NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type |
16509 | 2a93 | 4200 | cing | 1-original | 14 | MR format | nomenclature mapping |
Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 1H ACE 2 1HA ACE 2 -0.952 20.380 20.380 2 2H ACE 2 2HA ACE 2 -2.303 21.222 21.222 3 3H ACE 2 3HA ACE 2 -1.007 22.143 22.143 4 H CYS 3 H CYS 3 -1.420 22.959 22.959 5 HA CYS 3 HA CYS 3 0.094 21.436 21.436 6 1HB CYS 3 2HB CYS 3 -1.999 22.855 22.855 7 2HB CYS 3 1HB CYS 3 -0.928 24.249 24.249 8 H GLY 4 H GLY 4 2.192 21.672 21.672 9 1HA GLY 4 2HA GLY 4 3.565 24.184 24.184 10 2HA GLY 4 1HA GLY 4 3.980 23.082 23.082 11 H GLY 5 H GLY 5 3.898 20.648 20.648 12 1HA GLY 5 2HA GLY 5 5.890 20.918 20.918 13 2HA GLY 5 1HA GLY 5 6.212 19.860 19.860 14 H VAL 6 H VAL 6 3.634 20.496 20.496 15 HA VAL 6 HA VAL 6 2.433 17.944 17.944 16 HB VAL 6 HB VAL 6 2.464 19.765 19.765 17 1HG1 VAL 6 1HG1 VAL 6 0.897 17.382 17.382 18 2HG1 VAL 6 3HG1 VAL 6 0.023 18.664 18.664 19 3HG1 VAL 6 2HG1 VAL 6 1.386 17.866 17.866 20 1HG2 VAL 6 3HG2 VAL 6 0.891 19.838 19.838 21 2HG2 VAL 6 2HG2 VAL 6 1.729 21.161 21.161 22 3HG2 VAL 6 1HG2 VAL 6 0.232 20.518 20.518 23 H GLN 7 H GLN 7 5.118 19.192 19.192 24 HA GLN 7 HA GLN 7 5.354 17.099 17.099 25 1HB GLN 7 2HB GLN 7 7.494 18.872 18.872 26 2HB GLN 7 1HB GLN 7 7.724 17.828 17.828 27 1HG GLN 7 2HG GLN 7 6.121 19.056 19.056 28 2HG GLN 7 1HG GLN 7 5.562 19.940 19.940 29 1HE2 GLN 7 2HE2 GLN 7 8.738 21.316 21.316 30 2HE2 GLN 7 1HE2 GLN 7 7.825 19.985 19.985 31 H ALA 8 H ALA 8 6.726 17.529 17.529 32 HA ALA 8 HA ALA 8 8.298 15.162 15.162 33 1HB ALA 8 3HB ALA 8 7.121 16.728 16.728 34 2HB ALA 8 2HB ALA 8 8.316 15.442 15.442 35 3HB ALA 8 1HB ALA 8 8.732 16.926 16.926 36 H GLU 9 H GLU 9 5.119 15.881 15.881 37 HA GLU 9 HA GLU 9 4.603 13.260 13.260 38 1HB GLU 9 2HB GLU 9 3.364 15.564 15.564 39 2HB GLU 9 1HB GLU 9 2.344 15.001 15.001 40 1HG GLU 9 2HG GLU 9 1.749 13.008 13.008 41 2HG GLU 9 1HG GLU 9 3.007 13.266 13.266 42 H GLU 10 H GLU 10 3.980 14.877 14.877 43 HA GLU 10 HA GLU 10 2.381 12.784 12.784 44 1HB GLU 10 2HB GLU 10 2.410 15.167 15.167 45 2HB GLU 10 1HB GLU 10 4.002 14.847 14.847 46 1HG GLU 10 2HG GLU 10 2.894 12.840 12.840 47 2HG GLU 10 1HG GLU 10 1.359 13.593 13.593 48 H GLN 11 H GLN 11 5.812 13.490 13.490 49 HA GLN 11 HA GLN 11 6.709 11.743 11.743 50 1HB GLN 11 2HB GLN 11 8.063 13.500 13.500 51 2HB GLN 11 1HB GLN 11 8.219 12.287 12.287 52 1HG GLN 11 2HG GLN 11 9.396 10.790 10.790 53 2HG GLN 11 1HG GLN 11 8.924 11.672 11.672 54 1HE2 GLN 11 2HE2 GLN 11 11.339 14.303 14.303 55 2HE2 GLN 11 1HE2 GLN 11 9.779 14.040 14.040 56 H LYS 12 H LYS 12 5.958 11.220 11.220 57 HA LYS 12 HA LYS 12 6.916 8.526 8.526 58 1HB LYS 12 2HB LYS 12 4.985 10.043 10.043 59 2HB LYS 12 1HB LYS 12 5.542 8.402 8.402 60 1HG LYS 12 2HG LYS 12 7.931 9.511 9.511 61 2HG LYS 12 1HG LYS 12 7.062 10.976 10.976 62 1HD LYS 12 2HD LYS 12 6.460 10.080 10.080 63 2HD LYS 12 1HD LYS 12 6.872 8.436 8.436 64 1HE LYS 12 2HE LYS 12 9.273 9.456 9.456 65 2HE LYS 12 1HE LYS 12 8.695 10.700 10.700 66 1HZ LYS 12 2HZ LYS 12 8.448 7.813 7.813 67 2HZ LYS 12 1HZ LYS 12 9.831 8.706 8.706 68 3HZ LYS 12 3HZ LYS 12 8.322 9.127 9.127 69 H LEU 13 H LEU 13 3.791 10.036 10.036 70 HA LEU 13 HA LEU 13 2.212 7.698 7.698 71 1HB LEU 13 2HB LEU 13 1.933 10.452 10.452 72 2HB LEU 13 1HB LEU 13 0.889 9.212 9.212 73 HG LEU 13 HG LEU 13 1.181 9.618 9.618 74 1HD1 LEU 13 1HD1 LEU 13 -0.699 10.883 10.883 75 2HD1 LEU 13 3HD1 LEU 13 -1.159 10.677 10.677 76 3HD1 LEU 13 2HD1 LEU 13 0.240 11.667 11.667 77 1HD2 LEU 13 1HD2 LEU 13 0.215 7.480 7.480 78 2HD2 LEU 13 3HD2 LEU 13 -0.477 8.031 8.031 79 3HD2 LEU 13 2HD2 LEU 13 -1.237 8.482 8.482 80 H ILE 14 H ILE 14 4.252 9.172 9.172 81 HA ILE 14 HA ILE 14 3.336 7.505 7.505 82 HB ILE 14 HB ILE 14 5.904 9.094 9.094 83 1HG1 ILE 14 2HG1 ILE 14 3.496 10.020 10.020 84 2HG1 ILE 14 1HG1 ILE 14 3.499 10.217 10.217 85 1HG2 ILE 14 1HG2 ILE 14 5.838 7.366 7.366 86 2HG2 ILE 14 3HG2 ILE 14 4.367 8.111 8.111 87 3HG2 ILE 14 2HG2 ILE 14 5.886 9.006 9.006 88 1HD1 ILE 14 1HD1 ILE 14 5.971 11.035 11.035 89 2HD1 ILE 14 3HD1 ILE 14 4.551 12.060 12.060 90 3HD1 ILE 14 2HD1 ILE 14 5.196 11.763 11.763 91 H SER 15 H SER 15 6.381 7.647 7.647 92 HA SER 15 HA SER 15 7.526 5.318 5.318 93 1HB SER 15 2HB SER 15 8.932 5.314 5.314 94 2HB SER 15 1HB SER 15 8.879 6.880 6.880 95 HG SER 15 HG SER 15 8.340 6.443 6.443 96 H GLU 16 H GLU 16 5.339 5.799 5.799 97 HA GLU 16 HA GLU 16 5.488 3.192 3.192 98 1HB GLU 16 2HB GLU 16 4.432 5.185 5.185 99 2HB GLU 16 1HB GLU 16 3.064 5.002 5.002 100 1HG GLU 16 2HG GLU 16 3.011 2.538 2.538 101 2HG GLU 16 1HG GLU 16 4.002 3.122 3.122 102 H GLU 17 H GLU 17 3.581 4.589 4.589 103 HA GLU 17 HA GLU 17 1.820 2.379 2.379 104 1HB GLU 17 2HB GLU 17 1.446 4.706 4.706 105 2HB GLU 17 1HB GLU 17 2.681 4.364 4.364 106 1HG GLU 17 2HG GLU 17 1.271 2.231 2.231 107 2HG GLU 17 1HG GLU 17 -0.023 3.083 3.083 108 H ASP 18 H ASP 18 4.925 3.295 3.295 109 HA ASP 18 HA ASP 18 5.061 1.267 1.267 110 1HB ASP 18 2HB ASP 18 6.592 3.351 3.351 111 2HB ASP 18 1HB ASP 18 7.512 2.265 2.265 112 H LEU 19 H LEU 19 5.913 1.333 1.333 113 HA LEU 19 HA LEU 19 7.315 -1.116 -1.116 114 1HB LEU 19 2HB LEU 19 6.032 0.706 0.706 115 2HB LEU 19 1HB LEU 19 6.176 -0.969 -0.969 116 HG LEU 19 HG LEU 19 8.155 0.348 0.348 117 1HD1 LEU 19 3HD1 LEU 19 8.174 -2.139 -2.139 118 2HD1 LEU 19 2HD1 LEU 19 9.191 -1.389 -1.389 119 3HD1 LEU 19 1HD1 LEU 19 9.665 -1.321 -1.321 120 1HD2 LEU 19 1HD2 LEU 19 8.387 0.809 0.809 121 2HD2 LEU 19 3HD2 LEU 19 8.230 2.029 2.029 122 3HD2 LEU 19 2HD2 LEU 19 9.714 1.088 1.088 123 H LEU 20 H LEU 20 3.885 -0.329 -0.329 124 HA LEU 20 HA LEU 20 3.068 -2.999 -2.999 125 1HB LEU 20 2HB LEU 20 1.696 -0.438 -0.438 126 2HB LEU 20 1HB LEU 20 0.787 -1.934 -1.934 127 HG LEU 20 HG LEU 20 2.323 -1.578 -1.578 128 1HD1 LEU 20 2HD1 LEU 20 1.103 0.574 0.574 129 2HD1 LEU 20 1HD1 LEU 20 -0.399 -0.339 -0.339 130 3HD1 LEU 20 3HD1 LEU 20 0.487 -0.333 -0.333 131 1HD2 LEU 20 2HD2 LEU 20 0.840 -3.596 -3.596 132 2HD2 LEU 20 1HD2 LEU 20 0.808 -3.140 -3.140 133 3HD2 LEU 20 3HD2 LEU 20 -0.479 -2.606 -2.606 134 H ARG 21 H ARG 21 3.462 -1.137 -1.137 135 HA ARG 21 HA ARG 21 2.036 -2.816 -2.816 136 1HB ARG 21 2HB ARG 21 4.210 -0.786 -0.786 137 2HB ARG 21 1HB ARG 21 3.840 -1.845 -1.845 138 1HG ARG 21 2HG ARG 21 1.762 -0.929 -0.929 139 2HG ARG 21 1HG ARG 21 1.519 -0.606 -0.606 140 1HD ARG 21 2HD ARG 21 1.781 1.501 1.501 141 2HD ARG 21 1HD ARG 21 3.140 1.257 1.257 142 HE ARG 21 HE ARG 21 4.023 0.195 0.195 143 1HH1 ARG 21 1HH1 ARG 21 2.627 3.278 3.278 144 2HH1 ARG 21 2HH1 ARG 21 3.475 4.148 4.148 145 1HH2 ARG 21 1HH2 ARG 21 5.110 1.367 1.367 146 2HH2 ARG 21 2HH2 ARG 21 4.871 3.077 3.077 147 H LYS 22 H LYS 22 5.433 -2.800 -2.800 148 HA LYS 22 HA LYS 22 6.307 -4.909 -4.909 149 1HB LYS 22 2HB LYS 22 7.334 -3.860 -3.860 150 2HB LYS 22 1HB LYS 22 8.135 -5.157 -5.157 151 1HG LYS 22 2HG LYS 22 7.435 -2.606 -2.606 152 2HG LYS 22 1HG LYS 22 8.874 -2.666 -2.666 153 1HD LYS 22 2HD LYS 22 8.458 -4.907 -4.907 154 2HD LYS 22 1HD LYS 22 8.967 -3.350 -3.350 155 1HE LYS 22 2HE LYS 22 10.948 -3.326 -3.326 156 2HE LYS 22 1HE LYS 22 10.369 -4.638 -4.638 157 1HZ LYS 22 2HZ LYS 22 10.335 -6.001 -6.001 158 2HZ LYS 22 1HZ LYS 22 11.290 -4.770 -4.770 159 3HZ LYS 22 3HZ LYS 22 11.858 -5.641 -5.641 160 H ARG 23 H ARG 23 4.884 -4.846 -4.846 161 HA ARG 23 HA ARG 23 5.258 -7.614 -7.614 162 1HB ARG 23 2HB ARG 23 4.722 -5.759 -5.759 163 2HB ARG 23 1HB ARG 23 3.052 -5.887 -5.887 164 1HG ARG 23 2HG ARG 23 3.181 -8.367 -8.367 165 2HG ARG 23 1HG ARG 23 4.733 -8.056 -8.056 166 1HD ARG 23 2HD ARG 23 3.733 -6.630 -6.630 167 2HD ARG 23 1HD ARG 23 2.212 -6.568 -6.568 168 HE ARG 23 HE ARG 23 1.615 -8.556 -8.556 169 1HH1 ARG 23 1HH1 ARG 23 5.087 -8.162 -8.162 170 2HH1 ARG 23 2HH1 ARG 23 5.301 -9.555 -9.555 171 1HH2 ARG 23 1HH2 ARG 23 1.939 -10.364 -10.364 172 2HH2 ARG 23 2HH2 ARG 23 3.535 -10.792 -10.792 173 H ARG 24 H ARG 24 2.776 -5.758 -5.758 174 HA ARG 24 HA ARG 24 0.743 -7.717 -7.717 175 1HB ARG 24 2HB ARG 24 0.483 -5.286 -5.286 176 2HB ARG 24 1HB ARG 24 1.292 -5.666 -5.666 177 1HG ARG 24 2HG ARG 24 -0.435 -7.245 -7.245 178 2HG ARG 24 1HG ARG 24 -1.188 -7.100 -7.100 179 1HD ARG 24 2HD ARG 24 -1.726 -4.759 -4.759 180 2HD ARG 24 1HD ARG 24 -0.888 -4.823 -4.823 181 HE ARG 24 HE ARG 24 -3.545 -5.805 -5.805 182 1HH1 ARG 24 1HH1 ARG 24 -0.736 -6.147 -6.147 183 2HH1 ARG 24 2HH1 ARG 24 -1.639 -6.826 -6.826 184 1HH2 ARG 24 1HH2 ARG 24 -4.683 -6.692 -6.692 185 2HH2 ARG 24 2HH2 ARG 24 -3.855 -7.132 -7.132 186 H GLU 25 H GLU 25 3.171 -6.857 -6.857 187 HA GLU 25 HA GLU 25 2.532 -8.943 -8.943 188 1HB GLU 25 2HB GLU 25 4.063 -6.823 -6.823 189 2HB GLU 25 1HB GLU 25 5.339 -7.922 -7.922 190 1HG GLU 25 2HG GLU 25 5.403 -8.330 -8.330 191 2HG GLU 25 1HG GLU 25 4.197 -9.526 -9.526 192 H GLN 26 H GLN 26 4.666 -8.775 -8.775 193 HA GLN 26 HA GLN 26 6.080 -11.187 -11.187 194 1HB GLN 26 2HB GLN 26 5.459 -9.520 -9.520 195 2HB GLN 26 1HB GLN 26 6.228 -11.097 -11.097 196 1HG GLN 26 2HG GLN 26 8.055 -10.433 -10.433 197 2HG GLN 26 1HG GLN 26 7.264 -8.893 -8.893 198 1HE2 GLN 26 2HE2 GLN 26 8.961 -7.430 -7.430 199 2HE2 GLN 26 1HE2 GLN 26 8.463 -7.319 -7.319 200 H LEU 27 H LEU 27 3.079 -10.473 -10.473 201 HA LEU 27 HA LEU 27 2.621 -13.075 -13.075 202 1HB LEU 27 2HB LEU 27 0.743 -10.797 -10.797 203 2HB LEU 27 1HB LEU 27 0.196 -12.314 -12.314 204 HG LEU 27 HG LEU 27 2.503 -10.821 -10.821 205 1HD1 LEU 27 2HD1 LEU 27 0.348 -9.374 -9.374 206 2HD1 LEU 27 1HD1 LEU 27 -0.325 -10.366 -10.366 207 3HD1 LEU 27 3HD1 LEU 27 1.109 -9.385 -9.385 208 1HD2 LEU 27 3HD2 LEU 27 0.492 -12.902 -12.902 209 2HD2 LEU 27 2HD2 LEU 27 2.241 -12.896 -12.896 210 3HD2 LEU 27 1HD2 LEU 27 1.217 -11.882 -11.882 211 H LYS 28 H LYS 28 1.860 -11.534 -11.534 212 HA LYS 28 HA LYS 28 0.173 -13.635 -13.635 213 1HB LYS 28 2HB LYS 28 0.351 -11.179 -11.179 214 2HB LYS 28 1HB LYS 28 1.714 -11.767 -11.767 215 1HG LYS 28 2HG LYS 28 0.386 -13.050 -13.050 216 2HG LYS 28 1HG LYS 28 -0.780 -13.391 -13.391 217 1HD LYS 28 2HD LYS 28 -1.410 -10.894 -10.894 218 2HD LYS 28 1HD LYS 28 -0.534 -10.903 -10.903 219 1HE LYS 28 2HE LYS 28 -2.778 -11.376 -11.376 220 2HE LYS 28 1HE LYS 28 -1.978 -12.948 -12.948 221 1HZ LYS 28 1HZ LYS 28 -3.247 -11.982 -11.982 222 2HZ LYS 28 3HZ LYS 28 -4.215 -12.644 -12.644 223 3HZ LYS 28 2HZ LYS 28 -2.982 -13.577 -13.577 224 H HIS 29 H HIS 29 3.609 -12.945 -12.945 225 HA HIS 29 HA HIS 29 4.271 -14.908 -14.908 226 1HB HIS 29 2HB HIS 29 5.905 -13.432 -13.432 227 2HB HIS 29 1HB HIS 29 6.611 -14.621 -14.621 228 HD1 HIS 29 HD1 HIS 29 5.434 -14.064 -14.064 229 HD2 HIS 29 HD2 HIS 29 6.368 -10.958 -10.958 230 HE1 HIS 29 HE1 HIS 29 5.668 -11.978 -11.978 231 H LYS 30 H LYS 30 3.965 -14.888 -14.888 232 HA LYS 30 HA LYS 30 5.215 -17.404 -17.404 233 1HB LYS 30 2HB LYS 30 4.738 -15.615 -15.615 234 2HB LYS 30 1HB LYS 30 3.056 -16.142 -16.142 235 1HG LYS 30 2HG LYS 30 3.774 -17.547 -17.547 236 2HG LYS 30 1HG LYS 30 4.254 -18.542 -18.542 237 1HD LYS 30 2HD LYS 30 6.512 -17.872 -17.872 238 2HD LYS 30 1HD LYS 30 6.120 -16.466 -16.466 239 1HE LYS 30 2HE LYS 30 5.207 -18.286 -18.286 240 2HE LYS 30 1HE LYS 30 6.292 -19.355 -19.355 241 1HZ LYS 30 2HZ LYS 30 7.161 -16.748 -16.748 242 2HZ LYS 30 1HZ LYS 30 7.269 -18.198 -18.198 243 3HZ LYS 30 3HZ LYS 30 8.134 -18.019 -18.019 244 H LEU 31 H LEU 31 1.953 -16.402 -16.402 245 HA LEU 31 HA LEU 31 0.909 -19.111 -19.111 246 1HB LEU 31 2HB LEU 31 -0.284 -16.715 -16.715 247 2HB LEU 31 1HB LEU 31 -0.744 -17.017 -17.017 248 HG LEU 31 HG LEU 31 -2.448 -17.911 -17.911 249 1HD1 LEU 31 2HD1 LEU 31 -1.811 -19.124 -19.124 250 2HD1 LEU 31 1HD1 LEU 31 -0.883 -20.235 -20.235 251 3HD1 LEU 31 3HD1 LEU 31 -2.629 -20.108 -20.108 252 1HD2 LEU 31 2HD2 LEU 31 -0.586 -18.342 -18.342 253 2HD2 LEU 31 1HD2 LEU 31 -1.997 -19.399 -19.399 254 3HD2 LEU 31 3HD2 LEU 31 -0.470 -19.924 -19.924 255 H GLU 32 H GLU 32 1.466 -16.757 -16.757 256 HA GLU 32 HA GLU 32 0.566 -18.483 -18.483 257 1HB GLU 32 2HB GLU 32 0.717 -15.955 -15.955 258 2HB GLU 32 1HB GLU 32 2.463 -16.147 -16.147 259 1HG GLU 32 2HG GLU 32 0.666 -17.738 -17.738 260 2HG GLU 32 1HG GLU 32 0.931 -16.032 -16.032 261 H GLN 33 H GLN 33 3.844 -17.244 -17.244 262 HA GLN 33 HA GLN 33 5.168 -19.135 -19.135 263 1HB GLN 33 2HB GLN 33 5.990 -16.883 -16.883 264 2HB GLN 33 1HB GLN 33 6.581 -18.027 -18.027 265 1HG GLN 33 2HG GLN 33 7.138 -18.271 -18.271 266 2HG GLN 33 1HG GLN 33 8.245 -17.515 -17.515 267 1HE2 GLN 33 2HE2 GLN 33 9.416 -20.585 -20.585 268 2HE2 GLN 33 1HE2 GLN 33 9.482 -18.890 -18.890 269 H LEU 34 H LEU 34 5.251 -18.936 -18.936 270 HA LEU 34 HA LEU 34 6.006 -21.734 -21.734 271 1HB LEU 34 2HB LEU 34 5.748 -19.455 -19.455 272 2HB LEU 34 1HB LEU 34 5.634 -21.093 -21.093 273 HG LEU 34 HG LEU 34 7.888 -20.141 -20.141 274 1HD1 LEU 34 3HD1 LEU 34 7.766 -18.987 -18.987 275 2HD1 LEU 34 2HD1 LEU 34 7.947 -20.575 -20.575 276 3HD1 LEU 34 1HD1 LEU 34 9.235 -19.925 -19.925 277 1HD2 LEU 34 2HD2 LEU 34 7.267 -22.664 -22.664 278 2HD2 LEU 34 1HD2 LEU 34 7.765 -22.491 -22.491 279 3HD2 LEU 34 3HD2 LEU 34 8.933 -22.235 -22.235 280 1HN NH2 35 1HT LEU 34 4.723 -23.157 -23.157 281 2HN NH2 35 2HT LEU 34 3.031 -23.074 -23.074 282 1H ACE 2 1HA ACE 2 -1.396 28.671 28.671 283 2H ACE 2 2HA ACE 2 0.158 28.088 28.088 284 3H ACE 2 3HA ACE 2 -0.120 28.244 28.244 285 H CYS 3 H CYS 3 -1.815 26.860 26.860 286 HA CYS 3 HA CYS 3 -1.616 24.159 24.159 287 1HB CYS 3 2HB CYS 3 -3.040 25.150 25.150 288 2HB CYS 3 1HB CYS 3 -2.676 23.471 23.471 289 H GLY 4 H GLY 4 -2.984 23.553 23.553 290 1HA GLY 4 2HA GLY 4 -5.847 23.830 23.830 291 2HA GLY 4 1HA GLY 4 -5.221 24.688 24.688 292 H GLY 5 H GLY 5 -3.888 21.673 21.673 293 1HA GLY 5 2HA GLY 5 -5.326 19.986 19.986 294 2HA GLY 5 1HA GLY 5 -3.689 20.337 20.337 295 H MET 6 H MET 6 -4.625 20.085 20.085 296 HA MET 6 HA MET 6 -2.599 18.091 18.091 297 1HB MET 6 2HB MET 6 -4.720 19.215 19.215 298 2HB MET 6 1HB MET 6 -3.344 18.223 18.223 299 1HG MET 6 2HG MET 6 -1.779 19.906 19.906 300 2HG MET 6 1HG MET 6 -2.978 20.804 20.804 301 1HE MET 6 1HE MET 6 -2.278 19.108 19.108 302 2HE MET 6 3HE MET 6 -2.488 20.278 20.278 303 3HE MET 6 2HE MET 6 -3.873 19.379 19.379 304 H ARG 7 H ARG 7 -6.111 18.154 18.154 305 HA ARG 7 HA ARG 7 -6.348 15.385 15.385 306 1HB ARG 7 2HB ARG 7 -8.046 17.136 17.136 307 2HB ARG 7 1HB ARG 7 -8.517 17.195 17.195 308 1HG ARG 7 2HG ARG 7 -8.925 14.708 14.708 309 2HG ARG 7 1HG ARG 7 -8.662 14.802 14.802 310 1HD ARG 7 2HD ARG 7 -10.619 15.965 15.965 311 2HD ARG 7 1HD ARG 7 -10.605 16.714 16.714 312 HE ARG 7 HE ARG 7 -11.811 14.184 14.184 313 1HH1 ARG 7 1HH1 ARG 7 -10.420 16.077 16.077 314 2HH1 ARG 7 2HH1 ARG 7 -11.277 15.222 15.222 315 1HH2 ARG 7 1HH2 ARG 7 -12.907 13.094 13.094 316 2HH2 ARG 7 2HH2 ARG 7 -12.672 13.547 13.547 317 H ARG 8 H ARG 8 -6.595 17.299 17.299 318 HA ARG 8 HA ARG 8 -7.670 15.345 15.345 319 1HB ARG 8 2HB ARG 8 -7.354 17.783 17.783 320 2HB ARG 8 1HB ARG 8 -5.639 17.441 17.441 321 1HG ARG 8 2HG ARG 8 -6.149 15.846 15.846 322 2HG ARG 8 1HG ARG 8 -7.880 16.015 16.015 323 1HD ARG 8 2HD ARG 8 -7.520 18.527 18.527 324 2HD ARG 8 1HD ARG 8 -5.974 18.041 18.041 325 HE ARG 8 HE ARG 8 -7.906 16.410 16.410 326 1HH1 ARG 8 1HH1 ARG 8 -7.169 19.829 19.829 327 2HH1 ARG 8 2HH1 ARG 8 -7.856 20.168 20.168 328 1HH2 ARG 8 1HH2 ARG 8 -8.792 16.899 16.899 329 2HH2 ARG 8 2HH2 ARG 8 -8.768 18.526 18.526 330 H LYS 9 H LYS 9 -4.269 16.182 16.182 331 HA LYS 9 HA LYS 9 -3.225 14.067 14.067 332 1HB LYS 9 2HB LYS 9 -2.079 16.030 16.030 333 2HB LYS 9 1HB LYS 9 -1.118 14.619 14.619 334 1HG LYS 9 2HG LYS 9 -0.965 15.250 15.250 335 2HG LYS 9 1HG LYS 9 -2.443 16.211 16.211 336 1HD LYS 9 2HD LYS 9 -1.247 17.828 17.828 337 2HD LYS 9 1HD LYS 9 0.236 16.916 16.916 338 1HE LYS 9 2HE LYS 9 0.440 17.642 17.642 339 2HE LYS 9 1HE LYS 9 -1.304 17.750 17.750 340 1HZ LYS 9 3HZ LYS 9 -1.191 19.672 19.672 341 2HZ LYS 9 2HZ LYS 9 0.487 19.662 19.662 342 3HZ LYS 9 1HZ LYS 9 -0.578 19.949 19.949 343 H ASN 10 H ASN 10 -3.702 14.519 14.519 344 HA ASN 10 HA ASN 10 -2.547 12.092 12.092 345 1HB ASN 10 2HB ASN 10 -4.518 14.006 14.006 346 2HB ASN 10 1HB ASN 10 -4.296 12.431 12.431 347 1HD2 ASN 10 2HD2 ASN 10 -1.401 15.257 15.257 348 2HD2 ASN 10 1HD2 ASN 10 -2.808 15.550 15.550 349 H ASP 11 H ASP 11 -5.835 12.904 12.904 350 HA ASP 11 HA ASP 11 -7.063 10.453 10.453 351 1HB ASP 11 2HB ASP 11 -8.277 12.547 12.547 352 2HB ASP 11 1HB ASP 11 -7.785 12.238 12.238 353 H THR 12 H THR 12 -5.330 11.521 11.521 354 HA THR 12 HA THR 12 -5.879 9.270 9.270 355 HB THR 12 HB THR 12 -3.256 10.714 10.714 356 HG1 THR 12 HG1 THR 12 -5.782 11.739 11.739 357 1HG2 THR 12 3HG2 THR 12 -4.270 8.832 8.832 358 2HG2 THR 12 2HG2 THR 12 -5.166 10.189 10.189 359 3HG2 THR 12 1HG2 THR 12 -3.403 10.201 10.201 360 H HIS 13 H HIS 13 -3.407 9.937 9.937 361 HA HIS 13 HA HIS 13 -1.956 7.489 7.489 362 1HB HIS 13 2HB HIS 13 -1.803 9.418 9.418 363 2HB HIS 13 1HB HIS 13 -0.667 8.109 8.109 364 HD1 HIS 13 HD1 HIS 13 0.255 8.280 8.280 365 HD2 HIS 13 HD2 HIS 13 -0.863 11.780 11.780 366 HE1 HIS 13 HE1 HIS 13 1.354 10.188 10.188 367 H GLN 14 H GLN 14 -4.260 8.685 8.685 368 HA GLN 14 HA GLN 14 -4.219 6.461 6.461 369 1HB GLN 14 2HB GLN 14 -5.405 8.839 8.839 370 2HB GLN 14 1HB GLN 14 -6.782 7.921 7.921 371 1HG GLN 14 2HG GLN 14 -6.959 6.646 6.646 372 2HG GLN 14 1HG GLN 14 -5.223 6.685 6.685 373 1HE2 GLN 14 2HE2 GLN 14 -5.490 9.367 9.367 374 2HE2 GLN 14 1HE2 GLN 14 -4.562 8.083 8.083 375 H GLN 15 H GLN 15 -6.207 7.199 7.199 376 HA GLN 15 HA GLN 15 -7.892 4.940 4.940 377 1HB GLN 15 2HB GLN 15 -8.166 7.000 7.000 378 2HB GLN 15 1HB GLN 15 -6.999 6.240 6.240 379 1HG GLN 15 2HG GLN 15 -8.957 5.391 5.391 380 2HG GLN 15 1HG GLN 15 -8.608 4.143 4.143 381 1HE2 GLN 15 2HE2 GLN 15 -12.053 6.073 6.073 382 2HE2 GLN 15 1HE2 GLN 15 -11.123 5.968 5.968 383 H ASP 16 H ASP 16 -4.957 5.493 5.493 384 HA ASP 16 HA ASP 16 -4.794 2.898 2.898 385 1HB ASP 16 2HB ASP 16 -3.432 5.132 5.132 386 2HB ASP 16 1HB ASP 16 -2.277 4.377 4.377 387 H ILE 17 H ILE 17 -3.461 4.304 4.304 388 HA ILE 17 HA ILE 17 -1.909 2.082 2.082 389 HB ILE 17 HB ILE 17 -3.121 4.442 4.442 390 1HG1 ILE 17 2HG1 ILE 17 -1.074 4.744 4.744 391 2HG1 ILE 17 1HG1 ILE 17 -0.754 5.001 5.001 392 1HG2 ILE 17 1HG2 ILE 17 -1.989 1.970 1.970 393 2HG2 ILE 17 3HG2 ILE 17 -1.616 3.536 3.536 394 3HG2 ILE 17 2HG2 ILE 17 -3.294 3.018 3.018 395 1HD1 ILE 17 2HD1 ILE 17 -0.076 2.495 2.495 396 2HD1 ILE 17 1HD1 ILE 17 0.002 2.638 2.638 397 3HD1 ILE 17 3HD1 ILE 17 1.041 3.638 3.638 398 H ASP 18 H ASP 18 -4.849 3.175 3.175 399 HA ASP 18 HA ASP 18 -5.449 0.932 0.932 400 1HB ASP 18 2HB ASP 18 -7.062 3.168 3.168 401 2HB ASP 18 1HB ASP 18 -7.967 1.745 1.745 402 H ASP 19 H ASP 19 -5.977 1.440 1.440 403 HA ASP 19 HA ASP 19 -7.742 -0.796 -0.796 404 1HB ASP 19 2HB ASP 19 -7.591 1.155 1.155 405 2HB ASP 19 1HB ASP 19 -6.007 0.564 0.564 406 H LEU 20 H LEU 20 -4.268 -0.244 -0.244 407 HA LEU 20 HA LEU 20 -3.596 -2.758 -2.758 408 1HB LEU 20 2HB LEU 20 -2.027 -0.727 -0.727 409 2HB LEU 20 1HB LEU 20 -1.305 -2.239 -2.239 410 HG LEU 20 HG LEU 20 -2.773 -0.417 -0.417 411 1HD1 LEU 20 2HD1 LEU 20 -0.880 0.781 0.781 412 2HD1 LEU 20 1HD1 LEU 20 0.213 -0.400 -0.400 413 3HD1 LEU 20 3HD1 LEU 20 -0.713 0.686 0.686 414 1HD2 LEU 20 3HD2 LEU 20 -0.632 -2.545 -2.545 415 2HD2 LEU 20 2HD2 LEU 20 -2.333 -2.708 -2.708 416 3HD2 LEU 20 1HD2 LEU 20 -1.299 -1.587 -1.587 417 H LYS 21 H LYS 21 -3.834 -1.584 -1.584 418 HA LYS 21 HA LYS 21 -2.838 -3.897 -3.897 419 1HB LYS 21 2HB LYS 21 -4.577 -1.610 -1.610 420 2HB LYS 21 1HB LYS 21 -4.392 -3.003 -3.003 421 1HG LYS 21 2HG LYS 21 -1.869 -1.985 -1.985 422 2HG LYS 21 1HG LYS 21 -2.672 -0.880 -0.880 423 1HD LYS 21 2HD LYS 21 -1.591 -2.080 -2.080 424 2HD LYS 21 1HD LYS 21 -2.901 -3.236 -3.236 425 1HE LYS 21 2HE LYS 21 -1.318 -4.092 -4.092 426 2HE LYS 21 1HE LYS 21 -0.069 -3.351 -3.351 427 1HZ LYS 21 1HZ LYS 21 -0.966 -4.643 -4.643 428 2HZ LYS 21 3HZ LYS 21 -2.003 -5.448 -5.448 429 3HZ LYS 21 2HZ LYS 21 -0.320 -5.612 -5.612 430 H ARG 22 H ARG 22 -6.101 -2.938 -2.938 431 HA ARG 22 HA ARG 22 -7.502 -5.082 -5.082 432 1HB ARG 22 2HB ARG 22 -8.065 -3.237 -3.237 433 2HB ARG 22 1HB ARG 22 -9.139 -4.592 -4.592 434 1HG ARG 22 2HG ARG 22 -8.909 -3.621 -3.621 435 2HG ARG 22 1HG ARG 22 -8.651 -2.128 -2.128 436 1HD ARG 22 2HD ARG 22 -10.763 -3.060 -3.060 437 2HD ARG 22 1HD ARG 22 -11.085 -3.839 -3.839 438 HE ARG 22 HE ARG 22 -11.392 -1.057 -1.057 439 1HH1 ARG 22 1HH1 ARG 22 -10.485 -3.290 -3.290 440 2HH1 ARG 22 2HH1 ARG 22 -10.944 -2.209 -2.209 441 1HH2 ARG 22 1HH2 ARG 22 -11.978 0.322 0.322 442 2HH2 ARG 22 2HH2 ARG 22 -11.783 -0.182 -0.182 443 H GLN 23 H GLN 23 -5.788 -4.760 -4.760 444 HA GLN 23 HA GLN 23 -6.703 -7.285 -7.285 445 1HB GLN 23 2HB GLN 23 -4.739 -5.199 -5.199 446 2HB GLN 23 1HB GLN 23 -4.610 -6.812 -6.812 447 1HG GLN 23 2HG GLN 23 -7.274 -5.419 -5.419 448 2HG GLN 23 1HG GLN 23 -6.131 -5.053 -5.053 449 1HE2 GLN 23 2HE2 GLN 23 -6.224 -8.553 -8.553 450 2HE2 GLN 23 1HE2 GLN 23 -5.040 -7.418 -7.418 451 H ASN 24 H ASN 24 -3.622 -6.072 -6.072 452 HA ASN 24 HA ASN 24 -2.218 -8.511 -8.511 453 1HB ASN 24 2HB ASN 24 -1.851 -6.226 -6.226 454 2HB ASN 24 1HB ASN 24 -0.678 -7.501 -7.501 455 1HD2 ASN 24 2HD2 ASN 24 0.617 -5.109 -5.109 456 2HD2 ASN 24 1HD2 ASN 24 0.817 -5.759 -5.759 457 H ALA 25 H ALA 25 -4.302 -7.110 -7.110 458 HA ALA 25 HA ALA 25 -3.773 -8.954 -8.954 459 1HB ALA 25 1HB ALA 25 -6.070 -7.142 -7.142 460 2HB ALA 25 3HB ALA 25 -6.243 -8.333 -8.333 461 3HB ALA 25 2HB ALA 25 -4.978 -7.109 -7.109 462 H LEU 26 H LEU 26 -6.395 -8.904 -8.904 463 HA LEU 26 HA LEU 26 -7.441 -11.453 -11.453 464 1HB LEU 26 2HB LEU 26 -7.809 -9.724 -9.724 465 2HB LEU 26 1HB LEU 26 -8.608 -11.287 -11.287 466 HG LEU 26 HG LEU 26 -8.791 -9.137 -9.137 467 1HD1 LEU 26 3HD1 LEU 26 -10.470 -9.571 -9.571 468 2HD1 LEU 26 2HD1 LEU 26 -11.112 -8.763 -8.763 469 3HD1 LEU 26 1HD1 LEU 26 -9.736 -8.072 -8.072 470 1HD2 LEU 26 2HD2 LEU 26 -10.080 -11.774 -11.774 471 2HD2 LEU 26 1HD2 LEU 26 -9.554 -11.106 -11.106 472 3HD2 LEU 26 3HD2 LEU 26 -11.047 -10.536 -10.536 473 H LEU 27 H LEU 27 -5.001 -10.367 -10.367 474 HA LEU 27 HA LEU 27 -4.807 -12.670 -12.670 475 1HB LEU 27 2HB LEU 27 -2.970 -10.419 -10.419 476 2HB LEU 27 1HB LEU 27 -2.286 -11.845 -11.845 477 HG LEU 27 HG LEU 27 -4.782 -10.566 -10.566 478 1HD1 LEU 27 2HD1 LEU 27 -1.914 -9.751 -9.751 479 2HD1 LEU 27 1HD1 LEU 27 -3.310 -9.242 -9.242 480 3HD1 LEU 27 3HD1 LEU 27 -3.161 -8.742 -8.742 481 1HD2 LEU 27 2HD2 LEU 27 -3.952 -12.822 -12.822 482 2HD2 LEU 27 1HD2 LEU 27 -4.043 -11.619 -11.619 483 3HD2 LEU 27 3HD2 LEU 27 -2.484 -12.027 -12.027 484 H GLU 28 H GLU 28 -2.608 -11.719 -11.719 485 HA GLU 28 HA GLU 28 -1.274 -14.154 -14.154 486 1HB GLU 28 2HB GLU 28 -0.656 -13.368 -13.368 487 2HB GLU 28 1HB GLU 28 -0.460 -12.110 -12.110 488 1HG GLU 28 2HG GLU 28 -2.912 -11.459 -11.459 489 2HG GLU 28 1HG GLU 28 -2.559 -12.366 -12.366 490 H GLN 29 H GLN 29 -4.345 -13.102 -13.102 491 HA GLN 29 HA GLN 29 -4.709 -15.068 -15.068 492 1HB GLN 29 2HB GLN 29 -6.158 -12.962 -12.962 493 2HB GLN 29 1HB GLN 29 -7.029 -14.129 -14.129 494 1HG GLN 29 2HG GLN 29 -8.160 -14.183 -14.183 495 2HG GLN 29 1HG GLN 29 -7.111 -15.601 -15.601 496 1HE2 GLN 29 2HE2 GLN 29 -6.729 -13.470 -13.470 497 2HE2 GLN 29 1HE2 GLN 29 -8.115 -14.026 -14.026 498 H GLN 30 H GLN 30 -5.131 -15.139 -15.139 499 HA GLN 30 HA GLN 30 -6.397 -17.764 -17.764 500 1HB GLN 30 2HB GLN 30 -5.578 -15.874 -15.874 501 2HB GLN 30 1HB GLN 30 -6.103 -17.523 -17.523 502 1HG GLN 30 2HG GLN 30 -7.795 -15.844 -15.844 503 2HG GLN 30 1HG GLN 30 -7.856 -15.527 -15.527 504 1HE2 GLN 30 2HE2 GLN 30 -9.585 -18.525 -18.525 505 2HE2 GLN 30 1HE2 GLN 30 -8.755 -17.185 -17.185 506 H VAL 31 H VAL 31 -3.262 -16.321 -16.321 507 HA VAL 31 HA VAL 31 -2.000 -18.547 -18.547 508 HB VAL 31 HB VAL 31 -0.704 -16.459 -16.459 509 1HG1 VAL 31 2HG1 VAL 31 0.251 -18.567 -18.567 510 2HG1 VAL 31 1HG1 VAL 31 1.090 -17.016 -17.016 511 3HG1 VAL 31 3HG1 VAL 31 1.010 -17.934 -17.934 512 1HG2 VAL 31 2HG2 VAL 31 -1.864 -16.339 -16.339 513 2HG2 VAL 31 1HG2 VAL 31 -1.586 -15.043 -15.043 514 3HG2 VAL 31 3HG2 VAL 31 -0.253 -15.640 -15.640 515 H ARG 32 H ARG 32 -2.590 -17.658 -17.658 516 HA ARG 32 HA ARG 32 -0.866 -19.499 -19.499 517 1HB ARG 32 2HB ARG 32 -2.419 -17.554 -17.554 518 2HB ARG 32 1HB ARG 32 -3.506 -18.910 -18.910 519 1HG ARG 32 2HG ARG 32 -2.297 -19.052 -19.052 520 2HG ARG 32 1HG ARG 32 -1.210 -19.986 -19.986 521 1HD ARG 32 2HD ARG 32 -0.238 -17.580 -17.580 522 2HD ARG 32 1HD ARG 32 -0.930 -17.182 -17.182 523 HE ARG 32 HE ARG 32 0.684 -19.575 -19.575 524 1HH1 ARG 32 1HH1 ARG 32 0.738 -16.079 -16.079 525 2HH1 ARG 32 2HH1 ARG 32 2.224 -16.033 -16.033 526 1HH2 ARG 32 1HH2 ARG 32 2.619 -19.469 -19.469 527 2HH2 ARG 32 2HH2 ARG 32 3.281 -17.934 -17.934 528 H ALA 33 H ALA 33 -4.089 -19.835 -19.835 529 HA ALA 33 HA ALA 33 -4.636 -22.412 -22.412 530 1HB ALA 33 3HB ALA 33 -6.290 -20.704 -20.704 531 2HB ALA 33 2HB ALA 33 -5.819 -21.431 -21.431 532 3HB ALA 33 1HB ALA 33 -6.563 -22.423 -22.423 533 H LEU 34 H LEU 34 -3.465 -21.303 -21.303 534 HA LEU 34 HA LEU 34 -2.969 -24.051 -24.051 535 1HB LEU 34 2HB LEU 34 -2.919 -21.370 -21.370 536 2HB LEU 34 1HB LEU 34 -1.926 -22.651 -22.651 537 HG LEU 34 HG LEU 34 -4.829 -23.106 -23.106 538 1HD1 LEU 34 2HD1 LEU 34 -3.657 -22.069 -22.069 539 2HD1 LEU 34 1HD1 LEU 34 -5.310 -22.653 -22.653 540 3HD1 LEU 34 3HD1 LEU 34 -4.778 -21.211 -21.211 541 1HD2 LEU 34 1HD2 LEU 34 -2.734 -24.451 -24.451 542 2HD2 LEU 34 3HD2 LEU 34 -3.683 -25.144 -25.144 543 3HD2 LEU 34 2HD2 LEU 34 -4.453 -24.774 -24.774 544 1HN NH2 35 1HT LEU 34 -0.616 -24.013 -24.013 545 2HN NH2 35 2HT LEU 34 0.683 -23.642 -23.642 Start of MODEL 2 1 1H ACE 2 1HA ACE 2 -2.830 25.628 25.628 2 2H ACE 2 2HA ACE 2 -2.914 26.907 26.907 3 3H ACE 2 3HA ACE 2 -2.279 27.256 27.256 4 H CYS 3 H CYS 3 -1.532 24.283 24.283 5 HA CYS 3 HA CYS 3 0.441 23.393 23.393 6 1HB CYS 3 2HB CYS 3 0.944 26.294 26.294 7 2HB CYS 3 1HB CYS 3 1.979 24.960 24.960 8 H GLY 4 H GLY 4 1.236 22.676 22.676 9 1HA GLY 4 2HA GLY 4 3.179 24.468 24.468 10 2HA GLY 4 1HA GLY 4 2.262 23.219 23.219 11 H GLY 5 H GLY 5 2.513 21.136 21.136 12 1HA GLY 5 2HA GLY 5 5.196 20.653 20.653 13 2HA GLY 5 1HA GLY 5 4.898 19.912 19.912 14 H VAL 6 H VAL 6 2.734 20.316 20.316 15 HA VAL 6 HA VAL 6 1.646 17.715 17.715 16 HB VAL 6 HB VAL 6 0.473 19.578 19.578 17 1HG1 VAL 6 3HG1 VAL 6 2.711 20.336 20.336 18 2HG1 VAL 6 2HG1 VAL 6 2.255 19.204 19.204 19 3HG1 VAL 6 1HG1 VAL 6 1.197 20.558 20.558 20 1HG2 VAL 6 3HG2 VAL 6 0.353 16.970 16.970 21 2HG2 VAL 6 2HG2 VAL 6 -0.634 18.192 18.192 22 3HG2 VAL 6 1HG2 VAL 6 0.856 17.628 17.628 23 H GLN 7 H GLN 7 4.374 19.028 19.028 24 HA GLN 7 HA GLN 7 4.810 16.890 16.890 25 1HB GLN 7 2HB GLN 7 6.856 18.733 18.733 26 2HB GLN 7 1HB GLN 7 7.106 17.739 17.739 27 1HG GLN 7 2HG GLN 7 4.925 18.999 18.999 28 2HG GLN 7 1HG GLN 7 5.449 20.210 20.210 29 1HE2 GLN 7 2HE2 GLN 7 7.485 19.766 19.766 30 2HE2 GLN 7 1HE2 GLN 7 6.140 18.796 18.796 31 H ALA 8 H ALA 8 5.660 17.375 17.375 32 HA ALA 8 HA ALA 8 7.488 15.181 15.181 33 1HB ALA 8 2HB ALA 8 6.052 16.932 16.932 34 2HB ALA 8 1HB ALA 8 6.787 15.434 15.434 35 3HB ALA 8 3HB ALA 8 7.783 16.663 16.663 36 H GLU 9 H GLU 9 4.108 15.608 15.608 37 HA GLU 9 HA GLU 9 3.718 12.934 12.934 38 1HB GLU 9 2HB GLU 9 1.646 14.892 14.892 39 2HB GLU 9 1HB GLU 9 1.331 13.448 13.448 40 1HG GLU 9 2HG GLU 9 2.905 14.448 14.448 41 2HG GLU 9 1HG GLU 9 2.797 15.954 15.954 42 H GLU 10 H GLU 10 3.334 14.554 14.554 43 HA GLU 10 HA GLU 10 2.011 12.400 12.400 44 1HB GLU 10 2HB GLU 10 2.175 14.878 14.878 45 2HB GLU 10 1HB GLU 10 3.741 14.425 14.425 46 1HG GLU 10 2HG GLU 10 2.364 12.433 12.433 47 2HG GLU 10 1HG GLU 10 0.999 13.520 13.520 48 H GLN 11 H GLN 11 5.361 13.260 13.260 49 HA GLN 11 HA GLN 11 6.585 11.568 11.568 50 1HB GLN 11 2HB GLN 11 7.625 13.394 13.394 51 2HB GLN 11 1HB GLN 11 7.810 12.064 12.064 52 1HG GLN 11 2HG GLN 11 8.844 10.794 10.794 53 2HG GLN 11 1HG GLN 11 9.067 12.413 12.413 54 1HE2 GLN 11 2HE2 GLN 11 12.101 12.575 12.575 55 2HE2 GLN 11 1HE2 GLN 11 11.337 12.635 12.635 56 H LYS 12 H LYS 12 5.928 11.025 11.025 57 HA LYS 12 HA LYS 12 6.808 8.348 8.348 58 1HB LYS 12 2HB LYS 12 5.436 8.166 8.166 59 2HB LYS 12 1HB LYS 12 6.472 9.594 9.594 60 1HG LYS 12 2HG LYS 12 4.615 11.014 11.014 61 2HG LYS 12 1HG LYS 12 3.564 9.615 9.615 62 1HD LYS 12 2HD LYS 12 4.216 9.118 9.118 63 2HD LYS 12 1HD LYS 12 4.572 10.844 10.844 64 1HE LYS 12 2HE LYS 12 2.245 11.172 11.172 65 2HE LYS 12 1HE LYS 12 1.938 9.494 9.494 66 1HZ LYS 12 1HZ LYS 12 2.761 10.233 10.233 67 2HZ LYS 12 3HZ LYS 12 2.467 11.810 11.810 68 3HZ LYS 12 2HZ LYS 12 1.194 10.687 10.687 69 H LEU 13 H LEU 13 3.764 9.801 9.801 70 HA LEU 13 HA LEU 13 2.183 7.441 7.441 71 1HB LEU 13 2HB LEU 13 1.951 10.123 10.123 72 2HB LEU 13 1HB LEU 13 0.872 8.821 8.821 73 HG LEU 13 HG LEU 13 1.266 9.504 9.504 74 1HD1 LEU 13 1HD1 LEU 13 -0.765 10.673 10.673 75 2HD1 LEU 13 3HD1 LEU 13 -0.795 10.877 10.877 76 3HD1 LEU 13 2HD1 LEU 13 0.528 11.560 11.560 77 1HD2 LEU 13 2HD2 LEU 13 -0.591 7.854 7.854 78 2HD2 LEU 13 1HD2 LEU 13 0.117 7.498 7.498 79 3HD2 LEU 13 3HD2 LEU 13 -1.243 8.613 8.613 80 H ILE 14 H ILE 14 4.272 8.936 8.936 81 HA ILE 14 HA ILE 14 3.546 7.091 7.091 82 HB ILE 14 HB ILE 14 5.924 8.960 8.960 83 1HG1 ILE 14 2HG1 ILE 14 3.450 9.476 9.476 84 2HG1 ILE 14 1HG1 ILE 14 3.436 9.840 9.840 85 1HG2 ILE 14 3HG2 ILE 14 4.677 7.388 7.388 86 2HG2 ILE 14 2HG2 ILE 14 5.736 8.770 8.770 87 3HG2 ILE 14 1HG2 ILE 14 6.350 7.344 7.344 88 1HD1 ILE 14 3HD1 ILE 14 5.790 10.968 10.968 89 2HD1 ILE 14 2HD1 ILE 14 4.974 11.134 11.134 90 3HD1 ILE 14 1HD1 ILE 14 4.266 11.848 11.848 91 H SER 15 H SER 15 6.438 7.592 7.592 92 HA SER 15 HA SER 15 7.922 5.412 5.412 93 1HB SER 15 2HB SER 15 8.789 7.256 7.256 94 2HB SER 15 1HB SER 15 7.973 6.476 6.476 95 HG SER 15 HG SER 15 9.596 5.160 5.160 96 H GLU 16 H GLU 16 5.487 5.624 5.624 97 HA GLU 16 HA GLU 16 5.845 2.948 2.948 98 1HB GLU 16 2HB GLU 16 4.739 4.851 4.851 99 2HB GLU 16 1HB GLU 16 3.331 4.606 4.606 100 1HG GLU 16 2HG GLU 16 2.742 3.161 3.161 101 2HG GLU 16 1HG GLU 16 3.754 2.055 2.055 102 H GLU 17 H GLU 17 3.768 4.496 4.496 103 HA GLU 17 HA GLU 17 2.107 2.235 2.235 104 1HB GLU 17 2HB GLU 17 1.635 4.659 4.659 105 2HB GLU 17 1HB GLU 17 2.754 4.413 4.413 106 1HG GLU 17 2HG GLU 17 1.356 2.363 2.363 107 2HG GLU 17 1HG GLU 17 0.157 2.960 2.960 108 H ASP 18 H ASP 18 5.159 3.389 3.389 109 HA ASP 18 HA ASP 18 5.320 1.655 1.655 110 1HB ASP 18 2HB ASP 18 6.806 3.659 3.659 111 2HB ASP 18 1HB ASP 18 7.673 2.637 2.637 112 H LEU 19 H LEU 19 6.273 1.294 1.294 113 HA LEU 19 HA LEU 19 7.650 -1.161 -1.161 114 1HB LEU 19 2HB LEU 19 7.288 0.542 0.542 115 2HB LEU 19 1HB LEU 19 6.076 -0.666 -0.666 116 HG LEU 19 HG LEU 19 7.998 -2.379 -2.379 117 1HD1 LEU 19 3HD1 LEU 19 9.495 -0.552 -0.552 118 2HD1 LEU 19 2HD1 LEU 19 9.609 0.075 0.075 119 3HD1 LEU 19 1HD1 LEU 19 10.227 -1.534 -1.534 120 1HD2 LEU 19 2HD2 LEU 19 7.744 -0.603 -0.603 121 2HD2 LEU 19 1HD2 LEU 19 7.131 -2.242 -2.242 122 3HD2 LEU 19 3HD2 LEU 19 8.862 -1.967 -1.967 123 H LEU 20 H LEU 20 4.247 -0.390 -0.390 124 HA LEU 20 HA LEU 20 3.387 -3.080 -3.080 125 1HB LEU 20 2HB LEU 20 2.060 -0.454 -0.454 126 2HB LEU 20 1HB LEU 20 1.125 -1.909 -1.909 127 HG LEU 20 HG LEU 20 2.657 -1.693 -1.693 128 1HD1 LEU 20 1HD1 LEU 20 -0.117 -0.583 -0.583 129 2HD1 LEU 20 3HD1 LEU 20 0.638 -0.725 -0.725 130 3HD1 LEU 20 2HD1 LEU 20 1.318 0.371 0.371 131 1HD2 LEU 20 2HD2 LEU 20 0.177 -3.141 -3.141 132 2HD2 LEU 20 1HD2 LEU 20 1.715 -3.853 -3.853 133 3HD2 LEU 20 3HD2 LEU 20 0.667 -3.107 -3.107 134 H ARG 21 H ARG 21 3.845 -1.012 -1.012 135 HA ARG 21 HA ARG 21 2.375 -2.481 -2.481 136 1HB ARG 21 2HB ARG 21 4.619 -0.521 -0.521 137 2HB ARG 21 1HB ARG 21 4.305 -1.487 -1.487 138 1HG ARG 21 2HG ARG 21 2.274 -0.497 -0.497 139 2HG ARG 21 1HG ARG 21 1.928 -0.294 -0.294 140 1HD ARG 21 2HD ARG 21 2.336 1.870 1.870 141 2HD ARG 21 1HD ARG 21 3.434 1.593 1.593 142 HE ARG 21 HE ARG 21 4.482 0.663 0.663 143 1HH1 ARG 21 1HH1 ARG 21 4.099 3.441 3.441 144 2HH1 ARG 21 2HH1 ARG 21 5.466 4.271 4.271 145 1HH2 ARG 21 1HH2 ARG 21 6.257 1.778 1.778 146 2HH2 ARG 21 2HH2 ARG 21 6.678 3.338 3.338 147 H LYS 22 H LYS 22 5.697 -2.792 -2.792 148 HA LYS 22 HA LYS 22 6.476 -4.819 -4.819 149 1HB LYS 22 2HB LYS 22 7.592 -4.070 -4.070 150 2HB LYS 22 1HB LYS 22 8.348 -5.217 -5.217 151 1HG LYS 22 2HG LYS 22 8.162 -3.280 -3.280 152 2HG LYS 22 1HG LYS 22 7.980 -2.249 -2.249 153 1HD LYS 22 2HD LYS 22 10.104 -2.978 -2.978 154 2HD LYS 22 1HD LYS 22 10.260 -4.209 -4.209 155 1HE LYS 22 2HE LYS 22 10.117 -2.253 -2.253 156 2HE LYS 22 1HE LYS 22 10.432 -1.210 -1.210 157 1HZ LYS 22 3HZ LYS 22 12.438 -2.513 -2.513 158 2HZ LYS 22 2HZ LYS 22 12.142 -3.449 -3.449 159 3HZ LYS 22 1HZ LYS 22 12.486 -1.791 -1.791 160 H ARG 23 H ARG 23 4.958 -4.818 -4.818 161 HA ARG 23 HA ARG 23 5.238 -7.618 -7.618 162 1HB ARG 23 2HB ARG 23 4.639 -5.666 -5.666 163 2HB ARG 23 1HB ARG 23 2.983 -6.000 -6.000 164 1HG ARG 23 2HG ARG 23 3.083 -8.246 -8.246 165 2HG ARG 23 1HG ARG 23 4.839 -8.191 -8.191 166 1HD ARG 23 2HD ARG 23 4.666 -6.596 -6.596 167 2HD ARG 23 1HD ARG 23 2.924 -6.486 -6.486 168 HE ARG 23 HE ARG 23 3.351 -9.148 -9.148 169 1HH1 ARG 23 1HH1 ARG 23 4.238 -6.208 -6.208 170 2HH1 ARG 23 2HH1 ARG 23 4.223 -6.958 -6.958 171 1HH2 ARG 23 1HH2 ARG 23 3.344 -10.087 -10.087 172 2HH2 ARG 23 2HH2 ARG 23 3.722 -9.137 -9.137 173 H ARG 24 H ARG 24 2.765 -5.597 -5.597 174 HA ARG 24 HA ARG 24 0.786 -7.619 -7.619 175 1HB ARG 24 2HB ARG 24 0.433 -5.113 -5.113 176 2HB ARG 24 1HB ARG 24 1.151 -5.256 -5.256 177 1HG ARG 24 2HG ARG 24 -0.633 -6.457 -6.457 178 2HG ARG 24 1HG ARG 24 -1.043 -7.154 -7.154 179 1HD ARG 24 2HD ARG 24 -2.276 -5.321 -5.321 180 2HD ARG 24 1HD ARG 24 -1.311 -4.200 -4.200 181 HE ARG 24 HE ARG 24 -3.685 -5.580 -5.580 182 1HH1 ARG 24 1HH1 ARG 24 -0.650 -4.213 -4.213 183 2HH1 ARG 24 2HH1 ARG 24 -1.214 -3.944 -3.944 184 1HH2 ARG 24 1HH2 ARG 24 -4.381 -5.212 -5.212 185 2HH2 ARG 24 2HH2 ARG 24 -3.308 -4.504 -4.504 186 H GLU 25 H GLU 25 3.337 -6.428 -6.428 187 HA GLU 25 HA GLU 25 2.687 -8.049 -8.049 188 1HB GLU 25 2HB GLU 25 4.379 -6.031 -6.031 189 2HB GLU 25 1HB GLU 25 5.533 -7.332 -7.332 190 1HG GLU 25 2HG GLU 25 4.419 -8.395 -8.395 191 2HG GLU 25 1HG GLU 25 3.972 -6.723 -6.723 192 H GLN 26 H GLN 26 4.851 -8.535 -8.535 193 HA GLN 26 HA GLN 26 5.896 -11.037 -11.037 194 1HB GLN 26 2HB GLN 26 6.921 -9.551 -9.551 195 2HB GLN 26 1HB GLN 26 5.646 -10.091 -10.091 196 1HG GLN 26 2HG GLN 26 6.353 -12.461 -12.461 197 2HG GLN 26 1HG GLN 26 7.718 -11.827 -11.827 198 1HE2 GLN 26 2HE2 GLN 26 9.639 -11.266 -11.266 199 2HE2 GLN 26 1HE2 GLN 26 9.587 -11.463 -11.463 200 H LEU 27 H LEU 27 3.187 -10.101 -10.101 201 HA LEU 27 HA LEU 27 2.470 -12.683 -12.683 202 1HB LEU 27 2HB LEU 27 0.950 -10.105 -10.105 203 2HB LEU 27 1HB LEU 27 0.128 -11.583 -11.583 204 HG LEU 27 HG LEU 27 2.594 -10.477 -10.477 205 1HD1 LEU 27 3HD1 LEU 27 -0.354 -10.123 -10.123 206 2HD1 LEU 27 2HD1 LEU 27 0.844 -9.983 -9.983 207 3HD1 LEU 27 1HD1 LEU 27 0.899 -8.886 -8.886 208 1HD2 LEU 27 3HD2 LEU 27 0.803 -12.843 -12.843 209 2HD2 LEU 27 2HD2 LEU 27 2.543 -12.707 -12.707 210 3HD2 LEU 27 1HD2 LEU 27 1.426 -12.058 -12.058 211 H LYS 28 H LYS 28 1.641 -10.851 -10.851 212 HA LYS 28 HA LYS 28 -0.393 -12.548 -12.548 213 1HB LYS 28 2HB LYS 28 0.545 -10.184 -10.184 214 2HB LYS 28 1HB LYS 28 1.439 -11.222 -11.222 215 1HG LYS 28 2HG LYS 28 -0.624 -12.246 -12.246 216 2HG LYS 28 1HG LYS 28 -1.562 -11.357 -11.357 217 1HD LYS 28 2HD LYS 28 -1.864 -9.967 -9.967 218 2HD LYS 28 1HD LYS 28 -0.386 -9.265 -9.265 219 1HE LYS 28 2HE LYS 28 0.973 -10.298 -10.298 220 2HE LYS 28 1HE LYS 28 -0.249 -11.508 -11.508 221 1HZ LYS 28 2HZ LYS 28 -1.631 -9.707 -9.707 222 2HZ LYS 28 1HZ LYS 28 -0.365 -8.609 -8.609 223 3HZ LYS 28 3HZ LYS 28 -0.157 -9.876 -9.876 224 H HIS 29 H HIS 29 3.119 -12.538 -12.538 225 HA HIS 29 HA HIS 29 3.245 -14.642 -14.642 226 1HB HIS 29 2HB HIS 29 5.268 -13.750 -13.750 227 2HB HIS 29 1HB HIS 29 5.608 -14.893 -14.893 228 HD1 HIS 29 HD1 HIS 29 4.237 -13.611 -13.611 229 HD2 HIS 29 HD2 HIS 29 6.421 -11.397 -11.397 230 HE1 HIS 29 HE1 HIS 29 4.915 -11.468 -11.468 231 H LYS 30 H LYS 30 3.104 -14.608 -14.608 232 HA LYS 30 HA LYS 30 3.750 -17.317 -17.317 233 1HB LYS 30 2HB LYS 30 2.365 -15.170 -15.170 234 2HB LYS 30 1HB LYS 30 2.094 -16.832 -16.832 235 1HG LYS 30 2HG LYS 30 4.008 -16.101 -16.101 236 2HG LYS 30 1HG LYS 30 4.639 -17.116 -17.116 237 1HD LYS 30 2HD LYS 30 4.973 -15.023 -15.023 238 2HD LYS 30 1HD LYS 30 4.549 -14.089 -14.089 239 1HE LYS 30 2HE LYS 30 7.012 -14.357 -14.357 240 2HE LYS 30 1HE LYS 30 6.412 -15.080 -15.080 241 1HZ LYS 30 2HZ LYS 30 6.644 -16.691 -16.691 242 2HZ LYS 30 1HZ LYS 30 8.002 -16.430 -16.430 243 3HZ LYS 30 3HZ LYS 30 6.633 -17.206 -17.206 244 H LEU 31 H LEU 31 0.788 -15.717 -15.717 245 HA LEU 31 HA LEU 31 -0.883 -18.038 -18.038 246 1HB LEU 31 2HB LEU 31 -1.260 -15.294 -15.294 247 2HB LEU 31 1HB LEU 31 -2.410 -16.546 -16.546 248 HG LEU 31 HG LEU 31 -2.399 -17.060 -17.060 249 1HD1 LEU 31 1HD1 LEU 31 -1.606 -14.137 -14.137 250 2HD1 LEU 31 3HD1 LEU 31 -2.206 -14.925 -14.925 251 3HD1 LEU 31 2HD1 LEU 31 -0.670 -15.429 -15.429 252 1HD2 LEU 31 1HD2 LEU 31 -4.203 -16.039 -16.039 253 2HD2 LEU 31 3HD2 LEU 31 -4.466 -16.010 -16.010 254 3HD2 LEU 31 2HD2 LEU 31 -3.878 -14.568 -14.568 255 H GLU 32 H GLU 32 0.622 -16.406 -16.406 256 HA GLU 32 HA GLU 32 -0.237 -18.607 -18.607 257 1HB GLU 32 2HB GLU 32 0.605 -17.142 -17.142 258 2HB GLU 32 1HB GLU 32 -0.676 -16.393 -16.393 259 1HG GLU 32 2HG GLU 32 0.729 -14.831 -14.831 260 2HG GLU 32 1HG GLU 32 2.105 -15.933 -15.933 261 H GLN 33 H GLN 33 1.903 -18.854 -18.854 262 HA GLN 33 HA GLN 33 4.421 -18.894 -18.894 263 1HB GLN 33 2HB GLN 33 3.870 -18.826 -18.826 264 2HB GLN 33 1HB GLN 33 3.940 -20.580 -20.580 265 1HG GLN 33 2HG GLN 33 6.163 -19.900 -19.900 266 2HG GLN 33 1HG GLN 33 6.175 -20.233 -20.233 267 1HE2 GLN 33 2HE2 GLN 33 7.267 -16.986 -16.986 268 2HE2 GLN 33 1HE2 GLN 33 7.214 -18.628 -18.628 269 H LEU 34 H LEU 34 2.368 -21.507 -21.507 270 HA LEU 34 HA LEU 34 3.441 -23.274 -23.274 271 1HB LEU 34 2HB LEU 34 2.711 -23.821 -23.821 272 2HB LEU 34 1HB LEU 34 2.685 -25.118 -25.118 273 HG LEU 34 HG LEU 34 5.095 -23.371 -23.371 274 1HD1 LEU 34 2HD1 LEU 34 4.559 -23.834 -23.834 275 2HD1 LEU 34 1HD1 LEU 34 4.676 -25.557 -25.557 276 3HD1 LEU 34 3HD1 LEU 34 6.093 -24.519 -24.519 277 1HD2 LEU 34 1HD2 LEU 34 4.531 -26.333 -26.333 278 2HD2 LEU 34 3HD2 LEU 34 4.967 -25.184 -25.184 279 3HD2 LEU 34 2HD2 LEU 34 6.151 -25.637 -25.637 280 1HN NH2 35 1HT LEU 34 1.899 -23.925 -23.925 281 2HN NH2 35 2HT LEU 34 0.226 -23.964 -23.964 282 1H ACE 2 1HA ACE 2 -4.764 26.606 26.606 283 2H ACE 2 2HA ACE 2 -3.967 26.878 26.878 284 3H ACE 2 3HA ACE 2 -4.362 25.238 25.238 285 H CYS 3 H CYS 3 -2.319 24.383 24.383 286 HA CYS 3 HA CYS 3 -0.148 25.762 25.762 287 1HB CYS 3 2HB CYS 3 -0.427 23.219 23.219 288 2HB CYS 3 1HB CYS 3 0.938 23.393 23.393 289 H GLY 4 H GLY 4 -2.275 23.001 23.001 290 1HA GLY 4 2HA GLY 4 -2.851 22.847 22.847 291 2HA GLY 4 1HA GLY 4 -1.111 22.675 22.675 292 H GLY 5 H GLY 5 -4.053 21.113 21.113 293 1HA GLY 5 2HA GLY 5 -4.596 18.898 18.898 294 2HA GLY 5 1HA GLY 5 -3.052 18.511 18.511 295 H MET 6 H MET 6 -3.795 20.263 20.263 296 HA MET 6 HA MET 6 -1.727 18.914 18.914 297 1HB MET 6 2HB MET 6 -2.743 21.270 21.270 298 2HB MET 6 1HB MET 6 -3.990 20.397 20.397 299 1HG MET 6 2HG MET 6 -2.287 19.367 19.367 300 2HG MET 6 1HG MET 6 -1.009 20.160 20.160 301 1HE MET 6 2HE MET 6 -4.063 20.384 20.384 302 2HE MET 6 1HE MET 6 -4.088 21.974 21.974 303 3HE MET 6 3HE MET 6 -4.573 21.790 21.790 304 H ARG 7 H ARG 7 -5.264 18.969 18.969 305 HA ARG 7 HA ARG 7 -5.142 16.551 16.551 306 1HB ARG 7 2HB ARG 7 -7.629 16.822 16.822 307 2HB ARG 7 1HB ARG 7 -6.740 18.235 18.235 308 1HG ARG 7 2HG ARG 7 -7.180 19.451 19.451 309 2HG ARG 7 1HG ARG 7 -7.664 18.000 18.000 310 1HD ARG 7 2HD ARG 7 -9.517 17.827 17.827 311 2HD ARG 7 1HD ARG 7 -9.178 19.538 19.538 312 HE ARG 7 HE ARG 7 -9.556 19.058 19.058 313 1HH1 ARG 7 1HH1 ARG 7 -11.354 19.138 19.138 314 2HH1 ARG 7 2HH1 ARG 7 -12.839 19.576 19.576 315 1HH2 ARG 7 1HH2 ARG 7 -11.514 19.629 19.629 316 2HH2 ARG 7 2HH2 ARG 7 -12.931 19.852 19.852 317 H ARG 8 H ARG 8 -5.928 17.465 17.465 318 HA ARG 8 HA ARG 8 -7.408 15.190 15.190 319 1HB ARG 8 2HB ARG 8 -7.142 17.300 17.300 320 2HB ARG 8 1HB ARG 8 -5.513 16.761 16.761 321 1HG ARG 8 2HG ARG 8 -6.701 14.547 14.547 322 2HG ARG 8 1HG ARG 8 -8.153 15.546 15.546 323 1HD ARG 8 2HD ARG 8 -5.581 16.007 16.007 324 2HD ARG 8 1HD ARG 8 -7.141 15.545 15.545 325 HE ARG 8 HE ARG 8 -7.620 17.913 17.913 326 1HH1 ARG 8 1HH1 ARG 8 -5.448 16.866 16.866 327 2HH1 ARG 8 2HH1 ARG 8 -5.398 18.422 18.422 328 1HH2 ARG 8 1HH2 ARG 8 -7.526 19.925 19.925 329 2HH2 ARG 8 2HH2 ARG 8 -6.563 20.140 20.140 330 H LYS 9 H LYS 9 -3.941 15.819 15.819 331 HA LYS 9 HA LYS 9 -3.232 13.287 13.287 332 1HB LYS 9 2HB LYS 9 -1.663 15.493 15.493 333 2HB LYS 9 1HB LYS 9 -0.906 13.964 13.964 334 1HG LYS 9 2HG LYS 9 -2.569 15.419 15.419 335 2HG LYS 9 1HG LYS 9 -0.919 15.959 15.959 336 1HD LYS 9 2HD LYS 9 -0.410 13.352 13.352 337 2HD LYS 9 1HD LYS 9 -1.880 13.397 13.397 338 1HE LYS 9 2HE LYS 9 -0.949 14.976 14.976 339 2HE LYS 9 1HE LYS 9 0.390 15.347 15.347 340 1HZ LYS 9 1HZ LYS 9 1.197 13.085 13.085 341 2HZ LYS 9 3HZ LYS 9 -0.081 12.745 12.745 342 3HZ LYS 9 2HZ LYS 9 1.097 13.890 13.890 343 H ASN 10 H ASN 10 -3.200 14.689 14.689 344 HA ASN 10 HA ASN 10 -2.118 12.420 12.420 345 1HB ASN 10 2HB ASN 10 -3.607 14.864 14.864 346 2HB ASN 10 1HB ASN 10 -3.469 13.520 13.520 347 1HD2 ASN 10 2HD2 ASN 10 0.166 14.880 14.880 348 2HD2 ASN 10 1HD2 ASN 10 -1.046 14.498 14.498 349 H ASP 11 H ASP 11 -5.427 13.441 13.441 350 HA ASP 11 HA ASP 11 -6.769 11.450 11.450 351 1HB ASP 11 2HB ASP 11 -7.838 13.490 13.490 352 2HB ASP 11 1HB ASP 11 -7.721 12.701 12.701 353 H THR 12 H THR 12 -5.825 11.565 11.565 354 HA THR 12 HA THR 12 -6.791 8.999 8.999 355 HB THR 12 HB THR 12 -5.324 9.176 9.176 356 HG1 THR 12 HG1 THR 12 -4.320 11.465 11.465 357 1HG2 THR 12 3HG2 THR 12 -6.974 11.491 11.491 358 2HG2 THR 12 2HG2 THR 12 -6.035 11.677 11.677 359 3HG2 THR 12 1HG2 THR 12 -7.239 10.394 10.394 360 H HIS 13 H HIS 13 -3.791 10.108 10.108 361 HA HIS 13 HA HIS 13 -2.273 7.745 7.745 362 1HB HIS 13 2HB HIS 13 -2.118 10.082 10.082 363 2HB HIS 13 1HB HIS 13 -1.111 8.667 8.667 364 HD1 HIS 13 HD1 HIS 13 -0.225 7.825 7.825 365 HD2 HIS 13 HD2 HIS 13 -0.477 11.843 11.843 366 HE1 HIS 13 HE1 HIS 13 1.300 9.087 9.087 367 H GLN 14 H GLN 14 -4.312 8.877 8.877 368 HA GLN 14 HA GLN 14 -3.883 6.728 6.728 369 1HB GLN 14 2HB GLN 14 -6.258 8.561 8.561 370 2HB GLN 14 1HB GLN 14 -6.149 7.369 7.369 371 1HG GLN 14 2HG GLN 14 -3.756 8.521 8.521 372 2HG GLN 14 1HG GLN 14 -4.599 9.888 9.888 373 1HE2 GLN 14 2HE2 GLN 14 -6.945 10.173 10.173 374 2HE2 GLN 14 1HE2 GLN 14 -6.860 10.336 10.336 375 H GLN 15 H GLN 15 -6.267 7.179 7.179 376 HA GLN 15 HA GLN 15 -7.762 4.830 4.830 377 1HB GLN 15 2HB GLN 15 -7.270 6.348 6.348 378 2HB GLN 15 1HB GLN 15 -8.469 5.071 5.071 379 1HG GLN 15 2HG GLN 15 -9.170 6.581 6.581 380 2HG GLN 15 1HG GLN 15 -8.463 7.846 7.846 381 1HE2 GLN 15 2HE2 GLN 15 -11.173 7.907 7.907 382 2HE2 GLN 15 1HE2 GLN 15 -9.701 8.598 8.598 383 H ASP 16 H ASP 16 -4.784 5.440 5.440 384 HA ASP 16 HA ASP 16 -4.639 2.953 2.953 385 1HB ASP 16 2HB ASP 16 -3.201 5.208 5.208 386 2HB ASP 16 1HB ASP 16 -2.119 4.279 4.279 387 H ILE 17 H ILE 17 -3.297 4.084 4.084 388 HA ILE 17 HA ILE 17 -1.883 1.757 1.757 389 HB ILE 17 HB ILE 17 -3.067 4.039 4.039 390 1HG1 ILE 17 2HG1 ILE 17 -0.466 3.886 3.886 391 2HG1 ILE 17 1HG1 ILE 17 -0.400 3.058 3.058 392 1HG2 ILE 17 1HG2 ILE 17 -2.046 1.443 1.443 393 2HG2 ILE 17 3HG2 ILE 17 -1.786 2.956 2.956 394 3HG2 ILE 17 2HG2 ILE 17 -3.426 2.413 2.413 395 1HD1 ILE 17 1HD1 ILE 17 -1.889 5.659 5.659 396 2HD1 ILE 17 3HD1 ILE 17 -0.134 5.662 5.662 397 3HD1 ILE 17 2HD1 ILE 17 -1.149 4.935 4.935 398 H ASP 18 H ASP 18 -4.893 2.772 2.772 399 HA ASP 18 HA ASP 18 -5.584 0.449 0.449 400 1HB ASP 18 2HB ASP 18 -7.130 2.755 2.755 401 2HB ASP 18 1HB ASP 18 -8.059 1.311 1.311 402 H ASP 19 H ASP 19 -5.910 1.167 1.167 403 HA ASP 19 HA ASP 19 -7.636 -1.067 -1.067 404 1HB ASP 19 2HB ASP 19 -7.511 1.007 1.007 405 2HB ASP 19 1HB ASP 19 -5.901 0.497 0.497 406 H LEU 20 H LEU 20 -4.175 -0.403 -0.403 407 HA LEU 20 HA LEU 20 -3.435 -2.836 -2.836 408 1HB LEU 20 2HB LEU 20 -1.884 -0.860 -0.860 409 2HB LEU 20 1HB LEU 20 -1.145 -2.289 -2.289 410 HG LEU 20 HG LEU 20 -2.750 -0.356 -0.356 411 1HD1 LEU 20 1HD1 LEU 20 0.127 -0.178 -0.178 412 2HD1 LEU 20 3HD1 LEU 20 -0.402 0.526 0.526 413 3HD1 LEU 20 2HD1 LEU 20 -1.100 1.089 1.089 414 1HD2 LEU 20 1HD2 LEU 20 -2.191 -2.611 -2.611 415 2HD2 LEU 20 3HD2 LEU 20 -1.403 -1.320 -1.320 416 3HD2 LEU 20 2HD2 LEU 20 -0.480 -2.266 -2.266 417 H LYS 21 H LYS 21 -3.360 -1.775 -1.775 418 HA LYS 21 HA LYS 21 -2.403 -4.189 -4.189 419 1HB LYS 21 2HB LYS 21 -4.090 -1.982 -1.982 420 2HB LYS 21 1HB LYS 21 -3.493 -3.348 -3.348 421 1HG LYS 21 2HG LYS 21 -1.168 -2.707 -2.707 422 2HG LYS 21 1HG LYS 21 -1.930 -1.150 -1.150 423 1HD LYS 21 2HD LYS 21 -2.382 -0.780 -0.780 424 2HD LYS 21 1HD LYS 21 -2.011 -2.454 -2.454 425 1HE LYS 21 2HE LYS 21 0.082 -0.706 -0.706 426 2HE LYS 21 1HE LYS 21 -0.206 -0.631 -0.631 427 1HZ LYS 21 1HZ LYS 21 0.281 -3.174 -3.174 428 2HZ LYS 21 3HZ LYS 21 1.533 -2.255 -2.255 429 3HZ LYS 21 2HZ LYS 21 0.316 -2.899 -2.899 430 H ARG 22 H ARG 22 -5.666 -3.062 -3.062 431 HA ARG 22 HA ARG 22 -7.022 -5.241 -5.241 432 1HB ARG 22 2HB ARG 22 -8.079 -3.035 -3.035 433 2HB ARG 22 1HB ARG 22 -8.032 -3.528 -3.528 434 1HG ARG 22 2HG ARG 22 -9.183 -5.724 -5.724 435 2HG ARG 22 1HG ARG 22 -9.738 -4.539 -4.539 436 1HD ARG 22 2HD ARG 22 -11.068 -3.456 -3.456 437 2HD ARG 22 1HD ARG 22 -9.951 -3.723 -3.723 438 HE ARG 22 HE ARG 22 -11.187 -6.169 -6.169 439 1HH1 ARG 22 1HH1 ARG 22 -11.741 -3.229 -3.229 440 2HH1 ARG 22 2HH1 ARG 22 -12.926 -3.955 -3.955 441 1HH2 ARG 22 1HH2 ARG 22 -12.737 -7.075 -7.075 442 2HH2 ARG 22 2HH2 ARG 22 -13.486 -6.114 -6.114 443 H GLN 23 H GLN 23 -5.913 -4.589 -4.589 444 HA GLN 23 HA GLN 23 -7.038 -6.977 -6.977 445 1HB GLN 23 2HB GLN 23 -6.323 -4.816 -4.816 446 2HB GLN 23 1HB GLN 23 -4.696 -5.493 -5.493 447 1HG GLN 23 2HG GLN 23 -6.822 -7.355 -7.355 448 2HG GLN 23 1HG GLN 23 -6.462 -6.020 -6.020 449 1HE2 GLN 23 2HE2 GLN 23 -3.927 -8.226 -8.226 450 2HE2 GLN 23 1HE2 GLN 23 -5.481 -7.615 -7.615 451 H ASN 24 H ASN 24 -3.764 -6.007 -6.007 452 HA ASN 24 HA ASN 24 -2.509 -8.469 -8.469 453 1HB ASN 24 2HB ASN 24 -1.710 -6.409 -6.409 454 2HB ASN 24 1HB ASN 24 -0.673 -7.678 -7.678 455 1HD2 ASN 24 2HD2 ASN 24 0.322 -5.064 -5.064 456 2HD2 ASN 24 1HD2 ASN 24 0.739 -5.858 -5.858 457 H ALA 25 H ALA 25 -4.204 -7.290 -7.290 458 HA ALA 25 HA ALA 25 -3.402 -9.279 -9.279 459 1HB ALA 25 3HB ALA 25 -5.786 -7.466 -7.466 460 2HB ALA 25 2HB ALA 25 -5.748 -8.735 -8.735 461 3HB ALA 25 1HB ALA 25 -4.503 -7.486 -7.486 462 H LEU 26 H LEU 26 -6.258 -9.086 -9.086 463 HA LEU 26 HA LEU 26 -7.352 -11.589 -11.589 464 1HB LEU 26 2HB LEU 26 -7.735 -9.651 -9.651 465 2HB LEU 26 1HB LEU 26 -8.265 -11.303 -11.303 466 HG LEU 26 HG LEU 26 -10.092 -9.930 -9.930 467 1HD1 LEU 26 2HD1 LEU 26 -9.509 -12.457 -12.457 468 2HD1 LEU 26 1HD1 LEU 26 -9.378 -11.737 -11.737 469 3HD1 LEU 26 3HD1 LEU 26 -10.887 -11.607 -11.607 470 1HD2 LEU 26 3HD2 LEU 26 -8.150 -9.596 -9.596 471 2HD2 LEU 26 2HD2 LEU 26 -8.868 -8.324 -8.324 472 3HD2 LEU 26 1HD2 LEU 26 -9.875 -9.248 -9.248 473 H LEU 27 H LEU 27 -4.905 -10.640 -10.640 474 HA LEU 27 HA LEU 27 -4.803 -13.042 -13.042 475 1HB LEU 27 2HB LEU 27 -2.976 -10.728 -10.728 476 2HB LEU 27 1HB LEU 27 -2.279 -12.204 -12.204 477 HG LEU 27 HG LEU 27 -4.809 -11.014 -11.014 478 1HD1 LEU 27 2HD1 LEU 27 -2.731 -9.432 -9.432 479 2HD1 LEU 27 1HD1 LEU 27 -2.082 -10.529 -10.529 480 3HD1 LEU 27 3HD1 LEU 27 -3.589 -9.664 -9.664 481 1HD2 LEU 27 2HD2 LEU 27 -3.694 -13.427 -13.427 482 2HD2 LEU 27 1HD2 LEU 27 -4.516 -12.537 -12.537 483 3HD2 LEU 27 3HD2 LEU 27 -2.756 -12.490 -12.490 484 H GLU 28 H GLU 28 -2.699 -11.904 -11.904 485 HA GLU 28 HA GLU 28 -1.204 -14.258 -14.258 486 1HB GLU 28 2HB GLU 28 -0.662 -12.049 -12.049 487 2HB GLU 28 1HB GLU 28 -1.972 -12.321 -12.321 488 1HG GLU 28 2HG GLU 28 -0.314 -13.268 -13.268 489 2HG GLU 28 1HG GLU 28 -0.640 -14.674 -14.674 490 H GLN 29 H GLN 29 -4.201 -13.219 -13.219 491 HA GLN 29 HA GLN 29 -4.509 -15.332 -15.332 492 1HB GLN 29 2HB GLN 29 -6.396 -13.459 -13.459 493 2HB GLN 29 1HB GLN 29 -7.067 -14.854 -14.854 494 1HG GLN 29 2HG GLN 29 -5.315 -14.027 -14.027 495 2HG GLN 29 1HG GLN 29 -5.647 -12.479 -12.479 496 1HE2 GLN 29 2HE2 GLN 29 -8.698 -14.415 -14.415 497 2HE2 GLN 29 1HE2 GLN 29 -7.347 -15.304 -15.304 498 H GLN 30 H GLN 30 -5.122 -15.175 -15.175 499 HA GLN 30 HA GLN 30 -6.453 -17.773 -17.773 500 1HB GLN 30 2HB GLN 30 -6.897 -15.695 -15.695 501 2HB GLN 30 1HB GLN 30 -5.551 -16.369 -16.369 502 1HG GLN 30 2HG GLN 30 -6.687 -18.425 -18.425 503 2HG GLN 30 1HG GLN 30 -7.893 -18.065 -18.065 504 1HE2 GLN 30 2HE2 GLN 30 -8.184 -16.127 -16.127 505 2HE2 GLN 30 1HE2 GLN 30 -6.659 -16.644 -16.644 506 H VAL 31 H VAL 31 -3.363 -16.312 -16.312 507 HA VAL 31 HA VAL 31 -2.247 -18.584 -18.584 508 HB VAL 31 HB VAL 31 -0.818 -16.322 -16.322 509 1HG1 VAL 31 1HG1 VAL 31 0.028 -18.550 -18.550 510 2HG1 VAL 31 3HG1 VAL 31 0.831 -16.989 -16.989 511 3HG1 VAL 31 2HG1 VAL 31 0.875 -17.838 -17.838 512 1HG2 VAL 31 2HG2 VAL 31 -2.562 -16.112 -16.112 513 2HG2 VAL 31 1HG2 VAL 31 -1.267 -14.976 -14.976 514 3HG2 VAL 31 3HG2 VAL 31 -0.995 -16.270 -16.270 515 H ARG 32 H ARG 32 -2.444 -17.510 -17.510 516 HA ARG 32 HA ARG 32 -0.529 -19.333 -19.333 517 1HB ARG 32 2HB ARG 32 -1.441 -17.246 -17.246 518 2HB ARG 32 1HB ARG 32 -2.890 -18.187 -18.187 519 1HG ARG 32 2HG ARG 32 -0.299 -19.479 -19.479 520 2HG ARG 32 1HG ARG 32 -0.761 -18.101 -18.101 521 1HD ARG 32 2HD ARG 32 -2.569 -19.183 -19.183 522 2HD ARG 32 1HD ARG 32 -2.887 -20.098 -20.098 523 HE ARG 32 HE ARG 32 -0.476 -21.040 -21.040 524 1HH1 ARG 32 1HH1 ARG 32 -3.876 -20.929 -20.929 525 2HH1 ARG 32 2HH1 ARG 32 -3.814 -22.382 -22.382 526 1HH2 ARG 32 1HH2 ARG 32 -0.439 -22.932 -22.932 527 2HH2 ARG 32 2HH2 ARG 32 -1.885 -23.508 -23.508 528 H ALA 33 H ALA 33 -4.088 -19.372 -19.372 529 HA ALA 33 HA ALA 33 -4.406 -21.923 -21.923 530 1HB ALA 33 3HB ALA 33 -6.192 -20.357 -20.357 531 2HB ALA 33 2HB ALA 33 -6.671 -21.869 -21.869 532 3HB ALA 33 1HB ALA 33 -6.306 -20.454 -20.454 533 H LEU 34 H LEU 34 -3.980 -20.864 -20.864 534 HA LEU 34 HA LEU 34 -4.075 -23.664 -23.664 535 1HB LEU 34 2HB LEU 34 -4.190 -21.025 -21.025 536 2HB LEU 34 1HB LEU 34 -3.959 -22.563 -22.563 537 HG LEU 34 HG LEU 34 -6.238 -22.133 -22.133 538 1HD1 LEU 34 3HD1 LEU 34 -6.235 -20.444 -20.444 539 2HD1 LEU 34 2HD1 LEU 34 -6.390 -21.813 -21.813 540 3HD1 LEU 34 1HD1 LEU 34 -7.654 -21.486 -21.486 541 1HD2 LEU 34 1HD2 LEU 34 -5.298 -24.421 -24.421 542 2HD2 LEU 34 3HD2 LEU 34 -7.024 -24.155 -24.155 543 3HD2 LEU 34 2HD2 LEU 34 -6.315 -23.923 -23.923 544 1HN NH2 35 1HT LEU 34 -1.747 -22.516 -22.516 545 2HN NH2 35 2HT LEU 34 -0.415 -22.680 -22.680 Start of MODEL 3 1 1H ACE 2 1HA ACE 2 -2.367 20.384 20.384 2 2H ACE 2 2HA ACE 2 -3.897 21.256 21.256 3 3H ACE 2 3HA ACE 2 -3.346 20.558 20.558 4 H CYS 3 H CYS 3 -1.416 22.327 22.327 5 HA CYS 3 HA CYS 3 -0.174 24.257 24.257 6 1HB CYS 3 2HB CYS 3 -2.271 25.044 25.044 7 2HB CYS 3 1HB CYS 3 -1.130 26.135 26.135 8 H GLY 4 H GLY 4 1.589 23.089 23.089 9 1HA GLY 4 2HA GLY 4 2.949 24.104 24.104 10 2HA GLY 4 1HA GLY 4 1.871 22.982 22.982 11 H GLY 5 H GLY 5 2.651 21.014 21.014 12 1HA GLY 5 2HA GLY 5 5.024 20.141 20.141 13 2HA GLY 5 1HA GLY 5 4.370 19.395 19.395 14 H VAL 6 H VAL 6 3.051 20.158 20.158 15 HA VAL 6 HA VAL 6 1.550 17.696 17.696 16 HB VAL 6 HB VAL 6 2.086 19.625 19.625 17 1HG1 VAL 6 2HG1 VAL 6 0.266 17.301 17.301 18 2HG1 VAL 6 1HG1 VAL 6 -0.363 18.662 18.662 19 3HG1 VAL 6 3HG1 VAL 6 1.078 17.806 17.806 20 1HG2 VAL 6 1HG2 VAL 6 -0.020 19.627 19.627 21 2HG2 VAL 6 3HG2 VAL 6 1.138 20.905 20.905 22 3HG2 VAL 6 2HG2 VAL 6 -0.177 20.551 20.551 23 H GLN 7 H GLN 7 4.488 18.955 18.955 24 HA GLN 7 HA GLN 7 4.931 16.772 16.772 25 1HB GLN 7 2HB GLN 7 6.080 19.167 19.167 26 2HB GLN 7 1HB GLN 7 7.253 18.253 18.253 27 1HG GLN 7 2HG GLN 7 7.627 16.711 16.711 28 2HG GLN 7 1HG GLN 7 6.325 17.444 17.444 29 1HE2 GLN 7 2HE2 GLN 7 8.288 20.189 20.189 30 2HE2 GLN 7 1HE2 GLN 7 6.724 19.536 19.536 31 H ALA 8 H ALA 8 5.901 17.439 17.439 32 HA ALA 8 HA ALA 8 7.672 15.250 15.250 33 1HB ALA 8 3HB ALA 8 7.178 17.335 17.335 34 2HB ALA 8 2HB ALA 8 6.035 16.223 16.223 35 3HB ALA 8 1HB ALA 8 7.751 15.815 15.815 36 H GLU 9 H GLU 9 4.210 15.639 15.639 37 HA GLU 9 HA GLU 9 3.840 12.996 12.996 38 1HB GLU 9 2HB GLU 9 1.940 15.091 15.091 39 2HB GLU 9 1HB GLU 9 1.383 13.500 13.500 40 1HG GLU 9 2HG GLU 9 2.844 14.061 14.061 41 2HG GLU 9 1HG GLU 9 2.575 15.724 15.724 42 H GLU 10 H GLU 10 3.475 14.494 14.494 43 HA GLU 10 HA GLU 10 2.308 12.267 12.267 44 1HB GLU 10 2HB GLU 10 2.380 14.616 14.616 45 2HB GLU 10 1HB GLU 10 4.090 14.364 14.364 46 1HG GLU 10 2HG GLU 10 3.362 12.281 12.281 47 2HG GLU 10 1HG GLU 10 1.716 12.901 12.901 48 H GLN 11 H GLN 11 5.665 13.310 13.310 49 HA GLN 11 HA GLN 11 6.882 11.343 11.343 50 1HB GLN 11 2HB GLN 11 7.888 13.465 13.465 51 2HB GLN 11 1HB GLN 11 8.217 12.330 12.330 52 1HG GLN 11 2HG GLN 11 10.145 12.007 12.007 53 2HG GLN 11 1HG GLN 11 9.115 10.853 10.853 54 1HE2 GLN 11 2HE2 GLN 11 9.336 12.595 12.595 55 2HE2 GLN 11 1HE2 GLN 11 8.959 11.153 11.153 56 H LYS 12 H LYS 12 5.728 11.309 11.309 57 HA LYS 12 HA LYS 12 6.965 8.815 8.815 58 1HB LYS 12 2HB LYS 12 5.929 10.768 10.768 59 2HB LYS 12 1HB LYS 12 4.502 9.734 9.734 60 1HG LYS 12 2HG LYS 12 5.954 7.799 7.799 61 2HG LYS 12 1HG LYS 12 7.250 8.958 8.958 62 1HD LYS 12 2HD LYS 12 5.679 10.206 10.206 63 2HD LYS 12 1HD LYS 12 4.544 8.867 8.867 64 1HE LYS 12 2HE LYS 12 6.140 7.310 7.310 65 2HE LYS 12 1HE LYS 12 7.400 8.545 8.545 66 1HZ LYS 12 3HZ LYS 12 4.851 8.700 8.700 67 2HZ LYS 12 2HZ LYS 12 6.345 8.233 8.233 68 3HZ LYS 12 1HZ LYS 12 6.132 9.811 9.811 69 H LEU 13 H LEU 13 3.796 9.818 9.818 70 HA LEU 13 HA LEU 13 2.508 7.305 7.305 71 1HB LEU 13 2HB LEU 13 1.994 9.686 9.686 72 2HB LEU 13 1HB LEU 13 0.970 8.248 8.248 73 HG LEU 13 HG LEU 13 1.604 9.511 9.511 74 1HD1 LEU 13 1HD1 LEU 13 -0.039 10.715 10.715 75 2HD1 LEU 13 3HD1 LEU 13 -0.673 10.802 10.802 76 3HD1 LEU 13 2HD1 LEU 13 0.899 11.509 11.509 77 1HD2 LEU 13 1HD2 LEU 13 0.208 7.346 7.346 78 2HD2 LEU 13 3HD2 LEU 13 -0.370 8.460 8.460 79 3HD2 LEU 13 2HD2 LEU 13 -1.064 8.509 8.509 80 H ILE 14 H ILE 14 4.274 8.844 8.844 81 HA ILE 14 HA ILE 14 3.845 6.830 6.830 82 HB ILE 14 HB ILE 14 6.232 8.676 8.676 83 1HG1 ILE 14 2HG1 ILE 14 3.918 9.168 9.168 84 2HG1 ILE 14 1HG1 ILE 14 3.728 9.562 9.562 85 1HG2 ILE 14 3HG2 ILE 14 6.519 6.762 6.762 86 2HG2 ILE 14 2HG2 ILE 14 5.068 7.289 7.289 87 3HG2 ILE 14 1HG2 ILE 14 6.497 8.322 8.322 88 1HD1 ILE 14 1HD1 ILE 14 6.151 10.485 10.485 89 2HD1 ILE 14 3HD1 ILE 14 4.648 11.409 11.409 90 3HD1 ILE 14 2HD1 ILE 14 5.480 11.138 11.138 91 H SER 15 H SER 15 6.601 7.390 7.390 92 HA SER 15 HA SER 15 8.105 5.143 5.143 93 1HB SER 15 2HB SER 15 9.021 5.360 5.360 94 2HB SER 15 1HB SER 15 9.248 6.718 6.718 95 HG SER 15 HG SER 15 8.414 7.555 7.555 96 H GLU 16 H GLU 16 5.731 5.539 5.539 97 HA GLU 16 HA GLU 16 5.915 2.891 2.891 98 1HB GLU 16 2HB GLU 16 4.744 5.037 5.037 99 2HB GLU 16 1HB GLU 16 3.337 4.406 4.406 100 1HG GLU 16 2HG GLU 16 3.970 2.140 2.140 101 2HG GLU 16 1HG GLU 16 4.897 3.149 3.149 102 H GLU 17 H GLU 17 3.798 4.417 4.417 103 HA GLU 17 HA GLU 17 2.120 2.202 2.202 104 1HB GLU 17 2HB GLU 17 1.739 4.579 4.579 105 2HB GLU 17 1HB GLU 17 2.932 4.271 4.271 106 1HG GLU 17 2HG GLU 17 1.578 2.350 2.350 107 2HG GLU 17 1HG GLU 17 0.372 2.704 2.704 108 H ASP 18 H ASP 18 5.272 3.118 3.118 109 HA ASP 18 HA ASP 18 5.416 1.294 1.294 110 1HB ASP 18 2HB ASP 18 7.016 3.228 3.228 111 2HB ASP 18 1HB ASP 18 7.790 2.103 2.103 112 H LEU 19 H LEU 19 6.115 0.979 0.979 113 HA LEU 19 HA LEU 19 7.368 -1.554 -1.554 114 1HB LEU 19 2HB LEU 19 7.308 0.008 0.008 115 2HB LEU 19 1HB LEU 19 5.637 -0.493 -0.493 116 HG LEU 19 HG LEU 19 6.776 -2.924 -2.924 117 1HD1 LEU 19 3HD1 LEU 19 8.930 -1.007 -1.007 118 2HD1 LEU 19 2HD1 LEU 19 8.925 -2.678 -2.678 119 3HD1 LEU 19 1HD1 LEU 19 9.040 -2.332 -2.332 120 1HD2 LEU 19 3HD2 LEU 19 6.383 -1.073 -1.073 121 2HD2 LEU 19 2HD2 LEU 19 5.494 -2.535 -2.535 122 3HD2 LEU 19 1HD2 LEU 19 7.109 -2.655 -2.655 123 H LEU 20 H LEU 20 3.978 -0.619 -0.619 124 HA LEU 20 HA LEU 20 2.955 -3.242 -3.242 125 1HB LEU 20 2HB LEU 20 1.798 -0.553 -0.553 126 2HB LEU 20 1HB LEU 20 0.810 -1.960 -1.960 127 HG LEU 20 HG LEU 20 2.196 -1.849 -1.849 128 1HD1 LEU 20 2HD1 LEU 20 -0.172 -0.220 -0.220 129 2HD1 LEU 20 1HD1 LEU 20 -0.096 -0.825 -0.825 130 3HD1 LEU 20 3HD1 LEU 20 1.169 0.244 0.244 131 1HD2 LEU 20 2HD2 LEU 20 -0.304 -3.084 -3.084 132 2HD2 LEU 20 1HD2 LEU 20 1.084 -3.900 -3.900 133 3HD2 LEU 20 3HD2 LEU 20 -0.038 -3.005 -3.005 134 H ARG 21 H ARG 21 3.635 -1.201 -1.201 135 HA ARG 21 HA ARG 21 2.238 -2.677 -2.677 136 1HB ARG 21 2HB ARG 21 4.593 -0.807 -0.807 137 2HB ARG 21 1HB ARG 21 4.065 -1.659 -1.659 138 1HG ARG 21 2HG ARG 21 1.689 -0.781 -0.781 139 2HG ARG 21 1HG ARG 21 2.583 0.390 0.390 140 1HD ARG 21 2HD ARG 21 3.283 -0.077 -0.077 141 2HD ARG 21 1HD ARG 21 1.984 1.025 1.025 142 HE ARG 21 HE ARG 21 4.083 1.851 1.851 143 1HH1 ARG 21 1HH1 ARG 21 3.665 1.273 1.273 144 2HH1 ARG 21 2HH1 ARG 21 4.827 2.469 2.469 145 1HH2 ARG 21 1HH2 ARG 21 5.590 3.400 3.400 146 2HH2 ARG 21 2HH2 ARG 21 5.908 3.664 3.664 147 H LYS 22 H LYS 22 5.492 -2.956 -2.956 148 HA LYS 22 HA LYS 22 6.491 -4.899 -4.899 149 1HB LYS 22 2HB LYS 22 7.201 -4.006 -4.006 150 2HB LYS 22 1HB LYS 22 7.895 -5.511 -5.511 151 1HG LYS 22 2HG LYS 22 7.968 -3.202 -3.202 152 2HG LYS 22 1HG LYS 22 9.019 -3.094 -3.094 153 1HD LYS 22 2HD LYS 22 10.338 -4.179 -4.179 154 2HD LYS 22 1HD LYS 22 9.781 -5.477 -5.477 155 1HE LYS 22 2HE LYS 22 8.036 -6.089 -6.089 156 2HE LYS 22 1HE LYS 22 8.358 -4.668 -4.668 157 1HZ LYS 22 3HZ LYS 22 10.661 -5.591 -5.591 158 2HZ LYS 22 2HZ LYS 22 10.093 -7.034 -7.034 159 3HZ LYS 22 1HZ LYS 22 9.424 -6.470 -6.470 160 H ARG 23 H ARG 23 4.663 -5.154 -5.154 161 HA ARG 23 HA ARG 23 4.811 -7.988 -7.988 162 1HB ARG 23 2HB ARG 23 4.162 -6.410 -6.410 163 2HB ARG 23 1HB ARG 23 2.607 -6.201 -6.201 164 1HG ARG 23 2HG ARG 23 2.081 -7.944 -7.944 165 2HG ARG 23 1HG ARG 23 2.626 -8.859 -8.859 166 1HD ARG 23 2HD ARG 23 4.868 -9.056 -9.056 167 2HD ARG 23 1HD ARG 23 4.380 -8.081 -8.081 168 HE ARG 23 HE ARG 23 2.605 -10.213 -10.213 169 1HH1 ARG 23 1HH1 ARG 23 6.068 -9.786 -9.786 170 2HH1 ARG 23 2HH1 ARG 23 6.278 -11.225 -11.225 171 1HH2 ARG 23 1HH2 ARG 23 2.925 -12.081 -12.081 172 2HH2 ARG 23 2HH2 ARG 23 4.516 -12.515 -12.515 173 H ARG 24 H ARG 24 2.671 -5.780 -5.780 174 HA ARG 24 HA ARG 24 0.582 -7.588 -7.588 175 1HB ARG 24 2HB ARG 24 1.529 -4.987 -4.987 176 2HB ARG 24 1HB ARG 24 0.449 -5.956 -5.956 177 1HG ARG 24 2HG ARG 24 -0.875 -6.168 -6.168 178 2HG ARG 24 1HG ARG 24 -0.082 -4.620 -4.620 179 1HD ARG 24 2HD ARG 24 -1.800 -5.311 -5.311 180 2HD ARG 24 1HD ARG 24 -2.271 -4.274 -4.274 181 HE ARG 24 HE ARG 24 0.044 -3.145 -3.145 182 1HH1 ARG 24 1HH1 ARG 24 -3.082 -3.998 -3.998 183 2HH1 ARG 24 2HH1 ARG 24 -3.051 -2.737 -2.737 184 1HH2 ARG 24 1HH2 ARG 24 0.043 -1.513 -1.513 185 2HH2 ARG 24 2HH2 ARG 24 -1.297 -1.340 -1.340 186 H GLU 25 H GLU 25 3.334 -6.523 -6.523 187 HA GLU 25 HA GLU 25 2.872 -8.310 -8.310 188 1HB GLU 25 2HB GLU 25 5.330 -6.857 -6.857 189 2HB GLU 25 1HB GLU 25 5.388 -7.950 -7.950 190 1HG GLU 25 2HG GLU 25 3.675 -6.657 -6.657 191 2HG GLU 25 1HG GLU 25 3.471 -5.615 -5.615 192 H GLN 26 H GLN 26 4.748 -8.618 -8.618 193 HA GLN 26 HA GLN 26 6.044 -11.051 -11.051 194 1HB GLN 26 2HB GLN 26 6.432 -9.425 -9.425 195 2HB GLN 26 1HB GLN 26 5.143 -10.328 -10.328 196 1HG GLN 26 2HG GLN 26 6.556 -12.422 -12.422 197 2HG GLN 26 1HG GLN 26 7.873 -11.248 -11.248 198 1HE2 GLN 26 2HE2 GLN 26 6.323 -12.497 -12.497 199 2HE2 GLN 26 1HE2 GLN 26 5.603 -12.966 -12.966 200 H LEU 27 H LEU 27 2.858 -10.321 -10.321 201 HA LEU 27 HA LEU 27 2.190 -12.989 -12.989 202 1HB LEU 27 2HB LEU 27 0.669 -10.449 -10.449 203 2HB LEU 27 1HB LEU 27 -0.228 -11.967 -11.967 204 HG LEU 27 HG LEU 27 1.858 -11.464 -11.464 205 1HD1 LEU 27 2HD1 LEU 27 -0.768 -10.026 -10.026 206 2HD1 LEU 27 1HD1 LEU 27 -0.158 -10.433 -10.433 207 3HD1 LEU 27 3HD1 LEU 27 0.791 -9.399 -9.399 208 1HD2 LEU 27 1HD2 LEU 27 0.450 -13.594 -13.594 209 2HD2 LEU 27 3HD2 LEU 27 0.463 -12.886 -12.886 210 3HD2 LEU 27 2HD2 LEU 27 -0.921 -12.633 -12.633 211 H LYS 28 H LYS 28 1.102 -11.006 -11.006 212 HA LYS 28 HA LYS 28 -0.197 -13.097 -13.097 213 1HB LYS 28 2HB LYS 28 -0.004 -11.630 -11.630 214 2HB LYS 28 1HB LYS 28 -0.621 -10.777 -10.777 215 1HG LYS 28 2HG LYS 28 1.551 -9.801 -9.801 216 2HG LYS 28 1HG LYS 28 2.294 -10.780 -10.780 217 1HD LYS 28 2HD LYS 28 0.003 -8.949 -8.949 218 2HD LYS 28 1HD LYS 28 1.642 -8.307 -8.307 219 1HE LYS 28 2HE LYS 28 2.306 -10.251 -10.251 220 2HE LYS 28 1HE LYS 28 0.581 -10.381 -10.381 221 1HZ LYS 28 2HZ LYS 28 1.912 -7.761 -7.761 222 2HZ LYS 28 1HZ LYS 28 2.044 -8.846 -8.846 223 3HZ LYS 28 3HZ LYS 28 0.516 -8.302 -8.302 224 H HIS 29 H HIS 29 3.153 -12.083 -12.083 225 HA HIS 29 HA HIS 29 4.098 -13.434 -13.434 226 1HB HIS 29 2HB HIS 29 5.336 -12.409 -12.409 227 2HB HIS 29 1HB HIS 29 6.267 -13.548 -13.548 228 HD1 HIS 29 HD1 HIS 29 5.436 -12.681 -12.681 229 HD2 HIS 29 HD2 HIS 29 6.440 -9.980 -9.980 230 HE1 HIS 29 HE1 HIS 29 6.132 -10.540 -10.540 231 H LYS 30 H LYS 30 3.393 -14.513 -14.513 232 HA LYS 30 HA LYS 30 4.677 -17.065 -17.065 233 1HB LYS 30 2HB LYS 30 2.616 -15.961 -15.961 234 2HB LYS 30 1HB LYS 30 3.200 -17.622 -17.622 235 1HG LYS 30 2HG LYS 30 5.570 -16.363 -16.363 236 2HG LYS 30 1HG LYS 30 4.624 -15.075 -15.075 237 1HD LYS 30 2HD LYS 30 4.240 -16.291 -16.291 238 2HD LYS 30 1HD LYS 30 4.354 -17.843 -17.843 239 1HE LYS 30 2HE LYS 30 6.688 -17.844 -17.844 240 2HE LYS 30 1HE LYS 30 6.785 -16.090 -16.090 241 1HZ LYS 30 2HZ LYS 30 5.573 -17.733 -17.733 242 2HZ LYS 30 1HZ LYS 30 7.257 -17.517 -17.517 243 3HZ LYS 30 3HZ LYS 30 6.239 -16.173 -16.173 244 H LEU 31 H LEU 31 1.242 -16.099 -16.099 245 HA LEU 31 HA LEU 31 0.221 -18.627 -18.627 246 1HB LEU 31 2HB LEU 31 -0.841 -15.837 -15.837 247 2HB LEU 31 1HB LEU 31 -1.723 -17.067 -17.067 248 HG LEU 31 HG LEU 31 -1.715 -18.504 -18.504 249 1HD1 LEU 31 1HD1 LEU 31 -0.638 -15.976 -15.976 250 2HD1 LEU 31 3HD1 LEU 31 -1.149 -17.428 -17.428 251 3HD1 LEU 31 2HD1 LEU 31 0.255 -17.483 -17.483 252 1HD2 LEU 31 3HD2 LEU 31 -3.654 -17.068 -17.068 253 2HD2 LEU 31 2HD2 LEU 31 -3.446 -17.199 -17.199 254 3HD2 LEU 31 1HD2 LEU 31 -2.927 -15.739 -15.739 255 H GLU 32 H GLU 32 1.435 -15.927 -15.927 256 HA GLU 32 HA GLU 32 0.466 -16.799 -16.799 257 1HB GLU 32 2HB GLU 32 2.618 -14.886 -14.886 258 2HB GLU 32 1HB GLU 32 2.405 -15.298 -15.298 259 1HG GLU 32 2HG GLU 32 -0.008 -14.514 -14.514 260 2HG GLU 32 1HG GLU 32 1.100 -13.248 -13.248 261 H GLN 33 H GLN 33 3.294 -17.541 -17.541 262 HA GLN 33 HA GLN 33 4.472 -19.077 -19.077 263 1HB GLN 33 2HB GLN 33 5.702 -17.467 -17.467 264 2HB GLN 33 1HB GLN 33 5.800 -18.993 -18.993 265 1HG GLN 33 2HG GLN 33 6.518 -18.963 -18.963 266 2HG GLN 33 1HG GLN 33 7.680 -18.331 -18.331 267 1HE2 GLN 33 2HE2 GLN 33 7.243 -22.307 -22.307 268 2HE2 GLN 33 1HE2 GLN 33 6.527 -21.203 -21.203 269 H LEU 34 H LEU 34 2.046 -20.037 -20.037 270 HA LEU 34 HA LEU 34 2.937 -22.392 -22.392 271 1HB LEU 34 2HB LEU 34 0.408 -20.825 -20.825 272 2HB LEU 34 1HB LEU 34 0.264 -22.568 -22.568 273 HG LEU 34 HG LEU 34 2.129 -20.833 -20.833 274 1HD1 LEU 34 2HD1 LEU 34 -0.520 -20.483 -20.483 275 2HD1 LEU 34 1HD1 LEU 34 -0.416 -21.924 -21.924 276 3HD1 LEU 34 3HD1 LEU 34 0.474 -20.469 -20.469 277 1HD2 LEU 34 2HD2 LEU 34 2.165 -23.518 -23.518 278 2HD2 LEU 34 1HD2 LEU 34 2.607 -22.742 -22.742 279 3HD2 LEU 34 3HD2 LEU 34 0.985 -23.404 -23.404 280 1HN NH2 35 1HT LEU 34 3.305 -24.134 -24.134 281 2HN NH2 35 2HT LEU 34 2.336 -24.551 -24.551 282 1H ACE 2 1HA ACE 2 -0.983 26.156 26.156 283 2H ACE 2 2HA ACE 2 -2.607 26.755 26.755 284 3H ACE 2 3HA ACE 2 -1.788 25.717 25.717 285 H CYS 3 H CYS 3 -4.317 25.580 25.580 286 HA CYS 3 HA CYS 3 -3.764 22.978 22.978 287 1HB CYS 3 2HB CYS 3 -5.788 25.131 25.131 288 2HB CYS 3 1HB CYS 3 -6.217 23.468 23.468 289 H GLY 4 H GLY 4 -5.768 24.591 24.591 290 1HA GLY 4 2HA GLY 4 -7.498 22.380 22.380 291 2HA GLY 4 1HA GLY 4 -7.261 23.784 23.784 292 H GLY 5 H GLY 5 -7.130 20.597 20.597 293 1HA GLY 5 2HA GLY 5 -6.320 19.378 19.378 294 2HA GLY 5 1HA GLY 5 -5.063 20.592 20.592 295 H MET 6 H MET 6 -3.906 20.768 20.768 296 HA MET 6 HA MET 6 -2.209 18.508 18.508 297 1HB MET 6 2HB MET 6 -2.651 20.784 20.784 298 2HB MET 6 1HB MET 6 -1.458 19.515 19.515 299 1HG MET 6 2HG MET 6 -0.490 20.036 20.036 300 2HG MET 6 1HG MET 6 -1.564 21.435 21.435 301 1HE MET 6 3HE MET 6 1.258 21.044 21.044 302 2HE MET 6 2HE MET 6 1.870 22.589 22.589 303 3HE MET 6 1HE MET 6 2.379 21.094 21.094 304 H ARG 7 H ARG 7 -4.987 19.475 19.475 305 HA ARG 7 HA ARG 7 -4.794 17.459 17.459 306 1HB ARG 7 2HB ARG 7 -6.289 19.500 19.500 307 2HB ARG 7 1HB ARG 7 -7.364 18.666 18.666 308 1HG ARG 7 2HG ARG 7 -8.238 18.142 18.142 309 2HG ARG 7 1HG ARG 7 -7.311 16.714 16.714 310 1HD ARG 7 2HD ARG 7 -5.621 18.666 18.666 311 2HD ARG 7 1HD ARG 7 -7.008 18.246 18.246 312 HE ARG 7 HE ARG 7 -4.791 16.531 16.531 313 1HH1 ARG 7 1HH1 ARG 7 -8.181 16.613 16.613 314 2HH1 ARG 7 2HH1 ARG 7 -8.167 15.012 15.012 315 1HH2 ARG 7 1HH2 ARG 7 -4.817 14.449 14.449 316 2HH2 ARG 7 2HH2 ARG 7 -6.281 13.796 13.796 317 H ARG 8 H ARG 8 -6.201 17.514 17.514 318 HA ARG 8 HA ARG 8 -7.611 15.048 15.048 319 1HB ARG 8 2HB ARG 8 -6.566 16.602 16.602 320 2HB ARG 8 1HB ARG 8 -7.517 15.125 15.125 321 1HG ARG 8 2HG ARG 8 -9.103 16.451 16.451 322 2HG ARG 8 1HG ARG 8 -8.359 17.833 17.833 323 1HD ARG 8 2HD ARG 8 -9.251 17.279 17.279 324 2HD ARG 8 1HD ARG 8 -9.391 15.571 15.571 325 HE ARG 8 HE ARG 8 -11.383 17.584 17.584 326 1HH1 ARG 8 1HH1 ARG 8 -10.054 14.636 14.636 327 2HH1 ARG 8 2HH1 ARG 8 -11.525 14.199 14.199 328 1HH2 ARG 8 1HH2 ARG 8 -13.283 16.976 16.976 329 2HH2 ARG 8 2HH2 ARG 8 -13.339 15.512 15.512 330 H LYS 9 H LYS 9 -4.351 15.932 15.932 331 HA LYS 9 HA LYS 9 -3.573 13.415 13.415 332 1HB LYS 9 2HB LYS 9 -2.372 15.763 15.763 333 2HB LYS 9 1HB LYS 9 -1.598 15.171 15.171 334 1HG LYS 9 2HG LYS 9 -0.162 14.473 14.473 335 2HG LYS 9 1HG LYS 9 -1.087 13.032 13.032 336 1HD LYS 9 2HD LYS 9 -1.424 12.972 12.972 337 2HD LYS 9 1HD LYS 9 -2.742 14.068 14.068 338 1HE LYS 9 2HE LYS 9 -1.716 15.349 15.349 339 2HE LYS 9 1HE LYS 9 -0.786 15.883 15.883 340 1HZ LYS 9 1HZ LYS 9 0.037 13.574 13.574 341 2HZ LYS 9 3HZ LYS 9 0.520 15.159 15.159 342 3HZ LYS 9 2HZ LYS 9 0.968 14.451 14.451 343 H ASN 10 H ASN 10 -3.066 14.876 14.876 344 HA ASN 10 HA ASN 10 -1.818 12.614 12.614 345 1HB ASN 10 2HB ASN 10 -3.168 15.060 15.060 346 2HB ASN 10 1HB ASN 10 -2.753 13.741 13.741 347 1HD2 ASN 10 2HD2 ASN 10 0.404 15.360 15.360 348 2HD2 ASN 10 1HD2 ASN 10 -1.056 15.037 15.037 349 H ASP 11 H ASP 11 -5.170 13.557 13.557 350 HA ASP 11 HA ASP 11 -6.360 11.754 11.754 351 1HB ASP 11 2HB ASP 11 -7.498 13.671 13.671 352 2HB ASP 11 1HB ASP 11 -7.572 12.607 12.607 353 H THR 12 H THR 12 -5.681 11.449 11.449 354 HA THR 12 HA THR 12 -6.675 8.823 8.823 355 HB THR 12 HB THR 12 -4.889 8.836 8.836 356 HG1 THR 12 HG1 THR 12 -4.475 11.069 11.069 357 1HG2 THR 12 1HG2 THR 12 -7.497 9.332 9.332 358 2HG2 THR 12 3HG2 THR 12 -6.962 10.975 10.975 359 3HG2 THR 12 2HG2 THR 12 -6.562 9.662 9.662 360 H HIS 13 H HIS 13 -3.592 10.081 10.081 361 HA HIS 13 HA HIS 13 -2.063 7.718 7.718 362 1HB HIS 13 2HB HIS 13 -1.873 10.253 10.253 363 2HB HIS 13 1HB HIS 13 -0.900 8.887 8.887 364 HD1 HIS 13 HD1 HIS 13 0.164 7.615 7.615 365 HD2 HIS 13 HD2 HIS 13 -0.318 11.752 11.752 366 HE1 HIS 13 HE1 HIS 13 1.704 8.591 8.591 367 H GLN 14 H GLN 14 -4.224 8.959 8.959 368 HA GLN 14 HA GLN 14 -3.625 6.957 6.957 369 1HB GLN 14 2HB GLN 14 -5.805 8.982 8.982 370 2HB GLN 14 1HB GLN 14 -6.003 7.701 7.701 371 1HG GLN 14 2HG GLN 14 -4.289 8.483 8.483 372 2HG GLN 14 1HG GLN 14 -3.395 9.150 9.150 373 1HE2 GLN 14 2HE2 GLN 14 -4.535 12.305 12.305 374 2HE2 GLN 14 1HE2 GLN 14 -3.194 11.283 11.283 375 H GLN 15 H GLN 15 -6.272 7.368 7.368 376 HA GLN 15 HA GLN 15 -7.658 4.992 4.992 377 1HB GLN 15 2HB GLN 15 -7.530 6.606 6.606 378 2HB GLN 15 1HB GLN 15 -8.603 5.223 5.223 379 1HG GLN 15 2HG GLN 15 -9.868 6.300 6.300 380 2HG GLN 15 1HG GLN 15 -8.581 7.447 7.447 381 1HE2 GLN 15 2HE2 GLN 15 -11.322 8.922 8.922 382 2HE2 GLN 15 1HE2 GLN 15 -11.464 7.919 7.919 383 H ASP 16 H ASP 16 -5.031 5.679 5.679 384 HA ASP 16 HA ASP 16 -4.990 3.183 3.183 385 1HB ASP 16 2HB ASP 16 -3.689 5.417 5.417 386 2HB ASP 16 1HB ASP 16 -2.454 4.690 4.690 387 H ILE 17 H ILE 17 -3.377 4.353 4.353 388 HA ILE 17 HA ILE 17 -1.757 2.107 2.107 389 HB ILE 17 HB ILE 17 -2.922 4.287 4.287 390 1HG1 ILE 17 2HG1 ILE 17 -0.969 4.763 4.763 391 2HG1 ILE 17 1HG1 ILE 17 -0.545 4.866 4.866 392 1HG2 ILE 17 2HG2 ILE 17 -1.587 1.767 1.767 393 2HG2 ILE 17 1HG2 ILE 17 -1.343 3.283 3.283 394 3HG2 ILE 17 3HG2 ILE 17 -2.969 2.626 2.626 395 1HD1 ILE 17 2HD1 ILE 17 0.174 2.380 2.380 396 2HD1 ILE 17 1HD1 ILE 17 0.146 2.697 2.697 397 3HD1 ILE 17 3HD1 ILE 17 1.226 3.617 3.617 398 H ASP 18 H ASP 18 -4.658 2.954 2.954 399 HA ASP 18 HA ASP 18 -5.078 0.567 0.567 400 1HB ASP 18 2HB ASP 18 -6.837 2.824 2.824 401 2HB ASP 18 1HB ASP 18 -7.646 1.326 1.326 402 H ASP 19 H ASP 19 -5.781 1.354 1.354 403 HA ASP 19 HA ASP 19 -7.493 -0.926 -0.926 404 1HB ASP 19 2HB ASP 19 -7.550 1.248 1.248 405 2HB ASP 19 1HB ASP 19 -6.058 0.716 0.716 406 H LEU 20 H LEU 20 -4.073 -0.258 -0.258 407 HA LEU 20 HA LEU 20 -3.441 -2.579 -2.579 408 1HB LEU 20 2HB LEU 20 -1.762 -0.602 -0.602 409 2HB LEU 20 1HB LEU 20 -1.065 -2.007 -2.007 410 HG LEU 20 HG LEU 20 -2.875 -0.098 -0.098 411 1HD1 LEU 20 2HD1 LEU 20 -0.015 0.226 0.226 412 2HD1 LEU 20 1HD1 LEU 20 -0.459 0.683 0.683 413 3HD1 LEU 20 3HD1 LEU 20 -1.252 1.454 1.454 414 1HD2 LEU 20 3HD2 LEU 20 -2.169 -2.454 -2.454 415 2HD2 LEU 20 2HD2 LEU 20 -1.954 -1.099 -1.099 416 3HD2 LEU 20 1HD2 LEU 20 -0.571 -1.741 -1.741 417 H LYS 21 H LYS 21 -3.276 -1.652 -1.652 418 HA LYS 21 HA LYS 21 -2.067 -4.073 -4.073 419 1HB LYS 21 2HB LYS 21 -2.913 -3.325 -3.325 420 2HB LYS 21 1HB LYS 21 -1.881 -2.168 -2.168 421 1HG LYS 21 2HG LYS 21 -3.713 -0.799 -0.799 422 2HG LYS 21 1HG LYS 21 -4.885 -2.071 -2.071 423 1HD LYS 21 2HD LYS 21 -5.049 -0.651 -0.651 424 2HD LYS 21 1HD LYS 21 -3.987 -1.946 -1.946 425 1HE LYS 21 2HE LYS 21 -2.055 -0.610 -0.610 426 2HE LYS 21 1HE LYS 21 -2.853 0.545 0.545 427 1HZ LYS 21 3HZ LYS 21 -4.295 1.158 1.158 428 2HZ LYS 21 2HZ LYS 21 -3.394 0.130 0.130 429 3HZ LYS 21 1HZ LYS 21 -2.659 1.486 1.486 430 H ARG 22 H ARG 22 -5.393 -3.038 -3.038 431 HA ARG 22 HA ARG 22 -6.521 -5.325 -5.325 432 1HB ARG 22 2HB ARG 22 -8.674 -4.543 -4.543 433 2HB ARG 22 1HB ARG 22 -7.795 -3.233 -3.233 434 1HG ARG 22 2HG ARG 22 -8.260 -2.123 -2.123 435 2HG ARG 22 1HG ARG 22 -6.857 -3.001 -3.001 436 1HD ARG 22 2HD ARG 22 -8.632 -4.885 -4.885 437 2HD ARG 22 1HD ARG 22 -9.772 -3.544 -3.544 438 HE ARG 22 HE ARG 22 -7.491 -3.023 -3.023 439 1HH1 ARG 22 1HH1 ARG 22 -10.657 -4.509 -4.509 440 2HH1 ARG 22 2HH1 ARG 22 -10.925 -4.386 -4.386 441 1HH2 ARG 22 1HH2 ARG 22 -7.883 -2.883 -2.883 442 2HH2 ARG 22 2HH2 ARG 22 -9.370 -3.474 -3.474 443 H GLN 23 H GLN 23 -5.650 -4.469 -4.469 444 HA GLN 23 HA GLN 23 -6.986 -6.656 -6.656 445 1HB GLN 23 2HB GLN 23 -6.235 -4.577 -4.577 446 2HB GLN 23 1HB GLN 23 -4.570 -5.130 -5.130 447 1HG GLN 23 2HG GLN 23 -5.372 -5.798 -5.798 448 2HG GLN 23 1HG GLN 23 -5.196 -7.240 -7.240 449 1HE2 GLN 23 2HE2 GLN 23 -8.563 -8.123 -8.123 450 2HE2 GLN 23 1HE2 GLN 23 -6.970 -8.609 -8.609 451 H ASN 24 H ASN 24 -3.670 -6.092 -6.092 452 HA ASN 24 HA ASN 24 -2.605 -8.568 -8.568 453 1HB ASN 24 2HB ASN 24 -1.753 -6.445 -6.445 454 2HB ASN 24 1HB ASN 24 -0.974 -8.022 -8.022 455 1HD2 ASN 24 2HD2 ASN 24 0.767 -5.811 -5.811 456 2HD2 ASN 24 1HD2 ASN 24 0.279 -5.510 -5.510 457 H ALA 25 H ALA 25 -4.319 -7.571 -7.571 458 HA ALA 25 HA ALA 25 -3.745 -9.794 -9.794 459 1HB ALA 25 2HB ALA 25 -6.068 -7.876 -7.876 460 2HB ALA 25 1HB ALA 25 -6.010 -9.198 -9.198 461 3HB ALA 25 3HB ALA 25 -4.762 -7.951 -7.951 462 H LEU 26 H LEU 26 -6.404 -9.181 -9.181 463 HA LEU 26 HA LEU 26 -7.737 -11.651 -11.651 464 1HB LEU 26 2HB LEU 26 -7.853 -9.469 -9.469 465 2HB LEU 26 1HB LEU 26 -8.465 -11.038 -11.038 466 HG LEU 26 HG LEU 26 -10.259 -9.649 -9.649 467 1HD1 LEU 26 3HD1 LEU 26 -9.882 -12.267 -12.267 468 2HD1 LEU 26 2HD1 LEU 26 -9.803 -11.736 -11.736 469 3HD1 LEU 26 1HD1 LEU 26 -11.243 -11.402 -11.402 470 1HD2 LEU 26 3HD2 LEU 26 -8.452 -8.620 -8.620 471 2HD2 LEU 26 2HD2 LEU 26 -10.155 -8.703 -8.703 472 3HD2 LEU 26 1HD2 LEU 26 -9.024 -9.913 -9.913 473 H LEU 27 H LEU 27 -5.260 -10.600 -10.600 474 HA LEU 27 HA LEU 27 -5.199 -12.975 -12.975 475 1HB LEU 27 2HB LEU 27 -3.026 -10.929 -10.929 476 2HB LEU 27 1HB LEU 27 -2.963 -12.184 -12.184 477 HG LEU 27 HG LEU 27 -5.206 -10.161 -10.161 478 1HD1 LEU 27 3HD1 LEU 27 -2.957 -9.091 -9.091 479 2HD1 LEU 27 2HD1 LEU 27 -2.792 -10.085 -10.085 480 3HD1 LEU 27 1HD1 LEU 27 -4.084 -8.888 -8.888 481 1HD2 LEU 27 2HD2 LEU 27 -4.249 -12.091 -12.091 482 2HD2 LEU 27 1HD2 LEU 27 -5.766 -12.177 -12.177 483 3HD2 LEU 27 3HD2 LEU 27 -5.496 -10.872 -10.872 484 H GLU 28 H GLU 28 -3.263 -11.876 -11.876 485 HA GLU 28 HA GLU 28 -1.530 -14.080 -14.080 486 1HB GLU 28 2HB GLU 28 -1.255 -11.950 -11.950 487 2HB GLU 28 1HB GLU 28 -2.607 -12.422 -12.422 488 1HG GLU 28 2HG GLU 28 -1.378 -13.977 -13.977 489 2HG GLU 28 1HG GLU 28 -0.483 -14.463 -14.463 490 H GLN 29 H GLN 29 -4.711 -13.513 -13.513 491 HA GLN 29 HA GLN 29 -4.892 -15.790 -15.790 492 1HB GLN 29 2HB GLN 29 -6.533 -13.804 -13.804 493 2HB GLN 29 1HB GLN 29 -7.258 -14.737 -14.737 494 1HG GLN 29 2HG GLN 29 -8.493 -15.534 -15.534 495 2HG GLN 29 1HG GLN 29 -7.162 -16.693 -16.693 496 1HE2 GLN 29 2HE2 GLN 29 -7.601 -14.127 -14.127 497 2HE2 GLN 29 1HE2 GLN 29 -8.668 -14.098 -14.098 498 H GLN 30 H GLN 30 -5.540 -15.375 -15.375 499 HA GLN 30 HA GLN 30 -6.510 -18.072 -18.072 500 1HB GLN 30 2HB GLN 30 -5.630 -15.983 -15.983 501 2HB GLN 30 1HB GLN 30 -6.370 -17.529 -17.529 502 1HG GLN 30 2HG GLN 30 -7.733 -15.690 -15.690 503 2HG GLN 30 1HG GLN 30 -7.896 -15.413 -15.413 504 1HE2 GLN 30 2HE2 GLN 30 -10.640 -17.662 -17.662 505 2HE2 GLN 30 1HE2 GLN 30 -10.184 -16.036 -16.036 506 H VAL 31 H VAL 31 -3.472 -16.351 -16.351 507 HA VAL 31 HA VAL 31 -2.058 -18.429 -18.429 508 HB VAL 31 HB VAL 31 -0.957 -16.199 -16.199 509 1HG1 VAL 31 2HG1 VAL 31 0.237 -18.186 -18.186 510 2HG1 VAL 31 1HG1 VAL 31 0.949 -16.577 -16.577 511 3HG1 VAL 31 3HG1 VAL 31 0.862 -17.602 -17.602 512 1HG2 VAL 31 3HG2 VAL 31 -2.479 -15.933 -15.933 513 2HG2 VAL 31 2HG2 VAL 31 -1.323 -14.746 -14.746 514 3HG2 VAL 31 1HG2 VAL 31 -0.829 -15.915 -15.915 515 H ARG 32 H ARG 32 -2.677 -17.632 -17.632 516 HA ARG 32 HA ARG 32 -0.750 -19.308 -19.308 517 1HB ARG 32 2HB ARG 32 -2.110 -17.548 -17.548 518 2HB ARG 32 1HB ARG 32 -3.486 -18.651 -18.651 519 1HG ARG 32 2HG ARG 32 -1.730 -20.358 -20.358 520 2HG ARG 32 1HG ARG 32 -0.966 -18.869 -18.869 521 1HD ARG 32 2HD ARG 32 -2.851 -18.226 -18.226 522 2HD ARG 32 1HD ARG 32 -3.917 -19.323 -19.323 523 HE ARG 32 HE ARG 32 -3.277 -21.017 -21.017 524 1HH1 ARG 32 1HH1 ARG 32 -1.024 -18.349 -18.349 525 2HH1 ARG 32 2HH1 ARG 32 -0.196 -19.024 -19.024 526 1HH2 ARG 32 1HH2 ARG 32 -2.168 -21.863 -21.863 527 2HH2 ARG 32 2HH2 ARG 32 -0.837 -20.997 -20.997 528 H ALA 33 H ALA 33 -4.138 -19.884 -19.884 529 HA ALA 33 HA ALA 33 -4.277 -22.548 -22.548 530 1HB ALA 33 3HB ALA 33 -5.848 -21.006 -21.006 531 2HB ALA 33 2HB ALA 33 -6.169 -22.712 -22.712 532 3HB ALA 33 1HB ALA 33 -6.355 -21.529 -21.529 533 H LEU 34 H LEU 34 -3.324 -21.150 -21.150 534 HA LEU 34 HA LEU 34 -2.799 -23.819 -23.819 535 1HB LEU 34 2HB LEU 34 -2.790 -21.048 -21.048 536 2HB LEU 34 1HB LEU 34 -2.174 -22.454 -22.454 537 HG LEU 34 HG LEU 34 -4.858 -22.713 -22.713 538 1HD1 LEU 34 3HD1 LEU 34 -4.566 -20.417 -20.417 539 2HD1 LEU 34 2HD1 LEU 34 -4.686 -21.443 -21.443 540 3HD1 LEU 34 1HD1 LEU 34 -6.006 -21.403 -21.403 541 1HD2 LEU 34 1HD2 LEU 34 -3.400 -23.702 -23.702 542 2HD2 LEU 34 3HD2 LEU 34 -4.162 -24.636 -24.636 543 3HD2 LEU 34 2HD2 LEU 34 -5.157 -23.814 -23.814 544 1HN NH2 35 1HT LEU 34 -1.098 -22.747 -22.747 545 2HN NH2 35 2HT LEU 34 0.473 -22.664 -22.664 Start of MODEL 4 1 1H ACE 2 1HA ACE 2 -1.480 28.386 28.386 2 2H ACE 2 2HA ACE 2 0.264 28.398 28.398 3 3H ACE 2 3HA ACE 2 -0.397 27.776 27.776 4 H CYS 3 H CYS 3 0.629 25.760 25.760 5 HA CYS 3 HA CYS 3 -0.909 23.752 23.752 6 1HB CYS 3 2HB CYS 3 0.660 23.050 23.050 7 2HB CYS 3 1HB CYS 3 -0.156 24.577 24.577 8 H GLY 4 H GLY 4 2.325 24.777 24.777 9 1HA GLY 4 2HA GLY 4 3.691 23.812 23.812 10 2HA GLY 4 1HA GLY 4 2.545 22.481 22.481 11 H GLY 5 H GLY 5 4.256 20.965 20.965 12 1HA GLY 5 2HA GLY 5 5.931 20.800 20.800 13 2HA GLY 5 1HA GLY 5 6.048 19.777 19.777 14 H VAL 6 H VAL 6 3.754 20.524 20.524 15 HA VAL 6 HA VAL 6 2.423 17.994 17.994 16 HB VAL 6 HB VAL 6 2.455 19.907 19.907 17 1HG1 VAL 6 1HG1 VAL 6 1.518 17.610 17.610 18 2HG1 VAL 6 3HG1 VAL 6 0.373 17.910 17.910 19 3HG1 VAL 6 2HG1 VAL 6 0.310 18.885 18.885 20 1HG2 VAL 6 2HG2 VAL 6 0.994 19.941 19.941 21 2HG2 VAL 6 1HG2 VAL 6 1.720 21.282 21.282 22 3HG2 VAL 6 3HG2 VAL 6 0.203 20.576 20.576 23 H GLN 7 H GLN 7 5.110 19.276 19.276 24 HA GLN 7 HA GLN 7 5.288 17.216 17.216 25 1HB GLN 7 2HB GLN 7 6.540 19.541 19.541 26 2HB GLN 7 1HB GLN 7 7.761 18.552 18.552 27 1HG GLN 7 2HG GLN 7 8.479 18.272 18.272 28 2HG GLN 7 1HG GLN 7 7.288 16.971 16.971 29 1HE2 GLN 7 2HE2 GLN 7 5.026 18.590 18.590 30 2HE2 GLN 7 1HE2 GLN 7 5.239 17.311 17.311 31 H ALA 8 H ALA 8 6.543 17.559 17.559 32 HA ALA 8 HA ALA 8 8.228 15.247 15.247 33 1HB ALA 8 3HB ALA 8 7.028 16.742 16.742 34 2HB ALA 8 2HB ALA 8 8.246 15.473 15.473 35 3HB ALA 8 1HB ALA 8 8.634 16.984 16.984 36 H GLU 9 H GLU 9 5.020 15.880 15.880 37 HA GLU 9 HA GLU 9 4.566 13.214 13.214 38 1HB GLU 9 2HB GLU 9 2.562 15.381 15.381 39 2HB GLU 9 1HB GLU 9 2.208 13.899 13.899 40 1HG GLU 9 2HG GLU 9 4.447 15.620 15.620 41 2HG GLU 9 1HG GLU 9 2.794 16.158 16.158 42 H GLU 10 H GLU 10 3.876 14.946 14.946 43 HA GLU 10 HA GLU 10 2.254 12.914 12.914 44 1HB GLU 10 2HB GLU 10 2.324 15.316 15.316 45 2HB GLU 10 1HB GLU 10 3.913 14.992 14.992 46 1HG GLU 10 2HG GLU 10 3.018 13.382 13.382 47 2HG GLU 10 1HG GLU 10 1.464 13.355 13.355 48 H GLN 11 H GLN 11 5.701 13.572 13.572 49 HA GLN 11 HA GLN 11 6.509 11.802 11.802 50 1HB GLN 11 2HB GLN 11 7.954 13.559 13.559 51 2HB GLN 11 1HB GLN 11 8.091 12.482 12.482 52 1HG GLN 11 2HG GLN 11 9.988 11.927 11.927 53 2HG GLN 11 1HG GLN 11 8.821 10.697 10.697 54 1HE2 GLN 11 2HE2 GLN 11 10.371 12.999 12.999 55 2HE2 GLN 11 1HE2 GLN 11 11.065 12.747 12.747 56 H LYS 12 H LYS 12 5.768 11.338 11.338 57 HA LYS 12 HA LYS 12 6.796 8.669 8.669 58 1HB LYS 12 2HB LYS 12 4.786 10.143 10.143 59 2HB LYS 12 1HB LYS 12 5.458 8.557 8.557 60 1HG LYS 12 2HG LYS 12 7.747 9.550 9.550 61 2HG LYS 12 1HG LYS 12 7.018 11.135 11.135 62 1HD LYS 12 2HD LYS 12 5.998 11.142 11.142 63 2HD LYS 12 1HD LYS 12 6.265 9.411 9.411 64 1HE LYS 12 2HE LYS 12 8.808 10.095 10.095 65 2HE LYS 12 1HE LYS 12 8.214 11.674 11.674 66 1HZ LYS 12 1HZ LYS 12 7.642 9.156 9.156 67 2HZ LYS 12 3HZ LYS 12 8.951 10.169 10.169 68 3HZ LYS 12 2HZ LYS 12 7.361 10.747 10.747 69 H LEU 13 H LEU 13 3.677 10.106 10.106 70 HA LEU 13 HA LEU 13 2.119 7.748 7.748 71 1HB LEU 13 2HB LEU 13 1.827 10.383 10.383 72 2HB LEU 13 1HB LEU 13 0.691 9.067 9.067 73 HG LEU 13 HG LEU 13 1.349 9.872 9.872 74 1HD1 LEU 13 3HD1 LEU 13 0.667 11.927 11.927 75 2HD1 LEU 13 2HD1 LEU 13 -0.811 11.104 11.104 76 3HD1 LEU 13 1HD1 LEU 13 -0.526 11.443 11.443 77 1HD2 LEU 13 1HD2 LEU 13 0.045 7.764 7.764 78 2HD2 LEU 13 3HD2 LEU 13 -0.734 8.823 8.823 79 3HD2 LEU 13 2HD2 LEU 13 -1.238 8.860 8.860 80 H ILE 14 H ILE 14 4.050 9.243 9.243 81 HA ILE 14 HA ILE 14 3.244 7.475 7.475 82 HB ILE 14 HB ILE 14 5.822 9.046 9.046 83 1HG1 ILE 14 2HG1 ILE 14 3.290 9.852 9.852 84 2HG1 ILE 14 1HG1 ILE 14 3.616 10.334 10.334 85 1HG2 ILE 14 1HG2 ILE 14 4.493 7.488 7.488 86 2HG2 ILE 14 3HG2 ILE 14 5.318 8.982 8.982 87 3HG2 ILE 14 2HG2 ILE 14 6.211 7.684 7.684 88 1HD1 ILE 14 3HD1 ILE 14 5.911 11.147 11.147 89 2HD1 ILE 14 2HD1 ILE 14 5.102 11.089 11.089 90 3HD1 ILE 14 1HD1 ILE 14 4.480 12.136 12.136 91 H SER 15 H SER 15 6.227 7.623 7.623 92 HA SER 15 HA SER 15 7.392 5.269 5.269 93 1HB SER 15 2HB SER 15 8.723 5.286 5.286 94 2HB SER 15 1HB SER 15 8.692 6.854 6.854 95 HG SER 15 HG SER 15 7.771 6.130 6.130 96 H GLU 16 H GLU 16 4.969 5.793 5.793 97 HA GLU 16 HA GLU 16 5.084 3.220 3.220 98 1HB GLU 16 2HB GLU 16 3.922 5.275 5.275 99 2HB GLU 16 1HB GLU 16 2.624 4.961 4.961 100 1HG GLU 16 2HG GLU 16 2.257 2.745 2.745 101 2HG GLU 16 1HG GLU 16 3.624 2.960 2.960 102 H GLU 17 H GLU 17 3.118 4.578 4.578 103 HA GLU 17 HA GLU 17 1.523 2.293 2.293 104 1HB GLU 17 2HB GLU 17 1.308 4.727 4.727 105 2HB GLU 17 1HB GLU 17 2.343 4.125 4.125 106 1HG GLU 17 2HG GLU 17 0.726 2.218 2.218 107 2HG GLU 17 1HG GLU 17 -0.345 3.013 3.013 108 H ASP 18 H ASP 18 4.700 3.262 3.262 109 HA ASP 18 HA ASP 18 4.990 1.295 1.295 110 1HB ASP 18 2HB ASP 18 6.467 3.401 3.401 111 2HB ASP 18 1HB ASP 18 7.358 2.223 2.223 112 H LEU 19 H LEU 19 5.537 1.282 1.282 113 HA LEU 19 HA LEU 19 6.991 -1.143 -1.143 114 1HB LEU 19 2HB LEU 19 6.535 0.677 0.677 115 2HB LEU 19 1HB LEU 19 5.092 -0.278 -0.278 116 HG LEU 19 HG LEU 19 6.823 -2.290 -2.290 117 1HD1 LEU 19 1HD1 LEU 19 8.584 -0.313 -0.313 118 2HD1 LEU 19 3HD1 LEU 19 8.647 -0.293 -0.293 119 3HD1 LEU 19 2HD1 LEU 19 9.029 -1.773 -1.773 120 1HD2 LEU 19 2HD2 LEU 19 5.405 -1.522 -1.522 121 2HD2 LEU 19 1HD2 LEU 19 6.992 -2.104 -2.104 122 3HD2 LEU 19 3HD2 LEU 19 6.673 -0.371 -0.371 123 H LEU 20 H LEU 20 3.523 -0.418 -0.418 124 HA LEU 20 HA LEU 20 2.742 -3.142 -3.142 125 1HB LEU 20 2HB LEU 20 1.338 -0.575 -0.575 126 2HB LEU 20 1HB LEU 20 0.476 -2.070 -2.070 127 HG LEU 20 HG LEU 20 1.853 -1.617 -1.617 128 1HD1 LEU 20 3HD1 LEU 20 0.082 0.141 0.141 129 2HD1 LEU 20 2HD1 LEU 20 -1.088 -1.178 -1.178 130 3HD1 LEU 20 1HD1 LEU 20 -0.215 -0.829 -0.829 131 1HD2 LEU 20 2HD2 LEU 20 1.277 -3.941 -3.941 132 2HD2 LEU 20 1HD2 LEU 20 0.299 -3.391 -3.391 133 3HD2 LEU 20 3HD2 LEU 20 -0.397 -3.450 -3.450 134 H ARG 21 H ARG 21 3.299 -1.126 -1.126 135 HA ARG 21 HA ARG 21 1.952 -2.651 -2.651 136 1HB ARG 21 2HB ARG 21 4.182 -0.672 -0.672 137 2HB ARG 21 1HB ARG 21 3.949 -1.672 -1.672 138 1HG ARG 21 2HG ARG 21 1.826 -0.810 -0.810 139 2HG ARG 21 1HG ARG 21 1.574 -0.335 -0.335 140 1HD ARG 21 2HD ARG 21 1.987 1.607 1.607 141 2HD ARG 21 1HD ARG 21 3.147 1.491 1.491 142 HE ARG 21 HE ARG 21 4.807 1.133 1.133 143 1HH1 ARG 21 1HH1 ARG 21 1.684 0.514 0.514 144 2HH1 ARG 21 2HH1 ARG 21 2.337 0.303 0.303 145 1HH2 ARG 21 1HH2 ARG 21 5.617 0.853 0.853 146 2HH2 ARG 21 2HH2 ARG 21 4.545 0.495 0.495 147 H LYS 22 H LYS 22 5.369 -2.725 -2.725 148 HA LYS 22 HA LYS 22 6.131 -4.890 -4.890 149 1HB LYS 22 2HB LYS 22 8.045 -5.134 -5.134 150 2HB LYS 22 1HB LYS 22 7.836 -3.496 -3.496 151 1HG LYS 22 2HG LYS 22 6.816 -2.752 -2.752 152 2HG LYS 22 1HG LYS 22 6.616 -4.403 -4.403 153 1HD LYS 22 2HD LYS 22 8.511 -3.432 -3.432 154 2HD LYS 22 1HD LYS 22 9.122 -4.628 -4.628 155 1HE LYS 22 2HE LYS 22 10.503 -2.691 -2.691 156 2HE LYS 22 1HE LYS 22 9.415 -2.716 -2.716 157 1HZ LYS 22 3HZ LYS 22 8.959 -1.156 -1.156 158 2HZ LYS 22 2HZ LYS 22 9.575 -0.517 -0.517 159 3HZ LYS 22 1HZ LYS 22 7.992 -1.133 -1.133 160 H ARG 23 H ARG 23 4.593 -4.733 -4.733 161 HA ARG 23 HA ARG 23 5.039 -7.420 -7.420 162 1HB ARG 23 2HB ARG 23 4.245 -5.582 -5.582 163 2HB ARG 23 1HB ARG 23 2.673 -5.675 -5.675 164 1HG ARG 23 2HG ARG 23 2.528 -7.048 -7.048 165 2HG ARG 23 1HG ARG 23 2.643 -8.145 -8.145 166 1HD ARG 23 2HD ARG 23 4.835 -8.748 -8.748 167 2HD ARG 23 1HD ARG 23 5.160 -7.254 -7.254 168 HE ARG 23 HE ARG 23 4.154 -9.683 -9.683 169 1HH1 ARG 23 1HH1 ARG 23 3.929 -6.198 -6.198 170 2HH1 ARG 23 2HH1 ARG 23 3.478 -6.232 -6.232 171 1HH2 ARG 23 1HH2 ARG 23 3.564 -9.680 -9.680 172 2HH2 ARG 23 2HH2 ARG 23 3.272 -8.183 -8.183 173 H ARG 24 H ARG 24 2.535 -5.843 -5.843 174 HA ARG 24 HA ARG 24 0.756 -8.035 -8.035 175 1HB ARG 24 2HB ARG 24 1.210 -5.546 -5.546 176 2HB ARG 24 1HB ARG 24 0.187 -6.813 -6.813 177 1HG ARG 24 2HG ARG 24 -1.081 -6.808 -6.808 178 2HG ARG 24 1HG ARG 24 -0.189 -5.343 -5.343 179 1HD ARG 24 2HD ARG 24 -1.982 -4.336 -4.336 180 2HD ARG 24 1HD ARG 24 -1.034 -4.643 -4.643 181 HE ARG 24 HE ARG 24 -2.746 -6.854 -6.854 182 1HH1 ARG 24 1HH1 ARG 24 -2.664 -3.689 -3.689 183 2HH1 ARG 24 2HH1 ARG 24 -4.022 -4.010 -4.010 184 1HH2 ARG 24 1HH2 ARG 24 -4.512 -7.231 -7.231 185 2HH2 ARG 24 2HH2 ARG 24 -5.062 -5.998 -5.998 186 H GLU 25 H GLU 25 3.367 -6.930 -6.930 187 HA GLU 25 HA GLU 25 3.081 -8.964 -8.964 188 1HB GLU 25 2HB GLU 25 5.556 -7.412 -7.412 189 2HB GLU 25 1HB GLU 25 5.385 -8.374 -8.374 190 1HG GLU 25 2HG GLU 25 3.293 -6.318 -6.318 191 2HG GLU 25 1HG GLU 25 4.872 -5.752 -5.752 192 H GLN 26 H GLN 26 4.933 -8.771 -8.771 193 HA GLN 26 HA GLN 26 6.409 -11.172 -11.172 194 1HB GLN 26 2HB GLN 26 6.924 -9.356 -9.356 195 2HB GLN 26 1HB GLN 26 5.568 -9.953 -9.953 196 1HG GLN 26 2HG GLN 26 7.225 -11.235 -11.235 197 2HG GLN 26 1HG GLN 26 6.839 -12.287 -12.287 198 1HE2 GLN 26 2HE2 GLN 26 10.315 -12.110 -12.110 199 2HE2 GLN 26 1HE2 GLN 26 9.058 -13.091 -13.091 200 H LEU 27 H LEU 27 3.325 -10.436 -10.436 201 HA LEU 27 HA LEU 27 2.834 -13.007 -13.007 202 1HB LEU 27 2HB LEU 27 1.092 -10.670 -10.670 203 2HB LEU 27 1HB LEU 27 0.352 -12.208 -12.208 204 HG LEU 27 HG LEU 27 2.504 -10.959 -10.959 205 1HD1 LEU 27 2HD1 LEU 27 -0.380 -10.232 -10.232 206 2HD1 LEU 27 1HD1 LEU 27 0.294 -10.332 -10.332 207 3HD1 LEU 27 3HD1 LEU 27 0.996 -9.225 -9.225 208 1HD2 LEU 27 1HD2 LEU 27 0.420 -13.109 -13.109 209 2HD2 LEU 27 3HD2 LEU 27 2.135 -13.166 -13.166 210 3HD2 LEU 27 2HD2 LEU 27 1.010 -12.279 -12.279 211 H LYS 28 H LYS 28 2.073 -11.543 -11.543 212 HA LYS 28 HA LYS 28 0.491 -13.658 -13.658 213 1HB LYS 28 2HB LYS 28 2.134 -11.507 -11.507 214 2HB LYS 28 1HB LYS 28 1.229 -12.704 -12.704 215 1HG LYS 28 2HG LYS 28 -0.728 -11.974 -11.974 216 2HG LYS 28 1HG LYS 28 0.217 -10.488 -10.488 217 1HD LYS 28 2HD LYS 28 -1.029 -9.975 -9.975 218 2HD LYS 28 1HD LYS 28 0.247 -10.886 -10.886 219 1HE LYS 28 2HE LYS 28 -2.231 -12.239 -12.239 220 2HE LYS 28 1HE LYS 28 -2.179 -11.548 -11.548 221 1HZ LYS 28 3HZ LYS 28 -0.010 -12.908 -12.908 222 2HZ LYS 28 2HZ LYS 28 -0.647 -13.803 -13.803 223 3HZ LYS 28 1HZ LYS 28 -1.499 -13.701 -13.701 224 H HIS 29 H HIS 29 3.960 -13.069 -13.069 225 HA HIS 29 HA HIS 29 4.746 -15.100 -15.100 226 1HB HIS 29 2HB HIS 29 6.212 -13.896 -13.896 227 2HB HIS 29 1HB HIS 29 6.951 -14.963 -14.963 228 HD1 HIS 29 HD1 HIS 29 5.470 -13.787 -13.787 229 HD2 HIS 29 HD2 HIS 29 7.451 -11.512 -11.512 230 HE1 HIS 29 HE1 HIS 29 6.072 -11.592 -11.592 231 H LYS 30 H LYS 30 4.010 -15.106 -15.106 232 HA LYS 30 HA LYS 30 4.987 -17.706 -17.706 233 1HB LYS 30 2HB LYS 30 3.123 -15.785 -15.785 234 2HB LYS 30 1HB LYS 30 3.089 -17.468 -17.468 235 1HG LYS 30 2HG LYS 30 5.739 -17.138 -17.138 236 2HG LYS 30 1HG LYS 30 5.283 -15.453 -15.453 237 1HD LYS 30 2HD LYS 30 5.360 -16.189 -16.189 238 2HD LYS 30 1HD LYS 30 3.664 -16.493 -16.493 239 1HE LYS 30 2HE LYS 30 4.035 -18.810 -18.810 240 2HE LYS 30 1HE LYS 30 5.781 -18.597 -18.597 241 1HZ LYS 30 3HZ LYS 30 5.839 -17.935 -17.935 242 2HZ LYS 30 2HZ LYS 30 4.158 -18.154 -18.154 243 3HZ LYS 30 1HZ LYS 30 5.173 -19.486 -19.486 244 H LEU 31 H LEU 31 1.894 -16.484 -16.484 245 HA LEU 31 HA LEU 31 0.570 -19.043 -19.043 246 1HB LEU 31 2HB LEU 31 -0.139 -16.376 -16.376 247 2HB LEU 31 1HB LEU 31 -1.119 -17.804 -17.804 248 HG LEU 31 HG LEU 31 -0.387 -16.989 -16.989 249 1HD1 LEU 31 2HD1 LEU 31 -1.720 -15.248 -15.248 250 2HD1 LEU 31 1HD1 LEU 31 -3.057 -16.376 -16.376 251 3HD1 LEU 31 3HD1 LEU 31 -2.283 -15.638 -15.638 252 1HD2 LEU 31 2HD2 LEU 31 -2.236 -18.941 -18.941 253 2HD2 LEU 31 1HD2 LEU 31 -1.211 -19.161 -19.161 254 3HD2 LEU 31 3HD2 LEU 31 -2.716 -18.250 -18.250 255 H GLU 32 H GLU 32 1.952 -17.049 -17.049 256 HA GLU 32 HA GLU 32 1.624 -19.291 -19.291 257 1HB GLU 32 2HB GLU 32 2.293 -16.371 -16.371 258 2HB GLU 32 1HB GLU 32 2.350 -17.571 -17.571 259 1HG GLU 32 2HG GLU 32 -0.086 -18.145 -18.145 260 2HG GLU 32 1HG GLU 32 -0.018 -16.486 -16.486 261 H GLN 33 H GLN 33 3.588 -19.365 -19.365 262 HA GLN 33 HA GLN 33 6.184 -18.710 -18.710 263 1HB GLN 33 2HB GLN 33 5.287 -19.533 -19.533 264 2HB GLN 33 1HB GLN 33 5.771 -21.109 -21.109 265 1HG GLN 33 2HG GLN 33 7.784 -20.455 -20.455 266 2HG GLN 33 1HG GLN 33 7.963 -19.738 -19.738 267 1HE2 GLN 33 2HE2 GLN 33 7.347 -17.312 -17.312 268 2HE2 GLN 33 1HE2 GLN 33 7.084 -18.983 -18.983 269 H LEU 34 H LEU 34 4.199 -21.614 -21.614 270 HA LEU 34 HA LEU 34 6.226 -23.180 -23.180 271 1HB LEU 34 2HB LEU 34 3.226 -23.447 -23.447 272 2HB LEU 34 1HB LEU 34 4.214 -24.585 -24.585 273 HG LEU 34 HG LEU 34 5.021 -23.928 -23.928 274 1HD1 LEU 34 1HD1 LEU 34 2.612 -25.484 -25.484 275 2HD1 LEU 34 3HD1 LEU 34 3.560 -26.090 -26.090 276 3HD1 LEU 34 2HD1 LEU 34 2.845 -24.480 -24.480 277 1HD2 LEU 34 3HD2 LEU 34 5.249 -26.255 -26.255 278 2HD2 LEU 34 2HD2 LEU 34 6.544 -25.334 -25.334 279 3HD2 LEU 34 1HD2 LEU 34 5.573 -26.450 -26.450 280 1HN NH2 35 1HT LEU 34 6.623 -23.452 -23.452 281 2HN NH2 35 2HT LEU 34 5.868 -22.519 -22.519 282 1H ACE 2 1HA ACE 2 2.417 28.221 28.221 283 2H ACE 2 2HA ACE 2 2.051 28.464 28.464 284 3H ACE 2 3HA ACE 2 0.797 27.886 27.886 285 H CYS 3 H CYS 3 0.388 25.971 25.971 286 HA CYS 3 HA CYS 3 2.585 23.986 23.986 287 1HB CYS 3 2HB CYS 3 0.518 24.563 24.563 288 2HB CYS 3 1HB CYS 3 1.082 22.905 22.905 289 H GLY 4 H GLY 4 2.197 22.130 22.130 290 1HA GLY 4 2HA GLY 4 -0.375 21.832 21.832 291 2HA GLY 4 1HA GLY 4 1.095 20.921 20.921 292 H GLY 5 H GLY 5 -0.214 19.002 19.002 293 1HA GLY 5 2HA GLY 5 -0.831 17.021 17.021 294 2HA GLY 5 1HA GLY 5 -0.193 17.665 17.665 295 H MET 6 H MET 6 -1.564 19.297 19.297 296 HA MET 6 HA MET 6 -3.543 19.878 19.878 297 1HB MET 6 2HB MET 6 -3.964 20.424 20.424 298 2HB MET 6 1HB MET 6 -5.167 19.151 19.151 299 1HG MET 6 2HG MET 6 -6.378 20.358 20.358 300 2HG MET 6 1HG MET 6 -4.987 21.341 21.341 301 1HE MET 6 2HE MET 6 -7.866 20.628 20.628 302 2HE MET 6 1HE MET 6 -8.303 22.141 22.141 303 3HE MET 6 3HE MET 6 -8.196 22.056 22.056 304 H ARG 7 H ARG 7 -5.760 19.019 19.019 305 HA ARG 7 HA ARG 7 -5.535 16.380 16.380 306 1HB ARG 7 2HB ARG 7 -7.952 16.587 16.587 307 2HB ARG 7 1HB ARG 7 -7.010 17.977 17.977 308 1HG ARG 7 2HG ARG 7 -7.687 18.809 18.809 309 2HG ARG 7 1HG ARG 7 -9.086 17.803 17.803 310 1HD ARG 7 2HD ARG 7 -8.900 19.118 19.118 311 2HD ARG 7 1HD ARG 7 -8.162 20.329 20.329 312 HE ARG 7 HE ARG 7 -10.261 20.760 20.760 313 1HH1 ARG 7 1HH1 ARG 7 -10.276 17.609 17.609 314 2HH1 ARG 7 2HH1 ARG 7 -11.977 17.384 17.384 315 1HH2 ARG 7 1HH2 ARG 7 -12.475 20.425 20.425 316 2HH2 ARG 7 2HH2 ARG 7 -13.213 18.964 18.964 317 H ARG 8 H ARG 8 -6.849 17.682 17.682 318 HA ARG 8 HA ARG 8 -8.427 15.504 15.504 319 1HB ARG 8 2HB ARG 8 -7.060 17.765 17.765 320 2HB ARG 8 1HB ARG 8 -7.599 16.409 16.409 321 1HG ARG 8 2HG ARG 8 -9.845 16.746 16.746 322 2HG ARG 8 1HG ARG 8 -9.476 17.574 17.574 323 1HD ARG 8 2HD ARG 8 -9.113 19.596 19.596 324 2HD ARG 8 1HD ARG 8 -8.507 18.853 18.853 325 HE ARG 8 HE ARG 8 -11.236 19.582 19.582 326 1HH1 ARG 8 1HH1 ARG 8 -9.195 17.347 17.347 327 2HH1 ARG 8 2HH1 ARG 8 -10.389 17.036 17.036 328 1HH2 ARG 8 1HH2 ARG 8 -12.763 19.147 19.147 329 2HH2 ARG 8 2HH2 ARG 8 -12.392 18.045 18.045 330 H LYS 9 H LYS 9 -5.147 16.313 16.313 331 HA LYS 9 HA LYS 9 -4.686 13.815 13.815 332 1HB LYS 9 2HB LYS 9 -3.383 16.119 16.119 333 2HB LYS 9 1HB LYS 9 -2.390 15.371 15.371 334 1HG LYS 9 2HG LYS 9 -1.520 13.818 13.818 335 2HG LYS 9 1HG LYS 9 -3.038 13.626 13.626 336 1HD LYS 9 2HD LYS 9 -1.909 14.752 14.752 337 2HD LYS 9 1HD LYS 9 -2.410 16.166 16.166 338 1HE LYS 9 2HE LYS 9 -0.296 16.278 16.278 339 2HE LYS 9 1HE LYS 9 0.189 14.700 14.700 340 1HZ LYS 9 3HZ LYS 9 0.141 15.622 15.622 341 2HZ LYS 9 2HZ LYS 9 -0.291 17.142 17.142 342 3HZ LYS 9 1HZ LYS 9 1.226 16.473 16.473 343 H ASN 10 H ASN 10 -4.210 14.958 14.958 344 HA ASN 10 HA ASN 10 -2.582 12.771 12.771 345 1HB ASN 10 2HB ASN 10 -4.073 14.986 14.986 346 2HB ASN 10 1HB ASN 10 -3.625 13.589 13.589 347 1HD2 ASN 10 2HD2 ASN 10 -0.823 16.196 16.196 348 2HD2 ASN 10 1HD2 ASN 10 -2.489 16.402 16.402 349 H ASP 11 H ASP 11 -6.028 13.370 13.370 350 HA ASP 11 HA ASP 11 -6.923 11.255 11.255 351 1HB ASP 11 2HB ASP 11 -8.320 13.170 13.170 352 2HB ASP 11 1HB ASP 11 -8.369 12.271 12.271 353 H THR 12 H THR 12 -6.230 11.442 11.442 354 HA THR 12 HA THR 12 -7.040 8.808 8.808 355 HB THR 12 HB THR 12 -5.438 9.139 9.139 356 HG1 THR 12 HG1 THR 12 -4.641 11.232 11.232 357 1HG2 THR 12 1HG2 THR 12 -7.671 11.059 11.059 358 2HG2 THR 12 3HG2 THR 12 -6.891 11.036 11.036 359 3HG2 THR 12 2HG2 THR 12 -7.748 9.608 9.608 360 H HIS 13 H HIS 13 -4.062 10.160 10.160 361 HA HIS 13 HA HIS 13 -2.359 7.954 7.954 362 1HB HIS 13 2HB HIS 13 -2.349 10.298 10.298 363 2HB HIS 13 1HB HIS 13 -1.269 8.953 8.953 364 HD1 HIS 13 HD1 HIS 13 -0.243 8.064 8.064 365 HD2 HIS 13 HD2 HIS 13 -0.819 12.102 12.102 366 HE1 HIS 13 HE1 HIS 13 1.230 9.355 9.355 367 H GLN 14 H GLN 14 -4.515 8.781 8.781 368 HA GLN 14 HA GLN 14 -3.789 6.535 6.535 369 1HB GLN 14 2HB GLN 14 -5.040 8.805 8.805 370 2HB GLN 14 1HB GLN 14 -6.467 7.819 7.819 371 1HG GLN 14 2HG GLN 14 -6.051 6.388 6.388 372 2HG GLN 14 1HG GLN 14 -4.310 6.667 6.667 373 1HE2 GLN 14 2HE2 GLN 14 -4.773 8.766 8.766 374 2HE2 GLN 14 1HE2 GLN 14 -4.069 7.345 7.345 375 H GLN 15 H GLN 15 -6.366 7.217 7.217 376 HA GLN 15 HA GLN 15 -7.873 4.857 4.857 377 1HB GLN 15 2HB GLN 15 -7.625 6.679 6.679 378 2HB GLN 15 1HB GLN 15 -8.734 5.310 5.310 379 1HG GLN 15 2HG GLN 15 -9.400 6.435 6.435 380 2HG GLN 15 1HG GLN 15 -8.824 7.884 7.884 381 1HE2 GLN 15 2HE2 GLN 15 -12.114 8.089 8.089 382 2HE2 GLN 15 1HE2 GLN 15 -10.992 8.769 8.769 383 H ASP 16 H ASP 16 -5.448 5.661 5.661 384 HA ASP 16 HA ASP 16 -5.409 3.139 3.139 385 1HB ASP 16 2HB ASP 16 -4.313 5.409 5.409 386 2HB ASP 16 1HB ASP 16 -2.929 4.815 4.815 387 H ILE 17 H ILE 17 -3.531 4.455 4.455 388 HA ILE 17 HA ILE 17 -1.759 2.283 2.283 389 HB ILE 17 HB ILE 17 -2.752 4.479 4.479 390 1HG1 ILE 17 2HG1 ILE 17 0.027 3.714 3.714 391 2HG1 ILE 17 1HG1 ILE 17 -1.018 4.858 4.858 392 1HG2 ILE 17 2HG2 ILE 17 -1.264 2.001 2.001 393 2HG2 ILE 17 1HG2 ILE 17 -0.807 3.537 3.537 394 3HG2 ILE 17 3HG2 ILE 17 -2.457 2.935 2.935 395 1HD1 ILE 17 1HD1 ILE 17 -1.185 6.037 6.037 396 2HD1 ILE 17 3HD1 ILE 17 0.276 5.124 5.124 397 3HD1 ILE 17 2HD1 ILE 17 0.272 6.267 6.267 398 H ASP 18 H ASP 18 -4.349 3.101 3.101 399 HA ASP 18 HA ASP 18 -4.532 0.751 0.751 400 1HB ASP 18 2HB ASP 18 -6.425 2.951 2.951 401 2HB ASP 18 1HB ASP 18 -7.164 1.444 1.444 402 H ASP 19 H ASP 19 -5.878 1.450 1.450 403 HA ASP 19 HA ASP 19 -7.537 -0.865 -0.865 404 1HB ASP 19 2HB ASP 19 -7.745 1.170 1.170 405 2HB ASP 19 1HB ASP 19 -6.263 0.668 0.668 406 H LEU 20 H LEU 20 -4.209 -0.119 -0.119 407 HA LEU 20 HA LEU 20 -3.653 -2.560 -2.560 408 1HB LEU 20 2HB LEU 20 -1.870 -0.534 -0.534 409 2HB LEU 20 1HB LEU 20 -1.242 -1.948 -1.948 410 HG LEU 20 HG LEU 20 -3.207 -0.147 -0.147 411 1HD1 LEU 20 2HD1 LEU 20 -1.452 1.346 1.346 412 2HD1 LEU 20 1HD1 LEU 20 -0.213 0.306 0.306 413 3HD1 LEU 20 3HD1 LEU 20 -1.322 1.189 1.189 414 1HD2 LEU 20 2HD2 LEU 20 -1.041 -2.102 -2.102 415 2HD2 LEU 20 1HD2 LEU 20 -2.734 -2.086 -2.086 416 3HD2 LEU 20 3HD2 LEU 20 -1.609 -0.905 -0.905 417 H LYS 21 H LYS 21 -3.555 -1.549 -1.549 418 HA LYS 21 HA LYS 21 -2.144 -3.853 -3.853 419 1HB LYS 21 2HB LYS 21 -2.715 -1.428 -1.428 420 2HB LYS 21 1HB LYS 21 -3.953 -2.414 -2.414 421 1HG LYS 21 2HG LYS 21 -1.339 -3.740 -3.740 422 2HG LYS 21 1HG LYS 21 -1.290 -2.188 -2.188 423 1HD LYS 21 2HD LYS 21 -3.578 -3.154 -3.154 424 2HD LYS 21 1HD LYS 21 -2.755 -4.679 -4.679 425 1HE LYS 21 2HE LYS 21 -0.820 -3.967 -3.967 426 2HE LYS 21 1HE LYS 21 -1.524 -2.368 -2.368 427 1HZ LYS 21 3HZ LYS 21 -2.852 -4.861 -4.861 428 2HZ LYS 21 2HZ LYS 21 -1.805 -3.965 -3.965 429 3HZ LYS 21 1HZ LYS 21 -3.244 -3.266 -3.266 430 H ARG 22 H ARG 22 -5.540 -2.921 -2.921 431 HA ARG 22 HA ARG 22 -6.667 -5.083 -5.083 432 1HB ARG 22 2HB ARG 22 -7.681 -3.222 -3.222 433 2HB ARG 22 1HB ARG 22 -8.657 -4.598 -4.598 434 1HG ARG 22 2HG ARG 22 -7.460 -2.951 -2.951 435 2HG ARG 22 1HG ARG 22 -8.771 -2.214 -2.214 436 1HD ARG 22 2HD ARG 22 -10.071 -4.382 -4.382 437 2HD ARG 22 1HD ARG 22 -8.827 -4.799 -4.799 438 HE ARG 22 HE ARG 22 -9.808 -3.297 -3.297 439 1HH1 ARG 22 1HH1 ARG 22 -10.803 -2.529 -2.529 440 2HH1 ARG 22 2HH1 ARG 22 -11.906 -1.297 -1.297 441 1HH2 ARG 22 1HH2 ARG 22 -11.257 -1.681 -1.681 442 2HH2 ARG 22 2HH2 ARG 22 -12.163 -0.819 -0.819 443 H GLN 23 H GLN 23 -5.731 -4.698 -4.698 444 HA GLN 23 HA GLN 23 -6.813 -7.150 -7.150 445 1HB GLN 23 2HB GLN 23 -4.813 -5.182 -5.182 446 2HB GLN 23 1HB GLN 23 -4.821 -6.792 -6.792 447 1HG GLN 23 2HG GLN 23 -7.281 -5.044 -5.044 448 2HG GLN 23 1HG GLN 23 -6.321 -5.175 -5.175 449 1HE2 GLN 23 2HE2 GLN 23 -7.556 -8.404 -8.404 450 2HE2 GLN 23 1HE2 GLN 23 -6.346 -7.256 -7.256 451 H ASN 24 H ASN 24 -3.558 -6.242 -6.242 452 HA ASN 24 HA ASN 24 -2.369 -8.782 -8.782 453 1HB ASN 24 2HB ASN 24 -1.696 -6.338 -6.338 454 2HB ASN 24 1HB ASN 24 -0.846 -7.837 -7.837 455 1HD2 ASN 24 2HD2 ASN 24 0.881 -5.946 -5.946 456 2HD2 ASN 24 1HD2 ASN 24 0.325 -5.439 -5.439 457 H ALA 25 H ALA 25 -4.234 -7.372 -7.372 458 HA ALA 25 HA ALA 25 -3.663 -9.285 -9.285 459 1HB ALA 25 1HB ALA 25 -6.051 -7.495 -7.495 460 2HB ALA 25 3HB ALA 25 -5.919 -8.558 -8.558 461 3HB ALA 25 2HB ALA 25 -4.736 -7.272 -7.272 462 H LEU 26 H LEU 26 -6.430 -9.035 -9.035 463 HA LEU 26 HA LEU 26 -7.569 -11.535 -11.535 464 1HB LEU 26 2HB LEU 26 -8.380 -9.397 -9.397 465 2HB LEU 26 1HB LEU 26 -8.123 -10.660 -10.660 466 HG LEU 26 HG LEU 26 -10.433 -10.723 -10.723 467 1HD1 LEU 26 3HD1 LEU 26 -9.098 -12.850 -12.850 468 2HD1 LEU 26 2HD1 LEU 26 -8.972 -13.073 -13.073 469 3HD1 LEU 26 1HD1 LEU 26 -10.557 -13.057 -13.057 470 1HD2 LEU 26 1HD2 LEU 26 -9.069 -10.417 -10.417 471 2HD2 LEU 26 3HD2 LEU 26 -10.741 -10.067 -10.067 472 3HD2 LEU 26 2HD2 LEU 26 -10.274 -11.705 -11.705 473 H LEU 27 H LEU 27 -5.189 -10.550 -10.550 474 HA LEU 27 HA LEU 27 -5.152 -12.888 -12.888 475 1HB LEU 27 2HB LEU 27 -3.095 -10.772 -10.772 476 2HB LEU 27 1HB LEU 27 -2.706 -12.166 -12.166 477 HG LEU 27 HG LEU 27 -5.167 -10.519 -10.519 478 1HD1 LEU 27 1HD1 LEU 27 -2.323 -9.974 -9.974 479 2HD1 LEU 27 3HD1 LEU 27 -3.743 -9.286 -9.286 480 3HD1 LEU 27 2HD1 LEU 27 -3.389 -8.886 -8.886 481 1HD2 LEU 27 2HD2 LEU 27 -4.482 -12.851 -12.851 482 2HD2 LEU 27 1HD2 LEU 27 -5.135 -11.586 -11.586 483 3HD2 LEU 27 3HD2 LEU 27 -3.396 -11.868 -11.868 484 H GLU 28 H GLU 28 -3.097 -11.939 -11.939 485 HA GLU 28 HA GLU 28 -1.582 -14.292 -14.292 486 1HB GLU 28 2HB GLU 28 -1.083 -12.181 -12.181 487 2HB GLU 28 1HB GLU 28 -2.446 -12.520 -12.520 488 1HG GLU 28 2HG GLU 28 -1.340 -14.184 -14.184 489 2HG GLU 28 1HG GLU 28 -0.508 -14.738 -14.738 490 H GLN 29 H GLN 29 -4.657 -13.423 -13.423 491 HA GLN 29 HA GLN 29 -5.002 -15.659 -15.659 492 1HB GLN 29 2HB GLN 29 -6.465 -13.495 -13.495 493 2HB GLN 29 1HB GLN 29 -7.353 -14.502 -14.502 494 1HG GLN 29 2HG GLN 29 -7.922 -16.089 -16.089 495 2HG GLN 29 1HG GLN 29 -6.704 -15.474 -15.474 496 1HE2 GLN 29 2HE2 GLN 29 -8.905 -13.142 -13.142 497 2HE2 GLN 29 1HE2 GLN 29 -7.440 -13.993 -13.993 498 H GLN 30 H GLN 30 -5.478 -15.269 -15.269 499 HA GLN 30 HA GLN 30 -6.760 -17.871 -17.871 500 1HB GLN 30 2HB GLN 30 -7.349 -15.915 -15.915 501 2HB GLN 30 1HB GLN 30 -5.735 -16.026 -16.026 502 1HG GLN 30 2HG GLN 30 -6.244 -18.434 -18.434 503 2HG GLN 30 1HG GLN 30 -7.906 -18.138 -18.138 504 1HE2 GLN 30 2HE2 GLN 30 -8.464 -17.250 -17.250 505 2HE2 GLN 30 1HE2 GLN 30 -8.742 -18.415 -18.415 506 H VAL 31 H VAL 31 -3.622 -16.370 -16.370 507 HA VAL 31 HA VAL 31 -2.395 -18.521 -18.521 508 HB VAL 31 HB VAL 31 -1.086 -16.431 -16.431 509 1HG1 VAL 31 2HG1 VAL 31 -0.051 -18.196 -18.196 510 2HG1 VAL 31 1HG1 VAL 31 0.854 -16.854 -16.854 511 3HG1 VAL 31 3HG1 VAL 31 0.432 -18.250 -18.250 512 1HG2 VAL 31 1HG2 VAL 31 -2.647 -15.978 -15.978 513 2HG2 VAL 31 3HG2 VAL 31 -1.388 -14.899 -14.899 514 3HG2 VAL 31 2HG2 VAL 31 -1.019 -16.065 -16.065 515 H ARG 32 H ARG 32 -2.876 -17.755 -17.755 516 HA ARG 32 HA ARG 32 -1.058 -19.596 -19.596 517 1HB ARG 32 2HB ARG 32 -3.479 -18.148 -18.148 518 2HB ARG 32 1HB ARG 32 -2.937 -19.536 -19.536 519 1HG ARG 32 2HG ARG 32 -0.570 -18.422 -18.422 520 2HG ARG 32 1HG ARG 32 -1.500 -16.960 -16.960 521 1HD ARG 32 2HD ARG 32 -2.802 -17.447 -17.447 522 2HD ARG 32 1HD ARG 32 -1.611 -18.696 -18.696 523 HE ARG 32 HE ARG 32 -0.313 -16.221 -16.221 524 1HH1 ARG 32 1HH1 ARG 32 -2.199 -17.864 -17.864 525 2HH1 ARG 32 2HH1 ARG 32 -1.507 -16.960 -16.960 526 1HH2 ARG 32 1HH2 ARG 32 0.563 -15.064 -15.064 527 2HH2 ARG 32 2HH2 ARG 32 0.043 -15.388 -15.388 528 H ALA 33 H ALA 33 -4.440 -19.909 -19.909 529 HA ALA 33 HA ALA 33 -4.809 -22.562 -22.562 530 1HB ALA 33 1HB ALA 33 -6.228 -21.024 -21.024 531 2HB ALA 33 3HB ALA 33 -6.749 -22.596 -22.596 532 3HB ALA 33 2HB ALA 33 -6.741 -21.196 -21.196 533 H LEU 34 H LEU 34 -3.607 -21.196 -21.196 534 HA LEU 34 HA LEU 34 -3.364 -23.857 -23.857 535 1HB LEU 34 2HB LEU 34 -3.084 -21.045 -21.045 536 2HB LEU 34 1HB LEU 34 -2.336 -22.371 -22.371 537 HG LEU 34 HG LEU 34 -4.604 -21.884 -21.884 538 1HD1 LEU 34 1HD1 LEU 34 -3.541 -24.323 -24.323 539 2HD1 LEU 34 3HD1 LEU 34 -5.014 -24.475 -24.475 540 3HD1 LEU 34 2HD1 LEU 34 -5.115 -24.093 -24.093 541 1HD2 LEU 34 2HD2 LEU 34 -5.290 -21.312 -21.312 542 2HD2 LEU 34 1HD2 LEU 34 -6.479 -21.761 -21.761 543 3HD2 LEU 34 3HD2 LEU 34 -5.882 -22.970 -22.970 544 1HN NH2 35 1HT LEU 34 -1.666 -23.130 -23.130 545 2HN NH2 35 2HT LEU 34 -0.063 -23.226 -23.226 Start of MODEL 5 1 1H ACE 2 1HA ACE 2 6.618 25.454 25.454 2 2H ACE 2 2HA ACE 2 5.906 24.623 24.623 3 3H ACE 2 3HA ACE 2 6.802 23.707 23.707 4 H CYS 3 H CYS 3 4.890 26.249 26.249 5 HA CYS 3 HA CYS 3 3.234 26.179 26.179 6 1HB CYS 3 2HB CYS 3 1.037 25.661 25.661 7 2HB CYS 3 1HB CYS 3 2.020 26.652 26.652 8 H GLY 4 H GLY 4 4.941 23.890 23.890 9 1HA GLY 4 2HA GLY 4 4.254 22.375 22.375 10 2HA GLY 4 1HA GLY 4 3.023 21.793 21.793 11 H GLY 5 H GLY 5 3.515 20.139 20.139 12 1HA GLY 5 2HA GLY 5 6.161 19.660 19.660 13 2HA GLY 5 1HA GLY 5 5.727 18.532 18.532 14 H VAL 6 H VAL 6 4.470 19.887 19.887 15 HA VAL 6 HA VAL 6 2.750 17.582 17.582 16 HB VAL 6 HB VAL 6 3.369 19.845 19.845 17 1HG1 VAL 6 3HG1 VAL 6 2.320 17.816 17.816 18 2HG1 VAL 6 2HG1 VAL 6 1.019 17.937 17.937 19 3HG1 VAL 6 1HG1 VAL 6 1.225 19.199 19.199 20 1HG2 VAL 6 1HG2 VAL 6 1.511 19.619 19.619 21 2HG2 VAL 6 3HG2 VAL 6 2.447 21.008 21.008 22 3HG2 VAL 6 2HG2 VAL 6 0.984 20.532 20.532 23 H GLN 7 H GLN 7 5.764 18.906 18.906 24 HA GLN 7 HA GLN 7 6.100 17.135 17.135 25 1HB GLN 7 2HB GLN 7 7.465 19.286 19.286 26 2HB GLN 7 1HB GLN 7 8.501 18.049 18.049 27 1HG GLN 7 2HG GLN 7 7.604 17.619 17.619 28 2HG GLN 7 1HG GLN 7 8.817 18.869 18.869 29 1HE2 GLN 7 2HE2 GLN 7 11.397 16.573 16.573 30 2HE2 GLN 7 1HE2 GLN 7 10.933 18.205 18.205 31 H ALA 8 H ALA 8 6.902 16.881 16.881 32 HA ALA 8 HA ALA 8 8.317 14.378 14.378 33 1HB ALA 8 1HB ALA 8 8.693 16.129 16.129 34 2HB ALA 8 3HB ALA 8 7.239 15.465 15.465 35 3HB ALA 8 2HB ALA 8 8.647 14.435 14.435 36 H GLU 9 H GLU 9 5.136 15.429 15.429 37 HA GLU 9 HA GLU 9 4.204 12.894 12.894 38 1HB GLU 9 2HB GLU 9 2.927 15.494 15.494 39 2HB GLU 9 1HB GLU 9 1.902 14.059 14.059 40 1HG GLU 9 2HG GLU 9 3.819 14.459 14.459 41 2HG GLU 9 1HG GLU 9 2.427 15.542 15.542 42 H GLU 10 H GLU 10 4.020 14.602 14.602 43 HA GLU 10 HA GLU 10 2.412 12.666 12.666 44 1HB GLU 10 2HB GLU 10 3.075 15.141 15.141 45 2HB GLU 10 1HB GLU 10 4.386 14.321 14.321 46 1HG GLU 10 2HG GLU 10 2.786 12.934 12.934 47 2HG GLU 10 1HG GLU 10 1.447 13.642 13.642 48 H GLN 11 H GLN 11 5.877 13.078 13.078 49 HA GLN 11 HA GLN 11 6.773 11.182 11.182 50 1HB GLN 11 2HB GLN 11 8.110 12.911 12.911 51 2HB GLN 11 1HB GLN 11 8.198 11.588 11.588 52 1HG GLN 11 2HG GLN 11 10.098 11.150 11.150 53 2HG GLN 11 1HG GLN 11 8.911 10.196 10.196 54 1HE2 GLN 11 2HE2 GLN 11 10.584 13.474 13.474 55 2HE2 GLN 11 1HE2 GLN 11 10.932 13.074 13.074 56 H LYS 12 H LYS 12 5.549 10.868 10.868 57 HA LYS 12 HA LYS 12 6.348 8.126 8.126 58 1HB LYS 12 2HB LYS 12 5.843 9.781 9.781 59 2HB LYS 12 1HB LYS 12 4.136 9.530 9.530 60 1HG LYS 12 2HG LYS 12 4.393 7.112 7.112 61 2HG LYS 12 1HG LYS 12 6.107 7.343 7.343 62 1HD LYS 12 2HD LYS 12 4.178 9.001 9.001 63 2HD LYS 12 1HD LYS 12 4.256 7.283 7.283 64 1HE LYS 12 2HE LYS 12 6.782 8.900 8.900 65 2HE LYS 12 1HE LYS 12 5.866 8.915 8.915 66 1HZ LYS 12 2HZ LYS 12 6.003 6.497 6.497 67 2HZ LYS 12 1HZ LYS 12 6.918 6.503 6.503 68 3HZ LYS 12 3HZ LYS 12 7.550 7.198 7.198 69 H LEU 13 H LEU 13 3.344 9.794 9.794 70 HA LEU 13 HA LEU 13 1.687 7.515 7.515 71 1HB LEU 13 2HB LEU 13 1.582 10.261 10.261 72 2HB LEU 13 1HB LEU 13 0.438 9.031 9.031 73 HG LEU 13 HG LEU 13 0.875 9.552 9.552 74 1HD1 LEU 13 3HD1 LEU 13 -0.908 11.040 11.040 75 2HD1 LEU 13 2HD1 LEU 13 -1.228 10.993 10.993 76 3HD1 LEU 13 1HD1 LEU 13 0.264 11.716 11.716 77 1HD2 LEU 13 1HD2 LEU 13 -1.396 8.426 8.426 78 2HD2 LEU 13 3HD2 LEU 13 -0.329 7.518 7.518 79 3HD2 LEU 13 2HD2 LEU 13 -1.474 8.678 8.678 80 H ILE 14 H ILE 14 3.584 9.194 9.194 81 HA ILE 14 HA ILE 14 2.862 7.477 7.477 82 HB ILE 14 HB ILE 14 5.396 9.110 9.110 83 1HG1 ILE 14 2HG1 ILE 14 2.890 9.897 9.897 84 2HG1 ILE 14 1HG1 ILE 14 3.107 10.290 10.290 85 1HG2 ILE 14 1HG2 ILE 14 4.043 7.777 7.777 86 2HG2 ILE 14 3HG2 ILE 14 5.163 9.122 9.122 87 3HG2 ILE 14 2HG2 ILE 14 5.719 7.622 7.622 88 1HD1 ILE 14 1HD1 ILE 14 5.273 11.401 11.401 89 2HD1 ILE 14 3HD1 ILE 14 4.921 11.110 11.110 90 3HD1 ILE 14 2HD1 ILE 14 3.878 12.171 12.171 91 H SER 15 H SER 15 5.800 7.601 7.601 92 HA SER 15 HA SER 15 7.058 5.337 5.337 93 1HB SER 15 2HB SER 15 8.470 5.364 5.364 94 2HB SER 15 1HB SER 15 8.095 7.042 7.042 95 HG SER 15 HG SER 15 7.757 5.924 5.924 96 H GLU 16 H GLU 16 4.540 5.659 5.659 97 HA GLU 16 HA GLU 16 4.703 2.965 2.965 98 1HB GLU 16 2HB GLU 16 2.775 5.230 5.230 99 2HB GLU 16 1HB GLU 16 2.229 3.603 3.603 100 1HG GLU 16 2HG GLU 16 4.856 4.620 4.620 101 2HG GLU 16 1HG GLU 16 3.349 5.063 5.063 102 H GLU 17 H GLU 17 2.866 4.629 4.629 103 HA GLU 17 HA GLU 17 1.138 2.421 2.421 104 1HB GLU 17 2HB GLU 17 0.648 4.826 4.826 105 2HB GLU 17 1HB GLU 17 1.876 4.712 4.712 106 1HG GLU 17 2HG GLU 17 -0.192 2.569 2.569 107 2HG GLU 17 1HG GLU 17 -0.714 4.167 4.167 108 H ASP 18 H ASP 18 4.153 3.678 3.678 109 HA ASP 18 HA ASP 18 4.327 1.914 1.914 110 1HB ASP 18 2HB ASP 18 5.761 4.022 4.022 111 2HB ASP 18 1HB ASP 18 6.782 2.850 2.850 112 H LEU 19 H LEU 19 5.486 1.663 1.663 113 HA LEU 19 HA LEU 19 6.904 -0.764 -0.764 114 1HB LEU 19 2HB LEU 19 6.936 0.859 0.859 115 2HB LEU 19 1HB LEU 19 5.453 0.064 0.064 116 HG LEU 19 HG LEU 19 6.908 -2.129 -2.129 117 1HD1 LEU 19 1HD1 LEU 19 8.801 -0.369 -0.369 118 2HD1 LEU 19 3HD1 LEU 19 9.074 -0.370 -0.370 119 3HD1 LEU 19 2HD1 LEU 19 9.199 -1.873 -1.873 120 1HD2 LEU 19 1HD2 LEU 19 6.626 -0.318 -0.318 121 2HD2 LEU 19 3HD2 LEU 19 6.117 -1.995 -1.995 122 3HD2 LEU 19 2HD2 LEU 19 7.809 -1.620 -1.620 123 H LEU 20 H LEU 20 3.515 -0.032 -0.032 124 HA LEU 20 HA LEU 20 2.688 -2.666 -2.666 125 1HB LEU 20 2HB LEU 20 1.323 -0.160 -0.160 126 2HB LEU 20 1HB LEU 20 0.429 -1.675 -1.675 127 HG LEU 20 HG LEU 20 1.907 -1.000 -1.000 128 1HD1 LEU 20 3HD1 LEU 20 -0.882 -0.081 -0.081 129 2HD1 LEU 20 2HD1 LEU 20 -0.183 0.035 0.035 130 3HD1 LEU 20 1HD1 LEU 20 0.511 0.963 0.963 131 1HD2 LEU 20 3HD2 LEU 20 -0.574 -2.613 -2.613 132 2HD2 LEU 20 2HD2 LEU 20 1.013 -3.263 -3.263 133 3HD2 LEU 20 1HD2 LEU 20 0.066 -2.395 -2.395 134 H ARG 21 H ARG 21 3.103 -0.948 -0.948 135 HA ARG 21 HA ARG 21 1.763 -2.767 -2.767 136 1HB ARG 21 2HB ARG 21 4.149 -1.010 -1.010 137 2HB ARG 21 1HB ARG 21 3.085 -1.769 -1.769 138 1HG ARG 21 2HG ARG 21 1.197 -0.537 -0.537 139 2HG ARG 21 1HG ARG 21 2.534 0.522 0.522 140 1HD ARG 21 2HD ARG 21 2.090 -0.200 -0.200 141 2HD ARG 21 1HD ARG 21 1.144 1.085 1.085 142 HE ARG 21 HE ARG 21 3.853 1.554 1.554 143 1HH1 ARG 21 1HH1 ARG 21 1.711 1.474 1.474 144 2HH1 ARG 21 2HH1 ARG 21 2.633 2.635 2.635 145 1HH2 ARG 21 1HH2 ARG 21 5.026 3.066 3.066 146 2HH2 ARG 21 2HH2 ARG 21 4.494 3.530 3.530 147 H LYS 22 H LYS 22 5.121 -2.592 -2.592 148 HA LYS 22 HA LYS 22 5.952 -4.899 -4.899 149 1HB LYS 22 2HB LYS 22 7.362 -2.884 -2.884 150 2HB LYS 22 1HB LYS 22 7.487 -3.977 -3.977 151 1HG LYS 22 2HG LYS 22 8.242 -5.776 -5.776 152 2HG LYS 22 1HG LYS 22 8.307 -4.543 -4.543 153 1HD LYS 22 2HD LYS 22 9.768 -4.225 -4.225 154 2HD LYS 22 1HD LYS 22 10.504 -5.025 -5.025 155 1HE LYS 22 2HE LYS 22 9.225 -2.350 -2.350 156 2HE LYS 22 1HE LYS 22 10.804 -2.415 -2.415 157 1HZ LYS 22 2HZ LYS 22 11.418 -3.949 -3.949 158 2HZ LYS 22 1HZ LYS 22 10.050 -3.298 -3.298 159 3HZ LYS 22 3HZ LYS 22 11.320 -2.279 -2.279 160 H ARG 23 H ARG 23 4.784 -4.260 -4.260 161 HA ARG 23 HA ARG 23 5.513 -6.698 -6.698 162 1HB ARG 23 2HB ARG 23 4.461 -4.500 -4.500 163 2HB ARG 23 1HB ARG 23 2.940 -5.345 -5.345 164 1HG ARG 23 2HG ARG 23 5.115 -6.906 -6.906 165 2HG ARG 23 1HG ARG 23 4.332 -5.659 -5.659 166 1HD ARG 23 2HD ARG 23 2.111 -6.649 -6.649 167 2HD ARG 23 1HD ARG 23 3.003 -7.983 -7.983 168 HE ARG 23 HE ARG 23 3.303 -8.841 -8.841 169 1HH1 ARG 23 1HH1 ARG 23 2.548 -5.432 -5.432 170 2HH1 ARG 23 2HH1 ARG 23 2.469 -5.454 -5.454 171 1HH2 ARG 23 1HH2 ARG 23 3.191 -8.826 -8.826 172 2HH2 ARG 23 2HH2 ARG 23 2.830 -7.358 -7.358 173 H ARG 24 H ARG 24 2.421 -5.711 -5.711 174 HA ARG 24 HA ARG 24 1.124 -8.194 -8.194 175 1HB ARG 24 2HB ARG 24 -0.387 -7.382 -7.382 176 2HB ARG 24 1HB ARG 24 -0.110 -6.156 -6.156 177 1HG ARG 24 2HG ARG 24 1.694 -5.188 -5.188 178 2HG ARG 24 1HG ARG 24 1.197 -6.319 -6.319 179 1HD ARG 24 2HD ARG 24 -0.840 -4.543 -4.543 180 2HD ARG 24 1HD ARG 24 0.179 -3.908 -3.908 181 HE ARG 24 HE ARG 24 -2.027 -5.711 -5.711 182 1HH1 ARG 24 1HH1 ARG 24 1.108 -4.859 -4.859 183 2HH1 ARG 24 2HH1 ARG 24 0.742 -5.461 -5.461 184 1HH2 ARG 24 1HH2 ARG 24 -2.465 -6.482 -6.482 185 2HH2 ARG 24 2HH2 ARG 24 -1.263 -6.373 -6.373 186 H GLU 25 H GLU 25 3.180 -6.884 -6.884 187 HA GLU 25 HA GLU 25 2.808 -8.950 -8.950 188 1HB GLU 25 2HB GLU 25 4.906 -6.875 -6.875 189 2HB GLU 25 1HB GLU 25 5.269 -8.197 -8.197 190 1HG GLU 25 2HG GLU 25 2.873 -7.615 -7.615 191 2HG GLU 25 1HG GLU 25 3.196 -6.045 -6.045 192 H GLN 26 H GLN 26 4.951 -8.615 -8.615 193 HA GLN 26 HA GLN 26 6.554 -10.912 -10.912 194 1HB GLN 26 2HB GLN 26 6.887 -8.870 -8.870 195 2HB GLN 26 1HB GLN 26 6.169 -10.028 -10.028 196 1HG GLN 26 2HG GLN 26 7.908 -11.578 -11.578 197 2HG GLN 26 1HG GLN 26 8.413 -10.873 -10.873 198 1HE2 GLN 26 2HE2 GLN 26 9.683 -9.171 -9.171 199 2HE2 GLN 26 1HE2 GLN 26 8.379 -10.258 -10.258 200 H LEU 27 H LEU 27 3.553 -10.344 -10.344 201 HA LEU 27 HA LEU 27 3.383 -12.791 -12.791 202 1HB LEU 27 2HB LEU 27 1.201 -10.991 -10.991 203 2HB LEU 27 1HB LEU 27 0.918 -12.354 -12.354 204 HG LEU 27 HG LEU 27 2.851 -10.129 -10.129 205 1HD1 LEU 27 1HD1 LEU 27 0.269 -9.570 -9.570 206 2HD1 LEU 27 3HD1 LEU 27 0.133 -10.281 -10.281 207 3HD1 LEU 27 2HD1 LEU 27 1.171 -8.879 -8.879 208 1HD2 LEU 27 2HD2 LEU 27 1.584 -12.450 -12.450 209 2HD2 LEU 27 1HD2 LEU 27 3.280 -11.966 -11.966 210 3HD2 LEU 27 3HD2 LEU 27 2.121 -11.036 -11.036 211 H LYS 28 H LYS 28 2.287 -11.832 -11.832 212 HA LYS 28 HA LYS 28 1.020 -14.283 -14.283 213 1HB LYS 28 2HB LYS 28 1.997 -11.915 -11.915 214 2HB LYS 28 1HB LYS 28 1.675 -13.400 -13.400 215 1HG LYS 28 2HG LYS 28 -0.598 -13.491 -13.491 216 2HG LYS 28 1HG LYS 28 -0.287 -12.050 -12.050 217 1HD LYS 28 2HD LYS 28 -1.445 -11.292 -11.292 218 2HD LYS 28 1HD LYS 28 0.246 -10.849 -10.849 219 1HE LYS 28 2HE LYS 28 -0.558 -11.843 -11.843 220 2HE LYS 28 1HE LYS 28 0.555 -12.980 -12.980 221 1HZ LYS 28 3HZ LYS 28 -2.322 -13.136 -13.136 222 2HZ LYS 28 2HZ LYS 28 -1.722 -13.807 -13.807 223 3HZ LYS 28 1HZ LYS 28 -1.148 -14.358 -14.358 224 H HIS 29 H HIS 29 4.328 -13.132 -13.132 225 HA HIS 29 HA HIS 29 5.299 -15.274 -15.274 226 1HB HIS 29 2HB HIS 29 6.774 -13.422 -13.422 227 2HB HIS 29 1HB HIS 29 7.539 -14.504 -14.504 228 HD1 HIS 29 HD1 HIS 29 5.416 -14.006 -14.006 229 HD2 HIS 29 HD2 HIS 29 7.427 -11.031 -11.031 230 HE1 HIS 29 HE1 HIS 29 5.395 -11.943 -11.943 231 H LYS 30 H LYS 30 4.888 -14.766 -14.766 232 HA LYS 30 HA LYS 30 6.491 -16.887 -16.887 233 1HB LYS 30 2HB LYS 30 4.209 -15.306 -15.306 234 2HB LYS 30 1HB LYS 30 4.654 -16.805 -16.805 235 1HG LYS 30 2HG LYS 30 6.975 -16.022 -16.022 236 2HG LYS 30 1HG LYS 30 6.561 -14.535 -14.535 237 1HD LYS 30 2HD LYS 30 6.478 -13.960 -13.960 238 2HD LYS 30 1HD LYS 30 4.793 -14.169 -14.169 239 1HE LYS 30 2HE LYS 30 5.250 -16.680 -16.680 240 2HE LYS 30 1HE LYS 30 6.508 -15.925 -15.925 241 1HZ LYS 30 1HZ LYS 30 3.701 -14.980 -14.980 242 2HZ LYS 30 3HZ LYS 30 4.267 -16.148 -16.148 243 3HZ LYS 30 2HZ LYS 30 4.931 -14.585 -14.585 244 H LEU 31 H LEU 31 2.987 -16.750 -16.750 245 HA LEU 31 HA LEU 31 2.462 -19.466 -19.466 246 1HB LEU 31 2HB LEU 31 0.884 -17.339 -17.339 247 2HB LEU 31 1HB LEU 31 0.830 -18.145 -18.145 248 HG LEU 31 HG LEU 31 -1.003 -18.934 -18.934 249 1HD1 LEU 31 3HD1 LEU 31 0.513 -20.499 -20.499 250 2HD1 LEU 31 2HD1 LEU 31 0.907 -21.238 -21.238 251 3HD1 LEU 31 1HD1 LEU 31 -0.768 -21.178 -21.178 252 1HD2 LEU 31 3HD2 LEU 31 0.669 -18.570 -18.570 253 2HD2 LEU 31 2HD2 LEU 31 -0.751 -19.613 -19.613 254 3HD2 LEU 31 1HD2 LEU 31 0.841 -20.313 -20.313 255 H GLU 32 H GLU 32 3.361 -17.781 -17.781 256 HA GLU 32 HA GLU 32 3.086 -20.060 -20.060 257 1HB GLU 32 2HB GLU 32 4.395 -17.369 -17.369 258 2HB GLU 32 1HB GLU 32 4.672 -18.614 -18.614 259 1HG GLU 32 2HG GLU 32 2.295 -18.804 -18.804 260 2HG GLU 32 1HG GLU 32 1.923 -17.714 -17.714 261 H GLN 33 H GLN 33 5.671 -18.720 -18.720 262 HA GLN 33 HA GLN 33 7.551 -20.743 -20.743 263 1HB GLN 33 2HB GLN 33 8.139 -18.227 -18.227 264 2HB GLN 33 1HB GLN 33 8.250 -18.626 -18.626 265 1HG GLN 33 2HG GLN 33 9.825 -20.497 -20.497 266 2HG GLN 33 1HG GLN 33 9.824 -19.872 -19.872 267 1HE2 GLN 33 2HE2 GLN 33 11.835 -17.844 -17.844 268 2HE2 GLN 33 1HE2 GLN 33 10.770 -19.099 -19.099 269 H LEU 34 H LEU 34 5.291 -21.452 -21.452 270 HA LEU 34 HA LEU 34 4.834 -22.802 -22.802 271 1HB LEU 34 2HB LEU 34 7.742 -23.272 -23.272 272 2HB LEU 34 1HB LEU 34 7.062 -23.856 -23.856 273 HG LEU 34 HG LEU 34 6.968 -25.592 -25.592 274 1HD1 LEU 34 1HD1 LEU 34 5.096 -25.126 -25.126 275 2HD1 LEU 34 3HD1 LEU 34 4.127 -24.708 -24.708 276 3HD1 LEU 34 2HD1 LEU 34 4.824 -26.322 -26.322 277 1HD2 LEU 34 1HD2 LEU 34 6.525 -23.603 -23.603 278 2HD2 LEU 34 3HD2 LEU 34 6.034 -25.267 -25.267 279 3HD2 LEU 34 2HD2 LEU 34 4.854 -24.098 -24.098 280 1HN NH2 35 1HT LEU 34 5.066 -22.890 -22.890 281 2HN NH2 35 2HT LEU 34 5.674 -21.523 -21.523 282 1H ACE 2 1HA ACE 2 -2.195 28.901 28.901 283 2H ACE 2 2HA ACE 2 -2.040 28.212 28.212 284 3H ACE 2 3HA ACE 2 -3.061 27.422 27.422 285 H CYS 3 H CYS 3 -1.616 25.578 25.578 286 HA CYS 3 HA CYS 3 0.976 25.593 25.593 287 1HB CYS 3 2HB CYS 3 -0.071 23.733 23.733 288 2HB CYS 3 1HB CYS 3 1.506 23.598 23.598 289 H GLY 4 H GLY 4 -1.573 25.311 25.311 290 1HA GLY 4 2HA GLY 4 -2.273 24.083 24.083 291 2HA GLY 4 1HA GLY 4 -0.978 22.933 22.933 292 H GLY 5 H GLY 5 -2.771 21.418 21.418 293 1HA GLY 5 2HA GLY 5 -4.806 20.983 20.983 294 2HA GLY 5 1HA GLY 5 -4.653 20.109 20.109 295 H MET 6 H MET 6 -2.770 20.639 20.639 296 HA MET 6 HA MET 6 -1.287 18.246 18.246 297 1HB MET 6 2HB MET 6 -0.871 18.593 18.593 298 2HB MET 6 1HB MET 6 -0.581 20.046 20.046 299 1HG MET 6 2HG MET 6 -2.721 20.974 20.974 300 2HG MET 6 1HG MET 6 -3.188 19.471 19.471 301 1HE MET 6 1HE MET 6 -3.833 21.501 21.501 302 2HE MET 6 3HE MET 6 -3.058 21.650 21.650 303 3HE MET 6 2HE MET 6 -2.674 22.793 22.793 304 H ARG 7 H ARG 7 -4.479 18.962 18.962 305 HA ARG 7 HA ARG 7 -4.773 16.409 16.409 306 1HB ARG 7 2HB ARG 7 -5.964 18.619 18.619 307 2HB ARG 7 1HB ARG 7 -7.039 18.250 18.250 308 1HG ARG 7 2HG ARG 7 -8.201 17.124 17.124 309 2HG ARG 7 1HG ARG 7 -7.044 15.849 15.849 310 1HD ARG 7 2HD ARG 7 -6.276 17.918 17.918 311 2HD ARG 7 1HD ARG 7 -7.405 16.655 16.655 312 HE ARG 7 HE ARG 7 -5.190 15.462 15.462 313 1HH1 ARG 7 1HH1 ARG 7 -6.001 17.150 17.150 314 2HH1 ARG 7 2HH1 ARG 7 -4.764 16.364 16.364 315 1HH2 ARG 7 1HH2 ARG 7 -3.593 14.461 14.461 316 2HH2 ARG 7 2HH2 ARG 7 -3.413 14.855 14.855 317 H ARG 8 H ARG 8 -5.630 17.850 17.850 318 HA ARG 8 HA ARG 8 -7.434 15.858 15.858 319 1HB ARG 8 2HB ARG 8 -5.789 17.972 17.972 320 2HB ARG 8 1HB ARG 8 -6.484 16.700 16.700 321 1HG ARG 8 2HG ARG 8 -8.706 17.195 17.195 322 2HG ARG 8 1HG ARG 8 -7.933 18.662 18.662 323 1HD ARG 8 2HD ARG 8 -7.372 19.249 19.249 324 2HD ARG 8 1HD ARG 8 -8.346 17.875 17.875 325 HE ARG 8 HE ARG 8 -9.962 19.411 19.411 326 1HH1 ARG 8 1HH1 ARG 8 -8.277 19.806 19.806 327 2HH1 ARG 8 2HH1 ARG 8 -9.416 20.956 20.956 328 1HH2 ARG 8 1HH2 ARG 8 -11.424 20.913 20.913 329 2HH2 ARG 8 2HH2 ARG 8 -11.183 21.578 21.578 330 H LYS 9 H LYS 9 -3.979 16.336 16.336 331 HA LYS 9 HA LYS 9 -3.656 13.915 13.915 332 1HB LYS 9 2HB LYS 9 -1.796 15.867 15.867 333 2HB LYS 9 1HB LYS 9 -1.164 14.299 14.299 334 1HG LYS 9 2HG LYS 9 -2.548 14.913 14.913 335 2HG LYS 9 1HG LYS 9 -2.203 16.549 16.549 336 1HD LYS 9 2HD LYS 9 0.225 15.849 15.849 337 2HD LYS 9 1HD LYS 9 -0.207 14.356 14.356 338 1HE LYS 9 2HE LYS 9 -1.309 16.113 16.113 339 2HE LYS 9 1HE LYS 9 -0.029 17.138 17.138 340 1HZ LYS 9 1HZ LYS 9 1.436 15.076 15.076 341 2HZ LYS 9 3HZ LYS 9 0.197 14.609 14.609 342 3HZ LYS 9 2HZ LYS 9 1.016 16.078 16.078 343 H ASN 10 H ASN 10 -3.273 14.752 14.752 344 HA ASN 10 HA ASN 10 -2.144 12.273 12.273 345 1HB ASN 10 2HB ASN 10 -3.527 14.529 14.529 346 2HB ASN 10 1HB ASN 10 -3.159 13.033 13.033 347 1HD2 ASN 10 2HD2 ASN 10 -0.240 15.457 15.457 348 2HD2 ASN 10 1HD2 ASN 10 -1.896 15.655 15.655 349 H ASP 11 H ASP 11 -5.425 13.427 13.427 350 HA ASP 11 HA ASP 11 -6.749 11.305 11.305 351 1HB ASP 11 2HB ASP 11 -7.763 13.533 13.533 352 2HB ASP 11 1HB ASP 11 -7.867 12.864 12.864 353 H THR 12 H THR 12 -5.849 11.836 11.836 354 HA THR 12 HA THR 12 -7.030 9.490 9.490 355 HB THR 12 HB THR 12 -5.296 9.793 9.793 356 HG1 THR 12 HG1 THR 12 -3.777 11.195 11.195 357 1HG2 THR 12 3HG2 THR 12 -7.654 10.934 10.934 358 2HG2 THR 12 2HG2 THR 12 -6.687 12.392 12.392 359 3HG2 THR 12 1HG2 THR 12 -6.570 11.480 11.480 360 H HIS 13 H HIS 13 -3.889 10.138 10.138 361 HA HIS 13 HA HIS 13 -2.651 7.676 7.676 362 1HB HIS 13 2HB HIS 13 -2.189 9.709 9.709 363 2HB HIS 13 1HB HIS 13 -1.251 8.217 8.217 364 HD1 HIS 13 HD1 HIS 13 -0.368 7.794 7.794 365 HD2 HIS 13 HD2 HIS 13 -0.897 11.694 11.694 366 HE1 HIS 13 HE1 HIS 13 0.991 9.283 9.283 367 H GLN 14 H GLN 14 -4.818 8.668 8.668 368 HA GLN 14 HA GLN 14 -4.461 6.407 6.407 369 1HB GLN 14 2HB GLN 14 -5.645 8.681 8.681 370 2HB GLN 14 1HB GLN 14 -7.067 7.885 7.885 371 1HG GLN 14 2HG GLN 14 -6.335 5.930 5.930 372 2HG GLN 14 1HG GLN 14 -5.551 7.253 7.253 373 1HE2 GLN 14 2HE2 GLN 14 -9.257 6.790 6.790 374 2HE2 GLN 14 1HE2 GLN 14 -8.060 5.619 5.619 375 H GLN 15 H GLN 15 -6.749 7.148 7.148 376 HA GLN 15 HA GLN 15 -8.343 4.834 4.834 377 1HB GLN 15 2HB GLN 15 -7.697 6.506 6.506 378 2HB GLN 15 1HB GLN 15 -8.958 5.274 5.274 379 1HG GLN 15 2HG GLN 15 -9.940 6.528 6.528 380 2HG GLN 15 1HG GLN 15 -8.799 7.826 7.826 381 1HE2 GLN 15 2HE2 GLN 15 -12.113 8.263 8.263 382 2HE2 GLN 15 1HE2 GLN 15 -11.798 7.858 7.858 383 H ASP 16 H ASP 16 -5.607 5.507 5.507 384 HA ASP 16 HA ASP 16 -5.483 2.945 2.945 385 1HB ASP 16 2HB ASP 16 -4.280 5.106 5.106 386 2HB ASP 16 1HB ASP 16 -3.054 4.667 4.667 387 H ILE 17 H ILE 17 -3.870 4.320 4.320 388 HA ILE 17 HA ILE 17 -2.219 2.114 2.114 389 HB ILE 17 HB ILE 17 -3.327 4.418 4.418 390 1HG1 ILE 17 2HG1 ILE 17 -0.492 3.515 3.515 391 2HG1 ILE 17 1HG1 ILE 17 -1.388 4.651 4.651 392 1HG2 ILE 17 1HG2 ILE 17 -1.991 1.951 1.951 393 2HG2 ILE 17 3HG2 ILE 17 -1.646 3.516 3.516 394 3HG2 ILE 17 2HG2 ILE 17 -3.300 2.905 2.905 395 1HD1 ILE 17 1HD1 ILE 17 -1.754 6.023 6.023 396 2HD1 ILE 17 3HD1 ILE 17 -0.519 5.004 5.004 397 3HD1 ILE 17 2HD1 ILE 17 -0.115 6.011 6.011 398 H ASP 18 H ASP 18 -5.019 3.098 3.098 399 HA ASP 18 HA ASP 18 -5.423 0.819 0.819 400 1HB ASP 18 2HB ASP 18 -7.186 3.026 3.026 401 2HB ASP 18 1HB ASP 18 -8.008 1.568 1.568 402 H ASP 19 H ASP 19 -6.282 1.359 1.359 403 HA ASP 19 HA ASP 19 -8.005 -0.926 -0.926 404 1HB ASP 19 2HB ASP 19 -8.043 1.055 1.055 405 2HB ASP 19 1HB ASP 19 -6.501 0.501 0.501 406 H LEU 20 H LEU 20 -4.590 -0.260 -0.260 407 HA LEU 20 HA LEU 20 -3.966 -2.770 -2.770 408 1HB LEU 20 2HB LEU 20 -2.278 -0.679 -0.679 409 2HB LEU 20 1HB LEU 20 -1.593 -2.152 -2.152 410 HG LEU 20 HG LEU 20 -3.374 -0.342 -0.342 411 1HD1 LEU 20 2HD1 LEU 20 -1.172 0.700 0.700 412 2HD1 LEU 20 1HD1 LEU 20 -0.394 -0.209 -0.209 413 3HD1 LEU 20 3HD1 LEU 20 -1.601 1.016 1.016 414 1HD2 LEU 20 2HD2 LEU 20 -1.442 -2.592 -2.592 415 2HD2 LEU 20 1HD2 LEU 20 -3.090 -2.393 -2.393 416 3HD2 LEU 20 3HD2 LEU 20 -1.785 -1.421 -1.421 417 H LYS 21 H LYS 21 -3.953 -1.549 -1.549 418 HA LYS 21 HA LYS 21 -2.701 -3.815 -3.815 419 1HB LYS 21 2HB LYS 21 -4.355 -1.536 -1.536 420 2HB LYS 21 1HB LYS 21 -3.973 -2.898 -2.898 421 1HG LYS 21 2HG LYS 21 -1.723 -1.742 -1.742 422 2HG LYS 21 1HG LYS 21 -2.342 -0.774 -0.774 423 1HD LYS 21 2HD LYS 21 -2.117 -2.812 -2.812 424 2HD LYS 21 1HD LYS 21 -1.292 -3.612 -3.612 425 1HE LYS 21 2HE LYS 21 0.279 -1.571 -1.571 426 2HE LYS 21 1HE LYS 21 -0.402 -1.184 -1.184 427 1HZ LYS 21 3HZ LYS 21 0.160 -3.592 -3.592 428 2HZ LYS 21 2HZ LYS 21 1.157 -3.559 -3.559 429 3HZ LYS 21 1HZ LYS 21 1.443 -2.486 -2.486 430 H ARG 22 H ARG 22 -6.052 -2.947 -2.947 431 HA ARG 22 HA ARG 22 -7.312 -5.008 -5.008 432 1HB ARG 22 2HB ARG 22 -8.102 -3.322 -3.322 433 2HB ARG 22 1HB ARG 22 -9.111 -4.684 -4.684 434 1HG ARG 22 2HG ARG 22 -8.724 -3.583 -3.583 435 2HG ARG 22 1HG ARG 22 -8.585 -2.132 -2.132 436 1HD ARG 22 2HD ARG 22 -10.751 -2.799 -2.799 437 2HD ARG 22 1HD ARG 22 -10.908 -4.070 -4.070 438 HE ARG 22 HE ARG 22 -11.431 -1.275 -1.275 439 1HH1 ARG 22 1HH1 ARG 22 -10.297 -4.180 -4.180 440 2HH1 ARG 22 2HH1 ARG 22 -10.774 -3.639 -3.639 441 1HH2 ARG 22 1HH2 ARG 22 -12.036 -0.609 -0.609 442 2HH2 ARG 22 2HH2 ARG 22 -11.749 -1.634 -1.634 443 H GLN 23 H GLN 23 -5.905 -4.901 -4.901 444 HA GLN 23 HA GLN 23 -6.880 -7.481 -7.481 445 1HB GLN 23 2HB GLN 23 -4.983 -5.466 -5.466 446 2HB GLN 23 1HB GLN 23 -4.821 -7.130 -7.130 447 1HG GLN 23 2HG GLN 23 -7.502 -6.869 -6.869 448 2HG GLN 23 1HG GLN 23 -7.031 -5.190 -5.190 449 1HE2 GLN 23 2HE2 GLN 23 -5.599 -7.973 -7.973 450 2HE2 GLN 23 1HE2 GLN 23 -5.779 -8.419 -8.419 451 H ASN 24 H ASN 24 -3.715 -6.251 -6.251 452 HA ASN 24 HA ASN 24 -2.354 -8.717 -8.717 453 1HB ASN 24 2HB ASN 24 -1.920 -6.147 -6.147 454 2HB ASN 24 1HB ASN 24 -0.902 -7.552 -7.552 455 1HD2 ASN 24 2HD2 ASN 24 0.508 -5.450 -5.450 456 2HD2 ASN 24 1HD2 ASN 24 -0.020 -5.039 -5.039 457 H ALA 25 H ALA 25 -4.441 -7.236 -7.236 458 HA ALA 25 HA ALA 25 -3.799 -8.971 -8.971 459 1HB ALA 25 2HB ALA 25 -6.129 -7.172 -7.172 460 2HB ALA 25 1HB ALA 25 -6.160 -8.243 -8.243 461 3HB ALA 25 3HB ALA 25 -4.909 -7.010 -7.010 462 H LEU 26 H LEU 26 -6.081 -9.126 -9.126 463 HA LEU 26 HA LEU 26 -7.418 -11.484 -11.484 464 1HB LEU 26 2HB LEU 26 -8.206 -9.571 -9.571 465 2HB LEU 26 1HB LEU 26 -7.630 -10.782 -10.782 466 HG LEU 26 HG LEU 26 -10.020 -11.112 -11.112 467 1HD1 LEU 26 1HD1 LEU 26 -8.179 -13.060 -13.060 468 2HD1 LEU 26 3HD1 LEU 26 -8.795 -13.357 -13.357 469 3HD1 LEU 26 2HD1 LEU 26 -9.891 -13.403 -13.403 470 1HD2 LEU 26 2HD2 LEU 26 -9.639 -10.146 -10.146 471 2HD2 LEU 26 1HD2 LEU 26 -10.929 -11.310 -11.310 472 3HD2 LEU 26 3HD2 LEU 26 -9.407 -11.845 -11.845 473 H LEU 27 H LEU 27 -4.960 -10.727 -10.727 474 HA LEU 27 HA LEU 27 -4.746 -13.312 -13.312 475 1HB LEU 27 2HB LEU 27 -2.630 -11.160 -11.160 476 2HB LEU 27 1HB LEU 27 -2.546 -12.561 -12.561 477 HG LEU 27 HG LEU 27 -4.960 -10.800 -10.800 478 1HD1 LEU 27 3HD1 LEU 27 -2.193 -10.134 -10.134 479 2HD1 LEU 27 2HD1 LEU 27 -3.642 -9.498 -9.498 480 3HD1 LEU 27 1HD1 LEU 27 -3.301 -9.104 -9.104 481 1HD2 LEU 27 1HD2 LEU 27 -4.328 -13.043 -13.043 482 2HD2 LEU 27 3HD2 LEU 27 -5.169 -11.732 -11.732 483 3HD2 LEU 27 2HD2 LEU 27 -3.426 -11.927 -11.927 484 H GLU 28 H GLU 28 -2.806 -11.699 -11.699 485 HA GLU 28 HA GLU 28 -1.093 -13.836 -13.836 486 1HB GLU 28 2HB GLU 28 -0.825 -11.484 -11.484 487 2HB GLU 28 1HB GLU 28 -2.139 -11.778 -11.778 488 1HG GLU 28 2HG GLU 28 -0.421 -12.395 -12.395 489 2HG GLU 28 1HG GLU 28 -0.590 -13.932 -13.932 490 H GLN 29 H GLN 29 -4.238 -12.962 -12.962 491 HA GLN 29 HA GLN 29 -4.395 -14.900 -14.900 492 1HB GLN 29 2HB GLN 29 -6.031 -12.945 -12.945 493 2HB GLN 29 1HB GLN 29 -6.842 -14.218 -14.218 494 1HG GLN 29 2HG GLN 29 -7.342 -15.459 -15.459 495 2HG GLN 29 1HG GLN 29 -6.068 -14.688 -14.688 496 1HE2 GLN 29 2HE2 GLN 29 -8.602 -12.665 -12.665 497 2HE2 GLN 29 1HE2 GLN 29 -7.416 -13.845 -13.845 498 H GLN 30 H GLN 30 -4.902 -15.162 -15.162 499 HA GLN 30 HA GLN 30 -5.960 -17.874 -17.874 500 1HB GLN 30 2HB GLN 30 -6.478 -15.980 -15.980 501 2HB GLN 30 1HB GLN 30 -5.099 -16.731 -16.731 502 1HG GLN 30 2HG GLN 30 -6.175 -18.796 -18.796 503 2HG GLN 30 1HG GLN 30 -7.298 -18.456 -18.456 504 1HE2 GLN 30 2HE2 GLN 30 -8.856 -17.963 -17.963 505 2HE2 GLN 30 1HE2 GLN 30 -7.838 -19.195 -19.195 506 H VAL 31 H VAL 31 -2.986 -16.202 -16.202 507 HA VAL 31 HA VAL 31 -1.601 -18.462 -18.462 508 HB VAL 31 HB VAL 31 -0.462 -15.957 -15.957 509 1HG1 VAL 31 2HG1 VAL 31 0.687 -18.287 -18.287 510 2HG1 VAL 31 1HG1 VAL 31 1.298 -16.703 -16.703 511 3HG1 VAL 31 3HG1 VAL 31 1.427 -17.229 -17.229 512 1HG2 VAL 31 1HG2 VAL 31 -2.097 -16.117 -16.117 513 2HG2 VAL 31 3HG2 VAL 31 -0.948 -14.823 -14.823 514 3HG2 VAL 31 2HG2 VAL 31 -0.478 -16.176 -16.176 515 H ARG 32 H ARG 32 -2.072 -17.136 -17.136 516 HA ARG 32 HA ARG 32 -0.044 -18.609 -18.609 517 1HB ARG 32 2HB ARG 32 -1.734 -16.634 -16.634 518 2HB ARG 32 1HB ARG 32 -2.529 -18.025 -18.025 519 1HG ARG 32 2HG ARG 32 0.443 -17.675 -17.675 520 2HG ARG 32 1HG ARG 32 -0.655 -16.769 -16.769 521 1HD ARG 32 2HD ARG 32 -1.361 -18.639 -18.639 522 2HD ARG 32 1HD ARG 32 -1.228 -19.667 -19.667 523 HE ARG 32 HE ARG 32 1.374 -19.017 -19.017 524 1HH1 ARG 32 1HH1 ARG 32 -1.342 -20.575 -20.575 525 2HH1 ARG 32 2HH1 ARG 32 -0.339 -21.579 -21.579 526 1HH2 ARG 32 1HH2 ARG 32 2.642 -20.345 -20.345 527 2HH2 ARG 32 2HH2 ARG 32 1.897 -21.452 -21.452 528 H ALA 33 H ALA 33 -3.454 -19.268 -19.268 529 HA ALA 33 HA ALA 33 -3.525 -21.747 -21.747 530 1HB ALA 33 3HB ALA 33 -5.348 -20.308 -20.308 531 2HB ALA 33 2HB ALA 33 -5.603 -22.037 -22.037 532 3HB ALA 33 1HB ALA 33 -5.664 -20.933 -20.933 533 H LEU 34 H LEU 34 -3.384 -20.915 -20.915 534 HA LEU 34 HA LEU 34 -3.188 -23.563 -23.563 535 1HB LEU 34 2HB LEU 34 -2.608 -20.856 -20.856 536 2HB LEU 34 1HB LEU 34 -1.904 -22.243 -22.243 537 HG LEU 34 HG LEU 34 -4.357 -23.222 -23.222 538 1HD1 LEU 34 3HD1 LEU 34 -4.744 -20.213 -20.213 539 2HD1 LEU 34 2HD1 LEU 34 -6.024 -21.382 -21.382 540 3HD1 LEU 34 1HD1 LEU 34 -5.239 -21.354 -21.354 541 1HD2 LEU 34 1HD2 LEU 34 -3.170 -22.795 -22.795 542 2HD2 LEU 34 3HD2 LEU 34 -4.868 -22.334 -22.334 543 3HD2 LEU 34 2HD2 LEU 34 -3.630 -21.095 -21.095 544 1HN NH2 35 1HT LEU 34 -1.581 -24.873 -24.873 545 2HN NH2 35 2HT LEU 34 0.075 -24.497 -24.497 Start of MODEL 6 1 1H ACE 2 1HA ACE 2 -1.985 25.930 25.930 2 2H ACE 2 2HA ACE 2 -1.278 26.203 26.203 3 3H ACE 2 3HA ACE 2 -0.410 26.709 26.709 4 H CYS 3 H CYS 3 1.342 25.400 25.400 5 HA CYS 3 HA CYS 3 0.976 22.494 22.494 6 1HB CYS 3 2HB CYS 3 3.133 24.229 24.229 7 2HB CYS 3 1HB CYS 3 3.381 22.506 22.506 8 H GLY 4 H GLY 4 0.892 22.252 22.252 9 1HA GLY 4 2HA GLY 4 3.192 23.171 23.171 10 2HA GLY 4 1HA GLY 4 1.693 22.505 22.505 11 H GLY 5 H GLY 5 4.752 21.733 21.733 12 1HA GLY 5 2HA GLY 5 6.045 19.825 19.825 13 2HA GLY 5 1HA GLY 5 5.149 19.354 19.354 14 H VAL 6 H VAL 6 3.641 19.979 19.979 15 HA VAL 6 HA VAL 6 2.399 17.381 17.381 16 HB VAL 6 HB VAL 6 1.212 19.380 19.380 17 1HG1 VAL 6 2HG1 VAL 6 3.277 19.293 19.293 18 2HG1 VAL 6 1HG1 VAL 6 1.845 20.322 20.322 19 3HG1 VAL 6 3HG1 VAL 6 3.114 20.560 20.560 20 1HG2 VAL 6 3HG2 VAL 6 1.077 16.872 16.872 21 2HG2 VAL 6 2HG2 VAL 6 0.050 18.183 18.183 22 3HG2 VAL 6 1HG2 VAL 6 1.507 17.746 17.746 23 H GLN 7 H GLN 7 5.121 18.892 18.892 24 HA GLN 7 HA GLN 7 5.514 17.088 17.088 25 1HB GLN 7 2HB GLN 7 7.568 18.628 18.628 26 2HB GLN 7 1HB GLN 7 7.882 17.824 17.824 27 1HG GLN 7 2HG GLN 7 5.657 19.841 19.841 28 2HG GLN 7 1HG GLN 7 7.315 20.351 20.351 29 1HE2 GLN 7 2HE2 GLN 7 7.308 19.145 19.145 30 2HE2 GLN 7 1HE2 GLN 7 8.273 19.712 19.712 31 H ALA 8 H ALA 8 6.418 16.931 16.931 32 HA ALA 8 HA ALA 8 8.010 14.538 14.538 33 1HB ALA 8 2HB ALA 8 8.450 16.189 16.189 34 2HB ALA 8 1HB ALA 8 6.895 15.774 15.774 35 3HB ALA 8 3HB ALA 8 8.171 14.561 14.561 36 H GLU 9 H GLU 9 4.791 15.345 15.345 37 HA GLU 9 HA GLU 9 4.086 12.716 12.716 38 1HB GLU 9 2HB GLU 9 2.551 15.223 15.223 39 2HB GLU 9 1HB GLU 9 1.682 13.701 13.701 40 1HG GLU 9 2HG GLU 9 3.765 14.549 14.549 41 2HG GLU 9 1HG GLU 9 2.125 15.189 15.189 42 H GLU 10 H GLU 10 3.426 14.570 14.570 43 HA GLU 10 HA GLU 10 1.908 12.616 12.616 44 1HB GLU 10 2HB GLU 10 2.174 15.022 15.022 45 2HB GLU 10 1HB GLU 10 3.776 14.603 14.603 46 1HG GLU 10 2HG GLU 10 2.444 12.671 12.671 47 2HG GLU 10 1HG GLU 10 1.084 13.777 13.777 48 H GLN 11 H GLN 11 5.377 13.081 13.081 49 HA GLN 11 HA GLN 11 6.232 11.307 11.307 50 1HB GLN 11 2HB GLN 11 7.571 12.976 12.976 51 2HB GLN 11 1HB GLN 11 7.779 11.528 11.528 52 1HG GLN 11 2HG GLN 11 9.565 11.161 11.161 53 2HG GLN 11 1HG GLN 11 8.337 10.523 10.523 54 1HE2 GLN 11 2HE2 GLN 11 9.624 14.372 14.372 55 2HE2 GLN 11 1HE2 GLN 11 9.487 13.832 13.832 56 H LYS 12 H LYS 12 5.396 10.798 10.798 57 HA LYS 12 HA LYS 12 6.181 8.087 8.087 58 1HB LYS 12 2HB LYS 12 4.227 9.777 9.777 59 2HB LYS 12 1HB LYS 12 4.399 8.054 8.054 60 1HG LYS 12 2HG LYS 12 6.909 9.647 9.647 61 2HG LYS 12 1HG LYS 12 5.912 9.898 9.898 62 1HD LYS 12 2HD LYS 12 6.704 7.145 7.145 63 2HD LYS 12 1HD LYS 12 7.667 8.058 8.058 64 1HE LYS 12 2HE LYS 12 5.257 8.311 8.311 65 2HE LYS 12 1HE LYS 12 5.002 6.774 6.774 66 1HZ LYS 12 2HZ LYS 12 7.177 6.060 6.060 67 2HZ LYS 12 1HZ LYS 12 7.109 7.450 7.450 68 3HZ LYS 12 3HZ LYS 12 5.903 6.265 6.265 69 H LEU 13 H LEU 13 3.159 9.649 9.649 70 HA LEU 13 HA LEU 13 1.558 7.332 7.332 71 1HB LEU 13 2HB LEU 13 1.443 10.074 10.074 72 2HB LEU 13 1HB LEU 13 0.386 8.822 8.822 73 HG LEU 13 HG LEU 13 0.558 9.195 9.195 74 1HD1 LEU 13 3HD1 LEU 13 0.090 11.409 11.409 75 2HD1 LEU 13 2HD1 LEU 13 -1.499 10.682 10.682 76 3HD1 LEU 13 1HD1 LEU 13 -0.911 11.002 11.002 77 1HD2 LEU 13 3HD2 LEU 13 -1.560 8.274 8.274 78 2HD2 LEU 13 2HD2 LEU 13 -0.673 7.275 7.275 79 3HD2 LEU 13 1HD2 LEU 13 -1.845 8.460 8.460 80 H ILE 14 H ILE 14 3.564 8.998 8.998 81 HA ILE 14 HA ILE 14 2.949 7.285 7.285 82 HB ILE 14 HB ILE 14 5.471 8.898 8.898 83 1HG1 ILE 14 2HG1 ILE 14 2.952 9.632 9.632 84 2HG1 ILE 14 1HG1 ILE 14 3.316 10.191 10.191 85 1HG2 ILE 14 1HG2 ILE 14 4.229 7.712 7.712 86 2HG2 ILE 14 3HG2 ILE 14 5.556 8.874 8.874 87 3HG2 ILE 14 2HG2 ILE 14 5.783 7.281 7.281 88 1HD1 ILE 14 2HD1 ILE 14 5.041 10.676 10.676 89 2HD1 ILE 14 1HD1 ILE 14 3.988 11.869 11.869 90 3HD1 ILE 14 3HD1 ILE 14 5.390 11.243 11.243 91 H SER 15 H SER 15 5.741 7.348 7.348 92 HA SER 15 HA SER 15 7.065 5.101 5.101 93 1HB SER 15 2HB SER 15 7.031 6.330 6.330 94 2HB SER 15 1HB SER 15 8.023 4.927 4.927 95 HG SER 15 HG SER 15 9.339 6.535 6.535 96 H GLU 16 H GLU 16 4.690 5.340 5.340 97 HA GLU 16 HA GLU 16 4.669 2.596 2.596 98 1HB GLU 16 2HB GLU 16 2.868 4.918 4.918 99 2HB GLU 16 1HB GLU 16 2.182 3.307 3.307 100 1HG GLU 16 2HG GLU 16 3.112 4.050 4.050 101 2HG GLU 16 1HG GLU 16 4.110 2.739 2.739 102 H GLU 17 H GLU 17 2.976 4.465 4.465 103 HA GLU 17 HA GLU 17 1.161 2.355 2.355 104 1HB GLU 17 2HB GLU 17 0.722 4.801 4.801 105 2HB GLU 17 1HB GLU 17 1.971 4.766 4.766 106 1HG GLU 17 2HG GLU 17 0.579 2.692 2.692 107 2HG GLU 17 1HG GLU 17 -0.729 3.469 3.469 108 H ASP 18 H ASP 18 4.220 3.636 3.636 109 HA ASP 18 HA ASP 18 4.366 1.997 1.997 110 1HB ASP 18 2HB ASP 18 5.776 4.070 4.070 111 2HB ASP 18 1HB ASP 18 6.768 2.984 2.984 112 H LEU 19 H LEU 19 5.233 1.504 1.504 113 HA LEU 19 HA LEU 19 6.737 -0.909 -0.909 114 1HB LEU 19 2HB LEU 19 6.809 0.714 0.714 115 2HB LEU 19 1HB LEU 19 5.439 -0.237 -0.237 116 HG LEU 19 HG LEU 19 6.952 -2.293 -2.293 117 1HD1 LEU 19 1HD1 LEU 19 8.812 0.041 0.041 118 2HD1 LEU 19 3HD1 LEU 19 9.402 -1.432 -1.432 119 3HD1 LEU 19 2HD1 LEU 19 8.842 -1.474 -1.474 120 1HD2 LEU 19 3HD2 LEU 19 6.239 -1.346 -1.346 121 2HD2 LEU 19 2HD2 LEU 19 7.688 -2.348 -2.348 122 3HD2 LEU 19 1HD2 LEU 19 7.832 -0.592 -0.592 123 H LEU 20 H LEU 20 3.397 -0.086 -0.086 124 HA LEU 20 HA LEU 20 2.565 -2.767 -2.767 125 1HB LEU 20 2HB LEU 20 1.197 -0.156 -0.156 126 2HB LEU 20 1HB LEU 20 0.247 -1.635 -1.635 127 HG LEU 20 HG LEU 20 2.013 -1.075 -1.075 128 1HD1 LEU 20 3HD1 LEU 20 0.139 0.661 0.661 129 2HD1 LEU 20 2HD1 LEU 20 -0.973 -0.648 -0.648 130 3HD1 LEU 20 1HD1 LEU 20 0.195 -0.089 -0.089 131 1HD2 LEU 20 1HD2 LEU 20 -0.338 -2.927 -2.927 132 2HD2 LEU 20 3HD2 LEU 20 1.350 -3.408 -3.408 133 3HD2 LEU 20 2HD2 LEU 20 0.468 -2.737 -2.737 134 H ARG 21 H ARG 21 2.381 -0.676 -0.676 135 HA ARG 21 HA ARG 21 0.933 -2.447 -2.447 136 1HB ARG 21 2HB ARG 21 1.862 -1.142 -1.142 137 2HB ARG 21 1HB ARG 21 1.234 -0.103 -0.103 138 1HG ARG 21 2HG ARG 21 3.483 0.249 0.249 139 2HG ARG 21 1HG ARG 21 4.147 -0.875 -0.875 140 1HD ARG 21 2HD ARG 21 2.827 1.791 1.791 141 2HD ARG 21 1HD ARG 21 4.504 1.353 1.353 142 HE ARG 21 HE ARG 21 2.240 0.749 0.749 143 1HH1 ARG 21 1HH1 ARG 21 5.463 -0.244 -0.244 144 2HH1 ARG 21 2HH1 ARG 21 5.762 -1.076 -1.076 145 1HH2 ARG 21 1HH2 ARG 21 2.672 -0.346 -0.346 146 2HH2 ARG 21 2HH2 ARG 21 4.196 -1.134 -1.134 147 H LYS 22 H LYS 22 4.348 -2.220 -2.220 148 HA LYS 22 HA LYS 22 5.276 -3.989 -3.989 149 1HB LYS 22 2HB LYS 22 6.550 -2.331 -2.331 150 2HB LYS 22 1HB LYS 22 6.752 -3.844 -3.844 151 1HG LYS 22 2HG LYS 22 7.483 -4.822 -4.822 152 2HG LYS 22 1HG LYS 22 7.715 -3.134 -3.134 153 1HD LYS 22 2HD LYS 22 9.205 -2.819 -2.819 154 2HD LYS 22 1HD LYS 22 9.002 -4.522 -4.522 155 1HE LYS 22 2HE LYS 22 11.002 -4.527 -4.527 156 2HE LYS 22 1HE LYS 22 9.798 -4.964 -4.964 157 1HZ LYS 22 1HZ LYS 22 9.658 -2.464 -2.464 158 2HZ LYS 22 3HZ LYS 22 11.129 -2.364 -2.364 159 3HZ LYS 22 2HZ LYS 22 11.024 -3.289 -3.289 160 H ARG 23 H ARG 23 4.207 -4.407 -4.407 161 HA ARG 23 HA ARG 23 4.882 -7.180 -7.180 162 1HB ARG 23 2HB ARG 23 3.256 -5.268 -5.268 163 2HB ARG 23 1HB ARG 23 3.011 -6.996 -6.996 164 1HG ARG 23 2HG ARG 23 5.771 -5.769 -5.769 165 2HG ARG 23 1HG ARG 23 4.807 -5.861 -5.861 166 1HD ARG 23 2HD ARG 23 5.116 -8.335 -8.335 167 2HD ARG 23 1HD ARG 23 6.476 -7.817 -7.817 168 HE ARG 23 HE ARG 23 4.112 -7.802 -7.802 169 1HH1 ARG 23 1HH1 ARG 23 6.345 -10.021 -10.021 170 2HH1 ARG 23 2HH1 ARG 23 6.051 -11.283 -11.283 171 1HH2 ARG 23 1HH2 ARG 23 3.758 -9.474 -9.474 172 2HH2 ARG 23 2HH2 ARG 23 4.599 -10.978 -10.978 173 H ARG 24 H ARG 24 2.081 -5.369 -5.369 174 HA ARG 24 HA ARG 24 0.188 -7.458 -7.458 175 1HB ARG 24 2HB ARG 24 -0.084 -4.880 -4.880 176 2HB ARG 24 1HB ARG 24 0.194 -5.328 -5.328 177 1HG ARG 24 2HG ARG 24 -1.605 -7.228 -7.228 178 2HG ARG 24 1HG ARG 24 -2.117 -5.943 -5.943 179 1HD ARG 24 2HD ARG 24 -2.195 -4.375 -4.375 180 2HD ARG 24 1HD ARG 24 -1.788 -5.712 -5.712 181 HE ARG 24 HE ARG 24 -4.116 -6.225 -6.225 182 1HH1 ARG 24 1HH1 ARG 24 -2.950 -4.770 -4.770 183 2HH1 ARG 24 2HH1 ARG 24 -4.481 -4.887 -4.887 184 1HH2 ARG 24 1HH2 ARG 24 -6.093 -6.359 -6.359 185 2HH2 ARG 24 2HH2 ARG 24 -6.248 -5.781 -5.781 186 H GLU 25 H GLU 25 2.169 -6.139 -6.139 187 HA GLU 25 HA GLU 25 1.467 -8.105 -8.105 188 1HB GLU 25 2HB GLU 25 2.769 -5.820 -5.820 189 2HB GLU 25 1HB GLU 25 4.186 -6.854 -6.854 190 1HG GLU 25 2HG GLU 25 3.668 -8.129 -8.129 191 2HG GLU 25 1HG GLU 25 2.002 -7.551 -7.551 192 H GLN 26 H GLN 26 3.973 -7.973 -7.973 193 HA GLN 26 HA GLN 26 5.412 -10.279 -10.279 194 1HB GLN 26 2HB GLN 26 6.226 -8.449 -8.449 195 2HB GLN 26 1HB GLN 26 5.304 -9.295 -9.295 196 1HG GLN 26 2HG GLN 26 6.606 -11.270 -11.270 197 2HG GLN 26 1HG GLN 26 7.304 -10.732 -10.732 198 1HE2 GLN 26 2HE2 GLN 26 9.387 -8.236 -8.236 199 2HE2 GLN 26 1HE2 GLN 26 8.300 -8.264 -8.264 200 H LEU 27 H LEU 27 2.916 -9.735 -9.735 201 HA LEU 27 HA LEU 27 2.793 -12.408 -12.408 202 1HB LEU 27 2HB LEU 27 0.743 -10.185 -10.185 203 2HB LEU 27 1HB LEU 27 0.507 -11.740 -11.740 204 HG LEU 27 HG LEU 27 3.032 -10.223 -10.223 205 1HD1 LEU 27 3HD1 LEU 27 1.021 -8.648 -8.648 206 2HD1 LEU 27 2HD1 LEU 27 0.467 -9.691 -9.691 207 3HD1 LEU 27 1HD1 LEU 27 2.006 -8.841 -8.841 208 1HD2 LEU 27 2HD2 LEU 27 1.242 -12.193 -12.193 209 2HD2 LEU 27 1HD2 LEU 27 2.957 -12.339 -12.339 210 3HD2 LEU 27 3HD2 LEU 27 2.427 -11.245 -11.245 211 H LYS 28 H LYS 28 1.074 -10.661 -10.661 212 HA LYS 28 HA LYS 28 -0.702 -12.806 -12.806 213 1HB LYS 28 2HB LYS 28 -1.110 -10.392 -10.392 214 2HB LYS 28 1HB LYS 28 0.159 -10.518 -10.518 215 1HG LYS 28 2HG LYS 28 -1.129 -11.768 -11.768 216 2HG LYS 28 1HG LYS 28 -1.909 -12.640 -12.640 217 1HD LYS 28 2HD LYS 28 -2.507 -9.723 -9.723 218 2HD LYS 28 1HD LYS 28 -3.287 -10.896 -10.896 219 1HE LYS 28 2HE LYS 28 -4.489 -11.867 -11.867 220 2HE LYS 28 1HE LYS 28 -3.286 -11.446 -11.446 221 1HZ LYS 28 2HZ LYS 28 -5.055 -9.497 -9.497 222 2HZ LYS 28 1HZ LYS 28 -5.332 -10.127 -10.127 223 3HZ LYS 28 3HZ LYS 28 -3.968 -9.163 -9.163 224 H HIS 29 H HIS 29 2.509 -11.833 -11.833 225 HA HIS 29 HA HIS 29 2.705 -13.402 -13.402 226 1HB HIS 29 2HB HIS 29 4.639 -12.106 -12.106 227 2HB HIS 29 1HB HIS 29 5.259 -13.363 -13.363 228 HD1 HIS 29 HD1 HIS 29 3.614 -12.861 -12.861 229 HD2 HIS 29 HD2 HIS 29 5.334 -9.787 -9.787 230 HE1 HIS 29 HE1 HIS 29 3.842 -10.884 -10.884 231 H LYS 30 H LYS 30 3.358 -14.098 -14.098 232 HA LYS 30 HA LYS 30 4.487 -16.676 -16.676 233 1HB LYS 30 2HB LYS 30 4.640 -15.297 -15.297 234 2HB LYS 30 1HB LYS 30 2.968 -15.752 -15.752 235 1HG LYS 30 2HG LYS 30 3.500 -18.010 -18.010 236 2HG LYS 30 1HG LYS 30 4.992 -17.881 -17.881 237 1HD LYS 30 2HD LYS 30 4.587 -16.463 -16.463 238 2HD LYS 30 1HD LYS 30 5.298 -18.073 -18.073 239 1HE LYS 30 2HE LYS 30 6.979 -17.103 -17.103 240 2HE LYS 30 1HE LYS 30 6.354 -15.507 -15.507 241 1HZ LYS 30 1HZ LYS 30 6.809 -16.136 -16.136 242 2HZ LYS 30 3HZ LYS 30 7.683 -17.462 -17.462 243 3HZ LYS 30 2HZ LYS 30 8.179 -15.881 -15.881 244 H LEU 31 H LEU 31 1.196 -15.584 -15.584 245 HA LEU 31 HA LEU 31 0.070 -18.209 -18.209 246 1HB LEU 31 2HB LEU 31 -0.823 -15.804 -15.804 247 2HB LEU 31 1HB LEU 31 -1.681 -15.914 -15.914 248 HG LEU 31 HG LEU 31 -1.657 -18.268 -18.268 249 1HD1 LEU 31 2HD1 LEU 31 -3.529 -15.885 -15.885 250 2HD1 LEU 31 1HD1 LEU 31 -3.750 -17.400 -17.400 251 3HD1 LEU 31 3HD1 LEU 31 -2.371 -16.364 -16.364 252 1HD2 LEU 31 2HD2 LEU 31 -3.532 -17.178 -17.178 253 2HD2 LEU 31 1HD2 LEU 31 -2.561 -18.647 -18.647 254 3HD2 LEU 31 3HD2 LEU 31 -3.922 -18.558 -18.558 255 H GLU 32 H GLU 32 0.369 -15.689 -15.689 256 HA GLU 32 HA GLU 32 -1.255 -16.873 -16.873 257 1HB GLU 32 2HB GLU 32 -0.353 -14.512 -14.512 258 2HB GLU 32 1HB GLU 32 1.203 -15.185 -15.185 259 1HG GLU 32 2HG GLU 32 -0.001 -14.510 -14.510 260 2HG GLU 32 1HG GLU 32 0.060 -16.272 -16.272 261 H GLN 33 H GLN 33 2.140 -17.293 -17.293 262 HA GLN 33 HA GLN 33 2.470 -19.250 -19.250 263 1HB GLN 33 2HB GLN 33 4.531 -18.115 -18.115 264 2HB GLN 33 1HB GLN 33 4.857 -19.153 -19.153 265 1HG GLN 33 2HG GLN 33 3.269 -16.689 -16.689 266 2HG GLN 33 1HG GLN 33 4.980 -16.468 -16.468 267 1HE2 GLN 33 2HE2 GLN 33 4.432 -17.122 -17.122 268 2HE2 GLN 33 1HE2 GLN 33 3.692 -16.040 -16.040 269 H LEU 34 H LEU 34 0.836 -19.764 -19.764 270 HA LEU 34 HA LEU 34 0.451 -21.474 -21.474 271 1HB LEU 34 2HB LEU 34 2.307 -22.656 -22.656 272 2HB LEU 34 1HB LEU 34 2.110 -23.533 -23.533 273 HG LEU 34 HG LEU 34 -0.426 -23.233 -23.233 274 1HD1 LEU 34 3HD1 LEU 34 0.247 -21.569 -21.569 275 2HD1 LEU 34 2HD1 LEU 34 0.238 -23.066 -23.066 276 3HD1 LEU 34 1HD1 LEU 34 -1.218 -22.548 -22.548 277 1HD2 LEU 34 2HD2 LEU 34 1.093 -25.316 -25.316 278 2HD2 LEU 34 1HD2 LEU 34 -0.525 -25.302 -25.302 279 3HD2 LEU 34 3HD2 LEU 34 0.873 -24.932 -24.932 280 1HN NH2 35 1HT LEU 34 1.178 -20.506 -20.506 281 2HN NH2 35 2HT LEU 34 2.733 -20.769 -20.769 282 1H ACE 2 1HA ACE 2 -1.895 24.868 24.868 283 2H ACE 2 2HA ACE 2 -1.331 24.677 24.677 284 3H ACE 2 3HA ACE 2 -1.790 23.259 23.259 285 H CYS 3 H CYS 3 -0.228 22.202 22.202 286 HA CYS 3 HA CYS 3 2.235 23.614 23.614 287 1HB CYS 3 2HB CYS 3 2.091 21.187 21.187 288 2HB CYS 3 1HB CYS 3 3.545 21.610 21.610 289 H GLY 4 H GLY 4 -0.035 22.571 22.571 290 1HA GLY 4 2HA GLY 4 -0.193 21.620 21.620 291 2HA GLY 4 1HA GLY 4 1.442 20.990 20.990 292 H GLY 5 H GLY 5 -1.950 20.436 20.436 293 1HA GLY 5 2HA GLY 5 -3.139 18.506 18.506 294 2HA GLY 5 1HA GLY 5 -1.736 17.623 17.623 295 H MET 6 H MET 6 -2.314 19.720 19.720 296 HA MET 6 HA MET 6 -0.691 18.126 18.126 297 1HB MET 6 2HB MET 6 -1.174 20.580 20.580 298 2HB MET 6 1HB MET 6 -2.799 20.130 20.130 299 1HG MET 6 2HG MET 6 -0.520 18.718 18.718 300 2HG MET 6 1HG MET 6 -0.778 20.405 20.405 301 1HE MET 6 3HE MET 6 -1.123 20.032 20.032 302 2HE MET 6 2HE MET 6 -2.476 21.095 21.095 303 3HE MET 6 1HE MET 6 -2.715 19.731 19.731 304 H ARG 7 H ARG 7 -4.183 18.824 18.824 305 HA ARG 7 HA ARG 7 -4.604 16.447 16.447 306 1HB ARG 7 2HB ARG 7 -5.851 18.808 18.808 307 2HB ARG 7 1HB ARG 7 -6.903 17.978 17.978 308 1HG ARG 7 2HG ARG 7 -6.141 16.466 16.466 309 2HG ARG 7 1HG ARG 7 -7.265 17.810 17.810 310 1HD ARG 7 2HD ARG 7 -7.741 15.876 15.876 311 2HD ARG 7 1HD ARG 7 -8.157 15.389 15.389 312 HE ARG 7 HE ARG 7 -9.603 17.232 17.232 313 1HH1 ARG 7 1HH1 ARG 7 -8.625 16.627 16.627 314 2HH1 ARG 7 2HH1 ARG 7 -9.972 17.477 17.477 315 1HH2 ARG 7 1HH2 ARG 7 -11.344 18.333 18.333 316 2HH2 ARG 7 2HH2 ARG 7 -11.500 18.435 18.435 317 H ARG 8 H ARG 8 -5.045 17.444 17.444 318 HA ARG 8 HA ARG 8 -6.868 15.491 15.491 319 1HB ARG 8 2HB ARG 8 -5.675 17.551 17.551 320 2HB ARG 8 1HB ARG 8 -4.650 16.246 16.246 321 1HG ARG 8 2HG ARG 8 -6.290 16.055 16.055 322 2HG ARG 8 1HG ARG 8 -7.095 15.112 15.112 323 1HD ARG 8 2HD ARG 8 -7.854 17.595 17.595 324 2HD ARG 8 1HD ARG 8 -7.685 17.851 17.851 325 HE ARG 8 HE ARG 8 -9.718 16.282 16.282 326 1HH1 ARG 8 1HH1 ARG 8 -7.921 16.737 16.737 327 2HH1 ARG 8 2HH1 ARG 8 -9.145 16.014 16.014 328 1HH2 ARG 8 1HH2 ARG 8 -11.288 15.346 15.346 329 2HH2 ARG 8 2HH2 ARG 8 -11.035 15.233 15.233 330 H LYS 9 H LYS 9 -3.314 15.428 15.428 331 HA LYS 9 HA LYS 9 -3.143 12.733 12.733 332 1HB LYS 9 2HB LYS 9 -1.139 14.587 14.587 333 2HB LYS 9 1HB LYS 9 -0.737 12.938 12.938 334 1HG LYS 9 2HG LYS 9 -1.820 13.663 13.663 335 2HG LYS 9 1HG LYS 9 -1.455 15.290 15.290 336 1HD LYS 9 2HD LYS 9 0.808 14.994 14.994 337 2HD LYS 9 1HD LYS 9 0.724 13.292 13.292 338 1HE LYS 9 2HE LYS 9 -0.546 13.128 13.128 339 2HE LYS 9 1HE LYS 9 0.446 14.546 14.546 340 1HZ LYS 9 2HZ LYS 9 2.355 13.171 13.171 341 2HZ LYS 9 1HZ LYS 9 1.328 11.827 11.827 342 3HZ LYS 9 3HZ LYS 9 1.754 12.731 12.731 343 H ASN 10 H ASN 10 -3.107 14.280 14.280 344 HA ASN 10 HA ASN 10 -2.336 12.041 12.041 345 1HB ASN 10 2HB ASN 10 -3.762 14.602 14.602 346 2HB ASN 10 1HB ASN 10 -3.858 13.319 13.319 347 1HD2 ASN 10 2HD2 ASN 10 -0.629 15.533 15.533 348 2HD2 ASN 10 1HD2 ASN 10 -2.173 16.014 16.014 349 H ASP 11 H ASP 11 -5.418 13.042 13.042 350 HA ASP 11 HA ASP 11 -7.002 11.167 11.167 351 1HB ASP 11 2HB ASP 11 -7.767 13.333 13.333 352 2HB ASP 11 1HB ASP 11 -7.822 12.308 12.308 353 H THR 12 H THR 12 -5.429 11.202 11.202 354 HA THR 12 HA THR 12 -6.555 8.717 8.717 355 HB THR 12 HB THR 12 -3.950 9.729 9.729 356 HG1 THR 12 HG1 THR 12 -4.790 11.533 11.533 357 1HG2 THR 12 2HG2 THR 12 -6.461 8.458 8.458 358 2HG2 THR 12 1HG2 THR 12 -5.260 9.194 9.194 359 3HG2 THR 12 3HG2 THR 12 -4.814 7.830 7.830 360 H HIS 13 H HIS 13 -3.598 9.699 9.699 361 HA HIS 13 HA HIS 13 -2.199 7.254 7.254 362 1HB HIS 13 2HB HIS 13 -2.104 9.487 9.487 363 2HB HIS 13 1HB HIS 13 -1.034 8.087 8.087 364 HD1 HIS 13 HD1 HIS 13 -0.225 7.662 7.662 365 HD2 HIS 13 HD2 HIS 13 -0.582 11.484 11.484 366 HE1 HIS 13 HE1 HIS 13 1.192 9.190 9.190 367 H GLN 14 H GLN 14 -4.643 8.431 8.431 368 HA GLN 14 HA GLN 14 -4.401 6.322 6.322 369 1HB GLN 14 2HB GLN 14 -6.601 8.291 8.291 370 2HB GLN 14 1HB GLN 14 -6.758 7.068 7.068 371 1HG GLN 14 2HG GLN 14 -4.334 8.850 8.850 372 2HG GLN 14 1HG GLN 14 -5.833 9.424 9.424 373 1HE2 GLN 14 2HE2 GLN 14 -4.825 7.866 7.866 374 2HE2 GLN 14 1HE2 GLN 14 -5.293 9.302 9.302 375 H GLN 15 H GLN 15 -6.604 6.882 6.882 376 HA GLN 15 HA GLN 15 -8.155 4.549 4.549 377 1HB GLN 15 2HB GLN 15 -8.551 6.593 6.593 378 2HB GLN 15 1HB GLN 15 -7.546 5.716 5.716 379 1HG GLN 15 2HG GLN 15 -9.568 4.808 4.808 380 2HG GLN 15 1HG GLN 15 -9.194 3.716 3.716 381 1HE2 GLN 15 1HE2 GLN 15 -11.723 5.431 5.431 382 2HE2 GLN 15 2HE2 GLN 15 -12.519 5.826 5.826 383 H ASP 16 H ASP 16 -5.334 5.178 5.178 384 HA ASP 16 HA ASP 16 -5.154 2.588 2.588 385 1HB ASP 16 2HB ASP 16 -3.896 4.818 4.818 386 2HB ASP 16 1HB ASP 16 -2.686 4.209 4.209 387 H ILE 17 H ILE 17 -3.631 4.037 4.037 388 HA ILE 17 HA ILE 17 -2.021 1.845 1.845 389 HB ILE 17 HB ILE 17 -3.187 4.190 4.190 390 1HG1 ILE 17 2HG1 ILE 17 -0.314 3.310 3.310 391 2HG1 ILE 17 1HG1 ILE 17 -1.150 4.277 4.277 392 1HG2 ILE 17 1HG2 ILE 17 -2.014 1.714 1.714 393 2HG2 ILE 17 3HG2 ILE 17 -1.497 3.262 3.262 394 3HG2 ILE 17 2HG2 ILE 17 -3.206 2.830 2.830 395 1HD1 ILE 17 3HD1 ILE 17 -1.247 5.163 5.163 396 2HD1 ILE 17 2HD1 ILE 17 0.222 5.457 5.457 397 3HD1 ILE 17 1HD1 ILE 17 -1.315 6.132 6.132 398 H ASP 18 H ASP 18 -4.913 2.877 2.877 399 HA ASP 18 HA ASP 18 -5.364 0.645 0.645 400 1HB ASP 18 2HB ASP 18 -7.111 2.791 2.791 401 2HB ASP 18 1HB ASP 18 -7.937 1.347 1.347 402 H ASP 19 H ASP 19 -6.076 1.067 1.067 403 HA ASP 19 HA ASP 19 -7.759 -1.243 -1.243 404 1HB ASP 19 2HB ASP 19 -7.701 0.679 0.679 405 2HB ASP 19 1HB ASP 19 -6.116 0.113 0.113 406 H LEU 20 H LEU 20 -4.324 -0.558 -0.558 407 HA LEU 20 HA LEU 20 -3.630 -3.156 -3.156 408 1HB LEU 20 2HB LEU 20 -1.970 -0.950 -0.950 409 2HB LEU 20 1HB LEU 20 -1.289 -2.432 -2.432 410 HG LEU 20 HG LEU 20 -3.148 -0.706 -0.706 411 1HD1 LEU 20 3HD1 LEU 20 -0.233 -0.311 -0.311 412 2HD1 LEU 20 2HD1 LEU 20 -0.853 0.107 0.107 413 3HD1 LEU 20 1HD1 LEU 20 -1.508 0.895 0.895 414 1HD2 LEU 20 1HD2 LEU 20 -0.973 -2.726 -2.726 415 2HD2 LEU 20 3HD2 LEU 20 -2.707 -2.927 -2.927 416 3HD2 LEU 20 2HD2 LEU 20 -1.803 -1.768 -1.768 417 H LYS 21 H LYS 21 -3.662 -1.597 -1.597 418 HA LYS 21 HA LYS 21 -2.348 -3.625 -3.625 419 1HB LYS 21 2HB LYS 21 -2.832 -1.299 -1.299 420 2HB LYS 21 1HB LYS 21 -4.515 -1.787 -1.787 421 1HG LYS 21 2HG LYS 21 -3.979 -3.351 -3.351 422 2HG LYS 21 1HG LYS 21 -2.274 -3.386 -3.386 423 1HD LYS 21 2HD LYS 21 -3.619 -0.893 -0.893 424 2HD LYS 21 1HD LYS 21 -2.836 -2.067 -2.067 425 1HE LYS 21 2HE LYS 21 -0.733 -1.484 -1.484 426 2HE LYS 21 1HE LYS 21 -1.247 -1.176 -1.176 427 1HZ LYS 21 2HZ LYS 21 -1.990 0.594 0.594 428 2HZ LYS 21 1HZ LYS 21 -0.575 0.824 0.824 429 3HZ LYS 21 3HZ LYS 21 -2.091 0.920 0.920 430 H ARG 22 H ARG 22 -5.777 -3.070 -3.070 431 HA ARG 22 HA ARG 22 -6.830 -5.172 -5.172 432 1HB ARG 22 2HB ARG 22 -8.054 -3.244 -3.244 433 2HB ARG 22 1HB ARG 22 -8.057 -4.358 -4.358 434 1HG ARG 22 2HG ARG 22 -10.092 -4.823 -4.823 435 2HG ARG 22 1HG ARG 22 -9.004 -6.092 -6.092 436 1HD ARG 22 2HD ARG 22 -8.640 -4.996 -4.996 437 2HD ARG 22 1HD ARG 22 -9.345 -3.491 -3.491 438 HE ARG 22 HE ARG 22 -11.270 -5.585 -5.585 439 1HH1 ARG 22 1HH1 ARG 22 -9.596 -3.497 -3.497 440 2HH1 ARG 22 2HH1 ARG 22 -10.872 -3.548 -3.548 441 1HH2 ARG 22 1HH2 ARG 22 -12.908 -5.624 -5.624 442 2HH2 ARG 22 2HH2 ARG 22 -12.732 -4.741 -4.741 443 H GLN 23 H GLN 23 -5.529 -5.081 -5.081 444 HA GLN 23 HA GLN 23 -6.279 -7.806 -7.806 445 1HB GLN 23 2HB GLN 23 -4.835 -5.618 -5.618 446 2HB GLN 23 1HB GLN 23 -4.399 -7.262 -7.262 447 1HG GLN 23 2HG GLN 23 -7.284 -6.393 -6.393 448 2HG GLN 23 1HG GLN 23 -6.345 -6.152 -6.152 449 1HE2 GLN 23 2HE2 GLN 23 -7.183 -9.426 -9.426 450 2HE2 GLN 23 1HE2 GLN 23 -7.142 -7.776 -7.776 451 H ASN 24 H ASN 24 -3.226 -6.114 -6.114 452 HA ASN 24 HA ASN 24 -1.560 -8.388 -8.388 453 1HB ASN 24 2HB ASN 24 -1.238 -5.849 -5.849 454 2HB ASN 24 1HB ASN 24 0.032 -7.026 -7.026 455 1HD2 ASN 24 2HD2 ASN 24 0.742 -4.804 -4.804 456 2HD2 ASN 24 1HD2 ASN 24 1.190 -5.212 -5.212 457 H ALA 25 H ALA 25 -3.615 -7.033 -7.033 458 HA ALA 25 HA ALA 25 -2.561 -8.541 -8.541 459 1HB ALA 25 3HB ALA 25 -3.971 -6.493 -6.493 460 2HB ALA 25 2HB ALA 25 -5.358 -7.424 -7.424 461 3HB ALA 25 1HB ALA 25 -4.552 -7.866 -7.866 462 H LEU 26 H LEU 26 -5.405 -8.981 -8.981 463 HA LEU 26 HA LEU 26 -6.123 -11.504 -11.504 464 1HB LEU 26 2HB LEU 26 -7.546 -9.775 -9.775 465 2HB LEU 26 1HB LEU 26 -6.983 -10.777 -10.777 466 HG LEU 26 HG LEU 26 -7.744 -12.780 -12.780 467 1HD1 LEU 26 2HD1 LEU 26 -8.088 -11.203 -11.203 468 2HD1 LEU 26 1HD1 LEU 26 -9.542 -10.645 -10.645 469 3HD1 LEU 26 3HD1 LEU 26 -9.400 -12.333 -12.333 470 1HD2 LEU 26 2HD2 LEU 26 -9.565 -10.829 -10.829 471 2HD2 LEU 26 1HD2 LEU 26 -8.927 -12.362 -12.362 472 3HD2 LEU 26 3HD2 LEU 26 -10.175 -12.351 -12.351 473 H LEU 27 H LEU 27 -4.160 -10.460 -10.460 474 HA LEU 27 HA LEU 27 -3.930 -12.931 -12.931 475 1HB LEU 27 2HB LEU 27 -2.185 -10.484 -10.484 476 2HB LEU 27 1HB LEU 27 -1.662 -11.917 -11.917 477 HG LEU 27 HG LEU 27 -4.382 -10.690 -10.690 478 1HD1 LEU 27 1HD1 LEU 27 -1.696 -9.852 -9.852 479 2HD1 LEU 27 3HD1 LEU 27 -3.101 -9.754 -9.754 480 3HD1 LEU 27 2HD1 LEU 27 -3.076 -8.854 -8.854 481 1HD2 LEU 27 3HD2 LEU 27 -2.536 -12.538 -12.538 482 2HD2 LEU 27 2HD2 LEU 27 -4.137 -12.907 -12.907 483 3HD2 LEU 27 1HD2 LEU 27 -3.967 -11.797 -11.797 484 H GLU 28 H GLU 28 -1.649 -11.383 -11.383 485 HA GLU 28 HA GLU 28 0.123 -13.539 -13.539 486 1HB GLU 28 2HB GLU 28 0.569 -11.228 -11.228 487 2HB GLU 28 1HB GLU 28 -0.572 -11.503 -11.503 488 1HG GLU 28 2HG GLU 28 0.872 -12.844 -12.844 489 2HG GLU 28 1HG GLU 28 1.502 -13.591 -13.591 490 H GLN 29 H GLN 29 -2.768 -12.711 -12.711 491 HA GLN 29 HA GLN 29 -2.616 -14.669 -14.669 492 1HB GLN 29 2HB GLN 29 -4.298 -12.774 -12.774 493 2HB GLN 29 1HB GLN 29 -5.191 -13.779 -13.779 494 1HG GLN 29 2HG GLN 29 -4.372 -15.080 -15.080 495 2HG GLN 29 1HG GLN 29 -5.637 -13.857 -13.857 496 1HE2 GLN 29 2HE2 GLN 29 -6.984 -17.336 -17.336 497 2HE2 GLN 29 1HE2 GLN 29 -5.812 -16.889 -16.889 498 H GLN 30 H GLN 30 -3.547 -14.926 -14.926 499 HA GLN 30 HA GLN 30 -4.489 -17.681 -17.681 500 1HB GLN 30 2HB GLN 30 -4.470 -15.818 -15.818 501 2HB GLN 30 1HB GLN 30 -4.949 -17.513 -17.513 502 1HG GLN 30 2HG GLN 30 -6.560 -16.969 -16.969 503 2HG GLN 30 1HG GLN 30 -6.279 -15.280 -15.280 504 1HE2 GLN 30 2HE2 GLN 30 -8.911 -17.355 -17.355 505 2HE2 GLN 30 1HE2 GLN 30 -8.345 -17.834 -17.834 506 H VAL 31 H VAL 31 -1.913 -15.824 -15.824 507 HA VAL 31 HA VAL 31 -0.664 -17.998 -17.998 508 HB VAL 31 HB VAL 31 0.595 -15.431 -15.431 509 1HG1 VAL 31 2HG1 VAL 31 2.184 -17.236 -17.236 510 2HG1 VAL 31 1HG1 VAL 31 1.403 -17.284 -17.284 511 3HG1 VAL 31 3HG1 VAL 31 2.256 -15.830 -15.830 512 1HG2 VAL 31 1HG2 VAL 31 -1.515 -15.632 -15.632 513 2HG2 VAL 31 3HG2 VAL 31 -0.330 -14.327 -14.327 514 3HG2 VAL 31 2HG2 VAL 31 -0.136 -15.701 -15.701 515 H ARG 32 H ARG 32 -0.458 -16.702 -16.702 516 HA ARG 32 HA ARG 32 1.909 -17.970 -17.970 517 1HB ARG 32 2HB ARG 32 0.967 -17.729 -17.729 518 2HB ARG 32 1HB ARG 32 0.876 -16.239 -16.239 519 1HG ARG 32 2HG ARG 32 -1.309 -16.239 -16.239 520 2HG ARG 32 1HG ARG 32 -1.506 -17.410 -17.410 521 1HD ARG 32 2HD ARG 32 -2.504 -18.393 -18.393 522 2HD ARG 32 1HD ARG 32 -0.968 -19.219 -19.219 523 HE ARG 32 HE ARG 32 -0.245 -18.337 -18.337 524 1HH1 ARG 32 1HH1 ARG 32 -3.028 -16.535 -16.535 525 2HH1 ARG 32 2HH1 ARG 32 -3.162 -15.615 -15.615 526 1HH2 ARG 32 1HH2 ARG 32 -0.455 -17.114 -17.114 527 2HH2 ARG 32 2HH2 ARG 32 -1.719 -15.937 -15.937 528 H ALA 33 H ALA 33 -1.385 -19.122 -19.122 529 HA ALA 33 HA ALA 33 -0.947 -21.579 -21.579 530 1HB ALA 33 1HB ALA 33 -3.201 -20.421 -20.421 531 2HB ALA 33 3HB ALA 33 -3.139 -21.070 -21.070 532 3HB ALA 33 2HB ALA 33 -3.159 -22.166 -22.166 533 H LEU 34 H LEU 34 -1.080 -20.608 -20.608 534 HA LEU 34 HA LEU 34 -0.299 -23.314 -23.314 535 1HB LEU 34 2HB LEU 34 -1.422 -20.917 -20.917 536 2HB LEU 34 1HB LEU 34 -0.470 -22.067 -22.067 537 HG LEU 34 HG LEU 34 -2.880 -22.618 -22.618 538 1HD1 LEU 34 2HD1 LEU 34 -0.966 -24.374 -24.374 539 2HD1 LEU 34 1HD1 LEU 34 -1.558 -24.707 -24.707 540 3HD1 LEU 34 3HD1 LEU 34 -2.623 -24.930 -24.930 541 1HD2 LEU 34 2HD2 LEU 34 -3.071 -21.719 -21.719 542 2HD2 LEU 34 1HD2 LEU 34 -4.191 -22.929 -22.929 543 3HD2 LEU 34 3HD2 LEU 34 -2.826 -23.427 -23.427 544 1HN NH2 35 1HT LEU 34 1.628 -21.503 -21.503 545 2HN NH2 35 2HT LEU 34 2.922 -21.294 -21.294 Start of MODEL 7 1 1H ACE 2 1HA ACE 2 8.680 22.921 22.921 2 2H ACE 2 2HA ACE 2 7.863 21.446 21.446 3 3H ACE 2 3HA ACE 2 8.998 22.253 22.253 4 H CYS 3 H CYS 3 6.073 21.573 21.573 5 HA CYS 3 HA CYS 3 4.854 24.234 24.234 6 1HB CYS 3 2HB CYS 3 3.652 21.499 21.499 7 2HB CYS 3 1HB CYS 3 2.773 23.027 23.027 8 H GLY 4 H GLY 4 5.591 21.401 21.401 9 1HA GLY 4 2HA GLY 4 6.529 22.622 22.622 10 2HA GLY 4 1HA GLY 4 4.781 22.718 22.718 11 H GLY 5 H GLY 5 4.431 21.276 21.276 12 1HA GLY 5 2HA GLY 5 5.772 18.824 18.824 13 2HA GLY 5 1HA GLY 5 4.207 19.242 19.242 14 H VAL 6 H VAL 6 2.978 19.712 19.712 15 HA VAL 6 HA VAL 6 1.947 17.132 17.132 16 HB VAL 6 HB VAL 6 0.715 19.204 19.204 17 1HG1 VAL 6 3HG1 VAL 6 2.756 20.426 20.426 18 2HG1 VAL 6 2HG1 VAL 6 2.598 19.489 19.489 19 3HG1 VAL 6 1HG1 VAL 6 1.314 20.595 20.595 20 1HG2 VAL 6 3HG2 VAL 6 0.628 16.865 16.865 21 2HG2 VAL 6 2HG2 VAL 6 -0.440 18.222 18.222 22 3HG2 VAL 6 1HG2 VAL 6 1.013 17.964 17.964 23 H GLN 7 H GLN 7 4.604 18.923 18.923 24 HA GLN 7 HA GLN 7 4.997 17.371 17.371 25 1HB GLN 7 2HB GLN 7 6.108 19.576 19.576 26 2HB GLN 7 1HB GLN 7 7.163 18.715 18.715 27 1HG GLN 7 2HG GLN 7 7.465 17.126 17.126 28 2HG GLN 7 1HG GLN 7 7.096 18.638 18.638 29 1HE2 GLN 7 2HE2 GLN 7 10.465 18.545 18.545 30 2HE2 GLN 7 1HE2 GLN 7 9.131 17.587 17.587 31 H ALA 8 H ALA 8 5.943 16.909 16.909 32 HA ALA 8 HA ALA 8 7.777 14.762 14.762 33 1HB ALA 8 2HB ALA 8 6.443 15.909 15.909 34 2HB ALA 8 1HB ALA 8 7.199 14.320 14.320 35 3HB ALA 8 3HB ALA 8 8.162 15.725 15.725 36 H GLU 9 H GLU 9 4.395 14.936 14.936 37 HA GLU 9 HA GLU 9 4.006 12.135 12.135 38 1HB GLU 9 2HB GLU 9 2.229 14.527 14.527 39 2HB GLU 9 1HB GLU 9 1.509 12.945 12.945 40 1HG GLU 9 2HG GLU 9 2.525 12.133 12.133 41 2HG GLU 9 1HG GLU 9 3.066 13.782 13.782 42 H GLU 10 H GLU 10 3.753 14.398 14.398 43 HA GLU 10 HA GLU 10 2.330 12.771 12.771 44 1HB GLU 10 2HB GLU 10 3.166 15.312 15.312 45 2HB GLU 10 1HB GLU 10 4.458 14.569 14.569 46 1HG GLU 10 2HG GLU 10 2.997 13.811 13.811 47 2HG GLU 10 1HG GLU 10 1.599 13.849 13.849 48 H GLN 11 H GLN 11 5.808 13.164 13.164 49 HA GLN 11 HA GLN 11 6.684 11.396 11.396 50 1HB GLN 11 2HB GLN 11 7.921 12.528 12.528 51 2HB GLN 11 1HB GLN 11 8.739 11.222 11.222 52 1HG GLN 11 2HG GLN 11 7.726 13.602 13.602 53 2HG GLN 11 1HG GLN 11 9.258 13.704 13.704 54 1HE2 GLN 11 2HE2 GLN 11 10.860 11.229 11.229 55 2HE2 GLN 11 1HE2 GLN 11 10.817 11.776 11.776 56 H LYS 12 H LYS 12 5.650 10.926 10.926 57 HA LYS 12 HA LYS 12 6.550 8.218 8.218 58 1HB LYS 12 2HB LYS 12 5.883 9.891 9.891 59 2HB LYS 12 1HB LYS 12 4.241 9.330 9.330 60 1HG LYS 12 2HG LYS 12 5.032 6.978 6.978 61 2HG LYS 12 1HG LYS 12 6.617 7.609 7.609 62 1HD LYS 12 2HD LYS 12 4.080 8.455 8.455 63 2HD LYS 12 1HD LYS 12 5.046 7.077 7.077 64 1HE LYS 12 2HE LYS 12 7.039 8.611 8.611 65 2HE LYS 12 1HE LYS 12 5.951 9.961 9.961 66 1HZ LYS 12 3HZ LYS 12 5.447 8.070 8.070 67 2HZ LYS 12 2HZ LYS 12 6.463 9.417 9.417 68 3HZ LYS 12 1HZ LYS 12 4.830 9.635 9.635 69 H LEU 13 H LEU 13 3.502 9.766 9.766 70 HA LEU 13 HA LEU 13 1.908 7.445 7.445 71 1HB LEU 13 2HB LEU 13 1.760 10.164 10.164 72 2HB LEU 13 1HB LEU 13 0.660 8.897 8.897 73 HG LEU 13 HG LEU 13 0.998 9.343 9.343 74 1HD1 LEU 13 1HD1 LEU 13 -0.741 11.030 11.030 75 2HD1 LEU 13 3HD1 LEU 13 -0.795 11.049 11.049 76 3HD1 LEU 13 2HD1 LEU 13 0.650 11.604 11.604 77 1HD2 LEU 13 3HD2 LEU 13 -0.456 7.579 7.579 78 2HD2 LEU 13 2HD2 LEU 13 -0.997 8.202 8.202 79 3HD2 LEU 13 1HD2 LEU 13 -1.615 8.907 8.907 80 H ILE 14 H ILE 14 4.048 8.992 8.992 81 HA ILE 14 HA ILE 14 3.340 7.254 7.254 82 HB ILE 14 HB ILE 14 5.813 8.970 8.970 83 1HG1 ILE 14 2HG1 ILE 14 3.290 9.650 9.650 84 2HG1 ILE 14 1HG1 ILE 14 3.515 10.110 10.110 85 1HG2 ILE 14 1HG2 ILE 14 4.507 7.652 7.652 86 2HG2 ILE 14 3HG2 ILE 14 5.730 8.917 8.917 87 3HG2 ILE 14 2HG2 ILE 14 6.136 7.375 7.375 88 1HD1 ILE 14 3HD1 ILE 14 5.392 10.838 10.838 89 2HD1 ILE 14 2HD1 ILE 14 4.209 11.926 11.926 90 3HD1 ILE 14 1HD1 ILE 14 5.565 11.329 11.329 91 H SER 15 H SER 15 6.229 7.535 7.535 92 HA SER 15 HA SER 15 7.582 5.288 5.288 93 1HB SER 15 2HB SER 15 8.459 7.110 7.110 94 2HB SER 15 1HB SER 15 7.727 6.169 6.169 95 HG SER 15 HG SER 15 9.557 5.123 5.123 96 H GLU 16 H GLU 16 5.038 5.586 5.586 97 HA GLU 16 HA GLU 16 5.268 2.938 2.938 98 1HB GLU 16 2HB GLU 16 4.096 4.842 4.842 99 2HB GLU 16 1HB GLU 16 2.801 4.688 4.688 100 1HG GLU 16 2HG GLU 16 2.706 2.208 2.208 101 2HG GLU 16 1HG GLU 16 3.677 2.678 2.678 102 H GLU 17 H GLU 17 3.280 4.443 4.443 103 HA GLU 17 HA GLU 17 1.685 2.189 2.189 104 1HB GLU 17 2HB GLU 17 2.411 4.711 4.711 105 2HB GLU 17 1HB GLU 17 1.687 3.407 3.407 106 1HG GLU 17 2HG GLU 17 -0.128 3.289 3.289 107 2HG GLU 17 1HG GLU 17 0.528 4.791 4.791 108 H ASP 18 H ASP 18 4.852 3.240 3.240 109 HA ASP 18 HA ASP 18 5.149 1.402 1.402 110 1HB ASP 18 2HB ASP 18 6.628 3.405 3.405 111 2HB ASP 18 1HB ASP 18 7.392 2.426 2.426 112 H LEU 19 H LEU 19 5.827 1.180 1.180 113 HA LEU 19 HA LEU 19 7.194 -1.290 -1.290 114 1HB LEU 19 2HB LEU 19 6.742 0.475 0.475 115 2HB LEU 19 1HB LEU 19 5.405 -0.620 -0.620 116 HG LEU 19 HG LEU 19 7.328 -2.453 -2.453 117 1HD1 LEU 19 3HD1 LEU 19 8.861 -0.288 -0.288 118 2HD1 LEU 19 2HD1 LEU 19 8.943 -0.358 -0.358 119 3HD1 LEU 19 1HD1 LEU 19 9.478 -1.736 -1.736 120 1HD2 LEU 19 2HD2 LEU 19 6.797 -0.766 -0.766 121 2HD2 LEU 19 1HD2 LEU 19 5.999 -2.272 -2.272 122 3HD2 LEU 19 3HD2 LEU 19 7.694 -2.282 -2.282 123 H LEU 20 H LEU 20 3.781 -0.459 -0.459 124 HA LEU 20 HA LEU 20 2.898 -3.176 -3.176 125 1HB LEU 20 2HB LEU 20 1.583 -0.549 -0.549 126 2HB LEU 20 1HB LEU 20 0.676 -2.012 -2.012 127 HG LEU 20 HG LEU 20 2.088 -1.916 -1.916 128 1HD1 LEU 20 3HD1 LEU 20 0.819 0.313 0.313 129 2HD1 LEU 20 2HD1 LEU 20 -0.639 -0.667 -0.667 130 3HD1 LEU 20 1HD1 LEU 20 0.485 -0.549 -0.549 131 1HD2 LEU 20 3HD2 LEU 20 -0.285 -3.215 -3.215 132 2HD2 LEU 20 2HD2 LEU 20 0.946 -3.912 -3.912 133 3HD2 LEU 20 1HD2 LEU 20 -0.351 -2.930 -2.930 134 H ARG 21 H ARG 21 3.475 -1.059 -1.059 135 HA ARG 21 HA ARG 21 2.132 -2.558 -2.558 136 1HB ARG 21 2HB ARG 21 4.361 -0.551 -0.551 137 2HB ARG 21 1HB ARG 21 3.953 -1.436 -1.436 138 1HG ARG 21 2HG ARG 21 1.916 -0.406 -0.406 139 2HG ARG 21 1HG ARG 21 1.679 -0.269 -0.269 140 1HD ARG 21 2HD ARG 21 2.043 1.943 1.943 141 2HD ARG 21 1HD ARG 21 3.284 1.563 1.563 142 HE ARG 21 HE ARG 21 4.331 0.664 0.664 143 1HH1 ARG 21 1HH1 ARG 21 3.043 3.719 3.719 144 2HH1 ARG 21 2HH1 ARG 21 4.051 4.659 4.659 145 1HH2 ARG 21 1HH2 ARG 21 5.628 1.928 1.928 146 2HH2 ARG 21 2HH2 ARG 21 5.503 3.654 3.654 147 H LYS 22 H LYS 22 5.398 -2.734 -2.734 148 HA LYS 22 HA LYS 22 6.282 -4.752 -4.752 149 1HB LYS 22 2HB LYS 22 8.242 -4.934 -4.934 150 2HB LYS 22 1HB LYS 22 7.935 -3.283 -3.283 151 1HG LYS 22 2HG LYS 22 7.046 -2.635 -2.635 152 2HG LYS 22 1HG LYS 22 6.732 -4.300 -4.300 153 1HD LYS 22 2HD LYS 22 9.565 -3.589 -3.589 154 2HD LYS 22 1HD LYS 22 8.859 -2.915 -2.915 155 1HE LYS 22 2HE LYS 22 8.637 -4.968 -4.968 156 2HE LYS 22 1HE LYS 22 8.340 -5.797 -5.797 157 1HZ LYS 22 2HZ LYS 22 10.712 -5.447 -5.447 158 2HZ LYS 22 1HZ LYS 22 10.951 -4.829 -4.829 159 3HZ LYS 22 3HZ LYS 22 10.472 -6.443 -6.443 160 H ARG 23 H ARG 23 4.672 -4.717 -4.717 161 HA ARG 23 HA ARG 23 5.272 -7.461 -7.461 162 1HB ARG 23 2HB ARG 23 4.716 -5.693 -5.693 163 2HB ARG 23 1HB ARG 23 3.055 -5.729 -5.729 164 1HG ARG 23 2HG ARG 23 3.102 -7.223 -7.223 165 2HG ARG 23 1HG ARG 23 3.110 -8.252 -8.252 166 1HD ARG 23 2HD ARG 23 5.490 -8.591 -8.591 167 2HD ARG 23 1HD ARG 23 5.626 -7.381 -7.381 168 HE ARG 23 HE ARG 23 3.872 -9.248 -9.248 169 1HH1 ARG 23 1HH1 ARG 23 7.131 -9.332 -9.332 170 2HH1 ARG 23 2HH1 ARG 23 7.602 -10.676 -10.676 171 1HH2 ARG 23 1HH2 ARG 23 4.528 -10.999 -10.999 172 2HH2 ARG 23 2HH2 ARG 23 6.143 -11.612 -11.612 173 H ARG 24 H ARG 24 2.504 -5.707 -5.707 174 HA ARG 24 HA ARG 24 0.754 -7.927 -7.927 175 1HB ARG 24 2HB ARG 24 -0.523 -6.586 -6.586 176 2HB ARG 24 1HB ARG 24 -0.091 -5.647 -5.647 177 1HG ARG 24 2HG ARG 24 1.836 -4.688 -4.688 178 2HG ARG 24 1HG ARG 24 1.377 -5.609 -5.609 179 1HD ARG 24 2HD ARG 24 -0.503 -3.680 -3.680 180 2HD ARG 24 1HD ARG 24 0.575 -3.190 -3.190 181 HE ARG 24 HE ARG 24 -1.868 -4.661 -4.661 182 1HH1 ARG 24 1HH1 ARG 24 1.341 -4.272 -4.272 183 2HH1 ARG 24 2HH1 ARG 24 0.870 -4.820 -4.820 184 1HH2 ARG 24 1HH2 ARG 24 -2.438 -5.368 -5.368 185 2HH2 ARG 24 2HH2 ARG 24 -1.250 -5.435 -5.435 186 H GLU 25 H GLU 25 3.143 -6.641 -6.641 187 HA GLU 25 HA GLU 25 2.439 -8.382 -8.382 188 1HB GLU 25 2HB GLU 25 4.636 -7.745 -7.745 189 2HB GLU 25 1HB GLU 25 3.708 -6.341 -6.341 190 1HG GLU 25 2HG GLU 25 5.000 -6.180 -6.180 191 2HG GLU 25 1HG GLU 25 5.844 -7.684 -7.684 192 H GLN 26 H GLN 26 4.586 -8.625 -8.625 193 HA GLN 26 HA GLN 26 5.920 -11.008 -11.008 194 1HB GLN 26 2HB GLN 26 6.543 -9.197 -9.197 195 2HB GLN 26 1HB GLN 26 5.759 -10.405 -10.405 196 1HG GLN 26 2HG GLN 26 7.708 -11.404 -11.404 197 2HG GLN 26 1HG GLN 26 8.367 -10.546 -10.546 198 1HE2 GLN 26 2HE2 GLN 26 8.251 -13.763 -13.763 199 2HE2 GLN 26 1HE2 GLN 26 9.269 -12.623 -12.623 200 H LEU 27 H LEU 27 3.131 -10.255 -10.255 201 HA LEU 27 HA LEU 27 2.710 -12.890 -12.890 202 1HB LEU 27 2HB LEU 27 0.938 -10.465 -10.465 203 2HB LEU 27 1HB LEU 27 0.318 -12.001 -12.001 204 HG LEU 27 HG LEU 27 2.849 -10.899 -10.899 205 1HD1 LEU 27 2HD1 LEU 27 0.036 -9.938 -9.938 206 2HD1 LEU 27 1HD1 LEU 27 1.368 -9.740 -9.740 207 3HD1 LEU 27 3HD1 LEU 27 1.438 -8.964 -8.964 208 1HD2 LEU 27 2HD2 LEU 27 0.601 -12.729 -12.729 209 2HD2 LEU 27 1HD2 LEU 27 2.342 -12.996 -12.996 210 3HD2 LEU 27 3HD2 LEU 27 1.545 -11.933 -11.933 211 H LYS 28 H LYS 28 1.586 -11.128 -11.128 212 HA LYS 28 HA LYS 28 -0.312 -13.034 -13.034 213 1HB LYS 28 2HB LYS 28 0.012 -10.620 -10.620 214 2HB LYS 28 1HB LYS 28 1.303 -11.266 -11.266 215 1HG LYS 28 2HG LYS 28 -0.272 -12.843 -12.843 216 2HG LYS 28 1HG LYS 28 -1.568 -12.244 -12.244 217 1HD LYS 28 2HD LYS 28 -1.972 -10.915 -10.915 218 2HD LYS 28 1HD LYS 28 -0.760 -9.902 -9.902 219 1HE LYS 28 2HE LYS 28 0.041 -10.068 -10.068 220 2HE LYS 28 1HE LYS 28 0.962 -11.307 -11.307 221 1HZ LYS 28 3HZ LYS 28 -1.608 -11.949 -11.949 222 2HZ LYS 28 2HZ LYS 28 -0.162 -11.932 -11.932 223 3HZ LYS 28 1HZ LYS 28 -0.341 -12.995 -12.995 224 H HIS 29 H HIS 29 3.159 -12.703 -12.703 225 HA HIS 29 HA HIS 29 3.451 -14.665 -14.665 226 1HB HIS 29 2HB HIS 29 5.432 -13.688 -13.688 227 2HB HIS 29 1HB HIS 29 5.839 -14.690 -14.690 228 HD1 HIS 29 HD1 HIS 29 3.764 -13.137 -13.137 229 HD2 HIS 29 HD2 HIS 29 6.803 -11.416 -11.416 230 HE1 HIS 29 HE1 HIS 29 4.311 -10.921 -10.921 231 H LYS 30 H LYS 30 3.253 -14.807 -14.807 232 HA LYS 30 HA LYS 30 4.146 -17.540 -17.540 233 1HB LYS 30 2HB LYS 30 4.169 -15.701 -15.701 234 2HB LYS 30 1HB LYS 30 2.482 -16.155 -16.155 235 1HG LYS 30 2HG LYS 30 3.056 -18.396 -18.396 236 2HG LYS 30 1HG LYS 30 4.701 -18.206 -18.206 237 1HD LYS 30 2HD LYS 30 3.767 -16.406 -16.406 238 2HD LYS 30 1HD LYS 30 4.224 -18.066 -18.066 239 1HE LYS 30 2HE LYS 30 6.380 -17.622 -17.622 240 2HE LYS 30 1HE LYS 30 5.931 -15.917 -15.917 241 1HZ LYS 30 1HZ LYS 30 5.691 -16.255 -16.255 242 2HZ LYS 30 3HZ LYS 30 6.535 -17.710 -17.710 243 3HZ LYS 30 2HZ LYS 30 7.272 -16.233 -16.233 244 H LEU 31 H LEU 31 0.999 -15.895 -15.895 245 HA LEU 31 HA LEU 31 -0.502 -18.315 -18.315 246 1HB LEU 31 2HB LEU 31 -1.145 -15.436 -15.436 247 2HB LEU 31 1HB LEU 31 -2.383 -16.628 -16.628 248 HG LEU 31 HG LEU 31 -0.920 -16.623 -16.623 249 1HD1 LEU 31 1HD1 LEU 31 -3.492 -15.246 -15.246 250 2HD1 LEU 31 3HD1 LEU 31 -3.075 -15.593 -15.593 251 3HD1 LEU 31 2HD1 LEU 31 -2.061 -14.511 -14.511 252 1HD2 LEU 31 3HD2 LEU 31 -3.338 -18.004 -18.004 253 2HD2 LEU 31 2HD2 LEU 31 -1.944 -18.721 -18.721 254 3HD2 LEU 31 1HD2 LEU 31 -3.147 -17.832 -17.832 255 H GLU 32 H GLU 32 0.044 -16.061 -16.061 256 HA GLU 32 HA GLU 32 -1.117 -18.036 -18.036 257 1HB GLU 32 2HB GLU 32 -0.372 -15.125 -15.125 258 2HB GLU 32 1HB GLU 32 -0.966 -16.163 -16.163 259 1HG GLU 32 2HG GLU 32 -2.918 -16.675 -16.675 260 2HG GLU 32 1HG GLU 32 -2.417 -15.155 -15.155 261 H GLN 33 H GLN 33 1.411 -18.597 -18.597 262 HA GLN 33 HA GLN 33 3.611 -17.892 -17.892 263 1HB GLN 33 2HB GLN 33 3.535 -19.112 -19.112 264 2HB GLN 33 1HB GLN 33 3.435 -20.575 -20.575 265 1HG GLN 33 2HG GLN 33 5.510 -18.566 -18.566 266 2HG GLN 33 1HG GLN 33 5.790 -19.516 -19.516 267 1HE2 GLN 33 2HE2 GLN 33 5.617 -22.651 -22.651 268 2HE2 GLN 33 1HE2 GLN 33 4.826 -22.012 -22.012 269 H LEU 34 H LEU 34 1.172 -20.401 -20.401 270 HA LEU 34 HA LEU 34 2.505 -21.749 -21.749 271 1HB LEU 34 2HB LEU 34 -0.221 -22.035 -22.035 272 2HB LEU 34 1HB LEU 34 0.260 -22.950 -22.950 273 HG LEU 34 HG LEU 34 2.020 -22.915 -22.915 274 1HD1 LEU 34 3HD1 LEU 34 -0.434 -24.617 -24.617 275 2HD1 LEU 34 2HD1 LEU 34 0.845 -25.087 -25.087 276 3HD1 LEU 34 1HD1 LEU 34 -0.084 -23.618 -23.618 277 1HD2 LEU 34 2HD2 LEU 34 2.684 -23.836 -23.836 278 2HD2 LEU 34 1HD2 LEU 34 2.898 -24.921 -24.921 279 3HD2 LEU 34 3HD2 LEU 34 1.511 -25.117 -25.117 280 1HN NH2 35 1HT LEU 34 -0.273 -19.503 -19.503 281 2HN NH2 35 2HT LEU 34 -0.373 -19.161 -19.161 282 1H ACE 2 1HA ACE 2 4.878 26.006 26.006 283 2H ACE 2 2HA ACE 2 4.823 26.942 26.942 284 3H ACE 2 3HA ACE 2 3.868 27.447 27.447 285 H CYS 3 H CYS 3 4.286 24.153 24.153 286 HA CYS 3 HA CYS 3 2.782 22.589 22.589 287 1HB CYS 3 2HB CYS 3 1.254 25.015 25.015 288 2HB CYS 3 1HB CYS 3 1.005 23.350 23.350 289 H GLY 4 H GLY 4 0.660 21.675 21.675 290 1HA GLY 4 2HA GLY 4 -1.378 22.836 22.836 291 2HA GLY 4 1HA GLY 4 -0.246 22.113 22.113 292 H GLY 5 H GLY 5 -3.049 21.535 21.535 293 1HA GLY 5 2HA GLY 5 -4.314 19.647 19.647 294 2HA GLY 5 1HA GLY 5 -3.125 18.777 18.777 295 H MET 6 H MET 6 -3.412 20.267 20.267 296 HA MET 6 HA MET 6 -1.483 18.458 18.458 297 1HB MET 6 2HB MET 6 -1.877 20.805 20.805 298 2HB MET 6 1HB MET 6 -3.432 20.261 20.261 299 1HG MET 6 2HG MET 6 -2.167 18.465 18.465 300 2HG MET 6 1HG MET 6 -0.679 19.288 19.288 301 1HE MET 6 3HE MET 6 -3.450 18.835 18.835 302 2HE MET 6 2HE MET 6 -1.960 18.796 18.796 303 3HE MET 6 1HE MET 6 -3.194 19.996 19.996 304 H ARG 7 H ARG 7 -4.903 19.062 19.062 305 HA ARG 7 HA ARG 7 -5.194 16.558 16.558 306 1HB ARG 7 2HB ARG 7 -7.644 17.122 17.122 307 2HB ARG 7 1HB ARG 7 -6.623 18.375 18.375 308 1HG ARG 7 2HG ARG 7 -6.777 19.744 19.744 309 2HG ARG 7 1HG ARG 7 -7.359 18.415 18.415 310 1HD ARG 7 2HD ARG 7 -9.357 18.364 18.364 311 2HD ARG 7 1HD ARG 7 -8.838 19.998 19.998 312 HE ARG 7 HE ARG 7 -10.186 19.160 19.160 313 1HH1 ARG 7 1HH1 ARG 7 -7.926 21.483 21.483 314 2HH1 ARG 7 2HH1 ARG 7 -8.272 22.677 22.677 315 1HH2 ARG 7 1HH2 ARG 7 -10.606 20.745 20.745 316 2HH2 ARG 7 2HH2 ARG 7 -9.776 22.263 22.263 317 H ARG 8 H ARG 8 -5.715 17.660 17.660 318 HA ARG 8 HA ARG 8 -7.370 15.546 15.546 319 1HB ARG 8 2HB ARG 8 -6.920 17.698 17.698 320 2HB ARG 8 1HB ARG 8 -5.335 17.048 17.048 321 1HG ARG 8 2HG ARG 8 -6.544 16.345 16.345 322 2HG ARG 8 1HG ARG 8 -6.781 14.956 14.956 323 1HD ARG 8 2HD ARG 8 -8.978 15.381 15.381 324 2HD ARG 8 1HD ARG 8 -8.838 16.404 16.404 325 HE ARG 8 HE ARG 8 -9.124 18.236 18.236 326 1HH1 ARG 8 1HH1 ARG 8 -8.056 15.516 15.516 327 2HH1 ARG 8 2HH1 ARG 8 -8.220 16.366 16.366 328 1HH2 ARG 8 1HH2 ARG 8 -9.323 19.309 19.309 329 2HH2 ARG 8 2HH2 ARG 8 -8.931 18.496 18.496 330 H LYS 9 H LYS 9 -3.853 15.960 15.960 331 HA LYS 9 HA LYS 9 -3.309 13.433 13.433 332 1HB LYS 9 2HB LYS 9 -1.789 15.561 15.561 333 2HB LYS 9 1HB LYS 9 -1.316 14.857 14.857 334 1HG LYS 9 2HG LYS 9 -0.241 13.080 13.080 335 2HG LYS 9 1HG LYS 9 -1.356 13.023 13.023 336 1HD LYS 9 2HD LYS 9 0.400 15.425 15.425 337 2HD LYS 9 1HD LYS 9 1.147 13.916 13.916 338 1HE LYS 9 2HE LYS 9 -0.905 13.783 13.783 339 2HE LYS 9 1HE LYS 9 -1.021 15.518 15.518 340 1HZ LYS 9 3HZ LYS 9 1.497 14.191 14.191 341 2HZ LYS 9 2HZ LYS 9 0.390 14.840 14.840 342 3HZ LYS 9 1HZ LYS 9 1.154 15.853 15.853 343 H ASN 10 H ASN 10 -3.296 14.656 14.656 344 HA ASN 10 HA ASN 10 -2.344 12.298 12.298 345 1HB ASN 10 2HB ASN 10 -3.890 14.689 14.689 346 2HB ASN 10 1HB ASN 10 -3.700 13.296 13.296 347 1HD2 ASN 10 2HD2 ASN 10 -0.775 15.745 15.745 348 2HD2 ASN 10 1HD2 ASN 10 -2.449 16.023 16.023 349 H ASP 11 H ASP 11 -5.601 13.436 13.436 350 HA ASP 11 HA ASP 11 -7.038 11.381 11.381 351 1HB ASP 11 2HB ASP 11 -7.638 13.336 13.336 352 2HB ASP 11 1HB ASP 11 -8.733 11.971 11.971 353 H THR 12 H THR 12 -5.500 11.583 11.583 354 HA THR 12 HA THR 12 -6.666 9.178 9.178 355 HB THR 12 HB THR 12 -4.058 10.375 10.375 356 HG1 THR 12 HG1 THR 12 -5.275 12.124 12.124 357 1HG2 THR 12 2HG2 THR 12 -6.211 8.625 8.625 358 2HG2 THR 12 1HG2 THR 12 -5.324 9.680 9.680 359 3HG2 THR 12 3HG2 THR 12 -4.460 8.474 8.474 360 H HIS 13 H HIS 13 -3.785 9.984 9.984 361 HA HIS 13 HA HIS 13 -2.467 7.469 7.469 362 1HB HIS 13 2HB HIS 13 -2.151 9.696 9.696 363 2HB HIS 13 1HB HIS 13 -1.177 8.227 8.227 364 HD1 HIS 13 HD1 HIS 13 -0.090 7.660 7.660 365 HD2 HIS 13 HD2 HIS 13 -0.937 11.627 11.627 366 HE1 HIS 13 HE1 HIS 13 1.272 9.088 9.088 367 H GLN 14 H GLN 14 -4.823 8.744 8.744 368 HA GLN 14 HA GLN 14 -4.601 6.686 6.686 369 1HB GLN 14 2HB GLN 14 -5.806 9.021 9.021 370 2HB GLN 14 1HB GLN 14 -7.188 8.109 8.109 371 1HG GLN 14 2HG GLN 14 -7.040 6.552 6.552 372 2HG GLN 14 1HG GLN 14 -5.578 7.350 7.350 373 1HE2 GLN 14 2HE2 GLN 14 -7.745 9.240 9.240 374 2HE2 GLN 14 1HE2 GLN 14 -6.537 8.051 8.051 375 H GLN 15 H GLN 15 -6.945 7.224 7.224 376 HA GLN 15 HA GLN 15 -8.385 4.826 4.826 377 1HB GLN 15 2HB GLN 15 -8.875 6.937 6.937 378 2HB GLN 15 1HB GLN 15 -8.035 5.995 5.995 379 1HG GLN 15 2HG GLN 15 -10.175 5.201 5.201 380 2HG GLN 15 1HG GLN 15 -9.643 4.067 4.067 381 1HE2 GLN 15 2HE2 GLN 15 -12.922 5.873 5.873 382 2HE2 GLN 15 1HE2 GLN 15 -12.413 5.224 5.224 383 H ASP 16 H ASP 16 -5.587 5.614 5.614 384 HA ASP 16 HA ASP 16 -5.404 3.137 3.137 385 1HB ASP 16 2HB ASP 16 -4.108 5.438 5.438 386 2HB ASP 16 1HB ASP 16 -2.911 4.626 4.626 387 H ILE 17 H ILE 17 -3.980 4.310 4.310 388 HA ILE 17 HA ILE 17 -2.344 2.102 2.102 389 HB ILE 17 HB ILE 17 -3.661 4.241 4.241 390 1HG1 ILE 17 2HG1 ILE 17 -0.759 3.423 3.423 391 2HG1 ILE 17 1HG1 ILE 17 -1.542 4.552 4.552 392 1HG2 ILE 17 1HG2 ILE 17 -2.440 1.698 1.698 393 2HG2 ILE 17 3HG2 ILE 17 -2.150 3.200 3.200 394 3HG2 ILE 17 2HG2 ILE 17 -3.799 2.624 2.624 395 1HD1 ILE 17 1HD1 ILE 17 -1.707 4.986 4.986 396 2HD1 ILE 17 3HD1 ILE 17 -0.282 5.511 5.511 397 3HD1 ILE 17 2HD1 ILE 17 -1.869 6.166 6.166 398 H ASP 18 H ASP 18 -5.417 2.829 2.829 399 HA ASP 18 HA ASP 18 -5.849 0.461 0.461 400 1HB ASP 18 2HB ASP 18 -7.636 2.586 2.586 401 2HB ASP 18 1HB ASP 18 -8.408 1.057 1.057 402 H ASP 19 H ASP 19 -6.276 1.113 1.113 403 HA ASP 19 HA ASP 19 -7.774 -1.289 -1.289 404 1HB ASP 19 2HB ASP 19 -7.837 0.799 0.799 405 2HB ASP 19 1HB ASP 19 -6.206 0.398 0.398 406 H LEU 20 H LEU 20 -4.401 -0.283 -0.283 407 HA LEU 20 HA LEU 20 -3.464 -2.717 -2.717 408 1HB LEU 20 2HB LEU 20 -1.964 -0.533 -0.533 409 2HB LEU 20 1HB LEU 20 -1.216 -1.843 -1.843 410 HG LEU 20 HG LEU 20 -3.283 -0.136 -0.136 411 1HD1 LEU 20 1HD1 LEU 20 -0.382 0.607 0.607 412 2HD1 LEU 20 3HD1 LEU 20 -1.412 1.372 1.372 413 3HD1 LEU 20 2HD1 LEU 20 -1.803 1.521 1.521 414 1HD2 LEU 20 2HD2 LEU 20 -0.895 -1.799 -1.799 415 2HD2 LEU 20 1HD2 LEU 20 -2.564 -1.939 -1.939 416 3HD2 LEU 20 3HD2 LEU 20 -1.559 -0.601 -0.601 417 H LYS 21 H LYS 21 -3.821 -1.464 -1.464 418 HA LYS 21 HA LYS 21 -2.326 -3.557 -3.557 419 1HB LYS 21 2HB LYS 21 -2.745 -1.283 -1.283 420 2HB LYS 21 1HB LYS 21 -4.420 -1.771 -1.771 421 1HG LYS 21 2HG LYS 21 -3.631 -2.496 -2.496 422 2HG LYS 21 1HG LYS 21 -3.136 -3.907 -3.907 423 1HD LYS 21 2HD LYS 21 -1.244 -1.622 -1.622 424 2HD LYS 21 1HD LYS 21 -1.420 -2.448 -2.448 425 1HE LYS 21 2HE LYS 21 -1.168 -4.219 -4.219 426 2HE LYS 21 1HE LYS 21 0.271 -3.284 -3.284 427 1HZ LYS 21 1HZ LYS 21 0.047 -4.094 -4.094 428 2HZ LYS 21 3HZ LYS 21 -1.245 -5.080 -5.080 429 3HZ LYS 21 2HZ LYS 21 0.311 -5.349 -5.349 430 H ARG 22 H ARG 22 -5.787 -2.878 -2.878 431 HA ARG 22 HA ARG 22 -6.773 -5.111 -5.111 432 1HB ARG 22 2HB ARG 22 -8.117 -3.122 -3.122 433 2HB ARG 22 1HB ARG 22 -8.085 -3.852 -3.852 434 1HG ARG 22 2HG ARG 22 -9.515 -5.545 -5.545 435 2HG ARG 22 1HG ARG 22 -8.903 -5.629 -5.629 436 1HD ARG 22 2HD ARG 22 -10.015 -3.295 -3.295 437 2HD ARG 22 1HD ARG 22 -10.913 -3.715 -3.715 438 HE ARG 22 HE ARG 22 -11.030 -5.806 -5.806 439 1HH1 ARG 22 1HH1 ARG 22 -12.366 -2.692 -2.692 440 2HH1 ARG 22 2HH1 ARG 22 -13.863 -2.977 -2.977 441 1HH2 ARG 22 1HH2 ARG 22 -12.995 -6.135 -6.135 442 2HH2 ARG 22 2HH2 ARG 22 -14.217 -4.907 -4.907 443 H GLN 23 H GLN 23 -5.756 -4.701 -4.701 444 HA GLN 23 HA GLN 23 -6.667 -7.213 -7.213 445 1HB GLN 23 2HB GLN 23 -5.975 -5.283 -5.283 446 2HB GLN 23 1HB GLN 23 -4.300 -5.631 -5.631 447 1HG GLN 23 2HG GLN 23 -4.810 -6.722 -6.722 448 2HG GLN 23 1HG GLN 23 -4.614 -7.957 -7.957 449 1HE2 GLN 23 2HE2 GLN 23 -7.902 -9.157 -9.157 450 2HE2 GLN 23 1HE2 GLN 23 -6.365 -9.364 -9.364 451 H ASN 24 H ASN 24 -3.498 -6.122 -6.122 452 HA ASN 24 HA ASN 24 -2.280 -8.707 -8.707 453 1HB ASN 24 2HB ASN 24 -1.498 -6.097 -6.097 454 2HB ASN 24 1HB ASN 24 -0.585 -7.553 -7.553 455 1HD2 ASN 24 1HD2 ASN 24 0.413 -5.270 -5.270 456 2HD2 ASN 24 2HD2 ASN 24 0.790 -5.880 -5.880 457 H ALA 25 H ALA 25 -4.044 -7.008 -7.008 458 HA ALA 25 HA ALA 25 -3.269 -8.511 -8.511 459 1HB ALA 25 2HB ALA 25 -4.613 -6.413 -6.413 460 2HB ALA 25 1HB ALA 25 -5.998 -7.313 -7.313 461 3HB ALA 25 3HB ALA 25 -5.310 -7.723 -7.723 462 H LEU 26 H LEU 26 -6.301 -8.857 -8.857 463 HA LEU 26 HA LEU 26 -7.037 -11.326 -11.326 464 1HB LEU 26 2HB LEU 26 -8.547 -11.548 -11.548 465 2HB LEU 26 1HB LEU 26 -8.667 -9.973 -9.973 466 HG LEU 26 HG LEU 26 -6.681 -9.482 -9.482 467 1HD1 LEU 26 1HD1 LEU 26 -8.602 -11.446 -11.446 468 2HD1 LEU 26 3HD1 LEU 26 -7.411 -10.475 -10.475 469 3HD1 LEU 26 2HD1 LEU 26 -6.881 -11.712 -11.712 470 1HD2 LEU 26 3HD2 LEU 26 -8.773 -8.171 -8.171 471 2HD2 LEU 26 2HD2 LEU 26 -8.390 -8.316 -8.316 472 3HD2 LEU 26 1HD2 LEU 26 -9.655 -9.320 -9.320 473 H LEU 27 H LEU 27 -4.944 -10.519 -10.519 474 HA LEU 27 HA LEU 27 -4.803 -13.147 -13.147 475 1HB LEU 27 2HB LEU 27 -3.090 -10.682 -10.682 476 2HB LEU 27 1HB LEU 27 -2.616 -12.206 -12.206 477 HG LEU 27 HG LEU 27 -5.349 -10.983 -10.983 478 1HD1 LEU 27 3HD1 LEU 27 -3.400 -9.484 -9.484 479 2HD1 LEU 27 2HD1 LEU 27 -3.003 -10.747 -10.747 480 3HD1 LEU 27 1HD1 LEU 27 -4.560 -9.923 -9.923 481 1HD2 LEU 27 1HD2 LEU 27 -4.483 -13.491 -13.491 482 2HD2 LEU 27 3HD2 LEU 27 -5.658 -12.661 -12.661 483 3HD2 LEU 27 2HD2 LEU 27 -3.957 -12.694 -12.694 484 H GLU 28 H GLU 28 -2.547 -11.280 -11.280 485 HA GLU 28 HA GLU 28 -0.641 -13.299 -13.299 486 1HB GLU 28 2HB GLU 28 -0.339 -10.898 -10.898 487 2HB GLU 28 1HB GLU 28 -1.426 -11.149 -11.149 488 1HG GLU 28 2HG GLU 28 0.121 -12.341 -12.341 489 2HG GLU 28 1HG GLU 28 0.804 -13.091 -13.091 490 H GLN 29 H GLN 29 -3.531 -12.478 -12.478 491 HA GLN 29 HA GLN 29 -3.210 -14.289 -14.289 492 1HB GLN 29 2HB GLN 29 -5.507 -12.872 -12.872 493 2HB GLN 29 1HB GLN 29 -5.896 -14.280 -14.280 494 1HG GLN 29 2HG GLN 29 -5.879 -12.316 -12.316 495 2HG GLN 29 1HG GLN 29 -4.484 -13.317 -13.317 496 1HE2 GLN 29 2HE2 GLN 29 -2.106 -10.978 -10.978 497 2HE2 GLN 29 1HE2 GLN 29 -2.349 -12.615 -12.615 498 H GLN 30 H GLN 30 -4.323 -14.783 -14.783 499 HA GLN 30 HA GLN 30 -5.183 -17.517 -17.517 500 1HB GLN 30 2HB GLN 30 -6.133 -15.776 -15.776 501 2HB GLN 30 1HB GLN 30 -4.861 -16.473 -16.473 502 1HG GLN 30 2HG GLN 30 -6.510 -18.001 -18.001 503 2HG GLN 30 1HG GLN 30 -5.899 -18.745 -18.745 504 1HE2 GLN 30 2HE2 GLN 30 -9.223 -18.592 -18.592 505 2HE2 GLN 30 1HE2 GLN 30 -7.936 -19.594 -19.594 506 H VAL 31 H VAL 31 -2.499 -15.777 -15.777 507 HA VAL 31 HA VAL 31 -1.211 -18.063 -18.063 508 HB VAL 31 HB VAL 31 -0.024 -15.391 -15.391 509 1HG1 VAL 31 2HG1 VAL 31 0.926 -17.625 -17.625 510 2HG1 VAL 31 1HG1 VAL 31 1.610 -16.000 -16.000 511 3HG1 VAL 31 3HG1 VAL 31 1.737 -16.982 -16.982 512 1HG2 VAL 31 2HG2 VAL 31 -2.040 -15.802 -15.802 513 2HG2 VAL 31 1HG2 VAL 31 -0.864 -14.492 -14.492 514 3HG2 VAL 31 3HG2 VAL 31 -0.612 -15.974 -15.974 515 H ARG 32 H ARG 32 -1.137 -16.460 -16.460 516 HA ARG 32 HA ARG 32 1.197 -17.702 -17.702 517 1HB ARG 32 2HB ARG 32 -0.351 -15.726 -15.726 518 2HB ARG 32 1HB ARG 32 -1.044 -17.055 -17.055 519 1HG ARG 32 2HG ARG 32 0.680 -16.440 -16.440 520 2HG ARG 32 1HG ARG 32 1.513 -17.638 -17.638 521 1HD ARG 32 2HD ARG 32 3.008 -15.875 -15.875 522 2HD ARG 32 1HD ARG 32 2.002 -15.556 -15.556 523 HE ARG 32 HE ARG 32 1.285 -13.617 -13.617 524 1HH1 ARG 32 1HH1 ARG 32 2.601 -15.789 -15.789 525 2HH1 ARG 32 2HH1 ARG 32 2.463 -14.633 -14.633 526 1HH2 ARG 32 1HH2 ARG 32 1.120 -12.142 -12.142 527 2HH2 ARG 32 2HH2 ARG 32 1.632 -12.586 -12.586 528 H ALA 33 H ALA 33 -2.249 -18.544 -18.544 529 HA ALA 33 HA ALA 33 -1.965 -20.828 -20.828 530 1HB ALA 33 2HB ALA 33 -4.053 -19.946 -19.946 531 2HB ALA 33 1HB ALA 33 -4.160 -21.521 -21.521 532 3HB ALA 33 3HB ALA 33 -4.169 -20.048 -20.048 533 H LEU 34 H LEU 34 -2.227 -20.538 -20.538 534 HA LEU 34 HA LEU 34 -1.417 -23.337 -23.337 535 1HB LEU 34 2HB LEU 34 -2.663 -21.285 -21.285 536 2HB LEU 34 1HB LEU 34 -1.670 -22.523 -22.523 537 HG LEU 34 HG LEU 34 -3.025 -24.199 -24.199 538 1HD1 LEU 34 3HD1 LEU 34 -4.571 -21.637 -21.637 539 2HD1 LEU 34 2HD1 LEU 34 -5.436 -23.172 -23.172 540 3HD1 LEU 34 1HD1 LEU 34 -4.241 -22.873 -22.873 541 1HD2 LEU 34 3HD2 LEU 34 -3.851 -22.729 -22.729 542 2HD2 LEU 34 2HD2 LEU 34 -3.471 -24.438 -24.438 543 3HD2 LEU 34 1HD2 LEU 34 -5.034 -23.810 -23.810 544 1HN NH2 35 1HT LEU 34 -0.427 -20.508 -20.508 545 2HN NH2 35 2HT LEU 34 1.234 -20.844 -20.844 Start of MODEL 8 1 1H ACE 2 1HA ACE 2 -1.640 28.469 28.469 2 2H ACE 2 2HA ACE 2 -2.063 27.889 27.889 3 3H ACE 2 3HA ACE 2 -2.751 27.112 27.112 4 H CYS 3 H CYS 3 -1.939 25.074 25.074 5 HA CYS 3 HA CYS 3 -0.427 23.341 23.341 6 1HB CYS 3 2HB CYS 3 0.845 25.343 25.343 7 2HB CYS 3 1HB CYS 3 1.784 23.941 23.941 8 H GLY 4 H GLY 4 2.114 22.958 22.958 9 1HA GLY 4 2HA GLY 4 4.046 23.704 23.704 10 2HA GLY 4 1HA GLY 4 2.975 24.734 24.734 11 H GLY 5 H GLY 5 4.673 21.889 21.889 12 1HA GLY 5 2HA GLY 5 4.841 20.540 20.540 13 2HA GLY 5 1HA GLY 5 3.157 20.912 20.912 14 H VAL 6 H VAL 6 2.276 20.437 20.437 15 HA VAL 6 HA VAL 6 1.592 17.709 17.709 16 HB VAL 6 HB VAL 6 0.252 19.349 19.349 17 1HG1 VAL 6 2HG1 VAL 6 2.476 20.367 20.367 18 2HG1 VAL 6 1HG1 VAL 6 2.204 19.191 19.191 19 3HG1 VAL 6 3HG1 VAL 6 0.986 20.419 20.419 20 1HG2 VAL 6 1HG2 VAL 6 0.629 16.725 16.725 21 2HG2 VAL 6 3HG2 VAL 6 -0.540 17.753 17.753 22 3HG2 VAL 6 2HG2 VAL 6 1.046 17.464 17.464 23 H GLN 7 H GLN 7 4.242 19.366 19.366 24 HA GLN 7 HA GLN 7 5.126 17.299 17.299 25 1HB GLN 7 2HB GLN 7 6.557 19.590 19.590 26 2HB GLN 7 1HB GLN 7 7.405 18.445 18.445 27 1HG GLN 7 2HG GLN 7 6.152 19.059 19.059 28 2HG GLN 7 1HG GLN 7 4.889 19.818 19.818 29 1HE2 GLN 7 2HE2 GLN 7 6.464 22.955 22.955 30 2HE2 GLN 7 1HE2 GLN 7 5.061 22.052 22.052 31 H ALA 8 H ALA 8 5.581 17.889 17.889 32 HA ALA 8 HA ALA 8 7.580 15.802 15.802 33 1HB ALA 8 1HB ALA 8 7.477 17.893 17.893 34 2HB ALA 8 3HB ALA 8 6.056 17.187 17.187 35 3HB ALA 8 2HB ALA 8 7.616 16.371 16.371 36 H GLU 9 H GLU 9 4.215 16.321 16.321 37 HA GLU 9 HA GLU 9 3.845 13.783 13.783 38 1HB GLU 9 2HB GLU 9 2.341 15.935 15.935 39 2HB GLU 9 1HB GLU 9 1.584 15.207 15.207 40 1HG GLU 9 2HG GLU 9 1.397 13.062 13.062 41 2HG GLU 9 1HG GLU 9 1.792 14.067 14.067 42 H GLU 10 H GLU 10 3.442 14.945 14.945 43 HA GLU 10 HA GLU 10 2.204 12.573 12.573 44 1HB GLU 10 2HB GLU 10 2.166 14.863 14.863 45 2HB GLU 10 1HB GLU 10 3.828 14.553 14.553 46 1HG GLU 10 2HG GLU 10 3.200 12.723 12.723 47 2HG GLU 10 1HG GLU 10 1.627 12.571 12.571 48 H GLN 11 H GLN 11 5.514 13.652 13.652 49 HA GLN 11 HA GLN 11 6.801 11.754 11.754 50 1HB GLN 11 2HB GLN 11 7.887 13.772 13.772 51 2HB GLN 11 1HB GLN 11 7.887 12.906 12.906 52 1HG GLN 11 2HG GLN 11 9.200 11.081 11.081 53 2HG GLN 11 1HG GLN 11 9.223 11.972 11.972 54 1HE2 GLN 11 2HE2 GLN 11 11.776 13.010 13.010 55 2HE2 GLN 11 1HE2 GLN 11 10.660 11.747 11.747 56 H LYS 12 H LYS 12 5.549 11.589 11.589 57 HA LYS 12 HA LYS 12 6.791 9.071 9.071 58 1HB LYS 12 2HB LYS 12 5.842 10.917 10.917 59 2HB LYS 12 1HB LYS 12 4.316 10.061 10.061 60 1HG LYS 12 2HG LYS 12 5.300 7.984 7.984 61 2HG LYS 12 1HG LYS 12 6.897 8.730 8.730 62 1HD LYS 12 2HD LYS 12 6.048 10.320 10.320 63 2HD LYS 12 1HD LYS 12 4.477 9.519 9.519 64 1HE LYS 12 2HE LYS 12 5.523 7.403 7.403 65 2HE LYS 12 1HE LYS 12 7.098 8.195 8.195 66 1HZ LYS 12 1HZ LYS 12 5.901 9.841 9.841 67 2HZ LYS 12 3HZ LYS 12 4.772 8.590 8.590 68 3HZ LYS 12 2HZ LYS 12 6.400 8.337 8.337 69 H LEU 13 H LEU 13 3.663 10.128 10.128 70 HA LEU 13 HA LEU 13 2.318 7.646 7.646 71 1HB LEU 13 2HB LEU 13 1.939 10.093 10.093 72 2HB LEU 13 1HB LEU 13 0.946 8.656 8.656 73 HG LEU 13 HG LEU 13 1.287 9.998 9.998 74 1HD1 LEU 13 1HD1 LEU 13 0.212 11.513 11.513 75 2HD1 LEU 13 3HD1 LEU 13 -1.014 10.276 10.276 76 3HD1 LEU 13 2HD1 LEU 13 -0.878 11.046 11.046 77 1HD2 LEU 13 1HD2 LEU 13 -0.449 7.806 7.806 78 2HD2 LEU 13 3HD2 LEU 13 0.540 7.785 7.785 79 3HD2 LEU 13 2HD2 LEU 13 -0.959 8.714 8.714 80 H ILE 14 H ILE 14 4.283 9.119 9.119 81 HA ILE 14 HA ILE 14 3.866 7.116 7.116 82 HB ILE 14 HB ILE 14 6.285 8.903 8.903 83 1HG1 ILE 14 2HG1 ILE 14 4.009 9.425 9.425 84 2HG1 ILE 14 1HG1 ILE 14 3.855 9.898 9.898 85 1HG2 ILE 14 2HG2 ILE 14 5.241 7.216 7.216 86 2HG2 ILE 14 1HG2 ILE 14 6.297 8.599 8.599 87 3HG2 ILE 14 3HG2 ILE 14 6.865 7.246 7.246 88 1HD1 ILE 14 1HD1 ILE 14 6.330 10.643 10.643 89 2HD1 ILE 14 3HD1 ILE 14 4.864 11.604 11.604 90 3HD1 ILE 14 2HD1 ILE 14 5.611 11.434 11.434 91 H SER 15 H SER 15 6.560 7.622 7.622 92 HA SER 15 HA SER 15 8.025 5.328 5.328 93 1HB SER 15 2HB SER 15 8.962 5.543 5.543 94 2HB SER 15 1HB SER 15 9.089 6.988 6.988 95 HG SER 15 HG SER 15 7.273 6.410 6.410 96 H GLU 16 H GLU 16 5.400 5.801 5.801 97 HA GLU 16 HA GLU 16 5.536 3.168 3.168 98 1HB GLU 16 2HB GLU 16 4.384 5.291 5.291 99 2HB GLU 16 1HB GLU 16 3.023 4.818 4.818 100 1HG GLU 16 2HG GLU 16 2.528 3.696 3.696 101 2HG GLU 16 1HG GLU 16 3.397 2.453 2.453 102 H GLU 17 H GLU 17 3.357 4.704 4.704 103 HA GLU 17 HA GLU 17 1.846 2.397 2.397 104 1HB GLU 17 2HB GLU 17 1.233 4.759 4.759 105 2HB GLU 17 1HB GLU 17 2.449 4.673 4.673 106 1HG GLU 17 2HG GLU 17 1.156 2.411 2.411 107 2HG GLU 17 1HG GLU 17 -0.173 3.258 3.258 108 H ASP 18 H ASP 18 4.886 3.636 3.636 109 HA ASP 18 HA ASP 18 5.140 2.004 2.004 110 1HB ASP 18 2HB ASP 18 6.618 3.953 3.953 111 2HB ASP 18 1HB ASP 18 7.396 2.936 2.936 112 H LEU 19 H LEU 19 5.941 1.442 1.442 113 HA LEU 19 HA LEU 19 7.294 -1.027 -1.027 114 1HB LEU 19 2HB LEU 19 7.140 0.524 0.524 115 2HB LEU 19 1HB LEU 19 5.710 -0.440 -0.440 116 HG LEU 19 HG LEU 19 8.214 -1.875 -1.875 117 1HD1 LEU 19 1HD1 LEU 19 7.680 -0.730 -0.730 118 2HD1 LEU 19 3HD1 LEU 19 8.979 -1.851 -1.851 119 3HD1 LEU 19 2HD1 LEU 19 8.972 -0.223 -0.223 120 1HD2 LEU 19 3HD2 LEU 19 5.755 -2.360 -2.360 121 2HD2 LEU 19 2HD2 LEU 19 6.427 -3.341 -3.341 122 3HD2 LEU 19 1HD2 LEU 19 7.201 -3.328 -3.328 123 H LEU 20 H LEU 20 3.912 -0.159 -0.159 124 HA LEU 20 HA LEU 20 2.982 -2.857 -2.857 125 1HB LEU 20 2HB LEU 20 1.698 -0.181 -0.181 126 2HB LEU 20 1HB LEU 20 0.742 -1.631 -1.631 127 HG LEU 20 HG LEU 20 2.312 -1.140 -1.140 128 1HD1 LEU 20 3HD1 LEU 20 -0.656 -0.837 -0.837 129 2HD1 LEU 20 2HD1 LEU 20 0.112 -0.693 -0.693 130 3HD1 LEU 20 1HD1 LEU 20 0.470 0.483 0.483 131 1HD2 LEU 20 1HD2 LEU 20 0.439 -3.282 -3.282 132 2HD2 LEU 20 3HD2 LEU 20 2.013 -3.466 -3.466 133 3HD2 LEU 20 2HD2 LEU 20 0.612 -2.978 -2.978 134 H ARG 21 H ARG 21 3.492 -0.652 -0.652 135 HA ARG 21 HA ARG 21 1.969 -1.985 -1.985 136 1HB ARG 21 2HB ARG 21 4.389 -0.197 -0.197 137 2HB ARG 21 1HB ARG 21 3.698 -0.925 -0.925 138 1HG ARG 21 2HG ARG 21 1.451 0.024 0.024 139 2HG ARG 21 1HG ARG 21 2.356 0.965 0.965 140 1HD ARG 21 2HD ARG 21 2.546 1.104 1.104 141 2HD ARG 21 1HD ARG 21 2.072 2.376 2.376 142 HE ARG 21 HE ARG 21 4.338 2.701 2.701 143 1HH1 ARG 21 1HH1 ARG 21 3.970 0.070 0.070 144 2HH1 ARG 21 2HH1 ARG 21 5.649 0.051 0.051 145 1HH2 ARG 21 1HH2 ARG 21 6.510 2.624 2.624 146 2HH2 ARG 21 2HH2 ARG 21 7.072 1.476 1.476 147 H LYS 22 H LYS 22 5.431 -2.238 -2.238 148 HA LYS 22 HA LYS 22 6.042 -4.271 -4.271 149 1HB LYS 22 2HB LYS 22 8.025 -4.708 -4.708 150 2HB LYS 22 1HB LYS 22 7.820 -2.999 -2.999 151 1HG LYS 22 2HG LYS 22 6.845 -2.557 -2.557 152 2HG LYS 22 1HG LYS 22 6.786 -4.278 -4.278 153 1HD LYS 22 2HD LYS 22 9.419 -4.038 -4.038 154 2HD LYS 22 1HD LYS 22 9.097 -2.409 -2.409 155 1HE LYS 22 2HE LYS 22 7.892 -3.581 -3.581 156 2HE LYS 22 1HE LYS 22 8.743 -5.033 -5.033 157 1HZ LYS 22 2HZ LYS 22 10.125 -2.465 -2.465 158 2HZ LYS 22 1HZ LYS 22 9.903 -3.650 -3.650 159 3HZ LYS 22 3HZ LYS 22 10.818 -4.005 -4.005 160 H ARG 23 H ARG 23 4.662 -4.351 -4.351 161 HA ARG 23 HA ARG 23 5.019 -7.142 -7.142 162 1HB ARG 23 2HB ARG 23 4.284 -5.130 -5.130 163 2HB ARG 23 1HB ARG 23 2.679 -5.731 -5.731 164 1HG ARG 23 2HG ARG 23 4.768 -7.726 -7.726 165 2HG ARG 23 1HG ARG 23 4.035 -6.756 -6.756 166 1HD ARG 23 2HD ARG 23 1.923 -7.649 -7.649 167 2HD ARG 23 1HD ARG 23 2.244 -8.030 -8.030 168 HE ARG 23 HE ARG 23 2.992 -10.107 -10.107 169 1HH1 ARG 23 1HH1 ARG 23 3.108 -7.895 -7.895 170 2HH1 ARG 23 2HH1 ARG 23 3.564 -9.124 -9.124 171 1HH2 ARG 23 1HH2 ARG 23 3.585 -11.678 -11.678 172 2HH2 ARG 23 2HH2 ARG 23 3.832 -11.248 -11.248 173 H ARG 24 H ARG 24 2.323 -5.198 -5.198 174 HA ARG 24 HA ARG 24 0.572 -7.418 -7.418 175 1HB ARG 24 2HB ARG 24 -0.157 -5.013 -5.013 176 2HB ARG 24 1HB ARG 24 0.500 -4.758 -4.758 177 1HG ARG 24 2HG ARG 24 -1.072 -6.190 -6.190 178 2HG ARG 24 1HG ARG 24 -1.452 -6.990 -6.990 179 1HD ARG 24 2HD ARG 24 -3.284 -5.504 -5.504 180 2HD ARG 24 1HD ARG 24 -2.444 -4.854 -4.854 181 HE ARG 24 HE ARG 24 -1.227 -3.623 -3.623 182 1HH1 ARG 24 1HH1 ARG 24 -4.545 -3.957 -3.957 183 2HH1 ARG 24 2HH1 ARG 24 -5.033 -2.440 -2.440 184 1HH2 ARG 24 1HH2 ARG 24 -1.904 -1.653 -1.653 185 2HH2 ARG 24 2HH2 ARG 24 -3.552 -1.144 -1.144 186 H GLU 25 H GLU 25 3.058 -5.858 -5.858 187 HA GLU 25 HA GLU 25 2.396 -6.862 -6.862 188 1HB GLU 25 2HB GLU 25 4.309 -5.195 -5.195 189 2HB GLU 25 1HB GLU 25 5.273 -6.667 -6.667 190 1HG GLU 25 2HG GLU 25 4.997 -6.809 -6.809 191 2HG GLU 25 1HG GLU 25 3.445 -5.972 -5.972 192 H GLN 26 H GLN 26 4.302 -8.240 -8.240 193 HA GLN 26 HA GLN 26 5.164 -10.558 -10.558 194 1HB GLN 26 2HB GLN 26 4.932 -9.908 -9.908 195 2HB GLN 26 1HB GLN 26 5.500 -11.476 -11.476 196 1HG GLN 26 2HG GLN 26 6.738 -9.029 -9.029 197 2HG GLN 26 1HG GLN 26 7.199 -9.473 -9.473 198 1HE2 GLN 26 2HE2 GLN 26 9.039 -11.365 -11.365 199 2HE2 GLN 26 1HE2 GLN 26 8.384 -9.801 -9.801 200 H LEU 27 H LEU 27 2.561 -10.024 -10.024 201 HA LEU 27 HA LEU 27 1.491 -12.637 -12.637 202 1HB LEU 27 2HB LEU 27 0.077 -10.033 -10.033 203 2HB LEU 27 1HB LEU 27 -0.529 -11.650 -11.650 204 HG LEU 27 HG LEU 27 2.195 -10.833 -10.833 205 1HD1 LEU 27 3HD1 LEU 27 -0.478 -10.110 -10.110 206 2HD1 LEU 27 2HD1 LEU 27 1.029 -10.129 -10.129 207 3HD1 LEU 27 1HD1 LEU 27 0.833 -9.015 -9.015 208 1HD2 LEU 27 2HD2 LEU 27 1.225 -13.200 -13.200 209 2HD2 LEU 27 1HD2 LEU 27 1.795 -12.523 -12.523 210 3HD2 LEU 27 3HD2 LEU 27 0.068 -12.561 -12.561 211 H LYS 28 H LYS 28 0.967 -9.760 -9.760 212 HA LYS 28 HA LYS 28 -1.293 -10.820 -10.820 213 1HB LYS 28 2HB LYS 28 -0.822 -8.365 -8.365 214 2HB LYS 28 1HB LYS 28 0.526 -8.554 -8.554 215 1HG LYS 28 2HG LYS 28 -1.202 -7.914 -7.914 216 2HG LYS 28 1HG LYS 28 -1.273 -9.671 -9.671 217 1HD LYS 28 2HD LYS 28 -3.489 -9.315 -9.315 218 2HD LYS 28 1HD LYS 28 -2.895 -9.296 -9.296 219 1HE LYS 28 2HE LYS 28 -2.990 -6.779 -6.779 220 2HE LYS 28 1HE LYS 28 -4.391 -7.327 -7.327 221 1HZ LYS 28 1HZ LYS 28 -2.737 -7.482 -7.482 222 2HZ LYS 28 3HZ LYS 28 -1.745 -6.480 -6.480 223 3HZ LYS 28 2HZ LYS 28 -3.286 -5.943 -5.943 224 H HIS 29 H HIS 29 2.185 -10.824 -10.824 225 HA HIS 29 HA HIS 29 2.314 -11.522 -11.522 226 1HB HIS 29 2HB HIS 29 4.162 -11.752 -11.752 227 2HB HIS 29 1HB HIS 29 4.539 -12.672 -12.672 228 HD1 HIS 29 HD1 HIS 29 3.647 -10.730 -10.730 229 HD2 HIS 29 HD2 HIS 29 5.801 -9.526 -9.526 230 HE1 HIS 29 HE1 HIS 29 4.785 -8.555 -8.555 231 H LYS 30 H LYS 30 1.754 -13.397 -13.397 232 HA LYS 30 HA LYS 30 1.963 -15.931 -15.931 233 1HB LYS 30 2HB LYS 30 1.476 -15.196 -15.196 234 2HB LYS 30 1HB LYS 30 1.234 -16.842 -16.842 235 1HG LYS 30 2HG LYS 30 3.800 -15.325 -15.325 236 2HG LYS 30 1HG LYS 30 3.556 -16.307 -16.307 237 1HD LYS 30 2HD LYS 30 2.885 -17.582 -17.582 238 2HD LYS 30 1HD LYS 30 4.596 -17.316 -17.316 239 1HE LYS 30 2HE LYS 30 4.033 -18.350 -18.350 240 2HE LYS 30 1HE LYS 30 2.619 -19.003 -19.003 241 1HZ LYS 30 3HZ LYS 30 4.221 -19.850 -19.850 242 2HZ LYS 30 2HZ LYS 30 5.475 -19.453 -19.453 243 3HZ LYS 30 1HZ LYS 30 4.309 -20.607 -20.607 244 H LEU 31 H LEU 31 -0.472 -13.732 -13.732 245 HA LEU 31 HA LEU 31 -2.649 -15.616 -15.616 246 1HB LEU 31 2HB LEU 31 -2.373 -13.372 -13.372 247 2HB LEU 31 1HB LEU 31 -3.252 -12.718 -12.718 248 HG LEU 31 HG LEU 31 -4.707 -14.933 -14.933 249 1HD1 LEU 31 1HD1 LEU 31 -3.012 -15.284 -15.284 250 2HD1 LEU 31 3HD1 LEU 31 -4.218 -14.283 -14.283 251 3HD1 LEU 31 2HD1 LEU 31 -4.694 -15.810 -15.810 252 1HD2 LEU 31 1HD2 LEU 31 -4.833 -12.193 -12.193 253 2HD2 LEU 31 3HD2 LEU 31 -5.959 -13.002 -13.002 254 3HD2 LEU 31 2HD2 LEU 31 -5.971 -13.382 -13.382 255 H GLU 32 H GLU 32 -1.203 -12.974 -12.974 256 HA GLU 32 HA GLU 32 -3.207 -12.651 -12.651 257 1HB GLU 32 2HB GLU 32 -1.275 -11.092 -11.092 258 2HB GLU 32 1HB GLU 32 -0.238 -12.265 -12.265 259 1HG GLU 32 2HG GLU 32 -1.741 -12.137 -12.137 260 2HG GLU 32 1HG GLU 32 -2.647 -10.859 -10.859 261 H GLN 33 H GLN 33 -0.041 -14.237 -14.237 262 HA GLN 33 HA GLN 33 -1.287 -15.879 -15.879 263 1HB GLN 33 2HB GLN 33 1.076 -16.415 -16.415 264 2HB GLN 33 1HB GLN 33 0.692 -14.696 -14.696 265 1HG GLN 33 2HG GLN 33 1.926 -14.171 -14.171 266 2HG GLN 33 1HG GLN 33 1.806 -15.807 -15.807 267 1HE2 GLN 33 2HE2 GLN 33 4.503 -17.062 -17.062 268 2HE2 GLN 33 1HE2 GLN 33 3.045 -17.531 -17.531 269 H LEU 34 H LEU 34 -1.636 -16.411 -16.411 270 HA LEU 34 HA LEU 34 -1.659 -18.214 -18.214 271 1HB LEU 34 2HB LEU 34 -1.168 -19.550 -19.550 272 2HB LEU 34 1HB LEU 34 -1.217 -20.488 -20.488 273 HG LEU 34 HG LEU 34 -3.431 -20.438 -20.438 274 1HD1 LEU 34 1HD1 LEU 34 -3.038 -20.293 -20.293 275 2HD1 LEU 34 3HD1 LEU 34 -3.680 -18.660 -18.660 276 3HD1 LEU 34 2HD1 LEU 34 -4.663 -20.048 -20.048 277 1HD2 LEU 34 3HD2 LEU 34 -2.862 -17.975 -17.975 278 2HD2 LEU 34 2HD2 LEU 34 -4.530 -18.498 -18.498 279 3HD2 LEU 34 1HD2 LEU 34 -3.728 -17.525 -17.525 280 1HN NH2 35 1HT LEU 34 1.001 -16.783 -16.783 281 2HN NH2 35 2HT LEU 34 2.183 -17.857 -17.857 282 1H ACE 2 1HA ACE 2 3.152 27.125 27.125 283 2H ACE 2 2HA ACE 2 1.399 27.107 27.107 284 3H ACE 2 3HA ACE 2 2.120 26.720 26.720 285 H CYS 3 H CYS 3 0.461 25.281 25.281 286 HA CYS 3 HA CYS 3 1.928 22.733 22.733 287 1HB CYS 3 2HB CYS 3 1.232 22.151 22.151 288 2HB CYS 3 1HB CYS 3 2.389 23.480 23.480 289 H GLY 4 H GLY 4 0.676 20.972 20.972 290 1HA GLY 4 2HA GLY 4 -2.253 21.252 21.252 291 2HA GLY 4 1HA GLY 4 -1.535 20.788 20.788 292 H GLY 5 H GLY 5 -3.351 19.125 19.125 293 1HA GLY 5 2HA GLY 5 -3.653 16.908 16.908 294 2HA GLY 5 1HA GLY 5 -1.965 16.663 16.663 295 H MET 6 H MET 6 -3.086 18.881 18.881 296 HA MET 6 HA MET 6 -1.305 17.776 17.776 297 1HB MET 6 2HB MET 6 -2.023 20.193 20.193 298 2HB MET 6 1HB MET 6 -3.599 19.681 19.681 299 1HG MET 6 2HG MET 6 -2.425 18.626 18.626 300 2HG MET 6 1HG MET 6 -0.926 19.358 19.358 301 1HE MET 6 1HE MET 6 -4.576 19.900 19.900 302 2HE MET 6 3HE MET 6 -3.857 19.830 19.830 303 3HE MET 6 2HE MET 6 -4.618 21.315 21.315 304 H ARG 7 H ARG 7 -4.851 18.166 18.166 305 HA ARG 7 HA ARG 7 -5.123 16.172 16.172 306 1HB ARG 7 2HB ARG 7 -6.666 18.204 18.204 307 2HB ARG 7 1HB ARG 7 -7.400 17.145 17.145 308 1HG ARG 7 2HG ARG 7 -8.267 15.711 15.711 309 2HG ARG 7 1HG ARG 7 -6.967 16.028 16.028 310 1HD ARG 7 2HD ARG 7 -9.113 16.996 16.996 311 2HD ARG 7 1HD ARG 7 -7.898 18.240 18.240 312 HE ARG 7 HE ARG 7 -9.460 17.839 17.839 313 1HH1 ARG 7 1HH1 ARG 7 -9.610 19.244 19.244 314 2HH1 ARG 7 2HH1 ARG 7 -10.795 20.421 20.421 315 1HH2 ARG 7 1HH2 ARG 7 -11.006 19.389 19.389 316 2HH2 ARG 7 2HH2 ARG 7 -11.580 20.504 20.504 317 H ARG 8 H ARG 8 -5.431 16.261 16.261 318 HA ARG 8 HA ARG 8 -6.799 13.825 13.825 319 1HB ARG 8 2HB ARG 8 -6.376 15.565 15.565 320 2HB ARG 8 1HB ARG 8 -4.704 15.006 15.006 321 1HG ARG 8 2HG ARG 8 -5.309 12.895 12.895 322 2HG ARG 8 1HG ARG 8 -6.978 13.055 13.055 323 1HD ARG 8 2HD ARG 8 -7.480 14.660 14.660 324 2HD ARG 8 1HD ARG 8 -5.779 14.863 14.863 325 HE ARG 8 HE ARG 8 -6.576 12.155 12.155 326 1HH1 ARG 8 1HH1 ARG 8 -6.870 15.349 15.349 327 2HH1 ARG 8 2HH1 ARG 8 -7.087 14.745 14.745 328 1HH2 ARG 8 1HH2 ARG 8 -6.861 11.413 11.413 329 2HH2 ARG 8 2HH2 ARG 8 -7.083 12.536 12.536 330 H LYS 9 H LYS 9 -3.420 14.576 14.576 331 HA LYS 9 HA LYS 9 -2.450 11.940 11.940 332 1HB LYS 9 2HB LYS 9 -1.274 14.390 14.390 333 2HB LYS 9 1HB LYS 9 -0.426 12.846 12.846 334 1HG LYS 9 2HG LYS 9 -1.455 13.711 13.711 335 2HG LYS 9 1HG LYS 9 0.007 14.475 14.475 336 1HD LYS 9 2HD LYS 9 1.196 12.451 12.451 337 2HD LYS 9 1HD LYS 9 -0.276 11.478 11.478 338 1HE LYS 9 2HE LYS 9 -0.534 11.654 11.654 339 2HE LYS 9 1HE LYS 9 0.174 13.268 13.268 340 1HZ LYS 9 2HZ LYS 9 1.727 10.796 10.796 341 2HZ LYS 9 1HZ LYS 9 1.576 11.507 11.507 342 3HZ LYS 9 3HZ LYS 9 2.342 12.354 12.354 343 H ASN 10 H ASN 10 -2.994 13.748 13.748 344 HA ASN 10 HA ASN 10 -2.320 11.635 11.635 345 1HB ASN 10 2HB ASN 10 -3.862 14.184 14.184 346 2HB ASN 10 1HB ASN 10 -3.963 12.992 12.992 347 1HD2 ASN 10 2HD2 ASN 10 -0.541 15.120 15.120 348 2HD2 ASN 10 1HD2 ASN 10 -1.852 15.305 15.305 349 H ASP 11 H ASP 11 -5.340 12.578 12.578 350 HA ASP 11 HA ASP 11 -7.078 10.871 10.871 351 1HB ASP 11 2HB ASP 11 -7.786 12.730 12.730 352 2HB ASP 11 1HB ASP 11 -7.362 11.685 11.685 353 H THR 12 H THR 12 -5.244 10.403 10.403 354 HA THR 12 HA THR 12 -6.173 7.703 7.703 355 HB THR 12 HB THR 12 -4.544 7.609 7.609 356 HG1 THR 12 HG1 THR 12 -3.687 10.134 10.134 357 1HG2 THR 12 2HG2 THR 12 -6.237 10.060 10.060 358 2HG2 THR 12 1HG2 THR 12 -5.199 9.920 9.920 359 3HG2 THR 12 3HG2 THR 12 -6.440 8.705 8.705 360 H HIS 13 H HIS 13 -3.429 9.260 9.260 361 HA HIS 13 HA HIS 13 -1.728 7.026 7.026 362 1HB HIS 13 2HB HIS 13 -2.026 9.619 9.619 363 2HB HIS 13 1HB HIS 13 -1.005 8.363 8.363 364 HD1 HIS 13 HD1 HIS 13 0.556 7.198 7.198 365 HD2 HIS 13 HD2 HIS 13 -0.453 11.242 11.242 366 HE1 HIS 13 HE1 HIS 13 2.207 8.307 8.307 367 H GLN 14 H GLN 14 -3.963 8.435 8.435 368 HA GLN 14 HA GLN 14 -3.700 6.398 6.398 369 1HB GLN 14 2HB GLN 14 -6.025 8.262 8.262 370 2HB GLN 14 1HB GLN 14 -5.855 7.259 7.259 371 1HG GLN 14 2HG GLN 14 -3.616 9.095 9.095 372 2HG GLN 14 1HG GLN 14 -5.012 9.744 9.744 373 1HE2 GLN 14 2HE2 GLN 14 -2.448 7.206 7.206 374 2HE2 GLN 14 1HE2 GLN 14 -2.397 7.316 7.316 375 H GLN 15 H GLN 15 -6.127 6.877 6.877 376 HA GLN 15 HA GLN 15 -7.678 4.589 4.589 377 1HB GLN 15 2HB GLN 15 -8.076 6.615 6.615 378 2HB GLN 15 1HB GLN 15 -7.344 5.516 5.516 379 1HG GLN 15 2HG GLN 15 -9.574 4.899 4.899 380 2HG GLN 15 1HG GLN 15 -9.034 3.776 3.776 381 1HE2 GLN 15 2HE2 GLN 15 -11.039 5.209 5.209 382 2HE2 GLN 15 1HE2 GLN 15 -9.877 4.036 4.036 383 H ASP 16 H ASP 16 -5.047 5.078 5.078 384 HA ASP 16 HA ASP 16 -4.993 2.446 2.446 385 1HB ASP 16 2HB ASP 16 -3.813 4.444 4.444 386 2HB ASP 16 1HB ASP 16 -2.599 4.273 4.273 387 H ILE 17 H ILE 17 -3.341 3.965 3.965 388 HA ILE 17 HA ILE 17 -1.658 1.803 1.803 389 HB ILE 17 HB ILE 17 -2.765 4.173 4.173 390 1HG1 ILE 17 2HG1 ILE 17 0.097 3.311 3.311 391 2HG1 ILE 17 1HG1 ILE 17 -0.803 4.226 4.226 392 1HG2 ILE 17 3HG2 ILE 17 -1.442 1.753 1.753 393 2HG2 ILE 17 2HG2 ILE 17 -1.026 3.343 3.343 394 3HG2 ILE 17 1HG2 ILE 17 -2.699 2.788 2.788 395 1HD1 ILE 17 1HD1 ILE 17 -1.318 5.912 5.912 396 2HD1 ILE 17 3HD1 ILE 17 -0.122 5.069 5.069 397 3HD1 ILE 17 2HD1 ILE 17 0.365 5.845 5.845 398 H ASP 18 H ASP 18 -4.422 2.860 2.860 399 HA ASP 18 HA ASP 18 -4.796 0.612 0.612 400 1HB ASP 18 2HB ASP 18 -6.538 2.841 2.841 401 2HB ASP 18 1HB ASP 18 -7.390 1.402 1.402 402 H ASP 19 H ASP 19 -5.787 1.121 1.121 403 HA ASP 19 HA ASP 19 -7.511 -1.179 -1.179 404 1HB ASP 19 2HB ASP 19 -7.676 0.798 0.798 405 2HB ASP 19 1HB ASP 19 -6.163 0.277 0.277 406 H LEU 20 H LEU 20 -4.129 -0.485 -0.485 407 HA LEU 20 HA LEU 20 -3.478 -2.873 -2.873 408 1HB LEU 20 2HB LEU 20 -1.885 -0.884 -0.884 409 2HB LEU 20 1HB LEU 20 -1.131 -2.369 -2.369 410 HG LEU 20 HG LEU 20 -2.737 -0.692 -0.692 411 1HD1 LEU 20 2HD1 LEU 20 0.020 -0.115 -0.115 412 2HD1 LEU 20 1HD1 LEU 20 -0.421 0.346 0.346 413 3HD1 LEU 20 3HD1 LEU 20 -1.314 1.006 1.006 414 1HD2 LEU 20 3HD2 LEU 20 -1.804 -3.005 -3.005 415 2HD2 LEU 20 2HD2 LEU 20 -1.312 -1.727 -1.727 416 3HD2 LEU 20 1HD2 LEU 20 -0.196 -2.294 -2.294 417 H LYS 21 H LYS 21 -3.469 -2.014 -2.014 418 HA LYS 21 HA LYS 21 -2.356 -4.436 -4.436 419 1HB LYS 21 2HB LYS 21 -3.872 -2.165 -2.165 420 2HB LYS 21 1HB LYS 21 -3.802 -3.669 -3.669 421 1HG LYS 21 2HG LYS 21 -1.365 -3.662 -3.662 422 2HG LYS 21 1HG LYS 21 -1.382 -2.228 -2.228 423 1HD LYS 21 2HD LYS 21 -2.434 -0.926 -0.926 424 2HD LYS 21 1HD LYS 21 -2.482 -2.357 -2.357 425 1HE LYS 21 2HE LYS 21 -0.185 -2.354 -2.354 426 2HE LYS 21 1HE LYS 21 0.146 -1.509 -1.509 427 1HZ LYS 21 3HZ LYS 21 -1.328 -0.195 -0.195 428 2HZ LYS 21 2HZ LYS 21 0.372 -0.214 -0.214 429 3HZ LYS 21 1HZ LYS 21 -0.493 0.518 0.518 430 H ARG 22 H ARG 22 -5.670 -3.400 -3.400 431 HA ARG 22 HA ARG 22 -6.934 -5.693 -5.693 432 1HB ARG 22 2HB ARG 22 -7.807 -3.537 -3.537 433 2HB ARG 22 1HB ARG 22 -8.842 -4.926 -4.926 434 1HG ARG 22 2HG ARG 22 -8.716 -4.447 -4.447 435 2HG ARG 22 1HG ARG 22 -7.719 -3.033 -3.033 436 1HD ARG 22 2HD ARG 22 -9.749 -2.464 -2.464 437 2HD ARG 22 1HD ARG 22 -10.632 -3.465 -3.465 438 HE ARG 22 HE ARG 22 -9.646 -0.808 -0.808 439 1HH1 ARG 22 1HH1 ARG 22 -10.335 -3.869 -3.869 440 2HH1 ARG 22 2HH1 ARG 22 -10.577 -3.155 -3.155 441 1HH2 ARG 22 1HH2 ARG 22 -9.968 0.082 0.082 442 2HH2 ARG 22 2HH2 ARG 22 -10.372 -0.937 -0.937 443 H GLN 23 H GLN 23 -5.750 -4.867 -4.867 444 HA GLN 23 HA GLN 23 -6.811 -7.252 -7.252 445 1HB GLN 23 2HB GLN 23 -6.332 -5.063 -5.063 446 2HB GLN 23 1HB GLN 23 -4.622 -5.477 -5.477 447 1HG GLN 23 2HG GLN 23 -5.444 -6.251 -6.251 448 2HG GLN 23 1HG GLN 23 -5.142 -7.661 -7.661 449 1HE2 GLN 23 2HE2 GLN 23 -8.420 -8.723 -8.723 450 2HE2 GLN 23 1HE2 GLN 23 -6.761 -9.073 -9.073 451 H ASN 24 H ASN 24 -3.603 -6.130 -6.130 452 HA ASN 24 HA ASN 24 -2.148 -8.407 -8.407 453 1HB ASN 24 2HB ASN 24 -1.628 -6.461 -6.461 454 2HB ASN 24 1HB ASN 24 -0.469 -7.662 -7.662 455 1HD2 ASN 24 2HD2 ASN 24 0.572 -4.836 -4.836 456 2HD2 ASN 24 1HD2 ASN 24 0.835 -5.585 -5.585 457 H ALA 25 H ALA 25 -4.064 -7.721 -7.721 458 HA ALA 25 HA ALA 25 -3.148 -9.916 -9.916 459 1HB ALA 25 1HB ALA 25 -5.542 -8.107 -8.107 460 2HB ALA 25 3HB ALA 25 -5.474 -9.535 -9.535 461 3HB ALA 25 2HB ALA 25 -4.235 -8.288 -8.288 462 H LEU 26 H LEU 26 -6.165 -9.430 -9.430 463 HA LEU 26 HA LEU 26 -7.140 -12.054 -12.054 464 1HB LEU 26 2HB LEU 26 -7.722 -9.768 -9.768 465 2HB LEU 26 1HB LEU 26 -8.275 -11.360 -11.360 466 HG LEU 26 HG LEU 26 -10.010 -10.179 -10.179 467 1HD1 LEU 26 2HD1 LEU 26 -9.436 -12.760 -12.760 468 2HD1 LEU 26 1HD1 LEU 26 -9.045 -12.347 -12.347 469 3HD1 LEU 26 3HD1 LEU 26 -10.666 -12.050 -12.050 470 1HD2 LEU 26 2HD2 LEU 26 -8.017 -9.127 -9.127 471 2HD2 LEU 26 1HD2 LEU 26 -9.659 -9.280 -9.280 472 3HD2 LEU 26 3HD2 LEU 26 -8.439 -10.480 -10.480 473 H LEU 27 H LEU 27 -4.901 -10.624 -10.624 474 HA LEU 27 HA LEU 27 -4.884 -12.688 -12.688 475 1HB LEU 27 2HB LEU 27 -2.879 -10.594 -10.594 476 2HB LEU 27 1HB LEU 27 -2.479 -11.811 -11.811 477 HG LEU 27 HG LEU 27 -4.996 -10.147 -10.147 478 1HD1 LEU 27 1HD1 LEU 27 -2.271 -9.566 -9.566 479 2HD1 LEU 27 3HD1 LEU 27 -3.756 -8.692 -8.692 480 3HD1 LEU 27 2HD1 LEU 27 -3.070 -8.614 -8.614 481 1HD2 LEU 27 2HD2 LEU 27 -4.309 -12.389 -12.389 482 2HD2 LEU 27 1HD2 LEU 27 -5.236 -11.089 -11.089 483 3HD2 LEU 27 3HD2 LEU 27 -3.496 -11.197 -11.197 484 H GLU 28 H GLU 28 -2.695 -12.080 -12.080 485 HA GLU 28 HA GLU 28 -1.108 -14.376 -14.376 486 1HB GLU 28 2HB GLU 28 -0.606 -12.440 -12.440 487 2HB GLU 28 1HB GLU 28 -1.864 -13.016 -13.016 488 1HG GLU 28 2HG GLU 28 -0.613 -14.785 -14.785 489 2HG GLU 28 1HG GLU 28 0.146 -15.032 -15.032 490 H GLN 29 H GLN 29 -4.070 -13.851 -13.851 491 HA GLN 29 HA GLN 29 -4.242 -16.325 -16.325 492 1HB GLN 29 2HB GLN 29 -6.179 -14.214 -14.214 493 2HB GLN 29 1HB GLN 29 -6.859 -15.803 -15.803 494 1HG GLN 29 2HG GLN 29 -6.830 -14.817 -14.817 495 2HG GLN 29 1HG GLN 29 -5.308 -15.707 -15.707 496 1HE2 GLN 29 2HE2 GLN 29 -3.317 -12.805 -12.805 497 2HE2 GLN 29 1HE2 GLN 29 -3.361 -14.501 -14.501 498 H GLN 30 H GLN 30 -4.932 -15.448 -15.448 499 HA GLN 30 HA GLN 30 -6.167 -18.042 -18.042 500 1HB GLN 30 2HB GLN 30 -6.722 -15.633 -15.633 501 2HB GLN 30 1HB GLN 30 -5.496 -16.150 -16.150 502 1HG GLN 30 2HG GLN 30 -7.492 -16.983 -16.983 503 2HG GLN 30 1HG GLN 30 -6.833 -18.380 -18.380 504 1HE2 GLN 30 2HE2 GLN 30 -10.465 -17.807 -17.807 505 2HE2 GLN 30 1HE2 GLN 30 -9.688 -17.914 -17.914 506 H VAL 31 H VAL 31 -3.180 -16.284 -16.284 507 HA VAL 31 HA VAL 31 -2.048 -18.114 -18.114 508 HB VAL 31 HB VAL 31 -0.652 -16.152 -16.152 509 1HG1 VAL 31 3HG1 VAL 31 0.227 -17.932 -17.932 510 2HG1 VAL 31 2HG1 VAL 31 0.891 -16.298 -16.298 511 3HG1 VAL 31 1HG1 VAL 31 1.126 -17.357 -17.357 512 1HG2 VAL 31 2HG2 VAL 31 -2.502 -15.574 -15.574 513 2HG2 VAL 31 1HG2 VAL 31 -1.240 -14.478 -14.478 514 3HG2 VAL 31 3HG2 VAL 31 -0.970 -15.476 -15.476 515 H ARG 32 H ARG 32 -2.113 -17.865 -17.865 516 HA ARG 32 HA ARG 32 -0.031 -19.666 -19.666 517 1HB ARG 32 2HB ARG 32 -1.236 -19.982 -19.982 518 2HB ARG 32 1HB ARG 32 -0.954 -18.293 -18.293 519 1HG ARG 32 2HG ARG 32 -3.175 -17.857 -17.857 520 2HG ARG 32 1HG ARG 32 -3.498 -19.441 -19.441 521 1HD ARG 32 2HD ARG 32 -3.110 -18.820 -18.820 522 2HD ARG 32 1HD ARG 32 -4.618 -19.277 -19.277 523 HE ARG 32 HE ARG 32 -2.910 -21.351 -21.351 524 1HH1 ARG 32 1HH1 ARG 32 -3.983 -19.767 -19.767 525 2HH1 ARG 32 2HH1 ARG 32 -3.819 -21.193 -21.193 526 1HH2 ARG 32 1HH2 ARG 32 -2.713 -23.187 -23.187 527 2HH2 ARG 32 2HH2 ARG 32 -3.107 -23.113 -23.113 528 H ALA 33 H ALA 33 -3.306 -20.185 -20.185 529 HA ALA 33 HA ALA 33 -3.098 -23.069 -23.069 530 1HB ALA 33 2HB ALA 33 -5.192 -21.791 -21.791 531 2HB ALA 33 1HB ALA 33 -5.475 -21.569 -21.569 532 3HB ALA 33 3HB ALA 33 -5.453 -23.192 -23.192 533 H LEU 34 H LEU 34 -1.448 -21.846 -21.846 534 HA LEU 34 HA LEU 34 -2.375 -23.406 -23.406 535 1HB LEU 34 2HB LEU 34 -1.838 -20.474 -20.474 536 2HB LEU 34 1HB LEU 34 -1.295 -21.379 -21.379 537 HG LEU 34 HG LEU 34 -4.088 -21.747 -21.747 538 1HD1 LEU 34 2HD1 LEU 34 -3.152 -19.618 -19.618 539 2HD1 LEU 34 1HD1 LEU 34 -4.836 -20.001 -20.001 540 3HD1 LEU 34 3HD1 LEU 34 -3.799 -19.326 -19.326 541 1HD2 LEU 34 1HD2 LEU 34 -3.026 -23.268 -23.268 542 2HD2 LEU 34 3HD2 LEU 34 -4.527 -22.495 -22.495 543 3HD2 LEU 34 2HD2 LEU 34 -2.980 -21.872 -21.872 544 1HN NH2 35 1HT LEU 34 -0.543 -23.950 -23.950 545 2HN NH2 35 2HT LEU 34 1.040 -23.977 -23.977 Start of MODEL 9 1 1H ACE 2 1HA ACE 2 0.014 26.526 26.526 2 2H ACE 2 2HA ACE 2 -1.601 27.186 27.186 3 3H ACE 2 3HA ACE 2 -0.683 27.625 27.625 4 H CYS 3 H CYS 3 -0.332 24.383 24.383 5 HA CYS 3 HA CYS 3 -2.579 23.143 23.143 6 1HB CYS 3 2HB CYS 3 -1.582 22.339 22.339 7 2HB CYS 3 1HB CYS 3 -1.916 24.069 24.069 8 H GLY 4 H GLY 4 0.919 23.002 23.002 9 1HA GLY 4 2HA GLY 4 1.675 21.320 21.320 10 2HA GLY 4 1HA GLY 4 0.611 20.177 20.177 11 H GLY 5 H GLY 5 1.866 18.718 18.718 12 1HA GLY 5 2HA GLY 5 3.942 19.694 19.694 13 2HA GLY 5 1HA GLY 5 4.330 18.415 18.415 14 H VAL 6 H VAL 6 2.019 19.254 19.254 15 HA VAL 6 HA VAL 6 1.180 16.542 16.542 16 HB VAL 6 HB VAL 6 0.925 18.879 18.879 17 1HG1 VAL 6 1HG1 VAL 6 0.459 16.615 16.615 18 2HG1 VAL 6 3HG1 VAL 6 -0.724 16.358 16.358 19 3HG1 VAL 6 2HG1 VAL 6 -0.994 17.614 17.614 20 1HG2 VAL 6 1HG2 VAL 6 -0.930 17.963 17.963 21 2HG2 VAL 6 3HG2 VAL 6 0.020 19.450 19.450 22 3HG2 VAL 6 2HG2 VAL 6 -1.281 19.238 19.238 23 H GLN 7 H GLN 7 3.643 18.646 18.646 24 HA GLN 7 HA GLN 7 4.285 17.158 17.158 25 1HB GLN 7 2HB GLN 7 5.750 19.141 19.141 26 2HB GLN 7 1HB GLN 7 6.644 18.227 18.227 27 1HG GLN 7 2HG GLN 7 5.425 19.138 19.138 28 2HG GLN 7 1HG GLN 7 4.055 19.559 19.559 29 1HE2 GLN 7 2HE2 GLN 7 5.672 22.537 22.537 30 2HE2 GLN 7 1HE2 GLN 7 4.657 21.274 21.274 31 H ALA 8 H ALA 8 5.562 17.027 17.027 32 HA ALA 8 HA ALA 8 7.499 15.017 15.017 33 1HB ALA 8 2HB ALA 8 6.038 15.862 15.862 34 2HB ALA 8 1HB ALA 8 7.298 14.628 14.628 35 3HB ALA 8 3HB ALA 8 7.679 16.282 16.282 36 H GLU 9 H GLU 9 4.175 14.841 14.841 37 HA GLU 9 HA GLU 9 4.089 12.037 12.037 38 1HB GLU 9 2HB GLU 9 2.426 13.852 13.852 39 2HB GLU 9 1HB GLU 9 1.663 13.649 13.649 40 1HG GLU 9 2HG GLU 9 1.436 11.227 11.227 41 2HG GLU 9 1HG GLU 9 2.195 11.428 11.428 42 H GLU 10 H GLU 10 3.534 14.138 14.138 43 HA GLU 10 HA GLU 10 2.287 12.256 12.256 44 1HB GLU 10 2HB GLU 10 2.415 14.746 14.746 45 2HB GLU 10 1HB GLU 10 4.100 14.517 14.517 46 1HG GLU 10 2HG GLU 10 3.194 12.735 12.735 47 2HG GLU 10 1HG GLU 10 1.617 13.469 13.469 48 H GLN 11 H GLN 11 5.677 13.081 13.081 49 HA GLN 11 HA GLN 11 6.808 11.486 11.486 50 1HB GLN 11 2HB GLN 11 7.803 12.704 12.704 51 2HB GLN 11 1HB GLN 11 8.782 11.446 11.446 52 1HG GLN 11 2HG GLN 11 8.585 12.738 12.738 53 2HG GLN 11 1HG GLN 11 7.870 14.053 14.053 54 1HE2 GLN 11 2HE2 GLN 11 11.015 14.454 14.454 55 2HE2 GLN 11 1HE2 GLN 11 9.379 14.191 14.191 56 H LYS 12 H LYS 12 5.720 10.766 10.766 57 HA LYS 12 HA LYS 12 6.858 8.115 8.115 58 1HB LYS 12 2HB LYS 12 5.086 9.723 9.723 59 2HB LYS 12 1HB LYS 12 5.073 7.968 7.968 60 1HG LYS 12 2HG LYS 12 7.478 7.932 7.932 61 2HG LYS 12 1HG LYS 12 7.589 9.660 9.660 62 1HD LYS 12 2HD LYS 12 6.740 10.254 10.254 63 2HD LYS 12 1HD LYS 12 5.695 8.836 8.836 64 1HE LYS 12 2HE LYS 12 7.518 8.701 8.701 65 2HE LYS 12 1HE LYS 12 7.658 7.414 7.414 66 1HZ LYS 12 2HZ LYS 12 9.104 10.001 10.001 67 2HZ LYS 12 1HZ LYS 12 9.773 8.577 8.577 68 3HZ LYS 12 3HZ LYS 12 9.325 8.641 8.641 69 H LEU 13 H LEU 13 3.767 9.571 9.571 70 HA LEU 13 HA LEU 13 2.212 7.210 7.210 71 1HB LEU 13 2HB LEU 13 1.975 9.938 9.938 72 2HB LEU 13 1HB LEU 13 0.898 8.652 8.652 73 HG LEU 13 HG LEU 13 1.231 8.933 8.933 74 1HD1 LEU 13 2HD1 LEU 13 1.068 11.295 11.295 75 2HD1 LEU 13 1HD1 LEU 13 -0.483 10.866 10.866 76 3HD1 LEU 13 3HD1 LEU 13 -0.279 10.816 10.816 77 1HD2 LEU 13 1HD2 LEU 13 -0.878 8.183 8.183 78 2HD2 LEU 13 3HD2 LEU 13 -0.339 7.311 7.311 79 3HD2 LEU 13 2HD2 LEU 13 -1.386 8.722 8.722 80 H ILE 14 H ILE 14 4.209 8.860 8.860 81 HA ILE 14 HA ILE 14 3.507 7.195 7.195 82 HB ILE 14 HB ILE 14 6.066 8.759 8.759 83 1HG1 ILE 14 2HG1 ILE 14 3.687 9.698 9.698 84 2HG1 ILE 14 1HG1 ILE 14 3.727 9.942 9.942 85 1HG2 ILE 14 1HG2 ILE 14 4.729 7.501 7.501 86 2HG2 ILE 14 3HG2 ILE 14 5.863 8.841 8.841 87 3HG2 ILE 14 2HG2 ILE 14 6.397 7.324 7.324 88 1HD1 ILE 14 2HD1 ILE 14 6.112 10.904 10.904 89 2HD1 ILE 14 1HD1 ILE 14 5.575 11.056 11.056 90 3HD1 ILE 14 3HD1 ILE 14 4.716 11.909 11.909 91 H SER 15 H SER 15 6.418 7.259 7.259 92 HA SER 15 HA SER 15 7.637 4.967 4.967 93 1HB SER 15 2HB SER 15 8.872 4.874 4.874 94 2HB SER 15 1HB SER 15 8.885 6.470 6.470 95 HG SER 15 HG SER 15 7.536 5.538 5.538 96 H GLU 16 H GLU 16 5.114 5.339 5.339 97 HA GLU 16 HA GLU 16 5.215 2.680 2.680 98 1HB GLU 16 2HB GLU 16 4.070 4.662 4.662 99 2HB GLU 16 1HB GLU 16 2.778 4.466 4.466 100 1HG GLU 16 2HG GLU 16 2.505 2.100 2.100 101 2HG GLU 16 1HG GLU 16 3.712 2.389 2.389 102 H GLU 17 H GLU 17 3.579 4.216 4.216 103 HA GLU 17 HA GLU 17 1.863 1.999 1.999 104 1HB GLU 17 2HB GLU 17 1.680 4.507 4.507 105 2HB GLU 17 1HB GLU 17 2.722 3.994 3.994 106 1HG GLU 17 2HG GLU 17 1.109 2.176 2.176 107 2HG GLU 17 1HG GLU 17 0.048 2.776 2.776 108 H ASP 18 H ASP 18 5.070 3.038 3.038 109 HA ASP 18 HA ASP 18 5.414 1.286 1.286 110 1HB ASP 18 2HB ASP 18 6.910 3.256 3.256 111 2HB ASP 18 1HB ASP 18 7.668 2.071 2.071 112 H LEU 19 H LEU 19 6.147 0.926 0.926 113 HA LEU 19 HA LEU 19 7.344 -1.627 -1.627 114 1HB LEU 19 2HB LEU 19 7.209 0.055 0.055 115 2HB LEU 19 1HB LEU 19 5.706 -0.788 -0.788 116 HG LEU 19 HG LEU 19 7.249 -2.933 -2.933 117 1HD1 LEU 19 2HD1 LEU 19 9.191 -1.356 -1.356 118 2HD1 LEU 19 1HD1 LEU 19 9.211 -0.944 -0.944 119 3HD1 LEU 19 3HD1 LEU 19 9.521 -2.603 -2.603 120 1HD2 LEU 19 1HD2 LEU 19 6.891 -1.177 -1.177 121 2HD2 LEU 19 3HD2 LEU 19 6.154 -2.740 -2.740 122 3HD2 LEU 19 2HD2 LEU 19 7.851 -2.653 -2.653 123 H LEU 20 H LEU 20 3.991 -0.587 -0.587 124 HA LEU 20 HA LEU 20 2.925 -3.212 -3.212 125 1HB LEU 20 2HB LEU 20 1.799 -0.505 -0.505 126 2HB LEU 20 1HB LEU 20 0.778 -1.905 -1.905 127 HG LEU 20 HG LEU 20 2.252 -1.875 -1.875 128 1HD1 LEU 20 1HD1 LEU 20 1.303 0.460 0.460 129 2HD1 LEU 20 3HD1 LEU 20 -0.295 -0.284 -0.284 130 3HD1 LEU 20 2HD1 LEU 20 0.690 -0.399 -0.399 131 1HD2 LEU 20 2HD2 LEU 20 -0.247 -2.976 -2.976 132 2HD2 LEU 20 1HD2 LEU 20 0.906 -3.738 -3.738 133 3HD2 LEU 20 3HD2 LEU 20 -0.290 -2.604 -2.604 134 H ARG 21 H ARG 21 3.632 -1.223 -1.223 135 HA ARG 21 HA ARG 21 2.117 -2.596 -2.596 136 1HB ARG 21 2HB ARG 21 4.534 -0.843 -0.843 137 2HB ARG 21 1HB ARG 21 4.149 -1.779 -1.779 138 1HG ARG 21 2HG ARG 21 2.239 -0.591 -0.591 139 2HG ARG 21 1HG ARG 21 1.873 -0.365 -0.365 140 1HD ARG 21 2HD ARG 21 2.512 1.756 1.756 141 2HD ARG 21 1HD ARG 21 3.537 1.373 1.373 142 HE ARG 21 HE ARG 21 5.318 1.167 1.167 143 1HH1 ARG 21 1HH1 ARG 21 2.321 0.914 0.914 144 2HH1 ARG 21 2HH1 ARG 21 3.111 0.890 0.890 145 1HH2 ARG 21 1HH2 ARG 21 6.307 1.132 1.132 146 2HH2 ARG 21 2HH2 ARG 21 5.348 1.012 1.012 147 H LYS 22 H LYS 22 5.531 -2.994 -2.994 148 HA LYS 22 HA LYS 22 6.063 -5.195 -5.195 149 1HB LYS 22 2HB LYS 22 7.367 -3.994 -3.994 150 2HB LYS 22 1HB LYS 22 7.837 -5.633 -5.633 151 1HG LYS 22 2HG LYS 22 9.315 -4.100 -4.100 152 2HG LYS 22 1HG LYS 22 8.222 -4.790 -4.790 153 1HD LYS 22 2HD LYS 22 7.060 -2.816 -2.816 154 2HD LYS 22 1HD LYS 22 7.381 -2.267 -2.267 155 1HE LYS 22 2HE LYS 22 8.816 -0.872 -0.872 156 2HE LYS 22 1HE LYS 22 9.895 -2.238 -2.238 157 1HZ LYS 22 1HZ LYS 22 9.101 -3.121 -3.121 158 2HZ LYS 22 3HZ LYS 22 8.372 -1.613 -1.613 159 3HZ LYS 22 2HZ LYS 22 10.058 -1.719 -1.719 160 H ARG 23 H ARG 23 4.680 -4.939 -4.939 161 HA ARG 23 HA ARG 23 4.850 -7.706 -7.706 162 1HB ARG 23 2HB ARG 23 3.255 -5.380 -5.380 163 2HB ARG 23 1HB ARG 23 2.896 -7.018 -7.018 164 1HG ARG 23 2HG ARG 23 5.755 -6.153 -6.153 165 2HG ARG 23 1HG ARG 23 4.700 -5.504 -5.504 166 1HD ARG 23 2HD ARG 23 4.822 -8.457 -8.457 167 2HD ARG 23 1HD ARG 23 5.916 -7.700 -7.700 168 HE ARG 23 HE ARG 23 3.130 -8.293 -8.293 169 1HH1 ARG 23 1HH1 ARG 23 5.734 -6.124 -6.124 170 2HH1 ARG 23 2HH1 ARG 23 5.028 -5.707 -5.707 171 1HH2 ARG 23 1HH2 ARG 23 2.244 -7.722 -7.722 172 2HH2 ARG 23 2HH2 ARG 23 3.069 -6.605 -6.605 173 H ARG 24 H ARG 24 2.349 -5.681 -5.681 174 HA ARG 24 HA ARG 24 0.313 -7.635 -7.635 175 1HB ARG 24 2HB ARG 24 0.134 -5.105 -5.105 176 2HB ARG 24 1HB ARG 24 0.688 -5.487 -5.487 177 1HG ARG 24 2HG ARG 24 -1.192 -7.246 -7.246 178 2HG ARG 24 1HG ARG 24 -1.828 -6.422 -6.422 179 1HD ARG 24 2HD ARG 24 -2.208 -4.418 -4.418 180 2HD ARG 24 1HD ARG 24 -1.128 -4.880 -4.880 181 HE ARG 24 HE ARG 24 -3.914 -5.584 -5.584 182 1HH1 ARG 24 1HH1 ARG 24 -0.833 -6.551 -6.551 183 2HH1 ARG 24 2HH1 ARG 24 -1.554 -7.489 -7.489 184 1HH2 ARG 24 1HH2 ARG 24 -4.812 -6.817 -6.817 185 2HH2 ARG 24 2HH2 ARG 24 -3.788 -7.639 -7.639 186 H GLU 25 H GLU 25 2.998 -6.864 -6.864 187 HA GLU 25 HA GLU 25 2.179 -8.564 -8.564 188 1HB GLU 25 2HB GLU 25 4.866 -7.398 -7.398 189 2HB GLU 25 1HB GLU 25 4.595 -8.353 -8.353 190 1HG GLU 25 2HG GLU 25 2.787 -6.742 -6.742 191 2HG GLU 25 1HG GLU 25 3.233 -5.747 -5.747 192 H GLN 26 H GLN 26 4.483 -8.939 -8.939 193 HA GLN 26 HA GLN 26 5.273 -11.588 -11.588 194 1HB GLN 26 2HB GLN 26 5.431 -9.976 -9.976 195 2HB GLN 26 1HB GLN 26 5.995 -11.645 -11.645 196 1HG GLN 26 2HG GLN 26 7.312 -10.843 -10.843 197 2HG GLN 26 1HG GLN 26 7.048 -9.226 -9.226 198 1HE2 GLN 26 2HE2 GLN 26 9.201 -11.813 -11.813 199 2HE2 GLN 26 1HE2 GLN 26 7.881 -12.413 -12.413 200 H LEU 27 H LEU 27 2.814 -10.257 -10.257 201 HA LEU 27 HA LEU 27 1.992 -12.695 -12.695 202 1HB LEU 27 2HB LEU 27 0.522 -10.094 -10.094 203 2HB LEU 27 1HB LEU 27 -0.177 -11.451 -11.451 204 HG LEU 27 HG LEU 27 2.536 -10.376 -10.376 205 1HD1 LEU 27 1HD1 LEU 27 0.981 -8.459 -8.459 206 2HD1 LEU 27 3HD1 LEU 27 -0.150 -9.382 -9.382 207 3HD1 LEU 27 2HD1 LEU 27 1.421 -8.924 -8.924 208 1HD2 LEU 27 2HD2 LEU 27 1.217 -12.578 -12.578 209 2HD2 LEU 27 1HD2 LEU 27 2.266 -11.652 -11.652 210 3HD2 LEU 27 3HD2 LEU 27 0.522 -11.403 -11.403 211 H LYS 28 H LYS 28 0.891 -10.958 -10.958 212 HA LYS 28 HA LYS 28 -1.212 -12.781 -12.781 213 1HB LYS 28 2HB LYS 28 -1.032 -10.424 -10.424 214 2HB LYS 28 1HB LYS 28 0.275 -10.975 -10.975 215 1HG LYS 28 2HG LYS 28 -1.136 -12.281 -12.281 216 2HG LYS 28 1HG LYS 28 -2.317 -12.482 -12.482 217 1HD LYS 28 2HD LYS 28 -1.861 -9.707 -9.707 218 2HD LYS 28 1HD LYS 28 -2.722 -10.802 -10.802 219 1HE LYS 28 2HE LYS 28 -3.496 -10.546 -10.546 220 2HE LYS 28 1HE LYS 28 -4.134 -9.441 -9.441 221 1HZ LYS 28 3HZ LYS 28 -4.831 -11.453 -11.453 222 2HZ LYS 28 2HZ LYS 28 -4.416 -12.392 -12.392 223 3HZ LYS 28 1HZ LYS 28 -5.650 -11.230 -11.230 224 H HIS 29 H HIS 29 2.204 -12.582 -12.582 225 HA HIS 29 HA HIS 29 2.270 -14.466 -14.466 226 1HB HIS 29 2HB HIS 29 4.302 -13.451 -13.451 227 2HB HIS 29 1HB HIS 29 4.699 -14.809 -14.809 228 HD1 HIS 29 HD1 HIS 29 3.287 -13.978 -13.978 229 HD2 HIS 29 HD2 HIS 29 5.521 -11.329 -11.329 230 HE1 HIS 29 HE1 HIS 29 3.979 -12.091 -12.091 231 H LYS 30 H LYS 30 2.357 -14.809 -14.809 232 HA LYS 30 HA LYS 30 2.880 -17.656 -17.656 233 1HB LYS 30 2HB LYS 30 3.594 -16.158 -16.158 234 2HB LYS 30 1HB LYS 30 1.893 -16.037 -16.037 235 1HG LYS 30 2HG LYS 30 1.740 -18.364 -18.364 236 2HG LYS 30 1HG LYS 30 3.262 -18.705 -18.705 237 1HD LYS 30 2HD LYS 30 3.261 -16.824 -16.824 238 2HD LYS 30 1HD LYS 30 3.197 -18.562 -18.562 239 1HE LYS 30 2HE LYS 30 5.321 -18.917 -18.917 240 2HE LYS 30 1HE LYS 30 5.207 -17.611 -17.611 241 1HZ LYS 30 1HZ LYS 30 5.265 -17.017 -17.017 242 2HZ LYS 30 3HZ LYS 30 6.710 -17.312 -17.312 243 3HZ LYS 30 2HZ LYS 30 5.705 -16.023 -16.023 244 H LEU 31 H LEU 31 0.103 -15.530 -15.530 245 HA LEU 31 HA LEU 31 -1.766 -17.542 -17.542 246 1HB LEU 31 2HB LEU 31 -1.865 -14.830 -14.830 247 2HB LEU 31 1HB LEU 31 -2.771 -15.214 -15.214 248 HG LEU 31 HG LEU 31 -4.286 -15.051 -15.051 249 1HD1 LEU 31 3HD1 LEU 31 -4.602 -16.804 -16.804 250 2HD1 LEU 31 2HD1 LEU 31 -3.999 -17.983 -17.983 251 3HD1 LEU 31 1HD1 LEU 31 -5.477 -17.083 -17.083 252 1HD2 LEU 31 3HD2 LEU 31 -2.289 -15.948 -15.948 253 2HD2 LEU 31 2HD2 LEU 31 -3.975 -16.155 -16.155 254 3HD2 LEU 31 1HD2 LEU 31 -3.099 -17.490 -17.490 255 H GLU 32 H GLU 32 -0.721 -16.195 -16.195 256 HA GLU 32 HA GLU 32 -2.660 -17.428 -17.428 257 1HB GLU 32 2HB GLU 32 -0.934 -15.598 -15.598 258 2HB GLU 32 1HB GLU 32 0.174 -16.941 -16.941 259 1HG GLU 32 2HG GLU 32 -1.509 -17.943 -17.943 260 2HG GLU 32 1HG GLU 32 -2.513 -16.509 -16.509 261 H GLN 33 H GLN 33 0.532 -18.491 -18.491 262 HA GLN 33 HA GLN 33 0.420 -20.980 -20.980 263 1HB GLN 33 2HB GLN 33 2.260 -19.984 -19.984 264 2HB GLN 33 1HB GLN 33 2.438 -21.548 -21.548 265 1HG GLN 33 2HG GLN 33 2.199 -19.076 -19.076 266 2HG GLN 33 1HG GLN 33 3.743 -19.442 -19.442 267 1HE2 GLN 33 2HE2 GLN 33 4.452 -22.199 -22.199 268 2HE2 GLN 33 1HE2 GLN 33 4.905 -21.348 -21.348 269 H LEU 34 H LEU 34 0.650 -20.331 -20.331 270 HA LEU 34 HA LEU 34 -1.025 -22.730 -22.730 271 1HB LEU 34 2HB LEU 34 1.122 -21.485 -21.485 272 2HB LEU 34 1HB LEU 34 0.056 -22.785 -22.785 273 HG LEU 34 HG LEU 34 1.484 -23.164 -23.164 274 1HD1 LEU 34 3HD1 LEU 34 3.101 -22.217 -22.217 275 2HD1 LEU 34 2HD1 LEU 34 2.893 -23.787 -23.787 276 3HD1 LEU 34 1HD1 LEU 34 3.564 -23.689 -23.689 277 1HD2 LEU 34 3HD2 LEU 34 0.617 -24.868 -24.868 278 2HD2 LEU 34 2HD2 LEU 34 0.026 -24.925 -24.925 279 3HD2 LEU 34 1HD2 LEU 34 1.652 -25.497 -25.497 280 1HN NH2 35 1HT LEU 34 -0.191 -19.812 -19.812 281 2HN NH2 35 2HT LEU 34 -1.800 -19.453 -19.453 282 1H ACE 2 1HA ACE 2 0.872 27.502 27.502 283 2H ACE 2 2HA ACE 2 -0.207 26.585 26.585 284 3H ACE 2 3HA ACE 2 -0.406 26.509 26.509 285 H CYS 3 H CYS 3 -0.285 24.126 24.126 286 HA CYS 3 HA CYS 3 2.440 23.159 23.159 287 1HB CYS 3 2HB CYS 3 -0.286 21.931 21.931 288 2HB CYS 3 1HB CYS 3 1.106 20.888 20.888 289 H GLY 4 H GLY 4 -0.140 22.064 22.064 290 1HA GLY 4 2HA GLY 4 0.307 22.408 22.408 291 2HA GLY 4 1HA GLY 4 1.911 21.766 21.766 292 H GLY 5 H GLY 5 -0.298 20.787 20.787 293 1HA GLY 5 2HA GLY 5 -0.579 18.527 18.527 294 2HA GLY 5 1HA GLY 5 -0.279 18.008 18.008 295 H MET 6 H MET 6 -2.025 19.700 19.700 296 HA MET 6 HA MET 6 -4.208 19.825 19.825 297 1HB MET 6 2HB MET 6 -4.792 19.524 19.524 298 2HB MET 6 1HB MET 6 -5.962 20.012 20.012 299 1HG MET 6 2HG MET 6 -4.905 22.068 22.068 300 2HG MET 6 1HG MET 6 -3.367 21.508 21.508 301 1HE MET 6 3HE MET 6 -6.824 22.719 22.719 302 2HE MET 6 2HE MET 6 -5.789 24.113 24.113 303 3HE MET 6 1HE MET 6 -6.838 23.514 23.514 304 H ARG 7 H ARG 7 -6.385 18.594 18.594 305 HA ARG 7 HA ARG 7 -5.897 15.894 15.894 306 1HB ARG 7 2HB ARG 7 -7.919 17.535 17.535 307 2HB ARG 7 1HB ARG 7 -8.631 16.724 16.724 308 1HG ARG 7 2HG ARG 7 -8.675 14.657 14.657 309 2HG ARG 7 1HG ARG 7 -7.312 15.044 15.044 310 1HD ARG 7 2HD ARG 7 -8.634 16.232 16.232 311 2HD ARG 7 1HD ARG 7 -9.863 16.592 16.592 312 HE ARG 7 HE ARG 7 -9.790 14.301 14.301 313 1HH1 ARG 7 1HH1 ARG 7 -10.710 15.371 15.371 314 2HH1 ARG 7 2HH1 ARG 7 -11.923 14.151 14.151 315 1HH2 ARG 7 1HH2 ARG 7 -11.382 12.726 12.726 316 2HH2 ARG 7 2HH2 ARG 7 -12.301 12.667 12.667 317 H ARG 8 H ARG 8 -6.692 17.453 17.453 318 HA ARG 8 HA ARG 8 -7.757 15.293 15.293 319 1HB ARG 8 2HB ARG 8 -7.407 17.823 17.823 320 2HB ARG 8 1HB ARG 8 -5.902 17.216 17.216 321 1HG ARG 8 2HG ARG 8 -7.112 15.614 15.614 322 2HG ARG 8 1HG ARG 8 -8.636 16.052 16.052 323 1HD ARG 8 2HD ARG 8 -6.953 18.117 18.117 324 2HD ARG 8 1HD ARG 8 -8.099 17.119 17.119 325 HE ARG 8 HE ARG 8 -9.528 18.164 18.164 326 1HH1 ARG 8 1HH1 ARG 8 -7.694 19.449 19.449 327 2HH1 ARG 8 2HH1 ARG 8 -8.648 20.888 20.888 328 1HH2 ARG 8 1HH2 ARG 8 -10.747 20.053 20.053 329 2HH2 ARG 8 2HH2 ARG 8 -10.362 21.229 21.229 330 H LYS 9 H LYS 9 -4.373 16.389 16.389 331 HA LYS 9 HA LYS 9 -3.287 14.281 14.281 332 1HB LYS 9 2HB LYS 9 -2.190 16.521 16.521 333 2HB LYS 9 1HB LYS 9 -1.758 15.668 15.668 334 1HG LYS 9 2HG LYS 9 0.096 15.161 15.161 335 2HG LYS 9 1HG LYS 9 -0.946 13.812 13.812 336 1HD LYS 9 2HD LYS 9 -1.333 14.632 14.632 337 2HD LYS 9 1HD LYS 9 -1.267 16.313 16.313 338 1HE LYS 9 2HE LYS 9 1.299 15.615 15.615 339 2HE LYS 9 1HE LYS 9 0.935 14.517 14.517 340 1HZ LYS 9 2HZ LYS 9 -0.082 16.638 16.638 341 2HZ LYS 9 1HZ LYS 9 0.931 17.456 17.456 342 3HZ LYS 9 3HZ LYS 9 1.598 16.396 16.396 343 H ASN 10 H ASN 10 -3.494 14.766 14.766 344 HA ASN 10 HA ASN 10 -2.292 12.332 12.332 345 1HB ASN 10 2HB ASN 10 -4.383 13.972 13.972 346 2HB ASN 10 1HB ASN 10 -3.440 12.668 12.668 347 1HD2 ASN 10 2HD2 ASN 10 -0.513 14.622 14.622 348 2HD2 ASN 10 1HD2 ASN 10 -1.204 13.079 13.079 349 H ASP 11 H ASP 11 -5.568 13.145 13.145 350 HA ASP 11 HA ASP 11 -6.871 10.806 10.806 351 1HB ASP 11 2HB ASP 11 -7.452 12.884 12.884 352 2HB ASP 11 1HB ASP 11 -8.393 11.391 11.391 353 H THR 12 H THR 12 -5.165 11.580 11.580 354 HA THR 12 HA THR 12 -5.817 9.206 9.206 355 HB THR 12 HB THR 12 -3.265 10.797 10.797 356 HG1 THR 12 HG1 THR 12 -4.391 12.276 12.276 357 1HG2 THR 12 1HG2 THR 12 -3.868 8.514 8.514 358 2HG2 THR 12 3HG2 THR 12 -4.856 9.571 9.571 359 3HG2 THR 12 2HG2 THR 12 -3.115 9.835 9.835 360 H HIS 13 H HIS 13 -3.327 10.016 10.016 361 HA HIS 13 HA HIS 13 -1.820 7.589 7.589 362 1HB HIS 13 2HB HIS 13 -1.783 9.690 9.690 363 2HB HIS 13 1HB HIS 13 -0.706 8.294 8.294 364 HD1 HIS 13 HD1 HIS 13 0.258 8.079 8.079 365 HD2 HIS 13 HD2 HIS 13 -0.344 11.802 11.802 366 HE1 HIS 13 HE1 HIS 13 1.668 9.733 9.733 367 H GLN 14 H GLN 14 -4.217 8.769 8.769 368 HA GLN 14 HA GLN 14 -4.147 6.543 6.543 369 1HB GLN 14 2HB GLN 14 -6.162 8.700 8.700 370 2HB GLN 14 1HB GLN 14 -6.566 7.355 7.355 371 1HG GLN 14 2HG GLN 14 -4.726 7.872 7.872 372 2HG GLN 14 1HG GLN 14 -4.086 9.061 9.061 373 1HE2 GLN 14 2HE2 GLN 14 -6.414 10.514 10.514 374 2HE2 GLN 14 1HE2 GLN 14 -5.310 9.231 9.231 375 H GLN 15 H GLN 15 -6.175 7.309 7.309 376 HA GLN 15 HA GLN 15 -7.889 5.084 5.084 377 1HB GLN 15 2HB GLN 15 -7.908 7.203 7.203 378 2HB GLN 15 1HB GLN 15 -7.012 6.142 6.142 379 1HG GLN 15 2HG GLN 15 -9.180 5.623 5.623 380 2HG GLN 15 1HG GLN 15 -8.934 4.425 4.425 381 1HE2 GLN 15 2HE2 GLN 15 -11.892 7.050 7.050 382 2HE2 GLN 15 1HE2 GLN 15 -11.128 6.713 6.713 383 H ASP 16 H ASP 16 -4.956 5.528 5.528 384 HA ASP 16 HA ASP 16 -4.867 2.896 2.896 385 1HB ASP 16 2HB ASP 16 -3.472 5.099 5.099 386 2HB ASP 16 1HB ASP 16 -2.305 4.334 4.334 387 H ILE 17 H ILE 17 -3.444 4.371 4.371 388 HA ILE 17 HA ILE 17 -1.897 2.163 2.163 389 HB ILE 17 HB ILE 17 -3.057 4.579 4.579 390 1HG1 ILE 17 2HG1 ILE 17 -0.201 3.615 3.615 391 2HG1 ILE 17 1HG1 ILE 17 -0.924 4.496 4.496 392 1HG2 ILE 17 3HG2 ILE 17 -1.825 2.171 2.171 393 2HG2 ILE 17 2HG2 ILE 17 -1.662 3.783 3.783 394 3HG2 ILE 17 1HG2 ILE 17 -3.262 3.079 3.079 395 1HD1 ILE 17 3HD1 ILE 17 -1.229 5.624 5.624 396 2HD1 ILE 17 2HD1 ILE 17 0.332 5.789 5.789 397 3HD1 ILE 17 1HD1 ILE 17 -1.118 6.461 6.461 398 H ASP 18 H ASP 18 -4.839 3.313 3.313 399 HA ASP 18 HA ASP 18 -5.420 1.136 1.136 400 1HB ASP 18 2HB ASP 18 -7.042 3.308 3.308 401 2HB ASP 18 1HB ASP 18 -7.950 1.896 1.896 402 H ASP 19 H ASP 19 -5.947 1.468 1.468 403 HA ASP 19 HA ASP 19 -7.674 -0.810 -0.810 404 1HB ASP 19 2HB ASP 19 -7.418 1.133 1.133 405 2HB ASP 19 1HB ASP 19 -5.928 0.344 0.344 406 H LEU 20 H LEU 20 -4.210 -0.206 -0.206 407 HA LEU 20 HA LEU 20 -3.526 -2.820 -2.820 408 1HB LEU 20 2HB LEU 20 -1.895 -0.640 -0.640 409 2HB LEU 20 1HB LEU 20 -1.201 -2.155 -2.155 410 HG LEU 20 HG LEU 20 -2.893 -0.430 -0.430 411 1HD1 LEU 20 3HD1 LEU 20 -0.025 -0.093 -0.093 412 2HD1 LEU 20 2HD1 LEU 20 -0.491 0.266 0.266 413 3HD1 LEU 20 1HD1 LEU 20 -1.243 1.139 1.139 414 1HD2 LEU 20 3HD2 LEU 20 -1.028 -2.756 -2.756 415 2HD2 LEU 20 2HD2 LEU 20 -2.551 -2.447 -2.447 416 3HD2 LEU 20 1HD2 LEU 20 -1.084 -1.604 -1.604 417 H LYS 21 H LYS 21 -3.513 -1.247 -1.247 418 HA LYS 21 HA LYS 21 -2.419 -3.382 -3.382 419 1HB LYS 21 2HB LYS 21 -4.244 -1.104 -1.104 420 2HB LYS 21 1HB LYS 21 -3.704 -2.299 -2.299 421 1HG LYS 21 2HG LYS 21 -1.691 -0.944 -0.944 422 2HG LYS 21 1HG LYS 21 -2.299 -0.110 -0.110 423 1HD LYS 21 2HD LYS 21 -1.432 -2.942 -2.942 424 2HD LYS 21 1HD LYS 21 -0.167 -1.736 -1.736 425 1HE LYS 21 2HE LYS 21 -2.379 -1.315 -1.315 426 2HE LYS 21 1HE LYS 21 -0.914 -2.203 -2.203 427 1HZ LYS 21 1HZ LYS 21 -0.720 0.434 0.434 428 2HZ LYS 21 3HZ LYS 21 -1.005 0.334 0.334 429 3HZ LYS 21 2HZ LYS 21 0.401 -0.353 -0.353 430 H ARG 22 H ARG 22 -5.709 -2.673 -2.673 431 HA ARG 22 HA ARG 22 -7.063 -4.563 -4.563 432 1HB ARG 22 2HB ARG 22 -7.672 -3.206 -3.206 433 2HB ARG 22 1HB ARG 22 -8.704 -4.514 -4.514 434 1HG ARG 22 2HG ARG 22 -9.164 -3.348 -3.348 435 2HG ARG 22 1HG ARG 22 -7.982 -2.099 -2.099 436 1HD ARG 22 2HD ARG 22 -9.334 -1.497 -1.497 437 2HD ARG 22 1HD ARG 22 -10.539 -2.686 -2.686 438 HE ARG 22 HE ARG 22 -10.196 -0.058 -0.058 439 1HH1 ARG 22 1HH1 ARG 22 -11.172 -3.332 -3.332 440 2HH1 ARG 22 2HH1 ARG 22 -12.199 -2.842 -2.842 441 1HH2 ARG 22 1HH2 ARG 22 -11.544 0.537 0.537 442 2HH2 ARG 22 2HH2 ARG 22 -12.409 -0.671 -0.671 443 H GLN 23 H GLN 23 -5.989 -4.811 -4.811 444 HA GLN 23 HA GLN 23 -6.625 -7.565 -7.565 445 1HB GLN 23 2HB GLN 23 -5.055 -5.577 -5.577 446 2HB GLN 23 1HB GLN 23 -4.752 -7.286 -7.286 447 1HG GLN 23 2HG GLN 23 -7.605 -6.478 -6.478 448 2HG GLN 23 1HG GLN 23 -6.733 -5.896 -5.896 449 1HE2 GLN 23 2HE2 GLN 23 -6.635 -9.978 -9.978 450 2HE2 GLN 23 1HE2 GLN 23 -6.258 -8.994 -8.994 451 H ASN 24 H ASN 24 -3.565 -5.869 -5.869 452 HA ASN 24 HA ASN 24 -1.930 -8.164 -8.164 453 1HB ASN 24 2HB ASN 24 -1.601 -5.509 -5.509 454 2HB ASN 24 1HB ASN 24 -0.341 -6.724 -6.724 455 1HD2 ASN 24 2HD2 ASN 24 0.442 -4.749 -4.749 456 2HD2 ASN 24 1HD2 ASN 24 0.869 -5.045 -5.045 457 H ALA 25 H ALA 25 -4.043 -6.607 -6.607 458 HA ALA 25 HA ALA 25 -3.072 -7.781 -7.781 459 1HB ALA 25 2HB ALA 25 -5.758 -6.717 -6.717 460 2HB ALA 25 1HB ALA 25 -5.551 -7.504 -7.504 461 3HB ALA 25 3HB ALA 25 -4.619 -6.059 -6.059 462 H LEU 26 H LEU 26 -5.889 -8.775 -8.775 463 HA LEU 26 HA LEU 26 -6.278 -11.235 -11.235 464 1HB LEU 26 2HB LEU 26 -7.205 -10.082 -10.082 465 2HB LEU 26 1HB LEU 26 -7.449 -11.802 -11.802 466 HG LEU 26 HG LEU 26 -8.428 -11.059 -11.059 467 1HD1 LEU 26 1HD1 LEU 26 -8.443 -8.454 -8.454 468 2HD1 LEU 26 3HD1 LEU 26 -9.451 -8.752 -8.752 469 3HD1 LEU 26 2HD1 LEU 26 -7.693 -8.758 -8.758 470 1HD2 LEU 26 1HD2 LEU 26 -9.633 -11.810 -11.810 471 2HD2 LEU 26 3HD2 LEU 26 -10.582 -11.052 -11.052 472 3HD2 LEU 26 2HD2 LEU 26 -10.078 -10.108 -10.108 473 H LEU 27 H LEU 27 -4.239 -10.280 -10.280 474 HA LEU 27 HA LEU 27 -3.654 -12.823 -12.823 475 1HB LEU 27 2HB LEU 27 -2.280 -10.168 -10.168 476 2HB LEU 27 1HB LEU 27 -1.386 -11.588 -11.588 477 HG LEU 27 HG LEU 27 -4.158 -11.024 -11.024 478 1HD1 LEU 27 2HD1 LEU 27 -2.703 -9.013 -9.013 479 2HD1 LEU 27 1HD1 LEU 27 -1.562 -10.047 -10.047 480 3HD1 LEU 27 3HD1 LEU 27 -3.187 -9.807 -9.807 481 1HD2 LEU 27 1HD2 LEU 27 -2.602 -13.202 -13.202 482 2HD2 LEU 27 3HD2 LEU 27 -3.660 -12.648 -12.648 483 3HD2 LEU 27 2HD2 LEU 27 -1.944 -12.243 -12.243 484 H GLU 28 H GLU 28 -1.480 -10.861 -10.861 485 HA GLU 28 HA GLU 28 0.260 -12.945 -12.945 486 1HB GLU 28 2HB GLU 28 0.975 -11.459 -11.459 487 2HB GLU 28 1HB GLU 28 0.876 -10.617 -10.617 488 1HG GLU 28 2HG GLU 28 -1.646 -10.223 -10.223 489 2HG GLU 28 1HG GLU 28 -0.787 -10.306 -10.306 490 H GLN 29 H GLN 29 -2.760 -11.899 -11.899 491 HA GLN 29 HA GLN 29 -2.581 -13.245 -13.245 492 1HB GLN 29 2HB GLN 29 -4.343 -11.564 -11.564 493 2HB GLN 29 1HB GLN 29 -5.106 -12.815 -12.815 494 1HG GLN 29 2HG GLN 29 -5.738 -14.072 -14.072 495 2HG GLN 29 1HG GLN 29 -4.436 -13.436 -13.436 496 1HE2 GLN 29 2HE2 GLN 29 -6.260 -10.523 -10.523 497 2HE2 GLN 29 1HE2 GLN 29 -4.701 -11.177 -11.177 498 H GLN 30 H GLN 30 -3.412 -14.352 -14.352 499 HA GLN 30 HA GLN 30 -4.145 -17.007 -17.007 500 1HB GLN 30 2HB GLN 30 -5.331 -15.648 -15.648 501 2HB GLN 30 1HB GLN 30 -4.057 -16.378 -16.378 502 1HG GLN 30 2HG GLN 30 -4.863 -18.513 -18.513 503 2HG GLN 30 1HG GLN 30 -5.506 -18.164 -18.164 504 1HE2 GLN 30 2HE2 GLN 30 -8.728 -17.929 -17.929 505 2HE2 GLN 30 1HE2 GLN 30 -7.727 -18.582 -18.582 506 H VAL 31 H VAL 31 -1.699 -15.357 -15.357 507 HA VAL 31 HA VAL 31 -0.315 -17.701 -17.701 508 HB VAL 31 HB VAL 31 0.789 -14.901 -14.901 509 1HG1 VAL 31 2HG1 VAL 31 2.492 -16.666 -16.666 510 2HG1 VAL 31 1HG1 VAL 31 1.642 -17.220 -17.220 511 3HG1 VAL 31 3HG1 VAL 31 2.385 -15.622 -15.622 512 1HG2 VAL 31 2HG2 VAL 31 -1.360 -15.538 -15.538 513 2HG2 VAL 31 1HG2 VAL 31 -0.192 -14.290 -14.290 514 3HG2 VAL 31 3HG2 VAL 31 -0.048 -15.906 -15.906 515 H ARG 32 H ARG 32 -0.124 -15.616 -15.616 516 HA ARG 32 HA ARG 32 2.321 -16.555 -16.555 517 1HB ARG 32 2HB ARG 32 1.065 -14.525 -14.525 518 2HB ARG 32 1HB ARG 32 -0.064 -15.616 -15.616 519 1HG ARG 32 2HG ARG 32 2.218 -16.652 -16.652 520 2HG ARG 32 1HG ARG 32 2.782 -15.006 -15.006 521 1HD ARG 32 2HD ARG 32 0.490 -14.395 -14.395 522 2HD ARG 32 1HD ARG 32 0.703 -15.997 -15.997 523 HE ARG 32 HE ARG 32 3.071 -14.351 -14.351 524 1HH1 ARG 32 1HH1 ARG 32 0.018 -15.162 -15.162 525 2HH1 ARG 32 2HH1 ARG 32 0.529 -14.657 -14.657 526 1HH2 ARG 32 1HH2 ARG 32 3.698 -13.703 -13.703 527 2HH2 ARG 32 2HH2 ARG 32 2.595 -13.837 -13.837 528 H ALA 33 H ALA 33 -0.963 -17.781 -17.781 529 HA ALA 33 HA ALA 33 -0.343 -19.798 -19.798 530 1HB ALA 33 2HB ALA 33 -2.755 -19.376 -19.376 531 2HB ALA 33 1HB ALA 33 -2.631 -20.656 -20.656 532 3HB ALA 33 3HB ALA 33 -2.609 -18.965 -18.965 533 H LEU 34 H LEU 34 -0.557 -19.575 -19.575 534 HA LEU 34 HA LEU 34 -0.162 -22.457 -22.457 535 1HB LEU 34 2HB LEU 34 -0.865 -20.192 -20.192 536 2HB LEU 34 1HB LEU 34 -0.038 -21.578 -21.578 537 HG LEU 34 HG LEU 34 -2.493 -21.830 -21.830 538 1HD1 LEU 34 3HD1 LEU 34 -0.780 -23.761 -23.761 539 2HD1 LEU 34 2HD1 LEU 34 -1.625 -23.804 -23.804 540 3HD1 LEU 34 1HD1 LEU 34 -2.514 -24.080 -24.080 541 1HD2 LEU 34 3HD2 LEU 34 -2.649 -20.557 -20.557 542 2HD2 LEU 34 2HD2 LEU 34 -3.909 -21.668 -21.668 543 3HD2 LEU 34 1HD2 LEU 34 -2.680 -22.215 -22.215 544 1HN NH2 35 1HT LEU 34 1.541 -22.737 -22.737 545 2HN NH2 35 2HT LEU 34 3.075 -22.105 -22.105 Start of MODEL 10 1 1H ACE 2 1HA ACE 2 0.638 27.613 27.613 2 2H ACE 2 2HA ACE 2 1.700 26.643 26.643 3 3H ACE 2 3HA ACE 2 0.008 26.187 26.187 4 H CYS 3 H CYS 3 2.721 24.891 24.891 5 HA CYS 3 HA CYS 3 1.890 23.416 23.416 6 1HB CYS 3 2HB CYS 3 2.627 25.783 25.783 7 2HB CYS 3 1HB CYS 3 4.243 25.096 25.096 8 H GLY 4 H GLY 4 4.656 24.685 24.685 9 1HA GLY 4 2HA GLY 4 6.477 22.601 22.601 10 2HA GLY 4 1HA GLY 4 6.519 23.654 23.654 11 H GLY 5 H GLY 5 6.977 20.718 20.718 12 1HA GLY 5 2HA GLY 5 6.746 19.135 19.135 13 2HA GLY 5 1HA GLY 5 5.193 19.863 19.863 14 H VAL 6 H VAL 6 4.288 19.969 19.969 15 HA VAL 6 HA VAL 6 3.049 17.410 17.410 16 HB VAL 6 HB VAL 6 3.238 19.488 19.488 17 1HG1 VAL 6 3HG1 VAL 6 1.368 17.185 17.185 18 2HG1 VAL 6 2HG1 VAL 6 0.957 18.472 18.472 19 3HG1 VAL 6 1HG1 VAL 6 2.347 17.433 17.433 20 1HG2 VAL 6 1HG2 VAL 6 1.333 19.228 19.228 21 2HG2 VAL 6 3HG2 VAL 6 2.411 20.581 20.581 22 3HG2 VAL 6 2HG2 VAL 6 1.030 20.261 20.261 23 H GLN 7 H GLN 7 5.876 18.844 18.844 24 HA GLN 7 HA GLN 7 6.266 17.011 17.011 25 1HB GLN 7 2HB GLN 7 8.380 18.463 18.463 26 2HB GLN 7 1HB GLN 7 8.596 17.746 17.746 27 1HG GLN 7 2HG GLN 7 6.752 19.258 19.258 28 2HG GLN 7 1HG GLN 7 6.798 20.071 20.071 29 1HE2 GLN 7 2HE2 GLN 7 9.537 21.023 21.023 30 2HE2 GLN 7 1HE2 GLN 7 8.192 20.043 20.043 31 H ALA 8 H ALA 8 7.059 16.878 16.878 32 HA ALA 8 HA ALA 8 8.615 14.443 14.443 33 1HB ALA 8 3HB ALA 8 7.586 15.934 15.934 34 2HB ALA 8 2HB ALA 8 8.604 14.497 14.497 35 3HB ALA 8 1HB ALA 8 9.223 15.977 15.977 36 H GLU 9 H GLU 9 5.460 15.363 15.363 37 HA GLU 9 HA GLU 9 4.667 12.774 12.774 38 1HB GLU 9 2HB GLU 9 3.576 15.006 15.006 39 2HB GLU 9 1HB GLU 9 2.765 14.915 14.915 40 1HG GLU 9 2HG GLU 9 1.192 13.817 13.817 41 2HG GLU 9 1HG GLU 9 2.216 12.441 12.441 42 H GLU 10 H GLU 10 4.176 14.574 14.574 43 HA GLU 10 HA GLU 10 2.551 12.633 12.633 44 1HB GLU 10 2HB GLU 10 2.962 15.079 15.079 45 2HB GLU 10 1HB GLU 10 4.434 14.481 14.481 46 1HG GLU 10 2HG GLU 10 3.029 12.804 12.804 47 2HG GLU 10 1HG GLU 10 1.594 13.592 13.592 48 H GLN 11 H GLN 11 6.018 13.035 13.035 49 HA GLN 11 HA GLN 11 6.862 11.247 11.247 50 1HB GLN 11 2HB GLN 11 8.240 12.887 12.887 51 2HB GLN 11 1HB GLN 11 8.357 11.493 11.493 52 1HG GLN 11 2HG GLN 11 8.903 10.973 10.973 53 2HG GLN 11 1HG GLN 11 10.103 11.943 11.943 54 1HE2 GLN 11 2HE2 GLN 11 11.436 8.741 8.741 55 2HE2 GLN 11 1HE2 GLN 11 11.599 10.054 10.054 56 H LYS 12 H LYS 12 5.735 10.753 10.753 57 HA LYS 12 HA LYS 12 6.513 7.985 7.985 58 1HB LYS 12 2HB LYS 12 4.803 9.790 9.790 59 2HB LYS 12 1HB LYS 12 4.785 8.046 8.046 60 1HG LYS 12 2HG LYS 12 7.345 8.188 8.188 61 2HG LYS 12 1HG LYS 12 7.135 9.934 9.934 62 1HD LYS 12 2HD LYS 12 6.184 9.811 9.811 63 2HD LYS 12 1HD LYS 12 5.550 8.185 8.185 64 1HE LYS 12 2HE LYS 12 7.347 7.897 7.897 65 2HE LYS 12 1HE LYS 12 8.001 7.414 7.414 66 1HZ LYS 12 1HZ LYS 12 8.283 10.136 10.136 67 2HZ LYS 12 3HZ LYS 12 9.461 8.924 8.924 68 3HZ LYS 12 2HZ LYS 12 9.042 9.524 9.524 69 H LEU 13 H LEU 13 3.548 9.765 9.765 70 HA LEU 13 HA LEU 13 1.787 7.572 7.572 71 1HB LEU 13 2HB LEU 13 1.805 10.356 10.356 72 2HB LEU 13 1HB LEU 13 0.679 9.215 9.215 73 HG LEU 13 HG LEU 13 0.891 9.459 9.459 74 1HD1 LEU 13 2HD1 LEU 13 0.436 11.714 11.714 75 2HD1 LEU 13 1HD1 LEU 13 -1.053 11.007 11.007 76 3HD1 LEU 13 3HD1 LEU 13 -0.810 11.148 11.148 77 1HD2 LEU 13 2HD2 LEU 13 -0.395 7.654 7.654 78 2HD2 LEU 13 1HD2 LEU 13 -1.033 8.199 8.199 79 3HD2 LEU 13 3HD2 LEU 13 -1.634 8.908 8.908 80 H ILE 14 H ILE 14 3.914 9.052 9.052 81 HA ILE 14 HA ILE 14 3.030 7.493 7.493 82 HB ILE 14 HB ILE 14 5.733 8.796 8.796 83 1HG1 ILE 14 2HG1 ILE 14 3.478 9.984 9.984 84 2HG1 ILE 14 1HG1 ILE 14 3.489 10.178 10.178 85 1HG2 ILE 14 1HG2 ILE 14 4.268 7.704 7.704 86 2HG2 ILE 14 3HG2 ILE 14 5.541 8.915 8.915 87 3HG2 ILE 14 2HG2 ILE 14 5.907 7.340 7.340 88 1HD1 ILE 14 2HD1 ILE 14 5.901 10.831 10.831 89 2HD1 ILE 14 1HD1 ILE 14 4.649 12.023 12.023 90 3HD1 ILE 14 3HD1 ILE 14 5.584 11.310 11.310 91 H SER 15 H SER 15 5.932 7.236 7.236 92 HA SER 15 HA SER 15 6.912 4.847 4.847 93 1HB SER 15 2HB SER 15 7.225 5.731 5.731 94 2HB SER 15 1HB SER 15 8.291 4.661 4.661 95 HG SER 15 HG SER 15 9.249 6.579 6.579 96 H GLU 16 H GLU 16 4.465 5.451 5.451 97 HA GLU 16 HA GLU 16 4.295 2.848 2.848 98 1HB GLU 16 2HB GLU 16 2.702 5.302 5.302 99 2HB GLU 16 1HB GLU 16 1.699 3.853 3.853 100 1HG GLU 16 2HG GLU 16 2.272 4.464 4.464 101 2HG GLU 16 1HG GLU 16 3.114 2.973 2.973 102 H GLU 17 H GLU 17 2.223 4.402 4.402 103 HA GLU 17 HA GLU 17 0.818 2.060 2.060 104 1HB GLU 17 2HB GLU 17 0.221 3.295 3.295 105 2HB GLU 17 1HB GLU 17 -0.037 4.250 4.250 106 1HG GLU 17 2HG GLU 17 2.029 5.462 5.462 107 2HG GLU 17 1HG GLU 17 2.472 4.407 4.407 108 H ASP 18 H ASP 18 3.893 3.373 3.373 109 HA ASP 18 HA ASP 18 4.197 1.674 1.674 110 1HB ASP 18 2HB ASP 18 5.439 3.853 3.853 111 2HB ASP 18 1HB ASP 18 6.424 2.967 2.967 112 H LEU 19 H LEU 19 5.302 1.564 1.564 113 HA LEU 19 HA LEU 19 6.894 -0.760 -0.760 114 1HB LEU 19 2HB LEU 19 6.764 0.894 0.894 115 2HB LEU 19 1HB LEU 19 5.332 -0.002 -0.002 116 HG LEU 19 HG LEU 19 6.991 -2.077 -2.077 117 1HD1 LEU 19 3HD1 LEU 19 8.777 0.229 0.229 118 2HD1 LEU 19 2HD1 LEU 19 9.247 -1.472 -1.472 119 3HD1 LEU 19 1HD1 LEU 19 8.872 -0.647 -0.647 120 1HD2 LEU 19 2HD2 LEU 19 5.738 -1.166 -1.166 121 2HD2 LEU 19 1HD2 LEU 19 7.115 -2.243 -2.243 122 3HD2 LEU 19 3HD2 LEU 19 7.313 -0.504 -0.504 123 H LEU 20 H LEU 20 3.452 -0.267 -0.267 124 HA LEU 20 HA LEU 20 2.851 -2.993 -2.993 125 1HB LEU 20 2HB LEU 20 1.274 -0.552 -0.552 126 2HB LEU 20 1HB LEU 20 0.485 -2.117 -2.117 127 HG LEU 20 HG LEU 20 2.015 -1.515 -1.515 128 1HD1 LEU 20 1HD1 LEU 20 0.244 0.310 0.310 129 2HD1 LEU 20 3HD1 LEU 20 -0.927 -0.934 -0.934 130 3HD1 LEU 20 2HD1 LEU 20 0.236 -0.357 -0.357 131 1HD2 LEU 20 3HD2 LEU 20 -0.265 -3.313 -3.313 132 2HD2 LEU 20 2HD2 LEU 20 1.303 -3.774 -3.774 133 3HD2 LEU 20 1HD2 LEU 20 0.095 -3.009 -3.009 134 H ARG 21 H ARG 21 3.115 -1.131 -1.131 135 HA ARG 21 HA ARG 21 1.770 -2.869 -2.869 136 1HB ARG 21 2HB ARG 21 3.975 -0.854 -0.854 137 2HB ARG 21 1HB ARG 21 3.444 -1.859 -1.859 138 1HG ARG 21 2HG ARG 21 1.181 -1.040 -1.040 139 2HG ARG 21 1HG ARG 21 1.559 -0.195 -0.195 140 1HD ARG 21 2HD ARG 21 1.519 1.349 1.349 141 2HD ARG 21 1HD ARG 21 3.106 1.283 1.283 142 HE ARG 21 HE ARG 21 3.944 0.385 0.385 143 1HH1 ARG 21 1HH1 ARG 21 0.458 0.059 0.059 144 2HH1 ARG 21 2HH1 ARG 21 0.386 -0.520 -0.520 145 1HH2 ARG 21 1HH2 ARG 21 3.804 -0.376 -0.376 146 2HH2 ARG 21 2HH2 ARG 21 2.262 -0.765 -0.765 147 H LYS 22 H LYS 22 5.243 -2.639 -2.639 148 HA LYS 22 HA LYS 22 6.052 -4.862 -4.862 149 1HB LYS 22 2HB LYS 22 7.272 -3.489 -3.489 150 2HB LYS 22 1HB LYS 22 8.042 -4.869 -4.869 151 1HG LYS 22 2HG LYS 22 7.157 -2.445 -2.445 152 2HG LYS 22 1HG LYS 22 8.751 -2.537 -2.537 153 1HD LYS 22 2HD LYS 22 7.905 -4.890 -4.890 154 2HD LYS 22 1HD LYS 22 8.281 -3.415 -3.415 155 1HE LYS 22 2HE LYS 22 10.392 -3.404 -3.404 156 2HE LYS 22 1HE LYS 22 10.076 -5.140 -5.140 157 1HZ LYS 22 1HZ LYS 22 10.120 -5.122 -5.122 158 2HZ LYS 22 3HZ LYS 22 10.471 -3.462 -3.462 159 3HZ LYS 22 2HZ LYS 22 11.590 -4.567 -4.567 160 H ARG 23 H ARG 23 4.782 -4.557 -4.557 161 HA ARG 23 HA ARG 23 5.408 -7.225 -7.225 162 1HB ARG 23 2HB ARG 23 4.858 -5.230 -5.230 163 2HB ARG 23 1HB ARG 23 3.168 -5.526 -5.526 164 1HG ARG 23 2HG ARG 23 3.526 -7.931 -7.931 165 2HG ARG 23 1HG ARG 23 5.087 -7.417 -7.417 166 1HD ARG 23 2HD ARG 23 4.139 -6.171 -6.171 167 2HD ARG 23 1HD ARG 23 2.692 -5.807 -5.807 168 HE ARG 23 HE ARG 23 1.710 -7.704 -7.704 169 1HH1 ARG 23 1HH1 ARG 23 5.181 -7.894 -7.894 170 2HH1 ARG 23 2HH1 ARG 23 5.101 -9.325 -9.325 171 1HH2 ARG 23 1HH2 ARG 23 1.651 -9.569 -9.569 172 2HH2 ARG 23 2HH2 ARG 23 3.120 -10.267 -10.267 173 H ARG 24 H ARG 24 2.707 -5.683 -5.683 174 HA ARG 24 HA ARG 24 0.801 -7.746 -7.746 175 1HB ARG 24 2HB ARG 24 0.377 -5.401 -5.401 176 2HB ARG 24 1HB ARG 24 1.077 -5.923 -5.923 177 1HG ARG 24 2HG ARG 24 -0.633 -7.525 -7.525 178 2HG ARG 24 1HG ARG 24 -1.172 -7.451 -7.451 179 1HD ARG 24 2HD ARG 24 -2.695 -6.222 -6.222 180 2HD ARG 24 1HD ARG 24 -1.977 -5.174 -5.174 181 HE ARG 24 HE ARG 24 -0.937 -4.013 -4.013 182 1HH1 ARG 24 1HH1 ARG 24 -1.889 -7.171 -7.171 183 2HH1 ARG 24 2HH1 ARG 24 -1.424 -6.832 -6.832 184 1HH2 ARG 24 1HH2 ARG 24 -0.342 -3.613 -3.613 185 2HH2 ARG 24 2HH2 ARG 24 -0.555 -4.836 -4.836 186 H GLU 25 H GLU 25 3.116 -7.052 -7.052 187 HA GLU 25 HA GLU 25 2.466 -9.332 -9.332 188 1HB GLU 25 2HB GLU 25 4.788 -7.433 -7.433 189 2HB GLU 25 1HB GLU 25 4.891 -8.898 -8.898 190 1HG GLU 25 2HG GLU 25 4.031 -7.110 -7.110 191 2HG GLU 25 1HG GLU 25 2.722 -8.250 -8.250 192 H GLN 26 H GLN 26 4.714 -8.763 -8.763 193 HA GLN 26 HA GLN 26 6.225 -11.149 -11.149 194 1HB GLN 26 2HB GLN 26 5.702 -9.226 -9.226 195 2HB GLN 26 1HB GLN 26 6.556 -10.738 -10.738 196 1HG GLN 26 2HG GLN 26 8.307 -10.183 -10.183 197 2HG GLN 26 1HG GLN 26 7.375 -8.867 -8.867 198 1HE2 GLN 26 2HE2 GLN 26 8.779 -8.211 -8.211 199 2HE2 GLN 26 1HE2 GLN 26 8.190 -9.750 -9.750 200 H LEU 27 H LEU 27 3.188 -10.373 -10.373 201 HA LEU 27 HA LEU 27 2.948 -12.834 -12.834 202 1HB LEU 27 2HB LEU 27 0.876 -10.793 -10.793 203 2HB LEU 27 1HB LEU 27 0.536 -12.175 -12.175 204 HG LEU 27 HG LEU 27 2.797 -10.313 -10.313 205 1HD1 LEU 27 2HD1 LEU 27 -0.134 -9.907 -9.907 206 2HD1 LEU 27 1HD1 LEU 27 1.203 -9.001 -9.001 207 3HD1 LEU 27 3HD1 LEU 27 0.852 -8.855 -8.855 208 1HD2 LEU 27 2HD2 LEU 27 2.355 -12.544 -12.544 209 2HD2 LEU 27 1HD2 LEU 27 2.422 -11.139 -11.139 210 3HD2 LEU 27 3HD2 LEU 27 0.863 -11.829 -11.829 211 H LYS 28 H LYS 28 1.933 -11.697 -11.697 212 HA LYS 28 HA LYS 28 0.343 -14.010 -14.010 213 1HB LYS 28 2HB LYS 28 1.386 -11.673 -11.673 214 2HB LYS 28 1HB LYS 28 0.733 -13.071 -13.071 215 1HG LYS 28 2HG LYS 28 -1.376 -12.878 -12.878 216 2HG LYS 28 1HG LYS 28 -0.730 -11.550 -11.550 217 1HD LYS 28 2HD LYS 28 -0.796 -10.045 -10.045 218 2HD LYS 28 1HD LYS 28 -0.675 -11.315 -11.315 219 1HE LYS 28 2HE LYS 28 -3.094 -11.287 -11.287 220 2HE LYS 28 1HE LYS 28 -2.988 -10.080 -10.080 221 1HZ LYS 28 3HZ LYS 28 -2.577 -11.881 -11.881 222 2HZ LYS 28 2HZ LYS 28 -2.758 -13.022 -13.022 223 3HZ LYS 28 1HZ LYS 28 -4.075 -12.058 -12.058 224 H HIS 29 H HIS 29 3.689 -13.061 -13.061 225 HA HIS 29 HA HIS 29 4.417 -15.072 -15.072 226 1HB HIS 29 2HB HIS 29 6.029 -13.492 -13.492 227 2HB HIS 29 1HB HIS 29 6.756 -14.643 -14.643 228 HD1 HIS 29 HD1 HIS 29 5.014 -14.037 -14.037 229 HD2 HIS 29 HD2 HIS 29 6.771 -11.099 -11.099 230 HE1 HIS 29 HE1 HIS 29 5.209 -11.966 -11.966 231 H LYS 30 H LYS 30 4.125 -15.007 -15.007 232 HA LYS 30 HA LYS 30 5.470 -17.527 -17.527 233 1HB LYS 30 2HB LYS 30 3.812 -15.739 -15.739 234 2HB LYS 30 1HB LYS 30 4.402 -17.312 -17.312 235 1HG LYS 30 2HG LYS 30 6.711 -16.413 -16.413 236 2HG LYS 30 1HG LYS 30 5.954 -14.839 -14.839 237 1HD LYS 30 2HD LYS 30 7.005 -15.258 -15.258 238 2HD LYS 30 1HD LYS 30 5.333 -15.740 -15.740 239 1HE LYS 30 2HE LYS 30 5.842 -17.988 -17.988 240 2HE LYS 30 1HE LYS 30 7.197 -17.816 -17.816 241 1HZ LYS 30 1HZ LYS 30 8.272 -16.511 -16.511 242 2HZ LYS 30 3HZ LYS 30 7.100 -17.233 -17.233 243 3HZ LYS 30 2HZ LYS 30 8.202 -18.203 -18.203 244 H LEU 31 H LEU 31 2.205 -16.475 -16.475 245 HA LEU 31 HA LEU 31 1.077 -19.069 -19.069 246 1HB LEU 31 2HB LEU 31 0.012 -16.599 -16.599 247 2HB LEU 31 1HB LEU 31 -0.567 -17.047 -17.047 248 HG LEU 31 HG LEU 31 -2.209 -17.689 -17.689 249 1HD1 LEU 31 3HD1 LEU 31 -1.620 -19.175 -19.175 250 2HD1 LEU 31 2HD1 LEU 31 -0.905 -20.262 -20.262 251 3HD1 LEU 31 1HD1 LEU 31 -2.621 -19.865 -19.865 252 1HD2 LEU 31 3HD2 LEU 31 -0.245 -18.035 -18.035 253 2HD2 LEU 31 2HD2 LEU 31 -1.717 -18.995 -18.995 254 3HD2 LEU 31 1HD2 LEU 31 -0.277 -19.695 -19.695 255 H GLU 32 H GLU 32 1.668 -17.101 -17.101 256 HA GLU 32 HA GLU 32 0.598 -19.161 -19.161 257 1HB GLU 32 2HB GLU 32 1.742 -16.415 -16.415 258 2HB GLU 32 1HB GLU 32 1.556 -17.520 -17.520 259 1HG GLU 32 2HG GLU 32 -0.453 -16.169 -16.169 260 2HG GLU 32 1HG GLU 32 -0.852 -17.817 -17.817 261 H GLN 33 H GLN 33 3.677 -17.380 -17.380 262 HA GLN 33 HA GLN 33 5.042 -19.384 -19.384 263 1HB GLN 33 2HB GLN 33 5.848 -16.950 -16.950 264 2HB GLN 33 1HB GLN 33 7.103 -18.126 -18.126 265 1HG GLN 33 2HG GLN 33 7.154 -16.825 -16.825 266 2HG GLN 33 1HG GLN 33 5.969 -18.042 -18.042 267 1HE2 GLN 33 2HE2 GLN 33 4.747 -14.370 -14.370 268 2HE2 GLN 33 1HE2 GLN 33 6.307 -14.981 -14.981 269 H LEU 34 H LEU 34 4.603 -18.850 -18.850 270 HA LEU 34 HA LEU 34 5.103 -20.143 -20.143 271 1HB LEU 34 2HB LEU 34 5.481 -22.343 -22.343 272 2HB LEU 34 1HB LEU 34 5.256 -22.561 -22.561 273 HG LEU 34 HG LEU 34 3.211 -20.941 -20.941 274 1HD1 LEU 34 2HD1 LEU 34 3.834 -23.125 -23.125 275 2HD1 LEU 34 1HD1 LEU 34 2.963 -23.934 -23.934 276 3HD1 LEU 34 3HD1 LEU 34 2.139 -22.740 -22.740 277 1HD2 LEU 34 3HD2 LEU 34 3.388 -22.819 -22.819 278 2HD2 LEU 34 2HD2 LEU 34 2.747 -21.178 -21.178 279 3HD2 LEU 34 1HD2 LEU 34 1.820 -22.512 -22.512 280 1HN NH2 35 1HT LEU 34 6.996 -21.781 -21.781 281 2HN NH2 35 2HT LEU 34 8.549 -21.320 -21.320 282 1H ACE 2 1HA ACE 2 1.340 26.804 26.804 283 2H ACE 2 2HA ACE 2 0.706 25.644 25.644 284 3H ACE 2 3HA ACE 2 2.333 25.442 25.442 285 H CYS 3 H CYS 3 1.217 26.366 26.366 286 HA CYS 3 HA CYS 3 0.621 23.729 23.729 287 1HB CYS 3 2HB CYS 3 1.897 25.746 25.746 288 2HB CYS 3 1HB CYS 3 0.271 26.184 26.184 289 H GLY 4 H GLY 4 -1.342 22.960 22.960 290 1HA GLY 4 2HA GLY 4 -3.669 24.039 24.039 291 2HA GLY 4 1HA GLY 4 -3.691 24.347 24.347 292 H GLY 5 H GLY 5 -2.915 21.650 21.650 293 1HA GLY 5 2HA GLY 5 -4.947 19.937 19.937 294 2HA GLY 5 1HA GLY 5 -3.416 19.554 19.554 295 H MET 6 H MET 6 -4.485 20.398 20.398 296 HA MET 6 HA MET 6 -2.513 18.680 18.680 297 1HB MET 6 2HB MET 6 -3.436 20.800 20.800 298 2HB MET 6 1HB MET 6 -4.923 19.902 19.902 299 1HG MET 6 2HG MET 6 -3.790 19.521 19.521 300 2HG MET 6 1HG MET 6 -3.251 18.132 18.132 301 1HE MET 6 1HE MET 6 -2.170 19.992 19.992 302 2HE MET 6 3HE MET 6 -0.729 20.952 20.952 303 3HE MET 6 2HE MET 6 -2.319 21.519 21.519 304 H ARG 7 H ARG 7 -6.072 18.678 18.678 305 HA ARG 7 HA ARG 7 -6.121 15.928 15.928 306 1HB ARG 7 2HB ARG 7 -8.323 17.841 17.841 307 2HB ARG 7 1HB ARG 7 -8.610 16.202 16.202 308 1HG ARG 7 2HG ARG 7 -6.991 17.020 17.020 309 2HG ARG 7 1HG ARG 7 -7.619 18.598 18.598 310 1HD ARG 7 2HD ARG 7 -9.229 17.976 17.976 311 2HD ARG 7 1HD ARG 7 -9.940 17.328 17.328 312 HE ARG 7 HE ARG 7 -8.252 15.389 15.389 313 1HH1 ARG 7 1HH1 ARG 7 -11.377 16.935 16.935 314 2HH1 ARG 7 2HH1 ARG 7 -12.089 15.587 15.587 315 1HH2 ARG 7 1HH2 ARG 7 -9.220 13.654 13.654 316 2HH2 ARG 7 2HH2 ARG 7 -10.879 13.746 13.746 317 H ARG 8 H ARG 8 -6.563 17.660 17.660 318 HA ARG 8 HA ARG 8 -7.801 15.630 15.630 319 1HB ARG 8 2HB ARG 8 -6.093 17.998 17.998 320 2HB ARG 8 1HB ARG 8 -6.550 16.837 16.837 321 1HG ARG 8 2HG ARG 8 -8.931 17.153 17.153 322 2HG ARG 8 1HG ARG 8 -8.474 18.319 18.319 323 1HD ARG 8 2HD ARG 8 -9.073 19.602 19.602 324 2HD ARG 8 1HD ARG 8 -7.315 19.643 19.643 325 HE ARG 8 HE ARG 8 -7.232 18.453 18.453 326 1HH1 ARG 8 1HH1 ARG 8 -10.454 18.254 18.254 327 2HH1 ARG 8 2HH1 ARG 8 -11.117 17.484 17.484 328 1HH2 ARG 8 1HH2 ARG 8 -8.137 17.449 17.449 329 2HH2 ARG 8 2HH2 ARG 8 -9.818 17.031 17.031 330 H LYS 9 H LYS 9 -4.359 16.456 16.456 331 HA LYS 9 HA LYS 9 -3.441 14.258 14.258 332 1HB LYS 9 2HB LYS 9 -1.955 15.964 15.964 333 2HB LYS 9 1HB LYS 9 -1.208 14.851 14.851 334 1HG LYS 9 2HG LYS 9 -3.054 17.054 17.054 335 2HG LYS 9 1HG LYS 9 -1.330 17.340 17.340 336 1HD LYS 9 2HD LYS 9 -1.151 15.098 15.098 337 2HD LYS 9 1HD LYS 9 -2.701 15.682 15.682 338 1HE LYS 9 2HE LYS 9 -1.585 17.927 17.927 339 2HE LYS 9 1HE LYS 9 -0.049 17.139 17.139 340 1HZ LYS 9 2HZ LYS 9 -1.952 16.326 16.326 341 2HZ LYS 9 1HZ LYS 9 -0.506 17.182 17.182 342 3HZ LYS 9 3HZ LYS 9 -0.459 15.588 15.588 343 H ASN 10 H ASN 10 -3.690 14.884 14.884 344 HA ASN 10 HA ASN 10 -2.508 12.468 12.468 345 1HB ASN 10 2HB ASN 10 -4.303 14.512 14.512 346 2HB ASN 10 1HB ASN 10 -4.107 12.962 12.962 347 1HD2 ASN 10 1HD2 ASN 10 -2.481 15.950 15.950 348 2HD2 ASN 10 2HD2 ASN 10 -1.042 15.631 15.631 349 H ASP 11 H ASP 11 -5.783 13.311 13.311 350 HA ASP 11 HA ASP 11 -7.070 10.966 10.966 351 1HB ASP 11 2HB ASP 11 -7.733 13.070 13.070 352 2HB ASP 11 1HB ASP 11 -8.696 11.593 11.593 353 H THR 12 H THR 12 -5.507 11.799 11.799 354 HA THR 12 HA THR 12 -6.235 9.486 9.486 355 HB THR 12 HB THR 12 -3.569 10.785 10.785 356 HG1 THR 12 HG1 THR 12 -4.754 12.442 12.442 357 1HG2 THR 12 2HG2 THR 12 -5.733 9.494 9.494 358 2HG2 THR 12 1HG2 THR 12 -4.658 10.660 10.660 359 3HG2 THR 12 3HG2 THR 12 -3.994 9.207 9.207 360 H HIS 13 H HIS 13 -3.664 10.137 10.137 361 HA HIS 13 HA HIS 13 -2.259 7.666 7.666 362 1HB HIS 13 2HB HIS 13 -2.062 9.676 9.676 363 2HB HIS 13 1HB HIS 13 -1.004 8.275 8.275 364 HD1 HIS 13 HD1 HIS 13 0.102 8.171 8.171 365 HD2 HIS 13 HD2 HIS 13 -1.005 11.890 11.890 366 HE1 HIS 13 HE1 HIS 13 1.349 9.903 9.903 367 H GLN 14 H GLN 14 -4.723 8.813 8.813 368 HA GLN 14 HA GLN 14 -4.618 6.628 6.628 369 1HB GLN 14 2HB GLN 14 -5.823 8.970 8.970 370 2HB GLN 14 1HB GLN 14 -7.176 8.087 8.087 371 1HG GLN 14 2HG GLN 14 -7.475 6.775 6.775 372 2HG GLN 14 1HG GLN 14 -5.755 6.757 6.757 373 1HE2 GLN 14 2HE2 GLN 14 -6.122 9.299 9.299 374 2HE2 GLN 14 1HE2 GLN 14 -5.250 7.955 7.955 375 H GLN 15 H GLN 15 -6.741 7.348 7.348 376 HA GLN 15 HA GLN 15 -8.279 4.993 4.993 377 1HB GLN 15 2HB GLN 15 -8.836 5.448 5.448 378 2HB GLN 15 1HB GLN 15 -8.978 6.891 6.891 379 1HG GLN 15 2HG GLN 15 -6.697 7.584 7.584 380 2HG GLN 15 1HG GLN 15 -6.632 6.177 6.177 381 1HE2 GLN 15 2HE2 GLN 15 -8.548 7.698 7.698 382 2HE2 GLN 15 1HE2 GLN 15 -7.610 6.369 6.369 383 H ASP 16 H ASP 16 -5.226 5.713 5.713 384 HA ASP 16 HA ASP 16 -5.038 3.230 3.230 385 1HB ASP 16 2HB ASP 16 -3.704 5.482 5.482 386 2HB ASP 16 1HB ASP 16 -2.600 4.749 4.749 387 H ILE 17 H ILE 17 -3.799 4.416 4.416 388 HA ILE 17 HA ILE 17 -2.261 2.155 2.155 389 HB ILE 17 HB ILE 17 -3.548 4.387 4.387 390 1HG1 ILE 17 2HG1 ILE 17 -0.671 3.466 3.466 391 2HG1 ILE 17 1HG1 ILE 17 -1.416 4.676 4.676 392 1HG2 ILE 17 1HG2 ILE 17 -2.462 1.817 1.817 393 2HG2 ILE 17 3HG2 ILE 17 -2.076 3.314 3.314 394 3HG2 ILE 17 2HG2 ILE 17 -3.759 2.840 2.840 395 1HD1 ILE 17 1HD1 ILE 17 -1.400 4.924 4.924 396 2HD1 ILE 17 3HD1 ILE 17 -0.119 5.591 5.591 397 3HD1 ILE 17 2HD1 ILE 17 -1.775 6.174 6.174 398 H ASP 18 H ASP 18 -5.281 3.080 3.080 399 HA ASP 18 HA ASP 18 -5.905 0.758 0.758 400 1HB ASP 18 2HB ASP 18 -7.506 3.016 3.016 401 2HB ASP 18 1HB ASP 18 -8.411 1.547 1.547 402 H ASP 19 H ASP 19 -6.284 1.421 1.421 403 HA ASP 19 HA ASP 19 -7.951 -0.857 -0.857 404 1HB ASP 19 2HB ASP 19 -7.825 1.180 1.180 405 2HB ASP 19 1HB ASP 19 -6.202 0.675 0.675 406 H LEU 20 H LEU 20 -4.492 -0.142 -0.142 407 HA LEU 20 HA LEU 20 -3.700 -2.592 -2.592 408 1HB LEU 20 2HB LEU 20 -2.213 -0.580 -0.580 409 2HB LEU 20 1HB LEU 20 -1.440 -2.013 -2.013 410 HG LEU 20 HG LEU 20 -3.017 -0.109 -0.109 411 1HD1 LEU 20 1HD1 LEU 20 -0.134 0.059 0.059 412 2HD1 LEU 20 3HD1 LEU 20 -0.696 0.805 0.805 413 3HD1 LEU 20 2HD1 LEU 20 -1.364 1.321 1.321 414 1HD2 LEU 20 3HD2 LEU 20 -2.177 -2.541 -2.541 415 2HD2 LEU 20 2HD2 LEU 20 -2.009 -1.233 -1.233 416 3HD2 LEU 20 1HD2 LEU 20 -0.623 -1.732 -1.732 417 H LYS 21 H LYS 21 -3.924 -1.509 -1.509 418 HA LYS 21 HA LYS 21 -2.877 -3.827 -3.827 419 1HB LYS 21 2HB LYS 21 -4.958 -1.916 -1.916 420 2HB LYS 21 1HB LYS 21 -4.009 -3.060 -3.060 421 1HG LYS 21 2HG LYS 21 -1.927 -1.927 -1.927 422 2HG LYS 21 1HG LYS 21 -2.964 -0.701 -0.701 423 1HD LYS 21 2HD LYS 21 -3.687 0.112 0.112 424 2HD LYS 21 1HD LYS 21 -3.252 -1.376 -1.376 425 1HE LYS 21 2HE LYS 21 -1.147 0.335 0.335 426 2HE LYS 21 1HE LYS 21 -1.706 0.676 0.676 427 1HZ LYS 21 2HZ LYS 21 -1.202 -1.696 -1.696 428 2HZ LYS 21 1HZ LYS 21 -0.446 -1.815 -1.815 429 3HZ LYS 21 3HZ LYS 21 0.161 -0.745 -0.745 430 H ARG 22 H ARG 22 -6.049 -3.072 -3.072 431 HA ARG 22 HA ARG 22 -7.481 -5.180 -5.180 432 1HB ARG 22 2HB ARG 22 -8.500 -3.175 -3.175 433 2HB ARG 22 1HB ARG 22 -8.105 -3.950 -3.950 434 1HG ARG 22 2HG ARG 22 -9.503 -5.681 -5.681 435 2HG ARG 22 1HG ARG 22 -10.456 -4.334 -4.334 436 1HD ARG 22 2HD ARG 22 -8.872 -5.971 -5.971 437 2HD ARG 22 1HD ARG 22 -10.363 -6.648 -6.648 438 HE ARG 22 HE ARG 22 -10.704 -3.961 -3.961 439 1HH1 ARG 22 1HH1 ARG 22 -10.542 -7.326 -7.326 440 2HH1 ARG 22 2HH1 ARG 22 -11.488 -7.087 -7.087 441 1HH2 ARG 22 1HH2 ARG 22 -11.935 -3.693 -3.693 442 2HH2 ARG 22 2HH2 ARG 22 -12.271 -5.048 -5.048 443 H GLN 23 H GLN 23 -6.214 -4.885 -4.885 444 HA GLN 23 HA GLN 23 -6.761 -7.548 -7.548 445 1HB GLN 23 2HB GLN 23 -5.953 -5.393 -5.393 446 2HB GLN 23 1HB GLN 23 -4.391 -6.189 -6.189 447 1HG GLN 23 2HG GLN 23 -6.802 -7.735 -7.735 448 2HG GLN 23 1HG GLN 23 -5.823 -6.811 -6.811 449 1HE2 GLN 23 2HE2 GLN 23 -4.542 -10.416 -10.416 450 2HE2 GLN 23 1HE2 GLN 23 -6.147 -9.882 -9.882 451 H ASN 24 H ASN 24 -3.966 -6.035 -6.035 452 HA ASN 24 HA ASN 24 -2.307 -8.378 -8.378 453 1HB ASN 24 2HB ASN 24 -2.082 -5.895 -5.895 454 2HB ASN 24 1HB ASN 24 -0.839 -7.135 -7.135 455 1HD2 ASN 24 2HD2 ASN 24 0.301 -4.817 -4.817 456 2HD2 ASN 24 1HD2 ASN 24 0.434 -5.165 -5.165 457 H ALA 25 H ALA 25 -4.642 -7.078 -7.078 458 HA ALA 25 HA ALA 25 -3.936 -8.490 -8.490 459 1HB ALA 25 2HB ALA 25 -6.581 -7.466 -7.466 460 2HB ALA 25 1HB ALA 25 -6.440 -8.303 -8.303 461 3HB ALA 25 3HB ALA 25 -5.566 -6.794 -6.794 462 H LEU 26 H LEU 26 -6.437 -9.336 -9.336 463 HA LEU 26 HA LEU 26 -6.948 -11.912 -11.912 464 1HB LEU 26 2HB LEU 26 -8.011 -12.369 -12.369 465 2HB LEU 26 1HB LEU 26 -8.538 -10.839 -10.839 466 HG LEU 26 HG LEU 26 -6.376 -10.000 -10.000 467 1HD1 LEU 26 2HD1 LEU 26 -7.362 -12.548 -12.548 468 2HD1 LEU 26 1HD1 LEU 26 -6.955 -11.226 -11.226 469 3HD1 LEU 26 3HD1 LEU 26 -5.736 -11.864 -11.864 470 1HD2 LEU 26 2HD2 LEU 26 -9.302 -10.226 -10.226 471 2HD2 LEU 26 1HD2 LEU 26 -8.312 -8.783 -8.783 472 3HD2 LEU 26 3HD2 LEU 26 -8.244 -9.674 -9.674 473 H LEU 27 H LEU 27 -4.555 -10.694 -10.694 474 HA LEU 27 HA LEU 27 -3.743 -13.154 -13.154 475 1HB LEU 27 2HB LEU 27 -2.474 -10.459 -10.459 476 2HB LEU 27 1HB LEU 27 -1.484 -11.820 -11.820 477 HG LEU 27 HG LEU 27 -4.100 -11.015 -11.015 478 1HD1 LEU 27 1HD1 LEU 27 -1.223 -10.367 -10.367 479 2HD1 LEU 27 3HD1 LEU 27 -2.516 -10.285 -10.285 480 3HD1 LEU 27 2HD1 LEU 27 -2.562 -9.243 -9.243 481 1HD2 LEU 27 1HD2 LEU 27 -1.973 -13.081 -13.081 482 2HD2 LEU 27 3HD2 LEU 27 -3.722 -13.291 -13.291 483 3HD2 LEU 27 2HD2 LEU 27 -2.986 -12.466 -12.466 484 H GLU 28 H GLU 28 -1.969 -11.234 -11.234 485 HA GLU 28 HA GLU 28 -0.213 -13.266 -13.266 486 1HB GLU 28 2HB GLU 28 0.150 -11.887 -11.887 487 2HB GLU 28 1HB GLU 28 0.195 -10.934 -10.934 488 1HG GLU 28 2HG GLU 28 -2.429 -10.731 -10.731 489 2HG GLU 28 1HG GLU 28 -1.816 -10.936 -10.936 490 H GLN 29 H GLN 29 -3.479 -12.533 -12.533 491 HA GLN 29 HA GLN 29 -3.596 -13.986 -13.986 492 1HB GLN 29 2HB GLN 29 -5.399 -12.477 -12.477 493 2HB GLN 29 1HB GLN 29 -5.829 -13.748 -13.748 494 1HG GLN 29 2HG GLN 29 -6.567 -15.198 -15.198 495 2HG GLN 29 1HG GLN 29 -5.638 -14.372 -14.372 496 1HE2 GLN 29 2HE2 GLN 29 -9.344 -13.405 -13.405 497 2HE2 GLN 29 1HE2 GLN 29 -8.606 -14.926 -14.926 498 H GLN 30 H GLN 30 -3.731 -15.027 -15.027 499 HA GLN 30 HA GLN 30 -4.441 -17.762 -17.762 500 1HB GLN 30 2HB GLN 30 -4.045 -16.248 -16.248 501 2HB GLN 30 1HB GLN 30 -3.813 -17.997 -17.997 502 1HG GLN 30 2HG GLN 30 -6.108 -17.753 -17.753 503 2HG GLN 30 1HG GLN 30 -6.082 -18.101 -18.101 504 1HE2 GLN 30 2HE2 GLN 30 -7.606 -14.607 -14.607 505 2HE2 GLN 30 1HE2 GLN 30 -7.198 -15.868 -15.868 506 H VAL 31 H VAL 31 -1.624 -15.876 -15.876 507 HA VAL 31 HA VAL 31 0.141 -18.063 -18.063 508 HB VAL 31 HB VAL 31 0.861 -15.269 -15.269 509 1HG1 VAL 31 2HG1 VAL 31 2.661 -17.000 -17.000 510 2HG1 VAL 31 1HG1 VAL 31 2.403 -17.311 -17.311 511 3HG1 VAL 31 3HG1 VAL 31 2.989 -15.735 -15.735 512 1HG2 VAL 31 1HG2 VAL 31 -0.103 -16.352 -16.352 513 2HG2 VAL 31 3HG2 VAL 31 -0.250 -14.726 -14.726 514 3HG2 VAL 31 2HG2 VAL 31 1.267 -15.244 -15.244 515 H ARG 32 H ARG 32 -0.812 -16.242 -16.242 516 HA ARG 32 HA ARG 32 1.189 -17.118 -17.118 517 1HB ARG 32 2HB ARG 32 -0.841 -15.380 -15.380 518 2HB ARG 32 1HB ARG 32 -1.569 -16.766 -16.766 519 1HG ARG 32 2HG ARG 32 1.250 -16.105 -16.105 520 2HG ARG 32 1HG ARG 32 -0.004 -15.016 -15.016 521 1HD ARG 32 2HD ARG 32 -0.563 -17.912 -17.912 522 2HD ARG 32 1HD ARG 32 0.745 -17.279 -17.279 523 HE ARG 32 HE ARG 32 -1.552 -15.590 -15.590 524 1HH1 ARG 32 1HH1 ARG 32 -0.271 -18.651 -18.651 525 2HH1 ARG 32 2HH1 ARG 32 -1.218 -18.646 -18.646 526 1HH2 ARG 32 1HH2 ARG 32 -2.768 -15.625 -15.625 527 2HH2 ARG 32 2HH2 ARG 32 -2.621 -16.949 -16.949 528 H ALA 33 H ALA 33 -1.768 -18.622 -18.622 529 HA ALA 33 HA ALA 33 -1.930 -20.686 -20.686 530 1HB ALA 33 2HB ALA 33 -3.019 -20.327 -20.327 531 2HB ALA 33 1HB ALA 33 -3.177 -21.881 -21.881 532 3HB ALA 33 3HB ALA 33 -3.888 -20.434 -20.434 533 H LEU 34 H LEU 34 -0.145 -20.319 -20.319 534 HA LEU 34 HA LEU 34 0.653 -23.035 -23.035 535 1HB LEU 34 2HB LEU 34 1.411 -20.435 -20.435 536 2HB LEU 34 1HB LEU 34 2.671 -21.666 -21.666 537 HG LEU 34 HG LEU 34 1.301 -21.760 -21.760 538 1HD1 LEU 34 1HD1 LEU 34 2.165 -23.857 -23.857 539 2HD1 LEU 34 3HD1 LEU 34 0.435 -24.204 -24.204 540 3HD1 LEU 34 2HD1 LEU 34 1.279 -24.056 -24.056 541 1HD2 LEU 34 2HD2 LEU 34 -0.975 -22.372 -22.372 542 2HD2 LEU 34 1HD2 LEU 34 -0.810 -20.909 -20.909 543 3HD2 LEU 34 3HD2 LEU 34 -1.070 -22.465 -22.465 544 1HN NH2 35 1HT LEU 34 2.161 -20.260 -20.260 545 2HN NH2 35 2HT LEU 34 3.345 -21.186 -21.186 Start of MODEL 11 1 1H ACE 2 1HA ACE 2 -0.094 28.127 28.127 2 2H ACE 2 2HA ACE 2 -0.570 28.452 28.452 3 3H ACE 2 3HA ACE 2 1.107 28.680 28.680 4 H CYS 3 H CYS 3 1.975 27.231 27.231 5 HA CYS 3 HA CYS 3 1.099 24.421 24.421 6 1HB CYS 3 2HB CYS 3 2.653 25.978 25.978 7 2HB CYS 3 1HB CYS 3 2.713 24.215 24.215 8 H GLY 4 H GLY 4 2.469 22.801 22.801 9 1HA GLY 4 2HA GLY 4 5.199 22.725 22.725 10 2HA GLY 4 1HA GLY 4 4.709 23.535 23.535 11 H GLY 5 H GLY 5 5.100 20.553 20.553 12 1HA GLY 5 2HA GLY 5 5.271 18.649 18.649 13 2HA GLY 5 1HA GLY 5 3.673 19.141 19.141 14 H VAL 6 H VAL 6 2.729 19.795 19.795 15 HA VAL 6 HA VAL 6 1.648 17.277 17.277 16 HB VAL 6 HB VAL 6 1.779 19.761 19.761 17 1HG1 VAL 6 3HG1 VAL 6 0.974 17.349 17.349 18 2HG1 VAL 6 2HG1 VAL 6 -0.495 17.816 17.816 19 3HG1 VAL 6 1HG1 VAL 6 0.095 18.800 18.800 20 1HG2 VAL 6 2HG2 VAL 6 -0.027 18.980 18.980 21 2HG2 VAL 6 1HG2 VAL 6 0.822 20.505 20.505 22 3HG2 VAL 6 3HG2 VAL 6 -0.568 20.092 20.092 23 H GLN 7 H GLN 7 4.282 19.238 19.238 24 HA GLN 7 HA GLN 7 4.819 17.721 17.721 25 1HB GLN 7 2HB GLN 7 7.083 18.721 18.721 26 2HB GLN 7 1HB GLN 7 5.819 19.925 19.925 27 1HG GLN 7 2HG GLN 7 6.142 19.679 19.679 28 2HG GLN 7 1HG GLN 7 7.500 18.601 18.601 29 1HE2 GLN 7 2HE2 GLN 7 9.332 21.398 21.398 30 2HE2 GLN 7 1HE2 GLN 7 8.818 19.849 19.849 31 H ALA 8 H ALA 8 5.953 17.385 17.385 32 HA ALA 8 HA ALA 8 7.741 15.209 15.209 33 1HB ALA 8 2HB ALA 8 8.029 16.737 16.737 34 2HB ALA 8 1HB ALA 8 6.591 16.013 16.013 35 3HB ALA 8 3HB ALA 8 8.026 15.028 15.028 36 H GLU 9 H GLU 9 4.503 15.509 15.509 37 HA GLU 9 HA GLU 9 4.112 12.776 12.776 38 1HB GLU 9 2HB GLU 9 2.690 14.795 14.795 39 2HB GLU 9 1HB GLU 9 1.888 14.631 14.631 40 1HG GLU 9 2HG GLU 9 0.538 13.214 13.214 41 2HG GLU 9 1HG GLU 9 1.806 12.059 12.059 42 H GLU 10 H GLU 10 3.651 14.669 14.669 43 HA GLU 10 HA GLU 10 2.206 12.697 12.697 44 1HB GLU 10 2HB GLU 10 2.443 15.197 15.197 45 2HB GLU 10 1HB GLU 10 4.007 14.773 14.773 46 1HG GLU 10 2HG GLU 10 3.023 13.358 13.358 47 2HG GLU 10 1HG GLU 10 1.479 13.312 13.312 48 H GLN 11 H GLN 11 5.633 13.446 13.446 49 HA GLN 11 HA GLN 11 6.649 11.747 11.747 50 1HB GLN 11 2HB GLN 11 7.896 13.524 13.524 51 2HB GLN 11 1HB GLN 11 8.066 12.261 12.261 52 1HG GLN 11 2HG GLN 11 9.212 10.814 10.814 53 2HG GLN 11 1HG GLN 11 8.928 11.960 11.960 54 1HE2 GLN 11 2HE2 GLN 11 11.293 14.369 14.369 55 2HE2 GLN 11 1HE2 GLN 11 9.717 14.362 14.362 56 H LYS 12 H LYS 12 5.597 11.150 11.150 57 HA LYS 12 HA LYS 12 6.676 8.486 8.486 58 1HB LYS 12 2HB LYS 12 4.873 10.163 10.163 59 2HB LYS 12 1HB LYS 12 4.856 8.416 8.416 60 1HG LYS 12 2HG LYS 12 6.539 9.147 9.147 61 2HG LYS 12 1HG LYS 12 7.443 8.613 8.613 62 1HD LYS 12 2HD LYS 12 7.339 11.020 11.020 63 2HD LYS 12 1HD LYS 12 6.740 11.450 11.450 64 1HE LYS 12 2HE LYS 12 9.001 11.732 11.732 65 2HE LYS 12 1HE LYS 12 8.861 10.020 10.020 66 1HZ LYS 12 3HZ LYS 12 9.394 9.549 9.549 67 2HZ LYS 12 2HZ LYS 12 9.740 11.200 11.200 68 3HZ LYS 12 1HZ LYS 12 10.664 10.263 10.263 69 H LEU 13 H LEU 13 3.548 9.923 9.923 70 HA LEU 13 HA LEU 13 2.013 7.567 7.567 71 1HB LEU 13 2HB LEU 13 1.761 10.182 10.182 72 2HB LEU 13 1HB LEU 13 0.572 8.884 8.884 73 HG LEU 13 HG LEU 13 1.400 9.760 9.760 74 1HD1 LEU 13 3HD1 LEU 13 -0.124 11.397 11.397 75 2HD1 LEU 13 2HD1 LEU 13 -0.686 11.387 11.387 76 3HD1 LEU 13 1HD1 LEU 13 0.952 11.923 11.923 77 1HD2 LEU 13 3HD2 LEU 13 -0.169 7.850 7.850 78 2HD2 LEU 13 2HD2 LEU 13 -0.891 9.131 9.131 79 3HD2 LEU 13 1HD2 LEU 13 -1.280 9.003 9.003 80 H ILE 14 H ILE 14 3.992 9.172 9.172 81 HA ILE 14 HA ILE 14 3.295 7.402 7.402 82 HB ILE 14 HB ILE 14 5.778 9.112 9.112 83 1HG1 ILE 14 2HG1 ILE 14 3.173 9.745 9.745 84 2HG1 ILE 14 1HG1 ILE 14 3.579 10.332 10.332 85 1HG2 ILE 14 2HG2 ILE 14 4.432 7.921 7.921 86 2HG2 ILE 14 1HG2 ILE 14 5.821 9.007 9.007 87 3HG2 ILE 14 3HG2 ILE 14 5.972 7.400 7.400 88 1HD1 ILE 14 3HD1 ILE 14 5.743 11.239 11.239 89 2HD1 ILE 14 2HD1 ILE 14 4.936 10.971 10.971 90 3HD1 ILE 14 1HD1 ILE 14 4.242 12.089 12.089 91 H SER 15 H SER 15 6.174 7.651 7.651 92 HA SER 15 HA SER 15 7.549 5.431 5.431 93 1HB SER 15 2HB SER 15 8.721 6.946 6.946 94 2HB SER 15 1HB SER 15 7.574 6.688 6.688 95 HG SER 15 HG SER 15 9.570 4.983 4.983 96 H GLU 16 H GLU 16 5.255 5.654 5.654 97 HA GLU 16 HA GLU 16 5.408 2.961 2.961 98 1HB GLU 16 2HB GLU 16 3.468 5.185 5.185 99 2HB GLU 16 1HB GLU 16 2.883 3.550 3.550 100 1HG GLU 16 2HG GLU 16 3.783 4.449 4.449 101 2HG GLU 16 1HG GLU 16 4.864 3.179 3.179 102 H GLU 17 H GLU 17 3.527 4.568 4.568 103 HA GLU 17 HA GLU 17 1.797 2.378 2.378 104 1HB GLU 17 2HB GLU 17 1.750 4.949 4.949 105 2HB GLU 17 1HB GLU 17 2.544 4.281 4.281 106 1HG GLU 17 2HG GLU 17 0.704 2.599 2.599 107 2HG GLU 17 1HG GLU 17 -0.111 3.393 3.393 108 H ASP 18 H ASP 18 4.960 3.392 3.392 109 HA ASP 18 HA ASP 18 5.168 1.620 1.620 110 1HB ASP 18 2HB ASP 18 6.700 3.596 3.596 111 2HB ASP 18 1HB ASP 18 7.508 2.476 2.476 112 H LEU 19 H LEU 19 5.955 1.283 1.283 113 HA LEU 19 HA LEU 19 7.250 -1.222 -1.222 114 1HB LEU 19 2HB LEU 19 5.843 0.295 0.295 115 2HB LEU 19 1HB LEU 19 6.294 -1.388 -1.388 116 HG LEU 19 HG LEU 19 8.608 -0.498 -0.498 117 1HD1 LEU 19 3HD1 LEU 19 7.136 1.889 1.889 118 2HD1 LEU 19 2HD1 LEU 19 8.878 1.786 1.786 119 3HD1 LEU 19 1HD1 LEU 19 8.224 1.771 1.771 120 1HD2 LEU 19 2HD2 LEU 19 7.928 -1.515 -1.515 121 2HD2 LEU 19 1HD2 LEU 19 9.461 -0.660 -0.660 122 3HD2 LEU 19 3HD2 LEU 19 8.072 0.155 0.155 123 H LEU 20 H LEU 20 3.849 -0.340 -0.340 124 HA LEU 20 HA LEU 20 2.892 -2.997 -2.997 125 1HB LEU 20 2HB LEU 20 1.659 -0.341 -0.341 126 2HB LEU 20 1HB LEU 20 0.700 -1.783 -1.783 127 HG LEU 20 HG LEU 20 2.123 -1.353 -1.353 128 1HD1 LEU 20 1HD1 LEU 20 0.450 0.468 0.468 129 2HD1 LEU 20 3HD1 LEU 20 -0.787 -0.780 -0.780 130 3HD1 LEU 20 2HD1 LEU 20 0.039 -0.524 -0.524 131 1HD2 LEU 20 2HD2 LEU 20 -0.105 -3.175 -3.175 132 2HD2 LEU 20 1HD2 LEU 20 1.512 -3.657 -3.657 133 3HD2 LEU 20 3HD2 LEU 20 0.365 -3.011 -3.011 134 H ARG 21 H ARG 21 3.519 -0.979 -0.979 135 HA ARG 21 HA ARG 21 2.092 -2.440 -2.440 136 1HB ARG 21 2HB ARG 21 4.399 -0.545 -0.545 137 2HB ARG 21 1HB ARG 21 4.077 -1.506 -1.506 138 1HG ARG 21 2HG ARG 21 2.101 -0.436 -0.436 139 2HG ARG 21 1HG ARG 21 1.714 -0.230 -0.230 140 1HD ARG 21 2HD ARG 21 2.222 1.927 1.927 141 2HD ARG 21 1HD ARG 21 3.286 1.601 1.601 142 HE ARG 21 HE ARG 21 4.648 0.570 0.570 143 1HH1 ARG 21 1HH1 ARG 21 3.189 3.680 3.680 144 2HH1 ARG 21 2HH1 ARG 21 4.328 4.551 4.551 145 1HH2 ARG 21 1HH2 ARG 21 6.111 1.744 1.744 146 2HH2 ARG 21 2HH2 ARG 21 5.969 3.466 3.466 147 H LYS 22 H LYS 22 5.477 -2.675 -2.675 148 HA LYS 22 HA LYS 22 6.028 -4.946 -4.946 149 1HB LYS 22 2HB LYS 22 8.170 -5.052 -5.052 150 2HB LYS 22 1HB LYS 22 7.850 -3.451 -3.451 151 1HG LYS 22 2HG LYS 22 7.171 -2.596 -2.596 152 2HG LYS 22 1HG LYS 22 7.086 -4.212 -4.212 153 1HD LYS 22 2HD LYS 22 9.162 -3.645 -3.645 154 2HD LYS 22 1HD LYS 22 9.661 -4.223 -4.223 155 1HE LYS 22 2HE LYS 22 9.298 -1.812 -1.812 156 2HE LYS 22 1HE LYS 22 9.231 -1.370 -1.370 157 1HZ LYS 22 3HZ LYS 22 11.418 -2.730 -2.730 158 2HZ LYS 22 2HZ LYS 22 11.487 -2.431 -2.431 159 3HZ LYS 22 1HZ LYS 22 11.451 -1.134 -1.134 160 H ARG 23 H ARG 23 4.925 -4.437 -4.437 161 HA ARG 23 HA ARG 23 5.519 -6.960 -6.960 162 1HB ARG 23 2HB ARG 23 4.577 -4.815 -4.815 163 2HB ARG 23 1HB ARG 23 3.002 -5.473 -5.473 164 1HG ARG 23 2HG ARG 23 3.910 -7.682 -7.682 165 2HG ARG 23 1HG ARG 23 5.067 -6.614 -6.614 166 1HD ARG 23 2HD ARG 23 3.283 -5.320 -5.320 167 2HD ARG 23 1HD ARG 23 2.069 -6.192 -6.192 168 HE ARG 23 HE ARG 23 2.198 -7.924 -7.924 169 1HH1 ARG 23 1HH1 ARG 23 4.939 -5.782 -5.782 170 2HH1 ARG 23 2HH1 ARG 23 5.467 -6.546 -6.546 171 1HH2 ARG 23 1HH2 ARG 23 2.922 -8.889 -8.889 172 2HH2 ARG 23 2HH2 ARG 23 4.338 -8.290 -8.290 173 H ARG 24 H ARG 24 2.419 -5.798 -5.798 174 HA ARG 24 HA ARG 24 1.137 -8.308 -8.308 175 1HB ARG 24 2HB ARG 24 -0.452 -7.293 -7.293 176 2HB ARG 24 1HB ARG 24 -0.139 -6.242 -6.242 177 1HG ARG 24 2HG ARG 24 1.803 -5.354 -5.354 178 2HG ARG 24 1HG ARG 24 0.666 -5.916 -5.916 179 1HD ARG 24 2HD ARG 24 -0.740 -4.456 -4.456 180 2HD ARG 24 1HD ARG 24 0.574 -3.482 -3.482 181 HE ARG 24 HE ARG 24 -0.573 -3.353 -3.353 182 1HH1 ARG 24 1HH1 ARG 24 -1.988 -5.850 -5.850 183 2HH1 ARG 24 2HH1 ARG 24 -3.343 -6.081 -6.081 184 1HH2 ARG 24 1HH2 ARG 24 -2.355 -3.689 -3.689 185 2HH2 ARG 24 2HH2 ARG 24 -3.551 -4.870 -4.870 186 H GLU 25 H GLU 25 3.272 -6.777 -6.777 187 HA GLU 25 HA GLU 25 2.769 -8.410 -8.410 188 1HB GLU 25 2HB GLU 25 5.058 -6.719 -6.719 189 2HB GLU 25 1HB GLU 25 5.331 -7.856 -7.856 190 1HG GLU 25 2HG GLU 25 3.423 -6.895 -6.895 191 2HG GLU 25 1HG GLU 25 3.138 -5.761 -5.761 192 H GLN 26 H GLN 26 4.808 -8.859 -8.859 193 HA GLN 26 HA GLN 26 6.082 -11.243 -11.243 194 1HB GLN 26 2HB GLN 26 5.964 -9.913 -9.913 195 2HB GLN 26 1HB GLN 26 6.735 -11.483 -11.483 196 1HG GLN 26 2HG GLN 26 8.441 -10.616 -10.616 197 2HG GLN 26 1HG GLN 26 7.461 -9.263 -9.263 198 1HE2 GLN 26 2HE2 GLN 26 9.138 -8.967 -8.967 199 2HE2 GLN 26 1HE2 GLN 26 8.709 -10.499 -10.499 200 H LEU 27 H LEU 27 3.361 -10.491 -10.491 201 HA LEU 27 HA LEU 27 2.856 -13.120 -13.120 202 1HB LEU 27 2HB LEU 27 0.909 -10.834 -10.834 203 2HB LEU 27 1HB LEU 27 0.598 -12.290 -12.290 204 HG LEU 27 HG LEU 27 2.980 -10.532 -10.532 205 1HD1 LEU 27 3HD1 LEU 27 0.501 -9.478 -9.478 206 2HD1 LEU 27 2HD1 LEU 27 0.520 -10.273 -10.273 207 3HD1 LEU 27 1HD1 LEU 27 1.743 -9.066 -9.066 208 1HD2 LEU 27 2HD2 LEU 27 2.385 -12.994 -12.994 209 2HD2 LEU 27 1HD2 LEU 27 3.173 -11.791 -11.791 210 3HD2 LEU 27 3HD2 LEU 27 1.433 -12.053 -12.053 211 H LYS 28 H LYS 28 1.762 -11.324 -11.324 212 HA LYS 28 HA LYS 28 -0.101 -13.266 -13.266 213 1HB LYS 28 2HB LYS 28 1.390 -11.043 -11.043 214 2HB LYS 28 1HB LYS 28 0.238 -12.088 -12.088 215 1HG LYS 28 2HG LYS 28 -1.581 -11.248 -11.248 216 2HG LYS 28 1HG LYS 28 -0.610 -10.805 -10.805 217 1HD LYS 28 2HD LYS 28 0.091 -8.808 -8.808 218 2HD LYS 28 1HD LYS 28 -0.068 -9.409 -9.409 219 1HE LYS 28 2HE LYS 28 -2.467 -9.238 -9.238 220 2HE LYS 28 1HE LYS 28 -2.437 -8.900 -8.900 221 1HZ LYS 28 1HZ LYS 28 -1.206 -6.858 -6.858 222 2HZ LYS 28 3HZ LYS 28 -1.319 -7.174 -7.174 223 3HZ LYS 28 2HZ LYS 28 -2.726 -6.869 -6.869 224 H HIS 29 H HIS 29 3.348 -12.770 -12.770 225 HA HIS 29 HA HIS 29 3.736 -14.590 -14.590 226 1HB HIS 29 2HB HIS 29 5.525 -13.480 -13.480 227 2HB HIS 29 1HB HIS 29 6.108 -14.747 -14.747 228 HD1 HIS 29 HD1 HIS 29 4.780 -13.902 -13.902 229 HD2 HIS 29 HD2 HIS 29 6.666 -11.214 -11.214 230 HE1 HIS 29 HE1 HIS 29 5.416 -11.893 -11.893 231 H LYS 30 H LYS 30 3.462 -15.018 -15.018 232 HA LYS 30 HA LYS 30 4.404 -17.718 -17.718 233 1HB LYS 30 2HB LYS 30 2.788 -16.033 -16.033 234 2HB LYS 30 1HB LYS 30 3.135 -17.732 -17.732 235 1HG LYS 30 2HG LYS 30 5.515 -17.330 -17.330 236 2HG LYS 30 1HG LYS 30 5.271 -15.676 -15.676 237 1HD LYS 30 2HD LYS 30 5.728 -15.579 -15.579 238 2HD LYS 30 1HD LYS 30 4.016 -15.221 -15.221 239 1HE LYS 30 2HE LYS 30 3.451 -17.566 -17.566 240 2HE LYS 30 1HE LYS 30 5.161 -17.927 -17.927 241 1HZ LYS 30 1HZ LYS 30 3.675 -15.870 -15.870 242 2HZ LYS 30 3HZ LYS 30 3.937 -17.454 -17.454 243 3HZ LYS 30 2HZ LYS 30 5.257 -16.417 -16.417 244 H LEU 31 H LEU 31 1.200 -16.212 -16.212 245 HA LEU 31 HA LEU 31 -0.327 -18.580 -18.580 246 1HB LEU 31 2HB LEU 31 -0.995 -15.986 -15.986 247 2HB LEU 31 1HB LEU 31 -1.305 -16.364 -16.364 248 HG LEU 31 HG LEU 31 -2.413 -17.955 -17.955 249 1HD1 LEU 31 3HD1 LEU 31 -3.509 -15.660 -15.660 250 2HD1 LEU 31 2HD1 LEU 31 -4.597 -16.872 -16.872 251 3HD1 LEU 31 1HD1 LEU 31 -3.569 -15.916 -15.916 252 1HD2 LEU 31 1HD2 LEU 31 -2.629 -18.101 -18.101 253 2HD2 LEU 31 3HD2 LEU 31 -2.413 -19.408 -19.408 254 3HD2 LEU 31 2HD2 LEU 31 -3.986 -18.631 -18.631 255 H GLU 32 H GLU 32 0.902 -16.772 -16.772 256 HA GLU 32 HA GLU 32 -0.184 -18.458 -18.458 257 1HB GLU 32 2HB GLU 32 1.106 -16.098 -16.098 258 2HB GLU 32 1HB GLU 32 2.438 -17.165 -17.165 259 1HG GLU 32 2HG GLU 32 -0.159 -17.702 -17.702 260 2HG GLU 32 1HG GLU 32 0.651 -16.205 -16.205 261 H GLN 33 H GLN 33 2.806 -18.577 -18.577 262 HA GLN 33 HA GLN 33 4.136 -20.573 -20.573 263 1HB GLN 33 2HB GLN 33 4.341 -19.521 -19.521 264 2HB GLN 33 1HB GLN 33 5.131 -21.054 -21.054 265 1HG GLN 33 2HG GLN 33 6.167 -19.879 -19.879 266 2HG GLN 33 1HG GLN 33 5.599 -18.368 -18.368 267 1HE2 GLN 33 2HE2 GLN 33 8.552 -20.461 -20.461 268 2HE2 GLN 33 1HE2 GLN 33 7.486 -21.299 -21.299 269 H LEU 34 H LEU 34 1.797 -20.742 -20.742 270 HA LEU 34 HA LEU 34 0.535 -22.477 -22.477 271 1HB LEU 34 2HB LEU 34 1.130 -23.389 -23.389 272 2HB LEU 34 1HB LEU 34 0.346 -24.497 -24.497 273 HG LEU 34 HG LEU 34 -0.666 -21.683 -21.683 274 1HD1 LEU 34 2HD1 LEU 34 -1.160 -24.169 -24.169 275 2HD1 LEU 34 1HD1 LEU 34 -2.417 -22.942 -22.942 276 3HD1 LEU 34 3HD1 LEU 34 -0.865 -22.521 -22.521 277 1HD2 LEU 34 2HD2 LEU 34 -1.675 -24.239 -24.239 278 2HD2 LEU 34 1HD2 LEU 34 -1.644 -22.616 -22.616 279 3HD2 LEU 34 3HD2 LEU 34 -2.815 -23.019 -23.019 280 1HN NH2 35 1HT LEU 34 0.744 -24.750 -24.750 281 2HN NH2 35 2HT LEU 34 2.301 -25.383 -25.383 282 1H ACE 2 1HA ACE 2 -1.232 26.563 26.563 283 2H ACE 2 2HA ACE 2 -0.724 28.088 28.088 284 3H ACE 2 3HA ACE 2 -2.028 27.154 27.154 285 H CYS 3 H CYS 3 -1.425 24.923 24.923 286 HA CYS 3 HA CYS 3 1.141 25.051 25.051 287 1HB CYS 3 2HB CYS 3 -1.182 24.467 24.467 288 2HB CYS 3 1HB CYS 3 -0.880 22.866 22.866 289 H GLY 4 H GLY 4 -0.683 22.968 22.968 290 1HA GLY 4 2HA GLY 4 0.988 22.015 22.015 291 2HA GLY 4 1HA GLY 4 1.679 21.233 21.233 292 H GLY 5 H GLY 5 1.023 19.223 19.223 293 1HA GLY 5 2HA GLY 5 -1.001 17.949 17.949 294 2HA GLY 5 1HA GLY 5 -0.245 17.299 17.299 295 H MET 6 H MET 6 -0.996 19.412 19.412 296 HA MET 6 HA MET 6 -2.700 19.990 19.990 297 1HB MET 6 2HB MET 6 -4.002 20.016 20.016 298 2HB MET 6 1HB MET 6 -5.055 20.044 20.044 299 1HG MET 6 2HG MET 6 -4.137 22.065 22.065 300 2HG MET 6 1HG MET 6 -2.691 21.904 21.904 301 1HE MET 6 3HE MET 6 -5.742 23.306 23.306 302 2HE MET 6 2HE MET 6 -4.909 24.690 24.690 303 3HE MET 6 1HE MET 6 -6.408 24.113 24.113 304 H ARG 7 H ARG 7 -5.131 19.217 19.217 305 HA ARG 7 HA ARG 7 -4.887 16.587 16.587 306 1HB ARG 7 2HB ARG 7 -7.352 18.300 18.300 307 2HB ARG 7 1HB ARG 7 -7.328 16.780 16.780 308 1HG ARG 7 2HG ARG 7 -5.691 17.684 17.684 309 2HG ARG 7 1HG ARG 7 -5.594 19.182 19.182 310 1HD ARG 7 2HD ARG 7 -7.074 19.452 19.452 311 2HD ARG 7 1HD ARG 7 -7.972 19.625 19.625 312 HE ARG 7 HE ARG 7 -8.024 16.925 16.925 313 1HH1 ARG 7 1HH1 ARG 7 -9.453 20.096 20.096 314 2HH1 ARG 7 2HH1 ARG 7 -10.940 19.472 19.472 315 1HH2 ARG 7 1HH2 ARG 7 -9.979 16.155 16.155 316 2HH2 ARG 7 2HH2 ARG 7 -11.237 17.261 17.261 317 H ARG 8 H ARG 8 -6.123 17.839 17.839 318 HA ARG 8 HA ARG 8 -7.719 15.683 15.683 319 1HB ARG 8 2HB ARG 8 -6.071 17.689 17.689 320 2HB ARG 8 1HB ARG 8 -7.040 16.456 16.456 321 1HG ARG 8 2HG ARG 8 -8.905 17.367 17.367 322 2HG ARG 8 1HG ARG 8 -7.923 18.829 18.829 323 1HD ARG 8 2HD ARG 8 -9.204 17.310 17.310 324 2HD ARG 8 1HD ARG 8 -9.609 18.930 18.930 325 HE ARG 8 HE ARG 8 -7.465 18.221 18.221 326 1HH1 ARG 8 1HH1 ARG 8 -8.429 20.480 20.480 327 2HH1 ARG 8 2HH1 ARG 8 -7.372 21.728 21.728 328 1HH2 ARG 8 1HH2 ARG 8 -6.102 19.874 19.874 329 2HH2 ARG 8 2HH2 ARG 8 -6.064 21.389 21.389 330 H LYS 9 H LYS 9 -4.251 16.298 16.298 331 HA LYS 9 HA LYS 9 -3.765 13.876 13.876 332 1HB LYS 9 2HB LYS 9 -2.312 16.054 16.054 333 2HB LYS 9 1HB LYS 9 -1.625 15.240 15.240 334 1HG LYS 9 2HG LYS 9 -0.225 14.390 14.390 335 2HG LYS 9 1HG LYS 9 -1.518 13.193 13.193 336 1HD LYS 9 2HD LYS 9 -2.583 14.575 14.575 337 2HD LYS 9 1HD LYS 9 -1.171 15.631 15.631 338 1HE LYS 9 2HE LYS 9 0.272 13.657 13.657 339 2HE LYS 9 1HE LYS 9 -1.180 12.668 12.668 340 1HZ LYS 9 3HZ LYS 9 -1.951 14.184 14.184 341 2HZ LYS 9 2HZ LYS 9 -0.484 15.036 15.036 342 3HZ LYS 9 1HZ LYS 9 -0.495 13.414 13.414 343 H ASN 10 H ASN 10 -3.577 14.812 14.812 344 HA ASN 10 HA ASN 10 -2.359 12.390 12.390 345 1HB ASN 10 2HB ASN 10 -3.900 14.575 14.575 346 2HB ASN 10 1HB ASN 10 -3.271 13.163 13.163 347 1HD2 ASN 10 2HD2 ASN 10 -0.768 16.170 16.170 348 2HD2 ASN 10 1HD2 ASN 10 -2.448 16.283 16.283 349 H ASP 11 H ASP 11 -5.658 13.458 13.458 350 HA ASP 11 HA ASP 11 -7.004 11.432 11.432 351 1HB ASP 11 2HB ASP 11 -7.721 13.299 13.299 352 2HB ASP 11 1HB ASP 11 -8.780 11.917 11.917 353 H THR 12 H THR 12 -6.022 11.634 11.634 354 HA THR 12 HA THR 12 -7.038 9.121 9.121 355 HB THR 12 HB THR 12 -5.178 9.335 9.335 356 HG1 THR 12 HG1 THR 12 -3.990 11.085 11.085 357 1HG2 THR 12 3HG2 THR 12 -7.670 10.069 10.069 358 2HG2 THR 12 2HG2 THR 12 -7.033 11.701 11.701 359 3HG2 THR 12 1HG2 THR 12 -6.573 10.745 10.745 360 H HIS 13 H HIS 13 -4.041 10.094 10.094 361 HA HIS 13 HA HIS 13 -2.602 7.681 7.681 362 1HB HIS 13 2HB HIS 13 -2.378 9.983 9.983 363 2HB HIS 13 1HB HIS 13 -1.428 8.525 8.525 364 HD1 HIS 13 HD1 HIS 13 -0.218 7.661 7.661 365 HD2 HIS 13 HD2 HIS 13 -0.986 11.724 11.724 366 HE1 HIS 13 HE1 HIS 13 1.280 8.891 8.891 367 H GLN 14 H GLN 14 -4.630 8.852 8.852 368 HA GLN 14 HA GLN 14 -4.311 6.660 6.660 369 1HB GLN 14 2HB GLN 14 -6.583 8.615 8.615 370 2HB GLN 14 1HB GLN 14 -6.591 7.372 7.372 371 1HG GLN 14 2HG GLN 14 -4.376 9.410 9.410 372 2HG GLN 14 1HG GLN 14 -5.701 9.581 9.581 373 1HE2 GLN 14 2HE2 GLN 14 -4.333 7.293 7.293 374 2HE2 GLN 14 1HE2 GLN 14 -5.648 8.290 8.290 375 H GLN 15 H GLN 15 -6.362 7.142 7.142 376 HA GLN 15 HA GLN 15 -7.977 4.797 4.797 377 1HB GLN 15 2HB GLN 15 -7.733 6.829 6.829 378 2HB GLN 15 1HB GLN 15 -8.456 5.271 5.271 379 1HG GLN 15 2HG GLN 15 -10.326 6.471 6.471 380 2HG GLN 15 1HG GLN 15 -9.838 5.676 5.676 381 1HE2 GLN 15 2HE2 GLN 15 -9.804 9.692 9.692 382 2HE2 GLN 15 1HE2 GLN 15 -10.458 8.726 8.726 383 H ASP 16 H ASP 16 -5.069 5.592 5.592 384 HA ASP 16 HA ASP 16 -4.970 3.187 3.187 385 1HB ASP 16 2HB ASP 16 -3.643 5.499 5.499 386 2HB ASP 16 1HB ASP 16 -2.450 4.597 4.597 387 H ILE 17 H ILE 17 -3.364 4.245 4.245 388 HA ILE 17 HA ILE 17 -1.866 1.905 1.905 389 HB ILE 17 HB ILE 17 -2.838 4.163 4.163 390 1HG1 ILE 17 2HG1 ILE 17 -0.186 3.963 3.963 391 2HG1 ILE 17 1HG1 ILE 17 -0.298 3.149 3.149 392 1HG2 ILE 17 1HG2 ILE 17 -1.677 1.554 1.554 393 2HG2 ILE 17 3HG2 ILE 17 -1.419 3.064 3.064 394 3HG2 ILE 17 2HG2 ILE 17 -3.055 2.454 2.454 395 1HD1 ILE 17 1HD1 ILE 17 -1.602 5.827 5.827 396 2HD1 ILE 17 3HD1 ILE 17 0.055 5.684 5.684 397 3HD1 ILE 17 2HD1 ILE 17 -1.284 5.056 5.056 398 H ASP 18 H ASP 18 -4.697 2.886 2.886 399 HA ASP 18 HA ASP 18 -5.245 0.563 0.563 400 1HB ASP 18 2HB ASP 18 -6.936 2.826 2.826 401 2HB ASP 18 1HB ASP 18 -7.773 1.374 1.374 402 H ASP 19 H ASP 19 -5.921 1.255 1.255 403 HA ASP 19 HA ASP 19 -7.670 -1.004 -1.004 404 1HB ASP 19 2HB ASP 19 -7.727 1.040 1.040 405 2HB ASP 19 1HB ASP 19 -6.154 0.575 0.575 406 H LEU 20 H LEU 20 -4.246 -0.298 -0.298 407 HA LEU 20 HA LEU 20 -3.622 -2.761 -2.761 408 1HB LEU 20 2HB LEU 20 -1.875 -0.784 -0.784 409 2HB LEU 20 1HB LEU 20 -1.257 -2.170 -2.170 410 HG LEU 20 HG LEU 20 -3.140 -0.251 -0.251 411 1HD1 LEU 20 1HD1 LEU 20 -0.187 0.139 0.139 412 2HD1 LEU 20 3HD1 LEU 20 -1.015 0.920 0.920 413 3HD1 LEU 20 2HD1 LEU 20 -1.502 1.270 1.270 414 1HD2 LEU 20 1HD2 LEU 20 -2.521 -2.373 -2.373 415 2HD2 LEU 20 3HD2 LEU 20 -1.868 -0.991 -0.991 416 3HD2 LEU 20 2HD2 LEU 20 -0.814 -1.955 -1.955 417 H LYS 21 H LYS 21 -3.672 -1.671 -1.671 418 HA LYS 21 HA LYS 21 -2.388 -3.994 -3.994 419 1HB LYS 21 2HB LYS 21 -3.922 -1.685 -1.685 420 2HB LYS 21 1HB LYS 21 -3.610 -3.100 -3.100 421 1HG LYS 21 2HG LYS 21 -1.309 -2.023 -2.023 422 2HG LYS 21 1HG LYS 21 -1.866 -1.063 -1.063 423 1HD LYS 21 2HD LYS 21 -1.848 -3.389 -3.389 424 2HD LYS 21 1HD LYS 21 -0.710 -3.830 -3.830 425 1HE LYS 21 2HE LYS 21 0.787 -2.054 -2.054 426 2HE LYS 21 1HE LYS 21 -0.405 -1.335 -1.335 427 1HZ LYS 21 1HZ LYS 21 0.669 -4.071 -4.071 428 2HZ LYS 21 3HZ LYS 21 1.378 -2.703 -2.703 429 3HZ LYS 21 2HZ LYS 21 -0.217 -3.135 -3.135 430 H ARG 22 H ARG 22 -5.713 -3.031 -3.031 431 HA ARG 22 HA ARG 22 -7.022 -5.072 -5.072 432 1HB ARG 22 2HB ARG 22 -8.021 -2.977 -2.977 433 2HB ARG 22 1HB ARG 22 -8.079 -3.987 -3.987 434 1HG ARG 22 2HG ARG 22 -9.224 -5.734 -5.734 435 2HG ARG 22 1HG ARG 22 -9.546 -4.332 -4.332 436 1HD ARG 22 2HD ARG 22 -10.901 -3.307 -3.307 437 2HD ARG 22 1HD ARG 22 -10.183 -4.212 -4.212 438 HE ARG 22 HE ARG 22 -11.397 -6.146 -6.146 439 1HH1 ARG 22 1HH1 ARG 22 -12.482 -3.112 -3.112 440 2HH1 ARG 22 2HH1 ARG 22 -14.112 -3.655 -3.655 441 1HH2 ARG 22 1HH2 ARG 22 -13.533 -6.813 -6.813 442 2HH2 ARG 22 2HH2 ARG 22 -14.705 -5.731 -5.731 443 H GLN 23 H GLN 23 -5.691 -4.958 -4.958 444 HA GLN 23 HA GLN 23 -6.720 -7.490 -7.490 445 1HB GLN 23 2HB GLN 23 -4.521 -5.698 -5.698 446 2HB GLN 23 1HB GLN 23 -4.815 -7.286 -7.286 447 1HG GLN 23 2HG GLN 23 -7.032 -5.264 -5.264 448 2HG GLN 23 1HG GLN 23 -6.025 -5.295 -5.295 449 1HE2 GLN 23 2HE2 GLN 23 -7.216 -8.718 -8.718 450 2HE2 GLN 23 1HE2 GLN 23 -5.711 -7.967 -7.967 451 H ASN 24 H ASN 24 -3.638 -6.403 -6.403 452 HA ASN 24 HA ASN 24 -2.368 -8.957 -8.957 453 1HB ASN 24 2HB ASN 24 -1.788 -6.452 -6.452 454 2HB ASN 24 1HB ASN 24 -0.798 -7.908 -7.908 455 1HD2 ASN 24 2HD2 ASN 24 0.479 -5.610 -5.610 456 2HD2 ASN 24 1HD2 ASN 24 0.063 -5.308 -5.308 457 H ALA 25 H ALA 25 -4.410 -7.328 -7.328 458 HA ALA 25 HA ALA 25 -3.895 -8.943 -8.943 459 1HB ALA 25 1HB ALA 25 -5.243 -6.768 -6.768 460 2HB ALA 25 3HB ALA 25 -6.593 -7.762 -7.762 461 3HB ALA 25 2HB ALA 25 -5.880 -8.044 -8.044 462 H LEU 26 H LEU 26 -6.387 -9.210 -9.210 463 HA LEU 26 HA LEU 26 -7.361 -11.727 -11.727 464 1HB LEU 26 2HB LEU 26 -7.923 -10.360 -10.360 465 2HB LEU 26 1HB LEU 26 -8.811 -11.733 -11.733 466 HG LEU 26 HG LEU 26 -8.520 -9.301 -9.301 467 1HD1 LEU 26 2HD1 LEU 26 -10.475 -9.545 -9.545 468 2HD1 LEU 26 1HD1 LEU 26 -10.520 -8.297 -8.297 469 3HD1 LEU 26 3HD1 LEU 26 -9.164 -8.372 -8.372 470 1HD2 LEU 26 2HD2 LEU 26 -10.504 -11.527 -11.527 471 2HD2 LEU 26 1HD2 LEU 26 -9.678 -11.065 -11.065 472 3HD2 LEU 26 3HD2 LEU 26 -10.982 -10.061 -10.061 473 H LEU 27 H LEU 27 -5.216 -10.642 -10.642 474 HA LEU 27 HA LEU 27 -4.969 -13.087 -13.087 475 1HB LEU 27 2HB LEU 27 -3.218 -10.660 -10.660 476 2HB LEU 27 1HB LEU 27 -2.640 -12.086 -12.086 477 HG LEU 27 HG LEU 27 -5.316 -10.821 -10.821 478 1HD1 LEU 27 3HD1 LEU 27 -2.555 -10.083 -10.083 479 2HD1 LEU 27 2HD1 LEU 27 -3.907 -9.949 -9.949 480 3HD1 LEU 27 1HD1 LEU 27 -3.920 -9.034 -9.034 481 1HD2 LEU 27 2HD2 LEU 27 -3.521 -12.897 -12.897 482 2HD2 LEU 27 1HD2 LEU 27 -5.270 -12.931 -12.931 483 3HD2 LEU 27 3HD2 LEU 27 -4.569 -11.947 -11.947 484 H GLU 28 H GLU 28 -2.810 -11.629 -11.629 485 HA GLU 28 HA GLU 28 -1.049 -13.789 -13.789 486 1HB GLU 28 2HB GLU 28 -0.677 -11.509 -11.509 487 2HB GLU 28 1HB GLU 28 -1.892 -11.854 -11.854 488 1HG GLU 28 2HG GLU 28 -0.519 -13.278 -13.278 489 2HG GLU 28 1HG GLU 28 0.252 -13.883 -13.883 490 H GLN 29 H GLN 29 -4.048 -13.044 -13.044 491 HA GLN 29 HA GLN 29 -4.008 -15.089 -15.089 492 1HB GLN 29 2HB GLN 29 -5.732 -13.127 -13.127 493 2HB GLN 29 1HB GLN 29 -6.603 -14.403 -14.403 494 1HG GLN 29 2HG GLN 29 -5.524 -14.947 -14.947 495 2HG GLN 29 1HG GLN 29 -7.020 -14.029 -14.029 496 1HE2 GLN 29 2HE2 GLN 29 -7.149 -18.005 -18.005 497 2HE2 GLN 29 1HE2 GLN 29 -5.819 -17.174 -17.174 498 H GLN 30 H GLN 30 -4.798 -15.179 -15.179 499 HA GLN 30 HA GLN 30 -5.814 -17.909 -17.909 500 1HB GLN 30 2HB GLN 30 -5.349 -15.988 -15.988 501 2HB GLN 30 1HB GLN 30 -5.872 -17.656 -17.656 502 1HG GLN 30 2HG GLN 30 -7.691 -16.997 -16.997 503 2HG GLN 30 1HG GLN 30 -7.351 -15.365 -15.365 504 1HE2 GLN 30 2HE2 GLN 30 -9.761 -17.654 -17.654 505 2HE2 GLN 30 1HE2 GLN 30 -9.394 -17.931 -17.931 506 H VAL 31 H VAL 31 -2.917 -16.170 -16.170 507 HA VAL 31 HA VAL 31 -1.584 -18.338 -18.338 508 HB VAL 31 HB VAL 31 -0.372 -15.939 -15.939 509 1HG1 VAL 31 2HG1 VAL 31 0.661 -17.973 -17.973 510 2HG1 VAL 31 1HG1 VAL 31 1.402 -16.381 -16.381 511 3HG1 VAL 31 3HG1 VAL 31 1.375 -17.478 -17.478 512 1HG2 VAL 31 2HG2 VAL 31 -2.154 -15.879 -15.879 513 2HG2 VAL 31 1HG2 VAL 31 -0.923 -14.655 -14.655 514 3HG2 VAL 31 3HG2 VAL 31 -0.608 -15.956 -15.956 515 H ARG 32 H ARG 32 -1.869 -17.255 -17.255 516 HA ARG 32 HA ARG 32 0.230 -18.762 -18.762 517 1HB ARG 32 2HB ARG 32 -1.112 -16.939 -16.939 518 2HB ARG 32 1HB ARG 32 -2.396 -18.127 -18.127 519 1HG ARG 32 2HG ARG 32 -1.036 -19.508 -19.508 520 2HG ARG 32 1HG ARG 32 0.437 -18.658 -18.658 521 1HD ARG 32 2HD ARG 32 -0.359 -16.627 -16.627 522 2HD ARG 32 1HD ARG 32 -1.850 -17.450 -17.450 523 HE ARG 32 HE ARG 32 0.482 -18.854 -18.854 524 1HH1 ARG 32 1HH1 ARG 32 -1.665 -16.176 -16.176 525 2HH1 ARG 32 2HH1 ARG 32 -1.341 -16.204 -16.204 526 1HH2 ARG 32 1HH2 ARG 32 0.876 -18.855 -18.855 527 2HH2 ARG 32 2HH2 ARG 32 0.086 -17.707 -17.707 528 H ALA 33 H ALA 33 -3.052 -19.588 -19.588 529 HA ALA 33 HA ALA 33 -3.123 -22.116 -22.116 530 1HB ALA 33 2HB ALA 33 -4.775 -20.916 -20.916 531 2HB ALA 33 1HB ALA 33 -5.053 -22.548 -22.548 532 3HB ALA 33 3HB ALA 33 -5.234 -21.162 -21.162 533 H LEU 34 H LEU 34 -2.677 -21.174 -21.174 534 HA LEU 34 HA LEU 34 -2.097 -23.824 -23.824 535 1HB LEU 34 2HB LEU 34 -1.750 -21.085 -21.085 536 2HB LEU 34 1HB LEU 34 -1.097 -22.510 -22.510 537 HG LEU 34 HG LEU 34 -3.353 -21.966 -21.966 538 1HD1 LEU 34 3HD1 LEU 34 -2.465 -24.382 -24.382 539 2HD1 LEU 34 2HD1 LEU 34 -3.638 -24.450 -24.450 540 3HD1 LEU 34 1HD1 LEU 34 -4.182 -24.165 -24.165 541 1HD2 LEU 34 2HD2 LEU 34 -4.140 -20.947 -20.947 542 2HD2 LEU 34 1HD2 LEU 34 -5.297 -22.051 -22.051 543 3HD2 LEU 34 3HD2 LEU 34 -4.325 -22.584 -22.584 544 1HN NH2 35 1HT LEU 34 -0.060 -24.832 -24.832 545 2HN NH2 35 2HT LEU 34 1.396 -24.166 -24.166 Start of MODEL 12 1 1H ACE 2 1HA ACE 2 0.845 27.350 27.350 2 2H ACE 2 2HA ACE 2 1.132 27.247 27.247 3 3H ACE 2 3HA ACE 2 1.940 26.127 26.127 4 H CYS 3 H CYS 3 1.130 24.152 24.152 5 HA CYS 3 HA CYS 3 -1.780 23.781 23.781 6 1HB CYS 3 2HB CYS 3 -0.061 22.579 22.579 7 2HB CYS 3 1HB CYS 3 -1.758 22.201 22.201 8 H GLY 4 H GLY 4 0.416 23.327 23.327 9 1HA GLY 4 2HA GLY 4 0.910 21.722 21.722 10 2HA GLY 4 1HA GLY 4 -0.231 20.645 20.645 11 H GLY 5 H GLY 5 1.458 19.032 19.032 12 1HA GLY 5 2HA GLY 5 3.929 19.128 19.128 13 2HA GLY 5 1HA GLY 5 3.412 17.830 17.830 14 H VAL 6 H VAL 6 2.444 19.353 19.353 15 HA VAL 6 HA VAL 6 1.183 16.953 16.953 16 HB VAL 6 HB VAL 6 0.413 19.190 19.190 17 1HG1 VAL 6 1HG1 VAL 6 3.012 19.884 19.884 18 2HG1 VAL 6 3HG1 VAL 6 2.702 19.512 19.512 19 3HG1 VAL 6 2HG1 VAL 6 1.739 20.738 20.738 20 1HG2 VAL 6 3HG2 VAL 6 1.491 17.356 17.356 21 2HG2 VAL 6 2HG2 VAL 6 -0.142 17.395 17.395 22 3HG2 VAL 6 1HG2 VAL 6 0.432 18.721 18.721 23 H GLN 7 H GLN 7 4.321 18.479 18.479 24 HA GLN 7 HA GLN 7 5.263 16.901 16.901 25 1HB GLN 7 2HB GLN 7 6.665 18.499 18.499 26 2HB GLN 7 1HB GLN 7 7.549 17.598 17.598 27 1HG GLN 7 2HG GLN 7 6.077 18.827 18.827 28 2HG GLN 7 1HG GLN 7 5.638 19.904 19.904 29 1HE2 GLN 7 2HE2 GLN 7 8.711 21.634 21.634 30 2HE2 GLN 7 1HE2 GLN 7 7.179 21.473 21.473 31 H ALA 8 H ALA 8 5.740 16.675 16.675 32 HA ALA 8 HA ALA 8 7.280 14.300 14.300 33 1HB ALA 8 3HB ALA 8 6.988 15.929 15.929 34 2HB ALA 8 2HB ALA 8 5.457 15.109 15.109 35 3HB ALA 8 1HB ALA 8 6.973 14.210 14.210 36 H GLU 9 H GLU 9 3.809 14.906 14.906 37 HA GLU 9 HA GLU 9 3.043 12.207 12.207 38 1HB GLU 9 2HB GLU 9 1.620 14.294 14.294 39 2HB GLU 9 1HB GLU 9 1.343 14.285 14.285 40 1HG GLU 9 2HG GLU 9 -0.441 12.975 12.975 41 2HG GLU 9 1HG GLU 9 0.782 11.708 11.708 42 H GLU 10 H GLU 10 3.241 14.183 14.183 43 HA GLU 10 HA GLU 10 2.295 12.199 12.199 44 1HB GLU 10 2HB GLU 10 2.539 14.681 14.681 45 2HB GLU 10 1HB GLU 10 4.264 14.382 14.382 46 1HG GLU 10 2HG GLU 10 3.500 12.502 12.502 47 2HG GLU 10 1HG GLU 10 1.958 13.356 13.356 48 H GLN 11 H GLN 11 5.556 13.117 13.117 49 HA GLN 11 HA GLN 11 6.996 11.371 11.371 50 1HB GLN 11 2HB GLN 11 7.951 13.257 13.257 51 2HB GLN 11 1HB GLN 11 7.823 12.180 12.180 52 1HG GLN 11 2HG GLN 11 9.303 10.567 10.567 53 2HG GLN 11 1HG GLN 11 9.308 11.470 11.470 54 1HE2 GLN 11 2HE2 GLN 11 11.662 13.879 13.879 55 2HE2 GLN 11 1HE2 GLN 11 10.519 13.500 13.500 56 H LYS 12 H LYS 12 5.374 10.891 10.891 57 HA LYS 12 HA LYS 12 6.492 8.252 8.252 58 1HB LYS 12 2HB LYS 12 5.511 10.021 10.021 59 2HB LYS 12 1HB LYS 12 4.024 9.129 9.129 60 1HG LYS 12 2HG LYS 12 4.824 7.179 7.179 61 2HG LYS 12 1HG LYS 12 6.498 7.537 7.537 62 1HD LYS 12 2HD LYS 12 6.081 9.548 9.548 63 2HD LYS 12 1HD LYS 12 4.928 8.385 8.385 64 1HE LYS 12 2HE LYS 12 6.825 7.713 7.713 65 2HE LYS 12 1HE LYS 12 6.986 6.718 6.718 66 1HZ LYS 12 1HZ LYS 12 8.175 9.423 9.423 67 2HZ LYS 12 3HZ LYS 12 9.010 8.017 8.017 68 3HZ LYS 12 2HZ LYS 12 8.508 8.226 8.226 69 H LEU 13 H LEU 13 3.444 9.647 9.647 70 HA LEU 13 HA LEU 13 1.961 7.255 7.255 71 1HB LEU 13 2HB LEU 13 1.778 9.858 9.858 72 2HB LEU 13 1HB LEU 13 0.637 8.533 8.533 73 HG LEU 13 HG LEU 13 1.195 9.411 9.411 74 1HD1 LEU 13 3HD1 LEU 13 0.887 11.538 11.538 75 2HD1 LEU 13 2HD1 LEU 13 -0.607 10.918 10.918 76 3HD1 LEU 13 1HD1 LEU 13 -0.501 11.197 11.197 77 1HD2 LEU 13 2HD2 LEU 13 -1.137 8.328 8.328 78 2HD2 LEU 13 1HD2 LEU 13 -0.308 7.585 7.585 79 3HD2 LEU 13 3HD2 LEU 13 -1.351 8.984 8.984 80 H ILE 14 H ILE 14 3.930 8.971 8.971 81 HA ILE 14 HA ILE 14 3.501 7.127 7.127 82 HB ILE 14 HB ILE 14 5.881 8.951 8.951 83 1HG1 ILE 14 2HG1 ILE 14 3.467 9.503 9.503 84 2HG1 ILE 14 1HG1 ILE 14 3.492 9.954 9.954 85 1HG2 ILE 14 1HG2 ILE 14 4.914 7.272 7.272 86 2HG2 ILE 14 3HG2 ILE 14 5.654 8.831 8.831 87 3HG2 ILE 14 2HG2 ILE 14 6.565 7.608 7.608 88 1HD1 ILE 14 1HD1 ILE 14 5.688 10.757 10.757 89 2HD1 ILE 14 3HD1 ILE 14 4.261 11.756 11.756 90 3HD1 ILE 14 2HD1 ILE 14 5.362 11.406 11.406 91 H SER 15 H SER 15 6.245 7.521 7.521 92 HA SER 15 HA SER 15 7.742 5.323 5.323 93 1HB SER 15 2HB SER 15 7.607 6.544 6.544 94 2HB SER 15 1HB SER 15 8.837 5.403 5.403 95 HG SER 15 HG SER 15 9.287 7.761 7.761 96 H GLU 16 H GLU 16 5.151 5.554 5.554 97 HA GLU 16 HA GLU 16 5.387 2.871 2.871 98 1HB GLU 16 2HB GLU 16 3.264 4.991 4.991 99 2HB GLU 16 1HB GLU 16 2.926 3.344 3.344 100 1HG GLU 16 2HG GLU 16 4.944 3.448 3.448 101 2HG GLU 16 1HG GLU 16 5.159 5.135 5.135 102 H GLU 17 H GLU 17 3.522 4.442 4.442 103 HA GLU 17 HA GLU 17 1.884 2.196 2.196 104 1HB GLU 17 2HB GLU 17 1.412 4.577 4.577 105 2HB GLU 17 1HB GLU 17 2.707 4.431 4.431 106 1HG GLU 17 2HG GLU 17 1.494 2.372 2.372 107 2HG GLU 17 1HG GLU 17 0.132 2.850 2.850 108 H ASP 18 H ASP 18 5.048 3.308 3.308 109 HA ASP 18 HA ASP 18 5.366 1.611 1.611 110 1HB ASP 18 2HB ASP 18 6.857 3.552 3.552 111 2HB ASP 18 1HB ASP 18 7.564 2.542 2.542 112 H LEU 19 H LEU 19 6.202 1.187 1.187 113 HA LEU 19 HA LEU 19 7.432 -1.341 -1.341 114 1HB LEU 19 2HB LEU 19 7.318 0.295 0.295 115 2HB LEU 19 1HB LEU 19 5.843 -0.589 -0.589 116 HG LEU 19 HG LEU 19 7.346 -2.710 -2.710 117 1HD1 LEU 19 1HD1 LEU 19 9.256 -1.254 -1.254 118 2HD1 LEU 19 3HD1 LEU 19 9.436 -0.683 -0.683 119 3HD1 LEU 19 2HD1 LEU 19 9.684 -2.388 -2.388 120 1HD2 LEU 19 2HD2 LEU 19 7.116 -0.896 -0.896 121 2HD2 LEU 19 1HD2 LEU 19 6.567 -2.561 -2.561 122 3HD2 LEU 19 3HD2 LEU 19 8.272 -2.223 -2.223 123 H LEU 20 H LEU 20 4.078 -0.354 -0.354 124 HA LEU 20 HA LEU 20 3.011 -2.952 -2.952 125 1HB LEU 20 2HB LEU 20 1.901 -0.302 -0.302 126 2HB LEU 20 1HB LEU 20 0.906 -1.728 -1.728 127 HG LEU 20 HG LEU 20 2.229 -1.352 -1.352 128 1HD1 LEU 20 1HD1 LEU 20 0.732 0.667 0.667 129 2HD1 LEU 20 3HD1 LEU 20 -0.579 -0.414 -0.414 130 3HD1 LEU 20 2HD1 LEU 20 0.608 0.104 0.104 131 1HD2 LEU 20 2HD2 LEU 20 -0.341 -2.679 -2.679 132 2HD2 LEU 20 1HD2 LEU 20 1.170 -3.514 -3.514 133 3HD2 LEU 20 3HD2 LEU 20 0.282 -2.695 -2.695 134 H ARG 21 H ARG 21 3.811 -1.155 -1.155 135 HA ARG 21 HA ARG 21 2.423 -2.738 -2.738 136 1HB ARG 21 2HB ARG 21 5.015 -1.208 -1.208 137 2HB ARG 21 1HB ARG 21 4.015 -1.829 -1.829 138 1HG ARG 21 2HG ARG 21 2.141 -0.457 -0.457 139 2HG ARG 21 1HG ARG 21 3.569 0.510 0.510 140 1HD ARG 21 2HD ARG 21 2.533 -0.206 -0.206 141 2HD ARG 21 1HD ARG 21 2.530 1.390 1.390 142 HE ARG 21 HE ARG 21 4.775 0.074 0.074 143 1HH1 ARG 21 1HH1 ARG 21 3.797 2.486 2.486 144 2HH1 ARG 21 2HH1 ARG 21 5.277 3.371 3.371 145 1HH2 ARG 21 1HH2 ARG 21 6.690 1.258 1.258 146 2HH2 ARG 21 2HH2 ARG 21 6.902 2.685 2.685 147 H LYS 22 H LYS 22 5.816 -2.876 -2.876 148 HA LYS 22 HA LYS 22 6.539 -5.154 -5.154 149 1HB LYS 22 2HB LYS 22 7.985 -3.452 -3.452 150 2HB LYS 22 1HB LYS 22 7.773 -4.667 -4.667 151 1HG LYS 22 2HG LYS 22 9.698 -5.455 -5.455 152 2HG LYS 22 1HG LYS 22 8.455 -6.340 -6.340 153 1HD LYS 22 2HD LYS 22 8.456 -4.451 -4.451 154 2HD LYS 22 1HD LYS 22 9.884 -3.817 -3.817 155 1HE LYS 22 2HE LYS 22 11.092 -5.905 -5.905 156 2HE LYS 22 1HE LYS 22 9.657 -6.604 -6.604 157 1HZ LYS 22 3HZ LYS 22 9.735 -4.863 -4.863 158 2HZ LYS 22 2HZ LYS 22 11.127 -4.207 -4.207 159 3HZ LYS 22 1HZ LYS 22 11.181 -5.751 -5.751 160 H ARG 23 H ARG 23 4.978 -4.771 -4.771 161 HA ARG 23 HA ARG 23 5.251 -7.491 -7.491 162 1HB ARG 23 2HB ARG 23 4.699 -5.445 -5.445 163 2HB ARG 23 1HB ARG 23 3.044 -5.636 -5.636 164 1HG ARG 23 2HG ARG 23 3.154 -8.046 -8.046 165 2HG ARG 23 1HG ARG 23 4.692 -7.661 -7.661 166 1HD ARG 23 2HD ARG 23 3.712 -6.351 -6.351 167 2HD ARG 23 1HD ARG 23 2.384 -5.864 -5.864 168 HE ARG 23 HE ARG 23 2.217 -8.646 -8.646 169 1HH1 ARG 23 1HH1 ARG 23 1.697 -5.474 -5.474 170 2HH1 ARG 23 2HH1 ARG 23 0.487 -6.029 -6.029 171 1HH2 ARG 23 1HH2 ARG 23 0.636 -9.328 -9.328 172 2HH2 ARG 23 2HH2 ARG 23 -0.110 -8.192 -8.192 173 H ARG 24 H ARG 24 2.697 -5.646 -5.646 174 HA ARG 24 HA ARG 24 0.828 -7.799 -7.799 175 1HB ARG 24 2HB ARG 24 0.268 -5.349 -5.349 176 2HB ARG 24 1HB ARG 24 0.971 -5.439 -5.439 177 1HG ARG 24 2HG ARG 24 -0.690 -6.884 -6.884 178 2HG ARG 24 1HG ARG 24 -1.115 -7.436 -7.436 179 1HD ARG 24 2HD ARG 24 -2.364 -5.531 -5.531 180 2HD ARG 24 1HD ARG 24 -1.495 -4.546 -4.546 181 HE ARG 24 HE ARG 24 -3.868 -6.034 -6.034 182 1HH1 ARG 24 1HH1 ARG 24 -0.806 -5.180 -5.180 183 2HH1 ARG 24 2HH1 ARG 24 -1.411 -5.315 -5.315 184 1HH2 ARG 24 1HH2 ARG 24 -4.617 -6.199 -6.199 185 2HH2 ARG 24 2HH2 ARG 24 -3.551 -5.887 -5.887 186 H GLU 25 H GLU 25 3.437 -6.693 -6.693 187 HA GLU 25 HA GLU 25 2.788 -8.156 -8.156 188 1HB GLU 25 2HB GLU 25 4.596 -6.324 -6.324 189 2HB GLU 25 1HB GLU 25 5.627 -7.664 -7.664 190 1HG GLU 25 2HG GLU 25 4.954 -8.825 -8.825 191 2HG GLU 25 1HG GLU 25 4.274 -7.278 -7.278 192 H GLN 26 H GLN 26 4.560 -9.003 -9.003 193 HA GLN 26 HA GLN 26 5.425 -11.569 -11.569 194 1HB GLN 26 2HB GLN 26 5.325 -10.342 -10.342 195 2HB GLN 26 1HB GLN 26 5.917 -11.975 -11.975 196 1HG GLN 26 2HG GLN 26 6.999 -9.650 -9.650 197 2HG GLN 26 1HG GLN 26 7.638 -10.016 -10.016 198 1HE2 GLN 26 1HE2 GLN 26 9.667 -10.916 -10.916 199 2HE2 GLN 26 2HE2 GLN 26 9.830 -12.302 -12.302 200 H LEU 27 H LEU 27 2.765 -10.375 -10.375 201 HA LEU 27 HA LEU 27 1.728 -12.875 -12.875 202 1HB LEU 27 2HB LEU 27 0.485 -10.150 -10.150 203 2HB LEU 27 1HB LEU 27 -0.470 -11.544 -11.544 204 HG LEU 27 HG LEU 27 2.091 -10.725 -10.725 205 1HD1 LEU 27 3HD1 LEU 27 -0.780 -9.944 -9.944 206 2HD1 LEU 27 2HD1 LEU 27 0.513 -9.810 -9.810 207 3HD1 LEU 27 1HD1 LEU 27 0.585 -8.868 -8.868 208 1HD2 LEU 27 3HD2 LEU 27 -0.182 -12.633 -12.633 209 2HD2 LEU 27 2HD2 LEU 27 1.547 -12.979 -12.979 210 3HD2 LEU 27 1HD2 LEU 27 0.882 -12.056 -12.056 211 H LYS 28 H LYS 28 1.251 -10.921 -10.921 212 HA LYS 28 HA LYS 28 -0.898 -12.467 -12.467 213 1HB LYS 28 2HB LYS 28 0.962 -10.383 -10.383 214 2HB LYS 28 1HB LYS 28 0.041 -11.361 -11.361 215 1HG LYS 28 2HG LYS 28 -2.007 -10.784 -10.784 216 2HG LYS 28 1HG LYS 28 -0.988 -9.498 -9.498 217 1HD LYS 28 2HD LYS 28 -2.051 -8.413 -8.413 218 2HD LYS 28 1HD LYS 28 -0.547 -8.944 -8.944 219 1HE LYS 28 2HE LYS 28 -1.817 -11.070 -11.070 220 2HE LYS 28 1HE LYS 28 -3.286 -10.200 -10.200 221 1HZ LYS 28 2HZ LYS 28 -2.609 -8.429 -8.429 222 2HZ LYS 28 1HZ LYS 28 -1.278 -9.368 -9.368 223 3HZ LYS 28 3HZ LYS 28 -2.855 -9.913 -9.913 224 H HIS 29 H HIS 29 2.597 -12.658 -12.658 225 HA HIS 29 HA HIS 29 2.853 -14.429 -14.429 226 1HB HIS 29 2HB HIS 29 4.562 -13.805 -13.805 227 2HB HIS 29 1HB HIS 29 4.998 -15.129 -15.129 228 HD1 HIS 29 HD1 HIS 29 4.384 -14.065 -14.065 229 HD2 HIS 29 HD2 HIS 29 6.090 -11.667 -11.667 230 HE1 HIS 29 HE1 HIS 29 5.533 -12.157 -12.157 231 H LYS 30 H LYS 30 2.809 -15.114 -15.114 232 HA LYS 30 HA LYS 30 2.802 -17.931 -17.931 233 1HB LYS 30 2HB LYS 30 1.763 -16.187 -16.187 234 2HB LYS 30 1HB LYS 30 2.002 -17.933 -17.933 235 1HG LYS 30 2HG LYS 30 4.432 -17.249 -17.249 236 2HG LYS 30 1HG LYS 30 4.024 -15.744 -15.744 237 1HD LYS 30 2HD LYS 30 3.713 -16.863 -16.863 238 2HD LYS 30 1HD LYS 30 3.731 -18.450 -18.450 239 1HE LYS 30 2HE LYS 30 6.132 -17.673 -17.673 240 2HE LYS 30 1HE LYS 30 6.017 -16.605 -16.605 241 1HZ LYS 30 1HZ LYS 30 5.602 -19.543 -19.543 242 2HZ LYS 30 3HZ LYS 30 7.033 -18.757 -18.757 243 3HZ LYS 30 2HZ LYS 30 5.601 -18.491 -18.491 244 H LEU 31 H LEU 31 0.194 -15.557 -15.557 245 HA LEU 31 HA LEU 31 -1.955 -17.373 -17.373 246 1HB LEU 31 2HB LEU 31 -1.760 -14.672 -14.672 247 2HB LEU 31 1HB LEU 31 -2.444 -14.863 -14.863 248 HG LEU 31 HG LEU 31 -4.135 -16.470 -16.470 249 1HD1 LEU 31 2HD1 LEU 31 -2.878 -16.698 -16.698 250 2HD1 LEU 31 1HD1 LEU 31 -3.138 -14.983 -14.983 251 3HD1 LEU 31 3HD1 LEU 31 -4.511 -16.089 -16.089 252 1HD2 LEU 31 1HD2 LEU 31 -3.996 -13.490 -13.490 253 2HD2 LEU 31 3HD2 LEU 31 -5.121 -14.490 -14.490 254 3HD2 LEU 31 2HD2 LEU 31 -5.315 -14.322 -14.322 255 H GLU 32 H GLU 32 -0.244 -16.027 -16.027 256 HA GLU 32 HA GLU 32 -2.053 -17.245 -17.245 257 1HB GLU 32 2HB GLU 32 -0.714 -15.041 -15.041 258 2HB GLU 32 1HB GLU 32 0.644 -16.101 -16.101 259 1HG GLU 32 2HG GLU 32 -1.990 -16.575 -16.575 260 2HG GLU 32 1HG GLU 32 -0.962 -15.260 -15.260 261 H GLN 33 H GLN 33 1.036 -17.937 -17.937 262 HA GLN 33 HA GLN 33 1.726 -20.049 -20.049 263 1HB GLN 33 2HB GLN 33 3.296 -18.589 -18.589 264 2HB GLN 33 1HB GLN 33 2.934 -19.822 -19.822 265 1HG GLN 33 2HG GLN 33 4.850 -20.670 -20.670 266 2HG GLN 33 1HG GLN 33 3.528 -21.522 -21.522 267 1HE2 GLN 33 2HE2 GLN 33 4.605 -20.356 -20.356 268 2HE2 GLN 33 1HE2 GLN 33 3.976 -21.630 -21.630 269 H LEU 34 H LEU 34 1.125 -20.117 -20.117 270 HA LEU 34 HA LEU 34 0.142 -21.699 -21.699 271 1HB LEU 34 2HB LEU 34 -1.416 -21.781 -21.781 272 2HB LEU 34 1HB LEU 34 -1.508 -23.259 -23.259 273 HG LEU 34 HG LEU 34 -3.290 -21.669 -21.669 274 1HD1 LEU 34 1HD1 LEU 34 -1.276 -22.754 -22.754 275 2HD1 LEU 34 3HD1 LEU 34 -2.091 -21.351 -21.351 276 3HD1 LEU 34 2HD1 LEU 34 -3.031 -22.741 -22.741 277 1HD2 LEU 34 3HD2 LEU 34 -1.457 -19.710 -19.710 278 2HD2 LEU 34 2HD2 LEU 34 -2.920 -19.468 -19.468 279 3HD2 LEU 34 1HD2 LEU 34 -1.386 -19.804 -19.804 280 1HN NH2 35 1HT LEU 34 2.064 -22.952 -22.952 281 2HN NH2 35 2HT LEU 34 2.381 -24.401 -24.401 282 1H ACE 2 1HA ACE 2 -1.242 28.255 28.255 283 2H ACE 2 2HA ACE 2 -0.753 28.004 28.004 284 3H ACE 2 3HA ACE 2 0.468 28.257 28.257 285 H CYS 3 H CYS 3 1.453 26.479 26.479 286 HA CYS 3 HA CYS 3 1.903 24.277 24.277 287 1HB CYS 3 2HB CYS 3 -1.108 24.134 24.134 288 2HB CYS 3 1HB CYS 3 0.023 22.887 22.887 289 H GLY 4 H GLY 4 1.690 22.060 22.060 290 1HA GLY 4 2HA GLY 4 0.527 21.959 21.959 291 2HA GLY 4 1HA GLY 4 2.141 21.340 21.340 292 H GLY 5 H GLY 5 -0.645 20.190 20.190 293 1HA GLY 5 2HA GLY 5 -1.255 17.904 17.904 294 2HA GLY 5 1HA GLY 5 -0.360 17.768 17.768 295 H MET 6 H MET 6 -1.367 19.774 19.774 296 HA MET 6 HA MET 6 -3.108 20.303 20.303 297 1HB MET 6 2HB MET 6 -4.067 20.830 20.830 298 2HB MET 6 1HB MET 6 -5.191 19.559 19.559 299 1HG MET 6 2HG MET 6 -6.114 20.814 20.814 300 2HG MET 6 1HG MET 6 -4.609 21.676 21.676 301 1HE MET 6 3HE MET 6 -7.494 22.704 22.704 302 2HE MET 6 2HE MET 6 -6.281 23.956 23.956 303 3HE MET 6 1HE MET 6 -7.543 24.193 24.193 304 H ARG 7 H ARG 7 -5.323 19.359 19.359 305 HA ARG 7 HA ARG 7 -4.818 16.806 16.806 306 1HB ARG 7 2HB ARG 7 -6.572 18.746 18.746 307 2HB ARG 7 1HB ARG 7 -7.653 17.659 17.659 308 1HG ARG 7 2HG ARG 7 -5.811 16.390 16.390 309 2HG ARG 7 1HG ARG 7 -7.109 17.377 17.377 310 1HD ARG 7 2HD ARG 7 -8.502 15.993 15.993 311 2HD ARG 7 1HD ARG 7 -7.254 14.810 14.810 312 HE ARG 7 HE ARG 7 -9.454 15.527 15.527 313 1HH1 ARG 7 1HH1 ARG 7 -6.065 14.656 14.656 314 2HH1 ARG 7 2HH1 ARG 7 -6.167 14.001 14.001 315 1HH2 ARG 7 1HH2 ARG 7 -9.543 14.662 14.662 316 2HH2 ARG 7 2HH2 ARG 7 -8.118 14.004 14.004 317 H ARG 8 H ARG 8 -6.402 17.811 17.811 318 HA ARG 8 HA ARG 8 -7.861 15.480 15.480 319 1HB ARG 8 2HB ARG 8 -7.775 17.795 17.795 320 2HB ARG 8 1HB ARG 8 -6.491 17.037 17.037 321 1HG ARG 8 2HG ARG 8 -7.916 15.511 15.511 322 2HG ARG 8 1HG ARG 8 -9.002 15.475 15.475 323 1HD ARG 8 2HD ARG 8 -10.225 16.627 16.627 324 2HD ARG 8 1HD ARG 8 -9.596 17.900 17.900 325 HE ARG 8 HE ARG 8 -7.858 17.297 17.297 326 1HH1 ARG 8 1HH1 ARG 8 -10.664 19.117 19.117 327 2HH1 ARG 8 2HH1 ARG 8 -10.474 20.322 20.322 328 1HH2 ARG 8 1HH2 ARG 8 -7.646 18.891 18.891 329 2HH2 ARG 8 2HH2 ARG 8 -8.781 20.197 20.197 330 H LYS 9 H LYS 9 -4.539 16.406 16.406 331 HA LYS 9 HA LYS 9 -3.912 14.061 14.061 332 1HB LYS 9 2HB LYS 9 -2.566 16.184 16.184 333 2HB LYS 9 1HB LYS 9 -1.976 15.755 15.755 334 1HG LYS 9 2HG LYS 9 -0.310 14.756 14.756 335 2HG LYS 9 1HG LYS 9 -1.477 13.433 13.433 336 1HD LYS 9 2HD LYS 9 -1.122 13.615 13.615 337 2HD LYS 9 1HD LYS 9 -2.356 14.866 14.866 338 1HE LYS 9 2HE LYS 9 -0.220 16.366 16.366 339 2HE LYS 9 1HE LYS 9 0.590 15.144 15.144 340 1HZ LYS 9 3HZ LYS 9 -1.119 15.541 15.541 341 2HZ LYS 9 2HZ LYS 9 -1.713 16.835 16.835 342 3HZ LYS 9 1HZ LYS 9 -0.135 16.890 16.890 343 H ASN 10 H ASN 10 -3.545 14.908 14.908 344 HA ASN 10 HA ASN 10 -2.206 12.512 12.512 345 1HB ASN 10 2HB ASN 10 -3.570 14.743 14.743 346 2HB ASN 10 1HB ASN 10 -3.317 13.236 13.236 347 1HD2 ASN 10 2HD2 ASN 10 -0.276 15.525 15.525 348 2HD2 ASN 10 1HD2 ASN 10 -1.928 15.838 15.838 349 H ASP 11 H ASP 11 -5.572 13.442 13.442 350 HA ASP 11 HA ASP 11 -6.752 11.305 11.305 351 1HB ASP 11 2HB ASP 11 -7.676 13.170 13.170 352 2HB ASP 11 1HB ASP 11 -8.668 11.765 11.765 353 H THR 12 H THR 12 -5.908 11.672 11.672 354 HA THR 12 HA THR 12 -6.863 9.157 9.157 355 HB THR 12 HB THR 12 -5.309 9.476 9.476 356 HG1 THR 12 HG1 THR 12 -3.628 10.639 10.639 357 1HG2 THR 12 1HG2 THR 12 -7.594 10.612 10.612 358 2HG2 THR 12 3HG2 THR 12 -6.693 12.070 12.070 359 3HG2 THR 12 2HG2 THR 12 -6.484 11.332 11.332 360 H HIS 13 H HIS 13 -3.853 10.179 10.179 361 HA HIS 13 HA HIS 13 -2.327 7.853 7.853 362 1HB HIS 13 2HB HIS 13 -2.171 10.094 10.094 363 2HB HIS 13 1HB HIS 13 -1.203 8.651 8.651 364 HD1 HIS 13 HD1 HIS 13 -0.190 7.847 7.847 365 HD2 HIS 13 HD2 HIS 13 -0.512 11.864 11.864 366 HE1 HIS 13 HE1 HIS 13 1.395 9.119 9.119 367 H GLN 14 H GLN 14 -4.545 8.738 8.738 368 HA GLN 14 HA GLN 14 -4.043 6.496 6.496 369 1HB GLN 14 2HB GLN 14 -6.193 8.555 8.555 370 2HB GLN 14 1HB GLN 14 -6.529 7.093 7.093 371 1HG GLN 14 2HG GLN 14 -3.940 8.539 8.539 372 2HG GLN 14 1HG GLN 14 -5.415 9.176 9.176 373 1HE2 GLN 14 2HE2 GLN 14 -5.037 6.915 6.915 374 2HE2 GLN 14 1HE2 GLN 14 -5.327 8.509 8.509 375 H GLN 15 H GLN 15 -6.322 7.100 7.100 376 HA GLN 15 HA GLN 15 -7.898 4.784 4.784 377 1HB GLN 15 2HB GLN 15 -8.107 6.888 6.888 378 2HB GLN 15 1HB GLN 15 -7.272 5.820 5.820 379 1HG GLN 15 2HG GLN 15 -9.034 4.342 4.342 380 2HG GLN 15 1HG GLN 15 -9.564 4.671 4.671 381 1HE2 GLN 15 2HE2 GLN 15 -10.914 7.036 7.036 382 2HE2 GLN 15 1HE2 GLN 15 -9.588 6.008 6.008 383 H ASP 16 H ASP 16 -5.135 5.369 5.369 384 HA ASP 16 HA ASP 16 -4.950 2.737 2.737 385 1HB ASP 16 2HB ASP 16 -3.720 5.004 5.004 386 2HB ASP 16 1HB ASP 16 -2.451 4.327 4.327 387 H ILE 17 H ILE 17 -3.467 4.318 4.318 388 HA ILE 17 HA ILE 17 -1.748 2.208 2.208 389 HB ILE 17 HB ILE 17 -2.964 4.564 4.564 390 1HG1 ILE 17 2HG1 ILE 17 -0.062 3.796 3.796 391 2HG1 ILE 17 1HG1 ILE 17 -0.921 4.589 4.589 392 1HG2 ILE 17 3HG2 ILE 17 -1.710 2.162 2.162 393 2HG2 ILE 17 2HG2 ILE 17 -1.212 3.741 3.741 394 3HG2 ILE 17 1HG2 ILE 17 -2.913 3.275 3.275 395 1HD1 ILE 17 3HD1 ILE 17 -1.154 5.765 5.765 396 2HD1 ILE 17 2HD1 ILE 17 0.346 6.016 6.016 397 3HD1 ILE 17 1HD1 ILE 17 -1.186 6.567 6.567 398 H ASP 18 H ASP 18 -4.619 3.216 3.216 399 HA ASP 18 HA ASP 18 -4.991 0.991 0.991 400 1HB ASP 18 2HB ASP 18 -6.768 3.136 3.136 401 2HB ASP 18 1HB ASP 18 -7.593 1.681 1.681 402 H ASP 19 H ASP 19 -5.848 1.386 1.386 403 HA ASP 19 HA ASP 19 -7.516 -0.938 -0.938 404 1HB ASP 19 2HB ASP 19 -7.544 0.967 0.967 405 2HB ASP 19 1HB ASP 19 -5.980 0.409 0.409 406 H LEU 20 H LEU 20 -4.091 -0.268 -0.268 407 HA LEU 20 HA LEU 20 -3.397 -2.799 -2.799 408 1HB LEU 20 2HB LEU 20 -1.807 -0.638 -0.638 409 2HB LEU 20 1HB LEU 20 -1.062 -2.143 -2.143 410 HG LEU 20 HG LEU 20 -2.743 -0.468 -0.468 411 1HD1 LEU 20 3HD1 LEU 20 0.221 -0.230 -0.230 412 2HD1 LEU 20 2HD1 LEU 20 -0.564 0.473 0.473 413 3HD1 LEU 20 1HD1 LEU 20 -1.002 1.024 1.024 414 1HD2 LEU 20 2HD2 LEU 20 -1.799 -2.976 -2.976 415 2HD2 LEU 20 1HD2 LEU 20 -1.935 -1.859 -1.859 416 3HD2 LEU 20 3HD2 LEU 20 -0.383 -2.082 -2.082 417 H LYS 21 H LYS 21 -3.233 -1.463 -1.463 418 HA LYS 21 HA LYS 21 -2.148 -3.746 -3.746 419 1HB LYS 21 2HB LYS 21 -3.939 -1.577 -1.577 420 2HB LYS 21 1HB LYS 21 -3.092 -2.778 -2.778 421 1HG LYS 21 2HG LYS 21 -0.932 -1.990 -1.990 422 2HG LYS 21 1HG LYS 21 -1.763 -0.812 -0.812 423 1HD LYS 21 2HD LYS 21 -2.388 0.515 0.515 424 2HD LYS 21 1HD LYS 21 -2.294 -0.824 -0.824 425 1HE LYS 21 2HE LYS 21 0.181 0.167 0.167 426 2HE LYS 21 1HE LYS 21 -0.411 0.971 0.971 427 1HZ LYS 21 2HZ LYS 21 -0.083 -1.956 -1.956 428 2HZ LYS 21 1HZ LYS 21 1.261 -0.954 -0.954 429 3HZ LYS 21 3HZ LYS 21 -0.069 -0.897 -0.897 430 H ARG 22 H ARG 22 -5.491 -2.749 -2.749 431 HA ARG 22 HA ARG 22 -6.770 -4.801 -4.801 432 1HB ARG 22 2HB ARG 22 -7.587 -3.029 -3.029 433 2HB ARG 22 1HB ARG 22 -8.626 -4.366 -4.366 434 1HG ARG 22 2HG ARG 22 -8.278 -3.429 -3.429 435 2HG ARG 22 1HG ARG 22 -7.814 -1.946 -1.946 436 1HD ARG 22 2HD ARG 22 -10.323 -3.325 -3.325 437 2HD ARG 22 1HD ARG 22 -10.348 -2.417 -2.417 438 HE ARG 22 HE ARG 22 -9.203 -0.913 -0.913 439 1HH1 ARG 22 1HH1 ARG 22 -12.208 -1.910 -1.910 440 2HH1 ARG 22 2HH1 ARG 22 -13.094 -0.557 -0.557 441 1HH2 ARG 22 1HH2 ARG 22 -10.397 0.836 0.836 442 2HH2 ARG 22 2HH2 ARG 22 -12.078 0.986 0.986 443 H GLN 23 H GLN 23 -5.451 -4.669 -4.669 444 HA GLN 23 HA GLN 23 -6.518 -7.268 -7.268 445 1HB GLN 23 2HB GLN 23 -4.883 -5.166 -5.166 446 2HB GLN 23 1HB GLN 23 -4.708 -6.821 -6.821 447 1HG GLN 23 2HG GLN 23 -7.489 -5.885 -5.885 448 2HG GLN 23 1HG GLN 23 -6.640 -5.154 -5.154 449 1HE2 GLN 23 2HE2 GLN 23 -6.800 -9.252 -9.252 450 2HE2 GLN 23 1HE2 GLN 23 -6.297 -8.500 -8.500 451 H ASN 24 H ASN 24 -3.329 -5.884 -5.884 452 HA ASN 24 HA ASN 24 -1.856 -8.282 -8.282 453 1HB ASN 24 2HB ASN 24 -1.275 -5.889 -5.889 454 2HB ASN 24 1HB ASN 24 -0.118 -7.143 -7.143 455 1HD2 ASN 24 2HD2 ASN 24 0.690 -4.798 -4.798 456 2HD2 ASN 24 1HD2 ASN 24 1.144 -5.332 -5.332 457 H ALA 25 H ALA 25 -3.455 -6.770 -6.770 458 HA ALA 25 HA ALA 25 -2.567 -8.583 -8.583 459 1HB ALA 25 1HB ALA 25 -5.021 -6.835 -6.835 460 2HB ALA 25 3HB ALA 25 -4.688 -7.845 -7.845 461 3HB ALA 25 2HB ALA 25 -3.563 -6.564 -6.564 462 H LEU 26 H LEU 26 -5.582 -8.501 -8.501 463 HA LEU 26 HA LEU 26 -6.627 -10.930 -10.930 464 1HB LEU 26 2HB LEU 26 -7.227 -9.218 -9.218 465 2HB LEU 26 1HB LEU 26 -7.928 -10.833 -10.833 466 HG LEU 26 HG LEU 26 -8.103 -8.914 -8.914 467 1HD1 LEU 26 3HD1 LEU 26 -9.828 -9.082 -9.082 468 2HD1 LEU 26 2HD1 LEU 26 -10.478 -8.508 -8.508 469 3HD1 LEU 26 1HD1 LEU 26 -9.145 -7.648 -7.648 470 1HD2 LEU 26 2HD2 LEU 26 -9.534 -11.415 -11.415 471 2HD2 LEU 26 1HD2 LEU 26 -8.691 -11.132 -11.132 472 3HD2 LEU 26 3HD2 LEU 26 -10.235 -10.340 -10.340 473 H LEU 27 H LEU 27 -4.496 -10.150 -10.150 474 HA LEU 27 HA LEU 27 -4.585 -12.654 -12.654 475 1HB LEU 27 2HB LEU 27 -2.722 -10.322 -10.322 476 2HB LEU 27 1HB LEU 27 -2.139 -11.845 -11.845 477 HG LEU 27 HG LEU 27 -4.813 -10.708 -10.708 478 1HD1 LEU 27 3HD1 LEU 27 -2.070 -9.860 -9.860 479 2HD1 LEU 27 2HD1 LEU 27 -3.275 -10.032 -10.032 480 3HD1 LEU 27 1HD1 LEU 27 -3.564 -8.924 -8.924 481 1HD2 LEU 27 2HD2 LEU 27 -2.895 -12.801 -12.801 482 2HD2 LEU 27 1HD2 LEU 27 -4.645 -12.897 -12.897 483 3HD2 LEU 27 3HD2 LEU 27 -3.955 -12.002 -12.002 484 H GLU 28 H GLU 28 -2.126 -11.317 -11.317 485 HA GLU 28 HA GLU 28 -0.598 -13.654 -13.654 486 1HB GLU 28 2HB GLU 28 0.122 -11.386 -11.386 487 2HB GLU 28 1HB GLU 28 -1.023 -11.497 -11.497 488 1HG GLU 28 2HG GLU 28 0.265 -12.989 -12.989 489 2HG GLU 28 1HG GLU 28 0.816 -13.805 -13.805 490 H GLN 29 H GLN 29 -3.342 -12.451 -12.451 491 HA GLN 29 HA GLN 29 -3.379 -14.364 -14.364 492 1HB GLN 29 2HB GLN 29 -4.893 -12.242 -12.242 493 2HB GLN 29 1HB GLN 29 -5.971 -13.438 -13.438 494 1HG GLN 29 2HG GLN 29 -6.553 -13.209 -13.209 495 2HG GLN 29 1HG GLN 29 -5.793 -14.783 -14.783 496 1HE2 GLN 29 2HE2 GLN 29 -3.697 -11.857 -11.857 497 2HE2 GLN 29 1HE2 GLN 29 -4.928 -11.403 -11.403 498 H GLN 30 H GLN 30 -4.455 -14.567 -14.567 499 HA GLN 30 HA GLN 30 -5.742 -17.153 -17.153 500 1HB GLN 30 2HB GLN 30 -6.363 -15.217 -15.217 501 2HB GLN 30 1HB GLN 30 -5.205 -16.084 -16.084 502 1HG GLN 30 2HG GLN 30 -6.482 -18.209 -18.209 503 2HG GLN 30 1HG GLN 30 -7.718 -17.189 -17.189 504 1HE2 GLN 30 2HE2 GLN 30 -7.483 -17.460 -17.460 505 2HE2 GLN 30 1HE2 GLN 30 -6.388 -18.287 -18.287 506 H VAL 31 H VAL 31 -2.792 -15.793 -15.793 507 HA VAL 31 HA VAL 31 -1.841 -18.198 -18.198 508 HB VAL 31 HB VAL 31 -0.261 -15.798 -15.798 509 1HG1 VAL 31 1HG1 VAL 31 1.095 -17.816 -17.816 510 2HG1 VAL 31 3HG1 VAL 31 0.362 -17.901 -17.901 511 3HG1 VAL 31 2HG1 VAL 31 1.386 -16.531 -16.531 512 1HG2 VAL 31 2HG2 VAL 31 -2.286 -15.775 -15.775 513 2HG2 VAL 31 1HG2 VAL 31 -0.916 -14.663 -14.663 514 3HG2 VAL 31 3HG2 VAL 31 -0.881 -16.109 -16.109 515 H ARG 32 H ARG 32 -1.597 -16.759 -16.759 516 HA ARG 32 HA ARG 32 0.447 -18.518 -18.518 517 1HB ARG 32 2HB ARG 32 -1.524 -16.669 -16.669 518 2HB ARG 32 1HB ARG 32 -0.459 -17.719 -17.719 519 1HG ARG 32 2HG ARG 32 0.780 -16.094 -16.094 520 2HG ARG 32 1HG ARG 32 0.280 -15.246 -15.246 521 1HD ARG 32 2HD ARG 32 2.368 -15.880 -15.880 522 2HD ARG 32 1HD ARG 32 1.505 -17.350 -17.350 523 HE ARG 32 HE ARG 32 2.302 -17.750 -17.750 524 1HH1 ARG 32 1HH1 ARG 32 3.912 -16.971 -16.971 525 2HH1 ARG 32 2HH1 ARG 32 5.382 -17.763 -17.763 526 1HH2 ARG 32 1HH2 ARG 32 4.237 -18.769 -18.769 527 2HH2 ARG 32 2HH2 ARG 32 5.567 -18.771 -18.771 528 H ALA 33 H ALA 33 -3.078 -18.516 -18.516 529 HA ALA 33 HA ALA 33 -3.369 -20.773 -20.773 530 1HB ALA 33 3HB ALA 33 -5.154 -19.035 -19.035 531 2HB ALA 33 2HB ALA 33 -5.364 -19.881 -19.881 532 3HB ALA 33 1HB ALA 33 -5.679 -20.720 -20.720 533 H LEU 34 H LEU 34 -3.718 -20.391 -20.391 534 HA LEU 34 HA LEU 34 -4.054 -23.141 -23.141 535 1HB LEU 34 2HB LEU 34 -3.333 -20.724 -20.724 536 2HB LEU 34 1HB LEU 34 -3.065 -22.311 -22.311 537 HG LEU 34 HG LEU 34 -5.300 -21.428 -21.428 538 1HD1 LEU 34 2HD1 LEU 34 -4.723 -23.949 -23.949 539 2HD1 LEU 34 1HD1 LEU 34 -5.906 -23.620 -23.620 540 3HD1 LEU 34 3HD1 LEU 34 -6.361 -23.458 -23.458 541 1HD2 LEU 34 1HD2 LEU 34 -5.760 -21.510 -21.510 542 2HD2 LEU 34 3HD2 LEU 34 -5.687 -20.057 -20.057 543 3HD2 LEU 34 2HD2 LEU 34 -7.008 -21.205 -21.205 544 1HN NH2 35 1HT LEU 34 -2.443 -24.493 -24.493 545 2HN NH2 35 2HT LEU 34 -0.801 -24.391 -24.391 Start of MODEL 13 1 1H ACE 2 1HA ACE 2 -1.315 23.586 23.586 2 2H ACE 2 2HA ACE 2 -1.157 25.290 25.290 3 3H ACE 2 3HA ACE 2 -1.389 24.823 24.823 4 H CYS 3 H CYS 3 0.550 22.527 22.527 5 HA CYS 3 HA CYS 3 2.790 22.025 22.025 6 1HB CYS 3 2HB CYS 3 2.798 24.913 24.913 7 2HB CYS 3 1HB CYS 3 4.313 24.188 24.188 8 H GLY 4 H GLY 4 4.870 22.698 22.698 9 1HA GLY 4 2HA GLY 4 5.910 23.206 23.206 10 2HA GLY 4 1HA GLY 4 4.497 24.161 24.161 11 H GLY 5 H GLY 5 5.693 20.835 20.835 12 1HA GLY 5 2HA GLY 5 5.523 19.391 19.391 13 2HA GLY 5 1HA GLY 5 3.945 20.110 20.110 14 H VAL 6 H VAL 6 3.159 20.078 20.078 15 HA VAL 6 HA VAL 6 2.061 17.421 17.421 16 HB VAL 6 HB VAL 6 1.975 19.542 19.542 17 1HG1 VAL 6 2HG1 VAL 6 0.575 16.948 16.948 18 2HG1 VAL 6 1HG1 VAL 6 -0.334 18.248 18.248 19 3HG1 VAL 6 3HG1 VAL 6 1.129 17.624 17.624 20 1HG2 VAL 6 2HG2 VAL 6 1.170 20.253 20.253 21 2HG2 VAL 6 1HG2 VAL 6 -0.008 20.391 20.391 22 3HG2 VAL 6 3HG2 VAL 6 -0.094 19.035 19.035 23 H GLN 7 H GLN 7 4.692 19.124 19.124 24 HA GLN 7 HA GLN 7 5.160 17.365 17.365 25 1HB GLN 7 2HB GLN 7 7.201 18.969 18.969 26 2HB GLN 7 1HB GLN 7 7.415 18.304 18.304 27 1HG GLN 7 2HG GLN 7 5.022 20.022 20.022 28 2HG GLN 7 1HG GLN 7 6.590 20.832 20.832 29 1HE2 GLN 7 2HE2 GLN 7 7.186 20.164 20.164 30 2HE2 GLN 7 1HE2 GLN 7 7.937 20.543 20.543 31 H ALA 8 H ALA 8 6.276 17.331 17.331 32 HA ALA 8 HA ALA 8 7.971 15.031 15.031 33 1HB ALA 8 3HB ALA 8 7.967 16.918 16.918 34 2HB ALA 8 2HB ALA 8 6.897 15.777 15.777 35 3HB ALA 8 1HB ALA 8 8.526 15.282 15.282 36 H GLU 9 H GLU 9 4.720 15.621 15.621 37 HA GLU 9 HA GLU 9 4.188 13.004 13.004 38 1HB GLU 9 2HB GLU 9 2.831 15.301 15.301 39 2HB GLU 9 1HB GLU 9 1.957 14.593 14.593 40 1HG GLU 9 2HG GLU 9 0.782 13.758 13.758 41 2HG GLU 9 1HG GLU 9 1.893 12.442 12.442 42 H GLU 10 H GLU 10 3.719 14.561 14.561 43 HA GLU 10 HA GLU 10 2.342 12.425 12.425 44 1HB GLU 10 2HB GLU 10 2.600 14.831 14.831 45 2HB GLU 10 1HB GLU 10 4.188 14.336 14.336 46 1HG GLU 10 2HG GLU 10 2.952 12.374 12.374 47 2HG GLU 10 1HG GLU 10 1.482 13.304 13.304 48 H GLN 11 H GLN 11 5.741 13.124 13.124 49 HA GLN 11 HA GLN 11 6.836 11.250 11.250 50 1HB GLN 11 2HB GLN 11 8.010 13.122 13.122 51 2HB GLN 11 1HB GLN 11 8.138 11.887 11.887 52 1HG GLN 11 2HG GLN 11 8.930 11.089 11.089 53 2HG GLN 11 1HG GLN 11 10.010 12.193 12.193 54 1HE2 GLN 11 2HE2 GLN 11 9.986 8.307 8.307 55 2HE2 GLN 11 1HE2 GLN 11 9.172 8.901 8.901 56 H LYS 12 H LYS 12 5.569 10.954 10.954 57 HA LYS 12 HA LYS 12 6.572 8.306 8.306 58 1HB LYS 12 2HB LYS 12 5.722 10.083 10.083 59 2HB LYS 12 1HB LYS 12 4.134 9.403 9.403 60 1HG LYS 12 2HG LYS 12 4.751 7.987 7.987 61 2HG LYS 12 1HG LYS 12 5.464 7.108 7.108 62 1HD LYS 12 2HD LYS 12 7.275 7.228 7.228 63 2HD LYS 12 1HD LYS 12 7.540 8.665 8.665 64 1HE LYS 12 2HE LYS 12 6.904 10.114 10.114 65 2HE LYS 12 1HE LYS 12 5.812 8.942 8.942 66 1HZ LYS 12 1HZ LYS 12 7.948 7.660 7.660 67 2HZ LYS 12 3HZ LYS 12 8.749 9.125 9.125 68 3HZ LYS 12 2HZ LYS 12 7.591 9.032 9.032 69 H LEU 13 H LEU 13 3.492 9.662 9.662 70 HA LEU 13 HA LEU 13 2.037 7.247 7.247 71 1HB LEU 13 2HB LEU 13 1.775 9.864 9.864 72 2HB LEU 13 1HB LEU 13 0.690 8.509 8.509 73 HG LEU 13 HG LEU 13 1.168 9.375 9.375 74 1HD1 LEU 13 3HD1 LEU 13 0.541 11.360 11.360 75 2HD1 LEU 13 2HD1 LEU 13 -1.032 10.573 10.573 76 3HD1 LEU 13 1HD1 LEU 13 -0.426 11.105 11.105 77 1HD2 LEU 13 3HD2 LEU 13 -0.188 7.303 7.303 78 2HD2 LEU 13 2HD2 LEU 13 -0.812 8.227 8.227 79 3HD2 LEU 13 1HD2 LEU 13 -1.441 8.518 8.518 80 H ILE 14 H ILE 14 4.088 8.882 8.882 81 HA ILE 14 HA ILE 14 3.573 7.077 7.077 82 HB ILE 14 HB ILE 14 6.020 8.807 8.807 83 1HG1 ILE 14 2HG1 ILE 14 3.714 9.551 9.551 84 2HG1 ILE 14 1HG1 ILE 14 3.573 9.825 9.825 85 1HG2 ILE 14 1HG2 ILE 14 4.812 7.573 7.573 86 2HG2 ILE 14 3HG2 ILE 14 6.160 8.710 8.710 87 3HG2 ILE 14 2HG2 ILE 14 6.343 7.120 7.120 88 1HD1 ILE 14 3HD1 ILE 14 5.837 10.839 10.839 89 2HD1 ILE 14 2HD1 ILE 14 4.487 11.814 11.814 90 3HD1 ILE 14 1HD1 ILE 14 5.646 11.142 11.142 91 H SER 15 H SER 15 6.380 7.416 7.416 92 HA SER 15 HA SER 15 7.760 5.137 5.137 93 1HB SER 15 2HB SER 15 8.880 5.233 5.233 94 2HB SER 15 1HB SER 15 8.922 6.741 6.741 95 HG SER 15 HG SER 15 7.345 6.016 6.016 96 H GLU 16 H GLU 16 5.190 5.529 5.529 97 HA GLU 16 HA GLU 16 5.388 2.865 2.865 98 1HB GLU 16 2HB GLU 16 4.349 4.823 4.823 99 2HB GLU 16 1HB GLU 16 2.987 4.699 4.699 100 1HG GLU 16 2HG GLU 16 2.188 3.316 3.316 101 2HG GLU 16 1HG GLU 16 3.134 2.124 2.124 102 H GLU 17 H GLU 17 3.336 4.486 4.486 103 HA GLU 17 HA GLU 17 1.665 2.256 2.256 104 1HB GLU 17 2HB GLU 17 1.160 4.641 4.641 105 2HB GLU 17 1HB GLU 17 2.372 4.506 4.506 106 1HG GLU 17 2HG GLU 17 1.046 2.384 2.384 107 2HG GLU 17 1HG GLU 17 -0.257 3.058 3.058 108 H ASP 18 H ASP 18 4.730 3.382 3.382 109 HA ASP 18 HA ASP 18 4.854 1.640 1.640 110 1HB ASP 18 2HB ASP 18 6.363 3.682 3.682 111 2HB ASP 18 1HB ASP 18 7.319 2.472 2.472 112 H LEU 19 H LEU 19 5.795 1.282 1.282 113 HA LEU 19 HA LEU 19 7.213 -1.150 -1.150 114 1HB LEU 19 2HB LEU 19 6.817 0.528 0.528 115 2HB LEU 19 1HB LEU 19 5.593 -0.678 -0.678 116 HG LEU 19 HG LEU 19 7.643 -2.324 -2.324 117 1HD1 LEU 19 1HD1 LEU 19 8.859 0.275 0.275 118 2HD1 LEU 19 3HD1 LEU 19 9.681 -1.275 -1.275 119 3HD1 LEU 19 2HD1 LEU 19 9.283 -0.647 -0.647 120 1HD2 LEU 19 1HD2 LEU 19 6.876 -0.946 -0.946 121 2HD2 LEU 19 3HD2 LEU 19 6.567 -2.609 -2.609 122 3HD2 LEU 19 2HD2 LEU 19 8.191 -2.120 -2.120 123 H LEU 20 H LEU 20 3.793 -0.457 -0.457 124 HA LEU 20 HA LEU 20 2.990 -3.168 -3.168 125 1HB LEU 20 2HB LEU 20 1.600 -0.566 -0.566 126 2HB LEU 20 1HB LEU 20 0.701 -2.043 -2.043 127 HG LEU 20 HG LEU 20 2.252 -1.882 -1.882 128 1HD1 LEU 20 1HD1 LEU 20 0.988 0.266 0.266 129 2HD1 LEU 20 3HD1 LEU 20 -0.497 -0.660 -0.660 130 3HD1 LEU 20 2HD1 LEU 20 0.392 -0.770 -0.770 131 1HD2 LEU 20 3HD2 LEU 20 -0.080 -3.347 -3.347 132 2HD2 LEU 20 2HD2 LEU 20 1.231 -3.945 -3.945 133 3HD2 LEU 20 1HD2 LEU 20 -0.100 -3.040 -3.040 134 H ARG 21 H ARG 21 3.417 -1.060 -1.060 135 HA ARG 21 HA ARG 21 1.965 -2.521 -2.521 136 1HB ARG 21 2HB ARG 21 4.265 -0.600 -0.600 137 2HB ARG 21 1HB ARG 21 3.782 -1.481 -1.481 138 1HG ARG 21 2HG ARG 21 1.533 -0.610 -0.610 139 2HG ARG 21 1HG ARG 21 1.855 0.113 0.113 140 1HD ARG 21 2HD ARG 21 3.479 1.637 1.637 141 2HD ARG 21 1HD ARG 21 3.306 0.861 0.861 142 HE ARG 21 HE ARG 21 0.818 1.889 1.889 143 1HH1 ARG 21 1HH1 ARG 21 3.722 2.673 2.673 144 2HH1 ARG 21 2HH1 ARG 21 2.989 4.002 4.002 145 1HH2 ARG 21 1HH2 ARG 21 -0.099 3.630 3.630 146 2HH2 ARG 21 2HH2 ARG 21 0.844 4.542 4.542 147 H LYS 22 H LYS 22 5.413 -2.655 -2.655 148 HA LYS 22 HA LYS 22 6.128 -4.718 -4.718 149 1HB LYS 22 2HB LYS 22 7.566 -3.132 -3.132 150 2HB LYS 22 1HB LYS 22 7.508 -4.563 -4.563 151 1HG LYS 22 2HG LYS 22 8.723 -5.851 -5.851 152 2HG LYS 22 1HG LYS 22 8.148 -4.959 -4.959 153 1HD LYS 22 2HD LYS 22 10.270 -4.089 -4.089 154 2HD LYS 22 1HD LYS 22 9.514 -2.987 -2.987 155 1HE LYS 22 2HE LYS 22 10.198 -4.483 -4.483 156 2HE LYS 22 1HE LYS 22 11.005 -5.534 -5.534 157 1HZ LYS 22 3HZ LYS 22 12.174 -3.344 -3.344 158 2HZ LYS 22 2HZ LYS 22 11.722 -2.815 -2.815 159 3HZ LYS 22 1HZ LYS 22 12.712 -4.184 -4.184 160 H ARG 23 H ARG 23 5.019 -4.782 -4.782 161 HA ARG 23 HA ARG 23 5.285 -7.586 -7.586 162 1HB ARG 23 2HB ARG 23 5.010 -5.884 -5.884 163 2HB ARG 23 1HB ARG 23 3.309 -5.768 -5.768 164 1HG ARG 23 2HG ARG 23 3.141 -7.421 -7.421 165 2HG ARG 23 1HG ARG 23 3.471 -8.431 -8.431 166 1HD ARG 23 2HD ARG 23 5.748 -8.689 -8.689 167 2HD ARG 23 1HD ARG 23 5.714 -7.324 -7.324 168 HE ARG 23 HE ARG 23 5.052 -10.031 -10.031 169 1HH1 ARG 23 1HH1 ARG 23 4.165 -6.719 -6.719 170 2HH1 ARG 23 2HH1 ARG 23 3.559 -7.095 -7.095 171 1HH2 ARG 23 1HH2 ARG 23 4.252 -10.479 -10.479 172 2HH2 ARG 23 2HH2 ARG 23 3.608 -9.204 -9.204 173 H ARG 24 H ARG 24 2.765 -5.544 -5.544 174 HA ARG 24 HA ARG 24 0.663 -7.444 -7.444 175 1HB ARG 24 2HB ARG 24 0.445 -4.949 -4.949 176 2HB ARG 24 1HB ARG 24 1.044 -5.249 -5.249 177 1HG ARG 24 2HG ARG 24 -0.822 -7.039 -7.039 178 2HG ARG 24 1HG ARG 24 -1.510 -6.228 -6.228 179 1HD ARG 24 2HD ARG 24 -1.408 -4.070 -4.070 180 2HD ARG 24 1HD ARG 24 -0.924 -4.999 -4.999 181 HE ARG 24 HE ARG 24 -3.228 -6.221 -6.221 182 1HH1 ARG 24 1HH1 ARG 24 -2.366 -2.905 -2.905 183 2HH1 ARG 24 2HH1 ARG 24 -3.958 -2.486 -2.486 184 1HH2 ARG 24 1HH2 ARG 24 -5.288 -5.634 -5.634 185 2HH2 ARG 24 2HH2 ARG 24 -5.599 -4.016 -4.016 186 H GLU 25 H GLU 25 2.785 -6.384 -6.384 187 HA GLU 25 HA GLU 25 1.937 -8.333 -8.333 188 1HB GLU 25 2HB GLU 25 4.064 -7.832 -7.832 189 2HB GLU 25 1HB GLU 25 3.177 -6.377 -6.377 190 1HG GLU 25 2HG GLU 25 4.622 -6.017 -6.017 191 2HG GLU 25 1HG GLU 25 5.429 -7.563 -7.563 192 H GLN 26 H GLN 26 4.325 -8.412 -8.412 193 HA GLN 26 HA GLN 26 5.558 -10.869 -10.869 194 1HB GLN 26 2HB GLN 26 5.673 -9.162 -9.162 195 2HB GLN 26 1HB GLN 26 6.314 -10.804 -10.804 196 1HG GLN 26 2HG GLN 26 7.081 -8.913 -8.913 197 2HG GLN 26 1HG GLN 26 7.937 -8.899 -8.899 198 1HE2 GLN 26 2HE2 GLN 26 9.989 -11.370 -11.370 199 2HE2 GLN 26 1HE2 GLN 26 9.893 -9.737 -9.737 200 H LEU 27 H LEU 27 2.899 -9.959 -9.959 201 HA LEU 27 HA LEU 27 2.578 -12.490 -12.490 202 1HB LEU 27 2HB LEU 27 0.923 -10.020 -10.020 203 2HB LEU 27 1HB LEU 27 0.122 -11.507 -11.507 204 HG LEU 27 HG LEU 27 2.689 -10.680 -10.680 205 1HD1 LEU 27 3HD1 LEU 27 0.963 -8.756 -8.756 206 2HD1 LEU 27 2HD1 LEU 27 -0.011 -9.775 -9.775 207 3HD1 LEU 27 1HD1 LEU 27 1.588 -9.238 -9.238 208 1HD2 LEU 27 3HD2 LEU 27 0.288 -12.385 -12.385 209 2HD2 LEU 27 2HD2 LEU 27 2.000 -12.799 -12.799 210 3HD2 LEU 27 1HD2 LEU 27 1.269 -11.750 -11.750 211 H LYS 28 H LYS 28 1.412 -11.076 -11.076 212 HA LYS 28 HA LYS 28 -0.496 -13.171 -13.171 213 1HB LYS 28 2HB LYS 28 -0.296 -10.670 -10.670 214 2HB LYS 28 1HB LYS 28 0.587 -11.503 -11.503 215 1HG LYS 28 2HG LYS 28 -1.977 -12.735 -12.735 216 2HG LYS 28 1HG LYS 28 -2.087 -11.244 -11.244 217 1HD LYS 28 2HD LYS 28 -0.340 -13.533 -13.533 218 2HD LYS 28 1HD LYS 28 -2.053 -13.469 -13.469 219 1HE LYS 28 2HE LYS 28 0.022 -11.356 -11.356 220 2HE LYS 28 1HE LYS 28 -0.740 -12.455 -12.455 221 1HZ LYS 28 3HZ LYS 28 -2.910 -11.446 -11.446 222 2HZ LYS 28 2HZ LYS 28 -1.903 -10.166 -10.166 223 3HZ LYS 28 1HZ LYS 28 -2.023 -10.582 -10.582 224 H HIS 29 H HIS 29 2.854 -12.491 -12.491 225 HA HIS 29 HA HIS 29 3.164 -14.427 -14.427 226 1HB HIS 29 2HB HIS 29 5.097 -13.041 -13.041 227 2HB HIS 29 1HB HIS 29 5.636 -14.280 -14.280 228 HD1 HIS 29 HD1 HIS 29 3.907 -13.635 -13.635 229 HD2 HIS 29 HD2 HIS 29 5.828 -10.703 -10.703 230 HE1 HIS 29 HE1 HIS 29 4.147 -11.612 -11.612 231 H LYS 30 H LYS 30 3.535 -14.529 -14.529 232 HA LYS 30 HA LYS 30 4.592 -17.186 -17.186 233 1HB LYS 30 2HB LYS 30 3.172 -15.609 -15.609 234 2HB LYS 30 1HB LYS 30 4.135 -17.066 -17.066 235 1HG LYS 30 2HG LYS 30 5.438 -14.834 -14.834 236 2HG LYS 30 1HG LYS 30 5.177 -14.597 -14.597 237 1HD LYS 30 2HD LYS 30 7.211 -15.676 -15.676 238 2HD LYS 30 1HD LYS 30 6.154 -17.087 -17.087 239 1HE LYS 30 2HE LYS 30 6.526 -17.521 -17.521 240 2HE LYS 30 1HE LYS 30 7.134 -15.892 -15.892 241 1HZ LYS 30 2HZ LYS 30 8.975 -16.516 -16.516 242 2HZ LYS 30 1HZ LYS 30 8.473 -18.124 -18.124 243 3HZ LYS 30 3HZ LYS 30 9.025 -17.225 -17.225 244 H LEU 31 H LEU 31 1.376 -15.792 -15.792 245 HA LEU 31 HA LEU 31 0.091 -18.305 -18.305 246 1HB LEU 31 2HB LEU 31 -0.829 -15.521 -15.521 247 2HB LEU 31 1HB LEU 31 -1.978 -16.844 -16.844 248 HG LEU 31 HG LEU 31 -0.318 -16.548 -16.548 249 1HD1 LEU 31 2HD1 LEU 31 -3.003 -15.327 -15.327 250 2HD1 LEU 31 1HD1 LEU 31 -2.444 -15.545 -15.545 251 3HD1 LEU 31 3HD1 LEU 31 -1.553 -14.493 -14.493 252 1HD2 LEU 31 1HD2 LEU 31 -1.701 -18.670 -18.670 253 2HD2 LEU 31 3HD2 LEU 31 -1.709 -18.187 -18.187 254 3HD2 LEU 31 2HD2 LEU 31 -3.058 -17.748 -17.748 255 H GLU 32 H GLU 32 0.808 -16.417 -16.417 256 HA GLU 32 HA GLU 32 -0.788 -18.160 -18.160 257 1HB GLU 32 2HB GLU 32 -0.294 -15.558 -15.558 258 2HB GLU 32 1HB GLU 32 1.117 -16.157 -16.157 259 1HG GLU 32 2HG GLU 32 -0.648 -17.714 -17.714 260 2HG GLU 32 1HG GLU 32 -1.792 -16.478 -16.478 261 H GLN 33 H GLN 33 2.616 -17.080 -17.080 262 HA GLN 33 HA GLN 33 3.543 -19.111 -19.111 263 1HB GLN 33 2HB GLN 33 4.676 -16.881 -16.881 264 2HB GLN 33 1HB GLN 33 5.395 -18.040 -18.040 265 1HG GLN 33 2HG GLN 33 6.167 -19.401 -19.401 266 2HG GLN 33 1HG GLN 33 5.478 -18.212 -18.212 267 1HE2 GLN 33 2HE2 GLN 33 8.691 -16.713 -16.713 268 2HE2 GLN 33 1HE2 GLN 33 7.563 -17.582 -17.582 269 H LEU 34 H LEU 34 3.298 -18.923 -18.923 270 HA LEU 34 HA LEU 34 3.437 -20.526 -20.526 271 1HB LEU 34 2HB LEU 34 2.970 -22.372 -22.372 272 2HB LEU 34 1HB LEU 34 2.944 -22.881 -22.881 273 HG LEU 34 HG LEU 34 1.266 -20.529 -20.529 274 1HD1 LEU 34 2HD1 LEU 34 1.026 -22.431 -22.431 275 2HD1 LEU 34 1HD1 LEU 34 0.204 -23.304 -23.304 276 3HD1 LEU 34 3HD1 LEU 34 -0.433 -21.759 -21.759 277 1HD2 LEU 34 2HD2 LEU 34 1.555 -21.659 -21.659 278 2HD2 LEU 34 1HD2 LEU 34 -0.093 -21.334 -21.334 279 3HD2 LEU 34 3HD2 LEU 34 0.569 -22.964 -22.964 280 1HN NH2 35 1HT LEU 34 4.952 -22.553 -22.553 281 2HN NH2 35 2HT LEU 34 6.483 -22.584 -22.584 282 1H ACE 2 1HA ACE 2 0.067 28.504 28.504 283 2H ACE 2 2HA ACE 2 -0.029 28.551 28.551 284 3H ACE 2 3HA ACE 2 1.488 28.938 28.938 285 H CYS 3 H CYS 3 -0.298 26.402 26.402 286 HA CYS 3 HA CYS 3 1.653 24.443 24.443 287 1HB CYS 3 2HB CYS 3 1.158 24.854 24.854 288 2HB CYS 3 1HB CYS 3 -0.296 23.904 23.904 289 H GLY 4 H GLY 4 -1.782 24.375 24.375 290 1HA GLY 4 2HA GLY 4 -3.614 23.344 23.344 291 2HA GLY 4 1HA GLY 4 -2.786 23.502 23.502 292 H GLY 5 H GLY 5 -4.361 21.293 21.293 293 1HA GLY 5 2HA GLY 5 -4.323 18.993 18.993 294 2HA GLY 5 1HA GLY 5 -2.644 19.149 19.149 295 H MET 6 H MET 6 -3.840 20.362 20.362 296 HA MET 6 HA MET 6 -1.857 18.877 18.877 297 1HB MET 6 2HB MET 6 -2.961 21.216 21.216 298 2HB MET 6 1HB MET 6 -4.157 20.225 20.225 299 1HG MET 6 2HG MET 6 -2.278 19.108 19.108 300 2HG MET 6 1HG MET 6 -1.166 20.256 20.256 301 1HE MET 6 2HE MET 6 -2.701 19.191 19.191 302 2HE MET 6 1HE MET 6 -1.537 20.254 20.254 303 3HE MET 6 3HE MET 6 -3.271 20.486 20.486 304 H ARG 7 H ARG 7 -5.403 19.003 19.003 305 HA ARG 7 HA ARG 7 -5.435 16.450 16.450 306 1HB ARG 7 2HB ARG 7 -7.034 18.327 18.327 307 2HB ARG 7 1HB ARG 7 -7.794 18.024 18.024 308 1HG ARG 7 2HG ARG 7 -8.140 15.633 15.633 309 2HG ARG 7 1HG ARG 7 -7.564 16.086 16.086 310 1HD ARG 7 2HD ARG 7 -9.368 17.689 17.689 311 2HD ARG 7 1HD ARG 7 -9.894 17.416 17.416 312 HE ARG 7 HE ARG 7 -10.459 15.744 15.744 313 1HH1 ARG 7 1HH1 ARG 7 -10.130 15.832 15.832 314 2HH1 ARG 7 2HH1 ARG 7 -11.143 14.452 14.452 315 1HH2 ARG 7 1HH2 ARG 7 -11.775 13.948 13.948 316 2HH2 ARG 7 2HH2 ARG 7 -12.067 13.393 13.393 317 H ARG 8 H ARG 8 -6.055 17.652 17.652 318 HA ARG 8 HA ARG 8 -7.453 15.443 15.443 319 1HB ARG 8 2HB ARG 8 -6.458 17.869 17.869 320 2HB ARG 8 1HB ARG 8 -5.644 16.630 16.630 321 1HG ARG 8 2HG ARG 8 -8.616 16.497 16.497 322 2HG ARG 8 1HG ARG 8 -7.957 17.470 17.470 323 1HD ARG 8 2HD ARG 8 -6.972 15.569 15.569 324 2HD ARG 8 1HD ARG 8 -7.214 14.567 14.567 325 HE ARG 8 HE ARG 8 -9.361 14.138 14.138 326 1HH1 ARG 8 1HH1 ARG 8 -8.150 17.020 17.020 327 2HH1 ARG 8 2HH1 ARG 8 -9.525 17.168 17.168 328 1HH2 ARG 8 1HH2 ARG 8 -11.135 14.367 14.367 329 2HH2 ARG 8 2HH2 ARG 8 -11.201 15.679 15.679 330 H LYS 9 H LYS 9 -3.981 16.138 16.138 331 HA LYS 9 HA LYS 9 -3.148 13.770 13.770 332 1HB LYS 9 2HB LYS 9 -1.736 15.719 15.719 333 2HB LYS 9 1HB LYS 9 -0.927 14.288 14.288 334 1HG LYS 9 2HG LYS 9 -2.421 16.095 16.095 335 2HG LYS 9 1HG LYS 9 -0.812 16.561 16.561 336 1HD LYS 9 2HD LYS 9 -0.029 14.244 14.244 337 2HD LYS 9 1HD LYS 9 -1.596 14.051 14.051 338 1HE LYS 9 2HE LYS 9 -1.135 15.648 15.648 339 2HE LYS 9 1HE LYS 9 -0.021 16.531 16.531 340 1HZ LYS 9 3HZ LYS 9 1.454 14.505 14.505 341 2HZ LYS 9 2HZ LYS 9 0.453 14.002 14.002 342 3HZ LYS 9 1HZ LYS 9 1.315 15.463 15.463 343 H ASN 10 H ASN 10 -3.443 14.658 14.658 344 HA ASN 10 HA ASN 10 -2.494 12.186 12.186 345 1HB ASN 10 2HB ASN 10 -4.156 14.414 14.414 346 2HB ASN 10 1HB ASN 10 -3.803 12.951 12.951 347 1HD2 ASN 10 2HD2 ASN 10 -1.087 15.731 15.731 348 2HD2 ASN 10 1HD2 ASN 10 -2.767 15.930 15.930 349 H ASP 11 H ASP 11 -5.633 13.321 13.321 350 HA ASP 11 HA ASP 11 -7.261 11.341 11.341 351 1HB ASP 11 2HB ASP 11 -8.073 13.421 13.421 352 2HB ASP 11 1HB ASP 11 -7.698 12.633 12.633 353 H THR 12 H THR 12 -5.924 11.487 11.487 354 HA THR 12 HA THR 12 -6.728 8.893 8.893 355 HB THR 12 HB THR 12 -6.048 10.533 10.533 356 HG1 THR 12 HG1 THR 12 -4.545 9.175 9.175 357 1HG2 THR 12 3HG2 THR 12 -3.318 10.279 10.279 358 2HG2 THR 12 2HG2 THR 12 -3.628 11.106 11.106 359 3HG2 THR 12 1HG2 THR 12 -4.334 11.720 11.720 360 H HIS 13 H HIS 13 -3.912 10.093 10.093 361 HA HIS 13 HA HIS 13 -2.276 7.801 7.801 362 1HB HIS 13 2HB HIS 13 -2.431 10.121 10.121 363 2HB HIS 13 1HB HIS 13 -1.426 8.737 8.737 364 HD1 HIS 13 HD1 HIS 13 -0.168 7.925 7.925 365 HD2 HIS 13 HD2 HIS 13 -0.691 11.934 11.934 366 HE1 HIS 13 HE1 HIS 13 1.503 9.236 9.236 367 H GLN 14 H GLN 14 -4.452 8.849 8.849 368 HA GLN 14 HA GLN 14 -4.181 6.596 6.596 369 1HB GLN 14 2HB GLN 14 -5.365 8.843 8.843 370 2HB GLN 14 1HB GLN 14 -6.779 8.092 8.092 371 1HG GLN 14 2HG GLN 14 -5.326 6.484 6.484 372 2HG GLN 14 1HG GLN 14 -6.250 7.869 7.869 373 1HE2 GLN 14 2HE2 GLN 14 -8.447 4.781 4.781 374 2HE2 GLN 14 1HE2 GLN 14 -6.931 5.025 5.025 375 H GLN 15 H GLN 15 -6.133 7.141 7.141 376 HA GLN 15 HA GLN 15 -7.849 4.879 4.879 377 1HB GLN 15 2HB GLN 15 -7.119 6.621 6.621 378 2HB GLN 15 1HB GLN 15 -8.146 5.200 5.200 379 1HG GLN 15 2HG GLN 15 -9.653 6.102 6.102 380 2HG GLN 15 1HG GLN 15 -8.667 7.564 7.564 381 1HE2 GLN 15 2HE2 GLN 15 -10.966 8.792 8.792 382 2HE2 GLN 15 1HE2 GLN 15 -10.466 8.883 8.883 383 H ASP 16 H ASP 16 -4.840 5.453 5.453 384 HA ASP 16 HA ASP 16 -4.675 2.920 2.920 385 1HB ASP 16 2HB ASP 16 -3.232 5.158 5.158 386 2HB ASP 16 1HB ASP 16 -2.159 4.277 4.277 387 H ILE 17 H ILE 17 -3.285 4.136 4.136 388 HA ILE 17 HA ILE 17 -1.910 1.807 1.807 389 HB ILE 17 HB ILE 17 -3.016 4.174 4.174 390 1HG1 ILE 17 2HG1 ILE 17 -0.411 3.955 3.955 391 2HG1 ILE 17 1HG1 ILE 17 -0.391 3.081 3.081 392 1HG2 ILE 17 2HG2 ILE 17 -2.021 1.608 1.608 393 2HG2 ILE 17 1HG2 ILE 17 -1.787 3.157 3.157 394 3HG2 ILE 17 3HG2 ILE 17 -3.418 2.585 2.585 395 1HD1 ILE 17 3HD1 ILE 17 -1.714 5.783 5.783 396 2HD1 ILE 17 2HD1 ILE 17 0.001 5.622 5.622 397 3HD1 ILE 17 1HD1 ILE 17 -1.208 4.954 4.954 398 H ASP 18 H ASP 18 -4.891 2.936 2.936 399 HA ASP 18 HA ASP 18 -5.601 0.666 0.666 400 1HB ASP 18 2HB ASP 18 -7.134 2.953 2.953 401 2HB ASP 18 1HB ASP 18 -8.068 1.540 1.540 402 H ASP 19 H ASP 19 -5.949 1.273 1.273 403 HA ASP 19 HA ASP 19 -7.728 -0.946 -0.946 404 1HB ASP 19 2HB ASP 19 -7.583 1.076 1.076 405 2HB ASP 19 1HB ASP 19 -5.989 0.520 0.520 406 H LEU 20 H LEU 20 -4.259 -0.360 -0.360 407 HA LEU 20 HA LEU 20 -3.583 -2.855 -2.855 408 1HB LEU 20 2HB LEU 20 -1.969 -0.845 -0.845 409 2HB LEU 20 1HB LEU 20 -1.269 -2.314 -2.314 410 HG LEU 20 HG LEU 20 -2.867 -0.413 -0.413 411 1HD1 LEU 20 3HD1 LEU 20 -1.043 0.880 0.880 412 2HD1 LEU 20 2HD1 LEU 20 0.118 -0.342 -0.342 413 3HD1 LEU 20 1HD1 LEU 20 -0.732 0.631 0.631 414 1HD2 LEU 20 3HD2 LEU 20 -0.903 -2.660 -2.660 415 2HD2 LEU 20 2HD2 LEU 20 -2.512 -2.454 -2.454 416 3HD2 LEU 20 1HD2 LEU 20 -1.172 -1.456 -1.456 417 H LYS 21 H LYS 21 -3.772 -1.686 -1.686 418 HA LYS 21 HA LYS 21 -2.672 -3.949 -3.949 419 1HB LYS 21 2HB LYS 21 -4.483 -1.726 -1.726 420 2HB LYS 21 1HB LYS 21 -4.291 -3.122 -3.122 421 1HG LYS 21 2HG LYS 21 -1.799 -1.971 -1.971 422 2HG LYS 21 1HG LYS 21 -2.620 -1.009 -1.009 423 1HD LYS 21 2HD LYS 21 -2.624 -2.964 -2.964 424 2HD LYS 21 1HD LYS 21 -1.768 -3.905 -3.905 425 1HE LYS 21 2HE LYS 21 -0.090 -3.095 -3.095 426 2HE LYS 21 1HE LYS 21 0.031 -2.099 -2.099 427 1HZ LYS 21 3HZ LYS 21 -1.719 -1.251 -1.251 428 2HZ LYS 21 2HZ LYS 21 -0.043 -0.986 -0.986 429 3HZ LYS 21 1HZ LYS 21 -0.929 -0.308 -0.308 430 H ARG 22 H ARG 22 -6.002 -3.144 -3.144 431 HA ARG 22 HA ARG 22 -7.255 -5.385 -5.385 432 1HB ARG 22 2HB ARG 22 -8.350 -3.279 -3.279 433 2HB ARG 22 1HB ARG 22 -8.201 -4.092 -4.092 434 1HG ARG 22 2HG ARG 22 -10.359 -4.694 -4.694 435 2HG ARG 22 1HG ARG 22 -9.351 -6.098 -6.098 436 1HD ARG 22 2HD ARG 22 -10.331 -5.859 -5.859 437 2HD ARG 22 1HD ARG 22 -8.967 -4.769 -4.769 438 HE ARG 22 HE ARG 22 -11.117 -3.309 -3.309 439 1HH1 ARG 22 1HH1 ARG 22 -10.212 -4.936 -4.936 440 2HH1 ARG 22 2HH1 ARG 22 -11.181 -3.906 -3.906 441 1HH2 ARG 22 1HH2 ARG 22 -12.367 -1.989 -1.989 442 2HH2 ARG 22 2HH2 ARG 22 -12.391 -2.250 -2.250 443 H GLN 23 H GLN 23 -5.639 -4.911 -4.911 444 HA GLN 23 HA GLN 23 -6.466 -7.435 -7.435 445 1HB GLN 23 2HB GLN 23 -4.621 -5.237 -5.237 446 2HB GLN 23 1HB GLN 23 -4.332 -6.829 -6.829 447 1HG GLN 23 2HG GLN 23 -7.158 -5.909 -5.909 448 2HG GLN 23 1HG GLN 23 -6.074 -5.054 -5.054 449 1HE2 GLN 23 2HE2 GLN 23 -6.176 -9.111 -9.111 450 2HE2 GLN 23 1HE2 GLN 23 -5.965 -8.515 -8.515 451 H ASN 24 H ASN 24 -3.370 -6.183 -6.183 452 HA ASN 24 HA ASN 24 -1.954 -8.613 -8.613 453 1HB ASN 24 2HB ASN 24 -1.554 -6.318 -6.318 454 2HB ASN 24 1HB ASN 24 -0.378 -7.586 -7.586 455 1HD2 ASN 24 2HD2 ASN 24 0.838 -5.192 -5.192 456 2HD2 ASN 24 1HD2 ASN 24 1.082 -5.835 -5.835 457 H ALA 25 H ALA 25 -4.122 -7.295 -7.295 458 HA ALA 25 HA ALA 25 -3.492 -9.070 -9.070 459 1HB ALA 25 2HB ALA 25 -4.805 -7.014 -7.014 460 2HB ALA 25 1HB ALA 25 -6.121 -7.696 -7.696 461 3HB ALA 25 3HB ALA 25 -5.676 -8.433 -8.433 462 H LEU 26 H LEU 26 -5.865 -9.215 -9.215 463 HA LEU 26 HA LEU 26 -7.075 -11.656 -11.656 464 1HB LEU 26 2HB LEU 26 -7.882 -9.867 -9.867 465 2HB LEU 26 1HB LEU 26 -6.945 -10.834 -10.834 466 HG LEU 26 HG LEU 26 -8.215 -12.859 -12.859 467 1HD1 LEU 26 1HD1 LEU 26 -9.184 -11.573 -11.573 468 2HD1 LEU 26 3HD1 LEU 26 -10.066 -10.568 -10.568 469 3HD1 LEU 26 2HD1 LEU 26 -10.443 -12.285 -12.285 470 1HD2 LEU 26 2HD2 LEU 26 -8.508 -11.664 -11.664 471 2HD2 LEU 26 1HD2 LEU 26 -9.802 -12.720 -12.720 472 3HD2 LEU 26 3HD2 LEU 26 -9.960 -10.970 -10.970 473 H LEU 27 H LEU 27 -4.556 -10.892 -10.892 474 HA LEU 27 HA LEU 27 -4.108 -13.538 -13.538 475 1HB LEU 27 2HB LEU 27 -2.492 -11.012 -11.012 476 2HB LEU 27 1HB LEU 27 -1.735 -12.538 -12.538 477 HG LEU 27 HG LEU 27 -3.915 -12.820 -12.820 478 1HD1 LEU 27 1HD1 LEU 27 -4.989 -10.770 -10.770 479 2HD1 LEU 27 3HD1 LEU 27 -3.655 -9.807 -9.807 480 3HD1 LEU 27 2HD1 LEU 27 -4.732 -10.661 -10.661 481 1HD2 LEU 27 3HD2 LEU 27 -1.462 -11.156 -11.156 482 2HD2 LEU 27 2HD2 LEU 27 -1.839 -12.784 -12.784 483 3HD2 LEU 27 1HD2 LEU 27 -2.678 -11.397 -11.397 484 H GLU 28 H GLU 28 -2.471 -11.581 -11.581 485 HA GLU 28 HA GLU 28 -0.571 -13.491 -13.491 486 1HB GLU 28 2HB GLU 28 -0.550 -11.087 -11.087 487 2HB GLU 28 1HB GLU 28 -1.913 -11.408 -11.408 488 1HG GLU 28 2HG GLU 28 -0.625 -12.527 -12.527 489 2HG GLU 28 1HG GLU 28 0.416 -13.226 -13.226 490 H GLN 29 H GLN 29 -3.863 -12.858 -12.858 491 HA GLN 29 HA GLN 29 -3.944 -14.665 -14.665 492 1HB GLN 29 2HB GLN 29 -5.721 -12.959 -12.959 493 2HB GLN 29 1HB GLN 29 -6.281 -14.159 -14.159 494 1HG GLN 29 2HG GLN 29 -6.334 -15.794 -15.794 495 2HG GLN 29 1HG GLN 29 -6.229 -14.352 -14.352 496 1HE2 GLN 29 2HE2 GLN 29 -9.495 -13.162 -13.162 497 2HE2 GLN 29 1HE2 GLN 29 -7.951 -12.604 -12.604 498 H GLN 30 H GLN 30 -4.283 -15.186 -15.186 499 HA GLN 30 HA GLN 30 -5.071 -17.968 -17.968 500 1HB GLN 30 2HB GLN 30 -4.349 -16.317 -16.317 501 2HB GLN 30 1HB GLN 30 -4.824 -18.014 -18.014 502 1HG GLN 30 2HG GLN 30 -6.966 -17.442 -17.442 503 2HG GLN 30 1HG GLN 30 -6.497 -15.743 -15.743 504 1HE2 GLN 30 2HE2 GLN 30 -7.530 -17.513 -17.513 505 2HE2 GLN 30 1HE2 GLN 30 -7.051 -18.489 -18.489 506 H VAL 31 H VAL 31 -2.196 -16.087 -16.087 507 HA VAL 31 HA VAL 31 -0.541 -18.293 -18.293 508 HB VAL 31 HB VAL 31 0.270 -15.584 -15.584 509 1HG1 VAL 31 3HG1 VAL 31 1.730 -17.866 -17.866 510 2HG1 VAL 31 2HG1 VAL 31 2.277 -16.218 -16.218 511 3HG1 VAL 31 1HG1 VAL 31 2.229 -16.835 -16.835 512 1HG2 VAL 31 3HG2 VAL 31 -1.179 -16.088 -16.088 513 2HG2 VAL 31 2HG2 VAL 31 -0.150 -14.681 -14.681 514 3HG2 VAL 31 1HG2 VAL 31 0.482 -16.089 -16.089 515 H ARG 32 H ARG 32 -1.359 -16.717 -16.717 516 HA ARG 32 HA ARG 32 0.677 -17.849 -17.849 517 1HB ARG 32 2HB ARG 32 -1.138 -15.968 -15.968 518 2HB ARG 32 1HB ARG 32 -2.026 -17.338 -17.338 519 1HG ARG 32 2HG ARG 32 0.847 -17.116 -17.116 520 2HG ARG 32 1HG ARG 32 -0.253 -15.932 -15.932 521 1HD ARG 32 2HD ARG 32 -1.439 -17.529 -17.529 522 2HD ARG 32 1HD ARG 32 -1.089 -18.800 -18.800 523 HE ARG 32 HE ARG 32 1.351 -18.261 -18.261 524 1HH1 ARG 32 1HH1 ARG 32 -1.791 -19.030 -19.030 525 2HH1 ARG 32 2HH1 ARG 32 -1.130 -19.807 -19.807 526 1HH2 ARG 32 1HH2 ARG 32 2.170 -19.282 -19.282 527 2HH2 ARG 32 2HH2 ARG 32 1.092 -19.949 -19.949 528 H ALA 33 H ALA 33 -2.544 -18.950 -18.950 529 HA ALA 33 HA ALA 33 -2.584 -21.237 -21.237 530 1HB ALA 33 2HB ALA 33 -4.166 -20.415 -20.415 531 2HB ALA 33 1HB ALA 33 -4.377 -22.007 -22.007 532 3HB ALA 33 3HB ALA 33 -4.705 -20.552 -20.552 533 H LEU 34 H LEU 34 -1.568 -20.645 -20.645 534 HA LEU 34 HA LEU 34 -1.013 -23.435 -23.435 535 1HB LEU 34 2HB LEU 34 -0.502 -20.875 -20.875 536 2HB LEU 34 1HB LEU 34 0.138 -22.424 -22.424 537 HG LEU 34 HG LEU 34 -2.750 -22.323 -22.323 538 1HD1 LEU 34 3HD1 LEU 34 -1.495 -20.907 -20.907 539 2HD1 LEU 34 2HD1 LEU 34 -3.079 -21.658 -21.658 540 3HD1 LEU 34 1HD1 LEU 34 -2.839 -20.393 -20.393 541 1HD2 LEU 34 1HD2 LEU 34 -1.166 -24.264 -24.264 542 2HD2 LEU 34 3HD2 LEU 34 -2.876 -24.158 -24.158 543 3HD2 LEU 34 2HD2 LEU 34 -1.649 -23.533 -23.533 544 1HN NH2 35 1HT LEU 34 0.835 -20.647 -20.647 545 2HN NH2 35 2HT LEU 34 2.310 -21.471 -21.471 Start of MODEL 14 1 1H ACE 2 1HA ACE 2 -1.884 27.746 27.746 2 2H ACE 2 2HA ACE 2 -0.181 28.200 28.200 3 3H ACE 2 3HA ACE 2 -0.917 27.396 27.396 4 H CYS 3 H CYS 3 1.125 26.892 26.892 5 HA CYS 3 HA CYS 3 0.242 24.358 24.358 6 1HB CYS 3 2HB CYS 3 2.788 25.935 25.935 7 2HB CYS 3 1HB CYS 3 2.789 24.238 24.238 8 H GLY 4 H GLY 4 2.520 25.399 25.399 9 1HA GLY 4 2HA GLY 4 3.391 24.281 24.281 10 2HA GLY 4 1HA GLY 4 2.131 23.071 23.071 11 H GLY 5 H GLY 5 3.918 21.617 21.617 12 1HA GLY 5 2HA GLY 5 5.917 21.082 21.082 13 2HA GLY 5 1HA GLY 5 5.925 20.420 20.420 14 H VAL 6 H VAL 6 3.646 20.467 20.467 15 HA VAL 6 HA VAL 6 2.485 17.963 17.963 16 HB VAL 6 HB VAL 6 1.431 19.660 19.660 17 1HG1 VAL 6 1HG1 VAL 6 3.741 20.058 20.058 18 2HG1 VAL 6 3HG1 VAL 6 3.202 18.756 18.756 19 3HG1 VAL 6 2HG1 VAL 6 2.245 20.230 20.230 20 1HG2 VAL 6 1HG2 VAL 6 1.783 16.807 16.807 21 2HG2 VAL 6 3HG2 VAL 6 0.304 17.725 17.725 22 3HG2 VAL 6 2HG2 VAL 6 1.124 17.825 17.825 23 H GLN 7 H GLN 7 5.340 18.877 18.877 24 HA GLN 7 HA GLN 7 5.787 16.522 16.522 25 1HB GLN 7 2HB GLN 7 7.632 18.614 18.614 26 2HB GLN 7 1HB GLN 7 8.267 17.203 17.203 27 1HG GLN 7 2HG GLN 7 6.761 17.761 17.761 28 2HG GLN 7 1HG GLN 7 6.329 19.256 19.256 29 1HE2 GLN 7 2HE2 GLN 7 9.105 20.859 20.859 30 2HE2 GLN 7 1HE2 GLN 7 7.455 20.913 20.913 31 H ALA 8 H ALA 8 6.709 17.400 17.400 32 HA ALA 8 HA ALA 8 8.194 15.041 15.041 33 1HB ALA 8 2HB ALA 8 6.905 17.160 17.160 34 2HB ALA 8 1HB ALA 8 7.531 15.695 15.695 35 3HB ALA 8 3HB ALA 8 8.612 16.746 16.746 36 H GLU 9 H GLU 9 4.827 15.976 15.976 37 HA GLU 9 HA GLU 9 4.072 13.561 13.561 38 1HB GLU 9 2HB GLU 9 2.473 15.681 15.681 39 2HB GLU 9 1HB GLU 9 1.726 14.291 14.291 40 1HG GLU 9 2HG GLU 9 2.888 14.940 14.940 41 2HG GLU 9 1HG GLU 9 3.465 16.397 16.397 42 H GLU 10 H GLU 10 4.051 14.629 14.629 43 HA GLU 10 HA GLU 10 2.658 12.351 12.351 44 1HB GLU 10 2HB GLU 10 3.213 14.734 14.734 45 2HB GLU 10 1HB GLU 10 4.578 13.830 13.830 46 1HG GLU 10 2HG GLU 10 3.103 12.203 12.203 47 2HG GLU 10 1HG GLU 10 1.700 12.908 12.908 48 H GLN 11 H GLN 11 6.020 13.136 13.136 49 HA GLN 11 HA GLN 11 7.240 11.065 11.065 50 1HB GLN 11 2HB GLN 11 8.035 12.793 12.793 51 2HB GLN 11 1HB GLN 11 8.981 11.331 11.331 52 1HG GLN 11 2HG GLN 11 9.110 12.064 12.064 53 2HG GLN 11 1HG GLN 11 8.507 13.628 13.628 54 1HE2 GLN 11 2HE2 GLN 11 12.221 12.435 12.435 55 2HE2 GLN 11 1HE2 GLN 11 11.051 11.253 11.253 56 H LYS 12 H LYS 12 5.710 11.137 11.137 57 HA LYS 12 HA LYS 12 6.625 8.486 8.486 58 1HB LYS 12 2HB LYS 12 4.517 10.262 10.262 59 2HB LYS 12 1HB LYS 12 5.144 8.768 8.768 60 1HG LYS 12 2HG LYS 12 7.067 10.928 10.928 61 2HG LYS 12 1HG LYS 12 6.187 11.080 11.080 62 1HD LYS 12 2HD LYS 12 6.973 8.548 8.548 63 2HD LYS 12 1HD LYS 12 8.256 9.079 9.079 64 1HE LYS 12 2HE LYS 12 9.190 9.624 9.624 65 2HE LYS 12 1HE LYS 12 8.378 11.138 11.138 66 1HZ LYS 12 3HZ LYS 12 6.418 10.248 10.248 67 2HZ LYS 12 2HZ LYS 12 7.416 8.987 8.987 68 3HZ LYS 12 1HZ LYS 12 7.775 10.598 10.598 69 H LEU 13 H LEU 13 3.786 9.966 9.966 70 HA LEU 13 HA LEU 13 2.099 7.655 7.655 71 1HB LEU 13 2HB LEU 13 1.948 10.251 10.251 72 2HB LEU 13 1HB LEU 13 0.838 8.943 8.943 73 HG LEU 13 HG LEU 13 1.207 9.668 9.668 74 1HD1 LEU 13 2HD1 LEU 13 -0.378 11.216 11.216 75 2HD1 LEU 13 1HD1 LEU 13 -0.773 11.257 11.257 76 3HD1 LEU 13 3HD1 LEU 13 0.796 11.840 11.840 77 1HD2 LEU 13 2HD2 LEU 13 -1.136 8.712 8.712 78 2HD2 LEU 13 1HD2 LEU 13 -0.132 7.700 7.700 79 3HD2 LEU 13 3HD2 LEU 13 -1.162 8.943 8.943 80 H ILE 14 H ILE 14 3.957 9.114 9.114 81 HA ILE 14 HA ILE 14 3.308 7.176 7.176 82 HB ILE 14 HB ILE 14 5.821 8.859 8.859 83 1HG1 ILE 14 2HG1 ILE 14 3.374 9.461 9.461 84 2HG1 ILE 14 1HG1 ILE 14 3.487 10.001 10.001 85 1HG2 ILE 14 1HG2 ILE 14 4.539 7.291 7.291 86 2HG2 ILE 14 3HG2 ILE 14 5.688 8.596 8.596 87 3HG2 ILE 14 2HG2 ILE 14 6.191 7.169 7.169 88 1HD1 ILE 14 2HD1 ILE 14 5.737 10.542 10.542 89 2HD1 ILE 14 1HD1 ILE 14 4.325 11.600 11.600 90 3HD1 ILE 14 3HD1 ILE 14 5.321 11.398 11.398 91 H SER 15 H SER 15 6.181 7.502 7.502 92 HA SER 15 HA SER 15 7.491 5.166 5.166 93 1HB SER 15 2HB SER 15 8.784 5.336 5.336 94 2HB SER 15 1HB SER 15 8.526 6.952 6.952 95 HG SER 15 HG SER 15 8.101 6.721 6.721 96 H GLU 16 H GLU 16 4.904 5.677 5.677 97 HA GLU 16 HA GLU 16 5.033 3.085 3.085 98 1HB GLU 16 2HB GLU 16 3.062 5.335 5.335 99 2HB GLU 16 1HB GLU 16 2.533 3.746 3.746 100 1HG GLU 16 2HG GLU 16 5.079 4.979 4.979 101 2HG GLU 16 1HG GLU 16 3.518 5.374 5.374 102 H GLU 17 H GLU 17 3.036 4.534 4.534 103 HA GLU 17 HA GLU 17 1.496 2.198 2.198 104 1HB GLU 17 2HB GLU 17 0.866 4.531 4.531 105 2HB GLU 17 1HB GLU 17 2.116 4.437 4.437 106 1HG GLU 17 2HG GLU 17 0.955 2.247 2.247 107 2HG GLU 17 1HG GLU 17 -0.406 2.800 2.800 108 H ASP 18 H ASP 18 4.520 3.473 3.473 109 HA ASP 18 HA ASP 18 4.817 1.707 1.707 110 1HB ASP 18 2HB ASP 18 6.203 3.803 3.803 111 2HB ASP 18 1HB ASP 18 7.128 2.749 2.749 112 H LEU 19 H LEU 19 5.609 1.416 1.416 113 HA LEU 19 HA LEU 19 7.122 -0.983 -0.983 114 1HB LEU 19 2HB LEU 19 6.811 0.708 0.708 115 2HB LEU 19 1HB LEU 19 5.483 -0.371 -0.371 116 HG LEU 19 HG LEU 19 8.144 -1.562 -1.562 117 1HD1 LEU 19 3HD1 LEU 19 7.409 -0.375 -0.375 118 2HD1 LEU 19 2HD1 LEU 19 8.834 -1.359 -1.359 119 3HD1 LEU 19 1HD1 LEU 19 8.666 0.228 0.228 120 1HD2 LEU 19 3HD2 LEU 19 5.685 -2.265 -2.265 121 2HD2 LEU 19 2HD2 LEU 19 6.583 -3.238 -3.238 122 3HD2 LEU 19 1HD2 LEU 19 7.215 -3.007 -3.007 123 H LEU 20 H LEU 20 3.691 -0.284 -0.284 124 HA LEU 20 HA LEU 20 2.899 -2.994 -2.994 125 1HB LEU 20 2HB LEU 20 1.503 -0.430 -0.430 126 2HB LEU 20 1HB LEU 20 0.628 -1.933 -1.933 127 HG LEU 20 HG LEU 20 2.078 -1.485 -1.485 128 1HD1 LEU 20 3HD1 LEU 20 -0.731 -0.602 -0.602 129 2HD1 LEU 20 2HD1 LEU 20 -0.110 -0.687 -0.687 130 3HD1 LEU 20 1HD1 LEU 20 0.604 0.440 0.440 131 1HD2 LEU 20 3HD2 LEU 20 1.199 -3.750 -3.750 132 2HD2 LEU 20 2HD2 LEU 20 0.524 -3.149 -3.149 133 3HD2 LEU 20 1HD2 LEU 20 -0.424 -3.058 -3.058 134 H ARG 21 H ARG 21 3.372 -1.009 -1.009 135 HA ARG 21 HA ARG 21 2.013 -2.606 -2.606 136 1HB ARG 21 2HB ARG 21 4.334 -0.696 -0.696 137 2HB ARG 21 1HB ARG 21 3.709 -1.566 -1.566 138 1HG ARG 21 2HG ARG 21 1.383 -0.682 -0.682 139 2HG ARG 21 1HG ARG 21 2.337 0.500 0.500 140 1HD ARG 21 2HD ARG 21 3.573 0.807 0.807 141 2HD ARG 21 1HD ARG 21 2.095 0.118 0.118 142 HE ARG 21 HE ARG 21 1.556 2.260 2.260 143 1HH1 ARG 21 1HH1 ARG 21 2.509 1.527 1.527 144 2HH1 ARG 21 2HH1 ARG 21 1.899 3.017 3.017 145 1HH2 ARG 21 1HH2 ARG 21 0.774 4.193 4.193 146 2HH2 ARG 21 2HH2 ARG 21 0.925 4.516 4.516 147 H LYS 22 H LYS 22 5.363 -2.664 -2.664 148 HA LYS 22 HA LYS 22 6.232 -4.759 -4.759 149 1HB LYS 22 2HB LYS 22 7.320 -3.795 -3.795 150 2HB LYS 22 1HB LYS 22 8.131 -4.964 -4.964 151 1HG LYS 22 2HG LYS 22 7.730 -3.080 -3.080 152 2HG LYS 22 1HG LYS 22 7.699 -2.034 -2.034 153 1HD LYS 22 2HD LYS 22 9.873 -3.490 -3.490 154 2HD LYS 22 1HD LYS 22 9.954 -3.606 -3.606 155 1HE LYS 22 2HE LYS 22 10.297 -1.337 -1.337 156 2HE LYS 22 1HE LYS 22 9.432 -0.920 -0.920 157 1HZ LYS 22 2HZ LYS 22 11.315 -1.996 -1.996 158 2HZ LYS 22 1HZ LYS 22 12.159 -2.051 -2.051 159 3HZ LYS 22 3HZ LYS 22 11.711 -0.556 -0.556 160 H ARG 23 H ARG 23 4.735 -4.654 -4.654 161 HA ARG 23 HA ARG 23 5.169 -7.389 -7.389 162 1HB ARG 23 2HB ARG 23 4.430 -5.377 -5.377 163 2HB ARG 23 1HB ARG 23 2.804 -5.840 -5.840 164 1HG ARG 23 2HG ARG 23 4.720 -7.920 -7.920 165 2HG ARG 23 1HG ARG 23 3.794 -6.927 -6.927 166 1HD ARG 23 2HD ARG 23 1.828 -7.657 -7.657 167 2HD ARG 23 1HD ARG 23 2.875 -9.068 -9.068 168 HE ARG 23 HE ARG 23 1.203 -8.379 -8.379 169 1HH1 ARG 23 1HH1 ARG 23 4.325 -9.754 -9.754 170 2HH1 ARG 23 2HH1 ARG 23 4.398 -10.698 -10.698 171 1HH2 ARG 23 1HH2 ARG 23 1.340 -9.622 -9.622 172 2HH2 ARG 23 2HH2 ARG 23 2.724 -10.623 -10.623 173 H ARG 24 H ARG 24 2.685 -5.650 -5.650 174 HA ARG 24 HA ARG 24 0.790 -7.782 -7.782 175 1HB ARG 24 2HB ARG 24 0.308 -5.335 -5.335 176 2HB ARG 24 1HB ARG 24 1.098 -5.555 -5.555 177 1HG ARG 24 2HG ARG 24 -0.496 -7.353 -7.353 178 2HG ARG 24 1HG ARG 24 -1.288 -7.138 -7.138 179 1HD ARG 24 2HD ARG 24 -2.142 -5.032 -5.032 180 2HD ARG 24 1HD ARG 24 -0.958 -4.797 -4.797 181 HE ARG 24 HE ARG 24 -3.499 -6.115 -6.115 182 1HH1 ARG 24 1HH1 ARG 24 -0.220 -6.049 -6.049 183 2HH1 ARG 24 2HH1 ARG 24 -0.659 -6.715 -6.715 184 1HH2 ARG 24 1HH2 ARG 24 -4.028 -6.982 -6.982 185 2HH2 ARG 24 2HH2 ARG 24 -2.795 -7.239 -7.239 186 H GLU 25 H GLU 25 3.392 -6.683 -6.683 187 HA GLU 25 HA GLU 25 2.868 -8.518 -8.518 188 1HB GLU 25 2HB GLU 25 4.439 -6.379 -6.379 189 2HB GLU 25 1HB GLU 25 5.655 -7.593 -7.593 190 1HG GLU 25 2HG GLU 25 5.037 -8.862 -8.862 191 2HG GLU 25 1HG GLU 25 3.873 -7.603 -7.603 192 H GLN 26 H GLN 26 4.797 -8.667 -8.667 193 HA GLN 26 HA GLN 26 6.166 -11.087 -11.087 194 1HB GLN 26 2HB GLN 26 6.679 -9.341 -9.341 195 2HB GLN 26 1HB GLN 26 5.491 -10.230 -10.230 196 1HG GLN 26 2HG GLN 26 7.393 -11.409 -11.409 197 2HG GLN 26 1HG GLN 26 6.909 -12.321 -12.321 198 1HE2 GLN 26 2HE2 GLN 26 10.486 -10.614 -10.614 199 2HE2 GLN 26 1HE2 GLN 26 9.592 -10.964 -10.964 200 H LEU 27 H LEU 27 3.094 -10.329 -10.329 201 HA LEU 27 HA LEU 27 2.518 -12.914 -12.914 202 1HB LEU 27 2HB LEU 27 0.772 -10.580 -10.580 203 2HB LEU 27 1HB LEU 27 0.095 -12.094 -12.094 204 HG LEU 27 HG LEU 27 2.222 -10.505 -10.505 205 1HD1 LEU 27 2HD1 LEU 27 -0.013 -9.320 -9.320 206 2HD1 LEU 27 1HD1 LEU 27 -0.732 -10.650 -10.650 207 3HD1 LEU 27 3HD1 LEU 27 0.486 -9.621 -9.621 208 1HD2 LEU 27 3HD2 LEU 27 0.697 -13.029 -13.029 209 2HD2 LEU 27 2HD2 LEU 27 2.354 -12.619 -12.619 210 3HD2 LEU 27 1HD2 LEU 27 1.008 -11.995 -11.995 211 H LYS 28 H LYS 28 1.746 -11.320 -11.320 212 HA LYS 28 HA LYS 28 0.217 -13.448 -13.448 213 1HB LYS 28 2HB LYS 28 0.239 -11.089 -11.089 214 2HB LYS 28 1HB LYS 28 1.839 -11.411 -11.411 215 1HG LYS 28 2HG LYS 28 0.633 -12.039 -12.039 216 2HG LYS 28 1HG LYS 28 0.496 -13.561 -13.561 217 1HD LYS 28 2HD LYS 28 -1.509 -11.491 -11.491 218 2HD LYS 28 1HD LYS 28 -1.650 -12.166 -12.166 219 1HE LYS 28 2HE LYS 28 -2.248 -14.232 -14.232 220 2HE LYS 28 1HE LYS 28 -1.179 -14.137 -14.137 221 1HZ LYS 28 2HZ LYS 28 -2.794 -12.431 -12.431 222 2HZ LYS 28 1HZ LYS 28 -3.864 -12.939 -12.939 223 3HZ LYS 28 3HZ LYS 28 -3.345 -14.038 -14.038 224 H HIS 29 H HIS 29 3.649 -12.705 -12.705 225 HA HIS 29 HA HIS 29 4.500 -14.561 -14.561 226 1HB HIS 29 2HB HIS 29 5.878 -13.330 -13.330 227 2HB HIS 29 1HB HIS 29 6.697 -14.473 -14.473 228 HD1 HIS 29 HD1 HIS 29 5.607 -13.594 -13.594 229 HD2 HIS 29 HD2 HIS 29 6.907 -10.903 -10.903 230 HE1 HIS 29 HE1 HIS 29 6.199 -11.453 -11.453 231 H LYS 30 H LYS 30 3.727 -14.881 -14.881 232 HA LYS 30 HA LYS 30 4.768 -17.571 -17.571 233 1HB LYS 30 2HB LYS 30 4.524 -15.867 -15.867 234 2HB LYS 30 1HB LYS 30 2.813 -16.298 -16.298 235 1HG LYS 30 2HG LYS 30 3.241 -18.526 -18.526 236 2HG LYS 30 1HG LYS 30 4.927 -18.441 -18.441 237 1HD LYS 30 2HD LYS 30 5.067 -16.566 -16.566 238 2HD LYS 30 1HD LYS 30 3.654 -17.402 -17.402 239 1HE LYS 30 2HE LYS 30 5.490 -18.474 -18.474 240 2HE LYS 30 1HE LYS 30 5.042 -19.562 -19.562 241 1HZ LYS 30 3HZ LYS 30 6.750 -18.435 -18.435 242 2HZ LYS 30 2HZ LYS 30 7.246 -17.574 -17.574 243 3HZ LYS 30 1HZ LYS 30 7.390 -19.268 -19.268 244 H LEU 31 H LEU 31 1.628 -16.033 -16.033 245 HA LEU 31 HA LEU 31 0.060 -18.396 -18.396 246 1HB LEU 31 2HB LEU 31 -0.584 -15.795 -15.795 247 2HB LEU 31 1HB LEU 31 -0.867 -16.220 -16.220 248 HG LEU 31 HG LEU 31 -2.014 -17.768 -17.768 249 1HD1 LEU 31 2HD1 LEU 31 -2.754 -15.241 -15.241 250 2HD1 LEU 31 1HD1 LEU 31 -3.732 -16.099 -16.099 251 3HD1 LEU 31 3HD1 LEU 31 -3.907 -16.467 -16.467 252 1HD2 LEU 31 3HD2 LEU 31 -2.189 -17.920 -17.920 253 2HD2 LEU 31 2HD2 LEU 31 -2.066 -19.226 -19.226 254 3HD2 LEU 31 1HD2 LEU 31 -3.597 -18.381 -18.381 255 H GLU 32 H GLU 32 1.424 -16.676 -16.676 256 HA GLU 32 HA GLU 32 0.379 -18.473 -18.473 257 1HB GLU 32 2HB GLU 32 2.011 -17.405 -17.405 258 2HB GLU 32 1HB GLU 32 1.058 -16.223 -16.223 259 1HG GLU 32 2HG GLU 32 3.058 -15.294 -15.294 260 2HG GLU 32 1HG GLU 32 3.198 -16.619 -16.619 261 H GLN 33 H GLN 33 3.286 -18.399 -18.399 262 HA GLN 33 HA GLN 33 4.813 -20.283 -20.283 263 1HB GLN 33 2HB GLN 33 4.855 -19.228 -19.228 264 2HB GLN 33 1HB GLN 33 5.771 -20.693 -20.693 265 1HG GLN 33 2HG GLN 33 6.016 -18.306 -18.306 266 2HG GLN 33 1HG GLN 33 6.930 -18.363 -18.363 267 1HE2 GLN 33 2HE2 GLN 33 9.263 -20.709 -20.709 268 2HE2 GLN 33 1HE2 GLN 33 8.777 -19.713 -19.713 269 H LEU 34 H LEU 34 3.302 -20.863 -20.863 270 HA LEU 34 HA LEU 34 2.418 -23.510 -23.510 271 1HB LEU 34 2HB LEU 34 3.789 -22.935 -22.935 272 2HB LEU 34 1HB LEU 34 3.057 -24.477 -24.477 273 HG LEU 34 HG LEU 34 5.097 -23.220 -23.220 274 1HD1 LEU 34 3HD1 LEU 34 5.548 -24.476 -24.476 275 2HD1 LEU 34 2HD1 LEU 34 6.646 -24.923 -24.923 276 3HD1 LEU 34 1HD1 LEU 34 6.485 -23.231 -23.231 277 1HD2 LEU 34 1HD2 LEU 34 3.834 -25.881 -25.881 278 2HD2 LEU 34 3HD2 LEU 34 4.287 -25.104 -25.104 279 3HD2 LEU 34 2HD2 LEU 34 5.520 -25.878 -25.878 280 1HN NH2 35 1HT LEU 34 0.840 -21.045 -21.045 281 2HN NH2 35 2HT LEU 34 -0.302 -21.383 -21.383 282 1H ACE 2 1HA ACE 2 -1.891 27.829 27.829 283 2H ACE 2 2HA ACE 2 -0.487 28.177 28.177 284 3H ACE 2 3HA ACE 2 -0.311 28.073 28.073 285 H CYS 3 H CYS 3 -0.791 25.954 25.954 286 HA CYS 3 HA CYS 3 0.570 23.849 23.849 287 1HB CYS 3 2HB CYS 3 -0.818 24.082 24.082 288 2HB CYS 3 1HB CYS 3 -0.336 22.500 22.500 289 H GLY 4 H GLY 4 -2.796 24.600 24.600 290 1HA GLY 4 2HA GLY 4 -4.522 23.915 23.915 291 2HA GLY 4 1HA GLY 4 -3.606 22.439 22.439 292 H GLY 5 H GLY 5 -4.009 20.677 20.677 293 1HA GLY 5 2HA GLY 5 -5.823 21.004 21.004 294 2HA GLY 5 1HA GLY 5 -5.984 19.683 19.683 295 H MET 6 H MET 6 -4.279 20.898 20.898 296 HA MET 6 HA MET 6 -2.142 18.995 18.995 297 1HB MET 6 2HB MET 6 -2.258 21.211 21.211 298 2HB MET 6 1HB MET 6 -3.272 20.351 20.351 299 1HG MET 6 2HG MET 6 -1.474 18.644 18.644 300 2HG MET 6 1HG MET 6 -0.453 19.596 19.596 301 1HE MET 6 2HE MET 6 -2.195 19.103 19.103 302 2HE MET 6 1HE MET 6 -1.767 20.435 20.435 303 3HE MET 6 3HE MET 6 -2.970 20.671 20.671 304 H ARG 7 H ARG 7 -4.963 19.279 19.279 305 HA ARG 7 HA ARG 7 -4.722 16.701 16.701 306 1HB ARG 7 2HB ARG 7 -7.139 17.013 17.013 307 2HB ARG 7 1HB ARG 7 -6.068 18.323 18.323 308 1HG ARG 7 2HG ARG 7 -6.933 19.808 19.808 309 2HG ARG 7 1HG ARG 7 -7.428 18.524 18.524 310 1HD ARG 7 2HD ARG 7 -8.743 18.574 18.574 311 2HD ARG 7 1HD ARG 7 -9.182 19.857 19.857 312 HE ARG 7 HE ARG 7 -9.264 17.235 17.235 313 1HH1 ARG 7 1HH1 ARG 7 -11.039 19.557 19.557 314 2HH1 ARG 7 2HH1 ARG 7 -12.583 18.922 18.922 315 1HH2 ARG 7 1HH2 ARG 7 -11.298 16.441 16.441 316 2HH2 ARG 7 2HH2 ARG 7 -12.731 17.176 17.176 317 H ARG 8 H ARG 8 -6.206 17.837 17.837 318 HA ARG 8 HA ARG 8 -7.842 15.574 15.574 319 1HB ARG 8 2HB ARG 8 -7.465 18.014 18.014 320 2HB ARG 8 1HB ARG 8 -6.715 16.913 16.913 321 1HG ARG 8 2HG ARG 8 -9.482 16.488 16.488 322 2HG ARG 8 1HG ARG 8 -9.184 17.294 17.294 323 1HD ARG 8 2HD ARG 8 -8.092 14.544 14.544 324 2HD ARG 8 1HD ARG 8 -9.699 14.775 14.775 325 HE ARG 8 HE ARG 8 -7.648 16.174 16.174 326 1HH1 ARG 8 1HH1 ARG 8 -9.245 13.091 13.091 327 2HH1 ARG 8 2HH1 ARG 8 -8.876 12.542 12.542 328 1HH2 ARG 8 1HH2 ARG 8 -7.189 15.418 15.418 329 2HH2 ARG 8 2HH2 ARG 8 -7.723 13.846 13.846 330 H LYS 9 H LYS 9 -4.601 16.474 16.474 331 HA LYS 9 HA LYS 9 -4.131 14.102 14.102 332 1HB LYS 9 2HB LYS 9 -2.264 16.129 16.129 333 2HB LYS 9 1HB LYS 9 -1.682 14.750 14.750 334 1HG LYS 9 2HG LYS 9 -3.860 16.373 16.373 335 2HG LYS 9 1HG LYS 9 -2.262 17.118 17.118 336 1HD LYS 9 2HD LYS 9 -1.549 14.674 14.674 337 2HD LYS 9 1HD LYS 9 -3.176 14.758 14.758 338 1HE LYS 9 2HE LYS 9 -2.005 15.793 15.793 339 2HE LYS 9 1HE LYS 9 -2.364 17.200 17.200 340 1HZ LYS 9 1HZ LYS 9 -0.162 16.580 16.580 341 2HZ LYS 9 3HZ LYS 9 0.160 15.707 15.707 342 3HZ LYS 9 2HZ LYS 9 -0.108 17.383 17.383 343 H ASN 10 H ASN 10 -3.571 14.983 14.983 344 HA ASN 10 HA ASN 10 -2.047 12.664 12.664 345 1HB ASN 10 2HB ASN 10 -3.737 14.343 14.343 346 2HB ASN 10 1HB ASN 10 -2.365 13.323 13.323 347 1HD2 ASN 10 2HD2 ASN 10 -0.172 15.708 15.708 348 2HD2 ASN 10 1HD2 ASN 10 -0.611 14.088 14.088 349 H ASP 11 H ASP 11 -5.475 13.462 13.462 350 HA ASP 11 HA ASP 11 -6.415 11.236 11.236 351 1HB ASP 11 2HB ASP 11 -7.734 13.308 13.308 352 2HB ASP 11 1HB ASP 11 -7.905 12.550 12.550 353 H THR 12 H THR 12 -5.880 11.726 11.726 354 HA THR 12 HA THR 12 -6.864 9.228 9.228 355 HB THR 12 HB THR 12 -5.135 9.681 9.681 356 HG1 THR 12 HG1 THR 12 -3.870 11.219 11.219 357 1HG2 THR 12 1HG2 THR 12 -7.609 11.221 11.221 358 2HG2 THR 12 3HG2 THR 12 -6.726 11.629 11.629 359 3HG2 THR 12 2HG2 THR 12 -7.387 10.007 10.007 360 H HIS 13 H HIS 13 -3.768 10.232 10.232 361 HA HIS 13 HA HIS 13 -2.272 7.934 7.934 362 1HB HIS 13 2HB HIS 13 -1.961 10.133 10.133 363 2HB HIS 13 1HB HIS 13 -0.975 8.685 8.685 364 HD1 HIS 13 HD1 HIS 13 -0.192 7.926 7.926 365 HD2 HIS 13 HD2 HIS 13 -0.380 11.918 11.918 366 HE1 HIS 13 HE1 HIS 13 1.282 9.219 9.219 367 H GLN 14 H GLN 14 -4.228 8.754 8.754 368 HA GLN 14 HA GLN 14 -3.598 6.436 6.436 369 1HB GLN 14 2HB GLN 14 -4.854 8.709 8.709 370 2HB GLN 14 1HB GLN 14 -6.273 7.711 7.711 371 1HG GLN 14 2HG GLN 14 -5.237 5.957 5.957 372 2HG GLN 14 1HG GLN 14 -4.075 7.192 7.192 373 1HE2 GLN 14 2HE2 GLN 14 -6.399 8.141 8.141 374 2HE2 GLN 14 1HE2 GLN 14 -4.853 7.523 7.523 375 H GLN 15 H GLN 15 -6.069 7.178 7.178 376 HA GLN 15 HA GLN 15 -7.694 4.900 4.900 377 1HB GLN 15 2HB GLN 15 -7.932 7.079 7.079 378 2HB GLN 15 1HB GLN 15 -7.324 5.953 5.953 379 1HG GLN 15 2HG GLN 15 -9.207 4.642 4.642 380 2HG GLN 15 1HG GLN 15 -9.479 4.942 4.942 381 1HE2 GLN 15 2HE2 GLN 15 -11.350 7.949 7.949 382 2HE2 GLN 15 1HE2 GLN 15 -10.363 7.160 7.160 383 H ASP 16 H ASP 16 -4.928 5.482 5.482 384 HA ASP 16 HA ASP 16 -4.944 2.966 2.966 385 1HB ASP 16 2HB ASP 16 -3.522 5.190 5.190 386 2HB ASP 16 1HB ASP 16 -2.332 4.297 4.297 387 H ILE 17 H ILE 17 -3.435 4.109 4.109 388 HA ILE 17 HA ILE 17 -1.872 1.824 1.824 389 HB ILE 17 HB ILE 17 -3.012 4.060 4.060 390 1HG1 ILE 17 2HG1 ILE 17 -0.168 3.116 3.116 391 2HG1 ILE 17 1HG1 ILE 17 -0.966 4.302 4.302 392 1HG2 ILE 17 2HG2 ILE 17 -1.846 1.481 1.481 393 2HG2 ILE 17 1HG2 ILE 17 -1.441 2.978 2.978 394 3HG2 ILE 17 3HG2 ILE 17 -3.126 2.474 2.474 395 1HD1 ILE 17 2HD1 ILE 17 -0.977 4.715 4.715 396 2HD1 ILE 17 1HD1 ILE 17 0.478 5.108 5.108 397 3HD1 ILE 17 3HD1 ILE 17 -1.045 5.913 5.913 398 H ASP 18 H ASP 18 -4.735 2.774 2.774 399 HA ASP 18 HA ASP 18 -5.298 0.417 0.417 400 1HB ASP 18 2HB ASP 18 -6.910 2.767 2.767 401 2HB ASP 18 1HB ASP 18 -7.837 1.310 1.310 402 H ASP 19 H ASP 19 -5.961 1.237 1.237 403 HA ASP 19 HA ASP 19 -7.757 -0.942 -0.942 404 1HB ASP 19 2HB ASP 19 -7.585 1.166 1.166 405 2HB ASP 19 1HB ASP 19 -6.064 0.536 0.536 406 H LEU 20 H LEU 20 -4.288 -0.387 -0.387 407 HA LEU 20 HA LEU 20 -3.681 -2.801 -2.801 408 1HB LEU 20 2HB LEU 20 -2.042 -0.925 -0.925 409 2HB LEU 20 1HB LEU 20 -1.352 -2.390 -2.390 410 HG LEU 20 HG LEU 20 -2.855 -0.386 -0.386 411 1HD1 LEU 20 2HD1 LEU 20 -0.756 0.492 0.492 412 2HD1 LEU 20 1HD1 LEU 20 0.145 -0.455 -0.455 413 3HD1 LEU 20 3HD1 LEU 20 -0.915 0.849 0.849 414 1HD2 LEU 20 3HD2 LEU 20 -0.938 -2.671 -2.671 415 2HD2 LEU 20 2HD2 LEU 20 -2.569 -2.459 -2.459 416 3HD2 LEU 20 1HD2 LEU 20 -1.254 -1.449 -1.449 417 H LYS 21 H LYS 21 -3.868 -1.934 -1.934 418 HA LYS 21 HA LYS 21 -2.836 -4.367 -4.367 419 1HB LYS 21 2HB LYS 21 -4.479 -2.125 -2.125 420 2HB LYS 21 1HB LYS 21 -4.302 -3.614 -3.614 421 1HG LYS 21 2HG LYS 21 -1.993 -3.357 -3.357 422 2HG LYS 21 1HG LYS 21 -1.868 -2.313 -2.313 423 1HD LYS 21 2HD LYS 21 -2.476 -0.429 -0.429 424 2HD LYS 21 1HD LYS 21 -3.547 -1.316 -1.316 425 1HE LYS 21 2HE LYS 21 -0.580 -1.761 -1.761 426 2HE LYS 21 1HE LYS 21 -1.293 -0.351 -0.351 427 1HZ LYS 21 1HZ LYS 21 -2.879 -1.934 -1.934 428 2HZ LYS 21 3HZ LYS 21 -1.922 -3.205 -3.205 429 3HZ LYS 21 2HZ LYS 21 -1.264 -2.083 -2.083 430 H ARG 22 H ARG 22 -6.021 -3.344 -3.344 431 HA ARG 22 HA ARG 22 -7.548 -5.418 -5.418 432 1HB ARG 22 2HB ARG 22 -8.447 -3.324 -3.324 433 2HB ARG 22 1HB ARG 22 -8.116 -4.095 -4.095 434 1HG ARG 22 2HG ARG 22 -9.621 -5.910 -5.910 435 2HG ARG 22 1HG ARG 22 -9.814 -5.368 -5.368 436 1HD ARG 22 2HD ARG 22 -10.979 -3.387 -3.387 437 2HD ARG 22 1HD ARG 22 -10.578 -3.671 -3.671 438 HE ARG 22 HE ARG 22 -12.367 -5.141 -5.141 439 1HH1 ARG 22 1HH1 ARG 22 -11.556 -4.566 -4.566 440 2HH1 ARG 22 2HH1 ARG 22 -12.934 -5.424 -5.424 441 1HH2 ARG 22 1HH2 ARG 22 -14.150 -6.250 -6.250 442 2HH2 ARG 22 2HH2 ARG 22 -14.391 -6.369 -6.369 443 H GLN 23 H GLN 23 -6.134 -5.124 -5.124 444 HA GLN 23 HA GLN 23 -6.893 -7.730 -7.730 445 1HB GLN 23 2HB GLN 23 -5.059 -5.607 -5.607 446 2HB GLN 23 1HB GLN 23 -4.811 -7.246 -7.246 447 1HG GLN 23 2HG GLN 23 -7.583 -6.086 -6.086 448 2HG GLN 23 1HG GLN 23 -6.482 -5.660 -5.660 449 1HE2 GLN 23 1HE2 GLN 23 -5.179 -7.918 -7.918 450 2HE2 GLN 23 2HE2 GLN 23 -6.246 -9.183 -9.183 451 H ASN 24 H ASN 24 -3.893 -6.399 -6.399 452 HA ASN 24 HA ASN 24 -2.380 -8.793 -8.793 453 1HB ASN 24 2HB ASN 24 -2.089 -6.482 -6.482 454 2HB ASN 24 1HB ASN 24 -0.871 -7.714 -7.714 455 1HD2 ASN 24 2HD2 ASN 24 0.310 -5.254 -5.254 456 2HD2 ASN 24 1HD2 ASN 24 0.529 -5.869 -5.869 457 H ALA 25 H ALA 25 -4.615 -7.500 -7.500 458 HA ALA 25 HA ALA 25 -4.000 -9.220 -9.220 459 1HB ALA 25 3HB ALA 25 -6.390 -7.605 -7.605 460 2HB ALA 25 2HB ALA 25 -6.563 -8.803 -8.803 461 3HB ALA 25 1HB ALA 25 -5.392 -7.496 -7.496 462 H LEU 26 H LEU 26 -6.606 -9.465 -9.465 463 HA LEU 26 HA LEU 26 -7.490 -12.032 -12.032 464 1HB LEU 26 2HB LEU 26 -7.830 -10.319 -10.319 465 2HB LEU 26 1HB LEU 26 -8.247 -12.027 -12.027 466 HG LEU 26 HG LEU 26 -9.491 -11.554 -11.554 467 1HD1 LEU 26 2HD1 LEU 26 -9.098 -8.851 -8.851 468 2HD1 LEU 26 1HD1 LEU 26 -10.544 -9.185 -9.185 469 3HD1 LEU 26 3HD1 LEU 26 -8.949 -9.308 -9.308 470 1HD2 LEU 26 3HD2 LEU 26 -10.429 -10.835 -10.835 471 2HD2 LEU 26 2HD2 LEU 26 -10.700 -12.340 -12.340 472 3HD2 LEU 26 1HD2 LEU 26 -11.521 -10.864 -10.864 473 H LEU 27 H LEU 27 -4.942 -10.950 -10.950 474 HA LEU 27 HA LEU 27 -4.455 -13.362 -13.362 475 1HB LEU 27 2HB LEU 27 -2.750 -10.981 -10.981 476 2HB LEU 27 1HB LEU 27 -2.045 -12.392 -12.392 477 HG LEU 27 HG LEU 27 -4.567 -11.151 -11.151 478 1HD1 LEU 27 2HD1 LEU 27 -1.714 -10.231 -10.231 479 2HD1 LEU 27 1HD1 LEU 27 -2.967 -9.921 -9.921 480 3HD1 LEU 27 3HD1 LEU 27 -3.124 -9.261 -9.261 481 1HD2 LEU 27 2HD2 LEU 27 -3.678 -13.405 -13.405 482 2HD2 LEU 27 1HD2 LEU 27 -3.854 -12.211 -12.211 483 3HD2 LEU 27 3HD2 LEU 27 -2.260 -12.557 -12.557 484 H GLU 28 H GLU 28 -2.579 -12.002 -12.002 485 HA GLU 28 HA GLU 28 -1.092 -14.317 -14.317 486 1HB GLU 28 2HB GLU 28 -0.596 -12.029 -12.029 487 2HB GLU 28 1HB GLU 28 -1.954 -12.211 -12.211 488 1HG GLU 28 2HG GLU 28 -0.339 -13.036 -13.036 489 2HG GLU 28 1HG GLU 28 -0.646 -14.527 -14.527 490 H GLN 29 H GLN 29 -4.159 -13.167 -13.167 491 HA GLN 29 HA GLN 29 -4.549 -15.116 -15.116 492 1HB GLN 29 2HB GLN 29 -5.970 -13.020 -13.020 493 2HB GLN 29 1HB GLN 29 -6.829 -14.081 -14.081 494 1HG GLN 29 2HG GLN 29 -7.278 -15.658 -15.658 495 2HG GLN 29 1HG GLN 29 -6.452 -14.568 -14.568 496 1HE2 GLN 29 2HE2 GLN 29 -10.307 -13.939 -13.939 497 2HE2 GLN 29 1HE2 GLN 29 -9.503 -15.407 -15.407 498 H GLN 30 H GLN 30 -5.010 -15.266 -15.266 499 HA GLN 30 HA GLN 30 -6.325 -17.866 -17.866 500 1HB GLN 30 2HB GLN 30 -6.779 -16.020 -16.020 501 2HB GLN 30 1HB GLN 30 -5.279 -16.568 -16.568 502 1HG GLN 30 2HG GLN 30 -6.847 -17.912 -17.912 503 2HG GLN 30 1HG GLN 30 -6.359 -18.954 -18.954 504 1HE2 GLN 30 2HE2 GLN 30 -9.966 -17.009 -17.009 505 2HE2 GLN 30 1HE2 GLN 30 -8.681 -16.202 -16.202 506 H VAL 31 H VAL 31 -3.190 -16.475 -16.475 507 HA VAL 31 HA VAL 31 -1.997 -18.845 -18.845 508 HB VAL 31 HB VAL 31 -0.648 -16.484 -16.484 509 1HG1 VAL 31 3HG1 VAL 31 0.711 -18.590 -18.590 510 2HG1 VAL 31 2HG1 VAL 31 0.420 -18.408 -18.408 511 3HG1 VAL 31 1HG1 VAL 31 1.322 -17.172 -17.172 512 1HG2 VAL 31 1HG2 VAL 31 -2.255 -16.438 -16.438 513 2HG2 VAL 31 3HG2 VAL 31 -1.002 -15.262 -15.262 514 3HG2 VAL 31 2HG2 VAL 31 -0.633 -16.624 -16.624 515 H ARG 32 H ARG 32 -2.408 -17.504 -17.504 516 HA ARG 32 HA ARG 32 -0.563 -19.122 -19.122 517 1HB ARG 32 2HB ARG 32 -2.060 -17.078 -17.078 518 2HB ARG 32 1HB ARG 32 -3.151 -18.368 -18.368 519 1HG ARG 32 2HG ARG 32 -0.232 -18.514 -18.514 520 2HG ARG 32 1HG ARG 32 -1.322 -17.518 -17.518 521 1HD ARG 32 2HD ARG 32 -2.821 -19.721 -19.721 522 2HD ARG 32 1HD ARG 32 -1.253 -20.486 -20.486 523 HE ARG 32 HE ARG 32 -2.234 -19.286 -19.286 524 1HH1 ARG 32 1HH1 ARG 32 0.628 -20.114 -20.114 525 2HH1 ARG 32 2HH1 ARG 32 1.644 -20.182 -20.182 526 1HH2 ARG 32 1HH2 ARG 32 -0.873 -19.388 -19.388 527 2HH2 ARG 32 2HH2 ARG 32 0.804 -19.775 -19.775 528 H ALA 33 H ALA 33 -3.836 -19.693 -19.693 529 HA ALA 33 HA ALA 33 -4.362 -22.040 -22.040 530 1HB ALA 33 2HB ALA 33 -5.451 -21.060 -21.060 531 2HB ALA 33 1HB ALA 33 -6.039 -22.510 -22.510 532 3HB ALA 33 3HB ALA 33 -6.210 -20.937 -20.937 533 H LEU 34 H LEU 34 -2.840 -21.468 -21.468 534 HA LEU 34 HA LEU 34 -2.473 -24.324 -24.324 535 1HB LEU 34 2HB LEU 34 -2.072 -21.829 -21.829 536 2HB LEU 34 1HB LEU 34 -1.022 -23.189 -23.189 537 HG LEU 34 HG LEU 34 -3.070 -23.208 -23.208 538 1HD1 LEU 34 1HD1 LEU 34 -1.901 -25.331 -25.331 539 2HD1 LEU 34 3HD1 LEU 34 -3.467 -25.488 -25.488 540 3HD1 LEU 34 2HD1 LEU 34 -3.366 -25.494 -25.494 541 1HD2 LEU 34 3HD2 LEU 34 -4.412 -22.174 -22.174 542 2HD2 LEU 34 2HD2 LEU 34 -5.230 -23.231 -23.231 543 3HD2 LEU 34 1HD2 LEU 34 -4.699 -23.866 -23.866 544 1HN NH2 35 1HT LEU 34 -0.025 -24.793 -24.793 545 2HN NH2 35 2HT LEU 34 1.179 -24.324 -24.324 Start of MODEL 15 1 1H ACE 2 1HA ACE 2 -0.037 27.148 27.148 2 2H ACE 2 2HA ACE 2 -1.168 26.177 26.177 3 3H ACE 2 3HA ACE 2 -1.406 26.372 26.372 4 H CYS 3 H CYS 3 -0.036 25.264 25.264 5 HA CYS 3 HA CYS 3 0.739 22.668 22.668 6 1HB CYS 3 2HB CYS 3 1.829 22.546 22.546 7 2HB CYS 3 1HB CYS 3 0.158 23.106 23.106 8 H GLY 4 H GLY 4 2.666 21.780 21.780 9 1HA GLY 4 2HA GLY 4 5.138 23.298 23.298 10 2HA GLY 4 1HA GLY 4 4.560 23.021 23.021 11 H GLY 5 H GLY 5 4.517 20.966 20.966 12 1HA GLY 5 2HA GLY 5 6.560 19.269 19.269 13 2HA GLY 5 1HA GLY 5 5.526 18.720 18.720 14 H VAL 6 H VAL 6 4.758 19.907 19.907 15 HA VAL 6 HA VAL 6 2.950 17.643 17.643 16 HB VAL 6 HB VAL 6 3.538 19.931 19.931 17 1HG1 VAL 6 1HG1 VAL 6 2.438 17.861 17.861 18 2HG1 VAL 6 3HG1 VAL 6 1.127 18.108 18.108 19 3HG1 VAL 6 2HG1 VAL 6 1.432 19.305 19.305 20 1HG2 VAL 6 1HG2 VAL 6 1.388 19.645 19.645 21 2HG2 VAL 6 3HG2 VAL 6 2.730 20.790 20.790 22 3HG2 VAL 6 2HG2 VAL 6 1.471 20.944 20.944 23 H GLN 7 H GLN 7 5.983 18.916 18.916 24 HA GLN 7 HA GLN 7 6.259 17.236 17.236 25 1HB GLN 7 2HB GLN 7 7.699 19.294 19.294 26 2HB GLN 7 1HB GLN 7 8.678 18.003 18.003 27 1HG GLN 7 2HG GLN 7 9.656 18.125 18.125 28 2HG GLN 7 1HG GLN 7 8.379 16.959 16.959 29 1HE2 GLN 7 2HE2 GLN 7 8.270 20.635 20.635 30 2HE2 GLN 7 1HE2 GLN 7 9.510 20.207 20.207 31 H ALA 8 H ALA 8 6.986 16.780 16.780 32 HA ALA 8 HA ALA 8 8.313 14.238 14.238 33 1HB ALA 8 3HB ALA 8 8.762 15.902 15.902 34 2HB ALA 8 2HB ALA 8 7.299 15.242 15.242 35 3HB ALA 8 1HB ALA 8 8.674 14.186 14.186 36 H GLU 9 H GLU 9 5.228 15.362 15.362 37 HA GLU 9 HA GLU 9 4.201 12.789 12.789 38 1HB GLU 9 2HB GLU 9 3.302 14.969 14.969 39 2HB GLU 9 1HB GLU 9 2.589 15.250 15.250 40 1HG GLU 9 2HG GLU 9 1.175 13.339 13.339 41 2HG GLU 9 1HG GLU 9 2.069 12.722 12.722 42 H GLU 10 H GLU 10 4.167 14.775 14.775 43 HA GLU 10 HA GLU 10 2.285 13.119 13.119 44 1HB GLU 10 2HB GLU 10 2.694 15.554 15.554 45 2HB GLU 10 1HB GLU 10 4.261 15.090 15.090 46 1HG GLU 10 2HG GLU 10 2.941 13.419 13.419 47 2HG GLU 10 1HG GLU 10 1.512 14.345 14.345 48 H GLN 11 H GLN 11 5.809 13.536 13.536 49 HA GLN 11 HA GLN 11 6.384 11.693 11.693 50 1HB GLN 11 2HB GLN 11 8.003 13.359 13.359 51 2HB GLN 11 1HB GLN 11 8.141 12.314 12.314 52 1HG GLN 11 2HG GLN 11 8.658 10.436 10.436 53 2HG GLN 11 1HG GLN 11 9.006 11.777 11.777 54 1HE2 GLN 11 2HE2 GLN 11 11.514 11.043 11.043 55 2HE2 GLN 11 1HE2 GLN 11 9.986 10.307 10.307 56 H LYS 12 H LYS 12 5.819 11.303 11.303 57 HA LYS 12 HA LYS 12 6.714 8.603 8.603 58 1HB LYS 12 2HB LYS 12 6.177 10.360 10.360 59 2HB LYS 12 1HB LYS 12 4.552 9.684 9.684 60 1HG LYS 12 2HG LYS 12 5.232 7.573 7.573 61 2HG LYS 12 1HG LYS 12 6.897 7.821 7.821 62 1HD LYS 12 2HD LYS 12 7.237 8.136 8.136 63 2HD LYS 12 1HD LYS 12 6.729 9.778 9.778 64 1HE LYS 12 2HE LYS 12 4.626 9.501 9.501 65 2HE LYS 12 1HE LYS 12 4.611 7.762 7.762 66 1HZ LYS 12 2HZ LYS 12 6.277 9.156 9.156 67 2HZ LYS 12 1HZ LYS 12 4.868 8.265 8.265 68 3HZ LYS 12 3HZ LYS 12 6.246 7.481 7.481 69 H LEU 13 H LEU 13 3.615 10.125 10.125 70 HA LEU 13 HA LEU 13 2.007 7.802 7.802 71 1HB LEU 13 2HB LEU 13 1.754 10.510 10.510 72 2HB LEU 13 1HB LEU 13 0.681 9.248 9.248 73 HG LEU 13 HG LEU 13 1.038 9.767 9.767 74 1HD1 LEU 13 1HD1 LEU 13 0.095 11.702 11.702 75 2HD1 LEU 13 3HD1 LEU 13 -1.379 10.748 10.748 76 3HD1 LEU 13 2HD1 LEU 13 -0.586 11.397 11.397 77 1HD2 LEU 13 2HD2 LEU 13 -0.057 7.645 7.645 78 2HD2 LEU 13 1HD2 LEU 13 -0.693 8.274 8.274 79 3HD2 LEU 13 3HD2 LEU 13 -1.457 8.718 8.718 80 H ILE 14 H ILE 14 3.895 9.276 9.276 81 HA ILE 14 HA ILE 14 3.007 7.540 7.540 82 HB ILE 14 HB ILE 14 5.646 9.016 9.016 83 1HG1 ILE 14 2HG1 ILE 14 3.039 9.894 9.894 84 2HG1 ILE 14 1HG1 ILE 14 3.609 10.460 10.460 85 1HG2 ILE 14 2HG2 ILE 14 4.226 7.501 7.501 86 2HG2 ILE 14 1HG2 ILE 14 5.051 8.986 8.986 87 3HG2 ILE 14 3HG2 ILE 14 5.957 7.679 7.679 88 1HD1 ILE 14 3HD1 ILE 14 5.793 11.080 11.080 89 2HD1 ILE 14 2HD1 ILE 14 4.783 10.966 10.966 90 3HD1 ILE 14 1HD1 ILE 14 4.386 12.127 12.127 91 H SER 15 H SER 15 6.065 7.594 7.594 92 HA SER 15 HA SER 15 7.064 5.158 5.158 93 1HB SER 15 2HB SER 15 7.593 6.439 6.439 94 2HB SER 15 1HB SER 15 8.574 5.187 5.187 95 HG SER 15 HG SER 15 9.014 7.644 7.644 96 H GLU 16 H GLU 16 4.810 5.884 5.884 97 HA GLU 16 HA GLU 16 4.880 3.426 3.426 98 1HB GLU 16 2HB GLU 16 2.901 5.644 5.644 99 2HB GLU 16 1HB GLU 16 2.345 4.113 4.113 100 1HG GLU 16 2HG GLU 16 4.862 5.448 5.448 101 2HG GLU 16 1HG GLU 16 3.279 5.863 5.863 102 H GLU 17 H GLU 17 2.535 4.543 4.543 103 HA GLU 17 HA GLU 17 1.244 2.058 2.058 104 1HB GLU 17 2HB GLU 17 0.419 2.991 2.991 105 2HB GLU 17 1HB GLU 17 0.206 4.103 4.103 106 1HG GLU 17 2HG GLU 17 2.161 5.373 5.373 107 2HG GLU 17 1HG GLU 17 2.570 4.188 4.188 108 H ASP 18 H ASP 18 4.145 3.401 3.401 109 HA ASP 18 HA ASP 18 4.423 1.575 1.575 110 1HB ASP 18 2HB ASP 18 5.744 3.786 3.786 111 2HB ASP 18 1HB ASP 18 6.829 2.664 2.664 112 H LEU 19 H LEU 19 5.315 1.458 1.458 113 HA LEU 19 HA LEU 19 6.964 -0.857 -0.857 114 1HB LEU 19 2HB LEU 19 5.505 0.567 0.567 115 2HB LEU 19 1HB LEU 19 6.214 -1.019 -1.019 116 HG LEU 19 HG LEU 19 7.827 1.163 1.163 117 1HD1 LEU 19 1HD1 LEU 19 6.914 2.058 2.058 118 2HD1 LEU 19 3HD1 LEU 19 7.564 0.653 0.653 119 3HD1 LEU 19 2HD1 LEU 19 8.658 1.807 1.807 120 1HD2 LEU 19 1HD2 LEU 19 8.385 -1.390 -1.390 121 2HD2 LEU 19 3HD2 LEU 19 8.875 -0.966 -0.966 122 3HD2 LEU 19 2HD2 LEU 19 9.637 -0.175 -0.175 123 H LEU 20 H LEU 20 3.516 -0.362 -0.362 124 HA LEU 20 HA LEU 20 2.879 -3.060 -3.060 125 1HB LEU 20 2HB LEU 20 1.341 -0.622 -0.622 126 2HB LEU 20 1HB LEU 20 0.544 -2.182 -2.182 127 HG LEU 20 HG LEU 20 1.967 -1.481 -1.481 128 1HD1 LEU 20 2HD1 LEU 20 0.107 0.195 0.195 129 2HD1 LEU 20 1HD1 LEU 20 -0.998 -1.130 -1.130 130 3HD1 LEU 20 3HD1 LEU 20 0.038 -0.477 -0.477 131 1HD2 LEU 20 2HD2 LEU 20 -0.306 -3.366 -3.366 132 2HD2 LEU 20 1HD2 LEU 20 1.367 -3.839 -3.839 133 3HD2 LEU 20 3HD2 LEU 20 0.395 -3.171 -3.171 134 H ARG 21 H ARG 21 3.175 -1.242 -1.242 135 HA ARG 21 HA ARG 21 1.921 -3.079 -3.079 136 1HB ARG 21 2HB ARG 21 4.090 -1.025 -1.025 137 2HB ARG 21 1HB ARG 21 3.411 -1.998 -1.998 138 1HG ARG 21 2HG ARG 21 1.194 -1.127 -1.127 139 2HG ARG 21 1HG ARG 21 1.738 -0.301 -0.301 140 1HD ARG 21 2HD ARG 21 3.347 1.000 1.000 141 2HD ARG 21 1HD ARG 21 2.521 0.311 0.311 142 HE ARG 21 HE ARG 21 1.566 2.444 2.444 143 1HH1 ARG 21 1HH1 ARG 21 0.561 -0.255 -0.255 144 2HH1 ARG 21 2HH1 ARG 21 -0.988 0.430 0.430 145 1HH2 ARG 21 1HH2 ARG 21 -0.467 3.299 3.299 146 2HH2 ARG 21 2HH2 ARG 21 -1.567 2.424 2.424 147 H LYS 22 H LYS 22 5.246 -2.792 -2.792 148 HA LYS 22 HA LYS 22 6.392 -4.793 -4.793 149 1HB LYS 22 2HB LYS 22 7.136 -3.526 -3.526 150 2HB LYS 22 1HB LYS 22 8.011 -4.958 -4.958 151 1HG LYS 22 2HG LYS 22 8.256 -3.715 -3.715 152 2HG LYS 22 1HG LYS 22 7.795 -2.270 -2.270 153 1HD LYS 22 2HD LYS 22 9.911 -3.981 -3.981 154 2HD LYS 22 1HD LYS 22 10.358 -3.060 -3.060 155 1HE LYS 22 2HE LYS 22 9.186 -1.069 -1.069 156 2HE LYS 22 1HE LYS 22 9.441 -2.054 -2.054 157 1HZ LYS 22 2HZ LYS 22 11.626 -1.482 -1.482 158 2HZ LYS 22 1HZ LYS 22 11.264 -0.432 -0.432 159 3HZ LYS 22 3HZ LYS 22 11.740 -2.028 -2.028 160 H ARG 23 H ARG 23 4.776 -4.905 -4.905 161 HA ARG 23 HA ARG 23 5.323 -7.633 -7.633 162 1HB ARG 23 2HB ARG 23 4.506 -5.919 -5.919 163 2HB ARG 23 1HB ARG 23 2.913 -6.053 -6.053 164 1HG ARG 23 2HG ARG 23 2.647 -7.675 -7.675 165 2HG ARG 23 1HG ARG 23 3.431 -8.671 -8.671 166 1HD ARG 23 2HD ARG 23 5.525 -8.553 -8.553 167 2HD ARG 23 1HD ARG 23 5.067 -7.138 -7.138 168 HE ARG 23 HE ARG 23 3.411 -9.353 -9.353 169 1HH1 ARG 23 1HH1 ARG 23 6.656 -8.106 -8.106 170 2HH1 ARG 23 2HH1 ARG 23 6.897 -8.925 -8.925 171 1HH2 ARG 23 1HH2 ARG 23 3.768 -10.402 -10.402 172 2HH2 ARG 23 2HH2 ARG 23 5.278 -10.214 -10.214 173 H ARG 24 H ARG 24 2.843 -5.995 -5.995 174 HA ARG 24 HA ARG 24 1.003 -8.119 -8.119 175 1HB ARG 24 2HB ARG 24 0.877 -5.586 -5.586 176 2HB ARG 24 1HB ARG 24 1.454 -6.248 -6.248 177 1HG ARG 24 2HG ARG 24 -0.485 -7.415 -7.415 178 2HG ARG 24 1HG ARG 24 -0.773 -7.708 -7.708 179 1HD ARG 24 2HD ARG 24 -1.833 -5.682 -5.682 180 2HD ARG 24 1HD ARG 24 -0.929 -4.891 -4.891 181 HE ARG 24 HE ARG 24 -3.432 -6.307 -6.307 182 1HH1 ARG 24 1HH1 ARG 24 -0.518 -5.286 -5.286 183 2HH1 ARG 24 2HH1 ARG 24 -1.254 -5.331 -5.331 184 1HH2 ARG 24 1HH2 ARG 24 -4.352 -6.351 -6.351 185 2HH2 ARG 24 2HH2 ARG 24 -3.406 -5.927 -5.927 186 H GLU 25 H GLU 25 3.795 -7.175 -7.175 187 HA GLU 25 HA GLU 25 3.457 -9.257 -9.257 188 1HB GLU 25 2HB GLU 25 4.871 -7.026 -7.026 189 2HB GLU 25 1HB GLU 25 6.142 -8.061 -8.061 190 1HG GLU 25 2HG GLU 25 6.459 -8.371 -8.371 191 2HG GLU 25 1HG GLU 25 5.365 -9.704 -9.704 192 H GLN 26 H GLN 26 5.444 -8.867 -8.867 193 HA GLN 26 HA GLN 26 6.877 -11.300 -11.300 194 1HB GLN 26 2HB GLN 26 6.302 -9.389 -9.389 195 2HB GLN 26 1HB GLN 26 6.956 -10.977 -10.977 196 1HG GLN 26 2HG GLN 26 8.689 -10.471 -10.471 197 2HG GLN 26 1HG GLN 26 8.194 -8.793 -8.793 198 1HE2 GLN 26 2HE2 GLN 26 11.026 -9.741 -9.741 199 2HE2 GLN 26 1HE2 GLN 26 10.834 -9.975 -9.975 200 H LEU 27 H LEU 27 3.760 -10.468 -10.468 201 HA LEU 27 HA LEU 27 3.282 -12.870 -12.870 202 1HB LEU 27 2HB LEU 27 1.506 -10.740 -10.740 203 2HB LEU 27 1HB LEU 27 0.805 -12.211 -12.211 204 HG LEU 27 HG LEU 27 2.832 -10.589 -10.589 205 1HD1 LEU 27 2HD1 LEU 27 0.637 -9.346 -9.346 206 2HD1 LEU 27 1HD1 LEU 27 -0.119 -10.325 -10.325 207 3HD1 LEU 27 3HD1 LEU 27 1.181 -9.209 -9.209 208 1HD2 LEU 27 3HD2 LEU 27 0.959 -12.855 -12.855 209 2HD2 LEU 27 2HD2 LEU 27 2.579 -12.574 -12.574 210 3HD2 LEU 27 1HD2 LEU 27 1.201 -11.703 -11.703 211 H LYS 28 H LYS 28 2.590 -11.892 -11.892 212 HA LYS 28 HA LYS 28 1.152 -14.199 -14.199 213 1HB LYS 28 2HB LYS 28 2.606 -12.030 -12.030 214 2HB LYS 28 1HB LYS 28 2.208 -13.495 -13.495 215 1HG LYS 28 2HG LYS 28 -0.167 -13.175 -13.175 216 2HG LYS 28 1HG LYS 28 0.362 -11.503 -11.503 217 1HD LYS 28 2HD LYS 28 0.469 -11.114 -11.114 218 2HD LYS 28 1HD LYS 28 0.762 -12.811 -12.811 219 1HE LYS 28 2HE LYS 28 -1.502 -13.388 -13.388 220 2HE LYS 28 1HE LYS 28 -1.864 -11.959 -11.959 221 1HZ LYS 28 1HZ LYS 28 -0.923 -11.651 -11.651 222 2HZ LYS 28 3HZ LYS 28 -2.550 -12.026 -12.026 223 3HZ LYS 28 2HZ LYS 28 -1.877 -10.601 -10.601 224 H HIS 29 H HIS 29 4.581 -13.482 -13.482 225 HA HIS 29 HA HIS 29 5.503 -15.737 -15.737 226 1HB HIS 29 2HB HIS 29 6.880 -14.110 -14.110 227 2HB HIS 29 1HB HIS 29 7.675 -15.291 -15.291 228 HD1 HIS 29 HD1 HIS 29 6.074 -14.521 -14.521 229 HD2 HIS 29 HD2 HIS 29 8.057 -11.829 -11.829 230 HE1 HIS 29 HE1 HIS 29 6.578 -12.478 -12.478 231 H LYS 30 H LYS 30 4.731 -15.173 -15.173 232 HA LYS 30 HA LYS 30 5.807 -17.557 -17.557 233 1HB LYS 30 2HB LYS 30 3.684 -15.633 -15.633 234 2HB LYS 30 1HB LYS 30 3.878 -17.163 -17.163 235 1HG LYS 30 2HG LYS 30 6.140 -16.671 -16.671 236 2HG LYS 30 1HG LYS 30 6.211 -15.323 -15.323 237 1HD LYS 30 2HD LYS 30 4.186 -14.423 -14.423 238 2HD LYS 30 1HD LYS 30 4.902 -15.468 -15.468 239 1HE LYS 30 2HE LYS 30 7.129 -14.340 -14.340 240 2HE LYS 30 1HE LYS 30 6.207 -13.158 -13.158 241 1HZ LYS 30 1HZ LYS 30 4.844 -12.830 -12.830 242 2HZ LYS 30 3HZ LYS 30 5.997 -13.751 -13.751 243 3HZ LYS 30 2HZ LYS 30 6.452 -12.287 -12.287 244 H LEU 31 H LEU 31 2.567 -16.773 -16.773 245 HA LEU 31 HA LEU 31 1.392 -19.291 -19.291 246 1HB LEU 31 2HB LEU 31 0.361 -16.969 -16.969 247 2HB LEU 31 1HB LEU 31 0.517 -17.730 -17.730 248 HG LEU 31 HG LEU 31 -0.703 -19.271 -19.271 249 1HD1 LEU 31 3HD1 LEU 31 -1.815 -16.986 -16.986 250 2HD1 LEU 31 2HD1 LEU 31 -2.286 -17.473 -17.473 251 3HD1 LEU 31 1HD1 LEU 31 -2.876 -18.375 -18.375 252 1HD2 LEU 31 2HD2 LEU 31 -0.650 -19.338 -19.338 253 2HD2 LEU 31 1HD2 LEU 31 -0.468 -20.661 -20.661 254 3HD2 LEU 31 3HD2 LEU 31 -2.065 -19.987 -19.987 255 H GLU 32 H GLU 32 2.965 -17.965 -17.965 256 HA GLU 32 HA GLU 32 2.586 -20.236 -20.236 257 1HB GLU 32 2HB GLU 32 3.400 -17.809 -17.809 258 2HB GLU 32 1HB GLU 32 5.002 -18.484 -18.484 259 1HG GLU 32 2HG GLU 32 3.043 -19.914 -19.914 260 2HG GLU 32 1HG GLU 32 4.059 -18.616 -18.616 261 H GLN 33 H GLN 33 5.429 -19.160 -19.160 262 HA GLN 33 HA GLN 33 6.964 -21.500 -21.500 263 1HB GLN 33 2HB GLN 33 7.167 -19.204 -19.204 264 2HB GLN 33 1HB GLN 33 8.154 -20.637 -20.637 265 1HG GLN 33 2HG GLN 33 8.896 -20.468 -20.468 266 2HG GLN 33 1HG GLN 33 8.128 -18.882 -18.882 267 1HE2 GLN 33 2HE2 GLN 33 10.801 -17.309 -17.309 268 2HE2 GLN 33 1HE2 GLN 33 9.353 -17.146 -17.146 269 H LEU 34 H LEU 34 5.714 -20.421 -20.421 270 HA LEU 34 HA LEU 34 5.708 -23.138 -23.138 271 1HB LEU 34 2HB LEU 34 5.178 -20.434 -20.434 272 2HB LEU 34 1HB LEU 34 4.484 -21.830 -21.830 273 HG LEU 34 HG LEU 34 7.365 -21.916 -21.916 274 1HD1 LEU 34 2HD1 LEU 34 6.299 -20.573 -20.573 275 2HD1 LEU 34 1HD1 LEU 34 7.998 -20.901 -20.901 276 3HD1 LEU 34 3HD1 LEU 34 7.101 -19.755 -19.755 277 1HD2 LEU 34 1HD2 LEU 34 5.581 -23.171 -23.171 278 2HD2 LEU 34 3HD2 LEU 34 6.634 -23.958 -23.958 279 3HD2 LEU 34 2HD2 LEU 34 7.330 -23.153 -23.153 280 1HN NH2 35 1HT LEU 34 4.043 -24.463 -24.463 281 2HN NH2 35 2HT LEU 34 2.407 -24.014 -24.014 282 1H ACE 2 1HA ACE 2 3.502 20.847 20.847 283 2H ACE 2 2HA ACE 2 4.718 21.631 21.631 284 3H ACE 2 3HA ACE 2 3.917 22.539 22.539 285 H CYS 3 H CYS 3 2.265 23.786 23.786 286 HA CYS 3 HA CYS 3 0.604 23.008 23.008 287 1HB CYS 3 2HB CYS 3 2.505 24.697 24.697 288 2HB CYS 3 1HB CYS 3 1.497 25.864 25.864 289 H GLY 4 H GLY 4 -1.296 22.757 22.757 290 1HA GLY 4 2HA GLY 4 -2.843 24.926 24.926 291 2HA GLY 4 1HA GLY 4 -2.150 24.190 24.190 292 H GLY 5 H GLY 5 -2.724 22.065 22.065 293 1HA GLY 5 2HA GLY 5 -5.301 21.201 21.201 294 2HA GLY 5 1HA GLY 5 -4.679 20.757 20.757 295 H MET 6 H MET 6 -2.836 20.692 20.692 296 HA MET 6 HA MET 6 -1.838 18.087 18.087 297 1HB MET 6 2HB MET 6 -1.110 18.223 18.223 298 2HB MET 6 1HB MET 6 -0.606 19.596 19.596 299 1HG MET 6 2HG MET 6 -2.299 21.003 21.003 300 2HG MET 6 1HG MET 6 -3.158 19.636 19.636 301 1HE MET 6 2HE MET 6 -3.235 19.103 19.103 302 2HE MET 6 1HE MET 6 -1.808 18.123 18.123 303 3HE MET 6 3HE MET 6 -2.215 19.480 19.480 304 H ARG 7 H ARG 7 -4.687 19.277 19.277 305 HA ARG 7 HA ARG 7 -5.307 17.006 17.006 306 1HB ARG 7 2HB ARG 7 -6.419 19.351 19.351 307 2HB ARG 7 1HB ARG 7 -7.426 18.696 18.696 308 1HG ARG 7 2HG ARG 7 -8.217 16.914 16.914 309 2HG ARG 7 1HG ARG 7 -7.067 17.350 17.350 310 1HD ARG 7 2HD ARG 7 -8.193 19.416 19.416 311 2HD ARG 7 1HD ARG 7 -9.177 19.262 19.262 312 HE ARG 7 HE ARG 7 -9.734 18.105 18.105 313 1HH1 ARG 7 1HH1 ARG 7 -10.018 17.537 17.537 314 2HH1 ARG 7 2HH1 ARG 7 -11.390 16.498 16.498 315 1HH2 ARG 7 1HH2 ARG 7 -11.525 16.744 16.744 316 2HH2 ARG 7 2HH2 ARG 7 -12.237 16.050 16.050 317 H ARG 8 H ARG 8 -6.047 17.849 17.849 318 HA ARG 8 HA ARG 8 -7.707 15.568 15.568 319 1HB ARG 8 2HB ARG 8 -6.435 17.687 17.687 320 2HB ARG 8 1HB ARG 8 -6.975 16.210 16.210 321 1HG ARG 8 2HG ARG 8 -9.161 16.629 16.629 322 2HG ARG 8 1HG ARG 8 -8.589 18.296 18.296 323 1HD ARG 8 2HD ARG 8 -9.151 16.532 16.532 324 2HD ARG 8 1HD ARG 8 -10.067 17.950 17.950 325 HE ARG 8 HE ARG 8 -7.617 17.941 17.941 326 1HH1 ARG 8 1HH1 ARG 8 -9.508 19.758 19.758 327 2HH1 ARG 8 2HH1 ARG 8 -8.819 21.276 21.276 328 1HH2 ARG 8 1HH2 ARG 8 -6.744 19.941 19.941 329 2HH2 ARG 8 2HH2 ARG 8 -7.267 21.382 21.382 330 H LYS 9 H LYS 9 -4.307 16.348 16.348 331 HA LYS 9 HA LYS 9 -3.655 13.951 13.951 332 1HB LYS 9 2HB LYS 9 -1.885 15.772 15.772 333 2HB LYS 9 1HB LYS 9 -1.309 14.516 14.516 334 1HG LYS 9 2HG LYS 9 -2.198 15.635 15.635 335 2HG LYS 9 1HG LYS 9 -3.146 16.738 16.738 336 1HD LYS 9 2HD LYS 9 -1.344 18.104 18.104 337 2HD LYS 9 1HD LYS 9 -0.759 17.357 17.357 338 1HE LYS 9 2HE LYS 9 1.059 17.012 17.012 339 2HE LYS 9 1HE LYS 9 0.161 15.510 15.510 340 1HZ LYS 9 1HZ LYS 9 -0.263 17.884 17.884 341 2HZ LYS 9 3HZ LYS 9 0.904 16.707 16.707 342 3HZ LYS 9 2HZ LYS 9 -0.738 16.277 16.277 343 H ASN 10 H ASN 10 -3.312 14.903 14.903 344 HA ASN 10 HA ASN 10 -2.188 12.479 12.479 345 1HB ASN 10 2HB ASN 10 -3.669 14.728 14.728 346 2HB ASN 10 1HB ASN 10 -3.308 13.261 13.261 347 1HD2 ASN 10 2HD2 ASN 10 -0.324 15.870 15.870 348 2HD2 ASN 10 1HD2 ASN 10 -1.907 16.136 16.136 349 H ASP 11 H ASP 11 -5.500 13.510 13.510 350 HA ASP 11 HA ASP 11 -6.747 11.322 11.322 351 1HB ASP 11 2HB ASP 11 -7.849 13.527 13.527 352 2HB ASP 11 1HB ASP 11 -7.931 12.919 12.919 353 H THR 12 H THR 12 -5.782 11.944 11.944 354 HA THR 12 HA THR 12 -6.949 9.643 9.643 355 HB THR 12 HB THR 12 -4.399 10.968 10.968 356 HG1 THR 12 HG1 THR 12 -5.626 12.670 12.670 357 1HG2 THR 12 3HG2 THR 12 -5.234 8.813 8.813 358 2HG2 THR 12 2HG2 THR 12 -6.655 9.719 9.719 359 3HG2 THR 12 1HG2 THR 12 -5.057 10.177 10.177 360 H HIS 13 H HIS 13 -3.859 10.214 10.214 361 HA HIS 13 HA HIS 13 -2.670 7.715 7.715 362 1HB HIS 13 2HB HIS 13 -2.125 9.704 9.704 363 2HB HIS 13 1HB HIS 13 -1.179 8.232 8.232 364 HD1 HIS 13 HD1 HIS 13 -0.333 7.962 7.962 365 HD2 HIS 13 HD2 HIS 13 -1.050 11.798 11.798 366 HE1 HIS 13 HE1 HIS 13 0.889 9.559 9.559 367 H GLN 14 H GLN 14 -4.777 8.811 8.811 368 HA GLN 14 HA GLN 14 -4.470 6.613 6.613 369 1HB GLN 14 2HB GLN 14 -6.713 8.579 8.579 370 2HB GLN 14 1HB GLN 14 -6.826 7.292 7.292 371 1HG GLN 14 2HG GLN 14 -4.394 8.248 8.248 372 2HG GLN 14 1HG GLN 14 -5.106 9.722 9.722 373 1HE2 GLN 14 2HE2 GLN 14 -7.081 10.275 10.275 374 2HE2 GLN 14 1HE2 GLN 14 -6.423 10.889 10.889 375 H GLN 15 H GLN 15 -6.734 7.230 7.230 376 HA GLN 15 HA GLN 15 -8.269 4.877 4.877 377 1HB GLN 15 2HB GLN 15 -7.672 6.357 6.357 378 2HB GLN 15 1HB GLN 15 -9.043 5.291 5.291 379 1HG GLN 15 2HG GLN 15 -9.526 6.922 6.922 380 2HG GLN 15 1HG GLN 15 -8.504 8.043 8.043 381 1HE2 GLN 15 2HE2 GLN 15 -12.166 8.225 8.225 382 2HE2 GLN 15 1HE2 GLN 15 -11.474 8.182 8.182 383 H ASP 16 H ASP 16 -5.426 5.602 5.602 384 HA ASP 16 HA ASP 16 -5.236 3.078 3.078 385 1HB ASP 16 2HB ASP 16 -3.939 5.360 5.360 386 2HB ASP 16 1HB ASP 16 -2.752 4.602 4.602 387 H ILE 17 H ILE 17 -3.923 4.339 4.339 388 HA ILE 17 HA ILE 17 -2.271 2.148 2.148 389 HB ILE 17 HB ILE 17 -3.614 4.328 4.328 390 1HG1 ILE 17 2HG1 ILE 17 -1.585 4.840 4.840 391 2HG1 ILE 17 1HG1 ILE 17 -1.283 4.991 4.991 392 1HG2 ILE 17 1HG2 ILE 17 -2.272 1.866 1.866 393 2HG2 ILE 17 3HG2 ILE 17 -2.123 3.403 3.403 394 3HG2 ILE 17 2HG2 ILE 17 -3.716 2.696 2.696 395 1HD1 ILE 17 1HD1 ILE 17 -0.684 2.328 2.328 396 2HD1 ILE 17 3HD1 ILE 17 -0.089 3.152 3.152 397 3HD1 ILE 17 2HD1 ILE 17 0.493 3.633 3.633 398 H ASP 18 H ASP 18 -5.276 2.965 2.965 399 HA ASP 18 HA ASP 18 -5.753 0.590 0.590 400 1HB ASP 18 2HB ASP 18 -7.463 2.833 2.833 401 2HB ASP 18 1HB ASP 18 -8.314 1.331 1.331 402 H ASP 19 H ASP 19 -6.292 1.338 1.338 403 HA ASP 19 HA ASP 19 -7.946 -0.941 -0.941 404 1HB ASP 19 2HB ASP 19 -7.859 1.148 1.148 405 2HB ASP 19 1HB ASP 19 -6.256 0.645 0.645 406 H LEU 20 H LEU 20 -4.503 -0.217 -0.217 407 HA LEU 20 HA LEU 20 -3.714 -2.614 -2.614 408 1HB LEU 20 2HB LEU 20 -2.231 -0.605 -0.605 409 2HB LEU 20 1HB LEU 20 -1.441 -2.036 -2.036 410 HG LEU 20 HG LEU 20 -3.030 -0.161 -0.161 411 1HD1 LEU 20 1HD1 LEU 20 -0.173 0.045 0.045 412 2HD1 LEU 20 3HD1 LEU 20 -0.668 0.708 0.708 413 3HD1 LEU 20 2HD1 LEU 20 -1.401 1.309 1.309 414 1HD2 LEU 20 2HD2 LEU 20 -0.898 -2.269 -2.269 415 2HD2 LEU 20 1HD2 LEU 20 -2.557 -2.276 -2.276 416 3HD2 LEU 20 3HD2 LEU 20 -1.386 -1.136 -1.136 417 H LYS 21 H LYS 21 -3.669 -1.613 -1.613 418 HA LYS 21 HA LYS 21 -2.682 -4.033 -4.033 419 1HB LYS 21 2HB LYS 21 -4.336 -1.809 -1.809 420 2HB LYS 21 1HB LYS 21 -3.890 -3.231 -3.231 421 1HG LYS 21 2HG LYS 21 -1.471 -2.723 -2.723 422 2HG LYS 21 1HG LYS 21 -2.115 -1.106 -1.106 423 1HD LYS 21 2HD LYS 21 -2.428 -0.683 -0.683 424 2HD LYS 21 1HD LYS 21 -2.642 -2.388 -2.388 425 1HE LYS 21 2HE LYS 21 -0.133 -2.600 -2.600 426 2HE LYS 21 1HE LYS 21 -0.093 -0.859 -0.859 427 1HZ LYS 21 3HZ LYS 21 -1.204 -1.459 -1.459 428 2HZ LYS 21 2HZ LYS 21 -0.631 -3.031 -3.031 429 3HZ LYS 21 1HZ LYS 21 0.460 -1.735 -1.735 430 H ARG 22 H ARG 22 -5.944 -2.954 -2.954 431 HA ARG 22 HA ARG 22 -7.371 -5.036 -5.036 432 1HB ARG 22 2HB ARG 22 -8.364 -2.920 -2.920 433 2HB ARG 22 1HB ARG 22 -8.178 -3.632 -3.632 434 1HG ARG 22 2HG ARG 22 -9.863 -5.151 -5.151 435 2HG ARG 22 1HG ARG 22 -9.505 -5.333 -5.333 436 1HD ARG 22 2HD ARG 22 -10.848 -3.581 -3.581 437 2HD ARG 22 1HD ARG 22 -10.517 -2.675 -2.675 438 HE ARG 22 HE ARG 22 -12.670 -4.555 -4.555 439 1HH1 ARG 22 1HH1 ARG 22 -10.610 -3.032 -3.032 440 2HH1 ARG 22 2HH1 ARG 22 -11.741 -3.259 -3.259 441 1HH2 ARG 22 1HH2 ARG 22 -14.116 -4.831 -4.831 442 2HH2 ARG 22 2HH2 ARG 22 -13.709 -4.269 -4.269 443 H GLN 23 H GLN 23 -5.982 -4.744 -4.744 444 HA GLN 23 HA GLN 23 -6.975 -7.269 -7.269 445 1HB GLN 23 2HB GLN 23 -5.034 -5.236 -5.236 446 2HB GLN 23 1HB GLN 23 -4.983 -6.860 -6.860 447 1HG GLN 23 2HG GLN 23 -7.584 -5.353 -5.353 448 2HG GLN 23 1HG GLN 23 -6.537 -5.136 -5.136 449 1HE2 GLN 23 2HE2 GLN 23 -7.035 -8.529 -8.529 450 2HE2 GLN 23 1HE2 GLN 23 -5.838 -7.330 -7.330 451 H ASN 24 H ASN 24 -3.768 -6.133 -6.133 452 HA ASN 24 HA ASN 24 -2.477 -8.640 -8.640 453 1HB ASN 24 2HB ASN 24 -1.830 -6.307 -6.307 454 2HB ASN 24 1HB ASN 24 -0.748 -7.646 -7.646 455 1HD2 ASN 24 2HD2 ASN 24 0.418 -5.374 -5.374 456 2HD2 ASN 24 1HD2 ASN 24 0.725 -5.957 -5.957 457 H ALA 25 H ALA 25 -4.421 -7.146 -7.146 458 HA ALA 25 HA ALA 25 -3.730 -8.818 -8.818 459 1HB ALA 25 3HB ALA 25 -6.210 -7.243 -7.243 460 2HB ALA 25 2HB ALA 25 -6.115 -8.238 -8.238 461 3HB ALA 25 1HB ALA 25 -4.985 -6.902 -6.902 462 H LEU 26 H LEU 26 -6.733 -8.974 -8.974 463 HA LEU 26 HA LEU 26 -7.470 -11.551 -11.551 464 1HB LEU 26 2HB LEU 26 -8.978 -11.560 -11.560 465 2HB LEU 26 1HB LEU 26 -9.098 -10.076 -10.076 466 HG LEU 26 HG LEU 26 -7.113 -9.393 -9.393 467 1HD1 LEU 26 3HD1 LEU 26 -9.002 -11.261 -11.261 468 2HD1 LEU 26 2HD1 LEU 26 -7.879 -10.154 -10.154 469 3HD1 LEU 26 1HD1 LEU 26 -7.263 -11.475 -11.475 470 1HD2 LEU 26 2HD2 LEU 26 -9.416 -8.325 -8.325 471 2HD2 LEU 26 1HD2 LEU 26 -8.708 -7.958 -7.958 472 3HD2 LEU 26 3HD2 LEU 26 -9.998 -9.153 -9.153 473 H LEU 27 H LEU 27 -5.340 -10.466 -10.466 474 HA LEU 27 HA LEU 27 -5.215 -12.826 -12.826 475 1HB LEU 27 2HB LEU 27 -3.403 -10.483 -10.483 476 2HB LEU 27 1HB LEU 27 -2.771 -11.907 -11.907 477 HG LEU 27 HG LEU 27 -5.363 -10.554 -10.554 478 1HD1 LEU 27 3HD1 LEU 27 -3.202 -9.144 -9.144 479 2HD1 LEU 27 2HD1 LEU 27 -2.736 -10.297 -10.297 480 3HD1 LEU 27 1HD1 LEU 27 -4.199 -9.331 -9.331 481 1HD2 LEU 27 1HD2 LEU 27 -3.683 -12.810 -12.810 482 2HD2 LEU 27 3HD2 LEU 27 -5.439 -12.668 -12.668 483 3HD2 LEU 27 2HD2 LEU 27 -4.540 -11.811 -11.811 484 H GLU 28 H GLU 28 -2.983 -11.672 -11.672 485 HA GLU 28 HA GLU 28 -1.392 -13.980 -13.980 486 1HB GLU 28 2HB GLU 28 -0.842 -11.777 -11.777 487 2HB GLU 28 1HB GLU 28 -2.059 -12.108 -12.108 488 1HG GLU 28 2HG GLU 28 -0.283 -13.018 -13.018 489 2HG GLU 28 1HG GLU 28 -0.651 -14.421 -14.421 490 H GLN 29 H GLN 29 -4.305 -13.074 -13.074 491 HA GLN 29 HA GLN 29 -4.430 -15.195 -15.195 492 1HB GLN 29 2HB GLN 29 -5.999 -13.091 -13.091 493 2HB GLN 29 1HB GLN 29 -6.965 -14.265 -14.265 494 1HG GLN 29 2HG GLN 29 -7.454 -15.506 -15.506 495 2HG GLN 29 1HG GLN 29 -5.937 -15.088 -15.088 496 1HE2 GLN 29 2HE2 GLN 29 -7.209 -12.026 -12.026 497 2HE2 GLN 29 1HE2 GLN 29 -5.783 -12.801 -12.801 498 H GLN 30 H GLN 30 -5.209 -15.101 -15.101 499 HA GLN 30 HA GLN 30 -6.403 -17.768 -17.768 500 1HB GLN 30 2HB GLN 30 -6.000 -15.687 -15.687 501 2HB GLN 30 1HB GLN 30 -6.419 -17.349 -17.349 502 1HG GLN 30 2HG GLN 30 -8.019 -16.007 -16.007 503 2HG GLN 30 1HG GLN 30 -8.308 -15.526 -15.526 504 1HE2 GLN 30 2HE2 GLN 30 -10.104 -18.447 -18.447 505 2HE2 GLN 30 1HE2 GLN 30 -9.642 -16.881 -16.881 506 H VAL 31 H VAL 31 -3.446 -16.146 -16.146 507 HA VAL 31 HA VAL 31 -2.295 -18.358 -18.358 508 HB VAL 31 HB VAL 31 -0.899 -16.019 -16.019 509 1HG1 VAL 31 2HG1 VAL 31 -0.075 -18.125 -18.125 510 2HG1 VAL 31 1HG1 VAL 31 0.712 -16.547 -16.547 511 3HG1 VAL 31 3HG1 VAL 31 0.776 -17.574 -17.574 512 1HG2 VAL 31 1HG2 VAL 31 -2.800 -15.874 -15.874 513 2HG2 VAL 31 3HG2 VAL 31 -1.503 -14.702 -14.702 514 3HG2 VAL 31 2HG2 VAL 31 -1.309 -16.008 -16.008 515 H ARG 32 H ARG 32 -2.339 -17.276 -17.276 516 HA ARG 32 HA ARG 32 -0.255 -18.944 -18.944 517 1HB ARG 32 2HB ARG 32 -1.596 -16.936 -16.936 518 2HB ARG 32 1HB ARG 32 -2.564 -18.264 -18.264 519 1HG ARG 32 2HG ARG 32 -0.937 -18.184 -18.184 520 2HG ARG 32 1HG ARG 32 -0.144 -19.283 -19.283 521 1HD ARG 32 2HD ARG 32 1.108 -17.445 -17.445 522 2HD ARG 32 1HD ARG 32 0.239 -16.279 -16.279 523 HE ARG 32 HE ARG 32 1.511 -18.193 -18.193 524 1HH1 ARG 32 1HH1 ARG 32 2.235 -15.475 -15.475 525 2HH1 ARG 32 2HH1 ARG 32 3.672 -15.051 -15.051 526 1HH2 ARG 32 1HH2 ARG 32 3.392 -17.604 -17.604 527 2HH2 ARG 32 2HH2 ARG 32 4.324 -16.244 -16.244 528 H ALA 33 H ALA 33 -3.737 -19.381 -19.381 529 HA ALA 33 HA ALA 33 -3.713 -22.005 -22.005 530 1HB ALA 33 2HB ALA 33 -5.802 -20.309 -20.309 531 2HB ALA 33 1HB ALA 33 -6.105 -22.021 -22.021 532 3HB ALA 33 3HB ALA 33 -5.770 -20.939 -20.939 533 H LEU 34 H LEU 34 -4.780 -20.934 -20.934 534 HA LEU 34 HA LEU 34 -4.588 -23.488 -23.488 535 1HB LEU 34 2HB LEU 34 -4.757 -20.692 -20.692 536 2HB LEU 34 1HB LEU 34 -4.431 -22.035 -22.035 537 HG LEU 34 HG LEU 34 -6.456 -23.198 -23.198 538 1HD1 LEU 34 2HD1 LEU 34 -6.642 -20.593 -20.593 539 2HD1 LEU 34 1HD1 LEU 34 -8.078 -21.560 -21.560 540 3HD1 LEU 34 3HD1 LEU 34 -6.763 -22.237 -22.237 541 1HD2 LEU 34 3HD2 LEU 34 -6.341 -21.492 -21.492 542 2HD2 LEU 34 2HD2 LEU 34 -7.902 -22.082 -22.082 543 3HD2 LEU 34 1HD2 LEU 34 -7.329 -20.489 -20.489 544 1HN NH2 35 1HT LEU 34 -2.402 -20.695 -20.695 545 2HN NH2 35 2HT LEU 34 -1.028 -21.657 -21.657 Start of MODEL 16 1 1H ACE 2 1HA ACE 2 0.171 25.783 25.783 2 2H ACE 2 2HA ACE 2 -1.478 25.268 25.268 3 3H ACE 2 3HA ACE 2 -1.157 26.298 26.298 4 H CYS 3 H CYS 3 0.323 25.358 25.358 5 HA CYS 3 HA CYS 3 0.594 22.483 22.483 6 1HB CYS 3 2HB CYS 3 -0.761 22.244 22.244 7 2HB CYS 3 1HB CYS 3 -1.732 22.612 22.612 8 H GLY 4 H GLY 4 1.867 21.779 21.779 9 1HA GLY 4 2HA GLY 4 2.748 23.051 23.051 10 2HA GLY 4 1HA GLY 4 3.716 23.798 23.798 11 H GLY 5 H GLY 5 2.695 20.567 20.567 12 1HA GLY 5 2HA GLY 5 5.408 19.631 19.631 13 2HA GLY 5 1HA GLY 5 4.554 18.970 18.970 14 H VAL 6 H VAL 6 3.052 19.781 19.781 15 HA VAL 6 HA VAL 6 1.866 17.183 17.183 16 HB VAL 6 HB VAL 6 0.729 19.215 19.215 17 1HG1 VAL 6 3HG1 VAL 6 3.117 20.013 20.013 18 2HG1 VAL 6 2HG1 VAL 6 2.446 19.319 19.319 19 3HG1 VAL 6 1HG1 VAL 6 1.590 20.617 20.617 20 1HG2 VAL 6 2HG2 VAL 6 0.229 16.967 16.967 21 2HG2 VAL 6 1HG2 VAL 6 -0.060 18.292 18.292 22 3HG2 VAL 6 3HG2 VAL 6 1.394 17.306 17.306 23 H GLN 7 H GLN 7 4.658 18.783 18.783 24 HA GLN 7 HA GLN 7 5.182 16.989 16.989 25 1HB GLN 7 2HB GLN 7 6.293 19.284 19.284 26 2HB GLN 7 1HB GLN 7 7.400 18.296 18.296 27 1HG GLN 7 2HG GLN 7 8.211 17.155 17.155 28 2HG GLN 7 1HG GLN 7 6.790 17.549 17.549 29 1HE2 GLN 7 2HE2 GLN 7 8.439 20.303 20.303 30 2HE2 GLN 7 1HE2 GLN 7 7.375 18.996 18.996 31 H ALA 8 H ALA 8 6.435 17.085 17.085 32 HA ALA 8 HA ALA 8 8.006 14.743 14.743 33 1HB ALA 8 2HB ALA 8 8.081 16.507 16.507 34 2HB ALA 8 1HB ALA 8 6.653 15.724 15.724 35 3HB ALA 8 3HB ALA 8 8.165 14.829 14.829 36 H GLU 9 H GLU 9 4.687 15.270 15.270 37 HA GLU 9 HA GLU 9 4.167 12.575 12.575 38 1HB GLU 9 2HB GLU 9 2.818 14.789 14.789 39 2HB GLU 9 1HB GLU 9 1.975 14.354 14.354 40 1HG GLU 9 2HG GLU 9 1.398 12.171 12.171 41 2HG GLU 9 1HG GLU 9 2.351 12.485 12.485 42 H GLU 10 H GLU 10 3.745 14.406 14.406 43 HA GLU 10 HA GLU 10 2.375 12.333 12.333 44 1HB GLU 10 2HB GLU 10 2.388 14.800 14.800 45 2HB GLU 10 1HB GLU 10 4.019 14.548 14.548 46 1HG GLU 10 2HG GLU 10 2.957 12.581 12.581 47 2HG GLU 10 1HG GLU 10 1.422 13.378 13.378 48 H GLN 11 H GLN 11 5.740 13.238 13.238 49 HA GLN 11 HA GLN 11 6.881 11.644 11.644 50 1HB GLN 11 2HB GLN 11 8.083 13.414 13.414 51 2HB GLN 11 1HB GLN 11 8.131 12.284 12.284 52 1HG GLN 11 2HG GLN 11 10.139 11.720 11.720 53 2HG GLN 11 1HG GLN 11 9.096 10.672 10.672 54 1HE2 GLN 11 2HE2 GLN 11 10.305 14.195 14.195 55 2HE2 GLN 11 1HE2 GLN 11 9.983 14.177 14.177 56 H LYS 12 H LYS 12 5.787 10.915 10.915 57 HA LYS 12 HA LYS 12 6.962 8.276 8.276 58 1HB LYS 12 2HB LYS 12 4.941 9.669 9.669 59 2HB LYS 12 1HB LYS 12 5.469 8.007 8.007 60 1HG LYS 12 2HG LYS 12 7.874 8.990 8.990 61 2HG LYS 12 1HG LYS 12 7.087 10.543 10.543 62 1HD LYS 12 2HD LYS 12 6.652 8.123 8.123 63 2HD LYS 12 1HD LYS 12 7.853 9.371 9.371 64 1HE LYS 12 2HE LYS 12 4.961 10.078 10.078 65 2HE LYS 12 1HE LYS 12 5.531 9.623 9.623 66 1HZ LYS 12 2HZ LYS 12 7.232 11.373 11.373 67 2HZ LYS 12 1HZ LYS 12 6.539 11.858 11.858 68 3HZ LYS 12 3HZ LYS 12 5.649 11.988 11.988 69 H LEU 13 H LEU 13 3.788 9.674 9.674 70 HA LEU 13 HA LEU 13 2.315 7.275 7.275 71 1HB LEU 13 2HB LEU 13 1.953 10.017 10.017 72 2HB LEU 13 1HB LEU 13 0.874 8.704 8.704 73 HG LEU 13 HG LEU 13 1.399 9.035 9.035 74 1HD1 LEU 13 3HD1 LEU 13 1.043 11.367 11.367 75 2HD1 LEU 13 2HD1 LEU 13 -0.572 10.825 10.825 76 3HD1 LEU 13 1HD1 LEU 13 -0.103 10.876 10.876 77 1HD2 LEU 13 2HD2 LEU 13 -0.732 8.061 8.061 78 2HD2 LEU 13 1HD2 LEU 13 -0.152 7.367 7.367 79 3HD2 LEU 13 3HD2 LEU 13 -1.263 8.737 8.737 80 H ILE 14 H ILE 14 4.111 9.100 9.100 81 HA ILE 14 HA ILE 14 3.411 7.485 7.485 82 HB ILE 14 HB ILE 14 5.959 9.074 9.074 83 1HG1 ILE 14 2HG1 ILE 14 3.603 10.077 10.077 84 2HG1 ILE 14 1HG1 ILE 14 3.528 10.156 10.156 85 1HG2 ILE 14 2HG2 ILE 14 4.561 7.917 7.917 86 2HG2 ILE 14 1HG2 ILE 14 5.724 9.235 9.235 87 3HG2 ILE 14 3HG2 ILE 14 6.231 7.675 7.675 88 1HD1 ILE 14 1HD1 ILE 14 5.896 11.199 11.199 89 2HD1 ILE 14 3HD1 ILE 14 4.509 12.209 12.209 90 3HD1 ILE 14 2HD1 ILE 14 5.491 11.510 11.510 91 H SER 15 H SER 15 6.388 7.525 7.525 92 HA SER 15 HA SER 15 7.577 5.264 5.264 93 1HB SER 15 2HB SER 15 7.894 6.399 6.399 94 2HB SER 15 1HB SER 15 8.922 5.142 5.142 95 HG SER 15 HG SER 15 9.995 6.852 6.852 96 H GLU 16 H GLU 16 5.234 5.593 5.593 97 HA GLU 16 HA GLU 16 5.387 2.919 2.919 98 1HB GLU 16 2HB GLU 16 4.324 4.838 4.838 99 2HB GLU 16 1HB GLU 16 2.980 4.750 4.750 100 1HG GLU 16 2HG GLU 16 2.359 3.455 3.455 101 2HG GLU 16 1HG GLU 16 2.720 2.316 2.316 102 H GLU 17 H GLU 17 3.532 4.501 4.501 103 HA GLU 17 HA GLU 17 1.756 2.347 2.347 104 1HB GLU 17 2HB GLU 17 1.476 4.740 4.740 105 2HB GLU 17 1HB GLU 17 2.712 4.405 4.405 106 1HG GLU 17 2HG GLU 17 0.421 2.497 2.497 107 2HG GLU 17 1HG GLU 17 0.132 4.049 4.049 108 H ASP 18 H ASP 18 4.936 3.250 3.250 109 HA ASP 18 HA ASP 18 5.092 1.352 1.352 110 1HB ASP 18 2HB ASP 18 6.662 3.297 3.297 111 2HB ASP 18 1HB ASP 18 7.414 2.365 2.365 112 H LEU 19 H LEU 19 5.940 1.192 1.192 113 HA LEU 19 HA LEU 19 7.179 -1.345 -1.345 114 1HB LEU 19 2HB LEU 19 7.074 0.421 0.421 115 2HB LEU 19 1HB LEU 19 5.557 -0.369 -0.369 116 HG LEU 19 HG LEU 19 7.032 -2.565 -2.565 117 1HD1 LEU 19 1HD1 LEU 19 8.972 -0.844 -0.844 118 2HD1 LEU 19 3HD1 LEU 19 9.151 -0.776 -0.776 119 3HD1 LEU 19 2HD1 LEU 19 9.311 -2.316 -2.316 120 1HD2 LEU 19 1HD2 LEU 19 5.887 -1.401 -1.401 121 2HD2 LEU 19 3HD2 LEU 19 7.139 -2.609 -2.609 122 3HD2 LEU 19 2HD2 LEU 19 7.530 -0.893 -0.893 123 H LEU 20 H LEU 20 3.823 -0.339 -0.339 124 HA LEU 20 HA LEU 20 2.730 -2.867 -2.867 125 1HB LEU 20 2HB LEU 20 1.660 -0.308 -0.308 126 2HB LEU 20 1HB LEU 20 0.665 -1.752 -1.752 127 HG LEU 20 HG LEU 20 1.906 -1.208 -1.208 128 1HD1 LEU 20 2HD1 LEU 20 0.873 0.940 0.940 129 2HD1 LEU 20 1HD1 LEU 20 -0.640 0.093 0.093 130 3HD1 LEU 20 3HD1 LEU 20 -0.018 0.184 0.184 131 1HD2 LEU 20 3HD2 LEU 20 -0.458 -2.660 -2.660 132 2HD2 LEU 20 2HD2 LEU 20 0.750 -3.231 -3.231 133 3HD2 LEU 20 1HD2 LEU 20 -0.519 -2.125 -2.125 134 H ARG 21 H ARG 21 3.507 -1.319 -1.319 135 HA ARG 21 HA ARG 21 2.217 -3.144 -3.144 136 1HB ARG 21 2HB ARG 21 4.752 -1.562 -1.562 137 2HB ARG 21 1HB ARG 21 3.742 -2.311 -2.311 138 1HG ARG 21 2HG ARG 21 1.814 -0.915 -0.915 139 2HG ARG 21 1HG ARG 21 3.110 0.038 0.038 140 1HD ARG 21 2HD ARG 21 2.661 -0.470 -0.470 141 2HD ARG 21 1HD ARG 21 2.488 1.065 1.065 142 HE ARG 21 HE ARG 21 5.094 0.278 0.278 143 1HH1 ARG 21 1HH1 ARG 21 3.119 0.893 0.893 144 2HH1 ARG 21 2HH1 ARG 21 4.459 1.401 1.401 145 1HH2 ARG 21 1HH2 ARG 21 6.814 0.947 0.947 146 2HH2 ARG 21 2HH2 ARG 21 6.535 1.432 1.432 147 H LYS 22 H LYS 22 5.393 -3.162 -3.162 148 HA LYS 22 HA LYS 22 6.292 -5.527 -5.527 149 1HB LYS 22 2HB LYS 22 7.359 -3.779 -3.779 150 2HB LYS 22 1HB LYS 22 7.999 -5.417 -5.417 151 1HG LYS 22 2HG LYS 22 8.473 -4.996 -4.996 152 2HG LYS 22 1HG LYS 22 7.932 -3.331 -3.331 153 1HD LYS 22 2HD LYS 22 9.784 -2.738 -2.738 154 2HD LYS 22 1HD LYS 22 10.005 -4.366 -4.366 155 1HE LYS 22 2HE LYS 22 10.666 -5.081 -5.081 156 2HE LYS 22 1HE LYS 22 10.709 -3.368 -3.368 157 1HZ LYS 22 2HZ LYS 22 12.235 -4.548 -4.548 158 2HZ LYS 22 1HZ LYS 22 12.882 -4.311 -4.311 159 3HZ LYS 22 3HZ LYS 22 12.379 -2.977 -2.977 160 H ARG 23 H ARG 23 4.679 -4.792 -4.792 161 HA ARG 23 HA ARG 23 5.089 -7.230 -7.230 162 1HB ARG 23 2HB ARG 23 4.046 -5.057 -5.057 163 2HB ARG 23 1HB ARG 23 2.538 -5.636 -5.636 164 1HG ARG 23 2HG ARG 23 2.331 -6.598 -6.598 165 2HG ARG 23 1HG ARG 23 3.252 -7.876 -7.876 166 1HD ARG 23 2HD ARG 23 5.320 -6.422 -6.422 167 2HD ARG 23 1HD ARG 23 4.167 -5.833 -5.833 168 HE ARG 23 HE ARG 23 4.103 -8.674 -8.674 169 1HH1 ARG 23 1HH1 ARG 23 6.086 -6.008 -6.008 170 2HH1 ARG 23 2HH1 ARG 23 6.819 -6.926 -6.926 171 1HH2 ARG 23 1HH2 ARG 23 5.080 -9.835 -9.835 172 2HH2 ARG 23 2HH2 ARG 23 6.255 -9.074 -9.074 173 H ARG 24 H ARG 24 2.246 -6.175 -6.175 174 HA ARG 24 HA ARG 24 0.938 -8.672 -8.672 175 1HB ARG 24 2HB ARG 24 -0.352 -7.790 -7.790 176 2HB ARG 24 1HB ARG 24 -0.264 -6.643 -6.643 177 1HG ARG 24 2HG ARG 24 1.957 -5.920 -5.920 178 2HG ARG 24 1HG ARG 24 0.941 -6.487 -6.487 179 1HD ARG 24 2HD ARG 24 -0.827 -4.995 -4.995 180 2HD ARG 24 1HD ARG 24 0.673 -4.085 -4.085 181 HE ARG 24 HE ARG 24 0.370 -3.413 -3.413 182 1HH1 ARG 24 1HH1 ARG 24 -1.302 -6.451 -6.451 183 2HH1 ARG 24 2HH1 ARG 24 -1.947 -6.481 -6.481 184 1HH2 ARG 24 1HH2 ARG 24 -0.492 -3.493 -3.493 185 2HH2 ARG 24 2HH2 ARG 24 -1.494 -4.822 -4.822 186 H GLU 25 H GLU 25 3.445 -7.351 -7.351 187 HA GLU 25 HA GLU 25 3.267 -9.180 -9.180 188 1HB GLU 25 2HB GLU 25 4.649 -7.071 -7.071 189 2HB GLU 25 1HB GLU 25 5.804 -7.917 -7.917 190 1HG GLU 25 2HG GLU 25 6.446 -9.388 -9.388 191 2HG GLU 25 1HG GLU 25 4.927 -9.199 -9.199 192 H GLN 26 H GLN 26 5.018 -9.287 -9.287 193 HA GLN 26 HA GLN 26 6.234 -11.847 -11.847 194 1HB GLN 26 2HB GLN 26 7.214 -10.059 -10.059 195 2HB GLN 26 1HB GLN 26 5.994 -10.537 -10.537 196 1HG GLN 26 2HG GLN 26 6.827 -12.894 -12.894 197 2HG GLN 26 1HG GLN 26 8.125 -12.315 -12.315 198 1HE2 GLN 26 2HE2 GLN 26 10.102 -11.281 -11.281 199 2HE2 GLN 26 1HE2 GLN 26 10.006 -11.685 -11.685 200 H LEU 27 H LEU 27 3.411 -10.645 -10.645 201 HA LEU 27 HA LEU 27 2.745 -12.989 -12.989 202 1HB LEU 27 2HB LEU 27 1.155 -10.635 -10.635 203 2HB LEU 27 1HB LEU 27 0.351 -12.007 -12.007 204 HG LEU 27 HG LEU 27 2.736 -10.723 -10.723 205 1HD1 LEU 27 2HD1 LEU 27 -0.158 -9.830 -9.830 206 2HD1 LEU 27 1HD1 LEU 27 1.150 -9.283 -9.283 207 3HD1 LEU 27 3HD1 LEU 27 1.174 -8.886 -8.886 208 1HD2 LEU 27 3HD2 LEU 27 0.401 -12.452 -12.452 209 2HD2 LEU 27 2HD2 LEU 27 2.121 -12.708 -12.708 210 3HD2 LEU 27 1HD2 LEU 27 1.243 -11.486 -11.486 211 H LYS 28 H LYS 28 1.509 -11.765 -11.765 212 HA LYS 28 HA LYS 28 -0.066 -14.019 -14.019 213 1HB LYS 28 2HB LYS 28 0.048 -13.202 -13.202 214 2HB LYS 28 1HB LYS 28 -0.364 -11.925 -11.925 215 1HG LYS 28 2HG LYS 28 1.309 -10.795 -10.795 216 2HG LYS 28 1HG LYS 28 2.345 -11.721 -11.721 217 1HD LYS 28 2HD LYS 28 3.341 -12.286 -12.286 218 2HD LYS 28 1HD LYS 28 2.102 -13.541 -13.541 219 1HE LYS 28 2HE LYS 28 0.612 -12.152 -12.152 220 2HE LYS 28 1HE LYS 28 1.813 -10.858 -10.858 221 1HZ LYS 28 3HZ LYS 28 2.498 -13.573 -13.573 222 2HZ LYS 28 2HZ LYS 28 1.729 -12.467 -12.467 223 3HZ LYS 28 1HZ LYS 28 3.248 -12.097 -12.097 224 H HIS 29 H HIS 29 3.341 -13.331 -13.331 225 HA HIS 29 HA HIS 29 3.948 -15.402 -15.402 226 1HB HIS 29 2HB HIS 29 5.505 -13.719 -13.719 227 2HB HIS 29 1HB HIS 29 6.266 -15.199 -15.199 228 HD1 HIS 29 HD1 HIS 29 5.192 -15.272 -15.272 229 HD2 HIS 29 HD2 HIS 29 6.680 -11.819 -11.819 230 HE1 HIS 29 HE1 HIS 29 5.896 -13.728 -13.728 231 H LYS 30 H LYS 30 3.579 -15.322 -15.322 232 HA LYS 30 HA LYS 30 4.685 -17.920 -17.920 233 1HB LYS 30 2HB LYS 30 2.925 -16.084 -16.084 234 2HB LYS 30 1HB LYS 30 3.404 -17.681 -17.681 235 1HG LYS 30 2HG LYS 30 5.818 -16.773 -16.773 236 2HG LYS 30 1HG LYS 30 5.053 -15.230 -15.230 237 1HD LYS 30 2HD LYS 30 4.679 -15.826 -15.826 238 2HD LYS 30 1HD LYS 30 4.866 -17.548 -17.548 239 1HE LYS 30 2HE LYS 30 7.212 -17.376 -17.376 240 2HE LYS 30 1HE LYS 30 7.152 -15.626 -15.626 241 1HZ LYS 30 3HZ LYS 30 6.357 -15.439 -15.439 242 2HZ LYS 30 2HZ LYS 30 6.503 -17.121 -17.121 243 3HZ LYS 30 1HZ LYS 30 7.884 -16.170 -16.170 244 H LEU 31 H LEU 31 1.475 -16.650 -16.650 245 HA LEU 31 HA LEU 31 -0.026 -18.957 -18.957 246 1HB LEU 31 2HB LEU 31 -0.743 -16.490 -16.490 247 2HB LEU 31 1HB LEU 31 -0.864 -17.249 -17.249 248 HG LEU 31 HG LEU 31 -2.282 -19.046 -19.046 249 1HD1 LEU 31 1HD1 LEU 31 -1.844 -17.263 -17.263 250 2HD1 LEU 31 3HD1 LEU 31 -3.338 -18.190 -18.190 251 3HD1 LEU 31 2HD1 LEU 31 -1.783 -19.023 -19.023 252 1HD2 LEU 31 3HD2 LEU 31 -3.095 -16.144 -16.144 253 2HD2 LEU 31 2HD2 LEU 31 -3.529 -17.418 -17.418 254 3HD2 LEU 31 1HD2 LEU 31 -4.253 -17.389 -17.389 255 H GLU 32 H GLU 32 1.222 -17.806 -17.806 256 HA GLU 32 HA GLU 32 0.416 -20.055 -20.055 257 1HB GLU 32 2HB GLU 32 2.126 -19.305 -19.305 258 2HB GLU 32 1HB GLU 32 1.065 -18.000 -18.000 259 1HG GLU 32 2HG GLU 32 2.743 -17.151 -17.151 260 2HG GLU 32 1HG GLU 32 3.773 -18.557 -18.557 261 H GLN 33 H GLN 33 3.217 -19.442 -19.442 262 HA GLN 33 HA GLN 33 4.876 -21.540 -21.540 263 1HB GLN 33 2HB GLN 33 5.291 -19.551 -19.551 264 2HB GLN 33 1HB GLN 33 4.897 -20.817 -20.817 265 1HG GLN 33 2HG GLN 33 6.582 -22.273 -22.273 266 2HG GLN 33 1HG GLN 33 7.149 -20.741 -20.741 267 1HE2 GLN 33 2HE2 GLN 33 9.283 -20.589 -20.589 268 2HE2 GLN 33 1HE2 GLN 33 9.191 -20.771 -20.771 269 H LEU 34 H LEU 34 2.357 -21.401 -21.401 270 HA LEU 34 HA LEU 34 2.727 -24.193 -24.193 271 1HB LEU 34 2HB LEU 34 1.181 -21.901 -21.901 272 2HB LEU 34 1HB LEU 34 0.353 -23.451 -23.451 273 HG LEU 34 HG LEU 34 1.694 -22.986 -22.986 274 1HD1 LEU 34 3HD1 LEU 34 1.991 -25.321 -25.321 275 2HD1 LEU 34 2HD1 LEU 34 3.400 -25.103 -25.103 276 3HD1 LEU 34 1HD1 LEU 34 1.791 -25.236 -25.236 277 1HD2 LEU 34 2HD2 LEU 34 3.483 -21.805 -21.805 278 2HD2 LEU 34 1HD2 LEU 34 3.891 -22.347 -22.347 279 3HD2 LEU 34 3HD2 LEU 34 4.268 -23.367 -23.367 280 1HN NH2 35 1HT LEU 34 2.241 -25.219 -25.219 281 2HN NH2 35 2HT LEU 34 0.639 -25.326 -25.326 282 1H ACE 2 1HA ACE 2 -7.672 27.142 27.142 283 2H ACE 2 2HA ACE 2 -8.216 26.130 26.130 284 3H ACE 2 3HA ACE 2 -8.079 27.874 27.874 285 H CYS 3 H CYS 3 -6.217 24.926 24.926 286 HA CYS 3 HA CYS 3 -3.652 26.112 26.112 287 1HB CYS 3 2HB CYS 3 -4.617 23.249 23.249 288 2HB CYS 3 1HB CYS 3 -2.930 23.695 23.695 289 H GLY 4 H GLY 4 -5.699 24.036 24.036 290 1HA GLY 4 2HA GLY 4 -5.477 25.344 25.344 291 2HA GLY 4 1HA GLY 4 -4.006 24.378 24.378 292 H GLY 5 H GLY 5 -4.106 22.364 22.364 293 1HA GLY 5 2HA GLY 5 -6.631 20.870 20.870 294 2HA GLY 5 1HA GLY 5 -5.914 21.135 21.135 295 H MET 6 H MET 6 -4.091 20.637 20.637 296 HA MET 6 HA MET 6 -2.406 18.669 18.669 297 1HB MET 6 2HB MET 6 -1.691 18.248 18.248 298 2HB MET 6 1HB MET 6 -1.722 19.966 19.966 299 1HG MET 6 2HG MET 6 -2.886 20.068 20.068 300 2HG MET 6 1HG MET 6 -4.241 19.710 19.710 301 1HE MET 6 3HE MET 6 -3.721 19.334 19.334 302 2HE MET 6 2HE MET 6 -5.326 18.904 18.904 303 3HE MET 6 1HE MET 6 -4.432 17.769 17.769 304 H ARG 7 H ARG 7 -5.444 18.452 18.452 305 HA ARG 7 HA ARG 7 -5.339 15.647 15.647 306 1HB ARG 7 2HB ARG 7 -6.882 17.436 17.436 307 2HB ARG 7 1HB ARG 7 -7.898 17.189 17.189 308 1HG ARG 7 2HG ARG 7 -8.408 14.997 14.997 309 2HG ARG 7 1HG ARG 7 -6.928 14.789 14.789 310 1HD ARG 7 2HD ARG 7 -8.849 16.845 16.845 311 2HD ARG 7 1HD ARG 7 -9.333 15.163 15.163 312 HE ARG 7 HE ARG 7 -6.648 15.646 15.646 313 1HH1 ARG 7 1HH1 ARG 7 -10.032 15.860 15.860 314 2HH1 ARG 7 2HH1 ARG 7 -9.721 15.763 15.763 315 1HH2 ARG 7 1HH2 ARG 7 -6.287 15.520 15.520 316 2HH2 ARG 7 2HH2 ARG 7 -7.619 15.571 15.571 317 H ARG 8 H ARG 8 -6.434 17.622 17.622 318 HA ARG 8 HA ARG 8 -7.909 15.653 15.653 319 1HB ARG 8 2HB ARG 8 -6.384 18.058 18.058 320 2HB ARG 8 1HB ARG 8 -7.473 17.078 17.078 321 1HG ARG 8 2HG ARG 8 -9.197 17.533 17.533 322 2HG ARG 8 1HG ARG 8 -8.127 18.875 18.875 323 1HD ARG 8 2HD ARG 8 -8.275 19.373 19.373 324 2HD ARG 8 1HD ARG 8 -9.758 18.435 18.435 325 HE ARG 8 HE ARG 8 -9.952 20.259 20.259 326 1HH1 ARG 8 1HH1 ARG 8 -9.431 20.460 20.460 327 2HH1 ARG 8 2HH1 ARG 8 -10.195 22.005 22.005 328 1HH2 ARG 8 1HH2 ARG 8 -10.942 22.272 22.272 329 2HH2 ARG 8 2HH2 ARG 8 -11.046 23.023 23.023 330 H LYS 9 H LYS 9 -4.552 16.768 16.768 331 HA LYS 9 HA LYS 9 -3.861 14.844 14.844 332 1HB LYS 9 2HB LYS 9 -2.290 16.584 16.584 333 2HB LYS 9 1HB LYS 9 -1.466 15.331 15.331 334 1HG LYS 9 2HG LYS 9 -1.336 17.100 17.100 335 2HG LYS 9 1HG LYS 9 -2.855 16.366 16.366 336 1HD LYS 9 2HD LYS 9 -4.156 17.998 17.998 337 2HD LYS 9 1HD LYS 9 -2.818 18.504 18.504 338 1HE LYS 9 2HE LYS 9 -3.115 20.198 20.198 339 2HE LYS 9 1HE LYS 9 -1.632 19.319 19.319 340 1HZ LYS 9 1HZ LYS 9 -3.207 17.854 17.854 341 2HZ LYS 9 3HZ LYS 9 -4.247 19.191 19.191 342 3HZ LYS 9 2HZ LYS 9 -2.699 19.354 19.354 343 H ASN 10 H ASN 10 -3.495 14.874 14.874 344 HA ASN 10 HA ASN 10 -2.157 12.373 12.373 345 1HB ASN 10 2HB ASN 10 -3.561 14.187 14.187 346 2HB ASN 10 1HB ASN 10 -3.266 12.523 12.523 347 1HD2 ASN 10 2HD2 ASN 10 0.149 14.514 14.514 348 2HD2 ASN 10 1HD2 ASN 10 -1.196 14.529 14.529 349 H ASP 11 H ASP 11 -5.528 13.314 13.314 350 HA ASP 11 HA ASP 11 -6.713 10.927 10.927 351 1HB ASP 11 2HB ASP 11 -7.590 13.210 13.210 352 2HB ASP 11 1HB ASP 11 -8.556 11.735 11.735 353 H THR 12 H THR 12 -5.774 11.965 11.965 354 HA THR 12 HA THR 12 -6.673 9.649 9.649 355 HB THR 12 HB THR 12 -5.078 10.363 10.363 356 HG1 THR 12 HG1 THR 12 -3.858 12.192 12.192 357 1HG2 THR 12 3HG2 THR 12 -7.368 11.319 11.319 358 2HG2 THR 12 2HG2 THR 12 -6.707 12.615 12.615 359 3HG2 THR 12 1HG2 THR 12 -6.222 12.466 12.466 360 H HIS 13 H HIS 13 -3.706 10.430 10.430 361 HA HIS 13 HA HIS 13 -2.152 8.238 8.238 362 1HB HIS 13 2HB HIS 13 -1.988 10.091 10.091 363 2HB HIS 13 1HB HIS 13 -0.945 8.670 8.670 364 HD1 HIS 13 HD1 HIS 13 -0.014 8.488 8.488 365 HD2 HIS 13 HD2 HIS 13 -0.540 12.196 12.196 366 HE1 HIS 13 HE1 HIS 13 1.404 10.135 10.135 367 H GLN 14 H GLN 14 -4.392 8.680 8.680 368 HA GLN 14 HA GLN 14 -3.837 6.190 6.190 369 1HB GLN 14 2HB GLN 14 -4.987 8.201 8.201 370 2HB GLN 14 1HB GLN 14 -6.432 7.728 7.728 371 1HG GLN 14 2HG GLN 14 -6.791 5.863 5.863 372 2HG GLN 14 1HG GLN 14 -5.068 5.583 5.583 373 1HE2 GLN 14 2HE2 GLN 14 -7.145 7.943 7.943 374 2HE2 GLN 14 1HE2 GLN 14 -7.869 7.427 7.427 375 H GLN 15 H GLN 15 -6.037 7.230 7.230 376 HA GLN 15 HA GLN 15 -7.744 4.990 4.990 377 1HB GLN 15 2HB GLN 15 -7.938 7.228 7.228 378 2HB GLN 15 1HB GLN 15 -6.907 6.455 6.455 379 1HG GLN 15 2HG GLN 15 -9.295 4.957 4.957 380 2HG GLN 15 1HG GLN 15 -9.543 6.250 6.250 381 1HE2 GLN 15 2HE2 GLN 15 -7.872 4.512 4.512 382 2HE2 GLN 15 1HE2 GLN 15 -8.286 6.058 6.058 383 H ASP 16 H ASP 16 -4.849 5.684 5.684 384 HA ASP 16 HA ASP 16 -4.774 3.184 3.184 385 1HB ASP 16 2HB ASP 16 -3.443 5.410 5.410 386 2HB ASP 16 1HB ASP 16 -2.250 4.676 4.676 387 H ILE 17 H ILE 17 -3.284 4.349 4.349 388 HA ILE 17 HA ILE 17 -1.704 2.074 2.074 389 HB ILE 17 HB ILE 17 -2.822 4.333 4.333 390 1HG1 ILE 17 2HG1 ILE 17 0.023 3.358 3.358 391 2HG1 ILE 17 1HG1 ILE 17 -0.710 4.377 4.377 392 1HG2 ILE 17 1HG2 ILE 17 -1.610 1.784 1.784 393 2HG2 ILE 17 3HG2 ILE 17 -1.397 3.317 3.317 394 3HG2 ILE 17 2HG2 ILE 17 -3.017 2.670 2.670 395 1HD1 ILE 17 1HD1 ILE 17 -0.564 5.077 5.077 396 2HD1 ILE 17 3HD1 ILE 17 0.519 5.709 5.709 397 3HD1 ILE 17 2HD1 ILE 17 -1.201 6.104 6.104 398 H ASP 18 H ASP 18 -4.657 3.021 3.021 399 HA ASP 18 HA ASP 18 -5.177 0.712 0.712 400 1HB ASP 18 2HB ASP 18 -6.888 2.906 2.906 401 2HB ASP 18 1HB ASP 18 -7.719 1.434 1.434 402 H ASP 19 H ASP 19 -5.969 1.400 1.400 403 HA ASP 19 HA ASP 19 -7.558 -0.902 -0.902 404 1HB ASP 19 2HB ASP 19 -7.249 1.188 1.188 405 2HB ASP 19 1HB ASP 19 -5.801 0.377 0.377 406 H LEU 20 H LEU 20 -4.099 -0.252 -0.252 407 HA LEU 20 HA LEU 20 -3.413 -2.837 -2.837 408 1HB LEU 20 2HB LEU 20 -1.733 -0.693 -0.693 409 2HB LEU 20 1HB LEU 20 -1.080 -2.153 -2.153 410 HG LEU 20 HG LEU 20 -2.901 -0.313 -0.313 411 1HD1 LEU 20 1HD1 LEU 20 0.051 -0.051 -0.051 412 2HD1 LEU 20 3HD1 LEU 20 -0.643 0.543 0.543 413 3HD1 LEU 20 2HD1 LEU 20 -1.190 1.200 1.200 414 1HD2 LEU 20 2HD2 LEU 20 -2.284 -2.690 -2.690 415 2HD2 LEU 20 1HD2 LEU 20 -1.958 -1.404 -1.404 416 3HD2 LEU 20 3HD2 LEU 20 -0.640 -2.086 -2.086 417 H LYS 21 H LYS 21 -3.611 -1.350 -1.350 418 HA LYS 21 HA LYS 21 -2.366 -3.513 -3.513 419 1HB LYS 21 2HB LYS 21 -2.846 -0.986 -0.986 420 2HB LYS 21 1HB LYS 21 -4.307 -1.713 -1.713 421 1HG LYS 21 2HG LYS 21 -3.152 -2.932 -2.932 422 2HG LYS 21 1HG LYS 21 -1.734 -3.115 -3.115 423 1HD LYS 21 2HD LYS 21 -1.417 -0.564 -0.564 424 2HD LYS 21 1HD LYS 21 -2.537 -0.745 -0.745 425 1HE LYS 21 2HE LYS 21 -0.193 -2.609 -2.609 426 2HE LYS 21 1HE LYS 21 0.048 -0.989 -0.989 427 1HZ LYS 21 1HZ LYS 21 -1.820 -1.474 -1.474 428 2HZ LYS 21 3HZ LYS 21 -1.790 -3.083 -3.083 429 3HZ LYS 21 2HZ LYS 21 -0.435 -2.427 -2.427 430 H ARG 22 H ARG 22 -5.685 -2.598 -2.598 431 HA ARG 22 HA ARG 22 -7.013 -4.489 -4.489 432 1HB ARG 22 2HB ARG 22 -7.745 -2.975 -2.975 433 2HB ARG 22 1HB ARG 22 -8.799 -4.262 -4.262 434 1HG ARG 22 2HG ARG 22 -8.372 -2.977 -2.977 435 2HG ARG 22 1HG ARG 22 -8.200 -1.618 -1.618 436 1HD ARG 22 2HD ARG 22 -10.492 -1.586 -1.586 437 2HD ARG 22 1HD ARG 22 -10.399 -2.607 -2.607 438 HE ARG 22 HE ARG 22 -10.249 -4.150 -4.150 439 1HH1 ARG 22 1HH1 ARG 22 -12.464 -2.472 -2.472 440 2HH1 ARG 22 2HH1 ARG 22 -13.814 -3.462 -3.462 441 1HH2 ARG 22 1HH2 ARG 22 -12.035 -5.418 -5.418 442 2HH2 ARG 22 2HH2 ARG 22 -13.575 -5.116 -5.116 443 H GLN 23 H GLN 23 -5.790 -4.659 -4.659 444 HA GLN 23 HA GLN 23 -6.787 -7.272 -7.272 445 1HB GLN 23 2HB GLN 23 -5.739 -5.360 -5.360 446 2HB GLN 23 1HB GLN 23 -4.297 -6.354 -6.354 447 1HG GLN 23 2HG GLN 23 -6.840 -7.780 -7.780 448 2HG GLN 23 1HG GLN 23 -6.090 -6.863 -6.863 449 1HE2 GLN 23 2HE2 GLN 23 -3.026 -8.882 -8.882 450 2HE2 GLN 23 1HE2 GLN 23 -3.451 -7.240 -7.240 451 H ASN 24 H ASN 24 -3.859 -6.025 -6.025 452 HA ASN 24 HA ASN 24 -2.506 -8.584 -8.584 453 1HB ASN 24 2HB ASN 24 -1.909 -5.860 -5.860 454 2HB ASN 24 1HB ASN 24 -1.006 -7.255 -7.255 455 1HD2 ASN 24 2HD2 ASN 24 0.569 -5.750 -5.750 456 2HD2 ASN 24 1HD2 ASN 24 -0.017 -5.010 -5.010 457 H ALA 25 H ALA 25 -4.504 -6.709 -6.709 458 HA ALA 25 HA ALA 25 -3.942 -8.058 -8.058 459 1HB ALA 25 1HB ALA 25 -5.459 -5.935 -5.935 460 2HB ALA 25 3HB ALA 25 -6.731 -7.154 -7.154 461 3HB ALA 25 2HB ALA 25 -5.710 -6.894 -6.894 462 H LEU 26 H LEU 26 -6.295 -8.718 -8.718 463 HA LEU 26 HA LEU 26 -7.394 -11.020 -11.020 464 1HB LEU 26 2HB LEU 26 -7.767 -9.775 -9.775 465 2HB LEU 26 1HB LEU 26 -8.383 -11.396 -11.396 466 HG LEU 26 HG LEU 26 -8.974 -9.097 -9.097 467 1HD1 LEU 26 3HD1 LEU 26 -9.686 -8.857 -8.857 468 2HD1 LEU 26 2HD1 LEU 26 -10.962 -9.970 -9.970 469 3HD1 LEU 26 1HD1 LEU 26 -10.790 -8.409 -8.409 470 1HD2 LEU 26 3HD2 LEU 26 -9.911 -11.901 -11.901 471 2HD2 LEU 26 2HD2 LEU 26 -9.646 -11.032 -11.032 472 3HD2 LEU 26 1HD2 LEU 26 -11.099 -10.723 -10.723 473 H LEU 27 H LEU 27 -4.949 -10.387 -10.387 474 HA LEU 27 HA LEU 27 -4.622 -13.015 -13.015 475 1HB LEU 27 2HB LEU 27 -2.903 -10.567 -10.567 476 2HB LEU 27 1HB LEU 27 -2.168 -12.108 -12.108 477 HG LEU 27 HG LEU 27 -4.702 -11.091 -11.091 478 1HD1 LEU 27 1HD1 LEU 27 -1.822 -10.475 -10.475 479 2HD1 LEU 27 3HD1 LEU 27 -2.937 -10.656 -10.656 480 3HD1 LEU 27 2HD1 LEU 27 -3.235 -9.427 -9.427 481 1HD2 LEU 27 2HD2 LEU 27 -3.674 -13.576 -13.576 482 2HD2 LEU 27 1HD2 LEU 27 -4.476 -12.888 -12.888 483 3HD2 LEU 27 3HD2 LEU 27 -2.715 -12.883 -12.883 484 H GLU 28 H GLU 28 -2.710 -11.253 -11.253 485 HA GLU 28 HA GLU 28 -1.121 -13.422 -13.422 486 1HB GLU 28 2HB GLU 28 -0.739 -12.079 -12.079 487 2HB GLU 28 1HB GLU 28 -0.528 -11.148 -11.148 488 1HG GLU 28 2HG GLU 28 -1.940 -9.659 -9.659 489 2HG GLU 28 1HG GLU 28 -3.208 -10.792 -10.792 490 H GLN 29 H GLN 29 -4.343 -12.417 -12.417 491 HA GLN 29 HA GLN 29 -4.639 -13.892 -13.892 492 1HB GLN 29 2HB GLN 29 -6.501 -12.748 -12.748 493 2HB GLN 29 1HB GLN 29 -7.146 -13.961 -13.961 494 1HG GLN 29 2HG GLN 29 -6.345 -12.655 -12.655 495 2HG GLN 29 1HG GLN 29 -5.666 -11.447 -11.447 496 1HE2 GLN 29 2HE2 GLN 29 -8.768 -9.769 -9.769 497 2HE2 GLN 29 1HE2 GLN 29 -7.112 -9.759 -9.759 498 H GLN 30 H GLN 30 -4.973 -14.808 -14.808 499 HA GLN 30 HA GLN 30 -5.932 -17.474 -17.474 500 1HB GLN 30 2HB GLN 30 -6.368 -15.969 -15.969 501 2HB GLN 30 1HB GLN 30 -4.927 -16.814 -16.814 502 1HG GLN 30 2HG GLN 30 -5.959 -18.968 -18.968 503 2HG GLN 30 1HG GLN 30 -7.347 -18.214 -18.214 504 1HE2 GLN 30 2HE2 GLN 30 -9.032 -17.677 -17.677 505 2HE2 GLN 30 1HE2 GLN 30 -9.100 -17.750 -17.750 506 H VAL 31 H VAL 31 -2.953 -15.907 -15.907 507 HA VAL 31 HA VAL 31 -1.449 -18.233 -18.233 508 HB VAL 31 HB VAL 31 -0.418 -15.592 -15.592 509 1HG1 VAL 31 3HG1 VAL 31 0.845 -17.901 -17.901 510 2HG1 VAL 31 2HG1 VAL 31 1.591 -16.306 -16.306 511 3HG1 VAL 31 1HG1 VAL 31 1.320 -17.238 -17.238 512 1HG2 VAL 31 3HG2 VAL 31 -1.934 -15.862 -15.862 513 2HG2 VAL 31 2HG2 VAL 31 -0.634 -14.682 -14.682 514 3HG2 VAL 31 1HG2 VAL 31 -0.340 -16.219 -16.219 515 H ARG 32 H ARG 32 -2.115 -16.476 -16.476 516 HA ARG 32 HA ARG 32 -0.232 -17.824 -17.824 517 1HB ARG 32 2HB ARG 32 -2.658 -16.151 -16.151 518 2HB ARG 32 1HB ARG 32 -2.050 -17.131 -17.131 519 1HG ARG 32 2HG ARG 32 -0.087 -15.513 -15.513 520 2HG ARG 32 1HG ARG 32 -1.122 -14.676 -14.676 521 1HD ARG 32 2HD ARG 32 -0.192 -15.750 -15.750 522 2HD ARG 32 1HD ARG 32 0.225 -17.187 -17.187 523 HE ARG 32 HE ARG 32 1.774 -14.998 -14.998 524 1HH1 ARG 32 1HH1 ARG 32 1.438 -17.123 -17.123 525 2HH1 ARG 32 2HH1 ARG 32 3.100 -16.983 -16.983 526 1HH2 ARG 32 1HH2 ARG 32 3.934 -14.844 -14.844 527 2HH2 ARG 32 2HH2 ARG 32 4.504 -15.703 -15.703 528 H ALA 33 H ALA 33 -3.615 -18.439 -18.439 529 HA ALA 33 HA ALA 33 -3.914 -20.665 -20.665 530 1HB ALA 33 2HB ALA 33 -5.815 -19.292 -19.292 531 2HB ALA 33 1HB ALA 33 -5.536 -20.085 -20.085 532 3HB ALA 33 3HB ALA 33 -6.025 -21.036 -21.036 533 H LEU 34 H LEU 34 -2.923 -20.244 -20.244 534 HA LEU 34 HA LEU 34 -2.479 -23.165 -23.165 535 1HB LEU 34 2HB LEU 34 -3.245 -21.108 -21.108 536 2HB LEU 34 1HB LEU 34 -2.371 -22.558 -22.558 537 HG LEU 34 HG LEU 34 -4.154 -23.860 -23.860 538 1HD1 LEU 34 1HD1 LEU 34 -5.318 -21.085 -21.085 539 2HD1 LEU 34 3HD1 LEU 34 -6.377 -22.496 -22.496 540 3HD1 LEU 34 2HD1 LEU 34 -5.274 -22.207 -22.207 541 1HD2 LEU 34 3HD2 LEU 34 -4.749 -22.363 -22.363 542 2HD2 LEU 34 2HD2 LEU 34 -4.128 -24.006 -24.006 543 3HD2 LEU 34 1HD2 LEU 34 -5.792 -23.642 -23.642 544 1HN NH2 35 1HT LEU 34 -0.318 -23.131 -23.131 545 2HN NH2 35 2HT LEU 34 0.969 -22.384 -22.384 Start of MODEL 17 1 1H ACE 2 1HA ACE 2 6.391 27.418 27.418 2 2H ACE 2 2HA ACE 2 8.076 26.958 26.958 3 3H ACE 2 3HA ACE 2 7.456 28.450 28.450 4 H CYS 3 H CYS 3 6.107 25.159 25.159 5 HA CYS 3 HA CYS 3 5.264 25.268 25.268 6 1HB CYS 3 2HB CYS 3 5.297 23.151 23.151 7 2HB CYS 3 1HB CYS 3 4.975 22.701 22.701 8 H GLY 4 H GLY 4 5.947 23.787 23.787 9 1HA GLY 4 2HA GLY 4 8.478 22.423 22.423 10 2HA GLY 4 1HA GLY 4 8.583 23.918 23.918 11 H GLY 5 H GLY 5 6.859 20.831 20.831 12 1HA GLY 5 2HA GLY 5 7.113 19.954 19.954 13 2HA GLY 5 1HA GLY 5 5.747 21.062 21.062 14 H VAL 6 H VAL 6 4.256 20.704 20.704 15 HA VAL 6 HA VAL 6 2.968 18.226 18.226 16 HB VAL 6 HB VAL 6 1.803 20.229 20.229 17 1HG1 VAL 6 2HG1 VAL 6 3.816 20.802 20.802 18 2HG1 VAL 6 1HG1 VAL 6 3.046 19.711 19.711 19 3HG1 VAL 6 3HG1 VAL 6 2.189 21.146 21.146 20 1HG2 VAL 6 2HG2 VAL 6 1.765 17.786 17.786 21 2HG2 VAL 6 1HG2 VAL 6 0.721 18.109 18.109 22 3HG2 VAL 6 3HG2 VAL 6 0.563 19.074 19.074 23 H GLN 7 H GLN 7 5.415 19.275 19.275 24 HA GLN 7 HA GLN 7 5.243 17.158 17.158 25 1HB GLN 7 2HB GLN 7 7.464 19.007 19.007 26 2HB GLN 7 1HB GLN 7 7.763 17.698 17.698 27 1HG GLN 7 2HG GLN 7 5.683 18.605 18.605 28 2HG GLN 7 1HG GLN 7 5.917 20.063 20.063 29 1HE2 GLN 7 2HE2 GLN 7 8.515 21.221 21.221 30 2HE2 GLN 7 1HE2 GLN 7 7.322 21.571 21.571 31 H ALA 8 H ALA 8 7.089 17.516 17.516 32 HA ALA 8 HA ALA 8 8.540 15.102 15.102 33 1HB ALA 8 3HB ALA 8 7.661 16.808 16.808 34 2HB ALA 8 2HB ALA 8 8.576 15.319 15.319 35 3HB ALA 8 1HB ALA 8 9.274 16.644 16.644 36 H GLU 9 H GLU 9 5.402 15.867 15.867 37 HA GLU 9 HA GLU 9 4.934 13.212 13.212 38 1HB GLU 9 2HB GLU 9 3.289 15.696 15.696 39 2HB GLU 9 1HB GLU 9 2.469 14.158 14.158 40 1HG GLU 9 2HG GLU 9 2.842 14.873 14.873 41 2HG GLU 9 1HG GLU 9 4.267 13.873 13.873 42 H GLU 10 H GLU 10 4.228 14.953 14.953 43 HA GLU 10 HA GLU 10 2.391 13.032 13.032 44 1HB GLU 10 2HB GLU 10 2.583 15.430 15.430 45 2HB GLU 10 1HB GLU 10 4.093 14.988 14.988 46 1HG GLU 10 2HG GLU 10 3.028 13.615 13.615 47 2HG GLU 10 1HG GLU 10 1.621 13.365 13.365 48 H GLN 11 H GLN 11 5.870 13.595 13.595 49 HA GLN 11 HA GLN 11 6.392 11.669 11.669 50 1HB GLN 11 2HB GLN 11 7.990 13.170 13.170 51 2HB GLN 11 1HB GLN 11 8.703 11.657 11.657 52 1HG GLN 11 2HG GLN 11 9.431 13.452 13.452 53 2HG GLN 11 1HG GLN 11 8.315 12.413 12.413 54 1HE2 GLN 11 2HE2 GLN 11 7.448 16.280 16.280 55 2HE2 GLN 11 1HE2 GLN 11 8.992 15.624 15.624 56 H LYS 12 H LYS 12 5.977 11.426 11.426 57 HA LYS 12 HA LYS 12 6.989 8.758 8.758 58 1HB LYS 12 2HB LYS 12 6.581 10.576 10.576 59 2HB LYS 12 1HB LYS 12 4.951 9.901 9.901 60 1HG LYS 12 2HG LYS 12 6.041 8.577 8.577 61 2HG LYS 12 1HG LYS 12 6.208 7.597 7.597 62 1HD LYS 12 2HD LYS 12 8.461 8.209 8.209 63 2HD LYS 12 1HD LYS 12 8.310 9.628 9.628 64 1HE LYS 12 2HE LYS 12 7.726 7.839 7.839 65 2HE LYS 12 1HE LYS 12 8.584 6.741 6.741 66 1HZ LYS 12 2HZ LYS 12 10.351 8.602 8.602 67 2HZ LYS 12 1HZ LYS 12 9.597 9.107 9.107 68 3HZ LYS 12 3HZ LYS 12 10.266 7.551 7.551 69 H LEU 13 H LEU 13 3.864 10.183 10.183 70 HA LEU 13 HA LEU 13 2.341 7.784 7.784 71 1HB LEU 13 2HB LEU 13 1.835 10.493 10.493 72 2HB LEU 13 1HB LEU 13 0.754 9.184 9.184 73 HG LEU 13 HG LEU 13 1.403 9.396 9.396 74 1HD1 LEU 13 3HD1 LEU 13 -0.216 11.404 11.404 75 2HD1 LEU 13 2HD1 LEU 13 -0.612 11.038 11.038 76 3HD1 LEU 13 1HD1 LEU 13 0.974 11.693 11.693 77 1HD2 LEU 13 3HD2 LEU 13 -0.075 7.635 7.635 78 2HD2 LEU 13 2HD2 LEU 13 -0.932 8.665 8.665 79 3HD2 LEU 13 1HD2 LEU 13 -1.161 8.894 8.894 80 H ILE 14 H ILE 14 3.891 9.373 9.373 81 HA ILE 14 HA ILE 14 2.849 7.688 7.688 82 HB ILE 14 HB ILE 14 5.501 9.156 9.156 83 1HG1 ILE 14 2HG1 ILE 14 2.945 10.120 10.120 84 2HG1 ILE 14 1HG1 ILE 14 3.273 10.448 10.448 85 1HG2 ILE 14 2HG2 ILE 14 3.788 8.020 8.020 86 2HG2 ILE 14 1HG2 ILE 14 5.122 9.142 9.142 87 3HG2 ILE 14 3HG2 ILE 14 5.434 7.550 7.550 88 1HD1 ILE 14 3HD1 ILE 14 5.488 11.010 11.010 89 2HD1 ILE 14 2HD1 ILE 14 4.094 12.087 12.087 90 3HD1 ILE 14 1HD1 ILE 14 4.984 11.901 11.901 91 H SER 15 H SER 15 5.989 7.635 7.635 92 HA SER 15 HA SER 15 6.969 5.282 5.282 93 1HB SER 15 2HB SER 15 8.599 5.242 5.242 94 2HB SER 15 1HB SER 15 8.275 6.940 6.940 95 HG SER 15 HG SER 15 6.854 6.943 6.943 96 H GLU 16 H GLU 16 4.789 5.804 5.804 97 HA GLU 16 HA GLU 16 4.875 3.192 3.192 98 1HB GLU 16 2HB GLU 16 3.810 5.357 5.357 99 2HB GLU 16 1HB GLU 16 2.394 4.890 4.890 100 1HG GLU 16 2HG GLU 16 2.029 3.874 3.874 101 2HG GLU 16 1HG GLU 16 2.674 2.565 2.565 102 H GLU 17 H GLU 17 3.036 4.653 4.653 103 HA GLU 17 HA GLU 17 1.233 2.470 2.470 104 1HB GLU 17 2HB GLU 17 0.918 4.850 4.850 105 2HB GLU 17 1HB GLU 17 2.085 4.457 4.457 106 1HG GLU 17 2HG GLU 17 0.671 2.585 2.585 107 2HG GLU 17 1HG GLU 17 -0.492 2.945 2.945 108 H ASP 18 H ASP 18 4.308 3.429 3.429 109 HA ASP 18 HA ASP 18 4.417 1.401 1.401 110 1HB ASP 18 2HB ASP 18 5.909 3.470 3.470 111 2HB ASP 18 1HB ASP 18 6.832 2.559 2.559 112 H LEU 19 H LEU 19 5.486 1.516 1.516 113 HA LEU 19 HA LEU 19 6.851 -0.959 -0.959 114 1HB LEU 19 2HB LEU 19 6.796 0.923 0.923 115 2HB LEU 19 1HB LEU 19 5.341 0.115 0.115 116 HG LEU 19 HG LEU 19 7.735 -1.583 -1.583 117 1HD1 LEU 19 2HD1 LEU 19 8.537 0.474 0.474 118 2HD1 LEU 19 1HD1 LEU 19 7.441 0.011 0.011 119 3HD1 LEU 19 3HD1 LEU 19 8.771 -1.055 -1.055 120 1HD2 LEU 19 1HD2 LEU 19 5.301 -1.560 -1.560 121 2HD2 LEU 19 3HD2 LEU 19 6.006 -2.885 -2.885 122 3HD2 LEU 19 2HD2 LEU 19 6.722 -2.407 -2.407 123 H LEU 20 H LEU 20 3.470 -0.082 -0.082 124 HA LEU 20 HA LEU 20 2.541 -2.585 -2.585 125 1HB LEU 20 2HB LEU 20 1.290 -0.174 -0.174 126 2HB LEU 20 1HB LEU 20 0.356 -1.670 -1.670 127 HG LEU 20 HG LEU 20 1.716 -0.650 -0.650 128 1HD1 LEU 20 1HD1 LEU 20 0.023 0.990 0.990 129 2HD1 LEU 20 3HD1 LEU 20 -1.196 -0.190 -0.190 130 3HD1 LEU 20 2HD1 LEU 20 -0.193 0.591 0.591 131 1HD2 LEU 20 2HD2 LEU 20 0.829 -3.054 -3.054 132 2HD2 LEU 20 1HD2 LEU 20 0.272 -2.170 -2.170 133 3HD2 LEU 20 3HD2 LEU 20 -0.779 -2.332 -2.332 134 H ARG 21 H ARG 21 3.151 -1.294 -1.294 135 HA ARG 21 HA ARG 21 1.827 -3.309 -3.309 136 1HB ARG 21 2HB ARG 21 4.257 -1.688 -1.688 137 2HB ARG 21 1HB ARG 21 3.160 -2.540 -2.540 138 1HG ARG 21 2HG ARG 21 1.373 -1.036 -1.036 139 2HG ARG 21 1HG ARG 21 2.779 0.027 0.027 140 1HD ARG 21 2HD ARG 21 2.872 -0.719 -0.719 141 2HD ARG 21 1HD ARG 21 1.136 -0.817 -0.817 142 HE ARG 21 HE ARG 21 1.078 1.500 1.500 143 1HH1 ARG 21 1HH1 ARG 21 4.388 0.384 0.384 144 2HH1 ARG 21 2HH1 ARG 21 5.051 1.978 1.978 145 1HH2 ARG 21 1HH2 ARG 21 1.985 3.563 3.563 146 2HH2 ARG 21 2HH2 ARG 21 3.702 3.764 3.764 147 H LYS 22 H LYS 22 5.068 -3.039 -3.039 148 HA LYS 22 HA LYS 22 6.225 -5.277 -5.277 149 1HB LYS 22 2HB LYS 22 6.818 -3.747 -3.747 150 2HB LYS 22 1HB LYS 22 7.652 -5.272 -5.272 151 1HG LYS 22 2HG LYS 22 8.422 -4.443 -4.443 152 2HG LYS 22 1HG LYS 22 7.569 -2.922 -2.922 153 1HD LYS 22 2HD LYS 22 9.098 -2.174 -2.174 154 2HD LYS 22 1HD LYS 22 9.464 -3.797 -3.797 155 1HE LYS 22 2HE LYS 22 11.369 -2.801 -2.801 156 2HE LYS 22 1HE LYS 22 10.758 -4.264 -4.264 157 1HZ LYS 22 3HZ LYS 22 9.798 -1.573 -1.573 158 2HZ LYS 22 2HZ LYS 22 11.169 -2.274 -2.274 159 3HZ LYS 22 1HZ LYS 22 9.653 -3.027 -3.027 160 H ARG 23 H ARG 23 4.424 -4.934 -4.934 161 HA ARG 23 HA ARG 23 4.733 -7.590 -7.590 162 1HB ARG 23 2HB ARG 23 3.862 -5.664 -5.664 163 2HB ARG 23 1HB ARG 23 2.344 -5.798 -5.798 164 1HG ARG 23 2HG ARG 23 1.886 -7.150 -7.150 165 2HG ARG 23 1HG ARG 23 2.522 -8.342 -8.342 166 1HD ARG 23 2HD ARG 23 4.637 -8.388 -8.388 167 2HD ARG 23 1HD ARG 23 4.337 -6.881 -6.881 168 HE ARG 23 HE ARG 23 2.491 -8.980 -8.980 169 1HH1 ARG 23 1HH1 ARG 23 5.660 -7.619 -7.619 170 2HH1 ARG 23 2HH1 ARG 23 5.756 -8.264 -8.264 171 1HH2 ARG 23 1HH2 ARG 23 2.658 -9.801 -9.801 172 2HH2 ARG 23 2HH2 ARG 23 4.072 -9.489 -9.489 173 H ARG 24 H ARG 24 2.471 -6.078 -6.078 174 HA ARG 24 HA ARG 24 0.605 -8.191 -8.191 175 1HB ARG 24 2HB ARG 24 0.531 -5.741 -5.741 176 2HB ARG 24 1HB ARG 24 1.267 -6.483 -6.483 177 1HG ARG 24 2HG ARG 24 -0.617 -7.674 -7.674 178 2HG ARG 24 1HG ARG 24 -1.060 -7.917 -7.917 179 1HD ARG 24 2HD ARG 24 -2.220 -5.940 -5.940 180 2HD ARG 24 1HD ARG 24 -1.165 -5.125 -5.125 181 HE ARG 24 HE ARG 24 -3.618 -6.430 -6.430 182 1HH1 ARG 24 1HH1 ARG 24 -0.379 -5.939 -5.939 183 2HH1 ARG 24 2HH1 ARG 24 -0.859 -6.132 -6.132 184 1HH2 ARG 24 1HH2 ARG 24 -4.200 -6.673 -6.673 185 2HH2 ARG 24 2HH2 ARG 24 -3.004 -6.543 -6.543 186 H GLU 25 H GLU 25 3.364 -7.346 -7.346 187 HA GLU 25 HA GLU 25 3.164 -9.675 -9.675 188 1HB GLU 25 2HB GLU 25 5.370 -7.675 -7.675 189 2HB GLU 25 1HB GLU 25 5.590 -9.066 -9.066 190 1HG GLU 25 2HG GLU 25 3.481 -8.328 -8.328 191 2HG GLU 25 1HG GLU 25 3.569 -6.830 -6.830 192 H GLN 26 H GLN 26 4.922 -8.887 -8.887 193 HA GLN 26 HA GLN 26 6.646 -11.116 -11.116 194 1HB GLN 26 2HB GLN 26 6.670 -9.031 -9.031 195 2HB GLN 26 1HB GLN 26 5.434 -9.853 -9.853 196 1HG GLN 26 2HG GLN 26 6.975 -11.817 -11.817 197 2HG GLN 26 1HG GLN 26 8.221 -10.875 -10.875 198 1HE2 GLN 26 2HE2 GLN 26 8.298 -8.467 -8.467 199 2HE2 GLN 26 1HE2 GLN 26 8.065 -8.385 -8.385 200 H LEU 27 H LEU 27 3.327 -10.653 -10.653 201 HA LEU 27 HA LEU 27 3.044 -13.109 -13.109 202 1HB LEU 27 2HB LEU 27 1.024 -11.321 -11.321 203 2HB LEU 27 1HB LEU 27 0.572 -12.763 -12.763 204 HG LEU 27 HG LEU 27 2.396 -10.765 -10.765 205 1HD1 LEU 27 1HD1 LEU 27 -0.622 -10.509 -10.509 206 2HD1 LEU 27 3HD1 LEU 27 0.427 -9.529 -9.529 207 3HD1 LEU 27 2HD1 LEU 27 0.547 -9.412 -9.412 208 1HD2 LEU 27 2HD2 LEU 27 0.227 -12.670 -12.670 209 2HD2 LEU 27 1HD2 LEU 27 1.967 -12.841 -12.841 210 3HD2 LEU 27 3HD2 LEU 27 1.084 -11.558 -11.558 211 H LYS 28 H LYS 28 2.141 -12.175 -12.175 212 HA LYS 28 HA LYS 28 1.240 -14.728 -14.728 213 1HB LYS 28 2HB LYS 28 0.990 -12.404 -12.404 214 2HB LYS 28 1HB LYS 28 2.529 -12.819 -12.819 215 1HG LYS 28 2HG LYS 28 1.489 -15.020 -15.020 216 2HG LYS 28 1HG LYS 28 -0.059 -14.385 -14.385 217 1HD LYS 28 2HD LYS 28 0.240 -12.441 -12.441 218 2HD LYS 28 1HD LYS 28 1.702 -13.211 -13.211 219 1HE LYS 28 2HE LYS 28 -1.020 -14.541 -14.541 220 2HE LYS 28 1HE LYS 28 -0.364 -13.658 -13.658 221 1HZ LYS 28 2HZ LYS 28 1.594 -15.158 -15.158 222 2HZ LYS 28 1HZ LYS 28 0.773 -16.076 -16.076 223 3HZ LYS 28 3HZ LYS 28 0.145 -15.948 -15.948 224 H HIS 29 H HIS 29 4.409 -13.175 -13.175 225 HA HIS 29 HA HIS 29 5.734 -15.178 -15.178 226 1HB HIS 29 2HB HIS 29 6.756 -13.124 -13.124 227 2HB HIS 29 1HB HIS 29 7.818 -14.205 -14.205 228 HD1 HIS 29 HD1 HIS 29 6.263 -14.176 -14.176 229 HD2 HIS 29 HD2 HIS 29 7.249 -10.765 -10.765 230 HE1 HIS 29 HE1 HIS 29 6.266 -12.249 -12.249 231 H LYS 30 H LYS 30 4.989 -14.816 -14.816 232 HA LYS 30 HA LYS 30 6.743 -16.783 -16.783 233 1HB LYS 30 2HB LYS 30 5.297 -15.037 -15.037 234 2HB LYS 30 1HB LYS 30 4.029 -16.260 -16.260 235 1HG LYS 30 2HG LYS 30 5.000 -16.955 -16.955 236 2HG LYS 30 1HG LYS 30 6.062 -17.814 -17.814 237 1HD LYS 30 2HD LYS 30 7.620 -15.864 -15.864 238 2HD LYS 30 1HD LYS 30 6.587 -15.103 -15.103 239 1HE LYS 30 2HE LYS 30 7.976 -17.783 -17.783 240 2HE LYS 30 1HE LYS 30 8.469 -16.279 -16.279 241 1HZ LYS 30 2HZ LYS 30 6.264 -16.199 -16.199 242 2HZ LYS 30 1HZ LYS 30 5.907 -17.724 -17.724 243 3HZ LYS 30 3HZ LYS 30 7.168 -17.562 -17.562 244 H LEU 31 H LEU 31 3.486 -16.945 -16.945 245 HA LEU 31 HA LEU 31 3.091 -19.721 -19.721 246 1HB LEU 31 2HB LEU 31 1.310 -17.888 -17.888 247 2HB LEU 31 1HB LEU 31 1.634 -18.299 -18.299 248 HG LEU 31 HG LEU 31 1.293 -20.754 -20.754 249 1HD1 LEU 31 2HD1 LEU 31 1.289 -19.805 -19.805 250 2HD1 LEU 31 1HD1 LEU 31 -0.434 -19.619 -19.619 251 3HD1 LEU 31 3HD1 LEU 31 0.320 -21.209 -21.209 252 1HD2 LEU 31 3HD2 LEU 31 -1.027 -18.795 -18.795 253 2HD2 LEU 31 2HD2 LEU 31 -0.311 -19.517 -19.517 254 3HD2 LEU 31 1HD2 LEU 31 -1.168 -20.529 -20.529 255 H GLU 32 H GLU 32 3.761 -17.953 -17.953 256 HA GLU 32 HA GLU 32 4.512 -20.493 -20.493 257 1HB GLU 32 2HB GLU 32 4.530 -19.130 -19.130 258 2HB GLU 32 1HB GLU 32 2.964 -19.153 -19.153 259 1HG GLU 32 2HG GLU 32 3.085 -16.941 -16.941 260 2HG GLU 32 1HG GLU 32 4.838 -16.984 -16.984 261 H GLN 33 H GLN 33 6.237 -19.429 -19.429 262 HA GLN 33 HA GLN 33 8.364 -17.888 -17.888 263 1HB GLN 33 2HB GLN 33 9.699 -18.900 -18.900 264 2HB GLN 33 1HB GLN 33 8.156 -18.225 -18.225 265 1HG GLN 33 2HG GLN 33 7.146 -20.396 -20.396 266 2HG GLN 33 1HG GLN 33 8.509 -21.146 -21.146 267 1HE2 GLN 33 2HE2 GLN 33 8.646 -21.126 -21.126 268 2HE2 GLN 33 1HE2 GLN 33 7.242 -21.115 -21.115 269 H LEU 34 H LEU 34 7.614 -21.297 -21.297 270 HA LEU 34 HA LEU 34 9.772 -21.603 -21.603 271 1HB LEU 34 2HB LEU 34 9.578 -23.116 -23.116 272 2HB LEU 34 1HB LEU 34 10.256 -23.895 -23.895 273 HG LEU 34 HG LEU 34 11.196 -21.209 -21.209 274 1HD1 LEU 34 2HD1 LEU 34 12.068 -24.018 -24.018 275 2HD1 LEU 34 1HD1 LEU 34 13.241 -22.703 -22.703 276 3HD1 LEU 34 3HD1 LEU 34 11.844 -22.656 -22.656 277 1HD2 LEU 34 2HD2 LEU 34 11.921 -23.050 -23.050 278 2HD2 LEU 34 1HD2 LEU 34 11.973 -21.289 -21.289 279 3HD2 LEU 34 3HD2 LEU 34 13.248 -22.237 -22.237 280 1HN NH2 35 1HT LEU 34 6.786 -21.574 -21.574 281 2HN NH2 35 2HT LEU 34 6.344 -23.084 -23.084 282 1H ACE 2 1HA ACE 2 -1.245 26.051 26.051 283 2H ACE 2 2HA ACE 2 -0.757 27.745 27.745 284 3H ACE 2 3HA ACE 2 0.289 26.552 26.552 285 H CYS 3 H CYS 3 -0.039 24.506 24.506 286 HA CYS 3 HA CYS 3 0.968 25.688 25.688 287 1HB CYS 3 2HB CYS 3 2.889 24.089 24.089 288 2HB CYS 3 1HB CYS 3 3.013 25.313 25.313 289 H GLY 4 H GLY 4 -1.480 24.324 24.324 290 1HA GLY 4 2HA GLY 4 -2.530 22.975 22.975 291 2HA GLY 4 1HA GLY 4 -1.212 21.837 21.837 292 H GLY 5 H GLY 5 -3.692 20.840 20.840 293 1HA GLY 5 2HA GLY 5 -4.979 20.956 20.956 294 2HA GLY 5 1HA GLY 5 -5.121 19.636 19.636 295 H MET 6 H MET 6 -3.754 20.683 20.683 296 HA MET 6 HA MET 6 -1.726 18.629 18.629 297 1HB MET 6 2HB MET 6 -2.902 20.447 20.447 298 2HB MET 6 1HB MET 6 -1.509 19.391 19.391 299 1HG MET 6 2HG MET 6 -0.449 20.587 20.587 300 2HG MET 6 1HG MET 6 -1.745 21.773 21.773 301 1HE MET 6 1HE MET 6 -2.207 23.246 23.246 302 2HE MET 6 3HE MET 6 -2.306 21.959 21.959 303 3HE MET 6 2HE MET 6 -1.315 23.384 23.384 304 H ARG 7 H ARG 7 -4.655 19.287 19.287 305 HA ARG 7 HA ARG 7 -4.750 16.735 16.735 306 1HB ARG 7 2HB ARG 7 -6.058 19.016 19.016 307 2HB ARG 7 1HB ARG 7 -7.300 18.202 18.202 308 1HG ARG 7 2HG ARG 7 -7.361 16.338 16.338 309 2HG ARG 7 1HG ARG 7 -5.893 16.867 16.867 310 1HD ARG 7 2HD ARG 7 -7.079 18.900 18.900 311 2HD ARG 7 1HD ARG 7 -8.548 18.328 18.328 312 HE ARG 7 HE ARG 7 -8.858 16.855 16.855 313 1HH1 ARG 7 1HH1 ARG 7 -5.575 18.065 18.065 314 2HH1 ARG 7 2HH1 ARG 7 -5.208 17.349 17.349 315 1HH2 ARG 7 1HH2 ARG 7 -8.339 15.938 15.938 316 2HH2 ARG 7 2HH2 ARG 7 -6.760 16.155 16.155 317 H ARG 8 H ARG 8 -6.037 17.985 17.985 318 HA ARG 8 HA ARG 8 -7.833 15.882 15.882 319 1HB ARG 8 2HB ARG 8 -6.454 18.006 18.006 320 2HB ARG 8 1HB ARG 8 -7.141 16.645 16.645 321 1HG ARG 8 2HG ARG 8 -8.986 18.046 18.046 322 2HG ARG 8 1HG ARG 8 -9.233 17.113 17.113 323 1HD ARG 8 2HD ARG 8 -9.427 19.236 19.236 324 2HD ARG 8 1HD ARG 8 -7.687 19.018 19.018 325 HE ARG 8 HE ARG 8 -7.402 20.697 20.697 326 1HH1 ARG 8 1HH1 ARG 8 -10.644 19.407 19.407 327 2HH1 ARG 8 2HH1 ARG 8 -11.129 20.581 20.581 328 1HH2 ARG 8 1HH2 ARG 8 -8.078 22.211 22.211 329 2HH2 ARG 8 2HH2 ARG 8 -9.691 22.155 22.155 330 H LYS 9 H LYS 9 -4.488 16.439 16.439 331 HA LYS 9 HA LYS 9 -4.207 13.985 13.985 332 1HB LYS 9 2HB LYS 9 -2.681 16.153 16.153 333 2HB LYS 9 1HB LYS 9 -1.838 15.237 15.237 334 1HG LYS 9 2HG LYS 9 -1.467 13.385 13.385 335 2HG LYS 9 1HG LYS 9 -2.484 14.131 14.131 336 1HD LYS 9 2HD LYS 9 -0.907 15.797 15.797 337 2HD LYS 9 1HD LYS 9 -0.091 15.606 15.606 338 1HE LYS 9 2HE LYS 9 1.391 14.528 14.528 339 2HE LYS 9 1HE LYS 9 0.411 13.180 13.180 340 1HZ LYS 9 1HZ LYS 9 -1.062 13.778 13.778 341 2HZ LYS 9 3HZ LYS 9 0.333 14.546 14.546 342 3HZ LYS 9 2HZ LYS 9 0.361 12.883 12.883 343 H ASN 10 H ASN 10 -3.716 14.906 14.906 344 HA ASN 10 HA ASN 10 -2.376 12.533 12.533 345 1HB ASN 10 2HB ASN 10 -3.785 14.774 14.774 346 2HB ASN 10 1HB ASN 10 -3.459 13.299 13.299 347 1HD2 ASN 10 2HD2 ASN 10 -0.400 15.796 15.796 348 2HD2 ASN 10 1HD2 ASN 10 -1.981 16.112 16.112 349 H ASP 11 H ASP 11 -5.755 13.463 13.463 350 HA ASP 11 HA ASP 11 -6.827 11.218 11.218 351 1HB ASP 11 2HB ASP 11 -7.920 13.334 13.334 352 2HB ASP 11 1HB ASP 11 -8.887 11.882 11.882 353 H THR 12 H THR 12 -6.038 11.882 11.882 354 HA THR 12 HA THR 12 -7.218 9.516 9.516 355 HB THR 12 HB THR 12 -5.806 10.002 10.002 356 HG1 THR 12 HG1 THR 12 -4.151 11.259 11.259 357 1HG2 THR 12 1HG2 THR 12 -8.007 11.271 11.271 358 2HG2 THR 12 3HG2 THR 12 -6.899 12.639 12.639 359 3HG2 THR 12 2HG2 THR 12 -7.112 11.798 11.798 360 H HIS 13 H HIS 13 -4.038 10.329 10.329 361 HA HIS 13 HA HIS 13 -2.654 8.017 8.017 362 1HB HIS 13 2HB HIS 13 -2.250 9.968 9.968 363 2HB HIS 13 1HB HIS 13 -1.226 8.538 8.538 364 HD1 HIS 13 HD1 HIS 13 -0.446 8.258 8.258 365 HD2 HIS 13 HD2 HIS 13 -1.058 12.064 12.064 366 HE1 HIS 13 HE1 HIS 13 0.795 9.872 9.872 367 H GLN 14 H GLN 14 -4.709 8.681 8.681 368 HA GLN 14 HA GLN 14 -4.112 6.278 6.278 369 1HB GLN 14 2HB GLN 14 -6.245 8.373 8.373 370 2HB GLN 14 1HB GLN 14 -6.463 6.851 6.851 371 1HG GLN 14 2HG GLN 14 -3.989 8.584 8.584 372 2HG GLN 14 1HG GLN 14 -5.338 8.633 8.633 373 1HE2 GLN 14 2HE2 GLN 14 -4.477 5.570 5.570 374 2HE2 GLN 14 1HE2 GLN 14 -5.674 6.759 6.759 375 H GLN 15 H GLN 15 -6.507 7.196 7.196 376 HA GLN 15 HA GLN 15 -8.181 4.933 4.933 377 1HB GLN 15 2HB GLN 15 -8.422 7.169 7.169 378 2HB GLN 15 1HB GLN 15 -7.672 6.205 6.205 379 1HG GLN 15 2HG GLN 15 -9.429 4.422 4.422 380 2HG GLN 15 1HG GLN 15 -10.251 5.639 5.639 381 1HE2 GLN 15 2HE2 GLN 15 -10.472 5.822 5.822 382 2HE2 GLN 15 1HE2 GLN 15 -9.571 4.610 4.610 383 H ASP 16 H ASP 16 -5.519 5.604 5.604 384 HA ASP 16 HA ASP 16 -5.516 3.064 3.064 385 1HB ASP 16 2HB ASP 16 -4.250 5.319 5.319 386 2HB ASP 16 1HB ASP 16 -2.950 4.560 4.560 387 H ILE 17 H ILE 17 -3.837 4.332 4.332 388 HA ILE 17 HA ILE 17 -2.141 2.125 2.125 389 HB ILE 17 HB ILE 17 -3.232 4.363 4.363 390 1HG1 ILE 17 2HG1 ILE 17 -0.370 3.529 3.529 391 2HG1 ILE 17 1HG1 ILE 17 -1.254 4.494 4.494 392 1HG2 ILE 17 1HG2 ILE 17 -1.835 1.879 1.879 393 2HG2 ILE 17 3HG2 ILE 17 -1.576 3.426 3.426 394 3HG2 ILE 17 2HG2 ILE 17 -3.198 2.741 2.741 395 1HD1 ILE 17 1HD1 ILE 17 -1.806 6.102 6.102 396 2HD1 ILE 17 3HD1 ILE 17 -0.643 5.213 5.213 397 3HD1 ILE 17 2HD1 ILE 17 -0.106 6.051 6.051 398 H ASP 18 H ASP 18 -4.937 3.017 3.017 399 HA ASP 18 HA ASP 18 -5.292 0.669 0.669 400 1HB ASP 18 2HB ASP 18 -7.059 2.926 2.926 401 2HB ASP 18 1HB ASP 18 -7.887 1.444 1.444 402 H ASP 19 H ASP 19 -6.181 1.357 1.357 403 HA ASP 19 HA ASP 19 -7.923 -0.918 -0.918 404 1HB ASP 19 2HB ASP 19 -7.977 1.197 1.197 405 2HB ASP 19 1HB ASP 19 -6.521 0.595 0.595 406 H LEU 20 H LEU 20 -4.509 -0.249 -0.249 407 HA LEU 20 HA LEU 20 -3.922 -2.644 -2.644 408 1HB LEU 20 2HB LEU 20 -2.219 -0.636 -0.636 409 2HB LEU 20 1HB LEU 20 -1.531 -2.084 -2.084 410 HG LEU 20 HG LEU 20 -3.310 -0.223 -0.223 411 1HD1 LEU 20 2HD1 LEU 20 -0.436 0.073 0.073 412 2HD1 LEU 20 1HD1 LEU 20 -0.894 0.482 0.482 413 3HD1 LEU 20 3HD1 LEU 20 -1.651 1.317 1.317 414 1HD2 LEU 20 3HD2 LEU 20 -1.438 -2.501 -2.501 415 2HD2 LEU 20 2HD2 LEU 20 -3.029 -2.173 -2.173 416 3HD2 LEU 20 1HD2 LEU 20 -1.626 -1.253 -1.253 417 H LYS 21 H LYS 21 -3.969 -1.705 -1.705 418 HA LYS 21 HA LYS 21 -2.648 -4.025 -4.025 419 1HB LYS 21 2HB LYS 21 -4.372 -1.889 -1.889 420 2HB LYS 21 1HB LYS 21 -3.918 -3.311 -3.311 421 1HG LYS 21 2HG LYS 21 -1.534 -2.854 -2.854 422 2HG LYS 21 1HG LYS 21 -1.993 -1.424 -1.424 423 1HD LYS 21 2HD LYS 21 -2.695 -0.255 -0.255 424 2HD LYS 21 1HD LYS 21 -2.956 -1.730 -1.730 425 1HE LYS 21 2HE LYS 21 -0.965 -0.950 -0.950 426 2HE LYS 21 1HE LYS 21 -0.361 -2.042 -2.042 427 1HZ LYS 21 3HZ LYS 21 -0.857 0.786 0.786 428 2HZ LYS 21 2HZ LYS 21 0.574 0.343 0.343 429 3HZ LYS 21 1HZ LYS 21 0.217 -0.307 -0.307 430 H ARG 22 H ARG 22 -6.069 -3.100 -3.100 431 HA ARG 22 HA ARG 22 -7.189 -5.411 -5.411 432 1HB ARG 22 2HB ARG 22 -9.231 -4.812 -4.812 433 2HB ARG 22 1HB ARG 22 -8.558 -3.450 -3.450 434 1HG ARG 22 2HG ARG 22 -7.501 -2.596 -2.596 435 2HG ARG 22 1HG ARG 22 -7.961 -4.030 -4.030 436 1HD ARG 22 2HD ARG 22 -10.394 -3.286 -3.286 437 2HD ARG 22 1HD ARG 22 -9.617 -1.707 -1.707 438 HE ARG 22 HE ARG 22 -8.995 -2.800 -2.800 439 1HH1 ARG 22 1HH1 ARG 22 -11.974 -2.224 -2.224 440 2HH1 ARG 22 2HH1 ARG 22 -12.911 -2.018 -2.018 441 1HH2 ARG 22 1HH2 ARG 22 -10.254 -2.522 -2.522 442 2HH2 ARG 22 2HH2 ARG 22 -11.947 -2.183 -2.183 443 H GLN 23 H GLN 23 -5.952 -4.769 -4.769 444 HA GLN 23 HA GLN 23 -7.024 -7.182 -7.182 445 1HB GLN 23 2HB GLN 23 -6.481 -5.116 -5.116 446 2HB GLN 23 1HB GLN 23 -4.771 -5.449 -5.449 447 1HG GLN 23 2HG GLN 23 -5.392 -6.385 -6.385 448 2HG GLN 23 1HG GLN 23 -5.096 -7.711 -7.711 449 1HE2 GLN 23 2HE2 GLN 23 -8.236 -8.935 -8.935 450 2HE2 GLN 23 1HE2 GLN 23 -6.554 -9.147 -9.147 451 H ASN 24 H ASN 24 -3.836 -6.085 -6.085 452 HA ASN 24 HA ASN 24 -2.433 -8.466 -8.466 453 1HB ASN 24 2HB ASN 24 -1.934 -6.245 -6.245 454 2HB ASN 24 1HB ASN 24 -0.844 -7.623 -7.623 455 1HD2 ASN 24 2HD2 ASN 24 0.190 -4.836 -4.836 456 2HD2 ASN 24 1HD2 ASN 24 -0.142 -4.861 -4.861 457 H ALA 25 H ALA 25 -4.371 -7.456 -7.456 458 HA ALA 25 HA ALA 25 -3.595 -9.554 -9.554 459 1HB ALA 25 2HB ALA 25 -4.690 -7.507 -7.507 460 2HB ALA 25 1HB ALA 25 -6.156 -7.936 -7.936 461 3HB ALA 25 3HB ALA 25 -5.610 -8.941 -8.941 462 H LEU 26 H LEU 26 -6.010 -9.235 -9.235 463 HA LEU 26 HA LEU 26 -7.458 -11.618 -11.618 464 1HB LEU 26 2HB LEU 26 -8.063 -9.538 -9.538 465 2HB LEU 26 1HB LEU 26 -7.418 -10.619 -10.619 466 HG LEU 26 HG LEU 26 -9.334 -11.764 -11.764 467 1HD1 LEU 26 2HD1 LEU 26 -10.069 -9.904 -9.904 468 2HD1 LEU 26 1HD1 LEU 26 -11.206 -11.050 -11.050 469 3HD1 LEU 26 3HD1 LEU 26 -10.523 -9.759 -9.759 470 1HD2 LEU 26 3HD2 LEU 26 -8.061 -12.918 -12.918 471 2HD2 LEU 26 2HD2 LEU 26 -9.762 -13.296 -13.296 472 3HD2 LEU 26 1HD2 LEU 26 -9.300 -12.155 -12.155 473 H LEU 27 H LEU 27 -4.782 -10.827 -10.827 474 HA LEU 27 HA LEU 27 -4.655 -13.297 -13.297 475 1HB LEU 27 2HB LEU 27 -2.442 -11.327 -11.327 476 2HB LEU 27 1HB LEU 27 -2.327 -12.646 -12.646 477 HG LEU 27 HG LEU 27 -4.413 -10.452 -10.452 478 1HD1 LEU 27 2HD1 LEU 27 -1.748 -10.767 -10.767 479 2HD1 LEU 27 1HD1 LEU 27 -3.014 -9.674 -9.674 480 3HD1 LEU 27 3HD1 LEU 27 -2.267 -9.427 -9.427 481 1HD2 LEU 27 1HD2 LEU 27 -3.708 -12.861 -12.861 482 2HD2 LEU 27 3HD2 LEU 27 -5.296 -12.200 -12.200 483 3HD2 LEU 27 2HD2 LEU 27 -4.296 -11.425 -11.425 484 H GLU 28 H GLU 28 -2.849 -12.101 -12.101 485 HA GLU 28 HA GLU 28 -1.362 -14.428 -14.428 486 1HB GLU 28 2HB GLU 28 -1.111 -13.521 -13.521 487 2HB GLU 28 1HB GLU 28 -0.803 -12.309 -12.309 488 1HG GLU 28 2HG GLU 28 -3.014 -11.359 -11.359 489 2HG GLU 28 1HG GLU 28 -3.466 -12.657 -12.657 490 H GLN 29 H GLN 29 -4.638 -13.525 -13.525 491 HA GLN 29 HA GLN 29 -5.159 -15.423 -15.423 492 1HB GLN 29 2HB GLN 29 -6.632 -13.459 -13.459 493 2HB GLN 29 1HB GLN 29 -7.253 -14.683 -14.683 494 1HG GLN 29 2HG GLN 29 -8.711 -15.042 -15.042 495 2HG GLN 29 1HG GLN 29 -7.401 -16.094 -16.094 496 1HE2 GLN 29 2HE2 GLN 29 -6.423 -13.959 -13.959 497 2HE2 GLN 29 1HE2 GLN 29 -5.921 -15.230 -15.230 498 H GLN 30 H GLN 30 -5.585 -15.616 -15.616 499 HA GLN 30 HA GLN 30 -6.539 -18.309 -18.309 500 1HB GLN 30 2HB GLN 30 -6.626 -16.430 -16.430 501 2HB GLN 30 1HB GLN 30 -5.115 -17.187 -17.187 502 1HG GLN 30 2HG GLN 30 -6.565 -18.535 -18.535 503 2HG GLN 30 1HG GLN 30 -6.585 -19.408 -19.408 504 1HE2 GLN 30 2HE2 GLN 30 -10.093 -19.036 -19.036 505 2HE2 GLN 30 1HE2 GLN 30 -8.776 -20.108 -20.108 506 H VAL 31 H VAL 31 -3.379 -16.802 -16.802 507 HA VAL 31 HA VAL 31 -1.935 -19.139 -19.139 508 HB VAL 31 HB VAL 31 -0.913 -16.715 -16.715 509 1HG1 VAL 31 1HG1 VAL 31 0.540 -18.798 -18.798 510 2HG1 VAL 31 3HG1 VAL 31 0.557 -18.601 -18.601 511 3HG1 VAL 31 2HG1 VAL 31 1.252 -17.352 -17.352 512 1HG2 VAL 31 2HG2 VAL 31 -2.162 -16.576 -16.576 513 2HG2 VAL 31 1HG2 VAL 31 -0.771 -15.567 -15.567 514 3HG2 VAL 31 3HG2 VAL 31 -0.551 -17.035 -17.035 515 H ARG 32 H ARG 32 -2.917 -17.741 -17.741 516 HA ARG 32 HA ARG 32 -1.299 -19.377 -19.377 517 1HB ARG 32 2HB ARG 32 -2.450 -17.257 -17.257 518 2HB ARG 32 1HB ARG 32 -3.973 -18.148 -18.148 519 1HG ARG 32 2HG ARG 32 -3.439 -19.375 -19.375 520 2HG ARG 32 1HG ARG 32 -1.715 -19.394 -19.394 521 1HD ARG 32 2HD ARG 32 -2.922 -16.755 -16.755 522 2HD ARG 32 1HD ARG 32 -2.735 -17.898 -17.898 523 HE ARG 32 HE ARG 32 -0.338 -17.654 -17.654 524 1HH1 ARG 32 1HH1 ARG 32 -2.218 -16.162 -16.162 525 2HH1 ARG 32 2HH1 ARG 32 -0.847 -15.380 -15.380 526 1HH2 ARG 32 1HH2 ARG 32 1.421 -16.616 -16.616 527 2HH2 ARG 32 2HH2 ARG 32 1.197 -15.634 -15.634 528 H ALA 33 H ALA 33 -4.434 -19.788 -19.788 529 HA ALA 33 HA ALA 33 -4.823 -22.352 -22.352 530 1HB ALA 33 2HB ALA 33 -6.745 -20.804 -20.804 531 2HB ALA 33 1HB ALA 33 -6.701 -20.828 -20.828 532 3HB ALA 33 3HB ALA 33 -7.092 -22.299 -22.299 533 H LEU 34 H LEU 34 -2.759 -22.012 -22.012 534 HA LEU 34 HA LEU 34 -3.616 -24.159 -24.159 535 1HB LEU 34 2HB LEU 34 -2.743 -21.422 -21.422 536 2HB LEU 34 1HB LEU 34 -2.265 -22.808 -22.808 537 HG LEU 34 HG LEU 34 -5.124 -22.354 -22.354 538 1HD1 LEU 34 2HD1 LEU 34 -3.546 -21.131 -21.131 539 2HD1 LEU 34 1HD1 LEU 34 -5.170 -21.693 -21.693 540 3HD1 LEU 34 3HD1 LEU 34 -4.936 -20.491 -20.491 541 1HD2 LEU 34 3HD2 LEU 34 -3.995 -24.590 -24.590 542 2HD2 LEU 34 2HD2 LEU 34 -5.634 -24.115 -24.115 543 3HD2 LEU 34 1HD2 LEU 34 -4.290 -23.771 -23.771 544 1HN NH2 35 1HT LEU 34 -2.129 -25.574 -25.574 545 2HN NH2 35 2HT LEU 34 -0.448 -25.362 -25.362 Start of MODEL 18 1 1H ACE 2 1HA ACE 2 1.855 22.590 22.590 2 2H ACE 2 2HA ACE 2 3.342 23.456 23.456 3 3H ACE 2 3HA ACE 2 1.915 23.655 23.655 4 H CYS 3 H CYS 3 2.441 23.732 23.732 5 HA CYS 3 HA CYS 3 1.685 26.553 26.553 6 1HB CYS 3 2HB CYS 3 -0.004 24.321 24.321 7 2HB CYS 3 1HB CYS 3 0.053 25.855 25.855 8 H GLY 4 H GLY 4 1.808 23.860 23.860 9 1HA GLY 4 2HA GLY 4 3.757 25.421 25.421 10 2HA GLY 4 1HA GLY 4 2.677 24.194 24.194 11 H GLY 5 H GLY 5 3.335 22.111 22.111 12 1HA GLY 5 2HA GLY 5 5.882 21.416 21.416 13 2HA GLY 5 1HA GLY 5 5.572 20.978 20.978 14 H VAL 6 H VAL 6 3.803 20.774 20.774 15 HA VAL 6 HA VAL 6 2.537 18.297 18.297 16 HB VAL 6 HB VAL 6 2.704 19.550 19.550 17 1HG1 VAL 6 1HG1 VAL 6 1.888 17.107 17.107 18 2HG1 VAL 6 3HG1 VAL 6 0.467 17.878 17.878 19 3HG1 VAL 6 2HG1 VAL 6 0.884 18.173 18.173 20 1HG2 VAL 6 3HG2 VAL 6 1.832 21.158 21.158 21 2HG2 VAL 6 2HG2 VAL 6 0.557 20.622 20.622 22 3HG2 VAL 6 1HG2 VAL 6 0.656 19.959 19.959 23 H GLN 7 H GLN 7 5.334 19.258 19.258 24 HA GLN 7 HA GLN 7 5.808 16.833 16.833 25 1HB GLN 7 2HB GLN 7 7.583 19.102 19.102 26 2HB GLN 7 1HB GLN 7 8.266 17.663 17.663 27 1HG GLN 7 2HG GLN 7 6.973 17.983 17.983 28 2HG GLN 7 1HG GLN 7 5.974 19.217 19.217 29 1HE2 GLN 7 2HE2 GLN 7 8.127 21.614 21.614 30 2HE2 GLN 7 1HE2 GLN 7 6.546 21.003 21.003 31 H ALA 8 H ALA 8 6.584 17.912 17.912 32 HA ALA 8 HA ALA 8 8.271 15.639 15.639 33 1HB ALA 8 1HB ALA 8 8.196 18.052 18.052 34 2HB ALA 8 3HB ALA 8 7.019 17.275 17.275 35 3HB ALA 8 2HB ALA 8 8.658 16.634 16.634 36 H GLU 9 H GLU 9 4.976 16.678 16.678 37 HA GLU 9 HA GLU 9 4.312 14.474 14.474 38 1HB GLU 9 2HB GLU 9 3.041 16.749 16.749 39 2HB GLU 9 1HB GLU 9 2.215 15.752 15.752 40 1HG GLU 9 2HG GLU 9 1.366 14.278 14.278 41 2HG GLU 9 1HG GLU 9 2.533 14.810 14.810 42 H GLU 10 H GLU 10 4.264 14.956 14.956 43 HA GLU 10 HA GLU 10 2.812 12.526 12.526 44 1HB GLU 10 2HB GLU 10 3.181 14.741 14.741 45 2HB GLU 10 1HB GLU 10 4.521 13.782 13.782 46 1HG GLU 10 2HG GLU 10 2.792 11.881 11.881 47 2HG GLU 10 1HG GLU 10 1.573 13.137 13.137 48 H GLN 11 H GLN 11 6.165 13.508 13.508 49 HA GLN 11 HA GLN 11 7.394 11.323 11.323 50 1HB GLN 11 2HB GLN 11 8.536 13.435 13.435 51 2HB GLN 11 1HB GLN 11 8.479 12.773 12.773 52 1HG GLN 11 2HG GLN 11 10.573 12.039 12.039 53 2HG GLN 11 1HG GLN 11 9.565 10.658 10.658 54 1HE2 GLN 11 2HE2 GLN 11 11.650 12.283 12.283 55 2HE2 GLN 11 1HE2 GLN 11 12.051 12.300 12.300 56 H LYS 12 H LYS 12 6.115 11.719 11.719 57 HA LYS 12 HA LYS 12 7.149 9.169 9.169 58 1HB LYS 12 2HB LYS 12 5.804 9.632 9.632 59 2HB LYS 12 1HB LYS 12 6.908 10.945 10.945 60 1HG LYS 12 2HG LYS 12 5.147 12.280 12.280 61 2HG LYS 12 1HG LYS 12 4.025 10.920 10.920 62 1HD LYS 12 2HD LYS 12 3.453 12.274 12.274 63 2HD LYS 12 1HD LYS 12 4.270 10.841 10.841 64 1HE LYS 12 2HE LYS 12 6.303 12.029 12.029 65 2HE LYS 12 1HE LYS 12 5.764 13.396 13.396 66 1HZ LYS 12 1HZ LYS 12 4.522 12.532 12.532 67 2HZ LYS 12 3HZ LYS 12 5.605 13.827 13.827 68 3HZ LYS 12 2HZ LYS 12 4.086 13.891 13.891 69 H LEU 13 H LEU 13 4.187 10.427 10.427 70 HA LEU 13 HA LEU 13 2.576 8.139 8.139 71 1HB LEU 13 2HB LEU 13 2.223 10.539 10.539 72 2HB LEU 13 1HB LEU 13 1.117 9.173 9.173 73 HG LEU 13 HG LEU 13 1.716 10.213 10.213 74 1HD1 LEU 13 3HD1 LEU 13 0.245 11.661 11.661 75 2HD1 LEU 13 2HD1 LEU 13 -0.468 11.663 11.663 76 3HD1 LEU 13 1HD1 LEU 13 1.155 12.306 12.306 77 1HD2 LEU 13 3HD2 LEU 13 0.164 8.203 8.203 78 2HD2 LEU 13 2HD2 LEU 13 -0.236 9.124 9.124 79 3HD2 LEU 13 1HD2 LEU 13 -1.005 9.521 9.521 80 H ILE 14 H ILE 14 4.289 9.269 9.269 81 HA ILE 14 HA ILE 14 3.488 7.181 7.181 82 HB ILE 14 HB ILE 14 6.075 8.762 8.762 83 1HG1 ILE 14 2HG1 ILE 14 3.763 9.396 9.396 84 2HG1 ILE 14 1HG1 ILE 14 3.614 9.855 9.855 85 1HG2 ILE 14 3HG2 ILE 14 6.095 6.745 6.745 86 2HG2 ILE 14 2HG2 ILE 14 4.595 7.277 7.277 87 3HG2 ILE 14 1HG2 ILE 14 6.071 8.220 8.220 88 1HD1 ILE 14 3HD1 ILE 14 6.122 10.727 10.727 89 2HD1 ILE 14 2HD1 ILE 14 5.465 10.890 10.890 90 3HD1 ILE 14 1HD1 ILE 14 4.702 11.736 11.736 91 H SER 15 H SER 15 6.421 7.578 7.578 92 HA SER 15 HA SER 15 7.666 5.164 5.164 93 1HB SER 15 2HB SER 15 8.637 7.093 7.093 94 2HB SER 15 1HB SER 15 7.793 6.414 6.414 95 HG SER 15 HG SER 15 10.061 5.715 5.715 96 H GLU 16 H GLU 16 5.208 5.885 5.885 97 HA GLU 16 HA GLU 16 5.254 3.364 3.364 98 1HB GLU 16 2HB GLU 16 4.069 5.646 5.646 99 2HB GLU 16 1HB GLU 16 2.710 4.922 4.922 100 1HG GLU 16 2HG GLU 16 2.962 2.878 2.878 101 2HG GLU 16 1HG GLU 16 4.204 3.725 3.725 102 H GLU 17 H GLU 17 3.350 4.661 4.661 103 HA GLU 17 HA GLU 17 1.658 2.434 2.434 104 1HB GLU 17 2HB GLU 17 2.609 4.630 4.630 105 2HB GLU 17 1HB GLU 17 1.582 3.327 3.327 106 1HG GLU 17 2HG GLU 17 0.013 3.861 3.861 107 2HG GLU 17 1HG GLU 17 0.955 5.336 5.336 108 H ASP 18 H ASP 18 4.862 3.222 3.222 109 HA ASP 18 HA ASP 18 5.097 1.110 1.110 110 1HB ASP 18 2HB ASP 18 6.656 3.083 3.083 111 2HB ASP 18 1HB ASP 18 7.356 2.300 2.300 112 H LEU 19 H LEU 19 5.595 1.281 1.281 113 HA LEU 19 HA LEU 19 6.950 -1.176 -1.176 114 1HB LEU 19 2HB LEU 19 6.654 0.645 0.645 115 2HB LEU 19 1HB LEU 19 5.004 0.059 0.059 116 HG LEU 19 HG LEU 19 7.239 -1.929 -1.929 117 1HD1 LEU 19 1HD1 LEU 19 6.700 0.240 0.240 118 2HD1 LEU 19 3HD1 LEU 19 7.097 -1.367 -1.367 119 3HD1 LEU 19 2HD1 LEU 19 8.229 -0.517 -0.517 120 1HD2 LEU 19 2HD2 LEU 19 4.444 -1.598 -1.598 121 2HD2 LEU 19 1HD2 LEU 19 5.213 -3.009 -3.009 122 3HD2 LEU 19 3HD2 LEU 19 5.547 -2.591 -2.591 123 H LEU 20 H LEU 20 3.502 -0.331 -0.331 124 HA LEU 20 HA LEU 20 2.616 -3.013 -3.013 125 1HB LEU 20 2HB LEU 20 1.315 -0.420 -0.420 126 2HB LEU 20 1HB LEU 20 0.412 -1.905 -1.905 127 HG LEU 20 HG LEU 20 1.777 -1.493 -1.493 128 1HD1 LEU 20 1HD1 LEU 20 0.285 0.506 0.506 129 2HD1 LEU 20 3HD1 LEU 20 -1.065 -0.627 -0.627 130 3HD1 LEU 20 2HD1 LEU 20 -0.088 -0.314 -0.314 131 1HD2 LEU 20 1HD2 LEU 20 0.737 -3.693 -3.693 132 2HD2 LEU 20 3HD2 LEU 20 0.136 -3.068 -3.068 133 3HD2 LEU 20 2HD2 LEU 20 -0.824 -2.876 -2.876 134 H ARG 21 H ARG 21 3.209 -1.042 -1.042 135 HA ARG 21 HA ARG 21 1.931 -2.693 -2.693 136 1HB ARG 21 2HB ARG 21 4.144 -0.660 -0.660 137 2HB ARG 21 1HB ARG 21 3.656 -1.591 -1.591 138 1HG ARG 21 2HG ARG 21 1.230 -0.845 -0.845 139 2HG ARG 21 1HG ARG 21 2.101 0.447 0.447 140 1HD ARG 21 2HD ARG 21 3.349 0.554 0.554 141 2HD ARG 21 1HD ARG 21 1.797 -0.080 -0.080 142 HE ARG 21 HE ARG 21 1.181 2.051 2.051 143 1HH1 ARG 21 1HH1 ARG 21 3.054 1.580 1.580 144 2HH1 ARG 21 2HH1 ARG 21 2.762 3.183 3.183 145 1HH2 ARG 21 1HH2 ARG 21 0.828 4.132 4.132 146 2HH2 ARG 21 2HH2 ARG 21 1.514 4.617 4.617 147 H LYS 22 H LYS 22 5.259 -2.578 -2.578 148 HA LYS 22 HA LYS 22 6.327 -4.584 -4.584 149 1HB LYS 22 2HB LYS 22 7.571 -2.944 -2.944 150 2HB LYS 22 1HB LYS 22 7.254 -4.124 -4.124 151 1HG LYS 22 2HG LYS 22 8.340 -5.215 -5.215 152 2HG LYS 22 1HG LYS 22 9.446 -4.222 -4.222 153 1HD LYS 22 2HD LYS 22 7.828 -6.378 -6.378 154 2HD LYS 22 1HD LYS 22 9.319 -6.788 -6.788 155 1HE LYS 22 2HE LYS 22 9.203 -4.584 -4.584 156 2HE LYS 22 1HE LYS 22 9.545 -6.259 -6.259 157 1HZ LYS 22 2HZ LYS 22 11.321 -6.145 -6.145 158 2HZ LYS 22 1HZ LYS 22 11.114 -4.459 -4.459 159 3HZ LYS 22 3HZ LYS 22 11.621 -5.284 -5.284 160 H ARG 23 H ARG 23 4.572 -4.707 -4.707 161 HA ARG 23 HA ARG 23 5.052 -7.475 -7.475 162 1HB ARG 23 2HB ARG 23 4.275 -5.754 -5.754 163 2HB ARG 23 1HB ARG 23 2.681 -5.851 -5.851 164 1HG ARG 23 2HG ARG 23 2.662 -8.303 -8.303 165 2HG ARG 23 1HG ARG 23 4.213 -8.153 -8.153 166 1HD ARG 23 2HD ARG 23 3.288 -6.886 -6.886 167 2HD ARG 23 1HD ARG 23 1.843 -6.491 -6.491 168 HE ARG 23 HE ARG 23 2.092 -9.317 -9.317 169 1HH1 ARG 23 1HH1 ARG 23 1.119 -6.309 -6.309 170 2HH1 ARG 23 2HH1 ARG 23 0.017 -7.078 -7.078 171 1HH2 ARG 23 1HH2 ARG 23 0.646 -10.280 -10.280 172 2HH2 ARG 23 2HH2 ARG 23 -0.250 -9.308 -9.308 173 H ARG 24 H ARG 24 2.652 -5.672 -5.672 174 HA ARG 24 HA ARG 24 0.772 -7.767 -7.767 175 1HB ARG 24 2HB ARG 24 0.425 -5.281 -5.281 176 2HB ARG 24 1HB ARG 24 1.296 -5.546 -5.546 177 1HG ARG 24 2HG ARG 24 -0.374 -6.891 -6.891 178 2HG ARG 24 1HG ARG 24 -0.966 -7.383 -7.383 179 1HD ARG 24 2HD ARG 24 -2.629 -5.900 -5.900 180 2HD ARG 24 1HD ARG 24 -1.601 -4.872 -4.872 181 HE ARG 24 HE ARG 24 -1.065 -3.675 -3.675 182 1HH1 ARG 24 1HH1 ARG 24 -2.367 -6.791 -6.791 183 2HH1 ARG 24 2HH1 ARG 24 -2.398 -6.405 -6.405 184 1HH2 ARG 24 1HH2 ARG 24 -1.124 -3.214 -3.214 185 2HH2 ARG 24 2HH2 ARG 24 -1.701 -4.399 -4.399 186 H GLU 25 H GLU 25 3.280 -6.496 -6.496 187 HA GLU 25 HA GLU 25 2.978 -8.476 -8.476 188 1HB GLU 25 2HB GLU 25 5.248 -7.786 -7.786 189 2HB GLU 25 1HB GLU 25 4.171 -6.415 -6.415 190 1HG GLU 25 2HG GLU 25 5.174 -5.967 -5.967 191 2HG GLU 25 1HG GLU 25 6.143 -7.438 -7.438 192 H GLN 26 H GLN 26 4.800 -8.394 -8.394 193 HA GLN 26 HA GLN 26 6.472 -10.636 -10.636 194 1HB GLN 26 2HB GLN 26 6.747 -8.908 -8.908 195 2HB GLN 26 1HB GLN 26 5.481 -9.780 -9.780 196 1HG GLN 26 2HG GLN 26 6.858 -11.880 -11.880 197 2HG GLN 26 1HG GLN 26 8.158 -10.868 -10.868 198 1HE2 GLN 26 2HE2 GLN 26 9.259 -10.535 -10.535 199 2HE2 GLN 26 1HE2 GLN 26 9.614 -11.111 -11.111 200 H LEU 27 H LEU 27 3.279 -10.267 -10.267 201 HA LEU 27 HA LEU 27 2.969 -12.960 -12.960 202 1HB LEU 27 2HB LEU 27 0.971 -10.790 -10.790 203 2HB LEU 27 1HB LEU 27 0.490 -12.389 -12.389 204 HG LEU 27 HG LEU 27 2.528 -10.729 -10.729 205 1HD1 LEU 27 3HD1 LEU 27 -0.488 -10.747 -10.747 206 2HD1 LEU 27 2HD1 LEU 27 0.651 -10.019 -10.019 207 3HD1 LEU 27 1HD1 LEU 27 0.497 -9.372 -9.372 208 1HD2 LEU 27 2HD2 LEU 27 0.652 -12.985 -12.985 209 2HD2 LEU 27 1HD2 LEU 27 2.395 -13.121 -13.121 210 3HD2 LEU 27 3HD2 LEU 27 1.758 -12.162 -12.162 211 H LYS 28 H LYS 28 2.200 -11.257 -11.257 212 HA LYS 28 HA LYS 28 0.821 -13.427 -13.427 213 1HB LYS 28 2HB LYS 28 1.004 -10.834 -10.834 214 2HB LYS 28 1HB LYS 28 2.279 -11.445 -11.445 215 1HG LYS 28 2HG LYS 28 -0.291 -12.954 -12.954 216 2HG LYS 28 1HG LYS 28 -0.293 -11.380 -11.380 217 1HD LYS 28 2HD LYS 28 1.217 -12.047 -12.047 218 2HD LYS 28 1HD LYS 28 1.946 -13.278 -13.278 219 1HE LYS 28 2HE LYS 28 -0.085 -14.662 -14.662 220 2HE LYS 28 1HE LYS 28 -0.826 -13.429 -13.429 221 1HZ LYS 28 2HZ LYS 28 1.785 -14.627 -14.627 222 2HZ LYS 28 1HZ LYS 28 0.327 -15.378 -15.378 223 3HZ LYS 28 3HZ LYS 28 0.687 -13.820 -13.820 224 H HIS 29 H HIS 29 4.175 -12.324 -12.324 225 HA HIS 29 HA HIS 29 5.150 -14.093 -14.093 226 1HB HIS 29 2HB HIS 29 6.489 -12.671 -12.671 227 2HB HIS 29 1HB HIS 29 7.380 -13.707 -13.707 228 HD1 HIS 29 HD1 HIS 29 6.024 -12.981 -12.981 229 HD2 HIS 29 HD2 HIS 29 7.164 -10.141 -10.141 230 HE1 HIS 29 HE1 HIS 29 6.276 -10.790 -10.790 231 H LYS 30 H LYS 30 4.802 -14.367 -14.367 232 HA LYS 30 HA LYS 30 6.171 -16.807 -16.807 233 1HB LYS 30 2HB LYS 30 5.100 -15.089 -15.089 234 2HB LYS 30 1HB LYS 30 3.766 -16.241 -16.241 235 1HG LYS 30 2HG LYS 30 4.982 -17.916 -17.916 236 2HG LYS 30 1HG LYS 30 6.498 -17.387 -17.387 237 1HD LYS 30 2HD LYS 30 6.775 -16.858 -16.858 238 2HD LYS 30 1HD LYS 30 6.283 -15.325 -15.325 239 1HE LYS 30 2HE LYS 30 4.774 -15.369 -15.369 240 2HE LYS 30 1HE LYS 30 3.848 -16.315 -16.315 241 1HZ LYS 30 1HZ LYS 30 5.661 -17.431 -17.431 242 2HZ LYS 30 3HZ LYS 30 3.968 -17.411 -17.411 243 3HZ LYS 30 2HZ LYS 30 4.746 -18.333 -18.333 244 H LEU 31 H LEU 31 2.695 -16.158 -16.158 245 HA LEU 31 HA LEU 31 1.855 -18.849 -18.849 246 1HB LEU 31 2HB LEU 31 0.553 -16.472 -16.472 247 2HB LEU 31 1HB LEU 31 0.372 -16.954 -16.954 248 HG LEU 31 HG LEU 31 -0.246 -18.828 -18.828 249 1HD1 LEU 31 1HD1 LEU 31 -1.624 -16.648 -16.648 250 2HD1 LEU 31 3HD1 LEU 31 -2.295 -17.246 -17.246 251 3HD1 LEU 31 2HD1 LEU 31 -2.523 -18.164 -18.164 252 1HD2 LEU 31 1HD2 LEU 31 -0.717 -18.774 -18.774 253 2HD2 LEU 31 3HD2 LEU 31 -0.010 -20.058 -20.058 254 3HD2 LEU 31 2HD2 LEU 31 -1.744 -19.748 -19.748 255 H GLU 32 H GLU 32 3.037 -16.712 -16.712 256 HA GLU 32 HA GLU 32 2.390 -18.278 -18.278 257 1HB GLU 32 2HB GLU 32 3.374 -15.866 -15.866 258 2HB GLU 32 1HB GLU 32 4.934 -16.688 -16.688 259 1HG GLU 32 2HG GLU 32 4.186 -17.906 -17.906 260 2HG GLU 32 1HG GLU 32 2.747 -16.887 -16.887 261 H GLN 33 H GLN 33 5.468 -18.092 -18.092 262 HA GLN 33 HA GLN 33 6.297 -20.627 -20.627 263 1HB GLN 33 2HB GLN 33 8.531 -20.081 -20.081 264 2HB GLN 33 1HB GLN 33 7.953 -18.874 -18.874 265 1HG GLN 33 2HG GLN 33 7.640 -17.281 -17.281 266 2HG GLN 33 1HG GLN 33 7.187 -18.467 -18.467 267 1HE2 GLN 33 2HE2 GLN 33 10.715 -17.039 -17.039 268 2HE2 GLN 33 1HE2 GLN 33 9.273 -16.251 -16.251 269 H LEU 34 H LEU 34 4.255 -20.525 -20.525 270 HA LEU 34 HA LEU 34 3.662 -21.659 -21.659 271 1HB LEU 34 2HB LEU 34 6.133 -23.136 -23.136 272 2HB LEU 34 1HB LEU 34 5.352 -23.538 -23.538 273 HG LEU 34 HG LEU 34 4.523 -24.970 -24.970 274 1HD1 LEU 34 3HD1 LEU 34 3.046 -23.913 -23.913 275 2HD1 LEU 34 2HD1 LEU 34 2.231 -23.137 -23.137 276 3HD1 LEU 34 1HD1 LEU 34 2.312 -24.897 -24.897 277 1HD2 LEU 34 2HD2 LEU 34 4.866 -23.147 -23.147 278 2HD2 LEU 34 1HD2 LEU 34 3.372 -24.076 -24.076 279 3HD2 LEU 34 3HD2 LEU 34 3.343 -22.454 -22.454 280 1HN NH2 35 1HT LEU 34 4.373 -22.028 -22.028 281 2HN NH2 35 2HT LEU 34 5.531 -20.962 -20.962 282 1H ACE 2 1HA ACE 2 -5.365 26.264 26.264 283 2H ACE 2 2HA ACE 2 -3.648 25.865 25.865 284 3H ACE 2 3HA ACE 2 -4.843 24.589 24.589 285 H CYS 3 H CYS 3 -4.022 23.890 23.890 286 HA CYS 3 HA CYS 3 -4.108 25.833 25.833 287 1HB CYS 3 2HB CYS 3 -1.961 24.507 24.507 288 2HB CYS 3 1HB CYS 3 -2.833 23.104 23.104 289 H GLY 4 H GLY 4 -4.950 22.493 22.493 290 1HA GLY 4 2HA GLY 4 -7.209 21.691 21.691 291 2HA GLY 4 1HA GLY 4 -7.159 22.619 22.619 292 H GLY 5 H GLY 5 -4.482 21.904 21.904 293 1HA GLY 5 2HA GLY 5 -5.020 19.396 19.396 294 2HA GLY 5 1HA GLY 5 -3.541 20.345 20.345 295 H MET 6 H MET 6 -3.129 20.466 20.466 296 HA MET 6 HA MET 6 -1.514 18.177 18.177 297 1HB MET 6 2HB MET 6 -1.234 20.379 20.379 298 2HB MET 6 1HB MET 6 -2.601 19.925 19.925 299 1HG MET 6 2HG MET 6 -1.442 18.119 18.119 300 2HG MET 6 1HG MET 6 -0.256 18.063 18.063 301 1HE MET 6 2HE MET 6 -1.893 20.062 20.062 302 2HE MET 6 1HE MET 6 -0.723 19.270 19.270 303 3HE MET 6 3HE MET 6 -0.647 21.019 21.019 304 H ARG 7 H ARG 7 -4.543 19.074 19.074 305 HA ARG 7 HA ARG 7 -4.866 16.580 16.580 306 1HB ARG 7 2HB ARG 7 -6.056 18.947 18.947 307 2HB ARG 7 1HB ARG 7 -7.271 18.191 18.191 308 1HG ARG 7 2HG ARG 7 -6.934 16.150 16.150 309 2HG ARG 7 1HG ARG 7 -6.376 17.417 17.417 310 1HD ARG 7 2HD ARG 7 -8.790 18.285 18.285 311 2HD ARG 7 1HD ARG 7 -9.054 16.705 16.705 312 HE ARG 7 HE ARG 7 -8.880 17.695 17.695 313 1HH1 ARG 7 1HH1 ARG 7 -7.662 19.887 19.887 314 2HH1 ARG 7 2HH1 ARG 7 -7.512 21.211 21.211 315 1HH2 ARG 7 1HH2 ARG 7 -8.668 19.446 19.446 316 2HH2 ARG 7 2HH2 ARG 7 -8.075 20.965 20.965 317 H ARG 8 H ARG 8 -5.855 17.805 17.805 318 HA ARG 8 HA ARG 8 -7.684 15.714 15.714 319 1HB ARG 8 2HB ARG 8 -6.250 17.833 17.833 320 2HB ARG 8 1HB ARG 8 -6.973 16.489 16.489 321 1HG ARG 8 2HG ARG 8 -8.643 17.770 17.770 322 2HG ARG 8 1HG ARG 8 -8.371 18.695 18.695 323 1HD ARG 8 2HD ARG 8 -8.949 16.319 16.319 324 2HD ARG 8 1HD ARG 8 -9.854 16.142 16.142 325 HE ARG 8 HE ARG 8 -10.490 18.655 18.655 326 1HH1 ARG 8 1HH1 ARG 8 -10.823 15.293 15.293 327 2HH1 ARG 8 2HH1 ARG 8 -12.262 15.570 15.570 328 1HH2 ARG 8 1HH2 ARG 8 -12.368 18.970 18.970 329 2HH2 ARG 8 2HH2 ARG 8 -13.132 17.633 17.633 330 H LYS 9 H LYS 9 -4.322 16.310 16.310 331 HA LYS 9 HA LYS 9 -3.985 13.862 13.862 332 1HB LYS 9 2HB LYS 9 -2.484 16.033 16.033 333 2HB LYS 9 1HB LYS 9 -1.670 15.163 15.163 334 1HG LYS 9 2HG LYS 9 -0.501 14.506 14.506 335 2HG LYS 9 1HG LYS 9 -1.599 13.163 13.163 336 1HD LYS 9 2HD LYS 9 -2.169 13.449 13.449 337 2HD LYS 9 1HD LYS 9 -3.194 14.729 14.729 338 1HE LYS 9 2HE LYS 9 -0.398 15.541 15.541 339 2HE LYS 9 1HE LYS 9 -1.299 15.104 15.104 340 1HZ LYS 9 3HZ LYS 9 -2.526 16.867 16.867 341 2HZ LYS 9 2HZ LYS 9 -1.417 17.507 17.507 342 3HZ LYS 9 1HZ LYS 9 -2.839 16.756 16.756 343 H ASN 10 H ASN 10 -3.344 14.820 14.820 344 HA ASN 10 HA ASN 10 -2.088 12.429 12.429 345 1HB ASN 10 2HB ASN 10 -3.461 14.693 14.693 346 2HB ASN 10 1HB ASN 10 -3.160 13.217 13.217 347 1HD2 ASN 10 2HD2 ASN 10 0.239 14.852 14.852 348 2HD2 ASN 10 1HD2 ASN 10 -1.123 14.613 14.613 349 H ASP 11 H ASP 11 -5.461 13.389 13.389 350 HA ASP 11 HA ASP 11 -6.604 11.246 11.246 351 1HB ASP 11 2HB ASP 11 -7.739 13.395 13.395 352 2HB ASP 11 1HB ASP 11 -7.921 12.526 12.526 353 H THR 12 H THR 12 -5.816 11.640 11.640 354 HA THR 12 HA THR 12 -6.867 9.155 9.155 355 HB THR 12 HB THR 12 -5.569 9.499 9.499 356 HG1 THR 12 HG1 THR 12 -3.737 10.493 10.493 357 1HG2 THR 12 3HG2 THR 12 -7.567 11.019 11.019 358 2HG2 THR 12 2HG2 THR 12 -6.345 12.262 12.262 359 3HG2 THR 12 1HG2 THR 12 -6.534 11.536 11.536 360 H HIS 13 H HIS 13 -3.789 10.114 10.114 361 HA HIS 13 HA HIS 13 -2.324 7.770 7.770 362 1HB HIS 13 2HB HIS 13 -2.042 9.944 9.944 363 2HB HIS 13 1HB HIS 13 -1.037 8.499 8.499 364 HD1 HIS 13 HD1 HIS 13 0.227 7.868 7.868 365 HD2 HIS 13 HD2 HIS 13 -0.994 11.818 11.818 366 HE1 HIS 13 HE1 HIS 13 1.535 9.252 9.252 367 H GLN 14 H GLN 14 -4.473 8.635 8.635 368 HA GLN 14 HA GLN 14 -3.922 6.352 6.352 369 1HB GLN 14 2HB GLN 14 -6.236 8.290 8.290 370 2HB GLN 14 1HB GLN 14 -6.156 6.956 6.956 371 1HG GLN 14 2HG GLN 14 -3.812 7.864 7.864 372 2HG GLN 14 1HG GLN 14 -4.311 9.331 9.331 373 1HE2 GLN 14 2HE2 GLN 14 -5.348 9.139 9.139 374 2HE2 GLN 14 1HE2 GLN 14 -3.941 8.521 8.521 375 H GLN 15 H GLN 15 -6.353 7.104 7.104 376 HA GLN 15 HA GLN 15 -7.918 4.771 4.771 377 1HB GLN 15 2HB GLN 15 -8.255 6.982 6.982 378 2HB GLN 15 1HB GLN 15 -7.569 5.959 5.959 379 1HG GLN 15 2HG GLN 15 -9.326 4.418 4.418 380 2HG GLN 15 1HG GLN 15 -9.778 4.902 4.902 381 1HE2 GLN 15 2HE2 GLN 15 -11.401 6.817 6.817 382 2HE2 GLN 15 1HE2 GLN 15 -10.301 5.541 5.541 383 H ASP 16 H ASP 16 -5.093 5.490 5.490 384 HA ASP 16 HA ASP 16 -5.046 3.079 3.079 385 1HB ASP 16 2HB ASP 16 -3.596 5.307 5.307 386 2HB ASP 16 1HB ASP 16 -2.467 4.353 4.353 387 H ILE 17 H ILE 17 -3.679 3.972 3.972 388 HA ILE 17 HA ILE 17 -2.173 1.629 1.629 389 HB ILE 17 HB ILE 17 -3.382 3.740 3.740 390 1HG1 ILE 17 2HG1 ILE 17 -0.525 2.799 2.799 391 2HG1 ILE 17 1HG1 ILE 17 -1.247 4.038 4.038 392 1HG2 ILE 17 3HG2 ILE 17 -2.357 1.056 1.056 393 2HG2 ILE 17 2HG2 ILE 17 -1.878 2.455 2.455 394 3HG2 ILE 17 1HG2 ILE 17 -3.586 2.074 2.074 395 1HD1 ILE 17 2HD1 ILE 17 -1.529 4.352 4.352 396 2HD1 ILE 17 1HD1 ILE 17 0.051 4.679 4.679 397 3HD1 ILE 17 3HD1 ILE 17 -1.363 5.586 5.586 398 H ASP 18 H ASP 18 -5.128 2.457 2.457 399 HA ASP 18 HA ASP 18 -5.760 0.003 0.003 400 1HB ASP 18 2HB ASP 18 -7.318 2.431 2.431 401 2HB ASP 18 1HB ASP 18 -8.270 0.960 0.960 402 H ASP 19 H ASP 19 -6.246 1.128 1.128 403 HA ASP 19 HA ASP 19 -8.033 -0.969 -0.969 404 1HB ASP 19 2HB ASP 19 -7.784 1.232 1.232 405 2HB ASP 19 1HB ASP 19 -6.207 0.680 0.680 406 H LEU 20 H LEU 20 -4.543 -0.442 -0.442 407 HA LEU 20 HA LEU 20 -3.893 -2.753 -2.753 408 1HB LEU 20 2HB LEU 20 -2.315 -1.034 -1.034 409 2HB LEU 20 1HB LEU 20 -1.608 -2.444 -2.444 410 HG LEU 20 HG LEU 20 -3.025 -0.294 -0.294 411 1HD1 LEU 20 3HD1 LEU 20 -0.194 -0.384 -0.384 412 2HD1 LEU 20 2HD1 LEU 20 -0.571 0.429 0.429 413 3HD1 LEU 20 1HD1 LEU 20 -1.319 0.975 0.975 414 1HD2 LEU 20 3HD2 LEU 20 -2.594 -2.502 -2.502 415 2HD2 LEU 20 2HD2 LEU 20 -1.670 -1.214 -1.214 416 3HD2 LEU 20 1HD2 LEU 20 -0.877 -2.319 -2.319 417 H LYS 21 H LYS 21 -4.162 -2.119 -2.119 418 HA LYS 21 HA LYS 21 -3.208 -4.604 -4.604 419 1HB LYS 21 2HB LYS 21 -3.610 -2.553 -2.553 420 2HB LYS 21 1HB LYS 21 -5.336 -2.908 -2.908 421 1HG LYS 21 2HG LYS 21 -4.853 -4.063 -4.063 422 2HG LYS 21 1HG LYS 21 -4.466 -5.328 -5.328 423 1HD LYS 21 2HD LYS 21 -2.570 -5.260 -5.260 424 2HD LYS 21 1HD LYS 21 -2.084 -4.327 -4.327 425 1HE LYS 21 2HE LYS 21 -1.473 -2.818 -2.818 426 2HE LYS 21 1HE LYS 21 -3.158 -2.334 -2.334 427 1HZ LYS 21 1HZ LYS 21 -2.229 -4.351 -4.351 428 2HZ LYS 21 3HZ LYS 21 -2.455 -2.711 -2.711 429 3HZ LYS 21 2HZ LYS 21 -3.778 -3.663 -3.663 430 H ARG 22 H ARG 22 -6.348 -3.560 -3.560 431 HA ARG 22 HA ARG 22 -7.875 -5.764 -5.764 432 1HB ARG 22 2HB ARG 22 -8.780 -3.591 -3.591 433 2HB ARG 22 1HB ARG 22 -8.368 -4.201 -4.201 434 1HG ARG 22 2HG ARG 22 -9.728 -6.288 -6.288 435 2HG ARG 22 1HG ARG 22 -10.344 -5.351 -5.351 436 1HD ARG 22 2HD ARG 22 -11.943 -4.899 -4.899 437 2HD ARG 22 1HD ARG 22 -10.846 -3.535 -3.535 438 HE ARG 22 HE ARG 22 -9.875 -5.441 -5.441 439 1HH1 ARG 22 1HH1 ARG 22 -12.964 -3.861 -3.861 440 2HH1 ARG 22 2HH1 ARG 22 -13.401 -3.973 -3.973 441 1HH2 ARG 22 1HH2 ARG 22 -10.486 -5.566 -5.566 442 2HH2 ARG 22 2HH2 ARG 22 -12.011 -4.929 -4.929 443 H GLN 23 H GLN 23 -6.453 -5.113 -5.113 444 HA GLN 23 HA GLN 23 -7.082 -7.634 -7.634 445 1HB GLN 23 2HB GLN 23 -6.066 -5.331 -5.331 446 2HB GLN 23 1HB GLN 23 -4.605 -6.320 -6.320 447 1HG GLN 23 2HG GLN 23 -7.219 -7.215 -7.215 448 2HG GLN 23 1HG GLN 23 -5.866 -6.538 -6.538 449 1HE2 GLN 23 2HE2 GLN 23 -3.920 -9.495 -9.495 450 2HE2 GLN 23 1HE2 GLN 23 -3.938 -7.849 -7.849 451 H ASN 24 H ASN 24 -4.171 -6.421 -6.421 452 HA ASN 24 HA ASN 24 -2.576 -8.722 -8.722 453 1HB ASN 24 2HB ASN 24 -2.543 -6.695 -6.695 454 2HB ASN 24 1HB ASN 24 -1.263 -7.857 -7.857 455 1HD2 ASN 24 2HD2 ASN 24 0.069 -5.092 -5.092 456 2HD2 ASN 24 1HD2 ASN 24 0.136 -5.882 -5.882 457 H ALA 25 H ALA 25 -5.022 -7.865 -7.865 458 HA ALA 25 HA ALA 25 -4.486 -9.970 -9.970 459 1HB ALA 25 2HB ALA 25 -6.948 -8.306 -8.306 460 2HB ALA 25 1HB ALA 25 -6.892 -9.542 -9.542 461 3HB ALA 25 3HB ALA 25 -5.805 -8.154 -8.154 462 H LEU 26 H LEU 26 -6.388 -9.722 -9.722 463 HA LEU 26 HA LEU 26 -7.827 -12.167 -12.167 464 1HB LEU 26 2HB LEU 26 -7.498 -10.131 -10.131 465 2HB LEU 26 1HB LEU 26 -7.687 -11.760 -11.760 466 HG LEU 26 HG LEU 26 -9.874 -10.653 -10.653 467 1HD1 LEU 26 3HD1 LEU 26 -9.098 -13.152 -13.152 468 2HD1 LEU 26 2HD1 LEU 26 -10.558 -12.453 -12.453 469 3HD1 LEU 26 1HD1 LEU 26 -10.489 -12.805 -12.805 470 1HD2 LEU 26 2HD2 LEU 26 -8.922 -9.354 -9.354 471 2HD2 LEU 26 1HD2 LEU 26 -10.639 -9.746 -9.746 472 3HD2 LEU 26 3HD2 LEU 26 -9.555 -10.737 -10.737 473 H LEU 27 H LEU 27 -4.798 -11.273 -11.273 474 HA LEU 27 HA LEU 27 -4.275 -13.752 -13.752 475 1HB LEU 27 2HB LEU 27 -2.503 -11.496 -11.496 476 2HB LEU 27 1HB LEU 27 -1.828 -12.959 -12.959 477 HG LEU 27 HG LEU 27 -4.087 -11.571 -11.571 478 1HD1 LEU 27 2HD1 LEU 27 -1.220 -10.652 -10.652 479 2HD1 LEU 27 1HD1 LEU 27 -2.178 -10.353 -10.353 480 3HD1 LEU 27 3HD1 LEU 27 -2.695 -9.690 -9.690 481 1HD2 LEU 27 3HD2 LEU 27 -2.918 -13.840 -13.840 482 2HD2 LEU 27 2HD2 LEU 27 -3.244 -12.683 -12.683 483 3HD2 LEU 27 1HD2 LEU 27 -1.622 -12.811 -12.811 484 H GLU 28 H GLU 28 -3.044 -12.424 -12.424 485 HA GLU 28 HA GLU 28 -1.645 -14.707 -14.707 486 1HB GLU 28 2HB GLU 28 -1.463 -12.438 -12.438 487 2HB GLU 28 1HB GLU 28 -3.046 -12.686 -12.686 488 1HG GLU 28 2HG GLU 28 -1.821 -13.519 -13.519 489 2HG GLU 28 1HG GLU 28 -1.807 -14.983 -14.983 490 H GLN 29 H GLN 29 -4.998 -13.702 -13.702 491 HA GLN 29 HA GLN 29 -5.795 -15.696 -15.696 492 1HB GLN 29 2HB GLN 29 -7.165 -13.710 -13.710 493 2HB GLN 29 1HB GLN 29 -7.521 -14.595 -14.595 494 1HG GLN 29 2HG GLN 29 -9.341 -15.129 -15.129 495 2HG GLN 29 1HG GLN 29 -8.267 -16.517 -16.517 496 1HE2 GLN 29 2HE2 GLN 29 -9.077 -14.195 -14.195 497 2HE2 GLN 29 1HE2 GLN 29 -9.808 -13.921 -13.921 498 H GLN 30 H GLN 30 -5.605 -15.768 -15.768 499 HA GLN 30 HA GLN 30 -6.724 -18.414 -18.414 500 1HB GLN 30 2HB GLN 30 -5.243 -16.636 -16.636 501 2HB GLN 30 1HB GLN 30 -5.813 -18.251 -18.251 502 1HG GLN 30 2HG GLN 30 -7.630 -16.119 -16.119 503 2HG GLN 30 1HG GLN 30 -7.400 -16.350 -16.350 504 1HE2 GLN 30 2HE2 GLN 30 -9.760 -18.913 -18.913 505 2HE2 GLN 30 1HE2 GLN 30 -8.984 -17.613 -17.613 506 H VAL 31 H VAL 31 -3.528 -16.996 -16.996 507 HA VAL 31 HA VAL 31 -2.067 -19.368 -19.368 508 HB VAL 31 HB VAL 31 -1.170 -16.958 -16.958 509 1HG1 VAL 31 2HG1 VAL 31 0.220 -19.312 -19.312 510 2HG1 VAL 31 1HG1 VAL 31 1.055 -17.760 -17.760 511 3HG1 VAL 31 3HG1 VAL 31 0.511 -18.538 -18.538 512 1HG2 VAL 31 3HG2 VAL 31 -2.089 -16.932 -16.932 513 2HG2 VAL 31 2HG2 VAL 31 -0.890 -15.810 -15.810 514 3HG2 VAL 31 1HG2 VAL 31 -0.371 -17.245 -17.245 515 H ARG 32 H ARG 32 -3.380 -17.980 -17.980 516 HA ARG 32 HA ARG 32 -1.986 -19.670 -19.670 517 1HB ARG 32 2HB ARG 32 -4.324 -17.825 -17.825 518 2HB ARG 32 1HB ARG 32 -4.137 -19.023 -19.023 519 1HG ARG 32 2HG ARG 32 -1.687 -17.530 -17.530 520 2HG ARG 32 1HG ARG 32 -2.920 -16.619 -16.619 521 1HD ARG 32 2HD ARG 32 -2.886 -18.857 -18.857 522 2HD ARG 32 1HD ARG 32 -1.223 -18.879 -18.879 523 HE ARG 32 HE ARG 32 -2.365 -17.020 -17.020 524 1HH1 ARG 32 1HH1 ARG 32 0.132 -17.487 -17.487 525 2HH1 ARG 32 2HH1 ARG 32 1.175 -16.289 -16.289 526 1HH2 ARG 32 1HH2 ARG 32 -0.975 -15.467 -15.467 527 2HH2 ARG 32 2HH2 ARG 32 0.555 -15.155 -15.155 528 H ALA 33 H ALA 33 -5.047 -19.885 -19.885 529 HA ALA 33 HA ALA 33 -6.126 -22.112 -22.112 530 1HB ALA 33 1HB ALA 33 -7.158 -20.505 -20.505 531 2HB ALA 33 3HB ALA 33 -6.595 -21.762 -21.762 532 3HB ALA 33 2HB ALA 33 -7.742 -22.160 -22.160 533 H LEU 34 H LEU 34 -3.849 -21.825 -21.825 534 HA LEU 34 HA LEU 34 -3.751 -24.728 -24.728 535 1HB LEU 34 2HB LEU 34 -2.818 -22.364 -22.364 536 2HB LEU 34 1HB LEU 34 -1.794 -23.794 -23.794 537 HG LEU 34 HG LEU 34 -3.487 -23.781 -23.781 538 1HD1 LEU 34 1HD1 LEU 34 -3.104 -25.891 -25.891 539 2HD1 LEU 34 3HD1 LEU 34 -4.714 -25.998 -25.998 540 3HD1 LEU 34 2HD1 LEU 34 -3.290 -26.011 -26.011 541 1HD2 LEU 34 2HD2 LEU 34 -5.157 -22.632 -22.632 542 2HD2 LEU 34 1HD2 LEU 34 -5.730 -23.466 -23.466 543 3HD2 LEU 34 3HD2 LEU 34 -5.709 -24.303 -24.303 544 1HN NH2 35 1HT LEU 34 -1.166 -22.240 -22.240 545 2HN NH2 35 2HT LEU 34 -0.203 -23.204 -23.204 Start of MODEL 19 1 1H ACE 2 1HA ACE 2 -3.816 26.032 26.032 2 2H ACE 2 2HA ACE 2 -4.067 25.550 25.550 3 3H ACE 2 3HA ACE 2 -2.562 26.337 26.337 4 H CYS 3 H CYS 3 -4.514 23.575 23.575 5 HA CYS 3 HA CYS 3 -3.969 21.406 21.406 6 1HB CYS 3 2HB CYS 3 -1.944 22.104 22.104 7 2HB CYS 3 1HB CYS 3 -1.699 20.631 20.631 8 H GLY 4 H GLY 4 -0.634 22.600 22.600 9 1HA GLY 4 2HA GLY 4 0.882 23.158 23.158 10 2HA GLY 4 1HA GLY 4 -0.339 22.740 22.740 11 H GLY 5 H GLY 5 2.588 21.865 21.865 12 1HA GLY 5 2HA GLY 5 3.906 19.991 19.991 13 2HA GLY 5 1HA GLY 5 2.695 19.417 19.417 14 H VAL 6 H VAL 6 1.951 20.179 20.179 15 HA VAL 6 HA VAL 6 0.870 17.547 17.547 16 HB VAL 6 HB VAL 6 -0.160 19.568 19.568 17 1HG1 VAL 6 3HG1 VAL 6 2.305 20.459 20.459 18 2HG1 VAL 6 2HG1 VAL 6 1.975 19.703 19.703 19 3HG1 VAL 6 1HG1 VAL 6 0.914 20.974 20.974 20 1HG2 VAL 6 1HG2 VAL 6 0.695 17.198 17.198 21 2HG2 VAL 6 3HG2 VAL 6 -0.922 17.852 17.852 22 3HG2 VAL 6 2HG2 VAL 6 0.125 18.560 18.560 23 H GLN 7 H GLN 7 3.791 19.275 19.275 24 HA GLN 7 HA GLN 7 4.727 17.393 17.393 25 1HB GLN 7 2HB GLN 7 5.507 19.870 19.870 26 2HB GLN 7 1HB GLN 7 6.655 19.016 19.016 27 1HG GLN 7 2HG GLN 7 6.960 17.526 17.526 28 2HG GLN 7 1HG GLN 7 6.408 19.003 19.003 29 1HE2 GLN 7 2HE2 GLN 7 9.448 20.707 20.707 30 2HE2 GLN 7 1HE2 GLN 7 7.893 20.732 20.732 31 H ALA 8 H ALA 8 4.992 17.689 17.689 32 HA ALA 8 HA ALA 8 7.061 15.763 15.763 33 1HB ALA 8 2HB ALA 8 6.250 17.500 17.500 34 2HB ALA 8 1HB ALA 8 4.907 16.403 16.403 35 3HB ALA 8 3HB ALA 8 6.563 15.880 15.880 36 H GLU 9 H GLU 9 3.531 15.557 15.557 37 HA GLU 9 HA GLU 9 3.455 12.790 12.790 38 1HB GLU 9 2HB GLU 9 1.043 12.952 12.952 39 2HB GLU 9 1HB GLU 9 1.556 14.210 14.210 40 1HG GLU 9 2HG GLU 9 1.700 15.837 15.837 41 2HG GLU 9 1HG GLU 9 1.385 14.592 14.592 42 H GLU 10 H GLU 10 3.500 14.616 14.616 43 HA GLU 10 HA GLU 10 2.635 12.608 12.608 44 1HB GLU 10 2HB GLU 10 3.000 15.066 15.066 45 2HB GLU 10 1HB GLU 10 4.723 14.697 14.697 46 1HG GLU 10 2HG GLU 10 3.860 12.747 12.747 47 2HG GLU 10 1HG GLU 10 2.488 13.837 13.837 48 H GLN 11 H GLN 11 5.972 13.619 13.619 49 HA GLN 11 HA GLN 11 7.248 11.528 11.528 50 1HB GLN 11 2HB GLN 11 9.220 12.060 12.060 51 2HB GLN 11 1HB GLN 11 8.499 13.489 13.489 52 1HG GLN 11 2HG GLN 11 7.372 14.076 14.076 53 2HG GLN 11 1HG GLN 11 7.818 12.542 12.542 54 1HE2 GLN 11 2HE2 GLN 11 10.610 14.189 14.189 55 2HE2 GLN 11 1HE2 GLN 11 9.189 13.307 13.307 56 H LYS 12 H LYS 12 5.849 11.694 11.694 57 HA LYS 12 HA LYS 12 7.056 9.246 9.246 58 1HB LYS 12 2HB LYS 12 5.962 11.313 11.313 59 2HB LYS 12 1HB LYS 12 4.553 10.256 10.256 60 1HG LYS 12 2HG LYS 12 7.240 9.201 9.201 61 2HG LYS 12 1HG LYS 12 6.156 9.989 9.989 62 1HD LYS 12 2HD LYS 12 4.366 8.343 8.343 63 2HD LYS 12 1HD LYS 12 5.789 7.409 7.409 64 1HE LYS 12 2HE LYS 12 5.247 6.568 6.568 65 2HE LYS 12 1HE LYS 12 6.537 7.726 7.726 66 1HZ LYS 12 2HZ LYS 12 4.721 9.399 9.399 67 2HZ LYS 12 1HZ LYS 12 3.622 8.104 8.104 68 3HZ LYS 12 3HZ LYS 12 4.837 8.177 8.177 69 H LEU 13 H LEU 13 4.076 10.186 10.186 70 HA LEU 13 HA LEU 13 2.721 7.690 7.690 71 1HB LEU 13 2HB LEU 13 2.257 10.031 10.031 72 2HB LEU 13 1HB LEU 13 1.267 8.572 8.572 73 HG LEU 13 HG LEU 13 1.725 9.939 9.939 74 1HD1 LEU 13 2HD1 LEU 13 0.066 10.876 10.876 75 2HD1 LEU 13 1HD1 LEU 13 -0.681 10.926 10.926 76 3HD1 LEU 13 3HD1 LEU 13 0.819 11.804 11.804 77 1HD2 LEU 13 3HD2 LEU 13 0.509 7.611 7.611 78 2HD2 LEU 13 2HD2 LEU 13 -0.015 8.618 8.618 79 3HD2 LEU 13 1HD2 LEU 13 -0.855 8.712 8.712 80 H ILE 14 H ILE 14 4.596 9.122 9.122 81 HA ILE 14 HA ILE 14 4.210 7.043 7.043 82 HB ILE 14 HB ILE 14 6.592 8.896 8.896 83 1HG1 ILE 14 2HG1 ILE 14 4.293 9.309 9.309 84 2HG1 ILE 14 1HG1 ILE 14 4.127 9.818 9.818 85 1HG2 ILE 14 2HG2 ILE 14 6.339 6.705 6.705 86 2HG2 ILE 14 1HG2 ILE 14 5.698 7.993 7.993 87 3HG2 ILE 14 3HG2 ILE 14 7.329 8.120 8.120 88 1HD1 ILE 14 1HD1 ILE 14 6.351 10.663 10.663 89 2HD1 ILE 14 3HD1 ILE 14 4.980 11.662 11.662 90 3HD1 ILE 14 2HD1 ILE 14 6.178 11.172 11.172 91 H SER 15 H SER 15 6.893 7.675 7.675 92 HA SER 15 HA SER 15 8.432 5.422 5.422 93 1HB SER 15 2HB SER 15 9.316 7.229 7.229 94 2HB SER 15 1HB SER 15 8.151 6.864 6.864 95 HG SER 15 HG SER 15 9.309 5.190 5.190 96 H GLU 16 H GLU 16 5.863 5.839 5.839 97 HA GLU 16 HA GLU 16 6.037 3.205 3.205 98 1HB GLU 16 2HB GLU 16 4.904 5.186 5.186 99 2HB GLU 16 1HB GLU 16 3.573 4.955 4.955 100 1HG GLU 16 2HG GLU 16 3.022 2.842 2.842 101 2HG GLU 16 1HG GLU 16 4.590 2.664 2.664 102 H GLU 17 H GLU 17 3.917 4.708 4.708 103 HA GLU 17 HA GLU 17 2.364 2.419 2.419 104 1HB GLU 17 2HB GLU 17 1.919 4.846 4.846 105 2HB GLU 17 1HB GLU 17 3.042 4.544 4.544 106 1HG GLU 17 2HG GLU 17 1.548 2.383 2.383 107 2HG GLU 17 1HG GLU 17 0.342 3.352 3.352 108 H ASP 18 H ASP 18 5.487 3.523 3.523 109 HA ASP 18 HA ASP 18 5.751 1.841 1.841 110 1HB ASP 18 2HB ASP 18 7.270 3.790 3.790 111 2HB ASP 18 1HB ASP 18 8.067 2.587 2.587 112 H LEU 19 H LEU 19 6.478 1.347 1.347 113 HA LEU 19 HA LEU 19 7.756 -1.161 -1.161 114 1HB LEU 19 2HB LEU 19 7.391 0.485 0.485 115 2HB LEU 19 1HB LEU 19 6.059 -0.628 -0.628 116 HG LEU 19 HG LEU 19 8.881 -1.569 -1.569 117 1HD1 LEU 19 1HD1 LEU 19 8.379 -0.064 -0.064 118 2HD1 LEU 19 3HD1 LEU 19 7.698 -1.570 -1.570 119 3HD1 LEU 19 2HD1 LEU 19 9.391 -1.502 -1.502 120 1HD2 LEU 19 2HD2 LEU 19 6.279 -2.807 -2.807 121 2HD2 LEU 19 1HD2 LEU 19 7.504 -3.412 -3.412 122 3HD2 LEU 19 3HD2 LEU 19 7.771 -3.511 -3.511 123 H LEU 20 H LEU 20 4.373 -0.329 -0.329 124 HA LEU 20 HA LEU 20 3.415 -2.990 -2.990 125 1HB LEU 20 2HB LEU 20 2.178 -0.289 -0.289 126 2HB LEU 20 1HB LEU 20 1.196 -1.681 -1.681 127 HG LEU 20 HG LEU 20 2.718 -1.591 -1.591 128 1HD1 LEU 20 1HD1 LEU 20 -0.118 -0.680 -0.680 129 2HD1 LEU 20 3HD1 LEU 20 0.556 -0.918 -0.918 130 3HD1 LEU 20 2HD1 LEU 20 1.213 0.333 0.333 131 1HD2 LEU 20 1HD2 LEU 20 1.778 -3.750 -3.750 132 2HD2 LEU 20 3HD2 LEU 20 1.304 -3.404 -3.404 133 3HD2 LEU 20 2HD2 LEU 20 0.184 -3.079 -3.079 134 H ARG 21 H ARG 21 3.932 -0.698 -0.698 135 HA ARG 21 HA ARG 21 2.430 -1.972 -1.972 136 1HB ARG 21 2HB ARG 21 4.784 -0.109 -0.109 137 2HB ARG 21 1HB ARG 21 4.257 -0.858 -0.858 138 1HG ARG 21 2HG ARG 21 2.093 0.119 0.119 139 2HG ARG 21 1HG ARG 21 2.329 0.571 0.571 140 1HD ARG 21 2HD ARG 21 2.565 2.502 2.502 141 2HD ARG 21 1HD ARG 21 4.012 2.204 2.204 142 HE ARG 21 HE ARG 21 4.325 0.776 0.776 143 1HH1 ARG 21 1HH1 ARG 21 3.927 4.117 4.117 144 2HH1 ARG 21 2HH1 ARG 21 4.828 4.731 4.731 145 1HH2 ARG 21 1HH2 ARG 21 5.494 1.619 1.619 146 2HH2 ARG 21 2HH2 ARG 21 5.709 3.331 3.331 147 H LYS 22 H LYS 22 5.674 -2.512 -2.512 148 HA LYS 22 HA LYS 22 6.528 -4.304 -4.304 149 1HB LYS 22 2HB LYS 22 7.983 -3.080 -3.080 150 2HB LYS 22 1HB LYS 22 7.515 -4.365 -4.365 151 1HG LYS 22 2HG LYS 22 8.696 -5.979 -5.979 152 2HG LYS 22 1HG LYS 22 8.485 -5.181 -5.181 153 1HD LYS 22 2HD LYS 22 10.025 -3.336 -3.336 154 2HD LYS 22 1HD LYS 22 10.440 -4.502 -4.502 155 1HE LYS 22 2HE LYS 22 10.734 -6.083 -6.083 156 2HE LYS 22 1HE LYS 22 11.112 -4.524 -4.524 157 1HZ LYS 22 2HZ LYS 22 12.360 -5.543 -5.543 158 2HZ LYS 22 1HZ LYS 22 13.063 -5.671 -5.671 159 3HZ LYS 22 3HZ LYS 22 12.792 -4.143 -4.143 160 H ARG 23 H ARG 23 5.062 -4.751 -4.751 161 HA ARG 23 HA ARG 23 5.102 -7.595 -7.595 162 1HB ARG 23 2HB ARG 23 4.581 -5.815 -5.815 163 2HB ARG 23 1HB ARG 23 2.924 -6.193 -6.193 164 1HG ARG 23 2HG ARG 23 4.835 -8.462 -8.462 165 2HG ARG 23 1HG ARG 23 4.191 -7.663 -7.663 166 1HD ARG 23 2HD ARG 23 1.902 -8.049 -8.049 167 2HD ARG 23 1HD ARG 23 2.514 -8.791 -8.791 168 HE ARG 23 HE ARG 23 2.263 -10.051 -10.051 169 1HH1 ARG 23 1HH1 ARG 23 4.210 -9.963 -9.963 170 2HH1 ARG 23 2HH1 ARG 23 4.760 -11.592 -11.592 171 1HH2 ARG 23 1HH2 ARG 23 3.005 -12.171 -12.171 172 2HH2 ARG 23 2HH2 ARG 23 4.085 -12.834 -12.834 173 H ARG 24 H ARG 24 2.651 -5.189 -5.189 174 HA ARG 24 HA ARG 24 0.564 -6.973 -6.973 175 1HB ARG 24 2HB ARG 24 0.814 -4.255 -4.255 176 2HB ARG 24 1HB ARG 24 0.764 -4.558 -4.558 177 1HG ARG 24 2HG ARG 24 -1.230 -6.204 -6.204 178 2HG ARG 24 1HG ARG 24 -1.410 -4.567 -4.567 179 1HD ARG 24 2HD ARG 24 -1.400 -5.413 -5.413 180 2HD ARG 24 1HD ARG 24 -2.754 -4.750 -4.750 181 HE ARG 24 HE ARG 24 -0.455 -2.996 -2.996 182 1HH1 ARG 24 1HH1 ARG 24 -3.375 -4.011 -4.011 183 2HH1 ARG 24 2HH1 ARG 24 -3.543 -2.521 -2.521 184 1HH2 ARG 24 1HH2 ARG 24 -0.709 -1.072 -1.072 185 2HH2 ARG 24 2HH2 ARG 24 -2.047 -0.871 -0.871 186 H GLU 25 H GLU 25 3.310 -5.812 -5.812 187 HA GLU 25 HA GLU 25 2.507 -6.716 -6.716 188 1HB GLU 25 2HB GLU 25 5.117 -6.035 -6.035 189 2HB GLU 25 1HB GLU 25 5.144 -6.929 -6.929 190 1HG GLU 25 2HG GLU 25 3.480 -5.152 -5.152 191 2HG GLU 25 1HG GLU 25 3.967 -4.206 -4.206 192 H GLN 26 H GLN 26 4.405 -8.298 -8.298 193 HA GLN 26 HA GLN 26 4.953 -10.692 -10.692 194 1HB GLN 26 2HB GLN 26 4.657 -10.153 -10.153 195 2HB GLN 26 1HB GLN 26 5.239 -11.676 -11.676 196 1HG GLN 26 2HG GLN 26 7.214 -10.738 -10.738 197 2HG GLN 26 1HG GLN 26 6.522 -9.120 -9.120 198 1HE2 GLN 26 2HE2 GLN 26 7.978 -10.436 -10.436 199 2HE2 GLN 26 1HE2 GLN 26 7.649 -11.559 -11.559 200 H LEU 27 H LEU 27 2.268 -9.775 -9.775 201 HA LEU 27 HA LEU 27 0.966 -12.303 -12.303 202 1HB LEU 27 2HB LEU 27 -0.250 -9.569 -9.569 203 2HB LEU 27 1HB LEU 27 -0.969 -11.119 -11.119 204 HG LEU 27 HG LEU 27 1.723 -10.197 -10.197 205 1HD1 LEU 27 3HD1 LEU 27 -1.064 -9.673 -9.673 206 2HD1 LEU 27 2HD1 LEU 27 0.195 -9.977 -9.977 207 3HD1 LEU 27 1HD1 LEU 27 0.359 -8.633 -8.633 208 1HD2 LEU 27 3HD2 LEU 27 -0.197 -12.439 -12.439 209 2HD2 LEU 27 2HD2 LEU 27 1.493 -12.565 -12.565 210 3HD2 LEU 27 1HD2 LEU 27 1.078 -11.938 -11.938 211 H LYS 28 H LYS 28 0.888 -9.487 -9.487 212 HA LYS 28 HA LYS 28 -1.403 -10.399 -10.399 213 1HB LYS 28 2HB LYS 28 -0.736 -7.965 -7.965 214 2HB LYS 28 1HB LYS 28 0.586 -8.280 -8.280 215 1HG LYS 28 2HG LYS 28 -0.837 -8.589 -8.589 216 2HG LYS 28 1HG LYS 28 -2.180 -9.112 -9.112 217 1HD LYS 28 2HD LYS 28 -1.128 -6.285 -6.285 218 2HD LYS 28 1HD LYS 28 -2.356 -6.767 -6.767 219 1HE LYS 28 2HE LYS 28 -3.516 -7.803 -7.803 220 2HE LYS 28 1HE LYS 28 -2.547 -6.587 -6.587 221 1HZ LYS 28 2HZ LYS 28 -4.313 -5.990 -5.990 222 2HZ LYS 28 1HZ LYS 28 -4.792 -5.820 -5.820 223 3HZ LYS 28 3HZ LYS 28 -3.524 -4.874 -4.874 224 H HIS 29 H HIS 29 2.092 -10.550 -10.550 225 HA HIS 29 HA HIS 29 2.319 -11.326 -11.326 226 1HB HIS 29 2HB HIS 29 4.058 -11.841 -11.841 227 2HB HIS 29 1HB HIS 29 4.487 -12.416 -12.416 228 HD1 HIS 29 HD1 HIS 29 3.521 -9.981 -9.981 229 HD2 HIS 29 HD2 HIS 29 5.795 -9.666 -9.666 230 HE1 HIS 29 HE1 HIS 29 4.681 -7.733 -7.733 231 H LYS 30 H LYS 30 1.542 -13.115 -13.115 232 HA LYS 30 HA LYS 30 1.768 -15.700 -15.700 233 1HB LYS 30 2HB LYS 30 2.112 -15.110 -15.110 234 2HB LYS 30 1HB LYS 30 0.360 -15.304 -15.304 235 1HG LYS 30 2HG LYS 30 0.452 -17.562 -17.562 236 2HG LYS 30 1HG LYS 30 2.055 -17.394 -17.394 237 1HD LYS 30 2HD LYS 30 1.646 -16.938 -16.938 238 2HD LYS 30 1HD LYS 30 1.861 -18.571 -18.571 239 1HE LYS 30 2HE LYS 30 3.774 -16.295 -16.295 240 2HE LYS 30 1HE LYS 30 4.003 -17.445 -17.445 241 1HZ LYS 30 2HZ LYS 30 3.775 -19.220 -19.220 242 2HZ LYS 30 1HZ LYS 30 3.967 -17.980 -17.980 243 3HZ LYS 30 3HZ LYS 30 5.205 -18.303 -18.303 244 H LEU 31 H LEU 31 -0.842 -13.651 -13.651 245 HA LEU 31 HA LEU 31 -2.968 -15.361 -15.361 246 1HB LEU 31 2HB LEU 31 -2.800 -13.080 -13.080 247 2HB LEU 31 1HB LEU 31 -3.538 -12.460 -12.460 248 HG LEU 31 HG LEU 31 -5.270 -13.180 -13.180 249 1HD1 LEU 31 1HD1 LEU 31 -5.496 -13.544 -13.544 250 2HD1 LEU 31 3HD1 LEU 31 -5.138 -15.242 -15.242 251 3HD1 LEU 31 2HD1 LEU 31 -6.570 -14.495 -14.495 252 1HD2 LEU 31 3HD2 LEU 31 -3.627 -15.000 -15.000 253 2HD2 LEU 31 2HD2 LEU 31 -5.364 -15.308 -15.308 254 3HD2 LEU 31 1HD2 LEU 31 -4.349 -16.027 -16.027 255 H GLU 32 H GLU 32 -1.466 -12.546 -12.546 256 HA GLU 32 HA GLU 32 -3.166 -12.429 -12.429 257 1HB GLU 32 2HB GLU 32 -1.441 -10.696 -10.696 258 2HB GLU 32 1HB GLU 32 -0.239 -11.700 -11.700 259 1HG GLU 32 2HG GLU 32 -1.105 -11.269 -11.269 260 2HG GLU 32 1HG GLU 32 -2.730 -10.965 -10.965 261 H GLN 33 H GLN 33 -0.362 -14.398 -14.398 262 HA GLN 33 HA GLN 33 0.243 -15.317 -15.317 263 1HB GLN 33 2HB GLN 33 1.406 -15.697 -15.697 264 2HB GLN 33 1HB GLN 33 0.513 -17.215 -17.215 265 1HG GLN 33 2HG GLN 33 1.489 -17.301 -17.301 266 2HG GLN 33 1HG GLN 33 2.686 -16.176 -16.176 267 1HE2 GLN 33 2HE2 GLN 33 3.597 -19.868 -19.868 268 2HE2 GLN 33 1HE2 GLN 33 2.939 -19.120 -19.120 269 H LEU 34 H LEU 34 -2.208 -16.267 -16.267 270 HA LEU 34 HA LEU 34 -4.020 -17.669 -17.669 271 1HB LEU 34 2HB LEU 34 -3.441 -17.368 -17.368 272 2HB LEU 34 1HB LEU 34 -4.867 -18.176 -18.176 273 HG LEU 34 HG LEU 34 -4.265 -15.456 -15.456 274 1HD1 LEU 34 2HD1 LEU 34 -3.904 -15.394 -15.394 275 2HD1 LEU 34 1HD1 LEU 34 -5.606 -15.827 -15.827 276 3HD1 LEU 34 3HD1 LEU 34 -5.150 -14.313 -14.313 277 1HD2 LEU 34 1HD2 LEU 34 -6.249 -17.101 -17.101 278 2HD2 LEU 34 3HD2 LEU 34 -6.586 -15.382 -15.382 279 3HD2 LEU 34 2HD2 LEU 34 -6.896 -16.504 -16.504 280 1HN NH2 35 1HT LEU 34 -2.329 -19.044 -19.044 281 2HN NH2 35 2HT LEU 34 -2.025 -20.548 -20.548 282 1H ACE 2 1HA ACE 2 -2.180 26.646 26.646 283 2H ACE 2 2HA ACE 2 -3.762 26.410 26.410 284 3H ACE 2 3HA ACE 2 -2.488 27.242 27.242 285 H CYS 3 H CYS 3 -3.988 24.276 24.276 286 HA CYS 3 HA CYS 3 -1.841 22.857 22.857 287 1HB CYS 3 2HB CYS 3 -2.483 20.800 20.800 288 2HB CYS 3 1HB CYS 3 -1.751 22.055 22.055 289 H GLY 4 H GLY 4 -3.281 23.649 23.649 290 1HA GLY 4 2HA GLY 4 -5.819 22.240 22.240 291 2HA GLY 4 1HA GLY 4 -5.132 23.415 23.415 292 H GLY 5 H GLY 5 -5.254 20.072 20.072 293 1HA GLY 5 2HA GLY 5 -5.143 18.556 18.556 294 2HA GLY 5 1HA GLY 5 -3.598 19.337 19.337 295 H MET 6 H MET 6 -2.646 19.511 19.511 296 HA MET 6 HA MET 6 -1.437 16.980 16.980 297 1HB MET 6 2HB MET 6 -1.626 19.418 19.418 298 2HB MET 6 1HB MET 6 -0.838 17.945 17.945 299 1HG MET 6 2HG MET 6 0.685 17.988 17.988 300 2HG MET 6 1HG MET 6 -0.125 19.422 19.422 301 1HE MET 6 3HE MET 6 -0.500 21.457 21.457 302 2HE MET 6 2HE MET 6 0.773 22.288 22.288 303 3HE MET 6 1HE MET 6 1.052 21.799 21.799 304 H ARG 7 H ARG 7 -4.322 18.417 18.417 305 HA ARG 7 HA ARG 7 -4.732 16.655 16.655 306 1HB ARG 7 2HB ARG 7 -6.012 18.835 18.835 307 2HB ARG 7 1HB ARG 7 -7.032 17.728 17.728 308 1HG ARG 7 2HG ARG 7 -8.161 17.598 17.598 309 2HG ARG 7 1HG ARG 7 -6.930 16.383 16.383 310 1HD ARG 7 2HD ARG 7 -5.784 17.750 17.750 311 2HD ARG 7 1HD ARG 7 -6.215 19.215 19.215 312 HE ARG 7 HE ARG 7 -7.594 18.142 18.142 313 1HH1 ARG 7 1HH1 ARG 7 -8.163 19.691 19.691 314 2HH1 ARG 7 2HH1 ARG 7 -9.666 20.386 20.386 315 1HH2 ARG 7 1HH2 ARG 7 -9.558 19.068 19.068 316 2HH2 ARG 7 2HH2 ARG 7 -10.450 20.037 20.037 317 H ARG 8 H ARG 8 -5.550 16.420 16.420 318 HA ARG 8 HA ARG 8 -7.106 14.028 14.028 319 1HB ARG 8 2HB ARG 8 -5.847 15.484 15.484 320 2HB ARG 8 1HB ARG 8 -6.583 13.896 13.896 321 1HG ARG 8 2HG ARG 8 -8.661 14.827 14.827 322 2HG ARG 8 1HG ARG 8 -7.918 16.422 16.422 323 1HD ARG 8 2HD ARG 8 -8.034 16.427 16.427 324 2HD ARG 8 1HD ARG 8 -8.094 14.671 14.671 325 HE ARG 8 HE ARG 8 -10.335 16.427 16.427 326 1HH1 ARG 8 1HH1 ARG 8 -9.155 13.300 13.300 327 2HH1 ARG 8 2HH1 ARG 8 -10.741 12.631 12.631 328 1HH2 ARG 8 1HH2 ARG 8 -12.384 15.516 15.516 329 2HH2 ARG 8 2HH2 ARG 8 -12.555 13.873 13.873 330 H LYS 9 H LYS 9 -3.719 14.763 14.763 331 HA LYS 9 HA LYS 9 -2.957 12.087 12.087 332 1HB LYS 9 2HB LYS 9 -1.532 14.629 14.629 333 2HB LYS 9 1HB LYS 9 -0.629 13.122 13.122 334 1HG LYS 9 2HG LYS 9 -2.271 13.425 13.425 335 2HG LYS 9 1HG LYS 9 -0.827 14.432 14.432 336 1HD LYS 9 2HD LYS 9 0.612 12.607 12.607 337 2HD LYS 9 1HD LYS 9 -0.616 11.521 11.521 338 1HE LYS 9 2HE LYS 9 -1.814 11.584 11.584 339 2HE LYS 9 1HE LYS 9 -0.572 12.653 12.653 340 1HZ LYS 9 3HZ LYS 9 1.029 10.806 10.806 341 2HZ LYS 9 2HZ LYS 9 -0.352 9.817 9.817 342 3HZ LYS 9 1HZ LYS 9 0.110 10.567 10.567 343 H ASN 10 H ASN 10 -2.930 14.013 14.013 344 HA ASN 10 HA ASN 10 -1.654 12.003 12.003 345 1HB ASN 10 2HB ASN 10 -3.001 14.611 14.611 346 2HB ASN 10 1HB ASN 10 -2.864 13.487 13.487 347 1HD2 ASN 10 1HD2 ASN 10 -1.060 15.603 15.603 348 2HD2 ASN 10 2HD2 ASN 10 0.449 15.383 15.383 349 H ASP 11 H ASP 11 -4.983 12.883 12.883 350 HA ASP 11 HA ASP 11 -6.266 11.304 11.304 351 1HB ASP 11 2HB ASP 11 -7.354 13.067 13.067 352 2HB ASP 11 1HB ASP 11 -7.337 11.890 11.890 353 H THR 12 H THR 12 -5.060 10.579 10.579 354 HA THR 12 HA THR 12 -6.176 7.939 7.939 355 HB THR 12 HB THR 12 -3.769 8.865 8.865 356 HG1 THR 12 HG1 THR 12 -5.058 10.027 10.027 357 1HG2 THR 12 2HG2 THR 12 -5.939 6.818 6.818 358 2HG2 THR 12 1HG2 THR 12 -5.224 7.504 7.504 359 3HG2 THR 12 3HG2 THR 12 -4.208 6.658 6.658 360 H HIS 13 H HIS 13 -3.206 9.347 9.347 361 HA HIS 13 HA HIS 13 -1.597 7.049 7.049 362 1HB HIS 13 2HB HIS 13 -1.670 9.669 9.669 363 2HB HIS 13 1HB HIS 13 -0.706 8.377 8.377 364 HD1 HIS 13 HD1 HIS 13 0.956 7.141 7.141 365 HD2 HIS 13 HD2 HIS 13 -0.298 11.034 11.034 366 HE1 HIS 13 HE1 HIS 13 2.561 8.067 8.067 367 H GLN 14 H GLN 14 -3.823 8.450 8.450 368 HA GLN 14 HA GLN 14 -3.414 6.481 6.481 369 1HB GLN 14 2HB GLN 14 -5.799 8.279 8.279 370 2HB GLN 14 1HB GLN 14 -5.540 7.327 7.327 371 1HG GLN 14 2HG GLN 14 -3.157 8.586 8.586 372 2HG GLN 14 1HG GLN 14 -4.161 9.798 9.798 373 1HE2 GLN 14 2HE2 GLN 14 -4.275 9.618 9.618 374 2HE2 GLN 14 1HE2 GLN 14 -3.018 9.001 9.001 375 H GLN 15 H GLN 15 -5.955 6.873 6.873 376 HA GLN 15 HA GLN 15 -7.419 4.553 4.553 377 1HB GLN 15 2HB GLN 15 -7.138 6.067 6.067 378 2HB GLN 15 1HB GLN 15 -8.252 4.717 4.717 379 1HG GLN 15 2HG GLN 15 -9.614 5.894 5.894 380 2HG GLN 15 1HG GLN 15 -8.300 6.936 6.936 381 1HE2 GLN 15 2HE2 GLN 15 -9.703 7.854 7.854 382 2HE2 GLN 15 1HE2 GLN 15 -9.357 6.238 6.238 383 H ASP 16 H ASP 16 -4.791 5.096 5.096 384 HA ASP 16 HA ASP 16 -4.737 2.505 2.505 385 1HB ASP 16 2HB ASP 16 -3.503 4.603 4.603 386 2HB ASP 16 1HB ASP 16 -2.282 4.209 4.209 387 H ILE 17 H ILE 17 -3.173 3.896 3.896 388 HA ILE 17 HA ILE 17 -1.502 1.709 1.709 389 HB ILE 17 HB ILE 17 -2.662 4.004 4.004 390 1HG1 ILE 17 2HG1 ILE 17 0.222 3.203 3.203 391 2HG1 ILE 17 1HG1 ILE 17 -0.641 4.092 4.092 392 1HG2 ILE 17 3HG2 ILE 17 -1.417 1.517 1.517 393 2HG2 ILE 17 2HG2 ILE 17 -0.914 3.057 3.057 394 3HG2 ILE 17 1HG2 ILE 17 -2.615 2.589 2.589 395 1HD1 ILE 17 1HD1 ILE 17 -0.367 4.976 4.976 396 2HD1 ILE 17 3HD1 ILE 17 0.567 5.619 5.619 397 3HD1 ILE 17 2HD1 ILE 17 -1.178 5.872 5.872 398 H ASP 18 H ASP 18 -4.309 2.670 2.670 399 HA ASP 18 HA ASP 18 -4.726 0.361 0.361 400 1HB ASP 18 2HB ASP 18 -6.444 2.624 2.624 401 2HB ASP 18 1HB ASP 18 -7.314 1.161 1.161 402 H ASP 19 H ASP 19 -5.679 1.019 1.019 403 HA ASP 19 HA ASP 19 -7.401 -1.241 -1.241 404 1HB ASP 19 2HB ASP 19 -7.399 0.769 0.769 405 2HB ASP 19 1HB ASP 19 -5.864 0.204 0.204 406 H LEU 20 H LEU 20 -3.969 -0.640 -0.640 407 HA LEU 20 HA LEU 20 -3.324 -3.046 -3.046 408 1HB LEU 20 2HB LEU 20 -1.716 -1.164 -1.164 409 2HB LEU 20 1HB LEU 20 -1.006 -2.615 -2.615 410 HG LEU 20 HG LEU 20 -2.572 -0.795 -0.795 411 1HD1 LEU 20 2HD1 LEU 20 0.282 -0.301 -0.301 412 2HD1 LEU 20 1HD1 LEU 20 -0.529 0.546 0.546 413 3HD1 LEU 20 3HD1 LEU 20 -1.103 0.738 0.738 414 1HD2 LEU 20 1HD2 LEU 20 -0.367 -2.812 -2.812 415 2HD2 LEU 20 3HD2 LEU 20 -1.810 -2.639 -2.639 416 3HD2 LEU 20 2HD2 LEU 20 -0.444 -1.546 -1.546 417 H LYS 21 H LYS 21 -2.807 -2.192 -2.192 418 HA LYS 21 HA LYS 21 -2.088 -4.743 -4.743 419 1HB LYS 21 2HB LYS 21 -3.106 -2.259 -2.259 420 2HB LYS 21 1HB LYS 21 -3.213 -3.746 -3.746 421 1HG LYS 21 2HG LYS 21 -0.640 -3.284 -3.284 422 2HG LYS 21 1HG LYS 21 -0.991 -2.200 -2.200 423 1HD LYS 21 2HD LYS 21 -1.694 -4.547 -4.547 424 2HD LYS 21 1HD LYS 21 -0.459 -5.125 -5.125 425 1HE LYS 21 2HE LYS 21 0.194 -2.680 -2.680 426 2HE LYS 21 1HE LYS 21 0.148 -4.202 -4.202 427 1HZ LYS 21 1HZ LYS 21 1.579 -4.062 -4.062 428 2HZ LYS 21 3HZ LYS 21 2.321 -3.450 -3.450 429 3HZ LYS 21 2HZ LYS 21 1.851 -5.082 -5.082 430 H ARG 22 H ARG 22 -5.237 -3.322 -3.322 431 HA ARG 22 HA ARG 22 -6.806 -5.182 -5.182 432 1HB ARG 22 2HB ARG 22 -7.335 -3.275 -3.275 433 2HB ARG 22 1HB ARG 22 -8.542 -4.497 -4.497 434 1HG ARG 22 2HG ARG 22 -7.337 -2.717 -2.717 435 2HG ARG 22 1HG ARG 22 -8.783 -2.261 -2.261 436 1HD ARG 22 2HD ARG 22 -8.654 -4.949 -4.949 437 2HD ARG 22 1HD ARG 22 -9.020 -3.524 -3.524 438 HE ARG 22 HE ARG 22 -11.053 -3.276 -3.276 439 1HH1 ARG 22 1HH1 ARG 22 -9.199 -5.996 -5.996 440 2HH1 ARG 22 2HH1 ARG 22 -10.549 -6.668 -6.668 441 1HH2 ARG 22 1HH2 ARG 22 -12.769 -4.198 -4.198 442 2HH2 ARG 22 2HH2 ARG 22 -12.546 -5.665 -5.665 443 H GLN 23 H GLN 23 -6.391 -4.990 -4.990 444 HA GLN 23 HA GLN 23 -7.378 -7.626 -7.626 445 1HB GLN 23 2HB GLN 23 -6.565 -7.335 -7.335 446 2HB GLN 23 1HB GLN 23 -7.507 -5.951 -5.951 447 1HG GLN 23 2HG GLN 23 -5.765 -4.562 -4.562 448 2HG GLN 23 1HG GLN 23 -4.725 -5.554 -5.554 449 1HE2 GLN 23 2HE2 GLN 23 -4.820 -6.504 -6.504 450 2HE2 GLN 23 1HE2 GLN 23 -6.249 -5.985 -5.985 451 H ASN 24 H ASN 24 -4.201 -6.329 -6.329 452 HA ASN 24 HA ASN 24 -2.660 -8.501 -8.501 453 1HB ASN 24 2HB ASN 24 -2.172 -6.346 -6.346 454 2HB ASN 24 1HB ASN 24 -1.011 -7.654 -7.654 455 1HD2 ASN 24 2HD2 ASN 24 0.200 -5.160 -5.160 456 2HD2 ASN 24 1HD2 ASN 24 0.238 -5.495 -5.495 457 H ALA 25 H ALA 25 -4.403 -7.927 -7.927 458 HA ALA 25 HA ALA 25 -3.271 -10.153 -10.153 459 1HB ALA 25 2HB ALA 25 -4.459 -8.069 -8.069 460 2HB ALA 25 1HB ALA 25 -5.953 -8.930 -8.930 461 3HB ALA 25 3HB ALA 25 -4.781 -9.636 -9.636 462 H LEU 26 H LEU 26 -6.336 -9.556 -9.556 463 HA LEU 26 HA LEU 26 -7.374 -12.185 -12.185 464 1HB LEU 26 2HB LEU 26 -8.106 -9.839 -9.839 465 2HB LEU 26 1HB LEU 26 -8.762 -11.414 -11.414 466 HG LEU 26 HG LEU 26 -9.492 -11.664 -11.664 467 1HD1 LEU 26 1HD1 LEU 26 -8.815 -8.707 -8.707 468 2HD1 LEU 26 3HD1 LEU 26 -9.686 -9.556 -9.556 469 3HD1 LEU 26 2HD1 LEU 26 -8.001 -9.957 -9.957 470 1HD2 LEU 26 3HD2 LEU 26 -10.901 -10.833 -10.833 471 2HD2 LEU 26 2HD2 LEU 26 -11.530 -10.539 -10.539 472 3HD2 LEU 26 1HD2 LEU 26 -10.740 -9.236 -9.236 473 H LEU 27 H LEU 27 -5.406 -10.665 -10.665 474 HA LEU 27 HA LEU 27 -5.600 -12.673 -12.673 475 1HB LEU 27 2HB LEU 27 -3.547 -10.570 -10.570 476 2HB LEU 27 1HB LEU 27 -3.246 -11.763 -11.763 477 HG LEU 27 HG LEU 27 -5.847 -10.257 -10.257 478 1HD1 LEU 27 1HD1 LEU 27 -3.960 -8.602 -8.602 479 2HD1 LEU 27 3HD1 LEU 27 -3.304 -9.297 -9.297 480 3HD1 LEU 27 2HD1 LEU 27 -4.877 -8.500 -8.500 481 1HD2 LEU 27 2HD2 LEU 27 -4.146 -11.712 -11.712 482 2HD2 LEU 27 1HD2 LEU 27 -5.831 -12.005 -12.005 483 3HD2 LEU 27 3HD2 LEU 27 -5.399 -10.581 -10.581 484 H GLU 28 H GLU 28 -3.280 -12.178 -12.178 485 HA GLU 28 HA GLU 28 -1.588 -14.354 -14.354 486 1HB GLU 28 2HB GLU 28 -1.132 -12.546 -12.546 487 2HB GLU 28 1HB GLU 28 -2.346 -13.259 -13.259 488 1HG GLU 28 2HG GLU 28 -1.014 -15.031 -15.031 489 2HG GLU 28 1HG GLU 28 -0.273 -15.114 -15.114 490 H GLN 29 H GLN 29 -4.540 -14.156 -14.156 491 HA GLN 29 HA GLN 29 -4.552 -16.749 -16.749 492 1HB GLN 29 2HB GLN 29 -6.668 -14.728 -14.728 493 2HB GLN 29 1HB GLN 29 -7.167 -16.375 -16.375 494 1HG GLN 29 2HG GLN 29 -6.047 -16.313 -16.313 495 2HG GLN 29 1HG GLN 29 -5.231 -14.803 -14.803 496 1HE2 GLN 29 2HE2 GLN 29 -8.741 -14.573 -14.573 497 2HE2 GLN 29 1HE2 GLN 29 -7.734 -15.938 -15.938 498 H GLN 30 H GLN 30 -5.614 -15.536 -15.536 499 HA GLN 30 HA GLN 30 -6.703 -18.095 -18.095 500 1HB GLN 30 2HB GLN 30 -6.252 -15.460 -15.460 501 2HB GLN 30 1HB GLN 30 -6.768 -16.900 -16.900 502 1HG GLN 30 2HG GLN 30 -8.263 -16.245 -16.245 503 2HG GLN 30 1HG GLN 30 -8.524 -15.186 -15.186 504 1HE2 GLN 30 2HE2 GLN 30 -9.846 -19.056 -19.056 505 2HE2 GLN 30 1HE2 GLN 30 -8.787 -18.566 -18.566 506 H VAL 31 H VAL 31 -3.761 -16.223 -16.223 507 HA VAL 31 HA VAL 31 -2.614 -17.897 -17.897 508 HB VAL 31 HB VAL 31 -1.239 -16.052 -16.052 509 1HG1 VAL 31 1HG1 VAL 31 0.226 -17.728 -17.728 510 2HG1 VAL 31 3HG1 VAL 31 -0.308 -17.044 -17.044 511 3HG1 VAL 31 2HG1 VAL 31 0.605 -16.053 -16.053 512 1HG2 VAL 31 1HG2 VAL 31 -3.111 -15.348 -15.348 513 2HG2 VAL 31 3HG2 VAL 31 -1.820 -14.291 -14.291 514 3HG2 VAL 31 2HG2 VAL 31 -1.614 -15.215 -15.215 515 H ARG 32 H ARG 32 -2.667 -17.935 -17.935 516 HA ARG 32 HA ARG 32 -0.542 -19.719 -19.719 517 1HB ARG 32 2HB ARG 32 -1.774 -18.397 -18.397 518 2HB ARG 32 1HB ARG 32 -3.105 -19.544 -19.544 519 1HG ARG 32 2HG ARG 32 -1.906 -20.504 -20.504 520 2HG ARG 32 1HG ARG 32 -1.199 -21.335 -21.335 521 1HD ARG 32 2HD ARG 32 0.725 -19.950 -19.950 522 2HD ARG 32 1HD ARG 32 -0.038 -18.758 -18.758 523 HE ARG 32 HE ARG 32 0.000 -21.017 -21.017 524 1HH1 ARG 32 1HH1 ARG 32 2.439 -19.267 -19.267 525 2HH1 ARG 32 2HH1 ARG 32 3.719 -19.724 -19.724 526 1HH2 ARG 32 1HH2 ARG 32 1.700 -21.589 -21.589 527 2HH2 ARG 32 2HH2 ARG 32 3.306 -21.027 -21.027 528 H ALA 33 H ALA 33 -3.881 -20.247 -20.247 529 HA ALA 33 HA ALA 33 -3.498 -23.163 -23.163 530 1HB ALA 33 3HB ALA 33 -5.909 -21.384 -21.384 531 2HB ALA 33 2HB ALA 33 -6.016 -23.071 -23.071 532 3HB ALA 33 1HB ALA 33 -5.565 -22.674 -22.674 533 H LEU 34 H LEU 34 -5.234 -21.025 -21.025 534 HA LEU 34 HA LEU 34 -5.332 -20.986 -20.986 535 1HB LEU 34 2HB LEU 34 -2.570 -22.207 -22.207 536 2HB LEU 34 1HB LEU 34 -3.273 -21.557 -21.557 537 HG LEU 34 HG LEU 34 -3.015 -19.911 -19.911 538 1HD1 LEU 34 3HD1 LEU 34 -0.776 -20.705 -20.705 539 2HD1 LEU 34 2HD1 LEU 34 -1.109 -20.018 -20.018 540 3HD1 LEU 34 1HD1 LEU 34 -0.974 -18.963 -18.963 541 1HD2 LEU 34 2HD2 LEU 34 -3.698 -19.423 -19.423 542 2HD2 LEU 34 1HD2 LEU 34 -4.534 -18.861 -18.861 543 3HD2 LEU 34 3HD2 LEU 34 -3.004 -18.124 -18.124 544 1HN NH2 35 1HT LEU 34 -6.973 -22.482 -22.482 545 2HN NH2 35 2HT LEU 34 -6.680 -24.126 -24.126 Start of MODEL 20 1 1H ACE 2 1HA ACE 2 5.819 25.428 25.428 2 2H ACE 2 2HA ACE 2 6.724 26.090 26.090 3 3H ACE 2 3HA ACE 2 5.560 27.099 27.099 4 H CYS 3 H CYS 3 5.390 23.768 23.768 5 HA CYS 3 HA CYS 3 2.845 24.460 24.460 6 1HB CYS 3 2HB CYS 3 4.055 21.906 21.906 7 2HB CYS 3 1HB CYS 3 2.857 21.845 21.845 8 H GLY 4 H GLY 4 5.618 22.317 22.317 9 1HA GLY 4 2HA GLY 4 6.922 22.163 22.163 10 2HA GLY 4 1HA GLY 4 6.003 23.496 23.496 11 H GLY 5 H GLY 5 6.218 20.052 20.052 12 1HA GLY 5 2HA GLY 5 5.501 18.634 18.634 13 2HA GLY 5 1HA GLY 5 4.131 19.718 19.718 14 H VAL 6 H VAL 6 3.277 20.030 20.030 15 HA VAL 6 HA VAL 6 1.766 17.633 17.633 16 HB VAL 6 HB VAL 6 2.075 19.943 19.943 17 1HG1 VAL 6 2HG1 VAL 6 0.998 17.863 17.863 18 2HG1 VAL 6 1HG1 VAL 6 -0.182 17.963 17.963 19 3HG1 VAL 6 3HG1 VAL 6 -0.123 19.223 19.223 20 1HG2 VAL 6 1HG2 VAL 6 0.147 19.558 19.558 21 2HG2 VAL 6 3HG2 VAL 6 1.422 20.772 20.772 22 3HG2 VAL 6 2HG2 VAL 6 0.048 20.850 20.850 23 H GLN 7 H GLN 7 4.609 19.044 19.044 24 HA GLN 7 HA GLN 7 4.734 17.279 17.279 25 1HB GLN 7 2HB GLN 7 5.987 19.506 19.506 26 2HB GLN 7 1HB GLN 7 7.143 18.556 18.556 27 1HG GLN 7 2HG GLN 7 6.997 16.968 16.968 28 2HG GLN 7 1HG GLN 7 6.558 18.488 18.488 29 1HE2 GLN 7 2HE2 GLN 7 10.390 17.850 17.850 30 2HE2 GLN 7 1HE2 GLN 7 9.187 16.671 16.671 31 H ALA 8 H ALA 8 5.935 17.148 17.148 32 HA ALA 8 HA ALA 8 7.630 14.878 14.878 33 1HB ALA 8 2HB ALA 8 7.699 16.520 16.520 34 2HB ALA 8 1HB ALA 8 6.271 15.698 15.698 35 3HB ALA 8 3HB ALA 8 7.787 14.814 14.814 36 H GLU 9 H GLU 9 4.264 15.313 15.313 37 HA GLU 9 HA GLU 9 3.817 12.530 12.530 38 1HB GLU 9 2HB GLU 9 1.820 14.741 14.741 39 2HB GLU 9 1HB GLU 9 1.446 13.156 13.156 40 1HG GLU 9 2HG GLU 9 2.647 13.607 13.607 41 2HG GLU 9 1HG GLU 9 3.465 14.998 14.998 42 H GLU 10 H GLU 10 3.438 14.646 14.646 43 HA GLU 10 HA GLU 10 1.861 12.924 12.924 44 1HB GLU 10 2HB GLU 10 2.296 15.369 15.369 45 2HB GLU 10 1HB GLU 10 3.907 14.914 14.914 46 1HG GLU 10 2HG GLU 10 2.548 13.183 13.183 47 2HG GLU 10 1HG GLU 10 1.245 14.347 14.347 48 H GLN 11 H GLN 11 5.380 13.474 13.474 49 HA GLN 11 HA GLN 11 6.064 11.540 11.540 50 1HB GLN 11 2HB GLN 11 7.566 13.364 13.364 51 2HB GLN 11 1HB GLN 11 7.798 12.314 12.314 52 1HG GLN 11 2HG GLN 11 8.403 10.490 10.490 53 2HG GLN 11 1HG GLN 11 8.611 11.841 11.841 54 1HE2 GLN 11 2HE2 GLN 11 11.942 11.936 11.936 55 2HE2 GLN 11 1HE2 GLN 11 10.952 11.535 11.535 56 H LYS 12 H LYS 12 5.442 11.327 11.327 57 HA LYS 12 HA LYS 12 6.487 8.707 8.707 58 1HB LYS 12 2HB LYS 12 5.679 10.583 10.583 59 2HB LYS 12 1HB LYS 12 4.184 9.652 9.652 60 1HG LYS 12 2HG LYS 12 5.514 7.582 7.582 61 2HG LYS 12 1HG LYS 12 6.934 8.601 8.601 62 1HD LYS 12 2HD LYS 12 5.254 9.901 9.901 63 2HD LYS 12 1HD LYS 12 4.514 8.304 8.304 64 1HE LYS 12 2HE LYS 12 7.467 8.809 8.809 65 2HE LYS 12 1HE LYS 12 6.286 8.713 8.713 66 1HZ LYS 12 1HZ LYS 12 5.694 6.487 6.487 67 2HZ LYS 12 3HZ LYS 12 6.878 6.582 6.582 68 3HZ LYS 12 2HZ LYS 12 7.337 6.584 6.584 69 H LEU 13 H LEU 13 3.330 9.971 9.971 70 HA LEU 13 HA LEU 13 1.892 7.534 7.534 71 1HB LEU 13 2HB LEU 13 1.461 10.123 10.123 72 2HB LEU 13 1HB LEU 13 0.420 8.739 8.739 73 HG LEU 13 HG LEU 13 0.929 9.455 9.455 74 1HD1 LEU 13 3HD1 LEU 13 0.325 11.556 11.556 75 2HD1 LEU 13 2HD1 LEU 13 -1.266 10.810 10.810 76 3HD1 LEU 13 1HD1 LEU 13 -0.631 11.218 11.218 77 1HD2 LEU 13 3HD2 LEU 13 -1.280 8.226 8.226 78 2HD2 LEU 13 2HD2 LEU 13 -0.395 7.517 7.517 79 3HD2 LEU 13 1HD2 LEU 13 -1.580 8.791 8.791 80 H ILE 14 H ILE 14 3.740 9.061 9.061 81 HA ILE 14 HA ILE 14 3.040 7.191 7.191 82 HB ILE 14 HB ILE 14 5.536 8.898 8.898 83 1HG1 ILE 14 2HG1 ILE 14 2.889 9.502 9.502 84 2HG1 ILE 14 1HG1 ILE 14 3.377 10.166 10.166 85 1HG2 ILE 14 1HG2 ILE 14 4.314 7.183 7.183 86 2HG2 ILE 14 3HG2 ILE 14 4.987 8.727 8.727 87 3HG2 ILE 14 2HG2 ILE 14 6.011 7.551 7.551 88 1HD1 ILE 14 1HD1 ILE 14 5.205 10.448 10.448 89 2HD1 ILE 14 3HD1 ILE 14 3.837 11.546 11.546 90 3HD1 ILE 14 2HD1 ILE 14 5.076 11.468 11.468 91 H SER 15 H SER 15 6.019 7.564 7.564 92 HA SER 15 HA SER 15 7.284 5.222 5.222 93 1HB SER 15 2HB SER 15 8.706 5.426 5.426 94 2HB SER 15 1HB SER 15 8.448 7.008 7.008 95 HG SER 15 HG SER 15 7.261 5.886 5.886 96 H GLU 16 H GLU 16 4.910 5.768 5.768 97 HA GLU 16 HA GLU 16 5.146 3.188 3.188 98 1HB GLU 16 2HB GLU 16 3.117 5.400 5.400 99 2HB GLU 16 1HB GLU 16 2.756 3.828 3.828 100 1HG GLU 16 2HG GLU 16 5.398 5.074 5.074 101 2HG GLU 16 1HG GLU 16 3.962 5.740 5.740 102 H GLU 17 H GLU 17 2.872 4.620 4.620 103 HA GLU 17 HA GLU 17 1.314 2.271 2.271 104 1HB GLU 17 2HB GLU 17 0.621 4.616 4.616 105 2HB GLU 17 1HB GLU 17 1.711 4.489 4.489 106 1HG GLU 17 2HG GLU 17 0.400 2.210 2.210 107 2HG GLU 17 1HG GLU 17 -0.855 3.045 3.045 108 H ASP 18 H ASP 18 4.192 3.553 3.553 109 HA ASP 18 HA ASP 18 4.282 1.828 1.828 110 1HB ASP 18 2HB ASP 18 5.736 3.856 3.856 111 2HB ASP 18 1HB ASP 18 6.678 2.897 2.897 112 H LEU 19 H LEU 19 5.205 1.382 1.382 113 HA LEU 19 HA LEU 19 6.681 -1.045 -1.045 114 1HB LEU 19 2HB LEU 19 6.661 0.626 0.626 115 2HB LEU 19 1HB LEU 19 5.368 -0.431 -0.431 116 HG LEU 19 HG LEU 19 8.025 -1.509 -1.509 117 1HD1 LEU 19 1HD1 LEU 19 8.005 0.147 0.147 118 2HD1 LEU 19 3HD1 LEU 19 7.345 -1.255 -1.255 119 3HD1 LEU 19 2HD1 LEU 19 8.927 -1.356 -1.356 120 1HD2 LEU 19 1HD2 LEU 19 5.546 -2.573 -2.573 121 2HD2 LEU 19 3HD2 LEU 19 6.630 -3.337 -3.337 122 3HD2 LEU 19 2HD2 LEU 19 7.076 -3.264 -3.264 123 H LEU 20 H LEU 20 3.350 -0.226 -0.226 124 HA LEU 20 HA LEU 20 2.483 -2.867 -2.867 125 1HB LEU 20 2HB LEU 20 1.146 -0.276 -0.276 126 2HB LEU 20 1HB LEU 20 0.195 -1.755 -1.755 127 HG LEU 20 HG LEU 20 1.865 -1.187 -1.187 128 1HD1 LEU 20 1HD1 LEU 20 0.314 0.720 0.720 129 2HD1 LEU 20 3HD1 LEU 20 -1.034 -0.413 -0.413 130 3HD1 LEU 20 2HD1 LEU 20 -0.137 -0.241 -0.241 131 1HD2 LEU 20 3HD2 LEU 20 -0.506 -2.950 -2.950 132 2HD2 LEU 20 2HD2 LEU 20 1.106 -3.456 -3.456 133 3HD2 LEU 20 1HD2 LEU 20 0.030 -2.661 -2.661 134 H ARG 21 H ARG 21 2.299 -0.881 -0.881 135 HA ARG 21 HA ARG 21 0.978 -2.766 -2.766 136 1HB ARG 21 2HB ARG 21 1.918 -1.471 -1.471 137 2HB ARG 21 1HB ARG 21 1.167 -0.443 -0.443 138 1HG ARG 21 2HG ARG 21 3.323 0.123 0.123 139 2HG ARG 21 1HG ARG 21 4.132 -1.042 -1.042 140 1HD ARG 21 2HD ARG 21 2.628 1.428 1.428 141 2HD ARG 21 1HD ARG 21 4.375 1.215 1.215 142 HE ARG 21 HE ARG 21 3.472 -0.872 -0.872 143 1HH1 ARG 21 1HH1 ARG 21 2.927 2.585 2.585 144 2HH1 ARG 21 2HH1 ARG 21 2.688 2.623 2.623 145 1HH2 ARG 21 1HH2 ARG 21 3.154 -0.777 -0.777 146 2HH2 ARG 21 2HH2 ARG 21 2.815 0.737 0.737 147 H LYS 22 H LYS 22 4.347 -2.388 -2.388 148 HA LYS 22 HA LYS 22 5.476 -4.065 -4.065 149 1HB LYS 22 2HB LYS 22 6.740 -2.489 -2.489 150 2HB LYS 22 1HB LYS 22 6.536 -3.692 -3.692 151 1HG LYS 22 2HG LYS 22 7.491 -5.333 -5.333 152 2HG LYS 22 1HG LYS 22 8.169 -3.843 -3.843 153 1HD LYS 22 2HD LYS 22 9.237 -3.356 -3.356 154 2HD LYS 22 1HD LYS 22 8.538 -4.823 -4.823 155 1HE LYS 22 2HE LYS 22 10.417 -4.765 -4.765 156 2HE LYS 22 1HE LYS 22 10.905 -5.141 -5.141 157 1HZ LYS 22 1HZ LYS 22 9.021 -6.873 -6.873 158 2HZ LYS 22 3HZ LYS 22 9.182 -6.687 -6.687 159 3HZ LYS 22 2HZ LYS 22 10.507 -7.211 -7.211 160 H ARG 23 H ARG 23 4.226 -4.690 -4.690 161 HA ARG 23 HA ARG 23 4.951 -7.433 -7.433 162 1HB ARG 23 2HB ARG 23 4.220 -5.942 -5.942 163 2HB ARG 23 1HB ARG 23 2.567 -6.222 -6.222 164 1HG ARG 23 2HG ARG 23 3.087 -8.714 -8.714 165 2HG ARG 23 1HG ARG 23 4.571 -8.280 -8.280 166 1HD ARG 23 2HD ARG 23 3.176 -7.038 -7.038 167 2HD ARG 23 1HD ARG 23 1.738 -7.664 -7.664 168 HE ARG 23 HE ARG 23 2.118 -9.702 -9.702 169 1HH1 ARG 23 1HH1 ARG 23 5.044 -7.783 -7.783 170 2HH1 ARG 23 2HH1 ARG 23 5.877 -8.901 -8.901 171 1HH2 ARG 23 1HH2 ARG 23 3.240 -11.133 -11.133 172 2HH2 ARG 23 2HH2 ARG 23 4.866 -10.783 -10.783 173 H ARG 24 H ARG 24 2.195 -5.708 -5.708 174 HA ARG 24 HA ARG 24 0.436 -7.888 -7.888 175 1HB ARG 24 2HB ARG 24 -0.053 -5.380 -5.380 176 2HB ARG 24 1HB ARG 24 0.613 -5.569 -5.569 177 1HG ARG 24 2HG ARG 24 -1.109 -6.967 -6.967 178 2HG ARG 24 1HG ARG 24 -1.465 -7.513 -7.513 179 1HD ARG 24 2HD ARG 24 -2.680 -5.593 -5.593 180 2HD ARG 24 1HD ARG 24 -1.877 -4.628 -4.628 181 HE ARG 24 HE ARG 24 -4.244 -6.211 -6.211 182 1HH1 ARG 24 1HH1 ARG 24 -1.370 -5.049 -5.049 183 2HH1 ARG 24 2HH1 ARG 24 -2.087 -5.129 -5.129 184 1HH2 ARG 24 1HH2 ARG 24 -5.142 -6.300 -6.300 185 2HH2 ARG 24 2HH2 ARG 24 -4.205 -5.831 -5.831 186 H GLU 25 H GLU 25 2.986 -6.558 -6.558 187 HA GLU 25 HA GLU 25 2.493 -8.270 -8.270 188 1HB GLU 25 2HB GLU 25 3.845 -6.099 -6.099 189 2HB GLU 25 1HB GLU 25 5.163 -7.049 -7.049 190 1HG GLU 25 2HG GLU 25 5.485 -8.263 -8.263 191 2HG GLU 25 1HG GLU 25 3.796 -8.127 -8.127 192 H GLN 26 H GLN 26 4.495 -8.498 -8.498 193 HA GLN 26 HA GLN 26 5.884 -10.874 -10.874 194 1HB GLN 26 2HB GLN 26 6.718 -9.226 -9.226 195 2HB GLN 26 1HB GLN 26 5.504 -9.883 -9.883 196 1HG GLN 26 2HG GLN 26 7.244 -11.280 -11.280 197 2HG GLN 26 1HG GLN 26 6.605 -12.192 -12.192 198 1HE2 GLN 26 2HE2 GLN 26 9.373 -11.492 -11.492 199 2HE2 GLN 26 1HE2 GLN 26 7.786 -12.090 -12.090 200 H LEU 27 H LEU 27 2.985 -10.150 -10.150 201 HA LEU 27 HA LEU 27 2.538 -12.732 -12.732 202 1HB LEU 27 2HB LEU 27 0.674 -10.446 -10.446 203 2HB LEU 27 1HB LEU 27 0.110 -11.952 -11.952 204 HG LEU 27 HG LEU 27 2.446 -10.495 -10.495 205 1HD1 LEU 27 1HD1 LEU 27 -0.490 -9.828 -9.828 206 2HD1 LEU 27 3HD1 LEU 27 0.680 -9.432 -9.432 207 3HD1 LEU 27 2HD1 LEU 27 0.847 -8.733 -8.733 208 1HD2 LEU 27 3HD2 LEU 27 1.522 -12.872 -12.872 209 2HD2 LEU 27 2HD2 LEU 27 1.910 -11.748 -11.748 210 3HD2 LEU 27 1HD2 LEU 27 0.234 -11.973 -11.973 211 H LYS 28 H LYS 28 1.669 -11.222 -11.222 212 HA LYS 28 HA LYS 28 -0.035 -13.313 -13.313 213 1HB LYS 28 2HB LYS 28 1.482 -11.133 -11.133 214 2HB LYS 28 1HB LYS 28 0.443 -12.286 -12.286 215 1HG LYS 28 2HG LYS 28 -0.708 -10.922 -10.922 216 2HG LYS 28 1HG LYS 28 -0.487 -9.945 -9.945 217 1HD LYS 28 2HD LYS 28 -1.972 -11.228 -11.228 218 2HD LYS 28 1HD LYS 28 -1.754 -12.654 -12.654 219 1HE LYS 28 2HE LYS 28 -3.826 -11.969 -11.969 220 2HE LYS 28 1HE LYS 28 -2.798 -11.048 -11.048 221 1HZ LYS 28 2HZ LYS 28 -2.895 -9.210 -9.210 222 2HZ LYS 28 1HZ LYS 28 -4.082 -10.091 -10.091 223 3HZ LYS 28 3HZ LYS 28 -4.381 -9.561 -9.561 224 H HIS 29 H HIS 29 3.408 -12.599 -12.599 225 HA HIS 29 HA HIS 29 3.998 -14.667 -14.667 226 1HB HIS 29 2HB HIS 29 5.796 -13.398 -13.398 227 2HB HIS 29 1HB HIS 29 6.337 -14.373 -14.373 228 HD1 HIS 29 HD1 HIS 29 4.212 -13.125 -13.125 229 HD2 HIS 29 HD2 HIS 29 6.863 -10.973 -10.973 230 HE1 HIS 29 HE1 HIS 29 4.515 -10.871 -10.871 231 H LYS 30 H LYS 30 3.834 -14.566 -14.566 232 HA LYS 30 HA LYS 30 5.003 -17.089 -17.089 233 1HB LYS 30 2HB LYS 30 4.214 -15.093 -15.093 234 2HB LYS 30 1HB LYS 30 2.800 -16.134 -16.134 235 1HG LYS 30 2HG LYS 30 4.093 -17.078 -17.078 236 2HG LYS 30 1HG LYS 30 4.711 -18.001 -18.001 237 1HD LYS 30 2HD LYS 30 6.713 -16.872 -16.872 238 2HD LYS 30 1HD LYS 30 5.994 -15.366 -15.366 239 1HE LYS 30 2HE LYS 30 5.612 -16.774 -16.774 240 2HE LYS 30 1HE LYS 30 6.952 -17.727 -17.727 241 1HZ LYS 30 2HZ LYS 30 8.199 -15.622 -15.622 242 2HZ LYS 30 1HZ LYS 30 6.937 -14.810 -14.810 243 3HZ LYS 30 3HZ LYS 30 7.827 -15.999 -15.999 244 H LEU 31 H LEU 31 1.721 -16.088 -16.088 245 HA LEU 31 HA LEU 31 0.518 -18.641 -18.641 246 1HB LEU 31 2HB LEU 31 -0.342 -16.094 -16.094 247 2HB LEU 31 1HB LEU 31 -1.270 -17.562 -17.562 248 HG LEU 31 HG LEU 31 -0.535 -16.851 -16.851 249 1HD1 LEU 31 2HD1 LEU 31 -2.599 -15.543 -15.543 250 2HD1 LEU 31 1HD1 LEU 31 -2.942 -15.786 -15.786 251 3HD1 LEU 31 3HD1 LEU 31 -1.553 -14.818 -14.818 252 1HD2 LEU 31 2HD2 LEU 31 -2.673 -18.437 -18.437 253 2HD2 LEU 31 1HD2 LEU 31 -1.536 -18.983 -18.983 254 3HD2 LEU 31 3HD2 LEU 31 -2.882 -17.933 -17.933 255 H GLU 32 H GLU 32 1.813 -16.992 -16.992 256 HA GLU 32 HA GLU 32 1.002 -18.968 -18.968 257 1HB GLU 32 2HB GLU 32 2.953 -16.692 -16.692 258 2HB GLU 32 1HB GLU 32 2.985 -17.876 -17.876 259 1HG GLU 32 2HG GLU 32 0.463 -16.453 -16.453 260 2HG GLU 32 1HG GLU 32 1.494 -15.868 -15.868 261 H GLN 33 H GLN 33 3.883 -18.475 -18.475 262 HA GLN 33 HA GLN 33 5.361 -20.624 -20.624 263 1HB GLN 33 2HB GLN 33 5.798 -18.772 -18.772 264 2HB GLN 33 1HB GLN 33 6.730 -20.268 -20.268 265 1HG GLN 33 2HG GLN 33 7.832 -19.673 -19.673 266 2HG GLN 33 1HG GLN 33 6.538 -18.595 -18.595 267 1HE2 GLN 33 2HE2 GLN 33 9.088 -17.180 -17.180 268 2HE2 GLN 33 1HE2 GLN 33 8.700 -18.833 -18.833 269 H LEU 34 H LEU 34 3.663 -20.152 -20.152 270 HA LEU 34 HA LEU 34 3.743 -23.082 -23.082 271 1HB LEU 34 2HB LEU 34 3.392 -20.858 -20.858 272 2HB LEU 34 1HB LEU 34 3.339 -22.582 -22.582 273 HG LEU 34 HG LEU 34 5.706 -21.233 -21.233 274 1HD1 LEU 34 3HD1 LEU 34 4.986 -21.651 -21.651 275 2HD1 LEU 34 2HD1 LEU 34 6.678 -21.753 -21.753 276 3HD1 LEU 34 1HD1 LEU 34 5.768 -20.268 -20.268 277 1HD2 LEU 34 2HD2 LEU 34 5.227 -23.955 -23.955 278 2HD2 LEU 34 1HD2 LEU 34 5.624 -23.606 -23.606 279 3HD2 LEU 34 3HD2 LEU 34 6.829 -23.349 -23.349 280 1HN NH2 35 1HT LEU 34 1.803 -23.473 -23.473 281 2HN NH2 35 2HT LEU 34 0.273 -23.004 -23.004 282 1H ACE 2 1HA ACE 2 1.405 26.307 26.307 283 2H ACE 2 2HA ACE 2 0.314 25.466 25.466 284 3H ACE 2 3HA ACE 2 0.724 24.745 24.745 285 H CYS 3 H CYS 3 1.322 22.878 22.878 286 HA CYS 3 HA CYS 3 4.097 23.157 23.157 287 1HB CYS 3 2HB CYS 3 1.796 21.623 21.623 288 2HB CYS 3 1HB CYS 3 3.476 21.240 21.240 289 H GLY 4 H GLY 4 1.644 20.821 20.821 290 1HA GLY 4 2HA GLY 4 2.990 19.753 19.753 291 2HA GLY 4 1HA GLY 4 3.589 18.847 18.847 292 H GLY 5 H GLY 5 2.380 17.234 17.234 293 1HA GLY 5 2HA GLY 5 0.197 16.190 16.190 294 2HA GLY 5 1HA GLY 5 0.706 15.655 15.655 295 H MET 6 H MET 6 0.402 18.292 18.292 296 HA MET 6 HA MET 6 -1.183 19.514 19.514 297 1HB MET 6 2HB MET 6 -2.437 19.085 19.085 298 2HB MET 6 1HB MET 6 -3.462 19.684 19.684 299 1HG MET 6 2HG MET 6 -2.166 21.629 21.629 300 2HG MET 6 1HG MET 6 -0.780 20.940 20.940 301 1HE MET 6 3HE MET 6 -1.109 23.450 23.450 302 2HE MET 6 2HE MET 6 -0.410 22.855 22.855 303 3HE MET 6 1HE MET 6 -1.794 23.945 23.945 304 H ARG 7 H ARG 7 -3.708 19.358 19.358 305 HA ARG 7 HA ARG 7 -3.977 17.033 17.033 306 1HB ARG 7 2HB ARG 7 -6.126 18.981 18.981 307 2HB ARG 7 1HB ARG 7 -6.259 17.824 17.824 308 1HG ARG 7 2HG ARG 7 -4.060 18.970 18.970 309 2HG ARG 7 1HG ARG 7 -4.565 20.299 20.299 310 1HD ARG 7 2HD ARG 7 -6.903 19.882 19.882 311 2HD ARG 7 1HD ARG 7 -5.866 19.223 19.223 312 HE ARG 7 HE ARG 7 -4.921 21.776 21.776 313 1HH1 ARG 7 1HH1 ARG 7 -7.388 20.235 20.235 314 2HH1 ARG 7 2HH1 ARG 7 -7.582 21.605 21.605 315 1HH2 ARG 7 1HH2 ARG 7 -5.206 23.538 23.538 316 2HH2 ARG 7 2HH2 ARG 7 -6.358 23.460 23.460 317 H ARG 8 H ARG 8 -4.974 17.773 17.773 318 HA ARG 8 HA ARG 8 -6.989 15.864 15.864 319 1HB ARG 8 2HB ARG 8 -5.008 17.170 17.170 320 2HB ARG 8 1HB ARG 8 -6.051 15.880 15.880 321 1HG ARG 8 2HG ARG 8 -7.153 18.256 18.256 322 2HG ARG 8 1HG ARG 8 -6.939 18.279 18.279 323 1HD ARG 8 2HD ARG 8 -8.985 17.333 17.333 324 2HD ARG 8 1HD ARG 8 -8.217 15.854 15.854 325 HE ARG 8 HE ARG 8 -9.235 16.171 16.171 326 1HH1 ARG 8 1HH1 ARG 8 -9.411 19.126 19.126 327 2HH1 ARG 8 2HH1 ARG 8 -10.474 19.905 19.905 328 1HH2 ARG 8 1HH2 ARG 8 -10.618 17.225 17.225 329 2HH2 ARG 8 2HH2 ARG 8 -11.152 18.839 18.839 330 H LYS 9 H LYS 9 -3.482 15.583 15.583 331 HA LYS 9 HA LYS 9 -3.561 12.845 12.845 332 1HB LYS 9 2HB LYS 9 -1.435 14.791 14.791 333 2HB LYS 9 1HB LYS 9 -1.036 13.076 13.076 334 1HG LYS 9 2HG LYS 9 -2.470 13.991 13.991 335 2HG LYS 9 1HG LYS 9 -0.783 14.477 14.477 336 1HD LYS 9 2HD LYS 9 -0.018 12.246 12.246 337 2HD LYS 9 1HD LYS 9 -1.620 11.617 11.617 338 1HE LYS 9 2HE LYS 9 -2.401 12.346 12.346 339 2HE LYS 9 1HE LYS 9 -0.751 12.839 12.839 340 1HZ LYS 9 1HZ LYS 9 -0.184 10.441 10.441 341 2HZ LYS 9 3HZ LYS 9 -1.826 10.133 10.133 342 3HZ LYS 9 2HZ LYS 9 -0.838 10.711 10.711 343 H ASN 10 H ASN 10 -3.176 14.507 14.507 344 HA ASN 10 HA ASN 10 -2.343 12.317 12.317 345 1HB ASN 10 2HB ASN 10 -3.712 14.915 14.915 346 2HB ASN 10 1HB ASN 10 -3.622 13.691 13.691 347 1HD2 ASN 10 2HD2 ASN 10 -0.500 15.953 15.953 348 2HD2 ASN 10 1HD2 ASN 10 -2.136 16.369 16.369 349 H ASP 11 H ASP 11 -5.553 13.472 13.472 350 HA ASP 11 HA ASP 11 -7.041 11.697 11.697 351 1HB ASP 11 2HB ASP 11 -7.908 13.772 13.772 352 2HB ASP 11 1HB ASP 11 -7.957 12.784 12.784 353 H THR 12 H THR 12 -6.220 11.560 11.560 354 HA THR 12 HA THR 12 -7.296 8.966 8.966 355 HB THR 12 HB THR 12 -6.053 9.002 9.002 356 HG1 THR 12 HG1 THR 12 -4.892 11.366 11.366 357 1HG2 THR 12 3HG2 THR 12 -7.532 11.438 11.438 358 2HG2 THR 12 2HG2 THR 12 -6.803 11.442 11.442 359 3HG2 THR 12 1HG2 THR 12 -8.010 10.226 10.226 360 H HIS 13 H HIS 13 -4.184 10.143 10.143 361 HA HIS 13 HA HIS 13 -2.640 7.825 7.825 362 1HB HIS 13 2HB HIS 13 -2.466 10.195 10.195 363 2HB HIS 13 1HB HIS 13 -1.452 8.798 8.798 364 HD1 HIS 13 HD1 HIS 13 -0.727 7.859 7.859 365 HD2 HIS 13 HD2 HIS 13 -0.686 11.870 11.870 366 HE1 HIS 13 HE1 HIS 13 0.826 9.045 9.045 367 H GLN 14 H GLN 14 -4.796 8.792 8.792 368 HA GLN 14 HA GLN 14 -4.144 6.603 6.603 369 1HB GLN 14 2HB GLN 14 -6.497 8.500 8.500 370 2HB GLN 14 1HB GLN 14 -6.293 7.258 7.258 371 1HG GLN 14 2HG GLN 14 -3.998 8.250 8.250 372 2HG GLN 14 1HG GLN 14 -4.464 9.599 9.599 373 1HE2 GLN 14 2HE2 GLN 14 -5.654 9.639 9.639 374 2HE2 GLN 14 1HE2 GLN 14 -4.404 8.655 8.655 375 H GLN 15 H GLN 15 -6.580 7.202 7.202 376 HA GLN 15 HA GLN 15 -8.183 4.916 4.916 377 1HB GLN 15 2HB GLN 15 -8.506 7.040 7.040 378 2HB GLN 15 1HB GLN 15 -7.888 5.902 5.902 379 1HG GLN 15 2HG GLN 15 -10.108 5.331 5.331 380 2HG GLN 15 1HG GLN 15 -9.665 4.295 4.295 381 1HE2 GLN 15 2HE2 GLN 15 -11.403 6.267 6.267 382 2HE2 GLN 15 1HE2 GLN 15 -10.180 5.109 5.109 383 H ASP 16 H ASP 16 -5.582 5.492 5.492 384 HA ASP 16 HA ASP 16 -5.549 2.904 2.904 385 1HB ASP 16 2HB ASP 16 -4.278 5.154 5.154 386 2HB ASP 16 1HB ASP 16 -2.979 4.391 4.391 387 H ILE 17 H ILE 17 -3.838 4.301 4.301 388 HA ILE 17 HA ILE 17 -2.163 2.098 2.098 389 HB ILE 17 HB ILE 17 -3.210 4.419 4.419 390 1HG1 ILE 17 2HG1 ILE 17 -0.365 3.553 3.553 391 2HG1 ILE 17 1HG1 ILE 17 -1.278 4.495 4.495 392 1HG2 ILE 17 3HG2 ILE 17 -1.893 1.939 1.939 393 2HG2 ILE 17 2HG2 ILE 17 -1.438 3.497 3.497 394 3HG2 ILE 17 1HG2 ILE 17 -3.118 2.963 2.963 395 1HD1 ILE 17 3HD1 ILE 17 -0.793 5.301 5.301 396 2HD1 ILE 17 2HD1 ILE 17 0.062 5.956 5.956 397 3HD1 ILE 17 1HD1 ILE 17 -1.667 6.248 6.248 398 H ASP 18 H ASP 18 -4.878 3.109 3.109 399 HA ASP 18 HA ASP 18 -5.250 0.829 0.829 400 1HB ASP 18 2HB ASP 18 -7.008 3.072 3.072 401 2HB ASP 18 1HB ASP 18 -7.840 1.623 1.623 402 H ASP 19 H ASP 19 -6.240 1.397 1.397 403 HA ASP 19 HA ASP 19 -8.011 -0.857 -0.857 404 1HB ASP 19 2HB ASP 19 -8.087 1.134 1.134 405 2HB ASP 19 1HB ASP 19 -6.581 0.567 0.567 406 H LEU 20 H LEU 20 -4.607 -0.250 -0.250 407 HA LEU 20 HA LEU 20 -4.063 -2.730 -2.730 408 1HB LEU 20 2HB LEU 20 -2.327 -0.700 -0.700 409 2HB LEU 20 1HB LEU 20 -1.661 -2.196 -2.196 410 HG LEU 20 HG LEU 20 -3.381 -0.359 -0.359 411 1HD1 LEU 20 2HD1 LEU 20 -0.434 -0.214 -0.214 412 2HD1 LEU 20 1HD1 LEU 20 -1.056 0.343 0.343 413 3HD1 LEU 20 3HD1 LEU 20 -1.614 1.094 1.094 414 1HD2 LEU 20 2HD2 LEU 20 -1.407 -2.590 -2.590 415 2HD2 LEU 20 1HD2 LEU 20 -3.120 -2.537 -2.537 416 3HD2 LEU 20 3HD2 LEU 20 -1.973 -1.500 -1.500 417 H LYS 21 H LYS 21 -3.898 -1.635 -1.635 418 HA LYS 21 HA LYS 21 -2.684 -3.931 -3.931 419 1HB LYS 21 2HB LYS 21 -4.338 -1.692 -1.692 420 2HB LYS 21 1HB LYS 21 -4.126 -3.123 -3.123 421 1HG LYS 21 2HG LYS 21 -1.653 -2.933 -2.933 422 2HG LYS 21 1HG LYS 21 -1.925 -1.422 -1.422 423 1HD LYS 21 2HD LYS 21 -2.505 -0.267 -0.267 424 2HD LYS 21 1HD LYS 21 -3.186 -1.693 -1.693 425 1HE LYS 21 2HE LYS 21 -1.104 -2.458 -2.458 426 2HE LYS 21 1HE LYS 21 -0.231 -1.569 -1.569 427 1HZ LYS 21 1HZ LYS 21 -0.830 0.496 0.496 428 2HZ LYS 21 3HZ LYS 21 -1.629 -0.379 -0.379 429 3HZ LYS 21 2HZ LYS 21 0.054 -0.529 -0.529 430 H ARG 22 H ARG 22 -6.038 -3.145 -3.145 431 HA ARG 22 HA ARG 22 -7.268 -5.297 -5.297 432 1HB ARG 22 2HB ARG 22 -8.417 -3.277 -3.277 433 2HB ARG 22 1HB ARG 22 -8.252 -4.097 -4.097 434 1HG ARG 22 2HG ARG 22 -9.524 -6.006 -6.006 435 2HG ARG 22 1HG ARG 22 -9.607 -5.293 -5.293 436 1HD ARG 22 2HD ARG 22 -11.088 -3.616 -3.616 437 2HD ARG 22 1HD ARG 22 -10.628 -3.751 -3.751 438 HE ARG 22 HE ARG 22 -11.768 -6.183 -6.183 439 1HH1 ARG 22 1HH1 ARG 22 -12.782 -2.839 -2.839 440 2HH1 ARG 22 2HH1 ARG 22 -14.453 -3.214 -3.214 441 1HH2 ARG 22 1HH2 ARG 22 -13.956 -6.629 -6.629 442 2HH2 ARG 22 2HH2 ARG 22 -15.114 -5.341 -5.341 443 H GLN 23 H GLN 23 -6.327 -4.972 -4.972 444 HA GLN 23 HA GLN 23 -6.995 -7.622 -7.622 445 1HB GLN 23 2HB GLN 23 -5.391 -5.418 -5.418 446 2HB GLN 23 1HB GLN 23 -5.112 -7.048 -7.048 447 1HG GLN 23 2HG GLN 23 -7.953 -6.244 -6.244 448 2HG GLN 23 1HG GLN 23 -7.070 -5.442 -5.442 449 1HE2 GLN 23 2HE2 GLN 23 -7.675 -9.502 -9.502 450 2HE2 GLN 23 1HE2 GLN 23 -7.746 -8.739 -8.739 451 H ASN 24 H ASN 24 -3.852 -6.138 -6.138 452 HA ASN 24 HA ASN 24 -2.312 -8.489 -8.489 453 1HB ASN 24 2HB ASN 24 -1.836 -6.075 -6.075 454 2HB ASN 24 1HB ASN 24 -0.633 -7.290 -7.290 455 1HD2 ASN 24 2HD2 ASN 24 0.145 -4.947 -4.947 456 2HD2 ASN 24 1HD2 ASN 24 0.605 -5.487 -5.487 457 H ALA 25 H ALA 25 -4.303 -7.204 -7.204 458 HA ALA 25 HA ALA 25 -3.316 -8.716 -8.716 459 1HB ALA 25 3HB ALA 25 -6.005 -7.509 -7.509 460 2HB ALA 25 2HB ALA 25 -5.752 -8.476 -8.476 461 3HB ALA 25 1HB ALA 25 -4.812 -7.005 -7.005 462 H LEU 26 H LEU 26 -5.889 -9.428 -9.428 463 HA LEU 26 HA LEU 26 -6.489 -12.003 -12.003 464 1HB LEU 26 2HB LEU 26 -7.274 -10.500 -10.500 465 2HB LEU 26 1HB LEU 26 -7.531 -12.245 -12.245 466 HG LEU 26 HG LEU 26 -8.526 -11.665 -11.665 467 1HD1 LEU 26 1HD1 LEU 26 -8.841 -9.135 -9.135 468 2HD1 LEU 26 3HD1 LEU 26 -9.835 -9.512 -9.512 469 3HD1 LEU 26 2HD1 LEU 26 -8.095 -9.291 -9.291 470 1HD2 LEU 26 1HD2 LEU 26 -9.926 -11.327 -11.327 471 2HD2 LEU 26 3HD2 LEU 26 -9.788 -12.810 -12.810 472 3HD2 LEU 26 2HD2 LEU 26 -10.774 -11.472 -11.472 473 H LEU 27 H LEU 27 -4.319 -10.788 -10.788 474 HA LEU 27 HA LEU 27 -3.719 -13.273 -13.273 475 1HB LEU 27 2HB LEU 27 -2.149 -10.695 -10.695 476 2HB LEU 27 1HB LEU 27 -1.645 -12.079 -12.079 477 HG LEU 27 HG LEU 27 -4.337 -10.720 -10.720 478 1HD1 LEU 27 2HD1 LEU 27 -2.139 -9.401 -9.401 479 2HD1 LEU 27 1HD1 LEU 27 -2.103 -10.486 -10.486 480 3HD1 LEU 27 3HD1 LEU 27 -3.486 -9.421 -9.421 481 1HD2 LEU 27 1HD2 LEU 27 -2.935 -13.019 -13.019 482 2HD2 LEU 27 3HD2 LEU 27 -4.656 -12.781 -12.781 483 3HD2 LEU 27 2HD2 LEU 27 -3.881 -11.968 -11.968 484 H GLU 28 H GLU 28 -1.801 -11.343 -11.343 485 HA GLU 28 HA GLU 28 0.174 -13.258 -13.258 486 1HB GLU 28 2HB GLU 28 0.591 -11.986 -11.986 487 2HB GLU 28 1HB GLU 28 0.445 -10.940 -10.940 488 1HG GLU 28 2HG GLU 28 -2.141 -11.006 -11.006 489 2HG GLU 28 1HG GLU 28 -1.366 -11.238 -11.238 490 H GLN 29 H GLN 29 -3.018 -12.831 -12.831 491 HA GLN 29 HA GLN 29 -2.746 -14.527 -14.527 492 1HB GLN 29 2HB GLN 29 -5.016 -13.439 -13.439 493 2HB GLN 29 1HB GLN 29 -5.349 -14.862 -14.862 494 1HG GLN 29 2HG GLN 29 -4.079 -13.539 -13.539 495 2HG GLN 29 1HG GLN 29 -4.442 -12.132 -12.132 496 1HE2 GLN 29 2HE2 GLN 29 -7.357 -13.763 -13.763 497 2HE2 GLN 29 1HE2 GLN 29 -5.742 -14.273 -14.273 498 H GLN 30 H GLN 30 -3.359 -15.174 -15.174 499 HA GLN 30 HA GLN 30 -3.803 -18.024 -18.024 500 1HB GLN 30 2HB GLN 30 -4.232 -16.213 -16.213 501 2HB GLN 30 1HB GLN 30 -3.883 -17.908 -17.908 502 1HG GLN 30 2HG GLN 30 -6.288 -17.655 -17.655 503 2HG GLN 30 1HG GLN 30 -5.710 -18.543 -18.543 504 1HE2 GLN 30 2HE2 GLN 30 -6.622 -16.017 -16.017 505 2HE2 GLN 30 1HE2 GLN 30 -5.838 -17.506 -17.506 506 H VAL 31 H VAL 31 -1.530 -15.851 -15.851 507 HA VAL 31 HA VAL 31 0.169 -17.820 -17.820 508 HB VAL 31 HB VAL 31 0.935 -15.052 -15.052 509 1HG1 VAL 31 3HG1 VAL 31 2.191 -17.062 -17.062 510 2HG1 VAL 31 2HG1 VAL 31 2.580 -15.344 -15.344 511 3HG1 VAL 31 1HG1 VAL 31 2.924 -16.252 -16.252 512 1HG2 VAL 31 3HG2 VAL 31 -1.031 -15.604 -15.604 513 2HG2 VAL 31 2HG2 VAL 31 -0.015 -14.163 -14.163 514 3HG2 VAL 31 1HG2 VAL 31 0.385 -15.568 -15.568 515 H ARG 32 H ARG 32 -0.050 -16.385 -16.385 516 HA ARG 32 HA ARG 32 2.434 -17.212 -17.212 517 1HB ARG 32 2HB ARG 32 0.833 -15.620 -15.620 518 2HB ARG 32 1HB ARG 32 -0.158 -17.013 -17.013 519 1HG ARG 32 2HG ARG 32 1.982 -17.996 -17.996 520 2HG ARG 32 1HG ARG 32 2.651 -16.369 -16.369 521 1HD ARG 32 2HD ARG 32 0.768 -15.480 -15.480 522 2HD ARG 32 1HD ARG 32 0.096 -17.101 -17.101 523 HE ARG 32 HE ARG 32 1.646 -17.539 -17.539 524 1HH1 ARG 32 1HH1 ARG 32 2.660 -14.724 -14.724 525 2HH1 ARG 32 2HH1 ARG 32 3.970 -14.364 -14.364 526 1HH2 ARG 32 1HH2 ARG 32 3.366 -17.035 -17.035 527 2HH2 ARG 32 2HH2 ARG 32 4.368 -15.661 -15.661 528 H ALA 33 H ALA 33 -0.597 -18.908 -18.908 529 HA ALA 33 HA ALA 33 -0.070 -21.150 -21.150 530 1HB ALA 33 2HB ALA 33 -1.809 -20.803 -20.803 531 2HB ALA 33 1HB ALA 33 -1.730 -22.309 -22.309 532 3HB ALA 33 3HB ALA 33 -2.314 -20.838 -20.838 533 H LEU 34 H LEU 34 0.847 -20.311 -20.311 534 HA LEU 34 HA LEU 34 2.086 -22.945 -22.945 535 1HB LEU 34 2HB LEU 34 1.146 -20.772 -20.772 536 2HB LEU 34 1HB LEU 34 2.649 -21.540 -21.540 537 HG LEU 34 HG LEU 34 0.692 -22.675 -22.675 538 1HD1 LEU 34 2HD1 LEU 34 2.849 -23.876 -23.876 539 2HD1 LEU 34 1HD1 LEU 34 1.717 -24.577 -24.577 540 3HD1 LEU 34 3HD1 LEU 34 1.481 -24.833 -24.833 541 1HD2 LEU 34 1HD2 LEU 34 -0.650 -22.111 -22.111 542 2HD2 LEU 34 3HD2 LEU 34 -1.091 -23.485 -23.485 543 3HD2 LEU 34 2HD2 LEU 34 -0.116 -23.734 -23.734 544 1HN NH2 35 1HT LEU 34 4.079 -22.984 -22.984 545 2HN NH2 35 2HT LEU 34 5.290 -21.809 -21.809 Start of MODEL 21 1 1H ACE 2 1HA ACE 2 -4.068 22.531 22.531 2 2H ACE 2 2HA ACE 2 -4.030 24.291 24.291 3 3H ACE 2 3HA ACE 2 -3.325 23.473 23.473 4 H CYS 3 H CYS 3 -2.879 21.985 21.985 5 HA CYS 3 HA CYS 3 -1.026 21.624 21.624 6 1HB CYS 3 2HB CYS 3 -0.245 24.400 24.400 7 2HB CYS 3 1HB CYS 3 0.452 23.531 23.531 8 H GLY 4 H GLY 4 0.075 19.997 19.997 9 1HA GLY 4 2HA GLY 4 2.106 20.730 20.730 10 2HA GLY 4 1HA GLY 4 1.219 19.208 19.208 11 H GLY 5 H GLY 5 2.945 21.037 21.037 12 1HA GLY 5 2HA GLY 5 4.612 20.413 20.413 13 2HA GLY 5 1HA GLY 5 5.076 19.195 19.195 14 H VAL 6 H VAL 6 3.015 19.886 19.886 15 HA VAL 6 HA VAL 6 1.946 17.221 17.221 16 HB VAL 6 HB VAL 6 0.730 19.172 19.172 17 1HG1 VAL 6 3HG1 VAL 6 3.041 19.290 19.290 18 2HG1 VAL 6 2HG1 VAL 6 1.539 20.200 20.200 19 3HG1 VAL 6 1HG1 VAL 6 2.616 20.515 20.515 20 1HG2 VAL 6 1HG2 VAL 6 0.644 16.758 16.758 21 2HG2 VAL 6 3HG2 VAL 6 -0.095 18.077 18.077 22 3HG2 VAL 6 2HG2 VAL 6 1.499 17.472 17.472 23 H GLN 7 H GLN 7 4.697 18.952 18.952 24 HA GLN 7 HA GLN 7 5.399 17.159 17.159 25 1HB GLN 7 2HB GLN 7 6.845 19.239 19.239 26 2HB GLN 7 1HB GLN 7 7.803 18.088 18.088 27 1HG GLN 7 2HG GLN 7 6.800 18.736 18.736 28 2HG GLN 7 1HG GLN 7 5.469 19.556 19.556 29 1HE2 GLN 7 2HE2 GLN 7 7.648 22.342 22.342 30 2HE2 GLN 7 1HE2 GLN 7 6.509 21.311 21.311 31 H ALA 8 H ALA 8 6.155 17.227 17.227 32 HA ALA 8 HA ALA 8 7.937 14.960 14.960 33 1HB ALA 8 1HB ALA 8 8.128 16.734 16.734 34 2HB ALA 8 3HB ALA 8 6.600 16.175 16.175 35 3HB ALA 8 2HB ALA 8 8.004 15.107 15.107 36 H GLU 9 H GLU 9 4.549 15.532 15.532 37 HA GLU 9 HA GLU 9 4.039 12.881 12.881 38 1HB GLU 9 2HB GLU 9 2.345 15.235 15.235 39 2HB GLU 9 1HB GLU 9 1.589 13.653 13.653 40 1HG GLU 9 2HG GLU 9 2.450 13.465 13.465 41 2HG GLU 9 1HG GLU 9 3.359 14.965 14.965 42 H GLU 10 H GLU 10 3.909 14.492 14.492 43 HA GLU 10 HA GLU 10 2.447 12.457 12.457 44 1HB GLU 10 2HB GLU 10 2.801 14.867 14.867 45 2HB GLU 10 1HB GLU 10 4.415 14.361 14.361 46 1HG GLU 10 2HG GLU 10 3.205 12.449 12.449 47 2HG GLU 10 1HG GLU 10 1.745 13.414 13.414 48 H GLN 11 H GLN 11 5.907 13.218 13.218 49 HA GLN 11 HA GLN 11 6.869 11.162 11.162 50 1HB GLN 11 2HB GLN 11 9.011 11.439 11.439 51 2HB GLN 11 1HB GLN 11 8.328 12.974 12.974 52 1HG GLN 11 2HG GLN 11 7.453 13.430 13.430 53 2HG GLN 11 1HG GLN 11 7.909 11.822 11.822 54 1HE2 GLN 11 2HE2 GLN 11 11.268 12.705 12.705 55 2HE2 GLN 11 1HE2 GLN 11 10.099 11.474 11.474 56 H LYS 12 H LYS 12 5.839 11.176 11.176 57 HA LYS 12 HA LYS 12 6.924 8.577 8.577 58 1HB LYS 12 2HB LYS 12 6.267 10.541 10.541 59 2HB LYS 12 1HB LYS 12 4.666 9.802 9.802 60 1HG LYS 12 2HG LYS 12 5.604 8.649 8.649 61 2HG LYS 12 1HG LYS 12 6.002 7.575 7.575 62 1HD LYS 12 2HD LYS 12 8.243 8.223 8.223 63 2HD LYS 12 1HD LYS 12 7.909 9.774 9.774 64 1HE LYS 12 2HE LYS 12 7.617 8.772 8.772 65 2HE LYS 12 1HE LYS 12 7.494 7.155 7.155 66 1HZ LYS 12 1HZ LYS 12 9.851 7.630 7.630 67 2HZ LYS 12 3HZ LYS 12 9.883 8.848 8.848 68 3HZ LYS 12 2HZ LYS 12 9.650 7.230 7.230 69 H LEU 13 H LEU 13 3.862 9.865 9.865 70 HA LEU 13 HA LEU 13 2.368 7.445 7.445 71 1HB LEU 13 2HB LEU 13 1.906 10.003 10.003 72 2HB LEU 13 1HB LEU 13 0.833 8.623 8.623 73 HG LEU 13 HG LEU 13 1.509 9.541 9.541 74 1HD1 LEU 13 1HD1 LEU 13 -0.666 10.671 10.671 75 2HD1 LEU 13 3HD1 LEU 13 -0.500 10.992 10.992 76 3HD1 LEU 13 2HD1 LEU 13 0.737 11.554 11.554 77 1HD2 LEU 13 3HD2 LEU 13 -0.748 8.052 8.052 78 2HD2 LEU 13 2HD2 LEU 13 0.332 7.470 7.470 79 3HD2 LEU 13 1HD2 LEU 13 -0.897 8.678 8.678 80 H ILE 14 H ILE 14 4.054 8.960 8.960 81 HA ILE 14 HA ILE 14 3.296 7.074 7.074 82 HB ILE 14 HB ILE 14 5.839 8.718 8.718 83 1HG1 ILE 14 2HG1 ILE 14 3.430 9.521 9.521 84 2HG1 ILE 14 1HG1 ILE 14 3.396 9.799 9.799 85 1HG2 ILE 14 1HG2 ILE 14 5.731 6.844 6.844 86 2HG2 ILE 14 3HG2 ILE 14 4.318 7.634 7.634 87 3HG2 ILE 14 2HG2 ILE 14 5.881 8.450 8.450 88 1HD1 ILE 14 1HD1 ILE 14 5.723 10.668 10.668 89 2HD1 ILE 14 3HD1 ILE 14 4.330 11.709 11.709 90 3HD1 ILE 14 2HD1 ILE 14 5.340 11.178 11.178 91 H SER 15 H SER 15 6.328 7.380 7.380 92 HA SER 15 HA SER 15 7.533 5.025 5.025 93 1HB SER 15 2HB SER 15 8.624 6.887 6.887 94 2HB SER 15 1HB SER 15 7.911 6.144 6.144 95 HG SER 15 HG SER 15 9.039 4.256 4.256 96 H GLU 16 H GLU 16 5.257 5.583 5.583 97 HA GLU 16 HA GLU 16 5.468 3.001 3.001 98 1HB GLU 16 2HB GLU 16 3.541 5.274 5.274 99 2HB GLU 16 1HB GLU 16 3.003 3.693 3.693 100 1HG GLU 16 2HG GLU 16 5.072 3.558 3.558 101 2HG GLU 16 1HG GLU 16 5.453 5.213 5.213 102 H GLU 17 H GLU 17 3.299 4.411 4.411 103 HA GLU 17 HA GLU 17 1.658 2.111 2.111 104 1HB GLU 17 2HB GLU 17 1.077 4.446 4.446 105 2HB GLU 17 1HB GLU 17 2.222 4.232 4.232 106 1HG GLU 17 2HG GLU 17 0.827 1.965 1.965 107 2HG GLU 17 1HG GLU 17 -0.431 2.943 2.943 108 H ASP 18 H ASP 18 4.648 3.208 3.208 109 HA ASP 18 HA ASP 18 4.720 1.301 1.301 110 1HB ASP 18 2HB ASP 18 6.196 3.466 3.466 111 2HB ASP 18 1HB ASP 18 7.266 2.258 2.258 112 H LEU 19 H LEU 19 5.796 1.274 1.274 113 HA LEU 19 HA LEU 19 7.343 -1.084 -1.084 114 1HB LEU 19 2HB LEU 19 6.880 0.729 0.729 115 2HB LEU 19 1HB LEU 19 5.730 -0.504 -0.504 116 HG LEU 19 HG LEU 19 7.782 -2.128 -2.128 117 1HD1 LEU 19 1HD1 LEU 19 9.243 -0.349 -0.349 118 2HD1 LEU 19 3HD1 LEU 19 9.104 0.534 0.534 119 3HD1 LEU 19 2HD1 LEU 19 9.915 -1.031 -1.031 120 1HD2 LEU 19 1HD2 LEU 19 7.065 -0.400 -0.400 121 2HD2 LEU 19 3HD2 LEU 19 6.994 -2.155 -2.155 122 3HD2 LEU 19 2HD2 LEU 19 8.542 -1.355 -1.355 123 H LEU 20 H LEU 20 3.898 -0.543 -0.543 124 HA LEU 20 HA LEU 20 3.216 -3.215 -3.215 125 1HB LEU 20 2HB LEU 20 1.717 -0.785 -0.785 126 2HB LEU 20 1HB LEU 20 0.909 -2.346 -2.346 127 HG LEU 20 HG LEU 20 2.323 -1.596 -1.596 128 1HD1 LEU 20 3HD1 LEU 20 0.645 0.199 0.199 129 2HD1 LEU 20 2HD1 LEU 20 -0.599 -1.040 -1.040 130 3HD1 LEU 20 1HD1 LEU 20 0.350 -0.555 -0.555 131 1HD2 LEU 20 2HD2 LEU 20 -0.042 -3.379 -3.379 132 2HD2 LEU 20 1HD2 LEU 20 1.599 -3.928 -3.928 133 3HD2 LEU 20 3HD2 LEU 20 0.643 -3.160 -3.160 134 H ARG 21 H ARG 21 3.465 -1.448 -1.448 135 HA ARG 21 HA ARG 21 2.270 -3.373 -3.373 136 1HB ARG 21 2HB ARG 21 4.381 -1.276 -1.276 137 2HB ARG 21 1HB ARG 21 3.672 -2.280 -2.280 138 1HG ARG 21 2HG ARG 21 1.389 -1.486 -1.486 139 2HG ARG 21 1HG ARG 21 2.305 -0.240 -0.240 140 1HD ARG 21 2HD ARG 21 3.285 0.487 0.487 141 2HD ARG 21 1HD ARG 21 2.337 -0.738 -0.738 142 HE ARG 21 HE ARG 21 0.630 0.933 0.933 143 1HH1 ARG 21 1HH1 ARG 21 2.566 0.928 0.928 144 2HH1 ARG 21 2HH1 ARG 21 1.586 2.113 2.113 145 1HH2 ARG 21 1HH2 ARG 21 -0.622 2.476 2.476 146 2HH2 ARG 21 2HH2 ARG 21 -0.205 2.983 2.983 147 H LYS 22 H LYS 22 5.499 -3.053 -3.053 148 HA LYS 22 HA LYS 22 6.799 -4.956 -4.956 149 1HB LYS 22 2HB LYS 22 7.738 -3.227 -3.227 150 2HB LYS 22 1HB LYS 22 7.631 -4.634 -4.634 151 1HG LYS 22 2HG LYS 22 9.049 -5.931 -5.931 152 2HG LYS 22 1HG LYS 22 8.996 -4.691 -4.691 153 1HD LYS 22 2HD LYS 22 9.938 -3.172 -3.172 154 2HD LYS 22 1HD LYS 22 10.526 -4.730 -4.730 155 1HE LYS 22 2HE LYS 22 11.791 -5.109 -5.109 156 2HE LYS 22 1HE LYS 22 10.970 -3.809 -3.809 157 1HZ LYS 22 2HZ LYS 22 12.686 -3.415 -3.415 158 2HZ LYS 22 1HZ LYS 22 13.208 -3.200 -3.200 159 3HZ LYS 22 3HZ LYS 22 11.993 -2.201 -2.201 160 H ARG 23 H ARG 23 5.216 -5.214 -5.214 161 HA ARG 23 HA ARG 23 5.733 -7.958 -7.958 162 1HB ARG 23 2HB ARG 23 4.801 -6.194 -6.194 163 2HB ARG 23 1HB ARG 23 3.228 -6.590 -6.590 164 1HG ARG 23 2HG ARG 23 3.796 -9.039 -9.039 165 2HG ARG 23 1HG ARG 23 5.140 -8.437 -8.437 166 1HD ARG 23 2HD ARG 23 3.613 -7.191 -7.191 167 2HD ARG 23 1HD ARG 23 2.248 -7.630 -7.630 168 HE ARG 23 HE ARG 23 2.181 -9.690 -9.690 169 1HH1 ARG 23 1HH1 ARG 23 5.263 -8.153 -8.153 170 2HH1 ARG 23 2HH1 ARG 23 5.754 -9.344 -9.344 171 1HH2 ARG 23 1HH2 ARG 23 2.859 -11.221 -11.221 172 2HH2 ARG 23 2HH2 ARG 23 4.405 -11.068 -11.068 173 H ARG 24 H ARG 24 3.180 -6.252 -6.252 174 HA ARG 24 HA ARG 24 1.443 -8.448 -8.448 175 1HB ARG 24 2HB ARG 24 1.236 -5.817 -5.817 176 2HB ARG 24 1HB ARG 24 1.642 -6.382 -6.382 177 1HG ARG 24 2HG ARG 24 -0.299 -7.620 -7.620 178 2HG ARG 24 1HG ARG 24 -0.435 -7.892 -7.892 179 1HD ARG 24 2HD ARG 24 -0.779 -5.137 -5.137 180 2HD ARG 24 1HD ARG 24 -2.116 -6.269 -6.269 181 HE ARG 24 HE ARG 24 -2.076 -6.167 -6.167 182 1HH1 ARG 24 1HH1 ARG 24 0.340 -4.067 -4.067 183 2HH1 ARG 24 2HH1 ARG 24 0.562 -3.157 -3.157 184 1HH2 ARG 24 1HH2 ARG 24 -1.738 -4.950 -4.950 185 2HH2 ARG 24 2HH2 ARG 24 -0.593 -3.651 -3.651 186 H GLU 25 H GLU 25 4.293 -7.291 -7.291 187 HA GLU 25 HA GLU 25 4.016 -8.878 -8.878 188 1HB GLU 25 2HB GLU 25 5.572 -6.931 -6.931 189 2HB GLU 25 1HB GLU 25 6.584 -7.909 -7.909 190 1HG GLU 25 2HG GLU 25 5.902 -9.299 -9.299 191 2HG GLU 25 1HG GLU 25 6.772 -7.792 -7.792 192 H GLN 26 H GLN 26 5.431 -9.451 -9.451 193 HA GLN 26 HA GLN 26 6.572 -12.003 -12.003 194 1HB GLN 26 2HB GLN 26 6.057 -10.835 -10.835 195 2HB GLN 26 1HB GLN 26 7.074 -12.230 -12.230 196 1HG GLN 26 2HG GLN 26 7.570 -9.550 -9.550 197 2HG GLN 26 1HG GLN 26 8.249 -9.945 -9.945 198 1HE2 GLN 26 2HE2 GLN 26 10.528 -11.025 -11.025 199 2HE2 GLN 26 1HE2 GLN 26 9.681 -9.577 -9.577 200 H LEU 27 H LEU 27 3.597 -10.827 -10.827 201 HA LEU 27 HA LEU 27 2.615 -13.264 -13.264 202 1HB LEU 27 2HB LEU 27 1.314 -10.714 -10.714 203 2HB LEU 27 1HB LEU 27 0.327 -12.108 -12.108 204 HG LEU 27 HG LEU 27 2.521 -11.160 -11.160 205 1HD1 LEU 27 3HD1 LEU 27 -0.109 -9.881 -9.881 206 2HD1 LEU 27 2HD1 LEU 27 0.343 -10.055 -10.055 207 3HD1 LEU 27 1HD1 LEU 27 1.388 -9.160 -9.160 208 1HD2 LEU 27 2HD2 LEU 27 -0.069 -12.704 -12.704 209 2HD2 LEU 27 1HD2 LEU 27 1.571 -13.294 -13.294 210 3HD2 LEU 27 3HD2 LEU 27 0.862 -12.124 -12.124 211 H LYS 28 H LYS 28 1.869 -11.632 -11.632 212 HA LYS 28 HA LYS 28 0.327 -13.724 -13.724 213 1HB LYS 28 2HB LYS 28 0.753 -12.650 -12.650 214 2HB LYS 28 1HB LYS 28 0.278 -11.480 -11.480 215 1HG LYS 28 2HG LYS 28 2.121 -10.342 -10.342 216 2HG LYS 28 1HG LYS 28 2.990 -11.483 -11.483 217 1HD LYS 28 2HD LYS 28 3.309 -12.985 -12.985 218 2HD LYS 28 1HD LYS 28 2.433 -11.852 -11.852 219 1HE LYS 28 2HE LYS 28 4.211 -10.123 -10.123 220 2HE LYS 28 1HE LYS 28 5.156 -11.575 -11.575 221 1HZ LYS 28 1HZ LYS 28 4.882 -12.242 -12.242 222 2HZ LYS 28 3HZ LYS 28 3.980 -10.843 -10.843 223 3HZ LYS 28 2HZ LYS 28 5.621 -10.716 -10.716 224 H HIS 29 H HIS 29 3.784 -13.219 -13.219 225 HA HIS 29 HA HIS 29 4.615 -15.009 -15.009 226 1HB HIS 29 2HB HIS 29 5.854 -13.782 -13.782 227 2HB HIS 29 1HB HIS 29 6.622 -15.245 -15.245 228 HD1 HIS 29 HD1 HIS 29 6.180 -14.850 -14.850 229 HD2 HIS 29 HD2 HIS 29 7.507 -11.828 -11.828 230 HE1 HIS 29 HE1 HIS 29 7.387 -13.166 -13.166 231 H LYS 30 H LYS 30 3.959 -15.508 -15.508 232 HA LYS 30 HA LYS 30 4.667 -18.245 -18.245 233 1HB LYS 30 2HB LYS 30 3.047 -16.416 -16.416 234 2HB LYS 30 1HB LYS 30 2.864 -18.153 -18.153 235 1HG LYS 30 2HG LYS 30 5.159 -18.437 -18.437 236 2HG LYS 30 1HG LYS 30 5.587 -16.856 -16.856 237 1HD LYS 30 2HD LYS 30 5.556 -16.337 -16.337 238 2HD LYS 30 1HD LYS 30 3.867 -16.019 -16.019 239 1HE LYS 30 2HE LYS 30 3.593 -17.406 -17.406 240 2HE LYS 30 1HE LYS 30 3.605 -18.606 -18.606 241 1HZ LYS 30 1HZ LYS 30 6.137 -17.782 -17.782 242 2HZ LYS 30 3HZ LYS 30 5.144 -18.903 -18.903 243 3HZ LYS 30 2HZ LYS 30 5.739 -19.249 -19.249 244 H LEU 31 H LEU 31 1.667 -16.574 -16.574 245 HA LEU 31 HA LEU 31 0.085 -18.970 -18.970 246 1HB LEU 31 2HB LEU 31 -0.594 -16.385 -16.385 247 2HB LEU 31 1HB LEU 31 -0.740 -16.537 -16.537 248 HG LEU 31 HG LEU 31 -1.979 -18.574 -18.574 249 1HD1 LEU 31 1HD1 LEU 31 -2.789 -16.272 -16.272 250 2HD1 LEU 31 3HD1 LEU 31 -3.325 -16.077 -16.077 251 3HD1 LEU 31 2HD1 LEU 31 -4.055 -17.314 -17.314 252 1HD2 LEU 31 2HD2 LEU 31 -2.091 -17.825 -17.825 253 2HD2 LEU 31 1HD2 LEU 31 -2.140 -19.422 -19.422 254 3HD2 LEU 31 3HD2 LEU 31 -3.582 -18.407 -18.407 255 H GLU 32 H GLU 32 1.741 -16.864 -16.864 256 HA GLU 32 HA GLU 32 0.848 -18.105 -18.105 257 1HB GLU 32 2HB GLU 32 2.303 -15.909 -15.909 258 2HB GLU 32 1HB GLU 32 3.621 -17.025 -17.025 259 1HG GLU 32 2HG GLU 32 2.860 -17.424 -17.424 260 2HG GLU 32 1HG GLU 32 1.210 -16.933 -16.933 261 H GLN 33 H GLN 33 3.361 -18.937 -18.937 262 HA GLN 33 HA GLN 33 4.343 -21.082 -21.082 263 1HB GLN 33 2HB GLN 33 5.379 -20.070 -20.070 264 2HB GLN 33 1HB GLN 33 6.126 -21.346 -21.346 265 1HG GLN 33 2HG GLN 33 5.550 -18.762 -18.762 266 2HG GLN 33 1HG GLN 33 6.886 -18.784 -18.784 267 1HE2 GLN 33 2HE2 GLN 33 7.189 -20.921 -20.921 268 2HE2 GLN 33 1HE2 GLN 33 5.678 -20.324 -20.324 269 H LEU 34 H LEU 34 1.715 -21.334 -21.334 270 HA LEU 34 HA LEU 34 2.083 -23.672 -23.672 271 1HB LEU 34 2HB LEU 34 0.241 -21.350 -21.350 272 2HB LEU 34 1HB LEU 34 -0.391 -22.944 -22.944 273 HG LEU 34 HG LEU 34 2.223 -21.851 -21.851 274 1HD1 LEU 34 3HD1 LEU 34 -0.079 -20.692 -20.692 275 2HD1 LEU 34 2HD1 LEU 34 -0.253 -22.111 -22.111 276 3HD1 LEU 34 1HD1 LEU 34 1.127 -21.033 -21.033 277 1HD2 LEU 34 3HD2 LEU 34 0.537 -24.302 -24.302 278 2HD2 LEU 34 2HD2 LEU 34 2.277 -24.192 -24.192 279 3HD2 LEU 34 1HD2 LEU 34 1.590 -23.690 -23.690 280 1HN NH2 35 1HT LEU 34 1.399 -25.502 -25.502 281 2HN NH2 35 2HT LEU 34 0.159 -25.550 -25.550 282 1H ACE 2 1HA ACE 2 1.177 28.275 28.275 283 2H ACE 2 2HA ACE 2 1.904 28.369 28.369 284 3H ACE 2 3HA ACE 2 0.311 29.068 29.068 285 H CYS 3 H CYS 3 -1.452 27.595 27.595 286 HA CYS 3 HA CYS 3 -1.067 24.761 24.761 287 1HB CYS 3 2HB CYS 3 -2.371 26.625 26.625 288 2HB CYS 3 1HB CYS 3 -3.040 25.006 25.006 289 H GLY 4 H GLY 4 -2.180 23.847 23.847 290 1HA GLY 4 2HA GLY 4 -4.838 24.964 24.964 291 2HA GLY 4 1HA GLY 4 -3.729 24.346 24.346 292 H GLY 5 H GLY 5 -3.904 22.275 22.275 293 1HA GLY 5 2HA GLY 5 -5.934 20.613 20.613 294 2HA GLY 5 1HA GLY 5 -4.860 20.167 20.167 295 H MET 6 H MET 6 -4.684 20.887 20.887 296 HA MET 6 HA MET 6 -2.374 19.200 19.200 297 1HB MET 6 2HB MET 6 -3.418 21.293 21.293 298 2HB MET 6 1HB MET 6 -3.959 19.925 19.925 299 1HG MET 6 2HG MET 6 -1.862 20.239 20.239 300 2HG MET 6 1HG MET 6 -1.441 19.128 19.128 301 1HE MET 6 1HE MET 6 0.467 20.688 20.688 302 2HE MET 6 3HE MET 6 1.248 22.055 22.055 303 3HE MET 6 2HE MET 6 -0.189 22.314 22.314 304 H ARG 7 H ARG 7 -5.776 19.044 19.044 305 HA ARG 7 HA ARG 7 -5.529 16.379 16.379 306 1HB ARG 7 2HB ARG 7 -7.786 18.288 18.288 307 2HB ARG 7 1HB ARG 7 -8.155 16.583 16.583 308 1HG ARG 7 2HG ARG 7 -6.179 17.787 17.787 309 2HG ARG 7 1HG ARG 7 -7.838 18.365 18.365 310 1HD ARG 7 2HD ARG 7 -8.324 15.727 15.727 311 2HD ARG 7 1HD ARG 7 -6.714 15.658 15.658 312 HE ARG 7 HE ARG 7 -8.009 17.463 17.463 313 1HH1 ARG 7 1HH1 ARG 7 -8.774 14.218 14.218 314 2HH1 ARG 7 2HH1 ARG 7 -9.687 13.846 13.846 315 1HH2 ARG 7 1HH2 ARG 7 -9.209 16.935 16.935 316 2HH2 ARG 7 2HH2 ARG 7 -9.933 15.369 15.369 317 H ARG 8 H ARG 8 -6.474 17.805 17.805 318 HA ARG 8 HA ARG 8 -7.744 15.575 15.575 319 1HB ARG 8 2HB ARG 8 -6.404 18.030 18.030 320 2HB ARG 8 1HB ARG 8 -6.722 16.716 16.716 321 1HG ARG 8 2HG ARG 8 -9.112 16.751 16.751 322 2HG ARG 8 1HG ARG 8 -8.658 18.417 18.417 323 1HD ARG 8 2HD ARG 8 -7.973 18.480 18.480 324 2HD ARG 8 1HD ARG 8 -9.067 17.109 17.109 325 HE ARG 8 HE ARG 8 -10.380 19.173 19.173 326 1HH1 ARG 8 1HH1 ARG 8 -9.170 18.463 18.463 327 2HH1 ARG 8 2HH1 ARG 8 -10.342 19.464 19.464 328 1HH2 ARG 8 1HH2 ARG 8 -11.888 20.467 20.467 329 2HH2 ARG 8 2HH2 ARG 8 -11.867 20.589 20.589 330 H LYS 9 H LYS 9 -4.354 16.655 16.655 331 HA LYS 9 HA LYS 9 -3.400 14.537 14.537 332 1HB LYS 9 2HB LYS 9 -2.116 16.469 16.469 333 2HB LYS 9 1HB LYS 9 -1.174 15.122 15.122 334 1HG LYS 9 2HG LYS 9 -1.730 15.815 15.815 335 2HG LYS 9 1HG LYS 9 -2.691 17.153 17.153 336 1HD LYS 9 2HD LYS 9 -0.663 18.066 18.066 337 2HD LYS 9 1HD LYS 9 0.289 16.754 16.754 338 1HE LYS 9 2HE LYS 9 -1.382 18.528 18.528 339 2HE LYS 9 1HE LYS 9 0.224 19.041 19.041 340 1HZ LYS 9 2HZ LYS 9 1.022 16.827 16.827 341 2HZ LYS 9 1HZ LYS 9 -0.500 16.627 16.627 342 3HZ LYS 9 3HZ LYS 9 0.503 17.911 17.911 343 H ASN 10 H ASN 10 -3.633 14.921 14.921 344 HA ASN 10 HA ASN 10 -2.385 12.417 12.417 345 1HB ASN 10 2HB ASN 10 -3.989 14.416 14.416 346 2HB ASN 10 1HB ASN 10 -3.621 12.837 12.837 347 1HD2 ASN 10 2HD2 ASN 10 -0.709 15.639 15.639 348 2HD2 ASN 10 1HD2 ASN 10 -2.293 15.960 15.960 349 H ASP 11 H ASP 11 -5.659 13.453 13.453 350 HA ASP 11 HA ASP 11 -7.077 11.260 11.260 351 1HB ASP 11 2HB ASP 11 -8.068 13.411 13.411 352 2HB ASP 11 1HB ASP 11 -7.810 12.766 12.766 353 H THR 12 H THR 12 -5.952 11.830 11.830 354 HA THR 12 HA THR 12 -6.703 9.315 9.315 355 HB THR 12 HB THR 12 -6.134 11.154 11.154 356 HG1 THR 12 HG1 THR 12 -5.281 9.841 9.841 357 1HG2 THR 12 2HG2 THR 12 -3.351 10.846 10.846 358 2HG2 THR 12 1HG2 THR 12 -3.743 11.829 11.829 359 3HG2 THR 12 3HG2 THR 12 -4.408 12.246 12.246 360 H HIS 13 H HIS 13 -3.853 10.389 10.389 361 HA HIS 13 HA HIS 13 -2.193 8.156 8.156 362 1HB HIS 13 2HB HIS 13 -2.262 10.269 10.269 363 2HB HIS 13 1HB HIS 13 -1.192 8.881 8.881 364 HD1 HIS 13 HD1 HIS 13 -0.026 8.387 8.387 365 HD2 HIS 13 HD2 HIS 13 -0.766 12.274 12.274 366 HE1 HIS 13 HE1 HIS 13 1.469 9.904 9.904 367 H GLN 14 H GLN 14 -4.248 8.917 8.917 368 HA GLN 14 HA GLN 14 -3.849 6.481 6.481 369 1HB GLN 14 2HB GLN 14 -5.006 8.740 8.740 370 2HB GLN 14 1HB GLN 14 -6.467 7.908 7.908 371 1HG GLN 14 2HG GLN 14 -6.289 6.252 6.252 372 2HG GLN 14 1HG GLN 14 -4.542 6.440 6.440 373 1HE2 GLN 14 2HE2 GLN 14 -6.859 8.359 8.359 374 2HE2 GLN 14 1HE2 GLN 14 -7.373 7.050 7.050 375 H GLN 15 H GLN 15 -6.104 7.448 7.448 376 HA GLN 15 HA GLN 15 -7.895 5.280 5.280 377 1HB GLN 15 2HB GLN 15 -7.921 7.484 7.484 378 2HB GLN 15 1HB GLN 15 -7.151 6.442 6.442 379 1HG GLN 15 2HG GLN 15 -8.998 4.996 4.996 380 2HG GLN 15 1HG GLN 15 -9.632 5.528 5.528 381 1HE2 GLN 15 2HE2 GLN 15 -11.102 7.259 7.259 382 2HE2 GLN 15 1HE2 GLN 15 -10.390 5.718 5.718 383 H ASP 16 H ASP 16 -5.063 5.731 5.731 384 HA ASP 16 HA ASP 16 -5.133 3.158 3.158 385 1HB ASP 16 2HB ASP 16 -3.712 5.315 5.315 386 2HB ASP 16 1HB ASP 16 -2.512 4.529 4.529 387 H ILE 17 H ILE 17 -3.519 4.427 4.427 388 HA ILE 17 HA ILE 17 -1.993 2.138 2.138 389 HB ILE 17 HB ILE 17 -3.018 4.503 4.503 390 1HG1 ILE 17 2HG1 ILE 17 -0.186 3.525 3.525 391 2HG1 ILE 17 1HG1 ILE 17 -0.913 4.322 4.322 392 1HG2 ILE 17 2HG2 ILE 17 -2.000 1.932 1.932 393 2HG2 ILE 17 1HG2 ILE 17 -1.399 3.431 3.431 394 3HG2 ILE 17 3HG2 ILE 17 -3.131 3.097 3.097 395 1HD1 ILE 17 2HD1 ILE 17 -1.000 5.528 5.528 396 2HD1 ILE 17 1HD1 ILE 17 0.322 5.843 5.843 397 3HD1 ILE 17 3HD1 ILE 17 -1.322 6.324 6.324 398 H ASP 18 H ASP 18 -4.804 3.266 3.266 399 HA ASP 18 HA ASP 18 -5.384 1.023 1.023 400 1HB ASP 18 2HB ASP 18 -6.985 3.312 3.312 401 2HB ASP 18 1HB ASP 18 -7.914 1.902 1.902 402 H ASP 19 H ASP 19 -6.081 1.577 1.577 403 HA ASP 19 HA ASP 19 -7.888 -0.642 -0.642 404 1HB ASP 19 2HB ASP 19 -7.688 1.407 1.407 405 2HB ASP 19 1HB ASP 19 -6.271 0.606 0.606 406 H LEU 20 H LEU 20 -4.440 -0.086 -0.086 407 HA LEU 20 HA LEU 20 -3.855 -2.606 -2.606 408 1HB LEU 20 2HB LEU 20 -2.149 -0.610 -0.610 409 2HB LEU 20 1HB LEU 20 -1.497 -2.095 -2.095 410 HG LEU 20 HG LEU 20 -3.154 -0.237 -0.237 411 1HD1 LEU 20 1HD1 LEU 20 -0.214 -0.001 -0.001 412 2HD1 LEU 20 3HD1 LEU 20 -0.924 0.735 0.735 413 3HD1 LEU 20 2HD1 LEU 20 -1.462 1.235 1.235 414 1HD2 LEU 20 1HD2 LEU 20 -2.382 -2.645 -2.645 415 2HD2 LEU 20 3HD2 LEU 20 -2.116 -1.361 -1.361 416 3HD2 LEU 20 2HD2 LEU 20 -0.782 -1.926 -1.926 417 H LYS 21 H LYS 21 -3.677 -1.399 -1.399 418 HA LYS 21 HA LYS 21 -2.648 -3.704 -3.704 419 1HB LYS 21 2HB LYS 21 -2.986 -1.405 -1.405 420 2HB LYS 21 1HB LYS 21 -4.670 -1.870 -1.870 421 1HG LYS 21 2HG LYS 21 -3.531 -2.441 -2.441 422 2HG LYS 21 1HG LYS 21 -3.799 -3.958 -3.958 423 1HD LYS 21 2HD LYS 21 -1.566 -4.221 -4.221 424 2HD LYS 21 1HD LYS 21 -1.262 -2.484 -2.484 425 1HE LYS 21 2HE LYS 21 -0.174 -3.231 -3.231 426 2HE LYS 21 1HE LYS 21 -1.692 -2.543 -2.543 427 1HZ LYS 21 1HZ LYS 21 -2.575 -4.915 -4.915 428 2HZ LYS 21 3HZ LYS 21 -0.945 -5.382 -5.382 429 3HZ LYS 21 2HZ LYS 21 -1.575 -4.579 -4.579 430 H ARG 22 H ARG 22 -5.941 -2.829 -2.829 431 HA ARG 22 HA ARG 22 -7.241 -4.962 -4.962 432 1HB ARG 22 2HB ARG 22 -8.285 -2.825 -2.825 433 2HB ARG 22 1HB ARG 22 -8.276 -3.719 -3.719 434 1HG ARG 22 2HG ARG 22 -10.335 -4.392 -4.392 435 2HG ARG 22 1HG ARG 22 -9.352 -5.607 -5.607 436 1HD ARG 22 2HD ARG 22 -10.441 -3.037 -3.037 437 2HD ARG 22 1HD ARG 22 -10.838 -4.678 -4.678 438 HE ARG 22 HE ARG 22 -8.724 -4.865 -4.865 439 1HH1 ARG 22 1HH1 ARG 22 -9.206 -1.686 -1.686 440 2HH1 ARG 22 2HH1 ARG 22 -7.976 -0.959 -0.959 441 1HH2 ARG 22 1HH2 ARG 22 -7.131 -3.862 -3.862 442 2HH2 ARG 22 2HH2 ARG 22 -6.811 -2.171 -2.171 443 H GLN 23 H GLN 23 -5.751 -4.617 -4.617 444 HA GLN 23 HA GLN 23 -6.742 -7.067 -7.067 445 1HB GLN 23 2HB GLN 23 -4.607 -5.108 -5.108 446 2HB GLN 23 1HB GLN 23 -4.589 -6.705 -6.705 447 1HG GLN 23 2HG GLN 23 -7.178 -5.202 -5.202 448 2HG GLN 23 1HG GLN 23 -5.975 -4.728 -4.728 449 1HE2 GLN 23 2HE2 GLN 23 -6.111 -7.989 -7.989 450 2HE2 GLN 23 1HE2 GLN 23 -4.953 -6.860 -6.860 451 H ASN 24 H ASN 24 -3.511 -6.147 -6.147 452 HA ASN 24 HA ASN 24 -2.408 -8.741 -8.741 453 1HB ASN 24 2HB ASN 24 -1.710 -6.201 -6.201 454 2HB ASN 24 1HB ASN 24 -0.920 -7.691 -7.691 455 1HD2 ASN 24 2HD2 ASN 24 1.214 -6.310 -6.310 456 2HD2 ASN 24 1HD2 ASN 24 0.796 -5.896 -5.896 457 H ALA 25 H ALA 25 -4.346 -7.079 -7.079 458 HA ALA 25 HA ALA 25 -3.896 -8.783 -8.783 459 1HB ALA 25 2HB ALA 25 -6.301 -7.121 -7.121 460 2HB ALA 25 1HB ALA 25 -6.166 -7.984 -7.984 461 3HB ALA 25 3HB ALA 25 -5.025 -6.699 -6.699 462 H LEU 26 H LEU 26 -6.548 -8.797 -8.797 463 HA LEU 26 HA LEU 26 -7.655 -11.261 -11.261 464 1HB LEU 26 2HB LEU 26 -8.099 -9.458 -9.458 465 2HB LEU 26 1HB LEU 26 -8.669 -11.122 -11.122 466 HG LEU 26 HG LEU 26 -9.756 -10.767 -10.767 467 1HD1 LEU 26 3HD1 LEU 26 -8.470 -8.722 -8.722 468 2HD1 LEU 26 2HD1 LEU 26 -9.260 -7.873 -7.873 469 3HD1 LEU 26 1HD1 LEU 26 -10.209 -8.431 -8.431 470 1HD2 LEU 26 1HD2 LEU 26 -10.691 -9.145 -9.145 471 2HD2 LEU 26 3HD2 LEU 26 -11.067 -10.838 -10.838 472 3HD2 LEU 26 2HD2 LEU 26 -11.702 -9.579 -9.579 473 H LEU 27 H LEU 27 -5.283 -10.374 -10.374 474 HA LEU 27 HA LEU 27 -5.180 -12.878 -12.878 475 1HB LEU 27 2HB LEU 27 -3.243 -10.581 -10.581 476 2HB LEU 27 1HB LEU 27 -2.841 -12.044 -12.044 477 HG LEU 27 HG LEU 27 -5.406 -10.542 -10.542 478 1HD1 LEU 27 2HD1 LEU 27 -2.625 -10.007 -10.007 479 2HD1 LEU 27 1HD1 LEU 27 -4.038 -9.640 -9.640 480 3HD1 LEU 27 3HD1 LEU 27 -3.828 -8.852 -8.852 481 1HD2 LEU 27 2HD2 LEU 27 -4.687 -12.986 -12.986 482 2HD2 LEU 27 1HD2 LEU 27 -5.577 -11.895 -11.895 483 3HD2 LEU 27 3HD2 LEU 27 -3.828 -12.061 -12.061 484 H GLU 28 H GLU 28 -3.216 -11.462 -11.462 485 HA GLU 28 HA GLU 28 -1.524 -13.722 -13.722 486 1HB GLU 28 2HB GLU 28 -1.001 -11.417 -11.417 487 2HB GLU 28 1HB GLU 28 -2.237 -11.631 -11.631 488 1HG GLU 28 2HG GLU 28 -0.458 -12.402 -12.402 489 2HG GLU 28 1HG GLU 28 -0.835 -13.907 -13.907 490 H GLN 29 H GLN 29 -4.445 -12.618 -12.618 491 HA GLN 29 HA GLN 29 -4.568 -14.650 -14.650 492 1HB GLN 29 2HB GLN 29 -5.977 -12.513 -12.513 493 2HB GLN 29 1HB GLN 29 -7.009 -13.417 -13.417 494 1HG GLN 29 2HG GLN 29 -7.354 -15.150 -15.150 495 2HG GLN 29 1HG GLN 29 -6.298 -14.276 -14.276 496 1HE2 GLN 29 2HE2 GLN 29 -8.848 -12.107 -12.107 497 2HE2 GLN 29 1HE2 GLN 29 -7.279 -12.707 -12.707 498 H GLN 30 H GLN 30 -5.250 -14.732 -14.732 499 HA GLN 30 HA GLN 30 -6.692 -17.281 -17.281 500 1HB GLN 30 2HB GLN 30 -7.378 -15.279 -15.279 501 2HB GLN 30 1HB GLN 30 -6.152 -15.959 -15.959 502 1HG GLN 30 2HG GLN 30 -7.305 -17.978 -17.978 503 2HG GLN 30 1HG GLN 30 -8.220 -17.758 -17.758 504 1HE2 GLN 30 2HE2 GLN 30 -10.926 -16.561 -16.561 505 2HE2 GLN 30 1HE2 GLN 30 -10.374 -17.625 -17.625 506 H VAL 31 H VAL 31 -3.866 -15.872 -15.872 507 HA VAL 31 HA VAL 31 -2.962 -18.130 -18.130 508 HB VAL 31 HB VAL 31 -2.160 -15.684 -15.684 509 1HG1 VAL 31 1HG1 VAL 31 -1.438 -15.872 -15.872 510 2HG1 VAL 31 3HG1 VAL 31 0.034 -16.551 -16.551 511 3HG1 VAL 31 2HG1 VAL 31 -0.481 -14.923 -14.923 512 1HG2 VAL 31 1HG2 VAL 31 -0.436 -18.131 -18.131 513 2HG2 VAL 31 3HG2 VAL 31 -1.198 -17.228 -17.228 514 3HG2 VAL 31 2HG2 VAL 31 0.189 -16.547 -16.547 515 H ARG 32 H ARG 32 -2.599 -17.214 -17.214 516 HA ARG 32 HA ARG 32 -0.565 -19.023 -19.023 517 1HB ARG 32 2HB ARG 32 -1.487 -18.803 -18.803 518 2HB ARG 32 1HB ARG 32 -1.237 -17.248 -17.248 519 1HG ARG 32 2HG ARG 32 -3.590 -17.063 -17.063 520 2HG ARG 32 1HG ARG 32 -3.892 -18.708 -18.708 521 1HD ARG 32 2HD ARG 32 -2.956 -17.905 -17.905 522 2HD ARG 32 1HD ARG 32 -3.180 -16.278 -16.278 523 HE ARG 32 HE ARG 32 -5.563 -17.808 -17.808 524 1HH1 ARG 32 1HH1 ARG 32 -3.646 -16.152 -16.152 525 2HH1 ARG 32 2HH1 ARG 32 -5.003 -15.838 -15.838 526 1HH2 ARG 32 1HH2 ARG 32 -7.305 -17.378 -17.378 527 2HH2 ARG 32 2HH2 ARG 32 -7.058 -16.525 -16.525 528 H ALA 33 H ALA 33 -4.011 -19.432 -19.432 529 HA ALA 33 HA ALA 33 -4.219 -21.988 -21.988 530 1HB ALA 33 2HB ALA 33 -6.190 -20.558 -20.558 531 2HB ALA 33 1HB ALA 33 -5.974 -20.757 -20.757 532 3HB ALA 33 3HB ALA 33 -6.385 -22.149 -22.149 533 H LEU 34 H LEU 34 -3.534 -20.878 -20.878 534 HA LEU 34 HA LEU 34 -3.509 -23.584 -23.584 535 1HB LEU 34 2HB LEU 34 -3.217 -20.835 -20.835 536 2HB LEU 34 1HB LEU 34 -2.462 -22.161 -22.161 537 HG LEU 34 HG LEU 34 -4.772 -23.353 -23.353 538 1HD1 LEU 34 1HD1 LEU 34 -5.509 -20.422 -20.422 539 2HD1 LEU 34 3HD1 LEU 34 -6.654 -21.744 -21.744 540 3HD1 LEU 34 2HD1 LEU 34 -5.690 -21.653 -21.653 541 1HD2 LEU 34 3HD2 LEU 34 -3.704 -22.441 -22.441 542 2HD2 LEU 34 2HD2 LEU 34 -5.463 -22.568 -22.568 543 3HD2 LEU 34 1HD2 LEU 34 -4.692 -21.000 -21.000 544 1HN NH2 35 1HT LEU 34 -1.610 -24.761 -24.761 545 2HN NH2 35 2HT LEU 34 -0.052 -24.251 -24.251 Start of MODEL 22 1 1H ACE 2 1HA ACE 2 1.298 25.406 25.406 2 2H ACE 2 2HA ACE 2 2.450 26.023 26.023 3 3H ACE 2 3HA ACE 2 1.238 27.100 27.100 4 H CYS 3 H CYS 3 1.118 23.837 23.837 5 HA CYS 3 HA CYS 3 -0.967 24.830 24.830 6 1HB CYS 3 2HB CYS 3 -0.764 22.213 22.213 7 2HB CYS 3 1HB CYS 3 -1.755 22.386 22.386 8 H GLY 4 H GLY 4 1.891 24.785 24.785 9 1HA GLY 4 2HA GLY 4 3.066 24.437 24.437 10 2HA GLY 4 1HA GLY 4 1.899 23.194 23.194 11 H GLY 5 H GLY 5 3.337 21.573 21.573 12 1HA GLY 5 2HA GLY 5 5.445 20.849 20.849 13 2HA GLY 5 1HA GLY 5 5.056 20.033 20.033 14 H VAL 6 H VAL 6 3.777 20.565 20.565 15 HA VAL 6 HA VAL 6 2.050 18.267 18.267 16 HB VAL 6 HB VAL 6 3.006 19.772 19.772 17 1HG1 VAL 6 2HG1 VAL 6 0.681 17.930 17.930 18 2HG1 VAL 6 1HG1 VAL 6 0.710 18.990 18.990 19 3HG1 VAL 6 3HG1 VAL 6 1.930 17.729 17.729 20 1HG2 VAL 6 3HG2 VAL 6 2.018 21.311 21.311 21 2HG2 VAL 6 2HG2 VAL 6 0.955 21.120 21.120 22 3HG2 VAL 6 1HG2 VAL 6 0.595 20.273 20.273 23 H GLN 7 H GLN 7 5.153 19.019 19.019 24 HA GLN 7 HA GLN 7 5.522 16.535 16.535 25 1HB GLN 7 2HB GLN 7 7.936 17.144 17.144 26 2HB GLN 7 1HB GLN 7 6.893 18.451 18.451 27 1HG GLN 7 2HG GLN 7 7.046 19.575 19.575 28 2HG GLN 7 1HG GLN 7 7.914 18.210 18.210 29 1HE2 GLN 7 2HE2 GLN 7 9.937 20.483 20.483 30 2HE2 GLN 7 1HE2 GLN 7 8.266 20.252 20.252 31 H ALA 8 H ALA 8 6.109 17.596 17.596 32 HA ALA 8 HA ALA 8 7.754 15.414 15.414 33 1HB ALA 8 2HB ALA 8 7.567 17.549 17.549 34 2HB ALA 8 1HB ALA 8 5.922 17.101 17.101 35 3HB ALA 8 3HB ALA 8 7.285 16.127 16.127 36 H GLU 9 H GLU 9 4.276 16.073 16.073 37 HA GLU 9 HA GLU 9 3.693 13.548 13.548 38 1HB GLU 9 2HB GLU 9 2.081 15.796 15.796 39 2HB GLU 9 1HB GLU 9 1.292 14.237 14.237 40 1HG GLU 9 2HG GLU 9 1.783 14.245 14.245 41 2HG GLU 9 1HG GLU 9 2.921 15.582 15.582 42 H GLU 10 H GLU 10 3.784 14.756 14.756 43 HA GLU 10 HA GLU 10 2.456 12.507 12.507 44 1HB GLU 10 2HB GLU 10 2.860 14.895 14.895 45 2HB GLU 10 1HB GLU 10 4.411 14.230 14.230 46 1HG GLU 10 2HG GLU 10 3.150 12.323 12.323 47 2HG GLU 10 1HG GLU 10 1.658 13.194 13.194 48 H GLN 11 H GLN 11 5.819 13.410 13.410 49 HA GLN 11 HA GLN 11 7.049 11.328 11.328 50 1HB GLN 11 2HB GLN 11 7.877 13.159 13.159 51 2HB GLN 11 1HB GLN 11 8.859 11.719 11.719 52 1HG GLN 11 2HG GLN 11 8.706 12.442 12.442 53 2HG GLN 11 1HG GLN 11 8.335 14.028 14.028 54 1HE2 GLN 11 2HE2 GLN 11 12.019 12.415 12.415 55 2HE2 GLN 11 1HE2 GLN 11 10.692 11.373 11.373 56 H LYS 12 H LYS 12 5.640 11.461 11.461 57 HA LYS 12 HA LYS 12 6.692 8.907 8.907 58 1HB LYS 12 2HB LYS 12 5.771 10.980 10.980 59 2HB LYS 12 1HB LYS 12 4.272 10.057 10.057 60 1HG LYS 12 2HG LYS 12 5.166 8.209 8.209 61 2HG LYS 12 1HG LYS 12 6.830 8.689 8.689 62 1HD LYS 12 2HD LYS 12 6.694 10.526 10.526 63 2HD LYS 12 1HD LYS 12 4.960 10.283 10.283 64 1HE LYS 12 2HE LYS 12 6.862 8.035 8.035 65 2HE LYS 12 1HE LYS 12 6.617 9.314 9.314 66 1HZ LYS 12 3HZ LYS 12 4.134 8.860 8.860 67 2HZ LYS 12 2HZ LYS 12 4.678 7.368 7.368 68 3HZ LYS 12 1HZ LYS 12 4.995 7.801 7.801 69 H LEU 13 H LEU 13 3.761 10.108 10.108 70 HA LEU 13 HA LEU 13 2.255 7.687 7.687 71 1HB LEU 13 2HB LEU 13 1.915 10.137 10.137 72 2HB LEU 13 1HB LEU 13 0.831 8.751 8.751 73 HG LEU 13 HG LEU 13 1.420 9.993 9.993 74 1HD1 LEU 13 3HD1 LEU 13 0.640 11.800 11.800 75 2HD1 LEU 13 2HD1 LEU 13 -0.772 10.826 10.826 76 3HD1 LEU 13 1HD1 LEU 13 -0.557 11.419 11.419 77 1HD2 LEU 13 1HD2 LEU 13 0.164 7.721 7.721 78 2HD2 LEU 13 3HD2 LEU 13 -0.440 8.791 8.791 79 3HD2 LEU 13 2HD2 LEU 13 -1.186 8.806 8.806 80 H ILE 14 H ILE 14 4.068 9.160 9.160 81 HA ILE 14 HA ILE 14 3.564 7.132 7.132 82 HB ILE 14 HB ILE 14 5.984 8.947 8.947 83 1HG1 ILE 14 2HG1 ILE 14 3.577 9.394 9.394 84 2HG1 ILE 14 1HG1 ILE 14 3.561 9.937 9.937 85 1HG2 ILE 14 2HG2 ILE 14 4.920 7.091 7.091 86 2HG2 ILE 14 1HG2 ILE 14 5.707 8.583 8.583 87 3HG2 ILE 14 3HG2 ILE 14 6.590 7.410 7.410 88 1HD1 ILE 14 2HD1 ILE 14 5.922 10.614 10.614 89 2HD1 ILE 14 1HD1 ILE 14 4.436 11.547 11.547 90 3HD1 ILE 14 3HD1 ILE 14 5.259 11.489 11.489 91 H SER 15 H SER 15 6.359 7.665 7.665 92 HA SER 15 HA SER 15 7.820 5.389 5.389 93 1HB SER 15 2HB SER 15 7.724 6.868 6.868 94 2HB SER 15 1HB SER 15 8.891 5.605 5.605 95 HG SER 15 HG SER 15 9.730 6.865 6.865 96 H GLU 16 H GLU 16 5.223 5.815 5.815 97 HA GLU 16 HA GLU 16 5.443 3.220 3.220 98 1HB GLU 16 2HB GLU 16 3.360 5.377 5.377 99 2HB GLU 16 1HB GLU 16 2.948 3.772 3.772 100 1HG GLU 16 2HG GLU 16 5.457 5.142 5.142 101 2HG GLU 16 1HG GLU 16 3.901 5.539 5.539 102 H GLU 17 H GLU 17 3.381 4.610 4.610 103 HA GLU 17 HA GLU 17 1.850 2.294 2.294 104 1HB GLU 17 2HB GLU 17 1.349 4.633 4.633 105 2HB GLU 17 1HB GLU 17 2.608 4.396 4.396 106 1HG GLU 17 2HG GLU 17 1.318 2.194 2.194 107 2HG GLU 17 1HG GLU 17 -0.025 2.969 2.969 108 H ASP 18 H ASP 18 4.980 3.391 3.391 109 HA ASP 18 HA ASP 18 5.307 1.551 1.551 110 1HB ASP 18 2HB ASP 18 6.762 3.572 3.572 111 2HB ASP 18 1HB ASP 18 7.526 2.619 2.619 112 H LEU 19 H LEU 19 5.908 1.336 1.336 113 HA LEU 19 HA LEU 19 7.336 -1.102 -1.102 114 1HB LEU 19 2HB LEU 19 5.787 0.458 0.458 115 2HB LEU 19 1HB LEU 19 6.145 -1.229 -1.229 116 HG LEU 19 HG LEU 19 8.351 0.509 0.509 117 1HD1 LEU 19 2HD1 LEU 19 7.082 0.651 0.651 118 2HD1 LEU 19 1HD1 LEU 19 8.815 0.922 0.922 119 3HD1 LEU 19 3HD1 LEU 19 7.668 1.966 1.966 120 1HD2 LEU 19 1HD2 LEU 19 8.252 -2.094 -2.094 121 2HD2 LEU 19 3HD2 LEU 19 9.702 -1.121 -1.121 122 3HD2 LEU 19 2HD2 LEU 19 8.606 -1.424 -1.424 123 H LEU 20 H LEU 20 3.872 -0.415 -0.415 124 HA LEU 20 HA LEU 20 3.058 -3.119 -3.119 125 1HB LEU 20 2HB LEU 20 1.691 -0.521 -0.521 126 2HB LEU 20 1HB LEU 20 0.818 -2.006 -2.006 127 HG LEU 20 HG LEU 20 2.203 -1.740 -1.740 128 1HD1 LEU 20 2HD1 LEU 20 0.626 0.266 0.266 129 2HD1 LEU 20 1HD1 LEU 20 -0.668 -0.917 -0.917 130 3HD1 LEU 20 3HD1 LEU 20 0.418 -0.568 -0.568 131 1HD2 LEU 20 3HD2 LEU 20 1.092 -3.870 -3.870 132 2HD2 LEU 20 2HD2 LEU 20 0.701 -3.436 -3.436 133 3HD2 LEU 20 1HD2 LEU 20 -0.431 -3.061 -3.061 134 H ARG 21 H ARG 21 3.595 -0.991 -0.991 135 HA ARG 21 HA ARG 21 2.301 -2.506 -2.506 136 1HB ARG 21 2HB ARG 21 4.537 -0.500 -0.500 137 2HB ARG 21 1HB ARG 21 4.117 -1.377 -1.377 138 1HG ARG 21 2HG ARG 21 1.888 -0.528 -0.528 139 2HG ARG 21 1HG ARG 21 2.046 0.069 0.069 140 1HD ARG 21 2HD ARG 21 2.227 1.876 1.876 141 2HD ARG 21 1HD ARG 21 3.651 1.744 1.744 142 HE ARG 21 HE ARG 21 4.057 0.147 0.147 143 1HH1 ARG 21 1HH1 ARG 21 3.732 3.520 3.520 144 2HH1 ARG 21 2HH1 ARG 21 4.718 4.073 4.073 145 1HH2 ARG 21 1HH2 ARG 21 5.337 0.911 0.911 146 2HH2 ARG 21 2HH2 ARG 21 5.620 2.610 2.610 147 H LYS 22 H LYS 22 5.606 -2.598 -2.598 148 HA LYS 22 HA LYS 22 6.642 -4.508 -4.508 149 1HB LYS 22 2HB LYS 22 7.951 -3.062 -3.062 150 2HB LYS 22 1HB LYS 22 7.493 -4.229 -4.229 151 1HG LYS 22 2HG LYS 22 8.388 -5.978 -5.978 152 2HG LYS 22 1HG LYS 22 9.300 -4.585 -4.585 153 1HD LYS 22 2HD LYS 22 9.278 -5.200 -5.200 154 2HD LYS 22 1HD LYS 22 10.332 -6.126 -6.126 155 1HE LYS 22 2HE LYS 22 11.770 -4.393 -4.393 156 2HE LYS 22 1HE LYS 22 10.891 -3.651 -3.651 157 1HZ LYS 22 1HZ LYS 22 9.360 -2.695 -2.695 158 2HZ LYS 22 3HZ LYS 22 10.363 -3.295 -3.295 159 3HZ LYS 22 2HZ LYS 22 10.953 -2.125 -2.125 160 H ARG 23 H ARG 23 4.884 -4.806 -4.806 161 HA ARG 23 HA ARG 23 5.229 -7.626 -7.626 162 1HB ARG 23 2HB ARG 23 4.547 -6.043 -6.043 163 2HB ARG 23 1HB ARG 23 2.954 -5.960 -5.960 164 1HG ARG 23 2HG ARG 23 2.861 -7.660 -7.660 165 2HG ARG 23 1HG ARG 23 2.844 -8.478 -8.478 166 1HD ARG 23 2HD ARG 23 5.090 -9.157 -9.157 167 2HD ARG 23 1HD ARG 23 5.439 -7.961 -7.961 168 HE ARG 23 HE ARG 23 4.385 -10.597 -10.597 169 1HH1 ARG 23 1HH1 ARG 23 4.339 -7.318 -7.318 170 2HH1 ARG 23 2HH1 ARG 23 3.944 -7.807 -7.807 171 1HH2 ARG 23 1HH2 ARG 23 3.872 -11.189 -11.189 172 2HH2 ARG 23 2HH2 ARG 23 3.682 -9.979 -9.979 173 H ARG 24 H ARG 24 2.914 -5.576 -5.576 174 HA ARG 24 HA ARG 24 0.949 -7.568 -7.568 175 1HB ARG 24 2HB ARG 24 0.951 -4.910 -4.910 176 2HB ARG 24 1HB ARG 24 1.355 -5.372 -5.372 177 1HG ARG 24 2HG ARG 24 -0.616 -6.819 -6.819 178 2HG ARG 24 1HG ARG 24 -1.005 -6.450 -6.450 179 1HD ARG 24 2HD ARG 24 -1.313 -4.088 -4.088 180 2HD ARG 24 1HD ARG 24 -0.846 -4.402 -4.402 181 HE ARG 24 HE ARG 24 -3.051 -6.048 -6.048 182 1HH1 ARG 24 1HH1 ARG 24 -2.211 -2.766 -2.766 183 2HH1 ARG 24 2HH1 ARG 24 -3.785 -2.412 -2.412 184 1HH2 ARG 24 1HH2 ARG 24 -5.089 -5.543 -5.543 185 2HH2 ARG 24 2HH2 ARG 24 -5.402 -3.968 -3.968 186 H GLU 25 H GLU 25 3.660 -6.303 -6.303 187 HA GLU 25 HA GLU 25 3.243 -7.906 -7.906 188 1HB GLU 25 2HB GLU 25 4.781 -5.900 -5.900 189 2HB GLU 25 1HB GLU 25 5.930 -6.952 -6.952 190 1HG GLU 25 2HG GLU 25 5.758 -8.521 -8.521 191 2HG GLU 25 1HG GLU 25 4.865 -7.244 -7.244 192 H GLN 26 H GLN 26 5.161 -8.418 -8.418 193 HA GLN 26 HA GLN 26 6.354 -10.863 -10.863 194 1HB GLN 26 2HB GLN 26 6.769 -9.252 -9.252 195 2HB GLN 26 1HB GLN 26 5.697 -10.414 -10.414 196 1HG GLN 26 2HG GLN 26 7.934 -11.467 -11.467 197 2HG GLN 26 1HG GLN 26 8.320 -10.830 -10.830 198 1HE2 GLN 26 2HE2 GLN 26 7.004 -14.526 -14.526 199 2HE2 GLN 26 1HE2 GLN 26 7.848 -13.711 -13.711 200 H LEU 27 H LEU 27 3.393 -10.121 -10.121 201 HA LEU 27 HA LEU 27 2.652 -12.790 -12.790 202 1HB LEU 27 2HB LEU 27 1.114 -10.210 -10.210 203 2HB LEU 27 1HB LEU 27 0.286 -11.742 -11.742 204 HG LEU 27 HG LEU 27 2.594 -10.721 -10.721 205 1HD1 LEU 27 2HD1 LEU 27 0.575 -9.288 -9.288 206 2HD1 LEU 27 1HD1 LEU 27 -0.382 -10.719 -10.719 207 3HD1 LEU 27 3HD1 LEU 27 0.893 -10.194 -10.194 208 1HD2 LEU 27 3HD2 LEU 27 0.742 -13.101 -13.101 209 2HD2 LEU 27 2HD2 LEU 27 2.503 -13.072 -13.072 210 3HD2 LEU 27 1HD2 LEU 27 1.531 -12.497 -12.497 211 H LYS 28 H LYS 28 2.081 -10.685 -10.685 212 HA LYS 28 HA LYS 28 0.173 -12.298 -12.298 213 1HB LYS 28 2HB LYS 28 1.106 -9.841 -9.841 214 2HB LYS 28 1HB LYS 28 2.126 -10.732 -10.732 215 1HG LYS 28 2HG LYS 28 0.084 -11.798 -11.798 216 2HG LYS 28 1HG LYS 28 -0.903 -10.804 -10.804 217 1HD LYS 28 2HD LYS 28 -0.881 -9.553 -9.553 218 2HD LYS 28 1HD LYS 28 0.407 -8.804 -8.804 219 1HE LYS 28 2HE LYS 28 2.096 -9.773 -9.773 220 2HE LYS 28 1HE LYS 28 1.068 -11.103 -11.103 221 1HZ LYS 28 3HZ LYS 28 -0.259 -9.366 -9.366 222 2HZ LYS 28 2HZ LYS 28 1.012 -8.283 -8.283 223 3HZ LYS 28 1HZ LYS 28 1.291 -9.676 -9.676 224 H HIS 29 H HIS 29 3.701 -12.252 -12.252 225 HA HIS 29 HA HIS 29 4.103 -14.067 -14.067 226 1HB HIS 29 2HB HIS 29 5.787 -13.338 -13.338 227 2HB HIS 29 1HB HIS 29 6.327 -14.496 -14.496 228 HD1 HIS 29 HD1 HIS 29 5.963 -13.444 -13.444 229 HD2 HIS 29 HD2 HIS 29 6.562 -10.782 -10.782 230 HE1 HIS 29 HE1 HIS 29 6.723 -11.263 -11.263 231 H LYS 30 H LYS 30 3.431 -14.508 -14.508 232 HA LYS 30 HA LYS 30 3.994 -17.320 -17.320 233 1HB LYS 30 2HB LYS 30 3.861 -15.683 -15.683 234 2HB LYS 30 1HB LYS 30 2.116 -15.923 -15.923 235 1HG LYS 30 2HG LYS 30 2.237 -18.119 -18.119 236 2HG LYS 30 1HG LYS 30 3.827 -18.364 -18.364 237 1HD LYS 30 2HD LYS 30 4.305 -18.366 -18.366 238 2HD LYS 30 1HD LYS 30 4.655 -16.702 -16.702 239 1HE LYS 30 2HE LYS 30 2.549 -15.926 -15.926 240 2HE LYS 30 1HE LYS 30 1.958 -17.574 -17.574 241 1HZ LYS 30 2HZ LYS 30 4.371 -16.599 -16.599 242 2HZ LYS 30 1HZ LYS 30 2.815 -16.377 -16.377 243 3HZ LYS 30 3HZ LYS 30 3.402 -17.944 -17.944 244 H LEU 31 H LEU 31 1.105 -15.345 -15.345 245 HA LEU 31 HA LEU 31 -0.773 -17.475 -17.475 246 1HB LEU 31 2HB LEU 31 -0.798 -14.655 -14.655 247 2HB LEU 31 1HB LEU 31 -2.111 -15.750 -15.750 248 HG LEU 31 HG LEU 31 -1.217 -15.460 -15.460 249 1HD1 LEU 31 2HD1 LEU 31 -3.229 -13.751 -13.751 250 2HD1 LEU 31 1HD1 LEU 31 -3.050 -13.783 -13.783 251 3HD1 LEU 31 3HD1 LEU 31 -1.730 -13.195 -13.195 252 1HD2 LEU 31 2HD2 LEU 31 -2.797 -17.299 -17.299 253 2HD2 LEU 31 1HD2 LEU 31 -3.300 -16.441 -16.441 254 3HD2 LEU 31 3HD2 LEU 31 -3.985 -15.998 -15.998 255 H GLU 32 H GLU 32 1.129 -15.940 -15.940 256 HA GLU 32 HA GLU 32 -0.093 -17.262 -17.262 257 1HB GLU 32 2HB GLU 32 1.470 -15.221 -15.221 258 2HB GLU 32 1HB GLU 32 2.790 -16.386 -16.386 259 1HG GLU 32 2HG GLU 32 0.634 -16.785 -16.785 260 2HG GLU 32 1HG GLU 32 1.921 -15.621 -15.621 261 H GLN 33 H GLN 33 3.041 -17.875 -17.875 262 HA GLN 33 HA GLN 33 3.497 -20.348 -20.348 263 1HB GLN 33 2HB GLN 33 4.669 -19.070 -19.070 264 2HB GLN 33 1HB GLN 33 5.141 -20.692 -20.692 265 1HG GLN 33 2HG GLN 33 5.937 -19.887 -19.887 266 2HG GLN 33 1HG GLN 33 5.230 -18.293 -18.293 267 1HE2 GLN 33 2HE2 GLN 33 8.209 -17.152 -17.152 268 2HE2 GLN 33 1HE2 GLN 33 6.860 -16.827 -16.827 269 H LEU 34 H LEU 34 2.731 -19.735 -19.735 270 HA LEU 34 HA LEU 34 1.403 -22.380 -22.380 271 1HB LEU 34 2HB LEU 34 2.966 -20.876 -20.876 272 2HB LEU 34 1HB LEU 34 1.832 -22.155 -22.155 273 HG LEU 34 HG LEU 34 3.152 -23.459 -23.459 274 1HD1 LEU 34 2HD1 LEU 34 4.566 -21.344 -21.344 275 2HD1 LEU 34 1HD1 LEU 34 5.324 -21.731 -21.731 276 3HD1 LEU 34 3HD1 LEU 34 5.449 -22.859 -22.859 277 1HD2 LEU 34 3HD2 LEU 34 2.942 -23.718 -23.718 278 2HD2 LEU 34 2HD2 LEU 34 4.076 -24.688 -24.688 279 3HD2 LEU 34 1HD2 LEU 34 4.642 -23.255 -23.255 280 1HN NH2 35 1HT LEU 34 -0.695 -21.465 -21.465 281 2HN NH2 35 2HT LEU 34 -1.572 -20.504 -20.504 282 1H ACE 2 1HA ACE 2 -9.145 21.749 21.749 283 2H ACE 2 2HA ACE 2 -10.349 21.837 21.837 284 3H ACE 2 3HA ACE 2 -10.215 23.146 23.146 285 H CYS 3 H CYS 3 -7.314 21.664 21.664 286 HA CYS 3 HA CYS 3 -6.237 24.098 24.098 287 1HB CYS 3 2HB CYS 3 -5.371 21.220 21.220 288 2HB CYS 3 1HB CYS 3 -4.484 22.505 22.505 289 H GLY 4 H GLY 4 -7.066 21.112 21.112 290 1HA GLY 4 2HA GLY 4 -8.418 21.138 21.138 291 2HA GLY 4 1HA GLY 4 -7.863 22.783 22.783 292 H GLY 5 H GLY 5 -6.560 19.489 19.489 293 1HA GLY 5 2HA GLY 5 -5.455 18.664 18.664 294 2HA GLY 5 1HA GLY 5 -4.493 20.134 20.134 295 H MET 6 H MET 6 -3.680 20.362 20.362 296 HA MET 6 HA MET 6 -1.748 18.301 18.301 297 1HB MET 6 2HB MET 6 -2.564 20.705 20.705 298 2HB MET 6 1HB MET 6 -1.458 19.518 19.518 299 1HG MET 6 2HG MET 6 0.070 20.912 20.912 300 2HG MET 6 1HG MET 6 -0.250 19.782 19.782 301 1HE MET 6 2HE MET 6 0.929 22.467 22.467 302 2HE MET 6 1HE MET 6 0.438 23.366 23.366 303 3HE MET 6 3HE MET 6 -0.162 23.839 23.839 304 H ARG 7 H ARG 7 -4.685 19.182 19.182 305 HA ARG 7 HA ARG 7 -4.469 17.127 17.127 306 1HB ARG 7 2HB ARG 7 -6.011 19.282 19.282 307 2HB ARG 7 1HB ARG 7 -7.149 18.143 18.143 308 1HG ARG 7 2HG ARG 7 -6.904 16.651 16.651 309 2HG ARG 7 1HG ARG 7 -5.746 17.768 17.768 310 1HD ARG 7 2HD ARG 7 -7.589 19.543 19.543 311 2HD ARG 7 1HD ARG 7 -8.690 18.208 18.208 312 HE ARG 7 HE ARG 7 -7.132 17.773 17.773 313 1HH1 ARG 7 1HH1 ARG 7 -9.929 19.450 19.450 314 2HH1 ARG 7 2HH1 ARG 7 -10.723 19.524 19.524 315 1HH2 ARG 7 1HH2 ARG 7 -8.202 17.892 17.892 316 2HH2 ARG 7 2HH2 ARG 7 -9.755 18.651 18.651 317 H ARG 8 H ARG 8 -5.849 17.285 17.285 318 HA ARG 8 HA ARG 8 -7.409 14.936 14.936 319 1HB ARG 8 2HB ARG 8 -6.183 16.603 16.603 320 2HB ARG 8 1HB ARG 8 -6.722 14.979 14.979 321 1HG ARG 8 2HG ARG 8 -8.590 16.614 16.614 322 2HG ARG 8 1HG ARG 8 -8.378 17.101 17.101 323 1HD ARG 8 2HD ARG 8 -9.236 15.109 15.109 324 2HD ARG 8 1HD ARG 8 -8.811 14.203 14.203 325 HE ARG 8 HE ARG 8 -10.830 16.215 16.215 326 1HH1 ARG 8 1HH1 ARG 8 -10.239 12.932 12.932 327 2HH1 ARG 8 2HH1 ARG 8 -11.833 12.394 12.394 328 1HH2 ARG 8 1HH2 ARG 8 -12.899 15.473 15.473 329 2HH2 ARG 8 2HH2 ARG 8 -13.328 13.820 13.820 330 H LYS 9 H LYS 9 -4.007 15.496 15.496 331 HA LYS 9 HA LYS 9 -3.403 12.858 12.858 332 1HB LYS 9 2HB LYS 9 -1.661 15.037 15.037 333 2HB LYS 9 1HB LYS 9 -1.029 13.505 13.505 334 1HG LYS 9 2HG LYS 9 -2.295 14.032 14.032 335 2HG LYS 9 1HG LYS 9 -2.463 15.670 15.670 336 1HD LYS 9 2HD LYS 9 -0.025 15.867 15.867 337 2HD LYS 9 1HD LYS 9 0.169 14.209 14.209 338 1HE LYS 9 2HE LYS 9 -0.718 14.774 14.774 339 2HE LYS 9 1HE LYS 9 -1.216 16.370 16.370 340 1HZ LYS 9 3HZ LYS 9 1.593 15.413 15.413 341 2HZ LYS 9 2HZ LYS 9 0.866 16.412 16.412 342 3HZ LYS 9 1HZ LYS 9 1.075 16.972 16.972 343 H ASN 10 H ASN 10 -2.989 14.490 14.490 344 HA ASN 10 HA ASN 10 -1.927 12.286 12.286 345 1HB ASN 10 2HB ASN 10 -3.426 14.744 14.744 346 2HB ASN 10 1HB ASN 10 -2.923 13.511 13.511 347 1HD2 ASN 10 2HD2 ASN 10 -0.237 16.204 16.204 348 2HD2 ASN 10 1HD2 ASN 10 -1.920 16.405 16.405 349 H ASP 11 H ASP 11 -5.260 13.377 13.377 350 HA ASP 11 HA ASP 11 -6.520 11.506 11.506 351 1HB ASP 11 2HB ASP 11 -7.453 13.600 13.600 352 2HB ASP 11 1HB ASP 11 -7.879 12.347 12.347 353 H THR 12 H THR 12 -5.858 11.417 11.417 354 HA THR 12 HA THR 12 -6.954 8.852 8.852 355 HB THR 12 HB THR 12 -4.647 10.054 10.054 356 HG1 THR 12 HG1 THR 12 -7.425 10.592 10.592 357 1HG2 THR 12 1HG2 THR 12 -5.807 7.656 7.656 358 2HG2 THR 12 3HG2 THR 12 -6.953 8.633 8.633 359 3HG2 THR 12 2HG2 THR 12 -5.248 8.617 8.617 360 H HIS 13 H HIS 13 -3.822 9.943 9.943 361 HA HIS 13 HA HIS 13 -2.356 7.566 7.566 362 1HB HIS 13 2HB HIS 13 -2.092 9.968 9.968 363 2HB HIS 13 1HB HIS 13 -1.144 8.540 8.540 364 HD1 HIS 13 HD1 HIS 13 0.120 7.465 7.465 365 HD2 HIS 13 HD2 HIS 13 -0.772 11.538 11.538 366 HE1 HIS 13 HE1 HIS 13 1.601 8.535 8.535 367 H GLN 14 H GLN 14 -4.196 8.758 8.758 368 HA GLN 14 HA GLN 14 -3.718 6.597 6.597 369 1HB GLN 14 2HB GLN 14 -6.046 8.511 8.511 370 2HB GLN 14 1HB GLN 14 -5.908 7.306 7.306 371 1HG GLN 14 2HG GLN 14 -3.567 9.094 9.094 372 2HG GLN 14 1HG GLN 14 -4.942 9.747 9.747 373 1HE2 GLN 14 2HE2 GLN 14 -2.511 6.998 6.998 374 2HE2 GLN 14 1HE2 GLN 14 -2.312 7.393 7.393 375 H GLN 15 H GLN 15 -5.982 7.002 7.002 376 HA GLN 15 HA GLN 15 -7.622 4.741 4.741 377 1HB GLN 15 2HB GLN 15 -8.038 6.788 6.788 378 2HB GLN 15 1HB GLN 15 -7.314 5.698 5.698 379 1HG GLN 15 2HG GLN 15 -9.027 4.134 4.134 380 2HG GLN 15 1HG GLN 15 -9.464 4.658 4.658 381 1HE2 GLN 15 2HE2 GLN 15 -12.000 6.742 6.742 382 2HE2 GLN 15 1HE2 GLN 15 -11.416 5.756 5.756 383 H ASP 16 H ASP 16 -4.821 5.282 5.282 384 HA ASP 16 HA ASP 16 -4.779 2.753 2.753 385 1HB ASP 16 2HB ASP 16 -3.343 4.963 4.963 386 2HB ASP 16 1HB ASP 16 -2.199 4.100 4.100 387 H ILE 17 H ILE 17 -3.182 3.938 3.938 388 HA ILE 17 HA ILE 17 -1.756 1.605 1.605 389 HB ILE 17 HB ILE 17 -2.763 3.960 3.960 390 1HG1 ILE 17 2HG1 ILE 17 -0.138 3.771 3.771 391 2HG1 ILE 17 1HG1 ILE 17 -0.185 2.849 2.849 392 1HG2 ILE 17 3HG2 ILE 17 -1.818 1.351 1.351 393 2HG2 ILE 17 2HG2 ILE 17 -1.319 2.853 2.853 394 3HG2 ILE 17 1HG2 ILE 17 -3.032 2.468 2.468 395 1HD1 ILE 17 3HD1 ILE 17 -1.439 5.588 5.588 396 2HD1 ILE 17 2HD1 ILE 17 0.203 5.337 5.337 397 3HD1 ILE 17 1HD1 ILE 17 -1.170 4.689 4.689 398 H ASP 18 H ASP 18 -4.602 2.707 2.707 399 HA ASP 18 HA ASP 18 -5.233 0.408 0.408 400 1HB ASP 18 2HB ASP 18 -6.822 2.738 2.738 401 2HB ASP 18 1HB ASP 18 -7.731 1.320 1.320 402 H ASP 19 H ASP 19 -5.841 1.122 1.122 403 HA ASP 19 HA ASP 19 -7.657 -1.089 -1.089 404 1HB ASP 19 2HB ASP 19 -7.661 0.990 0.990 405 2HB ASP 19 1HB ASP 19 -6.120 0.466 0.466 406 H LEU 20 H LEU 20 -4.219 -0.454 -0.454 407 HA LEU 20 HA LEU 20 -3.593 -2.829 -2.829 408 1HB LEU 20 2HB LEU 20 -1.966 -0.920 -0.920 409 2HB LEU 20 1HB LEU 20 -1.249 -2.381 -2.381 410 HG LEU 20 HG LEU 20 -2.818 -0.464 -0.464 411 1HD1 LEU 20 1HD1 LEU 20 0.017 -0.278 -0.278 412 2HD1 LEU 20 3HD1 LEU 20 -0.380 0.275 0.275 413 3HD1 LEU 20 2HD1 LEU 20 -1.166 1.009 1.009 414 1HD2 LEU 20 1HD2 LEU 20 -0.832 -2.695 -2.695 415 2HD2 LEU 20 3HD2 LEU 20 -2.439 -2.507 -2.507 416 3HD2 LEU 20 2HD2 LEU 20 -1.112 -1.488 -1.488 417 H LYS 21 H LYS 21 -3.539 -1.998 -1.998 418 HA LYS 21 HA LYS 21 -2.487 -4.440 -4.440 419 1HB LYS 21 2HB LYS 21 -4.162 -2.281 -2.281 420 2HB LYS 21 1HB LYS 21 -3.781 -3.757 -3.757 421 1HG LYS 21 2HG LYS 21 -1.324 -3.283 -3.283 422 2HG LYS 21 1HG LYS 21 -1.902 -1.644 -1.644 423 1HD LYS 21 2HD LYS 21 -2.576 -1.355 -1.355 424 2HD LYS 21 1HD LYS 21 -2.359 -3.069 -3.069 425 1HE LYS 21 2HE LYS 21 -0.044 -1.407 -1.407 426 2HE LYS 21 1HE LYS 21 -0.490 -1.409 -1.409 427 1HZ LYS 21 3HZ LYS 21 0.056 -3.856 -3.856 428 2HZ LYS 21 2HZ LYS 21 1.192 -3.096 -3.096 429 3HZ LYS 21 1HZ LYS 21 -0.220 -3.770 -3.770 430 H ARG 22 H ARG 22 -5.853 -3.328 -3.328 431 HA ARG 22 HA ARG 22 -7.072 -5.691 -5.691 432 1HB ARG 22 2HB ARG 22 -8.110 -3.346 -3.346 433 2HB ARG 22 1HB ARG 22 -8.353 -3.999 -3.999 434 1HG ARG 22 2HG ARG 22 -9.656 -5.843 -5.843 435 2HG ARG 22 1HG ARG 22 -9.271 -5.398 -5.398 436 1HD ARG 22 2HD ARG 22 -11.436 -4.516 -4.516 437 2HD ARG 22 1HD ARG 22 -10.365 -3.132 -3.132 438 HE ARG 22 HE ARG 22 -10.676 -4.202 -4.202 439 1HH1 ARG 22 1HH1 ARG 22 -12.765 -2.881 -2.881 440 2HH1 ARG 22 2HH1 ARG 22 -13.932 -2.297 -2.297 441 1HH2 ARG 22 1HH2 ARG 22 -12.224 -3.422 -3.422 442 2HH2 ARG 22 2HH2 ARG 22 -13.631 -2.601 -2.601 443 H GLN 23 H GLN 23 -5.908 -4.734 -4.734 444 HA GLN 23 HA GLN 23 -7.070 -6.977 -6.977 445 1HB GLN 23 2HB GLN 23 -6.451 -4.789 -4.789 446 2HB GLN 23 1HB GLN 23 -4.760 -5.256 -5.256 447 1HG GLN 23 2HG GLN 23 -5.483 -5.908 -5.908 448 2HG GLN 23 1HG GLN 23 -5.281 -7.373 -7.373 449 1HE2 GLN 23 2HE2 GLN 23 -8.616 -8.344 -8.344 450 2HE2 GLN 23 1HE2 GLN 23 -7.019 -8.788 -8.788 451 H ASN 24 H ASN 24 -3.761 -6.111 -6.111 452 HA ASN 24 HA ASN 24 -2.539 -8.518 -8.518 453 1HB ASN 24 2HB ASN 24 -1.714 -6.650 -6.650 454 2HB ASN 24 1HB ASN 24 -0.689 -7.873 -7.873 455 1HD2 ASN 24 2HD2 ASN 24 0.328 -5.089 -5.089 456 2HD2 ASN 24 1HD2 ASN 24 0.739 -6.001 -6.001 457 H ALA 25 H ALA 25 -4.184 -7.583 -7.583 458 HA ALA 25 HA ALA 25 -3.401 -9.856 -9.856 459 1HB ALA 25 1HB ALA 25 -4.247 -7.788 -7.788 460 2HB ALA 25 3HB ALA 25 -5.827 -8.070 -8.070 461 3HB ALA 25 2HB ALA 25 -5.203 -9.190 -9.190 462 H LEU 26 H LEU 26 -6.279 -9.066 -9.066 463 HA LEU 26 HA LEU 26 -7.648 -11.509 -11.509 464 1HB LEU 26 2HB LEU 26 -8.554 -9.252 -9.252 465 2HB LEU 26 1HB LEU 26 -8.088 -9.949 -9.949 466 HG LEU 26 HG LEU 26 -9.662 -11.634 -11.634 467 1HD1 LEU 26 2HD1 LEU 26 -10.696 -9.303 -9.303 468 2HD1 LEU 26 1HD1 LEU 26 -11.728 -10.683 -10.683 469 3HD1 LEU 26 3HD1 LEU 26 -11.042 -9.718 -9.718 470 1HD2 LEU 26 2HD2 LEU 26 -9.067 -11.466 -11.466 471 2HD2 LEU 26 1HD2 LEU 26 -9.211 -12.885 -12.885 472 3HD2 LEU 26 3HD2 LEU 26 -10.661 -12.071 -12.071 473 H LEU 27 H LEU 27 -5.335 -10.476 -10.476 474 HA LEU 27 HA LEU 27 -5.660 -12.593 -12.593 475 1HB LEU 27 2HB LEU 27 -3.362 -10.764 -10.764 476 2HB LEU 27 1HB LEU 27 -3.174 -12.067 -12.067 477 HG LEU 27 HG LEU 27 -5.477 -10.129 -10.129 478 1HD1 LEU 27 3HD1 LEU 27 -2.706 -9.829 -9.829 479 2HD1 LEU 27 2HD1 LEU 27 -4.100 -8.831 -8.831 480 3HD1 LEU 27 1HD1 LEU 27 -3.425 -8.779 -8.779 481 1HD2 LEU 27 1HD2 LEU 27 -3.999 -11.906 -11.906 482 2HD2 LEU 27 3HD2 LEU 27 -5.629 -12.159 -12.159 483 3HD2 LEU 27 2HD2 LEU 27 -5.295 -10.793 -10.793 484 H GLU 28 H GLU 28 -3.308 -12.190 -12.190 485 HA GLU 28 HA GLU 28 -2.048 -14.683 -14.683 486 1HB GLU 28 2HB GLU 28 -1.249 -12.791 -12.791 487 2HB GLU 28 1HB GLU 28 -2.554 -13.139 -13.139 488 1HG GLU 28 2HG GLU 28 -1.549 -15.036 -15.036 489 2HG GLU 28 1HG GLU 28 -0.865 -15.452 -15.452 490 H GLN 29 H GLN 29 -4.891 -13.719 -13.719 491 HA GLN 29 HA GLN 29 -5.352 -16.089 -16.089 492 1HB GLN 29 2HB GLN 29 -6.617 -13.748 -13.748 493 2HB GLN 29 1HB GLN 29 -7.706 -14.627 -14.627 494 1HG GLN 29 2HG GLN 29 -8.590 -15.028 -15.028 495 2HG GLN 29 1HG GLN 29 -7.664 -16.487 -16.487 496 1HE2 GLN 29 2HE2 GLN 29 -6.089 -13.817 -13.817 497 2HE2 GLN 29 1HE2 GLN 29 -7.118 -13.239 -13.239 498 H GLN 30 H GLN 30 -6.020 -15.260 -15.260 499 HA GLN 30 HA GLN 30 -7.596 -17.659 -17.659 500 1HB GLN 30 2HB GLN 30 -7.787 -15.335 -15.335 501 2HB GLN 30 1HB GLN 30 -6.464 -15.952 -15.952 502 1HG GLN 30 2HG GLN 30 -7.771 -17.899 -17.899 503 2HG GLN 30 1HG GLN 30 -9.066 -17.434 -17.434 504 1HE2 GLN 30 2HE2 GLN 30 -8.730 -15.582 -15.582 505 2HE2 GLN 30 1HE2 GLN 30 -7.513 -16.633 -16.633 506 H VAL 31 H VAL 31 -4.327 -16.487 -16.487 507 HA VAL 31 HA VAL 31 -3.408 -18.525 -18.525 508 HB VAL 31 HB VAL 31 -1.820 -16.970 -16.970 509 1HG1 VAL 31 3HG1 VAL 31 -1.130 -18.763 -18.763 510 2HG1 VAL 31 2HG1 VAL 31 -0.107 -17.354 -17.354 511 3HG1 VAL 31 1HG1 VAL 31 -0.316 -18.562 -18.562 512 1HG2 VAL 31 1HG2 VAL 31 -3.304 -15.928 -15.928 513 2HG2 VAL 31 3HG2 VAL 31 -1.902 -15.153 -15.153 514 3HG2 VAL 31 2HG2 VAL 31 -1.710 -16.128 -16.128 515 H ARG 32 H ARG 32 -3.710 -18.300 -18.300 516 HA ARG 32 HA ARG 32 -2.205 -20.621 -20.621 517 1HB ARG 32 2HB ARG 32 -4.174 -18.888 -18.888 518 2HB ARG 32 1HB ARG 32 -3.906 -20.503 -20.503 519 1HG ARG 32 2HG ARG 32 -2.304 -19.118 -19.118 520 2HG ARG 32 1HG ARG 32 -1.400 -19.983 -19.983 521 1HD ARG 32 2HD ARG 32 -1.649 -18.039 -18.039 522 2HD ARG 32 1HD ARG 32 -2.511 -17.174 -17.174 523 HE ARG 32 HE ARG 32 -0.468 -16.708 -16.708 524 1HH1 ARG 32 1HH1 ARG 32 -0.101 -19.411 -19.411 525 2HH1 ARG 32 2HH1 ARG 32 1.617 -19.477 -19.477 526 1HH2 ARG 32 1HH2 ARG 32 1.773 -16.829 -16.829 527 2HH2 ARG 32 2HH2 ARG 32 2.671 -18.028 -18.028 528 H ALA 33 H ALA 33 -5.535 -20.075 -20.075 529 HA ALA 33 HA ALA 33 -6.477 -22.699 -22.699 530 1HB ALA 33 1HB ALA 33 -7.834 -20.506 -20.506 531 2HB ALA 33 3HB ALA 33 -7.741 -21.008 -21.008 532 3HB ALA 33 2HB ALA 33 -8.509 -22.057 -22.057 533 H LEU 34 H LEU 34 -5.777 -21.124 -21.124 534 HA LEU 34 HA LEU 34 -5.992 -23.512 -23.512 535 1HB LEU 34 2HB LEU 34 -4.807 -20.794 -20.794 536 2HB LEU 34 1HB LEU 34 -4.596 -22.101 -22.101 537 HG LEU 34 HG LEU 34 -6.569 -20.717 -20.717 538 1HD1 LEU 34 1HD1 LEU 34 -6.424 -23.354 -23.354 539 2HD1 LEU 34 3HD1 LEU 34 -7.722 -23.292 -23.292 540 3HD1 LEU 34 2HD1 LEU 34 -7.925 -22.507 -22.507 541 1HD2 LEU 34 3HD2 LEU 34 -7.062 -20.101 -20.101 542 2HD2 LEU 34 2HD2 LEU 34 -8.481 -20.598 -20.598 543 3HD2 LEU 34 1HD2 LEU 34 -7.733 -21.718 -21.718 544 1HN NH2 35 1HT LEU 34 -4.628 -25.154 -25.154 545 2HN NH2 35 2HT LEU 34 -2.935 -25.051 -25.051 Start of MODEL 23 1 1H ACE 2 1HA ACE 2 -3.123 26.046 26.046 2 2H ACE 2 2HA ACE 2 -2.139 27.467 27.467 3 3H ACE 2 3HA ACE 2 -2.509 26.311 26.311 4 H CYS 3 H CYS 3 -2.126 23.990 23.990 5 HA CYS 3 HA CYS 3 -0.462 22.513 22.513 6 1HB CYS 3 2HB CYS 3 0.604 25.132 25.132 7 2HB CYS 3 1HB CYS 3 1.685 23.739 23.739 8 H GLY 4 H GLY 4 -0.198 21.905 21.905 9 1HA GLY 4 2HA GLY 4 2.321 22.910 22.910 10 2HA GLY 4 1HA GLY 4 0.908 22.519 22.519 11 H GLY 5 H GLY 5 3.742 21.328 21.328 12 1HA GLY 5 2HA GLY 5 4.785 19.276 19.276 13 2HA GLY 5 1HA GLY 5 3.639 18.843 18.843 14 H VAL 6 H VAL 6 2.682 19.844 19.844 15 HA VAL 6 HA VAL 6 1.258 17.331 17.331 16 HB VAL 6 HB VAL 6 1.448 19.689 19.689 17 1HG1 VAL 6 3HG1 VAL 6 0.596 17.312 17.312 18 2HG1 VAL 6 2HG1 VAL 6 -0.828 17.737 17.737 19 3HG1 VAL 6 1HG1 VAL 6 -0.362 18.730 18.730 20 1HG2 VAL 6 1HG2 VAL 6 -0.352 19.114 19.114 21 2HG2 VAL 6 3HG2 VAL 6 0.533 20.596 20.596 22 3HG2 VAL 6 2HG2 VAL 6 -0.881 20.152 20.152 23 H GLN 7 H GLN 7 3.879 19.144 19.144 24 HA GLN 7 HA GLN 7 4.349 17.367 17.367 25 1HB GLN 7 2HB GLN 7 6.648 18.381 18.381 26 2HB GLN 7 1HB GLN 7 5.341 19.564 19.564 27 1HG GLN 7 2HG GLN 7 5.635 20.072 20.072 28 2HG GLN 7 1HG GLN 7 6.676 18.670 18.670 29 1HE2 GLN 7 2HE2 GLN 7 8.236 22.093 22.093 30 2HE2 GLN 7 1HE2 GLN 7 6.558 21.934 21.934 31 H ALA 8 H ALA 8 5.319 17.310 17.310 32 HA ALA 8 HA ALA 8 7.287 15.223 15.223 33 1HB ALA 8 3HB ALA 8 7.025 17.035 17.035 34 2HB ALA 8 2HB ALA 8 6.028 15.777 15.777 35 3HB ALA 8 1HB ALA 8 7.715 15.448 15.448 36 H GLU 9 H GLU 9 3.938 15.447 15.447 37 HA GLU 9 HA GLU 9 3.659 12.737 12.737 38 1HB GLU 9 2HB GLU 9 1.741 14.931 14.931 39 2HB GLU 9 1HB GLU 9 1.146 13.280 13.280 40 1HG GLU 9 2HG GLU 9 2.917 14.531 14.531 41 2HG GLU 9 1HG GLU 9 1.176 14.808 14.808 42 H GLU 10 H GLU 10 3.353 14.397 14.397 43 HA GLU 10 HA GLU 10 2.097 12.236 12.236 44 1HB GLU 10 2HB GLU 10 2.365 14.814 14.814 45 2HB GLU 10 1HB GLU 10 3.793 14.212 14.212 46 1HG GLU 10 2HG GLU 10 2.373 12.535 12.535 47 2HG GLU 10 1HG GLU 10 0.953 13.211 13.211 48 H GLN 11 H GLN 11 5.417 13.242 13.242 49 HA GLN 11 HA GLN 11 6.667 11.517 11.517 50 1HB GLN 11 2HB GLN 11 7.624 12.851 12.851 51 2HB GLN 11 1HB GLN 11 8.669 11.786 11.786 52 1HG GLN 11 2HG GLN 11 8.538 13.185 13.185 53 2HG GLN 11 1HG GLN 11 7.191 14.105 14.105 54 1HE2 GLN 11 2HE2 GLN 11 10.592 15.815 15.815 55 2HE2 GLN 11 1HE2 GLN 11 9.974 15.020 15.020 56 H LYS 12 H LYS 12 5.782 11.136 11.136 57 HA LYS 12 HA LYS 12 6.938 8.519 8.519 58 1HB LYS 12 2HB LYS 12 6.373 10.206 10.206 59 2HB LYS 12 1HB LYS 12 4.731 9.572 9.572 60 1HG LYS 12 2HG LYS 12 5.348 7.449 7.449 61 2HG LYS 12 1HG LYS 12 7.022 7.646 7.646 62 1HD LYS 12 2HD LYS 12 5.991 9.464 9.464 63 2HD LYS 12 1HD LYS 12 6.363 7.795 7.795 64 1HE LYS 12 2HE LYS 12 8.335 9.430 9.430 65 2HE LYS 12 1HE LYS 12 8.261 9.574 9.574 66 1HZ LYS 12 3HZ LYS 12 8.520 7.143 7.143 67 2HZ LYS 12 2HZ LYS 12 8.725 7.089 7.089 68 3HZ LYS 12 1HZ LYS 12 9.854 7.906 7.906 69 H LEU 13 H LEU 13 3.798 9.810 9.810 70 HA LEU 13 HA LEU 13 2.277 7.443 7.443 71 1HB LEU 13 2HB LEU 13 1.977 10.010 10.010 72 2HB LEU 13 1HB LEU 13 0.946 8.653 8.653 73 HG LEU 13 HG LEU 13 1.248 9.383 9.383 74 1HD1 LEU 13 3HD1 LEU 13 0.544 11.350 11.350 75 2HD1 LEU 13 2HD1 LEU 13 -1.015 10.531 10.531 76 3HD1 LEU 13 1HD1 LEU 13 -0.249 11.137 11.137 77 1HD2 LEU 13 2HD2 LEU 13 0.004 7.323 7.323 78 2HD2 LEU 13 1HD2 LEU 13 -0.629 8.071 8.071 79 3HD2 LEU 13 3HD2 LEU 13 -1.293 8.515 8.515 80 H ILE 14 H ILE 14 4.036 8.844 8.844 81 HA ILE 14 HA ILE 14 3.349 6.875 6.875 82 HB ILE 14 HB ILE 14 5.892 8.518 8.518 83 1HG1 ILE 14 2HG1 ILE 14 3.548 9.233 9.233 84 2HG1 ILE 14 1HG1 ILE 14 3.443 9.593 9.593 85 1HG2 ILE 14 2HG2 ILE 14 4.512 6.965 6.965 86 2HG2 ILE 14 1HG2 ILE 14 5.679 8.241 8.241 87 3HG2 ILE 14 3HG2 ILE 14 6.178 6.809 6.809 88 1HD1 ILE 14 3HD1 ILE 14 5.622 10.790 10.790 89 2HD1 ILE 14 2HD1 ILE 14 5.638 10.498 10.498 90 3HD1 ILE 14 1HD1 ILE 14 4.388 11.517 11.517 91 H SER 15 H SER 15 6.287 7.216 7.216 92 HA SER 15 HA SER 15 7.570 4.871 4.871 93 1HB SER 15 2HB SER 15 7.664 6.363 6.363 94 2HB SER 15 1HB SER 15 8.699 4.982 4.982 95 HG SER 15 HG SER 15 9.862 6.213 6.213 96 H GLU 16 H GLU 16 4.973 5.366 5.366 97 HA GLU 16 HA GLU 16 5.132 2.813 2.813 98 1HB GLU 16 2HB GLU 16 3.100 5.001 5.001 99 2HB GLU 16 1HB GLU 16 2.590 3.410 3.410 100 1HG GLU 16 2HG GLU 16 4.766 3.580 3.580 101 2HG GLU 16 1HG GLU 16 4.572 5.311 5.311 102 H GLU 17 H GLU 17 2.845 4.105 4.105 103 HA GLU 17 HA GLU 17 1.585 1.646 1.646 104 1HB GLU 17 2HB GLU 17 0.813 2.743 2.743 105 2HB GLU 17 1HB GLU 17 0.571 3.761 3.761 106 1HG GLU 17 2HG GLU 17 2.588 5.033 5.033 107 2HG GLU 17 1HG GLU 17 2.949 3.965 3.965 108 H ASP 18 H ASP 18 4.506 3.132 3.132 109 HA ASP 18 HA ASP 18 4.900 1.543 1.543 110 1HB ASP 18 2HB ASP 18 6.205 3.611 3.611 111 2HB ASP 18 1HB ASP 18 7.072 2.641 2.641 112 H LEU 19 H LEU 19 5.620 1.000 1.000 113 HA LEU 19 HA LEU 19 7.185 -1.369 -1.369 114 1HB LEU 19 2HB LEU 19 5.973 -0.003 -0.003 115 2HB LEU 19 1HB LEU 19 6.484 -1.684 -1.684 116 HG LEU 19 HG LEU 19 8.300 0.421 0.421 117 1HD1 LEU 19 3HD1 LEU 19 7.616 -0.149 -0.149 118 2HD1 LEU 19 2HD1 LEU 19 9.318 0.109 0.109 119 3HD1 LEU 19 1HD1 LEU 19 8.130 1.362 1.362 120 1HD2 LEU 19 2HD2 LEU 19 8.605 -2.367 -2.367 121 2HD2 LEU 19 1HD2 LEU 19 9.082 -1.770 -1.770 122 3HD2 LEU 19 3HD2 LEU 19 9.988 -1.283 -1.283 123 H LEU 20 H LEU 20 3.779 -0.671 -0.671 124 HA LEU 20 HA LEU 20 3.048 -3.426 -3.426 125 1HB LEU 20 2HB LEU 20 1.538 -0.867 -0.867 126 2HB LEU 20 1HB LEU 20 0.699 -2.413 -2.413 127 HG LEU 20 HG LEU 20 2.518 -1.968 -1.968 128 1HD1 LEU 20 3HD1 LEU 20 1.120 0.114 0.114 129 2HD1 LEU 20 2HD1 LEU 20 -0.319 -0.900 -0.900 130 3HD1 LEU 20 1HD1 LEU 20 0.797 -0.796 -0.796 131 1HD2 LEU 20 3HD2 LEU 20 1.336 -4.131 -4.131 132 2HD2 LEU 20 2HD2 LEU 20 0.875 -3.402 -3.402 133 3HD2 LEU 20 1HD2 LEU 20 -0.203 -3.283 -3.283 134 H ARG 21 H ARG 21 2.794 -1.138 -1.138 135 HA ARG 21 HA ARG 21 1.446 -2.842 -2.842 136 1HB ARG 21 2HB ARG 21 2.326 -1.392 -1.392 137 2HB ARG 21 1HB ARG 21 1.698 -0.448 -0.448 138 1HG ARG 21 2HG ARG 21 3.989 -0.182 -0.182 139 2HG ARG 21 1HG ARG 21 4.614 -1.116 -1.116 140 1HD ARG 21 2HD ARG 21 3.162 0.706 0.706 141 2HD ARG 21 1HD ARG 21 3.560 1.666 1.666 142 HE ARG 21 HE ARG 21 5.925 0.445 0.445 143 1HH1 ARG 21 1HH1 ARG 21 3.596 2.802 2.802 144 2HH1 ARG 21 2HH1 ARG 21 4.756 3.658 3.658 145 1HH2 ARG 21 1HH2 ARG 21 7.405 1.591 1.591 146 2HH2 ARG 21 2HH2 ARG 21 6.894 2.980 2.980 147 H LYS 22 H LYS 22 4.825 -2.620 -2.620 148 HA LYS 22 HA LYS 22 5.751 -4.328 -4.328 149 1HB LYS 22 2HB LYS 22 6.981 -2.617 -2.617 150 2HB LYS 22 1HB LYS 22 7.467 -4.220 -4.220 151 1HG LYS 22 2HG LYS 22 7.680 -3.314 -3.314 152 2HG LYS 22 1HG LYS 22 9.004 -3.185 -3.185 153 1HD LYS 22 2HD LYS 22 9.072 -5.570 -5.570 154 2HD LYS 22 1HD LYS 22 7.579 -5.787 -5.787 155 1HE LYS 22 2HE LYS 22 9.456 -6.352 -6.352 156 2HE LYS 22 1HE LYS 22 8.733 -4.850 -4.850 157 1HZ LYS 22 2HZ LYS 22 10.427 -3.627 -3.627 158 2HZ LYS 22 1HZ LYS 22 11.148 -5.094 -5.094 159 3HZ LYS 22 3HZ LYS 22 11.117 -4.645 -4.645 160 H ARG 23 H ARG 23 4.720 -4.679 -4.679 161 HA ARG 23 HA ARG 23 5.579 -7.316 -7.316 162 1HB ARG 23 2HB ARG 23 4.370 -5.480 -5.480 163 2HB ARG 23 1HB ARG 23 2.963 -6.461 -6.461 164 1HG ARG 23 2HG ARG 23 5.478 -7.844 -7.844 165 2HG ARG 23 1HG ARG 23 4.464 -7.080 -7.080 166 1HD ARG 23 2HD ARG 23 2.551 -8.392 -8.392 167 2HD ARG 23 1HD ARG 23 3.411 -9.028 -9.028 168 HE ARG 23 HE ARG 23 3.592 -9.991 -9.991 169 1HH1 ARG 23 1HH1 ARG 23 5.359 -9.620 -9.620 170 2HH1 ARG 23 2HH1 ARG 23 6.419 -10.946 -10.946 171 1HH2 ARG 23 1HH2 ARG 23 4.994 -11.714 -11.714 172 2HH2 ARG 23 2HH2 ARG 23 6.216 -12.123 -12.123 173 H ARG 24 H ARG 24 2.376 -6.136 -6.136 174 HA ARG 24 HA ARG 24 1.258 -8.679 -8.679 175 1HB ARG 24 2HB ARG 24 -0.390 -7.531 -7.531 176 2HB ARG 24 1HB ARG 24 -0.153 -6.718 -6.718 177 1HG ARG 24 2HG ARG 24 1.588 -5.269 -5.269 178 2HG ARG 24 1HG ARG 24 0.854 -5.899 -5.899 179 1HD ARG 24 2HD ARG 24 -0.126 -3.715 -3.715 180 2HD ARG 24 1HD ARG 24 -1.311 -5.001 -5.001 181 HE ARG 24 HE ARG 24 -0.265 -3.808 -3.808 182 1HH1 ARG 24 1HH1 ARG 24 -2.364 -6.180 -6.180 183 2HH1 ARG 24 2HH1 ARG 24 -3.333 -6.372 -6.372 184 1HH2 ARG 24 1HH2 ARG 24 -1.539 -4.123 -4.123 185 2HH2 ARG 24 2HH2 ARG 24 -2.871 -5.227 -5.227 186 H GLU 25 H GLU 25 3.440 -6.756 -6.756 187 HA GLU 25 HA GLU 25 3.040 -7.943 -7.943 188 1HB GLU 25 2HB GLU 25 4.653 -5.966 -5.966 189 2HB GLU 25 1HB GLU 25 5.826 -7.279 -7.279 190 1HG GLU 25 2HG GLU 25 3.945 -6.619 -6.619 191 2HG GLU 25 1HG GLU 25 5.549 -5.901 -5.901 192 H GLN 26 H GLN 26 4.839 -8.934 -8.934 193 HA GLN 26 HA GLN 26 5.985 -11.260 -11.260 194 1HB GLN 26 2HB GLN 26 7.003 -9.824 -9.824 195 2HB GLN 26 1HB GLN 26 6.019 -10.892 -10.892 196 1HG GLN 26 2HG GLN 26 7.065 -12.852 -12.852 197 2HG GLN 26 1HG GLN 26 8.149 -11.722 -11.722 198 1HE2 GLN 26 2HE2 GLN 26 9.878 -10.880 -10.880 199 2HE2 GLN 26 1HE2 GLN 26 9.298 -10.141 -10.141 200 H LEU 27 H LEU 27 3.402 -10.446 -10.446 201 HA LEU 27 HA LEU 27 2.691 -13.053 -13.053 202 1HB LEU 27 2HB LEU 27 0.922 -10.618 -10.618 203 2HB LEU 27 1HB LEU 27 0.469 -12.083 -12.083 204 HG LEU 27 HG LEU 27 2.925 -10.473 -10.473 205 1HD1 LEU 27 2HD1 LEU 27 0.057 -9.990 -9.990 206 2HD1 LEU 27 1HD1 LEU 27 1.148 -9.927 -9.927 207 3HD1 LEU 27 3HD1 LEU 27 1.414 -8.863 -8.863 208 1HD2 LEU 27 1HD2 LEU 27 1.397 -12.789 -12.789 209 2HD2 LEU 27 3HD2 LEU 27 3.141 -12.533 -12.533 210 3HD2 LEU 27 2HD2 LEU 27 2.183 -11.681 -11.681 211 H LYS 28 H LYS 28 1.722 -11.078 -11.078 212 HA LYS 28 HA LYS 28 -0.173 -12.981 -12.981 213 1HB LYS 28 2HB LYS 28 1.075 -10.457 -10.457 214 2HB LYS 28 1HB LYS 28 0.236 -11.525 -11.525 215 1HG LYS 28 2HG LYS 28 -1.063 -10.723 -10.723 216 2HG LYS 28 1HG LYS 28 -1.139 -9.659 -9.659 217 1HD LYS 28 2HD LYS 28 -2.338 -11.230 -11.230 218 2HD LYS 28 1HD LYS 28 -1.876 -12.571 -12.571 219 1HE LYS 28 2HE LYS 28 -4.219 -11.943 -11.943 220 2HE LYS 28 1HE LYS 28 -3.238 -11.598 -11.598 221 1HZ LYS 28 3HZ LYS 28 -3.646 -9.520 -9.520 222 2HZ LYS 28 2HZ LYS 28 -4.857 -9.816 -9.816 223 3HZ LYS 28 1HZ LYS 28 -3.301 -9.345 -9.345 224 H HIS 29 H HIS 29 3.246 -12.338 -12.338 225 HA HIS 29 HA HIS 29 3.715 -13.780 -13.780 226 1HB HIS 29 2HB HIS 29 5.367 -12.934 -12.934 227 2HB HIS 29 1HB HIS 29 6.018 -14.223 -14.223 228 HD1 HIS 29 HD1 HIS 29 5.016 -13.316 -13.316 229 HD2 HIS 29 HD2 HIS 29 6.738 -10.726 -10.726 230 HE1 HIS 29 HE1 HIS 29 5.892 -11.337 -11.337 231 H LYS 30 H LYS 30 3.116 -14.870 -14.870 232 HA LYS 30 HA LYS 30 3.906 -17.616 -17.616 233 1HB LYS 30 2HB LYS 30 4.261 -16.328 -16.328 234 2HB LYS 30 1HB LYS 30 2.616 -16.888 -16.888 235 1HG LYS 30 2HG LYS 30 3.224 -19.146 -19.146 236 2HG LYS 30 1HG LYS 30 4.681 -18.812 -18.812 237 1HD LYS 30 2HD LYS 30 5.540 -17.555 -17.555 238 2HD LYS 30 1HD LYS 30 4.205 -18.300 -18.300 239 1HE LYS 30 2HE LYS 30 5.097 -20.428 -20.428 240 2HE LYS 30 1HE LYS 30 5.946 -20.067 -20.067 241 1HZ LYS 30 2HZ LYS 30 6.701 -18.787 -18.787 242 2HZ LYS 30 1HZ LYS 30 7.333 -20.295 -20.295 243 3HZ LYS 30 3HZ LYS 30 7.617 -18.930 -18.930 244 H LEU 31 H LEU 31 1.035 -15.863 -15.863 245 HA LEU 31 HA LEU 31 -0.753 -18.042 -18.042 246 1HB LEU 31 2HB LEU 31 -1.022 -15.649 -15.649 247 2HB LEU 31 1HB LEU 31 -1.705 -15.247 -15.247 248 HG LEU 31 HG LEU 31 -2.614 -17.645 -17.645 249 1HD1 LEU 31 3HD1 LEU 31 -2.922 -15.302 -15.302 250 2HD1 LEU 31 2HD1 LEU 31 -4.120 -15.041 -15.041 251 3HD1 LEU 31 1HD1 LEU 31 -4.325 -16.365 -16.365 252 1HD2 LEU 31 1HD2 LEU 31 -3.524 -16.182 -16.182 253 2HD2 LEU 31 3HD2 LEU 31 -3.319 -17.916 -17.916 254 3HD2 LEU 31 2HD2 LEU 31 -4.694 -17.078 -17.078 255 H GLU 32 H GLU 32 -0.193 -15.350 -15.350 256 HA GLU 32 HA GLU 32 -1.979 -16.199 -16.199 257 1HB GLU 32 2HB GLU 32 -0.589 -13.976 -13.976 258 2HB GLU 32 1HB GLU 32 0.575 -14.835 -14.835 259 1HG GLU 32 2HG GLU 32 -0.809 -13.718 -13.718 260 2HG GLU 32 1HG GLU 32 -1.437 -15.366 -15.366 261 H GLN 33 H GLN 33 1.244 -17.273 -17.273 262 HA GLN 33 HA GLN 33 2.007 -18.468 -18.468 263 1HB GLN 33 2HB GLN 33 3.220 -18.221 -18.221 264 2HB GLN 33 1HB GLN 33 2.677 -19.892 -19.892 265 1HG GLN 33 2HG GLN 33 4.659 -20.292 -20.292 266 2HG GLN 33 1HG GLN 33 3.649 -19.987 -19.987 267 1HE2 GLN 33 2HE2 GLN 33 6.217 -17.020 -17.020 268 2HE2 GLN 33 1HE2 GLN 33 5.646 -18.139 -18.139 269 H LEU 34 H LEU 34 -0.164 -19.547 -19.547 270 HA LEU 34 HA LEU 34 -0.616 -22.071 -22.071 271 1HB LEU 34 2HB LEU 34 -0.782 -21.312 -21.312 272 2HB LEU 34 1HB LEU 34 -1.945 -22.500 -22.500 273 HG LEU 34 HG LEU 34 1.029 -22.725 -22.725 274 1HD1 LEU 34 3HD1 LEU 34 0.344 -22.746 -22.746 275 2HD1 LEU 34 2HD1 LEU 34 -0.530 -24.234 -24.234 276 3HD1 LEU 34 1HD1 LEU 34 1.220 -24.160 -24.160 277 1HD2 LEU 34 1HD2 LEU 34 -1.003 -23.966 -23.966 278 2HD2 LEU 34 3HD2 LEU 34 0.536 -24.766 -24.766 279 3HD2 LEU 34 2HD2 LEU 34 -0.841 -25.043 -25.043 280 1HN NH2 35 1HT LEU 34 -2.137 -19.072 -19.072 281 2HN NH2 35 2HT LEU 34 -3.679 -19.436 -19.436 282 1H ACE 2 1HA ACE 2 2.953 24.901 24.901 283 2H ACE 2 2HA ACE 2 3.757 25.511 25.511 284 3H ACE 2 3HA ACE 2 3.133 26.638 26.638 285 H CYS 3 H CYS 3 1.901 23.856 23.856 286 HA CYS 3 HA CYS 3 -0.034 23.559 23.559 287 1HB CYS 3 2HB CYS 3 0.971 25.779 25.779 288 2HB CYS 3 1HB CYS 3 -0.421 26.517 26.517 289 H GLY 4 H GLY 4 -1.042 22.801 22.801 290 1HA GLY 4 2HA GLY 4 -3.242 24.573 24.573 291 2HA GLY 4 1HA GLY 4 -2.271 23.749 23.749 292 H GLY 5 H GLY 5 -2.535 21.563 21.563 293 1HA GLY 5 2HA GLY 5 -4.976 20.402 20.402 294 2HA GLY 5 1HA GLY 5 -4.200 19.881 19.881 295 H MET 6 H MET 6 -2.419 20.516 20.516 296 HA MET 6 HA MET 6 -1.219 17.915 17.915 297 1HB MET 6 2HB MET 6 -0.405 20.278 20.278 298 2HB MET 6 1HB MET 6 -1.052 19.553 19.553 299 1HG MET 6 2HG MET 6 0.530 17.882 17.882 300 2HG MET 6 1HG MET 6 0.664 17.821 17.821 301 1HE MET 6 1HE MET 6 1.893 18.534 18.534 302 2HE MET 6 3HE MET 6 3.355 19.517 19.517 303 3HE MET 6 2HE MET 6 1.789 20.290 20.290 304 H ARG 7 H ARG 7 -3.843 19.430 19.430 305 HA ARG 7 HA ARG 7 -4.137 17.513 17.513 306 1HB ARG 7 2HB ARG 7 -5.267 19.807 19.807 307 2HB ARG 7 1HB ARG 7 -6.430 19.020 19.020 308 1HG ARG 7 2HG ARG 7 -7.298 17.694 17.694 309 2HG ARG 7 1HG ARG 7 -5.806 17.735 17.735 310 1HD ARG 7 2HD ARG 7 -6.229 20.166 20.166 311 2HD ARG 7 1HD ARG 7 -7.787 19.997 19.997 312 HE ARG 7 HE ARG 7 -7.707 18.025 18.025 313 1HH1 ARG 7 1HH1 ARG 7 -7.542 21.520 21.520 314 2HH1 ARG 7 2HH1 ARG 7 -8.247 21.726 21.726 315 1HH2 ARG 7 1HH2 ARG 7 -8.624 18.340 18.340 316 2HH2 ARG 7 2HH2 ARG 7 -8.855 19.943 19.943 317 H ARG 8 H ARG 8 -5.247 17.643 17.643 318 HA ARG 8 HA ARG 8 -7.044 15.417 15.417 319 1HB ARG 8 2HB ARG 8 -5.831 16.984 16.984 320 2HB ARG 8 1HB ARG 8 -6.613 15.441 15.441 321 1HG ARG 8 2HG ARG 8 -8.672 16.218 16.218 322 2HG ARG 8 1HG ARG 8 -7.896 17.753 17.753 323 1HD ARG 8 2HD ARG 8 -9.204 18.101 18.101 324 2HD ARG 8 1HD ARG 8 -7.509 18.097 18.097 325 HE ARG 8 HE ARG 8 -8.299 15.490 15.490 326 1HH1 ARG 8 1HH1 ARG 8 -9.471 18.579 18.579 327 2HH1 ARG 8 2HH1 ARG 8 -10.092 17.915 17.915 328 1HH2 ARG 8 1HH2 ARG 8 -9.126 14.668 14.668 329 2HH2 ARG 8 2HH2 ARG 8 -9.901 15.722 15.722 330 H LYS 9 H LYS 9 -3.675 15.844 15.844 331 HA LYS 9 HA LYS 9 -3.240 13.188 13.188 332 1HB LYS 9 2HB LYS 9 -1.500 15.477 15.477 333 2HB LYS 9 1HB LYS 9 -0.771 13.873 13.873 334 1HG LYS 9 2HG LYS 9 -2.135 13.822 13.822 335 2HG LYS 9 1HG LYS 9 -1.859 15.560 15.560 336 1HD LYS 9 2HD LYS 9 0.416 15.356 15.356 337 2HD LYS 9 1HD LYS 9 0.467 13.797 13.797 338 1HE LYS 9 2HE LYS 9 0.972 13.472 13.472 339 2HE LYS 9 1HE LYS 9 -0.594 12.746 12.746 340 1HZ LYS 9 1HZ LYS 9 -0.315 15.506 15.506 341 2HZ LYS 9 3HZ LYS 9 -0.490 14.162 14.162 342 3HZ LYS 9 2HZ LYS 9 -1.722 14.556 14.556 343 H ASN 10 H ASN 10 -3.133 14.721 14.721 344 HA ASN 10 HA ASN 10 -1.839 12.537 12.537 345 1HB ASN 10 2HB ASN 10 -3.296 15.008 15.008 346 2HB ASN 10 1HB ASN 10 -2.903 13.744 13.744 347 1HD2 ASN 10 2HD2 ASN 10 0.225 15.366 15.366 348 2HD2 ASN 10 1HD2 ASN 10 -1.243 14.962 14.962 349 H ASP 11 H ASP 11 -5.167 13.524 13.524 350 HA ASP 11 HA ASP 11 -6.445 11.709 11.709 351 1HB ASP 11 2HB ASP 11 -7.482 13.686 13.686 352 2HB ASP 11 1HB ASP 11 -7.591 12.592 12.592 353 H THR 12 H THR 12 -5.681 11.475 11.475 354 HA THR 12 HA THR 12 -6.696 8.873 8.873 355 HB THR 12 HB THR 12 -6.169 10.312 10.312 356 HG1 THR 12 HG1 THR 12 -5.724 8.586 8.586 357 1HG2 THR 12 2HG2 THR 12 -3.305 10.019 10.019 358 2HG2 THR 12 1HG2 THR 12 -3.778 10.718 10.718 359 3HG2 THR 12 3HG2 THR 12 -4.251 11.507 11.507 360 H HIS 13 H HIS 13 -3.626 10.054 10.054 361 HA HIS 13 HA HIS 13 -2.126 7.676 7.676 362 1HB HIS 13 2HB HIS 13 -1.952 10.165 10.165 363 2HB HIS 13 1HB HIS 13 -1.009 8.770 8.770 364 HD1 HIS 13 HD1 HIS 13 -0.067 7.566 7.566 365 HD2 HIS 13 HD2 HIS 13 -0.163 11.688 11.688 366 HE1 HIS 13 HE1 HIS 13 1.574 8.570 8.570 367 H GLN 14 H GLN 14 -4.356 8.883 8.883 368 HA GLN 14 HA GLN 14 -3.847 6.806 6.806 369 1HB GLN 14 2HB GLN 14 -5.881 8.966 8.966 370 2HB GLN 14 1HB GLN 14 -6.276 7.613 7.613 371 1HG GLN 14 2HG GLN 14 -4.631 8.142 8.142 372 2HG GLN 14 1HG GLN 14 -3.562 8.813 8.813 373 1HE2 GLN 14 2HE2 GLN 14 -4.527 11.936 11.936 374 2HE2 GLN 14 1HE2 GLN 14 -3.294 10.773 10.773 375 H GLN 15 H GLN 15 -6.337 7.362 7.362 376 HA GLN 15 HA GLN 15 -7.885 5.058 5.058 377 1HB GLN 15 2HB GLN 15 -8.307 7.143 7.143 378 2HB GLN 15 1HB GLN 15 -7.618 6.063 6.063 379 1HG GLN 15 2HG GLN 15 -9.386 4.600 4.600 380 2HG GLN 15 1HG GLN 15 -9.680 4.904 4.904 381 1HE2 GLN 15 2HE2 GLN 15 -11.064 7.862 7.862 382 2HE2 GLN 15 1HE2 GLN 15 -9.496 7.253 7.253 383 H ASP 16 H ASP 16 -5.113 5.628 5.628 384 HA ASP 16 HA ASP 16 -5.095 3.118 3.118 385 1HB ASP 16 2HB ASP 16 -3.664 5.332 5.332 386 2HB ASP 16 1HB ASP 16 -2.506 4.459 4.459 387 H ILE 17 H ILE 17 -3.622 4.259 4.259 388 HA ILE 17 HA ILE 17 -2.087 1.988 1.988 389 HB ILE 17 HB ILE 17 -3.338 4.196 4.196 390 1HG1 ILE 17 2HG1 ILE 17 -1.264 4.611 4.611 391 2HG1 ILE 17 1HG1 ILE 17 -0.981 4.722 4.722 392 1HG2 ILE 17 2HG2 ILE 17 -2.328 1.601 1.601 393 2HG2 ILE 17 1HG2 ILE 17 -1.798 3.063 3.063 394 3HG2 ILE 17 3HG2 ILE 17 -3.520 2.709 2.709 395 1HD1 ILE 17 2HD1 ILE 17 -0.510 2.046 2.046 396 2HD1 ILE 17 1HD1 ILE 17 0.117 2.822 2.822 397 3HD1 ILE 17 3HD1 ILE 17 0.735 3.287 3.287 398 H ASP 18 H ASP 18 -5.118 2.880 2.880 399 HA ASP 18 HA ASP 18 -5.686 0.548 0.548 400 1HB ASP 18 2HB ASP 18 -7.351 2.759 2.759 401 2HB ASP 18 1HB ASP 18 -8.206 1.277 1.277 402 H ASP 19 H ASP 19 -6.125 1.223 1.223 403 HA ASP 19 HA ASP 19 -7.749 -1.065 -1.065 404 1HB ASP 19 2HB ASP 19 -7.352 1.089 1.089 405 2HB ASP 19 1HB ASP 19 -5.939 0.218 0.218 406 H LEU 20 H LEU 20 -4.296 -0.344 -0.344 407 HA LEU 20 HA LEU 20 -3.493 -2.869 -2.869 408 1HB LEU 20 2HB LEU 20 -1.958 -0.767 -0.767 409 2HB LEU 20 1HB LEU 20 -1.221 -2.172 -2.172 410 HG LEU 20 HG LEU 20 -2.959 -0.250 -0.250 411 1HD1 LEU 20 3HD1 LEU 20 -0.061 -0.043 -0.043 412 2HD1 LEU 20 2HD1 LEU 20 -0.589 0.560 0.560 413 3HD1 LEU 20 1HD1 LEU 20 -1.280 1.228 1.228 414 1HD2 LEU 20 1HD2 LEU 20 -2.276 -2.625 -2.625 415 2HD2 LEU 20 3HD2 LEU 20 -2.019 -1.279 -1.279 416 3HD2 LEU 20 2HD2 LEU 20 -0.664 -1.939 -1.939 417 H LYS 21 H LYS 21 -2.744 -1.535 -1.535 418 HA LYS 21 HA LYS 21 -1.959 -3.785 -3.785 419 1HB LYS 21 2HB LYS 21 -3.572 -1.449 -1.449 420 2HB LYS 21 1HB LYS 21 -2.966 -2.715 -2.715 421 1HG LYS 21 2HG LYS 21 -0.694 -2.201 -2.201 422 2HG LYS 21 1HG LYS 21 -1.462 -0.622 -0.622 423 1HD LYS 21 2HD LYS 21 -1.336 -0.156 -0.156 424 2HD LYS 21 1HD LYS 21 -1.575 -1.839 -1.839 425 1HE LYS 21 2HE LYS 21 0.761 -2.305 -2.305 426 2HE LYS 21 1HE LYS 21 0.971 -0.561 -0.561 427 1HZ LYS 21 3HZ LYS 21 0.038 -1.725 -1.725 428 2HZ LYS 21 2HZ LYS 21 1.695 -1.725 -1.725 429 3HZ LYS 21 1HZ LYS 21 0.845 -0.257 -0.257 430 H ARG 22 H ARG 22 -5.255 -2.956 -2.956 431 HA ARG 22 HA ARG 22 -6.382 -5.066 -5.066 432 1HB ARG 22 2HB ARG 22 -7.571 -2.883 -2.883 433 2HB ARG 22 1HB ARG 22 -7.788 -3.418 -3.418 434 1HG ARG 22 2HG ARG 22 -9.016 -5.391 -5.391 435 2HG ARG 22 1HG ARG 22 -8.729 -4.955 -4.955 436 1HD ARG 22 2HD ARG 22 -10.926 -4.178 -4.178 437 2HD ARG 22 1HD ARG 22 -9.904 -2.745 -2.745 438 HE ARG 22 HE ARG 22 -10.353 -2.555 -2.555 439 1HH1 ARG 22 1HH1 ARG 22 -11.268 -5.743 -5.743 440 2HH1 ARG 22 2HH1 ARG 22 -12.035 -6.170 -6.170 441 1HH2 ARG 22 1HH2 ARG 22 -11.367 -3.150 -3.150 442 2HH2 ARG 22 2HH2 ARG 22 -12.091 -4.715 -4.715 443 H GLN 23 H GLN 23 -5.629 -4.470 -4.470 444 HA GLN 23 HA GLN 23 -6.963 -6.787 -6.787 445 1HB GLN 23 2HB GLN 23 -6.356 -4.800 -4.800 446 2HB GLN 23 1HB GLN 23 -4.664 -5.275 -5.275 447 1HG GLN 23 2HG GLN 23 -5.561 -6.148 -6.148 448 2HG GLN 23 1HG GLN 23 -5.258 -7.495 -7.495 449 1HE2 GLN 23 2HE2 GLN 23 -8.574 -8.563 -8.563 450 2HE2 GLN 23 1HE2 GLN 23 -6.925 -8.965 -8.965 451 H ASN 24 H ASN 24 -3.700 -6.127 -6.127 452 HA ASN 24 HA ASN 24 -2.672 -8.699 -8.699 453 1HB ASN 24 2HB ASN 24 -1.603 -6.343 -6.343 454 2HB ASN 24 1HB ASN 24 -0.841 -7.898 -7.898 455 1HD2 ASN 24 2HD2 ASN 24 0.794 -6.261 -6.261 456 2HD2 ASN 24 1HD2 ASN 24 0.510 -5.756 -5.756 457 H ALA 25 H ALA 25 -4.061 -7.287 -7.287 458 HA ALA 25 HA ALA 25 -3.328 -9.282 -9.282 459 1HB ALA 25 3HB ALA 25 -4.308 -7.082 -7.082 460 2HB ALA 25 2HB ALA 25 -5.859 -7.620 -7.620 461 3HB ALA 25 1HB ALA 25 -5.150 -8.439 -8.439 462 H LEU 26 H LEU 26 -5.901 -9.080 -9.080 463 HA LEU 26 HA LEU 26 -7.257 -11.450 -11.450 464 1HB LEU 26 2HB LEU 26 -7.682 -9.514 -9.514 465 2HB LEU 26 1HB LEU 26 -8.401 -11.118 -11.118 466 HG LEU 26 HG LEU 26 -8.716 -9.505 -9.505 467 1HD1 LEU 26 1HD1 LEU 26 -9.498 -8.393 -8.393 468 2HD1 LEU 26 3HD1 LEU 26 -10.863 -9.487 -9.487 469 3HD1 LEU 26 2HD1 LEU 26 -10.485 -8.285 -8.285 470 1HD2 LEU 26 1HD2 LEU 26 -9.293 -12.046 -12.046 471 2HD2 LEU 26 3HD2 LEU 26 -10.435 -11.016 -11.016 472 3HD2 LEU 26 2HD2 LEU 26 -10.704 -11.397 -11.397 473 H LEU 27 H LEU 27 -5.002 -10.579 -10.579 474 HA LEU 27 HA LEU 27 -5.125 -13.081 -13.081 475 1HB LEU 27 2HB LEU 27 -3.075 -10.858 -10.858 476 2HB LEU 27 1HB LEU 27 -2.947 -12.290 -12.290 477 HG LEU 27 HG LEU 27 -5.380 -10.492 -10.492 478 1HD1 LEU 27 2HD1 LEU 27 -3.201 -9.373 -9.373 479 2HD1 LEU 27 1HD1 LEU 27 -3.193 -10.519 -10.519 480 3HD1 LEU 27 3HD1 LEU 27 -4.519 -9.369 -9.369 481 1HD2 LEU 27 3HD2 LEU 27 -4.459 -12.895 -12.895 482 2HD2 LEU 27 2HD2 LEU 27 -6.082 -12.467 -12.467 483 3HD2 LEU 27 1HD2 LEU 27 -5.387 -11.677 -11.677 484 H GLU 28 H GLU 28 -2.719 -11.653 -11.653 485 HA GLU 28 HA GLU 28 -1.005 -13.865 -13.865 486 1HB GLU 28 2HB GLU 28 -0.492 -11.579 -11.579 487 2HB GLU 28 1HB GLU 28 -1.613 -11.868 -11.868 488 1HG GLU 28 2HG GLU 28 -0.200 -13.324 -13.324 489 2HG GLU 28 1HG GLU 28 0.441 -13.964 -13.964 490 H GLN 29 H GLN 29 -3.829 -12.989 -12.989 491 HA GLN 29 HA GLN 29 -3.691 -15.035 -15.035 492 1HB GLN 29 2HB GLN 29 -5.284 -13.070 -13.070 493 2HB GLN 29 1HB GLN 29 -6.259 -13.947 -13.947 494 1HG GLN 29 2HG GLN 29 -6.466 -15.838 -15.838 495 2HG GLN 29 1HG GLN 29 -5.501 -14.957 -14.957 496 1HE2 GLN 29 2HE2 GLN 29 -9.437 -14.110 -14.110 497 2HE2 GLN 29 1HE2 GLN 29 -8.695 -15.335 -15.335 498 H GLN 30 H GLN 30 -4.867 -15.053 -15.053 499 HA GLN 30 HA GLN 30 -5.980 -17.732 -17.732 500 1HB GLN 30 2HB GLN 30 -6.660 -15.696 -15.696 501 2HB GLN 30 1HB GLN 30 -5.497 -16.495 -16.495 502 1HG GLN 30 2HG GLN 30 -7.652 -18.074 -18.074 503 2HG GLN 30 1HG GLN 30 -7.976 -17.254 -17.254 504 1HE2 GLN 30 2HE2 GLN 30 -5.799 -19.401 -19.401 505 2HE2 GLN 30 1HE2 GLN 30 -6.427 -17.826 -17.826 506 H VAL 31 H VAL 31 -3.110 -16.133 -16.133 507 HA VAL 31 HA VAL 31 -2.027 -18.402 -18.402 508 HB VAL 31 HB VAL 31 -0.593 -15.974 -15.974 509 1HG1 VAL 31 1HG1 VAL 31 0.179 -18.227 -18.227 510 2HG1 VAL 31 3HG1 VAL 31 0.881 -16.630 -16.630 511 3HG1 VAL 31 2HG1 VAL 31 1.118 -17.457 -17.457 512 1HG2 VAL 31 3HG2 VAL 31 -2.596 -15.983 -15.983 513 2HG2 VAL 31 2HG2 VAL 31 -1.309 -14.781 -14.781 514 3HG2 VAL 31 1HG2 VAL 31 -1.154 -16.157 -16.157 515 H ARG 32 H ARG 32 -1.876 -17.157 -17.157 516 HA ARG 32 HA ARG 32 0.294 -18.707 -18.707 517 1HB ARG 32 2HB ARG 32 -1.964 -17.220 -17.220 518 2HB ARG 32 1HB ARG 32 -1.156 -18.434 -18.434 519 1HG ARG 32 2HG ARG 32 0.552 -16.542 -16.542 520 2HG ARG 32 1HG ARG 32 -0.249 -15.932 -15.932 521 1HD ARG 32 2HD ARG 32 0.892 -17.394 -17.394 522 2HD ARG 32 1HD ARG 32 1.213 -18.548 -18.548 523 HE ARG 32 HE ARG 32 3.151 -17.376 -17.376 524 1HH1 ARG 32 1HH1 ARG 32 1.031 -15.364 -15.364 525 2HH1 ARG 32 2HH1 ARG 32 2.208 -14.110 -14.110 526 1HH2 ARG 32 1HH2 ARG 32 4.656 -15.718 -15.718 527 2HH2 ARG 32 2HH2 ARG 32 4.242 -14.307 -14.307 528 H ALA 33 H ALA 33 -3.182 -19.324 -19.324 529 HA ALA 33 HA ALA 33 -3.214 -21.762 -21.762 530 1HB ALA 33 3HB ALA 33 -5.017 -20.501 -20.501 531 2HB ALA 33 2HB ALA 33 -5.283 -22.178 -22.178 532 3HB ALA 33 1HB ALA 33 -5.344 -20.894 -20.894 533 H LEU 34 H LEU 34 -2.506 -20.976 -20.976 534 HA LEU 34 HA LEU 34 -2.145 -23.832 -23.832 535 1HB LEU 34 2HB LEU 34 -2.516 -21.365 -21.365 536 2HB LEU 34 1HB LEU 34 -1.743 -22.788 -22.788 537 HG LEU 34 HG LEU 34 -3.758 -24.107 -24.107 538 1HD1 LEU 34 3HD1 LEU 34 -4.525 -21.274 -21.274 539 2HD1 LEU 34 2HD1 LEU 34 -5.783 -22.339 -22.339 540 3HD1 LEU 34 1HD1 LEU 34 -4.967 -22.737 -22.737 541 1HD2 LEU 34 1HD2 LEU 34 -3.942 -22.112 -22.112 542 2HD2 LEU 34 3HD2 LEU 34 -3.551 -23.830 -23.830 543 3HD2 LEU 34 2HD2 LEU 34 -5.193 -23.318 -23.318 544 1HN NH2 35 1HT LEU 34 -0.214 -22.086 -22.086 545 2HN NH2 35 2HT LEU 34 1.265 -22.241 -22.241 Start of MODEL 24 1 1H ACE 2 1HA ACE 2 7.115 25.107 25.107 2 2H ACE 2 2HA ACE 2 7.528 23.403 23.403 3 3H ACE 2 3HA ACE 2 8.468 24.636 24.636 4 H CYS 3 H CYS 3 6.846 22.285 22.285 5 HA CYS 3 HA CYS 3 5.070 23.768 23.768 6 1HB CYS 3 2HB CYS 3 4.778 20.933 20.933 7 2HB CYS 3 1HB CYS 3 3.747 21.682 21.682 8 H GLY 4 H GLY 4 4.737 22.556 22.556 9 1HA GLY 4 2HA GLY 4 7.273 21.282 21.282 10 2HA GLY 4 1HA GLY 4 6.414 22.453 22.453 11 H GLY 5 H GLY 5 6.266 19.225 19.225 12 1HA GLY 5 2HA GLY 5 5.582 17.475 17.475 13 2HA GLY 5 1HA GLY 5 4.190 18.506 18.506 14 H VAL 6 H VAL 6 3.767 19.287 19.287 15 HA VAL 6 HA VAL 6 2.145 17.083 17.083 16 HB VAL 6 HB VAL 6 2.863 19.568 19.568 17 1HG1 VAL 6 1HG1 VAL 6 1.736 17.573 17.573 18 2HG1 VAL 6 3HG1 VAL 6 0.351 17.886 17.886 19 3HG1 VAL 6 2HG1 VAL 6 0.878 19.110 19.110 20 1HG2 VAL 6 1HG2 VAL 6 0.824 19.061 19.061 21 2HG2 VAL 6 3HG2 VAL 6 1.970 20.394 20.394 22 3HG2 VAL 6 2HG2 VAL 6 0.576 20.316 20.316 23 H GLN 7 H GLN 7 5.236 18.451 18.451 24 HA GLN 7 HA GLN 7 5.537 16.914 16.914 25 1HB GLN 7 2HB GLN 7 6.842 19.004 19.004 26 2HB GLN 7 1HB GLN 7 7.779 17.995 17.995 27 1HG GLN 7 2HG GLN 7 8.000 16.452 16.452 28 2HG GLN 7 1HG GLN 7 7.710 17.979 17.979 29 1HE2 GLN 7 2HE2 GLN 7 11.187 17.473 17.473 30 2HE2 GLN 7 1HE2 GLN 7 9.881 16.422 16.422 31 H ALA 8 H ALA 8 6.276 16.364 16.364 32 HA ALA 8 HA ALA 8 7.909 14.047 14.047 33 1HB ALA 8 1HB ALA 8 7.577 15.607 15.607 34 2HB ALA 8 3HB ALA 8 6.345 14.408 14.408 35 3HB ALA 8 2HB ALA 8 8.022 13.910 13.910 36 H GLU 9 H GLU 9 4.481 14.583 14.583 37 HA GLU 9 HA GLU 9 3.857 11.776 11.776 38 1HB GLU 9 2HB GLU 9 2.205 14.292 14.292 39 2HB GLU 9 1HB GLU 9 1.455 12.699 12.699 40 1HG GLU 9 2HG GLU 9 2.960 12.206 12.206 41 2HG GLU 9 1HG GLU 9 2.890 13.960 13.960 42 H GLU 10 H GLU 10 3.753 14.280 14.280 43 HA GLU 10 HA GLU 10 2.235 12.879 12.879 44 1HB GLU 10 2HB GLU 10 2.798 15.333 15.333 45 2HB GLU 10 1HB GLU 10 4.433 14.882 14.882 46 1HG GLU 10 2HG GLU 10 3.087 13.420 13.420 47 2HG GLU 10 1HG GLU 10 1.879 14.678 14.678 48 H GLN 11 H GLN 11 5.763 13.272 13.272 49 HA GLN 11 HA GLN 11 6.477 11.552 11.552 50 1HB GLN 11 2HB GLN 11 7.926 13.216 13.216 51 2HB GLN 11 1HB GLN 11 8.205 11.798 11.798 52 1HG GLN 11 2HG GLN 11 8.749 10.593 10.593 53 2HG GLN 11 1HG GLN 11 8.942 12.225 12.225 54 1HE2 GLN 11 2HE2 GLN 11 12.284 12.058 12.058 55 2HE2 GLN 11 1HE2 GLN 11 11.251 12.177 12.177 56 H LYS 12 H LYS 12 5.655 10.950 10.950 57 HA LYS 12 HA LYS 12 6.595 8.248 8.248 58 1HB LYS 12 2HB LYS 12 6.039 9.818 9.818 59 2HB LYS 12 1HB LYS 12 4.369 9.308 9.308 60 1HG LYS 12 2HG LYS 12 5.008 6.963 6.963 61 2HG LYS 12 1HG LYS 12 6.703 7.420 7.420 62 1HD LYS 12 2HD LYS 12 6.278 8.582 8.582 63 2HD LYS 12 1HD LYS 12 4.533 8.431 8.431 64 1HE LYS 12 2HE LYS 12 4.864 6.646 6.646 65 2HE LYS 12 1HE LYS 12 5.171 5.830 5.830 66 1HZ LYS 12 2HZ LYS 12 7.240 7.065 7.065 67 2HZ LYS 12 1HZ LYS 12 6.921 5.400 5.400 68 3HZ LYS 12 3HZ LYS 12 7.525 6.243 6.243 69 H LEU 13 H LEU 13 3.443 9.764 9.764 70 HA LEU 13 HA LEU 13 1.917 7.403 7.403 71 1HB LEU 13 2HB LEU 13 1.584 10.180 10.180 72 2HB LEU 13 1HB LEU 13 0.460 8.899 8.899 73 HG LEU 13 HG LEU 13 1.115 9.286 9.286 74 1HD1 LEU 13 2HD1 LEU 13 0.415 11.497 11.497 75 2HD1 LEU 13 1HD1 LEU 13 -1.191 10.771 10.771 76 3HD1 LEU 13 3HD1 LEU 13 -0.299 11.105 11.105 77 1HD2 LEU 13 3HD2 LEU 13 -0.984 8.029 8.029 78 2HD2 LEU 13 2HD2 LEU 13 -0.309 7.491 7.491 79 3HD2 LEU 13 1HD2 LEU 13 -1.535 8.760 8.760 80 H ILE 14 H ILE 14 3.960 9.072 9.072 81 HA ILE 14 HA ILE 14 3.084 7.558 7.558 82 HB ILE 14 HB ILE 14 5.642 9.139 9.139 83 1HG1 ILE 14 2HG1 ILE 14 3.186 10.125 10.125 84 2HG1 ILE 14 1HG1 ILE 14 3.287 10.271 10.271 85 1HG2 ILE 14 3HG2 ILE 14 4.136 8.245 8.245 86 2HG2 ILE 14 2HG2 ILE 14 5.572 9.266 9.266 87 3HG2 ILE 14 1HG2 ILE 14 5.677 7.596 7.596 88 1HD1 ILE 14 2HD1 ILE 14 5.675 11.133 11.133 89 2HD1 ILE 14 1HD1 ILE 14 4.246 12.164 12.164 90 3HD1 ILE 14 3HD1 ILE 14 4.982 11.819 11.819 91 H SER 15 H SER 15 6.122 7.593 7.593 92 HA SER 15 HA SER 15 7.269 5.330 5.330 93 1HB SER 15 2HB SER 15 7.705 6.205 6.205 94 2HB SER 15 1HB SER 15 8.814 5.293 5.293 95 HG SER 15 HG SER 15 9.220 7.074 7.074 96 H GLU 16 H GLU 16 5.047 5.656 5.656 97 HA GLU 16 HA GLU 16 5.216 2.989 2.989 98 1HB GLU 16 2HB GLU 16 4.162 4.904 4.904 99 2HB GLU 16 1HB GLU 16 2.798 4.805 4.805 100 1HG GLU 16 2HG GLU 16 2.131 3.487 3.487 101 2HG GLU 16 1HG GLU 16 2.683 2.311 2.311 102 H GLU 17 H GLU 17 3.183 4.564 4.564 103 HA GLU 17 HA GLU 17 1.449 2.396 2.396 104 1HB GLU 17 2HB GLU 17 1.148 4.780 4.780 105 2HB GLU 17 1HB GLU 17 2.359 4.439 4.439 106 1HG GLU 17 2HG GLU 17 0.909 2.418 2.418 107 2HG GLU 17 1HG GLU 17 -0.351 3.152 3.152 108 H ASP 18 H ASP 18 4.477 3.403 3.403 109 HA ASP 18 HA ASP 18 4.576 1.350 1.350 110 1HB ASP 18 2HB ASP 18 6.059 3.503 3.503 111 2HB ASP 18 1HB ASP 18 7.090 2.414 2.414 112 H LEU 19 H LEU 19 5.527 1.465 1.465 113 HA LEU 19 HA LEU 19 7.100 -0.871 -0.871 114 1HB LEU 19 2HB LEU 19 6.787 0.877 0.877 115 2HB LEU 19 1HB LEU 19 5.267 0.067 0.067 116 HG LEU 19 HG LEU 19 6.740 -2.102 -2.102 117 1HD1 LEU 19 3HD1 LEU 19 8.752 -0.856 -0.856 118 2HD1 LEU 19 2HD1 LEU 19 8.813 0.010 0.010 119 3HD1 LEU 19 1HD1 LEU 19 9.048 -1.737 -1.737 120 1HD2 LEU 19 3HD2 LEU 19 6.763 0.047 0.047 121 2HD2 LEU 19 2HD2 LEU 19 5.625 -1.291 -1.291 122 3HD2 LEU 19 1HD2 LEU 19 7.302 -1.608 -1.608 123 H LEU 20 H LEU 20 3.633 -0.352 -0.352 124 HA LEU 20 HA LEU 20 2.981 -3.079 -3.079 125 1HB LEU 20 2HB LEU 20 1.436 -0.644 -0.644 126 2HB LEU 20 1HB LEU 20 0.666 -2.225 -2.225 127 HG LEU 20 HG LEU 20 2.123 -1.551 -1.551 128 1HD1 LEU 20 2HD1 LEU 20 -0.464 -0.357 -0.357 129 2HD1 LEU 20 1HD1 LEU 20 -0.257 -0.725 -0.725 130 3HD1 LEU 20 3HD1 LEU 20 0.841 0.400 0.400 131 1HD2 LEU 20 2HD2 LEU 20 -0.017 -3.387 -3.387 132 2HD2 LEU 20 1HD2 LEU 20 1.286 -3.685 -3.685 133 3HD2 LEU 20 3HD2 LEU 20 -0.157 -2.809 -2.809 134 H ARG 21 H ARG 21 3.566 -1.250 -1.250 135 HA ARG 21 HA ARG 21 2.257 -2.875 -2.875 136 1HB ARG 21 2HB ARG 21 4.840 -1.330 -1.330 137 2HB ARG 21 1HB ARG 21 3.804 -1.922 -1.922 138 1HG ARG 21 2HG ARG 21 2.710 -0.113 -0.113 139 2HG ARG 21 1HG ARG 21 3.528 0.549 0.549 140 1HD ARG 21 2HD ARG 21 1.338 -1.481 -1.481 141 2HD ARG 21 1HD ARG 21 0.939 0.214 0.214 142 HE ARG 21 HE ARG 21 2.873 -0.201 -0.201 143 1HH1 ARG 21 1HH1 ARG 21 -0.534 -0.098 -0.098 144 2HH1 ARG 21 2HH1 ARG 21 -1.017 0.282 0.282 145 1HH2 ARG 21 1HH2 ARG 21 2.201 0.295 0.295 146 2HH2 ARG 21 2HH2 ARG 21 0.517 0.503 0.503 147 H LYS 22 H LYS 22 5.666 -2.918 -2.918 148 HA LYS 22 HA LYS 22 6.298 -5.310 -5.310 149 1HB LYS 22 2HB LYS 22 7.921 -3.499 -3.499 150 2HB LYS 22 1HB LYS 22 7.804 -4.317 -4.317 151 1HG LYS 22 2HG LYS 22 9.551 -5.536 -5.536 152 2HG LYS 22 1HG LYS 22 8.242 -6.457 -6.457 153 1HD LYS 22 2HD LYS 22 8.413 -4.803 -4.803 154 2HD LYS 22 1HD LYS 22 9.951 -4.306 -4.306 155 1HE LYS 22 2HE LYS 22 10.679 -5.989 -5.989 156 2HE LYS 22 1HE LYS 22 10.397 -6.919 -6.919 157 1HZ LYS 22 1HZ LYS 22 8.357 -6.545 -6.545 158 2HZ LYS 22 3HZ LYS 22 9.398 -7.882 -7.882 159 3HZ LYS 22 2HZ LYS 22 8.286 -7.606 -7.606 160 H ARG 23 H ARG 23 5.204 -4.589 -4.589 161 HA ARG 23 HA ARG 23 5.694 -7.118 -7.118 162 1HB ARG 23 2HB ARG 23 5.007 -4.899 -4.899 163 2HB ARG 23 1HB ARG 23 3.355 -5.385 -5.385 164 1HG ARG 23 2HG ARG 23 3.911 -7.626 -7.626 165 2HG ARG 23 1HG ARG 23 5.365 -6.843 -6.843 166 1HD ARG 23 2HD ARG 23 4.114 -5.270 -5.270 167 2HD ARG 23 1HD ARG 23 2.627 -5.635 -5.635 168 HE ARG 23 HE ARG 23 2.288 -7.428 -7.428 169 1HH1 ARG 23 1HH1 ARG 23 5.609 -6.348 -6.348 170 2HH1 ARG 23 2HH1 ARG 23 5.967 -7.376 -7.376 171 1HH2 ARG 23 1HH2 ARG 23 2.797 -8.752 -8.752 172 2HH2 ARG 23 2HH2 ARG 23 4.389 -8.726 -8.726 173 H ARG 24 H ARG 24 2.849 -5.773 -5.773 174 HA ARG 24 HA ARG 24 1.152 -8.001 -8.001 175 1HB ARG 24 2HB ARG 24 0.519 -5.662 -5.662 176 2HB ARG 24 1HB ARG 24 1.094 -6.185 -6.185 177 1HG ARG 24 2HG ARG 24 -0.654 -7.636 -7.636 178 2HG ARG 24 1HG ARG 24 -0.761 -8.036 -8.036 179 1HD ARG 24 2HD ARG 24 -2.657 -6.758 -6.758 180 2HD ARG 24 1HD ARG 24 -1.501 -5.459 -5.459 181 HE ARG 24 HE ARG 24 -1.859 -4.740 -4.740 182 1HH1 ARG 24 1HH1 ARG 24 -3.090 -7.995 -7.995 183 2HH1 ARG 24 2HH1 ARG 24 -3.841 -8.014 -8.014 184 1HH2 ARG 24 1HH2 ARG 24 -2.852 -4.806 -4.806 185 2HH2 ARG 24 2HH2 ARG 24 -3.708 -6.225 -6.225 186 H GLU 25 H GLU 25 3.646 -7.265 -7.265 187 HA GLU 25 HA GLU 25 3.008 -9.308 -9.308 188 1HB GLU 25 2HB GLU 25 5.525 -7.763 -7.763 189 2HB GLU 25 1HB GLU 25 5.491 -9.037 -9.037 190 1HG GLU 25 2HG GLU 25 3.314 -7.717 -7.717 191 2HG GLU 25 1HG GLU 25 4.140 -6.372 -6.372 192 H GLN 26 H GLN 26 5.199 -9.171 -9.171 193 HA GLN 26 HA GLN 26 6.279 -11.778 -11.778 194 1HB GLN 26 2HB GLN 26 6.117 -9.844 -9.844 195 2HB GLN 26 1HB GLN 26 6.712 -11.485 -11.485 196 1HG GLN 26 2HG GLN 26 8.562 -11.178 -11.178 197 2HG GLN 26 1HG GLN 26 7.807 -9.840 -9.840 198 1HE2 GLN 26 2HE2 GLN 26 10.016 -9.084 -9.084 199 2HE2 GLN 26 1HE2 GLN 26 9.865 -10.651 -10.651 200 H LEU 27 H LEU 27 3.413 -10.520 -10.520 201 HA LEU 27 HA LEU 27 2.737 -12.792 -12.792 202 1HB LEU 27 2HB LEU 27 1.125 -10.530 -10.530 203 2HB LEU 27 1HB LEU 27 0.346 -11.855 -11.855 204 HG LEU 27 HG LEU 27 2.655 -10.280 -10.280 205 1HD1 LEU 27 1HD1 LEU 27 -0.328 -9.811 -9.811 206 2HD1 LEU 27 3HD1 LEU 27 0.789 -9.203 -9.203 207 3HD1 LEU 27 2HD1 LEU 27 0.929 -8.658 -8.658 208 1HD2 LEU 27 3HD2 LEU 27 0.607 -12.230 -12.230 209 2HD2 LEU 27 2HD2 LEU 27 2.363 -12.393 -12.393 210 3HD2 LEU 27 1HD2 LEU 27 1.586 -11.203 -11.203 211 H LYS 28 H LYS 28 2.132 -11.918 -11.918 212 HA LYS 28 HA LYS 28 0.320 -14.057 -14.057 213 1HB LYS 28 2HB LYS 28 0.905 -11.832 -11.832 214 2HB LYS 28 1HB LYS 28 2.019 -12.923 -12.923 215 1HG LYS 28 2HG LYS 28 0.111 -13.243 -13.243 216 2HG LYS 28 1HG LYS 28 -0.102 -14.510 -14.510 217 1HD LYS 28 2HD LYS 28 -2.190 -13.422 -13.422 218 2HD LYS 28 1HD LYS 28 -1.356 -12.685 -12.685 219 1HE LYS 28 2HE LYS 28 -2.229 -10.838 -10.838 220 2HE LYS 28 1HE LYS 28 -0.547 -10.913 -10.913 221 1HZ LYS 28 1HZ LYS 28 -2.828 -12.138 -12.138 222 2HZ LYS 28 3HZ LYS 28 -2.122 -10.648 -10.648 223 3HZ LYS 28 2HZ LYS 28 -1.211 -12.077 -12.077 224 H HIS 29 H HIS 29 3.803 -13.680 -13.680 225 HA HIS 29 HA HIS 29 4.440 -15.986 -15.986 226 1HB HIS 29 2HB HIS 29 5.940 -14.349 -14.349 227 2HB HIS 29 1HB HIS 29 6.633 -15.837 -15.837 228 HD1 HIS 29 HD1 HIS 29 6.298 -15.886 -15.886 229 HD2 HIS 29 HD2 HIS 29 6.687 -12.211 -12.211 230 HE1 HIS 29 HE1 HIS 29 7.012 -14.221 -14.221 231 H LYS 30 H LYS 30 4.162 -15.463 -15.463 232 HA LYS 30 HA LYS 30 4.800 -18.097 -18.097 233 1HB LYS 30 2HB LYS 30 3.415 -15.782 -15.782 234 2HB LYS 30 1HB LYS 30 3.231 -17.371 -17.371 235 1HG LYS 30 2HG LYS 30 5.159 -16.363 -16.363 236 2HG LYS 30 1HG LYS 30 5.761 -17.586 -17.586 237 1HD LYS 30 2HD LYS 30 6.221 -15.897 -15.897 238 2HD LYS 30 1HD LYS 30 5.482 -14.647 -14.647 239 1HE LYS 30 2HE LYS 30 7.282 -14.525 -14.525 240 2HE LYS 30 1HE LYS 30 7.669 -16.237 -16.237 241 1HZ LYS 30 1HZ LYS 30 8.443 -15.734 -15.734 242 2HZ LYS 30 3HZ LYS 30 8.202 -14.083 -14.083 243 3HZ LYS 30 2HZ LYS 30 9.353 -14.951 -14.951 244 H LEU 31 H LEU 31 1.711 -16.535 -16.535 245 HA LEU 31 HA LEU 31 0.027 -18.695 -18.695 246 1HB LEU 31 2HB LEU 31 -0.253 -16.319 -16.319 247 2HB LEU 31 1HB LEU 31 -1.490 -17.576 -17.576 248 HG LEU 31 HG LEU 31 -0.513 -16.334 -16.334 249 1HD1 LEU 31 1HD1 LEU 31 -2.617 -15.348 -15.348 250 2HD1 LEU 31 3HD1 LEU 31 -2.686 -14.963 -14.963 251 3HD1 LEU 31 2HD1 LEU 31 -1.310 -14.435 -14.435 252 1HD2 LEU 31 2HD2 LEU 31 -2.732 -18.121 -18.121 253 2HD2 LEU 31 1HD2 LEU 31 -1.779 -18.177 -18.177 254 3HD2 LEU 31 3HD2 LEU 31 -3.077 -16.995 -16.995 255 H GLU 32 H GLU 32 1.882 -17.952 -17.952 256 HA GLU 32 HA GLU 32 0.664 -20.013 -20.013 257 1HB GLU 32 2HB GLU 32 1.830 -17.878 -17.878 258 2HB GLU 32 1HB GLU 32 3.340 -18.735 -18.735 259 1HG GLU 32 2HG GLU 32 2.932 -19.315 -19.315 260 2HG GLU 32 1HG GLU 32 2.190 -20.667 -20.667 261 H GLN 33 H GLN 33 3.710 -19.618 -19.618 262 HA GLN 33 HA GLN 33 4.742 -22.194 -22.194 263 1HB GLN 33 2HB GLN 33 5.477 -20.164 -20.164 264 2HB GLN 33 1HB GLN 33 6.280 -21.731 -21.731 265 1HG GLN 33 2HG GLN 33 6.996 -21.287 -21.287 266 2HG GLN 33 1HG GLN 33 6.061 -19.791 -19.791 267 1HE2 GLN 33 2HE2 GLN 33 9.795 -19.592 -19.592 268 2HE2 GLN 33 1HE2 GLN 33 9.176 -20.839 -20.839 269 H LEU 34 H LEU 34 3.764 -20.959 -20.959 270 HA LEU 34 HA LEU 34 3.487 -23.548 -23.548 271 1HB LEU 34 2HB LEU 34 2.507 -20.821 -20.821 272 2HB LEU 34 1HB LEU 34 2.205 -22.279 -22.279 273 HG LEU 34 HG LEU 34 4.969 -21.407 -21.407 274 1HD1 LEU 34 2HD1 LEU 34 3.562 -19.913 -19.913 275 2HD1 LEU 34 1HD1 LEU 34 4.005 -21.184 -21.184 276 3HD1 LEU 34 3HD1 LEU 34 5.262 -20.266 -20.266 277 1HD2 LEU 34 2HD2 LEU 34 3.807 -23.640 -23.640 278 2HD2 LEU 34 1HD2 LEU 34 5.220 -23.632 -23.632 279 3HD2 LEU 34 3HD2 LEU 34 5.327 -22.952 -22.952 280 1HN NH2 35 1HT LEU 34 0.988 -21.218 -21.218 281 2HN NH2 35 2HT LEU 34 -0.236 -22.385 -22.385 282 1H ACE 2 1HA ACE 2 5.886 23.996 23.996 283 2H ACE 2 2HA ACE 2 5.415 24.587 24.587 284 3H ACE 2 3HA ACE 2 4.336 24.810 24.810 285 H CYS 3 H CYS 3 2.754 23.741 23.741 286 HA CYS 3 HA CYS 3 3.064 20.797 20.797 287 1HB CYS 3 2HB CYS 3 1.640 22.634 22.634 288 2HB CYS 3 1HB CYS 3 1.251 20.917 20.917 289 H GLY 4 H GLY 4 0.504 23.287 23.287 290 1HA GLY 4 2HA GLY 4 -1.203 23.567 23.567 291 2HA GLY 4 1HA GLY 4 -0.765 22.015 22.015 292 H GLY 5 H GLY 5 -2.192 20.447 20.447 293 1HA GLY 5 2HA GLY 5 -4.355 20.736 20.736 294 2HA GLY 5 1HA GLY 5 -4.128 19.409 19.409 295 H MET 6 H MET 6 -3.572 20.561 20.561 296 HA MET 6 HA MET 6 -1.717 18.545 18.545 297 1HB MET 6 2HB MET 6 -3.599 20.296 20.296 298 2HB MET 6 1HB MET 6 -2.364 19.251 19.251 299 1HG MET 6 2HG MET 6 -0.597 20.503 20.503 300 2HG MET 6 1HG MET 6 -1.664 21.297 21.297 301 1HE MET 6 3HE MET 6 -1.493 23.539 23.539 302 2HE MET 6 2HE MET 6 -3.208 23.370 23.370 303 3HE MET 6 1HE MET 6 -2.232 24.521 24.521 304 H ARG 7 H ARG 7 -5.122 19.020 19.020 305 HA ARG 7 HA ARG 7 -5.396 16.312 16.312 306 1HB ARG 7 2HB ARG 7 -7.202 18.670 18.670 307 2HB ARG 7 1HB ARG 7 -7.942 17.073 17.073 308 1HG ARG 7 2HG ARG 7 -6.306 16.741 16.741 309 2HG ARG 7 1HG ARG 7 -6.210 18.502 18.502 310 1HD ARG 7 2HD ARG 7 -8.393 18.767 18.767 311 2HD ARG 7 1HD ARG 7 -8.929 17.305 17.305 312 HE ARG 7 HE ARG 7 -7.221 16.738 16.738 313 1HH1 ARG 7 1HH1 ARG 7 -10.499 17.516 17.516 314 2HH1 ARG 7 2HH1 ARG 7 -11.200 16.772 16.772 315 1HH2 ARG 7 1HH2 ARG 7 -8.177 15.778 15.778 316 2HH2 ARG 7 2HH2 ARG 7 -9.900 15.795 15.795 317 H ARG 8 H ARG 8 -6.105 18.049 18.049 318 HA ARG 8 HA ARG 8 -7.806 16.164 16.164 319 1HB ARG 8 2HB ARG 8 -7.114 18.588 18.588 320 2HB ARG 8 1HB ARG 8 -5.834 17.744 17.744 321 1HG ARG 8 2HG ARG 8 -7.494 16.353 16.353 322 2HG ARG 8 1HG ARG 8 -8.794 17.130 17.130 323 1HD ARG 8 2HD ARG 8 -8.691 18.200 18.200 324 2HD ARG 8 1HD ARG 8 -8.040 19.331 19.331 325 HE ARG 8 HE ARG 8 -5.971 19.154 19.154 326 1HH1 ARG 8 1HH1 ARG 8 -8.053 16.545 16.545 327 2HH1 ARG 8 2HH1 ARG 8 -6.951 16.012 16.012 328 1HH2 ARG 8 1HH2 ARG 8 -4.564 18.424 18.424 329 2HH2 ARG 8 2HH2 ARG 8 -4.992 17.064 17.064 330 H LYS 9 H LYS 9 -4.315 16.689 16.689 331 HA LYS 9 HA LYS 9 -3.939 14.326 14.326 332 1HB LYS 9 2HB LYS 9 -2.377 16.302 16.302 333 2HB LYS 9 1HB LYS 9 -1.839 15.760 15.760 334 1HG LYS 9 2HG LYS 9 -0.722 13.942 13.942 335 2HG LYS 9 1HG LYS 9 -1.872 13.719 13.719 336 1HD LYS 9 2HD LYS 9 -0.020 14.512 14.512 337 2HD LYS 9 1HD LYS 9 -0.885 16.016 16.016 338 1HE LYS 9 2HE LYS 9 0.519 16.498 16.498 339 2HE LYS 9 1HE LYS 9 1.286 14.912 14.912 340 1HZ LYS 9 3HZ LYS 9 2.033 15.574 15.574 341 2HZ LYS 9 2HZ LYS 9 1.486 17.147 17.147 342 3HZ LYS 9 1HZ LYS 9 2.736 16.466 16.466 343 H ASN 10 H ASN 10 -3.801 15.026 15.026 344 HA ASN 10 HA ASN 10 -2.567 12.573 12.573 345 1HB ASN 10 2HB ASN 10 -4.122 14.706 14.706 346 2HB ASN 10 1HB ASN 10 -3.716 13.197 13.197 347 1HD2 ASN 10 2HD2 ASN 10 -0.939 15.757 15.757 348 2HD2 ASN 10 1HD2 ASN 10 -2.615 15.858 15.858 349 H ASP 11 H ASP 11 -5.873 13.613 13.613 350 HA ASP 11 HA ASP 11 -7.206 11.439 11.439 351 1HB ASP 11 2HB ASP 11 -7.920 13.479 13.479 352 2HB ASP 11 1HB ASP 11 -8.957 12.061 12.061 353 H THR 12 H THR 12 -6.324 12.000 12.000 354 HA THR 12 HA THR 12 -7.191 9.495 9.495 355 HB THR 12 HB THR 12 -6.722 11.335 11.335 356 HG1 THR 12 HG1 THR 12 -6.304 9.791 9.791 357 1HG2 THR 12 1HG2 THR 12 -3.860 10.994 10.994 358 2HG2 THR 12 3HG2 THR 12 -4.351 11.984 11.984 359 3HG2 THR 12 2HG2 THR 12 -4.885 12.405 12.405 360 H HIS 13 H HIS 13 -4.203 10.545 10.545 361 HA HIS 13 HA HIS 13 -2.587 8.327 8.327 362 1HB HIS 13 2HB HIS 13 -2.535 10.409 10.409 363 2HB HIS 13 1HB HIS 13 -1.487 9.000 9.000 364 HD1 HIS 13 HD1 HIS 13 -0.512 8.496 8.496 365 HD2 HIS 13 HD2 HIS 13 -0.944 12.364 12.364 366 HE1 HIS 13 HE1 HIS 13 0.990 9.976 9.976 367 H GLN 14 H GLN 14 -4.745 8.954 8.954 368 HA GLN 14 HA GLN 14 -4.179 6.542 6.542 369 1HB GLN 14 2HB GLN 14 -5.445 8.753 8.753 370 2HB GLN 14 1HB GLN 14 -6.861 7.836 7.836 371 1HG GLN 14 2HG GLN 14 -6.644 6.289 6.289 372 2HG GLN 14 1HG GLN 14 -4.884 6.392 6.392 373 1HE2 GLN 14 2HE2 GLN 14 -5.038 8.388 8.388 374 2HE2 GLN 14 1HE2 GLN 14 -4.334 7.067 7.067 375 H GLN 15 H GLN 15 -6.426 7.414 7.414 376 HA GLN 15 HA GLN 15 -8.143 5.181 5.181 377 1HB GLN 15 2HB GLN 15 -8.305 7.359 7.359 378 2HB GLN 15 1HB GLN 15 -7.397 6.418 6.418 379 1HG GLN 15 2HG GLN 15 -9.099 4.663 4.663 380 2HG GLN 15 1HG GLN 15 -9.990 5.524 5.524 381 1HE2 GLN 15 2HE2 GLN 15 -11.048 6.357 6.357 382 2HE2 GLN 15 1HE2 GLN 15 -10.498 4.869 4.869 383 H ASP 16 H ASP 16 -5.310 5.747 5.747 384 HA ASP 16 HA ASP 16 -5.259 3.165 3.165 385 1HB ASP 16 2HB ASP 16 -3.927 5.389 5.389 386 2HB ASP 16 1HB ASP 16 -2.701 4.642 4.642 387 H ILE 17 H ILE 17 -3.750 4.525 4.525 388 HA ILE 17 HA ILE 17 -2.117 2.322 2.322 389 HB ILE 17 HB ILE 17 -3.326 4.603 4.603 390 1HG1 ILE 17 2HG1 ILE 17 -1.375 5.029 5.029 391 2HG1 ILE 17 1HG1 ILE 17 -0.962 5.242 5.242 392 1HG2 ILE 17 1HG2 ILE 17 -2.096 2.117 2.117 393 2HG2 ILE 17 3HG2 ILE 17 -1.619 3.654 3.654 394 3HG2 ILE 17 2HG2 ILE 17 -3.318 3.179 3.179 395 1HD1 ILE 17 1HD1 ILE 17 -0.185 2.772 2.772 396 2HD1 ILE 17 3HD1 ILE 17 -0.234 2.959 2.959 397 3HD1 ILE 17 2HD1 ILE 17 0.836 3.975 3.975 398 H ASP 18 H ASP 18 -5.002 3.305 3.305 399 HA ASP 18 HA ASP 18 -5.481 1.024 1.024 400 1HB ASP 18 2HB ASP 18 -7.163 3.260 3.260 401 2HB ASP 18 1HB ASP 18 -8.052 1.802 1.802 402 H ASP 19 H ASP 19 -6.174 1.575 1.575 403 HA ASP 19 HA ASP 19 -7.885 -0.709 -0.709 404 1HB ASP 19 2HB ASP 19 -7.798 1.321 1.321 405 2HB ASP 19 1HB ASP 19 -6.281 0.676 0.676 406 H LEU 20 H LEU 20 -4.446 -0.034 -0.034 407 HA LEU 20 HA LEU 20 -3.764 -2.523 -2.523 408 1HB LEU 20 2HB LEU 20 -2.152 -0.456 -0.456 409 2HB LEU 20 1HB LEU 20 -1.429 -1.929 -1.929 410 HG LEU 20 HG LEU 20 -3.104 -0.109 -0.109 411 1HD1 LEU 20 2HD1 LEU 20 -0.112 0.024 0.024 412 2HD1 LEU 20 1HD1 LEU 20 -0.990 0.929 0.929 413 3HD1 LEU 20 3HD1 LEU 20 -1.286 1.251 1.251 414 1HD2 LEU 20 3HD2 LEU 20 -2.478 -2.504 -2.504 415 2HD2 LEU 20 2HD2 LEU 20 -2.019 -1.249 -1.249 416 3HD2 LEU 20 1HD2 LEU 20 -0.807 -1.944 -1.944 417 H LYS 21 H LYS 21 -3.690 -1.339 -1.339 418 HA LYS 21 HA LYS 21 -2.582 -3.647 -3.647 419 1HB LYS 21 2HB LYS 21 -4.328 -1.432 -1.432 420 2HB LYS 21 1HB LYS 21 -3.846 -2.785 -2.785 421 1HG LYS 21 2HG LYS 21 -1.442 -2.291 -2.291 422 2HG LYS 21 1HG LYS 21 -2.060 -0.774 -0.774 423 1HD LYS 21 2HD LYS 21 -2.460 0.118 0.118 424 2HD LYS 21 1HD LYS 21 -2.860 -1.448 -1.448 425 1HE LYS 21 2HE LYS 21 -0.799 -1.035 -1.035 426 2HE LYS 21 1HE LYS 21 -0.303 -1.952 -1.952 427 1HZ LYS 21 2HZ LYS 21 -0.443 1.012 1.012 428 2HZ LYS 21 1HZ LYS 21 0.980 0.114 0.114 429 3HZ LYS 21 3HZ LYS 21 0.190 0.065 0.065 430 H ARG 22 H ARG 22 -5.875 -2.795 -2.795 431 HA ARG 22 HA ARG 22 -7.221 -4.847 -4.847 432 1HB ARG 22 2HB ARG 22 -8.189 -2.791 -2.791 433 2HB ARG 22 1HB ARG 22 -8.148 -3.846 -3.846 434 1HG ARG 22 2HG ARG 22 -9.413 -5.563 -5.563 435 2HG ARG 22 1HG ARG 22 -9.639 -4.301 -4.301 436 1HD ARG 22 2HD ARG 22 -10.744 -2.878 -2.878 437 2HD ARG 22 1HD ARG 22 -10.512 -4.130 -4.130 438 HE ARG 22 HE ARG 22 -12.352 -5.224 -5.224 439 1HH1 ARG 22 1HH1 ARG 22 -11.103 -2.987 -2.987 440 2HH1 ARG 22 2HH1 ARG 22 -12.401 -3.269 -3.269 441 1HH2 ARG 22 1HH2 ARG 22 -14.026 -5.561 -5.561 442 2HH2 ARG 22 2HH2 ARG 22 -14.043 -4.713 -4.713 443 H GLN 23 H GLN 23 -5.828 -4.713 -4.713 444 HA GLN 23 HA GLN 23 -6.673 -7.327 -7.327 445 1HB GLN 23 2HB GLN 23 -4.716 -5.325 -5.325 446 2HB GLN 23 1HB GLN 23 -4.640 -6.985 -6.985 447 1HG GLN 23 2HG GLN 23 -7.197 -5.365 -5.365 448 2HG GLN 23 1HG GLN 23 -6.133 -5.444 -5.444 449 1HE2 GLN 23 2HE2 GLN 23 -6.755 -9.089 -9.089 450 2HE2 GLN 23 1HE2 GLN 23 -5.392 -8.087 -8.087 451 H ASN 24 H ASN 24 -3.621 -6.018 -6.018 452 HA ASN 24 HA ASN 24 -2.226 -8.499 -8.499 453 1HB ASN 24 2HB ASN 24 -1.790 -5.840 -5.840 454 2HB ASN 24 1HB ASN 24 -0.809 -7.223 -7.223 455 1HD2 ASN 24 2HD2 ASN 24 1.125 -5.757 -5.757 456 2HD2 ASN 24 1HD2 ASN 24 0.794 -5.467 -5.467 457 H ALA 25 H ALA 25 -4.327 -6.895 -6.895 458 HA ALA 25 HA ALA 25 -3.711 -8.403 -8.403 459 1HB ALA 25 3HB ALA 25 -5.084 -6.357 -6.357 460 2HB ALA 25 2HB ALA 25 -6.371 -7.193 -7.193 461 3HB ALA 25 1HB ALA 25 -5.921 -7.716 -7.716 462 H LEU 26 H LEU 26 -6.049 -8.944 -8.944 463 HA LEU 26 HA LEU 26 -7.164 -11.321 -11.321 464 1HB LEU 26 2HB LEU 26 -8.256 -9.875 -9.875 465 2HB LEU 26 1HB LEU 26 -7.119 -10.562 -10.562 466 HG LEU 26 HG LEU 26 -7.928 -12.861 -12.861 467 1HD1 LEU 26 1HD1 LEU 26 -9.152 -11.495 -11.495 468 2HD1 LEU 26 3HD1 LEU 26 -10.465 -11.501 -11.501 469 3HD1 LEU 26 2HD1 LEU 26 -9.785 -13.025 -13.025 470 1HD2 LEU 26 2HD2 LEU 26 -8.564 -11.699 -11.699 471 2HD2 LEU 26 1HD2 LEU 26 -9.751 -12.857 -12.857 472 3HD2 LEU 26 3HD2 LEU 26 -10.017 -11.128 -11.128 473 H LEU 27 H LEU 27 -4.626 -10.669 -10.669 474 HA LEU 27 HA LEU 27 -4.127 -13.373 -13.373 475 1HB LEU 27 2HB LEU 27 -2.232 -11.012 -11.012 476 2HB LEU 27 1HB LEU 27 -2.005 -12.546 -12.546 477 HG LEU 27 HG LEU 27 -4.508 -10.925 -10.925 478 1HD1 LEU 27 1HD1 LEU 27 -2.432 -9.517 -9.517 479 2HD1 LEU 27 3HD1 LEU 27 -1.990 -10.680 -10.680 480 3HD1 LEU 27 2HD1 LEU 27 -3.475 -9.742 -9.742 481 1HD2 LEU 27 3HD2 LEU 27 -2.950 -12.912 -12.912 482 2HD2 LEU 27 2HD2 LEU 27 -4.451 -13.244 -13.244 483 3HD2 LEU 27 1HD2 LEU 27 -4.446 -12.118 -12.118 484 H GLU 28 H GLU 28 -2.376 -11.170 -11.170 485 HA GLU 28 HA GLU 28 -0.530 -13.038 -13.038 486 1HB GLU 28 2HB GLU 28 -0.410 -10.560 -10.560 487 2HB GLU 28 1HB GLU 28 -1.716 -10.703 -10.703 488 1HG GLU 28 2HG GLU 28 0.010 -10.940 -10.940 489 2HG GLU 28 1HG GLU 28 -0.038 -12.616 -12.616 490 H GLN 29 H GLN 29 -3.739 -12.111 -12.111 491 HA GLN 29 HA GLN 29 -3.811 -13.595 -13.595 492 1HB GLN 29 2HB GLN 29 -5.906 -12.662 -12.662 493 2HB GLN 29 1HB GLN 29 -6.363 -13.788 -13.788 494 1HG GLN 29 2HG GLN 29 -4.707 -11.392 -11.392 495 2HG GLN 29 1HG GLN 29 -6.438 -11.180 -11.180 496 1HE2 GLN 29 2HE2 GLN 29 -5.515 -12.282 -12.282 497 2HE2 GLN 29 1HE2 GLN 29 -4.686 -11.211 -11.211 498 H GLN 30 H GLN 30 -4.214 -14.626 -14.626 499 HA GLN 30 HA GLN 30 -5.073 -17.304 -17.304 500 1HB GLN 30 2HB GLN 30 -4.674 -15.823 -15.823 501 2HB GLN 30 1HB GLN 30 -4.555 -17.583 -17.583 502 1HG GLN 30 2HG GLN 30 -6.855 -16.369 -16.369 503 2HG GLN 30 1HG GLN 30 -6.902 -16.357 -16.357 504 1HE2 GLN 30 2HE2 GLN 30 -7.462 -19.839 -19.839 505 2HE2 GLN 30 1HE2 GLN 30 -7.165 -18.387 -18.387 506 H VAL 31 H VAL 31 -2.175 -15.621 -15.621 507 HA VAL 31 HA VAL 31 -0.586 -17.952 -17.952 508 HB VAL 31 HB VAL 31 0.319 -15.145 -15.145 509 1HG1 VAL 31 2HG1 VAL 31 1.673 -17.628 -17.628 510 2HG1 VAL 31 1HG1 VAL 31 2.241 -16.071 -16.071 511 3HG1 VAL 31 3HG1 VAL 31 2.257 -16.404 -16.404 512 1HG2 VAL 31 2HG2 VAL 31 -1.228 -15.868 -15.868 513 2HG2 VAL 31 1HG2 VAL 31 -0.111 -14.506 -14.506 514 3HG2 VAL 31 3HG2 VAL 31 0.400 -16.057 -16.057 515 H ARG 32 H ARG 32 -1.301 -15.948 -15.948 516 HA ARG 32 HA ARG 32 0.744 -16.844 -16.844 517 1HB ARG 32 2HB ARG 32 -1.139 -14.964 -14.964 518 2HB ARG 32 1HB ARG 32 -1.942 -16.257 -16.257 519 1HG ARG 32 2HG ARG 32 -0.703 -15.418 -15.418 520 2HG ARG 32 1HG ARG 32 0.533 -16.475 -16.475 521 1HD ARG 32 2HD ARG 32 1.113 -14.421 -14.421 522 2HD ARG 32 1HD ARG 32 0.231 -13.495 -13.495 523 HE ARG 32 HE ARG 32 2.852 -14.619 -14.619 524 1HH1 ARG 32 1HH1 ARG 32 -0.079 -13.836 -13.836 525 2HH1 ARG 32 2HH1 ARG 32 0.733 -13.664 -13.664 526 1HH2 ARG 32 1HH2 ARG 32 3.873 -14.385 -14.385 527 2HH2 ARG 32 2HH2 ARG 32 2.953 -13.972 -13.972 528 H ALA 33 H ALA 33 -2.523 -18.067 -18.067 529 HA ALA 33 HA ALA 33 -2.524 -20.103 -20.103 530 1HB ALA 33 1HB ALA 33 -4.495 -19.216 -19.216 531 2HB ALA 33 3HB ALA 33 -3.945 -20.350 -20.350 532 3HB ALA 33 2HB ALA 33 -4.450 -20.944 -20.944 533 H LEU 34 H LEU 34 -2.013 -20.385 -20.385 534 HA LEU 34 HA LEU 34 -1.137 -23.069 -23.069 535 1HB LEU 34 2HB LEU 34 -0.997 -20.841 -20.841 536 2HB LEU 34 1HB LEU 34 0.040 -22.241 -22.241 537 HG LEU 34 HG LEU 34 -2.124 -22.502 -22.502 538 1HD1 LEU 34 2HD1 LEU 34 -0.815 -24.397 -24.397 539 2HD1 LEU 34 1HD1 LEU 34 -2.346 -24.447 -24.447 540 3HD1 LEU 34 3HD1 LEU 34 -2.315 -24.735 -24.735 541 1HD2 LEU 34 2HD2 LEU 34 -3.271 -22.305 -22.305 542 2HD2 LEU 34 1HD2 LEU 34 -3.543 -21.174 -21.174 543 3HD2 LEU 34 3HD2 LEU 34 -4.184 -22.815 -22.815 544 1HN NH2 35 1HT LEU 34 0.490 -23.233 -23.233 545 2HN NH2 35 2HT LEU 34 2.056 -22.616 -22.616 Start of MODEL 25 1 1H ACE 2 1HA ACE 2 5.145 19.521 19.521 2 2H ACE 2 2HA ACE 2 3.827 20.422 20.422 3 3H ACE 2 3HA ACE 2 4.767 19.276 19.276 4 H CYS 3 H CYS 3 4.631 21.629 21.629 5 HA CYS 3 HA CYS 3 7.258 22.871 22.871 6 1HB CYS 3 2HB CYS 3 4.666 24.305 24.305 7 2HB CYS 3 1HB CYS 3 6.256 25.070 25.070 8 H GLY 4 H GLY 4 6.481 20.820 20.820 9 1HA GLY 4 2HA GLY 4 7.683 20.715 20.715 10 2HA GLY 4 1HA GLY 4 6.997 22.296 22.296 11 H GLY 5 H GLY 5 6.655 19.001 19.001 12 1HA GLY 5 2HA GLY 5 5.105 17.994 17.994 13 2HA GLY 5 1HA GLY 5 4.029 19.370 19.370 14 H VAL 6 H VAL 6 3.581 19.577 19.577 15 HA VAL 6 HA VAL 6 1.966 17.261 17.261 16 HB VAL 6 HB VAL 6 2.509 19.663 19.663 17 1HG1 VAL 6 2HG1 VAL 6 0.548 17.391 17.391 18 2HG1 VAL 6 1HG1 VAL 6 0.044 18.956 18.956 19 3HG1 VAL 6 3HG1 VAL 6 1.416 18.110 18.110 20 1HG2 VAL 6 3HG2 VAL 6 1.647 20.182 20.182 21 2HG2 VAL 6 2HG2 VAL 6 0.614 20.723 20.723 22 3HG2 VAL 6 1HG2 VAL 6 0.202 19.264 19.264 23 H GLN 7 H GLN 7 4.995 18.632 18.632 24 HA GLN 7 HA GLN 7 5.307 17.112 17.112 25 1HB GLN 7 2HB GLN 7 6.716 19.119 19.119 26 2HB GLN 7 1HB GLN 7 7.684 17.816 17.816 27 1HG GLN 7 2HG GLN 7 6.924 17.607 17.607 28 2HG GLN 7 1HG GLN 7 8.184 18.760 18.760 29 1HE2 GLN 7 2HE2 GLN 7 9.600 15.265 15.265 30 2HE2 GLN 7 1HE2 GLN 7 8.514 16.194 16.194 31 H ALA 8 H ALA 8 6.066 16.452 16.452 32 HA ALA 8 HA ALA 8 7.439 13.979 13.979 33 1HB ALA 8 1HB ALA 8 6.526 15.421 15.421 34 2HB ALA 8 3HB ALA 8 6.899 13.701 13.701 35 3HB ALA 8 2HB ALA 8 8.136 14.835 14.835 36 H GLU 9 H GLU 9 4.177 14.941 14.941 37 HA GLU 9 HA GLU 9 3.184 12.330 12.330 38 1HB GLU 9 2HB GLU 9 2.123 14.602 14.602 39 2HB GLU 9 1HB GLU 9 1.492 14.596 14.596 40 1HG GLU 9 2HG GLU 9 0.382 12.454 12.454 41 2HG GLU 9 1HG GLU 9 1.073 12.369 12.369 42 H GLU 10 H GLU 10 3.489 14.283 14.283 43 HA GLU 10 HA GLU 10 1.898 12.556 12.556 44 1HB GLU 10 2HB GLU 10 2.527 15.054 15.054 45 2HB GLU 10 1HB GLU 10 4.018 14.401 14.401 46 1HG GLU 10 2HG GLU 10 2.368 12.830 12.830 47 2HG GLU 10 1HG GLU 10 1.200 14.106 14.106 48 H GLN 11 H GLN 11 5.375 13.036 13.036 49 HA GLN 11 HA GLN 11 6.297 11.172 11.172 50 1HB GLN 11 2HB GLN 11 7.712 12.874 12.874 51 2HB GLN 11 1HB GLN 11 7.638 11.838 11.838 52 1HG GLN 11 2HG GLN 11 8.788 10.066 10.066 53 2HG GLN 11 1HG GLN 11 8.565 10.805 10.805 54 1HE2 GLN 11 2HE2 GLN 11 11.374 12.931 12.931 55 2HE2 GLN 11 1HE2 GLN 11 10.024 12.494 12.494 56 H LYS 12 H LYS 12 5.135 10.805 10.805 57 HA LYS 12 HA LYS 12 6.032 8.108 8.108 58 1HB LYS 12 2HB LYS 12 5.245 9.878 9.878 59 2HB LYS 12 1HB LYS 12 3.650 9.201 9.201 60 1HG LYS 12 2HG LYS 12 4.292 7.724 7.724 61 2HG LYS 12 1HG LYS 12 5.038 6.908 6.908 62 1HD LYS 12 2HD LYS 12 6.750 7.062 7.062 63 2HD LYS 12 1HD LYS 12 7.119 8.318 8.318 64 1HE LYS 12 2HE LYS 12 5.596 9.797 9.797 65 2HE LYS 12 1HE LYS 12 6.056 8.590 8.590 66 1HZ LYS 12 3HZ LYS 12 8.412 8.997 8.997 67 2HZ LYS 12 2HZ LYS 12 7.809 10.388 10.388 68 3HZ LYS 12 1HZ LYS 12 7.693 10.228 10.228 69 H LEU 13 H LEU 13 3.086 9.630 9.630 70 HA LEU 13 HA LEU 13 1.502 7.266 7.266 71 1HB LEU 13 2HB LEU 13 1.327 9.965 9.965 72 2HB LEU 13 1HB LEU 13 0.223 8.666 8.666 73 HG LEU 13 HG LEU 13 0.641 9.324 9.324 74 1HD1 LEU 13 2HD1 LEU 13 -0.011 11.362 11.362 75 2HD1 LEU 13 1HD1 LEU 13 -1.601 10.600 10.600 76 3HD1 LEU 13 3HD1 LEU 13 -0.818 11.124 11.124 77 1HD2 LEU 13 1HD2 LEU 13 -0.609 7.282 7.282 78 2HD2 LEU 13 3HD2 LEU 13 -1.610 8.404 8.404 79 3HD2 LEU 13 2HD2 LEU 13 -1.756 8.329 8.329 80 H ILE 14 H ILE 14 3.479 8.974 8.974 81 HA ILE 14 HA ILE 14 2.916 7.232 7.232 82 HB ILE 14 HB ILE 14 5.393 8.917 8.917 83 1HG1 ILE 14 2HG1 ILE 14 2.844 9.588 9.588 84 2HG1 ILE 14 1HG1 ILE 14 3.214 10.163 10.163 85 1HG2 ILE 14 2HG2 ILE 14 4.169 7.672 7.672 86 2HG2 ILE 14 1HG2 ILE 14 5.438 8.897 8.897 87 3HG2 ILE 14 3HG2 ILE 14 5.753 7.324 7.324 88 1HD1 ILE 14 1HD1 ILE 14 5.196 10.589 10.589 89 2HD1 ILE 14 3HD1 ILE 14 3.816 11.675 11.675 90 3HD1 ILE 14 2HD1 ILE 14 4.975 11.515 11.515 91 H SER 15 H SER 15 5.724 7.414 7.414 92 HA SER 15 HA SER 15 7.093 5.180 5.180 93 1HB SER 15 2HB SER 15 8.252 5.140 5.140 94 2HB SER 15 1HB SER 15 8.164 6.766 6.766 95 HG SER 15 HG SER 15 6.992 5.697 5.697 96 H GLU 16 H GLU 16 4.427 5.436 5.436 97 HA GLU 16 HA GLU 16 4.598 2.676 2.676 98 1HB GLU 16 2HB GLU 16 2.690 4.941 4.941 99 2HB GLU 16 1HB GLU 16 2.207 3.290 3.290 100 1HG GLU 16 2HG GLU 16 4.420 3.100 3.100 101 2HG GLU 16 1HG GLU 16 4.544 4.852 4.852 102 H GLU 17 H GLU 17 2.797 4.562 4.562 103 HA GLU 17 HA GLU 17 0.985 2.431 2.431 104 1HB GLU 17 2HB GLU 17 0.529 4.909 4.909 105 2HB GLU 17 1HB GLU 17 1.652 4.851 4.851 106 1HG GLU 17 2HG GLU 17 -0.473 2.767 2.767 107 2HG GLU 17 1HG GLU 17 -0.979 4.411 4.411 108 H ASP 18 H ASP 18 4.015 3.718 3.718 109 HA ASP 18 HA ASP 18 4.067 2.170 2.170 110 1HB ASP 18 2HB ASP 18 5.538 4.239 4.239 111 2HB ASP 18 1HB ASP 18 6.621 2.943 2.943 112 H LEU 19 H LEU 19 5.404 1.691 1.691 113 HA LEU 19 HA LEU 19 6.812 -0.699 -0.699 114 1HB LEU 19 2HB LEU 19 6.736 0.878 0.878 115 2HB LEU 19 1HB LEU 19 5.537 -0.301 -0.301 116 HG LEU 19 HG LEU 19 7.300 -2.074 -2.074 117 1HD1 LEU 19 1HD1 LEU 19 8.671 -0.025 -0.025 118 2HD1 LEU 19 3HD1 LEU 19 9.275 0.075 0.075 119 3HD1 LEU 19 2HD1 LEU 19 9.506 -1.403 -1.403 120 1HD2 LEU 19 2HD2 LEU 19 6.580 -1.431 -1.431 121 2HD2 LEU 19 1HD2 LEU 19 8.203 -2.106 -2.106 122 3HD2 LEU 19 3HD2 LEU 19 7.985 -0.366 -0.366 123 H LEU 20 H LEU 20 3.455 -0.036 -0.036 124 HA LEU 20 HA LEU 20 2.684 -2.721 -2.721 125 1HB LEU 20 2HB LEU 20 1.263 -0.171 -0.171 126 2HB LEU 20 1HB LEU 20 0.368 -1.677 -1.677 127 HG LEU 20 HG LEU 20 1.949 -1.095 -1.095 128 1HD1 LEU 20 3HD1 LEU 20 -0.972 -0.480 -0.480 129 2HD1 LEU 20 2HD1 LEU 20 -0.171 -0.341 -0.341 130 3HD1 LEU 20 1HD1 LEU 20 0.301 0.717 0.717 131 1HD2 LEU 20 2HD2 LEU 20 1.155 -3.438 -3.438 132 2HD2 LEU 20 1HD2 LEU 20 0.600 -2.840 -2.840 133 3HD2 LEU 20 3HD2 LEU 20 -0.492 -2.832 -2.832 134 H ARG 21 H ARG 21 2.933 -0.801 -0.801 135 HA ARG 21 HA ARG 21 1.500 -2.509 -2.509 136 1HB ARG 21 2HB ARG 21 3.762 -0.572 -0.572 137 2HB ARG 21 1HB ARG 21 2.893 -1.420 -1.420 138 1HG ARG 21 2HG ARG 21 0.750 -0.483 -0.483 139 2HG ARG 21 1HG ARG 21 1.835 0.626 0.626 140 1HD ARG 21 2HD ARG 21 1.574 0.300 0.300 141 2HD ARG 21 1HD ARG 21 1.012 1.671 1.671 142 HE ARG 21 HE ARG 21 3.835 1.163 1.163 143 1HH1 ARG 21 1HH1 ARG 21 1.413 2.714 2.714 144 2HH1 ARG 21 2HH1 ARG 21 2.520 3.880 3.880 145 1HH2 ARG 21 1HH2 ARG 21 5.246 2.702 2.702 146 2HH2 ARG 21 2HH2 ARG 21 4.672 3.874 3.874 147 H LYS 22 H LYS 22 4.972 -2.297 -2.297 148 HA LYS 22 HA LYS 22 5.786 -4.421 -4.421 149 1HB LYS 22 2HB LYS 22 7.018 -3.180 -3.180 150 2HB LYS 22 1HB LYS 22 7.793 -4.500 -4.500 151 1HG LYS 22 2HG LYS 22 8.276 -3.191 -3.191 152 2HG LYS 22 1HG LYS 22 6.828 -2.203 -2.203 153 1HD LYS 22 2HD LYS 22 8.568 -0.730 -0.730 154 2HD LYS 22 1HD LYS 22 7.985 -1.317 -1.317 155 1HE LYS 22 2HE LYS 22 10.140 -2.887 -2.887 156 2HE LYS 22 1HE LYS 22 10.586 -1.341 -1.341 157 1HZ LYS 22 3HZ LYS 22 9.392 -2.140 -2.140 158 2HZ LYS 22 2HZ LYS 22 9.341 -3.679 -3.679 159 3HZ LYS 22 1HZ LYS 22 10.836 -2.952 -2.952 160 H ARG 23 H ARG 23 4.671 -4.301 -4.301 161 HA ARG 23 HA ARG 23 5.285 -7.008 -7.008 162 1HB ARG 23 2HB ARG 23 4.778 -5.142 -5.142 163 2HB ARG 23 1HB ARG 23 3.078 -5.350 -5.350 164 1HG ARG 23 2HG ARG 23 3.471 -6.707 -6.707 165 2HG ARG 23 1HG ARG 23 3.349 -7.809 -7.809 166 1HD ARG 23 2HD ARG 23 5.741 -8.029 -8.029 167 2HD ARG 23 1HD ARG 23 5.983 -6.733 -6.733 168 HE ARG 23 HE ARG 23 4.506 -8.583 -8.583 169 1HH1 ARG 23 1HH1 ARG 23 7.501 -8.701 -8.701 170 2HH1 ARG 23 2HH1 ARG 23 8.161 -9.980 -9.980 171 1HH2 ARG 23 1HH2 ARG 23 5.405 -10.250 -10.250 172 2HH2 ARG 23 2HH2 ARG 23 6.987 -10.850 -10.850 173 H ARG 24 H ARG 24 2.496 -5.392 -5.392 174 HA ARG 24 HA ARG 24 0.654 -7.524 -7.524 175 1HB ARG 24 2HB ARG 24 0.377 -4.997 -4.997 176 2HB ARG 24 1HB ARG 24 0.605 -5.704 -5.704 177 1HG ARG 24 2HG ARG 24 -1.337 -6.972 -6.972 178 2HG ARG 24 1HG ARG 24 -1.312 -7.017 -7.017 179 1HD ARG 24 2HD ARG 24 -3.095 -5.541 -5.541 180 2HD ARG 24 1HD ARG 24 -1.774 -4.522 -4.522 181 HE ARG 24 HE ARG 24 -1.593 -3.657 -3.657 182 1HH1 ARG 24 1HH1 ARG 24 -3.501 -6.593 -6.593 183 2HH1 ARG 24 2HH1 ARG 24 -3.960 -6.390 -6.390 184 1HH2 ARG 24 1HH2 ARG 24 -2.218 -3.433 -3.433 185 2HH2 ARG 24 2HH2 ARG 24 -3.241 -4.617 -4.617 186 H GLU 25 H GLU 25 3.206 -6.760 -6.760 187 HA GLU 25 HA GLU 25 2.436 -8.729 -8.729 188 1HB GLU 25 2HB GLU 25 4.990 -7.177 -7.177 189 2HB GLU 25 1HB GLU 25 4.786 -8.332 -8.332 190 1HG GLU 25 2HG GLU 25 2.802 -7.061 -7.061 191 2HG GLU 25 1HG GLU 25 3.069 -5.882 -5.882 192 H GLN 26 H GLN 26 4.997 -8.549 -8.549 193 HA GLN 26 HA GLN 26 6.008 -11.163 -11.163 194 1HB GLN 26 2HB GLN 26 6.140 -9.371 -9.371 195 2HB GLN 26 1HB GLN 26 7.024 -10.889 -10.889 196 1HG GLN 26 2HG GLN 26 7.747 -9.753 -9.753 197 2HG GLN 26 1HG GLN 26 7.461 -8.287 -8.287 198 1HE2 GLN 26 2HE2 GLN 26 9.952 -9.503 -9.503 199 2HE2 GLN 26 1HE2 GLN 26 8.291 -9.156 -9.156 200 H LEU 27 H LEU 27 3.491 -9.869 -9.869 201 HA LEU 27 HA LEU 27 3.064 -12.169 -12.169 202 1HB LEU 27 2HB LEU 27 1.447 -9.757 -9.757 203 2HB LEU 27 1HB LEU 27 0.628 -11.126 -11.126 204 HG LEU 27 HG LEU 27 3.135 -9.840 -9.840 205 1HD1 LEU 27 2HD1 LEU 27 0.209 -9.427 -9.427 206 2HD1 LEU 27 1HD1 LEU 27 1.522 -8.950 -8.950 207 3HD1 LEU 27 3HD1 LEU 27 1.374 -8.206 -8.206 208 1HD2 LEU 27 3HD2 LEU 27 1.243 -12.008 -12.008 209 2HD2 LEU 27 2HD2 LEU 27 3.005 -12.033 -12.033 210 3HD2 LEU 27 1HD2 LEU 27 2.172 -11.086 -11.086 211 H LYS 28 H LYS 28 1.740 -11.142 -11.142 212 HA LYS 28 HA LYS 28 -0.138 -13.279 -13.279 213 1HB LYS 28 2HB LYS 28 0.153 -10.979 -10.979 214 2HB LYS 28 1HB LYS 28 1.013 -12.046 -12.046 215 1HG LYS 28 2HG LYS 28 -0.953 -13.570 -13.570 216 2HG LYS 28 1HG LYS 28 -1.817 -12.436 -12.436 217 1HD LYS 28 2HD LYS 28 -1.083 -10.719 -10.719 218 2HD LYS 28 1HD LYS 28 -1.096 -12.194 -12.194 219 1HE LYS 28 2HE LYS 28 -3.390 -11.132 -11.132 220 2HE LYS 28 1HE LYS 28 -3.303 -11.142 -11.142 221 1HZ LYS 28 1HZ LYS 28 -2.978 -13.641 -13.641 222 2HZ LYS 28 3HZ LYS 28 -3.547 -13.436 -13.436 223 3HZ LYS 28 2HZ LYS 28 -4.537 -13.022 -13.022 224 H HIS 29 H HIS 29 3.234 -12.848 -12.848 225 HA HIS 29 HA HIS 29 3.529 -15.062 -15.062 226 1HB HIS 29 2HB HIS 29 5.397 -13.446 -13.446 227 2HB HIS 29 1HB HIS 29 5.975 -14.957 -14.957 228 HD1 HIS 29 HD1 HIS 29 5.377 -15.150 -15.150 229 HD2 HIS 29 HD2 HIS 29 5.602 -11.333 -11.333 230 HE1 HIS 29 HE1 HIS 29 5.691 -13.545 -13.545 231 H LYS 30 H LYS 30 3.863 -14.741 -14.741 232 HA LYS 30 HA LYS 30 4.744 -17.374 -17.374 233 1HB LYS 30 2HB LYS 30 3.405 -15.249 -15.249 234 2HB LYS 30 1HB LYS 30 3.590 -16.875 -16.875 235 1HG LYS 30 2HG LYS 30 5.902 -16.747 -16.747 236 2HG LYS 30 1HG LYS 30 5.966 -15.579 -15.579 237 1HD LYS 30 2HD LYS 30 5.188 -13.803 -13.803 238 2HD LYS 30 1HD LYS 30 4.871 -14.941 -14.941 239 1HE LYS 30 2HE LYS 30 6.951 -14.099 -14.099 240 2HE LYS 30 1HE LYS 30 7.423 -15.528 -15.528 241 1HZ LYS 30 1HZ LYS 30 7.115 -12.896 -12.896 242 2HZ LYS 30 3HZ LYS 30 8.568 -13.340 -13.340 243 3HZ LYS 30 2HZ LYS 30 7.972 -14.256 -14.256 244 H LEU 31 H LEU 31 1.484 -15.946 -15.946 245 HA LEU 31 HA LEU 31 0.137 -18.352 -18.352 246 1HB LEU 31 2HB LEU 31 -0.612 -15.730 -15.730 247 2HB LEU 31 1HB LEU 31 -1.364 -16.372 -16.372 248 HG LEU 31 HG LEU 31 -2.909 -16.536 -16.536 249 1HD1 LEU 31 3HD1 LEU 31 -2.842 -18.335 -18.335 250 2HD1 LEU 31 2HD1 LEU 31 -1.844 -19.292 -19.292 251 3HD1 LEU 31 1HD1 LEU 31 -3.494 -18.867 -18.867 252 1HD2 LEU 31 3HD2 LEU 31 -0.859 -16.801 -16.801 253 2HD2 LEU 31 2HD2 LEU 31 -2.390 -17.580 -17.580 254 3HD2 LEU 31 1HD2 LEU 31 -1.080 -18.524 -18.524 255 H GLU 32 H GLU 32 1.023 -16.823 -16.823 256 HA GLU 32 HA GLU 32 -0.489 -18.532 -18.532 257 1HB GLU 32 2HB GLU 32 0.519 -16.323 -16.323 258 2HB GLU 32 1HB GLU 32 2.095 -17.117 -17.117 259 1HG GLU 32 2HG GLU 32 1.511 -18.517 -18.517 260 2HG GLU 32 1HG GLU 32 -0.218 -18.278 -18.278 261 H GLN 33 H GLN 33 2.957 -18.531 -18.531 262 HA GLN 33 HA GLN 33 3.638 -20.909 -20.909 263 1HB GLN 33 2HB GLN 33 5.119 -19.057 -19.057 264 2HB GLN 33 1HB GLN 33 5.047 -20.219 -20.219 265 1HG GLN 33 2HG GLN 33 6.926 -20.959 -20.959 266 2HG GLN 33 1HG GLN 33 5.654 -21.964 -21.964 267 1HE2 GLN 33 2HE2 GLN 33 6.535 -20.816 -20.816 268 2HE2 GLN 33 1HE2 GLN 33 6.174 -22.134 -22.134 269 H LEU 34 H LEU 34 3.325 -20.467 -20.467 270 HA LEU 34 HA LEU 34 3.050 -23.282 -23.282 271 1HB LEU 34 2HB LEU 34 2.910 -20.814 -20.814 272 2HB LEU 34 1HB LEU 34 2.247 -22.320 -22.320 273 HG LEU 34 HG LEU 34 4.558 -23.297 -23.297 274 1HD1 LEU 34 3HD1 LEU 34 5.066 -20.872 -20.872 275 2HD1 LEU 34 2HD1 LEU 34 5.433 -20.549 -20.549 276 3HD1 LEU 34 1HD1 LEU 34 6.346 -21.775 -21.775 277 1HD2 LEU 34 1HD2 LEU 34 3.737 -23.348 -23.348 278 2HD2 LEU 34 3HD2 LEU 34 5.460 -22.982 -22.982 279 3HD2 LEU 34 2HD2 LEU 34 4.297 -21.690 -21.690 280 1HN NH2 35 1HT LEU 34 1.046 -24.155 -24.155 281 2HN NH2 35 2HT LEU 34 -0.472 -23.635 -23.635 282 1H ACE 2 1HA ACE 2 4.462 27.307 27.307 283 2H ACE 2 2HA ACE 2 3.173 26.637 26.637 284 3H ACE 2 3HA ACE 2 4.851 26.517 26.517 285 H CYS 3 H CYS 3 2.738 25.607 25.607 286 HA CYS 3 HA CYS 3 4.471 23.373 23.373 287 1HB CYS 3 2HB CYS 3 1.785 24.168 24.168 288 2HB CYS 3 1HB CYS 3 2.909 22.993 22.993 289 H GLY 4 H GLY 4 4.372 21.620 21.620 290 1HA GLY 4 2HA GLY 4 1.913 20.881 20.881 291 2HA GLY 4 1HA GLY 4 3.479 20.093 20.093 292 H GLY 5 H GLY 5 0.899 18.835 18.835 293 1HA GLY 5 2HA GLY 5 0.781 16.665 16.665 294 2HA GLY 5 1HA GLY 5 1.425 17.459 17.459 295 H MET 6 H MET 6 0.089 18.988 18.988 296 HA MET 6 HA MET 6 -1.879 19.667 19.667 297 1HB MET 6 2HB MET 6 -3.014 19.180 19.180 298 2HB MET 6 1HB MET 6 -3.806 20.078 20.078 299 1HG MET 6 2HG MET 6 -1.587 21.480 21.480 300 2HG MET 6 1HG MET 6 -1.381 20.825 20.825 301 1HE MET 6 2HE MET 6 -1.891 22.028 22.028 302 2HE MET 6 1HE MET 6 -2.870 23.491 23.491 303 3HE MET 6 3HE MET 6 -1.434 23.447 23.447 304 H ARG 7 H ARG 7 -4.219 18.934 18.934 305 HA ARG 7 HA ARG 7 -4.157 16.229 16.229 306 1HB ARG 7 2HB ARG 7 -6.590 16.607 16.607 307 2HB ARG 7 1HB ARG 7 -5.505 17.801 17.801 308 1HG ARG 7 2HG ARG 7 -6.190 19.484 19.484 309 2HG ARG 7 1HG ARG 7 -6.641 18.352 18.352 310 1HD ARG 7 2HD ARG 7 -8.651 19.331 19.331 311 2HD ARG 7 1HD ARG 7 -8.573 17.608 17.608 312 HE ARG 7 HE ARG 7 -7.352 18.840 18.840 313 1HH1 ARG 7 1HH1 ARG 7 -10.485 19.016 19.016 314 2HH1 ARG 7 2HH1 ARG 7 -11.311 19.435 19.435 315 1HH2 ARG 7 1HH2 ARG 7 -8.469 19.387 19.387 316 2HH2 ARG 7 2HH2 ARG 7 -10.182 19.644 19.644 317 H ARG 8 H ARG 8 -5.286 17.781 17.781 318 HA ARG 8 HA ARG 8 -7.079 15.829 15.829 319 1HB ARG 8 2HB ARG 8 -5.236 17.666 17.666 320 2HB ARG 8 1HB ARG 8 -6.544 16.724 16.724 321 1HG ARG 8 2HG ARG 8 -8.204 17.902 17.902 322 2HG ARG 8 1HG ARG 8 -6.970 18.683 18.683 323 1HD ARG 8 2HD ARG 8 -6.276 20.089 20.089 324 2HD ARG 8 1HD ARG 8 -6.985 19.056 19.056 325 HE ARG 8 HE ARG 8 -9.137 19.909 19.909 326 1HH1 ARG 8 1HH1 ARG 8 -6.513 21.507 21.507 327 2HH1 ARG 8 2HH1 ARG 8 -7.449 22.917 22.917 328 1HH2 ARG 8 1HH2 ARG 8 -10.323 21.764 21.764 329 2HH2 ARG 8 2HH2 ARG 8 -9.588 23.063 23.063 330 H LYS 9 H LYS 9 -3.599 16.226 16.226 331 HA LYS 9 HA LYS 9 -3.321 13.881 13.881 332 1HB LYS 9 2HB LYS 9 -1.656 15.776 15.776 333 2HB LYS 9 1HB LYS 9 -1.169 15.131 15.131 334 1HG LYS 9 2HG LYS 9 0.342 14.043 14.043 335 2HG LYS 9 1HG LYS 9 -0.969 12.864 12.864 336 1HD LYS 9 2HD LYS 9 -0.550 13.063 13.063 337 2HD LYS 9 1HD LYS 9 -1.878 14.200 14.200 338 1HE LYS 9 2HE LYS 9 -0.187 16.031 16.031 339 2HE LYS 9 1HE LYS 9 1.075 14.870 14.870 340 1HZ LYS 9 1HZ LYS 9 -0.165 14.449 14.449 341 2HZ LYS 9 3HZ LYS 9 -1.188 15.746 15.746 342 3HZ LYS 9 2HZ LYS 9 0.469 16.020 16.020 343 H ASN 10 H ASN 10 -3.098 14.492 14.492 344 HA ASN 10 HA ASN 10 -2.082 11.922 11.922 345 1HB ASN 10 2HB ASN 10 -3.684 13.867 13.867 346 2HB ASN 10 1HB ASN 10 -2.721 12.518 12.518 347 1HD2 ASN 10 2HD2 ASN 10 -0.780 15.834 15.834 348 2HD2 ASN 10 1HD2 ASN 10 -2.374 15.523 15.523 349 H ASP 11 H ASP 11 -5.295 13.263 13.263 350 HA ASP 11 HA ASP 11 -6.784 11.169 11.169 351 1HB ASP 11 2HB ASP 11 -7.606 13.486 13.486 352 2HB ASP 11 1HB ASP 11 -7.737 12.753 12.753 353 H THR 12 H THR 12 -5.349 11.586 11.586 354 HA THR 12 HA THR 12 -6.677 9.356 9.356 355 HB THR 12 HB THR 12 -4.024 10.458 10.458 356 HG1 THR 12 HG1 THR 12 -5.137 12.116 12.116 357 1HG2 THR 12 2HG2 THR 12 -5.452 8.462 8.462 358 2HG2 THR 12 1HG2 THR 12 -6.348 9.793 9.793 359 3HG2 THR 12 3HG2 THR 12 -4.620 9.616 9.616 360 H HIS 13 H HIS 13 -3.703 9.831 9.831 361 HA HIS 13 HA HIS 13 -2.563 7.274 7.274 362 1HB HIS 13 2HB HIS 13 -2.014 9.268 9.268 363 2HB HIS 13 1HB HIS 13 -1.098 7.775 7.775 364 HD1 HIS 13 HD1 HIS 13 -0.268 7.511 7.511 365 HD2 HIS 13 HD2 HIS 13 -0.808 11.339 11.339 366 HE1 HIS 13 HE1 HIS 13 1.033 9.087 9.087 367 H GLN 14 H GLN 14 -4.705 8.528 8.528 368 HA GLN 14 HA GLN 14 -4.551 6.323 6.323 369 1HB GLN 14 2HB GLN 14 -5.654 8.743 8.743 370 2HB GLN 14 1HB GLN 14 -7.098 7.849 7.849 371 1HG GLN 14 2HG GLN 14 -6.875 6.333 6.333 372 2HG GLN 14 1HG GLN 14 -5.265 6.942 6.942 373 1HE2 GLN 14 2HE2 GLN 14 -7.958 8.566 8.566 374 2HE2 GLN 14 1HE2 GLN 14 -7.692 6.940 6.940 375 H GLN 15 H GLN 15 -6.754 7.125 7.125 376 HA GLN 15 HA GLN 15 -8.477 4.906 4.906 377 1HB GLN 15 2HB GLN 15 -8.582 7.073 7.073 378 2HB GLN 15 1HB GLN 15 -7.891 5.958 5.958 379 1HG GLN 15 2HG GLN 15 -9.782 4.660 4.660 380 2HG GLN 15 1HG GLN 15 -10.182 4.943 4.943 381 1HE2 GLN 15 2HE2 GLN 15 -12.151 7.042 7.042 382 2HE2 GLN 15 1HE2 GLN 15 -11.376 5.559 5.559 383 H ASP 16 H ASP 16 -5.693 5.399 5.399 384 HA ASP 16 HA ASP 16 -5.701 2.804 2.804 385 1HB ASP 16 2HB ASP 16 -4.330 5.021 5.021 386 2HB ASP 16 1HB ASP 16 -3.097 4.203 4.203 387 H ILE 17 H ILE 17 -4.099 4.171 4.171 388 HA ILE 17 HA ILE 17 -2.496 1.947 1.947 389 HB ILE 17 HB ILE 17 -3.597 4.293 4.293 390 1HG1 ILE 17 2HG1 ILE 17 -0.751 3.334 3.334 391 2HG1 ILE 17 1HG1 ILE 17 -1.549 4.319 4.319 392 1HG2 ILE 17 3HG2 ILE 17 -2.281 1.847 1.847 393 2HG2 ILE 17 2HG2 ILE 17 -2.110 3.432 3.432 394 3HG2 ILE 17 1HG2 ILE 17 -3.709 2.712 2.712 395 1HD1 ILE 17 3HD1 ILE 17 -2.144 5.887 5.887 396 2HD1 ILE 17 2HD1 ILE 17 -0.829 5.048 5.048 397 3HD1 ILE 17 1HD1 ILE 17 -0.511 5.938 5.938 398 H ASP 18 H ASP 18 -5.372 2.994 2.994 399 HA ASP 18 HA ASP 18 -5.861 0.770 0.770 400 1HB ASP 18 2HB ASP 18 -7.573 2.931 2.931 401 2HB ASP 18 1HB ASP 18 -8.424 1.491 1.491 402 H ASP 19 H ASP 19 -6.534 1.185 1.185 403 HA ASP 19 HA ASP 19 -8.211 -1.132 -1.132 404 1HB ASP 19 2HB ASP 19 -8.031 0.891 0.891 405 2HB ASP 19 1HB ASP 19 -6.597 0.082 0.082 406 H LEU 20 H LEU 20 -4.789 -0.409 -0.409 407 HA LEU 20 HA LEU 20 -4.083 -2.996 -2.996 408 1HB LEU 20 2HB LEU 20 -2.409 -0.813 -0.813 409 2HB LEU 20 1HB LEU 20 -1.746 -2.274 -2.274 410 HG LEU 20 HG LEU 20 -3.646 -0.535 -0.535 411 1HD1 LEU 20 3HD1 LEU 20 -0.654 -0.150 -0.150 412 2HD1 LEU 20 2HD1 LEU 20 -1.640 0.630 0.630 413 3HD1 LEU 20 1HD1 LEU 20 -1.912 0.996 0.996 414 1HD2 LEU 20 1HD2 LEU 20 -1.421 -2.483 -2.483 415 2HD2 LEU 20 3HD2 LEU 20 -3.144 -2.672 -2.672 416 3HD2 LEU 20 2HD2 LEU 20 -2.204 -1.470 -1.470 417 H LYS 21 H LYS 21 -3.970 -1.445 -1.445 418 HA LYS 21 HA LYS 21 -2.710 -3.548 -3.548 419 1HB LYS 21 2HB LYS 21 -3.369 -1.069 -1.069 420 2HB LYS 21 1HB LYS 21 -4.773 -1.900 -1.900 421 1HG LYS 21 2HG LYS 21 -3.332 -2.099 -2.099 422 2HG LYS 21 1HG LYS 21 -2.893 -3.562 -3.562 423 1HD LYS 21 2HD LYS 21 -0.926 -2.614 -2.614 424 2HD LYS 21 1HD LYS 21 -1.493 -0.964 -0.964 425 1HE LYS 21 2HE LYS 21 -1.233 -1.178 -1.178 426 2HE LYS 21 1HE LYS 21 -0.910 -2.907 -2.907 427 1HZ LYS 21 3HZ LYS 21 0.785 -0.854 -0.854 428 2HZ LYS 21 2HZ LYS 21 1.089 -1.439 -1.439 429 3HZ LYS 21 1HZ LYS 21 1.134 -2.496 -2.496 430 H ARG 22 H ARG 22 -6.057 -2.950 -2.950 431 HA ARG 22 HA ARG 22 -7.287 -4.869 -4.869 432 1HB ARG 22 2HB ARG 22 -8.483 -3.095 -3.095 433 2HB ARG 22 1HB ARG 22 -8.193 -4.062 -4.062 434 1HG ARG 22 2HG ARG 22 -10.358 -4.712 -4.712 435 2HG ARG 22 1HG ARG 22 -9.294 -6.002 -6.002 436 1HD ARG 22 2HD ARG 22 -9.129 -4.415 -4.415 437 2HD ARG 22 1HD ARG 22 -10.706 -3.887 -3.887 438 HE ARG 22 HE ARG 22 -10.620 -6.719 -6.719 439 1HH1 ARG 22 1HH1 ARG 22 -10.722 -3.971 -3.971 440 2HH1 ARG 22 2HH1 ARG 22 -11.524 -4.847 -4.847 441 1HH2 ARG 22 1HH2 ARG 22 -11.665 -7.824 -7.824 442 2HH2 ARG 22 2HH2 ARG 22 -12.054 -7.011 -7.011 443 H GLN 23 H GLN 23 -6.374 -5.109 -5.109 444 HA GLN 23 HA GLN 23 -6.934 -7.869 -7.869 445 1HB GLN 23 2HB GLN 23 -6.413 -6.015 -6.015 446 2HB GLN 23 1HB GLN 23 -4.765 -6.619 -6.619 447 1HG GLN 23 2HG GLN 23 -6.059 -8.973 -8.973 448 2HG GLN 23 1HG GLN 23 -7.171 -7.978 -7.978 449 1HE2 GLN 23 2HE2 GLN 23 -4.280 -9.331 -9.331 450 2HE2 GLN 23 1HE2 GLN 23 -5.264 -10.106 -10.106 451 H ASN 24 H ASN 24 -3.880 -6.135 -6.135 452 HA ASN 24 HA ASN 24 -2.219 -8.409 -8.409 453 1HB ASN 24 2HB ASN 24 -1.893 -5.743 -5.743 454 2HB ASN 24 1HB ASN 24 -0.624 -6.945 -6.945 455 1HD2 ASN 24 2HD2 ASN 24 0.082 -4.968 -4.968 456 2HD2 ASN 24 1HD2 ASN 24 0.542 -5.254 -5.254 457 H ALA 25 H ALA 25 -4.256 -6.815 -6.815 458 HA ALA 25 HA ALA 25 -3.239 -8.016 -8.016 459 1HB ALA 25 2HB ALA 25 -6.004 -7.012 -7.012 460 2HB ALA 25 1HB ALA 25 -5.565 -7.603 -7.603 461 3HB ALA 25 3HB ALA 25 -4.756 -6.185 -6.185 462 H LEU 26 H LEU 26 -5.463 -9.160 -9.160 463 HA LEU 26 HA LEU 26 -6.272 -11.492 -11.492 464 1HB LEU 26 2HB LEU 26 -7.402 -10.158 -10.158 465 2HB LEU 26 1HB LEU 26 -6.639 -11.501 -11.501 466 HG LEU 26 HG LEU 26 -8.931 -12.095 -12.095 467 1HD1 LEU 26 1HD1 LEU 26 -6.956 -13.760 -13.760 468 2HD1 LEU 26 3HD1 LEU 26 -7.106 -13.595 -13.595 469 3HD1 LEU 26 2HD1 LEU 26 -8.459 -14.214 -14.214 470 1HD2 LEU 26 2HD2 LEU 26 -8.582 -10.529 -10.529 471 2HD2 LEU 26 1HD2 LEU 26 -9.802 -11.801 -11.801 472 3HD2 LEU 26 3HD2 LEU 26 -8.255 -12.098 -12.098 473 H LEU 27 H LEU 27 -3.904 -10.690 -10.690 474 HA LEU 27 HA LEU 27 -3.180 -13.380 -13.380 475 1HB LEU 27 2HB LEU 27 -1.980 -10.681 -10.681 476 2HB LEU 27 1HB LEU 27 -0.995 -12.120 -12.120 477 HG LEU 27 HG LEU 27 -3.259 -12.898 -12.898 478 1HD1 LEU 27 3HD1 LEU 27 -3.243 -9.898 -9.898 479 2HD1 LEU 27 2HD1 LEU 27 -3.807 -10.724 -10.724 480 3HD1 LEU 27 1HD1 LEU 27 -4.609 -11.007 -11.007 481 1HD2 LEU 27 1HD2 LEU 27 -0.856 -12.711 -12.711 482 2HD2 LEU 27 3HD2 LEU 27 -2.115 -12.435 -12.435 483 3HD2 LEU 27 2HD2 LEU 27 -1.257 -11.067 -11.067 484 H GLU 28 H GLU 28 -1.616 -10.875 -10.875 485 HA GLU 28 HA GLU 28 0.503 -12.453 -12.453 486 1HB GLU 28 2HB GLU 28 -0.851 -10.283 -10.283 487 2HB GLU 28 1HB GLU 28 0.834 -10.781 -10.781 488 1HG GLU 28 2HG GLU 28 0.226 -10.056 -10.056 489 2HG GLU 28 1HG GLU 28 -0.370 -8.774 -8.774 490 H GLN 29 H GLN 29 -2.760 -11.914 -11.914 491 HA GLN 29 HA GLN 29 -2.551 -13.263 -13.263 492 1HB GLN 29 2HB GLN 29 -4.511 -11.881 -11.881 493 2HB GLN 29 1HB GLN 29 -4.995 -13.242 -13.242 494 1HG GLN 29 2HG GLN 29 -5.540 -14.582 -14.582 495 2HG GLN 29 1HG GLN 29 -4.428 -13.742 -13.742 496 1HE2 GLN 29 2HE2 GLN 29 -6.774 -10.918 -10.918 497 2HE2 GLN 29 1HE2 GLN 29 -5.136 -11.139 -11.139 498 H GLN 30 H GLN 30 -2.951 -14.472 -14.472 499 HA GLN 30 HA GLN 30 -3.413 -17.205 -17.205 500 1HB GLN 30 2HB GLN 30 -4.467 -16.062 -16.062 501 2HB GLN 30 1HB GLN 30 -2.928 -16.468 -16.468 502 1HG GLN 30 2HG GLN 30 -4.207 -18.376 -18.376 503 2HG GLN 30 1HG GLN 30 -3.345 -18.842 -18.842 504 1HE2 GLN 30 2HE2 GLN 30 -6.310 -19.289 -19.289 505 2HE2 GLN 30 1HE2 GLN 30 -4.650 -19.608 -19.608 506 H VAL 31 H VAL 31 -0.934 -15.250 -15.250 507 HA VAL 31 HA VAL 31 0.890 -17.363 -17.363 508 HB VAL 31 HB VAL 31 1.477 -14.429 -14.429 509 1HG1 VAL 31 2HG1 VAL 31 3.043 -16.714 -16.714 510 2HG1 VAL 31 1HG1 VAL 31 3.392 -15.039 -15.039 511 3HG1 VAL 31 3HG1 VAL 31 3.548 -15.573 -15.573 512 1HG2 VAL 31 3HG2 VAL 31 -0.170 -15.472 -15.472 513 2HG2 VAL 31 2HG2 VAL 31 0.754 -13.981 -13.981 514 3HG2 VAL 31 1HG2 VAL 31 1.391 -15.495 -15.495 515 H ARG 32 H ARG 32 0.382 -15.231 -15.231 516 HA ARG 32 HA ARG 32 2.703 -15.985 -15.985 517 1HB ARG 32 2HB ARG 32 0.103 -14.672 -14.672 518 2HB ARG 32 1HB ARG 32 1.156 -15.243 -15.243 519 1HG ARG 32 2HG ARG 32 2.993 -13.991 -13.991 520 2HG ARG 32 1HG ARG 32 1.573 -13.029 -13.029 521 1HD ARG 32 2HD ARG 32 2.204 -11.883 -11.883 522 2HD ARG 32 1HD ARG 32 1.235 -13.131 -13.131 523 HE ARG 32 HE ARG 32 3.966 -13.949 -13.949 524 1HH1 ARG 32 1HH1 ARG 32 1.820 -11.979 -11.979 525 2HH1 ARG 32 2HH1 ARG 32 2.815 -12.083 -12.083 526 1HH2 ARG 32 1HH2 ARG 32 5.233 -14.060 -14.060 527 2HH2 ARG 32 2HH2 ARG 32 4.732 -13.251 -13.251 528 H ALA 33 H ALA 33 -0.520 -17.341 -17.341 529 HA ALA 33 HA ALA 33 -0.307 -19.151 -19.151 530 1HB ALA 33 1HB ALA 33 -2.089 -19.166 -19.166 531 2HB ALA 33 3HB ALA 33 -2.235 -20.311 -20.311 532 3HB ALA 33 2HB ALA 33 -2.503 -18.589 -18.589 533 H LEU 34 H LEU 34 0.442 -19.317 -19.317 534 HA LEU 34 HA LEU 34 1.136 -22.140 -22.140 535 1HB LEU 34 2HB LEU 34 1.200 -20.075 -20.075 536 2HB LEU 34 1HB LEU 34 1.926 -21.671 -21.671 537 HG LEU 34 HG LEU 34 -0.906 -21.380 -21.380 538 1HD1 LEU 34 3HD1 LEU 34 0.166 -21.052 -21.052 539 2HD1 LEU 34 2HD1 LEU 34 -1.334 -21.957 -21.957 540 3HD1 LEU 34 1HD1 LEU 34 -1.229 -20.286 -20.286 541 1HD2 LEU 34 1HD2 LEU 34 0.831 -23.527 -23.527 542 2HD2 LEU 34 3HD2 LEU 34 -0.185 -23.593 -23.593 543 3HD2 LEU 34 2HD2 LEU 34 -0.922 -23.633 -23.633 544 1HN NH2 35 1HT LEU 34 3.161 -22.816 -22.816 545 2HN NH2 35 2HT LEU 34 4.577 -21.883 -21.883 Start of MODEL 26 1 1H ACE 2 1HA ACE 2 1.286 26.748 26.748 2 2H ACE 2 2HA ACE 2 2.557 27.177 27.177 3 3H ACE 2 3HA ACE 2 2.841 27.340 27.340 4 H CYS 3 H CYS 3 1.281 24.745 24.745 5 HA CYS 3 HA CYS 3 1.761 22.514 22.514 6 1HB CYS 3 2HB CYS 3 3.058 23.102 23.102 7 2HB CYS 3 1HB CYS 3 3.258 21.521 21.521 8 H GLY 4 H GLY 4 2.939 23.100 23.100 9 1HA GLY 4 2HA GLY 4 5.871 22.786 22.786 10 2HA GLY 4 1HA GLY 4 5.125 23.768 23.768 11 H GLY 5 H GLY 5 3.567 22.559 22.559 12 1HA GLY 5 2HA GLY 5 4.902 20.448 20.448 13 2HA GLY 5 1HA GLY 5 3.230 20.922 20.922 14 H VAL 6 H VAL 6 2.449 20.491 20.491 15 HA VAL 6 HA VAL 6 1.588 17.811 17.811 16 HB VAL 6 HB VAL 6 1.817 19.472 19.472 17 1HG1 VAL 6 3HG1 VAL 6 1.285 17.052 17.052 18 2HG1 VAL 6 2HG1 VAL 6 -0.095 17.257 17.257 19 3HG1 VAL 6 1HG1 VAL 6 -0.059 18.090 18.090 20 1HG2 VAL 6 3HG2 VAL 6 -0.231 19.449 19.449 21 2HG2 VAL 6 2HG2 VAL 6 0.625 20.836 20.836 22 3HG2 VAL 6 1HG2 VAL 6 -0.621 20.022 20.022 23 H GLN 7 H GLN 7 4.418 19.296 19.296 24 HA GLN 7 HA GLN 7 5.245 17.193 17.193 25 1HB GLN 7 2HB GLN 7 6.834 19.285 19.285 26 2HB GLN 7 1HB GLN 7 7.554 18.161 18.161 27 1HG GLN 7 2HG GLN 7 5.170 19.844 19.844 28 2HG GLN 7 1HG GLN 7 6.811 20.480 20.480 29 1HE2 GLN 7 2HE2 GLN 7 5.573 18.436 18.436 30 2HE2 GLN 7 1HE2 GLN 7 4.651 19.428 19.428 31 H ALA 8 H ALA 8 5.738 17.785 17.785 32 HA ALA 8 HA ALA 8 7.547 15.600 15.600 33 1HB ALA 8 3HB ALA 8 7.152 17.673 17.673 34 2HB ALA 8 2HB ALA 8 5.801 16.744 16.744 35 3HB ALA 8 1HB ALA 8 7.443 16.113 16.113 36 H GLU 9 H GLU 9 4.064 16.067 16.067 37 HA GLU 9 HA GLU 9 3.559 13.483 13.483 38 1HB GLU 9 2HB GLU 9 2.010 15.473 15.473 39 2HB GLU 9 1HB GLU 9 1.603 15.200 15.200 40 1HG GLU 9 2HG GLU 9 -0.066 13.984 13.984 41 2HG GLU 9 1HG GLU 9 1.143 12.742 12.742 42 H GLU 10 H GLU 10 3.504 14.814 14.814 43 HA GLU 10 HA GLU 10 2.430 12.521 12.521 44 1HB GLU 10 2HB GLU 10 2.857 14.992 14.992 45 2HB GLU 10 1HB GLU 10 4.373 14.285 14.285 46 1HG GLU 10 2HG GLU 10 3.250 12.685 12.685 47 2HG GLU 10 1HG GLU 10 1.703 12.987 12.987 48 H GLN 11 H GLN 11 5.684 13.489 13.489 49 HA GLN 11 HA GLN 11 7.108 11.556 11.556 50 1HB GLN 11 2HB GLN 11 8.069 13.590 13.590 51 2HB GLN 11 1HB GLN 11 7.963 12.643 12.643 52 1HG GLN 11 2HG GLN 11 9.506 11.028 11.028 53 2HG GLN 11 1HG GLN 11 9.339 11.557 11.557 54 1HE2 GLN 11 2HE2 GLN 11 12.450 13.002 13.002 55 2HE2 GLN 11 1HE2 GLN 11 11.808 11.431 11.431 56 H LYS 12 H LYS 12 5.495 11.463 11.463 57 HA LYS 12 HA LYS 12 6.581 8.894 8.894 58 1HB LYS 12 2HB LYS 12 4.295 10.529 10.529 59 2HB LYS 12 1HB LYS 12 4.859 9.007 9.007 60 1HG LYS 12 2HG LYS 12 6.787 11.263 11.263 61 2HG LYS 12 1HG LYS 12 5.824 11.223 11.223 62 1HD LYS 12 2HD LYS 12 6.747 9.092 9.092 63 2HD LYS 12 1HD LYS 12 7.537 8.905 8.905 64 1HE LYS 12 2HE LYS 12 8.196 11.364 11.364 65 2HE LYS 12 1HE LYS 12 8.836 9.844 9.844 66 1HZ LYS 12 3HZ LYS 12 9.128 10.743 10.743 67 2HZ LYS 12 2HZ LYS 12 10.312 10.969 10.969 68 3HZ LYS 12 1HZ LYS 12 9.867 9.400 9.400 69 H LEU 13 H LEU 13 3.615 10.116 10.116 70 HA LEU 13 HA LEU 13 2.111 7.724 7.724 71 1HB LEU 13 2HB LEU 13 2.013 10.182 10.182 72 2HB LEU 13 1HB LEU 13 0.998 8.792 8.792 73 HG LEU 13 HG LEU 13 1.085 10.036 10.036 74 1HD1 LEU 13 2HD1 LEU 13 0.309 11.633 11.633 75 2HD1 LEU 13 1HD1 LEU 13 -1.011 10.509 10.509 76 3HD1 LEU 13 3HD1 LEU 13 -0.879 11.297 11.297 77 1HD2 LEU 13 2HD2 LEU 13 -0.436 7.874 7.874 78 2HD2 LEU 13 1HD2 LEU 13 0.072 7.990 7.990 79 3HD2 LEU 13 3HD2 LEU 13 -1.338 8.889 8.889 80 H ILE 14 H ILE 14 4.078 9.118 9.118 81 HA ILE 14 HA ILE 14 3.781 6.953 6.953 82 HB ILE 14 HB ILE 14 6.079 8.920 8.920 83 1HG1 ILE 14 2HG1 ILE 14 3.571 9.014 9.014 84 2HG1 ILE 14 1HG1 ILE 14 3.804 9.948 9.948 85 1HG2 ILE 14 1HG2 ILE 14 5.234 6.906 6.906 86 2HG2 ILE 14 3HG2 ILE 14 6.061 8.382 8.382 87 3HG2 ILE 14 2HG2 ILE 14 6.851 7.259 7.259 88 1HD1 ILE 14 1HD1 ILE 14 5.658 10.086 10.086 89 2HD1 ILE 14 3HD1 ILE 14 4.343 11.224 11.224 90 3HD1 ILE 14 2HD1 ILE 14 5.690 11.122 11.122 91 H SER 15 H SER 15 6.341 7.727 7.727 92 HA SER 15 HA SER 15 8.038 5.572 5.572 93 1HB SER 15 2HB SER 15 7.543 7.025 7.025 94 2HB SER 15 1HB SER 15 8.852 5.876 5.876 95 HG SER 15 HG SER 15 9.202 8.261 8.261 96 H GLU 16 H GLU 16 5.553 5.827 5.827 97 HA GLU 16 HA GLU 16 5.774 3.156 3.156 98 1HB GLU 16 2HB GLU 16 3.490 5.133 5.133 99 2HB GLU 16 1HB GLU 16 3.452 3.550 3.550 100 1HG GLU 16 2HG GLU 16 5.249 4.085 4.085 101 2HG GLU 16 1HG GLU 16 5.731 5.473 5.473 102 H GLU 17 H GLU 17 3.735 4.688 4.688 103 HA GLU 17 HA GLU 17 2.138 2.414 2.414 104 1HB GLU 17 2HB GLU 17 1.611 4.783 4.783 105 2HB GLU 17 1HB GLU 17 2.863 4.646 4.646 106 1HG GLU 17 2HG GLU 17 1.652 2.599 2.599 107 2HG GLU 17 1HG GLU 17 0.335 2.996 2.996 108 H ASP 18 H ASP 18 5.287 3.501 3.501 109 HA ASP 18 HA ASP 18 5.565 1.867 1.867 110 1HB ASP 18 2HB ASP 18 7.094 3.779 3.779 111 2HB ASP 18 1HB ASP 18 7.866 2.532 2.532 112 H LEU 19 H LEU 19 6.334 1.301 1.301 113 HA LEU 19 HA LEU 19 7.529 -1.238 -1.238 114 1HB LEU 19 2HB LEU 19 6.237 0.223 0.223 115 2HB LEU 19 1HB LEU 19 6.567 -1.499 -1.499 116 HG LEU 19 HG LEU 19 8.942 -0.963 -0.963 117 1HD1 LEU 19 1HD1 LEU 19 8.366 1.297 1.297 118 2HD1 LEU 19 3HD1 LEU 19 8.047 1.829 1.829 119 3HD1 LEU 19 2HD1 LEU 19 9.678 1.352 1.352 120 1HD2 LEU 19 2HD2 LEU 19 7.993 -1.268 -1.268 121 2HD2 LEU 19 1HD2 LEU 19 9.650 -0.717 -0.717 122 3HD2 LEU 19 3HD2 LEU 19 8.382 0.447 0.447 123 H LEU 20 H LEU 20 4.201 -0.373 -0.373 124 HA LEU 20 HA LEU 20 3.185 -3.005 -3.005 125 1HB LEU 20 2HB LEU 20 1.997 -0.272 -0.272 126 2HB LEU 20 1HB LEU 20 0.967 -1.635 -1.635 127 HG LEU 20 HG LEU 20 2.603 -1.568 -1.568 128 1HD1 LEU 20 3HD1 LEU 20 0.817 0.282 0.282 129 2HD1 LEU 20 2HD1 LEU 20 -0.363 -1.028 -1.028 130 3HD1 LEU 20 1HD1 LEU 20 0.713 -0.751 -0.751 131 1HD2 LEU 20 3HD2 LEU 20 0.548 -3.365 -3.365 132 2HD2 LEU 20 2HD2 LEU 20 2.007 -3.786 -3.786 133 3HD2 LEU 20 1HD2 LEU 20 0.578 -3.213 -3.213 134 H ARG 21 H ARG 21 3.660 -0.663 -0.663 135 HA ARG 21 HA ARG 21 2.034 -1.829 -1.829 136 1HB ARG 21 2HB ARG 21 4.429 -0.033 -0.033 137 2HB ARG 21 1HB ARG 21 3.872 -0.751 -0.751 138 1HG ARG 21 2HG ARG 21 1.801 0.335 0.335 139 2HG ARG 21 1HG ARG 21 1.904 0.590 0.590 140 1HD ARG 21 2HD ARG 21 2.276 2.682 2.682 141 2HD ARG 21 1HD ARG 21 3.647 2.254 2.254 142 HE ARG 21 HE ARG 21 4.151 1.098 1.098 143 1HH1 ARG 21 1HH1 ARG 21 3.601 4.326 4.326 144 2HH1 ARG 21 2HH1 ARG 21 4.575 5.082 5.082 145 1HH2 ARG 21 1HH2 ARG 21 5.412 2.123 2.123 146 2HH2 ARG 21 2HH2 ARG 21 5.592 3.847 3.847 147 H LYS 22 H LYS 22 5.431 -2.351 -2.351 148 HA LYS 22 HA LYS 22 6.060 -4.181 -4.181 149 1HB LYS 22 2HB LYS 22 7.573 -2.981 -2.981 150 2HB LYS 22 1HB LYS 22 7.297 -4.478 -4.478 151 1HG LYS 22 2HG LYS 22 8.013 -5.732 -5.732 152 2HG LYS 22 1HG LYS 22 8.518 -4.180 -4.180 153 1HD LYS 22 2HD LYS 22 10.505 -4.834 -4.834 154 2HD LYS 22 1HD LYS 22 9.772 -3.987 -3.987 155 1HE LYS 22 2HE LYS 22 9.221 -5.955 -5.955 156 2HE LYS 22 1HE LYS 22 9.175 -6.900 -6.900 157 1HZ LYS 22 2HZ LYS 22 11.613 -6.587 -6.587 158 2HZ LYS 22 1HZ LYS 22 11.586 -5.864 -5.864 159 3HZ LYS 22 3HZ LYS 22 11.128 -7.487 -7.487 160 H ARG 23 H ARG 23 4.497 -4.557 -4.557 161 HA ARG 23 HA ARG 23 4.637 -7.403 -7.403 162 1HB ARG 23 2HB ARG 23 3.142 -5.268 -5.268 163 2HB ARG 23 1HB ARG 23 2.469 -6.898 -6.898 164 1HG ARG 23 2HG ARG 23 5.376 -6.324 -6.324 165 2HG ARG 23 1HG ARG 23 4.128 -6.308 -6.308 166 1HD ARG 23 2HD ARG 23 4.858 -8.638 -8.638 167 2HD ARG 23 1HD ARG 23 5.163 -8.512 -8.512 168 HE ARG 23 HE ARG 23 2.661 -9.215 -9.215 169 1HH1 ARG 23 1HH1 ARG 23 4.150 -7.845 -7.845 170 2HH1 ARG 23 2HH1 ARG 23 2.816 -8.244 -8.244 171 1HH2 ARG 23 1HH2 ARG 23 0.943 -9.718 -9.718 172 2HH2 ARG 23 2HH2 ARG 23 1.016 -9.295 -9.295 173 H ARG 24 H ARG 24 2.308 -5.104 -5.104 174 HA ARG 24 HA ARG 24 0.399 -7.158 -7.158 175 1HB ARG 24 2HB ARG 24 -0.251 -4.789 -4.789 176 2HB ARG 24 1HB ARG 24 0.505 -4.295 -4.295 177 1HG ARG 24 2HG ARG 24 -1.090 -5.376 -5.376 178 2HG ARG 24 1HG ARG 24 -1.511 -6.518 -6.518 179 1HD ARG 24 2HD ARG 24 -3.341 -4.981 -4.981 180 2HD ARG 24 1HD ARG 24 -2.460 -4.563 -4.563 181 HE ARG 24 HE ARG 24 -1.354 -2.980 -2.980 182 1HH1 ARG 24 1HH1 ARG 24 -4.566 -3.494 -3.494 183 2HH1 ARG 24 2HH1 ARG 24 -5.083 -1.878 -1.878 184 1HH2 ARG 24 1HH2 ARG 24 -2.068 -0.885 -0.885 185 2HH2 ARG 24 2HH2 ARG 24 -3.683 -0.412 -0.412 186 H GLU 25 H GLU 25 3.006 -5.397 -5.397 187 HA GLU 25 HA GLU 25 2.419 -5.980 -5.980 188 1HB GLU 25 2HB GLU 25 4.912 -5.286 -5.286 189 2HB GLU 25 1HB GLU 25 5.049 -5.858 -5.858 190 1HG GLU 25 2HG GLU 25 3.016 -3.749 -3.749 191 2HG GLU 25 1HG GLU 25 4.713 -3.272 -3.272 192 H GLN 26 H GLN 26 4.317 -7.752 -7.752 193 HA GLN 26 HA GLN 26 5.063 -9.870 -9.870 194 1HB GLN 26 2HB GLN 26 5.204 -9.409 -9.409 195 2HB GLN 26 1HB GLN 26 5.395 -11.054 -11.054 196 1HG GLN 26 2HG GLN 26 7.020 -9.767 -9.767 197 2HG GLN 26 1HG GLN 26 7.174 -8.691 -8.691 198 1HE2 GLN 26 2HE2 GLN 26 8.880 -12.375 -12.375 199 2HE2 GLN 26 1HE2 GLN 26 7.973 -11.870 -11.870 200 H LEU 27 H LEU 27 2.434 -9.333 -9.333 201 HA LEU 27 HA LEU 27 1.379 -11.983 -11.983 202 1HB LEU 27 2HB LEU 27 0.248 -9.325 -9.325 203 2HB LEU 27 1HB LEU 27 -0.743 -10.784 -10.784 204 HG LEU 27 HG LEU 27 1.936 -10.736 -10.736 205 1HD1 LEU 27 2HD1 LEU 27 -0.772 -10.013 -10.013 206 2HD1 LEU 27 1HD1 LEU 27 0.696 -10.282 -10.282 207 3HD1 LEU 27 3HD1 LEU 27 0.603 -8.924 -8.924 208 1HD2 LEU 27 3HD2 LEU 27 -0.550 -12.453 -12.453 209 2HD2 LEU 27 2HD2 LEU 27 1.104 -12.944 -12.944 210 3HD2 LEU 27 1HD2 LEU 27 0.654 -12.516 -12.516 211 H LYS 28 H LYS 28 0.654 -8.973 -8.973 212 HA LYS 28 HA LYS 28 -1.566 -9.908 -9.908 213 1HB LYS 28 2HB LYS 28 -0.453 -7.492 -7.492 214 2HB LYS 28 1HB LYS 28 0.288 -7.957 -7.957 215 1HG LYS 28 2HG LYS 28 -1.706 -6.964 -6.964 216 2HG LYS 28 1HG LYS 28 -2.150 -8.669 -8.669 217 1HD LYS 28 2HD LYS 28 -3.902 -7.820 -7.820 218 2HD LYS 28 1HD LYS 28 -2.735 -8.017 -8.017 219 1HE LYS 28 2HE LYS 28 -2.380 -5.763 -5.763 220 2HE LYS 28 1HE LYS 28 -2.583 -5.467 -5.467 221 1HZ LYS 28 2HZ LYS 28 -4.767 -6.065 -6.065 222 2HZ LYS 28 1HZ LYS 28 -4.411 -4.536 -4.536 223 3HZ LYS 28 3HZ LYS 28 -4.963 -5.780 -5.780 224 H HIS 29 H HIS 29 1.902 -10.097 -10.097 225 HA HIS 29 HA HIS 29 1.834 -10.977 -10.977 226 1HB HIS 29 2HB HIS 29 3.844 -11.308 -11.308 227 2HB HIS 29 1HB HIS 29 4.096 -12.031 -12.031 228 HD1 HIS 29 HD1 HIS 29 2.949 -9.785 -9.785 229 HD2 HIS 29 HD2 HIS 29 5.541 -9.104 -9.104 230 HE1 HIS 29 HE1 HIS 29 4.055 -7.548 -7.548 231 H LYS 30 H LYS 30 1.768 -12.728 -12.728 232 HA LYS 30 HA LYS 30 1.906 -15.340 -15.340 233 1HB LYS 30 2HB LYS 30 1.027 -14.148 -14.148 234 2HB LYS 30 1HB LYS 30 0.516 -15.798 -15.798 235 1HG LYS 30 2HG LYS 30 2.591 -16.076 -16.076 236 2HG LYS 30 1HG LYS 30 2.992 -16.225 -16.225 237 1HD LYS 30 2HD LYS 30 3.441 -13.685 -13.685 238 2HD LYS 30 1HD LYS 30 3.440 -13.864 -13.864 239 1HE LYS 30 2HE LYS 30 5.295 -15.359 -15.359 240 2HE LYS 30 1HE LYS 30 5.149 -15.599 -15.599 241 1HZ LYS 30 2HZ LYS 30 5.725 -13.270 -13.270 242 2HZ LYS 30 1HZ LYS 30 5.894 -13.061 -13.061 243 3HZ LYS 30 3HZ LYS 30 6.953 -14.090 -14.090 244 H LEU 31 H LEU 31 -0.894 -13.365 -13.365 245 HA LEU 31 HA LEU 31 -2.851 -15.258 -15.258 246 1HB LEU 31 2HB LEU 31 -3.000 -13.050 -13.050 247 2HB LEU 31 1HB LEU 31 -3.515 -12.357 -12.357 248 HG LEU 31 HG LEU 31 -5.037 -14.525 -14.525 249 1HD1 LEU 31 1HD1 LEU 31 -3.839 -15.072 -15.072 250 2HD1 LEU 31 3HD1 LEU 31 -5.194 -14.115 -14.115 251 3HD1 LEU 31 2HD1 LEU 31 -5.493 -15.571 -15.571 252 1HD2 LEU 31 2HD2 LEU 31 -5.461 -11.958 -11.958 253 2HD2 LEU 31 1HD2 LEU 31 -6.108 -12.430 -12.430 254 3HD2 LEU 31 3HD2 LEU 31 -6.747 -13.159 -13.159 255 H GLU 32 H GLU 32 -1.425 -12.400 -12.400 256 HA GLU 32 HA GLU 32 -3.000 -12.425 -12.425 257 1HB GLU 32 2HB GLU 32 -0.281 -11.324 -11.324 258 2HB GLU 32 1HB GLU 32 -0.901 -11.252 -11.252 259 1HG GLU 32 2HG GLU 32 -2.988 -10.166 -10.166 260 2HG GLU 32 1HG GLU 32 -2.166 -10.063 -10.063 261 H GLN 33 H GLN 33 0.294 -13.682 -13.682 262 HA GLN 33 HA GLN 33 0.575 -14.909 -14.909 263 1HB GLN 33 2HB GLN 33 2.323 -14.454 -14.454 264 2HB GLN 33 1HB GLN 33 1.896 -16.100 -16.100 265 1HG GLN 33 2HG GLN 33 3.619 -16.532 -16.532 266 2HG GLN 33 1HG GLN 33 2.236 -16.574 -16.574 267 1HE2 GLN 33 2HE2 GLN 33 5.102 -13.912 -13.912 268 2HE2 GLN 33 1HE2 GLN 33 5.293 -15.286 -15.286 269 H LEU 34 H LEU 34 -0.404 -16.246 -16.246 270 HA LEU 34 HA LEU 34 -1.639 -18.512 -18.512 271 1HB LEU 34 2HB LEU 34 -0.205 -18.550 -18.550 272 2HB LEU 34 1HB LEU 34 -1.166 -19.889 -19.889 273 HG LEU 34 HG LEU 34 0.983 -18.701 -18.701 274 1HD1 LEU 34 1HD1 LEU 34 1.863 -19.237 -19.237 275 2HD1 LEU 34 3HD1 LEU 34 1.540 -20.924 -20.924 276 3HD1 LEU 34 2HD1 LEU 34 2.693 -19.995 -19.995 277 1HD2 LEU 34 2HD2 LEU 34 -0.234 -21.456 -21.456 278 2HD2 LEU 34 1HD2 LEU 34 -0.499 -20.358 -20.358 279 3HD2 LEU 34 3HD2 LEU 34 1.084 -21.100 -21.100 280 1HN NH2 35 1HT LEU 34 -3.843 -18.626 -18.626 281 2HN NH2 35 2HT LEU 34 -4.657 -17.946 -17.946 282 1H ACE 2 1HA ACE 2 5.116 23.234 23.234 283 2H ACE 2 2HA ACE 2 5.404 22.495 22.495 284 3H ACE 2 3HA ACE 2 6.668 22.470 22.470 285 H CYS 3 H CYS 3 3.191 21.661 21.661 286 HA CYS 3 HA CYS 3 3.867 18.950 18.950 287 1HB CYS 3 2HB CYS 3 1.884 19.055 19.055 288 2HB CYS 3 1HB CYS 3 3.176 20.162 20.162 289 H GLY 4 H GLY 4 2.787 17.358 17.358 290 1HA GLY 4 2HA GLY 4 0.772 18.128 18.128 291 2HA GLY 4 1HA GLY 4 1.694 16.626 16.626 292 H GLY 5 H GLY 5 -1.300 17.836 17.836 293 1HA GLY 5 2HA GLY 5 -3.252 16.997 16.997 294 2HA GLY 5 1HA GLY 5 -2.410 15.457 15.457 295 H MET 6 H MET 6 -3.242 18.439 18.439 296 HA MET 6 HA MET 6 -1.827 17.988 17.988 297 1HB MET 6 2HB MET 6 -2.813 20.186 20.186 298 2HB MET 6 1HB MET 6 -4.405 19.536 19.536 299 1HG MET 6 2HG MET 6 -3.504 19.020 19.020 300 2HG MET 6 1HG MET 6 -2.089 19.979 19.979 301 1HE MET 6 2HE MET 6 -2.052 22.138 22.138 302 2HE MET 6 1HE MET 6 -3.083 23.470 23.470 303 3HE MET 6 3HE MET 6 -2.102 22.591 22.591 304 H ARG 7 H ARG 7 -5.357 17.798 17.798 305 HA ARG 7 HA ARG 7 -5.566 15.962 15.962 306 1HB ARG 7 2HB ARG 7 -7.398 17.748 17.748 307 2HB ARG 7 1HB ARG 7 -8.115 16.215 16.215 308 1HG ARG 7 2HG ARG 7 -6.551 17.999 17.999 309 2HG ARG 7 1HG ARG 7 -8.303 18.078 18.078 310 1HD ARG 7 2HD ARG 7 -7.787 15.355 15.355 311 2HD ARG 7 1HD ARG 7 -6.674 16.137 16.137 312 HE ARG 7 HE ARG 7 -8.496 16.782 16.782 313 1HH1 ARG 7 1HH1 ARG 7 -9.591 15.772 15.772 314 2HH1 ARG 7 2HH1 ARG 7 -11.264 15.830 15.830 315 1HH2 ARG 7 1HH2 ARG 7 -10.688 16.842 16.842 316 2HH2 ARG 7 2HH2 ARG 7 -11.881 16.430 16.430 317 H ARG 8 H ARG 8 -6.055 15.988 15.988 318 HA ARG 8 HA ARG 8 -7.310 13.484 13.484 319 1HB ARG 8 2HB ARG 8 -6.473 13.496 13.496 320 2HB ARG 8 1HB ARG 8 -7.237 15.017 15.017 321 1HG ARG 8 2HG ARG 8 -4.730 15.628 15.628 322 2HG ARG 8 1HG ARG 8 -4.359 14.425 14.425 323 1HD ARG 8 2HD ARG 8 -6.426 16.113 16.113 324 2HD ARG 8 1HD ARG 8 -5.165 17.147 17.147 325 HE ARG 8 HE ARG 8 -3.778 15.310 15.310 326 1HH1 ARG 8 1HH1 ARG 8 -6.465 17.445 17.445 327 2HH1 ARG 8 2HH1 ARG 8 -6.046 17.623 17.623 328 1HH2 ARG 8 1HH2 ARG 8 -3.266 15.570 15.570 329 2HH2 ARG 8 2HH2 ARG 8 -4.251 16.572 16.572 330 H LYS 9 H LYS 9 -3.868 14.349 14.349 331 HA LYS 9 HA LYS 9 -3.037 11.602 11.602 332 1HB LYS 9 2HB LYS 9 -1.770 13.853 13.853 333 2HB LYS 9 1HB LYS 9 -1.166 13.671 13.671 334 1HG LYS 9 2HG LYS 9 0.416 12.390 12.390 335 2HG LYS 9 1HG LYS 9 -0.817 11.144 11.144 336 1HD LYS 9 2HD LYS 9 -1.705 11.690 11.690 337 2HD LYS 9 1HD LYS 9 -0.410 12.870 12.870 338 1HE LYS 9 2HE LYS 9 0.181 9.989 9.989 339 2HE LYS 9 1HE LYS 9 -0.025 10.522 10.522 340 1HZ LYS 9 1HZ LYS 9 1.826 11.899 11.899 341 2HZ LYS 9 3HZ LYS 9 2.315 10.538 10.538 342 3HZ LYS 9 2HZ LYS 9 1.799 11.938 11.938 343 H ASN 10 H ASN 10 -3.342 13.864 13.864 344 HA ASN 10 HA ASN 10 -2.081 12.171 12.171 345 1HB ASN 10 2HB ASN 10 -3.865 14.586 14.586 346 2HB ASN 10 1HB ASN 10 -3.398 13.683 13.683 347 1HD2 ASN 10 2HD2 ASN 10 -0.312 15.340 15.340 348 2HD2 ASN 10 1HD2 ASN 10 -1.612 14.627 14.627 349 H ASP 11 H ASP 11 -5.369 12.583 12.583 350 HA ASP 11 HA ASP 11 -6.646 11.055 11.055 351 1HB ASP 11 2HB ASP 11 -7.818 12.644 12.644 352 2HB ASP 11 1HB ASP 11 -7.599 11.455 11.455 353 H THR 12 H THR 12 -5.615 10.264 10.264 354 HA THR 12 HA THR 12 -6.394 7.556 7.556 355 HB THR 12 HB THR 12 -5.823 8.676 8.676 356 HG1 THR 12 HG1 THR 12 -5.017 6.900 6.900 357 1HG2 THR 12 2HG2 THR 12 -3.013 8.753 8.753 358 2HG2 THR 12 1HG2 THR 12 -3.446 9.177 9.177 359 3HG2 THR 12 3HG2 THR 12 -4.048 10.148 10.148 360 H HIS 13 H HIS 13 -3.513 9.196 9.196 361 HA HIS 13 HA HIS 13 -1.836 6.962 6.962 362 1HB HIS 13 2HB HIS 13 -1.979 9.700 9.700 363 2HB HIS 13 1HB HIS 13 -0.925 8.500 8.500 364 HD1 HIS 13 HD1 HIS 13 0.160 7.027 7.027 365 HD2 HIS 13 HD2 HIS 13 -0.227 11.177 11.177 366 HE1 HIS 13 HE1 HIS 13 1.780 7.950 7.950 367 H GLN 14 H GLN 14 -4.217 8.481 8.481 368 HA GLN 14 HA GLN 14 -3.717 6.875 6.875 369 1HB GLN 14 2HB GLN 14 -5.202 9.068 9.068 370 2HB GLN 14 1HB GLN 14 -6.481 7.858 7.858 371 1HG GLN 14 2HG GLN 14 -5.446 6.877 6.877 372 2HG GLN 14 1HG GLN 14 -4.632 8.436 8.436 373 1HE2 GLN 14 2HE2 GLN 14 -7.586 9.383 9.383 374 2HE2 GLN 14 1HE2 GLN 14 -5.961 8.922 8.922 375 H GLN 15 H GLN 15 -6.397 6.690 6.690 376 HA GLN 15 HA GLN 15 -7.494 4.288 4.288 377 1HB GLN 15 2HB GLN 15 -8.547 4.105 4.105 378 2HB GLN 15 1HB GLN 15 -8.712 5.721 5.721 379 1HG GLN 15 2HG GLN 15 -6.714 6.439 6.439 380 2HG GLN 15 1HG GLN 15 -6.681 4.844 4.844 381 1HE2 GLN 15 2HE2 GLN 15 -9.545 5.456 5.456 382 2HE2 GLN 15 1HE2 GLN 15 -8.584 4.238 4.238 383 H ASP 16 H ASP 16 -4.958 4.869 4.869 384 HA ASP 16 HA ASP 16 -4.693 2.259 2.259 385 1HB ASP 16 2HB ASP 16 -3.560 4.301 4.301 386 2HB ASP 16 1HB ASP 16 -2.430 4.221 4.221 387 H ILE 17 H ILE 17 -3.211 3.819 3.819 388 HA ILE 17 HA ILE 17 -1.490 1.717 1.717 389 HB ILE 17 HB ILE 17 -2.760 4.011 4.011 390 1HG1 ILE 17 2HG1 ILE 17 0.160 3.327 3.327 391 2HG1 ILE 17 1HG1 ILE 17 -0.734 4.144 4.144 392 1HG2 ILE 17 2HG2 ILE 17 -1.423 1.616 1.616 393 2HG2 ILE 17 1HG2 ILE 17 -0.979 3.194 3.194 394 3HG2 ILE 17 3HG2 ILE 17 -2.660 2.666 2.666 395 1HD1 ILE 17 3HD1 ILE 17 -1.473 5.816 5.816 396 2HD1 ILE 17 2HD1 ILE 17 -0.209 5.110 5.110 397 3HD1 ILE 17 1HD1 ILE 17 0.213 5.898 5.898 398 H ASP 18 H ASP 18 -4.341 2.626 2.626 399 HA ASP 18 HA ASP 18 -4.674 0.337 0.337 400 1HB ASP 18 2HB ASP 18 -6.481 2.512 2.512 401 2HB ASP 18 1HB ASP 18 -7.287 1.030 1.030 402 H ASP 19 H ASP 19 -5.552 0.849 0.849 403 HA ASP 19 HA ASP 19 -7.208 -1.497 -1.497 404 1HB ASP 19 2HB ASP 19 -7.376 0.489 0.489 405 2HB ASP 19 1HB ASP 19 -5.822 0.021 0.021 406 H LEU 20 H LEU 20 -3.826 -0.699 -0.699 407 HA LEU 20 HA LEU 20 -3.070 -3.062 -3.062 408 1HB LEU 20 2HB LEU 20 -1.561 -1.066 -1.066 409 2HB LEU 20 1HB LEU 20 -0.765 -2.506 -2.506 410 HG LEU 20 HG LEU 20 -2.399 -0.803 -0.803 411 1HD1 LEU 20 2HD1 LEU 20 0.268 -0.141 -0.141 412 2HD1 LEU 20 1HD1 LEU 20 -0.037 0.270 0.270 413 3HD1 LEU 20 3HD1 LEU 20 -1.064 0.934 0.934 414 1HD2 LEU 20 1HD2 LEU 20 -1.374 -3.067 -3.067 415 2HD2 LEU 20 3HD2 LEU 20 -0.941 -1.732 -1.732 416 3HD2 LEU 20 2HD2 LEU 20 0.202 -2.291 -2.291 417 H LYS 21 H LYS 21 -3.206 -2.232 -2.232 418 HA LYS 21 HA LYS 21 -2.047 -4.642 -4.642 419 1HB LYS 21 2HB LYS 21 -3.608 -2.399 -2.399 420 2HB LYS 21 1HB LYS 21 -3.533 -3.908 -3.908 421 1HG LYS 21 2HG LYS 21 -1.039 -3.865 -3.865 422 2HG LYS 21 1HG LYS 21 -1.177 -2.279 -2.279 423 1HD LYS 21 2HD LYS 21 -2.647 -1.817 -1.817 424 2HD LYS 21 1HD LYS 21 -1.566 -3.055 -3.055 425 1HE LYS 21 2HE LYS 21 0.351 -1.688 -1.688 426 2HE LYS 21 1HE LYS 21 -0.828 -0.391 -0.391 427 1HZ LYS 21 1HZ LYS 21 -1.323 -0.878 -0.878 428 2HZ LYS 21 3HZ LYS 21 0.220 -1.581 -1.581 429 3HZ LYS 21 2HZ LYS 21 0.033 0.058 0.058 430 H ARG 22 H ARG 22 -5.437 -3.581 -3.581 431 HA ARG 22 HA ARG 22 -6.600 -5.978 -5.978 432 1HB ARG 22 2HB ARG 22 -7.589 -3.684 -3.684 433 2HB ARG 22 1HB ARG 22 -8.590 -5.117 -5.117 434 1HG ARG 22 2HG ARG 22 -7.326 -3.814 -3.814 435 2HG ARG 22 1HG ARG 22 -8.808 -3.142 -3.142 436 1HD ARG 22 2HD ARG 22 -8.467 -6.040 -6.040 437 2HD ARG 22 1HD ARG 22 -9.222 -4.812 -4.812 438 HE ARG 22 HE ARG 22 -10.459 -4.884 -4.884 439 1HH1 ARG 22 1HH1 ARG 22 -10.243 -6.656 -6.656 440 2HH1 ARG 22 2HH1 ARG 22 -11.816 -7.355 -7.355 441 1HH2 ARG 22 1HH2 ARG 22 -12.505 -5.817 -5.817 442 2HH2 ARG 22 2HH2 ARG 22 -13.087 -6.886 -6.886 443 H GLN 23 H GLN 23 -5.718 -4.867 -4.867 444 HA GLN 23 HA GLN 23 -6.817 -7.102 -7.102 445 1HB GLN 23 2HB GLN 23 -4.894 -4.914 -4.914 446 2HB GLN 23 1HB GLN 23 -5.018 -6.312 -6.312 447 1HG GLN 23 2HG GLN 23 -7.461 -4.804 -4.804 448 2HG GLN 23 1HG GLN 23 -6.580 -4.339 -4.339 449 1HE2 GLN 23 1HE2 GLN 23 -6.010 -6.568 -6.568 450 2HE2 GLN 23 2HE2 GLN 23 -7.378 -7.534 -7.534 451 H ASN 24 H ASN 24 -3.484 -6.277 -6.277 452 HA ASN 24 HA ASN 24 -2.296 -8.666 -8.666 453 1HB ASN 24 2HB ASN 24 -1.485 -6.631 -6.631 454 2HB ASN 24 1HB ASN 24 -0.510 -8.069 -8.069 455 1HD2 ASN 24 2HD2 ASN 24 0.508 -5.207 -5.207 456 2HD2 ASN 24 1HD2 ASN 24 0.272 -5.281 -5.281 457 H ALA 25 H ALA 25 -3.727 -7.767 -7.767 458 HA ALA 25 HA ALA 25 -2.957 -10.028 -10.028 459 1HB ALA 25 2HB ALA 25 -3.997 -7.967 -7.967 460 2HB ALA 25 1HB ALA 25 -5.542 -8.479 -8.479 461 3HB ALA 25 3HB ALA 25 -4.756 -9.460 -9.460 462 H LEU 26 H LEU 26 -5.949 -9.409 -9.409 463 HA LEU 26 HA LEU 26 -6.966 -12.064 -12.064 464 1HB LEU 26 2HB LEU 26 -8.188 -9.775 -9.775 465 2HB LEU 26 1HB LEU 26 -7.962 -10.419 -10.419 466 HG LEU 26 HG LEU 26 -8.992 -12.286 -12.286 467 1HD1 LEU 26 1HD1 LEU 26 -10.527 -9.975 -9.975 468 2HD1 LEU 26 3HD1 LEU 26 -11.341 -11.452 -11.452 469 3HD1 LEU 26 2HD1 LEU 26 -10.443 -10.479 -10.479 470 1HD2 LEU 26 2HD2 LEU 26 -8.490 -12.546 -12.546 471 2HD2 LEU 26 1HD2 LEU 26 -9.778 -13.442 -13.442 472 3HD2 LEU 26 3HD2 LEU 26 -10.154 -11.972 -11.972 473 H LEU 27 H LEU 27 -5.025 -10.478 -10.478 474 HA LEU 27 HA LEU 27 -5.346 -12.290 -12.290 475 1HB LEU 27 2HB LEU 27 -3.230 -10.342 -10.342 476 2HB LEU 27 1HB LEU 27 -2.845 -11.526 -11.526 477 HG LEU 27 HG LEU 27 -5.358 -9.852 -9.852 478 1HD1 LEU 27 3HD1 LEU 27 -3.054 -8.581 -8.581 479 2HD1 LEU 27 2HD1 LEU 27 -2.896 -9.209 -9.209 480 3HD1 LEU 27 1HD1 LEU 27 -4.256 -8.166 -8.166 481 1HD2 LEU 27 3HD2 LEU 27 -3.755 -11.451 -11.451 482 2HD2 LEU 27 2HD2 LEU 27 -5.377 -11.812 -11.812 483 3HD2 LEU 27 1HD2 LEU 27 -5.105 -10.401 -10.401 484 H GLU 28 H GLU 28 -2.727 -12.163 -12.163 485 HA GLU 28 HA GLU 28 -1.484 -14.577 -14.577 486 1HB GLU 28 2HB GLU 28 -1.575 -13.512 -13.512 487 2HB GLU 28 1HB GLU 28 -0.302 -14.449 -14.449 488 1HG GLU 28 2HG GLU 28 -0.640 -12.162 -12.162 489 2HG GLU 28 1HG GLU 28 -0.678 -11.579 -11.579 490 H GLN 29 H GLN 29 -4.051 -13.856 -13.856 491 HA GLN 29 HA GLN 29 -4.298 -16.373 -16.373 492 1HB GLN 29 2HB GLN 29 -6.179 -14.088 -14.088 493 2HB GLN 29 1HB GLN 29 -6.817 -15.617 -15.617 494 1HG GLN 29 2HG GLN 29 -4.698 -15.391 -15.391 495 2HG GLN 29 1HG GLN 29 -4.968 -13.678 -13.678 496 1HE2 GLN 29 2HE2 GLN 29 -7.127 -14.947 -14.947 497 2HE2 GLN 29 1HE2 GLN 29 -5.477 -15.169 -15.169 498 H GLN 30 H GLN 30 -5.449 -15.177 -15.177 499 HA GLN 30 HA GLN 30 -7.027 -17.582 -17.582 500 1HB GLN 30 2HB GLN 30 -7.471 -15.080 -15.080 501 2HB GLN 30 1HB GLN 30 -6.456 -15.598 -15.598 502 1HG GLN 30 2HG GLN 30 -8.748 -16.082 -16.082 503 2HG GLN 30 1HG GLN 30 -7.951 -17.617 -17.617 504 1HE2 GLN 30 2HE2 GLN 30 -10.137 -18.399 -18.399 505 2HE2 GLN 30 1HE2 GLN 30 -8.937 -18.923 -18.923 506 H VAL 31 H VAL 31 -4.050 -16.027 -16.027 507 HA VAL 31 HA VAL 31 -3.410 -17.866 -17.866 508 HB VAL 31 HB VAL 31 -1.524 -16.206 -16.206 509 1HG1 VAL 31 1HG1 VAL 31 -1.245 -17.603 -17.603 510 2HG1 VAL 31 3HG1 VAL 31 -0.149 -16.327 -16.327 511 3HG1 VAL 31 2HG1 VAL 31 -0.259 -17.828 -17.828 512 1HG2 VAL 31 3HG2 VAL 31 -3.581 -15.259 -15.259 513 2HG2 VAL 31 2HG2 VAL 31 -2.088 -14.377 -14.377 514 3HG2 VAL 31 1HG2 VAL 31 -2.256 -15.314 -15.314 515 H ARG 32 H ARG 32 -2.886 -17.850 -17.850 516 HA ARG 32 HA ARG 32 -1.105 -20.128 -20.128 517 1HB ARG 32 2HB ARG 32 -1.480 -18.167 -18.167 518 2HB ARG 32 1HB ARG 32 -2.538 -19.397 -19.397 519 1HG ARG 32 2HG ARG 32 0.353 -19.870 -19.870 520 2HG ARG 32 1HG ARG 32 -0.195 -19.541 -19.541 521 1HD ARG 32 2HD ARG 32 -0.343 -21.808 -21.808 522 2HD ARG 32 1HD ARG 32 -1.881 -21.563 -21.563 523 HE ARG 32 HE ARG 32 -0.067 -21.772 -21.772 524 1HH1 ARG 32 1HH1 ARG 32 -0.888 -23.757 -23.757 525 2HH1 ARG 32 2HH1 ARG 32 -0.447 -25.234 -25.234 526 1HH2 ARG 32 1HH2 ARG 32 0.494 -23.720 -23.720 527 2HH2 ARG 32 2HH2 ARG 32 0.327 -25.215 -25.215 528 H ALA 33 H ALA 33 -4.507 -19.521 -19.521 529 HA ALA 33 HA ALA 33 -5.154 -22.130 -22.130 530 1HB ALA 33 1HB ALA 33 -6.608 -20.132 -20.132 531 2HB ALA 33 3HB ALA 33 -6.984 -20.153 -20.153 532 3HB ALA 33 2HB ALA 33 -7.472 -21.503 -21.503 533 H LEU 34 H LEU 34 -5.589 -20.570 -20.570 534 HA LEU 34 HA LEU 34 -6.581 -22.856 -22.856 535 1HB LEU 34 2HB LEU 34 -5.425 -20.238 -20.238 536 2HB LEU 34 1HB LEU 34 -5.447 -21.523 -21.523 537 HG LEU 34 HG LEU 34 -7.497 -20.145 -20.145 538 1HD1 LEU 34 3HD1 LEU 34 -7.375 -22.782 -22.782 539 2HD1 LEU 34 2HD1 LEU 34 -8.423 -22.745 -22.745 540 3HD1 LEU 34 1HD1 LEU 34 -8.922 -21.937 -21.937 541 1HD2 LEU 34 3HD2 LEU 34 -7.448 -19.650 -19.650 542 2HD2 LEU 34 2HD2 LEU 34 -9.032 -19.980 -19.980 543 3HD2 LEU 34 1HD2 LEU 34 -8.197 -21.233 -21.233 544 1HN NH2 35 1HT LEU 34 -5.196 -24.673 -24.673 545 2HN NH2 35 2HT LEU 34 -3.640 -24.826 -24.826 Start of MODEL 27 1 1H ACE 2 1HA ACE 2 3.842 24.754 24.754 2 2H ACE 2 2HA ACE 2 4.001 26.114 26.114 3 3H ACE 2 3HA ACE 2 4.935 24.641 24.641 4 H CYS 3 H CYS 3 4.178 23.490 23.490 5 HA CYS 3 HA CYS 3 1.275 23.530 23.530 6 1HB CYS 3 2HB CYS 3 3.066 24.278 24.278 7 2HB CYS 3 1HB CYS 3 3.316 22.545 22.545 8 H GLY 4 H GLY 4 2.535 21.857 21.857 9 1HA GLY 4 2HA GLY 4 2.361 19.687 19.687 10 2HA GLY 4 1HA GLY 4 1.307 19.375 19.375 11 H GLY 5 H GLY 5 2.084 18.304 18.304 12 1HA GLY 5 2HA GLY 5 4.833 18.102 18.102 13 2HA GLY 5 1HA GLY 5 4.332 16.671 16.671 14 H VAL 6 H VAL 6 2.811 18.730 18.730 15 HA VAL 6 HA VAL 6 1.495 16.535 16.535 16 HB VAL 6 HB VAL 6 2.086 19.254 19.254 17 1HG1 VAL 6 2HG1 VAL 6 1.250 17.452 17.452 18 2HG1 VAL 6 1HG1 VAL 6 -0.172 17.293 17.293 19 3HG1 VAL 6 3HG1 VAL 6 0.126 18.800 18.800 20 1HG2 VAL 6 1HG2 VAL 6 0.059 18.317 18.317 21 2HG2 VAL 6 3HG2 VAL 6 0.968 19.827 19.827 22 3HG2 VAL 6 2HG2 VAL 6 -0.382 19.581 19.581 23 H GLN 7 H GLN 7 4.467 18.336 18.336 24 HA GLN 7 HA GLN 7 5.067 17.125 17.125 25 1HB GLN 7 2HB GLN 7 6.125 19.222 19.222 26 2HB GLN 7 1HB GLN 7 7.185 18.068 18.068 27 1HG GLN 7 2HG GLN 7 8.314 18.716 18.716 28 2HG GLN 7 1HG GLN 7 7.682 17.094 17.094 29 1HE2 GLN 7 2HE2 GLN 7 6.049 18.248 18.248 30 2HE2 GLN 7 1HE2 GLN 7 7.015 17.058 17.058 31 H ALA 8 H ALA 8 5.759 16.255 16.255 32 HA ALA 8 HA ALA 8 7.548 14.106 14.106 33 1HB ALA 8 1HB ALA 8 6.131 15.037 15.037 34 2HB ALA 8 3HB ALA 8 6.833 13.421 13.421 35 3HB ALA 8 2HB ALA 8 7.858 14.831 14.831 36 H GLU 9 H GLU 9 4.098 14.365 14.365 37 HA GLU 9 HA GLU 9 3.598 11.550 11.550 38 1HB GLU 9 2HB GLU 9 2.139 13.442 13.442 39 2HB GLU 9 1HB GLU 9 1.518 13.629 13.629 40 1HG GLU 9 2HG GLU 9 0.029 12.085 12.085 41 2HG GLU 9 1HG GLU 9 1.141 11.067 11.067 42 H GLU 10 H GLU 10 3.608 14.085 14.085 43 HA GLU 10 HA GLU 10 2.255 12.713 12.713 44 1HB GLU 10 2HB GLU 10 2.984 15.198 15.198 45 2HB GLU 10 1HB GLU 10 4.524 14.619 14.619 46 1HG GLU 10 2HG GLU 10 3.021 13.389 13.389 47 2HG GLU 10 1HG GLU 10 1.810 14.582 14.582 48 H GLN 11 H GLN 11 5.750 13.087 13.087 49 HA GLN 11 HA GLN 11 6.615 11.381 11.381 50 1HB GLN 11 2HB GLN 11 8.741 11.235 11.235 51 2HB GLN 11 1HB GLN 11 8.175 12.891 12.891 52 1HG GLN 11 2HG GLN 11 7.292 12.952 12.952 53 2HG GLN 11 1HG GLN 11 7.583 11.227 11.227 54 1HE2 GLN 11 2HE2 GLN 11 11.107 11.627 11.627 55 2HE2 GLN 11 1HE2 GLN 11 9.924 10.526 10.526 56 H LYS 12 H LYS 12 5.496 10.742 10.742 57 HA LYS 12 HA LYS 12 6.428 8.034 8.034 58 1HB LYS 12 2HB LYS 12 4.572 9.728 9.728 59 2HB LYS 12 1HB LYS 12 4.507 7.977 7.977 60 1HG LYS 12 2HG LYS 12 7.185 9.320 9.320 61 2HG LYS 12 1HG LYS 12 6.178 9.432 9.432 62 1HD LYS 12 2HD LYS 12 6.125 7.077 7.077 63 2HD LYS 12 1HD LYS 12 6.713 6.789 6.789 64 1HE LYS 12 2HE LYS 12 8.615 6.431 6.431 65 2HE LYS 12 1HE LYS 12 8.832 8.067 8.067 66 1HZ LYS 12 2HZ LYS 12 7.460 7.561 7.561 67 2HZ LYS 12 1HZ LYS 12 9.151 7.698 7.698 68 3HZ LYS 12 3HZ LYS 12 8.172 9.000 9.000 69 H LEU 13 H LEU 13 3.331 9.578 9.578 70 HA LEU 13 HA LEU 13 1.810 7.233 7.233 71 1HB LEU 13 2HB LEU 13 1.573 10.008 10.008 72 2HB LEU 13 1HB LEU 13 0.434 8.729 8.729 73 HG LEU 13 HG LEU 13 1.060 9.309 9.309 74 1HD1 LEU 13 1HD1 LEU 13 0.378 11.445 11.445 75 2HD1 LEU 13 3HD1 LEU 13 -1.106 10.652 10.652 76 3HD1 LEU 13 2HD1 LEU 13 -0.794 10.885 10.885 77 1HD2 LEU 13 2HD2 LEU 13 -1.080 7.928 7.928 78 2HD2 LEU 13 1HD2 LEU 13 -0.207 7.356 7.356 79 3HD2 LEU 13 3HD2 LEU 13 -1.472 8.574 8.574 80 H ILE 14 H ILE 14 3.934 8.999 8.999 81 HA ILE 14 HA ILE 14 3.246 7.494 7.494 82 HB ILE 14 HB ILE 14 5.768 9.075 9.075 83 1HG1 ILE 14 2HG1 ILE 14 3.381 10.064 10.064 84 2HG1 ILE 14 1HG1 ILE 14 3.418 10.213 10.213 85 1HG2 ILE 14 2HG2 ILE 14 4.498 7.907 7.907 86 2HG2 ILE 14 1HG2 ILE 14 5.549 9.320 9.320 87 3HG2 ILE 14 3HG2 ILE 14 6.176 7.802 7.802 88 1HD1 ILE 14 2HD1 ILE 14 5.818 11.098 11.098 89 2HD1 ILE 14 1HD1 ILE 14 4.395 12.141 12.141 90 3HD1 ILE 14 3HD1 ILE 14 5.191 11.706 11.706 91 H SER 15 H SER 15 6.147 7.499 7.499 92 HA SER 15 HA SER 15 7.379 5.262 5.262 93 1HB SER 15 2HB SER 15 7.628 6.092 6.092 94 2HB SER 15 1HB SER 15 8.802 5.194 5.194 95 HG SER 15 HG SER 15 9.557 7.117 7.117 96 H GLU 16 H GLU 16 5.101 5.527 5.527 97 HA GLU 16 HA GLU 16 5.190 2.838 2.838 98 1HB GLU 16 2HB GLU 16 4.102 4.727 4.727 99 2HB GLU 16 1HB GLU 16 2.777 4.664 4.664 100 1HG GLU 16 2HG GLU 16 2.239 2.396 2.396 101 2HG GLU 16 1HG GLU 16 3.688 2.276 2.276 102 H GLU 17 H GLU 17 3.478 4.435 4.435 103 HA GLU 17 HA GLU 17 1.691 2.274 2.274 104 1HB GLU 17 2HB GLU 17 1.452 4.724 4.724 105 2HB GLU 17 1HB GLU 17 2.614 4.340 4.340 106 1HG GLU 17 2HG GLU 17 0.945 2.262 2.262 107 2HG GLU 17 1HG GLU 17 -0.202 3.425 3.425 108 H ASP 18 H ASP 18 4.829 3.316 3.316 109 HA ASP 18 HA ASP 18 5.032 1.414 1.414 110 1HB ASP 18 2HB ASP 18 6.507 3.485 3.485 111 2HB ASP 18 1HB ASP 18 7.406 2.440 2.440 112 H LEU 19 H LEU 19 5.948 1.319 1.319 113 HA LEU 19 HA LEU 19 7.338 -1.139 -1.139 114 1HB LEU 19 2HB LEU 19 7.159 0.623 0.623 115 2HB LEU 19 1HB LEU 19 5.696 -0.247 -0.247 116 HG LEU 19 HG LEU 19 7.305 -2.356 -2.356 117 1HD1 LEU 19 1HD1 LEU 19 9.234 -1.009 -1.009 118 2HD1 LEU 19 3HD1 LEU 19 9.173 -0.086 -0.086 119 3HD1 LEU 19 2HD1 LEU 19 9.579 -1.802 -1.802 120 1HD2 LEU 19 2HD2 LEU 19 6.874 -0.456 -0.456 121 2HD2 LEU 19 1HD2 LEU 19 6.300 -2.112 -2.112 122 3HD2 LEU 19 3HD2 LEU 19 7.987 -1.805 -1.805 123 H LEU 20 H LEU 20 3.923 -0.341 -0.341 124 HA LEU 20 HA LEU 20 3.057 -2.983 -2.983 125 1HB LEU 20 2HB LEU 20 1.736 -0.441 -0.441 126 2HB LEU 20 1HB LEU 20 0.828 -1.939 -1.939 127 HG LEU 20 HG LEU 20 2.249 -1.533 -1.533 128 1HD1 LEU 20 3HD1 LEU 20 0.844 0.589 0.589 129 2HD1 LEU 20 2HD1 LEU 20 -0.494 -0.386 -0.386 130 3HD1 LEU 20 1HD1 LEU 20 0.825 0.073 0.073 131 1HD2 LEU 20 1HD2 LEU 20 -0.123 -2.973 -2.973 132 2HD2 LEU 20 3HD2 LEU 20 1.097 -3.530 -3.530 133 3HD2 LEU 20 2HD2 LEU 20 -0.201 -2.466 -2.466 134 H ARG 21 H ARG 21 3.539 -1.211 -1.211 135 HA ARG 21 HA ARG 21 2.203 -2.968 -2.968 136 1HB ARG 21 2HB ARG 21 4.558 -1.122 -1.122 137 2HB ARG 21 1HB ARG 21 3.782 -2.021 -2.021 138 1HG ARG 21 2HG ARG 21 1.574 -0.979 -0.979 139 2HG ARG 21 1HG ARG 21 2.635 0.174 0.174 140 1HD ARG 21 2HD ARG 21 2.504 -0.385 -0.385 141 2HD ARG 21 1HD ARG 21 1.990 1.087 1.087 142 HE ARG 21 HE ARG 21 4.639 0.815 0.815 143 1HH1 ARG 21 1HH1 ARG 21 2.856 0.961 0.961 144 2HH1 ARG 21 2HH1 ARG 21 4.165 1.681 1.681 145 1HH2 ARG 21 1HH2 ARG 21 6.321 1.754 1.754 146 2HH2 ARG 21 2HH2 ARG 21 6.110 2.126 2.126 147 H LYS 22 H LYS 22 5.574 -2.868 -2.868 148 HA LYS 22 HA LYS 22 6.422 -5.125 -5.125 149 1HB LYS 22 2HB LYS 22 7.864 -3.278 -3.278 150 2HB LYS 22 1HB LYS 22 7.727 -4.271 -4.271 151 1HG LYS 22 2HG LYS 22 8.937 -6.027 -6.027 152 2HG LYS 22 1HG LYS 22 8.508 -5.594 -5.594 153 1HD LYS 22 2HD LYS 22 9.883 -3.385 -3.385 154 2HD LYS 22 1HD LYS 22 10.671 -4.508 -4.508 155 1HE LYS 22 2HE LYS 22 10.962 -6.073 -6.073 156 2HE LYS 22 1HE LYS 22 10.460 -4.726 -4.726 157 1HZ LYS 22 2HZ LYS 22 12.264 -3.424 -3.424 158 2HZ LYS 22 1HZ LYS 22 12.845 -4.923 -4.923 159 3HZ LYS 22 3HZ LYS 22 12.774 -4.599 -4.599 160 H ARG 23 H ARG 23 5.041 -4.679 -4.679 161 HA ARG 23 HA ARG 23 5.560 -7.337 -7.337 162 1HB ARG 23 2HB ARG 23 5.067 -5.331 -5.331 163 2HB ARG 23 1HB ARG 23 3.383 -5.473 -5.473 164 1HG ARG 23 2HG ARG 23 3.653 -7.977 -7.977 165 2HG ARG 23 1HG ARG 23 5.026 -7.372 -7.372 166 1HD ARG 23 2HD ARG 23 3.313 -5.544 -5.544 167 2HD ARG 23 1HD ARG 23 2.110 -6.726 -6.726 168 HE ARG 23 HE ARG 23 2.688 -8.024 -8.024 169 1HH1 ARG 23 1HH1 ARG 23 5.162 -5.611 -5.611 170 2HH1 ARG 23 2HH1 ARG 23 6.007 -5.973 -5.973 171 1HH2 ARG 23 1HH2 ARG 23 3.820 -8.463 -8.463 172 2HH2 ARG 23 2HH2 ARG 23 5.256 -7.572 -7.572 173 H ARG 24 H ARG 24 2.873 -5.731 -5.731 174 HA ARG 24 HA ARG 24 0.965 -7.796 -7.796 175 1HB ARG 24 2HB ARG 24 0.516 -5.440 -5.440 176 2HB ARG 24 1HB ARG 24 1.233 -5.893 -5.893 177 1HG ARG 24 2HG ARG 24 -0.454 -7.513 -7.513 178 2HG ARG 24 1HG ARG 24 -1.022 -7.476 -7.476 179 1HD ARG 24 2HD ARG 24 -1.962 -5.305 -5.305 180 2HD ARG 24 1HD ARG 24 -1.114 -5.038 -5.038 181 HE ARG 24 HE ARG 24 -3.606 -6.449 -6.449 182 1HH1 ARG 24 1HH1 ARG 24 -0.749 -6.146 -6.146 183 2HH1 ARG 24 2HH1 ARG 24 -1.531 -6.770 -6.770 184 1HH2 ARG 24 1HH2 ARG 24 -4.588 -7.257 -7.257 185 2HH2 ARG 24 2HH2 ARG 24 -3.686 -7.396 -7.396 186 H GLU 25 H GLU 25 3.596 -7.244 -7.244 187 HA GLU 25 HA GLU 25 2.836 -9.337 -9.337 188 1HB GLU 25 2HB GLU 25 5.352 -7.722 -7.722 189 2HB GLU 25 1HB GLU 25 5.268 -9.047 -9.047 190 1HG GLU 25 2HG GLU 25 3.205 -7.930 -7.930 191 2HG GLU 25 1HG GLU 25 3.575 -6.539 -6.539 192 H GLN 26 H GLN 26 5.245 -9.018 -9.018 193 HA GLN 26 HA GLN 26 6.340 -11.613 -11.613 194 1HB GLN 26 2HB GLN 26 7.123 -9.511 -9.511 195 2HB GLN 26 1HB GLN 26 6.177 -10.278 -10.278 196 1HG GLN 26 2HG GLN 26 7.555 -12.143 -12.143 197 2HG GLN 26 1HG GLN 26 8.089 -11.961 -11.961 198 1HE2 GLN 26 2HE2 GLN 26 10.441 -10.521 -10.521 199 2HE2 GLN 26 1HE2 GLN 26 9.269 -11.729 -11.729 200 H LEU 27 H LEU 27 3.625 -10.325 -10.325 201 HA LEU 27 HA LEU 27 3.094 -12.615 -12.615 202 1HB LEU 27 2HB LEU 27 1.465 -10.261 -10.261 203 2HB LEU 27 1HB LEU 27 0.665 -11.622 -11.622 204 HG LEU 27 HG LEU 27 3.125 -10.350 -10.350 205 1HD1 LEU 27 1HD1 LEU 27 1.265 -8.654 -8.654 206 2HD1 LEU 27 3HD1 LEU 27 0.271 -9.615 -9.615 207 3HD1 LEU 27 2HD1 LEU 27 1.752 -8.858 -8.858 208 1HD2 LEU 27 3HD2 LEU 27 2.303 -12.597 -12.597 209 2HD2 LEU 27 2HD2 LEU 27 2.285 -11.367 -11.367 210 3HD2 LEU 27 1HD2 LEU 27 0.783 -11.828 -11.828 211 H LYS 28 H LYS 28 2.025 -11.638 -11.638 212 HA LYS 28 HA LYS 28 0.200 -13.805 -13.805 213 1HB LYS 28 2HB LYS 28 0.421 -11.551 -11.551 214 2HB LYS 28 1HB LYS 28 1.582 -12.454 -12.454 215 1HG LYS 28 2HG LYS 28 -0.097 -14.170 -14.170 216 2HG LYS 28 1HG LYS 28 -1.259 -13.347 -13.347 217 1HD LYS 28 2HD LYS 28 -0.813 -11.288 -11.288 218 2HD LYS 28 1HD LYS 28 -0.189 -12.487 -12.487 219 1HE LYS 28 2HE LYS 28 -2.355 -13.748 -13.748 220 2HE LYS 28 1HE LYS 28 -2.967 -12.393 -12.393 221 1HZ LYS 28 1HZ LYS 28 -1.828 -11.996 -11.996 222 2HZ LYS 28 3HZ LYS 28 -3.457 -12.416 -12.416 223 3HZ LYS 28 2HZ LYS 28 -2.859 -10.971 -10.971 224 H HIS 29 H HIS 29 3.588 -13.248 -13.248 225 HA HIS 29 HA HIS 29 3.977 -15.602 -15.602 226 1HB HIS 29 2HB HIS 29 5.876 -13.863 -13.863 227 2HB HIS 29 1HB HIS 29 6.421 -15.273 -15.273 228 HD1 HIS 29 HD1 HIS 29 4.903 -15.134 -15.134 229 HD2 HIS 29 HD2 HIS 29 6.386 -11.697 -11.697 230 HE1 HIS 29 HE1 HIS 29 5.077 -13.372 -13.372 231 H LYS 30 H LYS 30 4.071 -14.943 -14.943 232 HA LYS 30 HA LYS 30 5.234 -17.452 -17.452 233 1HB LYS 30 2HB LYS 30 3.659 -15.400 -15.400 234 2HB LYS 30 1HB LYS 30 4.376 -16.841 -16.841 235 1HG LYS 30 2HG LYS 30 6.546 -16.087 -16.087 236 2HG LYS 30 1HG LYS 30 6.112 -15.089 -15.089 237 1HD LYS 30 2HD LYS 30 6.382 -13.430 -13.430 238 2HD LYS 30 1HD LYS 30 4.674 -13.796 -13.796 239 1HE LYS 30 2HE LYS 30 5.239 -15.316 -15.316 240 2HE LYS 30 1HE LYS 30 6.958 -15.038 -15.038 241 1HZ LYS 30 2HZ LYS 30 6.628 -12.701 -12.701 242 2HZ LYS 30 1HZ LYS 30 4.973 -12.970 -12.970 243 3HZ LYS 30 3HZ LYS 30 6.123 -13.671 -13.671 244 H LEU 31 H LEU 31 1.918 -16.163 -16.163 245 HA LEU 31 HA LEU 31 0.658 -18.492 -18.492 246 1HB LEU 31 2HB LEU 31 -0.223 -16.004 -16.004 247 2HB LEU 31 1HB LEU 31 -0.818 -16.806 -16.806 248 HG LEU 31 HG LEU 31 -1.252 -18.192 -18.192 249 1HD1 LEU 31 1HD1 LEU 31 -1.834 -15.651 -15.651 250 2HD1 LEU 31 3HD1 LEU 31 -3.178 -16.057 -16.057 251 3HD1 LEU 31 2HD1 LEU 31 -3.039 -16.833 -16.833 252 1HD2 LEU 31 1HD2 LEU 31 -2.772 -17.824 -17.824 253 2HD2 LEU 31 3HD2 LEU 31 -2.009 -19.297 -19.297 254 3HD2 LEU 31 2HD2 LEU 31 -3.449 -18.662 -18.662 255 H GLU 32 H GLU 32 1.391 -17.390 -17.390 256 HA GLU 32 HA GLU 32 0.045 -19.442 -19.442 257 1HB GLU 32 2HB GLU 32 2.352 -17.638 -17.638 258 2HB GLU 32 1HB GLU 32 1.828 -18.904 -18.904 259 1HG GLU 32 2HG GLU 32 -0.240 -17.083 -17.083 260 2HG GLU 32 1HG GLU 32 0.773 -16.477 -16.477 261 H GLN 33 H GLN 33 3.301 -19.219 -19.219 262 HA GLN 33 HA GLN 33 3.873 -21.966 -21.966 263 1HB GLN 33 2HB GLN 33 5.587 -19.699 -19.699 264 2HB GLN 33 1HB GLN 33 6.186 -21.358 -21.358 265 1HG GLN 33 2HG GLN 33 5.031 -20.055 -20.055 266 2HG GLN 33 1HG GLN 33 6.756 -20.083 -20.083 267 1HE2 GLN 33 2HE2 GLN 33 7.152 -23.514 -23.514 268 2HE2 GLN 33 1HE2 GLN 33 7.867 -22.160 -22.160 269 H LEU 34 H LEU 34 1.962 -21.392 -21.392 270 HA LEU 34 HA LEU 34 1.386 -22.196 -22.196 271 1HB LEU 34 2HB LEU 34 3.870 -23.893 -23.893 272 2HB LEU 34 1HB LEU 34 2.592 -24.162 -24.162 273 HG LEU 34 HG LEU 34 2.103 -24.081 -24.081 274 1HD1 LEU 34 1HD1 LEU 34 2.677 -26.392 -26.392 275 2HD1 LEU 34 3HD1 LEU 34 1.846 -26.604 -26.604 276 3HD1 LEU 34 2HD1 LEU 34 3.498 -25.986 -25.986 277 1HD2 LEU 34 1HD2 LEU 34 0.469 -24.614 -24.614 278 2HD2 LEU 34 3HD2 LEU 34 0.036 -23.721 -23.721 279 3HD2 LEU 34 2HD2 LEU 34 0.070 -25.483 -25.483 280 1HN NH2 35 1HT LEU 34 2.047 -22.067 -22.067 281 2HN NH2 35 2HT LEU 34 3.351 -21.069 -21.069 282 1H ACE 2 1HA ACE 2 4.855 25.959 25.959 283 2H ACE 2 2HA ACE 2 6.154 25.020 25.020 284 3H ACE 2 3HA ACE 2 5.113 26.025 26.025 285 H CYS 3 H CYS 3 2.689 25.474 25.474 286 HA CYS 3 HA CYS 3 2.374 22.680 22.680 287 1HB CYS 3 2HB CYS 3 0.263 24.826 24.826 288 2HB CYS 3 1HB CYS 3 0.045 23.253 23.253 289 H GLY 4 H GLY 4 2.781 21.499 21.499 290 1HA GLY 4 2HA GLY 4 0.904 21.930 21.930 291 2HA GLY 4 1HA GLY 4 2.517 21.244 21.244 292 H GLY 5 H GLY 5 0.041 20.054 20.054 293 1HA GLY 5 2HA GLY 5 -0.353 17.692 17.692 294 2HA GLY 5 1HA GLY 5 0.211 17.539 17.539 295 H MET 6 H MET 6 -1.187 19.404 19.404 296 HA MET 6 HA MET 6 -3.129 19.538 19.538 297 1HB MET 6 2HB MET 6 -5.049 20.397 20.397 298 2HB MET 6 1HB MET 6 -3.544 21.194 21.194 299 1HG MET 6 2HG MET 6 -3.354 19.918 19.918 300 2HG MET 6 1HG MET 6 -4.661 18.839 18.839 301 1HE MET 6 3HE MET 6 -3.393 21.777 21.777 302 2HE MET 6 2HE MET 6 -4.730 22.787 22.787 303 3HE MET 6 1HE MET 6 -4.149 22.924 22.924 304 H ARG 7 H ARG 7 -5.707 18.878 18.878 305 HA ARG 7 HA ARG 7 -5.696 16.074 16.074 306 1HB ARG 7 2HB ARG 7 -8.184 16.345 16.345 307 2HB ARG 7 1HB ARG 7 -7.282 17.448 17.448 308 1HG ARG 7 2HG ARG 7 -7.725 19.301 19.301 309 2HG ARG 7 1HG ARG 7 -8.023 18.312 18.312 310 1HD ARG 7 2HD ARG 7 -9.826 18.041 18.041 311 2HD ARG 7 1HD ARG 7 -10.048 19.396 19.396 312 HE ARG 7 HE ARG 7 -9.946 17.237 17.237 313 1HH1 ARG 7 1HH1 ARG 7 -11.826 18.011 18.011 314 2HH1 ARG 7 2HH1 ARG 7 -13.190 17.078 17.078 315 1HH2 ARG 7 1HH2 ARG 7 -11.747 16.030 16.030 316 2HH2 ARG 7 2HH2 ARG 7 -13.147 15.964 15.964 317 H ARG 8 H ARG 8 -6.349 18.021 18.021 318 HA ARG 8 HA ARG 8 -7.920 16.269 16.269 319 1HB ARG 8 2HB ARG 8 -6.007 18.460 18.460 320 2HB ARG 8 1HB ARG 8 -6.511 17.388 17.388 321 1HG ARG 8 2HG ARG 8 -8.835 17.890 17.890 322 2HG ARG 8 1HG ARG 8 -8.462 18.760 18.760 323 1HD ARG 8 2HD ARG 8 -7.796 20.636 20.636 324 2HD ARG 8 1HD ARG 8 -7.047 19.723 19.723 325 HE ARG 8 HE ARG 8 -9.720 19.335 19.335 326 1HH1 ARG 8 1HH1 ARG 8 -7.721 22.175 22.175 327 2HH1 ARG 8 2HH1 ARG 8 -8.736 23.176 23.176 328 1HH2 ARG 8 1HH2 ARG 8 -11.016 20.675 20.675 329 2HH2 ARG 8 2HH2 ARG 8 -10.587 22.336 22.336 330 H LYS 9 H LYS 9 -4.411 16.736 16.736 331 HA LYS 9 HA LYS 9 -4.047 14.383 14.383 332 1HB LYS 9 2HB LYS 9 -2.000 15.848 15.848 333 2HB LYS 9 1HB LYS 9 -1.654 14.707 14.707 334 1HG LYS 9 2HG LYS 9 -3.171 16.315 16.315 335 2HG LYS 9 1HG LYS 9 -2.777 17.489 17.489 336 1HD LYS 9 2HD LYS 9 -0.569 17.604 17.604 337 2HD LYS 9 1HD LYS 9 -0.507 15.911 15.911 338 1HE LYS 9 2HE LYS 9 -1.994 16.574 16.574 339 2HE LYS 9 1HE LYS 9 -1.633 18.248 18.248 340 1HZ LYS 9 2HZ LYS 9 0.556 16.306 16.306 341 2HZ LYS 9 1HZ LYS 9 -0.142 17.018 17.018 342 3HZ LYS 9 3HZ LYS 9 0.582 17.993 17.993 343 H ASN 10 H ASN 10 -3.671 15.043 15.043 344 HA ASN 10 HA ASN 10 -2.587 12.549 12.549 345 1HB ASN 10 2HB ASN 10 -4.045 14.727 14.727 346 2HB ASN 10 1HB ASN 10 -3.838 13.173 13.173 347 1HD2 ASN 10 2HD2 ASN 10 -0.842 15.440 15.440 348 2HD2 ASN 10 1HD2 ASN 10 -2.509 15.712 15.712 349 H ASP 11 H ASP 11 -5.886 13.618 13.618 350 HA ASP 11 HA ASP 11 -7.242 11.447 11.447 351 1HB ASP 11 2HB ASP 11 -7.921 13.505 13.505 352 2HB ASP 11 1HB ASP 11 -8.963 12.088 12.088 353 H THR 12 H THR 12 -6.347 12.006 12.006 354 HA THR 12 HA THR 12 -7.215 9.501 9.501 355 HB THR 12 HB THR 12 -5.859 9.971 9.971 356 HG1 THR 12 HG1 THR 12 -4.766 12.102 12.102 357 1HG2 THR 12 2HG2 THR 12 -7.963 11.320 11.320 358 2HG2 THR 12 1HG2 THR 12 -6.884 12.616 12.616 359 3HG2 THR 12 3HG2 THR 12 -6.843 12.051 12.051 360 H HIS 13 H HIS 13 -4.243 10.534 10.534 361 HA HIS 13 HA HIS 13 -2.606 8.340 8.340 362 1HB HIS 13 2HB HIS 13 -2.605 10.405 10.405 363 2HB HIS 13 1HB HIS 13 -1.604 8.974 8.974 364 HD1 HIS 13 HD1 HIS 13 -0.441 8.395 8.395 365 HD2 HIS 13 HD2 HIS 13 -0.945 12.313 12.313 366 HE1 HIS 13 HE1 HIS 13 1.173 9.819 9.819 367 H GLN 14 H GLN 14 -4.663 8.918 8.918 368 HA GLN 14 HA GLN 14 -4.156 6.507 6.507 369 1HB GLN 14 2HB GLN 14 -5.545 8.660 8.660 370 2HB GLN 14 1HB GLN 14 -6.898 7.684 7.684 371 1HG GLN 14 2HG GLN 14 -6.115 5.822 5.822 372 2HG GLN 14 1HG GLN 14 -4.892 6.913 6.913 373 1HE2 GLN 14 2HE2 GLN 14 -8.132 7.018 7.018 374 2HE2 GLN 14 1HE2 GLN 14 -7.234 5.703 5.703 375 H GLN 15 H GLN 15 -6.338 7.267 7.267 376 HA GLN 15 HA GLN 15 -7.954 4.957 4.957 377 1HB GLN 15 2HB GLN 15 -8.100 7.144 7.144 378 2HB GLN 15 1HB GLN 15 -7.199 6.157 6.157 379 1HG GLN 15 2HG GLN 15 -8.968 4.342 4.342 380 2HG GLN 15 1HG GLN 15 -9.919 5.611 5.611 381 1HE2 GLN 15 2HE2 GLN 15 -9.283 5.799 5.799 382 2HE2 GLN 15 1HE2 GLN 15 -8.223 4.887 4.887 383 H ASP 16 H ASP 16 -5.048 5.646 5.646 384 HA ASP 16 HA ASP 16 -4.848 3.089 3.089 385 1HB ASP 16 2HB ASP 16 -3.580 5.346 5.346 386 2HB ASP 16 1HB ASP 16 -2.386 4.680 4.680 387 H ILE 17 H ILE 17 -3.418 4.454 4.454 388 HA ILE 17 HA ILE 17 -1.807 2.239 2.239 389 HB ILE 17 HB ILE 17 -2.896 4.623 4.623 390 1HG1 ILE 17 2HG1 ILE 17 -0.364 4.643 4.643 391 2HG1 ILE 17 1HG1 ILE 17 -0.222 3.401 3.401 392 1HG2 ILE 17 2HG2 ILE 17 -1.936 2.111 2.111 393 2HG2 ILE 17 1HG2 ILE 17 -1.593 3.688 3.688 394 3HG2 ILE 17 3HG2 ILE 17 -3.262 3.180 3.180 395 1HD1 ILE 17 1HD1 ILE 17 -1.501 5.004 5.004 396 2HD1 ILE 17 3HD1 ILE 17 -1.203 6.242 6.242 397 3HD1 ILE 17 2HD1 ILE 17 0.152 5.463 5.463 398 H ASP 18 H ASP 18 -4.813 3.222 3.222 399 HA ASP 18 HA ASP 18 -5.307 0.990 0.990 400 1HB ASP 18 2HB ASP 18 -7.066 3.039 3.039 401 2HB ASP 18 1HB ASP 18 -7.843 1.595 1.595 402 H ASP 19 H ASP 19 -6.217 1.473 1.473 403 HA ASP 19 HA ASP 19 -7.667 -0.926 -0.926 404 1HB ASP 19 2HB ASP 19 -7.409 1.128 1.128 405 2HB ASP 19 1HB ASP 19 -6.014 0.243 0.243 406 H LEU 20 H LEU 20 -4.239 -0.198 -0.198 407 HA LEU 20 HA LEU 20 -3.482 -2.781 -2.781 408 1HB LEU 20 2HB LEU 20 -1.889 -0.535 -0.535 409 2HB LEU 20 1HB LEU 20 -1.164 -2.032 -2.032 410 HG LEU 20 HG LEU 20 -2.949 -0.336 -0.336 411 1HD1 LEU 20 3HD1 LEU 20 -0.018 -0.052 -0.052 412 2HD1 LEU 20 2HD1 LEU 20 -0.632 0.384 0.384 413 3HD1 LEU 20 1HD1 LEU 20 -1.244 1.207 1.207 414 1HD2 LEU 20 2HD2 LEU 20 -0.910 -2.531 -2.531 415 2HD2 LEU 20 1HD2 LEU 20 -2.618 -2.537 -2.537 416 3HD2 LEU 20 3HD2 LEU 20 -1.486 -1.511 -1.511 417 H LYS 21 H LYS 21 -3.758 -1.243 -1.243 418 HA LYS 21 HA LYS 21 -2.482 -3.360 -3.360 419 1HB LYS 21 2HB LYS 21 -4.274 -1.078 -1.078 420 2HB LYS 21 1HB LYS 21 -3.587 -2.238 -2.238 421 1HG LYS 21 2HG LYS 21 -1.735 -0.935 -0.935 422 2HG LYS 21 1HG LYS 21 -2.317 0.031 0.031 423 1HD LYS 21 2HD LYS 21 -1.576 -1.789 -1.789 424 2HD LYS 21 1HD LYS 21 -0.881 -2.636 -2.636 425 1HE LYS 21 2HE LYS 21 0.742 -0.964 -0.964 426 2HE LYS 21 1HE LYS 21 -0.141 0.225 0.225 427 1HZ LYS 21 1HZ LYS 21 0.306 -1.103 -1.103 428 2HZ LYS 21 3HZ LYS 21 1.177 -2.222 -2.222 429 3HZ LYS 21 2HZ LYS 21 1.751 -0.633 -0.633 430 H ARG 22 H ARG 22 -5.860 -2.413 -2.413 431 HA ARG 22 HA ARG 22 -7.046 -4.475 -4.475 432 1HB ARG 22 2HB ARG 22 -9.079 -4.031 -4.031 433 2HB ARG 22 1HB ARG 22 -8.359 -2.560 -2.560 434 1HG ARG 22 2HG ARG 22 -8.506 -1.825 -1.825 435 2HG ARG 22 1HG ARG 22 -7.035 -2.769 -2.769 436 1HD ARG 22 2HD ARG 22 -8.641 -3.371 -3.371 437 2HD ARG 22 1HD ARG 22 -8.442 -4.731 -4.731 438 HE ARG 22 HE ARG 22 -10.625 -3.021 -3.021 439 1HH1 ARG 22 1HH1 ARG 22 -9.674 -5.623 -5.623 440 2HH1 ARG 22 2HH1 ARG 22 -11.286 -6.227 -6.227 441 1HH2 ARG 22 1HH2 ARG 22 -12.710 -3.844 -3.844 442 2HH2 ARG 22 2HH2 ARG 22 -12.991 -5.231 -5.231 443 H GLN 23 H GLN 23 -5.834 -4.351 -4.351 444 HA GLN 23 HA GLN 23 -6.954 -6.888 -6.888 445 1HB GLN 23 2HB GLN 23 -5.093 -4.900 -4.900 446 2HB GLN 23 1HB GLN 23 -5.017 -6.557 -6.557 447 1HG GLN 23 2HG GLN 23 -7.739 -5.409 -5.409 448 2HG GLN 23 1HG GLN 23 -6.759 -4.731 -4.731 449 1HE2 GLN 23 2HE2 GLN 23 -7.218 -8.801 -8.801 450 2HE2 GLN 23 1HE2 GLN 23 -6.736 -8.109 -8.109 451 H ASN 24 H ASN 24 -3.655 -5.755 -5.755 452 HA ASN 24 HA ASN 24 -2.434 -8.303 -8.303 453 1HB ASN 24 2HB ASN 24 -1.596 -5.847 -5.847 454 2HB ASN 24 1HB ASN 24 -0.576 -7.241 -7.241 455 1HD2 ASN 24 2HD2 ASN 24 0.438 -5.205 -5.205 456 2HD2 ASN 24 1HD2 ASN 24 0.850 -5.651 -5.651 457 H ALA 25 H ALA 25 -4.112 -6.548 -6.548 458 HA ALA 25 HA ALA 25 -3.294 -8.077 -8.077 459 1HB ALA 25 1HB ALA 25 -5.904 -6.623 -6.623 460 2HB ALA 25 3HB ALA 25 -5.386 -7.260 -7.260 461 3HB ALA 25 2HB ALA 25 -4.472 -5.965 -5.965 462 H LEU 26 H LEU 26 -6.133 -8.393 -8.393 463 HA LEU 26 HA LEU 26 -7.240 -10.664 -10.664 464 1HB LEU 26 2HB LEU 26 -7.567 -9.299 -9.299 465 2HB LEU 26 1HB LEU 26 -8.052 -10.994 -10.994 466 HG LEU 26 HG LEU 26 -9.244 -10.270 -10.270 467 1HD1 LEU 26 1HD1 LEU 26 -8.226 -7.951 -7.951 468 2HD1 LEU 26 3HD1 LEU 26 -9.282 -7.673 -7.673 469 3HD1 LEU 26 2HD1 LEU 26 -9.977 -7.982 -7.982 470 1HD2 LEU 26 2HD2 LEU 26 -10.180 -10.986 -10.986 471 2HD2 LEU 26 1HD2 LEU 26 -11.254 -10.164 -10.164 472 3HD2 LEU 26 3HD2 LEU 26 -10.519 -9.267 -9.267 473 H LEU 27 H LEU 27 -4.866 -10.320 -10.320 474 HA LEU 27 HA LEU 27 -4.686 -13.095 -13.095 475 1HB LEU 27 2HB LEU 27 -2.689 -10.856 -10.856 476 2HB LEU 27 1HB LEU 27 -2.552 -12.472 -12.472 477 HG LEU 27 HG LEU 27 -5.056 -10.854 -10.854 478 1HD1 LEU 27 1HD1 LEU 27 -2.849 -9.617 -9.617 479 2HD1 LEU 27 3HD1 LEU 27 -2.775 -10.804 -10.804 480 3HD1 LEU 27 2HD1 LEU 27 -4.156 -9.713 -9.713 481 1HD2 LEU 27 1HD2 LEU 27 -5.024 -13.252 -13.252 482 2HD2 LEU 27 3HD2 LEU 27 -5.166 -12.241 -12.241 483 3HD2 LEU 27 2HD2 LEU 27 -3.615 -12.973 -12.973 484 H GLU 28 H GLU 28 -2.571 -10.941 -10.941 485 HA GLU 28 HA GLU 28 -0.760 -12.890 -12.890 486 1HB GLU 28 2HB GLU 28 -0.442 -10.423 -10.423 487 2HB GLU 28 1HB GLU 28 -1.646 -10.421 -10.421 488 1HG GLU 28 2HG GLU 28 -0.243 -11.425 -11.425 489 2HG GLU 28 1HG GLU 28 0.550 -12.404 -12.404 490 H GLN 29 H GLN 29 -3.770 -11.707 -11.707 491 HA GLN 29 HA GLN 29 -3.695 -13.110 -13.110 492 1HB GLN 29 2HB GLN 29 -5.417 -11.373 -11.373 493 2HB GLN 29 1HB GLN 29 -6.245 -12.735 -12.735 494 1HG GLN 29 2HG GLN 29 -7.270 -12.789 -12.789 495 2HG GLN 29 1HG GLN 29 -5.874 -13.808 -13.808 496 1HE2 GLN 29 2HE2 GLN 29 -4.751 -11.618 -11.618 497 2HE2 GLN 29 1HE2 GLN 29 -4.835 -13.202 -13.202 498 H GLN 30 H GLN 30 -4.500 -14.204 -14.204 499 HA GLN 30 HA GLN 30 -5.491 -16.779 -16.779 500 1HB GLN 30 2HB GLN 30 -5.246 -15.389 -15.389 501 2HB GLN 30 1HB GLN 30 -5.184 -17.151 -17.151 502 1HG GLN 30 2HG GLN 30 -7.488 -16.660 -16.660 503 2HG GLN 30 1HG GLN 30 -7.281 -17.056 -17.056 504 1HE2 GLN 30 2HE2 GLN 30 -8.513 -13.359 -13.359 505 2HE2 GLN 30 1HE2 GLN 30 -8.296 -14.589 -14.589 506 H VAL 31 H VAL 31 -2.573 -15.380 -15.380 507 HA VAL 31 HA VAL 31 -1.200 -17.788 -17.788 508 HB VAL 31 HB VAL 31 -0.029 -15.109 -15.109 509 1HG1 VAL 31 2HG1 VAL 31 1.544 -17.054 -17.054 510 2HG1 VAL 31 1HG1 VAL 31 1.133 -17.356 -17.356 511 3HG1 VAL 31 3HG1 VAL 31 1.943 -15.856 -15.856 512 1HG2 VAL 31 2HG2 VAL 31 -1.699 -15.648 -15.648 513 2HG2 VAL 31 1HG2 VAL 31 -0.555 -14.311 -14.311 514 3HG2 VAL 31 3HG2 VAL 31 -0.084 -15.813 -15.813 515 H ARG 32 H ARG 32 -1.623 -15.910 -15.910 516 HA ARG 32 HA ARG 32 0.403 -17.201 -17.201 517 1HB ARG 32 2HB ARG 32 -2.053 -15.617 -15.617 518 2HB ARG 32 1HB ARG 32 -0.970 -16.312 -16.312 519 1HG ARG 32 2HG ARG 32 0.244 -14.716 -14.716 520 2HG ARG 32 1HG ARG 32 -0.590 -13.845 -13.845 521 1HD ARG 32 2HD ARG 32 1.643 -15.855 -15.855 522 2HD ARG 32 1HD ARG 32 1.799 -14.108 -14.108 523 HE ARG 32 HE ARG 32 0.731 -15.899 -15.899 524 1HH1 ARG 32 1HH1 ARG 32 0.527 -12.645 -12.645 525 2HH1 ARG 32 2HH1 ARG 32 -0.055 -11.978 -11.978 526 1HH2 ARG 32 1HH2 ARG 32 -0.030 -14.988 -14.988 527 2HH2 ARG 32 2HH2 ARG 32 -0.369 -13.292 -13.292 528 H ALA 33 H ALA 33 -3.062 -17.752 -17.752 529 HA ALA 33 HA ALA 33 -3.381 -19.785 -19.785 530 1HB ALA 33 2HB ALA 33 -4.873 -19.065 -19.065 531 2HB ALA 33 1HB ALA 33 -5.309 -20.498 -20.498 532 3HB ALA 33 3HB ALA 33 -5.391 -18.903 -18.903 533 H LEU 34 H LEU 34 -2.474 -19.886 -19.886 534 HA LEU 34 HA LEU 34 -2.318 -22.771 -22.771 535 1HB LEU 34 2HB LEU 34 -1.702 -20.558 -20.558 536 2HB LEU 34 1HB LEU 34 -1.035 -22.161 -22.161 537 HG LEU 34 HG LEU 34 -3.202 -21.863 -21.863 538 1HD1 LEU 34 2HD1 LEU 34 -2.388 -24.048 -24.048 539 2HD1 LEU 34 1HD1 LEU 34 -3.899 -23.746 -23.746 540 3HD1 LEU 34 3HD1 LEU 34 -3.912 -23.997 -23.997 541 1HD2 LEU 34 1HD2 LEU 34 -4.196 -20.255 -20.255 542 2HD2 LEU 34 3HD2 LEU 34 -5.267 -21.629 -21.629 543 3HD2 LEU 34 2HD2 LEU 34 -4.316 -21.535 -21.535 544 1HN NH2 35 1HT LEU 34 -0.576 -23.931 -23.931 545 2HN NH2 35 2HT LEU 34 1.001 -23.330 -23.330 Start of MODEL 28 1 1H ACE 2 1HA ACE 2 6.077 21.337 21.337 2 2H ACE 2 2HA ACE 2 4.900 20.270 20.270 3 3H ACE 2 3HA ACE 2 6.406 20.661 20.661 4 H CYS 3 H CYS 3 5.438 21.554 21.554 5 HA CYS 3 HA CYS 3 4.427 24.275 24.275 6 1HB CYS 3 2HB CYS 3 2.505 22.465 22.465 7 2HB CYS 3 1HB CYS 3 2.882 22.524 22.524 8 H GLY 4 H GLY 4 5.128 21.679 21.679 9 1HA GLY 4 2HA GLY 4 7.166 22.952 22.952 10 2HA GLY 4 1HA GLY 4 5.679 23.438 23.438 11 H GLY 5 H GLY 5 4.846 22.123 22.123 12 1HA GLY 5 2HA GLY 5 6.228 19.799 19.799 13 2HA GLY 5 1HA GLY 5 4.651 20.326 20.326 14 H VAL 6 H VAL 6 3.452 20.324 20.324 15 HA VAL 6 HA VAL 6 2.453 17.684 17.684 16 HB VAL 6 HB VAL 6 1.195 19.619 19.619 17 1HG1 VAL 6 3HG1 VAL 6 3.378 20.551 20.551 18 2HG1 VAL 6 2HG1 VAL 6 2.894 19.552 19.552 19 3HG1 VAL 6 1HG1 VAL 6 1.825 20.828 20.828 20 1HG2 VAL 6 1HG2 VAL 6 1.142 17.086 17.086 21 2HG2 VAL 6 3HG2 VAL 6 0.066 18.351 18.351 22 3HG2 VAL 6 2HG2 VAL 6 1.532 17.947 17.947 23 H GLN 7 H GLN 7 5.093 19.252 19.252 24 HA GLN 7 HA GLN 7 5.523 17.348 17.348 25 1HB GLN 7 2HB GLN 7 6.606 19.617 19.617 26 2HB GLN 7 1HB GLN 7 7.663 18.962 18.962 27 1HG GLN 7 2HG GLN 7 8.974 18.561 18.561 28 2HG GLN 7 1HG GLN 7 8.052 17.057 17.057 29 1HE2 GLN 7 2HE2 GLN 7 7.867 18.908 18.908 30 2HE2 GLN 7 1HE2 GLN 7 9.195 18.719 18.719 31 H ALA 8 H ALA 8 6.454 17.446 17.446 32 HA ALA 8 HA ALA 8 8.272 15.217 15.217 33 1HB ALA 8 1HB ALA 8 7.000 16.707 16.707 34 2HB ALA 8 3HB ALA 8 7.982 15.265 15.265 35 3HB ALA 8 2HB ALA 8 8.693 16.693 16.693 36 H GLU 9 H GLU 9 4.938 15.693 15.693 37 HA GLU 9 HA GLU 9 4.513 12.992 12.992 38 1HB GLU 9 2HB GLU 9 2.456 15.040 15.040 39 2HB GLU 9 1HB GLU 9 2.149 13.576 13.576 40 1HG GLU 9 2HG GLU 9 3.485 14.398 14.398 41 2HG GLU 9 1HG GLU 9 4.003 15.795 15.795 42 H GLU 10 H GLU 10 3.945 14.786 14.786 43 HA GLU 10 HA GLU 10 2.515 12.785 12.785 44 1HB GLU 10 2HB GLU 10 2.807 15.216 15.216 45 2HB GLU 10 1HB GLU 10 4.407 14.762 14.762 46 1HG GLU 10 2HG GLU 10 3.456 13.157 13.157 47 2HG GLU 10 1HG GLU 10 1.845 13.390 13.390 48 H GLN 11 H GLN 11 5.973 13.447 13.447 49 HA GLN 11 HA GLN 11 6.905 11.561 11.561 50 1HB GLN 11 2HB GLN 11 8.245 13.398 13.398 51 2HB GLN 11 1HB GLN 11 8.361 12.290 12.290 52 1HG GLN 11 2HG GLN 11 9.449 10.614 10.614 53 2HG GLN 11 1HG GLN 11 9.205 11.590 11.590 54 1HE2 GLN 11 2HE2 GLN 11 12.667 12.148 12.148 55 2HE2 GLN 11 1HE2 GLN 11 11.814 10.727 10.727 56 H LYS 12 H LYS 12 5.899 11.272 11.272 57 HA LYS 12 HA LYS 12 6.896 8.590 8.590 58 1HB LYS 12 2HB LYS 12 6.451 10.266 10.266 59 2HB LYS 12 1HB LYS 12 4.737 9.915 9.915 60 1HG LYS 12 2HG LYS 12 6.554 7.571 7.571 61 2HG LYS 12 1HG LYS 12 6.278 8.516 8.516 62 1HD LYS 12 2HD LYS 12 3.738 8.349 8.349 63 2HD LYS 12 1HD LYS 12 4.373 6.851 6.851 64 1HE LYS 12 2HE LYS 12 4.970 5.999 5.999 65 2HE LYS 12 1HE LYS 12 4.867 7.588 7.588 66 1HZ LYS 12 3HZ LYS 12 2.415 7.460 7.460 67 2HZ LYS 12 2HZ LYS 12 2.694 5.788 5.788 68 3HZ LYS 12 1HZ LYS 12 2.903 6.604 6.604 69 H LEU 13 H LEU 13 3.856 10.087 10.087 70 HA LEU 13 HA LEU 13 2.228 7.770 7.770 71 1HB LEU 13 2HB LEU 13 2.005 10.336 10.336 72 2HB LEU 13 1HB LEU 13 0.808 9.048 9.048 73 HG LEU 13 HG LEU 13 1.632 10.149 10.149 74 1HD1 LEU 13 1HD1 LEU 13 -0.571 11.116 11.116 75 2HD1 LEU 13 3HD1 LEU 13 -0.443 11.548 11.548 76 3HD1 LEU 13 2HD1 LEU 13 0.811 12.051 12.051 77 1HD2 LEU 13 1HD2 LEU 13 -0.840 8.709 8.709 78 2HD2 LEU 13 3HD2 LEU 13 0.445 7.986 7.986 79 3HD2 LEU 13 2HD2 LEU 13 -0.583 9.239 9.239 80 H ILE 14 H ILE 14 4.201 9.163 9.163 81 HA ILE 14 HA ILE 14 3.390 7.374 7.374 82 HB ILE 14 HB ILE 14 6.031 8.832 8.832 83 1HG1 ILE 14 2HG1 ILE 14 3.698 9.773 9.773 84 2HG1 ILE 14 1HG1 ILE 14 3.735 10.125 10.125 85 1HG2 ILE 14 3HG2 ILE 14 4.637 7.374 7.374 86 2HG2 ILE 14 2HG2 ILE 14 5.690 8.737 8.737 87 3HG2 ILE 14 1HG2 ILE 14 6.337 7.328 7.328 88 1HD1 ILE 14 3HD1 ILE 14 6.189 10.673 10.673 89 2HD1 ILE 14 2HD1 ILE 14 4.835 11.800 11.800 90 3HD1 ILE 14 1HD1 ILE 14 5.608 11.485 11.485 91 H SER 15 H SER 15 6.330 7.433 7.433 92 HA SER 15 HA SER 15 7.398 4.998 4.998 93 1HB SER 15 2HB SER 15 8.510 5.021 5.021 94 2HB SER 15 1HB SER 15 8.901 6.307 6.307 95 HG SER 15 HG SER 15 7.627 6.419 6.419 96 H GLU 16 H GLU 16 4.961 5.719 5.719 97 HA GLU 16 HA GLU 16 4.919 3.227 3.227 98 1HB GLU 16 2HB GLU 16 3.761 5.320 5.320 99 2HB GLU 16 1HB GLU 16 2.551 5.048 5.048 100 1HG GLU 16 2HG GLU 16 1.638 3.234 3.234 101 2HG GLU 16 1HG GLU 16 3.178 2.748 2.748 102 H GLU 17 H GLU 17 2.759 4.463 4.463 103 HA GLU 17 HA GLU 17 1.413 2.028 2.028 104 1HB GLU 17 2HB GLU 17 0.768 3.029 3.029 105 2HB GLU 17 1HB GLU 17 0.496 4.118 4.118 106 1HG GLU 17 2HG GLU 17 2.519 5.347 5.347 107 2HG GLU 17 1HG GLU 17 2.992 4.170 4.170 108 H ASP 18 H ASP 18 4.449 3.291 3.291 109 HA ASP 18 HA ASP 18 4.822 1.544 1.544 110 1HB ASP 18 2HB ASP 18 6.210 3.590 3.590 111 2HB ASP 18 1HB ASP 18 7.011 2.630 2.630 112 H LEU 19 H LEU 19 5.653 1.260 1.260 113 HA LEU 19 HA LEU 19 7.050 -1.194 -1.194 114 1HB LEU 19 2HB LEU 19 6.759 0.521 0.521 115 2HB LEU 19 1HB LEU 19 5.424 -0.549 -0.549 116 HG LEU 19 HG LEU 19 8.020 -1.830 -1.830 117 1HD1 LEU 19 3HD1 LEU 19 8.233 0.250 0.250 118 2HD1 LEU 19 2HD1 LEU 19 7.684 -0.971 -0.971 119 3HD1 LEU 19 1HD1 LEU 19 9.162 -1.233 -1.233 120 1HD2 LEU 19 2HD2 LEU 19 5.673 -2.320 -2.320 121 2HD2 LEU 19 1HD2 LEU 19 6.348 -3.370 -3.370 122 3HD2 LEU 19 3HD2 LEU 19 7.197 -3.163 -3.163 123 H LEU 20 H LEU 20 3.638 -0.399 -0.399 124 HA LEU 20 HA LEU 20 2.704 -3.011 -3.011 125 1HB LEU 20 2HB LEU 20 1.476 -0.474 -0.474 126 2HB LEU 20 1HB LEU 20 0.563 -1.964 -1.964 127 HG LEU 20 HG LEU 20 1.805 -1.445 -1.445 128 1HD1 LEU 20 1HD1 LEU 20 -0.534 -0.015 -0.015 129 2HD1 LEU 20 3HD1 LEU 20 -0.594 -0.444 -0.444 130 3HD1 LEU 20 2HD1 LEU 20 0.696 0.597 0.597 131 1HD2 LEU 20 2HD2 LEU 20 0.555 -3.582 -3.582 132 2HD2 LEU 20 1HD2 LEU 20 0.134 -2.923 -2.923 133 3HD2 LEU 20 3HD2 LEU 20 -0.902 -2.609 -2.609 134 H ARG 21 H ARG 21 3.383 -1.307 -1.307 135 HA ARG 21 HA ARG 21 2.166 -3.128 -3.128 136 1HB ARG 21 2HB ARG 21 4.535 -1.282 -1.282 137 2HB ARG 21 1HB ARG 21 3.750 -2.171 -2.171 138 1HG ARG 21 2HG ARG 21 1.557 -1.076 -1.076 139 2HG ARG 21 1HG ARG 21 2.657 0.072 0.072 140 1HD ARG 21 2HD ARG 21 2.490 -0.567 -0.567 141 2HD ARG 21 1HD ARG 21 1.984 0.929 0.929 142 HE ARG 21 HE ARG 21 4.627 0.687 0.687 143 1HH1 ARG 21 1HH1 ARG 21 2.861 0.681 0.681 144 2HH1 ARG 21 2HH1 ARG 21 4.175 1.356 1.356 145 1HH2 ARG 21 1HH2 ARG 21 6.315 1.566 1.566 146 2HH2 ARG 21 2HH2 ARG 21 6.114 1.852 1.852 147 H LYS 22 H LYS 22 5.370 -3.009 -3.009 148 HA LYS 22 HA LYS 22 6.569 -5.085 -5.085 149 1HB LYS 22 2HB LYS 22 7.532 -3.379 -3.379 150 2HB LYS 22 1HB LYS 22 7.292 -4.773 -4.773 151 1HG LYS 22 2HG LYS 22 9.391 -5.306 -5.306 152 2HG LYS 22 1HG LYS 22 8.455 -6.021 -6.021 153 1HD LYS 22 2HD LYS 22 8.619 -3.509 -3.509 154 2HD LYS 22 1HD LYS 22 10.100 -3.538 -3.538 155 1HE LYS 22 2HE LYS 22 10.954 -4.429 -4.429 156 2HE LYS 22 1HE LYS 22 10.347 -5.922 -5.922 157 1HZ LYS 22 1HZ LYS 22 8.832 -4.196 -4.196 158 2HZ LYS 22 3HZ LYS 22 9.634 -5.630 -5.630 159 3HZ LYS 22 2HZ LYS 22 8.314 -5.681 -5.681 160 H ARG 23 H ARG 23 4.723 -5.101 -5.101 161 HA ARG 23 HA ARG 23 5.005 -7.893 -7.893 162 1HB ARG 23 2HB ARG 23 4.305 -6.104 -6.104 163 2HB ARG 23 1HB ARG 23 2.709 -6.166 -6.166 164 1HG ARG 23 2HG ARG 23 2.428 -7.752 -7.752 165 2HG ARG 23 1HG ARG 23 3.023 -8.781 -8.781 166 1HD ARG 23 2HD ARG 23 5.383 -8.041 -8.041 167 2HD ARG 23 1HD ARG 23 4.407 -7.866 -7.866 168 HE ARG 23 HE ARG 23 3.722 -10.340 -10.340 169 1HH1 ARG 23 1HH1 ARG 23 6.739 -8.775 -8.775 170 2HH1 ARG 23 2HH1 ARG 23 7.510 -10.255 -10.255 171 1HH2 ARG 23 1HH2 ARG 23 4.766 -12.245 -12.245 172 2HH2 ARG 23 2HH2 ARG 23 6.404 -12.204 -12.204 173 H ARG 24 H ARG 24 2.746 -5.943 -5.943 174 HA ARG 24 HA ARG 24 0.700 -7.849 -7.849 175 1HB ARG 24 2HB ARG 24 0.911 -5.284 -5.284 176 2HB ARG 24 1HB ARG 24 1.375 -6.000 -6.000 177 1HG ARG 24 2HG ARG 24 -0.685 -7.288 -7.288 178 2HG ARG 24 1HG ARG 24 -1.134 -6.737 -6.737 179 1HD ARG 24 2HD ARG 24 -1.375 -4.467 -4.467 180 2HD ARG 24 1HD ARG 24 -0.670 -4.853 -4.853 181 HE ARG 24 HE ARG 24 -3.041 -6.391 -6.391 182 1HH1 ARG 24 1HH1 ARG 24 -1.846 -3.321 -3.321 183 2HH1 ARG 24 2HH1 ARG 24 -3.262 -3.006 -3.006 184 1HH2 ARG 24 1HH2 ARG 24 -4.869 -5.940 -5.940 185 2HH2 ARG 24 2HH2 ARG 24 -4.960 -4.475 -4.475 186 H GLU 25 H GLU 25 3.307 -6.941 -6.941 187 HA GLU 25 HA GLU 25 2.857 -9.073 -9.073 188 1HB GLU 25 2HB GLU 25 5.187 -7.247 -7.247 189 2HB GLU 25 1HB GLU 25 5.337 -8.585 -8.585 190 1HG GLU 25 2HG GLU 25 3.841 -7.665 -7.665 191 2HG GLU 25 1HG GLU 25 2.933 -6.830 -6.830 192 H GLN 26 H GLN 26 4.994 -8.727 -8.727 193 HA GLN 26 HA GLN 26 6.418 -11.147 -11.147 194 1HB GLN 26 2HB GLN 26 7.028 -9.273 -9.273 195 2HB GLN 26 1HB GLN 26 5.716 -9.806 -9.806 196 1HG GLN 26 2HG GLN 26 6.802 -12.124 -12.124 197 2HG GLN 26 1HG GLN 26 8.206 -11.334 -11.334 198 1HE2 GLN 26 2HE2 GLN 26 8.737 -9.321 -9.321 199 2HE2 GLN 26 1HE2 GLN 26 8.600 -9.051 -9.051 200 H LEU 27 H LEU 27 3.351 -10.369 -10.369 201 HA LEU 27 HA LEU 27 2.928 -12.836 -12.836 202 1HB LEU 27 2HB LEU 27 1.183 -10.582 -10.582 203 2HB LEU 27 1HB LEU 27 0.411 -12.108 -12.108 204 HG LEU 27 HG LEU 27 2.485 -10.875 -10.875 205 1HD1 LEU 27 3HD1 LEU 27 0.541 -9.267 -9.267 206 2HD1 LEU 27 2HD1 LEU 27 -0.475 -10.383 -10.383 207 3HD1 LEU 27 1HD1 LEU 27 0.866 -9.559 -9.559 208 1HD2 LEU 27 3HD2 LEU 27 1.383 -13.287 -13.287 209 2HD2 LEU 27 2HD2 LEU 27 1.650 -12.355 -12.355 210 3HD2 LEU 27 1HD2 LEU 27 0.048 -12.402 -12.402 211 H LYS 28 H LYS 28 1.935 -11.675 -11.675 212 HA LYS 28 HA LYS 28 0.590 -14.062 -14.062 213 1HB LYS 28 2HB LYS 28 0.341 -11.791 -11.791 214 2HB LYS 28 1HB LYS 28 1.898 -12.083 -12.083 215 1HG LYS 28 2HG LYS 28 1.020 -14.143 -14.143 216 2HG LYS 28 1HG LYS 28 -0.535 -13.877 -13.877 217 1HD LYS 28 2HD LYS 28 -0.998 -12.890 -12.890 218 2HD LYS 28 1HD LYS 28 -0.300 -11.497 -11.497 219 1HE LYS 28 2HE LYS 28 1.778 -11.740 -11.740 220 2HE LYS 28 1HE LYS 28 1.442 -13.408 -13.408 221 1HZ LYS 28 2HZ LYS 28 -0.013 -11.032 -11.032 222 2HZ LYS 28 1HZ LYS 28 1.217 -11.856 -11.856 223 3HZ LYS 28 3HZ LYS 28 -0.244 -12.644 -12.644 224 H HIS 29 H HIS 29 3.914 -12.955 -12.955 225 HA HIS 29 HA HIS 29 4.815 -15.025 -15.025 226 1HB HIS 29 2HB HIS 29 6.323 -13.246 -13.246 227 2HB HIS 29 1HB HIS 29 7.092 -14.343 -14.343 228 HD1 HIS 29 HD1 HIS 29 5.080 -13.837 -13.837 229 HD2 HIS 29 HD2 HIS 29 6.983 -10.851 -10.851 230 HE1 HIS 29 HE1 HIS 29 5.106 -11.774 -11.774 231 H LYS 30 H LYS 30 4.515 -14.675 -14.675 232 HA LYS 30 HA LYS 30 6.085 -16.881 -16.881 233 1HB LYS 30 2HB LYS 30 5.119 -15.071 -15.071 234 2HB LYS 30 1HB LYS 30 3.586 -15.938 -15.938 235 1HG LYS 30 2HG LYS 30 4.680 -16.742 -16.742 236 2HG LYS 30 1HG LYS 30 4.862 -18.011 -18.011 237 1HD LYS 30 2HD LYS 30 7.123 -17.597 -17.597 238 2HD LYS 30 1HD LYS 30 6.981 -15.905 -15.905 239 1HE LYS 30 2HE LYS 30 7.012 -16.398 -16.398 240 2HE LYS 30 1HE LYS 30 6.416 -18.040 -18.040 241 1HZ LYS 30 3HZ LYS 30 8.574 -18.525 -18.525 242 2HZ LYS 30 2HZ LYS 30 9.127 -17.001 -17.001 243 3HZ LYS 30 1HZ LYS 30 8.705 -18.177 -18.177 244 H LEU 31 H LEU 31 2.582 -16.619 -16.619 245 HA LEU 31 HA LEU 31 2.051 -19.387 -19.387 246 1HB LEU 31 2HB LEU 31 0.493 -17.232 -17.232 247 2HB LEU 31 1HB LEU 31 -0.111 -18.872 -18.872 248 HG LEU 31 HG LEU 31 0.955 -17.454 -17.454 249 1HD1 LEU 31 3HD1 LEU 31 -1.525 -16.654 -16.654 250 2HD1 LEU 31 2HD1 LEU 31 -1.456 -16.496 -16.496 251 3HD1 LEU 31 1HD1 LEU 31 -0.304 -15.623 -15.623 252 1HD2 LEU 31 3HD2 LEU 31 -1.304 -19.355 -19.355 253 2HD2 LEU 31 2HD2 LEU 31 0.113 -19.655 -19.655 254 3HD2 LEU 31 1HD2 LEU 31 -1.165 -18.583 -18.583 255 H GLU 32 H GLU 32 2.956 -17.463 -17.463 256 HA GLU 32 HA GLU 32 2.338 -19.336 -19.336 257 1HB GLU 32 2HB GLU 32 3.022 -16.854 -16.854 258 2HB GLU 32 1HB GLU 32 4.681 -17.451 -17.451 259 1HG GLU 32 2HG GLU 32 4.317 -18.885 -18.885 260 2HG GLU 32 1HG GLU 32 2.603 -18.474 -18.474 261 H GLN 33 H GLN 33 5.538 -18.539 -18.539 262 HA GLN 33 HA GLN 33 6.888 -20.733 -20.733 263 1HB GLN 33 2HB GLN 33 8.635 -20.294 -20.294 264 2HB GLN 33 1HB GLN 33 8.118 -18.826 -18.826 265 1HG GLN 33 2HG GLN 33 6.364 -18.797 -18.797 266 2HG GLN 33 1HG GLN 33 7.684 -19.664 -19.664 267 1HE2 GLN 33 2HE2 GLN 33 9.354 -16.642 -16.642 268 2HE2 GLN 33 1HE2 GLN 33 8.896 -18.178 -18.178 269 H LEU 34 H LEU 34 5.115 -20.374 -20.374 270 HA LEU 34 HA LEU 34 5.176 -23.294 -23.294 271 1HB LEU 34 2HB LEU 34 6.217 -21.279 -21.279 272 2HB LEU 34 1HB LEU 34 5.390 -22.709 -22.709 273 HG LEU 34 HG LEU 34 6.993 -23.894 -23.894 274 1HD1 LEU 34 1HD1 LEU 34 8.228 -21.253 -21.253 275 2HD1 LEU 34 3HD1 LEU 34 9.279 -22.658 -22.658 276 3HD1 LEU 34 2HD1 LEU 34 8.269 -22.141 -22.141 277 1HD2 LEU 34 3HD2 LEU 34 6.759 -24.251 -24.251 278 2HD2 LEU 34 2HD2 LEU 34 8.357 -24.566 -24.566 279 3HD2 LEU 34 1HD2 LEU 34 8.046 -23.060 -23.060 280 1HN NH2 35 1HT LEU 34 2.978 -23.734 -23.734 281 2HN NH2 35 2HT LEU 34 1.769 -22.897 -22.897 282 1H ACE 2 1HA ACE 2 0.891 28.983 28.983 283 2H ACE 2 2HA ACE 2 -0.415 29.048 29.048 284 3H ACE 2 3HA ACE 2 1.196 28.523 28.523 285 H CYS 3 H CYS 3 -1.367 27.696 27.696 286 HA CYS 3 HA CYS 3 -1.151 24.883 24.883 287 1HB CYS 3 2HB CYS 3 -0.713 25.866 25.866 288 2HB CYS 3 1HB CYS 3 -1.065 24.189 24.189 289 H GLY 4 H GLY 4 -3.104 23.980 23.980 290 1HA GLY 4 2HA GLY 4 -5.254 24.738 24.738 291 2HA GLY 4 1HA GLY 4 -5.500 25.236 25.236 292 H GLY 5 H GLY 5 -4.105 22.309 22.309 293 1HA GLY 5 2HA GLY 5 -6.215 20.550 20.550 294 2HA GLY 5 1HA GLY 5 -5.224 20.548 20.548 295 H MET 6 H MET 6 -4.191 20.924 20.924 296 HA MET 6 HA MET 6 -2.096 18.983 18.983 297 1HB MET 6 2HB MET 6 -3.132 20.284 20.284 298 2HB MET 6 1HB MET 6 -1.604 19.420 19.420 299 1HG MET 6 2HG MET 6 -0.625 21.118 21.118 300 2HG MET 6 1HG MET 6 -2.164 21.669 21.669 301 1HE MET 6 3HE MET 6 0.180 21.250 21.250 302 2HE MET 6 2HE MET 6 0.504 22.964 22.964 303 3HE MET 6 1HE MET 6 -0.397 22.067 22.067 304 H ARG 7 H ARG 7 -5.131 19.101 19.101 305 HA ARG 7 HA ARG 7 -4.888 16.466 16.466 306 1HB ARG 7 2HB ARG 7 -6.398 18.399 18.399 307 2HB ARG 7 1HB ARG 7 -7.516 17.867 17.867 308 1HG ARG 7 2HG ARG 7 -7.671 15.664 15.664 309 2HG ARG 7 1HG ARG 7 -6.365 16.011 16.011 310 1HD ARG 7 2HD ARG 7 -7.695 17.341 17.341 311 2HD ARG 7 1HD ARG 7 -8.750 17.811 17.811 312 HE ARG 7 HE ARG 7 -9.164 15.627 15.627 313 1HH1 ARG 7 1HH1 ARG 7 -9.480 16.529 16.529 314 2HH1 ARG 7 2HH1 ARG 7 -10.776 15.420 15.420 315 1HH2 ARG 7 1HH2 ARG 7 -10.854 14.195 14.195 316 2HH2 ARG 7 2HH2 ARG 7 -11.548 14.110 14.110 317 H ARG 8 H ARG 8 -6.228 17.805 17.805 318 HA ARG 8 HA ARG 8 -7.783 15.601 15.601 319 1HB ARG 8 2HB ARG 8 -6.486 17.905 17.905 320 2HB ARG 8 1HB ARG 8 -7.109 16.568 16.568 321 1HG ARG 8 2HG ARG 8 -9.296 17.008 17.008 322 2HG ARG 8 1HG ARG 8 -8.884 17.605 17.605 323 1HD ARG 8 2HD ARG 8 -9.648 19.475 19.475 324 2HD ARG 8 1HD ARG 8 -7.921 19.653 19.653 325 HE ARG 8 HE ARG 8 -7.587 19.449 19.449 326 1HH1 ARG 8 1HH1 ARG 8 -10.738 18.164 18.164 327 2HH1 ARG 8 2HH1 ARG 8 -11.191 17.913 17.913 328 1HH2 ARG 8 1HH2 ARG 8 -8.218 19.105 19.105 329 2HH2 ARG 8 2HH2 ARG 8 -9.777 18.440 18.440 330 H LYS 9 H LYS 9 -4.435 16.498 16.498 331 HA LYS 9 HA LYS 9 -3.875 14.206 14.206 332 1HB LYS 9 2HB LYS 9 -2.244 16.302 16.302 333 2HB LYS 9 1HB LYS 9 -1.425 14.819 14.819 334 1HG LYS 9 2HG LYS 9 -1.239 16.221 16.221 335 2HG LYS 9 1HG LYS 9 -2.602 15.169 15.169 336 1HD LYS 9 2HD LYS 9 -4.107 16.976 16.976 337 2HD LYS 9 1HD LYS 9 -2.691 18.027 18.027 338 1HE LYS 9 2HE LYS 9 -2.467 17.810 17.810 339 2HE LYS 9 1HE LYS 9 -3.730 16.581 16.581 340 1HZ LYS 9 3HZ LYS 9 -4.102 19.400 19.400 341 2HZ LYS 9 2HZ LYS 9 -4.571 18.754 18.754 342 3HZ LYS 9 1HZ LYS 9 -5.315 18.217 18.217 343 H ASN 10 H ASN 10 -3.650 14.853 14.853 344 HA ASN 10 HA ASN 10 -2.269 12.411 12.411 345 1HB ASN 10 2HB ASN 10 -3.763 14.425 14.425 346 2HB ASN 10 1HB ASN 10 -2.999 12.987 12.987 347 1HD2 ASN 10 2HD2 ASN 10 -0.703 16.142 16.142 348 2HD2 ASN 10 1HD2 ASN 10 -2.384 16.155 16.155 349 H ASP 11 H ASP 11 -5.612 13.446 13.446 350 HA ASP 11 HA ASP 11 -6.824 11.289 11.289 351 1HB ASP 11 2HB ASP 11 -7.883 13.492 13.492 352 2HB ASP 11 1HB ASP 11 -8.084 12.619 12.619 353 H THR 12 H THR 12 -5.741 11.697 11.697 354 HA THR 12 HA THR 12 -6.873 9.233 9.233 355 HB THR 12 HB THR 12 -5.397 9.617 9.617 356 HG1 THR 12 HG1 THR 12 -4.176 11.521 11.521 357 1HG2 THR 12 3HG2 THR 12 -7.300 11.633 11.633 358 2HG2 THR 12 2HG2 THR 12 -6.376 12.086 12.086 359 3HG2 THR 12 1HG2 THR 12 -7.414 10.660 10.660 360 H HIS 13 H HIS 13 -3.812 10.234 10.234 361 HA HIS 13 HA HIS 13 -2.280 7.954 7.954 362 1HB HIS 13 2HB HIS 13 -2.094 10.096 10.096 363 2HB HIS 13 1HB HIS 13 -1.091 8.657 8.657 364 HD1 HIS 13 HD1 HIS 13 0.125 7.997 7.997 365 HD2 HIS 13 HD2 HIS 13 -0.797 11.986 11.986 366 HE1 HIS 13 HE1 HIS 13 1.558 9.384 9.384 367 H GLN 14 H GLN 14 -4.128 8.755 8.755 368 HA GLN 14 HA GLN 14 -3.640 6.340 6.340 369 1HB GLN 14 2HB GLN 14 -5.654 6.932 6.932 370 2HB GLN 14 1HB GLN 14 -4.521 8.275 8.275 371 1HG GLN 14 2HG GLN 14 -5.867 9.284 9.284 372 2HG GLN 14 1HG GLN 14 -6.934 7.880 7.880 373 1HE2 GLN 14 2HE2 GLN 14 -7.237 10.490 10.490 374 2HE2 GLN 14 1HE2 GLN 14 -5.791 10.427 10.427 375 H GLN 15 H GLN 15 -5.982 7.229 7.229 376 HA GLN 15 HA GLN 15 -7.751 5.039 5.039 377 1HB GLN 15 2HB GLN 15 -7.872 7.250 7.250 378 2HB GLN 15 1HB GLN 15 -7.271 6.138 6.138 379 1HG GLN 15 2HG GLN 15 -9.503 5.151 5.151 380 2HG GLN 15 1HG GLN 15 -9.900 6.421 6.421 381 1HE2 GLN 15 2HE2 GLN 15 -10.300 3.778 3.778 382 2HE2 GLN 15 1HE2 GLN 15 -11.089 4.965 4.965 383 H ASP 16 H ASP 16 -5.024 5.547 5.547 384 HA ASP 16 HA ASP 16 -5.115 3.005 3.005 385 1HB ASP 16 2HB ASP 16 -3.767 5.082 5.082 386 2HB ASP 16 1HB ASP 16 -2.559 4.538 4.538 387 H ILE 17 H ILE 17 -3.441 4.193 4.193 388 HA ILE 17 HA ILE 17 -1.905 1.883 1.883 389 HB ILE 17 HB ILE 17 -2.895 4.194 4.194 390 1HG1 ILE 17 2HG1 ILE 17 -0.109 3.163 3.163 391 2HG1 ILE 17 1HG1 ILE 17 -0.940 4.373 4.373 392 1HG2 ILE 17 3HG2 ILE 17 -1.672 1.630 1.630 393 2HG2 ILE 17 2HG2 ILE 17 -1.290 3.156 3.156 394 3HG2 ILE 17 1HG2 ILE 17 -2.961 2.603 2.603 395 1HD1 ILE 17 2HD1 ILE 17 -1.183 5.795 5.795 396 2HD1 ILE 17 1HD1 ILE 17 -0.238 4.611 4.611 397 3HD1 ILE 17 3HD1 ILE 17 0.503 5.502 5.502 398 H ASP 18 H ASP 18 -4.640 2.963 2.963 399 HA ASP 18 HA ASP 18 -5.186 0.652 0.652 400 1HB ASP 18 2HB ASP 18 -6.779 3.025 3.025 401 2HB ASP 18 1HB ASP 18 -7.724 1.602 1.602 402 H ASP 19 H ASP 19 -6.016 1.404 1.404 403 HA ASP 19 HA ASP 19 -7.897 -0.740 -0.740 404 1HB ASP 19 2HB ASP 19 -7.795 1.309 1.309 405 2HB ASP 19 1HB ASP 19 -6.291 0.685 0.685 406 H LEU 20 H LEU 20 -4.438 -0.295 -0.295 407 HA LEU 20 HA LEU 20 -3.967 -2.743 -2.743 408 1HB LEU 20 2HB LEU 20 -2.189 -0.903 -0.903 409 2HB LEU 20 1HB LEU 20 -1.581 -2.389 -2.389 410 HG LEU 20 HG LEU 20 -3.143 -0.411 -0.411 411 1HD1 LEU 20 1HD1 LEU 20 -0.156 -0.372 -0.372 412 2HD1 LEU 20 3HD1 LEU 20 -0.998 0.621 0.621 413 3HD1 LEU 20 2HD1 LEU 20 -1.309 0.854 0.854 414 1HD2 LEU 20 3HD2 LEU 20 -2.687 -2.675 -2.675 415 2HD2 LEU 20 2HD2 LEU 20 -1.827 -1.439 -1.439 416 3HD2 LEU 20 1HD2 LEU 20 -0.961 -2.424 -2.424 417 H LYS 21 H LYS 21 -3.905 -1.821 -1.821 418 HA LYS 21 HA LYS 21 -2.894 -4.251 -4.251 419 1HB LYS 21 2HB LYS 21 -4.598 -2.070 -2.070 420 2HB LYS 21 1HB LYS 21 -4.140 -3.502 -3.502 421 1HG LYS 21 2HG LYS 21 -1.722 -2.975 -2.975 422 2HG LYS 21 1HG LYS 21 -2.343 -1.386 -1.386 423 1HD LYS 21 2HD LYS 21 -3.075 -2.411 -2.411 424 2HD LYS 21 1HD LYS 21 -1.405 -1.896 -1.896 425 1HE LYS 21 2HE LYS 21 -2.146 0.292 0.292 426 2HE LYS 21 1HE LYS 21 -3.833 -0.212 -0.212 427 1HZ LYS 21 3HZ LYS 21 -3.506 -0.583 -0.583 428 2HZ LYS 21 2HZ LYS 21 -1.928 0.034 0.034 429 3HZ LYS 21 1HZ LYS 21 -3.264 1.036 1.036 430 H ARG 22 H ARG 22 -6.127 -3.206 -3.206 431 HA ARG 22 HA ARG 22 -7.589 -5.292 -5.292 432 1HB ARG 22 2HB ARG 22 -8.110 -3.435 -3.435 433 2HB ARG 22 1HB ARG 22 -9.211 -4.775 -4.775 434 1HG ARG 22 2HG ARG 22 -8.376 -2.804 -2.804 435 2HG ARG 22 1HG ARG 22 -9.829 -2.603 -2.603 436 1HD ARG 22 2HD ARG 22 -10.211 -5.141 -5.141 437 2HD ARG 22 1HD ARG 22 -9.243 -4.594 -4.594 438 HE ARG 22 HE ARG 22 -11.167 -2.648 -2.648 439 1HH1 ARG 22 1HH1 ARG 22 -11.182 -6.113 -6.113 440 2HH1 ARG 22 2HH1 ARG 22 -12.691 -6.099 -6.099 441 1HH2 ARG 22 1HH2 ARG 22 -13.133 -2.676 -2.676 442 2HH2 ARG 22 2HH2 ARG 22 -13.788 -4.169 -4.169 443 H GLN 23 H GLN 23 -6.361 -4.950 -4.950 444 HA GLN 23 HA GLN 23 -7.207 -7.483 -7.483 445 1HB GLN 23 2HB GLN 23 -6.304 -5.449 -5.449 446 2HB GLN 23 1HB GLN 23 -4.716 -6.150 -6.150 447 1HG GLN 23 2HG GLN 23 -6.790 -8.044 -8.044 448 2HG GLN 23 1HG GLN 23 -6.244 -6.845 -6.845 449 1HE2 GLN 23 2HE2 GLN 23 -3.691 -9.262 -9.262 450 2HE2 GLN 23 1HE2 GLN 23 -5.178 -8.659 -8.659 451 H ASN 24 H ASN 24 -4.048 -6.386 -6.386 452 HA ASN 24 HA ASN 24 -2.779 -8.915 -8.915 453 1HB ASN 24 2HB ASN 24 -2.209 -6.385 -6.385 454 2HB ASN 24 1HB ASN 24 -1.254 -7.840 -7.840 455 1HD2 ASN 24 2HD2 ASN 24 0.262 -5.804 -5.804 456 2HD2 ASN 24 1HD2 ASN 24 -0.201 -5.405 -5.405 457 H ALA 25 H ALA 25 -4.802 -7.394 -7.394 458 HA ALA 25 HA ALA 25 -4.205 -9.045 -9.045 459 1HB ALA 25 3HB ALA 25 -6.728 -7.570 -7.570 460 2HB ALA 25 2HB ALA 25 -6.548 -8.438 -8.438 461 3HB ALA 25 1HB ALA 25 -5.497 -7.072 -7.072 462 H LEU 26 H LEU 26 -6.472 -9.428 -9.428 463 HA LEU 26 HA LEU 26 -7.691 -11.813 -11.813 464 1HB LEU 26 2HB LEU 26 -7.694 -10.358 -10.358 465 2HB LEU 26 1HB LEU 26 -8.261 -12.030 -12.030 466 HG LEU 26 HG LEU 26 -9.578 -11.098 -11.098 467 1HD1 LEU 26 2HD1 LEU 26 -8.951 -8.724 -8.724 468 2HD1 LEU 26 1HD1 LEU 26 -10.475 -8.793 -8.793 469 3HD1 LEU 26 3HD1 LEU 26 -8.944 -8.840 -8.840 470 1HD2 LEU 26 2HD2 LEU 26 -10.215 -11.211 -11.211 471 2HD2 LEU 26 1HD2 LEU 26 -10.945 -12.090 -12.090 472 3HD2 LEU 26 3HD2 LEU 26 -11.383 -10.407 -10.407 473 H LEU 27 H LEU 27 -5.215 -11.176 -11.176 474 HA LEU 27 HA LEU 27 -4.724 -13.877 -13.877 475 1HB LEU 27 2HB LEU 27 -3.215 -11.316 -11.316 476 2HB LEU 27 1HB LEU 27 -2.375 -12.840 -12.840 477 HG LEU 27 HG LEU 27 -4.609 -13.358 -13.358 478 1HD1 LEU 27 1HD1 LEU 27 -4.407 -10.363 -10.363 479 2HD1 LEU 27 3HD1 LEU 27 -5.043 -11.107 -11.107 480 3HD1 LEU 27 2HD1 LEU 27 -5.843 -11.385 -11.385 481 1HD2 LEU 27 3HD2 LEU 27 -2.176 -13.257 -13.257 482 2HD2 LEU 27 2HD2 LEU 27 -3.373 -12.818 -12.818 483 3HD2 LEU 27 1HD2 LEU 27 -2.462 -11.559 -11.559 484 H GLU 28 H GLU 28 -3.105 -11.681 -11.681 485 HA GLU 28 HA GLU 28 -1.108 -13.437 -13.437 486 1HB GLU 28 2HB GLU 28 -1.199 -10.995 -10.995 487 2HB GLU 28 1HB GLU 28 -2.524 -11.310 -11.310 488 1HG GLU 28 2HG GLU 28 -1.157 -12.251 -12.251 489 2HG GLU 28 1HG GLU 28 -0.107 -12.991 -12.991 490 H GLN 29 H GLN 29 -4.410 -12.895 -12.895 491 HA GLN 29 HA GLN 29 -4.370 -14.539 -14.539 492 1HB GLN 29 2HB GLN 29 -6.492 -13.571 -13.571 493 2HB GLN 29 1HB GLN 29 -6.899 -14.916 -14.916 494 1HG GLN 29 2HG GLN 29 -5.667 -13.331 -13.331 495 2HG GLN 29 1HG GLN 29 -6.250 -12.091 -12.091 496 1HE2 GLN 29 2HE2 GLN 29 -8.838 -13.660 -13.660 497 2HE2 GLN 29 1HE2 GLN 29 -7.150 -13.735 -13.735 498 H GLN 30 H GLN 30 -4.910 -15.357 -15.357 499 HA GLN 30 HA GLN 30 -5.470 -18.137 -18.137 500 1HB GLN 30 2HB GLN 30 -4.960 -16.528 -16.528 501 2HB GLN 30 1HB GLN 30 -5.020 -18.290 -18.290 502 1HG GLN 30 2HG GLN 30 -7.249 -17.858 -17.858 503 2HG GLN 30 1HG GLN 30 -7.204 -16.337 -16.337 504 1HE2 GLN 30 2HE2 GLN 30 -8.626 -17.908 -17.908 505 2HE2 GLN 30 1HE2 GLN 30 -8.572 -16.554 -16.554 506 H VAL 31 H VAL 31 -2.672 -16.195 -16.195 507 HA VAL 31 HA VAL 31 -0.922 -18.385 -18.385 508 HB VAL 31 HB VAL 31 -0.234 -15.561 -15.561 509 1HG1 VAL 31 3HG1 VAL 31 1.332 -17.898 -17.898 510 2HG1 VAL 31 2HG1 VAL 31 1.786 -16.299 -16.299 511 3HG1 VAL 31 1HG1 VAL 31 1.801 -16.636 -16.636 512 1HG2 VAL 31 2HG2 VAL 31 -1.659 -16.291 -16.291 513 2HG2 VAL 31 1HG2 VAL 31 -0.643 -14.855 -14.855 514 3HG2 VAL 31 3HG2 VAL 31 -0.002 -16.335 -16.335 515 H ARG 32 H ARG 32 -1.824 -16.607 -16.607 516 HA ARG 32 HA ARG 32 0.262 -17.582 -17.582 517 1HB ARG 32 2HB ARG 32 -1.494 -15.619 -15.619 518 2HB ARG 32 1HB ARG 32 -2.414 -16.895 -16.895 519 1HG ARG 32 2HG ARG 32 -1.167 -16.193 -16.193 520 2HG ARG 32 1HG ARG 32 -0.032 -17.365 -17.365 521 1HD ARG 32 2HD ARG 32 1.403 -15.587 -15.587 522 2HD ARG 32 1HD ARG 32 0.654 -15.201 -15.201 523 HE ARG 32 HE ARG 32 -0.225 -13.319 -13.319 524 1HH1 ARG 32 1HH1 ARG 32 0.443 -15.708 -15.708 525 2HH1 ARG 32 2HH1 ARG 32 -0.016 -14.661 -14.661 526 1HH2 ARG 32 1HH2 ARG 32 -0.813 -11.986 -11.986 527 2HH2 ARG 32 2HH2 ARG 32 -0.720 -12.571 -12.571 528 H ALA 33 H ALA 33 -3.054 -18.647 -18.647 529 HA ALA 33 HA ALA 33 -3.144 -20.740 -20.740 530 1HB ALA 33 1HB ALA 33 -5.160 -19.888 -19.888 531 2HB ALA 33 3HB ALA 33 -4.580 -20.528 -20.528 532 3HB ALA 33 2HB ALA 33 -5.000 -21.628 -21.628 533 H LEU 34 H LEU 34 -2.423 -20.803 -20.803 534 HA LEU 34 HA LEU 34 -1.804 -23.553 -23.553 535 1HB LEU 34 2HB LEU 34 -1.142 -21.174 -21.174 536 2HB LEU 34 1HB LEU 34 -0.397 -22.737 -22.737 537 HG LEU 34 HG LEU 34 -3.376 -22.502 -22.502 538 1HD1 LEU 34 1HD1 LEU 34 -1.716 -21.818 -21.818 539 2HD1 LEU 34 3HD1 LEU 34 -3.311 -22.539 -22.539 540 3HD1 LEU 34 2HD1 LEU 34 -3.146 -21.001 -21.001 541 1HD2 LEU 34 1HD2 LEU 34 -2.223 -24.733 -24.733 542 2HD2 LEU 34 3HD2 LEU 34 -3.385 -24.561 -24.561 543 3HD2 LEU 34 2HD2 LEU 34 -1.658 -24.406 -24.406 544 1HN NH2 35 1HT LEU 34 -0.355 -24.140 -24.140 545 2HN NH2 35 2HT LEU 34 1.265 -23.631 -23.631 Start of MODEL 29 1 1H ACE 2 1HA ACE 2 -3.988 24.802 24.802 2 2H ACE 2 2HA ACE 2 -5.078 24.204 24.204 3 3H ACE 2 3HA ACE 2 -3.932 25.492 25.492 4 H CYS 3 H CYS 3 -1.873 24.981 24.981 5 HA CYS 3 HA CYS 3 -1.075 22.137 22.137 6 1HB CYS 3 2HB CYS 3 -0.018 22.426 22.426 7 2HB CYS 3 1HB CYS 3 -1.778 22.541 22.541 8 H GLY 4 H GLY 4 1.171 21.748 21.748 9 1HA GLY 4 2HA GLY 4 2.937 24.066 24.066 10 2HA GLY 4 1HA GLY 4 2.763 22.948 22.948 11 H GLY 5 H GLY 5 3.068 20.573 20.573 12 1HA GLY 5 2HA GLY 5 5.447 20.395 20.395 13 2HA GLY 5 1HA GLY 5 5.171 19.373 19.373 14 H VAL 6 H VAL 6 2.902 20.298 20.298 15 HA VAL 6 HA VAL 6 1.839 17.696 17.696 16 HB VAL 6 HB VAL 6 0.615 19.732 19.732 17 1HG1 VAL 6 2HG1 VAL 6 2.622 20.901 20.901 18 2HG1 VAL 6 1HG1 VAL 6 2.515 19.826 19.826 19 3HG1 VAL 6 3HG1 VAL 6 1.201 20.950 20.950 20 1HG2 VAL 6 3HG2 VAL 6 1.131 17.767 17.767 21 2HG2 VAL 6 2HG2 VAL 6 -0.068 17.591 17.591 22 3HG2 VAL 6 1HG2 VAL 6 -0.243 18.871 18.871 23 H GLN 7 H GLN 7 4.471 19.377 19.377 24 HA GLN 7 HA GLN 7 4.835 17.603 17.603 25 1HB GLN 7 2HB GLN 7 6.655 19.526 19.526 26 2HB GLN 7 1HB GLN 7 7.264 18.485 18.485 27 1HG GLN 7 2HG GLN 7 5.969 19.514 19.514 28 2HG GLN 7 1HG GLN 7 4.758 20.061 20.061 29 1HE2 GLN 7 2HE2 GLN 7 6.265 23.216 23.216 30 2HE2 GLN 7 1HE2 GLN 7 4.852 22.277 22.277 31 H ALA 8 H ALA 8 6.012 17.597 17.597 32 HA ALA 8 HA ALA 8 7.845 15.433 15.433 33 1HB ALA 8 1HB ALA 8 7.824 17.087 17.087 34 2HB ALA 8 3HB ALA 8 6.419 16.229 16.229 35 3HB ALA 8 2HB ALA 8 7.966 15.395 15.395 36 H GLU 9 H GLU 9 4.457 15.658 15.658 37 HA GLU 9 HA GLU 9 4.183 12.868 12.868 38 1HB GLU 9 2HB GLU 9 2.200 15.096 15.096 39 2HB GLU 9 1HB GLU 9 1.691 13.432 13.432 40 1HG GLU 9 2HG GLU 9 3.279 13.552 13.552 41 2HG GLU 9 1HG GLU 9 3.155 15.298 15.298 42 H GLU 10 H GLU 10 3.489 14.911 14.911 43 HA GLU 10 HA GLU 10 2.172 12.964 12.964 44 1HB GLU 10 2HB GLU 10 2.370 15.509 15.509 45 2HB GLU 10 1HB GLU 10 3.911 15.125 15.125 46 1HG GLU 10 2HG GLU 10 2.834 13.668 13.668 47 2HG GLU 10 1HG GLU 10 1.290 13.811 13.811 48 H GLN 11 H GLN 11 5.585 13.926 13.926 49 HA GLN 11 HA GLN 11 6.560 12.202 12.202 50 1HB GLN 11 2HB GLN 11 7.865 13.424 13.424 51 2HB GLN 11 1HB GLN 11 8.752 12.412 12.412 52 1HG GLN 11 2HG GLN 11 8.348 13.921 13.921 53 2HG GLN 11 1HG GLN 11 7.137 14.811 14.811 54 1HE2 GLN 11 2HE2 GLN 11 11.099 15.605 15.605 55 2HE2 GLN 11 1HE2 GLN 11 10.620 14.287 14.287 56 H LYS 12 H LYS 12 6.092 11.758 11.758 57 HA LYS 12 HA LYS 12 7.263 9.160 9.160 58 1HB LYS 12 2HB LYS 12 5.516 10.790 10.790 59 2HB LYS 12 1HB LYS 12 5.720 9.069 9.069 60 1HG LYS 12 2HG LYS 12 8.300 9.746 9.746 61 2HG LYS 12 1HG LYS 12 7.699 11.279 11.279 62 1HD LYS 12 2HD LYS 12 8.166 10.294 10.294 63 2HD LYS 12 1HD LYS 12 6.566 9.589 9.589 64 1HE LYS 12 2HE LYS 12 7.668 7.639 7.639 65 2HE LYS 12 1HE LYS 12 9.230 8.318 8.318 66 1HZ LYS 12 3HZ LYS 12 8.465 8.267 8.267 67 2HZ LYS 12 2HZ LYS 12 7.060 7.456 7.456 68 3HZ LYS 12 1HZ LYS 12 8.580 6.725 6.725 69 H LEU 13 H LEU 13 4.025 10.374 10.374 70 HA LEU 13 HA LEU 13 2.604 7.950 7.950 71 1HB LEU 13 2HB LEU 13 2.128 10.549 10.549 72 2HB LEU 13 1HB LEU 13 1.121 9.174 9.174 73 HG LEU 13 HG LEU 13 1.563 10.004 10.004 74 1HD1 LEU 13 1HD1 LEU 13 -0.484 10.904 10.904 75 2HD1 LEU 13 3HD1 LEU 13 -0.854 10.892 10.892 76 3HD1 LEU 13 2HD1 LEU 13 0.467 11.887 11.887 77 1HD2 LEU 13 3HD2 LEU 13 -0.060 7.981 7.981 78 2HD2 LEU 13 2HD2 LEU 13 0.680 7.882 7.882 79 3HD2 LEU 13 1HD2 LEU 13 -0.829 8.768 8.768 80 H ILE 14 H ILE 14 4.528 9.310 9.310 81 HA ILE 14 HA ILE 14 3.669 7.472 7.472 82 HB ILE 14 HB ILE 14 6.217 9.107 9.107 83 1HG1 ILE 14 2HG1 ILE 14 3.737 9.781 9.781 84 2HG1 ILE 14 1HG1 ILE 14 3.896 10.278 10.278 85 1HG2 ILE 14 3HG2 ILE 14 4.803 7.795 7.795 86 2HG2 ILE 14 2HG2 ILE 14 6.217 8.841 8.841 87 3HG2 ILE 14 1HG2 ILE 14 6.340 7.283 7.283 88 1HD1 ILE 14 1HD1 ILE 14 6.178 11.251 11.251 89 2HD1 ILE 14 3HD1 ILE 14 5.640 11.047 11.047 90 3HD1 ILE 14 2HD1 ILE 14 4.748 12.108 12.108 91 H SER 15 H SER 15 6.519 7.670 7.670 92 HA SER 15 HA SER 15 7.875 5.420 5.420 93 1HB SER 15 2HB SER 15 7.832 6.433 6.433 94 2HB SER 15 1HB SER 15 9.066 5.407 5.407 95 HG SER 15 HG SER 15 8.476 8.116 8.116 96 H GLU 16 H GLU 16 5.537 5.670 5.670 97 HA GLU 16 HA GLU 16 5.594 2.956 2.956 98 1HB GLU 16 2HB GLU 16 3.379 3.391 3.391 99 2HB GLU 16 1HB GLU 16 4.561 4.638 4.638 100 1HG GLU 16 2HG GLU 16 3.644 6.102 6.102 101 2HG GLU 16 1HG GLU 16 2.498 4.849 4.849 102 H GLU 17 H GLU 17 3.869 4.649 4.649 103 HA GLU 17 HA GLU 17 2.018 2.583 2.583 104 1HB GLU 17 2HB GLU 17 1.854 4.991 4.991 105 2HB GLU 17 1HB GLU 17 3.135 4.646 4.646 106 1HG GLU 17 2HG GLU 17 1.699 2.748 2.748 107 2HG GLU 17 1HG GLU 17 0.395 3.363 3.363 108 H ASP 18 H ASP 18 5.314 3.303 3.303 109 HA ASP 18 HA ASP 18 5.430 1.394 1.394 110 1HB ASP 18 2HB ASP 18 6.998 3.389 3.389 111 2HB ASP 18 1HB ASP 18 7.803 2.368 2.368 112 H LEU 19 H LEU 19 6.259 1.353 1.353 113 HA LEU 19 HA LEU 19 7.516 -1.176 -1.176 114 1HB LEU 19 2HB LEU 19 6.220 0.601 0.601 115 2HB LEU 19 1HB LEU 19 6.517 -1.080 -1.080 116 HG LEU 19 HG LEU 19 8.709 0.509 0.509 117 1HD1 LEU 19 2HD1 LEU 19 7.790 1.862 1.862 118 2HD1 LEU 19 1HD1 LEU 19 8.124 0.499 0.499 119 3HD1 LEU 19 3HD1 LEU 19 9.451 1.328 1.328 120 1HD2 LEU 19 1HD2 LEU 19 8.385 -1.955 -1.955 121 2HD2 LEU 19 3HD2 LEU 19 9.434 -1.667 -1.667 122 3HD2 LEU 19 2HD2 LEU 19 9.875 -1.034 -1.034 123 H LEU 20 H LEU 20 4.141 -0.186 -0.186 124 HA LEU 20 HA LEU 20 3.147 -2.807 -2.807 125 1HB LEU 20 2HB LEU 20 1.946 -0.167 -0.167 126 2HB LEU 20 1HB LEU 20 0.955 -1.609 -1.609 127 HG LEU 20 HG LEU 20 2.415 -0.944 -0.944 128 1HD1 LEU 20 2HD1 LEU 20 -0.500 -0.572 -0.572 129 2HD1 LEU 20 1HD1 LEU 20 0.162 -0.358 -0.358 130 3HD1 LEU 20 3HD1 LEU 20 0.661 0.718 0.718 131 1HD2 LEU 20 3HD2 LEU 20 0.499 -3.096 -3.096 132 2HD2 LEU 20 2HD2 LEU 20 2.035 -3.271 -3.271 133 3HD2 LEU 20 1HD2 LEU 20 0.622 -2.652 -2.652 134 H ARG 21 H ARG 21 3.760 -0.977 -0.977 135 HA ARG 21 HA ARG 21 2.258 -2.493 -2.493 136 1HB ARG 21 2HB ARG 21 4.626 -0.691 -0.691 137 2HB ARG 21 1HB ARG 21 4.284 -1.739 -1.739 138 1HG ARG 21 2HG ARG 21 2.215 -0.747 -0.747 139 2HG ARG 21 1HG ARG 21 2.049 -0.166 -0.166 140 1HD ARG 21 2HD ARG 21 2.560 1.648 1.648 141 2HD ARG 21 1HD ARG 21 3.728 1.531 1.531 142 HE ARG 21 HE ARG 21 5.337 0.986 0.986 143 1HH1 ARG 21 1HH1 ARG 21 2.162 0.419 0.419 144 2HH1 ARG 21 2HH1 ARG 21 2.779 0.043 0.043 145 1HH2 ARG 21 1HH2 ARG 21 6.098 0.488 0.488 146 2HH2 ARG 21 2HH2 ARG 21 4.988 0.081 0.081 147 H LYS 22 H LYS 22 5.724 -2.739 -2.739 148 HA LYS 22 HA LYS 22 6.216 -5.074 -5.074 149 1HB LYS 22 2HB LYS 22 8.240 -5.316 -5.316 150 2HB LYS 22 1HB LYS 22 8.059 -3.689 -3.689 151 1HG LYS 22 2HG LYS 22 7.163 -2.876 -2.876 152 2HG LYS 22 1HG LYS 22 7.108 -4.510 -4.510 153 1HD LYS 22 2HD LYS 22 9.092 -3.626 -3.626 154 2HD LYS 22 1HD LYS 22 9.659 -4.555 -4.555 155 1HE LYS 22 2HE LYS 22 9.839 -2.565 -2.565 156 2HE LYS 22 1HE LYS 22 9.042 -1.592 -1.592 157 1HZ LYS 22 3HZ LYS 22 11.583 -3.041 -3.041 158 2HZ LYS 22 2HZ LYS 22 11.524 -1.431 -1.431 159 3HZ LYS 22 1HZ LYS 22 10.870 -1.848 -1.848 160 H ARG 23 H ARG 23 4.958 -4.563 -4.563 161 HA ARG 23 HA ARG 23 5.278 -7.203 -7.203 162 1HB ARG 23 2HB ARG 23 4.485 -4.904 -4.904 163 2HB ARG 23 1HB ARG 23 2.905 -5.636 -5.636 164 1HG ARG 23 2HG ARG 23 5.136 -7.233 -7.233 165 2HG ARG 23 1HG ARG 23 4.131 -6.172 -6.172 166 1HD ARG 23 2HD ARG 23 2.752 -7.967 -7.967 167 2HD ARG 23 1HD ARG 23 2.232 -7.492 -7.492 168 HE ARG 23 HE ARG 23 3.266 -9.395 -9.395 169 1HH1 ARG 23 1HH1 ARG 23 4.581 -8.639 -8.639 170 2HH1 ARG 23 2HH1 ARG 23 5.534 -10.080 -10.080 171 1HH2 ARG 23 1HH2 ARG 23 4.523 -11.261 -11.261 172 2HH2 ARG 23 2HH2 ARG 23 5.502 -11.554 -11.554 173 H ARG 24 H ARG 24 2.502 -5.563 -5.563 174 HA ARG 24 HA ARG 24 0.768 -7.789 -7.789 175 1HB ARG 24 2HB ARG 24 0.125 -5.378 -5.378 176 2HB ARG 24 1HB ARG 24 0.785 -5.578 -5.578 177 1HG ARG 24 2HG ARG 24 -0.791 -7.321 -7.321 178 2HG ARG 24 1HG ARG 24 -1.332 -7.403 -7.403 179 1HD ARG 24 2HD ARG 24 -2.257 -5.157 -5.157 180 2HD ARG 24 1HD ARG 24 -1.616 -4.960 -4.960 181 HE ARG 24 HE ARG 24 -3.386 -7.229 -7.229 182 1HH1 ARG 24 1HH1 ARG 24 -3.202 -3.780 -3.780 183 2HH1 ARG 24 2HH1 ARG 24 -4.716 -3.721 -3.721 184 1HH2 ARG 24 1HH2 ARG 24 -5.354 -7.109 -7.109 185 2HH2 ARG 24 2HH2 ARG 24 -5.924 -5.589 -5.589 186 H GLU 25 H GLU 25 3.180 -6.655 -6.655 187 HA GLU 25 HA GLU 25 2.560 -8.390 -8.390 188 1HB GLU 25 2HB GLU 25 5.078 -6.983 -6.983 189 2HB GLU 25 1HB GLU 25 5.086 -8.096 -8.096 190 1HG GLU 25 2HG GLU 25 3.128 -6.778 -6.778 191 2HG GLU 25 1HG GLU 25 3.433 -5.581 -5.581 192 H GLN 26 H GLN 26 4.504 -8.818 -8.818 193 HA GLN 26 HA GLN 26 5.730 -11.270 -11.270 194 1HB GLN 26 2HB GLN 26 6.079 -9.605 -9.605 195 2HB GLN 26 1HB GLN 26 5.022 -10.779 -10.779 196 1HG GLN 26 2HG GLN 26 7.377 -11.718 -11.718 197 2HG GLN 26 1HG GLN 26 7.603 -11.186 -11.186 198 1HE2 GLN 26 2HE2 GLN 26 6.715 -14.893 -14.893 199 2HE2 GLN 26 1HE2 GLN 26 7.835 -13.968 -13.968 200 H LEU 27 H LEU 27 2.712 -10.507 -10.507 201 HA LEU 27 HA LEU 27 1.980 -13.155 -13.155 202 1HB LEU 27 2HB LEU 27 0.205 -10.766 -10.766 203 2HB LEU 27 1HB LEU 27 -0.313 -12.263 -12.263 204 HG LEU 27 HG LEU 27 1.910 -10.488 -10.488 205 1HD1 LEU 27 1HD1 LEU 27 -0.997 -10.730 -10.730 206 2HD1 LEU 27 3HD1 LEU 27 0.240 -9.876 -9.876 207 3HD1 LEU 27 2HD1 LEU 27 -0.215 -9.303 -9.303 208 1HD2 LEU 27 3HD2 LEU 27 0.609 -13.049 -13.049 209 2HD2 LEU 27 2HD2 LEU 27 2.311 -12.588 -12.588 210 3HD2 LEU 27 1HD2 LEU 27 1.181 -11.930 -11.930 211 H LYS 28 H LYS 28 1.471 -11.182 -11.182 212 HA LYS 28 HA LYS 28 -0.353 -12.868 -12.868 213 1HB LYS 28 2HB LYS 28 0.530 -10.454 -10.454 214 2HB LYS 28 1HB LYS 28 1.721 -11.348 -11.348 215 1HG LYS 28 2HG LYS 28 -0.261 -12.637 -12.637 216 2HG LYS 28 1HG LYS 28 -1.290 -11.399 -11.399 217 1HD LYS 28 2HD LYS 28 1.054 -10.627 -10.627 218 2HD LYS 28 1HD LYS 28 -0.496 -11.054 -11.054 219 1HE LYS 28 2HE LYS 28 -0.903 -8.817 -8.817 220 2HE LYS 28 1HE LYS 28 -1.362 -9.352 -9.352 221 1HZ LYS 28 2HZ LYS 28 1.152 -9.045 -9.045 222 2HZ LYS 28 1HZ LYS 28 1.106 -8.026 -8.026 223 3HZ LYS 28 3HZ LYS 28 0.129 -7.689 -7.689 224 H HIS 29 H HIS 29 3.139 -12.930 -12.930 225 HA HIS 29 HA HIS 29 3.616 -14.874 -14.874 226 1HB HIS 29 2HB HIS 29 5.269 -14.054 -14.054 227 2HB HIS 29 1HB HIS 29 5.829 -15.141 -15.141 228 HD1 HIS 29 HD1 HIS 29 4.583 -13.644 -13.644 229 HD2 HIS 29 HD2 HIS 29 6.767 -11.790 -11.790 230 HE1 HIS 29 HE1 HIS 29 5.473 -11.483 -11.483 231 H LYS 30 H LYS 30 3.050 -15.009 -15.009 232 HA LYS 30 HA LYS 30 3.617 -17.726 -17.726 233 1HB LYS 30 2HB LYS 30 3.049 -15.838 -15.838 234 2HB LYS 30 1HB LYS 30 1.378 -16.340 -16.340 235 1HG LYS 30 2HG LYS 30 1.679 -18.359 -18.359 236 2HG LYS 30 1HG LYS 30 3.342 -18.519 -18.519 237 1HD LYS 30 2HD LYS 30 2.782 -16.326 -16.326 238 2HD LYS 30 1HD LYS 30 2.751 -17.975 -17.975 239 1HE LYS 30 2HE LYS 30 5.000 -18.381 -18.381 240 2HE LYS 30 1HE LYS 30 5.032 -16.758 -16.758 241 1HZ LYS 30 1HZ LYS 30 4.595 -17.227 -17.227 242 2HZ LYS 30 3HZ LYS 30 6.153 -17.082 -17.082 243 3HZ LYS 30 2HZ LYS 30 5.058 -15.789 -15.789 244 H LEU 31 H LEU 31 0.846 -16.148 -16.148 245 HA LEU 31 HA LEU 31 -0.651 -18.682 -18.682 246 1HB LEU 31 2HB LEU 31 -1.388 -15.808 -15.808 247 2HB LEU 31 1HB LEU 31 -2.364 -16.981 -16.981 248 HG LEU 31 HG LEU 31 -1.700 -17.427 -17.427 249 1HD1 LEU 31 1HD1 LEU 31 -3.858 -15.678 -15.678 250 2HD1 LEU 31 3HD1 LEU 31 -4.025 -16.411 -16.411 251 3HD1 LEU 31 2HD1 LEU 31 -2.712 -15.276 -15.276 252 1HD2 LEU 31 2HD2 LEU 31 -2.751 -19.147 -19.147 253 2HD2 LEU 31 1HD2 LEU 31 -3.494 -18.947 -18.947 254 3HD2 LEU 31 3HD2 LEU 31 -4.212 -18.172 -18.172 255 H GLU 32 H GLU 32 1.015 -16.402 -16.402 256 HA GLU 32 HA GLU 32 0.101 -17.819 -17.819 257 1HB GLU 32 2HB GLU 32 0.230 -15.221 -15.221 258 2HB GLU 32 1HB GLU 32 1.952 -15.458 -15.458 259 1HG GLU 32 2HG GLU 32 1.255 -15.266 -15.266 260 2HG GLU 32 1HG GLU 32 0.956 -16.992 -16.992 261 H GLN 33 H GLN 33 1.949 -19.057 -19.057 262 HA GLN 33 HA GLN 33 4.462 -19.121 -19.121 263 1HB GLN 33 2HB GLN 33 5.308 -20.469 -20.469 264 2HB GLN 33 1HB GLN 33 4.809 -18.832 -18.832 265 1HG GLN 33 2HG GLN 33 2.918 -19.553 -19.553 266 2HG GLN 33 1HG GLN 33 2.775 -21.022 -21.022 267 1HE2 GLN 33 2HE2 GLN 33 5.430 -22.676 -22.676 268 2HE2 GLN 33 1HE2 GLN 33 5.018 -22.422 -22.422 269 H LEU 34 H LEU 34 2.018 -20.303 -20.303 270 HA LEU 34 HA LEU 34 1.333 -22.214 -22.214 271 1HB LEU 34 2HB LEU 34 4.258 -22.703 -22.703 272 2HB LEU 34 1HB LEU 34 3.241 -24.034 -24.034 273 HG LEU 34 HG LEU 34 2.329 -22.113 -22.113 274 1HD1 LEU 34 2HD1 LEU 34 5.204 -21.373 -21.373 275 2HD1 LEU 34 1HD1 LEU 34 4.305 -20.776 -20.776 276 3HD1 LEU 34 3HD1 LEU 34 3.781 -20.358 -20.358 277 1HD2 LEU 34 3HD2 LEU 34 4.870 -23.731 -23.731 278 2HD2 LEU 34 2HD2 LEU 34 3.228 -24.274 -24.274 279 3HD2 LEU 34 1HD2 LEU 34 3.953 -22.988 -22.988 280 1HN NH2 35 1HT LEU 34 3.567 -23.904 -23.904 281 2HN NH2 35 2HT LEU 34 2.342 -24.705 -24.705 282 1H ACE 2 1HA ACE 2 -1.686 28.530 28.530 283 2H ACE 2 2HA ACE 2 -1.533 29.142 29.142 284 3H ACE 2 3HA ACE 2 -0.110 29.032 29.032 285 H CYS 3 H CYS 3 -1.295 26.400 26.400 286 HA CYS 3 HA CYS 3 0.201 24.667 24.667 287 1HB CYS 3 2HB CYS 3 -1.889 23.971 23.971 288 2HB CYS 3 1HB CYS 3 -0.718 22.854 22.854 289 H GLY 4 H GLY 4 -0.434 23.241 23.241 290 1HA GLY 4 2HA GLY 4 -2.823 23.851 23.851 291 2HA GLY 4 1HA GLY 4 -1.681 22.561 22.561 292 H GLY 5 H GLY 5 -3.366 21.099 21.099 293 1HA GLY 5 2HA GLY 5 -5.453 20.498 20.498 294 2HA GLY 5 1HA GLY 5 -4.974 19.511 19.511 295 H MET 6 H MET 6 -3.947 20.406 20.406 296 HA MET 6 HA MET 6 -2.148 18.221 18.221 297 1HB MET 6 2HB MET 6 -2.326 18.775 18.775 298 2HB MET 6 1HB MET 6 -1.883 20.142 20.142 299 1HG MET 6 2HG MET 6 -4.052 21.085 21.085 300 2HG MET 6 1HG MET 6 -4.762 19.584 19.584 301 1HE MET 6 3HE MET 6 -5.872 21.492 21.492 302 2HE MET 6 2HE MET 6 -5.057 22.311 22.311 303 3HE MET 6 1HE MET 6 -4.728 22.800 22.800 304 H ARG 7 H ARG 7 -5.587 18.635 18.635 305 HA ARG 7 HA ARG 7 -5.876 16.166 16.166 306 1HB ARG 7 2HB ARG 7 -7.376 18.304 18.304 307 2HB ARG 7 1HB ARG 7 -8.163 17.604 17.604 308 1HG ARG 7 2HG ARG 7 -9.421 16.623 16.623 309 2HG ARG 7 1HG ARG 7 -8.151 15.411 15.411 310 1HD ARG 7 2HD ARG 7 -6.898 16.415 16.415 311 2HD ARG 7 1HD ARG 7 -8.111 17.681 17.681 312 HE ARG 7 HE ARG 7 -9.454 16.178 16.178 313 1HH1 ARG 7 1HH1 ARG 7 -6.938 14.437 14.437 314 2HH1 ARG 7 2HH1 ARG 7 -7.333 12.922 12.922 315 1HH2 ARG 7 1HH2 ARG 7 -9.937 14.184 14.184 316 2HH2 ARG 7 2HH2 ARG 7 -9.017 12.778 12.778 317 H ARG 8 H ARG 8 -6.400 17.316 17.316 318 HA ARG 8 HA ARG 8 -7.702 15.003 15.003 319 1HB ARG 8 2HB ARG 8 -7.422 17.349 17.349 320 2HB ARG 8 1HB ARG 8 -5.902 16.700 16.700 321 1HG ARG 8 2HG ARG 8 -7.344 16.091 16.091 322 2HG ARG 8 1HG ARG 8 -7.423 14.653 14.653 323 1HD ARG 8 2HD ARG 8 -9.525 15.204 15.204 324 2HD ARG 8 1HD ARG 8 -9.328 16.916 16.916 325 HE ARG 8 HE ARG 8 -9.334 15.657 15.657 326 1HH1 ARG 8 1HH1 ARG 8 -11.514 15.887 15.887 327 2HH1 ARG 8 2HH1 ARG 8 -12.933 15.708 15.708 328 1HH2 ARG 8 1HH2 ARG 8 -11.208 15.425 15.425 329 2HH2 ARG 8 2HH2 ARG 8 -12.763 15.447 15.447 330 H LYS 9 H LYS 9 -4.312 15.892 15.892 331 HA LYS 9 HA LYS 9 -3.336 13.590 13.590 332 1HB LYS 9 2HB LYS 9 -2.191 15.942 15.942 333 2HB LYS 9 1HB LYS 9 -1.590 15.059 15.059 334 1HG LYS 9 2HG LYS 9 0.062 14.558 14.558 335 2HG LYS 9 1HG LYS 9 -1.039 13.202 13.202 336 1HD LYS 9 2HD LYS 9 -2.155 14.969 14.969 337 2HD LYS 9 1HD LYS 9 -0.488 15.545 15.545 338 1HE LYS 9 2HE LYS 9 0.328 13.455 13.455 339 2HE LYS 9 1HE LYS 9 -1.157 12.619 12.619 340 1HZ LYS 9 3HZ LYS 9 -1.175 14.789 14.789 341 2HZ LYS 9 2HZ LYS 9 -0.803 13.192 13.192 342 3HZ LYS 9 1HZ LYS 9 -2.316 13.557 13.557 343 H ASN 10 H ASN 10 -3.500 14.574 14.574 344 HA ASN 10 HA ASN 10 -2.328 12.243 12.243 345 1HB ASN 10 2HB ASN 10 -4.037 14.443 14.443 346 2HB ASN 10 1HB ASN 10 -3.874 12.977 12.977 347 1HD2 ASN 10 2HD2 ASN 10 -0.725 15.521 15.521 348 2HD2 ASN 10 1HD2 ASN 10 -2.172 15.805 15.805 349 H ASP 11 H ASP 11 -5.673 13.083 13.083 350 HA ASP 11 HA ASP 11 -6.917 10.828 10.828 351 1HB ASP 11 2HB ASP 11 -8.090 12.895 12.895 352 2HB ASP 11 1HB ASP 11 -7.842 12.282 12.282 353 H THR 12 H THR 12 -5.656 11.410 11.410 354 HA THR 12 HA THR 12 -6.416 8.891 8.891 355 HB THR 12 HB THR 12 -4.379 9.490 9.490 356 HG1 THR 12 HG1 THR 12 -3.557 11.386 11.386 357 1HG2 THR 12 1HG2 THR 12 -6.919 11.135 11.135 358 2HG2 THR 12 3HG2 THR 12 -5.903 10.958 10.958 359 3HG2 THR 12 2HG2 THR 12 -6.764 9.561 9.561 360 H HIS 13 H HIS 13 -3.625 10.021 10.021 361 HA HIS 13 HA HIS 13 -1.950 7.770 7.770 362 1HB HIS 13 2HB HIS 13 -1.985 9.932 9.932 363 2HB HIS 13 1HB HIS 13 -0.859 8.581 8.581 364 HD1 HIS 13 HD1 HIS 13 0.335 8.138 8.138 365 HD2 HIS 13 HD2 HIS 13 -0.803 11.999 11.999 366 HE1 HIS 13 HE1 HIS 13 1.648 9.714 9.714 367 H GLN 14 H GLN 14 -3.970 8.675 8.675 368 HA GLN 14 HA GLN 14 -3.566 6.344 6.344 369 1HB GLN 14 2HB GLN 14 -4.775 8.601 8.601 370 2HB GLN 14 1HB GLN 14 -6.214 7.744 7.744 371 1HG GLN 14 2HG GLN 14 -5.826 5.953 5.953 372 2HG GLN 14 1HG GLN 14 -4.293 6.675 6.675 373 1HE2 GLN 14 2HE2 GLN 14 -7.768 8.089 8.089 374 2HE2 GLN 14 1HE2 GLN 14 -7.767 6.839 6.839 375 H GLN 15 H GLN 15 -5.701 7.018 7.018 376 HA GLN 15 HA GLN 15 -7.431 4.783 4.783 377 1HB GLN 15 2HB GLN 15 -7.543 6.931 6.931 378 2HB GLN 15 1HB GLN 15 -6.818 5.803 5.803 379 1HG GLN 15 2HG GLN 15 -8.638 4.228 4.228 380 2HG GLN 15 1HG GLN 15 -9.324 5.217 5.217 381 1HE2 GLN 15 2HE2 GLN 15 -10.654 7.674 7.674 382 2HE2 GLN 15 1HE2 GLN 15 -10.086 7.453 7.453 383 H ASP 16 H ASP 16 -4.516 5.312 5.312 384 HA ASP 16 HA ASP 16 -4.445 2.780 2.780 385 1HB ASP 16 2HB ASP 16 -2.978 4.997 4.997 386 2HB ASP 16 1HB ASP 16 -1.866 4.088 4.088 387 H ILE 17 H ILE 17 -2.872 3.959 3.959 388 HA ILE 17 HA ILE 17 -1.516 1.590 1.590 389 HB ILE 17 HB ILE 17 -2.458 3.988 3.988 390 1HG1 ILE 17 2HG1 ILE 17 0.177 3.711 3.711 391 2HG1 ILE 17 1HG1 ILE 17 0.078 2.824 2.824 392 1HG2 ILE 17 2HG2 ILE 17 -1.609 1.358 1.358 393 2HG2 ILE 17 1HG2 ILE 17 -1.004 2.834 2.834 394 3HG2 ILE 17 3HG2 ILE 17 -2.741 2.549 2.549 395 1HD1 ILE 17 2HD1 ILE 17 -1.060 5.602 5.602 396 2HD1 ILE 17 1HD1 ILE 17 0.543 5.289 5.289 397 3HD1 ILE 17 3HD1 ILE 17 -0.892 4.725 4.725 398 H ASP 18 H ASP 18 -4.347 2.808 2.808 399 HA ASP 18 HA ASP 18 -5.045 0.570 0.570 400 1HB ASP 18 2HB ASP 18 -6.587 2.886 2.886 401 2HB ASP 18 1HB ASP 18 -7.518 1.505 1.505 402 H ASP 19 H ASP 19 -5.603 1.176 1.176 403 HA ASP 19 HA ASP 19 -7.476 -0.977 -0.977 404 1HB ASP 19 2HB ASP 19 -7.300 1.002 1.002 405 2HB ASP 19 1HB ASP 19 -5.746 0.375 0.375 406 H LEU 20 H LEU 20 -3.994 -0.533 -0.533 407 HA LEU 20 HA LEU 20 -3.480 -3.095 -3.095 408 1HB LEU 20 2HB LEU 20 -1.678 -1.169 -1.169 409 2HB LEU 20 1HB LEU 20 -1.112 -2.635 -2.635 410 HG LEU 20 HG LEU 20 -2.791 -0.687 -0.687 411 1HD1 LEU 20 2HD1 LEU 20 -0.879 0.529 0.529 412 2HD1 LEU 20 1HD1 LEU 20 0.214 -0.444 -0.444 413 3HD1 LEU 20 3HD1 LEU 20 -0.913 0.670 0.670 414 1HD2 LEU 20 2HD2 LEU 20 -2.106 -2.959 -2.959 415 2HD2 LEU 20 1HD2 LEU 20 -1.569 -1.613 -1.613 416 3HD2 LEU 20 3HD2 LEU 20 -0.429 -2.416 -2.416 417 H LYS 21 H LYS 21 -3.551 -1.825 -1.825 418 HA LYS 21 HA LYS 21 -2.454 -4.070 -4.070 419 1HB LYS 21 2HB LYS 21 -3.113 -1.637 -1.637 420 2HB LYS 21 1HB LYS 21 -4.590 -2.476 -2.476 421 1HG LYS 21 2HG LYS 21 -3.312 -2.861 -2.861 422 2HG LYS 21 1HG LYS 21 -2.840 -4.263 -4.263 423 1HD LYS 21 2HD LYS 21 -1.026 -2.567 -2.567 424 2HD LYS 21 1HD LYS 21 -1.298 -1.770 -1.770 425 1HE LYS 21 2HE LYS 21 -0.717 -4.730 -4.730 426 2HE LYS 21 1HE LYS 21 0.552 -3.524 -3.524 427 1HZ LYS 21 2HZ LYS 21 -0.577 -2.769 -2.769 428 2HZ LYS 21 1HZ LYS 21 -1.743 -3.990 -3.990 429 3HZ LYS 21 3HZ LYS 21 -0.124 -4.403 -4.403 430 H ARG 22 H ARG 22 -5.799 -3.183 -3.183 431 HA ARG 22 HA ARG 22 -7.058 -5.366 -5.366 432 1HB ARG 22 2HB ARG 22 -7.839 -3.518 -3.518 433 2HB ARG 22 1HB ARG 22 -8.860 -4.890 -4.890 434 1HG ARG 22 2HG ARG 22 -8.436 -3.919 -3.919 435 2HG ARG 22 1HG ARG 22 -8.274 -2.421 -2.421 436 1HD ARG 22 2HD ARG 22 -10.478 -3.343 -3.343 437 2HD ARG 22 1HD ARG 22 -10.659 -4.185 -4.185 438 HE ARG 22 HE ARG 22 -10.086 -1.373 -1.373 439 1HH1 ARG 22 1HH1 ARG 22 -12.609 -3.739 -3.739 440 2HH1 ARG 22 2HH1 ARG 22 -13.852 -2.730 -2.730 441 1HH2 ARG 22 1HH2 ARG 22 -11.737 -0.088 -0.088 442 2HH2 ARG 22 2HH2 ARG 22 -13.364 -0.680 -0.680 443 H GLN 23 H GLN 23 -5.612 -4.970 -4.970 444 HA GLN 23 HA GLN 23 -6.543 -7.516 -7.516 445 1HB GLN 23 2HB GLN 23 -4.791 -5.331 -5.331 446 2HB GLN 23 1HB GLN 23 -4.574 -6.938 -6.938 447 1HG GLN 23 2HG GLN 23 -7.313 -5.694 -5.694 448 2HG GLN 23 1HG GLN 23 -6.296 -5.391 -5.391 449 1HE2 GLN 23 2HE2 GLN 23 -7.745 -8.304 -8.304 450 2HE2 GLN 23 1HE2 GLN 23 -7.592 -6.617 -6.617 451 H ASN 24 H ASN 24 -3.523 -6.216 -6.216 452 HA ASN 24 HA ASN 24 -1.959 -8.549 -8.549 453 1HB ASN 24 2HB ASN 24 -1.710 -6.210 -6.210 454 2HB ASN 24 1HB ASN 24 -0.548 -7.536 -7.536 455 1HD2 ASN 24 2HD2 ASN 24 0.796 -5.010 -5.010 456 2HD2 ASN 24 1HD2 ASN 24 0.536 -5.130 -5.130 457 H ALA 25 H ALA 25 -4.148 -7.509 -7.509 458 HA ALA 25 HA ALA 25 -3.406 -9.654 -9.654 459 1HB ALA 25 2HB ALA 25 -5.674 -7.652 -7.652 460 2HB ALA 25 1HB ALA 25 -5.387 -8.850 -8.850 461 3HB ALA 25 3HB ALA 25 -4.186 -7.598 -7.598 462 H LEU 26 H LEU 26 -6.034 -8.920 -8.920 463 HA LEU 26 HA LEU 26 -7.594 -11.232 -11.232 464 1HB LEU 26 2HB LEU 26 -8.474 -9.138 -9.138 465 2HB LEU 26 1HB LEU 26 -7.663 -9.670 -9.670 466 HG LEU 26 HG LEU 26 -8.930 -11.927 -11.927 467 1HD1 LEU 26 3HD1 LEU 26 -10.420 -9.901 -9.901 468 2HD1 LEU 26 2HD1 LEU 26 -11.229 -11.318 -11.318 469 3HD1 LEU 26 1HD1 LEU 26 -9.888 -11.519 -11.519 470 1HD2 LEU 26 1HD2 LEU 26 -9.269 -10.209 -10.209 471 2HD2 LEU 26 3HD2 LEU 26 -10.672 -11.201 -11.201 472 3HD2 LEU 26 2HD2 LEU 26 -10.569 -9.540 -9.540 473 H LEU 27 H LEU 27 -5.101 -10.485 -10.485 474 HA LEU 27 HA LEU 27 -5.388 -12.830 -12.830 475 1HB LEU 27 2HB LEU 27 -3.139 -10.875 -10.875 476 2HB LEU 27 1HB LEU 27 -2.914 -12.317 -12.317 477 HG LEU 27 HG LEU 27 -5.151 -10.316 -10.316 478 1HD1 LEU 27 2HD1 LEU 27 -2.625 -9.616 -9.616 479 2HD1 LEU 27 1HD1 LEU 27 -2.801 -10.599 -10.599 480 3HD1 LEU 27 3HD1 LEU 27 -3.856 -9.210 -9.210 481 1HD2 LEU 27 1HD2 LEU 27 -4.218 -12.832 -12.832 482 2HD2 LEU 27 3HD2 LEU 27 -5.862 -12.268 -12.268 483 3HD2 LEU 27 2HD2 LEU 27 -4.907 -11.558 -11.558 484 H GLU 28 H GLU 28 -2.964 -12.011 -12.011 485 HA GLU 28 HA GLU 28 -1.746 -14.534 -14.534 486 1HB GLU 28 2HB GLU 28 -0.848 -12.432 -12.432 487 2HB GLU 28 1HB GLU 28 -2.080 -12.562 -12.562 488 1HG GLU 28 2HG GLU 28 -0.468 -13.740 -13.740 489 2HG GLU 28 1HG GLU 28 -1.025 -15.070 -15.070 490 H GLN 29 H GLN 29 -4.449 -13.173 -13.173 491 HA GLN 29 HA GLN 29 -4.860 -15.262 -15.262 492 1HB GLN 29 2HB GLN 29 -6.598 -13.145 -13.145 493 2HB GLN 29 1HB GLN 29 -7.383 -14.474 -14.474 494 1HG GLN 29 2HG GLN 29 -5.635 -14.017 -14.017 495 2HG GLN 29 1HG GLN 29 -5.404 -12.464 -12.464 496 1HE2 GLN 29 2HE2 GLN 29 -8.332 -12.583 -12.583 497 2HE2 GLN 29 1HE2 GLN 29 -6.850 -13.406 -13.406 498 H GLN 30 H GLN 30 -5.753 -14.970 -14.970 499 HA GLN 30 HA GLN 30 -7.383 -17.385 -17.385 500 1HB GLN 30 2HB GLN 30 -6.611 -15.403 -15.403 501 2HB GLN 30 1HB GLN 30 -7.323 -16.958 -16.958 502 1HG GLN 30 2HG GLN 30 -9.174 -16.413 -16.413 503 2HG GLN 30 1HG GLN 30 -8.533 -14.770 -14.770 504 1HE2 GLN 30 2HE2 GLN 30 -10.261 -16.161 -16.161 505 2HE2 GLN 30 1HE2 GLN 30 -9.588 -17.275 -17.275 506 H VAL 31 H VAL 31 -4.225 -16.309 -16.309 507 HA VAL 31 HA VAL 31 -3.480 -18.646 -18.646 508 HB VAL 31 HB VAL 31 -1.682 -16.716 -16.716 509 1HG1 VAL 31 2HG1 VAL 31 -1.178 -18.644 -18.644 510 2HG1 VAL 31 1HG1 VAL 31 -0.023 -17.433 -17.433 511 3HG1 VAL 31 3HG1 VAL 31 -0.508 -18.746 -18.746 512 1HG2 VAL 31 1HG2 VAL 31 -3.451 -16.137 -16.137 513 2HG2 VAL 31 3HG2 VAL 31 -2.023 -15.196 -15.196 514 3HG2 VAL 31 2HG2 VAL 31 -1.925 -16.422 -16.422 515 H ARG 32 H ARG 32 -3.403 -17.784 -17.784 516 HA ARG 32 HA ARG 32 -1.761 -19.987 -19.987 517 1HB ARG 32 2HB ARG 32 -2.127 -17.833 -17.833 518 2HB ARG 32 1HB ARG 32 -3.719 -18.463 -18.463 519 1HG ARG 32 2HG ARG 32 -2.431 -19.207 -19.207 520 2HG ARG 32 1HG ARG 32 -2.371 -20.601 -20.601 521 1HD ARG 32 2HD ARG 32 -0.173 -20.230 -20.230 522 2HD ARG 32 1HD ARG 32 -0.294 -18.490 -18.490 523 HE ARG 32 HE ARG 32 0.402 -18.804 -18.804 524 1HH1 ARG 32 1HH1 ARG 32 -0.828 -21.832 -21.832 525 2HH1 ARG 32 2HH1 ARG 32 -0.368 -22.732 -22.732 526 1HH2 ARG 32 1HH2 ARG 32 0.982 -20.017 -20.017 527 2HH2 ARG 32 2HH2 ARG 32 0.647 -21.716 -21.716 528 H ALA 33 H ALA 33 -5.191 -19.465 -19.465 529 HA ALA 33 HA ALA 33 -5.809 -22.097 -22.097 530 1HB ALA 33 3HB ALA 33 -7.580 -19.821 -19.821 531 2HB ALA 33 2HB ALA 33 -8.195 -21.384 -21.384 532 3HB ALA 33 1HB ALA 33 -7.290 -20.356 -20.356 533 H LEU 34 H LEU 34 -4.360 -21.808 -21.808 534 HA LEU 34 HA LEU 34 -6.024 -23.578 -23.578 535 1HB LEU 34 2HB LEU 34 -5.607 -20.749 -20.749 536 2HB LEU 34 1HB LEU 34 -5.234 -21.897 -21.897 537 HG LEU 34 HG LEU 34 -7.746 -22.392 -22.392 538 1HD1 LEU 34 1HD1 LEU 34 -7.527 -19.846 -19.846 539 2HD1 LEU 34 3HD1 LEU 34 -7.713 -20.270 -20.270 540 3HD1 LEU 34 2HD1 LEU 34 -8.995 -20.654 -20.654 541 1HD2 LEU 34 1HD2 LEU 34 -6.612 -23.487 -23.487 542 2HD2 LEU 34 3HD2 LEU 34 -8.359 -23.438 -23.438 543 3HD2 LEU 34 2HD2 LEU 34 -7.572 -22.230 -22.230 544 1HN NH2 35 1HT LEU 34 -4.597 -23.968 -23.968 545 2HN NH2 35 2HT LEU 34 -2.957 -24.260 -24.260 Start of MODEL 30 1 1H ACE 2 1HA ACE 2 -6.229 21.248 21.248 2 2H ACE 2 2HA ACE 2 -5.914 22.837 22.837 3 3H ACE 2 3HA ACE 2 -5.623 22.552 22.552 4 H CYS 3 H CYS 3 -3.973 23.198 23.198 5 HA CYS 3 HA CYS 3 -1.969 21.072 21.072 6 1HB CYS 3 2HB CYS 3 -2.437 23.440 23.440 7 2HB CYS 3 1HB CYS 3 -0.831 22.716 22.716 8 H GLY 4 H GLY 4 -0.453 21.144 21.144 9 1HA GLY 4 2HA GLY 4 0.886 23.692 23.692 10 2HA GLY 4 1HA GLY 4 0.171 22.819 22.819 11 H GLY 5 H GLY 5 0.846 20.493 20.493 12 1HA GLY 5 2HA GLY 5 3.755 20.305 20.305 13 2HA GLY 5 1HA GLY 5 2.849 19.424 19.424 14 H VAL 6 H VAL 6 1.813 19.770 19.770 15 HA VAL 6 HA VAL 6 1.332 17.015 17.015 16 HB VAL 6 HB VAL 6 1.822 19.052 19.052 17 1HG1 VAL 6 2HG1 VAL 6 0.712 16.291 16.291 18 2HG1 VAL 6 1HG1 VAL 6 -0.116 17.422 17.422 19 3HG1 VAL 6 3HG1 VAL 6 1.596 17.073 17.073 20 1HG2 VAL 6 3HG2 VAL 6 -0.484 18.588 18.588 21 2HG2 VAL 6 2HG2 VAL 6 0.127 20.101 20.101 22 3HG2 VAL 6 1HG2 VAL 6 -0.831 19.017 19.017 23 H GLN 7 H GLN 7 4.135 19.026 19.026 24 HA GLN 7 HA GLN 7 5.574 17.269 17.269 25 1HB GLN 7 2HB GLN 7 6.102 19.723 19.723 26 2HB GLN 7 1HB GLN 7 6.897 19.051 19.051 27 1HG GLN 7 2HG GLN 7 8.445 17.812 17.812 28 2HG GLN 7 1HG GLN 7 7.509 18.077 18.077 29 1HE2 GLN 7 2HE2 GLN 7 9.514 21.350 21.350 30 2HE2 GLN 7 1HE2 GLN 7 8.789 20.267 20.267 31 H ALA 8 H ALA 8 5.377 17.553 17.553 32 HA ALA 8 HA ALA 8 7.290 15.411 15.411 33 1HB ALA 8 3HB ALA 8 5.502 16.920 16.920 34 2HB ALA 8 2HB ALA 8 6.691 15.711 15.711 35 3HB ALA 8 1HB ALA 8 7.218 17.207 17.207 36 H GLU 9 H GLU 9 3.802 15.885 15.885 37 HA GLU 9 HA GLU 9 3.148 13.350 13.350 38 1HB GLU 9 2HB GLU 9 1.628 15.394 15.394 39 2HB GLU 9 1HB GLU 9 1.381 14.943 14.943 40 1HG GLU 9 2HG GLU 9 0.825 12.584 12.584 41 2HG GLU 9 1HG GLU 9 0.598 13.438 13.438 42 H GLU 10 H GLU 10 3.109 14.566 14.566 43 HA GLU 10 HA GLU 10 2.385 12.127 12.127 44 1HB GLU 10 2HB GLU 10 2.568 14.581 14.581 45 2HB GLU 10 1HB GLU 10 4.184 14.043 14.043 46 1HG GLU 10 2HG GLU 10 3.133 12.029 12.029 47 2HG GLU 10 1HG GLU 10 1.553 12.746 12.746 48 H GLN 11 H GLN 11 5.469 13.430 13.430 49 HA GLN 11 HA GLN 11 7.188 11.683 11.683 50 1HB GLN 11 2HB GLN 11 7.410 13.372 13.372 51 2HB GLN 11 1HB GLN 11 8.626 12.116 12.116 52 1HG GLN 11 2HG GLN 11 9.268 13.015 13.015 53 2HG GLN 11 1HG GLN 11 7.876 14.098 14.098 54 1HE2 GLN 11 2HE2 GLN 11 10.644 15.057 15.057 55 2HE2 GLN 11 1HE2 GLN 11 10.113 13.451 13.451 56 H LYS 12 H LYS 12 5.483 11.370 11.370 57 HA LYS 12 HA LYS 12 6.679 8.788 8.788 58 1HB LYS 12 2HB LYS 12 4.692 10.572 10.572 59 2HB LYS 12 1HB LYS 12 4.765 8.868 8.868 60 1HG LYS 12 2HG LYS 12 6.929 9.038 9.038 61 2HG LYS 12 1HG LYS 12 7.321 10.426 10.426 62 1HD LYS 12 2HD LYS 12 6.080 11.917 11.917 63 2HD LYS 12 1HD LYS 12 5.254 10.595 10.595 64 1HE LYS 12 2HE LYS 12 8.225 10.608 10.608 65 2HE LYS 12 1HE LYS 12 7.380 11.863 11.863 66 1HZ LYS 12 3HZ LYS 12 6.497 9.057 9.057 67 2HZ LYS 12 2HZ LYS 12 7.802 9.597 9.597 68 3HZ LYS 12 1HZ LYS 12 6.270 10.313 10.313 69 H LEU 13 H LEU 13 3.700 10.067 10.067 70 HA LEU 13 HA LEU 13 2.172 7.677 7.677 71 1HB LEU 13 2HB LEU 13 2.005 10.233 10.233 72 2HB LEU 13 1HB LEU 13 1.012 8.862 8.862 73 HG LEU 13 HG LEU 13 1.100 9.937 9.937 74 1HD1 LEU 13 3HD1 LEU 13 -0.801 10.500 10.500 75 2HD1 LEU 13 2HD1 LEU 13 -1.203 10.820 10.820 76 3HD1 LEU 13 1HD1 LEU 13 0.142 11.669 11.669 77 1HD2 LEU 13 2HD2 LEU 13 -0.292 7.722 7.722 78 2HD2 LEU 13 1HD2 LEU 13 0.222 7.830 7.830 79 3HD2 LEU 13 3HD2 LEU 13 -1.255 8.638 8.638 80 H ILE 14 H ILE 14 4.171 9.136 9.136 81 HA ILE 14 HA ILE 14 3.743 7.097 7.097 82 HB ILE 14 HB ILE 14 6.115 8.962 8.962 83 1HG1 ILE 14 2HG1 ILE 14 3.790 9.339 9.339 84 2HG1 ILE 14 1HG1 ILE 14 3.664 9.879 9.879 85 1HG2 ILE 14 1HG2 ILE 14 5.051 7.402 7.402 86 2HG2 ILE 14 3HG2 ILE 14 6.373 8.569 8.569 87 3HG2 ILE 14 2HG2 ILE 14 6.555 7.075 7.075 88 1HD1 ILE 14 2HD1 ILE 14 6.096 10.628 10.628 89 2HD1 ILE 14 1HD1 ILE 14 4.595 11.518 11.518 90 3HD1 ILE 14 3HD1 ILE 14 5.334 11.481 11.481 91 H SER 15 H SER 15 6.400 7.673 7.673 92 HA SER 15 HA SER 15 7.956 5.439 5.439 93 1HB SER 15 2HB SER 15 7.704 6.675 6.675 94 2HB SER 15 1HB SER 15 9.054 5.721 5.721 95 HG SER 15 HG SER 15 9.384 8.013 8.013 96 H GLU 16 H GLU 16 5.320 5.804 5.804 97 HA GLU 16 HA GLU 16 5.514 3.114 3.114 98 1HB GLU 16 2HB GLU 16 4.498 5.028 5.028 99 2HB GLU 16 1HB GLU 16 3.134 4.974 4.974 100 1HG GLU 16 2HG GLU 16 2.983 2.467 2.467 101 2HG GLU 16 1HG GLU 16 4.023 2.873 2.873 102 H GLU 17 H GLU 17 3.501 4.796 4.796 103 HA GLU 17 HA GLU 17 1.782 2.610 2.610 104 1HB GLU 17 2HB GLU 17 1.343 5.019 5.019 105 2HB GLU 17 1HB GLU 17 2.548 4.857 4.857 106 1HG GLU 17 2HG GLU 17 1.151 2.762 2.762 107 2HG GLU 17 1HG GLU 17 -0.130 3.511 3.511 108 H ASP 18 H ASP 18 4.865 3.704 3.704 109 HA ASP 18 HA ASP 18 4.974 1.981 1.981 110 1HB ASP 18 2HB ASP 18 6.515 3.971 3.971 111 2HB ASP 18 1HB ASP 18 7.415 2.797 2.797 112 H LEU 19 H LEU 19 5.872 1.558 1.558 113 HA LEU 19 HA LEU 19 7.246 -0.894 -0.894 114 1HB LEU 19 2HB LEU 19 5.677 0.311 0.311 115 2HB LEU 19 1HB LEU 19 6.563 -1.207 -1.207 116 HG LEU 19 HG LEU 19 7.924 1.264 1.264 117 1HD1 LEU 19 2HD1 LEU 19 6.741 1.434 1.434 118 2HD1 LEU 19 1HD1 LEU 19 8.165 0.525 0.525 119 3HD1 LEU 19 3HD1 LEU 19 8.352 2.098 2.098 120 1HD2 LEU 19 3HD2 LEU 19 8.871 -1.213 -1.213 121 2HD2 LEU 19 2HD2 LEU 19 9.041 -0.918 -0.918 122 3HD2 LEU 19 1HD2 LEU 19 9.912 0.090 0.090 123 H LEU 20 H LEU 20 3.843 -0.222 -0.222 124 HA LEU 20 HA LEU 20 3.054 -2.958 -2.958 125 1HB LEU 20 2HB LEU 20 1.618 -0.331 -0.331 126 2HB LEU 20 1HB LEU 20 0.717 -1.810 -1.810 127 HG LEU 20 HG LEU 20 2.537 -1.809 -1.809 128 1HD1 LEU 20 3HD1 LEU 20 1.372 0.365 0.365 129 2HD1 LEU 20 2HD1 LEU 20 -0.177 -0.453 -0.453 130 3HD1 LEU 20 1HD1 LEU 20 0.800 -0.762 -0.762 131 1HD2 LEU 20 2HD2 LEU 20 -0.166 -2.972 -2.972 132 2HD2 LEU 20 1HD2 LEU 20 1.350 -3.840 -3.840 133 3HD2 LEU 20 3HD2 LEU 20 0.530 -3.105 -3.105 134 H ARG 21 H ARG 21 3.228 -0.490 -0.490 135 HA ARG 21 HA ARG 21 1.661 -1.752 -1.752 136 1HB ARG 21 2HB ARG 21 3.860 0.287 0.287 137 2HB ARG 21 1HB ARG 21 3.282 -0.416 -0.416 138 1HG ARG 21 2HG ARG 21 1.120 0.449 0.449 139 2HG ARG 21 1HG ARG 21 1.321 0.657 0.657 140 1HD ARG 21 2HD ARG 21 1.402 2.824 2.824 141 2HD ARG 21 1HD ARG 21 2.912 2.475 2.475 142 HE ARG 21 HE ARG 21 3.969 2.345 2.345 143 1HH1 ARG 21 1HH1 ARG 21 0.500 2.211 2.211 144 2HH1 ARG 21 2HH1 ARG 21 0.601 2.342 2.342 145 1HH2 ARG 21 1HH2 ARG 21 4.056 2.514 2.514 146 2HH2 ARG 21 2HH2 ARG 21 2.596 2.512 2.512 147 H LYS 22 H LYS 22 5.108 -1.958 -1.958 148 HA LYS 22 HA LYS 22 5.884 -3.600 -3.600 149 1HB LYS 22 2HB LYS 22 7.357 -2.350 -2.350 150 2HB LYS 22 1HB LYS 22 7.148 -3.795 -3.795 151 1HG LYS 22 2HG LYS 22 8.334 -5.142 -5.142 152 2HG LYS 22 1HG LYS 22 7.946 -4.140 -4.140 153 1HD LYS 22 2HD LYS 22 9.686 -3.088 -3.088 154 2HD LYS 22 1HD LYS 22 10.370 -4.046 -4.046 155 1HE LYS 22 2HE LYS 22 9.405 -2.455 -2.455 156 2HE LYS 22 1HE LYS 22 8.782 -1.482 -1.482 157 1HZ LYS 22 1HZ LYS 22 11.222 -1.521 -1.521 158 2HZ LYS 22 3HZ LYS 22 11.573 -1.929 -1.929 159 3HZ LYS 22 2HZ LYS 22 10.779 -0.468 -0.468 160 H ARG 23 H ARG 23 4.845 -4.395 -4.395 161 HA ARG 23 HA ARG 23 5.108 -7.205 -7.205 162 1HB ARG 23 2HB ARG 23 4.589 -5.576 -5.576 163 2HB ARG 23 1HB ARG 23 2.956 -6.152 -6.152 164 1HG ARG 23 2HG ARG 23 5.209 -8.131 -8.131 165 2HG ARG 23 1HG ARG 23 4.535 -7.523 -7.523 166 1HD ARG 23 2HD ARG 23 2.504 -8.544 -8.544 167 2HD ARG 23 1HD ARG 23 2.598 -8.400 -8.400 168 HE ARG 23 HE ARG 23 3.582 -10.496 -10.496 169 1HH1 ARG 23 1HH1 ARG 23 3.831 -9.190 -9.190 170 2HH1 ARG 23 2HH1 ARG 23 4.480 -10.650 -10.650 171 1HH2 ARG 23 1HH2 ARG 23 4.431 -12.380 -12.380 172 2HH2 ARG 23 2HH2 ARG 23 4.819 -12.441 -12.441 173 H ARG 24 H ARG 24 2.437 -4.975 -4.975 174 HA ARG 24 HA ARG 24 0.449 -6.926 -6.926 175 1HB ARG 24 2HB ARG 24 0.438 -4.208 -4.208 176 2HB ARG 24 1HB ARG 24 0.284 -4.415 -4.415 177 1HG ARG 24 2HG ARG 24 -1.414 -6.168 -6.168 178 2HG ARG 24 1HG ARG 24 -1.843 -4.460 -4.460 179 1HD ARG 24 2HD ARG 24 -1.446 -6.226 -6.226 180 2HD ARG 24 1HD ARG 24 -3.007 -5.760 -5.760 181 HE ARG 24 HE ARG 24 -1.327 -3.497 -3.497 182 1HH1 ARG 24 1HH1 ARG 24 -3.607 -5.818 -5.818 183 2HH1 ARG 24 2HH1 ARG 24 -4.087 -4.789 -4.789 184 1HH2 ARG 24 1HH2 ARG 24 -1.985 -2.187 -2.187 185 2HH2 ARG 24 2HH2 ARG 24 -3.179 -2.750 -2.750 186 H GLU 25 H GLU 25 2.957 -5.491 -5.491 187 HA GLU 25 HA GLU 25 1.997 -6.343 -6.343 188 1HB GLU 25 2HB GLU 25 3.981 -4.715 -4.715 189 2HB GLU 25 1HB GLU 25 4.934 -6.188 -6.188 190 1HG GLU 25 2HG GLU 25 3.647 -6.457 -6.457 191 2HG GLU 25 1HG GLU 25 3.323 -4.732 -4.732 192 H GLN 26 H GLN 26 4.086 -7.847 -7.847 193 HA GLN 26 HA GLN 26 4.822 -10.111 -10.111 194 1HB GLN 26 2HB GLN 26 4.878 -9.425 -9.425 195 2HB GLN 26 1HB GLN 26 5.096 -11.109 -11.109 196 1HG GLN 26 2HG GLN 26 6.666 -8.913 -8.913 197 2HG GLN 26 1HG GLN 26 7.210 -9.612 -9.612 198 1HE2 GLN 26 2HE2 GLN 26 8.878 -11.971 -11.971 199 2HE2 GLN 26 1HE2 GLN 26 9.078 -10.610 -10.610 200 H LEU 27 H LEU 27 2.284 -9.590 -9.590 201 HA LEU 27 HA LEU 27 1.207 -12.196 -12.196 202 1HB LEU 27 2HB LEU 27 0.164 -9.513 -9.513 203 2HB LEU 27 1HB LEU 27 -0.950 -10.876 -10.876 204 HG LEU 27 HG LEU 27 1.631 -11.359 -11.359 205 1HD1 LEU 27 1HD1 LEU 27 0.860 -9.120 -9.120 206 2HD1 LEU 27 3HD1 LEU 27 -0.668 -9.863 -9.863 207 3HD1 LEU 27 2HD1 LEU 27 0.834 -10.364 -10.364 208 1HD2 LEU 27 1HD2 LEU 27 -0.140 -13.093 -13.093 209 2HD2 LEU 27 3HD2 LEU 27 0.193 -12.778 -12.778 210 3HD2 LEU 27 2HD2 LEU 27 -1.248 -12.099 -12.099 211 H LYS 28 H LYS 28 0.695 -9.373 -9.373 212 HA LYS 28 HA LYS 28 -1.558 -10.535 -10.535 213 1HB LYS 28 2HB LYS 28 -1.178 -8.037 -8.037 214 2HB LYS 28 1HB LYS 28 0.078 -8.155 -8.155 215 1HG LYS 28 2HG LYS 28 -1.440 -8.644 -8.644 216 2HG LYS 28 1HG LYS 28 -2.636 -9.295 -9.295 217 1HD LYS 28 2HD LYS 28 -3.615 -7.252 -7.252 218 2HD LYS 28 1HD LYS 28 -2.620 -6.795 -6.795 219 1HE LYS 28 2HE LYS 28 -1.040 -5.711 -5.711 220 2HE LYS 28 1HE LYS 28 -1.427 -6.669 -6.669 221 1HZ LYS 28 1HZ LYS 28 -3.309 -4.720 -4.720 222 2HZ LYS 28 3HZ LYS 28 -2.225 -4.315 -4.315 223 3HZ LYS 28 2HZ LYS 28 -3.428 -5.483 -5.483 224 H HIS 29 H HIS 29 1.909 -10.253 -10.253 225 HA HIS 29 HA HIS 29 2.105 -10.882 -10.882 226 1HB HIS 29 2HB HIS 29 3.943 -11.107 -11.107 227 2HB HIS 29 1HB HIS 29 4.382 -11.927 -11.927 228 HD1 HIS 29 HD1 HIS 29 3.494 -9.986 -9.986 229 HD2 HIS 29 HD2 HIS 29 5.343 -8.722 -8.722 230 HE1 HIS 29 HE1 HIS 29 4.476 -7.703 -7.703 231 H LYS 30 H LYS 30 1.677 -12.890 -12.890 232 HA LYS 30 HA LYS 30 2.053 -15.364 -15.364 233 1HB LYS 30 2HB LYS 30 2.586 -14.931 -14.931 234 2HB LYS 30 1HB LYS 30 0.858 -15.204 -15.204 235 1HG LYS 30 2HG LYS 30 1.542 -17.387 -17.387 236 2HG LYS 30 1HG LYS 30 1.418 -17.309 -17.309 237 1HD LYS 30 2HD LYS 30 3.843 -16.607 -16.607 238 2HD LYS 30 1HD LYS 30 3.918 -16.954 -16.954 239 1HE LYS 30 2HE LYS 30 3.241 -18.915 -18.915 240 2HE LYS 30 1HE LYS 30 4.697 -18.909 -18.909 241 1HZ LYS 30 2HZ LYS 30 3.167 -19.147 -19.147 242 2HZ LYS 30 1HZ LYS 30 1.914 -19.460 -19.460 243 3HZ LYS 30 3HZ LYS 30 3.253 -20.499 -20.499 244 H LEU 31 H LEU 31 -0.616 -13.652 -13.652 245 HA LEU 31 HA LEU 31 -2.651 -15.494 -15.494 246 1HB LEU 31 2HB LEU 31 -2.608 -13.326 -13.326 247 2HB LEU 31 1HB LEU 31 -3.329 -12.598 -12.598 248 HG LEU 31 HG LEU 31 -4.381 -15.229 -15.229 249 1HD1 LEU 31 3HD1 LEU 31 -4.197 -13.376 -13.376 250 2HD1 LEU 31 2HD1 LEU 31 -5.550 -12.645 -12.645 251 3HD1 LEU 31 1HD1 LEU 31 -5.704 -14.270 -14.270 252 1HD2 LEU 31 3HD2 LEU 31 -5.234 -12.965 -12.965 253 2HD2 LEU 31 2HD2 LEU 31 -5.503 -14.697 -14.697 254 3HD2 LEU 31 1HD2 LEU 31 -6.498 -13.771 -13.771 255 H GLU 32 H GLU 32 -1.444 -12.597 -12.597 256 HA GLU 32 HA GLU 32 -3.328 -12.595 -12.595 257 1HB GLU 32 2HB GLU 32 -1.777 -10.696 -10.696 258 2HB GLU 32 1HB GLU 32 -0.478 -11.602 -11.602 259 1HG GLU 32 2HG GLU 32 -1.878 -11.685 -11.685 260 2HG GLU 32 1HG GLU 32 -3.027 -10.603 -10.603 261 H GLN 33 H GLN 33 -0.112 -14.046 -14.046 262 HA GLN 33 HA GLN 33 0.101 -15.053 -15.053 263 1HB GLN 33 2HB GLN 33 1.924 -14.880 -14.880 264 2HB GLN 33 1HB GLN 33 1.298 -16.426 -16.426 265 1HG GLN 33 2HG GLN 33 2.056 -17.572 -17.572 266 2HG GLN 33 1HG GLN 33 1.812 -16.201 -16.201 267 1HE2 GLN 33 2HE2 GLN 33 5.490 -16.890 -16.890 268 2HE2 GLN 33 1HE2 GLN 33 4.242 -18.041 -18.041 269 H LEU 34 H LEU 34 -0.833 -16.693 -16.693 270 HA LEU 34 HA LEU 34 -2.370 -18.625 -18.625 271 1HB LEU 34 2HB LEU 34 -0.463 -19.078 -19.078 272 2HB LEU 34 1HB LEU 34 -1.877 -20.123 -20.123 273 HG LEU 34 HG LEU 34 0.060 -21.094 -21.094 274 1HD1 LEU 34 1HD1 LEU 34 -2.466 -21.126 -21.126 275 2HD1 LEU 34 3HD1 LEU 34 -1.785 -20.238 -20.238 276 3HD1 LEU 34 2HD1 LEU 34 -1.181 -21.848 -21.848 277 1HD2 LEU 34 2HD2 LEU 34 0.710 -18.551 -18.551 278 2HD2 LEU 34 1HD2 LEU 34 1.301 -19.962 -19.962 279 3HD2 LEU 34 3HD2 LEU 34 -0.091 -19.063 -19.063 280 1HN NH2 35 1HT LEU 34 -2.142 -18.024 -18.024 281 2HN NH2 35 2HT LEU 34 -3.801 -17.722 -17.722 282 1H ACE 2 1HA ACE 2 -4.645 26.004 26.004 283 2H ACE 2 2HA ACE 2 -5.643 25.169 25.169 284 3H ACE 2 3HA ACE 2 -4.302 26.184 26.184 285 H CYS 3 H CYS 3 -5.214 23.129 23.129 286 HA CYS 3 HA CYS 3 -2.434 22.193 22.193 287 1HB CYS 3 2HB CYS 3 -4.957 20.736 20.736 288 2HB CYS 3 1HB CYS 3 -3.299 20.214 20.214 289 H GLY 4 H GLY 4 -5.522 20.776 20.776 290 1HA GLY 4 2HA GLY 4 -6.075 19.828 19.828 291 2HA GLY 4 1HA GLY 4 -4.477 20.263 20.263 292 H GLY 5 H GLY 5 -3.314 18.556 18.556 293 1HA GLY 5 2HA GLY 5 -3.922 15.891 15.891 294 2HA GLY 5 1HA GLY 5 -2.389 16.446 16.446 295 H MET 6 H MET 6 -1.930 18.277 18.277 296 HA MET 6 HA MET 6 -0.380 16.593 16.593 297 1HB MET 6 2HB MET 6 -1.345 19.423 19.423 298 2HB MET 6 1HB MET 6 -0.506 18.648 18.648 299 1HG MET 6 2HG MET 6 0.650 18.533 18.533 300 2HG MET 6 1HG MET 6 0.904 19.955 19.955 301 1HE MET 6 1HE MET 6 2.477 17.536 17.536 302 2HE MET 6 3HE MET 6 3.595 16.701 16.701 303 3HE MET 6 2HE MET 6 1.953 16.100 16.100 304 H ARG 7 H ARG 7 -3.501 18.176 18.176 305 HA ARG 7 HA ARG 7 -3.828 16.870 16.870 306 1HB ARG 7 2HB ARG 7 -4.900 19.065 19.065 307 2HB ARG 7 1HB ARG 7 -5.997 18.138 18.138 308 1HG ARG 7 2HG ARG 7 -7.064 17.141 17.141 309 2HG ARG 7 1HG ARG 7 -5.659 17.310 17.310 310 1HD ARG 7 2HD ARG 7 -6.025 19.785 19.785 311 2HD ARG 7 1HD ARG 7 -7.501 19.530 19.530 312 HE ARG 7 HE ARG 7 -7.149 19.091 19.091 313 1HH1 ARG 7 1HH1 ARG 7 -8.925 18.069 18.069 314 2HH1 ARG 7 2HH1 ARG 7 -10.280 17.502 17.502 315 1HH2 ARG 7 1HH2 ARG 7 -8.937 18.340 18.340 316 2HH2 ARG 7 2HH2 ARG 7 -10.287 17.653 17.653 317 H ARG 8 H ARG 8 -4.817 16.233 16.233 318 HA ARG 8 HA ARG 8 -6.726 14.203 14.203 319 1HB ARG 8 2HB ARG 8 -6.474 15.406 15.406 320 2HB ARG 8 1HB ARG 8 -5.031 14.435 14.435 321 1HG ARG 8 2HG ARG 8 -6.753 12.470 12.470 322 2HG ARG 8 1HG ARG 8 -7.893 13.626 13.626 323 1HD ARG 8 2HD ARG 8 -6.020 13.765 13.765 324 2HD ARG 8 1HD ARG 8 -5.664 12.141 12.141 325 HE ARG 8 HE ARG 8 -8.381 12.135 12.135 326 1HH1 ARG 8 1HH1 ARG 8 -5.648 12.932 12.932 327 2HH1 ARG 8 2HH1 ARG 8 -6.450 12.462 12.462 328 1HH2 ARG 8 1HH2 ARG 8 -9.392 11.533 11.533 329 2HH2 ARG 8 2HH2 ARG 8 -8.552 11.677 11.677 330 H LYS 9 H LYS 9 -3.242 14.200 14.200 331 HA LYS 9 HA LYS 9 -2.931 11.371 11.371 332 1HB LYS 9 2HB LYS 9 -1.262 13.353 13.353 333 2HB LYS 9 1HB LYS 9 -0.744 13.087 13.087 334 1HG LYS 9 2HG LYS 9 -0.427 10.677 10.677 335 2HG LYS 9 1HG LYS 9 -0.884 10.982 10.982 336 1HD LYS 9 2HD LYS 9 1.001 12.701 12.701 337 2HD LYS 9 1HD LYS 9 1.536 12.034 12.034 338 1HE LYS 9 2HE LYS 9 2.784 10.823 10.823 339 2HE LYS 9 1HE LYS 9 1.458 9.736 9.736 340 1HZ LYS 9 3HZ LYS 9 0.250 10.780 10.780 341 2HZ LYS 9 2HZ LYS 9 1.747 11.441 11.441 342 3HZ LYS 9 1HZ LYS 9 1.548 9.756 9.756 343 H ASN 10 H ASN 10 -2.967 13.712 13.712 344 HA ASN 10 HA ASN 10 -1.998 12.012 12.012 345 1HB ASN 10 2HB ASN 10 -3.942 14.314 14.314 346 2HB ASN 10 1HB ASN 10 -2.915 13.632 13.632 347 1HD2 ASN 10 2HD2 ASN 10 0.079 14.865 14.865 348 2HD2 ASN 10 1HD2 ASN 10 -0.491 13.324 13.324 349 H ASP 11 H ASP 11 -5.290 12.805 12.805 350 HA ASP 11 HA ASP 11 -6.662 11.229 11.229 351 1HB ASP 11 2HB ASP 11 -7.552 13.002 13.002 352 2HB ASP 11 1HB ASP 11 -7.736 11.596 11.596 353 H THR 12 H THR 12 -5.374 10.506 10.506 354 HA THR 12 HA THR 12 -6.427 7.828 7.828 355 HB THR 12 HB THR 12 -4.687 7.626 7.626 356 HG1 THR 12 HG1 THR 12 -3.351 9.279 9.279 357 1HG2 THR 12 3HG2 THR 12 -7.263 8.359 8.359 358 2HG2 THR 12 2HG2 THR 12 -6.569 9.871 9.871 359 3HG2 THR 12 1HG2 THR 12 -6.307 8.378 8.378 360 H HIS 13 H HIS 13 -3.496 9.356 9.356 361 HA HIS 13 HA HIS 13 -1.780 7.133 7.133 362 1HB HIS 13 2HB HIS 13 -1.938 9.745 9.745 363 2HB HIS 13 1HB HIS 13 -0.924 8.494 8.494 364 HD1 HIS 13 HD1 HIS 13 0.431 7.170 7.170 365 HD2 HIS 13 HD2 HIS 13 -0.280 11.277 11.277 366 HE1 HIS 13 HE1 HIS 13 2.082 8.170 8.170 367 H GLN 14 H GLN 14 -4.175 8.316 8.316 368 HA GLN 14 HA GLN 14 -3.581 6.332 6.332 369 1HB GLN 14 2HB GLN 14 -5.873 8.260 8.260 370 2HB GLN 14 1HB GLN 14 -5.828 7.098 7.098 371 1HG GLN 14 2HG GLN 14 -3.435 8.839 8.839 372 2HG GLN 14 1HG GLN 14 -4.834 9.515 9.515 373 1HE2 GLN 14 2HE2 GLN 14 -4.067 7.903 7.903 374 2HE2 GLN 14 1HE2 GLN 14 -4.970 9.089 9.089 375 H GLN 15 H GLN 15 -6.199 6.781 6.781 376 HA GLN 15 HA GLN 15 -7.628 4.430 4.430 377 1HB GLN 15 2HB GLN 15 -8.302 6.441 6.441 378 2HB GLN 15 1HB GLN 15 -7.503 5.530 5.530 379 1HG GLN 15 2HG GLN 15 -9.769 4.829 4.829 380 2HG GLN 15 1HG GLN 15 -8.935 3.531 3.531 381 1HE2 GLN 15 2HE2 GLN 15 -11.294 6.077 6.077 382 2HE2 GLN 15 1HE2 GLN 15 -10.532 6.671 6.671 383 H ASP 16 H ASP 16 -5.095 5.067 5.067 384 HA ASP 16 HA ASP 16 -5.065 2.503 2.503 385 1HB ASP 16 2HB ASP 16 -3.924 4.554 4.554 386 2HB ASP 16 1HB ASP 16 -2.685 4.340 4.340 387 H ILE 17 H ILE 17 -3.223 3.874 3.874 388 HA ILE 17 HA ILE 17 -1.556 1.674 1.674 389 HB ILE 17 HB ILE 17 -2.601 3.944 3.944 390 1HG1 ILE 17 2HG1 ILE 17 0.217 3.102 3.102 391 2HG1 ILE 17 1HG1 ILE 17 -0.750 4.196 4.196 392 1HG2 ILE 17 1HG2 ILE 17 -1.297 1.442 1.442 393 2HG2 ILE 17 3HG2 ILE 17 -0.715 2.968 2.968 394 3HG2 ILE 17 2HG2 ILE 17 -2.415 2.525 2.525 395 1HD1 ILE 17 1HD1 ILE 17 -1.079 5.444 5.444 396 2HD1 ILE 17 3HD1 ILE 17 0.443 4.640 4.640 397 3HD1 ILE 17 2HD1 ILE 17 0.348 5.739 5.739 398 H ASP 18 H ASP 18 -4.251 2.601 2.601 399 HA ASP 18 HA ASP 18 -4.544 0.293 0.293 400 1HB ASP 18 2HB ASP 18 -6.355 2.514 2.514 401 2HB ASP 18 1HB ASP 18 -7.164 1.036 1.036 402 H ASP 19 H ASP 19 -5.595 0.878 0.878 403 HA ASP 19 HA ASP 19 -7.303 -1.428 -1.428 404 1HB ASP 19 2HB ASP 19 -7.480 0.591 0.591 405 2HB ASP 19 1HB ASP 19 -5.977 0.081 0.081 406 H LEU 20 H LEU 20 -3.944 -0.681 -0.681 407 HA LEU 20 HA LEU 20 -3.355 -3.141 -3.141 408 1HB LEU 20 2HB LEU 20 -1.579 -1.116 -1.116 409 2HB LEU 20 1HB LEU 20 -0.964 -2.512 -2.512 410 HG LEU 20 HG LEU 20 -2.945 -0.726 -0.726 411 1HD1 LEU 20 1HD1 LEU 20 -0.017 -0.113 -0.113 412 2HD1 LEU 20 3HD1 LEU 20 -0.957 0.613 0.613 413 3HD1 LEU 20 2HD1 LEU 20 -1.402 0.912 0.912 414 1HD2 LEU 20 2HD2 LEU 20 -0.692 -2.576 -2.576 415 2HD2 LEU 20 1HD2 LEU 20 -2.361 -2.577 -2.577 416 3HD2 LEU 20 3HD2 LEU 20 -1.232 -1.348 -1.348 417 H LYS 21 H LYS 21 -2.652 -1.965 -1.965 418 HA LYS 21 HA LYS 21 -1.509 -4.339 -4.339 419 1HB LYS 21 2HB LYS 21 -2.087 -3.427 -3.427 420 2HB LYS 21 1HB LYS 21 -1.259 -2.264 -2.264 421 1HG LYS 21 2HG LYS 21 -2.973 -0.875 -0.875 422 2HG LYS 21 1HG LYS 21 -3.894 -1.809 -1.809 423 1HD LYS 21 2HD LYS 21 -5.164 -1.715 -1.715 424 2HD LYS 21 1HD LYS 21 -4.575 -3.363 -3.363 425 1HE LYS 21 2HE LYS 21 -3.183 -3.244 -3.244 426 2HE LYS 21 1HE LYS 21 -2.742 -1.567 -1.567 427 1HZ LYS 21 2HZ LYS 21 -4.888 -0.872 -0.872 428 2HZ LYS 21 1HZ LYS 21 -5.306 -2.487 -2.487 429 3HZ LYS 21 3HZ LYS 21 -4.029 -1.758 -1.758 430 H ARG 22 H ARG 22 -4.848 -3.316 -3.316 431 HA ARG 22 HA ARG 22 -5.949 -5.404 -5.404 432 1HB ARG 22 2HB ARG 22 -7.128 -3.247 -3.247 433 2HB ARG 22 1HB ARG 22 -7.347 -3.835 -3.835 434 1HG ARG 22 2HG ARG 22 -9.322 -4.596 -4.596 435 2HG ARG 22 1HG ARG 22 -8.290 -5.976 -5.976 436 1HD ARG 22 2HD ARG 22 -8.086 -5.373 -5.373 437 2HD ARG 22 1HD ARG 22 -8.435 -3.678 -3.678 438 HE ARG 22 HE ARG 22 -10.701 -5.312 -5.312 439 1HH1 ARG 22 1HH1 ARG 22 -8.894 -3.923 -3.923 440 2HH1 ARG 22 2HH1 ARG 22 -10.260 -3.888 -3.888 441 1HH2 ARG 22 1HH2 ARG 22 -12.458 -5.249 -5.249 442 2HH2 ARG 22 2HH2 ARG 22 -12.262 -4.632 -4.632 443 H GLN 23 H GLN 23 -5.592 -4.896 -4.896 444 HA GLN 23 HA GLN 23 -6.790 -7.350 -7.350 445 1HB GLN 23 2HB GLN 23 -4.994 -5.362 -5.362 446 2HB GLN 23 1HB GLN 23 -5.320 -6.915 -6.915 447 1HG GLN 23 2HG GLN 23 -7.606 -5.292 -5.292 448 2HG GLN 23 1HG GLN 23 -6.905 -4.875 -4.875 449 1HE2 GLN 23 2HE2 GLN 23 -8.350 -7.627 -7.627 450 2HE2 GLN 23 1HE2 GLN 23 -7.372 -6.244 -6.244 451 H ASN 24 H ASN 24 -3.536 -6.426 -6.426 452 HA ASN 24 HA ASN 24 -2.226 -8.791 -8.791 453 1HB ASN 24 2HB ASN 24 -1.533 -6.575 -6.575 454 2HB ASN 24 1HB ASN 24 -0.549 -8.039 -8.039 455 1HD2 ASN 24 2HD2 ASN 24 0.779 -5.597 -5.597 456 2HD2 ASN 24 1HD2 ASN 24 0.457 -5.479 -5.479 457 H ALA 25 H ALA 25 -3.923 -7.899 -7.899 458 HA ALA 25 HA ALA 25 -3.045 -10.121 -10.121 459 1HB ALA 25 2HB ALA 25 -4.073 -7.947 -7.947 460 2HB ALA 25 1HB ALA 25 -5.633 -8.615 -8.615 461 3HB ALA 25 3HB ALA 25 -4.661 -9.437 -9.437 462 H LEU 26 H LEU 26 -5.909 -9.467 -9.467 463 HA LEU 26 HA LEU 26 -7.109 -12.030 -12.030 464 1HB LEU 26 2HB LEU 26 -8.298 -9.827 -9.827 465 2HB LEU 26 1HB LEU 26 -7.851 -10.289 -10.289 466 HG LEU 26 HG LEU 26 -8.936 -12.518 -12.518 467 1HD1 LEU 26 1HD1 LEU 26 -9.590 -11.161 -11.161 468 2HD1 LEU 26 3HD1 LEU 26 -10.619 -12.443 -12.443 469 3HD1 LEU 26 2HD1 LEU 26 -8.927 -12.773 -12.773 470 1HD2 LEU 26 3HD2 LEU 26 -10.627 -10.022 -10.022 471 2HD2 LEU 26 2HD2 LEU 26 -10.182 -10.799 -10.799 472 3HD2 LEU 26 1HD2 LEU 26 -11.283 -11.608 -11.608 473 H LEU 27 H LEU 27 -5.375 -10.564 -10.564 474 HA LEU 27 HA LEU 27 -5.591 -12.738 -12.738 475 1HB LEU 27 2HB LEU 27 -3.531 -10.543 -10.543 476 2HB LEU 27 1HB LEU 27 -3.495 -11.742 -11.742 477 HG LEU 27 HG LEU 27 -5.940 -10.064 -10.064 478 1HD1 LEU 27 3HD1 LEU 27 -3.855 -8.717 -8.717 479 2HD1 LEU 27 2HD1 LEU 27 -3.916 -9.544 -9.544 480 3HD1 LEU 27 1HD1 LEU 27 -5.256 -8.514 -8.514 481 1HD2 LEU 27 1HD2 LEU 27 -5.023 -11.813 -11.813 482 2HD2 LEU 27 3HD2 LEU 27 -6.454 -12.023 -12.023 483 3HD2 LEU 27 2HD2 LEU 27 -6.375 -10.689 -10.689 484 H GLU 28 H GLU 28 -2.898 -11.807 -11.807 485 HA GLU 28 HA GLU 28 -1.235 -14.000 -14.000 486 1HB GLU 28 2HB GLU 28 -0.573 -11.953 -11.953 487 2HB GLU 28 1HB GLU 28 -1.532 -12.529 -12.529 488 1HG GLU 28 2HG GLU 28 -0.018 -14.147 -14.147 489 2HG GLU 28 1HG GLU 28 0.390 -14.486 -14.486 490 H GLN 29 H GLN 29 -3.787 -13.591 -13.591 491 HA GLN 29 HA GLN 29 -3.455 -15.991 -15.991 492 1HB GLN 29 2HB GLN 29 -5.013 -14.072 -14.072 493 2HB GLN 29 1HB GLN 29 -6.139 -14.741 -14.741 494 1HG GLN 29 2HG GLN 29 -6.847 -15.781 -15.781 495 2HG GLN 29 1HG GLN 29 -5.743 -16.986 -16.986 496 1HE2 GLN 29 2HE2 GLN 29 -4.979 -15.702 -15.702 497 2HE2 GLN 29 1HE2 GLN 29 -6.503 -15.730 -15.730 498 H GLN 30 H GLN 30 -4.951 -15.347 -15.347 499 HA GLN 30 HA GLN 30 -6.031 -18.062 -18.062 500 1HB GLN 30 2HB GLN 30 -7.050 -15.783 -15.783 501 2HB GLN 30 1HB GLN 30 -6.052 -16.213 -16.213 502 1HG GLN 30 2HG GLN 30 -8.093 -17.287 -17.287 503 2HG GLN 30 1HG GLN 30 -7.118 -18.573 -18.573 504 1HE2 GLN 30 2HE2 GLN 30 -10.548 -18.183 -18.183 505 2HE2 GLN 30 1HE2 GLN 30 -10.132 -18.154 -18.154 506 H VAL 31 H VAL 31 -3.462 -16.060 -16.060 507 HA VAL 31 HA VAL 31 -2.605 -17.901 -17.901 508 HB VAL 31 HB VAL 31 -1.023 -15.715 -15.715 509 1HG1 VAL 31 2HG1 VAL 31 -0.554 -17.477 -17.477 510 2HG1 VAL 31 1HG1 VAL 31 0.022 -15.812 -15.812 511 3HG1 VAL 31 3HG1 VAL 31 0.594 -16.892 -16.892 512 1HG2 VAL 31 1HG2 VAL 31 -3.338 -15.401 -15.401 513 2HG2 VAL 31 3HG2 VAL 31 -2.072 -14.182 -14.182 514 3HG2 VAL 31 2HG2 VAL 31 -2.097 -15.258 -15.258 515 H ARG 32 H ARG 32 -1.814 -17.384 -17.384 516 HA ARG 32 HA ARG 32 0.481 -19.033 -19.033 517 1HB ARG 32 2HB ARG 32 -1.525 -18.107 -18.107 518 2HB ARG 32 1HB ARG 32 -0.240 -19.236 -19.236 519 1HG ARG 32 2HG ARG 32 1.226 -17.410 -17.410 520 2HG ARG 32 1HG ARG 32 -0.063 -16.361 -16.361 521 1HD ARG 32 2HD ARG 32 1.382 -16.276 -16.276 522 2HD ARG 32 1HD ARG 32 0.377 -17.643 -17.643 523 HE ARG 32 HE ARG 32 2.420 -18.788 -18.788 524 1HH1 ARG 32 1HH1 ARG 32 2.261 -16.618 -16.618 525 2HH1 ARG 32 2HH1 ARG 32 3.739 -17.196 -17.196 526 1HH2 ARG 32 1HH2 ARG 32 4.342 -19.513 -19.513 527 2HH2 ARG 32 2HH2 ARG 32 4.908 -18.822 -18.822 528 H ALA 33 H ALA 33 -2.958 -19.704 -19.704 529 HA ALA 33 HA ALA 33 -2.636 -22.441 -22.441 530 1HB ALA 33 1HB ALA 33 -4.935 -20.746 -20.746 531 2HB ALA 33 3HB ALA 33 -5.113 -22.501 -22.501 532 3HB ALA 33 2HB ALA 33 -4.727 -21.637 -21.637 533 H LEU 34 H LEU 34 -3.033 -20.727 -20.727 534 HA LEU 34 HA LEU 34 -2.991 -23.278 -23.278 535 1HB LEU 34 2HB LEU 34 -3.748 -20.461 -20.461 536 2HB LEU 34 1HB LEU 34 -3.382 -21.659 -21.659 537 HG LEU 34 HG LEU 34 -5.805 -21.569 -21.569 538 1HD1 LEU 34 3HD1 LEU 34 -4.525 -23.749 -23.749 539 2HD1 LEU 34 2HD1 LEU 34 -4.759 -24.144 -24.144 540 3HD1 LEU 34 1HD1 LEU 34 -6.155 -23.902 -23.902 541 1HD2 LEU 34 2HD2 LEU 34 -5.460 -20.886 -20.886 542 2HD2 LEU 34 1HD2 LEU 34 -6.721 -22.085 -22.085 543 3HD2 LEU 34 3HD2 LEU 34 -5.150 -22.590 -22.590 544 1HN NH2 35 1HT LEU 34 -0.552 -22.154 -22.154 545 2HN NH2 35 2HT LEU 34 0.563 -21.900 -21.900 Start of MODEL 31 1 1H ACE 2 1HA ACE 2 4.859 20.527 20.527 2 2H ACE 2 2HA ACE 2 5.452 21.395 21.395 3 3H ACE 2 3HA ACE 2 3.776 20.849 20.849 4 H CYS 3 H CYS 3 5.401 23.542 23.542 5 HA CYS 3 HA CYS 3 5.351 25.637 25.637 6 1HB CYS 3 2HB CYS 3 3.096 26.618 26.618 7 2HB CYS 3 1HB CYS 3 3.453 25.666 25.666 8 H GLY 4 H GLY 4 5.663 23.633 23.633 9 1HA GLY 4 2HA GLY 4 5.407 25.050 25.050 10 2HA GLY 4 1HA GLY 4 3.887 24.170 24.170 11 H GLY 5 H GLY 5 4.226 22.792 22.792 12 1HA GLY 5 2HA GLY 5 6.611 21.062 21.062 13 2HA GLY 5 1HA GLY 5 5.525 21.267 21.267 14 H VAL 6 H VAL 6 4.393 20.779 20.779 15 HA VAL 6 HA VAL 6 2.805 18.518 18.518 16 HB VAL 6 HB VAL 6 3.377 19.497 19.497 17 1HG1 VAL 6 3HG1 VAL 6 2.304 17.228 17.228 18 2HG1 VAL 6 2HG1 VAL 6 0.971 18.048 18.048 19 3HG1 VAL 6 1HG1 VAL 6 1.308 18.386 18.386 20 1HG2 VAL 6 2HG2 VAL 6 1.232 20.335 20.335 21 2HG2 VAL 6 1HG2 VAL 6 2.546 21.348 21.348 22 3HG2 VAL 6 3HG2 VAL 6 1.279 20.806 20.806 23 H GLN 7 H GLN 7 5.858 19.007 19.007 24 HA GLN 7 HA GLN 7 6.177 16.424 16.424 25 1HB GLN 7 2HB GLN 7 8.054 18.628 18.628 26 2HB GLN 7 1HB GLN 7 8.711 17.042 17.042 27 1HG GLN 7 2HG GLN 7 8.013 17.164 17.164 28 2HG GLN 7 1HG GLN 7 6.651 18.219 18.219 29 1HE2 GLN 7 2HE2 GLN 7 8.492 21.198 21.198 30 2HE2 GLN 7 1HE2 GLN 7 7.009 20.501 20.501 31 H ALA 8 H ALA 8 6.739 17.729 17.729 32 HA ALA 8 HA ALA 8 8.185 15.449 15.449 33 1HB ALA 8 3HB ALA 8 8.296 17.768 17.768 34 2HB ALA 8 2HB ALA 8 6.673 17.500 17.500 35 3HB ALA 8 1HB ALA 8 8.009 16.478 16.478 36 H GLU 9 H GLU 9 4.849 16.634 16.634 37 HA GLU 9 HA GLU 9 3.909 14.505 14.505 38 1HB GLU 9 2HB GLU 9 2.807 16.819 16.819 39 2HB GLU 9 1HB GLU 9 2.051 15.772 15.772 40 1HG GLU 9 2HG GLU 9 0.527 15.475 15.475 41 2HG GLU 9 1HG GLU 9 1.686 14.237 14.237 42 H GLU 10 H GLU 10 4.046 14.963 14.963 43 HA GLU 10 HA GLU 10 2.645 12.560 12.560 44 1HB GLU 10 2HB GLU 10 4.312 14.535 14.535 45 2HB GLU 10 1HB GLU 10 3.979 12.968 12.968 46 1HG GLU 10 2HG GLU 10 1.593 13.309 13.309 47 2HG GLU 10 1HG GLU 10 1.830 14.773 14.773 48 H GLN 11 H GLN 11 5.990 13.375 13.375 49 HA GLN 11 HA GLN 11 7.237 11.092 11.092 50 1HB GLN 11 2HB GLN 11 8.415 13.151 13.151 51 2HB GLN 11 1HB GLN 11 8.107 12.591 12.591 52 1HG GLN 11 2HG GLN 11 9.315 10.599 10.599 53 2HG GLN 11 1HG GLN 11 10.348 11.952 11.952 54 1HE2 GLN 11 2HE2 GLN 11 10.506 11.002 11.002 55 2HE2 GLN 11 1HE2 GLN 11 10.632 12.327 12.327 56 H LYS 12 H LYS 12 5.541 11.636 11.636 57 HA LYS 12 HA LYS 12 6.380 9.146 9.146 58 1HB LYS 12 2HB LYS 12 4.478 11.338 11.338 59 2HB LYS 12 1HB LYS 12 4.316 9.771 9.771 60 1HG LYS 12 2HG LYS 12 6.928 10.001 10.001 61 2HG LYS 12 1HG LYS 12 6.593 11.721 11.721 62 1HD LYS 12 2HD LYS 12 6.400 11.409 11.409 63 2HD LYS 12 1HD LYS 12 4.729 11.343 11.343 64 1HE LYS 12 2HE LYS 12 4.731 9.413 9.413 65 2HE LYS 12 1HE LYS 12 5.356 8.741 8.741 66 1HZ LYS 12 2HZ LYS 12 7.627 9.358 9.358 67 2HZ LYS 12 1HZ LYS 12 6.852 9.523 9.523 68 3HZ LYS 12 3HZ LYS 12 6.839 8.027 8.027 69 H LEU 13 H LEU 13 3.541 10.352 10.352 70 HA LEU 13 HA LEU 13 1.969 7.988 7.988 71 1HB LEU 13 2HB LEU 13 1.769 10.431 10.431 72 2HB LEU 13 1HB LEU 13 0.774 9.029 9.029 73 HG LEU 13 HG LEU 13 0.874 9.953 9.953 74 1HD1 LEU 13 2HD1 LEU 13 -0.715 11.261 11.261 75 2HD1 LEU 13 1HD1 LEU 13 -1.058 11.479 11.479 76 3HD1 LEU 13 3HD1 LEU 13 0.475 12.035 12.035 77 1HD2 LEU 13 3HD2 LEU 13 -0.393 7.909 7.909 78 2HD2 LEU 13 2HD2 LEU 13 -1.063 8.729 8.729 79 3HD2 LEU 13 1HD2 LEU 13 -1.613 9.166 9.166 80 H ILE 14 H ILE 14 3.798 9.285 9.285 81 HA ILE 14 HA ILE 14 3.361 7.115 7.115 82 HB ILE 14 HB ILE 14 5.741 8.991 8.991 83 1HG1 ILE 14 2HG1 ILE 14 3.266 9.166 9.166 84 2HG1 ILE 14 1HG1 ILE 14 3.411 10.013 10.013 85 1HG2 ILE 14 2HG2 ILE 14 4.805 6.929 6.929 86 2HG2 ILE 14 1HG2 ILE 14 5.558 8.400 8.400 87 3HG2 ILE 14 3HG2 ILE 14 6.448 7.346 7.346 88 1HD1 ILE 14 2HD1 ILE 14 5.553 10.286 10.286 89 2HD1 ILE 14 1HD1 ILE 14 4.096 11.277 11.277 90 3HD1 ILE 14 3HD1 ILE 14 5.163 11.378 11.378 91 H SER 15 H SER 15 5.991 7.773 7.773 92 HA SER 15 HA SER 15 7.609 5.572 5.572 93 1HB SER 15 2HB SER 15 8.488 7.285 7.285 94 2HB SER 15 1HB SER 15 7.191 7.061 7.061 95 HG SER 15 HG SER 15 8.665 5.799 5.799 96 H GLU 16 H GLU 16 4.892 5.870 5.870 97 HA GLU 16 HA GLU 16 5.107 3.224 3.224 98 1HB GLU 16 2HB GLU 16 3.802 5.296 5.296 99 2HB GLU 16 1HB GLU 16 2.502 4.711 4.711 100 1HG GLU 16 2HG GLU 16 2.092 3.616 3.616 101 2HG GLU 16 1HG GLU 16 2.954 2.401 2.401 102 H GLU 17 H GLU 17 3.009 4.709 4.709 103 HA GLU 17 HA GLU 17 1.578 2.377 2.377 104 1HB GLU 17 2HB GLU 17 2.090 5.012 5.012 105 2HB GLU 17 1HB GLU 17 1.470 3.704 3.704 106 1HG GLU 17 2HG GLU 17 -0.544 4.492 4.492 107 2HG GLU 17 1HG GLU 17 -0.169 3.419 3.419 108 H ASP 18 H ASP 18 4.622 3.730 3.730 109 HA ASP 18 HA ASP 18 5.052 2.079 2.079 110 1HB ASP 18 2HB ASP 18 6.437 4.094 4.094 111 2HB ASP 18 1HB ASP 18 7.277 2.936 2.936 112 H LEU 19 H LEU 19 5.728 1.543 1.543 113 HA LEU 19 HA LEU 19 7.164 -0.877 -0.877 114 1HB LEU 19 2HB LEU 19 5.709 0.493 0.493 115 2HB LEU 19 1HB LEU 19 6.044 -1.228 -1.228 116 HG LEU 19 HG LEU 19 8.231 0.613 0.613 117 1HD1 LEU 19 3HD1 LEU 19 7.111 1.546 1.546 118 2HD1 LEU 19 2HD1 LEU 19 7.617 0.067 0.067 119 3HD1 LEU 19 1HD1 LEU 19 8.827 1.167 1.167 120 1HD2 LEU 19 3HD2 LEU 19 8.391 -1.932 -1.932 121 2HD2 LEU 19 2HD2 LEU 19 9.647 -1.081 -1.081 122 3HD2 LEU 19 1HD2 LEU 19 8.294 -1.822 -1.822 123 H LEU 20 H LEU 20 3.717 -0.193 -0.193 124 HA LEU 20 HA LEU 20 2.896 -2.924 -2.924 125 1HB LEU 20 2HB LEU 20 1.529 -0.286 -0.286 126 2HB LEU 20 1HB LEU 20 0.642 -1.721 -1.721 127 HG LEU 20 HG LEU 20 2.067 -1.635 -1.635 128 1HD1 LEU 20 3HD1 LEU 20 -0.640 -0.538 -0.538 129 2HD1 LEU 20 2HD1 LEU 20 -0.325 -1.139 -1.139 130 3HD1 LEU 20 1HD1 LEU 20 0.614 0.210 0.210 131 1HD2 LEU 20 2HD2 LEU 20 -0.196 -3.246 -3.246 132 2HD2 LEU 20 1HD2 LEU 20 1.387 -3.833 -3.833 133 3HD2 LEU 20 3HD2 LEU 20 0.212 -3.303 -3.303 134 H ARG 21 H ARG 21 3.437 -0.577 -0.577 135 HA ARG 21 HA ARG 21 2.067 -1.860 -1.860 136 1HB ARG 21 2HB ARG 21 4.581 -0.174 -0.174 137 2HB ARG 21 1HB ARG 21 3.583 -0.607 -0.607 138 1HG ARG 21 2HG ARG 21 1.820 0.462 0.462 139 2HG ARG 21 1HG ARG 21 3.211 1.542 1.542 140 1HD ARG 21 2HD ARG 21 2.893 1.281 1.281 141 2HD ARG 21 1HD ARG 21 1.250 0.845 0.845 142 HE ARG 21 HE ARG 21 2.039 3.242 3.242 143 1HH1 ARG 21 1HH1 ARG 21 1.087 2.007 2.007 144 2HH1 ARG 21 2HH1 ARG 21 0.445 3.523 3.523 145 1HH2 ARG 21 1HH2 ARG 21 1.188 5.199 5.199 146 2HH2 ARG 21 2HH2 ARG 21 0.500 5.316 5.316 147 H LYS 22 H LYS 22 5.393 -2.183 -2.183 148 HA LYS 22 HA LYS 22 6.276 -4.018 -4.018 149 1HB LYS 22 2HB LYS 22 7.219 -3.211 -3.211 150 2HB LYS 22 1HB LYS 22 7.887 -4.674 -4.674 151 1HG LYS 22 2HG LYS 22 7.794 -2.001 -2.001 152 2HG LYS 22 1HG LYS 22 9.195 -2.574 -2.574 153 1HD LYS 22 2HD LYS 22 8.865 -4.738 -4.738 154 2HD LYS 22 1HD LYS 22 8.059 -3.595 -3.595 155 1HE LYS 22 2HE LYS 22 10.072 -2.135 -2.135 156 2HE LYS 22 1HE LYS 22 10.879 -3.340 -3.340 157 1HZ LYS 22 2HZ LYS 22 9.753 -3.951 -3.951 158 2HZ LYS 22 1HZ LYS 22 11.364 -3.469 -3.469 159 3HZ LYS 22 3HZ LYS 22 10.802 -4.910 -4.910 160 H ARG 23 H ARG 23 4.702 -4.418 -4.418 161 HA ARG 23 HA ARG 23 4.953 -7.241 -7.241 162 1HB ARG 23 2HB ARG 23 4.328 -5.704 -5.704 163 2HB ARG 23 1HB ARG 23 2.724 -5.571 -5.571 164 1HG ARG 23 2HG ARG 23 2.448 -7.334 -7.334 165 2HG ARG 23 1HG ARG 23 2.772 -8.181 -8.181 166 1HD ARG 23 2HD ARG 23 5.272 -8.015 -8.015 167 2HD ARG 23 1HD ARG 23 4.601 -7.741 -7.741 168 HE ARG 23 HE ARG 23 3.323 -9.999 -9.999 169 1HH1 ARG 23 1HH1 ARG 23 6.592 -9.021 -9.021 170 2HH1 ARG 23 2HH1 ARG 23 7.103 -10.629 -10.629 171 1HH2 ARG 23 1HH2 ARG 23 4.031 -12.080 -12.080 172 2HH2 ARG 23 2HH2 ARG 23 5.667 -12.347 -12.347 173 H ARG 24 H ARG 24 2.433 -5.109 -5.109 174 HA ARG 24 HA ARG 24 0.640 -7.220 -7.220 175 1HB ARG 24 2HB ARG 24 -0.028 -4.816 -4.816 176 2HB ARG 24 1HB ARG 24 0.765 -4.446 -4.446 177 1HG ARG 24 2HG ARG 24 -0.698 -6.043 -6.043 178 2HG ARG 24 1HG ARG 24 -1.480 -6.454 -6.454 179 1HD ARG 24 2HD ARG 24 -2.768 -4.786 -4.786 180 2HD ARG 24 1HD ARG 24 -2.324 -4.199 -4.199 181 HE ARG 24 HE ARG 24 -1.020 -2.580 -2.580 182 1HH1 ARG 24 1HH1 ARG 24 -1.703 -5.136 -5.136 183 2HH1 ARG 24 2HH1 ARG 24 -0.986 -4.289 -4.289 184 1HH2 ARG 24 1HH2 ARG 24 -0.097 -1.513 -1.513 185 2HH2 ARG 24 2HH2 ARG 24 -0.085 -2.255 -2.255 186 H GLU 25 H GLU 25 3.322 -5.613 -5.613 187 HA GLU 25 HA GLU 25 2.828 -6.353 -6.353 188 1HB GLU 25 2HB GLU 25 4.707 -4.840 -4.840 189 2HB GLU 25 1HB GLU 25 5.630 -6.343 -6.343 190 1HG GLU 25 2HG GLU 25 6.098 -5.332 -5.332 191 2HG GLU 25 1HG GLU 25 4.846 -6.515 -6.515 192 H GLN 26 H GLN 26 4.590 -8.035 -8.035 193 HA GLN 26 HA GLN 26 5.372 -10.270 -10.270 194 1HB GLN 26 2HB GLN 26 5.019 -9.927 -9.927 195 2HB GLN 26 1HB GLN 26 5.651 -11.399 -11.399 196 1HG GLN 26 2HG GLN 26 6.869 -8.766 -8.766 197 2HG GLN 26 1HG GLN 26 7.306 -9.494 -9.494 198 1HE2 GLN 26 2HE2 GLN 26 9.040 -10.889 -10.889 199 2HE2 GLN 26 1HE2 GLN 26 8.220 -9.405 -9.405 200 H LEU 27 H LEU 27 2.660 -9.738 -9.738 201 HA LEU 27 HA LEU 27 1.492 -12.298 -12.298 202 1HB LEU 27 2HB LEU 27 0.115 -9.673 -9.673 203 2HB LEU 27 1HB LEU 27 -0.528 -11.285 -11.285 204 HG LEU 27 HG LEU 27 2.153 -10.514 -10.514 205 1HD1 LEU 27 1HD1 LEU 27 0.327 -8.765 -8.765 206 2HD1 LEU 27 3HD1 LEU 27 -0.426 -10.044 -10.044 207 3HD1 LEU 27 2HD1 LEU 27 1.195 -9.482 -9.482 208 1HD2 LEU 27 3HD2 LEU 27 0.847 -12.854 -12.854 209 2HD2 LEU 27 2HD2 LEU 27 1.830 -12.341 -12.341 210 3HD2 LEU 27 1HD2 LEU 27 0.080 -12.131 -12.131 211 H LYS 28 H LYS 28 0.988 -9.246 -9.246 212 HA LYS 28 HA LYS 28 -1.115 -10.233 -10.233 213 1HB LYS 28 2HB LYS 28 -0.395 -7.761 -7.761 214 2HB LYS 28 1HB LYS 28 0.648 -7.967 -7.967 215 1HG LYS 28 2HG LYS 28 -1.301 -7.168 -7.168 216 2HG LYS 28 1HG LYS 28 -1.540 -8.911 -8.911 217 1HD LYS 28 2HD LYS 28 -2.704 -8.704 -8.704 218 2HD LYS 28 1HD LYS 28 -2.788 -6.979 -6.979 219 1HE LYS 28 2HE LYS 28 -4.009 -7.425 -7.425 220 2HE LYS 28 1HE LYS 28 -3.841 -9.163 -9.163 221 1HZ LYS 28 3HZ LYS 28 -5.261 -7.303 -7.303 222 2HZ LYS 28 2HZ LYS 28 -6.008 -8.349 -8.349 223 3HZ LYS 28 1HZ LYS 28 -5.127 -8.982 -8.982 224 H HIS 29 H HIS 29 2.380 -10.190 -10.190 225 HA HIS 29 HA HIS 29 2.705 -10.667 -10.667 226 1HB HIS 29 2HB HIS 29 4.367 -11.101 -11.101 227 2HB HIS 29 1HB HIS 29 4.836 -11.954 -11.954 228 HD1 HIS 29 HD1 HIS 29 4.152 -9.870 -9.870 229 HD2 HIS 29 HD2 HIS 29 6.088 -8.919 -8.919 230 HE1 HIS 29 HE1 HIS 29 5.394 -7.701 -7.701 231 H LYS 30 H LYS 30 1.911 -12.787 -12.787 232 HA LYS 30 HA LYS 30 2.147 -15.170 -15.170 233 1HB LYS 30 2HB LYS 30 1.321 -14.919 -14.919 234 2HB LYS 30 1HB LYS 30 1.643 -16.424 -16.424 235 1HG LYS 30 2HG LYS 30 3.944 -15.129 -15.129 236 2HG LYS 30 1HG LYS 30 3.548 -14.376 -14.376 237 1HD LYS 30 2HD LYS 30 4.638 -16.218 -16.218 238 2HD LYS 30 1HD LYS 30 3.044 -16.948 -16.948 239 1HE LYS 30 2HE LYS 30 4.886 -16.952 -16.952 240 2HE LYS 30 1HE LYS 30 5.208 -18.089 -18.089 241 1HZ LYS 30 2HZ LYS 30 2.753 -18.660 -18.660 242 2HZ LYS 30 1HZ LYS 30 2.792 -17.861 -17.861 243 3HZ LYS 30 3HZ LYS 30 3.773 -19.219 -19.219 244 H LEU 31 H LEU 31 -0.279 -13.185 -13.185 245 HA LEU 31 HA LEU 31 -2.492 -14.902 -14.902 246 1HB LEU 31 2HB LEU 31 -2.067 -12.456 -12.456 247 2HB LEU 31 1HB LEU 31 -3.367 -12.187 -12.187 248 HG LEU 31 HG LEU 31 -4.263 -13.013 -13.013 249 1HD1 LEU 31 2HD1 LEU 31 -5.223 -13.712 -13.712 250 2HD1 LEU 31 1HD1 LEU 31 -4.442 -15.269 -15.269 251 3HD1 LEU 31 3HD1 LEU 31 -5.684 -14.695 -14.695 252 1HD2 LEU 31 2HD2 LEU 31 -2.044 -14.374 -14.374 253 2HD2 LEU 31 1HD2 LEU 31 -3.565 -14.992 -14.992 254 3HD2 LEU 31 3HD2 LEU 31 -2.907 -15.656 -15.656 255 H GLU 32 H GLU 32 -0.885 -12.261 -12.261 256 HA GLU 32 HA GLU 32 -2.903 -11.863 -11.863 257 1HB GLU 32 2HB GLU 32 -1.098 -10.198 -10.198 258 2HB GLU 32 1HB GLU 32 0.036 -11.209 -11.209 259 1HG GLU 32 2HG GLU 32 -0.675 -9.595 -9.595 260 2HG GLU 32 1HG GLU 32 -1.635 -11.026 -11.026 261 H GLN 33 H GLN 33 0.328 -13.377 -13.377 262 HA GLN 33 HA GLN 33 0.038 -14.437 -14.437 263 1HB GLN 33 2HB GLN 33 2.131 -14.246 -14.246 264 2HB GLN 33 1HB GLN 33 1.697 -15.927 -15.927 265 1HG GLN 33 2HG GLN 33 1.588 -16.124 -16.124 266 2HG GLN 33 1HG GLN 33 2.557 -14.650 -14.650 267 1HE2 GLN 33 2HE2 GLN 33 5.295 -16.931 -16.931 268 2HE2 GLN 33 1HE2 GLN 33 4.396 -15.915 -15.915 269 H LEU 34 H LEU 34 0.056 -16.271 -16.271 270 HA LEU 34 HA LEU 34 -1.430 -18.433 -18.433 271 1HB LEU 34 2HB LEU 34 -0.092 -18.067 -18.067 272 2HB LEU 34 1HB LEU 34 -1.237 -19.383 -19.383 273 HG LEU 34 HG LEU 34 1.085 -20.116 -20.116 274 1HD1 LEU 34 3HD1 LEU 34 -1.054 -20.792 -20.792 275 2HD1 LEU 34 2HD1 LEU 34 -0.155 -20.002 -20.002 276 3HD1 LEU 34 1HD1 LEU 34 0.552 -21.373 -21.373 277 1HD2 LEU 34 3HD2 LEU 34 1.823 -17.805 -17.805 278 2HD2 LEU 34 2HD2 LEU 34 2.420 -19.167 -19.167 279 3HD2 LEU 34 1HD2 LEU 34 1.072 -18.198 -18.198 280 1HN NH2 35 1HT LEU 34 -3.413 -19.329 -19.329 281 2HN NH2 35 2HT LEU 34 -4.488 -18.212 -18.212 282 1H ACE 2 1HA ACE 2 0.587 26.486 26.486 283 2H ACE 2 2HA ACE 2 -0.697 25.277 25.277 284 3H ACE 2 3HA ACE 2 0.555 25.270 25.270 285 H CYS 3 H CYS 3 -0.375 24.145 24.145 286 HA CYS 3 HA CYS 3 2.314 23.358 23.358 287 1HB CYS 3 2HB CYS 3 -0.372 22.752 22.752 288 2HB CYS 3 1HB CYS 3 1.206 22.420 22.420 289 H GLY 4 H GLY 4 -0.764 21.595 21.595 290 1HA GLY 4 2HA GLY 4 -0.432 19.752 19.752 291 2HA GLY 4 1HA GLY 4 0.763 19.169 19.169 292 H GLY 5 H GLY 5 -0.827 17.278 17.278 293 1HA GLY 5 2HA GLY 5 -3.374 17.421 17.421 294 2HA GLY 5 1HA GLY 5 -2.517 15.948 15.948 295 H MET 6 H MET 6 -2.724 18.500 18.500 296 HA MET 6 HA MET 6 -1.079 17.036 17.036 297 1HB MET 6 2HB MET 6 -1.140 19.547 19.547 298 2HB MET 6 1HB MET 6 -2.791 19.478 19.478 299 1HG MET 6 2HG MET 6 -0.721 17.941 17.941 300 2HG MET 6 1HG MET 6 -0.665 19.698 19.698 301 1HE MET 6 2HE MET 6 -2.248 21.105 21.105 302 2HE MET 6 1HE MET 6 -3.885 20.872 20.872 303 3HE MET 6 3HE MET 6 -2.513 20.865 20.865 304 H ARG 7 H ARG 7 -4.501 17.797 17.797 305 HA ARG 7 HA ARG 7 -5.248 16.244 16.244 306 1HB ARG 7 2HB ARG 7 -6.608 18.166 18.166 307 2HB ARG 7 1HB ARG 7 -7.618 16.895 16.895 308 1HG ARG 7 2HG ARG 7 -5.762 18.600 18.600 309 2HG ARG 7 1HG ARG 7 -7.447 19.025 19.025 310 1HD ARG 7 2HD ARG 7 -6.750 16.290 16.290 311 2HD ARG 7 1HD ARG 7 -6.819 17.653 17.653 312 HE ARG 7 HE ARG 7 -9.143 17.814 17.814 313 1HH1 ARG 7 1HH1 ARG 7 -7.722 15.292 15.292 314 2HH1 ARG 7 2HH1 ARG 7 -9.249 14.565 14.565 315 1HH2 ARG 7 1HH2 ARG 7 -11.098 16.827 16.827 316 2HH2 ARG 7 2HH2 ARG 7 -11.139 15.421 15.421 317 H ARG 8 H ARG 8 -5.295 16.047 16.047 318 HA ARG 8 HA ARG 8 -7.019 13.786 13.786 319 1HB ARG 8 2HB ARG 8 -6.056 15.514 15.514 320 2HB ARG 8 1HB ARG 8 -4.915 14.190 14.190 321 1HG ARG 8 2HG ARG 8 -6.569 13.449 13.449 322 2HG ARG 8 1HG ARG 8 -7.197 12.764 12.764 323 1HD ARG 8 2HD ARG 8 -8.664 14.663 14.663 324 2HD ARG 8 1HD ARG 8 -7.948 15.504 15.504 325 HE ARG 8 HE ARG 8 -9.045 12.956 12.956 326 1HH1 ARG 8 1HH1 ARG 8 -9.856 16.290 16.290 327 2HH1 ARG 8 2HH1 ARG 8 -11.285 16.262 16.262 328 1HH2 ARG 8 1HH2 ARG 8 -10.914 12.962 12.962 329 2HH2 ARG 8 2HH2 ARG 8 -11.880 14.394 14.394 330 H LYS 9 H LYS 9 -3.524 14.198 14.198 331 HA LYS 9 HA LYS 9 -2.979 11.375 11.375 332 1HB LYS 9 2HB LYS 9 -1.408 13.401 13.401 333 2HB LYS 9 1HB LYS 9 -1.037 13.316 13.316 334 1HG LYS 9 2HG LYS 9 0.545 11.828 11.828 335 2HG LYS 9 1HG LYS 9 -0.808 10.707 10.707 336 1HD LYS 9 2HD LYS 9 -1.318 11.595 11.595 337 2HD LYS 9 1HD LYS 9 0.430 11.831 11.831 338 1HE LYS 9 2HE LYS 9 0.813 9.511 9.511 339 2HE LYS 9 1HE LYS 9 -0.907 9.235 9.235 340 1HZ LYS 9 2HZ LYS 9 -1.205 9.963 9.963 341 2HZ LYS 9 1HZ LYS 9 0.475 9.776 9.776 342 3HZ LYS 9 3HZ LYS 9 -0.488 8.442 8.442 343 H ASN 10 H ASN 10 -3.021 13.717 13.717 344 HA ASN 10 HA ASN 10 -2.223 11.945 11.945 345 1HB ASN 10 2HB ASN 10 -3.791 14.511 14.511 346 2HB ASN 10 1HB ASN 10 -3.572 13.598 13.598 347 1HD2 ASN 10 2HD2 ASN 10 -0.713 16.038 16.038 348 2HD2 ASN 10 1HD2 ASN 10 -2.399 16.237 16.237 349 H ASP 11 H ASP 11 -5.426 12.797 12.797 350 HA ASP 11 HA ASP 11 -6.953 11.327 11.327 351 1HB ASP 11 2HB ASP 11 -7.853 13.033 13.033 352 2HB ASP 11 1HB ASP 11 -7.677 11.824 11.824 353 H THR 12 H THR 12 -5.694 10.467 10.467 354 HA THR 12 HA THR 12 -6.730 7.814 7.814 355 HB THR 12 HB THR 12 -4.305 8.794 8.794 356 HG1 THR 12 HG1 THR 12 -5.747 10.178 10.178 357 1HG2 THR 12 3HG2 THR 12 -6.386 6.668 6.668 358 2HG2 THR 12 2HG2 THR 12 -5.037 7.097 7.097 359 3HG2 THR 12 1HG2 THR 12 -4.730 6.367 6.367 360 H HIS 13 H HIS 13 -3.802 9.289 9.289 361 HA HIS 13 HA HIS 13 -2.204 7.001 7.001 362 1HB HIS 13 2HB HIS 13 -2.330 9.671 9.671 363 2HB HIS 13 1HB HIS 13 -1.312 8.408 8.408 364 HD1 HIS 13 HD1 HIS 13 -0.107 7.065 7.065 365 HD2 HIS 13 HD2 HIS 13 -0.617 11.199 11.199 366 HE1 HIS 13 HE1 HIS 13 1.531 8.053 8.053 367 H GLN 14 H GLN 14 -4.772 8.354 8.354 368 HA GLN 14 HA GLN 14 -4.353 6.594 6.594 369 1HB GLN 14 2HB GLN 14 -5.568 8.852 8.852 370 2HB GLN 14 1HB GLN 14 -6.943 7.987 7.987 371 1HG GLN 14 2HG GLN 14 -7.164 6.589 6.589 372 2HG GLN 14 1HG GLN 14 -5.558 7.008 7.008 373 1HE2 GLN 14 2HE2 GLN 14 -7.053 9.414 9.414 374 2HE2 GLN 14 1HE2 GLN 14 -6.029 8.066 8.066 375 H GLN 15 H GLN 15 -6.825 6.747 6.747 376 HA GLN 15 HA GLN 15 -8.147 4.353 4.353 377 1HB GLN 15 2HB GLN 15 -7.938 5.897 5.897 378 2HB GLN 15 1HB GLN 15 -8.876 4.407 4.407 379 1HG GLN 15 2HG GLN 15 -10.257 5.359 5.359 380 2HG GLN 15 1HG GLN 15 -9.256 6.809 6.809 381 1HE2 GLN 15 2HE2 GLN 15 -11.553 6.283 6.283 382 2HE2 GLN 15 1HE2 GLN 15 -10.849 4.923 4.923 383 H ASP 16 H ASP 16 -5.321 5.007 5.007 384 HA ASP 16 HA ASP 16 -5.108 2.497 2.497 385 1HB ASP 16 2HB ASP 16 -3.787 4.559 4.559 386 2HB ASP 16 1HB ASP 16 -2.808 4.271 4.271 387 H ILE 17 H ILE 17 -3.878 3.703 3.703 388 HA ILE 17 HA ILE 17 -2.332 1.467 1.467 389 HB ILE 17 HB ILE 17 -3.708 3.659 3.659 390 1HG1 ILE 17 2HG1 ILE 17 -1.600 4.133 4.133 391 2HG1 ILE 17 1HG1 ILE 17 -1.387 4.261 4.261 392 1HG2 ILE 17 1HG2 ILE 17 -2.637 1.106 1.106 393 2HG2 ILE 17 3HG2 ILE 17 -2.229 2.597 2.597 394 3HG2 ILE 17 2HG2 ILE 17 -3.918 2.152 2.152 395 1HD1 ILE 17 1HD1 ILE 17 -0.622 1.785 1.785 396 2HD1 ILE 17 3HD1 ILE 17 -0.453 2.065 2.065 397 3HD1 ILE 17 2HD1 ILE 17 0.492 3.017 3.017 398 H ASP 18 H ASP 18 -5.406 2.314 2.314 399 HA ASP 18 HA ASP 18 -5.984 -0.062 -0.062 400 1HB ASP 18 2HB ASP 18 -7.627 2.197 2.197 401 2HB ASP 18 1HB ASP 18 -8.500 0.701 0.701 402 H ASP 19 H ASP 19 -6.332 0.719 0.719 403 HA ASP 19 HA ASP 19 -7.937 -1.588 -1.588 404 1HB ASP 19 2HB ASP 19 -7.866 0.564 0.564 405 2HB ASP 19 1HB ASP 19 -6.268 0.067 0.067 406 H LEU 20 H LEU 20 -4.519 -0.720 -0.720 407 HA LEU 20 HA LEU 20 -3.586 -3.012 -3.012 408 1HB LEU 20 2HB LEU 20 -2.271 -1.070 -1.070 409 2HB LEU 20 1HB LEU 20 -1.395 -2.449 -2.449 410 HG LEU 20 HG LEU 20 -2.929 -0.624 -0.624 411 1HD1 LEU 20 3HD1 LEU 20 -0.369 -0.059 -0.059 412 2HD1 LEU 20 2HD1 LEU 20 -0.490 0.419 0.419 413 3HD1 LEU 20 1HD1 LEU 20 -1.636 1.055 1.055 414 1HD2 LEU 20 2HD2 LEU 20 -0.797 -2.698 -2.698 415 2HD2 LEU 20 1HD2 LEU 20 -2.118 -2.357 -2.357 416 3HD2 LEU 20 3HD2 LEU 20 -0.672 -1.347 -1.347 417 H LYS 21 H LYS 21 -3.982 -2.282 -2.282 418 HA LYS 21 HA LYS 21 -2.865 -4.655 -4.655 419 1HB LYS 21 2HB LYS 21 -4.964 -2.778 -2.778 420 2HB LYS 21 1HB LYS 21 -4.345 -4.154 -4.154 421 1HG LYS 21 2HG LYS 21 -1.996 -3.150 -3.150 422 2HG LYS 21 1HG LYS 21 -2.916 -1.662 -1.662 423 1HD LYS 21 2HD LYS 21 -2.485 -1.428 -1.428 424 2HD LYS 21 1HD LYS 21 -3.921 -2.443 -2.443 425 1HE LYS 21 2HE LYS 21 -2.404 -4.457 -4.457 426 2HE LYS 21 1HE LYS 21 -1.033 -3.353 -3.353 427 1HZ LYS 21 3HZ LYS 21 -3.257 -3.487 -3.487 428 2HZ LYS 21 2HZ LYS 21 -1.712 -4.155 -4.155 429 3HZ LYS 21 1HZ LYS 21 -1.902 -2.472 -2.472 430 H ARG 22 H ARG 22 -6.236 -3.824 -3.824 431 HA ARG 22 HA ARG 22 -7.383 -6.282 -6.282 432 1HB ARG 22 2HB ARG 22 -8.568 -4.078 -4.078 433 2HB ARG 22 1HB ARG 22 -8.422 -4.600 -4.600 434 1HG ARG 22 2HG ARG 22 -9.394 -6.874 -6.874 435 2HG ARG 22 1HG ARG 22 -10.106 -5.708 -5.708 436 1HD ARG 22 2HD ARG 22 -10.266 -5.249 -5.249 437 2HD ARG 22 1HD ARG 22 -11.407 -6.333 -6.333 438 HE ARG 22 HE ARG 22 -11.354 -3.453 -3.453 439 1HH1 ARG 22 1HH1 ARG 22 -12.295 -6.415 -6.415 440 2HH1 ARG 22 2HH1 ARG 22 -13.527 -5.645 -5.645 441 1HH2 ARG 22 1HH2 ARG 22 -12.971 -2.491 -2.491 442 2HH2 ARG 22 2HH2 ARG 22 -13.908 -3.442 -3.442 443 H GLN 23 H GLN 23 -6.120 -5.152 -5.152 444 HA GLN 23 HA GLN 23 -6.792 -7.525 -7.525 445 1HB GLN 23 2HB GLN 23 -5.130 -5.107 -5.107 446 2HB GLN 23 1HB GLN 23 -4.812 -6.538 -6.538 447 1HG GLN 23 2HG GLN 23 -7.590 -5.406 -5.406 448 2HG GLN 23 1HG GLN 23 -6.553 -4.944 -4.944 449 1HE2 GLN 23 2HE2 GLN 23 -7.069 -7.957 -7.957 450 2HE2 GLN 23 1HE2 GLN 23 -6.236 -6.480 -6.480 451 H ASN 24 H ASN 24 -3.707 -6.301 -6.301 452 HA ASN 24 HA ASN 24 -2.155 -8.554 -8.554 453 1HB ASN 24 2HB ASN 24 -1.781 -6.617 -6.617 454 2HB ASN 24 1HB ASN 24 -0.557 -7.727 -7.727 455 1HD2 ASN 24 2HD2 ASN 24 0.384 -4.851 -4.851 456 2HD2 ASN 24 1HD2 ASN 24 0.726 -5.707 -5.707 457 H ALA 25 H ALA 25 -4.250 -7.868 -7.868 458 HA ALA 25 HA ALA 25 -3.372 -9.950 -9.950 459 1HB ALA 25 3HB ALA 25 -5.975 -8.442 -8.442 460 2HB ALA 25 2HB ALA 25 -5.732 -9.715 -9.715 461 3HB ALA 25 1HB ALA 25 -4.716 -8.274 -8.274 462 H LEU 26 H LEU 26 -6.243 -9.780 -9.780 463 HA LEU 26 HA LEU 26 -6.881 -12.543 -12.543 464 1HB LEU 26 2HB LEU 26 -7.911 -10.246 -10.246 465 2HB LEU 26 1HB LEU 26 -8.076 -11.779 -11.779 466 HG LEU 26 HG LEU 26 -10.065 -11.328 -11.328 467 1HD1 LEU 26 1HD1 LEU 26 -8.915 -13.684 -13.684 468 2HD1 LEU 26 3HD1 LEU 26 -8.621 -13.509 -13.509 469 3HD1 LEU 26 2HD1 LEU 26 -10.272 -13.484 -13.484 470 1HD2 LEU 26 3HD2 LEU 26 -7.991 -10.745 -10.745 471 2HD2 LEU 26 2HD2 LEU 26 -9.638 -10.130 -10.130 472 3HD2 LEU 26 1HD2 LEU 26 -9.344 -11.705 -11.705 473 H LEU 27 H LEU 27 -4.848 -10.730 -10.730 474 HA LEU 27 HA LEU 27 -4.612 -12.581 -12.581 475 1HB LEU 27 2HB LEU 27 -2.928 -10.355 -10.355 476 2HB LEU 27 1HB LEU 27 -2.180 -11.496 -11.496 477 HG LEU 27 HG LEU 27 -4.850 -10.210 -10.210 478 1HD1 LEU 27 2HD1 LEU 27 -2.069 -9.143 -9.143 479 2HD1 LEU 27 1HD1 LEU 27 -3.264 -8.803 -8.803 480 3HD1 LEU 27 3HD1 LEU 27 -3.553 -8.284 -8.284 481 1HD2 LEU 27 3HD2 LEU 27 -3.706 -12.324 -12.324 482 2HD2 LEU 27 2HD2 LEU 27 -4.602 -11.124 -11.124 483 3HD2 LEU 27 1HD2 LEU 27 -2.842 -11.054 -11.054 484 H GLU 28 H GLU 28 -2.244 -12.042 -12.042 485 HA GLU 28 HA GLU 28 -0.720 -14.333 -14.333 486 1HB GLU 28 2HB GLU 28 0.119 -14.003 -14.003 487 2HB GLU 28 1HB GLU 28 0.069 -12.492 -12.492 488 1HG GLU 28 2HG GLU 28 -2.291 -12.203 -12.203 489 2HG GLU 28 1HG GLU 28 -1.762 -13.437 -13.437 490 H GLN 29 H GLN 29 -3.672 -13.870 -13.870 491 HA GLN 29 HA GLN 29 -3.660 -16.263 -16.263 492 1HB GLN 29 2HB GLN 29 -5.258 -14.267 -14.267 493 2HB GLN 29 1HB GLN 29 -6.160 -14.995 -14.995 494 1HG GLN 29 2HG GLN 29 -6.059 -17.171 -17.171 495 2HG GLN 29 1HG GLN 29 -5.680 -16.084 -16.084 496 1HE2 GLN 29 2HE2 GLN 29 -8.959 -14.751 -14.751 497 2HE2 GLN 29 1HE2 GLN 29 -7.349 -14.596 -14.596 498 H GLN 30 H GLN 30 -4.548 -15.553 -15.553 499 HA GLN 30 HA GLN 30 -5.580 -18.262 -18.262 500 1HB GLN 30 2HB GLN 30 -5.341 -15.893 -15.893 501 2HB GLN 30 1HB GLN 30 -6.032 -17.454 -17.454 502 1HG GLN 30 2HG GLN 30 -7.450 -16.991 -16.991 503 2HG GLN 30 1HG GLN 30 -7.143 -15.323 -15.323 504 1HE2 GLN 30 2HE2 GLN 30 -8.820 -15.915 -15.915 505 2HE2 GLN 30 1HE2 GLN 30 -7.309 -15.338 -15.338 506 H VAL 31 H VAL 31 -2.866 -16.203 -16.203 507 HA VAL 31 HA VAL 31 -1.674 -17.960 -17.960 508 HB VAL 31 HB VAL 31 -0.278 -15.960 -15.960 509 1HG1 VAL 31 1HG1 VAL 31 0.497 -17.582 -17.582 510 2HG1 VAL 31 3HG1 VAL 31 1.084 -15.920 -15.920 511 3HG1 VAL 31 2HG1 VAL 31 1.479 -17.048 -17.048 512 1HG2 VAL 31 2HG2 VAL 31 -2.328 -15.356 -15.356 513 2HG2 VAL 31 1HG2 VAL 31 -0.979 -14.266 -14.266 514 3HG2 VAL 31 3HG2 VAL 31 -0.974 -15.287 -15.287 515 H ARG 32 H ARG 32 -1.523 -17.725 -17.725 516 HA ARG 32 HA ARG 32 0.639 -19.600 -19.600 517 1HB ARG 32 2HB ARG 32 -0.206 -17.777 -17.777 518 2HB ARG 32 1HB ARG 32 -1.353 -19.022 -19.022 519 1HG ARG 32 2HG ARG 32 0.846 -20.529 -20.529 520 2HG ARG 32 1HG ARG 32 1.621 -18.966 -18.966 521 1HD ARG 32 2HD ARG 32 0.142 -18.539 -18.539 522 2HD ARG 32 1HD ARG 32 -0.657 -20.085 -20.085 523 HE ARG 32 HE ARG 32 1.114 -21.105 -21.105 524 1HH1 ARG 32 1HH1 ARG 32 2.112 -17.932 -17.932 525 2HH1 ARG 32 2HH1 ARG 32 3.650 -18.021 -18.021 526 1HH2 ARG 32 1HH2 ARG 32 3.130 -21.180 -21.180 527 2HH2 ARG 32 2HH2 ARG 32 4.225 -19.844 -19.844 528 H ALA 33 H ALA 33 -2.882 -19.744 -19.744 529 HA ALA 33 HA ALA 33 -3.041 -22.462 -22.462 530 1HB ALA 33 1HB ALA 33 -5.059 -20.732 -20.732 531 2HB ALA 33 3HB ALA 33 -5.405 -22.316 -22.316 532 3HB ALA 33 2HB ALA 33 -4.947 -20.974 -20.974 533 H LEU 34 H LEU 34 -3.382 -20.887 -20.887 534 HA LEU 34 HA LEU 34 -3.680 -23.342 -23.342 535 1HB LEU 34 2HB LEU 34 -3.291 -20.475 -20.475 536 2HB LEU 34 1HB LEU 34 -2.905 -21.685 -21.685 537 HG LEU 34 HG LEU 34 -5.220 -22.713 -22.713 538 1HD1 LEU 34 2HD1 LEU 34 -5.273 -20.894 -20.894 539 2HD1 LEU 34 1HD1 LEU 34 -5.916 -19.870 -19.870 540 3HD1 LEU 34 3HD1 LEU 34 -6.755 -21.355 -21.355 541 1HD2 LEU 34 3HD2 LEU 34 -4.671 -20.253 -20.253 542 2HD2 LEU 34 2HD2 LEU 34 -5.042 -21.890 -21.890 543 3HD2 LEU 34 1HD2 LEU 34 -6.318 -20.872 -20.872 544 1HN NH2 35 1HT LEU 34 -0.870 -21.155 -21.155 545 2HN NH2 35 2HT LEU 34 0.288 -22.286 -22.286 Start of MODEL 32 1 1H ACE 2 1HA ACE 2 8.648 21.747 21.747 2 2H ACE 2 2HA ACE 2 9.498 22.924 22.924 3 3H ACE 2 3HA ACE 2 8.442 21.726 21.726 4 H CYS 3 H CYS 3 6.139 21.875 21.875 5 HA CYS 3 HA CYS 3 5.167 24.550 24.550 6 1HB CYS 3 2HB CYS 3 3.845 21.855 21.855 7 2HB CYS 3 1HB CYS 3 2.896 23.340 23.340 8 H GLY 4 H GLY 4 4.570 22.017 22.017 9 1HA GLY 4 2HA GLY 4 5.026 23.608 23.608 10 2HA GLY 4 1HA GLY 4 3.313 23.732 23.732 11 H GLY 5 H GLY 5 5.471 20.953 20.953 12 1HA GLY 5 2HA GLY 5 5.596 19.067 19.067 13 2HA GLY 5 1HA GLY 5 4.026 19.526 19.526 14 H VAL 6 H VAL 6 2.853 20.025 20.025 15 HA VAL 6 HA VAL 6 1.791 17.460 17.460 16 HB VAL 6 HB VAL 6 0.582 19.551 19.551 17 1HG1 VAL 6 3HG1 VAL 6 2.693 20.716 20.716 18 2HG1 VAL 6 2HG1 VAL 6 2.428 19.855 19.855 19 3HG1 VAL 6 1HG1 VAL 6 1.218 20.993 20.993 20 1HG2 VAL 6 2HG2 VAL 6 0.055 17.403 17.403 21 2HG2 VAL 6 1HG2 VAL 6 -0.352 18.841 18.841 22 3HG2 VAL 6 3HG2 VAL 6 1.106 17.925 17.925 23 H GLN 7 H GLN 7 4.460 19.256 19.256 24 HA GLN 7 HA GLN 7 4.860 17.702 17.702 25 1HB GLN 7 2HB GLN 7 5.958 19.916 19.916 26 2HB GLN 7 1HB GLN 7 7.027 19.052 19.052 27 1HG GLN 7 2HG GLN 7 8.015 17.802 17.802 28 2HG GLN 7 1HG GLN 7 6.698 18.154 18.154 29 1HE2 GLN 7 2HE2 GLN 7 9.826 20.701 20.701 30 2HE2 GLN 7 1HE2 GLN 7 9.779 19.254 19.254 31 H ALA 8 H ALA 8 5.805 17.256 17.256 32 HA ALA 8 HA ALA 8 7.550 15.014 15.014 33 1HB ALA 8 2HB ALA 8 7.703 16.679 16.679 34 2HB ALA 8 1HB ALA 8 6.474 15.648 15.648 35 3HB ALA 8 3HB ALA 8 8.040 14.972 14.972 36 H GLU 9 H GLU 9 4.250 15.560 15.560 37 HA GLU 9 HA GLU 9 3.673 12.895 12.895 38 1HB GLU 9 2HB GLU 9 2.292 14.934 14.934 39 2HB GLU 9 1HB GLU 9 1.702 14.903 14.903 40 1HG GLU 9 2HG GLU 9 1.066 12.451 12.451 41 2HG GLU 9 1HG GLU 9 1.311 12.825 12.825 42 H GLU 10 H GLU 10 3.613 14.574 14.574 43 HA GLU 10 HA GLU 10 2.239 12.460 12.460 44 1HB GLU 10 2HB GLU 10 2.450 15.018 15.018 45 2HB GLU 10 1HB GLU 10 3.930 14.494 14.494 46 1HG GLU 10 2HG GLU 10 2.281 12.586 12.586 47 2HG GLU 10 1HG GLU 10 1.091 13.864 13.864 48 H GLN 11 H GLN 11 5.577 13.473 13.473 49 HA GLN 11 HA GLN 11 6.804 11.779 11.779 50 1HB GLN 11 2HB GLN 11 7.707 13.205 13.205 51 2HB GLN 11 1HB GLN 11 8.747 11.941 11.941 52 1HG GLN 11 2HG GLN 11 9.061 13.071 13.071 53 2HG GLN 11 1HG GLN 11 7.602 14.040 14.040 54 1HE2 GLN 11 2HE2 GLN 11 10.864 15.893 15.893 55 2HE2 GLN 11 1HE2 GLN 11 10.580 14.807 14.807 56 H LYS 12 H LYS 12 5.648 11.239 11.239 57 HA LYS 12 HA LYS 12 6.879 8.625 8.625 58 1HB LYS 12 2HB LYS 12 6.366 10.170 10.170 59 2HB LYS 12 1HB LYS 12 4.669 9.740 9.740 60 1HG LYS 12 2HG LYS 12 5.004 7.525 7.525 61 2HG LYS 12 1HG LYS 12 6.711 7.550 7.550 62 1HD LYS 12 2HD LYS 12 5.636 9.223 9.223 63 2HD LYS 12 1HD LYS 12 6.167 7.558 7.558 64 1HE LYS 12 2HE LYS 12 7.874 9.745 9.745 65 2HE LYS 12 1HE LYS 12 7.977 9.215 9.215 66 1HZ LYS 12 1HZ LYS 12 8.283 6.900 6.900 67 2HZ LYS 12 3HZ LYS 12 8.658 7.727 7.727 68 3HZ LYS 12 2HZ LYS 12 9.598 7.976 7.976 69 H LEU 13 H LEU 13 3.703 9.965 9.965 70 HA LEU 13 HA LEU 13 2.228 7.560 7.560 71 1HB LEU 13 2HB LEU 13 1.858 10.195 10.195 72 2HB LEU 13 1HB LEU 13 0.765 8.849 8.849 73 HG LEU 13 HG LEU 13 1.361 9.499 9.499 74 1HD1 LEU 13 1HD1 LEU 13 0.856 11.665 11.665 75 2HD1 LEU 13 3HD1 LEU 13 -0.771 11.010 11.010 76 3HD1 LEU 13 2HD1 LEU 13 -0.125 11.334 11.334 77 1HD2 LEU 13 1HD2 LEU 13 -1.075 8.592 8.592 78 2HD2 LEU 13 3HD2 LEU 13 -0.059 7.594 7.594 79 3HD2 LEU 13 2HD2 LEU 13 -1.063 8.862 8.862 80 H ILE 14 H ILE 14 4.254 9.053 9.053 81 HA ILE 14 HA ILE 14 3.475 7.282 7.282 82 HB ILE 14 HB ILE 14 5.977 8.974 8.974 83 1HG1 ILE 14 2HG1 ILE 14 3.626 9.773 9.773 84 2HG1 ILE 14 1HG1 ILE 14 3.490 9.978 9.978 85 1HG2 ILE 14 3HG2 ILE 14 4.620 7.551 7.551 86 2HG2 ILE 14 2HG2 ILE 14 5.746 8.884 8.884 87 3HG2 ILE 14 1HG2 ILE 14 6.296 7.408 7.408 88 1HD1 ILE 14 1HD1 ILE 14 5.911 11.036 11.036 89 2HD1 ILE 14 3HD1 ILE 14 5.343 11.320 11.320 90 3HD1 ILE 14 2HD1 ILE 14 4.463 12.003 12.003 91 H SER 15 H SER 15 6.454 7.590 7.590 92 HA SER 15 HA SER 15 7.697 5.254 5.254 93 1HB SER 15 2HB SER 15 9.188 5.450 5.450 94 2HB SER 15 1HB SER 15 8.811 7.079 7.079 95 HG SER 15 HG SER 15 7.912 5.691 5.691 96 H GLU 16 H GLU 16 5.354 5.783 5.783 97 HA GLU 16 HA GLU 16 5.573 3.174 3.174 98 1HB GLU 16 2HB GLU 16 4.603 5.203 5.203 99 2HB GLU 16 1HB GLU 16 3.182 5.022 5.022 100 1HG GLU 16 2HG GLU 16 2.983 2.648 2.648 101 2HG GLU 16 1HG GLU 16 4.251 3.023 3.023 102 H GLU 17 H GLU 17 3.525 4.656 4.656 103 HA GLU 17 HA GLU 17 1.787 2.408 2.408 104 1HB GLU 17 2HB GLU 17 1.242 4.760 4.760 105 2HB GLU 17 1HB GLU 17 2.395 4.565 4.565 106 1HG GLU 17 2HG GLU 17 1.094 2.499 2.499 107 2HG GLU 17 1HG GLU 17 -0.136 2.975 2.975 108 H ASP 18 H ASP 18 4.755 3.510 3.510 109 HA ASP 18 HA ASP 18 4.807 1.672 1.672 110 1HB ASP 18 2HB ASP 18 6.317 3.693 3.693 111 2HB ASP 18 1HB ASP 18 7.249 2.703 2.703 112 H LEU 19 H LEU 19 5.654 1.364 1.364 113 HA LEU 19 HA LEU 19 7.085 -1.112 -1.112 114 1HB LEU 19 2HB LEU 19 6.058 0.530 0.530 115 2HB LEU 19 1HB LEU 19 6.427 -1.168 -1.168 116 HG LEU 19 HG LEU 19 8.419 0.488 0.488 117 1HD1 LEU 19 2HD1 LEU 19 7.731 0.707 0.707 118 2HD1 LEU 19 1HD1 LEU 19 9.419 0.841 0.841 119 3HD1 LEU 19 3HD1 LEU 19 8.220 1.972 1.972 120 1HD2 LEU 19 1HD2 LEU 19 8.496 -2.063 -2.063 121 2HD2 LEU 19 3HD2 LEU 19 9.948 -1.115 -1.115 122 3HD2 LEU 19 2HD2 LEU 19 8.887 -1.579 -1.579 123 H LEU 20 H LEU 20 3.761 -0.178 -0.178 124 HA LEU 20 HA LEU 20 2.831 -2.770 -2.770 125 1HB LEU 20 2HB LEU 20 1.563 -0.181 -0.181 126 2HB LEU 20 1HB LEU 20 0.576 -1.639 -1.639 127 HG LEU 20 HG LEU 20 2.211 -0.977 -0.977 128 1HD1 LEU 20 3HD1 LEU 20 0.440 0.798 0.798 129 2HD1 LEU 20 2HD1 LEU 20 -0.742 -0.431 -0.431 130 3HD1 LEU 20 1HD1 LEU 20 0.393 0.181 0.181 131 1HD2 LEU 20 1HD2 LEU 20 0.122 -2.965 -2.965 132 2HD2 LEU 20 3HD2 LEU 20 1.551 -3.186 -3.186 133 3HD2 LEU 20 2HD2 LEU 20 0.121 -2.395 -2.395 134 H ARG 21 H ARG 21 2.741 -0.930 -0.930 135 HA ARG 21 HA ARG 21 1.379 -2.839 -2.839 136 1HB ARG 21 2HB ARG 21 2.438 -1.696 -1.696 137 2HB ARG 21 1HB ARG 21 1.684 -0.576 -0.576 138 1HG ARG 21 2HG ARG 21 3.811 -0.012 -0.012 139 2HG ARG 21 1HG ARG 21 4.623 -1.292 -1.292 140 1HD ARG 21 2HD ARG 21 3.531 0.022 0.022 141 2HD ARG 21 1HD ARG 21 3.663 1.368 1.368 142 HE ARG 21 HE ARG 21 6.130 0.133 0.133 143 1HH1 ARG 21 1HH1 ARG 21 4.105 1.571 1.571 144 2HH1 ARG 21 2HH1 ARG 21 5.445 2.055 2.055 145 1HH2 ARG 21 1HH2 ARG 21 7.850 0.783 0.783 146 2HH2 ARG 21 2HH2 ARG 21 7.548 1.614 1.614 147 H LYS 22 H LYS 22 4.734 -2.594 -2.594 148 HA LYS 22 HA LYS 22 5.774 -4.477 -4.477 149 1HB LYS 22 2HB LYS 22 7.081 -2.760 -2.760 150 2HB LYS 22 1HB LYS 22 6.960 -3.937 -3.937 151 1HG LYS 22 2HG LYS 22 9.017 -4.444 -4.444 152 2HG LYS 22 1HG LYS 22 7.886 -5.649 -5.649 153 1HD LYS 22 2HD LYS 22 7.578 -4.423 -4.423 154 2HD LYS 22 1HD LYS 22 8.476 -3.041 -3.041 155 1HE LYS 22 2HE LYS 22 9.748 -5.768 -5.768 156 2HE LYS 22 1HE LYS 22 9.735 -4.651 -4.651 157 1HZ LYS 22 3HZ LYS 22 10.751 -3.952 -3.952 158 2HZ LYS 22 2HZ LYS 22 11.739 -4.495 -4.495 159 3HZ LYS 22 1HZ LYS 22 10.889 -3.031 -3.031 160 H ARG 23 H ARG 23 4.504 -4.695 -4.695 161 HA ARG 23 HA ARG 23 5.175 -7.418 -7.418 162 1HB ARG 23 2HB ARG 23 4.448 -5.688 -5.688 163 2HB ARG 23 1HB ARG 23 2.795 -6.007 -6.007 164 1HG ARG 23 2HG ARG 23 3.256 -7.448 -7.448 165 2HG ARG 23 1HG ARG 23 3.205 -8.453 -8.453 166 1HD ARG 23 2HD ARG 23 5.565 -8.640 -8.640 167 2HD ARG 23 1HD ARG 23 5.795 -7.300 -7.300 168 HE ARG 23 HE ARG 23 4.347 -9.462 -9.462 169 1HH1 ARG 23 1HH1 ARG 23 7.550 -8.377 -8.377 170 2HH1 ARG 23 2HH1 ARG 23 8.339 -9.325 -9.325 171 1HH2 ARG 23 1HH2 ARG 23 5.416 -10.682 -10.682 172 2HH2 ARG 23 2HH2 ARG 23 7.143 -10.620 -10.620 173 H ARG 24 H ARG 24 2.468 -5.811 -5.811 174 HA ARG 24 HA ARG 24 0.733 -8.067 -8.067 175 1HB ARG 24 2HB ARG 24 0.123 -5.606 -5.606 176 2HB ARG 24 1HB ARG 24 0.777 -5.812 -5.812 177 1HG ARG 24 2HG ARG 24 -0.885 -7.314 -7.314 178 2HG ARG 24 1HG ARG 24 -1.203 -7.815 -7.815 179 1HD ARG 24 2HD ARG 24 -3.061 -6.455 -6.455 180 2HD ARG 24 1HD ARG 24 -2.126 -5.515 -5.515 181 HE ARG 24 HE ARG 24 -1.083 -4.805 -4.805 182 1HH1 ARG 24 1HH1 ARG 24 -4.299 -4.842 -4.842 183 2HH1 ARG 24 2HH1 ARG 24 -4.845 -3.502 -3.502 184 1HH2 ARG 24 1HH2 ARG 24 -1.838 -3.061 -3.061 185 2HH2 ARG 24 2HH2 ARG 24 -3.465 -2.500 -2.500 186 H GLU 25 H GLU 25 3.244 -6.783 -6.783 187 HA GLU 25 HA GLU 25 2.758 -8.467 -8.467 188 1HB GLU 25 2HB GLU 25 5.133 -6.907 -6.907 189 2HB GLU 25 1HB GLU 25 5.304 -8.024 -8.024 190 1HG GLU 25 2HG GLU 25 3.209 -5.838 -5.838 191 2HG GLU 25 1HG GLU 25 4.747 -5.681 -5.681 192 H GLN 26 H GLN 26 4.846 -8.803 -8.803 193 HA GLN 26 HA GLN 26 6.026 -11.273 -11.273 194 1HB GLN 26 2HB GLN 26 6.654 -9.543 -9.543 195 2HB GLN 26 1HB GLN 26 5.653 -10.622 -10.622 196 1HG GLN 26 2HG GLN 26 7.656 -11.730 -11.730 197 2HG GLN 26 1HG GLN 26 7.115 -12.473 -12.473 198 1HE2 GLN 26 2HE2 GLN 26 10.043 -11.366 -11.366 199 2HE2 GLN 26 1HE2 GLN 26 8.948 -12.631 -12.631 200 H LEU 27 H LEU 27 3.311 -10.467 -10.467 201 HA LEU 27 HA LEU 27 2.662 -13.123 -13.123 202 1HB LEU 27 2HB LEU 27 0.921 -10.650 -10.650 203 2HB LEU 27 1HB LEU 27 0.427 -12.174 -12.174 204 HG LEU 27 HG LEU 27 2.996 -10.856 -10.856 205 1HD1 LEU 27 1HD1 LEU 27 0.177 -10.119 -10.119 206 2HD1 LEU 27 3HD1 LEU 27 1.505 -9.919 -9.919 207 3HD1 LEU 27 2HD1 LEU 27 1.526 -9.055 -9.055 208 1HD2 LEU 27 2HD2 LEU 27 1.131 -12.974 -12.974 209 2HD2 LEU 27 1HD2 LEU 27 2.892 -12.903 -12.903 210 3HD2 LEU 27 3HD2 LEU 27 1.919 -11.984 -11.984 211 H LYS 28 H LYS 28 1.679 -11.066 -11.066 212 HA LYS 28 HA LYS 28 -0.326 -12.842 -12.842 213 1HB LYS 28 2HB LYS 28 -0.037 -10.331 -10.331 214 2HB LYS 28 1HB LYS 28 1.185 -10.844 -10.844 215 1HG LYS 28 2HG LYS 28 -0.355 -11.836 -11.836 216 2HG LYS 28 1HG LYS 28 -1.436 -12.264 -12.264 217 1HD LYS 28 2HD LYS 28 -0.999 -9.396 -9.396 218 2HD LYS 28 1HD LYS 28 -2.248 -10.409 -10.409 219 1HE LYS 28 2HE LYS 28 -2.016 -10.098 -10.098 220 2HE LYS 28 1HE LYS 28 -2.940 -8.957 -8.957 221 1HZ LYS 28 3HZ LYS 28 -3.386 -11.850 -11.850 222 2HZ LYS 28 2HZ LYS 28 -4.111 -11.012 -11.012 223 3HZ LYS 28 1HZ LYS 28 -4.446 -10.565 -10.565 224 H HIS 29 H HIS 29 3.122 -12.420 -12.420 225 HA HIS 29 HA HIS 29 3.411 -13.993 -13.993 226 1HB HIS 29 2HB HIS 29 5.255 -13.229 -13.229 227 2HB HIS 29 1HB HIS 29 5.776 -14.407 -14.407 228 HD1 HIS 29 HD1 HIS 29 4.500 -13.220 -13.220 229 HD2 HIS 29 HD2 HIS 29 6.524 -10.923 -10.923 230 HE1 HIS 29 HE1 HIS 29 5.249 -11.112 -11.112 231 H LYS 30 H LYS 30 3.085 -14.845 -14.845 232 HA LYS 30 HA LYS 30 3.838 -17.610 -17.610 233 1HB LYS 30 2HB LYS 30 2.787 -15.972 -15.972 234 2HB LYS 30 1HB LYS 30 2.648 -17.730 -17.730 235 1HG LYS 30 2HG LYS 30 5.037 -17.996 -17.996 236 2HG LYS 30 1HG LYS 30 5.237 -16.268 -16.268 237 1HD LYS 30 2HD LYS 30 4.616 -15.722 -15.722 238 2HD LYS 30 1HD LYS 30 4.112 -17.380 -17.380 239 1HE LYS 30 2HE LYS 30 6.926 -16.896 -16.896 240 2HE LYS 30 1HE LYS 30 6.501 -16.527 -16.527 241 1HZ LYS 30 2HZ LYS 30 5.895 -19.119 -19.119 242 2HZ LYS 30 1HZ LYS 30 7.303 -18.838 -18.838 243 3HZ LYS 30 3HZ LYS 30 5.783 -18.741 -18.741 244 H LEU 31 H LEU 31 0.886 -15.723 -15.723 245 HA LEU 31 HA LEU 31 -0.937 -17.899 -17.899 246 1HB LEU 31 2HB LEU 31 -1.263 -15.247 -15.247 247 2HB LEU 31 1HB LEU 31 -1.728 -15.469 -15.469 248 HG LEU 31 HG LEU 31 -3.150 -17.471 -17.471 249 1HD1 LEU 31 1HD1 LEU 31 -2.213 -17.176 -17.176 250 2HD1 LEU 31 3HD1 LEU 31 -2.962 -15.580 -15.580 251 3HD1 LEU 31 2HD1 LEU 31 -3.970 -17.024 -17.024 252 1HD2 LEU 31 3HD2 LEU 31 -3.831 -15.161 -15.161 253 2HD2 LEU 31 2HD2 LEU 31 -5.028 -16.073 -16.073 254 3HD2 LEU 31 1HD2 LEU 31 -4.189 -14.715 -14.715 255 H GLU 32 H GLU 32 0.258 -16.032 -16.032 256 HA GLU 32 HA GLU 32 -1.138 -17.456 -17.456 257 1HB GLU 32 2HB GLU 32 0.659 -16.609 -16.609 258 2HB GLU 32 1HB GLU 32 -0.122 -15.358 -15.358 259 1HG GLU 32 2HG GLU 32 1.750 -14.993 -14.993 260 2HG GLU 32 1HG GLU 32 2.304 -16.659 -16.659 261 H GLN 33 H GLN 33 1.796 -18.189 -18.189 262 HA GLN 33 HA GLN 33 2.340 -20.481 -20.481 263 1HB GLN 33 2HB GLN 33 3.955 -18.925 -18.925 264 2HB GLN 33 1HB GLN 33 4.367 -20.621 -20.621 265 1HG GLN 33 2HG GLN 33 4.605 -20.230 -20.230 266 2HG GLN 33 1HG GLN 33 4.073 -18.559 -18.559 267 1HE2 GLN 33 2HE2 GLN 33 7.459 -17.646 -17.646 268 2HE2 GLN 33 1HE2 GLN 33 6.001 -17.436 -17.436 269 H LEU 34 H LEU 34 0.036 -20.463 -20.463 270 HA LEU 34 HA LEU 34 -1.070 -21.861 -21.861 271 1HB LEU 34 2HB LEU 34 1.294 -23.581 -23.581 272 2HB LEU 34 1HB LEU 34 0.060 -24.137 -24.137 273 HG LEU 34 HG LEU 34 -1.625 -23.400 -23.400 274 1HD1 LEU 34 3HD1 LEU 34 0.984 -23.618 -23.618 275 2HD1 LEU 34 2HD1 LEU 34 -0.602 -23.702 -23.702 276 3HD1 LEU 34 1HD1 LEU 34 -0.102 -22.231 -22.231 277 1HD2 LEU 34 1HD2 LEU 34 -0.671 -25.791 -25.791 278 2HD2 LEU 34 3HD2 LEU 34 -1.758 -25.617 -25.617 279 3HD2 LEU 34 2HD2 LEU 34 -0.019 -25.756 -25.756 280 1HN NH2 35 1HT LEU 34 2.193 -22.875 -22.875 281 2HN NH2 35 2HT LEU 34 2.055 -22.197 -22.197 282 1H ACE 2 1HA ACE 2 -2.630 25.934 25.934 283 2H ACE 2 2HA ACE 2 -1.728 26.405 26.405 284 3H ACE 2 3HA ACE 2 -1.099 26.795 26.795 285 H CYS 3 H CYS 3 0.835 25.674 25.674 286 HA CYS 3 HA CYS 3 2.296 23.904 23.904 287 1HB CYS 3 2HB CYS 3 0.869 23.421 23.421 288 2HB CYS 3 1HB CYS 3 0.160 22.136 22.136 289 H GLY 4 H GLY 4 -0.874 22.350 22.350 290 1HA GLY 4 2HA GLY 4 -0.899 21.971 21.971 291 2HA GLY 4 1HA GLY 4 0.214 20.721 20.721 292 H GLY 5 H GLY 5 -0.649 18.822 18.822 293 1HA GLY 5 2HA GLY 5 -3.450 18.345 18.345 294 2HA GLY 5 1HA GLY 5 -2.228 17.189 17.189 295 H MET 6 H MET 6 -1.126 18.538 18.538 296 HA MET 6 HA MET 6 -1.382 18.626 18.626 297 1HB MET 6 2HB MET 6 -2.142 20.867 20.867 298 2HB MET 6 1HB MET 6 -3.786 20.279 20.279 299 1HG MET 6 2HG MET 6 -3.829 19.599 19.599 300 2HG MET 6 1HG MET 6 -2.197 20.240 20.240 301 1HE MET 6 2HE MET 6 -1.946 21.970 21.970 302 2HE MET 6 1HE MET 6 -2.955 23.395 23.395 303 3HE MET 6 3HE MET 6 -3.477 21.824 21.824 304 H ARG 7 H ARG 7 -4.901 18.763 18.763 305 HA ARG 7 HA ARG 7 -5.118 16.337 16.337 306 1HB ARG 7 2HB ARG 7 -6.487 18.648 18.648 307 2HB ARG 7 1HB ARG 7 -7.550 17.777 17.777 308 1HG ARG 7 2HG ARG 7 -6.544 16.628 16.628 309 2HG ARG 7 1HG ARG 7 -8.102 17.432 17.432 310 1HD ARG 7 2HD ARG 7 -8.913 15.395 15.395 311 2HD ARG 7 1HD ARG 7 -8.111 15.624 15.624 312 HE ARG 7 HE ARG 7 -6.557 14.023 14.023 313 1HH1 ARG 7 1HH1 ARG 7 -8.277 15.160 15.160 314 2HH1 ARG 7 2HH1 ARG 7 -7.570 13.976 13.976 315 1HH2 ARG 7 1HH2 ARG 7 -5.658 12.497 12.497 316 2HH2 ARG 7 2HH2 ARG 7 -6.100 12.480 12.480 317 H ARG 8 H ARG 8 -5.855 17.583 17.583 318 HA ARG 8 HA ARG 8 -7.493 15.463 15.463 319 1HB ARG 8 2HB ARG 8 -5.859 17.592 17.592 320 2HB ARG 8 1HB ARG 8 -6.390 16.232 16.232 321 1HG ARG 8 2HG ARG 8 -8.415 17.501 17.501 322 2HG ARG 8 1HG ARG 8 -7.927 18.396 18.396 323 1HD ARG 8 2HD ARG 8 -8.552 16.570 16.570 324 2HD ARG 8 1HD ARG 8 -8.805 15.501 15.501 325 HE ARG 8 HE ARG 8 -10.906 16.447 16.447 326 1HH1 ARG 8 1HH1 ARG 8 -8.971 18.493 18.493 327 2HH1 ARG 8 2HH1 ARG 8 -10.292 19.536 19.536 328 1HH2 ARG 8 1HH2 ARG 8 -12.602 17.831 17.831 329 2HH2 ARG 8 2HH2 ARG 8 -12.332 19.166 19.166 330 H LYS 9 H LYS 9 -3.994 15.959 15.959 331 HA LYS 9 HA LYS 9 -3.453 13.499 13.499 332 1HB LYS 9 2HB LYS 9 -1.854 15.709 15.709 333 2HB LYS 9 1HB LYS 9 -1.070 14.130 14.130 334 1HG LYS 9 2HG LYS 9 -1.362 13.915 13.915 335 2HG LYS 9 1HG LYS 9 -2.414 15.330 15.330 336 1HD LYS 9 2HD LYS 9 -0.305 16.528 16.528 337 2HD LYS 9 1HD LYS 9 0.561 15.191 15.191 338 1HE LYS 9 2HE LYS 9 -1.475 16.597 16.597 339 2HE LYS 9 1HE LYS 9 0.017 17.471 17.471 340 1HZ LYS 9 2HZ LYS 9 0.050 14.680 14.680 341 2HZ LYS 9 1HZ LYS 9 -0.032 15.989 15.989 342 3HZ LYS 9 3HZ LYS 9 1.299 15.830 15.830 343 H ASN 10 H ASN 10 -3.272 14.631 14.631 344 HA ASN 10 HA ASN 10 -2.200 12.270 12.270 345 1HB ASN 10 2HB ASN 10 -3.710 14.618 14.618 346 2HB ASN 10 1HB ASN 10 -3.557 13.188 13.188 347 1HD2 ASN 10 2HD2 ASN 10 -0.572 15.502 15.502 348 2HD2 ASN 10 1HD2 ASN 10 -2.243 15.795 15.795 349 H ASP 11 H ASP 11 -5.465 13.237 13.237 350 HA ASP 11 HA ASP 11 -6.804 11.126 11.126 351 1HB ASP 11 2HB ASP 11 -7.858 13.280 13.280 352 2HB ASP 11 1HB ASP 11 -7.815 12.555 12.555 353 H THR 12 H THR 12 -5.547 11.540 11.540 354 HA THR 12 HA THR 12 -6.603 9.112 9.112 355 HB THR 12 HB THR 12 -4.076 10.428 10.428 356 HG1 THR 12 HG1 THR 12 -5.426 11.834 11.834 357 1HG2 THR 12 2HG2 THR 12 -6.372 8.955 8.955 358 2HG2 THR 12 1HG2 THR 12 -5.032 9.706 9.706 359 3HG2 THR 12 3HG2 THR 12 -4.728 8.354 8.354 360 H HIS 13 H HIS 13 -3.662 9.966 9.966 361 HA HIS 13 HA HIS 13 -2.241 7.550 7.550 362 1HB HIS 13 2HB HIS 13 -2.028 9.695 9.695 363 2HB HIS 13 1HB HIS 13 -1.015 8.252 8.252 364 HD1 HIS 13 HD1 HIS 13 0.170 7.766 7.766 365 HD2 HIS 13 HD2 HIS 13 -0.849 11.688 11.688 366 HE1 HIS 13 HE1 HIS 13 1.525 9.262 9.262 367 H GLN 14 H GLN 14 -4.453 8.612 8.612 368 HA GLN 14 HA GLN 14 -4.154 6.385 6.385 369 1HB GLN 14 2HB GLN 14 -6.412 8.344 8.344 370 2HB GLN 14 1HB GLN 14 -6.487 7.058 7.058 371 1HG GLN 14 2HG GLN 14 -4.117 7.993 7.993 372 2HG GLN 14 1HG GLN 14 -4.693 9.460 9.460 373 1HE2 GLN 14 2HE2 GLN 14 -5.791 9.108 9.108 374 2HE2 GLN 14 1HE2 GLN 14 -4.312 8.672 8.672 375 H GLN 15 H GLN 15 -6.313 7.025 7.025 376 HA GLN 15 HA GLN 15 -7.946 4.738 4.738 377 1HB GLN 15 2HB GLN 15 -8.061 6.861 6.861 378 2HB GLN 15 1HB GLN 15 -7.275 5.740 5.740 379 1HG GLN 15 2HG GLN 15 -9.636 4.754 4.754 380 2HG GLN 15 1HG GLN 15 -9.928 5.844 5.844 381 1HE2 GLN 15 2HE2 GLN 15 -8.991 3.464 3.464 382 2HE2 GLN 15 1HE2 GLN 15 -9.310 5.103 5.103 383 H ASP 16 H ASP 16 -5.123 5.292 5.292 384 HA ASP 16 HA ASP 16 -4.959 2.674 2.674 385 1HB ASP 16 2HB ASP 16 -3.682 4.888 4.888 386 2HB ASP 16 1HB ASP 16 -2.467 4.269 4.269 387 H ILE 17 H ILE 17 -3.498 4.174 4.174 388 HA ILE 17 HA ILE 17 -1.864 2.005 2.005 389 HB ILE 17 HB ILE 17 -3.052 4.368 4.368 390 1HG1 ILE 17 2HG1 ILE 17 -0.190 3.460 3.460 391 2HG1 ILE 17 1HG1 ILE 17 -1.043 4.543 4.543 392 1HG2 ILE 17 1HG2 ILE 17 -1.821 1.930 1.930 393 2HG2 ILE 17 3HG2 ILE 17 -1.405 3.509 3.509 394 3HG2 ILE 17 2HG2 ILE 17 -3.089 2.984 2.984 395 1HD1 ILE 17 2HD1 ILE 17 -1.424 6.128 6.128 396 2HD1 ILE 17 1HD1 ILE 17 -0.554 5.050 5.050 397 3HD1 ILE 17 3HD1 ILE 17 0.297 5.831 5.831 398 H ASP 18 H ASP 18 -4.728 3.055 3.055 399 HA ASP 18 HA ASP 18 -5.203 0.817 0.817 400 1HB ASP 18 2HB ASP 18 -6.884 3.039 3.039 401 2HB ASP 18 1HB ASP 18 -7.778 1.598 1.598 402 H ASP 19 H ASP 19 -5.941 1.272 1.272 403 HA ASP 19 HA ASP 19 -7.675 -1.006 -1.006 404 1HB ASP 19 2HB ASP 19 -7.654 0.930 0.930 405 2HB ASP 19 1HB ASP 19 -6.093 0.359 0.359 406 H LEU 20 H LEU 20 -4.235 -0.381 -0.381 407 HA LEU 20 HA LEU 20 -3.569 -2.884 -2.884 408 1HB LEU 20 2HB LEU 20 -1.975 -0.811 -0.811 409 2HB LEU 20 1HB LEU 20 -1.243 -2.320 -2.320 410 HG LEU 20 HG LEU 20 -2.806 -0.542 -0.542 411 1HD1 LEU 20 2HD1 LEU 20 -0.627 0.414 0.414 412 2HD1 LEU 20 1HD1 LEU 20 0.172 -0.499 -0.499 413 3HD1 LEU 20 3HD1 LEU 20 -0.972 0.777 0.777 414 1HD2 LEU 20 2HD2 LEU 20 -2.041 -3.069 -3.069 415 2HD2 LEU 20 1HD2 LEU 20 -1.951 -1.896 -1.896 416 3HD2 LEU 20 3HD2 LEU 20 -0.503 -2.300 -2.300 417 H LYS 21 H LYS 21 -3.679 -1.724 -1.724 418 HA LYS 21 HA LYS 21 -2.574 -4.014 -4.014 419 1HB LYS 21 2HB LYS 21 -4.449 -1.866 -1.866 420 2HB LYS 21 1HB LYS 21 -3.926 -3.194 -3.194 421 1HG LYS 21 2HG LYS 21 -1.796 -1.771 -1.771 422 2HG LYS 21 1HG LYS 21 -2.553 -0.884 -0.884 423 1HD LYS 21 2HD LYS 21 -2.185 -3.170 -3.170 424 2HD LYS 21 1HD LYS 21 -0.919 -3.390 -3.390 425 1HE LYS 21 2HE LYS 21 0.343 -1.638 -1.638 426 2HE LYS 21 1HE LYS 21 -1.068 -0.736 -0.736 427 1HZ LYS 21 3HZ LYS 21 -1.330 -2.376 -2.376 428 2HZ LYS 21 2HZ LYS 21 0.099 -3.144 -3.144 429 3HZ LYS 21 1HZ LYS 21 0.152 -1.556 -1.556 430 H ARG 22 H ARG 22 -5.925 -3.115 -3.115 431 HA ARG 22 HA ARG 22 -7.179 -5.338 -5.338 432 1HB ARG 22 2HB ARG 22 -7.954 -3.426 -3.426 433 2HB ARG 22 1HB ARG 22 -8.965 -4.825 -4.825 434 1HG ARG 22 2HG ARG 22 -8.040 -3.032 -3.032 435 2HG ARG 22 1HG ARG 22 -9.451 -2.598 -2.598 436 1HD ARG 22 2HD ARG 22 -9.244 -5.367 -5.367 437 2HD ARG 22 1HD ARG 22 -9.746 -4.047 -4.047 438 HE ARG 22 HE ARG 22 -11.329 -3.801 -3.801 439 1HH1 ARG 22 1HH1 ARG 22 -10.678 -6.331 -6.331 440 2HH1 ARG 22 2HH1 ARG 22 -12.252 -7.032 -7.032 441 1HH2 ARG 22 1HH2 ARG 22 -13.371 -4.748 -4.748 442 2HH2 ARG 22 2HH2 ARG 22 -13.764 -6.144 -6.144 443 H GLN 23 H GLN 23 -5.616 -4.895 -4.895 444 HA GLN 23 HA GLN 23 -6.583 -7.381 -7.381 445 1HB GLN 23 2HB GLN 23 -4.724 -5.220 -5.220 446 2HB GLN 23 1HB GLN 23 -4.529 -6.812 -6.812 447 1HG GLN 23 2HG GLN 23 -7.273 -5.605 -5.605 448 2HG GLN 23 1HG GLN 23 -6.190 -5.087 -5.087 449 1HE2 GLN 23 2HE2 GLN 23 -6.069 -8.469 -8.469 450 2HE2 GLN 23 1HE2 GLN 23 -4.986 -7.230 -7.230 451 H ASN 24 H ASN 24 -3.405 -6.200 -6.200 452 HA ASN 24 HA ASN 24 -2.070 -8.682 -8.682 453 1HB ASN 24 2HB ASN 24 -1.520 -6.210 -6.210 454 2HB ASN 24 1HB ASN 24 -0.474 -7.628 -7.628 455 1HD2 ASN 24 2HD2 ASN 24 0.921 -5.444 -5.444 456 2HD2 ASN 24 1HD2 ASN 24 0.729 -5.362 -5.362 457 H ALA 25 H ALA 25 -3.892 -7.192 -7.192 458 HA ALA 25 HA ALA 25 -3.207 -9.008 -9.008 459 1HB ALA 25 2HB ALA 25 -5.739 -7.404 -7.404 460 2HB ALA 25 1HB ALA 25 -5.344 -8.275 -8.275 461 3HB ALA 25 3HB ALA 25 -4.334 -6.930 -6.930 462 H LEU 26 H LEU 26 -6.103 -8.922 -8.922 463 HA LEU 26 HA LEU 26 -7.123 -11.421 -11.421 464 1HB LEU 26 2HB LEU 26 -8.210 -9.446 -9.446 465 2HB LEU 26 1HB LEU 26 -7.708 -10.473 -10.473 466 HG LEU 26 HG LEU 26 -9.309 -11.482 -11.482 467 1HD1 LEU 26 3HD1 LEU 26 -10.358 -9.692 -9.692 468 2HD1 LEU 26 2HD1 LEU 26 -10.462 -11.069 -11.069 469 3HD1 LEU 26 1HD1 LEU 26 -11.282 -11.121 -11.121 470 1HD2 LEU 26 3HD2 LEU 26 -8.217 -12.632 -12.632 471 2HD2 LEU 26 2HD2 LEU 26 -8.416 -13.387 -13.387 472 3HD2 LEU 26 1HD2 LEU 26 -9.810 -13.187 -13.187 473 H LEU 27 H LEU 27 -5.006 -10.467 -10.467 474 HA LEU 27 HA LEU 27 -4.934 -12.951 -12.951 475 1HB LEU 27 2HB LEU 27 -3.178 -10.534 -10.534 476 2HB LEU 27 1HB LEU 27 -2.534 -12.013 -12.013 477 HG LEU 27 HG LEU 27 -5.227 -10.882 -10.882 478 1HD1 LEU 27 3HD1 LEU 27 -3.308 -9.276 -9.276 479 2HD1 LEU 27 2HD1 LEU 27 -2.614 -10.508 -10.508 480 3HD1 LEU 27 1HD1 LEU 27 -4.180 -9.797 -9.797 481 1HD2 LEU 27 2HD2 LEU 27 -4.230 -13.347 -13.347 482 2HD2 LEU 27 1HD2 LEU 27 -5.247 -12.525 -12.525 483 3HD2 LEU 27 3HD2 LEU 27 -3.494 -12.509 -12.509 484 H GLU 28 H GLU 28 -2.613 -11.531 -11.531 485 HA GLU 28 HA GLU 28 -0.933 -13.766 -13.766 486 1HB GLU 28 2HB GLU 28 -0.403 -11.481 -11.481 487 2HB GLU 28 1HB GLU 28 -1.566 -11.734 -11.734 488 1HG GLU 28 2HG GLU 28 -0.196 -13.170 -13.170 489 2HG GLU 28 1HG GLU 28 0.441 -13.888 -13.888 490 H GLN 29 H GLN 29 -3.800 -12.825 -12.825 491 HA GLN 29 HA GLN 29 -3.760 -14.825 -14.825 492 1HB GLN 29 2HB GLN 29 -5.393 -12.790 -12.790 493 2HB GLN 29 1HB GLN 29 -6.370 -13.997 -13.997 494 1HG GLN 29 2HG GLN 29 -5.961 -15.458 -15.458 495 2HG GLN 29 1HG GLN 29 -5.520 -13.937 -13.937 496 1HE2 GLN 29 2HE2 GLN 29 -8.997 -13.697 -13.697 497 2HE2 GLN 29 1HE2 GLN 29 -7.465 -14.031 -14.031 498 H GLN 30 H GLN 30 -4.738 -14.947 -14.947 499 HA GLN 30 HA GLN 30 -5.871 -17.623 -17.623 500 1HB GLN 30 2HB GLN 30 -6.541 -15.646 -15.646 501 2HB GLN 30 1HB GLN 30 -5.307 -16.413 -16.413 502 1HG GLN 30 2HG GLN 30 -7.313 -17.522 -17.522 503 2HG GLN 30 1HG GLN 30 -6.520 -18.630 -18.630 504 1HE2 GLN 30 2HE2 GLN 30 -9.484 -18.682 -18.682 505 2HE2 GLN 30 1HE2 GLN 30 -8.301 -19.571 -19.571 506 H VAL 31 H VAL 31 -2.972 -16.030 -16.030 507 HA VAL 31 HA VAL 31 -1.830 -18.318 -18.318 508 HB VAL 31 HB VAL 31 -0.440 -15.865 -15.865 509 1HG1 VAL 31 1HG1 VAL 31 0.373 -18.031 -18.031 510 2HG1 VAL 31 3HG1 VAL 31 1.193 -16.472 -16.472 511 3HG1 VAL 31 2HG1 VAL 31 1.198 -17.538 -17.538 512 1HG2 VAL 31 3HG2 VAL 31 -2.394 -15.894 -15.894 513 2HG2 VAL 31 2HG2 VAL 31 -1.099 -14.701 -14.701 514 3HG2 VAL 31 1HG2 VAL 31 -0.936 -16.100 -16.100 515 H ARG 32 H ARG 32 -1.783 -17.003 -17.003 516 HA ARG 32 HA ARG 32 0.359 -18.550 -18.550 517 1HB ARG 32 2HB ARG 32 -0.735 -16.531 -16.531 518 2HB ARG 32 1HB ARG 32 -2.034 -17.620 -17.620 519 1HG ARG 32 2HG ARG 32 -0.320 -19.091 -19.091 520 2HG ARG 32 1HG ARG 32 0.901 -17.874 -17.874 521 1HD ARG 32 2HD ARG 32 -0.530 -16.199 -16.199 522 2HD ARG 32 1HD ARG 32 -1.525 -17.550 -17.550 523 HE ARG 32 HE ARG 32 1.095 -16.845 -16.845 524 1HH1 ARG 32 1HH1 ARG 32 -1.182 -19.463 -19.463 525 2HH1 ARG 32 2HH1 ARG 32 -0.515 -20.423 -20.423 526 1HH2 ARG 32 1HH2 ARG 32 1.932 -18.127 -18.127 527 2HH2 ARG 32 2HH2 ARG 32 1.232 -19.674 -19.674 528 H ALA 33 H ALA 33 -3.123 -19.113 -19.113 529 HA ALA 33 HA ALA 33 -3.218 -21.504 -21.504 530 1HB ALA 33 2HB ALA 33 -5.187 -20.081 -20.081 531 2HB ALA 33 1HB ALA 33 -5.004 -20.897 -20.897 532 3HB ALA 33 3HB ALA 33 -5.385 -21.831 -21.831 533 H LEU 34 H LEU 34 -3.174 -21.041 -21.041 534 HA LEU 34 HA LEU 34 -2.789 -23.798 -23.798 535 1HB LEU 34 2HB LEU 34 -2.613 -21.245 -21.245 536 2HB LEU 34 1HB LEU 34 -1.888 -22.692 -22.692 537 HG LEU 34 HG LEU 34 -4.227 -22.413 -22.413 538 1HD1 LEU 34 3HD1 LEU 34 -3.106 -24.701 -24.701 539 2HD1 LEU 34 2HD1 LEU 34 -4.223 -24.729 -24.729 540 3HD1 LEU 34 1HD1 LEU 34 -4.846 -24.656 -24.656 541 1HD2 LEU 34 3HD2 LEU 34 -5.014 -21.237 -21.237 542 2HD2 LEU 34 2HD2 LEU 34 -6.070 -22.563 -22.563 543 3HD2 LEU 34 1HD2 LEU 34 -4.944 -22.776 -22.776 544 1HN NH2 35 1HT LEU 34 -0.558 -21.266 -21.266 545 2HN NH2 35 2HT LEU 34 0.861 -22.165 -22.165 Start of MODEL 33 1 1H ACE 2 1HA ACE 2 -0.898 24.408 24.408 2 2H ACE 2 2HA ACE 2 -1.462 22.739 22.739 3 3H ACE 2 3HA ACE 2 -2.616 24.067 24.067 4 H CYS 3 H CYS 3 -2.023 21.832 21.832 5 HA CYS 3 HA CYS 3 -1.876 21.479 21.479 6 1HB CYS 3 2HB CYS 3 -3.450 23.548 23.548 7 2HB CYS 3 1HB CYS 3 -2.042 24.447 24.447 8 H GLY 4 H GLY 4 0.525 21.946 21.946 9 1HA GLY 4 2HA GLY 4 2.299 22.993 22.993 10 2HA GLY 4 1HA GLY 4 2.633 23.217 23.217 11 H GLY 5 H GLY 5 4.253 21.897 21.897 12 1HA GLY 5 2HA GLY 5 5.772 20.138 20.138 13 2HA GLY 5 1HA GLY 5 4.925 19.518 19.518 14 H VAL 6 H VAL 6 3.761 20.226 20.226 15 HA VAL 6 HA VAL 6 2.273 17.769 17.769 16 HB VAL 6 HB VAL 6 2.912 19.660 19.660 17 1HG1 VAL 6 1HG1 VAL 6 0.652 17.690 17.690 18 2HG1 VAL 6 3HG1 VAL 6 0.813 18.750 18.750 19 3HG1 VAL 6 2HG1 VAL 6 1.992 17.467 17.467 20 1HG2 VAL 6 2HG2 VAL 6 0.957 19.804 19.804 21 2HG2 VAL 6 1HG2 VAL 6 1.855 21.103 21.103 22 3HG2 VAL 6 3HG2 VAL 6 0.453 20.394 20.394 23 H GLN 7 H GLN 7 5.355 18.922 18.922 24 HA GLN 7 HA GLN 7 5.869 16.843 16.843 25 1HB GLN 7 2HB GLN 7 7.145 19.090 19.090 26 2HB GLN 7 1HB GLN 7 8.071 18.133 18.133 27 1HG GLN 7 2HG GLN 7 9.324 17.760 17.760 28 2HG GLN 7 1HG GLN 7 8.180 16.424 16.424 29 1HE2 GLN 7 2HE2 GLN 7 8.257 19.152 19.152 30 2HE2 GLN 7 1HE2 GLN 7 9.481 18.984 18.984 31 H ALA 8 H ALA 8 6.306 17.121 17.121 32 HA ALA 8 HA ALA 8 7.868 14.722 14.722 33 1HB ALA 8 1HB ALA 8 7.868 16.619 16.619 34 2HB ALA 8 3HB ALA 8 6.249 16.114 16.114 35 3HB ALA 8 2HB ALA 8 7.618 15.026 15.026 36 H GLU 9 H GLU 9 4.457 15.561 15.561 37 HA GLU 9 HA GLU 9 3.580 13.044 13.044 38 1HB GLU 9 2HB GLU 9 2.249 15.420 15.420 39 2HB GLU 9 1HB GLU 9 1.348 13.909 13.909 40 1HG GLU 9 2HG GLU 9 2.833 14.850 14.850 41 2HG GLU 9 1HG GLU 9 1.330 15.669 15.669 42 H GLU 10 H GLU 10 3.783 14.454 14.454 43 HA GLU 10 HA GLU 10 2.614 12.267 12.267 44 1HB GLU 10 2HB GLU 10 4.270 14.626 14.626 45 2HB GLU 10 1HB GLU 10 4.151 13.294 13.294 46 1HG GLU 10 2HG GLU 10 1.611 13.409 13.409 47 2HG GLU 10 1HG GLU 10 1.916 14.966 14.966 48 H GLN 11 H GLN 11 5.930 13.046 13.046 49 HA GLN 11 HA GLN 11 7.240 11.018 11.018 50 1HB GLN 11 2HB GLN 11 8.286 12.993 12.993 51 2HB GLN 11 1HB GLN 11 8.144 11.990 11.990 52 1HG GLN 11 2HG GLN 11 9.610 10.345 10.345 53 2HG GLN 11 1HG GLN 11 9.448 10.937 10.937 54 1HE2 GLN 11 2HE2 GLN 11 11.864 13.024 13.024 55 2HE2 GLN 11 1HE2 GLN 11 10.589 12.096 12.096 56 H LYS 12 H LYS 12 5.585 11.020 11.020 57 HA LYS 12 HA LYS 12 6.472 8.359 8.359 58 1HB LYS 12 2HB LYS 12 5.640 10.374 10.374 59 2HB LYS 12 1HB LYS 12 4.075 9.603 9.603 60 1HG LYS 12 2HG LYS 12 5.220 7.407 7.407 61 2HG LYS 12 1HG LYS 12 6.558 8.403 8.403 62 1HD LYS 12 2HD LYS 12 4.623 9.725 9.725 63 2HD LYS 12 1HD LYS 12 3.761 8.195 8.195 64 1HE LYS 12 2HE LYS 12 5.406 7.005 7.005 65 2HE LYS 12 1HE LYS 12 6.561 8.332 8.332 66 1HZ LYS 12 1HZ LYS 12 4.745 9.648 9.648 67 2HZ LYS 12 3HZ LYS 12 4.132 8.124 8.124 68 3HZ LYS 12 2HZ LYS 12 5.708 8.564 8.564 69 H LEU 13 H LEU 13 3.695 9.842 9.842 70 HA LEU 13 HA LEU 13 2.041 7.489 7.489 71 1HB LEU 13 2HB LEU 13 1.887 10.126 10.126 72 2HB LEU 13 1HB LEU 13 0.784 8.812 8.812 73 HG LEU 13 HG LEU 13 1.144 9.465 9.465 74 1HD1 LEU 13 3HD1 LEU 13 -0.507 11.122 11.122 75 2HD1 LEU 13 2HD1 LEU 13 -0.597 11.232 11.232 76 3HD1 LEU 13 1HD1 LEU 13 0.889 11.684 11.684 77 1HD2 LEU 13 3HD2 LEU 13 -0.301 7.598 7.598 78 2HD2 LEU 13 2HD2 LEU 13 -1.131 8.709 8.709 79 3HD2 LEU 13 1HD2 LEU 13 -1.343 8.861 8.861 80 H ILE 14 H ILE 14 3.986 9.100 9.100 81 HA ILE 14 HA ILE 14 3.448 7.261 7.261 82 HB ILE 14 HB ILE 14 5.946 8.928 8.928 83 1HG1 ILE 14 2HG1 ILE 14 3.685 9.717 9.717 84 2HG1 ILE 14 1HG1 ILE 14 3.494 9.974 9.974 85 1HG2 ILE 14 3HG2 ILE 14 4.768 7.422 7.422 86 2HG2 ILE 14 2HG2 ILE 14 5.796 8.831 8.831 87 3HG2 ILE 14 1HG2 ILE 14 6.431 7.425 7.425 88 1HD1 ILE 14 3HD1 ILE 14 5.683 11.189 11.189 89 2HD1 ILE 14 2HD1 ILE 14 5.739 11.027 11.027 90 3HD1 ILE 14 1HD1 ILE 14 4.462 11.978 11.978 91 H SER 15 H SER 15 6.268 7.514 7.514 92 HA SER 15 HA SER 15 7.598 5.212 5.212 93 1HB SER 15 2HB SER 15 8.830 5.302 5.302 94 2HB SER 15 1HB SER 15 8.622 6.930 6.930 95 HG SER 15 HG SER 15 7.171 5.643 5.643 96 H GLU 16 H GLU 16 4.951 5.628 5.628 97 HA GLU 16 HA GLU 16 5.077 2.991 2.991 98 1HB GLU 16 2HB GLU 16 3.132 5.254 5.254 99 2HB GLU 16 1HB GLU 16 2.545 3.646 3.646 100 1HG GLU 16 2HG GLU 16 4.292 3.421 3.421 101 2HG GLU 16 1HG GLU 16 4.967 4.985 4.985 102 H GLU 17 H GLU 17 3.094 4.533 4.533 103 HA GLU 17 HA GLU 17 1.541 2.253 2.253 104 1HB GLU 17 2HB GLU 17 1.013 4.616 4.616 105 2HB GLU 17 1HB GLU 17 2.298 4.492 4.492 106 1HG GLU 17 2HG GLU 17 1.085 2.348 2.348 107 2HG GLU 17 1HG GLU 17 -0.286 2.943 2.943 108 H ASP 18 H ASP 18 4.651 3.436 3.436 109 HA ASP 18 HA ASP 18 4.962 1.698 1.698 110 1HB ASP 18 2HB ASP 18 6.402 3.733 3.733 111 2HB ASP 18 1HB ASP 18 7.263 2.598 2.598 112 H LEU 19 H LEU 19 5.620 1.317 1.317 113 HA LEU 19 HA LEU 19 7.050 -1.133 -1.133 114 1HB LEU 19 2HB LEU 19 6.704 0.546 0.546 115 2HB LEU 19 1HB LEU 19 5.352 -0.527 -0.527 116 HG LEU 19 HG LEU 19 7.177 -2.411 -2.411 117 1HD1 LEU 19 1HD1 LEU 19 8.707 0.123 0.123 118 2HD1 LEU 19 3HD1 LEU 19 9.299 -1.308 -1.308 119 3HD1 LEU 19 2HD1 LEU 19 9.136 -1.324 -1.324 120 1HD2 LEU 19 1HD2 LEU 19 6.572 -0.748 -0.748 121 2HD2 LEU 19 3HD2 LEU 19 6.198 -2.443 -2.443 122 3HD2 LEU 19 2HD2 LEU 19 7.841 -1.968 -1.968 123 H LEU 20 H LEU 20 3.644 -0.312 -0.312 124 HA LEU 20 HA LEU 20 2.733 -3.001 -3.001 125 1HB LEU 20 2HB LEU 20 1.454 -0.383 -0.383 126 2HB LEU 20 1HB LEU 20 0.540 -1.852 -1.852 127 HG LEU 20 HG LEU 20 1.907 -1.642 -1.642 128 1HD1 LEU 20 3HD1 LEU 20 0.539 0.533 0.533 129 2HD1 LEU 20 2HD1 LEU 20 -0.843 -0.492 -0.492 130 3HD1 LEU 20 1HD1 LEU 20 0.384 -0.166 -0.166 131 1HD2 LEU 20 2HD2 LEU 20 0.504 -3.608 -3.608 132 2HD2 LEU 20 1HD2 LEU 20 0.213 -3.126 -3.126 133 3HD2 LEU 20 3HD2 LEU 20 -0.886 -2.598 -2.598 134 H ARG 21 H ARG 21 3.276 -0.956 -0.956 135 HA ARG 21 HA ARG 21 1.995 -2.567 -2.567 136 1HB ARG 21 2HB ARG 21 4.343 -0.675 -0.675 137 2HB ARG 21 1HB ARG 21 3.520 -1.417 -1.417 138 1HG ARG 21 2HG ARG 21 1.464 -0.313 -0.313 139 2HG ARG 21 1HG ARG 21 2.046 0.183 0.183 140 1HD ARG 21 2HD ARG 21 2.253 2.129 2.129 141 2HD ARG 21 1HD ARG 21 3.883 1.466 1.466 142 HE ARG 21 HE ARG 21 3.752 1.059 1.059 143 1HH1 ARG 21 1HH1 ARG 21 0.545 1.654 1.654 144 2HH1 ARG 21 2HH1 ARG 21 -0.191 1.697 1.697 145 1HH2 ARG 21 1HH2 ARG 21 2.754 1.124 1.124 146 2HH2 ARG 21 2HH2 ARG 21 1.048 1.399 1.399 147 H LYS 22 H LYS 22 5.305 -2.553 -2.553 148 HA LYS 22 HA LYS 22 6.339 -4.526 -4.526 149 1HB LYS 22 2HB LYS 22 7.499 -2.890 -2.890 150 2HB LYS 22 1HB LYS 22 7.415 -4.347 -4.347 151 1HG LYS 22 2HG LYS 22 8.400 -4.600 -4.600 152 2HG LYS 22 1HG LYS 22 9.487 -3.924 -3.924 153 1HD LYS 22 2HD LYS 22 9.430 -5.889 -5.889 154 2HD LYS 22 1HD LYS 22 7.991 -6.496 -6.496 155 1HE LYS 22 2HE LYS 22 9.507 -6.434 -6.434 156 2HE LYS 22 1HE LYS 22 10.832 -6.435 -6.435 157 1HZ LYS 22 1HZ LYS 22 9.814 -8.419 -8.419 158 2HZ LYS 22 3HZ LYS 22 8.661 -8.447 -8.447 159 3HZ LYS 22 2HZ LYS 22 10.305 -8.678 -8.678 160 H ARG 23 H ARG 23 4.901 -4.704 -4.704 161 HA ARG 23 HA ARG 23 5.281 -7.469 -7.469 162 1HB ARG 23 2HB ARG 23 4.586 -5.785 -5.785 163 2HB ARG 23 1HB ARG 23 2.968 -5.827 -5.827 164 1HG ARG 23 2HG ARG 23 2.829 -7.435 -7.435 165 2HG ARG 23 1HG ARG 23 3.173 -8.411 -8.411 166 1HD ARG 23 2HD ARG 23 5.526 -8.512 -8.512 167 2HD ARG 23 1HD ARG 23 5.300 -7.379 -7.379 168 HE ARG 23 HE ARG 23 3.676 -9.749 -9.749 169 1HH1 ARG 23 1HH1 ARG 23 6.841 -8.372 -8.372 170 2HH1 ARG 23 2HH1 ARG 23 7.210 -9.471 -9.471 171 1HH2 ARG 23 1HH2 ARG 23 4.197 -11.163 -11.163 172 2HH2 ARG 23 2HH2 ARG 23 5.726 -11.037 -11.037 173 H ARG 24 H ARG 24 2.652 -5.639 -5.639 174 HA ARG 24 HA ARG 24 0.867 -7.796 -7.796 175 1HB ARG 24 2HB ARG 24 0.310 -5.350 -5.350 176 2HB ARG 24 1HB ARG 24 1.157 -5.390 -5.390 177 1HG ARG 24 2HG ARG 24 -0.474 -6.641 -6.641 178 2HG ARG 24 1HG ARG 24 -0.866 -7.522 -7.522 179 1HD ARG 24 2HD ARG 24 -2.174 -5.734 -5.734 180 2HD ARG 24 1HD ARG 24 -1.520 -4.594 -4.594 181 HE ARG 24 HE ARG 24 -3.705 -6.433 -6.433 182 1HH1 ARG 24 1HH1 ARG 24 -1.137 -4.625 -4.625 183 2HH1 ARG 24 2HH1 ARG 24 -1.933 -4.592 -4.592 184 1HH2 ARG 24 1HH2 ARG 24 -4.708 -6.365 -6.365 185 2HH2 ARG 24 2HH2 ARG 24 -3.938 -5.568 -5.568 186 H GLU 25 H GLU 25 3.617 -6.629 -6.629 187 HA GLU 25 HA GLU 25 3.149 -8.106 -8.106 188 1HB GLU 25 2HB GLU 25 5.530 -6.780 -6.780 189 2HB GLU 25 1HB GLU 25 5.780 -7.892 -7.892 190 1HG GLU 25 2HG GLU 25 4.333 -6.610 -6.610 191 2HG GLU 25 1HG GLU 25 3.792 -5.610 -5.610 192 H GLN 26 H GLN 26 5.110 -8.790 -8.790 193 HA GLN 26 HA GLN 26 5.984 -11.357 -11.357 194 1HB GLN 26 2HB GLN 26 6.978 -9.846 -9.846 195 2HB GLN 26 1HB GLN 26 5.761 -10.599 -10.599 196 1HG GLN 26 2HG GLN 26 6.643 -12.846 -12.846 197 2HG GLN 26 1HG GLN 26 8.037 -11.920 -11.920 198 1HE2 GLN 26 2HE2 GLN 26 9.405 -11.525 -11.525 199 2HE2 GLN 26 1HE2 GLN 26 9.516 -11.099 -11.099 200 H LEU 27 H LEU 27 3.247 -10.192 -10.192 201 HA LEU 27 HA LEU 27 2.333 -12.676 -12.676 202 1HB LEU 27 2HB LEU 27 1.033 -10.023 -10.023 203 2HB LEU 27 1HB LEU 27 0.038 -11.414 -11.414 204 HG LEU 27 HG LEU 27 2.451 -10.565 -10.565 205 1HD1 LEU 27 2HD1 LEU 27 0.645 -8.794 -8.794 206 2HD1 LEU 27 1HD1 LEU 27 -0.458 -9.970 -9.970 207 3HD1 LEU 27 3HD1 LEU 27 0.953 -9.427 -9.427 208 1HD2 LEU 27 1HD2 LEU 27 0.155 -12.496 -12.496 209 2HD2 LEU 27 3HD2 LEU 27 1.887 -12.821 -12.821 210 3HD2 LEU 27 2HD2 LEU 27 1.085 -11.896 -11.896 211 H LYS 28 H LYS 28 1.543 -10.879 -10.879 212 HA LYS 28 HA LYS 28 -0.376 -12.696 -12.696 213 1HB LYS 28 2HB LYS 28 0.021 -10.355 -10.355 214 2HB LYS 28 1HB LYS 28 1.468 -10.960 -10.960 215 1HG LYS 28 2HG LYS 28 0.270 -12.188 -12.188 216 2HG LYS 28 1HG LYS 28 -1.084 -12.446 -12.446 217 1HD LYS 28 2HD LYS 28 -1.299 -9.795 -9.795 218 2HD LYS 28 1HD LYS 28 -0.506 -10.122 -10.122 219 1HE LYS 28 2HE LYS 28 -2.319 -12.037 -12.037 220 2HE LYS 28 1HE LYS 28 -3.193 -11.023 -11.023 221 1HZ LYS 28 1HZ LYS 28 -2.741 -9.140 -9.140 222 2HZ LYS 28 3HZ LYS 28 -2.251 -10.308 -10.308 223 3HZ LYS 28 2HZ LYS 28 -3.845 -10.314 -10.314 224 H HIS 29 H HIS 29 3.131 -12.560 -12.560 225 HA HIS 29 HA HIS 29 3.488 -14.510 -14.510 226 1HB HIS 29 2HB HIS 29 5.276 -13.704 -13.704 227 2HB HIS 29 1HB HIS 29 5.772 -14.785 -14.785 228 HD1 HIS 29 HD1 HIS 29 4.312 -13.262 -13.262 229 HD2 HIS 29 HD2 HIS 29 6.777 -11.464 -11.464 230 HE1 HIS 29 HE1 HIS 29 5.143 -11.105 -11.105 231 H LYS 30 H LYS 30 2.980 -14.735 -14.735 232 HA LYS 30 HA LYS 30 3.647 -17.480 -17.480 233 1HB LYS 30 2HB LYS 30 2.155 -15.460 -15.460 234 2HB LYS 30 1HB LYS 30 1.904 -17.163 -17.163 235 1HG LYS 30 2HG LYS 30 4.720 -16.291 -16.291 236 2HG LYS 30 1HG LYS 30 3.922 -15.729 -15.729 237 1HD LYS 30 2HD LYS 30 3.769 -17.837 -17.837 238 2HD LYS 30 1HD LYS 30 3.558 -18.599 -18.599 239 1HE LYS 30 2HE LYS 30 5.992 -18.078 -18.078 240 2HE LYS 30 1HE LYS 30 6.140 -17.598 -17.598 241 1HZ LYS 30 1HZ LYS 30 5.229 -19.843 -19.843 242 2HZ LYS 30 3HZ LYS 30 5.418 -20.268 -20.268 243 3HZ LYS 30 2HZ LYS 30 6.777 -19.852 -19.852 244 H LEU 31 H LEU 31 0.452 -15.895 -15.895 245 HA LEU 31 HA LEU 31 -1.034 -18.287 -18.287 246 1HB LEU 31 2HB LEU 31 -1.580 -15.395 -15.395 247 2HB LEU 31 1HB LEU 31 -2.705 -16.578 -16.578 248 HG LEU 31 HG LEU 31 -3.414 -15.819 -15.819 249 1HD1 LEU 31 3HD1 LEU 31 -3.567 -18.296 -18.296 250 2HD1 LEU 31 2HD1 LEU 31 -2.462 -18.628 -18.628 251 3HD1 LEU 31 1HD1 LEU 31 -4.046 -17.921 -17.921 252 1HD2 LEU 31 3HD2 LEU 31 -0.761 -17.005 -17.005 253 2HD2 LEU 31 2HD2 LEU 31 -1.218 -15.303 -15.303 254 3HD2 LEU 31 1HD2 LEU 31 -2.039 -16.484 -16.484 255 H GLU 32 H GLU 32 0.506 -16.215 -16.215 256 HA GLU 32 HA GLU 32 -0.702 -17.340 -17.340 257 1HB GLU 32 2HB GLU 32 0.561 -15.163 -15.163 258 2HB GLU 32 1HB GLU 32 2.051 -16.101 -16.101 259 1HG GLU 32 2HG GLU 32 1.751 -15.616 -15.616 260 2HG GLU 32 1HG GLU 32 1.294 -17.308 -17.308 261 H GLN 33 H GLN 33 2.266 -18.076 -18.076 262 HA GLN 33 HA GLN 33 3.091 -20.154 -20.154 263 1HB GLN 33 2HB GLN 33 4.048 -19.089 -19.089 264 2HB GLN 33 1HB GLN 33 4.546 -20.717 -20.717 265 1HG GLN 33 2HG GLN 33 4.758 -18.520 -18.520 266 2HG GLN 33 1HG GLN 33 5.972 -18.614 -18.614 267 1HE2 GLN 33 2HE2 GLN 33 6.793 -20.830 -20.830 268 2HE2 GLN 33 1HE2 GLN 33 6.185 -19.245 -19.245 269 H LEU 34 H LEU 34 2.353 -20.389 -20.389 270 HA LEU 34 HA LEU 34 0.890 -22.899 -22.899 271 1HB LEU 34 2HB LEU 34 3.046 -22.331 -22.331 272 2HB LEU 34 1HB LEU 34 1.742 -23.416 -23.416 273 HG LEU 34 HG LEU 34 2.227 -24.461 -24.461 274 1HD1 LEU 34 3HD1 LEU 34 4.798 -23.101 -23.101 275 2HD1 LEU 34 2HD1 LEU 34 4.763 -24.467 -24.467 276 3HD1 LEU 34 1HD1 LEU 34 3.954 -22.960 -22.960 277 1HD2 LEU 34 3HD2 LEU 34 2.377 -25.537 -25.537 278 2HD2 LEU 34 2HD2 LEU 34 3.526 -26.159 -26.159 279 3HD2 LEU 34 1HD2 LEU 34 4.063 -25.021 -25.021 280 1HN NH2 35 1HT LEU 34 -1.088 -23.135 -23.135 281 2HN NH2 35 2HT LEU 34 -1.703 -21.970 -21.970 282 1H ACE 2 1HA ACE 2 -7.774 23.986 23.986 283 2H ACE 2 2HA ACE 2 -6.726 22.570 22.570 284 3H ACE 2 3HA ACE 2 -7.552 22.989 22.989 285 H CYS 3 H CYS 3 -5.214 22.787 22.787 286 HA CYS 3 HA CYS 3 -4.055 25.479 25.479 287 1HB CYS 3 2HB CYS 3 -2.481 23.008 23.008 288 2HB CYS 3 1HB CYS 3 -1.775 24.580 24.580 289 H GLY 4 H GLY 4 -5.526 23.838 23.838 290 1HA GLY 4 2HA GLY 4 -5.142 24.052 24.052 291 2HA GLY 4 1HA GLY 4 -3.457 23.628 23.628 292 H GLY 5 H GLY 5 -2.916 21.614 21.614 293 1HA GLY 5 2HA GLY 5 -5.045 19.570 19.570 294 2HA GLY 5 1HA GLY 5 -3.528 19.527 19.527 295 H MET 6 H MET 6 -4.029 20.234 20.234 296 HA MET 6 HA MET 6 -1.965 18.366 18.366 297 1HB MET 6 2HB MET 6 -2.563 20.597 20.597 298 2HB MET 6 1HB MET 6 -3.874 19.691 19.691 299 1HG MET 6 2HG MET 6 -1.123 18.512 18.512 300 2HG MET 6 1HG MET 6 -1.480 19.844 19.844 301 1HE MET 6 3HE MET 6 -0.991 18.812 18.812 302 2HE MET 6 2HE MET 6 -2.562 19.157 19.157 303 3HE MET 6 1HE MET 6 -1.863 17.547 17.547 304 H ARG 7 H ARG 7 -5.391 18.665 18.665 305 HA ARG 7 HA ARG 7 -5.544 16.049 16.049 306 1HB ARG 7 2HB ARG 7 -7.504 18.181 18.181 307 2HB ARG 7 1HB ARG 7 -8.118 16.543 16.543 308 1HG ARG 7 2HG ARG 7 -6.285 17.854 17.854 309 2HG ARG 7 1HG ARG 7 -8.040 18.028 18.028 310 1HD ARG 7 2HD ARG 7 -6.890 15.282 15.282 311 2HD ARG 7 1HD ARG 7 -6.810 16.058 16.058 312 HE ARG 7 HE ARG 7 -9.162 15.000 15.000 313 1HH1 ARG 7 1HH1 ARG 7 -7.993 17.459 17.459 314 2HH1 ARG 7 2HH1 ARG 7 -9.506 17.598 17.598 315 1HH2 ARG 7 1HH2 ARG 7 -11.117 15.214 15.214 316 2HH2 ARG 7 2HH2 ARG 7 -11.260 16.338 16.338 317 H ARG 8 H ARG 8 -6.107 17.371 17.371 318 HA ARG 8 HA ARG 8 -7.501 15.196 15.196 319 1HB ARG 8 2HB ARG 8 -6.875 17.612 17.612 320 2HB ARG 8 1HB ARG 8 -5.554 16.707 16.707 321 1HG ARG 8 2HG ARG 8 -6.967 15.463 15.463 322 2HG ARG 8 1HG ARG 8 -8.302 15.551 15.551 323 1HD ARG 8 2HD ARG 8 -8.797 16.909 16.909 324 2HD ARG 8 1HD ARG 8 -8.626 17.934 17.934 325 HE ARG 8 HE ARG 8 -6.750 18.892 18.892 326 1HH1 ARG 8 1HH1 ARG 8 -7.551 15.914 15.914 327 2HH1 ARG 8 2HH1 ARG 8 -6.396 16.174 16.174 328 1HH2 ARG 8 1HH2 ARG 8 -5.258 19.190 19.190 329 2HH2 ARG 8 2HH2 ARG 8 -5.107 18.011 18.011 330 H LYS 9 H LYS 9 -4.036 15.913 15.913 331 HA LYS 9 HA LYS 9 -3.235 13.533 13.533 332 1HB LYS 9 2HB LYS 9 -1.804 15.663 15.663 333 2HB LYS 9 1HB LYS 9 -0.964 14.170 14.170 334 1HG LYS 9 2HG LYS 9 -2.505 15.503 15.503 335 2HG LYS 9 1HG LYS 9 -1.021 16.297 16.297 336 1HD LYS 9 2HD LYS 9 -0.044 13.833 13.833 337 2HD LYS 9 1HD LYS 9 -1.380 13.628 13.628 338 1HE LYS 9 2HE LYS 9 -0.495 15.109 15.109 339 2HE LYS 9 1HE LYS 9 0.290 16.083 16.083 340 1HZ LYS 9 2HZ LYS 9 1.167 13.340 13.340 341 2HZ LYS 9 1HZ LYS 9 1.816 14.732 14.732 342 3HZ LYS 9 3HZ LYS 9 1.993 14.485 14.485 343 H ASN 10 H ASN 10 -3.448 14.531 14.531 344 HA ASN 10 HA ASN 10 -2.306 12.183 12.183 345 1HB ASN 10 2HB ASN 10 -4.067 14.367 14.367 346 2HB ASN 10 1HB ASN 10 -3.737 12.938 12.938 347 1HD2 ASN 10 2HD2 ASN 10 -0.827 15.716 15.716 348 2HD2 ASN 10 1HD2 ASN 10 -2.342 15.878 15.878 349 H ASP 11 H ASP 11 -5.595 13.087 13.087 350 HA ASP 11 HA ASP 11 -6.940 10.904 10.904 351 1HB ASP 11 2HB ASP 11 -8.034 12.970 12.970 352 2HB ASP 11 1HB ASP 11 -7.741 12.321 12.321 353 H THR 12 H THR 12 -5.617 11.363 11.363 354 HA THR 12 HA THR 12 -6.407 8.864 8.864 355 HB THR 12 HB THR 12 -4.595 9.240 9.240 356 HG1 THR 12 HG1 THR 12 -3.359 11.103 11.103 357 1HG2 THR 12 3HG2 THR 12 -6.423 11.540 11.540 358 2HG2 THR 12 2HG2 THR 12 -5.490 11.487 11.487 359 3HG2 THR 12 1HG2 THR 12 -6.715 10.258 10.258 360 H HIS 13 H HIS 13 -3.659 9.862 9.862 361 HA HIS 13 HA HIS 13 -2.119 7.481 7.481 362 1HB HIS 13 2HB HIS 13 -2.080 9.708 9.708 363 2HB HIS 13 1HB HIS 13 -1.033 8.297 8.297 364 HD1 HIS 13 HD1 HIS 13 0.173 7.742 7.742 365 HD2 HIS 13 HD2 HIS 13 -0.742 11.679 11.679 366 HE1 HIS 13 HE1 HIS 13 1.607 9.217 9.217 367 H GLN 14 H GLN 14 -4.582 8.526 8.526 368 HA GLN 14 HA GLN 14 -4.279 6.320 6.320 369 1HB GLN 14 2HB GLN 14 -5.425 8.599 8.599 370 2HB GLN 14 1HB GLN 14 -6.832 7.878 7.878 371 1HG GLN 14 2HG GLN 14 -6.872 6.066 6.066 372 2HG GLN 14 1HG GLN 14 -5.369 6.633 6.633 373 1HE2 GLN 14 2HE2 GLN 14 -7.545 8.269 8.269 374 2HE2 GLN 14 1HE2 GLN 14 -6.514 6.939 6.939 375 H GLN 15 H GLN 15 -6.467 7.041 7.041 376 HA GLN 15 HA GLN 15 -8.094 4.749 4.749 377 1HB GLN 15 2HB GLN 15 -8.211 6.921 6.921 378 2HB GLN 15 1HB GLN 15 -7.482 5.800 5.800 379 1HG GLN 15 2HG GLN 15 -9.679 5.261 5.261 380 2HG GLN 15 1HG GLN 15 -9.407 4.199 4.199 381 1HE2 GLN 15 2HE2 GLN 15 -11.502 7.688 7.688 382 2HE2 GLN 15 1HE2 GLN 15 -10.372 7.619 7.619 383 H ASP 16 H ASP 16 -5.283 5.356 5.356 384 HA ASP 16 HA ASP 16 -5.152 2.768 2.768 385 1HB ASP 16 2HB ASP 16 -3.865 5.011 5.011 386 2HB ASP 16 1HB ASP 16 -2.636 4.311 4.311 387 H ILE 17 H ILE 17 -3.610 4.184 4.184 388 HA ILE 17 HA ILE 17 -1.992 1.978 1.978 389 HB ILE 17 HB ILE 17 -3.129 4.317 4.317 390 1HG1 ILE 17 2HG1 ILE 17 -0.286 3.380 3.380 391 2HG1 ILE 17 1HG1 ILE 17 -1.137 4.501 4.501 392 1HG2 ILE 17 2HG2 ILE 17 -1.900 1.840 1.840 393 2HG2 ILE 17 1HG2 ILE 17 -1.484 3.403 3.403 394 3HG2 ILE 17 3HG2 ILE 17 -3.168 2.875 2.875 395 1HD1 ILE 17 2HD1 ILE 17 -1.494 6.026 6.026 396 2HD1 ILE 17 1HD1 ILE 17 -0.564 4.925 4.925 397 3HD1 ILE 17 3HD1 ILE 17 0.219 5.758 5.758 398 H ASP 18 H ASP 18 -4.853 3.012 3.012 399 HA ASP 18 HA ASP 18 -5.313 0.756 0.756 400 1HB ASP 18 2HB ASP 18 -7.033 2.958 2.958 401 2HB ASP 18 1HB ASP 18 -7.886 1.510 1.510 402 H ASP 19 H ASP 19 -6.133 1.282 1.282 403 HA ASP 19 HA ASP 19 -7.831 -0.996 -0.996 404 1HB ASP 19 2HB ASP 19 -7.744 0.941 0.941 405 2HB ASP 19 1HB ASP 19 -6.168 0.358 0.358 406 H LEU 20 H LEU 20 -4.382 -0.385 -0.385 407 HA LEU 20 HA LEU 20 -3.739 -2.968 -2.968 408 1HB LEU 20 2HB LEU 20 -2.064 -0.830 -0.830 409 2HB LEU 20 1HB LEU 20 -1.388 -2.330 -2.330 410 HG LEU 20 HG LEU 20 -3.117 -0.548 -0.548 411 1HD1 LEU 20 1HD1 LEU 20 -1.112 0.691 0.691 412 2HD1 LEU 20 3HD1 LEU 20 -0.094 -0.460 -0.460 413 3HD1 LEU 20 2HD1 LEU 20 -1.173 0.610 0.610 414 1HD2 LEU 20 3HD2 LEU 20 -2.343 -3.046 -3.046 415 2HD2 LEU 20 2HD2 LEU 20 -2.341 -1.849 -1.849 416 3HD2 LEU 20 1HD2 LEU 20 -0.837 -2.255 -2.255 417 H LYS 21 H LYS 21 -3.926 -1.552 -1.552 418 HA LYS 21 HA LYS 21 -2.671 -3.652 -3.652 419 1HB LYS 21 2HB LYS 21 -3.510 -1.199 -1.199 420 2HB LYS 21 1HB LYS 21 -4.874 -2.141 -2.141 421 1HG LYS 21 2HG LYS 21 -3.318 -3.594 -3.594 422 2HG LYS 21 1HG LYS 21 -1.958 -2.635 -2.635 423 1HD LYS 21 2HD LYS 21 -4.262 -1.376 -1.376 424 2HD LYS 21 1HD LYS 21 -2.865 -2.048 -2.048 425 1HE LYS 21 2HE LYS 21 -1.400 -0.590 -0.590 426 2HE LYS 21 1HE LYS 21 -2.870 0.185 0.185 427 1HZ LYS 21 3HZ LYS 21 -3.410 0.596 0.596 428 2HZ LYS 21 2HZ LYS 21 -1.809 0.148 0.148 429 3HZ LYS 21 1HZ LYS 21 -2.121 1.496 1.496 430 H ARG 22 H ARG 22 -6.089 -2.949 -2.949 431 HA ARG 22 HA ARG 22 -7.176 -5.175 -5.175 432 1HB ARG 22 2HB ARG 22 -8.151 -3.379 -3.379 433 2HB ARG 22 1HB ARG 22 -9.067 -4.821 -4.821 434 1HG ARG 22 2HG ARG 22 -8.612 -3.843 -3.843 435 2HG ARG 22 1HG ARG 22 -8.629 -2.335 -2.335 436 1HD ARG 22 2HD ARG 22 -10.782 -4.287 -4.287 437 2HD ARG 22 1HD ARG 22 -10.874 -3.496 -3.496 438 HE ARG 22 HE ARG 22 -10.390 -1.594 -1.594 439 1HH1 ARG 22 1HH1 ARG 22 -12.893 -3.577 -3.577 440 2HH1 ARG 22 2HH1 ARG 22 -14.170 -2.511 -2.511 441 1HH2 ARG 22 1HH2 ARG 22 -12.084 -0.232 -0.232 442 2HH2 ARG 22 2HH2 ARG 22 -13.718 -0.633 -0.633 443 H GLN 23 H GLN 23 -6.189 -4.718 -4.718 444 HA GLN 23 HA GLN 23 -6.960 -7.296 -7.296 445 1HB GLN 23 2HB GLN 23 -6.450 -5.330 -5.330 446 2HB GLN 23 1HB GLN 23 -4.740 -5.575 -5.575 447 1HG GLN 23 2HG GLN 23 -5.249 -6.720 -6.720 448 2HG GLN 23 1HG GLN 23 -4.969 -7.935 -7.935 449 1HE2 GLN 23 2HE2 GLN 23 -8.057 -9.382 -9.382 450 2HE2 GLN 23 1HE2 GLN 23 -6.383 -9.593 -9.593 451 H ASN 24 H ASN 24 -3.758 -5.979 -5.979 452 HA ASN 24 HA ASN 24 -2.350 -8.412 -8.412 453 1HB ASN 24 2HB ASN 24 -1.747 -6.016 -6.016 454 2HB ASN 24 1HB ASN 24 -0.613 -7.309 -7.309 455 1HD2 ASN 24 2HD2 ASN 24 0.342 -5.052 -5.052 456 2HD2 ASN 24 1HD2 ASN 24 0.735 -5.572 -5.572 457 H ALA 25 H ALA 25 -4.197 -6.983 -6.983 458 HA ALA 25 HA ALA 25 -3.312 -8.623 -8.623 459 1HB ALA 25 1HB ALA 25 -5.822 -7.064 -7.064 460 2HB ALA 25 3HB ALA 25 -5.729 -8.142 -8.142 461 3HB ALA 25 2HB ALA 25 -4.586 -6.807 -6.807 462 H LEU 26 H LEU 26 -6.250 -8.928 -8.928 463 HA LEU 26 HA LEU 26 -7.030 -11.450 -11.450 464 1HB LEU 26 2HB LEU 26 -8.261 -9.689 -9.689 465 2HB LEU 26 1HB LEU 26 -7.636 -10.752 -10.752 466 HG LEU 26 HG LEU 26 -8.585 -12.642 -12.642 467 1HD1 LEU 26 3HD1 LEU 26 -9.264 -10.726 -10.726 468 2HD1 LEU 26 2HD1 LEU 26 -10.585 -10.440 -10.440 469 3HD1 LEU 26 1HD1 LEU 26 -10.444 -11.997 -11.997 470 1HD2 LEU 26 3HD2 LEU 26 -9.945 -10.946 -10.946 471 2HD2 LEU 26 2HD2 LEU 26 -9.444 -12.635 -12.635 472 3HD2 LEU 26 1HD2 LEU 26 -10.879 -12.191 -12.191 473 H LEU 27 H LEU 27 -4.809 -10.496 -10.496 474 HA LEU 27 HA LEU 27 -4.541 -13.002 -13.002 475 1HB LEU 27 2HB LEU 27 -2.709 -10.617 -10.617 476 2HB LEU 27 1HB LEU 27 -2.244 -12.066 -12.066 477 HG LEU 27 HG LEU 27 -4.853 -10.629 -10.629 478 1HD1 LEU 27 3HD1 LEU 27 -2.082 -10.077 -10.077 479 2HD1 LEU 27 2HD1 LEU 27 -3.475 -9.814 -9.814 480 3HD1 LEU 27 1HD1 LEU 27 -3.339 -8.935 -8.935 481 1HD2 LEU 27 2HD2 LEU 27 -3.176 -12.699 -12.699 482 2HD2 LEU 27 1HD2 LEU 27 -4.853 -12.832 -12.832 483 3HD2 LEU 27 3HD2 LEU 27 -4.435 -11.784 -11.784 484 H GLU 28 H GLU 28 -2.361 -11.438 -11.438 485 HA GLU 28 HA GLU 28 -0.720 -13.684 -13.684 486 1HB GLU 28 2HB GLU 28 -1.316 -11.588 -11.588 487 2HB GLU 28 1HB GLU 28 0.163 -12.514 -12.514 488 1HG GLU 28 2HG GLU 28 -0.351 -11.145 -11.145 489 2HG GLU 28 1HG GLU 28 -0.544 -9.978 -9.978 490 H GLN 29 H GLN 29 -3.670 -12.562 -12.562 491 HA GLN 29 HA GLN 29 -3.771 -14.272 -14.272 492 1HB GLN 29 2HB GLN 29 -5.372 -12.353 -12.353 493 2HB GLN 29 1HB GLN 29 -6.239 -13.595 -13.595 494 1HG GLN 29 2HG GLN 29 -5.986 -14.920 -14.920 495 2HG GLN 29 1HG GLN 29 -5.911 -13.281 -13.281 496 1HE2 GLN 29 2HE2 GLN 29 -9.471 -14.770 -14.770 497 2HE2 GLN 29 1HE2 GLN 29 -8.076 -15.719 -15.719 498 H GLN 30 H GLN 30 -4.381 -14.922 -14.922 499 HA GLN 30 HA GLN 30 -5.471 -17.578 -17.578 500 1HB GLN 30 2HB GLN 30 -6.385 -16.018 -16.018 501 2HB GLN 30 1HB GLN 30 -4.947 -16.479 -16.479 502 1HG GLN 30 2HG GLN 30 -5.554 -18.854 -18.854 503 2HG GLN 30 1HG GLN 30 -6.984 -18.408 -18.408 504 1HE2 GLN 30 2HE2 GLN 30 -8.679 -18.457 -18.457 505 2HE2 GLN 30 1HE2 GLN 30 -8.477 -19.229 -19.229 506 H VAL 31 H VAL 31 -2.613 -16.002 -16.002 507 HA VAL 31 HA VAL 31 -1.349 -18.335 -18.335 508 HB VAL 31 HB VAL 31 -0.040 -15.797 -15.797 509 1HG1 VAL 31 3HG1 VAL 31 1.181 -18.111 -18.111 510 2HG1 VAL 31 2HG1 VAL 31 1.025 -17.346 -17.346 511 3HG1 VAL 31 1HG1 VAL 31 1.886 -16.519 -16.519 512 1HG2 VAL 31 1HG2 VAL 31 -1.954 -15.978 -15.978 513 2HG2 VAL 31 3HG2 VAL 31 -0.726 -14.719 -14.719 514 3HG2 VAL 31 2HG2 VAL 31 -0.449 -16.131 -16.131 515 H ARG 32 H ARG 32 -1.396 -16.767 -16.767 516 HA ARG 32 HA ARG 32 0.735 -18.164 -18.164 517 1HB ARG 32 2HB ARG 32 -0.377 -17.613 -17.613 518 2HB ARG 32 1HB ARG 32 -0.249 -16.220 -16.220 519 1HG ARG 32 2HG ARG 32 -2.566 -16.482 -16.482 520 2HG ARG 32 1HG ARG 32 -2.713 -17.972 -17.972 521 1HD ARG 32 2HD ARG 32 -2.252 -15.184 -15.184 522 2HD ARG 32 1HD ARG 32 -3.696 -16.170 -16.170 523 HE ARG 32 HE ARG 32 -1.686 -17.701 -17.701 524 1HH1 ARG 32 1HH1 ARG 32 -2.844 -14.441 -14.441 525 2HH1 ARG 32 2HH1 ARG 32 -2.378 -14.427 -14.427 526 1HH2 ARG 32 1HH2 ARG 32 -1.094 -17.639 -17.639 527 2HH2 ARG 32 2HH2 ARG 32 -1.395 -16.221 -16.221 528 H ALA 33 H ALA 33 -2.608 -19.034 -19.034 529 HA ALA 33 HA ALA 33 -2.501 -21.410 -21.410 530 1HB ALA 33 1HB ALA 33 -4.538 -20.349 -20.349 531 2HB ALA 33 3HB ALA 33 -4.720 -21.898 -21.898 532 3HB ALA 33 2HB ALA 33 -4.655 -20.405 -20.405 533 H LEU 34 H LEU 34 -2.452 -20.652 -20.652 534 HA LEU 34 HA LEU 34 -1.993 -23.466 -23.466 535 1HB LEU 34 2HB LEU 34 -2.642 -20.993 -20.993 536 2HB LEU 34 1HB LEU 34 -1.820 -22.316 -22.316 537 HG LEU 34 HG LEU 34 -3.646 -23.823 -23.823 538 1HD1 LEU 34 3HD1 LEU 34 -4.441 -21.888 -21.888 539 2HD1 LEU 34 2HD1 LEU 34 -5.127 -21.184 -21.184 540 3HD1 LEU 34 1HD1 LEU 34 -5.706 -22.744 -22.744 541 1HD2 LEU 34 1HD2 LEU 34 -3.956 -21.915 -21.915 542 2HD2 LEU 34 3HD2 LEU 34 -3.733 -23.664 -23.664 543 3HD2 LEU 34 2HD2 LEU 34 -5.292 -22.981 -22.981 544 1HN NH2 35 1HT LEU 34 0.150 -24.038 -24.038 545 2HN NH2 35 2HT LEU 34 1.506 -23.192 -23.192 Start of MODEL 34 1 1H ACE 2 1HA ACE 2 2.844 29.189 29.189 2 2H ACE 2 2HA ACE 2 2.770 29.410 29.410 3 3H ACE 2 3HA ACE 2 1.288 29.452 29.452 4 H CYS 3 H CYS 3 4.078 27.231 27.231 5 HA CYS 3 HA CYS 3 2.449 25.066 25.066 6 1HB CYS 3 2HB CYS 3 2.931 23.570 23.570 7 2HB CYS 3 1HB CYS 3 1.836 24.894 24.894 8 H GLY 4 H GLY 4 3.692 23.930 23.930 9 1HA GLY 4 2HA GLY 4 6.449 23.295 23.295 10 2HA GLY 4 1HA GLY 4 6.246 24.311 24.311 11 H GLY 5 H GLY 5 6.566 21.190 21.190 12 1HA GLY 5 2HA GLY 5 6.789 19.505 19.505 13 2HA GLY 5 1HA GLY 5 5.287 20.133 20.133 14 H VAL 6 H VAL 6 4.014 20.450 20.450 15 HA VAL 6 HA VAL 6 2.794 17.901 17.901 16 HB VAL 6 HB VAL 6 2.756 20.117 20.117 17 1HG1 VAL 6 3HG1 VAL 6 0.884 17.826 17.826 18 2HG1 VAL 6 2HG1 VAL 6 0.480 19.139 19.139 19 3HG1 VAL 6 1HG1 VAL 6 1.808 18.043 18.043 20 1HG2 VAL 6 3HG2 VAL 6 1.245 19.730 19.730 21 2HG2 VAL 6 2HG2 VAL 6 2.089 21.170 21.170 22 3HG2 VAL 6 1HG2 VAL 6 0.570 20.681 20.681 23 H GLN 7 H GLN 7 5.442 19.455 19.455 24 HA GLN 7 HA GLN 7 5.612 17.741 17.741 25 1HB GLN 7 2HB GLN 7 7.586 19.483 19.483 26 2HB GLN 7 1HB GLN 7 8.131 18.407 18.407 27 1HG GLN 7 2HG GLN 7 6.140 19.441 19.441 28 2HG GLN 7 1HG GLN 7 6.243 20.742 20.742 29 1HE2 GLN 7 2HE2 GLN 7 9.048 20.456 20.456 30 2HE2 GLN 7 1HE2 GLN 7 7.748 19.370 19.370 31 H ALA 8 H ALA 8 6.971 17.524 17.524 32 HA ALA 8 HA ALA 8 8.473 15.130 15.130 33 1HB ALA 8 1HB ALA 8 7.821 16.743 16.743 34 2HB ALA 8 3HB ALA 8 8.375 15.083 15.083 35 3HB ALA 8 2HB ALA 8 9.392 16.248 16.248 36 H GLU 9 H GLU 9 5.298 15.899 15.899 37 HA GLU 9 HA GLU 9 4.710 13.221 13.221 38 1HB GLU 9 2HB GLU 9 3.608 15.351 15.351 39 2HB GLU 9 1HB GLU 9 2.690 15.371 15.371 40 1HG GLU 9 2HG GLU 9 2.137 12.885 12.885 41 2HG GLU 9 1HG GLU 9 2.597 13.369 13.369 42 H GLU 10 H GLU 10 4.266 15.079 15.079 43 HA GLU 10 HA GLU 10 2.412 13.331 13.331 44 1HB GLU 10 2HB GLU 10 3.026 15.737 15.737 45 2HB GLU 10 1HB GLU 10 4.432 15.029 15.029 46 1HG GLU 10 2HG GLU 10 2.966 13.578 13.578 47 2HG GLU 10 1HG GLU 10 1.549 14.252 14.252 48 H GLN 11 H GLN 11 5.951 13.637 13.637 49 HA GLN 11 HA GLN 11 6.371 11.564 11.564 50 1HB GLN 11 2HB GLN 11 8.702 11.531 11.531 51 2HB GLN 11 1HB GLN 11 8.137 13.153 13.153 52 1HG GLN 11 2HG GLN 11 7.723 13.671 13.671 53 2HG GLN 11 1HG GLN 11 7.969 11.993 11.993 54 1HE2 GLN 11 2HE2 GLN 11 11.388 12.552 12.552 55 2HE2 GLN 11 1HE2 GLN 11 9.969 11.736 11.736 56 H LYS 12 H LYS 12 5.869 11.549 11.549 57 HA LYS 12 HA LYS 12 6.801 8.895 8.895 58 1HB LYS 12 2HB LYS 12 5.059 10.819 10.819 59 2HB LYS 12 1HB LYS 12 5.244 9.154 9.154 60 1HG LYS 12 2HG LYS 12 7.660 9.411 9.411 61 2HG LYS 12 1HG LYS 12 7.558 11.028 11.028 62 1HD LYS 12 2HD LYS 12 7.602 11.627 11.627 63 2HD LYS 12 1HD LYS 12 5.866 11.360 11.360 64 1HE LYS 12 2HE LYS 12 6.372 10.074 10.074 65 2HE LYS 12 1HE LYS 12 6.476 8.875 8.875 66 1HZ LYS 12 3HZ LYS 12 8.896 9.405 9.405 67 2HZ LYS 12 2HZ LYS 12 8.710 10.326 10.326 68 3HZ LYS 12 1HZ LYS 12 8.407 8.654 8.654 69 H LEU 13 H LEU 13 3.601 10.297 10.297 70 HA LEU 13 HA LEU 13 2.089 7.941 7.941 71 1HB LEU 13 2HB LEU 13 1.670 10.532 10.532 72 2HB LEU 13 1HB LEU 13 0.559 9.196 9.196 73 HG LEU 13 HG LEU 13 1.269 10.086 10.086 74 1HD1 LEU 13 3HD1 LEU 13 -0.771 11.168 11.168 75 2HD1 LEU 13 2HD1 LEU 13 -1.113 11.158 11.158 76 3HD1 LEU 13 1HD1 LEU 13 0.281 12.046 12.046 77 1HD2 LEU 13 1HD2 LEU 13 0.058 7.823 7.823 78 2HD2 LEU 13 3HD2 LEU 13 -0.374 8.624 8.624 79 3HD2 LEU 13 2HD2 LEU 13 -1.347 8.888 8.888 80 H ILE 14 H ILE 14 3.828 9.274 9.274 81 HA ILE 14 HA ILE 14 2.837 7.433 7.433 82 HB ILE 14 HB ILE 14 5.481 8.913 8.913 83 1HG1 ILE 14 2HG1 ILE 14 2.947 9.784 9.784 84 2HG1 ILE 14 1HG1 ILE 14 3.259 10.243 10.243 85 1HG2 ILE 14 1HG2 ILE 14 3.805 7.657 7.657 86 2HG2 ILE 14 3HG2 ILE 14 5.193 8.706 8.706 87 3HG2 ILE 14 2HG2 ILE 14 5.414 7.154 7.154 88 1HD1 ILE 14 2HD1 ILE 14 5.624 10.939 10.939 89 2HD1 ILE 14 1HD1 ILE 14 4.716 11.046 11.046 90 3HD1 ILE 14 3HD1 ILE 14 4.243 12.029 12.029 91 H SER 15 H SER 15 5.959 7.574 7.574 92 HA SER 15 HA SER 15 6.959 5.121 5.121 93 1HB SER 15 2HB SER 15 7.527 6.397 6.397 94 2HB SER 15 1HB SER 15 8.542 5.238 5.238 95 HG SER 15 HG SER 15 9.276 7.334 7.334 96 H GLU 16 H GLU 16 4.755 5.893 5.893 97 HA GLU 16 HA GLU 16 4.871 3.452 3.452 98 1HB GLU 16 2HB GLU 16 2.860 5.652 5.652 99 2HB GLU 16 1HB GLU 16 2.367 4.137 4.137 100 1HG GLU 16 2HG GLU 16 4.942 5.431 5.431 101 2HG GLU 16 1HG GLU 16 3.416 6.043 6.043 102 H GLU 17 H GLU 17 2.447 4.546 4.546 103 HA GLU 17 HA GLU 17 1.150 2.056 2.056 104 1HB GLU 17 2HB GLU 17 0.249 2.974 2.974 105 2HB GLU 17 1HB GLU 17 0.082 4.098 4.098 106 1HG GLU 17 2HG GLU 17 2.022 5.356 5.356 107 2HG GLU 17 1HG GLU 17 2.367 4.170 4.170 108 H ASP 18 H ASP 18 3.984 3.407 3.407 109 HA ASP 18 HA ASP 18 4.207 1.591 1.591 110 1HB ASP 18 2HB ASP 18 5.582 3.782 3.782 111 2HB ASP 18 1HB ASP 18 6.686 2.579 2.579 112 H LEU 19 H LEU 19 5.408 1.485 1.485 113 HA LEU 19 HA LEU 19 6.928 -0.883 -0.883 114 1HB LEU 19 2HB LEU 19 6.741 0.854 0.854 115 2HB LEU 19 1HB LEU 19 5.458 -0.217 -0.217 116 HG LEU 19 HG LEU 19 8.041 -1.458 -1.458 117 1HD1 LEU 19 1HD1 LEU 19 7.606 -0.041 -0.041 118 2HD1 LEU 19 3HD1 LEU 19 8.966 -1.100 -1.100 119 3HD1 LEU 19 2HD1 LEU 19 8.769 0.421 0.421 120 1HD2 LEU 19 2HD2 LEU 19 5.805 -1.990 -1.990 121 2HD2 LEU 19 1HD2 LEU 19 6.433 -3.033 -3.033 122 3HD2 LEU 19 3HD2 LEU 19 7.362 -2.792 -2.792 123 H LEU 20 H LEU 20 3.518 -0.303 -0.303 124 HA LEU 20 HA LEU 20 2.812 -2.944 -2.944 125 1HB LEU 20 2HB LEU 20 1.336 -0.533 -0.533 126 2HB LEU 20 1HB LEU 20 0.510 -2.089 -2.089 127 HG LEU 20 HG LEU 20 1.952 -1.310 -1.310 128 1HD1 LEU 20 3HD1 LEU 20 -0.797 -0.394 -0.394 129 2HD1 LEU 20 2HD1 LEU 20 -0.267 -0.384 -0.384 130 3HD1 LEU 20 1HD1 LEU 20 0.561 0.618 0.618 131 1HD2 LEU 20 2HD2 LEU 20 -0.249 -3.173 -3.173 132 2HD2 LEU 20 1HD2 LEU 20 1.179 -3.512 -3.512 133 3HD2 LEU 20 3HD2 LEU 20 -0.178 -2.627 -2.627 134 H ARG 21 H ARG 21 3.204 -1.334 -1.334 135 HA ARG 21 HA ARG 21 1.935 -3.290 -3.290 136 1HB ARG 21 2HB ARG 21 4.174 -1.373 -1.373 137 2HB ARG 21 1HB ARG 21 3.196 -2.273 -2.273 138 1HG ARG 21 2HG ARG 21 1.188 -1.159 -1.159 139 2HG ARG 21 1HG ARG 21 2.419 0.029 0.029 140 1HD ARG 21 2HD ARG 21 2.924 -0.167 -0.167 141 2HD ARG 21 1HD ARG 21 1.213 -0.581 -0.581 142 HE ARG 21 HE ARG 21 1.580 1.737 1.737 143 1HH1 ARG 21 1HH1 ARG 21 1.736 0.687 0.687 144 2HH1 ARG 21 2HH1 ARG 21 1.337 2.249 2.249 145 1HH2 ARG 21 1HH2 ARG 21 1.063 3.756 3.756 146 2HH2 ARG 21 2HH2 ARG 21 0.960 3.972 3.972 147 H LYS 22 H LYS 22 5.231 -2.903 -2.903 148 HA LYS 22 HA LYS 22 6.455 -4.935 -4.935 149 1HB LYS 22 2HB LYS 22 7.579 -3.168 -3.168 150 2HB LYS 22 1HB LYS 22 7.246 -4.266 -4.266 151 1HG LYS 22 2HG LYS 22 8.369 -6.083 -6.083 152 2HG LYS 22 1HG LYS 22 8.982 -4.747 -4.747 153 1HD LYS 22 2HD LYS 22 9.312 -4.576 -4.576 154 2HD LYS 22 1HD LYS 22 10.361 -5.685 -5.685 155 1HE LYS 22 2HE LYS 22 11.638 -3.789 -3.789 156 2HE LYS 22 1HE LYS 22 10.573 -3.537 -3.537 157 1HZ LYS 22 2HZ LYS 22 9.069 -2.384 -2.384 158 2HZ LYS 22 1HZ LYS 22 10.474 -2.286 -2.286 159 3HZ LYS 22 3HZ LYS 22 10.432 -1.549 -1.549 160 H ARG 23 H ARG 23 4.845 -4.997 -4.997 161 HA ARG 23 HA ARG 23 5.370 -7.705 -7.705 162 1HB ARG 23 2HB ARG 23 4.492 -5.976 -5.976 163 2HB ARG 23 1HB ARG 23 2.921 -6.131 -6.131 164 1HG ARG 23 2HG ARG 23 3.310 -8.710 -8.710 165 2HG ARG 23 1HG ARG 23 4.400 -8.124 -8.124 166 1HD ARG 23 2HD ARG 23 2.459 -6.623 -6.623 167 2HD ARG 23 1HD ARG 23 1.439 -7.613 -7.613 168 HE ARG 23 HE ARG 23 2.876 -9.361 -9.361 169 1HH1 ARG 23 1HH1 ARG 23 0.498 -6.816 -6.816 170 2HH1 ARG 23 2HH1 ARG 23 -0.184 -7.497 -7.497 171 1HH2 ARG 23 1HH2 ARG 23 1.958 -10.213 -10.213 172 2HH2 ARG 23 2HH2 ARG 23 0.635 -9.403 -9.403 173 H ARG 24 H ARG 24 2.930 -6.137 -6.137 174 HA ARG 24 HA ARG 24 1.100 -8.263 -8.263 175 1HB ARG 24 2HB ARG 24 1.047 -5.750 -5.750 176 2HB ARG 24 1HB ARG 24 1.646 -6.498 -6.498 177 1HG ARG 24 2HG ARG 24 -0.320 -7.597 -7.597 178 2HG ARG 24 1HG ARG 24 -0.628 -7.882 -7.882 179 1HD ARG 24 2HD ARG 24 -1.774 -5.927 -5.927 180 2HD ARG 24 1HD ARG 24 -0.725 -5.047 -5.047 181 HE ARG 24 HE ARG 24 -3.216 -6.292 -6.292 182 1HH1 ARG 24 1HH1 ARG 24 -0.029 -5.582 -5.582 183 2HH1 ARG 24 2HH1 ARG 24 -0.559 -5.579 -5.579 184 1HH2 ARG 24 1HH2 ARG 24 -3.865 -6.277 -6.277 185 2HH2 ARG 24 2HH2 ARG 24 -2.711 -5.971 -5.971 186 H GLU 25 H GLU 25 3.857 -7.335 -7.335 187 HA GLU 25 HA GLU 25 3.620 -9.478 -9.478 188 1HB GLU 25 2HB GLU 25 5.107 -7.283 -7.283 189 2HB GLU 25 1HB GLU 25 6.312 -8.362 -8.362 190 1HG GLU 25 2HG GLU 25 6.613 -8.502 -8.502 191 2HG GLU 25 1HG GLU 25 5.779 -9.983 -9.983 192 H GLN 26 H GLN 26 5.309 -9.133 -9.133 193 HA GLN 26 HA GLN 26 6.802 -11.536 -11.536 194 1HB GLN 26 2HB GLN 26 5.809 -9.864 -9.864 195 2HB GLN 26 1HB GLN 26 6.775 -11.320 -11.320 196 1HG GLN 26 2HG GLN 26 7.780 -9.336 -9.336 197 2HG GLN 26 1HG GLN 26 7.900 -8.898 -8.898 198 1HE2 GLN 26 1HE2 GLN 26 9.709 -9.696 -9.696 199 2HE2 GLN 26 2HE2 GLN 26 10.650 -11.007 -11.007 200 H LEU 27 H LEU 27 3.514 -10.795 -10.795 201 HA LEU 27 HA LEU 27 2.908 -13.229 -13.229 202 1HB LEU 27 2HB LEU 27 1.213 -11.169 -11.169 203 2HB LEU 27 1HB LEU 27 0.507 -12.631 -12.631 204 HG LEU 27 HG LEU 27 2.343 -10.899 -10.899 205 1HD1 LEU 27 1HD1 LEU 27 0.177 -9.769 -9.769 206 2HD1 LEU 27 3HD1 LEU 27 -0.605 -10.551 -10.551 207 3HD1 LEU 27 2HD1 LEU 27 0.692 -9.386 -9.386 208 1HD2 LEU 27 2HD2 LEU 27 0.204 -12.971 -12.971 209 2HD2 LEU 27 1HD2 LEU 27 1.882 -12.973 -12.973 210 3HD2 LEU 27 3HD2 LEU 27 0.720 -11.866 -11.866 211 H LYS 28 H LYS 28 2.507 -12.184 -12.184 212 HA LYS 28 HA LYS 28 1.311 -14.559 -14.559 213 1HB LYS 28 2HB LYS 28 2.817 -12.309 -12.309 214 2HB LYS 28 1HB LYS 28 2.402 -13.743 -13.743 215 1HG LYS 28 2HG LYS 28 0.275 -12.446 -12.446 216 2HG LYS 28 1HG LYS 28 0.721 -11.703 -11.703 217 1HD LYS 28 2HD LYS 28 0.489 -14.168 -14.168 218 2HD LYS 28 1HD LYS 28 -0.522 -14.384 -14.384 219 1HE LYS 28 2HE LYS 28 -2.081 -13.681 -13.681 220 2HE LYS 28 1HE LYS 28 -1.666 -12.168 -12.168 221 1HZ LYS 28 2HZ LYS 28 -0.248 -13.126 -13.126 222 2HZ LYS 28 1HZ LYS 28 -1.633 -12.143 -12.143 223 3HZ LYS 28 3HZ LYS 28 -0.232 -11.567 -11.567 224 H HIS 29 H HIS 29 4.648 -13.614 -13.614 225 HA HIS 29 HA HIS 29 5.843 -15.768 -15.768 226 1HB HIS 29 2HB HIS 29 6.910 -14.039 -14.039 227 2HB HIS 29 1HB HIS 29 7.881 -15.194 -15.194 228 HD1 HIS 29 HD1 HIS 29 6.898 -14.718 -14.718 229 HD2 HIS 29 HD2 HIS 29 7.680 -11.606 -11.606 230 HE1 HIS 29 HE1 HIS 29 7.318 -12.657 -12.657 231 H LYS 30 H LYS 30 4.671 -15.345 -15.345 232 HA LYS 30 HA LYS 30 5.851 -17.712 -17.712 233 1HB LYS 30 2HB LYS 30 3.669 -15.847 -15.847 234 2HB LYS 30 1HB LYS 30 3.885 -17.387 -17.387 235 1HG LYS 30 2HG LYS 30 6.282 -16.816 -16.816 236 2HG LYS 30 1HG LYS 30 5.996 -15.243 -15.243 237 1HD LYS 30 2HD LYS 30 4.170 -14.883 -14.883 238 2HD LYS 30 1HD LYS 30 4.785 -16.320 -16.320 239 1HE LYS 30 2HE LYS 30 6.785 -14.248 -14.248 240 2HE LYS 30 1HE LYS 30 5.693 -13.854 -13.854 241 1HZ LYS 30 2HZ LYS 30 6.315 -16.184 -16.184 242 2HZ LYS 30 1HZ LYS 30 7.650 -16.049 -16.049 243 3HZ LYS 30 3HZ LYS 30 7.432 -14.921 -14.921 244 H LEU 31 H LEU 31 2.870 -16.986 -16.986 245 HA LEU 31 HA LEU 31 1.515 -19.420 -19.420 246 1HB LEU 31 2HB LEU 31 0.767 -17.100 -17.100 247 2HB LEU 31 1HB LEU 31 0.986 -18.119 -18.119 248 HG LEU 31 HG LEU 31 -1.331 -18.261 -18.261 249 1HD1 LEU 31 2HD1 LEU 31 0.132 -20.337 -20.337 250 2HD1 LEU 31 1HD1 LEU 31 -0.171 -20.881 -20.881 251 3HD1 LEU 31 3HD1 LEU 31 -1.524 -20.555 -20.555 252 1HD2 LEU 31 1HD2 LEU 31 -0.469 -17.837 -17.837 253 2HD2 LEU 31 3HD2 LEU 31 -1.930 -18.787 -18.787 254 3HD2 LEU 31 2HD2 LEU 31 -0.401 -19.599 -19.599 255 H GLU 32 H GLU 32 3.717 -18.399 -18.399 256 HA GLU 32 HA GLU 32 3.485 -20.940 -20.940 257 1HB GLU 32 2HB GLU 32 5.254 -19.987 -19.987 258 2HB GLU 32 1HB GLU 32 3.823 -18.963 -18.963 259 1HG GLU 32 2HG GLU 32 4.908 -17.445 -17.445 260 2HG GLU 32 1HG GLU 32 6.230 -18.571 -18.571 261 H GLN 33 H GLN 33 5.617 -19.391 -19.391 262 HA GLN 33 HA GLN 33 7.761 -21.299 -21.299 263 1HB GLN 33 2HB GLN 33 8.038 -18.917 -18.917 264 2HB GLN 33 1HB GLN 33 7.309 -19.458 -19.458 265 1HG GLN 33 2HG GLN 33 9.577 -19.771 -19.771 266 2HG GLN 33 1HG GLN 33 9.112 -21.367 -21.367 267 1HE2 GLN 33 2HE2 GLN 33 11.287 -18.931 -18.931 268 2HE2 GLN 33 1HE2 GLN 33 10.292 -18.221 -18.221 269 H LEU 34 H LEU 34 5.679 -20.534 -20.534 270 HA LEU 34 HA LEU 34 5.542 -23.427 -23.427 271 1HB LEU 34 2HB LEU 34 6.268 -21.178 -21.178 272 2HB LEU 34 1HB LEU 34 5.595 -22.695 -22.695 273 HG LEU 34 HG LEU 34 7.869 -22.850 -22.850 274 1HD1 LEU 34 3HD1 LEU 34 8.081 -21.979 -21.979 275 2HD1 LEU 34 2HD1 LEU 34 9.424 -22.723 -22.723 276 3HD1 LEU 34 1HD1 LEU 34 8.760 -21.185 -21.185 277 1HD2 LEU 34 3HD2 LEU 34 6.559 -24.802 -24.802 278 2HD2 LEU 34 2HD2 LEU 34 8.317 -24.880 -24.880 279 3HD2 LEU 34 1HD2 LEU 34 7.365 -24.381 -24.381 280 1HN NH2 35 1HT LEU 34 3.343 -23.666 -23.666 281 2HN NH2 35 2HT LEU 34 2.079 -22.813 -22.813 282 1H ACE 2 1HA ACE 2 2.727 20.201 20.201 283 2H ACE 2 2HA ACE 2 4.113 21.248 21.248 284 3H ACE 2 3HA ACE 2 2.783 21.185 21.185 285 H CYS 3 H CYS 3 2.188 21.150 21.150 286 HA CYS 3 HA CYS 3 1.129 22.627 22.627 287 1HB CYS 3 2HB CYS 3 2.389 24.705 24.705 288 2HB CYS 3 1HB CYS 3 1.681 25.015 25.015 289 H GLY 4 H GLY 4 -0.250 21.582 21.582 290 1HA GLY 4 2HA GLY 4 -2.379 23.614 23.614 291 2HA GLY 4 1HA GLY 4 -1.766 22.900 22.900 292 H GLY 5 H GLY 5 -2.363 21.403 21.403 293 1HA GLY 5 2HA GLY 5 -4.781 20.237 20.237 294 2HA GLY 5 1HA GLY 5 -3.801 19.219 19.219 295 H MET 6 H MET 6 -3.632 20.696 20.696 296 HA MET 6 HA MET 6 -1.807 18.816 18.816 297 1HB MET 6 2HB MET 6 -2.371 21.075 21.075 298 2HB MET 6 1HB MET 6 -3.880 20.367 20.367 299 1HG MET 6 2HG MET 6 -2.599 18.654 18.654 300 2HG MET 6 1HG MET 6 -1.093 19.379 19.379 301 1HE MET 6 1HE MET 6 -0.758 18.947 18.947 302 2HE MET 6 3HE MET 6 -0.096 20.511 20.511 303 3HE MET 6 2HE MET 6 -1.427 19.789 19.789 304 H ARG 7 H ARG 7 -5.272 19.163 19.163 305 HA ARG 7 HA ARG 7 -5.413 16.503 16.503 306 1HB ARG 7 2HB ARG 7 -6.869 18.662 18.662 307 2HB ARG 7 1HB ARG 7 -7.879 17.999 17.999 308 1HG ARG 7 2HG ARG 7 -8.382 16.072 16.072 309 2HG ARG 7 1HG ARG 7 -6.919 16.176 16.176 310 1HD ARG 7 2HD ARG 7 -8.901 16.746 16.746 311 2HD ARG 7 1HD ARG 7 -7.835 18.138 18.138 312 HE ARG 7 HE ARG 7 -9.540 19.219 19.219 313 1HH1 ARG 7 1HH1 ARG 7 -10.119 15.768 15.768 314 2HH1 ARG 7 2HH1 ARG 7 -11.664 15.932 15.932 315 1HH2 ARG 7 1HH2 ARG 7 -11.558 19.388 19.388 316 2HH2 ARG 7 2HH2 ARG 7 -12.473 17.963 17.963 317 H ARG 8 H ARG 8 -6.146 18.020 18.020 318 HA ARG 8 HA ARG 8 -7.783 16.042 16.042 319 1HB ARG 8 2HB ARG 8 -5.932 18.115 18.115 320 2HB ARG 8 1HB ARG 8 -6.624 16.901 16.901 321 1HG ARG 8 2HG ARG 8 -8.482 18.255 18.255 322 2HG ARG 8 1HG ARG 8 -7.892 19.201 19.201 323 1HD ARG 8 2HD ARG 8 -9.172 16.467 16.467 324 2HD ARG 8 1HD ARG 8 -10.018 17.988 17.988 325 HE ARG 8 HE ARG 8 -7.642 17.734 17.734 326 1HH1 ARG 8 1HH1 ARG 8 -11.036 16.912 16.912 327 2HH1 ARG 8 2HH1 ARG 8 -11.232 16.745 16.745 328 1HH2 ARG 8 1HH2 ARG 8 -7.941 17.505 17.505 329 2HH2 ARG 8 2HH2 ARG 8 -9.496 17.077 17.077 330 H LYS 9 H LYS 9 -4.247 16.442 16.442 331 HA LYS 9 HA LYS 9 -3.829 14.001 14.001 332 1HB LYS 9 2HB LYS 9 -2.279 16.111 16.111 333 2HB LYS 9 1HB LYS 9 -1.685 15.257 15.257 334 1HG LYS 9 2HG LYS 9 -0.269 14.404 14.404 335 2HG LYS 9 1HG LYS 9 -1.564 13.207 13.207 336 1HD LYS 9 2HD LYS 9 -1.220 13.767 13.767 337 2HD LYS 9 1HD LYS 9 -2.653 14.682 14.682 338 1HE LYS 9 2HE LYS 9 -1.483 16.416 16.416 339 2HE LYS 9 1HE LYS 9 -0.744 16.476 16.476 340 1HZ LYS 9 1HZ LYS 9 0.968 14.919 14.919 341 2HZ LYS 9 3HZ LYS 9 0.310 15.111 15.111 342 3HZ LYS 9 2HZ LYS 9 0.985 16.446 16.446 343 H ASN 10 H ASN 10 -3.534 14.973 14.973 344 HA ASN 10 HA ASN 10 -2.508 12.545 12.545 345 1HB ASN 10 2HB ASN 10 -3.935 14.885 14.885 346 2HB ASN 10 1HB ASN 10 -3.836 13.409 13.409 347 1HD2 ASN 10 2HD2 ASN 10 -0.507 15.666 15.666 348 2HD2 ASN 10 1HD2 ASN 10 -1.981 16.083 16.083 349 H ASP 11 H ASP 11 -5.806 13.645 13.645 350 HA ASP 11 HA ASP 11 -7.173 11.543 11.543 351 1HB ASP 11 2HB ASP 11 -8.224 13.663 13.663 352 2HB ASP 11 1HB ASP 11 -8.089 13.010 13.010 353 H THR 12 H THR 12 -6.330 11.949 11.949 354 HA THR 12 HA THR 12 -7.240 9.410 9.410 355 HB THR 12 HB THR 12 -5.526 9.816 9.816 356 HG1 THR 12 HG1 THR 12 -4.178 11.266 11.266 357 1HG2 THR 12 1HG2 THR 12 -7.896 11.518 11.518 358 2HG2 THR 12 3HG2 THR 12 -6.989 11.852 11.852 359 3HG2 THR 12 2HG2 THR 12 -7.753 10.278 10.278 360 H HIS 13 H HIS 13 -4.221 10.499 10.499 361 HA HIS 13 HA HIS 13 -2.646 8.226 8.226 362 1HB HIS 13 2HB HIS 13 -2.487 10.405 10.405 363 2HB HIS 13 1HB HIS 13 -1.417 9.008 9.008 364 HD1 HIS 13 HD1 HIS 13 -0.474 8.421 8.421 365 HD2 HIS 13 HD2 HIS 13 -1.138 12.359 12.359 366 HE1 HIS 13 HE1 HIS 13 0.881 9.880 9.880 367 H GLN 14 H GLN 14 -4.625 9.066 9.066 368 HA GLN 14 HA GLN 14 -4.048 6.798 6.798 369 1HB GLN 14 2HB GLN 14 -5.291 8.925 8.925 370 2HB GLN 14 1HB GLN 14 -6.724 8.190 8.190 371 1HG GLN 14 2HG GLN 14 -6.884 6.573 6.573 372 2HG GLN 14 1HG GLN 14 -5.137 6.486 6.486 373 1HE2 GLN 14 2HE2 GLN 14 -7.139 8.478 8.478 374 2HE2 GLN 14 1HE2 GLN 14 -7.707 7.169 7.169 375 H GLN 15 H GLN 15 -6.258 7.297 7.297 376 HA GLN 15 HA GLN 15 -7.791 4.913 4.913 377 1HB GLN 15 2HB GLN 15 -7.396 6.716 6.716 378 2HB GLN 15 1HB GLN 15 -8.447 5.300 5.300 379 1HG GLN 15 2HG GLN 15 -8.761 7.272 7.272 380 2HG GLN 15 1HG GLN 15 -9.422 7.674 7.674 381 1HE2 GLN 15 2HE2 GLN 15 -11.899 5.081 5.081 382 2HE2 GLN 15 1HE2 GLN 15 -10.962 6.021 6.021 383 H ASP 16 H ASP 16 -4.929 5.745 5.745 384 HA ASP 16 HA ASP 16 -4.716 3.390 3.390 385 1HB ASP 16 2HB ASP 16 -3.296 5.658 5.658 386 2HB ASP 16 1HB ASP 16 -2.212 4.647 4.647 387 H ILE 17 H ILE 17 -3.383 4.202 4.202 388 HA ILE 17 HA ILE 17 -1.999 1.771 1.771 389 HB ILE 17 HB ILE 17 -2.950 4.010 4.010 390 1HG1 ILE 17 2HG1 ILE 17 -0.376 3.562 3.562 391 2HG1 ILE 17 1HG1 ILE 17 -0.403 2.813 2.813 392 1HG2 ILE 17 3HG2 ILE 17 -2.215 1.254 1.254 393 2HG2 ILE 17 2HG2 ILE 17 -1.741 2.666 2.666 394 3HG2 ILE 17 1HG2 ILE 17 -3.445 2.358 2.358 395 1HD1 ILE 17 1HD1 ILE 17 -1.610 4.992 4.992 396 2HD1 ILE 17 3HD1 ILE 17 -0.981 5.673 5.673 397 3HD1 ILE 17 2HD1 ILE 17 0.130 5.054 5.054 398 H ASP 18 H ASP 18 -4.928 2.800 2.800 399 HA ASP 18 HA ASP 18 -5.682 0.420 0.420 400 1HB ASP 18 2HB ASP 18 -7.171 2.846 2.846 401 2HB ASP 18 1HB ASP 18 -8.127 1.411 1.411 402 H ASP 19 H ASP 19 -6.045 1.393 1.393 403 HA ASP 19 HA ASP 19 -7.904 -0.694 -0.694 404 1HB ASP 19 2HB ASP 19 -7.664 1.447 1.447 405 2HB ASP 19 1HB ASP 19 -6.089 0.879 0.879 406 H LEU 20 H LEU 20 -4.412 -0.259 -0.259 407 HA LEU 20 HA LEU 20 -3.854 -2.668 -2.668 408 1HB LEU 20 2HB LEU 20 -2.131 -0.877 -0.877 409 2HB LEU 20 1HB LEU 20 -1.511 -2.296 -2.296 410 HG LEU 20 HG LEU 20 -3.064 -0.170 -0.170 411 1HD1 LEU 20 2HD1 LEU 20 -0.882 0.576 0.576 412 2HD1 LEU 20 1HD1 LEU 20 -0.073 -0.189 -0.189 413 3HD1 LEU 20 3HD1 LEU 20 -1.189 1.151 1.151 414 1HD2 LEU 20 1HD2 LEU 20 -2.559 -2.491 -2.491 415 2HD2 LEU 20 3HD2 LEU 20 -2.027 -1.123 -1.123 416 3HD2 LEU 20 2HD2 LEU 20 -0.862 -2.014 -2.014 417 H LYS 21 H LYS 21 -4.019 -1.767 -1.767 418 HA LYS 21 HA LYS 21 -2.979 -4.153 -4.153 419 1HB LYS 21 2HB LYS 21 -4.820 -2.021 -2.021 420 2HB LYS 21 1HB LYS 21 -4.480 -3.466 -3.466 421 1HG LYS 21 2HG LYS 21 -2.021 -2.995 -2.995 422 2HG LYS 21 1HG LYS 21 -2.470 -1.455 -1.455 423 1HD LYS 21 2HD LYS 21 -3.330 -0.598 -0.598 424 2HD LYS 21 1HD LYS 21 -3.576 -2.200 -2.200 425 1HE LYS 21 2HE LYS 21 -0.917 -2.310 -2.310 426 2HE LYS 21 1HE LYS 21 -1.088 -0.560 -0.560 427 1HZ LYS 21 3HZ LYS 21 -2.402 -2.394 -2.394 428 2HZ LYS 21 2HZ LYS 21 -0.792 -1.904 -1.904 429 3HZ LYS 21 1HZ LYS 21 -2.038 -0.750 -0.750 430 H ARG 22 H ARG 22 -6.295 -3.175 -3.175 431 HA ARG 22 HA ARG 22 -7.581 -5.505 -5.505 432 1HB ARG 22 2HB ARG 22 -8.661 -3.287 -3.287 433 2HB ARG 22 1HB ARG 22 -8.542 -3.877 -3.877 434 1HG ARG 22 2HG ARG 22 -10.719 -4.504 -4.504 435 2HG ARG 22 1HG ARG 22 -9.747 -5.976 -5.976 436 1HD ARG 22 2HD ARG 22 -9.462 -5.943 -5.943 437 2HD ARG 22 1HD ARG 22 -9.945 -4.254 -4.254 438 HE ARG 22 HE ARG 22 -12.057 -5.916 -5.916 439 1HH1 ARG 22 1HH1 ARG 22 -10.437 -4.870 -4.870 440 2HH1 ARG 22 2HH1 ARG 22 -11.817 -5.152 -5.152 441 1HH2 ARG 22 1HH2 ARG 22 -13.833 -6.271 -6.271 442 2HH2 ARG 22 2HH2 ARG 22 -13.725 -5.938 -5.938 443 H GLN 23 H GLN 23 -6.025 -4.715 -4.715 444 HA GLN 23 HA GLN 23 -6.956 -7.036 -7.036 445 1HB GLN 23 2HB GLN 23 -5.895 -4.751 -4.751 446 2HB GLN 23 1HB GLN 23 -4.409 -5.697 -5.697 447 1HG GLN 23 2HG GLN 23 -6.896 -6.741 -6.741 448 2HG GLN 23 1HG GLN 23 -5.682 -5.791 -5.791 449 1HE2 GLN 23 2HE2 GLN 23 -5.021 -9.675 -9.675 450 2HE2 GLN 23 1HE2 GLN 23 -6.544 -8.935 -8.935 451 H ASN 24 H ASN 24 -3.848 -6.136 -6.136 452 HA ASN 24 HA ASN 24 -2.599 -8.650 -8.650 453 1HB ASN 24 2HB ASN 24 -1.999 -6.250 -6.250 454 2HB ASN 24 1HB ASN 24 -1.154 -7.753 -7.753 455 1HD2 ASN 24 2HD2 ASN 24 0.690 -5.797 -5.797 456 2HD2 ASN 24 1HD2 ASN 24 0.096 -5.354 -5.354 457 H ALA 25 H ALA 25 -4.588 -7.361 -7.361 458 HA ALA 25 HA ALA 25 -4.051 -9.319 -9.319 459 1HB ALA 25 2HB ALA 25 -6.341 -7.448 -7.448 460 2HB ALA 25 1HB ALA 25 -6.480 -8.684 -8.684 461 3HB ALA 25 3HB ALA 25 -5.205 -7.470 -7.470 462 H LEU 26 H LEU 26 -6.212 -9.246 -9.246 463 HA LEU 26 HA LEU 26 -7.663 -11.621 -11.621 464 1HB LEU 26 2HB LEU 26 -8.239 -9.658 -9.658 465 2HB LEU 26 1HB LEU 26 -7.466 -10.762 -10.762 466 HG LEU 26 HG LEU 26 -8.975 -12.585 -12.585 467 1HD1 LEU 26 1HD1 LEU 26 -9.899 -10.284 -10.284 468 2HD1 LEU 26 3HD1 LEU 26 -11.116 -11.428 -11.428 469 3HD1 LEU 26 2HD1 LEU 26 -9.767 -11.991 -11.991 470 1HD2 LEU 26 2HD2 LEU 26 -9.882 -10.131 -10.131 471 2HD2 LEU 26 1HD2 LEU 26 -9.805 -11.798 -11.798 472 3HD2 LEU 26 3HD2 LEU 26 -11.125 -11.286 -11.286 473 H LEU 27 H LEU 27 -4.925 -10.872 -10.872 474 HA LEU 27 HA LEU 27 -4.640 -13.424 -13.424 475 1HB LEU 27 2HB LEU 27 -2.773 -11.116 -11.116 476 2HB LEU 27 1HB LEU 27 -2.156 -12.645 -12.645 477 HG LEU 27 HG LEU 27 -4.563 -11.301 -11.301 478 1HD1 LEU 27 3HD1 LEU 27 -1.654 -10.677 -10.677 479 2HD1 LEU 27 2HD1 LEU 27 -2.670 -10.654 -10.654 480 3HD1 LEU 27 1HD1 LEU 27 -3.046 -9.597 -9.597 481 1HD2 LEU 27 2HD2 LEU 27 -4.029 -13.711 -13.711 482 2HD2 LEU 27 1HD2 LEU 27 -3.976 -12.679 -12.679 483 3HD2 LEU 27 3HD2 LEU 27 -2.477 -13.188 -13.188 484 H GLU 28 H GLU 28 -2.991 -11.963 -11.963 485 HA GLU 28 HA GLU 28 -1.433 -14.186 -14.186 486 1HB GLU 28 2HB GLU 28 -1.174 -11.876 -11.876 487 2HB GLU 28 1HB GLU 28 -2.631 -12.143 -12.143 488 1HG GLU 28 2HG GLU 28 -1.115 -12.865 -12.865 489 2HG GLU 28 1HG GLU 28 -1.261 -14.375 -14.375 490 H GLN 29 H GLN 29 -4.691 -13.221 -13.221 491 HA GLN 29 HA GLN 29 -5.181 -15.201 -15.201 492 1HB GLN 29 2HB GLN 29 -6.901 -13.553 -13.553 493 2HB GLN 29 1HB GLN 29 -7.641 -14.938 -14.938 494 1HG GLN 29 2HG GLN 29 -6.341 -13.926 -13.926 495 2HG GLN 29 1HG GLN 29 -6.520 -12.436 -12.436 496 1HE2 GLN 29 2HE2 GLN 29 -9.612 -13.473 -13.473 497 2HE2 GLN 29 1HE2 GLN 29 -7.976 -13.753 -13.753 498 H GLN 30 H GLN 30 -5.208 -15.369 -15.369 499 HA GLN 30 HA GLN 30 -6.380 -18.041 -18.041 500 1HB GLN 30 2HB GLN 30 -6.651 -16.128 -16.128 501 2HB GLN 30 1HB GLN 30 -5.136 -16.790 -16.790 502 1HG GLN 30 2HG GLN 30 -6.096 -18.938 -18.938 503 2HG GLN 30 1HG GLN 30 -7.515 -18.547 -18.547 504 1HE2 GLN 30 2HE2 GLN 30 -7.856 -17.991 -17.991 505 2HE2 GLN 30 1HE2 GLN 30 -6.863 -19.130 -19.130 506 H VAL 31 H VAL 31 -3.273 -16.456 -16.456 507 HA VAL 31 HA VAL 31 -1.833 -18.743 -18.743 508 HB VAL 31 HB VAL 31 -0.785 -16.306 -16.306 509 1HG1 VAL 31 3HG1 VAL 31 0.484 -18.538 -18.538 510 2HG1 VAL 31 2HG1 VAL 31 1.252 -16.951 -16.951 511 3HG1 VAL 31 1HG1 VAL 31 0.970 -17.863 -17.863 512 1HG2 VAL 31 3HG2 VAL 31 -2.131 -16.356 -16.356 513 2HG2 VAL 31 2HG2 VAL 31 -0.993 -15.111 -15.111 514 3HG2 VAL 31 1HG2 VAL 31 -0.439 -16.455 -16.455 515 H ARG 32 H ARG 32 -2.658 -17.440 -17.440 516 HA ARG 32 HA ARG 32 -0.878 -19.019 -19.019 517 1HB ARG 32 2HB ARG 32 -3.347 -17.439 -17.439 518 2HB ARG 32 1HB ARG 32 -2.843 -18.622 -18.622 519 1HG ARG 32 2HG ARG 32 -0.531 -17.592 -17.592 520 2HG ARG 32 1HG ARG 32 -1.221 -16.307 -16.307 521 1HD ARG 32 2HD ARG 32 -1.178 -15.617 -15.617 522 2HD ARG 32 1HD ARG 32 -2.840 -15.799 -15.799 523 HE ARG 32 HE ARG 32 -1.796 -18.192 -18.192 524 1HH1 ARG 32 1HH1 ARG 32 -3.276 -15.081 -15.081 525 2HH1 ARG 32 2HH1 ARG 32 -3.939 -15.570 -15.570 526 1HH2 ARG 32 1HH2 ARG 32 -2.681 -18.790 -18.790 527 2HH2 ARG 32 2HH2 ARG 32 -3.607 -17.651 -17.651 528 H ALA 33 H ALA 33 -4.165 -19.532 -19.532 529 HA ALA 33 HA ALA 33 -4.719 -21.907 -21.907 530 1HB ALA 33 1HB ALA 33 -6.305 -20.414 -20.414 531 2HB ALA 33 3HB ALA 33 -5.769 -21.418 -21.418 532 3HB ALA 33 2HB ALA 33 -6.582 -22.155 -22.155 533 H LEU 34 H LEU 34 -3.325 -21.352 -21.352 534 HA LEU 34 HA LEU 34 -2.968 -24.152 -24.152 535 1HB LEU 34 2HB LEU 34 -2.133 -21.593 -21.593 536 2HB LEU 34 1HB LEU 34 -1.349 -23.098 -23.098 537 HG LEU 34 HG LEU 34 -3.293 -22.605 -22.605 538 1HD1 LEU 34 1HD1 LEU 34 -2.622 -25.002 -25.002 539 2HD1 LEU 34 3HD1 LEU 34 -4.277 -24.893 -24.893 540 3HD1 LEU 34 2HD1 LEU 34 -3.960 -24.796 -24.796 541 1HD2 LEU 34 2HD2 LEU 34 -4.486 -21.551 -21.551 542 2HD2 LEU 34 1HD2 LEU 34 -5.411 -22.164 -22.164 543 3HD2 LEU 34 3HD2 LEU 34 -5.195 -23.164 -23.164 544 1HN NH2 35 1HT LEU 34 -1.521 -25.288 -25.288 545 2HN NH2 35 2HT LEU 34 0.047 -24.762 -24.762 Start of MODEL 35 1 1H ACE 2 1HA ACE 2 -2.348 25.357 25.357 2 2H ACE 2 2HA ACE 2 -2.565 24.703 24.703 3 3H ACE 2 3HA ACE 2 -2.931 23.707 23.707 4 H CYS 3 H CYS 3 -0.149 25.835 25.835 5 HA CYS 3 HA CYS 3 1.616 23.500 23.500 6 1HB CYS 3 2HB CYS 3 1.849 26.405 26.405 7 2HB CYS 3 1HB CYS 3 3.321 25.486 25.486 8 H GLY 4 H GLY 4 2.574 22.726 22.726 9 1HA GLY 4 2HA GLY 4 3.929 24.408 24.408 10 2HA GLY 4 1HA GLY 4 2.460 23.717 23.717 11 H GLY 5 H GLY 5 2.345 21.525 21.525 12 1HA GLY 5 2HA GLY 5 4.938 20.105 20.105 13 2HA GLY 5 1HA GLY 5 3.657 19.803 19.803 14 H VAL 6 H VAL 6 3.181 20.244 20.244 15 HA VAL 6 HA VAL 6 1.696 17.785 17.785 16 HB VAL 6 HB VAL 6 2.644 19.566 19.566 17 1HG1 VAL 6 1HG1 VAL 6 0.669 17.325 17.325 18 2HG1 VAL 6 3HG1 VAL 6 0.344 18.602 18.602 19 3HG1 VAL 6 2HG1 VAL 6 1.813 17.635 17.635 20 1HG2 VAL 6 2HG2 VAL 6 0.342 19.783 19.783 21 2HG2 VAL 6 1HG2 VAL 6 1.415 21.051 21.051 22 3HG2 VAL 6 3HG2 VAL 6 0.167 20.386 20.386 23 H GLN 7 H GLN 7 4.876 18.927 18.927 24 HA GLN 7 HA GLN 7 5.611 16.709 16.709 25 1HB GLN 7 2HB GLN 7 7.135 18.824 18.824 26 2HB GLN 7 1HB GLN 7 8.002 17.450 17.450 27 1HG GLN 7 2HG GLN 7 7.577 18.087 18.087 28 2HG GLN 7 1HG GLN 7 6.007 18.784 18.784 29 1HE2 GLN 7 2HE2 GLN 7 7.439 21.944 21.944 30 2HE2 GLN 7 1HE2 GLN 7 6.181 20.872 20.872 31 H ALA 8 H ALA 8 5.918 17.354 17.354 32 HA ALA 8 HA ALA 8 7.448 15.053 15.053 33 1HB ALA 8 1HB ALA 8 5.529 16.655 16.655 34 2HB ALA 8 3HB ALA 8 6.654 15.443 15.443 35 3HB ALA 8 2HB ALA 8 7.268 16.914 16.914 36 H GLU 9 H GLU 9 3.951 15.698 15.698 37 HA GLU 9 HA GLU 9 3.207 13.117 13.117 38 1HB GLU 9 2HB GLU 9 1.702 15.294 15.294 39 2HB GLU 9 1HB GLU 9 0.943 13.763 13.763 40 1HG GLU 9 2HG GLU 9 2.001 14.298 14.298 41 2HG GLU 9 1HG GLU 9 1.944 15.957 15.957 42 H GLU 10 H GLU 10 3.785 14.474 14.474 43 HA GLU 10 HA GLU 10 2.712 12.214 12.214 44 1HB GLU 10 2HB GLU 10 3.144 14.724 14.724 45 2HB GLU 10 1HB GLU 10 4.695 14.045 14.045 46 1HG GLU 10 2HG GLU 10 3.518 13.545 13.545 47 2HG GLU 10 1HG GLU 10 3.062 12.128 12.128 48 H GLN 11 H GLN 11 5.845 13.216 13.216 49 HA GLN 11 HA GLN 11 7.475 11.435 11.435 50 1HB GLN 11 2HB GLN 11 7.743 12.960 12.960 51 2HB GLN 11 1HB GLN 11 8.868 11.626 11.626 52 1HG GLN 11 2HG GLN 11 9.367 12.611 12.611 53 2HG GLN 11 1HG GLN 11 8.405 14.014 14.014 54 1HE2 GLN 11 2HE2 GLN 11 12.124 13.495 13.495 55 2HE2 GLN 11 1HE2 GLN 11 11.413 12.262 12.262 56 H LYS 12 H LYS 12 5.512 11.025 11.025 57 HA LYS 12 HA LYS 12 6.547 8.337 8.337 58 1HB LYS 12 2HB LYS 12 4.757 10.225 10.225 59 2HB LYS 12 1HB LYS 12 4.526 8.500 8.500 60 1HG LYS 12 2HG LYS 12 6.559 8.257 8.257 61 2HG LYS 12 1HG LYS 12 7.334 9.480 9.480 62 1HD LYS 12 2HD LYS 12 5.211 10.422 10.422 63 2HD LYS 12 1HD LYS 12 6.744 9.925 9.925 64 1HE LYS 12 2HE LYS 12 6.881 11.677 11.677 65 2HE LYS 12 1HE LYS 12 6.342 12.421 12.421 66 1HZ LYS 12 2HZ LYS 12 8.774 10.743 10.743 67 2HZ LYS 12 1HZ LYS 12 8.817 12.413 12.413 68 3HZ LYS 12 3HZ LYS 12 8.322 11.846 11.846 69 H LEU 13 H LEU 13 3.575 9.926 9.926 70 HA LEU 13 HA LEU 13 1.927 7.654 7.654 71 1HB LEU 13 2HB LEU 13 1.941 10.348 10.348 72 2HB LEU 13 1HB LEU 13 0.902 9.104 9.104 73 HG LEU 13 HG LEU 13 0.918 9.733 9.733 74 1HD1 LEU 13 2HD1 LEU 13 -0.540 11.039 11.039 75 2HD1 LEU 13 1HD1 LEU 13 -1.346 10.874 10.874 76 3HD1 LEU 13 3HD1 LEU 13 0.164 11.776 11.776 77 1HD2 LEU 13 1HD2 LEU 13 -0.070 7.575 7.575 78 2HD2 LEU 13 3HD2 LEU 13 -0.873 8.290 8.290 79 3HD2 LEU 13 2HD2 LEU 13 -1.432 8.670 8.670 80 H ILE 14 H ILE 14 4.216 9.055 9.055 81 HA ILE 14 HA ILE 14 3.591 7.181 7.181 82 HB ILE 14 HB ILE 14 5.999 8.993 8.993 83 1HG1 ILE 14 2HG1 ILE 14 3.568 9.447 9.447 84 2HG1 ILE 14 1HG1 ILE 14 3.643 10.034 10.034 85 1HG2 ILE 14 2HG2 ILE 14 4.960 7.281 7.281 86 2HG2 ILE 14 1HG2 ILE 14 5.900 8.733 8.733 87 3HG2 ILE 14 3HG2 ILE 14 6.609 7.426 7.426 88 1HD1 ILE 14 1HD1 ILE 14 5.738 11.252 11.252 89 2HD1 ILE 14 3HD1 ILE 14 5.597 10.709 10.709 90 3HD1 ILE 14 2HD1 ILE 14 4.383 11.792 11.792 91 H SER 15 H SER 15 6.266 7.589 7.589 92 HA SER 15 HA SER 15 7.816 5.407 5.407 93 1HB SER 15 2HB SER 15 8.753 7.019 7.019 94 2HB SER 15 1HB SER 15 7.518 6.670 6.670 95 HG SER 15 HG SER 15 8.764 5.127 5.127 96 H GLU 16 H GLU 16 5.314 5.587 5.587 97 HA GLU 16 HA GLU 16 5.474 2.860 2.860 98 1HB GLU 16 2HB GLU 16 3.497 5.062 5.062 99 2HB GLU 16 1HB GLU 16 2.977 3.406 3.406 100 1HG GLU 16 2HG GLU 16 3.862 3.840 3.840 101 2HG GLU 16 1HG GLU 16 5.361 3.365 3.365 102 H GLU 17 H GLU 17 3.698 4.564 4.564 103 HA GLU 17 HA GLU 17 1.950 2.395 2.395 104 1HB GLU 17 2HB GLU 17 1.521 4.807 4.807 105 2HB GLU 17 1HB GLU 17 2.800 4.685 4.685 106 1HG GLU 17 2HG GLU 17 1.534 2.693 2.693 107 2HG GLU 17 1HG GLU 17 0.194 3.150 3.150 108 H ASP 18 H ASP 18 5.067 3.553 3.553 109 HA ASP 18 HA ASP 18 5.286 1.840 1.840 110 1HB ASP 18 2HB ASP 18 6.769 3.857 3.857 111 2HB ASP 18 1HB ASP 18 7.663 2.682 2.682 112 H LEU 19 H LEU 19 6.243 1.450 1.450 113 HA LEU 19 HA LEU 19 7.574 -1.024 -1.024 114 1HB LEU 19 2HB LEU 19 7.377 0.623 0.623 115 2HB LEU 19 1HB LEU 19 5.993 -0.389 -0.389 116 HG LEU 19 HG LEU 19 8.505 -1.791 -1.791 117 1HD1 LEU 19 1HD1 LEU 19 8.116 -0.336 -0.336 118 2HD1 LEU 19 3HD1 LEU 19 9.332 -1.583 -1.583 119 3HD1 LEU 19 2HD1 LEU 19 9.405 -0.070 -0.070 120 1HD2 LEU 19 1HD2 LEU 19 6.101 -2.629 -2.629 121 2HD2 LEU 19 3HD2 LEU 19 7.588 -3.499 -3.499 122 3HD2 LEU 19 2HD2 LEU 19 6.888 -2.397 -2.397 123 H LEU 20 H LEU 20 4.211 -0.275 -0.275 124 HA LEU 20 HA LEU 20 3.352 -2.967 -2.967 125 1HB LEU 20 2HB LEU 20 2.027 -0.311 -0.311 126 2HB LEU 20 1HB LEU 20 1.054 -1.722 -1.722 127 HG LEU 20 HG LEU 20 2.691 -1.595 -1.595 128 1HD1 LEU 20 3HD1 LEU 20 0.845 0.249 0.249 129 2HD1 LEU 20 2HD1 LEU 20 -0.268 -1.087 -1.087 130 3HD1 LEU 20 1HD1 LEU 20 0.915 -0.636 -0.636 131 1HD2 LEU 20 1HD2 LEU 20 0.365 -3.271 -3.271 132 2HD2 LEU 20 3HD2 LEU 20 2.002 -3.823 -3.823 133 3HD2 LEU 20 2HD2 LEU 20 0.943 -3.297 -3.297 134 H ARG 21 H ARG 21 3.644 -0.742 -0.742 135 HA ARG 21 HA ARG 21 2.056 -2.104 -2.104 136 1HB ARG 21 2HB ARG 21 4.302 -0.143 -0.143 137 2HB ARG 21 1HB ARG 21 3.877 -1.021 -1.021 138 1HG ARG 21 2HG ARG 21 1.784 -0.054 -0.054 139 2HG ARG 21 1HG ARG 21 1.653 0.166 0.166 140 1HD ARG 21 2HD ARG 21 1.944 2.333 2.333 141 2HD ARG 21 1HD ARG 21 3.323 1.974 1.974 142 HE ARG 21 HE ARG 21 4.029 1.009 1.009 143 1HH1 ARG 21 1HH1 ARG 21 3.018 4.103 4.103 144 2HH1 ARG 21 2HH1 ARG 21 3.916 5.011 5.011 145 1HH2 ARG 21 1HH2 ARG 21 5.186 2.232 2.232 146 2HH2 ARG 21 2HH2 ARG 21 5.134 3.963 3.963 147 H LYS 22 H LYS 22 5.409 -2.508 -2.508 148 HA LYS 22 HA LYS 22 6.098 -4.413 -4.413 149 1HB LYS 22 2HB LYS 22 7.339 -3.511 -3.511 150 2HB LYS 22 1HB LYS 22 7.942 -4.965 -4.965 151 1HG LYS 22 2HG LYS 22 7.919 -3.417 -3.417 152 2HG LYS 22 1HG LYS 22 8.006 -2.124 -2.124 153 1HD LYS 22 2HD LYS 22 10.053 -2.954 -2.954 154 2HD LYS 22 1HD LYS 22 9.887 -4.490 -4.490 155 1HE LYS 22 2HE LYS 22 9.936 -3.073 -3.073 156 2HE LYS 22 1HE LYS 22 10.564 -1.781 -1.781 157 1HZ LYS 22 3HZ LYS 22 12.255 -3.463 -3.463 158 2HZ LYS 22 2HZ LYS 22 11.754 -4.440 -4.440 159 3HZ LYS 22 1HZ LYS 22 12.430 -2.910 -2.910 160 H ARG 23 H ARG 23 4.612 -4.590 -4.590 161 HA ARG 23 HA ARG 23 4.951 -7.443 -7.443 162 1HB ARG 23 2HB ARG 23 4.345 -5.404 -5.404 163 2HB ARG 23 1HB ARG 23 2.785 -6.199 -6.199 164 1HG ARG 23 2HG ARG 23 5.374 -7.620 -7.620 165 2HG ARG 23 1HG ARG 23 4.125 -7.182 -7.182 166 1HD ARG 23 2HD ARG 23 3.261 -9.228 -9.228 167 2HD ARG 23 1HD ARG 23 2.666 -8.498 -8.498 168 HE ARG 23 HE ARG 23 4.147 -9.851 -9.851 169 1HH1 ARG 23 1HH1 ARG 23 5.332 -9.382 -9.382 170 2HH1 ARG 23 2HH1 ARG 23 6.691 -10.428 -10.428 171 1HH2 ARG 23 1HH2 ARG 23 5.931 -11.209 -11.209 172 2HH2 ARG 23 2HH2 ARG 23 7.027 -11.456 -11.456 173 H ARG 24 H ARG 24 2.504 -5.252 -5.252 174 HA ARG 24 HA ARG 24 0.426 -7.225 -7.225 175 1HB ARG 24 2HB ARG 24 0.022 -4.744 -4.744 176 2HB ARG 24 1HB ARG 24 0.666 -4.631 -4.631 177 1HG ARG 24 2HG ARG 24 -1.098 -5.921 -5.921 178 2HG ARG 24 1HG ARG 24 -1.574 -6.538 -6.538 179 1HD ARG 24 2HD ARG 24 -2.746 -4.647 -4.647 180 2HD ARG 24 1HD ARG 24 -1.643 -3.587 -3.587 181 HE ARG 24 HE ARG 24 -4.042 -4.790 -4.790 182 1HH1 ARG 24 1HH1 ARG 24 -0.861 -3.598 -3.598 183 2HH1 ARG 24 2HH1 ARG 24 -1.296 -3.258 -3.258 184 1HH2 ARG 24 1HH2 ARG 24 -4.570 -4.331 -4.331 185 2HH2 ARG 24 2HH2 ARG 24 -3.378 -3.668 -3.668 186 H GLU 25 H GLU 25 2.628 -5.689 -5.689 187 HA GLU 25 HA GLU 25 1.768 -7.090 -7.090 188 1HB GLU 25 2HB GLU 25 4.026 -6.551 -6.551 189 2HB GLU 25 1HB GLU 25 3.201 -5.157 -5.157 190 1HG GLU 25 2HG GLU 25 5.123 -4.836 -4.836 191 2HG GLU 25 1HG GLU 25 4.549 -6.152 -6.152 192 H GLN 26 H GLN 26 3.941 -7.989 -7.989 193 HA GLN 26 HA GLN 26 5.137 -10.233 -10.233 194 1HB GLN 26 2HB GLN 26 5.845 -8.993 -8.993 195 2HB GLN 26 1HB GLN 26 4.709 -10.090 -10.090 196 1HG GLN 26 2HG GLN 26 6.003 -11.941 -11.941 197 2HG GLN 26 1HG GLN 26 6.606 -11.317 -11.317 198 1HE2 GLN 26 2HE2 GLN 26 9.652 -10.591 -10.591 199 2HE2 GLN 26 1HE2 GLN 26 8.863 -11.393 -11.393 200 H LEU 27 H LEU 27 2.359 -9.867 -9.867 201 HA LEU 27 HA LEU 27 1.707 -12.616 -12.616 202 1HB LEU 27 2HB LEU 27 -0.152 -10.234 -10.234 203 2HB LEU 27 1HB LEU 27 -0.475 -11.865 -11.865 204 HG LEU 27 HG LEU 27 2.018 -10.472 -10.472 205 1HD1 LEU 27 1HD1 LEU 27 -0.808 -9.850 -9.850 206 2HD1 LEU 27 3HD1 LEU 27 0.506 -9.729 -9.729 207 3HD1 LEU 27 2HD1 LEU 27 0.531 -8.740 -8.740 208 1HD2 LEU 27 1HD2 LEU 27 0.137 -12.602 -12.602 209 2HD2 LEU 27 3HD2 LEU 27 1.884 -12.686 -12.686 210 3HD2 LEU 27 2HD2 LEU 27 1.211 -11.770 -11.770 211 H LYS 28 H LYS 28 0.674 -10.044 -10.044 212 HA LYS 28 HA LYS 28 -1.285 -11.513 -11.513 213 1HB LYS 28 2HB LYS 28 -0.642 -8.957 -8.957 214 2HB LYS 28 1HB LYS 28 0.392 -9.475 -9.475 215 1HG LYS 28 2HG LYS 28 -1.718 -10.694 -10.694 216 2HG LYS 28 1HG LYS 28 -2.608 -9.657 -9.657 217 1HD LYS 28 2HD LYS 28 -1.215 -7.727 -7.727 218 2HD LYS 28 1HD LYS 28 -0.980 -8.882 -8.882 219 1HE LYS 28 2HE LYS 28 -3.252 -8.950 -8.950 220 2HE LYS 28 1HE LYS 28 -3.745 -8.416 -8.416 221 1HZ LYS 28 3HZ LYS 28 -2.156 -6.634 -6.634 222 2HZ LYS 28 2HZ LYS 28 -3.833 -6.766 -6.766 223 3HZ LYS 28 1HZ LYS 28 -3.224 -6.238 -6.238 224 H HIS 29 H HIS 29 2.205 -11.251 -11.251 225 HA HIS 29 HA HIS 29 2.453 -12.519 -12.519 226 1HB HIS 29 2HB HIS 29 4.301 -12.132 -12.132 227 2HB HIS 29 1HB HIS 29 4.782 -13.167 -13.167 228 HD1 HIS 29 HD1 HIS 29 3.604 -11.613 -11.613 229 HD2 HIS 29 HD2 HIS 29 5.674 -9.786 -9.786 230 HE1 HIS 29 HE1 HIS 29 4.457 -9.405 -9.405 231 H LYS 30 H LYS 30 2.148 -13.761 -13.761 232 HA LYS 30 HA LYS 30 2.833 -16.460 -16.460 233 1HB LYS 30 2HB LYS 30 1.429 -15.021 -15.021 234 2HB LYS 30 1HB LYS 30 1.181 -16.764 -16.764 235 1HG LYS 30 2HG LYS 30 3.838 -16.730 -16.730 236 2HG LYS 30 1HG LYS 30 3.672 -15.241 -15.241 237 1HD LYS 30 2HD LYS 30 2.906 -16.335 -16.335 238 2HD LYS 30 1HD LYS 30 2.187 -17.652 -17.652 239 1HE LYS 30 2HE LYS 30 4.781 -18.050 -18.050 240 2HE LYS 30 1HE LYS 30 4.977 -17.325 -17.325 241 1HZ LYS 30 2HZ LYS 30 3.161 -19.598 -19.598 242 2HZ LYS 30 1HZ LYS 30 4.738 -19.774 -19.774 243 3HZ LYS 30 3HZ LYS 30 3.559 -18.970 -18.970 244 H LEU 31 H LEU 31 -0.293 -14.773 -14.773 245 HA LEU 31 HA LEU 31 -1.839 -17.071 -17.071 246 1HB LEU 31 2HB LEU 31 -2.399 -14.115 -14.115 247 2HB LEU 31 1HB LEU 31 -3.579 -15.224 -15.224 248 HG LEU 31 HG LEU 31 -4.025 -14.828 -14.828 249 1HD1 LEU 31 3HD1 LEU 31 -4.138 -17.191 -17.191 250 2HD1 LEU 31 2HD1 LEU 31 -2.997 -17.621 -17.621 251 3HD1 LEU 31 1HD1 LEU 31 -4.599 -17.009 -17.009 252 1HD2 LEU 31 2HD2 LEU 31 -1.606 -14.432 -14.432 253 2HD2 LEU 31 1HD2 LEU 31 -2.454 -15.514 -15.514 254 3HD2 LEU 31 3HD2 LEU 31 -1.354 -16.174 -16.174 255 H GLU 32 H GLU 32 -0.289 -14.480 -14.480 256 HA GLU 32 HA GLU 32 -1.563 -14.877 -14.877 257 1HB GLU 32 2HB GLU 32 0.151 -13.021 -13.021 258 2HB GLU 32 1HB GLU 32 1.300 -14.060 -14.060 259 1HG GLU 32 2HG GLU 32 -1.216 -13.475 -13.475 260 2HG GLU 32 1HG GLU 32 -0.127 -12.105 -12.105 261 H GLN 33 H GLN 33 1.179 -16.423 -16.423 262 HA GLN 33 HA GLN 33 2.216 -17.807 -17.807 263 1HB GLN 33 2HB GLN 33 3.035 -17.559 -17.559 264 2HB GLN 33 1HB GLN 33 2.284 -19.152 -19.152 265 1HG GLN 33 2HG GLN 33 4.364 -19.817 -19.817 266 2HG GLN 33 1HG GLN 33 3.643 -19.493 -19.493 267 1HE2 GLN 33 2HE2 GLN 33 5.973 -16.974 -16.974 268 2HE2 GLN 33 1HE2 GLN 33 4.864 -18.126 -18.126 269 H LEU 34 H LEU 34 -0.015 -18.927 -18.927 270 HA LEU 34 HA LEU 34 -0.841 -21.129 -21.129 271 1HB LEU 34 2HB LEU 34 -0.738 -20.816 -20.816 272 2HB LEU 34 1HB LEU 34 -1.954 -21.882 -21.882 273 HG LEU 34 HG LEU 34 0.112 -23.119 -23.119 274 1HD1 LEU 34 2HD1 LEU 34 -1.369 -23.397 -23.397 275 2HD1 LEU 34 1HD1 LEU 34 0.197 -23.065 -23.065 276 3HD1 LEU 34 3HD1 LEU 34 0.013 -24.433 -24.433 277 1HD2 LEU 34 3HD2 LEU 34 1.638 -21.137 -21.137 278 2HD2 LEU 34 2HD2 LEU 34 2.206 -22.649 -22.649 279 3HD2 LEU 34 1HD2 LEU 34 1.454 -21.425 -21.425 280 1HN NH2 35 1HT LEU 34 -1.887 -18.404 -18.404 281 2HN NH2 35 2HT LEU 34 -3.552 -18.483 -18.483 282 1H ACE 2 1HA ACE 2 -4.441 23.416 23.416 283 2H ACE 2 2HA ACE 2 -4.541 22.122 22.122 284 3H ACE 2 3HA ACE 2 -5.163 23.727 23.727 285 H CYS 3 H CYS 3 -2.670 21.688 21.688 286 HA CYS 3 HA CYS 3 -0.976 23.823 23.823 287 1HB CYS 3 2HB CYS 3 -0.212 22.129 22.129 288 2HB CYS 3 1HB CYS 3 1.030 22.540 22.540 289 H GLY 4 H GLY 4 -1.629 22.812 22.812 290 1HA GLY 4 2HA GLY 4 -1.278 21.437 21.437 291 2HA GLY 4 1HA GLY 4 0.237 20.976 20.976 292 H GLY 5 H GLY 5 -3.098 20.541 20.541 293 1HA GLY 5 2HA GLY 5 -4.367 18.589 18.589 294 2HA GLY 5 1HA GLY 5 -3.037 17.680 17.680 295 H MET 6 H MET 6 -3.807 19.530 19.530 296 HA MET 6 HA MET 6 -1.880 18.089 18.089 297 1HB MET 6 2HB MET 6 -2.586 20.462 20.462 298 2HB MET 6 1HB MET 6 -4.149 19.833 19.833 299 1HG MET 6 2HG MET 6 -2.661 18.258 18.258 300 2HG MET 6 1HG MET 6 -1.459 19.530 19.530 301 1HE MET 6 3HE MET 6 -1.702 19.107 19.107 302 2HE MET 6 2HE MET 6 -1.368 20.837 20.837 303 3HE MET 6 1HE MET 6 -2.634 20.196 20.196 304 H ARG 7 H ARG 7 -5.441 18.263 18.263 305 HA ARG 7 HA ARG 7 -5.691 16.003 16.003 306 1HB ARG 7 2HB ARG 7 -7.609 17.778 17.778 307 2HB ARG 7 1HB ARG 7 -8.177 16.247 16.247 308 1HG ARG 7 2HG ARG 7 -6.817 17.140 17.140 309 2HG ARG 7 1HG ARG 7 -7.233 18.694 18.694 310 1HD ARG 7 2HD ARG 7 -9.629 17.706 17.706 311 2HD ARG 7 1HD ARG 7 -9.076 16.528 16.528 312 HE ARG 7 HE ARG 7 -8.521 19.234 19.234 313 1HH1 ARG 7 1HH1 ARG 7 -10.997 16.763 16.763 314 2HH1 ARG 7 2HH1 ARG 7 -11.880 17.416 17.416 315 1HH2 ARG 7 1HH2 ARG 7 -9.705 20.052 20.052 316 2HH2 ARG 7 2HH2 ARG 7 -11.157 19.262 19.262 317 H ARG 8 H ARG 8 -5.875 16.598 16.598 318 HA ARG 8 HA ARG 8 -7.056 14.166 14.166 319 1HB ARG 8 2HB ARG 8 -6.683 16.181 16.181 320 2HB ARG 8 1HB ARG 8 -4.981 15.725 15.725 321 1HG ARG 8 2HG ARG 8 -5.905 13.383 13.383 322 2HG ARG 8 1HG ARG 8 -7.380 14.273 14.273 323 1HD ARG 8 2HD ARG 8 -6.224 14.384 14.384 324 2HD ARG 8 1HD ARG 8 -5.760 15.900 15.900 325 HE ARG 8 HE ARG 8 -3.934 13.775 13.775 326 1HH1 ARG 8 1HH1 ARG 8 -4.810 16.114 16.114 327 2HH1 ARG 8 2HH1 ARG 8 -3.221 16.165 16.165 328 1HH2 ARG 8 1HH2 ARG 8 -1.876 13.870 13.870 329 2HH2 ARG 8 2HH2 ARG 8 -1.572 14.905 14.905 330 H LYS 9 H LYS 9 -3.713 15.056 15.056 331 HA LYS 9 HA LYS 9 -2.670 12.483 12.483 332 1HB LYS 9 2HB LYS 9 -1.514 14.980 14.980 333 2HB LYS 9 1HB LYS 9 -0.602 13.478 13.478 334 1HG LYS 9 2HG LYS 9 -0.730 13.153 13.153 335 2HG LYS 9 1HG LYS 9 -1.663 14.643 14.643 336 1HD LYS 9 2HD LYS 9 0.165 15.984 15.984 337 2HD LYS 9 1HD LYS 9 0.913 14.863 14.863 338 1HE LYS 9 2HE LYS 9 1.197 13.332 13.332 339 2HE LYS 9 1HE LYS 9 0.996 14.841 14.841 340 1HZ LYS 9 2HZ LYS 9 2.943 14.509 14.509 341 2HZ LYS 9 1HZ LYS 9 3.339 14.247 14.247 342 3HZ LYS 9 3HZ LYS 9 2.847 15.786 15.786 343 H ASN 10 H ASN 10 -3.138 14.202 14.202 344 HA ASN 10 HA ASN 10 -2.195 12.150 12.150 345 1HB ASN 10 2HB ASN 10 -3.962 14.534 14.534 346 2HB ASN 10 1HB ASN 10 -3.889 13.326 13.326 347 1HD2 ASN 10 2HD2 ASN 10 -0.730 15.799 15.799 348 2HD2 ASN 10 1HD2 ASN 10 -2.109 15.876 15.876 349 H ASP 11 H ASP 11 -5.433 12.879 12.879 350 HA ASP 11 HA ASP 11 -6.833 10.902 10.902 351 1HB ASP 11 2HB ASP 11 -7.886 12.788 12.788 352 2HB ASP 11 1HB ASP 11 -7.516 11.908 11.908 353 H THR 12 H THR 12 -5.375 10.849 10.849 354 HA THR 12 HA THR 12 -6.119 8.206 8.206 355 HB THR 12 HB THR 12 -4.213 8.329 8.329 356 HG1 THR 12 HG1 THR 12 -2.734 9.580 9.580 357 1HG2 THR 12 2HG2 THR 12 -6.355 10.394 10.394 358 2HG2 THR 12 1HG2 THR 12 -5.149 10.606 10.606 359 3HG2 THR 12 3HG2 THR 12 -6.140 9.148 9.148 360 H HIS 13 H HIS 13 -3.452 9.533 9.533 361 HA HIS 13 HA HIS 13 -1.885 7.147 7.147 362 1HB HIS 13 2HB HIS 13 -1.945 9.659 9.659 363 2HB HIS 13 1HB HIS 13 -0.885 8.309 8.309 364 HD1 HIS 13 HD1 HIS 13 0.191 7.395 7.395 365 HD2 HIS 13 HD2 HIS 13 -0.374 11.443 11.443 366 HE1 HIS 13 HE1 HIS 13 1.706 8.663 8.663 367 H GLN 14 H GLN 14 -4.375 8.557 8.557 368 HA GLN 14 HA GLN 14 -4.168 6.714 6.714 369 1HB GLN 14 2HB GLN 14 -5.525 8.989 8.989 370 2HB GLN 14 1HB GLN 14 -6.823 7.876 7.876 371 1HG GLN 14 2HG GLN 14 -6.608 6.693 6.693 372 2HG GLN 14 1HG GLN 14 -5.144 7.586 7.586 373 1HE2 GLN 14 2HE2 GLN 14 -8.376 9.099 9.099 374 2HE2 GLN 14 1HE2 GLN 14 -7.941 7.467 7.467 375 H GLN 15 H GLN 15 -6.329 6.820 6.820 376 HA GLN 15 HA GLN 15 -7.730 4.436 4.436 377 1HB GLN 15 2HB GLN 15 -7.145 5.674 5.674 378 2HB GLN 15 1HB GLN 15 -8.392 4.472 4.472 379 1HG GLN 15 2HG GLN 15 -8.356 6.987 6.987 380 2HG GLN 15 1HG GLN 15 -8.981 7.060 7.060 381 1HE2 GLN 15 2HE2 GLN 15 -11.135 5.179 5.179 382 2HE2 GLN 15 1HE2 GLN 15 -9.589 5.797 5.797 383 H ASP 16 H ASP 16 -4.863 5.054 5.054 384 HA ASP 16 HA ASP 16 -4.492 2.434 2.434 385 1HB ASP 16 2HB ASP 16 -3.269 4.681 4.681 386 2HB ASP 16 1HB ASP 16 -2.133 4.167 4.167 387 H ILE 17 H ILE 17 -3.323 4.040 4.040 388 HA ILE 17 HA ILE 17 -1.675 1.951 1.951 389 HB ILE 17 HB ILE 17 -3.086 4.270 4.270 390 1HG1 ILE 17 2HG1 ILE 17 -1.034 4.678 4.678 391 2HG1 ILE 17 1HG1 ILE 17 -0.774 5.011 5.011 392 1HG2 ILE 17 1HG2 ILE 17 -1.787 1.939 1.939 393 2HG2 ILE 17 3HG2 ILE 17 -1.586 3.554 3.554 394 3HG2 ILE 17 2HG2 ILE 17 -3.201 2.875 2.875 395 1HD1 ILE 17 2HD1 ILE 17 0.082 2.566 2.566 396 2HD1 ILE 17 1HD1 ILE 17 0.188 2.655 2.655 397 3HD1 ILE 17 3HD1 ILE 17 1.131 3.761 3.761 398 H ASP 18 H ASP 18 -4.715 2.899 2.899 399 HA ASP 18 HA ASP 18 -5.199 0.661 0.661 400 1HB ASP 18 2HB ASP 18 -6.918 2.770 2.770 401 2HB ASP 18 1HB ASP 18 -7.755 1.301 1.301 402 H ASP 19 H ASP 19 -5.754 1.061 1.061 403 HA ASP 19 HA ASP 19 -7.344 -1.301 -1.301 404 1HB ASP 19 2HB ASP 19 -7.281 0.611 0.611 405 2HB ASP 19 1HB ASP 19 -5.656 0.100 0.100 406 H LEU 20 H LEU 20 -3.907 -0.539 -0.539 407 HA LEU 20 HA LEU 20 -3.027 -3.004 -3.004 408 1HB LEU 20 2HB LEU 20 -1.656 -0.929 -0.929 409 2HB LEU 20 1HB LEU 20 -0.828 -2.370 -2.370 410 HG LEU 20 HG LEU 20 -2.356 -0.733 -0.733 411 1HD1 LEU 20 1HD1 LEU 20 -1.061 0.924 0.924 412 2HD1 LEU 20 3HD1 LEU 20 0.406 -0.009 -0.009 413 3HD1 LEU 20 2HD1 LEU 20 -0.436 0.761 0.761 414 1HD2 LEU 20 2HD2 LEU 20 -0.971 -2.977 -2.977 415 2HD2 LEU 20 1HD2 LEU 20 -0.903 -1.724 -1.724 416 3HD2 LEU 20 3HD2 LEU 20 0.399 -1.869 -1.869 417 H LYS 21 H LYS 21 -3.276 -1.842 -1.842 418 HA LYS 21 HA LYS 21 -2.353 -4.229 -4.229 419 1HB LYS 21 2HB LYS 21 -3.982 -1.896 -1.896 420 2HB LYS 21 1HB LYS 21 -3.634 -3.279 -3.279 421 1HG LYS 21 2HG LYS 21 -1.154 -2.852 -2.852 422 2HG LYS 21 1HG LYS 21 -1.777 -1.211 -1.211 423 1HD LYS 21 2HD LYS 21 -1.090 -1.077 -1.077 424 2HD LYS 21 1HD LYS 21 -2.706 -1.733 -1.733 425 1HE LYS 21 2HE LYS 21 -1.917 -3.844 -3.844 426 2HE LYS 21 1HE LYS 21 -0.490 -3.667 -3.667 427 1HZ LYS 21 2HZ LYS 21 -0.941 -2.289 -2.289 428 2HZ LYS 21 1HZ LYS 21 0.081 -3.625 -3.625 429 3HZ LYS 21 3HZ LYS 21 0.440 -2.139 -2.139 430 H ARG 22 H ARG 22 -5.496 -3.167 -3.167 431 HA ARG 22 HA ARG 22 -6.948 -5.292 -5.292 432 1HB ARG 22 2HB ARG 22 -7.810 -2.949 -2.949 433 2HB ARG 22 1HB ARG 22 -8.032 -3.794 -3.794 434 1HG ARG 22 2HG ARG 22 -10.075 -4.253 -4.253 435 2HG ARG 22 1HG ARG 22 -9.153 -5.618 -5.618 436 1HD ARG 22 2HD ARG 22 -9.012 -4.729 -4.729 437 2HD ARG 22 1HD ARG 22 -9.096 -3.067 -3.067 438 HE ARG 22 HE ARG 22 -11.404 -3.177 -3.177 439 1HH1 ARG 22 1HH1 ARG 22 -10.081 -6.418 -6.418 440 2HH1 ARG 22 2HH1 ARG 22 -11.600 -7.159 -7.159 441 1HH2 ARG 22 1HH2 ARG 22 -13.362 -4.183 -4.183 442 2HH2 ARG 22 2HH2 ARG 22 -13.442 -5.907 -5.907 443 H GLN 23 H GLN 23 -5.711 -4.642 -4.642 444 HA GLN 23 HA GLN 23 -6.823 -7.045 -7.045 445 1HB GLN 23 2HB GLN 23 -5.019 -4.866 -4.866 446 2HB GLN 23 1HB GLN 23 -4.960 -6.407 -6.407 447 1HG GLN 23 2HG GLN 23 -7.557 -4.971 -4.971 448 2HG GLN 23 1HG GLN 23 -6.645 -4.715 -4.715 449 1HE2 GLN 23 2HE2 GLN 23 -7.215 -8.133 -8.133 450 2HE2 GLN 23 1HE2 GLN 23 -5.967 -6.986 -6.986 451 H ASN 24 H ASN 24 -3.562 -6.001 -6.001 452 HA ASN 24 HA ASN 24 -2.226 -8.400 -8.400 453 1HB ASN 24 2HB ASN 24 -1.571 -6.346 -6.346 454 2HB ASN 24 1HB ASN 24 -0.477 -7.609 -7.609 455 1HD2 ASN 24 2HD2 ASN 24 0.610 -4.959 -4.959 456 2HD2 ASN 24 1HD2 ASN 24 0.921 -5.687 -5.687 457 H ALA 25 H ALA 25 -3.899 -7.333 -7.333 458 HA ALA 25 HA ALA 25 -3.118 -9.435 -9.435 459 1HB ALA 25 3HB ALA 25 -5.570 -7.676 -7.676 460 2HB ALA 25 2HB ALA 25 -5.323 -8.902 -8.902 461 3HB ALA 25 1HB ALA 25 -4.179 -7.571 -7.571 462 H LEU 26 H LEU 26 -5.998 -9.073 -9.073 463 HA LEU 26 HA LEU 26 -7.031 -11.672 -11.672 464 1HB LEU 26 2HB LEU 26 -7.667 -9.523 -9.523 465 2HB LEU 26 1HB LEU 26 -8.296 -11.145 -11.145 466 HG LEU 26 HG LEU 26 -9.025 -11.027 -11.027 467 1HD1 LEU 26 1HD1 LEU 26 -7.722 -8.753 -8.753 468 2HD1 LEU 26 3HD1 LEU 26 -9.180 -8.086 -8.086 469 3HD1 LEU 26 2HD1 LEU 26 -9.272 -8.906 -8.906 470 1HD2 LEU 26 2HD2 LEU 26 -10.356 -10.774 -10.774 471 2HD2 LEU 26 1HD2 LEU 26 -11.152 -10.570 -10.570 472 3HD2 LEU 26 3HD2 LEU 26 -10.632 -9.156 -9.156 473 H LEU 27 H LEU 27 -4.785 -10.396 -10.396 474 HA LEU 27 HA LEU 27 -4.869 -12.640 -12.640 475 1HB LEU 27 2HB LEU 27 -3.125 -10.245 -10.245 476 2HB LEU 27 1HB LEU 27 -2.477 -11.612 -11.612 477 HG LEU 27 HG LEU 27 -5.202 -10.439 -10.439 478 1HD1 LEU 27 1HD1 LEU 27 -2.498 -9.720 -9.720 479 2HD1 LEU 27 3HD1 LEU 27 -4.030 -9.318 -9.318 480 3HD1 LEU 27 2HD1 LEU 27 -3.636 -8.638 -8.638 481 1HD2 LEU 27 3HD2 LEU 27 -3.395 -12.494 -12.494 482 2HD2 LEU 27 2HD2 LEU 27 -5.156 -12.466 -12.466 483 3HD2 LEU 27 1HD2 LEU 27 -4.321 -11.494 -11.494 484 H GLU 28 H GLU 28 -2.621 -11.607 -11.607 485 HA GLU 28 HA GLU 28 -0.799 -13.722 -13.722 486 1HB GLU 28 2HB GLU 28 -0.518 -11.646 -11.646 487 2HB GLU 28 1HB GLU 28 -1.643 -12.339 -12.339 488 1HG GLU 28 2HG GLU 28 -0.140 -13.913 -13.913 489 2HG GLU 28 1HG GLU 28 0.613 -14.076 -14.076 490 H GLN 29 H GLN 29 -3.715 -13.445 -13.445 491 HA GLN 29 HA GLN 29 -3.487 -15.931 -15.931 492 1HB GLN 29 2HB GLN 29 -5.943 -15.759 -15.759 493 2HB GLN 29 1HB GLN 29 -5.085 -14.276 -14.276 494 1HG GLN 29 2HG GLN 29 -5.734 -13.232 -13.232 495 2HG GLN 29 1HG GLN 29 -6.398 -14.746 -14.746 496 1HE2 GLN 29 2HE2 GLN 29 -9.510 -14.291 -14.291 497 2HE2 GLN 29 1HE2 GLN 29 -8.569 -15.200 -15.200 498 H GLN 30 H GLN 30 -4.678 -15.074 -15.074 499 HA GLN 30 HA GLN 30 -5.797 -17.707 -17.707 500 1HB GLN 30 2HB GLN 30 -6.482 -15.368 -15.368 501 2HB GLN 30 1HB GLN 30 -5.210 -15.758 -15.758 502 1HG GLN 30 2HG GLN 30 -7.228 -16.652 -16.652 503 2HG GLN 30 1HG GLN 30 -6.336 -18.031 -18.031 504 1HE2 GLN 30 2HE2 GLN 30 -9.273 -18.906 -18.906 505 2HE2 GLN 30 1HE2 GLN 30 -8.121 -19.362 -19.362 506 H VAL 31 H VAL 31 -2.883 -15.887 -15.887 507 HA VAL 31 HA VAL 31 -1.763 -17.767 -17.767 508 HB VAL 31 HB VAL 31 -0.425 -15.616 -15.616 509 1HG1 VAL 31 2HG1 VAL 31 1.127 -17.371 -17.371 510 2HG1 VAL 31 1HG1 VAL 31 0.551 -17.015 -17.015 511 3HG1 VAL 31 3HG1 VAL 31 1.414 -15.783 -15.783 512 1HG2 VAL 31 3HG2 VAL 31 -2.312 -15.271 -15.271 513 2HG2 VAL 31 2HG2 VAL 31 -1.047 -14.104 -14.104 514 3HG2 VAL 31 1HG2 VAL 31 -0.823 -15.248 -15.248 515 H ARG 32 H ARG 32 -1.694 -17.324 -17.324 516 HA ARG 32 HA ARG 32 0.430 -19.201 -19.201 517 1HB ARG 32 2HB ARG 32 -0.469 -17.287 -17.287 518 2HB ARG 32 1HB ARG 32 -1.642 -18.498 -18.498 519 1HG ARG 32 2HG ARG 32 -0.020 -19.871 -19.871 520 2HG ARG 32 1HG ARG 32 1.259 -19.249 -19.249 521 1HD ARG 32 2HD ARG 32 1.776 -18.250 -18.250 522 2HD ARG 32 1HD ARG 32 0.833 -16.995 -16.995 523 HE ARG 32 HE ARG 32 -0.808 -17.277 -17.277 524 1HH1 ARG 32 1HH1 ARG 32 1.333 -20.047 -20.047 525 2HH1 ARG 32 2HH1 ARG 32 0.618 -20.733 -20.733 526 1HH2 ARG 32 1HH2 ARG 32 -1.711 -18.208 -18.208 527 2HH2 ARG 32 2HH2 ARG 32 -1.091 -19.702 -19.702 528 H ALA 33 H ALA 33 -3.098 -19.315 -19.315 529 HA ALA 33 HA ALA 33 -3.352 -21.953 -21.953 530 1HB ALA 33 3HB ALA 33 -5.209 -20.301 -20.301 531 2HB ALA 33 2HB ALA 33 -5.641 -21.859 -21.859 532 3HB ALA 33 1HB ALA 33 -5.273 -20.491 -20.491 533 H LEU 34 H LEU 34 -3.518 -20.681 -20.681 534 HA LEU 34 HA LEU 34 -3.586 -23.304 -23.304 535 1HB LEU 34 2HB LEU 34 -3.471 -20.502 -20.502 536 2HB LEU 34 1HB LEU 34 -2.937 -21.790 -21.790 537 HG LEU 34 HG LEU 34 -5.180 -22.948 -22.948 538 1HD1 LEU 34 2HD1 LEU 34 -5.434 -20.070 -20.070 539 2HD1 LEU 34 1HD1 LEU 34 -6.837 -20.833 -20.833 540 3HD1 LEU 34 3HD1 LEU 34 -6.166 -21.490 -21.490 541 1HD2 LEU 34 2HD2 LEU 34 -4.430 -22.054 -22.054 542 2HD2 LEU 34 1HD2 LEU 34 -6.153 -22.288 -22.288 543 3HD2 LEU 34 3HD2 LEU 34 -5.455 -20.670 -20.670 544 1HN NH2 35 1HT LEU 34 -1.791 -23.647 -23.647 545 2HN NH2 35 2HT LEU 34 -0.192 -23.503 -23.503 Start of MODEL 36 1 1H ACE 2 1HA ACE 2 1.053 28.029 28.029 2 2H ACE 2 2HA ACE 2 2.741 28.225 28.225 3 3H ACE 2 3HA ACE 2 1.559 27.658 27.658 4 H CYS 3 H CYS 3 4.020 26.670 26.670 5 HA CYS 3 HA CYS 3 2.907 23.941 23.941 6 1HB CYS 3 2HB CYS 3 4.787 25.520 25.520 7 2HB CYS 3 1HB CYS 3 4.869 23.759 23.759 8 H GLY 4 H GLY 4 3.551 23.475 23.475 9 1HA GLY 4 2HA GLY 4 6.362 22.659 22.659 10 2HA GLY 4 1HA GLY 4 5.768 23.743 23.743 11 H GLY 5 H GLY 5 6.136 20.540 20.540 12 1HA GLY 5 2HA GLY 5 5.787 18.924 18.924 13 2HA GLY 5 1HA GLY 5 4.186 19.639 19.639 14 H VAL 6 H VAL 6 3.767 19.910 19.910 15 HA VAL 6 HA VAL 6 2.493 17.446 17.446 16 HB VAL 6 HB VAL 6 3.331 19.505 19.505 17 1HG1 VAL 6 2HG1 VAL 6 2.384 17.159 17.159 18 2HG1 VAL 6 1HG1 VAL 6 0.856 17.786 17.786 19 3HG1 VAL 6 3HG1 VAL 6 1.650 18.583 18.583 20 1HG2 VAL 6 2HG2 VAL 6 1.046 19.423 19.423 21 2HG2 VAL 6 1HG2 VAL 6 2.148 20.756 20.756 22 3HG2 VAL 6 3HG2 VAL 6 0.908 20.307 20.307 23 H GLN 7 H GLN 7 5.681 18.674 18.674 24 HA GLN 7 HA GLN 7 6.402 16.798 16.798 25 1HB GLN 7 2HB GLN 7 7.912 18.551 18.551 26 2HB GLN 7 1HB GLN 7 8.785 17.280 17.280 27 1HG GLN 7 2HG GLN 7 8.964 18.925 18.925 28 2HG GLN 7 1HG GLN 7 7.387 18.291 18.291 29 1HE2 GLN 7 2HE2 GLN 7 7.664 22.066 22.066 30 2HE2 GLN 7 1HE2 GLN 7 9.033 21.111 21.111 31 H ALA 8 H ALA 8 6.365 16.646 16.646 32 HA ALA 8 HA ALA 8 7.780 14.108 14.108 33 1HB ALA 8 2HB ALA 8 6.496 15.871 15.871 34 2HB ALA 8 1HB ALA 8 7.033 14.238 14.238 35 3HB ALA 8 3HB ALA 8 8.196 15.437 15.437 36 H GLU 9 H GLU 9 4.483 15.299 15.299 37 HA GLU 9 HA GLU 9 3.317 12.797 12.797 38 1HB GLU 9 2HB GLU 9 2.265 15.423 15.423 39 2HB GLU 9 1HB GLU 9 1.204 14.014 14.014 40 1HG GLU 9 2HG GLU 9 1.928 13.643 13.643 41 2HG GLU 9 1HG GLU 9 2.562 15.289 15.289 42 H GLU 10 H GLU 10 3.677 14.538 14.538 43 HA GLU 10 HA GLU 10 2.308 12.647 12.647 44 1HB GLU 10 2HB GLU 10 3.252 15.113 15.113 45 2HB GLU 10 1HB GLU 10 4.568 14.172 14.172 46 1HG GLU 10 2HG GLU 10 3.195 14.205 14.205 47 2HG GLU 10 1HG GLU 10 2.474 12.816 12.816 48 H GLN 11 H GLN 11 5.665 12.958 12.958 49 HA GLN 11 HA GLN 11 6.698 10.902 10.902 50 1HB GLN 11 2HB GLN 11 7.696 12.385 12.385 51 2HB GLN 11 1HB GLN 11 8.528 10.911 10.911 52 1HG GLN 11 2HG GLN 11 8.908 11.804 11.804 53 2HG GLN 11 1HG GLN 11 7.933 13.227 13.227 54 1HE2 GLN 11 2HE2 GLN 11 11.692 12.931 12.931 55 2HE2 GLN 11 1HE2 GLN 11 10.899 11.521 11.521 56 H LYS 12 H LYS 12 5.340 10.987 10.987 57 HA LYS 12 HA LYS 12 6.037 8.308 8.308 58 1HB LYS 12 2HB LYS 12 4.225 10.407 10.407 59 2HB LYS 12 1HB LYS 12 3.939 8.736 8.736 60 1HG LYS 12 2HG LYS 12 6.524 8.691 8.691 61 2HG LYS 12 1HG LYS 12 6.368 10.449 10.449 62 1HD LYS 12 2HD LYS 12 4.733 10.323 10.323 63 2HD LYS 12 1HD LYS 12 4.701 8.562 8.562 64 1HE LYS 12 2HE LYS 12 7.194 10.158 10.158 65 2HE LYS 12 1HE LYS 12 6.135 9.457 9.457 66 1HZ LYS 12 3HZ LYS 12 6.478 7.305 7.305 67 2HZ LYS 12 2HZ LYS 12 7.846 8.096 8.096 68 3HZ LYS 12 1HZ LYS 12 7.706 7.821 7.821 69 H LEU 13 H LEU 13 3.211 9.820 9.820 70 HA LEU 13 HA LEU 13 1.532 7.537 7.537 71 1HB LEU 13 2HB LEU 13 1.599 10.047 10.047 72 2HB LEU 13 1HB LEU 13 0.437 8.763 8.763 73 HG LEU 13 HG LEU 13 0.721 9.675 9.675 74 1HD1 LEU 13 3HD1 LEU 13 0.548 11.678 11.678 75 2HD1 LEU 13 2HD1 LEU 13 -1.139 11.173 11.173 76 3HD1 LEU 13 1HD1 LEU 13 -0.451 11.666 11.666 77 1HD2 LEU 13 3HD2 LEU 13 -0.859 7.857 7.857 78 2HD2 LEU 13 2HD2 LEU 13 -1.380 8.760 8.760 79 3HD2 LEU 13 1HD2 LEU 13 -1.880 9.283 9.283 80 H ILE 14 H ILE 14 3.655 8.887 8.887 81 HA ILE 14 HA ILE 14 3.171 6.900 6.900 82 HB ILE 14 HB ILE 14 5.682 8.546 8.546 83 1HG1 ILE 14 2HG1 ILE 14 3.499 9.178 9.178 84 2HG1 ILE 14 1HG1 ILE 14 3.302 9.657 9.657 85 1HG2 ILE 14 1HG2 ILE 14 5.872 6.569 6.569 86 2HG2 ILE 14 3HG2 ILE 14 4.579 7.273 7.273 87 3HG2 ILE 14 2HG2 ILE 14 6.115 8.123 8.123 88 1HD1 ILE 14 3HD1 ILE 14 5.460 10.853 10.853 89 2HD1 ILE 14 2HD1 ILE 14 5.656 10.379 10.379 90 3HD1 ILE 14 1HD1 ILE 14 4.348 11.467 11.467 91 H SER 15 H SER 15 5.802 7.225 7.225 92 HA SER 15 HA SER 15 7.177 4.874 4.874 93 1HB SER 15 2HB SER 15 8.058 6.658 6.658 94 2HB SER 15 1HB SER 15 6.940 6.116 6.116 95 HG SER 15 HG SER 15 8.861 5.066 5.066 96 H GLU 16 H GLU 16 4.309 5.401 5.401 97 HA GLU 16 HA GLU 16 4.301 2.818 2.818 98 1HB GLU 16 2HB GLU 16 3.038 4.971 4.971 99 2HB GLU 16 1HB GLU 16 1.828 4.466 4.466 100 1HG GLU 16 2HG GLU 16 1.189 2.635 2.635 101 2HG GLU 16 1HG GLU 16 2.807 2.380 2.380 102 H GLU 17 H GLU 17 2.288 4.244 4.244 103 HA GLU 17 HA GLU 17 0.976 1.863 1.863 104 1HB GLU 17 2HB GLU 17 0.450 3.007 3.007 105 2HB GLU 17 1HB GLU 17 0.155 4.044 4.044 106 1HG GLU 17 2HG GLU 17 2.422 5.062 5.062 107 2HG GLU 17 1HG GLU 17 2.574 4.114 4.114 108 H ASP 18 H ASP 18 3.976 3.325 3.325 109 HA ASP 18 HA ASP 18 4.474 1.535 1.535 110 1HB ASP 18 2HB ASP 18 5.706 3.746 3.746 111 2HB ASP 18 1HB ASP 18 6.719 2.659 2.659 112 H LEU 19 H LEU 19 5.037 1.309 1.309 113 HA LEU 19 HA LEU 19 6.792 -0.902 -0.902 114 1HB LEU 19 2HB LEU 19 5.861 0.667 0.667 115 2HB LEU 19 1HB LEU 19 4.730 -0.672 -0.672 116 HG LEU 19 HG LEU 19 7.677 -1.215 -1.215 117 1HD1 LEU 19 1HD1 LEU 19 6.173 -0.474 -0.474 118 2HD1 LEU 19 3HD1 LEU 19 7.798 -1.160 -1.160 119 3HD1 LEU 19 2HD1 LEU 19 7.496 0.435 0.435 120 1HD2 LEU 19 2HD2 LEU 19 6.055 -3.079 -3.079 121 2HD2 LEU 19 1HD2 LEU 19 7.046 -3.201 -3.201 122 3HD2 LEU 19 3HD2 LEU 19 5.389 -2.607 -2.607 123 H LEU 20 H LEU 20 3.258 -0.781 -0.781 124 HA LEU 20 HA LEU 20 2.920 -3.612 -3.612 125 1HB LEU 20 2HB LEU 20 0.974 -1.313 -1.313 126 2HB LEU 20 1HB LEU 20 0.496 -3.007 -3.007 127 HG LEU 20 HG LEU 20 2.272 -2.154 -2.154 128 1HD1 LEU 20 1HD1 LEU 20 -0.631 -1.311 -1.311 129 2HD1 LEU 20 3HD1 LEU 20 0.268 -1.316 -1.316 130 3HD1 LEU 20 2HD1 LEU 20 0.768 -0.255 -0.255 131 1HD2 LEU 20 3HD2 LEU 20 1.389 -4.464 -4.464 132 2HD2 LEU 20 2HD2 LEU 20 0.827 -3.708 -3.708 133 3HD2 LEU 20 1HD2 LEU 20 -0.255 -3.832 -3.832 134 H ARG 21 H ARG 21 3.134 -1.023 -1.023 135 HA ARG 21 HA ARG 21 1.770 -2.049 -2.049 136 1HB ARG 21 2HB ARG 21 2.979 0.213 0.213 137 2HB ARG 21 1HB ARG 21 4.424 -0.648 -0.648 138 1HG ARG 21 2HG ARG 21 3.622 0.057 0.057 139 2HG ARG 21 1HG ARG 21 2.791 -1.491 -1.491 140 1HD ARG 21 2HD ARG 21 0.755 -0.514 -0.514 141 2HD ARG 21 1HD ARG 21 1.360 0.722 0.722 142 HE ARG 21 HE ARG 21 1.647 2.134 2.134 143 1HH1 ARG 21 1HH1 ARG 21 1.176 -1.150 -1.150 144 2HH1 ARG 21 2HH1 ARG 21 1.037 -0.686 -0.686 145 1HH2 ARG 21 1HH2 ARG 21 1.461 2.696 2.696 146 2HH2 ARG 21 2HH2 ARG 21 1.197 1.472 1.472 147 H LYS 22 H LYS 22 5.268 -2.358 -2.358 148 HA LYS 22 HA LYS 22 5.723 -4.273 -4.273 149 1HB LYS 22 2HB LYS 22 7.446 -2.789 -2.789 150 2HB LYS 22 1HB LYS 22 7.421 -4.025 -4.025 151 1HG LYS 22 2HG LYS 22 8.445 -5.595 -5.595 152 2HG LYS 22 1HG LYS 22 7.711 -4.975 -4.975 153 1HD LYS 22 2HD LYS 22 9.798 -3.394 -3.394 154 2HD LYS 22 1HD LYS 22 10.248 -4.604 -4.604 155 1HE LYS 22 2HE LYS 22 8.436 -3.307 -3.307 156 2HE LYS 22 1HE LYS 22 8.861 -1.982 -1.982 157 1HZ LYS 22 1HZ LYS 22 10.859 -3.592 -3.592 158 2HZ LYS 22 3HZ LYS 22 10.231 -2.122 -2.122 159 3HZ LYS 22 2HZ LYS 22 11.131 -2.160 -2.160 160 H ARG 23 H ARG 23 4.965 -4.520 -4.520 161 HA ARG 23 HA ARG 23 5.419 -7.302 -7.302 162 1HB ARG 23 2HB ARG 23 4.967 -5.445 -5.445 163 2HB ARG 23 1HB ARG 23 3.279 -5.900 -5.900 164 1HG ARG 23 2HG ARG 23 3.899 -8.280 -8.280 165 2HG ARG 23 1HG ARG 23 5.546 -7.757 -7.757 166 1HD ARG 23 2HD ARG 23 4.741 -6.369 -6.369 167 2HD ARG 23 1HD ARG 23 3.075 -6.790 -6.790 168 HE ARG 23 HE ARG 23 4.491 -9.178 -9.178 169 1HH1 ARG 23 1HH1 ARG 23 3.451 -6.344 -6.344 170 2HH1 ARG 23 2HH1 ARG 23 3.342 -7.186 -7.186 171 1HH2 ARG 23 1HH2 ARG 23 4.336 -10.238 -10.238 172 2HH2 ARG 23 2HH2 ARG 23 3.838 -9.372 -9.372 173 H ARG 24 H ARG 24 2.697 -5.417 -5.417 174 HA ARG 24 HA ARG 24 0.770 -7.517 -7.517 175 1HB ARG 24 2HB ARG 24 0.244 -5.056 -5.056 176 2HB ARG 24 1HB ARG 24 0.802 -5.122 -5.122 177 1HG ARG 24 2HG ARG 24 -0.919 -6.647 -6.647 178 2HG ARG 24 1HG ARG 24 -1.323 -6.993 -6.993 179 1HD ARG 24 2HD ARG 24 -3.010 -5.497 -5.497 180 2HD ARG 24 1HD ARG 24 -1.947 -4.542 -4.542 181 HE ARG 24 HE ARG 24 -1.320 -3.318 -3.318 182 1HH1 ARG 24 1HH1 ARG 24 -2.911 -6.271 -6.271 183 2HH1 ARG 24 2HH1 ARG 24 -2.968 -5.806 -5.806 184 1HH2 ARG 24 1HH2 ARG 24 -1.414 -2.753 -2.753 185 2HH2 ARG 24 2HH2 ARG 24 -2.128 -3.833 -3.833 186 H GLU 25 H GLU 25 2.964 -6.255 -6.255 187 HA GLU 25 HA GLU 25 2.075 -7.850 -7.850 188 1HB GLU 25 2HB GLU 25 4.624 -6.415 -6.415 189 2HB GLU 25 1HB GLU 25 4.595 -7.545 -7.545 190 1HG GLU 25 2HG GLU 25 2.332 -6.229 -6.229 191 2HG GLU 25 1HG GLU 25 3.161 -4.949 -4.949 192 H GLN 26 H GLN 26 4.852 -8.345 -8.345 193 HA GLN 26 HA GLN 26 5.568 -10.893 -10.893 194 1HB GLN 26 2HB GLN 26 6.024 -9.471 -9.471 195 2HB GLN 26 1HB GLN 26 6.564 -11.134 -11.134 196 1HG GLN 26 2HG GLN 26 7.234 -9.088 -9.088 197 2HG GLN 26 1HG GLN 26 8.173 -9.124 -9.124 198 1HE2 GLN 26 2HE2 GLN 26 9.982 -11.990 -11.990 199 2HE2 GLN 26 1HE2 GLN 26 9.785 -10.713 -10.713 200 H LEU 27 H LEU 27 3.166 -9.856 -9.856 201 HA LEU 27 HA LEU 27 2.653 -12.404 -12.404 202 1HB LEU 27 2HB LEU 27 1.229 -9.779 -9.779 203 2HB LEU 27 1HB LEU 27 0.325 -11.207 -11.207 204 HG LEU 27 HG LEU 27 3.018 -10.551 -10.551 205 1HD1 LEU 27 2HD1 LEU 27 1.065 -8.745 -8.745 206 2HD1 LEU 27 1HD1 LEU 27 0.481 -9.864 -9.864 207 3HD1 LEU 27 3HD1 LEU 27 2.083 -9.144 -9.144 208 1HD2 LEU 27 1HD2 LEU 27 0.635 -12.245 -12.245 209 2HD2 LEU 27 3HD2 LEU 27 2.265 -12.798 -12.798 210 3HD2 LEU 27 2HD2 LEU 27 1.971 -11.884 -11.884 211 H LYS 28 H LYS 28 1.063 -10.567 -10.567 212 HA LYS 28 HA LYS 28 -0.873 -12.572 -12.572 213 1HB LYS 28 2HB LYS 28 0.076 -10.069 -10.069 214 2HB LYS 28 1HB LYS 28 -0.819 -11.226 -11.226 215 1HG LYS 28 2HG LYS 28 -2.638 -11.232 -11.232 216 2HG LYS 28 1HG LYS 28 -1.752 -10.033 -10.033 217 1HD LYS 28 2HD LYS 28 -3.317 -8.785 -8.785 218 2HD LYS 28 1HD LYS 28 -1.766 -8.582 -8.582 219 1HE LYS 28 2HE LYS 28 -2.339 -10.316 -10.316 220 2HE LYS 28 1HE LYS 28 -3.845 -10.653 -10.653 221 1HZ LYS 28 3HZ LYS 28 -3.165 -8.010 -8.010 222 2HZ LYS 28 2HZ LYS 28 -4.088 -9.186 -9.186 223 3HZ LYS 28 1HZ LYS 28 -4.659 -8.498 -8.498 224 H HIS 29 H HIS 29 2.429 -12.030 -12.030 225 HA HIS 29 HA HIS 29 2.354 -13.714 -13.714 226 1HB HIS 29 2HB HIS 29 4.688 -12.806 -12.806 227 2HB HIS 29 1HB HIS 29 4.830 -13.631 -13.631 228 HD1 HIS 29 HD1 HIS 29 2.302 -12.041 -12.041 229 HD2 HIS 29 HD2 HIS 29 5.697 -10.355 -10.355 230 HE1 HIS 29 HE1 HIS 29 2.491 -9.694 -9.694 231 H LYS 30 H LYS 30 3.891 -14.194 -14.194 232 HA LYS 30 HA LYS 30 4.581 -16.868 -16.868 233 1HB LYS 30 2HB LYS 30 4.554 -17.008 -17.008 234 2HB LYS 30 1HB LYS 30 5.359 -15.549 -15.549 235 1HG LYS 30 2HG LYS 30 3.068 -14.395 -14.395 236 2HG LYS 30 1HG LYS 30 2.606 -15.811 -15.811 237 1HD LYS 30 2HD LYS 30 5.027 -14.080 -14.080 238 2HD LYS 30 1HD LYS 30 3.485 -13.957 -13.957 239 1HE LYS 30 2HE LYS 30 4.485 -15.431 -15.431 240 2HE LYS 30 1HE LYS 30 3.927 -16.614 -16.614 241 1HZ LYS 30 2HZ LYS 30 6.554 -15.283 -15.283 242 2HZ LYS 30 1HZ LYS 30 6.358 -16.697 -16.697 243 3HZ LYS 30 3HZ LYS 30 6.020 -16.717 -16.717 244 H LEU 31 H LEU 31 1.436 -15.486 -15.486 245 HA LEU 31 HA LEU 31 0.292 -18.100 -18.100 246 1HB LEU 31 2HB LEU 31 -0.328 -15.663 -15.663 247 2HB LEU 31 1HB LEU 31 -1.462 -15.733 -15.733 248 HG LEU 31 HG LEU 31 -1.234 -18.151 -18.151 249 1HD1 LEU 31 2HD1 LEU 31 -2.171 -15.472 -15.472 250 2HD1 LEU 31 1HD1 LEU 31 -3.213 -16.839 -16.839 251 3HD1 LEU 31 3HD1 LEU 31 -1.538 -16.816 -16.816 252 1HD2 LEU 31 3HD2 LEU 31 -2.699 -17.979 -17.979 253 2HD2 LEU 31 2HD2 LEU 31 -3.586 -18.352 -18.352 254 3HD2 LEU 31 1HD2 LEU 31 -3.611 -16.714 -16.714 255 H GLU 32 H GLU 32 0.199 -15.618 -15.618 256 HA GLU 32 HA GLU 32 -1.529 -17.338 -17.338 257 1HB GLU 32 2HB GLU 32 -1.803 -14.726 -14.726 258 2HB GLU 32 1HB GLU 32 -0.649 -14.642 -14.642 259 1HG GLU 32 2HG GLU 32 -2.741 -14.650 -14.650 260 2HG GLU 32 1HG GLU 32 -2.219 -16.333 -16.333 261 H GLN 33 H GLN 33 1.223 -18.081 -18.081 262 HA GLN 33 HA GLN 33 2.510 -17.510 -17.510 263 1HB GLN 33 2HB GLN 33 4.471 -18.708 -18.708 264 2HB GLN 33 1HB GLN 33 3.993 -17.251 -17.251 265 1HG GLN 33 2HG GLN 33 3.179 -18.425 -18.425 266 2HG GLN 33 1HG GLN 33 2.730 -19.823 -19.823 267 1HE2 GLN 33 2HE2 GLN 33 6.196 -21.037 -21.037 268 2HE2 GLN 33 1HE2 GLN 33 4.936 -20.760 -20.760 269 H LEU 34 H LEU 34 0.171 -19.155 -19.155 270 HA LEU 34 HA LEU 34 1.343 -21.747 -21.747 271 1HB LEU 34 2HB LEU 34 -1.226 -21.150 -21.150 272 2HB LEU 34 1HB LEU 34 -1.031 -22.631 -22.631 273 HG LEU 34 HG LEU 34 1.274 -22.715 -22.715 274 1HD1 LEU 34 3HD1 LEU 34 0.705 -20.566 -20.566 275 2HD1 LEU 34 2HD1 LEU 34 -0.678 -21.381 -21.381 276 3HD1 LEU 34 1HD1 LEU 34 0.961 -21.915 -21.915 277 1HD2 LEU 34 2HD2 LEU 34 -1.495 -23.616 -23.616 278 2HD2 LEU 34 1HD2 LEU 34 -0.222 -24.564 -24.564 279 3HD2 LEU 34 3HD2 LEU 34 -0.062 -24.079 -24.079 280 1HN NH2 35 1HT LEU 34 -1.128 -19.271 -19.271 281 2HN NH2 35 2HT LEU 34 -1.418 -19.783 -19.783 282 1H ACE 2 1HA ACE 2 4.179 21.810 21.810 283 2H ACE 2 2HA ACE 2 5.027 21.071 21.071 284 3H ACE 2 3HA ACE 2 5.065 22.821 22.821 285 H CYS 3 H CYS 3 3.881 23.789 23.789 286 HA CYS 3 HA CYS 3 1.831 22.517 22.517 287 1HB CYS 3 2HB CYS 3 2.506 25.450 25.450 288 2HB CYS 3 1HB CYS 3 1.348 24.819 24.819 289 H GLY 4 H GLY 4 0.178 21.729 21.729 290 1HA GLY 4 2HA GLY 4 -1.695 23.701 23.701 291 2HA GLY 4 1HA GLY 4 -1.062 22.545 22.545 292 H GLY 5 H GLY 5 -1.375 20.245 20.245 293 1HA GLY 5 2HA GLY 5 -4.031 19.789 19.789 294 2HA GLY 5 1HA GLY 5 -3.138 18.673 18.673 295 H MET 6 H MET 6 -3.156 20.128 20.128 296 HA MET 6 HA MET 6 -1.369 18.103 18.103 297 1HB MET 6 2HB MET 6 -2.802 20.484 20.484 298 2HB MET 6 1HB MET 6 -2.134 19.261 19.261 299 1HG MET 6 2HG MET 6 0.055 19.719 19.719 300 2HG MET 6 1HG MET 6 -0.402 20.304 20.304 301 1HE MET 6 1HE MET 6 -1.272 20.566 20.566 302 2HE MET 6 3HE MET 6 -0.273 21.915 21.915 303 3HE MET 6 2HE MET 6 -1.976 22.171 22.171 304 H ARG 7 H ARG 7 -4.722 19.107 19.107 305 HA ARG 7 HA ARG 7 -5.343 16.835 16.835 306 1HB ARG 7 2HB ARG 7 -7.241 18.606 18.606 307 2HB ARG 7 1HB ARG 7 -7.671 17.537 17.537 308 1HG ARG 7 2HG ARG 7 -6.645 18.888 18.888 309 2HG ARG 7 1HG ARG 7 -5.532 19.597 19.597 310 1HD ARG 7 2HD ARG 7 -8.502 20.078 20.078 311 2HD ARG 7 1HD ARG 7 -7.475 21.076 21.076 312 HE ARG 7 HE ARG 7 -6.444 20.877 20.877 313 1HH1 ARG 7 1HH1 ARG 7 -8.830 22.493 22.493 314 2HH1 ARG 7 2HH1 ARG 7 -8.901 23.888 23.888 315 1HH2 ARG 7 1HH2 ARG 7 -6.566 22.713 22.713 316 2HH2 ARG 7 2HH2 ARG 7 -7.631 24.014 24.014 317 H ARG 8 H ARG 8 -5.565 17.513 17.513 318 HA ARG 8 HA ARG 8 -7.176 15.297 15.297 319 1HB ARG 8 2HB ARG 8 -6.437 17.390 17.390 320 2HB ARG 8 1HB ARG 8 -5.053 16.384 16.384 321 1HG ARG 8 2HG ARG 8 -7.790 15.188 15.188 322 2HG ARG 8 1HG ARG 8 -7.278 16.317 16.317 323 1HD ARG 8 2HD ARG 8 -5.834 13.791 13.791 324 2HD ARG 8 1HD ARG 8 -6.694 14.045 14.045 325 HE ARG 8 HE ARG 8 -4.028 14.922 14.922 326 1HH1 ARG 8 1HH1 ARG 8 -6.898 15.680 15.680 327 2HH1 ARG 8 2HH1 ARG 8 -6.026 16.569 16.569 328 1HH2 ARG 8 1HH2 ARG 8 -2.929 16.088 16.088 329 2HH2 ARG 8 2HH2 ARG 8 -3.798 16.800 16.800 330 H LYS 9 H LYS 9 -3.642 15.762 15.762 331 HA LYS 9 HA LYS 9 -3.019 13.134 13.134 332 1HB LYS 9 2HB LYS 9 -1.525 15.293 15.293 333 2HB LYS 9 1HB LYS 9 -1.149 14.689 14.689 334 1HG LYS 9 2HG LYS 9 -0.599 12.459 12.459 335 2HG LYS 9 1HG LYS 9 -0.728 13.267 13.267 336 1HD LYS 9 2HD LYS 9 0.911 15.007 15.007 337 2HD LYS 9 1HD LYS 9 1.360 13.534 13.534 338 1HE LYS 9 2HE LYS 9 1.919 12.411 12.411 339 2HE LYS 9 1HE LYS 9 1.243 13.726 13.726 340 1HZ LYS 9 1HZ LYS 9 2.931 15.198 15.198 341 2HZ LYS 9 3HZ LYS 9 3.639 13.829 13.829 342 3HZ LYS 9 2HZ LYS 9 3.591 13.981 13.981 343 H ASN 10 H ASN 10 -3.299 14.612 14.612 344 HA ASN 10 HA ASN 10 -2.438 12.326 12.326 345 1HB ASN 10 2HB ASN 10 -3.974 14.811 14.811 346 2HB ASN 10 1HB ASN 10 -3.776 13.506 13.506 347 1HD2 ASN 10 2HD2 ASN 10 -0.735 16.035 16.035 348 2HD2 ASN 10 1HD2 ASN 10 -2.310 16.323 16.323 349 H ASP 11 H ASP 11 -5.519 13.360 13.360 350 HA ASP 11 HA ASP 11 -7.237 11.694 11.694 351 1HB ASP 11 2HB ASP 11 -7.948 13.546 13.546 352 2HB ASP 11 1HB ASP 11 -7.596 12.464 12.464 353 H THR 12 H THR 12 -5.992 11.165 11.165 354 HA THR 12 HA THR 12 -6.838 8.488 8.488 355 HB THR 12 HB THR 12 -6.199 9.756 9.756 356 HG1 THR 12 HG1 THR 12 -5.642 7.923 7.923 357 1HG2 THR 12 3HG2 THR 12 -3.436 9.733 9.733 358 2HG2 THR 12 2HG2 THR 12 -3.777 10.231 10.231 359 3HG2 THR 12 1HG2 THR 12 -4.442 11.149 11.149 360 H HIS 13 H HIS 13 -3.960 9.940 9.940 361 HA HIS 13 HA HIS 13 -2.324 7.656 7.656 362 1HB HIS 13 2HB HIS 13 -2.472 10.263 10.263 363 2HB HIS 13 1HB HIS 13 -1.482 8.976 8.976 364 HD1 HIS 13 HD1 HIS 13 -0.331 7.696 7.696 365 HD2 HIS 13 HD2 HIS 13 -0.586 11.824 11.824 366 HE1 HIS 13 HE1 HIS 13 1.394 8.722 8.722 367 H GLN 14 H GLN 14 -4.974 8.807 8.807 368 HA GLN 14 HA GLN 14 -4.508 6.993 6.993 369 1HB GLN 14 2HB GLN 14 -6.956 8.588 8.588 370 2HB GLN 14 1HB GLN 14 -6.812 7.654 7.654 371 1HG GLN 14 2HG GLN 14 -4.620 9.579 9.579 372 2HG GLN 14 1HG GLN 14 -6.164 10.251 10.251 373 1HE2 GLN 14 2HE2 GLN 14 -3.930 9.308 9.308 374 2HE2 GLN 14 1HE2 GLN 14 -3.579 10.151 10.151 375 H GLN 15 H GLN 15 -6.887 7.112 7.112 376 HA GLN 15 HA GLN 15 -8.163 4.670 4.670 377 1HB GLN 15 2HB GLN 15 -7.815 6.064 6.064 378 2HB GLN 15 1HB GLN 15 -8.935 4.738 4.738 379 1HG GLN 15 2HG GLN 15 -10.357 6.046 6.046 380 2HG GLN 15 1HG GLN 15 -9.055 7.082 7.082 381 1HE2 GLN 15 2HE2 GLN 15 -9.857 9.539 9.539 382 2HE2 GLN 15 1HE2 GLN 15 -9.338 9.161 9.161 383 H ASP 16 H ASP 16 -5.353 5.431 5.431 384 HA ASP 16 HA ASP 16 -5.001 2.891 2.891 385 1HB ASP 16 2HB ASP 16 -3.797 5.144 5.144 386 2HB ASP 16 1HB ASP 16 -2.671 4.631 4.631 387 H ILE 17 H ILE 17 -3.745 4.285 4.285 388 HA ILE 17 HA ILE 17 -2.099 2.134 2.134 389 HB ILE 17 HB ILE 17 -3.483 4.355 4.355 390 1HG1 ILE 17 2HG1 ILE 17 -0.564 3.589 3.589 391 2HG1 ILE 17 1HG1 ILE 17 -1.394 4.712 4.712 392 1HG2 ILE 17 3HG2 ILE 17 -2.110 1.952 1.952 393 2HG2 ILE 17 2HG2 ILE 17 -2.032 3.518 3.518 394 3HG2 ILE 17 1HG2 ILE 17 -3.594 2.751 2.751 395 1HD1 ILE 17 3HD1 ILE 17 -1.178 5.045 5.045 396 2HD1 ILE 17 2HD1 ILE 17 -0.176 5.889 5.889 397 3HD1 ILE 17 1HD1 ILE 17 -1.913 6.187 6.187 398 H ASP 18 H ASP 18 -5.136 2.959 2.959 399 HA ASP 18 HA ASP 18 -5.593 0.634 0.634 400 1HB ASP 18 2HB ASP 18 -7.359 2.769 2.769 401 2HB ASP 18 1HB ASP 18 -8.151 1.272 1.272 402 H ASP 19 H ASP 19 -6.098 1.209 1.209 403 HA ASP 19 HA ASP 19 -7.684 -1.143 -1.143 404 1HB ASP 19 2HB ASP 19 -7.671 0.877 0.877 405 2HB ASP 19 1HB ASP 19 -6.049 0.415 0.415 406 H LEU 20 H LEU 20 -4.265 -0.307 -0.307 407 HA LEU 20 HA LEU 20 -3.404 -2.741 -2.741 408 1HB LEU 20 2HB LEU 20 -1.966 -0.626 -0.626 409 2HB LEU 20 1HB LEU 20 -1.146 -2.048 -2.048 410 HG LEU 20 HG LEU 20 -2.827 -0.273 -0.273 411 1HD1 LEU 20 1HD1 LEU 20 0.014 0.085 0.085 412 2HD1 LEU 20 3HD1 LEU 20 -0.478 0.642 0.642 413 3HD1 LEU 20 2HD1 LEU 20 -1.257 1.296 1.296 414 1HD2 LEU 20 2HD2 LEU 20 -0.671 -2.354 -2.354 415 2HD2 LEU 20 1HD2 LEU 20 -2.308 -2.343 -2.343 416 3HD2 LEU 20 3HD2 LEU 20 -1.100 -1.222 -1.222 417 H LYS 21 H LYS 21 -3.594 -1.606 -1.606 418 HA LYS 21 HA LYS 21 -2.409 -3.846 -3.846 419 1HB LYS 21 2HB LYS 21 -4.444 -1.848 -1.848 420 2HB LYS 21 1HB LYS 21 -3.770 -3.114 -3.114 421 1HG LYS 21 2HG LYS 21 -1.551 -2.262 -2.262 422 2HG LYS 21 1HG LYS 21 -2.031 -1.186 -1.186 423 1HD LYS 21 2HD LYS 21 -3.351 0.170 0.170 424 2HD LYS 21 1HD LYS 21 -3.120 -0.979 -0.979 425 1HE LYS 21 2HE LYS 21 -0.564 -0.534 -0.534 426 2HE LYS 21 1HE LYS 21 -1.153 0.948 0.948 427 1HZ LYS 21 1HZ LYS 21 -1.787 0.053 0.053 428 2HZ LYS 21 3HZ LYS 21 -0.666 1.260 1.260 429 3HZ LYS 21 2HZ LYS 21 -2.319 1.494 1.494 430 H ARG 22 H ARG 22 -5.814 -3.110 -3.110 431 HA ARG 22 HA ARG 22 -6.929 -5.431 -5.431 432 1HB ARG 22 2HB ARG 22 -8.097 -3.290 -3.290 433 2HB ARG 22 1HB ARG 22 -8.090 -4.149 -4.149 434 1HG ARG 22 2HG ARG 22 -9.100 -6.130 -6.130 435 2HG ARG 22 1HG ARG 22 -9.448 -4.931 -4.931 436 1HD ARG 22 2HD ARG 22 -10.781 -3.627 -3.627 437 2HD ARG 22 1HD ARG 22 -10.293 -4.632 -4.632 438 HE ARG 22 HE ARG 22 -12.401 -5.193 -5.193 439 1HH1 ARG 22 1HH1 ARG 22 -9.911 -6.701 -6.701 440 2HH1 ARG 22 2HH1 ARG 22 -10.764 -8.199 -8.199 441 1HH2 ARG 22 1HH2 ARG 22 -13.479 -7.162 -7.162 442 2HH2 ARG 22 2HH2 ARG 22 -12.768 -8.461 -8.461 443 H GLN 23 H GLN 23 -5.667 -4.773 -4.773 444 HA GLN 23 HA GLN 23 -6.429 -7.310 -7.310 445 1HB GLN 23 2HB GLN 23 -5.947 -5.239 -5.239 446 2HB GLN 23 1HB GLN 23 -4.238 -5.477 -5.477 447 1HG GLN 23 2HG GLN 23 -4.710 -6.505 -6.505 448 2HG GLN 23 1HG GLN 23 -4.417 -7.786 -7.786 449 1HE2 GLN 23 2HE2 GLN 23 -7.486 -9.248 -9.248 450 2HE2 GLN 23 1HE2 GLN 23 -5.821 -9.449 -9.449 451 H ASN 24 H ASN 24 -3.291 -5.949 -5.949 452 HA ASN 24 HA ASN 24 -1.803 -8.319 -8.319 453 1HB ASN 24 2HB ASN 24 -1.293 -6.035 -6.035 454 2HB ASN 24 1HB ASN 24 -0.115 -7.250 -7.250 455 1HD2 ASN 24 2HD2 ASN 24 0.765 -4.788 -4.788 456 2HD2 ASN 24 1HD2 ASN 24 1.193 -5.443 -5.443 457 H ALA 25 H ALA 25 -3.776 -7.139 -7.139 458 HA ALA 25 HA ALA 25 -2.860 -8.843 -8.843 459 1HB ALA 25 1HB ALA 25 -5.478 -7.453 -7.453 460 2HB ALA 25 3HB ALA 25 -5.287 -8.544 -8.544 461 3HB ALA 25 2HB ALA 25 -4.267 -7.111 -7.111 462 H LEU 26 H LEU 26 -5.659 -9.213 -9.213 463 HA LEU 26 HA LEU 26 -6.248 -11.872 -11.872 464 1HB LEU 26 2HB LEU 26 -7.156 -10.102 -10.102 465 2HB LEU 26 1HB LEU 26 -7.486 -11.831 -11.831 466 HG LEU 26 HG LEU 26 -8.111 -10.316 -10.316 467 1HD1 LEU 26 3HD1 LEU 26 -9.163 -9.239 -9.239 468 2HD1 LEU 26 2HD1 LEU 26 -10.099 -10.726 -10.726 469 3HD1 LEU 26 1HD1 LEU 26 -10.265 -9.718 -9.718 470 1HD2 LEU 26 1HD2 LEU 26 -8.115 -12.898 -12.898 471 2HD2 LEU 26 3HD2 LEU 26 -9.525 -12.153 -12.153 472 3HD2 LEU 26 2HD2 LEU 26 -9.584 -12.637 -12.637 473 H LEU 27 H LEU 27 -4.224 -10.486 -10.486 474 HA LEU 27 HA LEU 27 -3.835 -12.782 -12.782 475 1HB LEU 27 2HB LEU 27 -2.238 -10.289 -10.289 476 2HB LEU 27 1HB LEU 27 -1.540 -11.609 -11.609 477 HG LEU 27 HG LEU 27 -4.245 -10.379 -10.379 478 1HD1 LEU 27 2HD1 LEU 27 -2.367 -8.754 -8.754 479 2HD1 LEU 27 1HD1 LEU 27 -1.594 -9.898 -9.898 480 3HD1 LEU 27 3HD1 LEU 27 -3.147 -9.181 -9.181 481 1HD2 LEU 27 2HD2 LEU 27 -2.509 -12.492 -12.492 482 2HD2 LEU 27 1HD2 LEU 27 -4.259 -12.471 -12.471 483 3HD2 LEU 27 3HD2 LEU 27 -3.515 -11.502 -11.502 484 H GLU 28 H GLU 28 -1.552 -11.410 -11.410 485 HA GLU 28 HA GLU 28 0.119 -13.654 -13.654 486 1HB GLU 28 2HB GLU 28 0.911 -12.645 -12.645 487 2HB GLU 28 1HB GLU 28 0.835 -11.482 -11.482 488 1HG GLU 28 2HG GLU 28 -0.354 -10.199 -10.199 489 2HG GLU 28 1HG GLU 28 -1.693 -11.287 -11.287 490 H GLN 29 H GLN 29 -2.868 -12.871 -12.871 491 HA GLN 29 HA GLN 29 -2.739 -14.695 -14.695 492 1HB GLN 29 2HB GLN 29 -4.938 -13.315 -13.315 493 2HB GLN 29 1HB GLN 29 -5.366 -14.678 -14.678 494 1HG GLN 29 2HG GLN 29 -3.495 -12.622 -12.622 495 2HG GLN 29 1HG GLN 29 -5.206 -12.205 -12.205 496 1HE2 GLN 29 2HE2 GLN 29 -6.228 -14.567 -14.567 497 2HE2 GLN 29 1HE2 GLN 29 -6.762 -13.669 -13.669 498 H GLN 30 H GLN 30 -3.532 -15.116 -15.116 499 HA GLN 30 HA GLN 30 -4.425 -17.866 -17.866 500 1HB GLN 30 2HB GLN 30 -4.369 -15.967 -15.967 501 2HB GLN 30 1HB GLN 30 -4.376 -17.696 -17.696 502 1HG GLN 30 2HG GLN 30 -6.359 -17.908 -17.908 503 2HG GLN 30 1HG GLN 30 -6.412 -16.147 -16.147 504 1HE2 GLN 30 2HE2 GLN 30 -8.276 -17.896 -17.896 505 2HE2 GLN 30 1HE2 GLN 30 -7.926 -18.622 -18.622 506 H VAL 31 H VAL 31 -1.638 -16.087 -16.087 507 HA VAL 31 HA VAL 31 -0.271 -18.218 -18.218 508 HB VAL 31 HB VAL 31 0.954 -15.843 -15.843 509 1HG1 VAL 31 2HG1 VAL 31 2.270 -17.982 -17.982 510 2HG1 VAL 31 1HG1 VAL 31 2.094 -17.074 -17.074 511 3HG1 VAL 31 3HG1 VAL 31 2.920 -16.347 -16.347 512 1HG2 VAL 31 3HG2 VAL 31 -0.902 -15.651 -15.651 513 2HG2 VAL 31 2HG2 VAL 31 0.433 -14.514 -14.514 514 3HG2 VAL 31 1HG2 VAL 31 0.559 -15.842 -15.842 515 H ARG 32 H ARG 32 -0.360 -17.079 -17.079 516 HA ARG 32 HA ARG 32 1.711 -18.698 -18.698 517 1HB ARG 32 2HB ARG 32 0.541 -18.405 -18.405 518 2HB ARG 32 1HB ARG 32 0.865 -16.895 -16.895 519 1HG ARG 32 2HG ARG 32 -1.399 -16.690 -16.690 520 2HG ARG 32 1HG ARG 32 -1.766 -18.359 -18.359 521 1HD ARG 32 2HD ARG 32 -2.628 -16.677 -16.677 522 2HD ARG 32 1HD ARG 32 -1.536 -17.866 -17.866 523 HE ARG 32 HE ARG 32 -0.204 -15.450 -15.450 524 1HH1 ARG 32 1HH1 ARG 32 -1.956 -16.994 -16.994 525 2HH1 ARG 32 2HH1 ARG 32 -1.253 -15.986 -15.986 526 1HH2 ARG 32 1HH2 ARG 32 0.687 -14.158 -14.158 527 2HH2 ARG 32 2HH2 ARG 32 0.230 -14.395 -14.395 528 H ALA 33 H ALA 33 -1.644 -19.362 -19.362 529 HA ALA 33 HA ALA 33 -1.817 -21.830 -21.830 530 1HB ALA 33 1HB ALA 33 -3.686 -20.259 -20.259 531 2HB ALA 33 3HB ALA 33 -3.490 -21.402 -21.402 532 3HB ALA 33 2HB ALA 33 -3.951 -21.980 -21.980 533 H LEU 34 H LEU 34 -0.796 -20.894 -20.894 534 HA LEU 34 HA LEU 34 -0.287 -23.732 -23.732 535 1HB LEU 34 2HB LEU 34 -0.954 -21.336 -21.336 536 2HB LEU 34 1HB LEU 34 0.111 -22.548 -22.548 537 HG LEU 34 HG LEU 34 -1.752 -24.195 -24.195 538 1HD1 LEU 34 3HD1 LEU 34 -3.033 -21.496 -21.496 539 2HD1 LEU 34 2HD1 LEU 34 -3.972 -22.929 -22.929 540 3HD1 LEU 34 1HD1 LEU 34 -3.309 -22.751 -22.751 541 1HD2 LEU 34 2HD2 LEU 34 -0.930 -23.662 -23.662 542 2HD2 LEU 34 1HD2 LEU 34 -2.478 -24.474 -24.474 543 3HD2 LEU 34 3HD2 LEU 34 -2.433 -22.743 -22.743 544 1HN NH2 35 1HT LEU 34 1.482 -21.980 -21.980 545 2HN NH2 35 2HT LEU 34 2.974 -21.943 -21.943 Start of MODEL 37 1 1H ACE 2 1HA ACE 2 -1.630 26.499 26.499 2 2H ACE 2 2HA ACE 2 -2.077 24.841 24.841 3 3H ACE 2 3HA ACE 2 -2.307 26.127 26.127 4 H CYS 3 H CYS 3 -0.771 23.640 23.640 5 HA CYS 3 HA CYS 3 1.218 22.918 22.918 6 1HB CYS 3 2HB CYS 3 0.721 25.124 25.124 7 2HB CYS 3 1HB CYS 3 2.103 25.741 25.741 8 H GLY 4 H GLY 4 1.030 23.519 23.519 9 1HA GLY 4 2HA GLY 4 3.409 24.804 24.804 10 2HA GLY 4 1HA GLY 4 2.367 23.755 23.755 11 H GLY 5 H GLY 5 3.226 21.904 21.904 12 1HA GLY 5 2HA GLY 5 5.694 20.948 20.948 13 2HA GLY 5 1HA GLY 5 5.148 20.520 20.520 14 H VAL 6 H VAL 6 3.103 20.532 20.532 15 HA VAL 6 HA VAL 6 2.081 17.944 17.944 16 HB VAL 6 HB VAL 6 0.876 19.656 19.656 17 1HG1 VAL 6 1HG1 VAL 6 2.835 20.570 20.570 18 2HG1 VAL 6 3HG1 VAL 6 2.947 19.075 19.075 19 3HG1 VAL 6 2HG1 VAL 6 1.539 20.122 20.122 20 1HG2 VAL 6 3HG2 VAL 6 0.695 17.033 17.033 21 2HG2 VAL 6 2HG2 VAL 6 -0.179 18.126 18.126 22 3HG2 VAL 6 1HG2 VAL 6 1.340 17.400 17.400 23 H GLN 7 H GLN 7 4.801 19.103 19.103 24 HA GLN 7 HA GLN 7 5.281 16.830 16.830 25 1HB GLN 7 2HB GLN 7 7.322 18.738 18.738 26 2HB GLN 7 1HB GLN 7 7.571 17.660 17.660 27 1HG GLN 7 2HG GLN 7 6.323 18.958 18.958 28 2HG GLN 7 1HG GLN 7 5.224 19.483 19.483 29 1HE2 GLN 7 2HE2 GLN 7 8.834 21.446 21.446 30 2HE2 GLN 7 1HE2 GLN 7 8.768 19.791 19.791 31 H ALA 8 H ALA 8 6.197 17.620 17.620 32 HA ALA 8 HA ALA 8 7.943 15.398 15.398 33 1HB ALA 8 2HB ALA 8 7.756 17.527 17.527 34 2HB ALA 8 1HB ALA 8 6.371 16.744 16.744 35 3HB ALA 8 3HB ALA 8 7.967 15.997 15.997 36 H GLU 9 H GLU 9 4.546 15.995 15.995 37 HA GLU 9 HA GLU 9 4.057 13.472 13.472 38 1HB GLU 9 2HB GLU 9 2.224 15.489 15.489 39 2HB GLU 9 1HB GLU 9 1.629 14.000 14.000 40 1HG GLU 9 2HG GLU 9 2.420 14.626 14.626 41 2HG GLU 9 1HG GLU 9 3.418 15.923 15.923 42 H GLU 10 H GLU 10 4.000 14.604 14.604 43 HA GLU 10 HA GLU 10 2.684 12.322 12.322 44 1HB GLU 10 2HB GLU 10 3.242 14.747 14.747 45 2HB GLU 10 1HB GLU 10 4.614 13.858 13.858 46 1HG GLU 10 2HG GLU 10 3.227 12.363 12.363 47 2HG GLU 10 1HG GLU 10 1.809 12.777 12.777 48 H GLN 11 H GLN 11 6.033 13.194 13.194 49 HA GLN 11 HA GLN 11 7.293 11.132 11.132 50 1HB GLN 11 2HB GLN 11 8.282 13.217 13.217 51 2HB GLN 11 1HB GLN 11 8.433 12.063 12.063 52 1HG GLN 11 2HG GLN 11 10.439 11.627 11.627 53 2HG GLN 11 1HG GLN 11 9.431 10.554 10.554 54 1HE2 GLN 11 2HE2 GLN 11 11.372 13.466 13.466 55 2HE2 GLN 11 1HE2 GLN 11 11.784 12.857 12.857 56 H LYS 12 H LYS 12 5.805 11.219 11.219 57 HA LYS 12 HA LYS 12 6.793 8.619 8.619 58 1HB LYS 12 2HB LYS 12 4.883 10.616 10.616 59 2HB LYS 12 1HB LYS 12 4.888 8.960 8.960 60 1HG LYS 12 2HG LYS 12 7.396 9.185 9.185 61 2HG LYS 12 1HG LYS 12 7.209 10.904 10.904 62 1HD LYS 12 2HD LYS 12 5.291 10.649 10.649 63 2HD LYS 12 1HD LYS 12 6.375 9.364 9.364 64 1HE LYS 12 2HE LYS 12 8.055 10.823 10.823 65 2HE LYS 12 1HE LYS 12 7.639 11.959 11.959 66 1HZ LYS 12 2HZ LYS 12 5.860 11.537 11.537 67 2HZ LYS 12 1HZ LYS 12 7.151 12.641 12.641 68 3HZ LYS 12 3HZ LYS 12 5.913 12.856 12.856 69 H LEU 13 H LEU 13 3.915 9.948 9.948 70 HA LEU 13 HA LEU 13 2.308 7.590 7.590 71 1HB LEU 13 2HB LEU 13 2.113 10.039 10.039 72 2HB LEU 13 1HB LEU 13 0.958 8.710 8.710 73 HG LEU 13 HG LEU 13 1.579 9.849 9.849 74 1HD1 LEU 13 3HD1 LEU 13 0.993 11.637 11.637 75 2HD1 LEU 13 2HD1 LEU 13 -0.643 11.096 11.096 76 3HD1 LEU 13 1HD1 LEU 13 0.373 11.787 11.787 77 1HD2 LEU 13 2HD2 LEU 13 -0.013 7.845 7.845 78 2HD2 LEU 13 1HD2 LEU 13 -0.453 8.904 8.904 79 3HD2 LEU 13 3HD2 LEU 13 -1.144 9.173 9.173 80 H ILE 14 H ILE 14 4.290 8.973 8.973 81 HA ILE 14 HA ILE 14 3.723 7.025 7.025 82 HB ILE 14 HB ILE 14 6.286 8.604 8.604 83 1HG1 ILE 14 2HG1 ILE 14 4.130 9.405 9.405 84 2HG1 ILE 14 1HG1 ILE 14 3.849 9.724 9.724 85 1HG2 ILE 14 2HG2 ILE 14 5.114 6.917 6.917 86 2HG2 ILE 14 1HG2 ILE 14 6.037 8.351 8.351 87 3HG2 ILE 14 3HG2 ILE 14 6.795 7.080 7.080 88 1HD1 ILE 14 2HD1 ILE 14 6.009 10.915 10.915 89 2HD1 ILE 14 1HD1 ILE 14 6.281 10.605 10.605 90 3HD1 ILE 14 3HD1 ILE 14 4.952 11.648 11.648 91 H SER 15 H SER 15 6.554 7.301 7.301 92 HA SER 15 HA SER 15 7.765 4.876 4.876 93 1HB SER 15 2HB SER 15 9.021 6.458 6.458 94 2HB SER 15 1HB SER 15 7.832 6.433 6.433 95 HG SER 15 HG SER 15 8.816 4.752 4.752 96 H GLU 16 H GLU 16 5.143 5.574 5.574 97 HA GLU 16 HA GLU 16 5.135 3.059 3.059 98 1HB GLU 16 2HB GLU 16 3.220 5.340 5.340 99 2HB GLU 16 1HB GLU 16 2.621 3.799 3.799 100 1HG GLU 16 2HG GLU 16 5.173 4.892 4.892 101 2HG GLU 16 1HG GLU 16 3.647 5.603 5.603 102 H GLU 17 H GLU 17 2.818 4.359 4.359 103 HA GLU 17 HA GLU 17 1.555 1.900 1.900 104 1HB GLU 17 2HB GLU 17 0.693 2.986 2.986 105 2HB GLU 17 1HB GLU 17 0.513 4.012 4.012 106 1HG GLU 17 2HG GLU 17 1.429 5.542 5.542 107 2HG GLU 17 1HG GLU 17 2.904 4.891 4.891 108 H ASP 18 H ASP 18 4.454 3.351 3.351 109 HA ASP 18 HA ASP 18 4.740 1.782 1.782 110 1HB ASP 18 2HB ASP 18 6.137 3.787 3.787 111 2HB ASP 18 1HB ASP 18 6.988 2.798 2.798 112 H LEU 19 H LEU 19 5.606 1.162 1.162 113 HA LEU 19 HA LEU 19 7.033 -1.265 -1.265 114 1HB LEU 19 2HB LEU 19 5.998 0.126 0.126 115 2HB LEU 19 1HB LEU 19 6.346 -1.600 -1.600 116 HG LEU 19 HG LEU 19 8.372 0.169 0.169 117 1HD1 LEU 19 2HD1 LEU 19 7.567 0.232 0.232 118 2HD1 LEU 19 1HD1 LEU 19 9.297 0.191 0.191 119 3HD1 LEU 19 3HD1 LEU 19 8.301 1.494 1.494 120 1HD2 LEU 19 2HD2 LEU 19 8.520 -2.259 -2.259 121 2HD2 LEU 19 1HD2 LEU 19 8.666 -2.280 -2.280 122 3HD2 LEU 19 3HD2 LEU 19 9.898 -1.482 -1.482 123 H LEU 20 H LEU 20 3.701 -0.420 -0.420 124 HA LEU 20 HA LEU 20 2.779 -3.089 -3.089 125 1HB LEU 20 2HB LEU 20 1.520 -0.424 -0.424 126 2HB LEU 20 1HB LEU 20 0.527 -1.840 -1.840 127 HG LEU 20 HG LEU 20 2.124 -1.791 -1.791 128 1HD1 LEU 20 3HD1 LEU 20 0.921 0.415 0.415 129 2HD1 LEU 20 2HD1 LEU 20 -0.592 -0.480 -0.480 130 3HD1 LEU 20 1HD1 LEU 20 0.375 -0.587 -0.587 131 1HD2 LEU 20 3HD2 LEU 20 -0.533 -2.939 -2.939 132 2HD2 LEU 20 2HD2 LEU 20 0.947 -3.829 -3.829 133 3HD2 LEU 20 1HD2 LEU 20 0.052 -3.036 -3.036 134 H ARG 21 H ARG 21 2.643 -0.890 -0.890 135 HA ARG 21 HA ARG 21 1.315 -2.653 -2.653 136 1HB ARG 21 2HB ARG 21 2.240 -1.254 -1.254 137 2HB ARG 21 1HB ARG 21 1.561 -0.275 -0.275 138 1HG ARG 21 2HG ARG 21 3.808 0.065 0.065 139 2HG ARG 21 1HG ARG 21 4.498 -0.940 -0.940 140 1HD ARG 21 2HD ARG 21 2.955 1.632 1.632 141 2HD ARG 21 1HD ARG 21 4.703 1.464 1.464 142 HE ARG 21 HE ARG 21 3.538 -0.412 -0.412 143 1HH1 ARG 21 1HH1 ARG 21 3.860 3.055 3.055 144 2HH1 ARG 21 2HH1 ARG 21 3.772 3.351 3.351 145 1HH2 ARG 21 1HH2 ARG 21 3.425 0.018 0.018 146 2HH2 ARG 21 2HH2 ARG 21 3.527 1.648 1.648 147 H LYS 22 H LYS 22 4.679 -2.367 -2.367 148 HA LYS 22 HA LYS 22 5.814 -3.956 -3.956 149 1HB LYS 22 2HB LYS 22 7.021 -2.484 -2.484 150 2HB LYS 22 1HB LYS 22 6.862 -3.867 -3.867 151 1HG LYS 22 2HG LYS 22 8.886 -4.407 -4.407 152 2HG LYS 22 1HG LYS 22 7.821 -5.158 -5.158 153 1HD LYS 22 2HD LYS 22 7.930 -3.150 -3.150 154 2HD LYS 22 1HD LYS 22 8.945 -2.348 -2.348 155 1HE LYS 22 2HE LYS 22 10.778 -3.752 -3.752 156 2HE LYS 22 1HE LYS 22 9.772 -5.001 -5.001 157 1HZ LYS 22 3HZ LYS 22 10.075 -2.309 -2.309 158 2HZ LYS 22 2HZ LYS 22 11.124 -3.590 -3.590 159 3HZ LYS 22 1HZ LYS 22 9.467 -3.714 -3.714 160 H ARG 23 H ARG 23 4.345 -4.703 -4.703 161 HA ARG 23 HA ARG 23 5.023 -7.472 -7.472 162 1HB ARG 23 2HB ARG 23 4.220 -6.040 -6.040 163 2HB ARG 23 1HB ARG 23 2.595 -6.273 -6.273 164 1HG ARG 23 2HG ARG 23 2.770 -8.667 -8.667 165 2HG ARG 23 1HG ARG 23 4.486 -8.558 -8.558 166 1HD ARG 23 2HD ARG 23 3.888 -7.261 -7.261 167 2HD ARG 23 1HD ARG 23 2.186 -7.498 -7.498 168 HE ARG 23 HE ARG 23 3.417 -10.023 -10.023 169 1HH1 ARG 23 1HH1 ARG 23 2.653 -7.394 -7.394 170 2HH1 ARG 23 2HH1 ARG 23 2.518 -8.429 -8.429 171 1HH2 ARG 23 1HH2 ARG 23 3.230 -11.336 -11.336 172 2HH2 ARG 23 2HH2 ARG 23 2.841 -10.641 -10.641 173 H ARG 24 H ARG 24 2.411 -5.595 -5.595 174 HA ARG 24 HA ARG 24 0.582 -7.674 -7.674 175 1HB ARG 24 2HB ARG 24 1.049 -4.930 -4.930 176 2HB ARG 24 1HB ARG 24 0.136 -6.013 -6.013 177 1HG ARG 24 2HG ARG 24 -1.190 -6.576 -6.576 178 2HG ARG 24 1HG ARG 24 -0.547 -5.031 -5.031 179 1HD ARG 24 2HD ARG 24 -2.225 -5.517 -5.517 180 2HD ARG 24 1HD ARG 24 -2.703 -4.630 -4.630 181 HE ARG 24 HE ARG 24 -0.418 -3.373 -3.373 182 1HH1 ARG 24 1HH1 ARG 24 -3.681 -4.036 -4.036 183 2HH1 ARG 24 2HH1 ARG 24 -3.756 -2.626 -2.626 184 1HH2 ARG 24 1HH2 ARG 24 -0.561 -1.546 -1.546 185 2HH2 ARG 24 2HH2 ARG 24 -2.006 -1.226 -1.226 186 H GLU 25 H GLU 25 3.240 -6.339 -6.339 187 HA GLU 25 HA GLU 25 2.861 -7.959 -7.959 188 1HB GLU 25 2HB GLU 25 5.169 -6.414 -6.414 189 2HB GLU 25 1HB GLU 25 5.450 -7.529 -7.529 190 1HG GLU 25 2HG GLU 25 3.905 -6.381 -6.381 191 2HG GLU 25 1HG GLU 25 3.259 -5.446 -5.446 192 H GLN 26 H GLN 26 4.745 -8.427 -8.427 193 HA GLN 26 HA GLN 26 6.021 -10.835 -10.835 194 1HB GLN 26 2HB GLN 26 6.667 -9.377 -9.377 195 2HB GLN 26 1HB GLN 26 5.287 -10.060 -10.060 196 1HG GLN 26 2HG GLN 26 6.889 -11.578 -11.578 197 2HG GLN 26 1HG GLN 26 6.395 -12.350 -12.350 198 1HE2 GLN 26 2HE2 GLN 26 10.165 -11.820 -11.820 199 2HE2 GLN 26 1HE2 GLN 26 9.086 -12.473 -12.473 200 H LEU 27 H LEU 27 2.938 -10.120 -10.120 201 HA LEU 27 HA LEU 27 2.281 -12.839 -12.839 202 1HB LEU 27 2HB LEU 27 0.718 -10.273 -10.273 203 2HB LEU 27 1HB LEU 27 -0.107 -11.817 -11.817 204 HG LEU 27 HG LEU 27 2.249 -11.134 -11.134 205 1HD1 LEU 27 3HD1 LEU 27 -0.528 -10.004 -10.004 206 2HD1 LEU 27 2HD1 LEU 27 0.311 -10.377 -10.377 207 3HD1 LEU 27 1HD1 LEU 27 1.011 -9.225 -9.225 208 1HD2 LEU 27 3HD2 LEU 27 1.050 -13.420 -13.420 209 2HD2 LEU 27 2HD2 LEU 27 1.285 -12.731 -12.731 210 3HD2 LEU 27 1HD2 LEU 27 -0.291 -12.622 -12.622 211 H LYS 28 H LYS 28 1.624 -10.658 -10.658 212 HA LYS 28 HA LYS 28 -0.219 -12.299 -12.299 213 1HB LYS 28 2HB LYS 28 1.637 -10.090 -10.090 214 2HB LYS 28 1HB LYS 28 0.682 -10.981 -10.981 215 1HG LYS 28 2HG LYS 28 -1.362 -10.464 -10.464 216 2HG LYS 28 1HG LYS 28 -0.346 -9.374 -9.374 217 1HD LYS 28 2HD LYS 28 0.114 -8.005 -8.005 218 2HD LYS 28 1HD LYS 28 -0.634 -9.178 -9.178 219 1HE LYS 28 2HE LYS 28 -2.789 -8.816 -8.816 220 2HE LYS 28 1HE LYS 28 -1.987 -7.416 -7.416 221 1HZ LYS 28 2HZ LYS 28 -2.099 -7.785 -7.785 222 2HZ LYS 28 1HZ LYS 28 -3.387 -7.061 -7.061 223 3HZ LYS 28 3HZ LYS 28 -1.846 -6.357 -6.357 224 H HIS 29 H HIS 29 3.291 -12.191 -12.191 225 HA HIS 29 HA HIS 29 3.753 -13.898 -13.898 226 1HB HIS 29 2HB HIS 29 5.452 -13.254 -13.254 227 2HB HIS 29 1HB HIS 29 6.011 -14.232 -14.232 228 HD1 HIS 29 HD1 HIS 29 4.843 -12.685 -12.685 229 HD2 HIS 29 HD2 HIS 29 6.701 -10.821 -10.821 230 HE1 HIS 29 HE1 HIS 29 5.609 -10.416 -10.416 231 H LYS 30 H LYS 30 3.386 -14.467 -14.467 232 HA LYS 30 HA LYS 30 3.997 -17.229 -17.229 233 1HB LYS 30 2HB LYS 30 3.839 -15.773 -15.773 234 2HB LYS 30 1HB LYS 30 2.084 -15.836 -15.836 235 1HG LYS 30 2HG LYS 30 1.962 -18.035 -18.035 236 2HG LYS 30 1HG LYS 30 3.517 -18.442 -18.442 237 1HD LYS 30 2HD LYS 30 3.570 -16.572 -16.572 238 2HD LYS 30 1HD LYS 30 3.183 -18.259 -18.259 239 1HE LYS 30 2HE LYS 30 5.472 -18.425 -18.425 240 2HE LYS 30 1HE LYS 30 5.272 -18.643 -18.643 241 1HZ LYS 30 3HZ LYS 30 5.709 -16.011 -16.011 242 2HZ LYS 30 2HZ LYS 30 6.954 -16.954 -16.954 243 3HZ LYS 30 1HZ LYS 30 5.715 -16.348 -16.348 244 H LEU 31 H LEU 31 1.073 -15.427 -15.427 245 HA LEU 31 HA LEU 31 -0.624 -17.774 -17.774 246 1HB LEU 31 2HB LEU 31 -1.201 -15.184 -15.184 247 2HB LEU 31 1HB LEU 31 -1.475 -15.268 -15.268 248 HG LEU 31 HG LEU 31 -2.755 -17.518 -17.518 249 1HD1 LEU 31 1HD1 LEU 31 -2.242 -17.169 -17.169 250 2HD1 LEU 31 3HD1 LEU 31 -3.081 -15.618 -15.618 251 3HD1 LEU 31 2HD1 LEU 31 -3.979 -17.116 -17.116 252 1HD2 LEU 31 1HD2 LEU 31 -3.551 -15.363 -15.363 253 2HD2 LEU 31 3HD2 LEU 31 -4.764 -16.322 -16.322 254 3HD2 LEU 31 2HD2 LEU 31 -4.126 -14.855 -14.855 255 H GLU 32 H GLU 32 0.906 -15.642 -15.642 256 HA GLU 32 HA GLU 32 -0.179 -17.087 -17.087 257 1HB GLU 32 2HB GLU 32 0.720 -14.573 -14.573 258 2HB GLU 32 1HB GLU 32 2.205 -15.341 -15.341 259 1HG GLU 32 2HG GLU 32 -0.374 -15.968 -15.968 260 2HG GLU 32 1HG GLU 32 0.440 -14.441 -14.441 261 H GLN 33 H GLN 33 3.203 -16.480 -16.480 262 HA GLN 33 HA GLN 33 4.302 -18.552 -18.552 263 1HB GLN 33 2HB GLN 33 5.428 -17.369 -17.369 264 2HB GLN 33 1HB GLN 33 6.330 -18.250 -18.250 265 1HG GLN 33 2HG GLN 33 4.726 -15.914 -15.914 266 2HG GLN 33 1HG GLN 33 6.183 -15.567 -15.567 267 1HE2 GLN 33 2HE2 GLN 33 6.875 -16.065 -16.065 268 2HE2 GLN 33 1HE2 GLN 33 5.622 -15.217 -15.217 269 H LEU 34 H LEU 34 3.579 -18.443 -18.443 270 HA LEU 34 HA LEU 34 3.191 -20.114 -20.114 271 1HB LEU 34 2HB LEU 34 2.301 -21.375 -21.375 272 2HB LEU 34 1HB LEU 34 2.404 -22.362 -22.362 273 HG LEU 34 HG LEU 34 0.958 -19.709 -19.709 274 1HD1 LEU 34 2HD1 LEU 34 0.048 -22.437 -22.437 275 2HD1 LEU 34 1HD1 LEU 34 -1.093 -21.367 -21.367 276 3HD1 LEU 34 3HD1 LEU 34 -0.335 -20.861 -20.861 277 1HD2 LEU 34 3HD2 LEU 34 1.759 -21.178 -21.178 278 2HD2 LEU 34 2HD2 LEU 34 0.234 -20.292 -20.292 279 3HD2 LEU 34 1HD2 LEU 34 0.250 -22.020 -22.020 280 1HN NH2 35 1HT LEU 34 5.934 -19.820 -19.820 281 2HN NH2 35 2HT LEU 34 6.686 -21.323 -21.323 282 1H ACE 2 1HA ACE 2 4.356 22.139 22.139 283 2H ACE 2 2HA ACE 2 3.208 21.231 21.231 284 3H ACE 2 3HA ACE 2 4.423 20.377 20.377 285 H CYS 3 H CYS 3 2.910 23.167 23.167 286 HA CYS 3 HA CYS 3 1.545 21.450 21.450 287 1HB CYS 3 2HB CYS 3 3.177 23.460 23.460 288 2HB CYS 3 1HB CYS 3 1.720 24.421 24.421 289 H GLY 4 H GLY 4 -0.446 20.940 20.940 290 1HA GLY 4 2HA GLY 4 -2.274 23.169 23.169 291 2HA GLY 4 1HA GLY 4 -2.198 21.788 21.788 292 H GLY 5 H GLY 5 -3.346 19.991 19.991 293 1HA GLY 5 2HA GLY 5 -5.223 20.105 20.105 294 2HA GLY 5 1HA GLY 5 -5.149 18.865 18.865 295 H MET 6 H MET 6 -3.072 20.080 20.080 296 HA MET 6 HA MET 6 -1.699 17.659 17.659 297 1HB MET 6 2HB MET 6 -1.096 18.625 18.625 298 2HB MET 6 1HB MET 6 -0.853 19.768 19.768 299 1HG MET 6 2HG MET 6 -3.378 20.418 20.418 300 2HG MET 6 1HG MET 6 -2.888 19.797 19.797 301 1HE MET 6 1HE MET 6 -3.997 22.238 22.238 302 2HE MET 6 3HE MET 6 -3.025 23.493 23.493 303 3HE MET 6 2HE MET 6 -3.156 23.439 23.439 304 H ARG 7 H ARG 7 -4.705 18.934 18.934 305 HA ARG 7 HA ARG 7 -5.085 17.023 17.023 306 1HB ARG 7 2HB ARG 7 -6.416 19.243 19.243 307 2HB ARG 7 1HB ARG 7 -7.464 18.061 18.061 308 1HG ARG 7 2HG ARG 7 -8.418 17.980 17.980 309 2HG ARG 7 1HG ARG 7 -7.118 16.824 16.824 310 1HD ARG 7 2HD ARG 7 -6.748 19.780 19.780 311 2HD ARG 7 1HD ARG 7 -7.397 18.718 18.718 312 HE ARG 7 HE ARG 7 -4.651 18.860 18.860 313 1HH1 ARG 7 1HH1 ARG 7 -7.095 16.827 16.827 314 2HH1 ARG 7 2HH1 ARG 7 -5.939 15.818 15.818 315 1HH2 ARG 7 1HH2 ARG 7 -3.177 17.520 17.520 316 2HH2 ARG 7 2HH2 ARG 7 -3.740 16.206 16.206 317 H ARG 8 H ARG 8 -5.816 17.003 17.003 318 HA ARG 8 HA ARG 8 -7.411 14.640 14.640 319 1HB ARG 8 2HB ARG 8 -5.940 16.175 16.175 320 2HB ARG 8 1HB ARG 8 -6.651 14.603 14.603 321 1HG ARG 8 2HG ARG 8 -8.803 15.373 15.373 322 2HG ARG 8 1HG ARG 8 -8.377 16.529 16.529 323 1HD ARG 8 2HD ARG 8 -8.699 18.025 18.025 324 2HD ARG 8 1HD ARG 8 -7.015 17.627 17.627 325 HE ARG 8 HE ARG 8 -8.428 15.763 15.763 326 1HH1 ARG 8 1HH1 ARG 8 -8.439 19.260 19.260 327 2HH1 ARG 8 2HH1 ARG 8 -8.925 19.447 19.447 328 1HH2 ARG 8 1HH2 ARG 8 -9.062 16.054 16.054 329 2HH2 ARG 8 2HH2 ARG 8 -9.276 17.650 17.650 330 H LYS 9 H LYS 9 -3.969 15.280 15.280 331 HA LYS 9 HA LYS 9 -3.262 12.584 12.584 332 1HB LYS 9 2HB LYS 9 -1.795 15.081 15.081 333 2HB LYS 9 1HB LYS 9 -0.943 13.558 13.558 334 1HG LYS 9 2HG LYS 9 -1.650 12.919 12.919 335 2HG LYS 9 1HG LYS 9 -2.148 14.599 14.599 336 1HD LYS 9 2HD LYS 9 0.036 15.408 15.408 337 2HD LYS 9 1HD LYS 9 0.604 13.987 13.987 338 1HE LYS 9 2HE LYS 9 1.461 13.905 13.905 339 2HE LYS 9 1HE LYS 9 0.265 12.627 12.627 340 1HZ LYS 9 2HZ LYS 9 -0.442 15.293 15.293 341 2HZ LYS 9 1HZ LYS 9 0.069 14.020 14.020 342 3HZ LYS 9 3HZ LYS 9 -1.344 13.856 13.856 343 H ASN 10 H ASN 10 -3.302 14.494 14.494 344 HA ASN 10 HA ASN 10 -2.107 12.553 12.553 345 1HB ASN 10 2HB ASN 10 -4.157 14.628 14.628 346 2HB ASN 10 1HB ASN 10 -2.966 13.846 13.846 347 1HD2 ASN 10 2HD2 ASN 10 -0.256 15.626 15.626 348 2HD2 ASN 10 1HD2 ASN 10 -0.662 13.995 13.995 349 H ASP 11 H ASP 11 -5.469 13.209 13.209 350 HA ASP 11 HA ASP 11 -6.663 11.331 11.331 351 1HB ASP 11 2HB ASP 11 -7.739 13.232 13.232 352 2HB ASP 11 1HB ASP 11 -7.865 11.957 11.957 353 H THR 12 H THR 12 -5.611 11.113 11.113 354 HA THR 12 HA THR 12 -6.467 8.453 8.453 355 HB THR 12 HB THR 12 -4.096 9.788 9.788 356 HG1 THR 12 HG1 THR 12 -5.462 11.126 11.126 357 1HG2 THR 12 2HG2 THR 12 -4.615 7.322 7.322 358 2HG2 THR 12 1HG2 THR 12 -6.121 7.849 7.849 359 3HG2 THR 12 3HG2 THR 12 -4.572 8.328 8.328 360 H HIS 13 H HIS 13 -3.573 9.832 9.832 361 HA HIS 13 HA HIS 13 -1.928 7.538 7.538 362 1HB HIS 13 2HB HIS 13 -2.005 10.057 10.057 363 2HB HIS 13 1HB HIS 13 -1.021 8.725 8.725 364 HD1 HIS 13 HD1 HIS 13 0.399 7.565 7.565 365 HD2 HIS 13 HD2 HIS 13 -0.453 11.646 11.646 366 HE1 HIS 13 HE1 HIS 13 2.024 8.640 8.640 367 H GLN 14 H GLN 14 -4.314 8.697 8.697 368 HA GLN 14 HA GLN 14 -3.842 6.601 6.601 369 1HB GLN 14 2HB GLN 14 -5.837 8.791 8.791 370 2HB GLN 14 1HB GLN 14 -6.280 7.427 7.427 371 1HG GLN 14 2HG GLN 14 -3.786 7.843 7.843 372 2HG GLN 14 1HG GLN 14 -4.165 9.485 9.485 373 1HE2 GLN 14 2HE2 GLN 14 -6.417 7.823 7.823 374 2HE2 GLN 14 1HE2 GLN 14 -5.648 6.800 6.800 375 H GLN 15 H GLN 15 -6.301 7.206 7.206 376 HA GLN 15 HA GLN 15 -7.876 4.919 4.919 377 1HB GLN 15 2HB GLN 15 -8.203 7.025 7.025 378 2HB GLN 15 1HB GLN 15 -7.575 5.886 5.886 379 1HG GLN 15 2HG GLN 15 -9.405 4.500 4.500 380 2HG GLN 15 1HG GLN 15 -9.686 4.886 4.886 381 1HE2 GLN 15 2HE2 GLN 15 -11.349 7.244 7.244 382 2HE2 GLN 15 1HE2 GLN 15 -10.122 6.145 6.145 383 H ASP 16 H ASP 16 -5.197 5.466 5.466 384 HA ASP 16 HA ASP 16 -5.187 2.892 2.892 385 1HB ASP 16 2HB ASP 16 -3.857 5.104 5.104 386 2HB ASP 16 1HB ASP 16 -2.611 4.357 4.357 387 H ILE 17 H ILE 17 -3.610 4.212 4.212 388 HA ILE 17 HA ILE 17 -1.964 2.003 2.003 389 HB ILE 17 HB ILE 17 -3.126 4.276 4.276 390 1HG1 ILE 17 2HG1 ILE 17 -0.258 3.407 3.407 391 2HG1 ILE 17 1HG1 ILE 17 -1.109 4.458 4.458 392 1HG2 ILE 17 3HG2 ILE 17 -1.798 1.802 1.802 393 2HG2 ILE 17 2HG2 ILE 17 -1.530 3.361 3.361 394 3HG2 ILE 17 1HG2 ILE 17 -3.164 2.709 2.709 395 1HD1 ILE 17 1HD1 ILE 17 -1.127 5.145 5.145 396 2HD1 ILE 17 3HD1 ILE 17 0.305 5.514 5.514 397 3HD1 ILE 17 2HD1 ILE 17 -1.254 6.213 6.213 398 H ASP 18 H ASP 18 -4.831 2.950 2.950 399 HA ASP 18 HA ASP 18 -5.265 0.626 0.626 400 1HB ASP 18 2HB ASP 18 -6.973 2.892 2.892 401 2HB ASP 18 1HB ASP 18 -7.844 1.424 1.424 402 H ASP 19 H ASP 19 -6.123 1.314 1.314 403 HA ASP 19 HA ASP 19 -7.806 -1.000 -1.000 404 1HB ASP 19 2HB ASP 19 -7.832 1.146 1.146 405 2HB ASP 19 1HB ASP 19 -6.416 0.481 0.481 406 H LEU 20 H LEU 20 -4.402 -0.267 -0.267 407 HA LEU 20 HA LEU 20 -3.714 -2.590 -2.590 408 1HB LEU 20 2HB LEU 20 -2.174 -0.584 -0.584 409 2HB LEU 20 1HB LEU 20 -1.383 -2.063 -2.063 410 HG LEU 20 HG LEU 20 -2.923 -0.272 -0.272 411 1HD1 LEU 20 3HD1 LEU 20 -0.911 0.822 0.822 412 2HD1 LEU 20 2HD1 LEU 20 0.080 -0.287 -0.287 413 3HD1 LEU 20 1HD1 LEU 20 -0.946 0.897 0.897 414 1HD2 LEU 20 1HD2 LEU 20 -0.981 -2.568 -2.568 415 2HD2 LEU 20 3HD2 LEU 20 -2.599 -2.419 -2.419 416 3HD2 LEU 20 2HD2 LEU 20 -1.273 -1.455 -1.455 417 H LYS 21 H LYS 21 -3.864 -1.823 -1.823 418 HA LYS 21 HA LYS 21 -2.650 -4.194 -4.194 419 1HB LYS 21 2HB LYS 21 -4.492 -2.146 -2.146 420 2HB LYS 21 1HB LYS 21 -4.130 -3.626 -3.626 421 1HG LYS 21 2HG LYS 21 -1.716 -3.161 -3.161 422 2HG LYS 21 1HG LYS 21 -2.072 -1.681 -1.681 423 1HD LYS 21 2HD LYS 21 -3.145 -0.687 -0.687 424 2HD LYS 21 1HD LYS 21 -3.145 -2.216 -2.216 425 1HE LYS 21 2HE LYS 21 -1.275 -1.283 -1.283 426 2HE LYS 21 1HE LYS 21 -0.505 -2.004 -2.004 427 1HZ LYS 21 2HZ LYS 21 -1.128 0.233 0.233 428 2HZ LYS 21 1HZ LYS 21 -1.219 0.806 0.806 429 3HZ LYS 21 3HZ LYS 21 0.234 0.155 0.155 430 H ARG 22 H ARG 22 -6.078 -3.299 -3.299 431 HA ARG 22 HA ARG 22 -7.175 -5.753 -5.753 432 1HB ARG 22 2HB ARG 22 -9.195 -5.049 -5.049 433 2HB ARG 22 1HB ARG 22 -8.570 -3.767 -3.767 434 1HG ARG 22 2HG ARG 22 -7.452 -2.740 -2.740 435 2HG ARG 22 1HG ARG 22 -7.981 -4.054 -4.054 436 1HD ARG 22 2HD ARG 22 -9.825 -2.153 -2.153 437 2HD ARG 22 1HD ARG 22 -9.426 -2.055 -2.055 438 HE ARG 22 HE ARG 22 -10.783 -3.923 -3.923 439 1HH1 ARG 22 1HH1 ARG 22 -10.518 -3.328 -3.328 440 2HH1 ARG 22 2HH1 ARG 22 -11.858 -4.348 -4.348 441 1HH2 ARG 22 1HH2 ARG 22 -12.516 -5.241 -5.241 442 2HH2 ARG 22 2HH2 ARG 22 -12.978 -5.424 -5.424 443 H GLN 23 H GLN 23 -5.856 -4.699 -4.699 444 HA GLN 23 HA GLN 23 -6.850 -6.899 -6.899 445 1HB GLN 23 2HB GLN 23 -6.106 -4.718 -4.718 446 2HB GLN 23 1HB GLN 23 -4.447 -5.148 -5.148 447 1HG GLN 23 2HG GLN 23 -4.865 -5.756 -5.756 448 2HG GLN 23 1HG GLN 23 -4.692 -7.227 -7.227 449 1HE2 GLN 23 2HE2 GLN 23 -7.697 -8.125 -8.125 450 2HE2 GLN 23 1HE2 GLN 23 -6.007 -8.283 -8.283 451 H ASN 24 H ASN 24 -3.565 -6.096 -6.096 452 HA ASN 24 HA ASN 24 -2.405 -8.580 -8.580 453 1HB ASN 24 2HB ASN 24 -1.668 -6.323 -6.323 454 2HB ASN 24 1HB ASN 24 -0.795 -7.847 -7.847 455 1HD2 ASN 24 2HD2 ASN 24 0.679 -5.535 -5.535 456 2HD2 ASN 24 1HD2 ASN 24 0.123 -5.176 -5.176 457 H ALA 25 H ALA 25 -4.245 -7.510 -7.510 458 HA ALA 25 HA ALA 25 -3.546 -9.529 -9.529 459 1HB ALA 25 2HB ALA 25 -6.133 -7.995 -7.995 460 2HB ALA 25 1HB ALA 25 -5.780 -9.050 -9.050 461 3HB ALA 25 3HB ALA 25 -4.801 -7.609 -7.609 462 H LEU 26 H LEU 26 -6.406 -9.352 -9.352 463 HA LEU 26 HA LEU 26 -7.338 -11.957 -11.957 464 1HB LEU 26 2HB LEU 26 -7.812 -9.941 -9.941 465 2HB LEU 26 1HB LEU 26 -8.336 -11.602 -11.602 466 HG LEU 26 HG LEU 26 -9.345 -11.384 -11.384 467 1HD1 LEU 26 3HD1 LEU 26 -8.246 -9.070 -9.070 468 2HD1 LEU 26 2HD1 LEU 26 -9.493 -8.505 -8.505 469 3HD1 LEU 26 1HD1 LEU 26 -9.947 -9.180 -9.180 470 1HD2 LEU 26 2HD2 LEU 26 -10.445 -11.488 -11.488 471 2HD2 LEU 26 1HD2 LEU 26 -11.419 -11.046 -11.046 472 3HD2 LEU 26 3HD2 LEU 26 -10.807 -9.793 -9.793 473 H LEU 27 H LEU 27 -5.323 -10.717 -10.717 474 HA LEU 27 HA LEU 27 -5.011 -13.164 -13.164 475 1HB LEU 27 2HB LEU 27 -3.475 -10.594 -10.594 476 2HB LEU 27 1HB LEU 27 -2.771 -11.995 -11.995 477 HG LEU 27 HG LEU 27 -5.174 -12.165 -12.165 478 1HD1 LEU 27 1HD1 LEU 27 -6.076 -10.297 -10.297 479 2HD1 LEU 27 3HD1 LEU 27 -4.939 -9.204 -9.204 480 3HD1 LEU 27 2HD1 LEU 27 -6.210 -9.984 -9.984 481 1HD2 LEU 27 2HD2 LEU 27 -2.832 -10.423 -10.423 482 2HD2 LEU 27 1HD2 LEU 27 -3.424 -11.871 -11.871 483 3HD2 LEU 27 3HD2 LEU 27 -4.274 -10.338 -10.338 484 H GLU 28 H GLU 28 -2.806 -11.544 -11.544 485 HA GLU 28 HA GLU 28 -0.866 -13.562 -13.562 486 1HB GLU 28 2HB GLU 28 -0.634 -11.256 -11.256 487 2HB GLU 28 1HB GLU 28 -1.711 -11.735 -11.735 488 1HG GLU 28 2HG GLU 28 0.244 -12.306 -12.306 489 2HG GLU 28 1HG GLU 28 0.067 -13.782 -13.782 490 H GLN 29 H GLN 29 -3.783 -13.057 -13.057 491 HA GLN 29 HA GLN 29 -3.458 -15.121 -15.121 492 1HB GLN 29 2HB GLN 29 -5.262 -13.366 -13.366 493 2HB GLN 29 1HB GLN 29 -6.097 -14.289 -14.289 494 1HG GLN 29 2HG GLN 29 -7.077 -15.149 -15.149 495 2HG GLN 29 1HG GLN 29 -5.768 -16.298 -16.298 496 1HE2 GLN 29 2HE2 GLN 29 -5.747 -13.994 -13.994 497 2HE2 GLN 29 1HE2 GLN 29 -7.025 -13.935 -13.935 498 H GLN 30 H GLN 30 -4.446 -15.229 -15.229 499 HA GLN 30 HA GLN 30 -5.221 -18.046 -18.046 500 1HB GLN 30 2HB GLN 30 -6.323 -16.155 -16.155 501 2HB GLN 30 1HB GLN 30 -5.034 -16.597 -16.597 502 1HG GLN 30 2HG GLN 30 -5.749 -18.919 -18.919 503 2HG GLN 30 1HG GLN 30 -6.952 -18.581 -18.581 504 1HE2 GLN 30 2HE2 GLN 30 -9.328 -17.959 -17.959 505 2HE2 GLN 30 1HE2 GLN 30 -8.942 -18.754 -18.754 506 H VAL 31 H VAL 31 -2.615 -16.015 -16.015 507 HA VAL 31 HA VAL 31 -1.291 -18.027 -18.027 508 HB VAL 31 HB VAL 31 -0.142 -15.517 -15.517 509 1HG1 VAL 31 3HG1 VAL 31 0.884 -17.588 -17.588 510 2HG1 VAL 31 2HG1 VAL 31 1.273 -15.910 -15.910 511 3HG1 VAL 31 1HG1 VAL 31 1.759 -16.601 -16.601 512 1HG2 VAL 31 3HG2 VAL 31 -2.170 -15.695 -15.695 513 2HG2 VAL 31 2HG2 VAL 31 -1.111 -14.307 -14.307 514 3HG2 VAL 31 1HG2 VAL 31 -0.718 -15.513 -15.513 515 H ARG 32 H ARG 32 -1.128 -16.958 -16.958 516 HA ARG 32 HA ARG 32 1.236 -18.299 -18.299 517 1HB ARG 32 2HB ARG 32 0.335 -18.192 -18.192 518 2HB ARG 32 1HB ARG 32 0.228 -16.645 -16.645 519 1HG ARG 32 2HG ARG 32 -2.120 -16.996 -16.996 520 2HG ARG 32 1HG ARG 32 -2.050 -18.639 -18.639 521 1HD ARG 32 2HD ARG 32 -1.646 -16.080 -16.080 522 2HD ARG 32 1HD ARG 32 -3.016 -17.179 -17.179 523 HE ARG 32 HE ARG 32 -0.434 -17.508 -17.508 524 1HH1 ARG 32 1HH1 ARG 32 -3.228 -19.194 -19.194 525 2HH1 ARG 32 2HH1 ARG 32 -2.971 -20.593 -20.593 526 1HH2 ARG 32 1HH2 ARG 32 -0.134 -19.352 -19.352 527 2HH2 ARG 32 2HH2 ARG 32 -1.235 -20.684 -20.684 528 H ALA 33 H ALA 33 -2.062 -19.407 -19.407 529 HA ALA 33 HA ALA 33 -1.802 -21.889 -21.889 530 1HB ALA 33 1HB ALA 33 -3.981 -20.829 -20.829 531 2HB ALA 33 3HB ALA 33 -3.627 -21.277 -21.277 532 3HB ALA 33 2HB ALA 33 -3.843 -22.530 -22.530 533 H LEU 34 H LEU 34 -1.069 -20.812 -20.812 534 HA LEU 34 HA LEU 34 -0.361 -23.540 -23.540 535 1HB LEU 34 2HB LEU 34 -0.907 -20.976 -20.976 536 2HB LEU 34 1HB LEU 34 0.236 -22.090 -22.090 537 HG LEU 34 HG LEU 34 -2.348 -23.186 -23.186 538 1HD1 LEU 34 1HD1 LEU 34 -1.987 -21.515 -21.515 539 2HD1 LEU 34 3HD1 LEU 34 -3.258 -22.731 -22.731 540 3HD1 LEU 34 2HD1 LEU 34 -3.229 -21.368 -21.368 541 1HD2 LEU 34 1HD2 LEU 34 -0.339 -23.818 -23.818 542 2HD2 LEU 34 3HD2 LEU 34 -0.908 -24.847 -24.847 543 3HD2 LEU 34 2HD2 LEU 34 -1.960 -24.510 -24.510 544 1HN NH2 35 1HT LEU 34 1.621 -23.897 -23.897 545 2HN NH2 35 2HT LEU 34 3.029 -23.006 -23.006 Start of MODEL 38 1 1H ACE 2 1HA ACE 2 5.161 27.261 27.261 2 2H ACE 2 2HA ACE 2 5.467 26.159 26.159 3 3H ACE 2 3HA ACE 2 4.263 27.438 27.438 4 H CYS 3 H CYS 3 2.207 27.104 27.104 5 HA CYS 3 HA CYS 3 0.340 25.954 25.954 6 1HB CYS 3 2HB CYS 3 2.440 25.048 25.048 7 2HB CYS 3 1HB CYS 3 0.894 24.201 24.201 8 H GLY 4 H GLY 4 1.920 24.972 24.972 9 1HA GLY 4 2HA GLY 4 1.585 23.208 23.208 10 2HA GLY 4 1HA GLY 4 0.718 22.343 22.343 11 H GLY 5 H GLY 5 1.686 20.572 20.572 12 1HA GLY 5 2HA GLY 5 4.467 20.482 20.482 13 2HA GLY 5 1HA GLY 5 4.133 19.584 19.584 14 H VAL 6 H VAL 6 2.086 19.983 19.983 15 HA VAL 6 HA VAL 6 1.354 17.252 17.252 16 HB VAL 6 HB VAL 6 -0.015 19.066 19.066 17 1HG1 VAL 6 3HG1 VAL 6 2.151 20.180 20.180 18 2HG1 VAL 6 2HG1 VAL 6 1.845 19.136 19.136 19 3HG1 VAL 6 1HG1 VAL 6 0.635 20.318 20.318 20 1HG2 VAL 6 3HG2 VAL 6 0.791 16.614 16.614 21 2HG2 VAL 6 2HG2 VAL 6 -0.816 17.181 17.181 22 3HG2 VAL 6 1HG2 VAL 6 -0.027 17.818 17.818 23 H GLN 7 H GLN 7 3.856 19.119 19.119 24 HA GLN 7 HA GLN 7 4.652 17.190 17.190 25 1HB GLN 7 2HB GLN 7 5.393 19.716 19.716 26 2HB GLN 7 1HB GLN 7 6.723 18.929 18.929 27 1HG GLN 7 2HG GLN 7 5.915 18.009 18.009 28 2HG GLN 7 1HG GLN 7 6.993 19.390 19.390 29 1HE2 GLN 7 2HE2 GLN 7 8.924 16.108 16.108 30 2HE2 GLN 7 1HE2 GLN 7 7.694 16.719 16.719 31 H ALA 8 H ALA 8 5.728 17.797 17.797 32 HA ALA 8 HA ALA 8 7.760 15.830 15.830 33 1HB ALA 8 2HB ALA 8 7.424 17.681 17.681 34 2HB ALA 8 1HB ALA 8 6.092 16.735 16.735 35 3HB ALA 8 3HB ALA 8 7.734 16.091 16.091 36 H GLU 9 H GLU 9 4.381 15.744 15.744 37 HA GLU 9 HA GLU 9 4.390 13.044 13.044 38 1HB GLU 9 2HB GLU 9 2.243 15.001 15.001 39 2HB GLU 9 1HB GLU 9 1.829 13.303 13.303 40 1HG GLU 9 2HG GLU 9 3.552 14.604 14.604 41 2HG GLU 9 1HG GLU 9 1.841 15.033 15.033 42 H GLU 10 H GLU 10 3.866 14.578 14.578 43 HA GLU 10 HA GLU 10 2.748 12.385 12.385 44 1HB GLU 10 2HB GLU 10 2.954 14.819 14.819 45 2HB GLU 10 1HB GLU 10 4.599 14.398 14.398 46 1HG GLU 10 2HG GLU 10 3.400 12.343 12.343 47 2HG GLU 10 1HG GLU 10 1.997 13.410 13.410 48 H GLN 11 H GLN 11 6.105 13.403 13.403 49 HA GLN 11 HA GLN 11 7.347 11.465 11.465 50 1HB GLN 11 2HB GLN 11 8.203 13.189 13.189 51 2HB GLN 11 1HB GLN 11 9.231 11.816 11.816 52 1HG GLN 11 2HG GLN 11 8.248 13.513 13.513 53 2HG GLN 11 1HG GLN 11 9.505 14.188 14.188 54 1HE2 GLN 11 2HE2 GLN 11 10.669 11.692 11.692 55 2HE2 GLN 11 1HE2 GLN 11 9.262 12.640 12.640 56 H LYS 12 H LYS 12 6.273 11.388 11.388 57 HA LYS 12 HA LYS 12 7.364 8.758 8.758 58 1HB LYS 12 2HB LYS 12 6.811 10.692 10.692 59 2HB LYS 12 1HB LYS 12 5.205 9.961 9.961 60 1HG LYS 12 2HG LYS 12 7.554 8.138 8.138 61 2HG LYS 12 1HG LYS 12 7.106 9.122 9.122 62 1HD LYS 12 2HD LYS 12 4.664 8.262 8.262 63 2HD LYS 12 1HD LYS 12 5.578 6.933 6.933 64 1HE LYS 12 2HE LYS 12 5.825 7.905 7.905 65 2HE LYS 12 1HE LYS 12 4.987 6.441 6.441 66 1HZ LYS 12 2HZ LYS 12 7.156 5.756 5.756 67 2HZ LYS 12 1HZ LYS 12 7.882 7.040 7.040 68 3HZ LYS 12 3HZ LYS 12 7.132 5.785 5.785 69 H LEU 13 H LEU 13 4.299 10.133 10.133 70 HA LEU 13 HA LEU 13 2.700 7.817 7.817 71 1HB LEU 13 2HB LEU 13 2.402 10.336 10.336 72 2HB LEU 13 1HB LEU 13 1.282 9.001 9.001 73 HG LEU 13 HG LEU 13 1.815 9.721 9.721 74 1HD1 LEU 13 3HD1 LEU 13 1.448 11.857 11.857 75 2HD1 LEU 13 2HD1 LEU 13 -0.235 11.336 11.336 76 3HD1 LEU 13 1HD1 LEU 13 0.636 11.716 11.716 77 1HD2 LEU 13 1HD2 LEU 13 0.184 7.951 7.951 78 2HD2 LEU 13 3HD2 LEU 13 -0.316 8.846 8.846 79 3HD2 LEU 13 2HD2 LEU 13 -0.873 9.354 9.354 80 H ILE 14 H ILE 14 4.347 9.125 9.125 81 HA ILE 14 HA ILE 14 3.538 7.117 7.117 82 HB ILE 14 HB ILE 14 6.101 8.736 8.736 83 1HG1 ILE 14 2HG1 ILE 14 3.644 9.385 9.385 84 2HG1 ILE 14 1HG1 ILE 14 3.704 9.863 9.863 85 1HG2 ILE 14 3HG2 ILE 14 6.016 6.744 6.744 86 2HG2 ILE 14 2HG2 ILE 14 4.573 7.434 7.434 87 3HG2 ILE 14 1HG2 ILE 14 6.114 8.285 8.285 88 1HD1 ILE 14 1HD1 ILE 14 6.127 10.457 10.457 89 2HD1 ILE 14 3HD1 ILE 14 4.688 11.406 11.406 90 3HD1 ILE 14 2HD1 ILE 14 5.351 11.417 11.417 91 H SER 15 H SER 15 6.546 7.452 7.452 92 HA SER 15 HA SER 15 7.763 5.069 5.069 93 1HB SER 15 2HB SER 15 8.049 6.198 6.198 94 2HB SER 15 1HB SER 15 9.246 5.323 5.323 95 HG SER 15 HG SER 15 9.112 7.125 7.125 96 H GLU 16 H GLU 16 5.283 5.668 5.668 97 HA GLU 16 HA GLU 16 5.453 3.147 3.147 98 1HB GLU 16 2HB GLU 16 3.507 5.396 5.396 99 2HB GLU 16 1HB GLU 16 2.906 3.830 3.830 100 1HG GLU 16 2HG GLU 16 4.608 3.708 3.708 101 2HG GLU 16 1HG GLU 16 5.384 5.172 5.172 102 H GLU 17 H GLU 17 3.082 4.402 4.402 103 HA GLU 17 HA GLU 17 1.747 1.964 1.964 104 1HB GLU 17 2HB GLU 17 0.953 3.003 3.003 105 2HB GLU 17 1HB GLU 17 0.765 4.068 4.068 106 1HG GLU 17 2HG GLU 17 2.774 5.296 5.296 107 2HG GLU 17 1HG GLU 17 3.123 4.162 4.162 108 H ASP 18 H ASP 18 4.679 3.296 3.296 109 HA ASP 18 HA ASP 18 4.938 1.590 1.590 110 1HB ASP 18 2HB ASP 18 6.337 3.679 3.679 111 2HB ASP 18 1HB ASP 18 7.309 2.538 2.538 112 H LEU 19 H LEU 19 5.968 1.255 1.255 113 HA LEU 19 HA LEU 19 7.402 -1.164 -1.164 114 1HB LEU 19 2HB LEU 19 7.198 0.494 0.494 115 2HB LEU 19 1HB LEU 19 5.884 -0.585 -0.585 116 HG LEU 19 HG LEU 19 8.510 -1.772 -1.772 117 1HD1 LEU 19 3HD1 LEU 19 8.963 0.057 0.057 118 2HD1 LEU 19 2HD1 LEU 19 7.915 -0.807 -0.807 119 3HD1 LEU 19 1HD1 LEU 19 9.401 -1.560 -1.560 120 1HD2 LEU 19 2HD2 LEU 19 6.078 -2.524 -2.524 121 2HD2 LEU 19 1HD2 LEU 19 7.044 -3.493 -3.493 122 3HD2 LEU 19 3HD2 LEU 19 7.611 -3.214 -3.214 123 H LEU 20 H LEU 20 3.998 -0.446 -0.446 124 HA LEU 20 HA LEU 20 3.154 -3.099 -3.099 125 1HB LEU 20 2HB LEU 20 1.821 -0.556 -0.556 126 2HB LEU 20 1HB LEU 20 0.924 -2.051 -2.051 127 HG LEU 20 HG LEU 20 2.283 -1.472 -1.472 128 1HD1 LEU 20 2HD1 LEU 20 0.543 0.309 0.309 129 2HD1 LEU 20 1HD1 LEU 20 -0.642 -0.955 -0.955 130 3HD1 LEU 20 3HD1 LEU 20 0.390 -0.355 -0.355 131 1HD2 LEU 20 1HD2 LEU 20 1.543 -3.791 -3.791 132 2HD2 LEU 20 3HD2 LEU 20 0.640 -3.098 -3.098 133 3HD2 LEU 20 2HD2 LEU 20 -0.096 -3.192 -3.192 134 H ARG 21 H ARG 21 3.613 -1.279 -1.279 135 HA ARG 21 HA ARG 21 2.324 -3.057 -3.057 136 1HB ARG 21 2HB ARG 21 4.706 -1.261 -1.261 137 2HB ARG 21 1HB ARG 21 3.666 -1.991 -1.991 138 1HG ARG 21 2HG ARG 21 1.775 -0.802 -0.802 139 2HG ARG 21 1HG ARG 21 3.122 0.293 0.293 140 1HD ARG 21 2HD ARG 21 1.998 -0.468 -0.468 141 2HD ARG 21 1HD ARG 21 1.929 1.114 1.114 142 HE ARG 21 HE ARG 21 4.634 0.257 0.257 143 1HH1 ARG 21 1HH1 ARG 21 1.917 1.512 1.512 144 2HH1 ARG 21 2HH1 ARG 21 2.917 2.248 2.248 145 1HH2 ARG 21 1HH2 ARG 21 5.900 1.232 1.232 146 2HH2 ARG 21 2HH2 ARG 21 5.152 2.092 2.092 147 H LYS 22 H LYS 22 5.632 -2.916 -2.916 148 HA LYS 22 HA LYS 22 6.744 -4.941 -4.941 149 1HB LYS 22 2HB LYS 22 7.973 -3.310 -3.310 150 2HB LYS 22 1HB LYS 22 7.561 -4.417 -4.417 151 1HG LYS 22 2HG LYS 22 8.536 -6.211 -6.211 152 2HG LYS 22 1HG LYS 22 9.439 -4.800 -4.800 153 1HD LYS 22 2HD LYS 22 10.875 -5.493 -5.493 154 2HD LYS 22 1HD LYS 22 9.796 -4.501 -4.501 155 1HE LYS 22 2HE LYS 22 8.402 -6.739 -6.739 156 2HE LYS 22 1HE LYS 22 9.950 -7.488 -7.488 157 1HZ LYS 22 1HZ LYS 22 9.514 -5.553 -5.553 158 2HZ LYS 22 3HZ LYS 22 9.598 -7.236 -7.236 159 3HZ LYS 22 2HZ LYS 22 10.959 -6.376 -6.376 160 H ARG 23 H ARG 23 5.145 -5.059 -5.059 161 HA ARG 23 HA ARG 23 5.494 -7.881 -7.881 162 1HB ARG 23 2HB ARG 23 4.858 -5.925 -5.925 163 2HB ARG 23 1HB ARG 23 3.230 -6.491 -6.491 164 1HG ARG 23 2HG ARG 23 5.389 -8.476 -8.476 165 2HG ARG 23 1HG ARG 23 4.544 -7.625 -7.625 166 1HD ARG 23 2HD ARG 23 2.387 -8.347 -8.347 167 2HD ARG 23 1HD ARG 23 3.444 -9.547 -9.547 168 HE ARG 23 HE ARG 23 2.420 -9.597 -9.597 169 1HH1 ARG 23 1HH1 ARG 23 5.178 -10.470 -10.470 170 2HH1 ARG 23 2HH1 ARG 23 5.668 -11.750 -11.750 171 1HH2 ARG 23 1HH2 ARG 23 3.094 -11.275 -11.275 172 2HH2 ARG 23 2HH2 ARG 23 4.500 -12.205 -12.205 173 H ARG 24 H ARG 24 3.022 -5.819 -5.819 174 HA ARG 24 HA ARG 24 0.946 -7.723 -7.723 175 1HB ARG 24 2HB ARG 24 0.698 -5.250 -5.250 176 2HB ARG 24 1HB ARG 24 1.509 -5.460 -5.460 177 1HG ARG 24 2HG ARG 24 -0.246 -7.157 -7.157 178 2HG ARG 24 1HG ARG 24 -1.100 -6.728 -6.728 179 1HD ARG 24 2HD ARG 24 -0.998 -4.303 -4.303 180 2HD ARG 24 1HD ARG 24 -0.535 -4.982 -4.982 181 HE ARG 24 HE ARG 24 -2.846 -6.323 -6.323 182 1HH1 ARG 24 1HH1 ARG 24 -1.878 -3.072 -3.072 183 2HH1 ARG 24 2HH1 ARG 24 -3.446 -2.640 -2.640 184 1HH2 ARG 24 1HH2 ARG 24 -4.873 -5.720 -5.720 185 2HH2 ARG 24 2HH2 ARG 24 -5.128 -4.126 -4.126 186 H GLU 25 H GLU 25 3.702 -6.972 -6.972 187 HA GLU 25 HA GLU 25 2.914 -8.622 -8.622 188 1HB GLU 25 2HB GLU 25 5.584 -7.492 -7.492 189 2HB GLU 25 1HB GLU 25 5.377 -8.466 -8.466 190 1HG GLU 25 2HG GLU 25 3.941 -6.874 -6.874 191 2HG GLU 25 1HG GLU 25 3.649 -6.050 -6.050 192 H GLN 26 H GLN 26 5.084 -9.098 -9.098 193 HA GLN 26 HA GLN 26 5.970 -11.688 -11.688 194 1HB GLN 26 2HB GLN 26 5.775 -10.151 -10.151 195 2HB GLN 26 1HB GLN 26 6.227 -11.856 -11.856 196 1HG GLN 26 2HG GLN 26 7.891 -11.112 -11.112 197 2HG GLN 26 1HG GLN 26 7.695 -9.525 -9.525 198 1HE2 GLN 26 2HE2 GLN 26 9.371 -12.512 -12.512 199 2HE2 GLN 26 1HE2 GLN 26 8.243 -12.930 -12.930 200 H LEU 27 H LEU 27 3.067 -10.530 -10.530 201 HA LEU 27 HA LEU 27 2.185 -13.031 -13.031 202 1HB LEU 27 2HB LEU 27 0.863 -10.402 -10.402 203 2HB LEU 27 1HB LEU 27 -0.127 -11.810 -11.810 204 HG LEU 27 HG LEU 27 2.191 -10.874 -10.874 205 1HD1 LEU 27 3HD1 LEU 27 0.168 -9.280 -9.280 206 2HD1 LEU 27 2HD1 LEU 27 -0.741 -10.526 -10.526 207 3HD1 LEU 27 1HD1 LEU 27 0.645 -9.760 -9.760 208 1HD2 LEU 27 2HD2 LEU 27 0.156 -13.063 -13.063 209 2HD2 LEU 27 1HD2 LEU 27 1.847 -13.077 -13.077 210 3HD2 LEU 27 3HD2 LEU 27 0.633 -12.302 -12.302 211 H LYS 28 H LYS 28 1.159 -11.190 -11.190 212 HA LYS 28 HA LYS 28 -0.514 -13.198 -13.198 213 1HB LYS 28 2HB LYS 28 -0.269 -11.970 -11.970 214 2HB LYS 28 1HB LYS 28 -0.677 -10.913 -10.913 215 1HG LYS 28 2HG LYS 28 1.595 -10.156 -10.156 216 2HG LYS 28 1HG LYS 28 2.167 -11.385 -11.385 217 1HD LYS 28 2HD LYS 28 0.102 -9.365 -9.365 218 2HD LYS 28 1HD LYS 28 1.821 -8.968 -8.968 219 1HE LYS 28 2HE LYS 28 2.298 -10.644 -10.644 220 2HE LYS 28 1HE LYS 28 0.797 -11.510 -11.510 221 1HZ LYS 28 3HZ LYS 28 0.973 -8.817 -8.817 222 2HZ LYS 28 2HZ LYS 28 0.721 -10.268 -10.268 223 3HZ LYS 28 1HZ LYS 28 -0.444 -9.714 -9.714 224 H HIS 29 H HIS 29 2.942 -12.680 -12.680 225 HA HIS 29 HA HIS 29 3.481 -14.394 -14.394 226 1HB HIS 29 2HB HIS 29 5.136 -13.354 -13.354 227 2HB HIS 29 1HB HIS 29 5.796 -14.537 -14.537 228 HD1 HIS 29 HD1 HIS 29 4.538 -13.542 -13.542 229 HD2 HIS 29 HD2 HIS 29 6.290 -11.005 -11.005 230 HE1 HIS 29 HE1 HIS 29 5.187 -11.434 -11.434 231 H LYS 30 H LYS 30 3.047 -14.936 -14.936 232 HA LYS 30 HA LYS 30 4.006 -17.637 -17.637 233 1HB LYS 30 2HB LYS 30 2.439 -15.942 -15.942 234 2HB LYS 30 1HB LYS 30 2.557 -17.682 -17.682 235 1HG LYS 30 2HG LYS 30 5.080 -16.218 -16.218 236 2HG LYS 30 1HG LYS 30 4.383 -15.988 -15.988 237 1HD LYS 30 2HD LYS 30 4.773 -18.739 -18.739 238 2HD LYS 30 1HD LYS 30 6.048 -17.930 -17.930 239 1HE LYS 30 2HE LYS 30 4.770 -17.898 -17.898 240 2HE LYS 30 1HE LYS 30 3.261 -18.196 -18.196 241 1HZ LYS 30 2HZ LYS 30 5.491 -20.146 -20.146 242 2HZ LYS 30 1HZ LYS 30 4.209 -20.154 -20.154 243 3HZ LYS 30 3HZ LYS 30 3.902 -20.410 -20.410 244 H LEU 31 H LEU 31 0.846 -16.102 -16.102 245 HA LEU 31 HA LEU 31 -0.545 -18.644 -18.644 246 1HB LEU 31 2HB LEU 31 -1.465 -15.799 -15.799 247 2HB LEU 31 1HB LEU 31 -2.527 -17.206 -17.206 248 HG LEU 31 HG LEU 31 -0.847 -16.528 -16.528 249 1HD1 LEU 31 2HD1 LEU 31 -2.913 -15.004 -15.004 250 2HD1 LEU 31 1HD1 LEU 31 -3.813 -16.266 -16.266 251 3HD1 LEU 31 3HD1 LEU 31 -2.594 -15.329 -15.329 252 1HD2 LEU 31 1HD2 LEU 31 -2.748 -18.690 -18.690 253 2HD2 LEU 31 3HD2 LEU 31 -1.338 -18.758 -18.758 254 3HD2 LEU 31 2HD2 LEU 31 -2.857 -18.089 -18.089 255 H GLU 32 H GLU 32 1.024 -16.512 -16.512 256 HA GLU 32 HA GLU 32 -0.476 -17.492 -17.492 257 1HB GLU 32 2HB GLU 32 0.330 -15.118 -15.118 258 2HB GLU 32 1HB GLU 32 1.979 -15.726 -15.726 259 1HG GLU 32 2HG GLU 32 1.083 -16.957 -16.957 260 2HG GLU 32 1HG GLU 32 -0.236 -15.789 -15.789 261 H GLN 33 H GLN 33 3.041 -17.278 -17.278 262 HA GLN 33 HA GLN 33 3.379 -19.743 -19.743 263 1HB GLN 33 2HB GLN 33 4.696 -17.691 -17.691 264 2HB GLN 33 1HB GLN 33 5.529 -17.839 -17.839 265 1HG GLN 33 2HG GLN 33 6.320 -20.075 -20.075 266 2HG GLN 33 1HG GLN 33 5.436 -19.992 -19.992 267 1HE2 GLN 33 2HE2 GLN 33 7.679 -17.381 -17.381 268 2HE2 GLN 33 1HE2 GLN 33 6.010 -17.654 -17.654 269 H LEU 34 H LEU 34 5.091 -18.340 -18.340 270 HA LEU 34 HA LEU 34 5.913 -20.896 -20.896 271 1HB LEU 34 2HB LEU 34 6.043 -18.091 -18.091 272 2HB LEU 34 1HB LEU 34 6.330 -19.419 -19.419 273 HG LEU 34 HG LEU 34 8.004 -20.337 -20.337 274 1HD1 LEU 34 3HD1 LEU 34 7.418 -17.653 -17.653 275 2HD1 LEU 34 2HD1 LEU 34 8.891 -18.565 -18.565 276 3HD1 LEU 34 1HD1 LEU 34 7.319 -19.247 -19.247 277 1HD2 LEU 34 1HD2 LEU 34 8.260 -17.804 -17.804 278 2HD2 LEU 34 3HD2 LEU 34 9.134 -19.326 -19.326 279 3HD2 LEU 34 2HD2 LEU 34 9.581 -18.200 -18.200 280 1HN NH2 35 1HT LEU 34 3.397 -21.597 -21.597 281 2HN NH2 35 2HT LEU 34 2.566 -21.528 -21.528 282 1H ACE 2 1HA ACE 2 2.564 26.879 26.879 283 2H ACE 2 2HA ACE 2 1.372 27.783 27.783 284 3H ACE 2 3HA ACE 2 1.652 26.077 26.077 285 H CYS 3 H CYS 3 1.562 24.806 24.806 286 HA CYS 3 HA CYS 3 0.158 23.931 23.931 287 1HB CYS 3 2HB CYS 3 -0.700 26.823 26.823 288 2HB CYS 3 1HB CYS 3 -1.140 25.540 25.540 289 H GLY 4 H GLY 4 -1.002 22.710 22.710 290 1HA GLY 4 2HA GLY 4 -3.527 23.872 23.872 291 2HA GLY 4 1HA GLY 4 -2.768 22.403 22.403 292 H GLY 5 H GLY 5 -4.058 20.736 20.736 293 1HA GLY 5 2HA GLY 5 -5.899 20.682 20.682 294 2HA GLY 5 1HA GLY 5 -5.586 19.367 19.367 295 H MET 6 H MET 6 -5.007 20.606 20.606 296 HA MET 6 HA MET 6 -2.650 19.057 19.057 297 1HB MET 6 2HB MET 6 -4.624 20.344 20.344 298 2HB MET 6 1HB MET 6 -3.006 19.766 19.766 299 1HG MET 6 2HG MET 6 -1.952 21.492 21.492 300 2HG MET 6 1HG MET 6 -3.337 21.763 21.763 301 1HE MET 6 3HE MET 6 -2.474 21.239 21.239 302 2HE MET 6 2HE MET 6 -1.914 22.879 22.879 303 3HE MET 6 1HE MET 6 -3.456 22.340 22.340 304 H ARG 7 H ARG 7 -5.990 18.892 18.892 305 HA ARG 7 HA ARG 7 -5.695 16.325 16.325 306 1HB ARG 7 2HB ARG 7 -8.007 18.088 18.088 307 2HB ARG 7 1HB ARG 7 -8.328 16.393 16.393 308 1HG ARG 7 2HG ARG 7 -6.577 18.060 18.060 309 2HG ARG 7 1HG ARG 7 -8.332 18.083 18.083 310 1HD ARG 7 2HD ARG 7 -6.823 15.479 15.479 311 2HD ARG 7 1HD ARG 7 -6.995 16.365 16.365 312 HE ARG 7 HE ARG 7 -9.550 16.158 16.158 313 1HH1 ARG 7 1HH1 ARG 7 -7.047 14.001 14.001 314 2HH1 ARG 7 2HH1 ARG 7 -8.168 12.778 12.778 315 1HH2 ARG 7 1HH2 ARG 7 -10.977 14.536 14.536 316 2HH2 ARG 7 2HH2 ARG 7 -10.374 13.077 13.077 317 H ARG 8 H ARG 8 -6.642 17.419 17.419 318 HA ARG 8 HA ARG 8 -7.718 14.988 14.988 319 1HB ARG 8 2HB ARG 8 -6.488 17.391 17.391 320 2HB ARG 8 1HB ARG 8 -6.954 15.976 15.976 321 1HG ARG 8 2HG ARG 8 -9.247 16.136 16.136 322 2HG ARG 8 1HG ARG 8 -8.809 17.469 17.469 323 1HD ARG 8 2HD ARG 8 -8.447 18.951 18.951 324 2HD ARG 8 1HD ARG 8 -8.328 17.640 17.640 325 HE ARG 8 HE ARG 8 -10.726 18.952 18.952 326 1HH1 ARG 8 1HH1 ARG 8 -9.444 15.827 15.827 327 2HH1 ARG 8 2HH1 ARG 8 -10.969 15.245 15.245 328 1HH2 ARG 8 1HH2 ARG 8 -12.692 18.155 18.155 329 2HH2 ARG 8 2HH2 ARG 8 -12.793 16.551 16.551 330 H LYS 9 H LYS 9 -4.441 16.216 16.216 331 HA LYS 9 HA LYS 9 -3.239 14.152 14.152 332 1HB LYS 9 2HB LYS 9 -2.318 16.526 16.526 333 2HB LYS 9 1HB LYS 9 -1.695 15.619 15.619 334 1HG LYS 9 2HG LYS 9 -0.619 14.017 14.017 335 2HG LYS 9 1HG LYS 9 -1.188 14.990 14.990 336 1HD LYS 9 2HD LYS 9 0.312 16.414 16.414 337 2HD LYS 9 1HD LYS 9 1.241 15.347 15.347 338 1HE LYS 9 2HE LYS 9 -0.706 17.314 17.314 339 2HE LYS 9 1HE LYS 9 0.911 17.839 17.839 340 1HZ LYS 9 3HZ LYS 9 1.712 15.859 15.859 341 2HZ LYS 9 2HZ LYS 9 0.147 15.802 15.802 342 3HZ LYS 9 1HZ LYS 9 1.112 17.185 17.185 343 H ASN 10 H ASN 10 -3.372 14.803 14.803 344 HA ASN 10 HA ASN 10 -2.071 12.433 12.433 345 1HB ASN 10 2HB ASN 10 -4.166 13.992 13.992 346 2HB ASN 10 1HB ASN 10 -2.966 12.892 12.892 347 1HD2 ASN 10 2HD2 ASN 10 -0.275 15.268 15.268 348 2HD2 ASN 10 1HD2 ASN 10 -0.660 13.661 13.661 349 H ASP 11 H ASP 11 -5.435 13.176 13.176 350 HA ASP 11 HA ASP 11 -6.596 10.817 10.817 351 1HB ASP 11 2HB ASP 11 -7.425 12.852 12.852 352 2HB ASP 11 1HB ASP 11 -8.343 11.351 11.351 353 H THR 12 H THR 12 -5.221 11.607 11.607 354 HA THR 12 HA THR 12 -5.962 9.245 9.245 355 HB THR 12 HB THR 12 -3.413 10.795 10.795 356 HG1 THR 12 HG1 THR 12 -4.590 12.380 12.380 357 1HG2 THR 12 2HG2 THR 12 -4.204 8.536 8.536 358 2HG2 THR 12 1HG2 THR 12 -5.168 9.668 9.668 359 3HG2 THR 12 3HG2 THR 12 -3.413 9.827 9.827 360 H HIS 13 H HIS 13 -3.308 10.001 10.001 361 HA HIS 13 HA HIS 13 -1.901 7.523 7.523 362 1HB HIS 13 2HB HIS 13 -1.573 9.642 9.642 363 2HB HIS 13 1HB HIS 13 -0.522 8.236 8.236 364 HD1 HIS 13 HD1 HIS 13 0.501 7.999 7.999 365 HD2 HIS 13 HD2 HIS 13 -0.685 11.789 11.789 366 HE1 HIS 13 HE1 HIS 13 1.633 9.660 9.660 367 H GLN 14 H GLN 14 -4.212 8.772 8.772 368 HA GLN 14 HA GLN 14 -3.981 6.663 6.663 369 1HB GLN 14 2HB GLN 14 -5.090 8.975 8.975 370 2HB GLN 14 1HB GLN 14 -6.500 8.244 8.244 371 1HG GLN 14 2HG GLN 14 -6.745 7.994 7.994 372 2HG GLN 14 1HG GLN 14 -6.386 6.406 6.406 373 1HE2 GLN 14 2HE2 GLN 14 -3.692 6.072 6.072 374 2HE2 GLN 14 1HE2 GLN 14 -5.062 5.373 5.373 375 H GLN 15 H GLN 15 -6.125 7.242 7.242 376 HA GLN 15 HA GLN 15 -7.718 4.910 4.910 377 1HB GLN 15 2HB GLN 15 -7.226 6.684 6.684 378 2HB GLN 15 1HB GLN 15 -8.312 5.295 5.295 379 1HG GLN 15 2HG GLN 15 -9.462 6.303 6.303 380 2HG GLN 15 1HG GLN 15 -8.548 7.774 7.774 381 1HE2 GLN 15 2HE2 GLN 15 -11.034 8.784 8.784 382 2HE2 GLN 15 1HE2 GLN 15 -10.006 9.193 9.193 383 H ASP 16 H ASP 16 -5.025 5.641 5.641 384 HA ASP 16 HA ASP 16 -4.867 3.108 3.108 385 1HB ASP 16 2HB ASP 16 -3.627 5.386 5.386 386 2HB ASP 16 1HB ASP 16 -2.370 4.677 4.677 387 H ILE 17 H ILE 17 -3.389 4.396 4.396 388 HA ILE 17 HA ILE 17 -1.693 2.196 2.196 389 HB ILE 17 HB ILE 17 -2.859 4.435 4.435 390 1HG1 ILE 17 2HG1 ILE 17 0.007 3.593 3.593 391 2HG1 ILE 17 1HG1 ILE 17 -0.869 4.684 4.684 392 1HG2 ILE 17 3HG2 ILE 17 -1.538 1.937 1.937 393 2HG2 ILE 17 2HG2 ILE 17 -1.197 3.475 3.475 394 3HG2 ILE 17 1HG2 ILE 17 -2.853 2.876 2.876 395 1HD1 ILE 17 3HD1 ILE 17 -1.344 6.144 6.144 396 2HD1 ILE 17 2HD1 ILE 17 -0.248 5.118 5.118 397 3HD1 ILE 17 1HD1 ILE 17 0.361 6.049 6.049 398 H ASP 18 H ASP 18 -4.511 3.082 3.082 399 HA ASP 18 HA ASP 18 -4.931 0.730 0.730 400 1HB ASP 18 2HB ASP 18 -6.667 3.003 3.003 401 2HB ASP 18 1HB ASP 18 -7.514 1.523 1.523 402 H ASP 19 H ASP 19 -5.777 1.461 1.461 403 HA ASP 19 HA ASP 19 -7.514 -0.801 -0.801 404 1HB ASP 19 2HB ASP 19 -7.573 1.264 1.264 405 2HB ASP 19 1HB ASP 19 -6.031 0.765 0.765 406 H LEU 20 H LEU 20 -4.096 -0.111 -0.111 407 HA LEU 20 HA LEU 20 -3.434 -2.458 -2.458 408 1HB LEU 20 2HB LEU 20 -1.865 -0.532 -0.532 409 2HB LEU 20 1HB LEU 20 -1.108 -2.007 -2.007 410 HG LEU 20 HG LEU 20 -2.611 -0.114 -0.114 411 1HD1 LEU 20 2HD1 LEU 20 0.313 -0.112 -0.112 412 2HD1 LEU 20 1HD1 LEU 20 -0.301 0.701 0.701 413 3HD1 LEU 20 3HD1 LEU 20 -0.840 1.214 1.214 414 1HD2 LEU 20 3HD2 LEU 20 -1.825 -2.646 -2.646 415 2HD2 LEU 20 2HD2 LEU 20 -1.797 -1.416 -1.416 416 3HD2 LEU 20 1HD2 LEU 20 -0.317 -1.819 -1.819 417 H LYS 21 H LYS 21 -3.408 -1.709 -1.709 418 HA LYS 21 HA LYS 21 -2.383 -4.201 -4.201 419 1HB LYS 21 2HB LYS 21 -3.900 -1.970 -1.970 420 2HB LYS 21 1HB LYS 21 -3.729 -3.502 -3.502 421 1HG LYS 21 2HG LYS 21 -1.233 -3.352 -3.352 422 2HG LYS 21 1HG LYS 21 -1.524 -1.693 -1.693 423 1HD LYS 21 2HD LYS 21 -2.481 -2.666 -2.666 424 2HD LYS 21 1HD LYS 21 -0.842 -2.052 -2.052 425 1HE LYS 21 2HE LYS 21 -1.680 0.082 0.082 426 2HE LYS 21 1HE LYS 21 -3.337 -0.523 -0.523 427 1HZ LYS 21 3HZ LYS 21 -2.895 -0.992 -0.992 428 2HZ LYS 21 2HZ LYS 21 -1.596 0.092 0.092 429 3HZ LYS 21 1HZ LYS 21 -3.186 0.611 0.611 430 H ARG 22 H ARG 22 -5.609 -3.082 -3.082 431 HA ARG 22 HA ARG 22 -7.097 -5.182 -5.182 432 1HB ARG 22 2HB ARG 22 -7.594 -3.276 -3.276 433 2HB ARG 22 1HB ARG 22 -8.730 -4.579 -4.579 434 1HG ARG 22 2HG ARG 22 -7.779 -2.706 -2.706 435 2HG ARG 22 1HG ARG 22 -9.179 -2.331 -2.331 436 1HD ARG 22 2HD ARG 22 -9.037 -5.032 -5.032 437 2HD ARG 22 1HD ARG 22 -9.445 -3.658 -3.658 438 HE ARG 22 HE ARG 22 -11.091 -3.423 -3.423 439 1HH1 ARG 22 1HH1 ARG 22 -10.480 -5.877 -5.877 440 2HH1 ARG 22 2HH1 ARG 22 -12.088 -6.507 -6.507 441 1HH2 ARG 22 1HH2 ARG 22 -13.177 -4.275 -4.275 442 2HH2 ARG 22 2HH2 ARG 22 -13.606 -5.610 -5.610 443 H GLN 23 H GLN 23 -5.544 -4.822 -4.822 444 HA GLN 23 HA GLN 23 -6.506 -7.349 -7.349 445 1HB GLN 23 2HB GLN 23 -4.651 -5.224 -5.224 446 2HB GLN 23 1HB GLN 23 -4.494 -6.837 -6.837 447 1HG GLN 23 2HG GLN 23 -7.237 -5.668 -5.668 448 2HG GLN 23 1HG GLN 23 -6.187 -5.065 -5.065 449 1HE2 GLN 23 2HE2 GLN 23 -7.601 -8.903 -8.903 450 2HE2 GLN 23 1HE2 GLN 23 -7.743 -8.018 -8.018 451 H ASN 24 H ASN 24 -3.542 -6.136 -6.136 452 HA ASN 24 HA ASN 24 -1.996 -8.497 -8.497 453 1HB ASN 24 2HB ASN 24 -1.781 -6.113 -6.113 454 2HB ASN 24 1HB ASN 24 -0.707 -7.495 -7.495 455 1HD2 ASN 24 2HD2 ASN 24 1.152 -5.374 -5.374 456 2HD2 ASN 24 1HD2 ASN 24 0.797 -5.473 -5.473 457 H ALA 25 H ALA 25 -4.223 -7.392 -7.392 458 HA ALA 25 HA ALA 25 -3.614 -9.491 -9.491 459 1HB ALA 25 1HB ALA 25 -5.724 -7.379 -7.379 460 2HB ALA 25 3HB ALA 25 -5.977 -8.732 -8.732 461 3HB ALA 25 2HB ALA 25 -4.573 -7.683 -7.683 462 H LEU 26 H LEU 26 -6.152 -8.914 -8.914 463 HA LEU 26 HA LEU 26 -7.717 -11.194 -11.194 464 1HB LEU 26 2HB LEU 26 -7.344 -9.446 -9.446 465 2HB LEU 26 1HB LEU 26 -8.305 -10.921 -10.921 466 HG LEU 26 HG LEU 26 -8.796 -8.971 -8.971 467 1HD1 LEU 26 1HD1 LEU 26 -9.686 -8.782 -8.782 468 2HD1 LEU 26 3HD1 LEU 26 -10.671 -8.115 -8.115 469 3HD1 LEU 26 2HD1 LEU 26 -9.035 -7.512 -7.512 470 1HD2 LEU 26 1HD2 LEU 26 -9.769 -11.409 -11.409 471 2HD2 LEU 26 3HD2 LEU 26 -10.819 -10.104 -10.104 472 3HD2 LEU 26 2HD2 LEU 26 -10.846 -10.598 -10.598 473 H LEU 27 H LEU 27 -4.941 -10.697 -10.697 474 HA LEU 27 HA LEU 27 -4.987 -13.262 -13.262 475 1HB LEU 27 2HB LEU 27 -2.774 -11.245 -11.245 476 2HB LEU 27 1HB LEU 27 -2.537 -12.761 -12.761 477 HG LEU 27 HG LEU 27 -4.690 -10.747 -10.747 478 1HD1 LEU 27 3HD1 LEU 27 -2.148 -10.102 -10.102 479 2HD1 LEU 27 2HD1 LEU 27 -2.224 -11.206 -11.206 480 3HD1 LEU 27 1HD1 LEU 27 -3.280 -9.794 -9.794 481 1HD2 LEU 27 3HD2 LEU 27 -3.691 -13.339 -13.339 482 2HD2 LEU 27 2HD2 LEU 27 -5.352 -12.810 -12.810 483 3HD2 LEU 27 1HD2 LEU 27 -4.409 -12.128 -12.128 484 H GLU 28 H GLU 28 -2.898 -11.971 -11.971 485 HA GLU 28 HA GLU 28 -1.639 -14.392 -14.392 486 1HB GLU 28 2HB GLU 28 -0.898 -12.135 -12.135 487 2HB GLU 28 1HB GLU 28 -2.270 -12.100 -12.100 488 1HG GLU 28 2HG GLU 28 -1.331 -13.617 -13.617 489 2HG GLU 28 1HG GLU 28 -0.578 -14.533 -14.533 490 H GLN 29 H GLN 29 -4.569 -12.877 -12.877 491 HA GLN 29 HA GLN 29 -5.140 -14.661 -14.661 492 1HB GLN 29 2HB GLN 29 -6.372 -12.526 -12.526 493 2HB GLN 29 1HB GLN 29 -7.202 -13.368 -13.368 494 1HG GLN 29 2HG GLN 29 -8.236 -14.900 -14.900 495 2HG GLN 29 1HG GLN 29 -7.187 -14.403 -14.403 496 1HE2 GLN 29 2HE2 GLN 29 -10.535 -12.261 -12.261 497 2HE2 GLN 29 1HE2 GLN 29 -10.097 -13.602 -13.602 498 H GLN 30 H GLN 30 -5.575 -15.004 -15.004 499 HA GLN 30 HA GLN 30 -7.122 -17.467 -17.467 500 1HB GLN 30 2HB GLN 30 -6.161 -15.962 -15.962 501 2HB GLN 30 1HB GLN 30 -7.071 -17.472 -17.472 502 1HG GLN 30 2HG GLN 30 -8.924 -16.429 -16.429 503 2HG GLN 30 1HG GLN 30 -8.015 -14.923 -14.923 504 1HE2 GLN 30 2HE2 GLN 30 -10.162 -15.643 -15.643 505 2HE2 GLN 30 1HE2 GLN 30 -10.307 -16.565 -16.565 506 H VAL 31 H VAL 31 -3.899 -16.375 -16.375 507 HA VAL 31 HA VAL 31 -2.947 -18.900 -18.900 508 HB VAL 31 HB VAL 31 -1.382 -16.546 -16.546 509 1HG1 VAL 31 1HG1 VAL 31 -0.156 -18.742 -18.742 510 2HG1 VAL 31 3HG1 VAL 31 -0.512 -18.758 -18.758 511 3HG1 VAL 31 2HG1 VAL 31 0.500 -17.483 -17.483 512 1HG2 VAL 31 1HG2 VAL 31 -3.043 -16.526 -16.526 513 2HG2 VAL 31 3HG2 VAL 31 -1.606 -15.518 -15.518 514 3HG2 VAL 31 2HG2 VAL 31 -1.525 -17.038 -17.038 515 H ARG 32 H ARG 32 -3.151 -17.344 -17.344 516 HA ARG 32 HA ARG 32 -1.349 -18.966 -18.966 517 1HB ARG 32 2HB ARG 32 -2.591 -18.289 -18.289 518 2HB ARG 32 1HB ARG 32 -2.288 -16.914 -16.914 519 1HG ARG 32 2HG ARG 32 -4.496 -16.506 -16.506 520 2HG ARG 32 1HG ARG 32 -4.784 -18.141 -18.141 521 1HD ARG 32 2HD ARG 32 -5.348 -18.945 -18.945 522 2HD ARG 32 1HD ARG 32 -4.279 -17.826 -17.826 523 HE ARG 32 HE ARG 32 -6.024 -16.291 -16.291 524 1HH1 ARG 32 1HH1 ARG 32 -6.816 -18.842 -18.842 525 2HH1 ARG 32 2HH1 ARG 32 -8.457 -18.331 -18.331 526 1HH2 ARG 32 1HH2 ARG 32 -8.172 -15.659 -15.659 527 2HH2 ARG 32 2HH2 ARG 32 -9.220 -16.544 -16.544 528 H ALA 33 H ALA 33 -4.580 -19.585 -19.585 529 HA ALA 33 HA ALA 33 -4.786 -22.027 -22.027 530 1HB ALA 33 3HB ALA 33 -6.739 -20.554 -20.554 531 2HB ALA 33 2HB ALA 33 -7.070 -22.166 -22.166 532 3HB ALA 33 1HB ALA 33 -6.828 -20.814 -20.814 533 H LEU 34 H LEU 34 -5.013 -21.015 -21.015 534 HA LEU 34 HA LEU 34 -4.813 -23.752 -23.752 535 1HB LEU 34 2HB LEU 34 -4.866 -21.097 -21.097 536 2HB LEU 34 1HB LEU 34 -4.737 -22.652 -22.652 537 HG LEU 34 HG LEU 34 -6.915 -22.335 -22.335 538 1HD1 LEU 34 1HD1 LEU 34 -6.788 -20.949 -20.949 539 2HD1 LEU 34 3HD1 LEU 34 -8.333 -21.452 -21.452 540 3HD1 LEU 34 2HD1 LEU 34 -7.317 -20.300 -20.300 541 1HD2 LEU 34 1HD2 LEU 34 -6.355 -24.435 -24.435 542 2HD2 LEU 34 3HD2 LEU 34 -8.033 -23.897 -23.897 543 3HD2 LEU 34 2HD2 LEU 34 -6.943 -23.558 -23.558 544 1HN NH2 35 1HT LEU 34 -2.706 -24.486 -24.486 545 2HN NH2 35 2HT LEU 34 -1.280 -23.845 -23.845 Start of MODEL 39 1 1H ACE 2 1HA ACE 2 4.609 24.497 24.497 2 2H ACE 2 2HA ACE 2 5.257 24.502 24.502 3 3H ACE 2 3HA ACE 2 5.270 25.983 25.983 4 H CYS 3 H CYS 3 3.056 23.554 23.554 5 HA CYS 3 HA CYS 3 1.165 25.733 25.733 6 1HB CYS 3 2HB CYS 3 0.477 23.056 23.056 7 2HB CYS 3 1HB CYS 3 -0.710 24.171 24.171 8 H GLY 4 H GLY 4 3.143 24.370 24.370 9 1HA GLY 4 2HA GLY 4 2.774 24.070 24.070 10 2HA GLY 4 1HA GLY 4 1.315 23.167 23.167 11 H GLY 5 H GLY 5 4.473 22.884 22.884 12 1HA GLY 5 2HA GLY 5 5.939 21.117 21.117 13 2HA GLY 5 1HA GLY 5 5.415 20.628 20.628 14 H VAL 6 H VAL 6 4.069 20.730 20.730 15 HA VAL 6 HA VAL 6 2.332 18.506 18.506 16 HB VAL 6 HB VAL 6 3.363 19.558 19.558 17 1HG1 VAL 6 3HG1 VAL 6 1.932 17.319 17.319 18 2HG1 VAL 6 2HG1 VAL 6 0.612 18.490 18.490 19 3HG1 VAL 6 1HG1 VAL 6 1.668 18.352 18.352 20 1HG2 VAL 6 1HG2 VAL 6 1.180 20.523 20.523 21 2HG2 VAL 6 3HG2 VAL 6 2.457 21.464 21.464 22 3HG2 VAL 6 2HG2 VAL 6 1.118 20.840 20.840 23 H GLN 7 H GLN 7 5.614 18.879 18.879 24 HA GLN 7 HA GLN 7 5.901 16.257 16.257 25 1HB GLN 7 2HB GLN 7 7.416 18.460 18.460 26 2HB GLN 7 1HB GLN 7 8.278 17.644 17.644 27 1HG GLN 7 2HG GLN 7 9.344 16.613 16.613 28 2HG GLN 7 1HG GLN 7 7.934 15.556 15.556 29 1HE2 GLN 7 2HE2 GLN 7 6.398 17.624 17.624 30 2HE2 GLN 7 1HE2 GLN 7 5.988 17.344 17.344 31 H ALA 8 H ALA 8 6.287 17.652 17.652 32 HA ALA 8 HA ALA 8 7.691 15.487 15.487 33 1HB ALA 8 3HB ALA 8 5.867 17.563 17.563 34 2HB ALA 8 2HB ALA 8 6.887 16.451 16.451 35 3HB ALA 8 1HB ALA 8 7.622 17.658 17.658 36 H GLU 9 H GLU 9 4.239 16.376 16.376 37 HA GLU 9 HA GLU 9 3.336 14.113 14.113 38 1HB GLU 9 2HB GLU 9 2.041 16.117 16.117 39 2HB GLU 9 1HB GLU 9 1.144 14.666 14.666 40 1HG GLU 9 2HG GLU 9 0.582 16.230 16.230 41 2HG GLU 9 1HG GLU 9 1.823 15.223 15.223 42 H GLU 10 H GLU 10 4.022 14.655 14.655 43 HA GLU 10 HA GLU 10 2.832 12.157 12.157 44 1HB GLU 10 2HB GLU 10 4.290 14.402 14.402 45 2HB GLU 10 1HB GLU 10 4.291 12.833 12.833 46 1HG GLU 10 2HG GLU 10 1.706 12.897 12.897 47 2HG GLU 10 1HG GLU 10 1.980 14.638 14.638 48 H GLN 11 H GLN 11 5.997 13.343 13.343 49 HA GLN 11 HA GLN 11 7.606 11.304 11.304 50 1HB GLN 11 2HB GLN 11 7.877 13.213 13.213 51 2HB GLN 11 1HB GLN 11 9.021 11.875 11.875 52 1HG GLN 11 2HG GLN 11 8.470 13.399 13.399 53 2HG GLN 11 1HG GLN 11 9.426 14.214 14.214 54 1HE2 GLN 11 2HE2 GLN 11 12.091 11.743 11.743 55 2HE2 GLN 11 1HE2 GLN 11 11.233 12.647 12.647 56 H LYS 12 H LYS 12 5.654 11.438 11.438 57 HA LYS 12 HA LYS 12 6.660 8.867 8.867 58 1HB LYS 12 2HB LYS 12 5.018 9.204 9.204 59 2HB LYS 12 1HB LYS 12 6.192 10.511 10.511 60 1HG LYS 12 2HG LYS 12 4.627 12.016 12.016 61 2HG LYS 12 1HG LYS 12 3.621 10.756 10.756 62 1HD LYS 12 2HD LYS 12 2.603 10.227 10.227 63 2HD LYS 12 1HD LYS 12 3.944 10.865 10.865 64 1HE LYS 12 2HE LYS 12 2.150 12.439 12.439 65 2HE LYS 12 1HE LYS 12 3.318 13.170 13.170 66 1HZ LYS 12 1HZ LYS 12 0.878 11.683 11.683 67 2HZ LYS 12 3HZ LYS 12 1.059 13.370 13.370 68 3HZ LYS 12 2HZ LYS 12 2.000 12.398 12.398 69 H LEU 13 H LEU 13 3.939 10.152 10.152 70 HA LEU 13 HA LEU 13 2.286 7.804 7.804 71 1HB LEU 13 2HB LEU 13 2.073 10.311 10.311 72 2HB LEU 13 1HB LEU 13 1.001 8.945 8.945 73 HG LEU 13 HG LEU 13 1.372 10.022 10.022 74 1HD1 LEU 13 1HD1 LEU 13 0.670 11.903 11.903 75 2HD1 LEU 13 3HD1 LEU 13 -0.669 10.930 10.930 76 3HD1 LEU 13 2HD1 LEU 13 -0.628 11.413 11.413 77 1HD2 LEU 13 1HD2 LEU 13 0.162 7.772 7.772 78 2HD2 LEU 13 3HD2 LEU 13 -0.421 8.679 8.679 79 3HD2 LEU 13 2HD2 LEU 13 -1.178 8.903 8.903 80 H ILE 14 H ILE 14 4.395 9.136 9.136 81 HA ILE 14 HA ILE 14 3.823 7.085 7.085 82 HB ILE 14 HB ILE 14 6.147 9.025 9.025 83 1HG1 ILE 14 2HG1 ILE 14 3.661 9.173 9.173 84 2HG1 ILE 14 1HG1 ILE 14 3.791 9.973 9.973 85 1HG2 ILE 14 2HG2 ILE 14 5.155 7.225 7.225 86 2HG2 ILE 14 1HG2 ILE 14 6.278 8.560 8.560 87 3HG2 ILE 14 3HG2 ILE 14 6.745 7.200 7.200 88 1HD1 ILE 14 1HD1 ILE 14 5.852 10.386 10.386 89 2HD1 ILE 14 3HD1 ILE 14 4.396 11.377 11.377 90 3HD1 ILE 14 2HD1 ILE 14 5.555 11.378 11.378 91 H SER 15 H SER 15 6.216 7.603 7.603 92 HA SER 15 HA SER 15 7.945 5.482 5.482 93 1HB SER 15 2HB SER 15 7.639 7.021 7.021 94 2HB SER 15 1HB SER 15 8.792 5.702 5.702 95 HG SER 15 HG SER 15 9.684 6.834 6.834 96 H GLU 16 H GLU 16 5.347 5.750 5.750 97 HA GLU 16 HA GLU 16 5.646 3.109 3.109 98 1HB GLU 16 2HB GLU 16 3.440 3.445 3.445 99 2HB GLU 16 1HB GLU 16 4.480 4.845 4.845 100 1HG GLU 16 2HG GLU 16 3.383 5.871 5.871 101 2HG GLU 16 1HG GLU 16 2.205 4.562 4.562 102 H GLU 17 H GLU 17 3.462 4.504 4.504 103 HA GLU 17 HA GLU 17 2.050 2.096 2.096 104 1HB GLU 17 2HB GLU 17 1.325 3.191 3.191 105 2HB GLU 17 1HB GLU 17 1.142 4.254 4.254 106 1HG GLU 17 2HG GLU 17 2.196 5.715 5.715 107 2HG GLU 17 1HG GLU 17 3.613 4.981 4.981 108 H ASP 18 H ASP 18 5.074 3.401 3.401 109 HA ASP 18 HA ASP 18 5.402 1.737 1.737 110 1HB ASP 18 2HB ASP 18 6.801 3.757 3.757 111 2HB ASP 18 1HB ASP 18 7.604 2.796 2.796 112 H LEU 19 H LEU 19 6.166 1.317 1.317 113 HA LEU 19 HA LEU 19 7.625 -1.099 -1.099 114 1HB LEU 19 2HB LEU 19 6.377 0.444 0.444 115 2HB LEU 19 1HB LEU 19 6.461 -1.289 -1.289 116 HG LEU 19 HG LEU 19 8.479 -0.146 -0.146 117 1HD1 LEU 19 1HD1 LEU 19 8.429 -2.478 -2.478 118 2HD1 LEU 19 3HD1 LEU 19 9.445 -1.609 -1.609 119 3HD1 LEU 19 2HD1 LEU 19 9.953 -1.766 -1.766 120 1HD2 LEU 19 2HD2 LEU 19 8.227 1.519 1.519 121 2HD2 LEU 19 1HD2 LEU 19 9.740 1.310 1.310 122 3HD2 LEU 19 3HD2 LEU 19 9.464 0.429 0.429 123 H LEU 20 H LEU 20 4.202 -0.471 -0.471 124 HA LEU 20 HA LEU 20 3.404 -3.174 -3.174 125 1HB LEU 20 2HB LEU 20 2.013 -0.566 -0.566 126 2HB LEU 20 1HB LEU 20 1.119 -2.029 -2.029 127 HG LEU 20 HG LEU 20 2.622 -1.932 -1.932 128 1HD1 LEU 20 3HD1 LEU 20 1.069 0.157 0.157 129 2HD1 LEU 20 2HD1 LEU 20 -0.230 -1.001 -1.001 130 3HD1 LEU 20 1HD1 LEU 20 0.984 -0.703 -0.703 131 1HD2 LEU 20 1HD2 LEU 20 1.539 -4.019 -4.019 132 2HD2 LEU 20 3HD2 LEU 20 0.824 -3.455 -3.455 133 3HD2 LEU 20 2HD2 LEU 20 -0.014 -3.181 -3.181 134 H ARG 21 H ARG 21 3.790 -0.975 -0.975 135 HA ARG 21 HA ARG 21 2.405 -2.459 -2.459 136 1HB ARG 21 2HB ARG 21 4.427 -0.290 -0.290 137 2HB ARG 21 1HB ARG 21 4.349 -1.258 -1.258 138 1HG ARG 21 2HG ARG 21 2.386 -0.329 -0.329 139 2HG ARG 21 1HG ARG 21 1.681 -0.569 -0.569 140 1HD ARG 21 2HD ARG 21 1.803 1.660 1.660 141 2HD ARG 21 1HD ARG 21 3.548 1.478 1.478 142 HE ARG 21 HE ARG 21 2.049 2.512 2.512 143 1HH1 ARG 21 1HH1 ARG 21 5.065 1.082 1.082 144 2HH1 ARG 21 2HH1 ARG 21 5.961 1.708 1.708 145 1HH2 ARG 21 1HH2 ARG 21 3.256 3.306 3.306 146 2HH2 ARG 21 2HH2 ARG 21 4.949 2.955 2.955 147 H LYS 22 H LYS 22 5.685 -2.650 -2.650 148 HA LYS 22 HA LYS 22 6.695 -4.469 -4.469 149 1HB LYS 22 2HB LYS 22 7.563 -3.523 -3.523 150 2HB LYS 22 1HB LYS 22 8.275 -5.014 -5.014 151 1HG LYS 22 2HG LYS 22 8.958 -3.859 -3.859 152 2HG LYS 22 1HG LYS 22 8.213 -2.367 -2.367 153 1HD LYS 22 2HD LYS 22 10.511 -2.133 -2.133 154 2HD LYS 22 1HD LYS 22 9.744 -2.607 -2.607 155 1HE LYS 22 2HE LYS 22 11.619 -4.032 -4.032 156 2HE LYS 22 1HE LYS 22 10.294 -5.036 -5.036 157 1HZ LYS 22 3HZ LYS 22 12.083 -3.451 -3.451 158 2HZ LYS 22 2HZ LYS 22 12.309 -5.098 -5.098 159 3HZ LYS 22 1HZ LYS 22 10.918 -4.586 -4.586 160 H ARG 23 H ARG 23 4.961 -4.829 -4.829 161 HA ARG 23 HA ARG 23 5.304 -7.698 -7.698 162 1HB ARG 23 2HB ARG 23 4.967 -6.244 -6.244 163 2HB ARG 23 1HB ARG 23 3.298 -6.012 -6.012 164 1HG ARG 23 2HG ARG 23 3.306 -8.653 -8.653 165 2HG ARG 23 1HG ARG 23 4.637 -8.496 -8.496 166 1HD ARG 23 2HD ARG 23 3.048 -6.892 -6.892 167 2HD ARG 23 1HD ARG 23 1.774 -7.621 -7.621 168 HE ARG 23 HE ARG 23 3.384 -9.633 -9.633 169 1HH1 ARG 23 1HH1 ARG 23 0.876 -7.289 -7.289 170 2HH1 ARG 23 2HH1 ARG 23 0.236 -8.193 -8.193 171 1HH2 ARG 23 1HH2 ARG 23 2.516 -10.781 -10.781 172 2HH2 ARG 23 2HH2 ARG 23 1.156 -10.155 -10.155 173 H ARG 24 H ARG 24 2.877 -5.415 -5.415 174 HA ARG 24 HA ARG 24 0.741 -7.222 -7.222 175 1HB ARG 24 2HB ARG 24 0.570 -4.712 -4.712 176 2HB ARG 24 1HB ARG 24 1.338 -4.778 -4.778 177 1HG ARG 24 2HG ARG 24 -0.541 -6.531 -6.531 178 2HG ARG 24 1HG ARG 24 -1.367 -5.786 -5.786 179 1HD ARG 24 2HD ARG 24 -0.608 -3.556 -3.556 180 2HD ARG 24 1HD ARG 24 -0.720 -4.650 -4.650 181 HE ARG 24 HE ARG 24 -3.065 -5.067 -5.067 182 1HH1 ARG 24 1HH1 ARG 24 -1.431 -2.216 -2.216 183 2HH1 ARG 24 2HH1 ARG 24 -2.905 -1.351 -1.351 184 1HH2 ARG 24 1HH2 ARG 24 -4.961 -3.906 -3.906 185 2HH2 ARG 24 2HH2 ARG 24 -4.886 -2.299 -2.299 186 H GLU 25 H GLU 25 3.316 -6.123 -6.123 187 HA GLU 25 HA GLU 25 2.467 -7.644 -7.644 188 1HB GLU 25 2HB GLU 25 5.063 -6.335 -6.335 189 2HB GLU 25 1HB GLU 25 4.955 -7.345 -7.345 190 1HG GLU 25 2HG GLU 25 2.781 -5.851 -5.851 191 2HG GLU 25 1HG GLU 25 3.682 -4.704 -4.704 192 H GLN 26 H GLN 26 4.648 -8.290 -8.290 193 HA GLN 26 HA GLN 26 5.782 -10.689 -10.689 194 1HB GLN 26 2HB GLN 26 6.294 -9.220 -9.220 195 2HB GLN 26 1HB GLN 26 5.198 -10.371 -10.371 196 1HG GLN 26 2HG GLN 26 6.576 -12.238 -12.238 197 2HG GLN 26 1HG GLN 26 7.707 -11.049 -11.049 198 1HE2 GLN 26 1HE2 GLN 26 8.319 -13.060 -13.060 199 2HE2 GLN 26 2HE2 GLN 26 8.763 -12.194 -12.194 200 H LEU 27 H LEU 27 2.952 -10.138 -10.138 201 HA LEU 27 HA LEU 27 2.235 -12.853 -12.853 202 1HB LEU 27 2HB LEU 27 0.519 -10.359 -10.359 203 2HB LEU 27 1HB LEU 27 -0.025 -11.962 -11.962 204 HG LEU 27 HG LEU 27 2.456 -10.687 -10.687 205 1HD1 LEU 27 1HD1 LEU 27 -0.438 -10.292 -10.292 206 2HD1 LEU 27 3HD1 LEU 27 0.754 -10.329 -10.329 207 3HD1 LEU 27 2HD1 LEU 27 0.884 -9.124 -9.124 208 1HD2 LEU 27 3HD2 LEU 27 0.646 -13.005 -13.005 209 2HD2 LEU 27 2HD2 LEU 27 2.394 -13.010 -13.010 210 3HD2 LEU 27 1HD2 LEU 27 1.701 -12.278 -12.278 211 H LYS 28 H LYS 28 0.972 -10.366 -10.366 212 HA LYS 28 HA LYS 28 -0.772 -12.070 -12.070 213 1HB LYS 28 2HB LYS 28 -0.793 -9.553 -9.553 214 2HB LYS 28 1HB LYS 28 0.640 -9.631 -9.631 215 1HG LYS 28 2HG LYS 28 -0.925 -11.375 -11.375 216 2HG LYS 28 1HG LYS 28 -2.179 -10.350 -10.350 217 1HD LYS 28 2HD LYS 28 -0.975 -8.347 -8.347 218 2HD LYS 28 1HD LYS 28 0.148 -9.441 -9.441 219 1HE LYS 28 2HE LYS 28 -2.139 -10.522 -10.522 220 2HE LYS 28 1HE LYS 28 -2.717 -8.878 -8.878 221 1HZ LYS 28 2HZ LYS 28 -0.308 -9.579 -9.579 222 2HZ LYS 28 1HZ LYS 28 -1.833 -9.226 -9.226 223 3HZ LYS 28 3HZ LYS 28 -0.983 -8.030 -8.030 224 H HIS 29 H HIS 29 2.646 -11.360 -11.360 225 HA HIS 29 HA HIS 29 3.083 -12.451 -12.451 226 1HB HIS 29 2HB HIS 29 4.789 -11.860 -11.860 227 2HB HIS 29 1HB HIS 29 5.445 -12.943 -12.943 228 HD1 HIS 29 HD1 HIS 29 4.272 -11.663 -11.663 229 HD2 HIS 29 HD2 HIS 29 6.023 -9.462 -9.462 230 HE1 HIS 29 HE1 HIS 29 5.005 -9.463 -9.463 231 H LYS 30 H LYS 30 3.173 -13.913 -13.913 232 HA LYS 30 HA LYS 30 4.029 -16.485 -16.485 233 1HB LYS 30 2HB LYS 30 2.548 -15.425 -15.425 234 2HB LYS 30 1HB LYS 30 2.746 -17.165 -17.165 235 1HG LYS 30 2HG LYS 30 5.173 -16.910 -16.910 236 2HG LYS 30 1HG LYS 30 5.018 -15.157 -15.157 237 1HD LYS 30 2HD LYS 30 3.997 -15.375 -15.375 238 2HD LYS 30 1HD LYS 30 4.126 -17.131 -17.131 239 1HE LYS 30 2HE LYS 30 6.628 -16.810 -16.810 240 2HE LYS 30 1HE LYS 30 6.383 -15.120 -15.120 241 1HZ LYS 30 3HZ LYS 30 5.655 -17.464 -17.464 242 2HZ LYS 30 2HZ LYS 30 6.998 -16.455 -16.455 243 3HZ LYS 30 1HZ LYS 30 5.426 -15.838 -15.838 244 H LEU 31 H LEU 31 0.882 -14.942 -14.942 245 HA LEU 31 HA LEU 31 -0.576 -17.394 -17.394 246 1HB LEU 31 2HB LEU 31 -1.355 -15.054 -15.054 247 2HB LEU 31 1HB LEU 31 -1.788 -14.752 -14.752 248 HG LEU 31 HG LEU 31 -2.552 -17.393 -17.393 249 1HD1 LEU 31 3HD1 LEU 31 -3.839 -14.749 -14.749 250 2HD1 LEU 31 2HD1 LEU 31 -4.696 -16.285 -16.285 251 3HD1 LEU 31 1HD1 LEU 31 -3.263 -16.000 -16.000 252 1HD2 LEU 31 2HD2 LEU 31 -3.514 -15.449 -15.449 253 2HD2 LEU 31 1HD2 LEU 31 -3.255 -17.188 -17.188 254 3HD2 LEU 31 3HD2 LEU 31 -4.677 -16.571 -16.571 255 H GLU 32 H GLU 32 -0.002 -14.443 -14.443 256 HA GLU 32 HA GLU 32 -1.031 -15.465 -15.465 257 1HB GLU 32 2HB GLU 32 0.226 -13.629 -13.629 258 2HB GLU 32 1HB GLU 32 -0.687 -13.077 -13.077 259 1HG GLU 32 2HG GLU 32 1.291 -12.130 -12.130 260 2HG GLU 32 1HG GLU 32 1.683 -13.757 -13.757 261 H GLN 33 H GLN 33 1.947 -16.132 -16.132 262 HA GLN 33 HA GLN 33 3.210 -17.107 -17.107 263 1HB GLN 33 2HB GLN 33 4.485 -15.743 -15.743 264 2HB GLN 33 1HB GLN 33 4.384 -17.159 -17.159 265 1HG GLN 33 2HG GLN 33 5.838 -18.386 -18.386 266 2HG GLN 33 1HG GLN 33 5.321 -17.619 -17.619 267 1HE2 GLN 33 2HE2 GLN 33 7.790 -15.096 -15.096 268 2HE2 GLN 33 1HE2 GLN 33 6.443 -15.719 -15.719 269 H LEU 34 H LEU 34 0.885 -18.475 -18.475 270 HA LEU 34 HA LEU 34 0.124 -20.616 -20.616 271 1HB LEU 34 2HB LEU 34 3.003 -21.426 -21.426 272 2HB LEU 34 1HB LEU 34 1.577 -22.453 -22.453 273 HG LEU 34 HG LEU 34 1.839 -19.921 -19.921 274 1HD1 LEU 34 3HD1 LEU 34 3.764 -21.767 -21.767 275 2HD1 LEU 34 2HD1 LEU 34 2.539 -22.564 -22.564 276 3HD1 LEU 34 1HD1 LEU 34 3.107 -20.950 -20.950 277 1HD2 LEU 34 3HD2 LEU 34 0.203 -22.452 -22.452 278 2HD2 LEU 34 2HD2 LEU 34 -0.353 -20.779 -20.779 279 3HD2 LEU 34 1HD2 LEU 34 0.416 -21.473 -21.473 280 1HN NH2 35 1HT LEU 34 1.012 -19.091 -19.091 281 2HN NH2 35 2HT LEU 34 1.478 -20.234 -20.234 282 1H ACE 2 1HA ACE 2 -6.261 28.851 28.851 283 2H ACE 2 2HA ACE 2 -5.567 29.909 29.909 284 3H ACE 2 3HA ACE 2 -4.713 29.646 29.646 285 H CYS 3 H CYS 3 -4.920 26.923 26.923 286 HA CYS 3 HA CYS 3 -3.462 25.891 25.891 287 1HB CYS 3 2HB CYS 3 -3.002 25.494 25.494 288 2HB CYS 3 1HB CYS 3 -2.454 24.288 24.288 289 H GLY 4 H GLY 4 -4.490 24.336 24.336 290 1HA GLY 4 2HA GLY 4 -6.248 22.509 22.509 291 2HA GLY 4 1HA GLY 4 -6.761 23.193 23.193 292 H GLY 5 H GLY 5 -5.271 20.589 20.589 293 1HA GLY 5 2HA GLY 5 -5.062 18.888 18.888 294 2HA GLY 5 1HA GLY 5 -3.560 19.802 19.802 295 H MET 6 H MET 6 -3.187 20.207 20.207 296 HA MET 6 HA MET 6 -1.760 17.860 17.860 297 1HB MET 6 2HB MET 6 -1.267 20.167 20.167 298 2HB MET 6 1HB MET 6 -2.679 20.012 20.012 299 1HG MET 6 2HG MET 6 -0.709 17.775 17.775 300 2HG MET 6 1HG MET 6 -0.218 19.291 19.291 301 1HE MET 6 2HE MET 6 -1.143 20.468 20.468 302 2HE MET 6 1HE MET 6 -2.456 20.118 20.118 303 3HE MET 6 3HE MET 6 -0.860 19.391 19.391 304 H ARG 7 H ARG 7 -4.992 18.981 18.981 305 HA ARG 7 HA ARG 7 -5.511 17.051 17.051 306 1HB ARG 7 2HB ARG 7 -6.760 19.297 19.297 307 2HB ARG 7 1HB ARG 7 -7.710 18.249 18.249 308 1HG ARG 7 2HG ARG 7 -7.943 16.710 16.710 309 2HG ARG 7 1HG ARG 7 -7.395 18.105 18.105 310 1HD ARG 7 2HD ARG 7 -9.268 19.395 19.395 311 2HD ARG 7 1HD ARG 7 -9.651 18.370 18.370 312 HE ARG 7 HE ARG 7 -9.889 16.762 16.762 313 1HH1 ARG 7 1HH1 ARG 7 -11.369 19.677 19.677 314 2HH1 ARG 7 2HH1 ARG 7 -12.886 19.374 19.374 315 1HH2 ARG 7 1HH2 ARG 7 -11.883 16.404 16.404 316 2HH2 ARG 7 2HH2 ARG 7 -13.177 17.537 17.537 317 H ARG 8 H ARG 8 -6.723 17.343 17.343 318 HA ARG 8 HA ARG 8 -7.940 14.807 14.807 319 1HB ARG 8 2HB ARG 8 -7.827 15.080 15.080 320 2HB ARG 8 1HB ARG 8 -8.476 16.501 16.501 321 1HG ARG 8 2HG ARG 8 -6.357 17.654 17.654 322 2HG ARG 8 1HG ARG 8 -5.565 16.202 16.202 323 1HD ARG 8 2HD ARG 8 -6.029 17.590 17.590 324 2HD ARG 8 1HD ARG 8 -7.186 16.263 16.263 325 HE ARG 8 HE ARG 8 -8.515 18.217 18.217 326 1HH1 ARG 8 1HH1 ARG 8 -6.840 18.123 18.123 327 2HH1 ARG 8 2HH1 ARG 8 -7.847 19.333 19.333 328 1HH2 ARG 8 1HH2 ARG 8 -9.804 19.791 19.791 329 2HH2 ARG 8 2HH2 ARG 8 -9.513 20.271 20.271 330 H LYS 9 H LYS 9 -4.634 15.836 15.836 331 HA LYS 9 HA LYS 9 -3.741 13.424 13.424 332 1HB LYS 9 2HB LYS 9 -2.343 15.736 15.736 333 2HB LYS 9 1HB LYS 9 -1.448 14.312 14.312 334 1HG LYS 9 2HG LYS 9 -3.339 15.763 15.763 335 2HG LYS 9 1HG LYS 9 -1.654 16.257 16.257 336 1HD LYS 9 2HD LYS 9 -2.330 13.374 13.374 337 2HD LYS 9 1HD LYS 9 -2.281 14.531 14.531 338 1HE LYS 9 2HE LYS 9 0.008 14.554 14.554 339 2HE LYS 9 1HE LYS 9 -0.095 13.195 13.195 340 1HZ LYS 9 1HZ LYS 9 -0.345 14.852 14.852 341 2HZ LYS 9 3HZ LYS 9 -0.025 16.081 16.081 342 3HZ LYS 9 2HZ LYS 9 1.162 14.915 14.915 343 H ASN 10 H ASN 10 -3.483 14.705 14.705 344 HA ASN 10 HA ASN 10 -2.170 12.453 12.453 345 1HB ASN 10 2HB ASN 10 -3.693 14.772 14.772 346 2HB ASN 10 1HB ASN 10 -3.378 13.397 13.397 347 1HD2 ASN 10 2HD2 ASN 10 -0.320 15.846 15.846 348 2HD2 ASN 10 1HD2 ASN 10 -1.874 16.052 16.052 349 H ASP 11 H ASP 11 -5.552 13.232 13.232 350 HA ASP 11 HA ASP 11 -6.674 11.170 11.170 351 1HB ASP 11 2HB ASP 11 -7.653 12.910 12.910 352 2HB ASP 11 1HB ASP 11 -8.599 11.482 11.482 353 H THR 12 H THR 12 -5.437 11.287 11.287 354 HA THR 12 HA THR 12 -6.499 8.771 8.771 355 HB THR 12 HB THR 12 -4.027 10.146 10.146 356 HG1 THR 12 HG1 THR 12 -6.732 10.486 10.486 357 1HG2 THR 12 2HG2 THR 12 -6.049 8.233 8.233 358 2HG2 THR 12 1HG2 THR 12 -4.762 9.026 9.026 359 3HG2 THR 12 3HG2 THR 12 -4.361 7.880 7.880 360 H HIS 13 H HIS 13 -3.546 9.802 9.802 361 HA HIS 13 HA HIS 13 -2.125 7.350 7.350 362 1HB HIS 13 2HB HIS 13 -1.882 9.701 9.701 363 2HB HIS 13 1HB HIS 13 -0.877 8.266 8.266 364 HD1 HIS 13 HD1 HIS 13 0.383 7.513 7.513 365 HD2 HIS 13 HD2 HIS 13 -0.804 11.493 11.493 366 HE1 HIS 13 HE1 HIS 13 1.706 8.817 8.817 367 H GLN 14 H GLN 14 -4.418 8.601 8.601 368 HA GLN 14 HA GLN 14 -4.053 6.609 6.609 369 1HB GLN 14 2HB GLN 14 -5.412 8.888 8.888 370 2HB GLN 14 1HB GLN 14 -6.746 7.825 7.825 371 1HG GLN 14 2HG GLN 14 -6.536 6.532 6.532 372 2HG GLN 14 1HG GLN 14 -4.930 7.174 7.174 373 1HE2 GLN 14 2HE2 GLN 14 -8.145 9.652 9.652 374 2HE2 GLN 14 1HE2 GLN 14 -8.233 8.532 8.532 375 H GLN 15 H GLN 15 -6.373 6.902 6.902 376 HA GLN 15 HA GLN 15 -7.735 4.469 4.469 377 1HB GLN 15 2HB GLN 15 -7.394 6.085 6.085 378 2HB GLN 15 1HB GLN 15 -8.440 4.671 4.671 379 1HG GLN 15 2HG GLN 15 -9.306 6.014 6.014 380 2HG GLN 15 1HG GLN 15 -8.774 7.382 7.382 381 1HE2 GLN 15 2HE2 GLN 15 -11.082 6.301 6.301 382 2HE2 GLN 15 1HE2 GLN 15 -9.406 6.539 6.539 383 H ASP 16 H ASP 16 -4.925 5.284 5.284 384 HA ASP 16 HA ASP 16 -4.619 2.818 2.818 385 1HB ASP 16 2HB ASP 16 -3.334 5.121 5.121 386 2HB ASP 16 1HB ASP 16 -2.200 4.352 4.352 387 H ILE 17 H ILE 17 -3.498 3.946 3.946 388 HA ILE 17 HA ILE 17 -1.856 1.735 1.735 389 HB ILE 17 HB ILE 17 -3.288 3.832 3.832 390 1HG1 ILE 17 2HG1 ILE 17 -1.205 4.418 4.418 391 2HG1 ILE 17 1HG1 ILE 17 -0.983 4.489 4.489 392 1HG2 ILE 17 1HG2 ILE 17 -2.038 1.304 1.304 393 2HG2 ILE 17 3HG2 ILE 17 -1.825 2.792 2.792 394 3HG2 ILE 17 2HG2 ILE 17 -3.447 2.179 2.179 395 1HD1 ILE 17 1HD1 ILE 17 -0.340 1.856 1.856 396 2HD1 ILE 17 3HD1 ILE 17 0.311 2.751 2.751 397 3HD1 ILE 17 2HD1 ILE 17 0.819 3.159 3.159 398 H ASP 18 H ASP 18 -4.917 2.447 2.447 399 HA ASP 18 HA ASP 18 -5.435 0.000 0.000 400 1HB ASP 18 2HB ASP 18 -7.117 2.297 2.297 401 2HB ASP 18 1HB ASP 18 -7.978 0.778 0.778 402 H ASP 19 H ASP 19 -5.883 0.965 0.965 403 HA ASP 19 HA ASP 19 -7.516 -1.267 -1.267 404 1HB ASP 19 2HB ASP 19 -7.380 0.887 0.887 405 2HB ASP 19 1HB ASP 19 -5.750 0.430 0.430 406 H LEU 20 H LEU 20 -4.060 -0.548 -0.548 407 HA LEU 20 HA LEU 20 -3.209 -2.834 -2.834 408 1HB LEU 20 2HB LEU 20 -1.854 -0.995 -0.995 409 2HB LEU 20 1HB LEU 20 -1.023 -2.410 -2.410 410 HG LEU 20 HG LEU 20 -2.379 -0.401 -0.401 411 1HD1 LEU 20 2HD1 LEU 20 0.442 -0.395 -0.395 412 2HD1 LEU 20 1HD1 LEU 20 -0.033 0.502 0.502 413 3HD1 LEU 20 3HD1 LEU 20 -0.758 0.891 0.891 414 1HD2 LEU 20 2HD2 LEU 20 -0.191 -2.468 -2.468 415 2HD2 LEU 20 1HD2 LEU 20 -1.846 -2.580 -2.580 416 3HD2 LEU 20 3HD2 LEU 20 -0.757 -1.358 -1.358 417 H LYS 21 H LYS 21 -3.879 -2.238 -2.238 418 HA LYS 21 HA LYS 21 -2.846 -4.729 -4.729 419 1HB LYS 21 2HB LYS 21 -4.909 -2.903 -2.903 420 2HB LYS 21 1HB LYS 21 -4.015 -4.185 -4.185 421 1HG LYS 21 2HG LYS 21 -1.895 -2.931 -2.931 422 2HG LYS 21 1HG LYS 21 -2.989 -1.566 -1.566 423 1HD LYS 21 2HD LYS 21 -2.246 -1.224 -1.224 424 2HD LYS 21 1HD LYS 21 -3.749 -2.108 -2.108 425 1HE LYS 21 2HE LYS 21 -2.673 -4.012 -4.012 426 2HE LYS 21 1HE LYS 21 -1.299 -3.748 -3.748 427 1HZ LYS 21 1HZ LYS 21 -1.859 -2.232 -2.232 428 2HZ LYS 21 3HZ LYS 21 -0.688 -3.447 -3.447 429 3HZ LYS 21 2HZ LYS 21 -0.531 -1.990 -1.990 430 H ARG 22 H ARG 22 -5.942 -3.630 -3.630 431 HA ARG 22 HA ARG 22 -7.554 -5.765 -5.765 432 1HB ARG 22 2HB ARG 22 -7.731 -3.823 -3.823 433 2HB ARG 22 1HB ARG 22 -8.886 -5.148 -5.148 434 1HG ARG 22 2HG ARG 22 -8.993 -4.278 -4.278 435 2HG ARG 22 1HG ARG 22 -8.527 -2.766 -2.766 436 1HD ARG 22 2HD ARG 22 -10.454 -3.536 -3.536 437 2HD ARG 22 1HD ARG 22 -11.046 -4.331 -4.331 438 HE ARG 22 HE ARG 22 -11.122 -1.528 -1.528 439 1HH1 ARG 22 1HH1 ARG 22 -10.671 -3.853 -3.853 440 2HH1 ARG 22 2HH1 ARG 22 -11.239 -2.773 -2.773 441 1HH2 ARG 22 1HH2 ARG 22 -11.856 -0.152 -0.152 442 2HH2 ARG 22 2HH2 ARG 22 -11.904 -0.695 -0.695 443 H GLN 23 H GLN 23 -5.967 -5.264 -5.264 444 HA GLN 23 HA GLN 23 -6.620 -7.823 -7.823 445 1HB GLN 23 2HB GLN 23 -4.687 -5.666 -5.666 446 2HB GLN 23 1HB GLN 23 -4.503 -7.262 -7.262 447 1HG GLN 23 2HG GLN 23 -7.227 -6.012 -6.012 448 2HG GLN 23 1HG GLN 23 -6.065 -5.454 -5.454 449 1HE2 GLN 23 2HE2 GLN 23 -5.925 -8.691 -8.691 450 2HE2 GLN 23 1HE2 GLN 23 -4.908 -7.407 -7.407 451 H ASN 24 H ASN 24 -3.721 -6.554 -6.554 452 HA ASN 24 HA ASN 24 -2.161 -8.904 -8.904 453 1HB ASN 24 2HB ASN 24 -2.094 -6.635 -6.635 454 2HB ASN 24 1HB ASN 24 -0.892 -7.924 -7.924 455 1HD2 ASN 24 1HD2 ASN 24 0.562 -5.934 -5.934 456 2HD2 ASN 24 2HD2 ASN 24 0.717 -5.473 -5.473 457 H ALA 25 H ALA 25 -4.613 -7.852 -7.852 458 HA ALA 25 HA ALA 25 -4.090 -9.905 -9.905 459 1HB ALA 25 2HB ALA 25 -6.338 -7.954 -7.954 460 2HB ALA 25 1HB ALA 25 -6.467 -9.231 -9.231 461 3HB ALA 25 3HB ALA 25 -5.184 -8.027 -8.027 462 H LEU 26 H LEU 26 -6.208 -9.528 -9.528 463 HA LEU 26 HA LEU 26 -7.665 -11.975 -11.975 464 1HB LEU 26 2HB LEU 26 -7.679 -9.889 -9.889 465 2HB LEU 26 1HB LEU 26 -8.331 -11.483 -11.483 466 HG LEU 26 HG LEU 26 -9.156 -10.023 -10.023 467 1HD1 LEU 26 3HD1 LEU 26 -9.613 -8.537 -8.537 468 2HD1 LEU 26 2HD1 LEU 26 -10.454 -9.855 -9.855 469 3HD1 LEU 26 1HD1 LEU 26 -11.111 -9.181 -9.181 470 1HD2 LEU 26 3HD2 LEU 26 -9.573 -12.568 -12.568 471 2HD2 LEU 26 2HD2 LEU 26 -10.824 -11.628 -11.628 472 3HD2 LEU 26 1HD2 LEU 26 -10.884 -11.850 -11.850 473 H LEU 27 H LEU 27 -5.029 -10.911 -10.911 474 HA LEU 27 HA LEU 27 -4.821 -13.237 -13.237 475 1HB LEU 27 2HB LEU 27 -2.983 -10.989 -10.989 476 2HB LEU 27 1HB LEU 27 -2.298 -12.429 -12.429 477 HG LEU 27 HG LEU 27 -4.765 -11.161 -11.161 478 1HD1 LEU 27 2HD1 LEU 27 -2.807 -9.480 -9.480 479 2HD1 LEU 27 1HD1 LEU 27 -1.996 -10.389 -10.389 480 3HD1 LEU 27 3HD1 LEU 27 -3.529 -9.584 -9.584 481 1HD2 LEU 27 2HD2 LEU 27 -2.422 -12.714 -12.714 482 2HD2 LEU 27 1HD2 LEU 27 -4.030 -13.362 -13.362 483 3HD2 LEU 27 3HD2 LEU 27 -3.808 -12.136 -12.136 484 H GLU 28 H GLU 28 -2.950 -12.258 -12.258 485 HA GLU 28 HA GLU 28 -1.471 -14.629 -14.629 486 1HB GLU 28 2HB GLU 28 -0.994 -12.500 -12.500 487 2HB GLU 28 1HB GLU 28 -2.409 -12.793 -12.793 488 1HG GLU 28 2HG GLU 28 -1.367 -14.411 -14.411 489 2HG GLU 28 1HG GLU 28 -0.536 -15.073 -15.073 490 H GLN 29 H GLN 29 -4.601 -13.679 -13.679 491 HA GLN 29 HA GLN 29 -5.058 -15.877 -15.877 492 1HB GLN 29 2HB GLN 29 -6.477 -13.773 -13.773 493 2HB GLN 29 1HB GLN 29 -7.219 -14.532 -14.532 494 1HG GLN 29 2HG GLN 29 -8.085 -16.330 -16.330 495 2HG GLN 29 1HG GLN 29 -7.057 -15.936 -15.936 496 1HE2 GLN 29 2HE2 GLN 29 -9.465 -13.805 -13.805 497 2HE2 GLN 29 1HE2 GLN 29 -8.102 -14.792 -14.792 498 H GLN 30 H GLN 30 -5.361 -15.548 -15.548 499 HA GLN 30 HA GLN 30 -6.633 -18.163 -18.163 500 1HB GLN 30 2HB GLN 30 -6.936 -15.966 -15.966 501 2HB GLN 30 1HB GLN 30 -5.576 -16.677 -16.677 502 1HG GLN 30 2HG GLN 30 -7.270 -17.773 -17.773 503 2HG GLN 30 1HG GLN 30 -7.091 -18.880 -18.880 504 1HE2 GLN 30 2HE2 GLN 30 -10.186 -16.181 -16.181 505 2HE2 GLN 30 1HE2 GLN 30 -8.703 -15.667 -15.667 506 H VAL 31 H VAL 31 -3.566 -16.560 -16.560 507 HA VAL 31 HA VAL 31 -2.288 -18.738 -18.738 508 HB VAL 31 HB VAL 31 -1.029 -16.526 -16.526 509 1HG1 VAL 31 1HG1 VAL 31 0.051 -18.434 -18.434 510 2HG1 VAL 31 3HG1 VAL 31 0.900 -16.968 -16.968 511 3HG1 VAL 31 2HG1 VAL 31 0.592 -18.250 -18.250 512 1HG2 VAL 31 2HG2 VAL 31 -2.623 -16.201 -16.201 513 2HG2 VAL 31 1HG2 VAL 31 -1.312 -15.111 -15.111 514 3HG2 VAL 31 3HG2 VAL 31 -1.036 -16.381 -16.381 515 H ARG 32 H ARG 32 -2.763 -17.894 -17.894 516 HA ARG 32 HA ARG 32 -0.876 -19.773 -19.773 517 1HB ARG 32 2HB ARG 32 -2.045 -17.664 -17.664 518 2HB ARG 32 1HB ARG 32 -3.230 -18.875 -18.875 519 1HG ARG 32 2HG ARG 32 -1.243 -20.262 -20.262 520 2HG ARG 32 1HG ARG 32 -0.273 -18.804 -18.804 521 1HD ARG 32 2HD ARG 32 -1.622 -17.588 -17.588 522 2HD ARG 32 1HD ARG 32 -2.823 -18.873 -18.873 523 HE ARG 32 HE ARG 32 -0.333 -19.930 -19.930 524 1HH1 ARG 32 1HH1 ARG 32 -2.784 -17.687 -17.687 525 2HH1 ARG 32 2HH1 ARG 32 -2.438 -17.956 -17.956 526 1HH2 ARG 32 1HH2 ARG 32 0.085 -20.252 -20.252 527 2HH2 ARG 32 2HH2 ARG 32 -0.828 -19.397 -19.397 528 H ALA 33 H ALA 33 -4.197 -19.949 -19.949 529 HA ALA 33 HA ALA 33 -4.552 -22.572 -22.572 530 1HB ALA 33 2HB ALA 33 -6.332 -20.619 -20.619 531 2HB ALA 33 1HB ALA 33 -6.641 -21.338 -21.338 532 3HB ALA 33 3HB ALA 33 -6.825 -22.307 -22.307 533 H LEU 34 H LEU 34 -2.699 -22.087 -22.087 534 HA LEU 34 HA LEU 34 -3.866 -24.098 -24.098 535 1HB LEU 34 2HB LEU 34 -2.850 -21.407 -21.407 536 2HB LEU 34 1HB LEU 34 -2.174 -22.691 -22.691 537 HG LEU 34 HG LEU 34 -4.227 -21.765 -21.765 538 1HD1 LEU 34 2HD1 LEU 34 -3.557 -24.365 -24.365 539 2HD1 LEU 34 1HD1 LEU 34 -5.140 -24.436 -24.436 540 3HD1 LEU 34 3HD1 LEU 34 -4.991 -23.809 -23.809 541 1HD2 LEU 34 1HD2 LEU 34 -5.147 -21.508 -21.508 542 2HD2 LEU 34 3HD2 LEU 34 -6.189 -21.478 -21.478 543 3HD2 LEU 34 2HD2 LEU 34 -5.995 -22.969 -22.969 544 1HN NH2 35 1HT LEU 34 -2.557 -25.657 -25.657 545 2HN NH2 35 2HT LEU 34 -0.882 -25.758 -25.758 Start of MODEL 40 1 1H ACE 2 1HA ACE 2 4.334 27.833 27.833 2 2H ACE 2 2HA ACE 2 3.216 28.870 28.870 3 3H ACE 2 3HA ACE 2 4.026 27.537 27.537 4 H CYS 3 H CYS 3 3.611 25.333 25.333 5 HA CYS 3 HA CYS 3 0.716 25.057 25.057 6 1HB CYS 3 2HB CYS 3 2.880 22.998 22.998 7 2HB CYS 3 1HB CYS 3 1.165 22.627 22.627 8 H GLY 4 H GLY 4 3.636 23.600 23.600 9 1HA GLY 4 2HA GLY 4 3.636 24.132 24.132 10 2HA GLY 4 1HA GLY 4 2.148 23.190 23.190 11 H GLY 5 H GLY 5 2.235 20.986 20.986 12 1HA GLY 5 2HA GLY 5 4.925 19.758 19.758 13 2HA GLY 5 1HA GLY 5 3.758 19.254 19.254 14 H VAL 6 H VAL 6 2.916 20.128 20.128 15 HA VAL 6 HA VAL 6 1.494 17.674 17.674 16 HB VAL 6 HB VAL 6 2.281 19.723 19.723 17 1HG1 VAL 6 2HG1 VAL 6 0.040 17.683 17.683 18 2HG1 VAL 6 1HG1 VAL 6 0.223 18.878 18.878 19 3HG1 VAL 6 3HG1 VAL 6 1.432 17.610 17.610 20 1HG2 VAL 6 3HG2 VAL 6 -0.132 19.605 19.605 21 2HG2 VAL 6 2HG2 VAL 6 1.135 20.832 20.832 22 3HG2 VAL 6 1HG2 VAL 6 0.045 20.715 20.715 23 H GLN 7 H GLN 7 4.637 18.930 18.930 24 HA GLN 7 HA GLN 7 5.290 16.956 16.956 25 1HB GLN 7 2HB GLN 7 6.490 19.211 19.211 26 2HB GLN 7 1HB GLN 7 7.386 18.200 18.200 27 1HG GLN 7 2HG GLN 7 7.070 17.281 17.281 28 2HG GLN 7 1HG GLN 7 8.272 18.516 18.516 29 1HE2 GLN 7 2HE2 GLN 7 9.385 14.812 14.812 30 2HE2 GLN 7 1HE2 GLN 7 8.280 15.373 15.373 31 H ALA 8 H ALA 8 5.819 17.168 17.168 32 HA ALA 8 HA ALA 8 7.344 14.799 14.799 33 1HB ALA 8 2HB ALA 8 6.929 16.701 16.701 34 2HB ALA 8 1HB ALA 8 5.484 15.782 15.782 35 3HB ALA 8 3HB ALA 8 7.078 15.045 15.045 36 H GLU 9 H GLU 9 3.870 15.444 15.444 37 HA GLU 9 HA GLU 9 3.085 12.822 12.822 38 1HB GLU 9 2HB GLU 9 1.644 15.115 15.115 39 2HB GLU 9 1HB GLU 9 0.852 13.560 13.560 40 1HG GLU 9 2HG GLU 9 1.529 13.738 13.738 41 2HG GLU 9 1HG GLU 9 2.051 15.389 15.389 42 H GLU 10 H GLU 10 3.374 14.437 14.437 43 HA GLU 10 HA GLU 10 2.451 12.221 12.221 44 1HB GLU 10 2HB GLU 10 3.836 14.796 14.796 45 2HB GLU 10 1HB GLU 10 3.914 13.531 13.531 46 1HG GLU 10 2HG GLU 10 1.411 13.320 13.320 47 2HG GLU 10 1HG GLU 10 1.413 14.732 14.732 48 H GLN 11 H GLN 11 5.582 13.224 13.224 49 HA GLN 11 HA GLN 11 7.225 11.556 11.556 50 1HB GLN 11 2HB GLN 11 7.999 13.416 13.416 51 2HB GLN 11 1HB GLN 11 7.739 12.312 12.312 52 1HG GLN 11 2HG GLN 11 10.012 11.990 11.990 53 2HG GLN 11 1HG GLN 11 9.218 10.660 10.660 54 1HE2 GLN 11 2HE2 GLN 11 11.369 13.239 13.239 55 2HE2 GLN 11 1HE2 GLN 11 11.481 13.084 13.084 56 H LYS 12 H LYS 12 5.318 10.958 10.958 57 HA LYS 12 HA LYS 12 6.411 8.264 8.264 58 1HB LYS 12 2HB LYS 12 4.225 9.688 9.688 59 2HB LYS 12 1HB LYS 12 4.928 8.126 8.126 60 1HG LYS 12 2HG LYS 12 7.155 9.198 9.198 61 2HG LYS 12 1HG LYS 12 6.420 10.761 10.761 62 1HD LYS 12 2HD LYS 12 5.271 9.106 9.106 63 2HD LYS 12 1HD LYS 12 6.768 9.994 9.994 64 1HE LYS 12 2HE LYS 12 5.673 12.081 12.081 65 2HE LYS 12 1HE LYS 12 4.175 11.197 11.197 66 1HZ LYS 12 2HZ LYS 12 4.183 10.560 10.560 67 2HZ LYS 12 1HZ LYS 12 5.569 11.508 11.508 68 3HZ LYS 12 3HZ LYS 12 4.111 12.244 12.244 69 H LEU 13 H LEU 13 3.423 9.879 9.879 70 HA LEU 13 HA LEU 13 1.794 7.586 7.586 71 1HB LEU 13 2HB LEU 13 1.730 10.329 10.329 72 2HB LEU 13 1HB LEU 13 0.605 9.088 9.088 73 HG LEU 13 HG LEU 13 0.962 9.703 9.703 74 1HD1 LEU 13 2HD1 LEU 13 0.243 11.703 11.703 75 2HD1 LEU 13 1HD1 LEU 13 -1.291 10.836 10.836 76 3HD1 LEU 13 3HD1 LEU 13 -0.671 11.374 11.374 77 1HD2 LEU 13 3HD2 LEU 13 -0.261 7.623 7.623 78 2HD2 LEU 13 2HD2 LEU 13 -0.898 8.368 8.368 79 3HD2 LEU 13 1HD2 LEU 13 -1.580 8.790 8.790 80 H ILE 14 H ILE 14 4.167 9.041 9.041 81 HA ILE 14 HA ILE 14 3.460 7.339 7.339 82 HB ILE 14 HB ILE 14 5.850 9.164 9.164 83 1HG1 ILE 14 2HG1 ILE 14 3.457 9.781 9.781 84 2HG1 ILE 14 1HG1 ILE 14 3.371 10.077 10.077 85 1HG2 ILE 14 1HG2 ILE 14 4.663 7.767 7.767 86 2HG2 ILE 14 3HG2 ILE 14 5.840 9.076 9.076 87 3HG2 ILE 14 2HG2 ILE 14 6.283 7.558 7.558 88 1HD1 ILE 14 3HD1 ILE 14 5.599 11.330 11.330 89 2HD1 ILE 14 2HD1 ILE 14 5.283 11.281 11.281 90 3HD1 ILE 14 1HD1 ILE 14 4.164 12.117 12.117 91 H SER 15 H SER 15 6.279 7.724 7.724 92 HA SER 15 HA SER 15 7.770 5.560 5.560 93 1HB SER 15 2HB SER 15 8.679 7.272 7.272 94 2HB SER 15 1HB SER 15 7.689 6.615 6.615 95 HG SER 15 HG SER 15 9.992 5.630 5.630 96 H GLU 16 H GLU 16 5.263 5.704 5.704 97 HA GLU 16 HA GLU 16 5.544 2.981 2.981 98 1HB GLU 16 2HB GLU 16 4.399 4.936 4.936 99 2HB GLU 16 1HB GLU 16 2.996 4.563 4.563 100 1HG GLU 16 2HG GLU 16 4.327 2.257 2.257 101 2HG GLU 16 1HG GLU 16 3.438 3.363 3.363 102 H GLU 17 H GLU 17 3.634 4.659 4.659 103 HA GLU 17 HA GLU 17 1.910 2.471 2.471 104 1HB GLU 17 2HB GLU 17 1.449 4.874 4.874 105 2HB GLU 17 1HB GLU 17 2.702 4.758 4.758 106 1HG GLU 17 2HG GLU 17 1.446 2.785 2.785 107 2HG GLU 17 1HG GLU 17 0.135 3.160 3.160 108 H ASP 18 H ASP 18 4.973 3.666 3.666 109 HA ASP 18 HA ASP 18 5.150 1.914 1.914 110 1HB ASP 18 2HB ASP 18 6.624 3.983 3.983 111 2HB ASP 18 1HB ASP 18 7.598 2.777 2.777 112 H LEU 19 H LEU 19 6.018 1.562 1.562 113 HA LEU 19 HA LEU 19 7.511 -0.829 -0.829 114 1HB LEU 19 2HB LEU 19 6.997 0.816 0.816 115 2HB LEU 19 1HB LEU 19 5.776 -0.413 -0.413 116 HG LEU 19 HG LEU 19 8.507 -1.381 -1.381 117 1HD1 LEU 19 3HD1 LEU 19 7.787 0.031 0.031 118 2HD1 LEU 19 2HD1 LEU 19 9.105 -1.135 -1.135 119 3HD1 LEU 19 1HD1 LEU 19 9.161 0.345 0.345 120 1HD2 LEU 19 2HD2 LEU 19 6.376 -2.737 -2.737 121 2HD2 LEU 19 1HD2 LEU 19 7.894 -3.188 -3.188 122 3HD2 LEU 19 3HD2 LEU 19 6.707 -2.225 -2.225 123 H LEU 20 H LEU 20 4.087 -0.326 -0.326 124 HA LEU 20 HA LEU 20 3.400 -3.078 -3.078 125 1HB LEU 20 2HB LEU 20 1.894 -0.504 -0.504 126 2HB LEU 20 1HB LEU 20 1.027 -1.970 -1.970 127 HG LEU 20 HG LEU 20 2.736 -2.000 -2.000 128 1HD1 LEU 20 3HD1 LEU 20 0.977 0.017 0.017 129 2HD1 LEU 20 2HD1 LEU 20 -0.141 -1.260 -1.260 130 3HD1 LEU 20 1HD1 LEU 20 1.228 -0.851 -0.851 131 1HD2 LEU 20 3HD2 LEU 20 0.161 -3.348 -3.348 132 2HD2 LEU 20 2HD2 LEU 20 1.756 -4.095 -4.095 133 3HD2 LEU 20 1HD2 LEU 20 0.917 -3.582 -3.582 134 H ARG 21 H ARG 21 3.705 -0.698 -0.698 135 HA ARG 21 HA ARG 21 2.116 -1.808 -1.808 136 1HB ARG 21 2HB ARG 21 3.831 0.328 0.328 137 2HB ARG 21 1HB ARG 21 4.707 -0.745 -0.745 138 1HG ARG 21 2HG ARG 21 3.124 -0.579 -0.579 139 2HG ARG 21 1HG ARG 21 1.794 -0.423 -0.423 140 1HD ARG 21 2HD ARG 21 1.979 1.846 1.846 141 2HD ARG 21 1HD ARG 21 3.735 1.812 1.812 142 HE ARG 21 HE ARG 21 3.539 2.081 2.081 143 1HH1 ARG 21 1HH1 ARG 21 0.470 1.022 1.022 144 2HH1 ARG 21 2HH1 ARG 21 -0.369 1.227 1.227 145 1HH2 ARG 21 1HH2 ARG 21 2.406 2.335 2.335 146 2HH2 ARG 21 2HH2 ARG 21 0.716 1.965 1.965 147 H LYS 22 H LYS 22 5.569 -2.383 -2.383 148 HA LYS 22 HA LYS 22 5.861 -4.410 -4.410 149 1HB LYS 22 2HB LYS 22 7.560 -3.946 -3.946 150 2HB LYS 22 1HB LYS 22 8.024 -4.844 -4.844 151 1HG LYS 22 2HG LYS 22 7.661 -2.739 -2.739 152 2HG LYS 22 1HG LYS 22 7.421 -1.880 -1.880 153 1HD LYS 22 2HD LYS 22 9.697 -2.814 -2.814 154 2HD LYS 22 1HD LYS 22 9.922 -3.270 -3.270 155 1HE LYS 22 2HE LYS 22 9.190 -0.749 -0.749 156 2HE LYS 22 1HE LYS 22 9.792 -0.545 -0.545 157 1HZ LYS 22 2HZ LYS 22 11.876 -1.583 -1.583 158 2HZ LYS 22 1HZ LYS 22 11.294 -1.707 -1.707 159 3HZ LYS 22 3HZ LYS 22 11.550 -0.179 -0.179 160 H ARG 23 H ARG 23 4.951 -4.388 -4.388 161 HA ARG 23 HA ARG 23 5.289 -7.125 -7.125 162 1HB ARG 23 2HB ARG 23 4.572 -5.018 -5.018 163 2HB ARG 23 1HB ARG 23 2.971 -5.697 -5.697 164 1HG ARG 23 2HG ARG 23 5.256 -7.446 -7.446 165 2HG ARG 23 1HG ARG 23 4.279 -6.551 -6.551 166 1HD ARG 23 2HD ARG 23 2.306 -7.636 -7.636 167 2HD ARG 23 1HD ARG 23 3.543 -8.869 -8.869 168 HE ARG 23 HE ARG 23 2.031 -8.404 -8.404 169 1HH1 ARG 23 1HH1 ARG 23 5.218 -9.315 -9.315 170 2HH1 ARG 23 2HH1 ARG 23 5.595 -10.205 -10.205 171 1HH2 ARG 23 1HH2 ARG 23 2.563 -9.574 -9.574 172 2HH2 ARG 23 2HH2 ARG 23 4.106 -10.352 -10.352 173 H ARG 24 H ARG 24 2.480 -5.322 -5.322 174 HA ARG 24 HA ARG 24 0.725 -7.543 -7.543 175 1HB ARG 24 2HB ARG 24 0.036 -5.121 -5.121 176 2HB ARG 24 1HB ARG 24 0.659 -5.078 -5.078 177 1HG ARG 24 2HG ARG 24 -1.050 -6.364 -6.364 178 2HG ARG 24 1HG ARG 24 -1.191 -7.313 -7.313 179 1HD ARG 24 2HD ARG 24 -2.457 -5.637 -5.637 180 2HD ARG 24 1HD ARG 24 -1.993 -4.407 -4.407 181 HE ARG 24 HE ARG 24 -4.186 -6.238 -6.238 182 1HH1 ARG 24 1HH1 ARG 24 -1.764 -4.515 -4.515 183 2HH1 ARG 24 2HH1 ARG 24 -2.715 -4.497 -4.497 184 1HH2 ARG 24 1HH2 ARG 24 -5.392 -6.193 -6.193 185 2HH2 ARG 24 2HH2 ARG 24 -4.752 -5.439 -5.439 186 H GLU 25 H GLU 25 3.174 -6.264 -6.264 187 HA GLU 25 HA GLU 25 2.431 -7.582 -7.582 188 1HB GLU 25 2HB GLU 25 4.326 -5.806 -5.806 189 2HB GLU 25 1HB GLU 25 5.323 -7.252 -7.252 190 1HG GLU 25 2HG GLU 25 4.150 -7.948 -7.948 191 2HG GLU 25 1HG GLU 25 3.900 -6.209 -6.209 192 H GLN 26 H GLN 26 4.439 -8.609 -8.609 193 HA GLN 26 HA GLN 26 5.263 -11.087 -11.087 194 1HB GLN 26 2HB GLN 26 6.136 -9.789 -9.789 195 2HB GLN 26 1HB GLN 26 4.914 -10.746 -10.746 196 1HG GLN 26 2HG GLN 26 5.893 -12.813 -12.813 197 2HG GLN 26 1HG GLN 26 7.122 -11.856 -11.856 198 1HE2 GLN 26 2HE2 GLN 26 9.195 -11.897 -11.897 199 2HE2 GLN 26 1HE2 GLN 26 9.055 -11.876 -11.876 200 H LEU 27 H LEU 27 2.664 -10.233 -10.233 201 HA LEU 27 HA LEU 27 1.616 -12.851 -12.851 202 1HB LEU 27 2HB LEU 27 0.161 -10.210 -10.210 203 2HB LEU 27 1HB LEU 27 -0.376 -11.767 -11.767 204 HG LEU 27 HG LEU 27 2.330 -10.675 -10.675 205 1HD1 LEU 27 1HD1 LEU 27 -0.371 -9.914 -9.914 206 2HD1 LEU 27 3HD1 LEU 27 1.070 -9.873 -9.873 207 3HD1 LEU 27 2HD1 LEU 27 0.979 -8.861 -8.861 208 1HD2 LEU 27 3HD2 LEU 27 0.414 -12.764 -12.764 209 2HD2 LEU 27 2HD2 LEU 27 2.167 -12.850 -12.850 210 3HD2 LEU 27 1HD2 LEU 27 1.459 -11.984 -11.984 211 H LYS 28 H LYS 28 1.035 -10.244 -10.244 212 HA LYS 28 HA LYS 28 -1.222 -11.507 -11.507 213 1HB LYS 28 2HB LYS 28 -0.553 -8.985 -8.985 214 2HB LYS 28 1HB LYS 28 0.491 -9.436 -9.436 215 1HG LYS 28 2HG LYS 28 -1.557 -10.521 -10.521 216 2HG LYS 28 1HG LYS 28 -2.515 -9.717 -9.717 217 1HD LYS 28 2HD LYS 28 -1.258 -7.562 -7.562 218 2HD LYS 28 1HD LYS 28 -0.905 -8.488 -8.488 219 1HE LYS 28 2HE LYS 28 -3.652 -7.883 -7.883 220 2HE LYS 28 1HE LYS 28 -2.958 -7.229 -7.229 221 1HZ LYS 28 3HZ LYS 28 -2.737 -9.635 -9.635 222 2HZ LYS 28 2HZ LYS 28 -3.782 -10.011 -10.011 223 3HZ LYS 28 1HZ LYS 28 -4.306 -8.989 -8.989 224 H HIS 29 H HIS 29 2.253 -11.475 -11.475 225 HA HIS 29 HA HIS 29 2.380 -12.522 -12.522 226 1HB HIS 29 2HB HIS 29 4.241 -12.443 -12.443 227 2HB HIS 29 1HB HIS 29 4.623 -13.527 -13.527 228 HD1 HIS 29 HD1 HIS 29 3.751 -11.909 -11.909 229 HD2 HIS 29 HD2 HIS 29 5.792 -10.210 -10.210 230 HE1 HIS 29 HE1 HIS 29 4.839 -9.798 -9.798 231 H LYS 30 H LYS 30 1.896 -14.035 -14.035 232 HA LYS 30 HA LYS 30 2.236 -16.729 -16.729 233 1HB LYS 30 2HB LYS 30 1.348 -15.495 -15.495 234 2HB LYS 30 1HB LYS 30 1.004 -17.198 -17.198 235 1HG LYS 30 2HG LYS 30 3.561 -17.225 -17.225 236 2HG LYS 30 1HG LYS 30 3.642 -15.826 -15.826 237 1HD LYS 30 2HD LYS 30 2.652 -17.153 -17.153 238 2HD LYS 30 1HD LYS 30 2.548 -18.552 -18.552 239 1HE LYS 30 2HE LYS 30 4.990 -18.561 -18.561 240 2HE LYS 30 1HE LYS 30 5.116 -17.132 -17.132 241 1HZ LYS 30 3HZ LYS 30 3.838 -19.640 -19.640 242 2HZ LYS 30 2HZ LYS 30 5.499 -19.337 -19.337 243 3HZ LYS 30 1HZ LYS 30 4.353 -18.325 -18.325 244 H LEU 31 H LEU 31 -0.563 -14.834 -14.834 245 HA LEU 31 HA LEU 31 -2.538 -16.718 -16.718 246 1HB LEU 31 2HB LEU 31 -2.679 -14.493 -14.493 247 2HB LEU 31 1HB LEU 31 -3.103 -13.782 -13.782 248 HG LEU 31 HG LEU 31 -4.485 -16.316 -16.316 249 1HD1 LEU 31 1HD1 LEU 31 -4.495 -14.973 -14.973 250 2HD1 LEU 31 3HD1 LEU 31 -5.235 -13.642 -13.642 251 3HD1 LEU 31 2HD1 LEU 31 -6.105 -15.163 -15.163 252 1HD2 LEU 31 2HD2 LEU 31 -4.772 -14.861 -14.861 253 2HD2 LEU 31 1HD2 LEU 31 -6.241 -15.371 -15.371 254 3HD2 LEU 31 3HD2 LEU 31 -5.628 -13.731 -13.731 255 H GLU 32 H GLU 32 -1.267 -13.911 -13.911 256 HA GLU 32 HA GLU 32 -2.902 -14.121 -14.121 257 1HB GLU 32 2HB GLU 32 -1.364 -12.193 -12.193 258 2HB GLU 32 1HB GLU 32 -0.036 -13.168 -13.168 259 1HG GLU 32 2HG GLU 32 -1.254 -13.363 -13.363 260 2HG GLU 32 1HG GLU 32 -2.499 -12.285 -12.285 261 H GLN 33 H GLN 33 -0.006 -15.844 -15.844 262 HA GLN 33 HA GLN 33 0.753 -16.906 -16.906 263 1HB GLN 33 2HB GLN 33 2.074 -17.042 -17.042 264 2HB GLN 33 1HB GLN 33 0.983 -18.331 -18.331 265 1HG GLN 33 2HG GLN 33 2.792 -19.482 -19.482 266 2HG GLN 33 1HG GLN 33 1.566 -19.447 -19.447 267 1HE2 GLN 33 2HE2 GLN 33 4.930 -17.131 -17.131 268 2HE2 GLN 33 1HE2 GLN 33 4.504 -17.717 -17.717 269 H LEU 34 H LEU 34 -1.730 -17.843 -17.843 270 HA LEU 34 HA LEU 34 -3.460 -19.346 -19.346 271 1HB LEU 34 2HB LEU 34 -2.804 -19.233 -19.233 272 2HB LEU 34 1HB LEU 34 -4.237 -20.001 -20.001 273 HG LEU 34 HG LEU 34 -3.684 -17.198 -17.198 274 1HD1 LEU 34 2HD1 LEU 34 -4.305 -18.052 -18.052 275 2HD1 LEU 34 1HD1 LEU 34 -5.101 -16.611 -16.611 276 3HD1 LEU 34 3HD1 LEU 34 -3.340 -16.689 -16.689 277 1HD2 LEU 34 1HD2 LEU 34 -6.155 -18.777 -18.777 278 2HD2 LEU 34 3HD2 LEU 34 -5.632 -18.404 -18.404 279 3HD2 LEU 34 2HD2 LEU 34 -6.175 -17.110 -17.110 280 1HN NH2 35 1HT LEU 34 -1.594 -20.790 -20.790 281 2HN NH2 35 2HT LEU 34 -1.247 -22.236 -22.236 282 1H ACE 2 1HA ACE 2 2.777 22.432 22.432 283 2H ACE 2 2HA ACE 2 4.055 23.544 23.544 284 3H ACE 2 3HA ACE 2 2.407 24.135 24.135 285 H CYS 3 H CYS 3 4.644 22.574 22.574 286 HA CYS 3 HA CYS 3 4.570 22.048 22.048 287 1HB CYS 3 2HB CYS 3 3.552 24.417 24.417 288 2HB CYS 3 1HB CYS 3 1.997 23.602 23.602 289 H GLY 4 H GLY 4 4.187 19.850 19.850 290 1HA GLY 4 2HA GLY 4 3.062 17.868 17.868 291 2HA GLY 4 1HA GLY 4 1.823 18.814 18.814 292 H GLY 5 H GLY 5 0.774 16.831 16.831 293 1HA GLY 5 2HA GLY 5 0.010 17.753 17.753 294 2HA GLY 5 1HA GLY 5 -0.162 16.106 16.106 295 H MET 6 H MET 6 -1.019 18.951 18.951 296 HA MET 6 HA MET 6 -3.018 19.686 19.686 297 1HB MET 6 2HB MET 6 -3.821 18.669 18.669 298 2HB MET 6 1HB MET 6 -5.067 19.159 19.159 299 1HG MET 6 2HG MET 6 -3.547 21.293 21.293 300 2HG MET 6 1HG MET 6 -2.929 20.819 20.819 301 1HE MET 6 1HE MET 6 -3.879 23.302 23.302 302 2HE MET 6 3HE MET 6 -5.149 23.825 23.825 303 3HE MET 6 2HE MET 6 -5.539 23.462 23.462 304 H ARG 7 H ARG 7 -5.431 18.803 18.803 305 HA ARG 7 HA ARG 7 -5.162 16.571 16.571 306 1HB ARG 7 2HB ARG 7 -7.445 18.216 18.216 307 2HB ARG 7 1HB ARG 7 -7.802 16.667 16.667 308 1HG ARG 7 2HG ARG 7 -6.106 17.526 17.526 309 2HG ARG 7 1HG ARG 7 -6.526 19.111 19.111 310 1HD ARG 7 2HD ARG 7 -8.583 17.075 17.075 311 2HD ARG 7 1HD ARG 7 -7.971 18.347 18.347 312 HE ARG 7 HE ARG 7 -8.891 19.493 19.493 313 1HH1 ARG 7 1HH1 ARG 7 -10.092 17.948 17.948 314 2HH1 ARG 7 2HH1 ARG 7 -11.609 18.778 18.778 315 1HH2 ARG 7 1HH2 ARG 7 -10.881 20.553 20.553 316 2HH2 ARG 7 2HH2 ARG 7 -12.054 20.240 20.240 317 H ARG 8 H ARG 8 -6.062 16.881 16.881 318 HA ARG 8 HA ARG 8 -7.401 14.448 14.448 319 1HB ARG 8 2HB ARG 8 -5.783 16.239 16.239 320 2HB ARG 8 1HB ARG 8 -6.326 14.670 14.670 321 1HG ARG 8 2HG ARG 8 -8.312 16.432 16.432 322 2HG ARG 8 1HG ARG 8 -7.855 16.824 16.824 323 1HD ARG 8 2HD ARG 8 -8.253 14.191 14.191 324 2HD ARG 8 1HD ARG 8 -9.338 14.462 14.462 325 HE ARG 8 HE ARG 8 -10.756 15.625 15.625 326 1HH1 ARG 8 1HH1 ARG 8 -7.616 15.256 15.256 327 2HH1 ARG 8 2HH1 ARG 8 -8.149 15.873 15.873 328 1HH2 ARG 8 1HH2 ARG 8 -11.409 16.423 16.423 329 2HH2 ARG 8 2HH2 ARG 8 -10.277 16.529 16.529 330 H LYS 9 H LYS 9 -3.943 15.197 15.197 331 HA LYS 9 HA LYS 9 -3.146 12.556 12.556 332 1HB LYS 9 2HB LYS 9 -1.823 14.767 14.767 333 2HB LYS 9 1HB LYS 9 -1.348 14.517 14.517 334 1HG LYS 9 2HG LYS 9 0.359 13.470 13.470 335 2HG LYS 9 1HG LYS 9 -0.658 12.150 12.150 336 1HD LYS 9 2HD LYS 9 -1.755 11.934 11.934 337 2HD LYS 9 1HD LYS 9 -1.101 13.467 13.467 338 1HE LYS 9 2HE LYS 9 0.209 11.742 11.742 339 2HE LYS 9 1HE LYS 9 1.212 12.440 12.440 340 1HZ LYS 9 1HZ LYS 9 -0.495 10.070 10.070 341 2HZ LYS 9 3HZ LYS 9 1.091 9.930 9.930 342 3HZ LYS 9 2HZ LYS 9 0.808 10.633 10.633 343 H ASN 10 H ASN 10 -3.571 14.275 14.275 344 HA ASN 10 HA ASN 10 -2.312 12.287 12.287 345 1HB ASN 10 2HB ASN 10 -4.231 14.531 14.531 346 2HB ASN 10 1HB ASN 10 -3.477 13.494 13.494 347 1HD2 ASN 10 2HD2 ASN 10 -0.793 15.781 15.781 348 2HD2 ASN 10 1HD2 ASN 10 -2.025 15.001 15.001 349 H ASP 11 H ASP 11 -5.570 12.896 12.896 350 HA ASP 11 HA ASP 11 -6.936 11.103 11.103 351 1HB ASP 11 2HB ASP 11 -8.003 12.875 12.875 352 2HB ASP 11 1HB ASP 11 -7.732 11.802 11.802 353 H THR 12 H THR 12 -5.557 10.724 10.724 354 HA THR 12 HA THR 12 -6.358 8.048 8.048 355 HB THR 12 HB THR 12 -4.304 8.036 8.036 356 HG1 THR 12 HG1 THR 12 -3.222 9.870 9.870 357 1HG2 THR 12 1HG2 THR 12 -6.775 9.686 9.686 358 2HG2 THR 12 3HG2 THR 12 -5.552 10.002 10.002 359 3HG2 THR 12 2HG2 THR 12 -6.236 8.385 8.385 360 H HIS 13 H HIS 13 -3.627 9.480 9.480 361 HA HIS 13 HA HIS 13 -2.022 7.171 7.171 362 1HB HIS 13 2HB HIS 13 -2.243 9.750 9.750 363 2HB HIS 13 1HB HIS 13 -1.274 8.441 8.441 364 HD1 HIS 13 HD1 HIS 13 0.259 7.273 7.273 365 HD2 HIS 13 HD2 HIS 13 -0.598 11.354 11.354 366 HE1 HIS 13 HE1 HIS 13 1.963 8.361 8.361 367 H GLN 14 H GLN 14 -4.432 8.589 8.589 368 HA GLN 14 HA GLN 14 -4.258 6.625 6.625 369 1HB GLN 14 2HB GLN 14 -6.360 8.615 8.615 370 2HB GLN 14 1HB GLN 14 -6.708 7.411 7.411 371 1HG GLN 14 2HG GLN 14 -4.915 8.181 8.181 372 2HG GLN 14 1HG GLN 14 -4.257 9.180 9.180 373 1HE2 GLN 14 2HE2 GLN 14 -6.388 11.246 11.246 374 2HE2 GLN 14 1HE2 GLN 14 -5.128 10.143 10.143 375 H GLN 15 H GLN 15 -6.407 6.924 6.924 376 HA GLN 15 HA GLN 15 -7.925 4.584 4.584 377 1HB GLN 15 2HB GLN 15 -8.359 6.558 6.558 378 2HB GLN 15 1HB GLN 15 -7.448 5.545 5.545 379 1HG GLN 15 2HG GLN 15 -8.986 3.678 3.678 380 2HG GLN 15 1HG GLN 15 -9.880 4.642 4.642 381 1HE2 GLN 15 2HE2 GLN 15 -10.998 6.928 6.928 382 2HE2 GLN 15 1HE2 GLN 15 -10.158 7.093 7.093 383 H ASP 16 H ASP 16 -5.210 5.177 5.177 384 HA ASP 16 HA ASP 16 -4.961 2.553 2.553 385 1HB ASP 16 2HB ASP 16 -3.782 4.749 4.749 386 2HB ASP 16 1HB ASP 16 -2.555 4.301 4.301 387 H ILE 17 H ILE 17 -3.473 4.139 4.139 388 HA ILE 17 HA ILE 17 -1.792 2.011 2.011 389 HB ILE 17 HB ILE 17 -2.992 4.376 4.376 390 1HG1 ILE 17 2HG1 ILE 17 -1.071 4.716 4.716 391 2HG1 ILE 17 1HG1 ILE 17 -0.630 5.047 5.047 392 1HG2 ILE 17 3HG2 ILE 17 -1.807 1.964 1.964 393 2HG2 ILE 17 2HG2 ILE 17 -1.190 3.513 3.513 394 3HG2 ILE 17 1HG2 ILE 17 -2.915 3.161 3.161 395 1HD1 ILE 17 1HD1 ILE 17 0.156 2.572 2.572 396 2HD1 ILE 17 3HD1 ILE 17 0.092 2.659 2.659 397 3HD1 ILE 17 2HD1 ILE 17 1.163 3.734 3.734 398 H ASP 18 H ASP 18 -4.628 3.055 3.055 399 HA ASP 18 HA ASP 18 -5.031 0.843 0.843 400 1HB ASP 18 2HB ASP 18 -6.805 2.984 2.984 401 2HB ASP 18 1HB ASP 18 -7.617 1.551 1.551 402 H ASP 19 H ASP 19 -5.856 1.208 1.208 403 HA ASP 19 HA ASP 19 -7.557 -1.105 -1.105 404 1HB ASP 19 2HB ASP 19 -7.636 0.787 0.787 405 2HB ASP 19 1HB ASP 19 -6.071 0.259 0.259 406 H LEU 20 H LEU 20 -4.141 -0.433 -0.433 407 HA LEU 20 HA LEU 20 -3.455 -2.932 -2.932 408 1HB LEU 20 2HB LEU 20 -1.865 -0.836 -0.836 409 2HB LEU 20 1HB LEU 20 -1.124 -2.332 -2.332 410 HG LEU 20 HG LEU 20 -2.768 -0.627 -0.627 411 1HD1 LEU 20 3HD1 LEU 20 0.111 -0.274 -0.274 412 2HD1 LEU 20 2HD1 LEU 20 -0.462 0.264 0.264 413 3HD1 LEU 20 1HD1 LEU 20 -1.155 0.950 0.950 414 1HD2 LEU 20 3HD2 LEU 20 -0.746 -2.840 -2.840 415 2HD2 LEU 20 2HD2 LEU 20 -2.301 -2.678 -2.678 416 3HD2 LEU 20 1HD2 LEU 20 -0.924 -1.710 -1.710 417 H LYS 21 H LYS 21 -3.560 -1.762 -1.762 418 HA LYS 21 HA LYS 21 -2.406 -4.046 -4.046 419 1HB LYS 21 2HB LYS 21 -4.299 -1.936 -1.936 420 2HB LYS 21 1HB LYS 21 -3.627 -3.215 -3.215 421 1HG LYS 21 2HG LYS 21 -1.704 -1.680 -1.680 422 2HG LYS 21 1HG LYS 21 -2.408 -0.837 -0.837 423 1HD LYS 21 2HD LYS 21 -1.750 -2.800 -2.800 424 2HD LYS 21 1HD LYS 21 -0.879 -3.451 -3.451 425 1HE LYS 21 2HE LYS 21 0.780 -1.872 -1.872 426 2HE LYS 21 1HE LYS 21 -0.314 -0.617 -0.617 427 1HZ LYS 21 2HZ LYS 21 0.660 -2.920 -2.920 428 2HZ LYS 21 1HZ LYS 21 1.250 -1.331 -1.331 429 3HZ LYS 21 3HZ LYS 21 -0.351 -1.672 -1.672 430 H ARG 22 H ARG 22 -5.773 -3.126 -3.126 431 HA ARG 22 HA ARG 22 -6.975 -5.384 -5.384 432 1HB ARG 22 2HB ARG 22 -8.166 -3.269 -3.269 433 2HB ARG 22 1HB ARG 22 -8.065 -3.820 -3.820 434 1HG ARG 22 2HG ARG 22 -9.609 -5.493 -5.493 435 2HG ARG 22 1HG ARG 22 -9.133 -5.761 -5.761 436 1HD ARG 22 2HD ARG 22 -10.372 -3.132 -3.132 437 2HD ARG 22 1HD ARG 22 -11.435 -4.535 -4.535 438 HE ARG 22 HE ARG 22 -10.246 -3.353 -3.353 439 1HH1 ARG 22 1HH1 ARG 22 -11.559 -6.283 -6.283 440 2HH1 ARG 22 2HH1 ARG 22 -11.970 -6.965 -6.965 441 1HH2 ARG 22 1HH2 ARG 22 -10.799 -4.281 -4.281 442 2HH2 ARG 22 2HH2 ARG 22 -11.545 -5.844 -5.844 443 H GLN 23 H GLN 23 -5.586 -4.828 -4.828 444 HA GLN 23 HA GLN 23 -6.617 -7.290 -7.290 445 1HB GLN 23 2HB GLN 23 -4.841 -5.084 -5.084 446 2HB GLN 23 1HB GLN 23 -4.749 -6.644 -6.644 447 1HG GLN 23 2HG GLN 23 -7.361 -5.198 -5.198 448 2HG GLN 23 1HG GLN 23 -6.430 -5.016 -5.016 449 1HE2 GLN 23 2HE2 GLN 23 -8.544 -8.439 -8.439 450 2HE2 GLN 23 1HE2 GLN 23 -8.415 -7.261 -7.261 451 H ASN 24 H ASN 24 -3.394 -6.075 -6.075 452 HA ASN 24 HA ASN 24 -2.010 -8.495 -8.495 453 1HB ASN 24 2HB ASN 24 -1.351 -6.280 -6.280 454 2HB ASN 24 1HB ASN 24 -0.237 -7.529 -7.529 455 1HD2 ASN 24 2HD2 ASN 24 0.664 -5.031 -5.031 456 2HD2 ASN 24 1HD2 ASN 24 1.106 -5.733 -5.733 457 H ALA 25 H ALA 25 -3.822 -7.280 -7.280 458 HA ALA 25 HA ALA 25 -2.913 -9.203 -9.203 459 1HB ALA 25 2HB ALA 25 -5.448 -7.552 -7.552 460 2HB ALA 25 1HB ALA 25 -4.969 -8.547 -8.547 461 3HB ALA 25 3HB ALA 25 -3.973 -7.174 -7.174 462 H LEU 26 H LEU 26 -5.807 -9.013 -9.013 463 HA LEU 26 HA LEU 26 -6.816 -11.567 -11.567 464 1HB LEU 26 2HB LEU 26 -7.551 -9.597 -9.597 465 2HB LEU 26 1HB LEU 26 -8.228 -11.225 -11.225 466 HG LEU 26 HG LEU 26 -8.292 -9.705 -9.705 467 1HD1 LEU 26 1HD1 LEU 26 -9.159 -8.270 -8.270 468 2HD1 LEU 26 3HD1 LEU 26 -10.491 -9.424 -9.424 469 3HD1 LEU 26 2HD1 LEU 26 -10.216 -8.471 -8.471 470 1HD2 LEU 26 3HD2 LEU 26 -9.014 -12.172 -12.172 471 2HD2 LEU 26 2HD2 LEU 26 -10.085 -11.145 -11.145 472 3HD2 LEU 26 1HD2 LEU 26 -10.434 -11.441 -11.441 473 H LEU 27 H LEU 27 -4.959 -10.369 -10.369 474 HA LEU 27 HA LEU 27 -4.998 -12.753 -12.753 475 1HB LEU 27 2HB LEU 27 -3.039 -10.453 -10.453 476 2HB LEU 27 1HB LEU 27 -2.907 -11.787 -11.787 477 HG LEU 27 HG LEU 27 -5.513 -10.317 -10.317 478 1HD1 LEU 27 2HD1 LEU 27 -3.505 -8.715 -8.715 479 2HD1 LEU 27 1HD1 LEU 27 -3.365 -9.458 -9.458 480 3HD1 LEU 27 3HD1 LEU 27 -4.843 -8.608 -8.608 481 1HD2 LEU 27 1HD2 LEU 27 -4.071 -11.721 -11.721 482 2HD2 LEU 27 3HD2 LEU 27 -5.415 -12.377 -12.377 483 3HD2 LEU 27 2HD2 LEU 27 -5.668 -10.984 -10.984 484 H GLU 28 H GLU 28 -2.588 -11.457 -11.457 485 HA GLU 28 HA GLU 28 -0.759 -13.591 -13.591 486 1HB GLU 28 2HB GLU 28 -0.261 -11.404 -11.404 487 2HB GLU 28 1HB GLU 28 -1.345 -11.822 -11.822 488 1HG GLU 28 2HG GLU 28 0.151 -13.252 -13.252 489 2HG GLU 28 1HG GLU 28 0.684 -13.878 -13.878 490 H GLN 29 H GLN 29 -3.579 -13.071 -13.071 491 HA GLN 29 HA GLN 29 -3.314 -15.167 -15.167 492 1HB GLN 29 2HB GLN 29 -5.177 -13.304 -13.304 493 2HB GLN 29 1HB GLN 29 -6.025 -14.619 -14.619 494 1HG GLN 29 2HG GLN 29 -4.734 -15.092 -15.092 495 2HG GLN 29 1HG GLN 29 -6.326 -14.337 -14.337 496 1HE2 GLN 29 2HE2 GLN 29 -7.972 -17.311 -17.311 497 2HE2 GLN 29 1HE2 GLN 29 -8.101 -15.625 -15.625 498 H GLN 30 H GLN 30 -5.000 -15.241 -15.241 499 HA GLN 30 HA GLN 30 -5.571 -18.035 -18.035 500 1HB GLN 30 2HB GLN 30 -6.095 -17.811 -17.811 501 2HB GLN 30 1HB GLN 30 -6.931 -16.630 -16.630 502 1HG GLN 30 2HG GLN 30 -5.438 -14.883 -14.883 503 2HG GLN 30 1HG GLN 30 -4.293 -16.022 -16.022 504 1HE2 GLN 30 2HE2 GLN 30 -7.581 -14.866 -14.866 505 2HE2 GLN 30 1HE2 GLN 30 -7.463 -14.485 -14.485 506 H VAL 31 H VAL 31 -2.867 -16.155 -16.155 507 HA VAL 31 HA VAL 31 -1.661 -18.266 -18.266 508 HB VAL 31 HB VAL 31 -0.385 -15.787 -15.787 509 1HG1 VAL 31 1HG1 VAL 31 0.518 -17.832 -17.832 510 2HG1 VAL 31 3HG1 VAL 31 1.191 -16.203 -16.203 511 3HG1 VAL 31 2HG1 VAL 31 1.376 -17.259 -17.259 512 1HG2 VAL 31 3HG2 VAL 31 -2.400 -15.829 -15.829 513 2HG2 VAL 31 2HG2 VAL 31 -1.142 -14.597 -14.597 514 3HG2 VAL 31 1HG2 VAL 31 -1.000 -15.970 -15.970 515 H ARG 32 H ARG 32 -1.449 -17.131 -17.131 516 HA ARG 32 HA ARG 32 0.798 -18.730 -18.730 517 1HB ARG 32 2HB ARG 32 -1.164 -17.012 -17.012 518 2HB ARG 32 1HB ARG 32 -0.583 -18.363 -18.363 519 1HG ARG 32 2HG ARG 32 1.270 -16.503 -16.503 520 2HG ARG 32 1HG ARG 32 0.804 -16.245 -16.245 521 1HD ARG 32 2HD ARG 32 1.918 -18.896 -18.896 522 2HD ARG 32 1HD ARG 32 2.999 -17.561 -17.561 523 HE ARG 32 HE ARG 32 1.437 -19.117 -19.117 524 1HH1 ARG 32 1HH1 ARG 32 3.054 -16.063 -16.063 525 2HH1 ARG 32 2HH1 ARG 32 3.272 -15.735 -15.735 526 1HH2 ARG 32 1HH2 ARG 32 1.742 -18.646 -18.646 527 2HH2 ARG 32 2HH2 ARG 32 2.535 -17.183 -17.183 528 H ALA 33 H ALA 33 -2.709 -19.175 -19.175 529 HA ALA 33 HA ALA 33 -2.608 -21.683 -21.683 530 1HB ALA 33 2HB ALA 33 -4.751 -20.347 -20.347 531 2HB ALA 33 1HB ALA 33 -4.981 -21.909 -21.909 532 3HB ALA 33 3HB ALA 33 -4.664 -20.470 -20.470 533 H LEU 34 H LEU 34 -3.063 -20.781 -20.781 534 HA LEU 34 HA LEU 34 -2.805 -23.584 -23.584 535 1HB LEU 34 2HB LEU 34 -3.612 -21.050 -21.050 536 2HB LEU 34 1HB LEU 34 -3.070 -22.432 -22.432 537 HG LEU 34 HG LEU 34 -4.749 -23.845 -23.845 538 1HD1 LEU 34 3HD1 LEU 34 -5.479 -21.116 -21.116 539 2HD1 LEU 34 2HD1 LEU 34 -6.624 -22.458 -22.458 540 3HD1 LEU 34 1HD1 LEU 34 -5.127 -22.586 -22.586 541 1HD2 LEU 34 2HD2 LEU 34 -5.103 -22.630 -22.630 542 2HD2 LEU 34 1HD2 LEU 34 -6.536 -23.220 -23.220 543 3HD2 LEU 34 3HD2 LEU 34 -6.111 -21.510 -21.510 544 1HN NH2 35 1HT LEU 34 -1.371 -20.656 -20.656 545 2HN NH2 35 2HT LEU 34 0.192 -21.308 -21.308
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