NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type |
22900 | 2jrr | 15341 | cing | 1-original | 7 | MR format | nomenclature mapping |
Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 1H MET 1 1H MET 1 -23.228 -1.119 -0.341 2 2H MET 1 2H MET 1 -21.868 -2.011 0.109 3 3H MET 1 3H MET 1 -21.945 -0.359 0.449 4 HA MET 1 HA MET 1 -23.760 -0.692 1.975 5 1HB MET 1 2HB MET 1 -23.390 -3.623 1.297 6 2HB MET 1 1HB MET 1 -24.417 -3.012 2.590 7 1HG MET 1 2HG MET 1 -25.689 -3.609 0.582 8 2HG MET 1 1HG MET 1 -25.841 -1.896 0.980 9 1HE MET 1 1HE MET 1 -26.809 -1.425 -1.455 10 2HE MET 1 2HE MET 1 -26.648 -3.135 -1.859 11 3HE MET 1 3HE MET 1 -25.992 -1.906 -2.940 12 H THR 2 H THR 2 -20.918 -2.794 1.586 13 HA THR 2 HA THR 2 -20.403 -3.038 4.398 14 HB THR 2 HB THR 2 -18.217 -4.049 3.650 15 HG1 THR 2 HG1 THR 2 -18.598 -4.472 1.131 16 1HG2 THR 2 1HG2 THR 2 -20.700 -5.160 2.313 17 2HG2 THR 2 2HG2 THR 2 -20.198 -5.472 3.976 18 3HG2 THR 2 3HG2 THR 2 -19.213 -6.052 2.634 19 H ILE 3 H ILE 3 -20.018 -0.445 2.457 20 HA ILE 3 HA ILE 3 -18.596 1.247 2.139 21 HB ILE 3 HB ILE 3 -17.833 2.467 4.149 22 1HG1 ILE 3 2HG1 ILE 3 -18.800 1.572 6.384 23 2HG1 ILE 3 1HG1 ILE 3 -18.785 -0.004 5.609 24 1HG2 ILE 3 1HG2 ILE 3 -20.677 1.473 4.245 25 2HG2 ILE 3 2HG2 ILE 3 -20.062 2.792 3.249 26 3HG2 ILE 3 3HG2 ILE 3 -20.073 2.944 5.005 27 1HD1 ILE 3 1HD1 ILE 3 -16.372 0.173 5.302 28 2HD1 ILE 3 2HD1 ILE 3 -16.822 0.339 6.998 29 3HD1 ILE 3 3HD1 ILE 3 -16.390 1.766 6.057 30 H GLN 4 H GLN 4 -17.350 -1.547 2.313 31 HA GLN 4 HA GLN 4 -15.359 -2.538 1.992 32 1HB GLN 4 2HB GLN 4 -14.578 0.240 1.066 33 2HB GLN 4 1HB GLN 4 -13.722 -1.247 0.674 34 1HG GLN 4 2HG GLN 4 -15.666 -2.078 -0.533 35 2HG GLN 4 1HG GLN 4 -16.582 -0.641 -0.085 36 1HE2 GLN 4 1HE2 GLN 4 -13.215 -0.609 -1.041 37 2HE2 GLN 4 2HE2 GLN 4 -13.457 0.232 -2.525 38 H ALA 5 H ALA 5 -12.679 -1.669 2.212 39 HA ALA 5 HA ALA 5 -12.355 -0.602 4.910 40 1HB ALA 5 1HB ALA 5 -12.775 -2.988 5.288 41 2HB ALA 5 2HB ALA 5 -11.136 -2.530 5.756 42 3HB ALA 5 3HB ALA 5 -11.413 -3.390 4.241 43 HA PRO 6 HA PRO 6 -8.808 0.745 2.228 44 1HB PRO 6 2HB PRO 6 -8.967 3.051 4.101 45 2HB PRO 6 1HB PRO 6 -8.878 3.037 2.335 46 1HG PRO 6 2HG PRO 6 -11.158 3.657 3.583 47 2HG PRO 6 1HG PRO 6 -11.162 2.707 2.087 48 1HD PRO 6 2HD PRO 6 -11.475 1.767 4.924 49 2HD PRO 6 1HD PRO 6 -12.368 1.272 3.470 50 H GLU 7 H GLU 7 -7.642 -0.999 3.241 51 HA GLU 7 HA GLU 7 -6.557 -0.596 5.909 52 1HB GLU 7 2HB GLU 7 -7.335 -2.811 5.282 53 2HB GLU 7 1HB GLU 7 -6.232 -2.846 3.914 54 1HG GLU 7 2HG GLU 7 -4.331 -2.965 5.358 55 2HG GLU 7 1HG GLU 7 -5.327 -2.671 6.782 56 H THR 8 H THR 8 -5.076 1.059 5.830 57 HA THR 8 HA THR 8 -3.040 1.266 3.816 58 HB THR 8 HB THR 8 -3.169 2.648 6.516 59 HG1 THR 8 HG1 THR 8 -3.888 4.427 4.986 60 1HG2 THR 8 1HG2 THR 8 -1.603 3.330 4.017 61 2HG2 THR 8 2HG2 THR 8 -0.932 2.731 5.535 62 3HG2 THR 8 3HG2 THR 8 -1.690 4.320 5.475 63 H LYS 9 H LYS 9 -1.080 0.301 3.760 64 HA LYS 9 HA LYS 9 0.150 -0.629 6.259 65 1HB LYS 9 2HB LYS 9 -0.572 -2.373 3.915 66 2HB LYS 9 1HB LYS 9 0.795 -2.785 4.943 67 1HG LYS 9 2HG LYS 9 -0.643 -2.927 6.881 68 2HG LYS 9 1HG LYS 9 -2.027 -2.377 5.936 69 1HD LYS 9 2HD LYS 9 -2.057 -4.391 4.657 70 2HD LYS 9 1HD LYS 9 -0.490 -4.896 5.292 71 1HE LYS 9 2HE LYS 9 -1.414 -5.242 7.480 72 2HE LYS 9 1HE LYS 9 -2.953 -4.528 7.000 73 1HZ LYS 9 1HZ LYS 9 -1.828 -7.005 5.820 74 2HZ LYS 9 2HZ LYS 9 -3.373 -6.361 5.561 75 3HZ LYS 9 3HZ LYS 9 -2.957 -6.980 7.079 76 H ILE 10 H ILE 10 2.200 -0.036 6.362 77 HA ILE 10 HA ILE 10 3.494 1.056 3.988 78 HB ILE 10 HB ILE 10 4.329 1.101 6.901 79 1HG1 ILE 10 2HG1 ILE 10 3.916 3.602 6.583 80 2HG1 ILE 10 1HG1 ILE 10 3.148 3.194 5.051 81 1HG2 ILE 10 1HG2 ILE 10 6.313 1.088 5.494 82 2HG2 ILE 10 2HG2 ILE 10 6.088 2.681 6.213 83 3HG2 ILE 10 3HG2 ILE 10 5.660 2.410 4.523 84 1HD1 ILE 10 1HD1 ILE 10 1.465 1.899 6.233 85 2HD1 ILE 10 2HD1 ILE 10 1.527 3.554 6.835 86 3HD1 ILE 10 3HD1 ILE 10 2.257 2.248 7.769 87 H VAL 11 H VAL 11 4.849 -0.125 2.782 88 HA VAL 11 HA VAL 11 6.032 -2.568 3.952 89 HB VAL 11 HB VAL 11 5.783 -1.931 1.010 90 1HG1 VAL 11 1HG1 VAL 11 6.261 -4.525 2.480 91 2HG1 VAL 11 2HG1 VAL 11 7.426 -3.634 1.500 92 3HG1 VAL 11 3HG1 VAL 11 6.018 -4.374 0.739 93 1HG2 VAL 11 1HG2 VAL 11 3.779 -3.337 0.959 94 2HG2 VAL 11 2HG2 VAL 11 3.543 -1.934 2.004 95 3HG2 VAL 11 3HG2 VAL 11 3.854 -3.519 2.712 96 H ASP 12 H ASP 12 8.218 -3.142 3.350 97 HA ASP 12 HA ASP 12 9.976 -0.852 3.487 98 1HB ASP 12 2HB ASP 12 10.255 -2.954 4.860 99 2HB ASP 12 1HB ASP 12 10.722 -3.786 3.380 100 H LYS 13 H LYS 13 9.242 -3.429 1.194 101 HA LYS 13 HA LYS 13 10.998 -2.187 -0.803 102 1HB LYS 13 2HB LYS 13 9.801 -4.931 -0.562 103 2HB LYS 13 1HB LYS 13 10.281 -4.327 -2.142 104 1HG LYS 13 2HG LYS 13 12.051 -5.664 -1.212 105 2HG LYS 13 1HG LYS 13 12.569 -3.982 -1.293 106 1HD LYS 13 2HD LYS 13 12.036 -3.732 1.110 107 2HD LYS 13 1HD LYS 13 11.594 -5.439 1.170 108 1HE LYS 13 2HE LYS 13 13.886 -6.042 0.509 109 2HE LYS 13 1HE LYS 13 14.321 -4.333 0.468 110 1HZ LYS 13 1HZ LYS 13 15.010 -5.363 2.528 111 2HZ LYS 13 2HZ LYS 13 13.424 -5.837 2.866 112 3HZ LYS 13 3HZ LYS 13 13.825 -4.196 2.830 113 H SER 14 H SER 14 10.152 -2.085 -3.070 114 HA SER 14 HA SER 14 7.656 -0.634 -3.032 115 1HB SER 14 2HB SER 14 9.521 -1.224 -5.342 116 2HB SER 14 1HB SER 14 8.166 -0.092 -5.379 117 HG SER 14 HG SER 14 10.218 0.916 -4.967 118 H ARG 15 H ARG 15 8.782 -3.680 -4.541 119 HA ARG 15 HA ARG 15 6.105 -4.130 -5.598 120 1HB ARG 15 2HB ARG 15 6.950 -6.111 -6.644 121 2HB ARG 15 1HB ARG 15 8.109 -4.818 -6.899 122 1HG ARG 15 2HG ARG 15 9.506 -5.746 -5.090 123 2HG ARG 15 1HG ARG 15 8.356 -7.071 -4.914 124 1HD ARG 15 2HD ARG 15 8.748 -7.592 -7.355 125 2HD ARG 15 1HD ARG 15 10.074 -6.429 -7.311 126 HE ARG 15 HE ARG 15 9.970 -8.963 -5.802 127 1HH1 ARG 15 1HH1 ARG 15 11.774 -6.369 -7.193 128 2HH1 ARG 15 2HH1 ARG 15 13.294 -7.133 -6.891 129 1HH2 ARG 15 1HH2 ARG 15 11.922 -9.942 -5.475 130 2HH2 ARG 15 2HH2 ARG 15 13.380 -9.125 -5.937 131 H VAL 16 H VAL 16 4.524 -5.046 -4.506 132 HA VAL 16 HA VAL 16 5.171 -6.416 -1.967 133 HB VAL 16 HB VAL 16 2.623 -4.933 -2.661 134 1HG1 VAL 16 1HG1 VAL 16 2.295 -6.666 -0.983 135 2HG1 VAL 16 2HG1 VAL 16 2.170 -5.068 -0.247 136 3HG1 VAL 16 3HG1 VAL 16 3.634 -6.027 -0.032 137 1HG2 VAL 16 1HG2 VAL 16 3.438 -3.148 -1.186 138 2HG2 VAL 16 2HG2 VAL 16 4.506 -3.380 -2.571 139 3HG2 VAL 16 3HG2 VAL 16 4.967 -4.009 -0.990 140 H ALA 17 H ALA 17 4.649 -8.502 -1.810 141 HA ALA 17 HA ALA 17 3.032 -9.817 -3.795 142 1HB ALA 17 1HB ALA 17 3.556 -11.868 -2.612 143 2HB ALA 17 2HB ALA 17 4.189 -10.949 -1.244 144 3HB ALA 17 3HB ALA 17 5.016 -10.896 -2.799 145 H CYS 18 H CYS 18 1.003 -8.718 -3.478 146 HA CYS 18 HA CYS 18 -0.389 -9.038 -0.948 147 1HB CYS 18 2HB CYS 18 -0.654 -6.964 -2.263 148 2HB CYS 18 1HB CYS 18 -1.375 -7.892 -3.574 149 HG CYS 18 HG CYS 18 -3.184 -6.328 -1.820 150 H ASP 19 H ASP 19 -2.882 -9.656 -1.334 151 HA ASP 19 HA ASP 19 -2.968 -12.167 -2.870 152 1HB ASP 19 2HB ASP 19 -3.790 -11.811 0.019 153 2HB ASP 19 1HB ASP 19 -4.150 -13.238 -0.946 154 H GLY 20 H GLY 20 -5.191 -10.300 -0.737 155 1HA GLY 20 2HA GLY 20 -6.906 -9.268 -2.592 156 2HA GLY 20 1HA GLY 20 -7.422 -10.944 -2.468 157 H GLY 21 H GLY 21 -9.444 -10.494 -1.581 158 1HA GLY 21 2HA GLY 21 -9.559 -8.988 0.943 159 2HA GLY 21 1HA GLY 21 -10.933 -9.470 -0.037 160 H GLU 22 H GLU 22 -12.085 -11.190 0.647 161 HA GLU 22 HA GLU 22 -11.225 -12.840 2.830 162 1HB GLU 22 2HB GLU 22 -13.570 -12.954 0.928 163 2HB GLU 22 1HB GLU 22 -13.295 -14.204 2.135 164 1HG GLU 22 2HG GLU 22 -14.938 -12.493 2.835 165 2HG GLU 22 1HG GLU 22 -13.563 -12.644 3.924 166 H GLY 23 H GLY 23 -11.042 -15.236 2.676 167 1HA GLY 23 2HA GLY 23 -9.118 -16.238 1.017 168 2HA GLY 23 1HA GLY 23 -10.384 -17.228 1.714 169 H ALA 24 H ALA 24 -12.617 -16.477 0.362 170 HA ALA 24 HA ALA 24 -12.204 -17.718 -2.206 171 1HB ALA 24 1HB ALA 24 -14.738 -16.640 -0.971 172 2HB ALA 24 2HB ALA 24 -14.135 -18.290 -0.813 173 3HB ALA 24 3HB ALA 24 -14.634 -17.682 -2.391 174 H LEU 25 H LEU 25 -11.858 -14.578 -1.253 175 HA LEU 25 HA LEU 25 -12.741 -13.488 -3.849 176 1HB LEU 25 2HB LEU 25 -12.438 -12.080 -1.187 177 2HB LEU 25 1HB LEU 25 -12.824 -11.279 -2.700 178 HG LEU 25 HG LEU 25 -14.548 -13.313 -1.266 179 1HD1 LEU 25 1HD1 LEU 25 -14.941 -10.359 -1.745 180 2HD1 LEU 25 2HD1 LEU 25 -14.571 -11.125 -0.201 181 3HD1 LEU 25 3HD1 LEU 25 -16.112 -11.444 -0.997 182 1HD2 LEU 25 1HD2 LEU 25 -15.089 -11.839 -3.849 183 2HD2 LEU 25 2HD2 LEU 25 -16.212 -12.902 -3.003 184 3HD2 LEU 25 3HD2 LEU 25 -14.733 -13.560 -3.701 185 H GLY 26 H GLY 26 -10.384 -14.789 -3.821 186 1HA GLY 26 2HA GLY 26 -8.631 -13.738 -5.307 187 2HA GLY 26 1HA GLY 26 -8.389 -12.606 -3.987 188 H HIS 27 H HIS 27 -6.344 -13.059 -3.410 189 HA HIS 27 HA HIS 27 -4.637 -14.064 -2.323 190 1HB HIS 27 2HB HIS 27 -6.781 -16.054 -1.551 191 2HB HIS 27 1HB HIS 27 -5.130 -16.116 -0.935 192 HD1 HIS 27 HD1 HIS 27 -7.608 -13.249 -1.292 193 HD2 HIS 27 HD2 HIS 27 -5.175 -15.032 1.558 194 HE1 HIS 27 HE1 HIS 27 -7.746 -11.753 0.720 195 HE2 HIS 27 HE2 HIS 27 -6.446 -12.983 2.501 196 HA PRO 28 HA PRO 28 -3.823 -17.296 -5.540 197 1HB PRO 28 2HB PRO 28 -3.728 -16.078 -7.892 198 2HB PRO 28 1HB PRO 28 -5.291 -16.440 -7.150 199 1HG PRO 28 2HG PRO 28 -3.877 -13.834 -7.401 200 2HG PRO 28 1HG PRO 28 -5.619 -14.171 -7.365 201 1HD PRO 28 2HD PRO 28 -3.931 -13.357 -5.183 202 2HD PRO 28 1HD PRO 28 -5.664 -13.735 -5.135 203 H ARG 29 H ARG 29 -2.262 -14.629 -4.340 204 HA ARG 29 HA ARG 29 -0.169 -13.940 -4.143 205 1HB ARG 29 2HB ARG 29 0.720 -16.142 -4.186 206 2HB ARG 29 1HB ARG 29 0.417 -16.317 -5.902 207 1HG ARG 29 2HG ARG 29 2.356 -14.261 -4.912 208 2HG ARG 29 1HG ARG 29 2.827 -15.949 -5.088 209 1HD ARG 29 2HD ARG 29 1.806 -15.739 -7.451 210 2HD ARG 29 1HD ARG 29 1.940 -14.007 -7.184 211 HE ARG 29 HE ARG 29 4.428 -15.222 -6.644 212 1HH1 ARG 29 1HH1 ARG 29 2.344 -14.532 -9.300 213 2HH1 ARG 29 2HH1 ARG 29 3.646 -14.349 -10.422 214 1HH2 ARG 29 1HH2 ARG 29 6.101 -14.984 -8.099 215 2HH2 ARG 29 2HH2 ARG 29 5.746 -14.614 -9.751 216 H VAL 30 H VAL 30 -0.463 -12.032 -4.909 217 HA VAL 30 HA VAL 30 0.191 -11.535 -7.747 218 HB VAL 30 HB VAL 30 -1.397 -9.602 -7.748 219 1HG1 VAL 30 1HG1 VAL 30 -2.653 -12.308 -7.256 220 2HG1 VAL 30 2HG1 VAL 30 -2.015 -11.720 -8.791 221 3HG1 VAL 30 3HG1 VAL 30 -3.423 -10.943 -8.069 222 1HG2 VAL 30 1HG2 VAL 30 -3.184 -9.531 -6.061 223 2HG2 VAL 30 2HG2 VAL 30 -1.601 -9.246 -5.341 224 3HG2 VAL 30 3HG2 VAL 30 -2.383 -10.817 -5.159 225 H TRP 31 H TRP 31 1.692 -10.003 -8.124 226 HA TRP 31 HA TRP 31 2.769 -8.547 -5.791 227 1HB TRP 31 2HB TRP 31 4.086 -9.368 -8.394 228 2HB TRP 31 1HB TRP 31 4.859 -8.366 -7.170 229 HD1 TRP 31 HD TRP 31 3.274 -11.912 -7.401 230 HE1 TRP 31 HE1 TRP 31 4.616 -13.471 -5.854 231 HE3 TRP 31 HE3 TRP 31 6.524 -8.491 -5.423 232 HZ2 TRP 31 HZ2 TRP 31 6.770 -13.275 -4.035 233 HZ3 TRP 31 HZ3 TRP 31 8.197 -9.259 -3.791 234 HH2 TRP 31 HH TRP 31 8.317 -11.605 -3.110 235 H LEU 32 H LEU 32 2.193 -6.467 -5.685 236 HA LEU 32 HA LEU 32 1.754 -4.972 -8.195 237 1HB LEU 32 2HB LEU 32 0.707 -4.464 -5.405 238 2HB LEU 32 1HB LEU 32 0.526 -3.330 -6.729 239 HG LEU 32 HG LEU 32 -0.714 -5.175 -7.977 240 1HD1 LEU 32 1HD1 LEU 32 -1.724 -6.950 -6.635 241 2HD1 LEU 32 2HD1 LEU 32 -0.782 -6.434 -5.234 242 3HD1 LEU 32 3HD1 LEU 32 0.036 -7.080 -6.657 243 1HD2 LEU 32 1HD2 LEU 32 -1.864 -3.277 -6.990 244 2HD2 LEU 32 2HD2 LEU 32 -1.909 -4.088 -5.425 245 3HD2 LEU 32 3HD2 LEU 32 -2.819 -4.745 -6.785 246 H GLN 33 H GLN 33 2.971 -3.237 -8.692 247 HA GLN 33 HA GLN 33 5.296 -2.666 -7.019 248 1HB GLN 33 2HB GLN 33 5.572 -3.090 -9.433 249 2HB GLN 33 1HB GLN 33 4.557 -1.703 -9.797 250 1HG GLN 33 2HG GLN 33 6.796 -1.026 -10.132 251 2HG GLN 33 1HG GLN 33 6.259 -0.266 -8.635 252 1HE2 GLN 33 1HE2 GLN 33 8.398 -0.011 -7.924 253 2HE2 GLN 33 2HE2 GLN 33 9.343 -1.350 -7.372 254 H ILE 34 H ILE 34 5.266 -1.058 -5.578 255 HA ILE 34 HA ILE 34 3.392 1.129 -5.699 256 HB ILE 34 HB ILE 34 5.759 0.708 -3.856 257 1HG1 ILE 34 2HG1 ILE 34 2.804 0.210 -3.374 258 2HG1 ILE 34 1HG1 ILE 34 4.003 -1.044 -3.671 259 1HG2 ILE 34 1HG2 ILE 34 4.626 2.383 -2.415 260 2HG2 ILE 34 2HG2 ILE 34 3.471 2.676 -3.713 261 3HG2 ILE 34 3HG2 ILE 34 5.177 3.053 -3.951 262 1HD1 ILE 34 1HD1 ILE 34 3.492 -0.856 -1.310 263 2HD1 ILE 34 2HD1 ILE 34 3.966 0.843 -1.324 264 3HD1 ILE 34 3HD1 ILE 34 5.170 -0.413 -1.622 265 HA PRO 35 HA PRO 35 6.309 3.612 -8.116 266 1HB PRO 35 2HB PRO 35 4.602 5.517 -8.899 267 2HB PRO 35 1HB PRO 35 4.498 3.876 -9.554 268 1HG PRO 35 2HG PRO 35 2.852 5.163 -7.399 269 2HG PRO 35 1HG PRO 35 2.323 4.131 -8.741 270 1HD PRO 35 2HD PRO 35 2.739 3.239 -6.161 271 2HD PRO 35 1HD PRO 35 2.815 2.201 -7.600 272 H GLU 36 H GLU 36 7.776 4.833 -7.050 273 HA GLU 36 HA GLU 36 7.398 6.370 -4.754 274 1HB GLU 36 2HB GLU 36 9.453 6.678 -6.959 275 2HB GLU 36 1HB GLU 36 9.552 7.480 -5.396 276 1HG GLU 36 2HG GLU 36 9.789 5.394 -4.252 277 2HG GLU 36 1HG GLU 36 9.439 4.485 -5.722 278 H ASP 37 H ASP 37 6.486 7.045 -7.958 279 HA ASP 37 HA ASP 37 6.493 9.843 -8.067 280 1HB ASP 37 2HB ASP 37 4.459 7.999 -9.340 281 2HB ASP 37 1HB ASP 37 4.966 9.587 -9.911 282 H THR 38 H THR 38 4.266 7.626 -6.501 283 HA THR 38 HA THR 38 2.816 9.952 -5.414 284 HB THR 38 HB THR 38 1.408 8.823 -7.142 285 HG1 THR 38 HG1 THR 38 -0.004 9.723 -5.850 286 1HG2 THR 38 1HG2 THR 38 1.323 6.525 -5.185 287 2HG2 THR 38 2HG2 THR 38 2.160 6.501 -6.736 288 3HG2 THR 38 3HG2 THR 38 0.405 6.665 -6.683 289 H GLY 39 H GLY 39 3.688 6.523 -4.932 290 1HA GLY 39 2HA GLY 39 4.924 6.015 -2.922 291 2HA GLY 39 1HA GLY 39 3.947 7.190 -2.067 292 H TRP 40 H TRP 40 1.894 5.325 -3.989 293 HA TRP 40 HA TRP 40 1.509 3.278 -1.927 294 1HB TRP 40 2HB TRP 40 -0.910 3.859 -1.714 295 2HB TRP 40 1HB TRP 40 0.165 5.117 -1.109 296 HD1 TRP 40 HD TRP 40 0.240 7.426 -2.447 297 HE1 TRP 40 HE1 TRP 40 -1.327 8.468 -4.191 298 HE3 TRP 40 HE3 TRP 40 -2.474 3.271 -3.696 299 HZ2 TRP 40 HZ2 TRP 40 -3.434 7.654 -5.873 300 HZ3 TRP 40 HZ3 TRP 40 -4.247 3.490 -5.386 301 HH2 TRP 40 HH TRP 40 -4.717 5.641 -6.454 302 H VAL 41 H VAL 41 -0.086 1.620 -2.498 303 HA VAL 41 HA VAL 41 -1.176 1.643 -5.214 304 HB VAL 41 HB VAL 41 1.022 0.430 -5.349 305 1HG1 VAL 41 1HG1 VAL 41 1.221 -1.805 -4.367 306 2HG1 VAL 41 2HG1 VAL 41 -0.330 -1.591 -3.553 307 3HG1 VAL 41 3HG1 VAL 41 1.042 -0.570 -3.119 308 1HG2 VAL 41 1HG2 VAL 41 -1.442 -1.239 -5.878 309 2HG2 VAL 41 2HG2 VAL 41 0.148 -1.496 -6.596 310 3HG2 VAL 41 3HG2 VAL 41 -0.751 -0.022 -6.953 311 H GLU 42 H GLU 42 -3.123 0.426 -5.400 312 HA GLU 42 HA GLU 42 -4.168 -0.579 -2.817 313 1HB GLU 42 2HB GLU 42 -5.619 0.867 -5.037 314 2HB GLU 42 1HB GLU 42 -6.441 0.052 -3.713 315 1HG GLU 42 2HG GLU 42 -5.225 1.531 -2.125 316 2HG GLU 42 1HG GLU 42 -4.568 2.404 -3.510 317 H CYS 43 H CYS 43 -5.202 -2.494 -2.708 318 HA CYS 43 HA CYS 43 -5.584 -4.050 -5.195 319 1HB CYS 43 2HB CYS 43 -5.369 -5.066 -2.346 320 2HB CYS 43 1HB CYS 43 -5.492 -6.059 -3.796 321 HG CYS 43 HG CYS 43 -2.946 -4.076 -4.218 322 HA PRO 44 HA PRO 44 -9.770 -2.760 -4.336 323 1HB PRO 44 2HB PRO 44 -10.989 -3.806 -6.520 324 2HB PRO 44 1HB PRO 44 -9.932 -2.393 -6.596 325 1HG PRO 44 2HG PRO 44 -9.292 -5.266 -7.185 326 2HG PRO 44 1HG PRO 44 -8.894 -3.822 -8.135 327 1HD PRO 44 2HD PRO 44 -7.087 -4.989 -6.507 328 2HD PRO 44 1HD PRO 44 -7.137 -3.229 -6.735 329 H TYR 45 H TYR 45 -8.799 -5.735 -3.544 330 HA TYR 45 HA TYR 45 -11.469 -6.941 -3.376 331 1HB TYR 45 2HB TYR 45 -8.779 -8.094 -2.595 332 2HB TYR 45 1HB TYR 45 -10.309 -8.964 -2.577 333 HD1 TYR 45 HD1 TYR 45 -11.357 -9.685 -4.665 334 HD2 TYR 45 HD2 TYR 45 -7.653 -7.583 -4.696 335 HE1 TYR 45 HE1 TYR 45 -11.004 -10.349 -7.005 336 HE2 TYR 45 HE2 TYR 45 -7.290 -8.243 -7.035 337 HH TYR 45 HH TYR 45 -9.760 -9.636 -8.952 338 H CYS 46 H CYS 46 -8.813 -6.995 -0.948 339 HA CYS 46 HA CYS 46 -10.679 -6.217 1.144 340 1HB CYS 46 2HB CYS 46 -8.965 -7.868 1.676 341 2HB CYS 46 1HB CYS 46 -7.695 -6.740 1.237 342 HG CYS 46 HG CYS 46 -8.485 -4.932 3.352 343 H ASP 47 H ASP 47 -9.289 -4.442 -1.174 344 HA ASP 47 HA ASP 47 -8.659 -2.285 -1.480 345 1HB ASP 47 2HB ASP 47 -10.349 -1.988 1.005 346 2HB ASP 47 1HB ASP 47 -9.713 -0.610 0.105 347 H CYS 48 H CYS 48 -6.864 -3.995 0.023 348 HA CYS 48 HA CYS 48 -5.536 -2.579 2.066 349 1HB CYS 48 2HB CYS 48 -4.384 -4.602 0.128 350 2HB CYS 48 1HB CYS 48 -3.664 -4.110 1.659 351 HG CYS 48 HG CYS 48 -5.583 -5.247 3.261 352 H LYS 49 H LYS 49 -4.693 -0.615 1.832 353 HA LYS 49 HA LYS 49 -3.505 0.209 -0.722 354 1HB LYS 49 2HB LYS 49 -5.259 1.624 0.364 355 2HB LYS 49 1HB LYS 49 -4.161 1.889 1.712 356 1HG LYS 49 2HG LYS 49 -2.620 3.082 0.294 357 2HG LYS 49 1HG LYS 49 -3.559 2.668 -1.142 358 1HD LYS 49 2HD LYS 49 -5.481 3.926 -0.183 359 2HD LYS 49 1HD LYS 49 -4.443 4.428 1.152 360 1HE LYS 49 2HE LYS 49 -2.987 5.612 -0.370 361 2HE LYS 49 1HE LYS 49 -3.890 5.013 -1.760 362 1HZ LYS 49 1HZ LYS 49 -4.954 6.812 0.348 363 2HZ LYS 49 2HZ LYS 49 -5.819 6.246 -0.990 364 3HZ LYS 49 3HZ LYS 49 -4.497 7.278 -1.208 365 H TYR 50 H TYR 50 -1.408 -0.414 -0.826 366 HA TYR 50 HA TYR 50 0.238 -0.497 1.573 367 1HB TYR 50 2HB TYR 50 0.868 -1.296 -1.282 368 2HB TYR 50 1HB TYR 50 1.911 -1.577 0.110 369 HD1 TYR 50 HD1 TYR 50 1.068 -3.094 1.963 370 HD2 TYR 50 HD2 TYR 50 -0.862 -2.818 -1.823 371 HE1 TYR 50 HE1 TYR 50 -0.063 -5.231 2.390 372 HE2 TYR 50 HE2 TYR 50 -2.001 -4.956 -1.401 373 HH TYR 50 HH TYR 50 -1.721 -6.961 -0.029 374 H VAL 51 H VAL 51 1.312 1.224 2.212 375 HA VAL 51 HA VAL 51 2.175 3.270 0.285 376 HB VAL 51 HB VAL 51 2.205 3.314 3.320 377 1HG1 VAL 51 1HG1 VAL 51 3.946 4.749 2.422 378 2HG1 VAL 51 2HG1 VAL 51 2.632 5.738 3.061 379 3HG1 VAL 51 3HG1 VAL 51 2.796 5.503 1.320 380 1HG2 VAL 51 1HG2 VAL 51 0.318 4.877 3.102 381 2HG2 VAL 51 2HG2 VAL 51 -0.065 3.297 2.416 382 3HG2 VAL 51 3HG2 VAL 51 0.334 4.647 1.352 383 H LEU 52 H LEU 52 4.312 3.753 -0.106 384 HA LEU 52 HA LEU 52 6.267 1.754 0.559 385 1HB LEU 52 2HB LEU 52 6.224 2.843 -1.638 386 2HB LEU 52 1HB LEU 52 6.589 4.384 -0.893 387 HG LEU 52 HG LEU 52 8.791 3.523 -0.187 388 1HD1 LEU 52 1HD1 LEU 52 8.015 1.035 -1.713 389 2HD1 LEU 52 2HD1 LEU 52 8.235 1.164 0.034 390 3HD1 LEU 52 3HD1 LEU 52 9.613 1.385 -1.046 391 1HD2 LEU 52 1HD2 LEU 52 8.219 3.210 -3.139 392 2HD2 LEU 52 2HD2 LEU 52 9.814 3.433 -2.417 393 3HD2 LEU 52 3HD2 LEU 52 8.610 4.712 -2.300 394 H LYS 53 H LYS 53 7.793 1.779 2.073 395 HA LYS 53 HA LYS 53 7.699 3.358 4.334 396 1HB LYS 53 2HB LYS 53 8.758 1.177 4.253 397 2HB LYS 53 1HB LYS 53 10.015 1.791 3.191 398 1HG LYS 53 2HG LYS 53 10.838 3.228 4.982 399 2HG LYS 53 1HG LYS 53 9.563 2.636 6.050 400 1HD LYS 53 2HD LYS 53 10.457 0.379 5.921 401 2HD LYS 53 1HD LYS 53 11.679 0.900 4.760 402 1HE LYS 53 2HE LYS 53 12.653 2.371 6.466 403 2HE LYS 53 1HE LYS 53 11.435 1.830 7.620 404 1HZ LYS 53 1HZ LYS 53 12.311 -0.393 7.491 405 2HZ LYS 53 2HZ LYS 53 13.562 0.675 7.878 406 3HZ LYS 53 3HZ LYS 53 13.428 0.065 6.307 407 H GLY 54 H GLY 54 7.961 5.519 4.431 408 1HA GLY 54 2HA GLY 54 9.305 7.417 4.659 409 2HA GLY 54 1HA GLY 54 10.574 6.610 3.757 410 H SER 55 H SER 55 7.784 6.279 1.993 411 HA SER 55 HA SER 55 8.632 8.119 -0.021 412 1HB SER 55 2HB SER 55 7.476 6.075 -0.653 413 2HB SER 55 1HB SER 55 6.048 6.560 0.258 414 HG SER 55 HG SER 55 7.112 7.761 -2.088 415 H LYS 56 H LYS 56 6.857 9.614 -1.059 416 HA LYS 56 HA LYS 56 6.347 11.702 0.802 417 1HB LYS 56 2HB LYS 56 6.798 12.009 -1.652 418 2HB LYS 56 1HB LYS 56 5.177 11.407 -1.975 419 1HG LYS 56 2HG LYS 56 4.191 13.261 -0.797 420 2HG LYS 56 1HG LYS 56 5.782 13.832 -0.287 421 1HD LYS 56 2HD LYS 56 6.376 14.199 -2.664 422 2HD LYS 56 1HD LYS 56 4.747 13.694 -3.127 423 1HE LYS 56 2HE LYS 56 5.383 16.027 -1.316 424 2HE LYS 56 1HE LYS 56 5.024 16.158 -3.037 425 1HZ LYS 56 1HZ LYS 56 3.127 16.554 -1.451 426 2HZ LYS 56 2HZ LYS 56 3.145 14.896 -1.126 427 3HZ LYS 56 3HZ LYS 56 2.837 15.450 -2.695 428 H ALA 57 H ALA 57 4.442 9.019 -0.347 429 HA ALA 57 HA ALA 57 1.928 9.918 0.703 430 1HB ALA 57 1HB ALA 57 2.050 8.190 -1.034 431 2HB ALA 57 2HB ALA 57 1.192 7.604 0.393 432 3HB ALA 57 3HB ALA 57 2.860 7.106 0.094 433 H ASP 58 H ASP 58 4.777 8.615 2.085 434 HA ASP 58 HA ASP 58 3.442 7.931 4.615 435 1HB ASP 58 2HB ASP 58 5.054 6.310 3.571 436 2HB ASP 58 1HB ASP 58 6.329 7.504 3.776 437 H ALA 59 H ALA 59 3.743 10.688 3.644 438 HA ALA 59 HA ALA 59 5.794 11.868 5.370 439 1HB ALA 59 1HB ALA 59 5.257 13.967 4.243 440 2HB ALA 59 2HB ALA 59 3.926 13.180 3.393 441 3HB ALA 59 3HB ALA 59 5.590 12.689 3.072 442 H LEU 60 H LEU 60 2.980 10.671 6.121 443 HA LEU 60 HA LEU 60 1.734 12.910 7.478 444 1HB LEU 60 2HB LEU 60 1.114 9.948 7.465 445 2HB LEU 60 1HB LEU 60 0.194 11.126 8.377 446 HG LEU 60 HG LEU 60 -0.303 12.294 6.185 447 1HD1 LEU 60 1HD1 LEU 60 0.783 9.737 5.008 448 2HD1 LEU 60 2HD1 LEU 60 1.483 11.347 4.837 449 3HD1 LEU 60 3HD1 LEU 60 -0.094 10.995 4.131 450 1HD2 LEU 60 1HD2 LEU 60 -2.076 10.715 5.565 451 2HD2 LEU 60 2HD2 LEU 60 -1.958 10.912 7.311 452 3HD2 LEU 60 3HD2 LEU 60 -1.308 9.466 6.542 453 H GLU 61 H GLU 61 0.958 11.529 9.895 454 HA GLU 61 HA GLU 61 1.632 11.218 12.046 455 1HB GLU 61 2HB GLU 61 4.300 10.549 10.779 456 2HB GLU 61 1HB GLU 61 3.949 10.372 12.492 457 1HG GLU 61 2HG GLU 61 2.355 8.969 10.363 458 2HG GLU 61 1HG GLU 61 3.819 8.281 11.060 459 H HIS 62 H HIS 62 4.662 12.523 10.690 460 HA HIS 62 HA HIS 62 4.223 15.176 11.633 461 1HB HIS 62 2HB HIS 62 6.108 15.160 13.326 462 2HB HIS 62 1HB HIS 62 4.647 14.317 13.820 463 HD1 HIS 62 HD1 HIS 62 4.807 11.806 14.253 464 HD2 HIS 62 HD2 HIS 62 8.344 13.467 12.822 465 HE1 HIS 62 HE1 HIS 62 6.557 10.039 14.572 466 HE2 HIS 62 HE2 HIS 62 8.711 11.133 13.887 467 H HIS 63 H HIS 63 5.735 16.629 10.846 468 HA HIS 63 HA HIS 63 7.231 15.658 8.581 469 1HB HIS 63 2HB HIS 63 6.782 18.438 9.677 470 2HB HIS 63 1HB HIS 63 7.717 18.107 8.222 471 HD1 HIS 63 HD1 HIS 63 5.848 19.662 7.083 472 HD2 HIS 63 HD2 HIS 63 4.556 15.940 8.409 473 HE1 HIS 63 HE1 HIS 63 3.646 19.270 5.946 474 HE2 HIS 63 HE2 HIS 63 2.833 17.061 6.833 475 H HIS 64 H HIS 64 9.395 16.975 8.185 476 HA HIS 64 HA HIS 64 11.128 17.094 10.502 477 1HB HIS 64 2HB HIS 64 12.784 15.487 9.442 478 2HB HIS 64 1HB HIS 64 11.337 14.759 10.124 479 HD1 HIS 64 HD1 HIS 64 13.321 14.881 7.085 480 HD2 HIS 64 HD2 HIS 64 9.374 14.025 8.070 481 HE1 HIS 64 HE1 HIS 64 12.373 13.689 5.092 482 HE2 HIS 64 HE2 HIS 64 9.965 13.258 5.672 483 H HIS 65 H HIS 65 11.255 16.936 6.912 484 HA HIS 65 HA HIS 65 11.850 18.468 5.354 485 1HB HIS 65 2HB HIS 65 10.215 19.821 6.543 486 2HB HIS 65 1HB HIS 65 11.451 20.385 7.659 487 HD1 HIS 65 HD1 HIS 65 10.704 20.535 3.935 488 HD2 HIS 65 HD2 HIS 65 12.556 22.763 6.915 489 HE1 HIS 65 HE1 HIS 65 11.373 22.689 2.841 490 HE2 HIS 65 HE2 HIS 65 12.585 23.979 4.627 491 H HIS 66 H HIS 66 14.028 17.644 7.651 492 HA HIS 66 HA HIS 66 16.130 18.247 8.316 493 1HB HIS 66 2HB HIS 66 17.758 18.487 6.466 494 2HB HIS 66 1HB HIS 66 16.646 17.157 6.209 495 HD1 HIS 66 HD1 HIS 66 17.385 20.649 4.940 496 HD2 HIS 66 HD2 HIS 66 15.247 17.253 3.845 497 HE1 HIS 66 HE1 HIS 66 16.627 21.060 2.589 498 HE2 HIS 66 HE2 HIS 66 15.238 19.052 1.989 499 H HIS 67 H HIS 67 18.024 20.144 7.404 500 HA HIS 67 HA HIS 67 16.727 22.622 8.242 501 1HB HIS 67 2HB HIS 67 18.972 23.587 8.402 502 2HB HIS 67 1HB HIS 67 18.866 22.084 9.296 503 HD1 HIS 67 HD1 HIS 67 20.440 20.200 8.613 504 HD2 HIS 67 HD2 HIS 67 20.624 23.484 6.073 505 HE1 HIS 67 HE1 HIS 67 22.479 19.845 7.192 506 HE2 HIS 67 HE2 HIS 67 22.482 21.765 5.569 Start of MODEL 2 1 1H MET 1 1H MET 1 -25.182 0.530 7.025 2 2H MET 1 2H MET 1 -23.616 0.705 6.415 3 3H MET 1 3H MET 1 -23.917 0.953 8.059 4 HA MET 1 HA MET 1 -24.475 -1.346 8.377 5 1HB MET 1 2HB MET 1 -23.796 -1.642 5.437 6 2HB MET 1 1HB MET 1 -24.185 -2.958 6.536 7 1HG MET 1 2HG MET 1 -26.435 -2.115 6.806 8 2HG MET 1 1HG MET 1 -26.057 -0.712 5.807 9 1HE MET 1 1HE MET 1 -28.479 -2.718 3.502 10 2HE MET 1 2HE MET 1 -28.142 -1.169 4.274 11 3HE MET 1 3HE MET 1 -28.572 -2.569 5.255 12 H THR 2 H THR 2 -21.962 -0.931 5.854 13 HA THR 2 HA THR 2 -19.915 -1.647 7.875 14 HB THR 2 HB THR 2 -18.519 -2.483 6.004 15 HG1 THR 2 HG1 THR 2 -19.651 -2.786 3.944 16 1HG2 THR 2 1HG2 THR 2 -21.274 -3.744 6.079 17 2HG2 THR 2 2HG2 THR 2 -19.960 -4.072 7.210 18 3HG2 THR 2 3HG2 THR 2 -19.792 -4.521 5.515 19 H ILE 3 H ILE 3 -17.916 -0.540 7.830 20 HA ILE 3 HA ILE 3 -17.898 2.033 6.414 21 HB ILE 3 HB ILE 3 -15.960 0.927 8.469 22 1HG1 ILE 3 2HG1 ILE 3 -18.157 3.000 8.734 23 2HG1 ILE 3 1HG1 ILE 3 -18.188 1.376 9.414 24 1HG2 ILE 3 1HG2 ILE 3 -15.050 3.195 8.583 25 2HG2 ILE 3 2HG2 ILE 3 -16.154 3.716 7.313 26 3HG2 ILE 3 3HG2 ILE 3 -14.892 2.538 6.954 27 1HD1 ILE 3 1HD1 ILE 3 -16.310 1.948 10.861 28 2HD1 ILE 3 2HD1 ILE 3 -17.666 3.047 11.098 29 3HD1 ILE 3 3HD1 ILE 3 -16.264 3.568 10.166 30 H GLN 4 H GLN 4 -16.477 -1.107 6.387 31 HA GLN 4 HA GLN 4 -15.094 -2.214 5.000 32 1HB GLN 4 2HB GLN 4 -15.391 0.188 3.178 33 2HB GLN 4 1HB GLN 4 -14.684 -1.358 2.716 34 1HG GLN 4 2HG GLN 4 -16.841 -2.458 3.140 35 2HG GLN 4 1HG GLN 4 -17.542 -0.901 3.575 36 1HE2 GLN 4 1HE2 GLN 4 -15.256 -1.344 0.958 37 2HE2 GLN 4 2HE2 GLN 4 -16.370 -1.011 -0.312 38 H ALA 5 H ALA 5 -13.971 1.051 4.186 39 HA ALA 5 HA ALA 5 -12.042 2.179 4.540 40 1HB ALA 5 1HB ALA 5 -11.704 0.410 6.954 41 2HB ALA 5 2HB ALA 5 -12.674 1.882 6.903 42 3HB ALA 5 3HB ALA 5 -10.929 1.966 6.669 43 HA PRO 6 HA PRO 6 -9.235 -0.670 2.320 44 1HB PRO 6 2HB PRO 6 -8.023 1.965 1.634 45 2HB PRO 6 1HB PRO 6 -8.480 0.624 0.574 46 1HG PRO 6 2HG PRO 6 -9.934 2.861 0.657 47 2HG PRO 6 1HG PRO 6 -10.709 1.272 0.498 48 1HD PRO 6 2HD PRO 6 -10.452 3.022 2.925 49 2HD PRO 6 1HD PRO 6 -11.835 2.052 2.376 50 H GLU 7 H GLU 7 -8.429 -1.372 4.383 51 HA GLU 7 HA GLU 7 -6.821 -0.168 6.191 52 1HB GLU 7 2HB GLU 7 -7.181 -2.908 5.254 53 2HB GLU 7 1HB GLU 7 -5.557 -2.641 5.862 54 1HG GLU 7 2HG GLU 7 -8.026 -1.916 7.418 55 2HG GLU 7 1HG GLU 7 -7.241 -3.488 7.521 56 H THR 8 H THR 8 -4.943 0.829 6.242 57 HA THR 8 HA THR 8 -3.257 0.872 3.851 58 HB THR 8 HB THR 8 -3.143 2.536 6.385 59 HG1 THR 8 HG1 THR 8 -4.389 2.831 3.884 60 1HG2 THR 8 1HG2 THR 8 -0.922 2.373 5.369 61 2HG2 THR 8 2HG2 THR 8 -1.590 3.988 5.140 62 3HG2 THR 8 3HG2 THR 8 -1.592 2.835 3.805 63 H LYS 9 H LYS 9 -1.172 0.084 3.748 64 HA LYS 9 HA LYS 9 -0.152 -1.299 6.152 65 1HB LYS 9 2HB LYS 9 -1.271 -2.805 4.426 66 2HB LYS 9 1HB LYS 9 0.052 -2.399 3.342 67 1HG LYS 9 2HG LYS 9 1.648 -3.343 4.946 68 2HG LYS 9 1HG LYS 9 0.312 -3.747 6.026 69 1HD LYS 9 2HD LYS 9 -0.650 -5.119 4.131 70 2HD LYS 9 1HD LYS 9 0.875 -4.866 3.278 71 1HE LYS 9 2HE LYS 9 0.865 -7.019 4.435 72 2HE LYS 9 1HE LYS 9 2.083 -5.943 5.122 73 1HZ LYS 9 1HZ LYS 9 0.650 -5.479 6.960 74 2HZ LYS 9 2HZ LYS 9 0.757 -7.156 6.796 75 3HZ LYS 9 3HZ LYS 9 -0.627 -6.343 6.270 76 H ILE 10 H ILE 10 1.778 -0.486 6.701 77 HA ILE 10 HA ILE 10 3.340 1.038 4.776 78 HB ILE 10 HB ILE 10 3.903 0.517 7.707 79 1HG1 ILE 10 2HG1 ILE 10 1.766 1.697 7.406 80 2HG1 ILE 10 1HG1 ILE 10 2.975 2.775 8.090 81 1HG2 ILE 10 1HG2 ILE 10 5.070 2.557 5.802 82 2HG2 ILE 10 2HG2 ILE 10 5.909 1.164 6.484 83 3HG2 ILE 10 3HG2 ILE 10 5.388 2.481 7.535 84 1HD1 ILE 10 1HD1 ILE 10 1.657 3.920 6.424 85 2HD1 ILE 10 2HD1 ILE 10 2.072 2.702 5.219 86 3HD1 ILE 10 3HD1 ILE 10 3.323 3.762 5.871 87 H VAL 11 H VAL 11 4.739 0.004 3.489 88 HA VAL 11 HA VAL 11 6.153 -2.387 4.511 89 HB VAL 11 HB VAL 11 6.397 -3.099 2.163 90 1HG1 VAL 11 1HG1 VAL 11 4.044 -3.704 1.764 91 2HG1 VAL 11 2HG1 VAL 11 3.540 -2.523 2.973 92 3HG1 VAL 11 3HG1 VAL 11 4.502 -3.922 3.453 93 1HG2 VAL 11 1HG2 VAL 11 6.375 -0.908 1.087 94 2HG2 VAL 11 2HG2 VAL 11 4.685 -0.682 1.534 95 3HG2 VAL 11 3HG2 VAL 11 5.130 -1.945 0.387 96 H ASP 12 H ASP 12 8.335 -2.778 3.543 97 HA ASP 12 HA ASP 12 9.835 -0.248 3.328 98 1HB ASP 12 2HB ASP 12 10.925 -3.002 3.955 99 2HB ASP 12 1HB ASP 12 11.761 -1.461 4.128 100 H LYS 13 H LYS 13 8.656 -2.673 1.384 101 HA LYS 13 HA LYS 13 10.782 -2.315 -0.633 102 1HB LYS 13 2HB LYS 13 9.125 -4.738 0.046 103 2HB LYS 13 1HB LYS 13 9.883 -4.572 -1.533 104 1HG LYS 13 2HG LYS 13 11.378 -4.483 1.085 105 2HG LYS 13 1HG LYS 13 11.195 -5.923 0.084 106 1HD LYS 13 2HD LYS 13 12.327 -4.780 -1.772 107 2HD LYS 13 1HD LYS 13 12.509 -3.336 -0.777 108 1HE LYS 13 2HE LYS 13 13.954 -4.525 0.756 109 2HE LYS 13 1HE LYS 13 13.679 -6.037 -0.107 110 1HZ LYS 13 1HZ LYS 13 14.814 -5.170 -2.012 111 2HZ LYS 13 2HZ LYS 13 15.806 -4.960 -0.659 112 3HZ LYS 13 3HZ LYS 13 14.963 -3.643 -1.299 113 H SER 14 H SER 14 10.197 -1.914 -2.746 114 HA SER 14 HA SER 14 7.676 -0.636 -3.176 115 1HB SER 14 2HB SER 14 9.806 -1.379 -5.203 116 2HB SER 14 1HB SER 14 8.484 -0.242 -5.457 117 HG SER 14 HG SER 14 9.656 1.234 -4.554 118 H ARG 15 H ARG 15 8.832 -3.857 -3.645 119 HA ARG 15 HA ARG 15 6.489 -4.549 -5.289 120 1HB ARG 15 2HB ARG 15 8.894 -6.256 -4.593 121 2HB ARG 15 1HB ARG 15 7.615 -6.665 -5.733 122 1HG ARG 15 2HG ARG 15 8.271 -4.828 -7.175 123 2HG ARG 15 1HG ARG 15 9.499 -4.335 -6.013 124 1HD ARG 15 2HD ARG 15 10.572 -6.585 -6.327 125 2HD ARG 15 1HD ARG 15 9.421 -6.885 -7.627 126 HE ARG 15 HE ARG 15 11.591 -4.917 -7.644 127 1HH1 ARG 15 1HH1 ARG 15 9.133 -6.636 -9.327 128 2HH1 ARG 15 2HH1 ARG 15 9.633 -6.049 -10.872 129 1HH2 ARG 15 1HH2 ARG 15 12.252 -4.215 -9.634 130 2HH2 ARG 15 2HH2 ARG 15 11.381 -4.708 -11.043 131 H VAL 16 H VAL 16 4.756 -5.122 -4.196 132 HA VAL 16 HA VAL 16 5.056 -6.528 -1.605 133 HB VAL 16 HB VAL 16 2.819 -4.632 -2.352 134 1HG1 VAL 16 1HG1 VAL 16 3.536 -5.888 0.304 135 2HG1 VAL 16 2HG1 VAL 16 2.188 -6.367 -0.726 136 3HG1 VAL 16 3HG1 VAL 16 2.207 -4.765 0.008 137 1HG2 VAL 16 1HG2 VAL 16 4.931 -3.416 -2.138 138 2HG2 VAL 16 2HG2 VAL 16 5.202 -4.149 -0.557 139 3HG2 VAL 16 3HG2 VAL 16 3.849 -3.042 -0.796 140 H ALA 17 H ALA 17 4.034 -8.439 -1.391 141 HA ALA 17 HA ALA 17 2.536 -9.560 -3.559 142 1HB ALA 17 1HB ALA 17 2.378 -11.553 -2.201 143 2HB ALA 17 2HB ALA 17 2.909 -10.662 -0.773 144 3HB ALA 17 3HB ALA 17 4.017 -10.912 -2.122 145 H CYS 18 H CYS 18 0.369 -9.882 -3.760 146 HA CYS 18 HA CYS 18 -1.395 -9.018 -1.556 147 1HB CYS 18 2HB CYS 18 -1.373 -7.307 -3.316 148 2HB CYS 18 1HB CYS 18 -1.807 -8.519 -4.516 149 HG CYS 18 HG CYS 18 -4.271 -9.054 -2.952 150 H ASP 19 H ASP 19 -1.202 -11.399 -1.142 151 HA ASP 19 HA ASP 19 -2.302 -13.279 -2.962 152 1HB ASP 19 2HB ASP 19 -1.899 -13.522 0.032 153 2HB ASP 19 1HB ASP 19 -2.194 -14.858 -1.082 154 H GLY 20 H GLY 20 -3.665 -12.636 0.293 155 1HA GLY 20 2HA GLY 20 -6.076 -11.562 -0.338 156 2HA GLY 20 1HA GLY 20 -6.310 -13.265 -0.692 157 H GLY 21 H GLY 21 -8.022 -12.593 1.000 158 1HA GLY 21 2HA GLY 21 -6.968 -13.086 3.723 159 2HA GLY 21 1HA GLY 21 -8.483 -12.269 3.366 160 H GLU 22 H GLU 22 -10.327 -13.457 3.262 161 HA GLU 22 HA GLU 22 -10.351 -16.181 4.040 162 1HB GLU 22 2HB GLU 22 -12.567 -14.574 2.742 163 2HB GLU 22 1HB GLU 22 -12.765 -16.094 3.605 164 1HG GLU 22 2HG GLU 22 -11.976 -13.418 4.729 165 2HG GLU 22 1HG GLU 22 -13.433 -14.352 5.067 166 H GLY 23 H GLY 23 -11.532 -17.898 2.751 167 1HA GLY 23 2HA GLY 23 -10.115 -18.791 0.606 168 2HA GLY 23 1HA GLY 23 -11.791 -19.229 0.883 169 H ALA 24 H ALA 24 -13.250 -17.105 0.242 170 HA ALA 24 HA ALA 24 -13.225 -17.024 -2.566 171 1HB ALA 24 1HB ALA 24 -14.605 -15.131 -0.662 172 2HB ALA 24 2HB ALA 24 -15.243 -16.674 -1.228 173 3HB ALA 24 3HB ALA 24 -14.988 -15.354 -2.369 174 H LEU 25 H LEU 25 -11.709 -14.937 -0.207 175 HA LEU 25 HA LEU 25 -11.013 -12.906 -2.188 176 1HB LEU 25 2HB LEU 25 -10.300 -13.113 0.746 177 2HB LEU 25 1HB LEU 25 -9.965 -11.736 -0.289 178 HG LEU 25 HG LEU 25 -12.710 -12.730 0.504 179 1HD1 LEU 25 1HD1 LEU 25 -11.200 -10.236 1.303 180 2HD1 LEU 25 2HD1 LEU 25 -11.522 -11.636 2.331 181 3HD1 LEU 25 3HD1 LEU 25 -12.859 -10.639 1.757 182 1HD2 LEU 25 1HD2 LEU 25 -11.928 -10.337 -1.171 183 2HD2 LEU 25 2HD2 LEU 25 -13.560 -10.737 -0.634 184 3HD2 LEU 25 3HD2 LEU 25 -12.717 -11.802 -1.759 185 H GLY 26 H GLY 26 -9.841 -15.875 -1.494 186 1HA GLY 26 2HA GLY 26 -7.024 -15.343 -1.320 187 2HA GLY 26 1HA GLY 26 -7.777 -16.902 -1.596 188 H HIS 27 H HIS 27 -6.031 -14.364 -2.986 189 HA HIS 27 HA HIS 27 -6.628 -15.165 -5.740 190 1HB HIS 27 2HB HIS 27 -4.717 -13.009 -4.800 191 2HB HIS 27 1HB HIS 27 -5.387 -13.212 -6.417 192 HD1 HIS 27 HD1 HIS 27 -5.985 -11.481 -3.255 193 HD2 HIS 27 HD2 HIS 27 -8.289 -12.719 -6.490 194 HE1 HIS 27 HE1 HIS 27 -8.132 -10.183 -3.099 195 HE2 HIS 27 HE2 HIS 27 -9.573 -11.115 -4.927 196 HA PRO 28 HA PRO 28 -3.340 -18.011 -6.288 197 1HB PRO 28 2HB PRO 28 -2.434 -16.410 -8.638 198 2HB PRO 28 1HB PRO 28 -2.810 -18.132 -8.526 199 1HG PRO 28 2HG PRO 28 -4.531 -16.457 -9.669 200 2HG PRO 28 1HG PRO 28 -5.108 -17.772 -8.629 201 1HD PRO 28 2HD PRO 28 -4.874 -14.845 -8.037 202 2HD PRO 28 1HD PRO 28 -6.123 -16.002 -7.528 203 H ARG 29 H ARG 29 -1.772 -15.047 -7.514 204 HA ARG 29 HA ARG 29 -0.120 -14.482 -5.376 205 1HB ARG 29 2HB ARG 29 0.832 -16.736 -5.815 206 2HB ARG 29 1HB ARG 29 1.268 -16.220 -7.432 207 1HG ARG 29 2HG ARG 29 2.295 -14.697 -5.069 208 2HG ARG 29 1HG ARG 29 3.045 -16.211 -5.535 209 1HD ARG 29 2HD ARG 29 3.260 -15.234 -7.863 210 2HD ARG 29 1HD ARG 29 2.793 -13.696 -7.159 211 HE ARG 29 HE ARG 29 4.952 -14.679 -5.694 212 1HH1 ARG 29 1HH1 ARG 29 4.293 -13.623 -8.909 213 2HH1 ARG 29 2HH1 ARG 29 5.880 -12.973 -9.137 214 1HH2 ARG 29 1HH2 ARG 29 6.993 -13.825 -6.009 215 2HH2 ARG 29 2HH2 ARG 29 7.381 -13.081 -7.520 216 H VAL 30 H VAL 30 -0.598 -12.493 -6.039 217 HA VAL 30 HA VAL 30 0.723 -11.496 -8.485 218 HB VAL 30 HB VAL 30 -0.984 -9.697 -8.588 219 1HG1 VAL 30 1HG1 VAL 30 -2.136 -12.493 -8.656 220 2HG1 VAL 30 2HG1 VAL 30 -1.231 -11.720 -9.957 221 3HG1 VAL 30 3HG1 VAL 30 -2.801 -11.078 -9.475 222 1HG2 VAL 30 1HG2 VAL 30 -3.062 -9.905 -7.291 223 2HG2 VAL 30 2HG2 VAL 30 -1.666 -9.667 -6.238 224 3HG2 VAL 30 3HG2 VAL 30 -2.376 -11.272 -6.412 225 H TRP 31 H TRP 31 2.104 -9.812 -8.281 226 HA TRP 31 HA TRP 31 2.348 -8.538 -5.624 227 1HB TRP 31 2HB TRP 31 4.484 -9.276 -7.638 228 2HB TRP 31 1HB TRP 31 4.781 -8.174 -6.293 229 HD1 TRP 31 HD TRP 31 3.048 -11.661 -6.431 230 HE1 TRP 31 HE1 TRP 31 4.083 -13.124 -4.589 231 HE3 TRP 31 HE3 TRP 31 6.487 -8.344 -4.607 232 HZ2 TRP 31 HZ2 TRP 31 6.111 -12.904 -2.630 233 HZ3 TRP 31 HZ3 TRP 31 7.937 -9.050 -2.753 234 HH2 TRP 31 HH TRP 31 7.754 -11.285 -1.783 235 H LEU 32 H LEU 32 2.099 -6.393 -5.519 236 HA LEU 32 HA LEU 32 1.696 -4.909 -8.004 237 1HB LEU 32 2HB LEU 32 1.080 -4.293 -5.120 238 2HB LEU 32 1HB LEU 32 0.932 -3.085 -6.382 239 HG LEU 32 HG LEU 32 -0.743 -4.531 -7.526 240 1HD1 LEU 32 1HD1 LEU 32 -1.772 -6.385 -6.294 241 2HD1 LEU 32 2HD1 LEU 32 -0.530 -6.241 -5.051 242 3HD1 LEU 32 3HD1 LEU 32 -0.085 -6.706 -6.692 243 1HD2 LEU 32 1HD2 LEU 32 -2.581 -4.088 -5.984 244 2HD2 LEU 32 2HD2 LEU 32 -1.467 -2.724 -6.046 245 3HD2 LEU 32 3HD2 LEU 32 -1.434 -3.830 -4.670 246 H GLN 33 H GLN 33 2.679 -2.880 -8.417 247 HA GLN 33 HA GLN 33 5.346 -2.580 -7.179 248 1HB GLN 33 2HB GLN 33 5.346 -3.157 -9.585 249 2HB GLN 33 1HB GLN 33 4.387 -1.726 -9.931 250 1HG GLN 33 2HG GLN 33 6.680 -1.312 -10.502 251 2HG GLN 33 1HG GLN 33 6.245 -0.317 -9.112 252 1HE2 GLN 33 1HE2 GLN 33 7.206 -0.725 -7.140 253 2HE2 GLN 33 2HE2 GLN 33 8.569 -1.772 -6.970 254 H ILE 34 H ILE 34 5.282 -1.000 -5.682 255 HA ILE 34 HA ILE 34 3.453 1.190 -5.744 256 HB ILE 34 HB ILE 34 5.935 0.777 -4.060 257 1HG1 ILE 34 2HG1 ILE 34 3.005 0.354 -3.406 258 2HG1 ILE 34 1HG1 ILE 34 4.169 -0.925 -3.729 259 1HG2 ILE 34 1HG2 ILE 34 5.028 2.514 -2.578 260 2HG2 ILE 34 2HG2 ILE 34 3.717 2.803 -3.723 261 3HG2 ILE 34 3HG2 ILE 34 5.384 3.148 -4.184 262 1HD1 ILE 34 1HD1 ILE 34 4.269 1.015 -1.433 263 2HD1 ILE 34 2HD1 ILE 34 5.432 -0.276 -1.751 264 3HD1 ILE 34 3HD1 ILE 34 3.758 -0.670 -1.356 265 HA PRO 35 HA PRO 35 6.112 3.854 -8.277 266 1HB PRO 35 2HB PRO 35 4.281 5.676 -8.915 267 2HB PRO 35 1HB PRO 35 4.140 4.024 -9.539 268 1HG PRO 35 2HG PRO 35 2.737 5.288 -7.204 269 2HG PRO 35 1HG PRO 35 2.046 4.300 -8.499 270 1HD PRO 35 2HD PRO 35 2.742 3.317 -6.022 271 2HD PRO 35 1HD PRO 35 2.683 2.330 -7.496 272 H GLU 36 H GLU 36 7.555 5.266 -7.406 273 HA GLU 36 HA GLU 36 7.259 6.605 -4.960 274 1HB GLU 36 2HB GLU 36 9.065 7.506 -7.220 275 2HB GLU 36 1HB GLU 36 9.271 7.834 -5.509 276 1HG GLU 36 2HG GLU 36 10.757 6.144 -5.675 277 2HG GLU 36 1HG GLU 36 9.318 5.158 -5.421 278 H ASP 37 H ASP 37 6.158 7.400 -8.094 279 HA ASP 37 HA ASP 37 5.823 10.162 -7.999 280 1HB ASP 37 2HB ASP 37 3.954 8.165 -9.303 281 2HB ASP 37 1HB ASP 37 4.219 9.840 -9.781 282 H THR 38 H THR 38 3.908 7.591 -6.568 283 HA THR 38 HA THR 38 2.029 9.578 -5.427 284 HB THR 38 HB THR 38 0.413 7.784 -5.147 285 HG1 THR 38 HG1 THR 38 0.883 5.675 -5.605 286 1HG2 THR 38 1HG2 THR 38 -0.053 7.208 -7.484 287 2HG2 THR 38 2HG2 THR 38 1.578 7.703 -7.936 288 3HG2 THR 38 3HG2 THR 38 0.430 8.900 -7.336 289 H GLY 39 H GLY 39 3.796 6.578 -4.719 290 1HA GLY 39 2HA GLY 39 5.068 6.234 -2.733 291 2HA GLY 39 1HA GLY 39 4.053 7.408 -1.908 292 H TRP 40 H TRP 40 2.055 5.484 -3.710 293 HA TRP 40 HA TRP 40 1.769 3.291 -1.832 294 1HB TRP 40 2HB TRP 40 -0.523 3.879 -1.156 295 2HB TRP 40 1HB TRP 40 0.618 5.123 -0.649 296 HD1 TRP 40 HD TRP 40 0.534 7.481 -2.004 297 HE1 TRP 40 HE1 TRP 40 -1.379 8.613 -3.301 298 HE3 TRP 40 HE3 TRP 40 -2.542 3.442 -2.616 299 HZ2 TRP 40 HZ2 TRP 40 -3.848 7.897 -4.432 300 HZ3 TRP 40 HZ3 TRP 40 -4.663 3.756 -3.828 301 HH2 TRP 40 HH TRP 40 -5.297 5.936 -4.713 302 H VAL 41 H VAL 41 0.090 1.754 -2.486 303 HA VAL 41 HA VAL 41 -1.275 2.249 -5.018 304 HB VAL 41 HB VAL 41 0.843 1.165 -5.698 305 1HG1 VAL 41 1HG1 VAL 41 1.333 -1.143 -5.101 306 2HG1 VAL 41 2HG1 VAL 41 -0.086 -1.194 -4.056 307 3HG1 VAL 41 3HG1 VAL 41 1.264 -0.131 -3.660 308 1HG2 VAL 41 1HG2 VAL 41 -1.605 -0.569 -6.063 309 2HG2 VAL 41 2HG2 VAL 41 -0.149 -0.641 -7.050 310 3HG2 VAL 41 3HG2 VAL 41 -1.144 0.814 -7.056 311 H GLU 42 H GLU 42 -3.338 1.568 -4.870 312 HA GLU 42 HA GLU 42 -4.064 -0.171 -2.622 313 1HB GLU 42 2HB GLU 42 -6.359 0.540 -3.005 314 2HB GLU 42 1HB GLU 42 -5.305 1.940 -2.887 315 1HG GLU 42 2HG GLU 42 -5.323 2.167 -5.326 316 2HG GLU 42 1HG GLU 42 -6.362 0.747 -5.452 317 H CYS 43 H CYS 43 -5.125 -2.130 -2.842 318 HA CYS 43 HA CYS 43 -4.644 -3.581 -5.252 319 1HB CYS 43 2HB CYS 43 -4.560 -4.775 -3.161 320 2HB CYS 43 1HB CYS 43 -6.220 -4.321 -2.779 321 HG CYS 43 HG CYS 43 -5.640 -7.108 -3.697 322 HA PRO 44 HA PRO 44 -8.500 -2.573 -7.286 323 1HB PRO 44 2HB PRO 44 -8.221 -4.150 -9.456 324 2HB PRO 44 1HB PRO 44 -7.250 -2.689 -9.230 325 1HG PRO 44 2HG PRO 44 -6.510 -5.552 -8.720 326 2HG PRO 44 1HG PRO 44 -5.558 -4.270 -9.491 327 1HD PRO 44 2HD PRO 44 -5.233 -5.023 -6.880 328 2HD PRO 44 1HD PRO 44 -4.884 -3.388 -7.476 329 H TYR 45 H TYR 45 -7.820 -5.430 -5.691 330 HA TYR 45 HA TYR 45 -10.281 -6.778 -6.561 331 1HB TYR 45 2HB TYR 45 -8.020 -7.812 -4.829 332 2HB TYR 45 1HB TYR 45 -9.434 -8.740 -5.314 333 HD1 TYR 45 HD2 TYR 45 -9.824 -9.037 -7.854 334 HD2 TYR 45 HD1 TYR 45 -6.104 -7.801 -6.186 335 HE1 TYR 45 HE2 TYR 45 -8.678 -9.727 -9.914 336 HE2 TYR 45 HE1 TYR 45 -4.951 -8.486 -8.245 337 HH TYR 45 HH TYR 45 -6.578 -9.169 -11.122 338 H CYS 46 H CYS 46 -8.874 -7.035 -3.309 339 HA CYS 46 HA CYS 46 -10.808 -5.367 -2.021 340 1HB CYS 46 2HB CYS 46 -12.268 -7.264 -2.748 341 2HB CYS 46 1HB CYS 46 -11.284 -8.349 -1.779 342 HG CYS 46 HG CYS 46 -11.904 -7.038 0.647 343 H ASP 47 H ASP 47 -7.907 -6.196 -1.968 344 HA ASP 47 HA ASP 47 -7.588 -7.533 0.588 345 1HB ASP 47 2HB ASP 47 -5.457 -6.515 -1.306 346 2HB ASP 47 1HB ASP 47 -5.241 -7.666 0.013 347 H CYS 48 H CYS 48 -5.459 -4.884 -0.472 348 HA CYS 48 HA CYS 48 -6.331 -3.130 1.676 349 1HB CYS 48 2HB CYS 48 -3.595 -4.436 1.769 350 2HB CYS 48 1HB CYS 48 -4.082 -3.073 2.771 351 HG CYS 48 HG CYS 48 -4.650 -6.325 3.164 352 H LYS 49 H LYS 49 -4.641 -1.265 1.922 353 HA LYS 49 HA LYS 49 -3.692 -0.409 -0.745 354 1HB LYS 49 2HB LYS 49 -5.442 1.030 0.219 355 2HB LYS 49 1HB LYS 49 -4.474 1.257 1.670 356 1HG LYS 49 2HG LYS 49 -2.744 2.380 0.303 357 2HG LYS 49 1HG LYS 49 -3.776 2.198 -1.116 358 1HD LYS 49 2HD LYS 49 -4.478 3.741 1.394 359 2HD LYS 49 1HD LYS 49 -3.954 4.449 -0.136 360 1HE LYS 49 2HE LYS 49 -5.943 3.502 -1.239 361 2HE LYS 49 1HE LYS 49 -6.461 2.813 0.298 362 1HZ LYS 49 1HZ LYS 49 -6.583 5.074 1.195 363 2HZ LYS 49 2HZ LYS 49 -7.619 4.862 -0.127 364 3HZ LYS 49 3HZ LYS 49 -6.170 5.702 -0.320 365 H TYR 50 H TYR 50 -1.504 -0.283 -0.998 366 HA TYR 50 HA TYR 50 0.112 -0.764 1.418 367 1HB TYR 50 2HB TYR 50 0.855 -1.318 -1.468 368 2HB TYR 50 1HB TYR 50 1.706 -1.873 -0.027 369 HD1 TYR 50 HD1 TYR 50 0.556 -3.535 1.498 370 HD2 TYR 50 HD2 TYR 50 -0.966 -2.553 -2.355 371 HE1 TYR 50 HE1 TYR 50 -0.821 -5.570 1.527 372 HE2 TYR 50 HE2 TYR 50 -2.349 -4.587 -2.334 373 HH TYR 50 HH TYR 50 -2.438 -6.752 -1.252 374 H VAL 51 H VAL 51 1.218 0.918 2.174 375 HA VAL 51 HA VAL 51 2.135 3.021 0.315 376 HB VAL 51 HB VAL 51 1.824 3.103 3.328 377 1HG1 VAL 51 1HG1 VAL 51 3.672 4.527 2.615 378 2HG1 VAL 51 2HG1 VAL 51 2.301 5.512 3.130 379 3HG1 VAL 51 3HG1 VAL 51 2.639 5.299 1.411 380 1HG2 VAL 51 1HG2 VAL 51 -0.023 4.653 2.886 381 2HG2 VAL 51 2HG2 VAL 51 -0.316 3.087 2.129 382 3HG2 VAL 51 3HG2 VAL 51 0.214 4.452 1.149 383 H LEU 52 H LEU 52 4.272 3.467 0.043 384 HA LEU 52 HA LEU 52 6.196 1.609 1.198 385 1HB LEU 52 2HB LEU 52 6.266 2.100 -1.200 386 2HB LEU 52 1HB LEU 52 6.546 3.796 -0.860 387 HG LEU 52 HG LEU 52 8.725 3.244 0.145 388 1HD1 LEU 52 1HD1 LEU 52 8.092 0.412 -0.683 389 2HD1 LEU 52 2HD1 LEU 52 8.238 1.013 0.969 390 3HD1 LEU 52 3HD1 LEU 52 9.651 0.983 -0.083 391 1HD2 LEU 52 1HD2 LEU 52 9.881 2.596 -1.927 392 2HD2 LEU 52 2HD2 LEU 52 8.641 3.816 -2.220 393 3HD2 LEU 52 3HD2 LEU 52 8.336 2.128 -2.637 394 H LYS 53 H LYS 53 7.358 2.034 2.944 395 HA LYS 53 HA LYS 53 7.294 4.522 4.312 396 1HB LYS 53 2HB LYS 53 7.787 2.004 5.105 397 2HB LYS 53 1HB LYS 53 9.450 2.531 4.903 398 1HG LYS 53 2HG LYS 53 7.399 3.874 6.664 399 2HG LYS 53 1HG LYS 53 8.646 2.756 7.211 400 1HD LYS 53 2HD LYS 53 10.387 4.290 6.536 401 2HD LYS 53 1HD LYS 53 9.200 5.375 5.812 402 1HE LYS 53 2HE LYS 53 9.419 4.687 8.746 403 2HE LYS 53 1HE LYS 53 9.936 6.195 7.995 404 1HZ LYS 53 1HZ LYS 53 7.592 6.531 7.299 405 2HZ LYS 53 2HZ LYS 53 7.808 6.521 8.979 406 3HZ LYS 53 3HZ LYS 53 7.160 5.168 8.208 407 H GLY 54 H GLY 54 8.618 6.261 4.162 408 1HA GLY 54 2HA GLY 54 10.519 7.508 3.643 409 2HA GLY 54 1HA GLY 54 11.247 6.078 2.931 410 H SER 55 H SER 55 8.081 6.630 1.824 411 HA SER 55 HA SER 55 9.111 7.849 -0.663 412 1HB SER 55 2HB SER 55 8.127 5.559 -0.865 413 2HB SER 55 1HB SER 55 6.585 6.209 -0.312 414 HG SER 55 HG SER 55 7.929 6.599 -2.741 415 H LYS 56 H LYS 56 6.857 8.735 -1.867 416 HA LYS 56 HA LYS 56 6.516 11.267 -0.741 417 1HB LYS 56 2HB LYS 56 6.170 10.828 -3.114 418 2HB LYS 56 1HB LYS 56 4.769 9.826 -2.751 419 1HG LYS 56 2HG LYS 56 3.602 11.788 -1.851 420 2HG LYS 56 1HG LYS 56 5.003 12.792 -2.231 421 1HD LYS 56 2HD LYS 56 4.723 12.226 -4.624 422 2HD LYS 56 1HD LYS 56 3.290 11.280 -4.213 423 1HE LYS 56 2HE LYS 56 2.617 13.456 -5.013 424 2HE LYS 56 1HE LYS 56 2.240 13.317 -3.296 425 1HZ LYS 56 1HZ LYS 56 4.340 14.542 -2.854 426 2HZ LYS 56 2HZ LYS 56 3.191 15.449 -3.694 427 3HZ LYS 56 3HZ LYS 56 4.508 14.790 -4.517 428 H ALA 57 H ALA 57 4.260 8.508 -0.659 429 HA ALA 57 HA ALA 57 2.239 9.930 0.779 430 1HB ALA 57 1HB ALA 57 1.699 8.074 -0.727 431 2HB ALA 57 2HB ALA 57 1.082 7.794 0.903 432 3HB ALA 57 3HB ALA 57 2.536 6.959 0.356 433 H ASP 58 H ASP 58 5.138 8.453 1.803 434 HA ASP 58 HA ASP 58 4.266 7.544 4.371 435 1HB ASP 58 2HB ASP 58 6.274 6.604 3.346 436 2HB ASP 58 1HB ASP 58 7.053 8.184 3.377 437 H ALA 59 H ALA 59 3.075 9.349 5.117 438 HA ALA 59 HA ALA 59 4.695 11.098 6.779 439 1HB ALA 59 1HB ALA 59 3.622 13.168 6.043 440 2HB ALA 59 2HB ALA 59 2.710 12.284 4.821 441 3HB ALA 59 3HB ALA 59 4.464 12.399 4.696 442 H LEU 60 H LEU 60 2.594 8.896 6.894 443 HA LEU 60 HA LEU 60 0.676 10.259 8.673 444 1HB LEU 60 2HB LEU 60 -1.016 8.536 7.842 445 2HB LEU 60 1HB LEU 60 -0.617 9.863 6.772 446 HG LEU 60 HG LEU 60 0.959 8.300 5.558 447 1HD1 LEU 60 1HD1 LEU 60 0.585 5.883 5.823 448 2HD1 LEU 60 2HD1 LEU 60 -0.418 6.205 7.238 449 3HD1 LEU 60 3HD1 LEU 60 1.296 6.615 7.259 450 1HD2 LEU 60 1HD2 LEU 60 -0.836 7.155 4.332 451 2HD2 LEU 60 2HD2 LEU 60 -1.225 8.842 4.652 452 3HD2 LEU 60 3HD2 LEU 60 -1.970 7.569 5.615 453 H GLU 61 H GLU 61 3.185 8.446 8.992 454 HA GLU 61 HA GLU 61 2.432 5.950 9.992 455 1HB GLU 61 2HB GLU 61 4.625 5.913 11.123 456 2HB GLU 61 1HB GLU 61 4.741 6.447 9.453 457 1HG GLU 61 2HG GLU 61 4.920 8.771 10.205 458 2HG GLU 61 1HG GLU 61 4.795 8.238 11.882 459 H HIS 62 H HIS 62 1.730 5.201 11.932 460 HA HIS 62 HA HIS 62 0.751 7.203 13.824 461 1HB HIS 62 2HB HIS 62 0.188 4.229 13.660 462 2HB HIS 62 1HB HIS 62 -0.618 5.373 14.729 463 HD1 HIS 62 HD1 HIS 62 -0.802 3.919 11.385 464 HD2 HIS 62 HD2 HIS 62 -2.245 7.328 13.275 465 HE1 HIS 62 HE1 HIS 62 -2.622 4.793 9.892 466 HE2 HIS 62 HE2 HIS 62 -3.427 6.901 11.007 467 H HIS 63 H HIS 63 2.019 7.715 15.490 468 HA HIS 63 HA HIS 63 4.127 5.911 16.340 469 1HB HIS 63 2HB HIS 63 3.385 8.674 17.347 470 2HB HIS 63 1HB HIS 63 4.822 7.775 17.816 471 HD1 HIS 63 HD1 HIS 63 6.841 8.044 16.366 472 HD2 HIS 63 HD2 HIS 63 3.395 9.473 14.546 473 HE1 HIS 63 HE1 HIS 63 7.616 9.218 14.287 474 HE2 HIS 63 HE2 HIS 63 5.530 10.202 13.288 475 H HIS 64 H HIS 64 2.578 4.253 17.099 476 HA HIS 64 HA HIS 64 1.603 3.042 18.758 477 1HB HIS 64 2HB HIS 64 2.445 5.338 20.548 478 2HB HIS 64 1HB HIS 64 1.710 3.850 21.130 479 HD1 HIS 64 HD1 HIS 64 4.824 5.183 21.308 480 HD2 HIS 64 HD2 HIS 64 3.482 1.635 19.610 481 HE1 HIS 64 HE1 HIS 64 6.827 3.675 21.227 482 HE2 HIS 64 HE2 HIS 64 5.929 1.469 20.423 483 H HIS 65 H HIS 65 0.724 6.482 19.004 484 HA HIS 65 HA HIS 65 -1.736 6.352 20.183 485 1HB HIS 65 2HB HIS 65 -0.671 8.459 19.698 486 2HB HIS 65 1HB HIS 65 -0.788 8.177 17.966 487 HD1 HIS 65 HD1 HIS 65 -3.003 8.735 16.824 488 HD2 HIS 65 HD2 HIS 65 -3.110 9.238 20.947 489 HE1 HIS 65 HE1 HIS 65 -5.128 9.970 17.295 490 HE2 HIS 65 HE2 HIS 65 -5.285 10.036 19.799 491 H HIS 66 H HIS 66 -3.609 5.431 19.722 492 HA HIS 66 HA HIS 66 -4.333 4.941 16.894 493 1HB HIS 66 2HB HIS 66 -3.937 2.870 18.249 494 2HB HIS 66 1HB HIS 66 -5.244 3.358 19.319 495 HD1 HIS 66 HD1 HIS 66 -4.569 1.846 15.984 496 HD2 HIS 66 HD2 HIS 66 -7.848 3.062 18.234 497 HE1 HIS 66 HE1 HIS 66 -6.572 0.864 14.841 498 HE2 HIS 66 HE2 HIS 66 -8.544 1.768 16.105 499 H HIS 67 H HIS 67 -5.762 5.520 20.128 500 HA HIS 67 HA HIS 67 -8.094 6.792 18.891 501 1HB HIS 67 2HB HIS 67 -8.568 5.216 20.680 502 2HB HIS 67 1HB HIS 67 -7.507 6.092 21.779 503 HD1 HIS 67 HD1 HIS 67 -10.772 6.570 19.913 504 HD2 HIS 67 HD2 HIS 67 -8.717 8.108 23.178 505 HE1 HIS 67 HE1 HIS 67 -12.367 8.151 21.016 506 HE2 HIS 67 HE2 HIS 67 -11.014 9.248 22.827 Start of MODEL 3 1 1H MET 1 1H MET 1 -6.617 1.225 19.307 2 2H MET 1 2H MET 1 -5.770 2.184 20.410 3 3H MET 1 3H MET 1 -5.275 2.116 18.799 4 HA MET 1 HA MET 1 -7.836 3.226 19.780 5 1HB MET 1 2HB MET 1 -6.032 4.688 20.397 6 2HB MET 1 1HB MET 1 -5.308 4.563 18.798 7 1HG MET 1 2HG MET 1 -6.471 6.705 19.188 8 2HG MET 1 1HG MET 1 -7.115 5.801 17.817 9 1HE MET 1 1HE MET 1 -9.328 7.129 17.686 10 2HE MET 1 2HE MET 1 -8.782 8.198 18.978 11 3HE MET 1 3HE MET 1 -10.384 7.463 19.058 12 H THR 2 H THR 2 -5.692 3.520 16.895 13 HA THR 2 HA THR 2 -8.082 3.056 15.197 14 HB THR 2 HB THR 2 -5.887 4.978 14.393 15 HG1 THR 2 HG1 THR 2 -6.686 6.451 15.679 16 1HG2 THR 2 1HG2 THR 2 -8.790 4.717 13.574 17 2HG2 THR 2 2HG2 THR 2 -7.394 4.210 12.625 18 3HG2 THR 2 3HG2 THR 2 -7.657 5.921 12.963 19 H ILE 3 H ILE 3 -5.539 1.509 16.095 20 HA ILE 3 HA ILE 3 -4.180 -0.104 15.251 21 HB ILE 3 HB ILE 3 -5.560 0.403 12.600 22 1HG1 ILE 3 2HG1 ILE 3 -6.123 -1.676 14.739 23 2HG1 ILE 3 1HG1 ILE 3 -7.130 -0.277 14.388 24 1HG2 ILE 3 1HG2 ILE 3 -3.435 -0.749 12.286 25 2HG2 ILE 3 2HG2 ILE 3 -4.779 -1.849 11.985 26 3HG2 ILE 3 3HG2 ILE 3 -3.883 -1.946 13.502 27 1HD1 ILE 3 1HD1 ILE 3 -6.586 -2.586 12.531 28 2HD1 ILE 3 2HD1 ILE 3 -7.587 -1.182 12.159 29 3HD1 ILE 3 3HD1 ILE 3 -8.072 -2.295 13.438 30 H GLN 4 H GLN 4 -4.250 3.027 13.819 31 HA GLN 4 HA GLN 4 -2.753 4.377 12.826 32 1HB GLN 4 2HB GLN 4 -0.714 2.390 13.872 33 2HB GLN 4 1HB GLN 4 -0.342 3.989 13.237 34 1HG GLN 4 2HG GLN 4 -1.695 4.994 15.041 35 2HG GLN 4 1HG GLN 4 -1.991 3.385 15.689 36 1HE2 GLN 4 1HE2 GLN 4 1.063 4.427 14.327 37 2HE2 GLN 4 2HE2 GLN 4 1.940 4.392 15.811 38 H ALA 5 H ALA 5 -3.804 1.799 11.545 39 HA ALA 5 HA ALA 5 -2.465 2.183 8.998 40 1HB ALA 5 1HB ALA 5 -2.507 -0.524 10.343 41 2HB ALA 5 2HB ALA 5 -1.081 0.460 10.017 42 3HB ALA 5 3HB ALA 5 -2.009 -0.220 8.679 43 HA PRO 6 HA PRO 6 -7.121 1.076 9.130 44 1HB PRO 6 2HB PRO 6 -8.095 3.450 8.180 45 2HB PRO 6 1HB PRO 6 -7.879 3.105 9.900 46 1HG PRO 6 2HG PRO 6 -6.100 4.638 8.037 47 2HG PRO 6 1HG PRO 6 -6.573 5.024 9.704 48 1HD PRO 6 2HD PRO 6 -4.172 3.927 9.107 49 2HD PRO 6 1HD PRO 6 -5.029 3.557 10.618 50 H GLU 7 H GLU 7 -6.568 -0.346 7.444 51 HA GLU 7 HA GLU 7 -6.565 -1.181 5.332 52 1HB GLU 7 2HB GLU 7 -8.758 0.029 5.228 53 2HB GLU 7 1HB GLU 7 -7.923 1.410 4.538 54 1HG GLU 7 2HG GLU 7 -7.387 0.201 2.560 55 2HG GLU 7 1HG GLU 7 -7.923 -1.319 3.275 56 H THR 8 H THR 8 -4.522 0.712 6.378 57 HA THR 8 HA THR 8 -3.141 1.429 3.862 58 HB THR 8 HB THR 8 -3.006 2.916 6.508 59 HG1 THR 8 HG1 THR 8 -4.958 3.226 5.196 60 1HG2 THR 8 1HG2 THR 8 -1.711 3.533 3.849 61 2HG2 THR 8 2HG2 THR 8 -0.876 3.001 5.308 62 3HG2 THR 8 3HG2 THR 8 -1.674 4.573 5.267 63 H LYS 9 H LYS 9 -1.435 0.074 3.619 64 HA LYS 9 HA LYS 9 -0.317 -1.179 6.033 65 1HB LYS 9 2HB LYS 9 -1.271 -2.296 3.659 66 2HB LYS 9 1HB LYS 9 0.475 -2.390 3.492 67 1HG LYS 9 2HG LYS 9 -1.099 -3.460 5.838 68 2HG LYS 9 1HG LYS 9 -0.521 -4.420 4.477 69 1HD LYS 9 2HD LYS 9 1.794 -3.876 5.054 70 2HD LYS 9 1HD LYS 9 1.235 -2.869 6.392 71 1HE LYS 9 2HE LYS 9 0.350 -4.776 7.544 72 2HE LYS 9 1HE LYS 9 0.638 -5.817 6.150 73 1HZ LYS 9 1HZ LYS 9 3.035 -5.396 6.445 74 2HZ LYS 9 2HZ LYS 9 2.335 -6.193 7.759 75 3HZ LYS 9 3HZ LYS 9 2.693 -4.546 7.868 76 H ILE 10 H ILE 10 1.569 -0.421 6.707 77 HA ILE 10 HA ILE 10 3.194 1.257 4.991 78 HB ILE 10 HB ILE 10 3.556 0.466 7.897 79 1HG1 ILE 10 2HG1 ILE 10 3.042 2.930 8.259 80 2HG1 ILE 10 1HG1 ILE 10 2.574 3.009 6.566 81 1HG2 ILE 10 1HG2 ILE 10 5.730 0.888 6.905 82 2HG2 ILE 10 2HG2 ILE 10 5.296 2.212 7.984 83 3HG2 ILE 10 3HG2 ILE 10 5.160 2.418 6.238 84 1HD1 ILE 10 1HD1 ILE 10 0.662 2.801 8.070 85 2HD1 ILE 10 2HD1 ILE 10 1.282 1.252 8.639 86 3HD1 ILE 10 3HD1 ILE 10 0.784 1.439 6.958 87 H VAL 11 H VAL 11 4.342 0.132 3.504 88 HA VAL 11 HA VAL 11 5.833 -2.273 4.342 89 HB VAL 11 HB VAL 11 6.090 -2.757 1.938 90 1HG1 VAL 11 1HG1 VAL 11 4.190 -3.709 3.106 91 2HG1 VAL 11 2HG1 VAL 11 3.713 -3.269 1.466 92 3HG1 VAL 11 3HG1 VAL 11 3.244 -2.247 2.826 93 1HG2 VAL 11 1HG2 VAL 11 6.078 -0.471 1.080 94 2HG2 VAL 11 2HG2 VAL 11 4.380 -0.299 1.530 95 3HG2 VAL 11 3HG2 VAL 11 4.848 -1.448 0.274 96 H ASP 12 H ASP 12 7.997 -2.575 3.167 97 HA ASP 12 HA ASP 12 9.525 -0.085 3.554 98 1HB ASP 12 2HB ASP 12 11.478 -1.606 3.928 99 2HB ASP 12 1HB ASP 12 10.177 -1.794 5.101 100 H LYS 13 H LYS 13 8.707 -2.403 1.117 101 HA LYS 13 HA LYS 13 10.580 -1.072 -0.736 102 1HB LYS 13 2HB LYS 13 9.996 -4.036 -0.603 103 2HB LYS 13 1HB LYS 13 10.860 -3.257 -1.925 104 1HG LYS 13 2HG LYS 13 12.601 -2.532 -0.368 105 2HG LYS 13 1HG LYS 13 11.731 -3.300 0.961 106 1HD LYS 13 2HD LYS 13 11.972 -5.483 -0.186 107 2HD LYS 13 1HD LYS 13 12.915 -4.686 -1.450 108 1HE LYS 13 2HE LYS 13 14.587 -4.024 0.214 109 2HE LYS 13 1HE LYS 13 13.642 -4.809 1.481 110 1HZ LYS 13 1HZ LYS 13 14.948 -6.129 -0.833 111 2HZ LYS 13 2HZ LYS 13 13.934 -6.918 0.267 112 3HZ LYS 13 3HZ LYS 13 15.398 -6.253 0.793 113 H SER 14 H SER 14 9.987 -1.417 -3.063 114 HA SER 14 HA SER 14 7.247 -0.553 -3.365 115 1HB SER 14 2HB SER 14 9.352 -0.903 -5.515 116 2HB SER 14 1HB SER 14 7.861 0.030 -5.639 117 HG SER 14 HG SER 14 9.049 1.632 -4.951 118 H ARG 15 H ARG 15 9.121 -3.390 -4.389 119 HA ARG 15 HA ARG 15 6.860 -4.464 -5.879 120 1HB ARG 15 2HB ARG 15 9.215 -4.728 -6.685 121 2HB ARG 15 1HB ARG 15 9.545 -5.741 -5.286 122 1HG ARG 15 2HG ARG 15 9.158 -7.116 -7.236 123 2HG ARG 15 1HG ARG 15 7.856 -7.351 -6.072 124 1HD ARG 15 2HD ARG 15 6.382 -5.942 -7.344 125 2HD ARG 15 1HD ARG 15 7.691 -5.479 -8.433 126 HE ARG 15 HE ARG 15 7.609 -8.135 -8.773 127 1HH1 ARG 15 1HH1 ARG 15 5.075 -5.805 -8.715 128 2HH1 ARG 15 2HH1 ARG 15 4.126 -6.650 -9.890 129 1HH2 ARG 15 1HH2 ARG 15 6.384 -9.200 -10.288 130 2HH2 ARG 15 2HH2 ARG 15 4.860 -8.537 -10.773 131 H VAL 16 H VAL 16 5.229 -5.304 -4.684 132 HA VAL 16 HA VAL 16 5.910 -6.995 -2.351 133 HB VAL 16 HB VAL 16 3.717 -4.904 -2.413 134 1HG1 VAL 16 1HG1 VAL 16 3.354 -5.490 -0.058 135 2HG1 VAL 16 2HG1 VAL 16 4.569 -6.764 -0.183 136 3HG1 VAL 16 3HG1 VAL 16 3.075 -6.875 -1.113 137 1HG2 VAL 16 1HG2 VAL 16 5.031 -3.766 -0.666 138 2HG2 VAL 16 2HG2 VAL 16 5.907 -3.870 -2.195 139 3HG2 VAL 16 3HG2 VAL 16 6.317 -4.960 -0.867 140 H ALA 17 H ALA 17 4.826 -8.884 -2.226 141 HA ALA 17 HA ALA 17 2.793 -9.612 -4.141 142 1HB ALA 17 1HB ALA 17 4.422 -11.245 -3.245 143 2HB ALA 17 2HB ALA 17 2.751 -11.751 -2.994 144 3HB ALA 17 3HB ALA 17 3.683 -11.083 -1.652 145 H CYS 18 H CYS 18 0.750 -8.956 -3.970 146 HA CYS 18 HA CYS 18 -0.373 -8.415 -1.286 147 1HB CYS 18 2HB CYS 18 -0.990 -6.945 -3.862 148 2HB CYS 18 1HB CYS 18 -1.638 -6.573 -2.267 149 HG CYS 18 HG CYS 18 1.647 -6.278 -3.185 150 H ASP 19 H ASP 19 -2.978 -7.907 -2.009 151 HA ASP 19 HA ASP 19 -4.973 -8.792 -2.579 152 1HB ASP 19 2HB ASP 19 -3.223 -10.025 -4.686 153 2HB ASP 19 1HB ASP 19 -4.934 -10.425 -4.597 154 H GLY 20 H GLY 20 -2.723 -10.554 -1.001 155 1HA GLY 20 2HA GLY 20 -4.475 -12.056 0.434 156 2HA GLY 20 1HA GLY 20 -4.115 -13.086 -0.939 157 H GLY 21 H GLY 21 -3.510 -14.134 1.426 158 1HA GLY 21 2HA GLY 21 -0.816 -14.833 1.185 159 2HA GLY 21 1HA GLY 21 -0.895 -13.568 2.394 160 H GLU 22 H GLU 22 -3.659 -15.629 2.320 161 HA GLU 22 HA GLU 22 -2.755 -16.866 4.823 162 1HB GLU 22 2HB GLU 22 -5.240 -17.355 5.125 163 2HB GLU 22 1HB GLU 22 -4.753 -15.670 5.173 164 1HG GLU 22 2HG GLU 22 -6.701 -15.645 3.921 165 2HG GLU 22 1HG GLU 22 -5.431 -15.590 2.705 166 H GLY 23 H GLY 23 -4.880 -18.984 4.634 167 1HA GLY 23 2HA GLY 23 -3.392 -21.165 4.020 168 2HA GLY 23 1HA GLY 23 -5.135 -21.145 3.874 169 H ALA 24 H ALA 24 -5.577 -19.617 1.653 170 HA ALA 24 HA ALA 24 -4.264 -21.170 -0.490 171 1HB ALA 24 1HB ALA 24 -6.880 -19.659 -0.549 172 2HB ALA 24 2HB ALA 24 -6.700 -21.401 -0.346 173 3HB ALA 24 3HB ALA 24 -6.213 -20.637 -1.859 174 H LEU 25 H LEU 25 -3.326 -18.667 0.896 175 HA LEU 25 HA LEU 25 -2.270 -16.715 0.463 176 1HB LEU 25 2HB LEU 25 -2.233 -17.804 -2.355 177 2HB LEU 25 1HB LEU 25 -1.290 -16.432 -1.804 178 HG LEU 25 HG LEU 25 -1.015 -19.279 -0.823 179 1HD1 LEU 25 1HD1 LEU 25 -0.145 -18.975 -3.081 180 2HD1 LEU 25 2HD1 LEU 25 1.168 -19.215 -1.931 181 3HD1 LEU 25 3HD1 LEU 25 0.815 -17.598 -2.540 182 1HD2 LEU 25 1HD2 LEU 25 0.575 -16.819 -0.087 183 2HD2 LEU 25 2HD2 LEU 25 0.926 -18.467 0.429 184 3HD2 LEU 25 3HD2 LEU 25 -0.556 -17.673 0.963 185 H GLY 26 H GLY 26 -5.239 -16.855 0.192 186 1HA GLY 26 2HA GLY 26 -6.969 -15.427 -0.318 187 2HA GLY 26 1HA GLY 26 -5.754 -14.206 -0.670 188 H HIS 27 H HIS 27 -5.398 -13.644 -2.771 189 HA HIS 27 HA HIS 27 -6.705 -15.223 -4.876 190 1HB HIS 27 2HB HIS 27 -5.064 -12.747 -5.409 191 2HB HIS 27 1HB HIS 27 -6.444 -13.373 -6.304 192 HD1 HIS 27 HD1 HIS 27 -7.742 -13.501 -3.100 193 HD2 HIS 27 HD2 HIS 27 -6.742 -10.325 -5.564 194 HE1 HIS 27 HE1 HIS 27 -8.840 -11.500 -2.082 195 HE2 HIS 27 HE2 HIS 27 -7.986 -9.571 -3.430 196 HA PRO 28 HA PRO 28 -3.756 -18.207 -5.780 197 1HB PRO 28 2HB PRO 28 -3.147 -16.567 -8.225 198 2HB PRO 28 1HB PRO 28 -3.270 -18.325 -8.065 199 1HG PRO 28 2HG PRO 28 -5.348 -16.743 -8.903 200 2HG PRO 28 1HG PRO 28 -5.566 -18.300 -8.091 201 1HD PRO 28 2HD PRO 28 -6.280 -15.682 -7.121 202 2HD PRO 28 1HD PRO 28 -6.494 -17.243 -6.303 203 H ARG 29 H ARG 29 -2.221 -15.192 -6.963 204 HA ARG 29 HA ARG 29 -0.609 -14.647 -4.853 205 1HB ARG 29 2HB ARG 29 0.442 -16.915 -5.398 206 2HB ARG 29 1HB ARG 29 1.098 -16.146 -6.837 207 1HG ARG 29 2HG ARG 29 2.712 -16.157 -5.003 208 2HG ARG 29 1HG ARG 29 2.279 -14.518 -5.465 209 1HD ARG 29 2HD ARG 29 0.859 -14.278 -3.559 210 2HD ARG 29 1HD ARG 29 0.991 -15.992 -3.169 211 HE ARG 29 HE ARG 29 3.554 -15.073 -3.059 212 1HH1 ARG 29 1HH1 ARG 29 0.616 -14.135 -1.513 213 2HH1 ARG 29 2HH1 ARG 29 1.422 -13.587 -0.089 214 1HH2 ARG 29 1HH2 ARG 29 4.554 -14.397 -1.214 215 2HH2 ARG 29 2HH2 ARG 29 3.615 -13.763 0.096 216 H VAL 30 H VAL 30 -1.081 -12.647 -5.516 217 HA VAL 30 HA VAL 30 -0.298 -11.764 -8.204 218 HB VAL 30 HB VAL 30 -2.061 -10.315 -6.211 219 1HG1 VAL 30 1HG1 VAL 30 -1.050 -8.843 -7.878 220 2HG1 VAL 30 2HG1 VAL 30 -2.783 -9.014 -8.165 221 3HG1 VAL 30 3HG1 VAL 30 -1.632 -9.890 -9.174 222 1HG2 VAL 30 1HG2 VAL 30 -3.080 -12.447 -6.824 223 2HG2 VAL 30 2HG2 VAL 30 -2.857 -12.081 -8.534 224 3HG2 VAL 30 3HG2 VAL 30 -3.960 -11.107 -7.562 225 H TRP 31 H TRP 31 1.410 -10.480 -8.506 226 HA TRP 31 HA TRP 31 2.661 -9.198 -6.163 227 1HB TRP 31 2HB TRP 31 3.798 -10.151 -8.792 228 2HB TRP 31 1HB TRP 31 4.692 -9.071 -7.727 229 HD1 TRP 31 HD TRP 31 3.200 -12.651 -7.718 230 HE1 TRP 31 HE1 TRP 31 4.548 -14.070 -6.041 231 HE3 TRP 31 HE3 TRP 31 6.200 -8.994 -5.799 232 HZ2 TRP 31 HZ2 TRP 31 6.613 -13.683 -4.155 233 HZ3 TRP 31 HZ3 TRP 31 7.833 -9.594 -4.060 234 HH2 TRP 31 HH TRP 31 8.036 -11.890 -3.255 235 H LEU 32 H LEU 32 2.302 -7.095 -5.950 236 HA LEU 32 HA LEU 32 1.627 -5.474 -8.302 237 1HB LEU 32 2HB LEU 32 1.213 -5.068 -5.343 238 2HB LEU 32 1HB LEU 32 1.046 -3.741 -6.477 239 HG LEU 32 HG LEU 32 -0.744 -4.986 -7.649 240 1HD1 LEU 32 1HD1 LEU 32 -0.077 -7.256 -7.111 241 2HD1 LEU 32 2HD1 LEU 32 -1.743 -6.952 -6.615 242 3HD1 LEU 32 3HD1 LEU 32 -0.455 -6.980 -5.409 243 1HD2 LEU 32 1HD2 LEU 32 -2.460 -4.716 -5.899 244 2HD2 LEU 32 2HD2 LEU 32 -1.340 -3.356 -5.948 245 3HD2 LEU 32 3HD2 LEU 32 -1.185 -4.578 -4.686 246 H GLN 33 H GLN 33 2.375 -3.108 -8.104 247 HA GLN 33 HA GLN 33 5.148 -2.901 -7.140 248 1HB GLN 33 2HB GLN 33 5.275 -3.513 -9.514 249 2HB GLN 33 1HB GLN 33 4.194 -2.189 -9.930 250 1HG GLN 33 2HG GLN 33 6.423 -1.542 -10.476 251 2HG GLN 33 1HG GLN 33 5.899 -0.595 -9.085 252 1HE2 GLN 33 1HE2 GLN 33 8.011 -0.172 -8.440 253 2HE2 GLN 33 2HE2 GLN 33 9.038 -1.385 -7.766 254 H ILE 34 H ILE 34 5.169 -1.208 -5.790 255 HA ILE 34 HA ILE 34 3.245 0.876 -5.791 256 HB ILE 34 HB ILE 34 5.953 0.765 -4.456 257 1HG1 ILE 34 2HG1 ILE 34 3.184 0.173 -3.371 258 2HG1 ILE 34 1HG1 ILE 34 4.416 -1.028 -3.733 259 1HG2 ILE 34 1HG2 ILE 34 5.212 3.073 -4.646 260 2HG2 ILE 34 2HG2 ILE 34 5.091 2.539 -2.970 261 3HG2 ILE 34 3HG2 ILE 34 3.639 2.648 -3.966 262 1HD1 ILE 34 1HD1 ILE 34 4.585 1.117 -1.630 263 2HD1 ILE 34 2HD1 ILE 34 5.848 -0.055 -1.999 264 3HD1 ILE 34 3HD1 ILE 34 4.300 -0.603 -1.358 265 HA PRO 35 HA PRO 35 5.273 3.377 -8.971 266 1HB PRO 35 2HB PRO 35 3.362 5.277 -9.149 267 2HB PRO 35 1HB PRO 35 3.155 3.671 -9.858 268 1HG PRO 35 2HG PRO 35 2.089 4.756 -7.278 269 2HG PRO 35 1HG PRO 35 1.270 3.756 -8.487 270 1HD PRO 35 2HD PRO 35 2.345 2.766 -6.169 271 2HD PRO 35 1HD PRO 35 2.174 1.805 -7.651 272 H GLU 36 H GLU 36 7.006 4.422 -8.200 273 HA GLU 36 HA GLU 36 7.251 5.721 -5.763 274 1HB GLU 36 2HB GLU 36 9.118 4.890 -7.140 275 2HB GLU 36 1HB GLU 36 8.848 6.191 -8.285 276 1HG GLU 36 2HG GLU 36 9.484 7.838 -6.649 277 2HG GLU 36 1HG GLU 36 9.607 6.597 -5.401 278 H ASP 37 H ASP 37 5.951 6.968 -8.741 279 HA ASP 37 HA ASP 37 6.080 9.720 -8.236 280 1HB ASP 37 2HB ASP 37 5.374 8.863 -10.400 281 2HB ASP 37 1HB ASP 37 3.953 8.113 -9.676 282 H THR 38 H THR 38 3.617 7.334 -7.250 283 HA THR 38 HA THR 38 2.123 9.366 -5.776 284 HB THR 38 HB THR 38 0.439 7.686 -5.390 285 HG1 THR 38 HG1 THR 38 0.793 5.506 -5.828 286 1HG2 THR 38 1HG2 THR 38 0.488 8.645 -7.660 287 2HG2 THR 38 2HG2 THR 38 -0.123 6.990 -7.663 288 3HG2 THR 38 3HG2 THR 38 1.529 7.321 -8.190 289 H GLY 39 H GLY 39 3.801 6.296 -5.064 290 1HA GLY 39 2HA GLY 39 5.143 5.990 -3.087 291 2HA GLY 39 1HA GLY 39 4.159 7.199 -2.274 292 H TRP 40 H TRP 40 2.097 5.245 -3.998 293 HA TRP 40 HA TRP 40 1.842 3.130 -2.013 294 1HB TRP 40 2HB TRP 40 -0.545 3.732 -1.512 295 2HB TRP 40 1HB TRP 40 0.631 4.873 -0.873 296 HD1 TRP 40 HD TRP 40 0.529 7.352 -1.746 297 HE1 TRP 40 HE1 TRP 40 -1.131 8.642 -3.226 298 HE3 TRP 40 HE3 TRP 40 -2.146 3.407 -3.620 299 HZ2 TRP 40 HZ2 TRP 40 -3.278 8.081 -4.956 300 HZ3 TRP 40 HZ3 TRP 40 -3.992 3.877 -5.183 301 HH2 TRP 40 HH TRP 40 -4.545 6.166 -5.835 302 H VAL 41 H VAL 41 0.266 1.495 -2.584 303 HA VAL 41 HA VAL 41 -1.071 1.752 -5.175 304 HB VAL 41 HB VAL 41 1.096 0.656 -5.684 305 1HG1 VAL 41 1HG1 VAL 41 1.592 -1.592 -4.884 306 2HG1 VAL 41 2HG1 VAL 41 0.135 -1.576 -3.888 307 3HG1 VAL 41 3HG1 VAL 41 1.456 -0.466 -3.531 308 1HG2 VAL 41 1HG2 VAL 41 -1.317 -1.142 -5.987 309 2HG2 VAL 41 2HG2 VAL 41 0.173 -1.265 -6.923 310 3HG2 VAL 41 3HG2 VAL 41 -0.843 0.167 -7.073 311 H GLU 42 H GLU 42 -3.127 0.991 -5.039 312 HA GLU 42 HA GLU 42 -3.814 -0.548 -2.630 313 1HB GLU 42 2HB GLU 42 -6.139 0.276 -2.999 314 2HB GLU 42 1HB GLU 42 -4.964 1.540 -2.679 315 1HG GLU 42 2HG GLU 42 -4.871 2.062 -5.072 316 2HG GLU 42 1HG GLU 42 -6.060 0.801 -5.388 317 H CYS 43 H CYS 43 -5.363 -2.222 -2.703 318 HA CYS 43 HA CYS 43 -4.877 -4.081 -4.796 319 1HB CYS 43 2HB CYS 43 -5.192 -4.988 -2.644 320 2HB CYS 43 1HB CYS 43 -6.676 -4.079 -2.379 321 HG CYS 43 HG CYS 43 -6.206 -6.965 -4.090 322 HA PRO 44 HA PRO 44 -8.305 -2.988 -7.466 323 1HB PRO 44 2HB PRO 44 -8.016 -4.949 -9.284 324 2HB PRO 44 1HB PRO 44 -6.839 -3.638 -9.146 325 1HG PRO 44 2HG PRO 44 -6.684 -6.437 -8.068 326 2HG PRO 44 1HG PRO 44 -5.436 -5.491 -8.898 327 1HD PRO 44 2HD PRO 44 -5.574 -5.768 -6.175 328 2HD PRO 44 1HD PRO 44 -4.849 -4.361 -6.981 329 H TYR 45 H TYR 45 -8.137 -5.711 -5.454 330 HA TYR 45 HA TYR 45 -10.824 -6.611 -6.248 331 1HB TYR 45 2HB TYR 45 -8.549 -8.071 -4.935 332 2HB TYR 45 1HB TYR 45 -10.201 -8.669 -4.809 333 HD1 TYR 45 HD1 TYR 45 -7.490 -7.871 -7.225 334 HD2 TYR 45 HD2 TYR 45 -11.244 -9.795 -6.622 335 HE1 TYR 45 HE1 TYR 45 -7.286 -8.959 -9.422 336 HE2 TYR 45 HE2 TYR 45 -11.044 -10.890 -8.812 337 HH TYR 45 HH TYR 45 -9.910 -10.628 -10.906 338 H CYS 46 H CYS 46 -9.361 -7.231 -3.059 339 HA CYS 46 HA CYS 46 -11.526 -5.684 -1.814 340 1HB CYS 46 2HB CYS 46 -12.452 -7.932 -2.361 341 2HB CYS 46 1HB CYS 46 -11.188 -8.664 -1.386 342 HG CYS 46 HG CYS 46 -12.293 -6.806 0.796 343 H ASP 47 H ASP 47 -8.369 -6.109 -1.748 344 HA ASP 47 HA ASP 47 -8.054 -6.862 1.043 345 1HB ASP 47 2HB ASP 47 -5.982 -6.324 -1.086 346 2HB ASP 47 1HB ASP 47 -5.649 -6.947 0.530 347 H CYS 48 H CYS 48 -5.638 -4.643 -0.093 348 HA CYS 48 HA CYS 48 -6.786 -2.388 1.346 349 1HB CYS 48 2HB CYS 48 -4.327 -3.812 2.392 350 2HB CYS 48 1HB CYS 48 -4.899 -2.245 2.961 351 HG CYS 48 HG CYS 48 -7.524 -3.845 3.372 352 H LYS 49 H LYS 49 -4.932 -0.642 1.661 353 HA LYS 49 HA LYS 49 -3.515 -0.394 -0.911 354 1HB LYS 49 2HB LYS 49 -5.131 1.371 -0.497 355 2HB LYS 49 1HB LYS 49 -4.407 1.709 1.070 356 1HG LYS 49 2HG LYS 49 -2.442 2.600 0.068 357 2HG LYS 49 1HG LYS 49 -2.909 2.009 -1.525 358 1HD LYS 49 2HD LYS 49 -3.281 4.420 -1.335 359 2HD LYS 49 1HD LYS 49 -4.802 3.558 -1.558 360 1HE LYS 49 2HE LYS 49 -5.168 3.675 0.901 361 2HE LYS 49 1HE LYS 49 -3.706 4.655 1.031 362 1HZ LYS 49 1HZ LYS 49 -4.724 6.329 -0.350 363 2HZ LYS 49 2HZ LYS 49 -5.740 5.995 0.957 364 3HZ LYS 49 3HZ LYS 49 -6.099 5.373 -0.575 365 H TYR 50 H TYR 50 -1.345 -0.418 -0.959 366 HA TYR 50 HA TYR 50 0.077 -0.638 1.602 367 1HB TYR 50 2HB TYR 50 0.924 -1.477 -1.187 368 2HB TYR 50 1HB TYR 50 1.844 -1.756 0.288 369 HD1 TYR 50 HD1 TYR 50 -1.423 -2.536 -1.332 370 HD2 TYR 50 HD2 TYR 50 1.485 -3.706 1.552 371 HE1 TYR 50 HE1 TYR 50 -2.619 -4.657 -0.996 372 HE2 TYR 50 HE2 TYR 50 0.294 -5.831 1.892 373 HH TYR 50 HH TYR 50 -1.967 -6.753 1.591 374 H VAL 51 H VAL 51 1.019 1.172 2.283 375 HA VAL 51 HA VAL 51 2.014 3.137 0.333 376 HB VAL 51 HB VAL 51 1.618 3.413 3.327 377 1HG1 VAL 51 1HG1 VAL 51 3.443 4.848 2.522 378 2HG1 VAL 51 2HG1 VAL 51 2.037 5.806 2.986 379 3HG1 VAL 51 3HG1 VAL 51 2.376 5.510 1.280 380 1HG2 VAL 51 1HG2 VAL 51 -0.270 4.855 2.725 381 2HG2 VAL 51 2HG2 VAL 51 -0.486 3.225 2.082 382 3HG2 VAL 51 3HG2 VAL 51 0.022 4.537 1.016 383 H LEU 52 H LEU 52 4.122 3.526 0.011 384 HA LEU 52 HA LEU 52 6.111 1.846 1.236 385 1HB LEU 52 2HB LEU 52 6.219 2.427 -1.137 386 2HB LEU 52 1HB LEU 52 6.349 4.129 -0.734 387 HG LEU 52 HG LEU 52 8.546 3.698 0.326 388 1HD1 LEU 52 1HD1 LEU 52 8.228 1.399 1.002 389 2HD1 LEU 52 2HD1 LEU 52 9.656 1.536 -0.024 390 3HD1 LEU 52 3HD1 LEU 52 8.155 0.880 -0.681 391 1HD2 LEU 52 1HD2 LEU 52 8.472 4.414 -1.998 392 2HD2 LEU 52 2HD2 LEU 52 8.317 2.741 -2.536 393 3HD2 LEU 52 3HD2 LEU 52 9.800 3.282 -1.749 394 H LYS 53 H LYS 53 7.078 2.284 3.143 395 HA LYS 53 HA LYS 53 6.944 4.888 4.335 396 1HB LYS 53 2HB LYS 53 6.883 2.867 5.726 397 2HB LYS 53 1HB LYS 53 8.519 2.456 5.223 398 1HG LYS 53 2HG LYS 53 9.454 4.267 6.386 399 2HG LYS 53 1HG LYS 53 7.892 5.062 6.573 400 1HD LYS 53 2HD LYS 53 7.196 3.146 8.043 401 2HD LYS 53 1HD LYS 53 8.867 2.573 7.972 402 1HE LYS 53 2HE LYS 53 8.406 3.925 9.994 403 2HE LYS 53 1HE LYS 53 9.661 4.626 8.974 404 1HZ LYS 53 1HZ LYS 53 8.006 6.156 8.066 405 2HZ LYS 53 2HZ LYS 53 8.115 6.311 9.747 406 3HZ LYS 53 3HZ LYS 53 6.814 5.486 9.062 407 H GLY 54 H GLY 54 8.745 6.229 4.967 408 1HA GLY 54 2HA GLY 54 10.759 7.305 4.568 409 2HA GLY 54 1HA GLY 54 11.291 5.906 3.644 410 H SER 55 H SER 55 8.255 7.115 2.722 411 HA SER 55 HA SER 55 9.431 8.511 0.395 412 1HB SER 55 2HB SER 55 8.341 6.412 -0.250 413 2HB SER 55 1HB SER 55 6.855 6.913 0.556 414 HG SER 55 HG SER 55 7.747 7.513 -1.930 415 H LYS 56 H LYS 56 7.439 9.790 -0.703 416 HA LYS 56 HA LYS 56 7.035 12.081 0.872 417 1HB LYS 56 2HB LYS 56 5.487 11.193 -1.578 418 2HB LYS 56 1HB LYS 56 5.590 12.838 -0.955 419 1HG LYS 56 2HG LYS 56 7.922 12.967 -1.491 420 2HG LYS 56 1HG LYS 56 7.972 11.255 -1.911 421 1HD LYS 56 2HD LYS 56 7.913 12.630 -3.921 422 2HD LYS 56 1HD LYS 56 6.435 11.675 -3.783 423 1HE LYS 56 2HE LYS 56 5.309 13.678 -2.809 424 2HE LYS 56 1HE LYS 56 6.780 14.602 -3.126 425 1HZ LYS 56 1HZ LYS 56 6.537 14.078 -5.482 426 2HZ LYS 56 2HZ LYS 56 5.185 14.909 -4.890 427 3HZ LYS 56 3HZ LYS 56 5.101 13.242 -5.157 428 H ALA 57 H ALA 57 4.999 9.267 0.310 429 HA ALA 57 HA ALA 57 2.691 10.428 1.643 430 1HB ALA 57 1HB ALA 57 2.417 8.964 -0.317 431 2HB ALA 57 2HB ALA 57 1.569 8.344 1.102 432 3HB ALA 57 3HB ALA 57 3.100 7.624 0.603 433 H ASP 58 H ASP 58 5.439 9.424 2.970 434 HA ASP 58 HA ASP 58 4.348 7.644 5.008 435 1HB ASP 58 2HB ASP 58 6.588 7.239 4.027 436 2HB ASP 58 1HB ASP 58 7.144 8.769 4.694 437 H ALA 59 H ALA 59 4.164 10.864 4.610 438 HA ALA 59 HA ALA 59 3.891 11.316 7.482 439 1HB ALA 59 1HB ALA 59 5.075 13.457 7.400 440 2HB ALA 59 2HB ALA 59 5.486 13.170 5.711 441 3HB ALA 59 3HB ALA 59 6.137 12.119 6.967 442 H LEU 60 H LEU 60 1.670 11.285 7.119 443 HA LEU 60 HA LEU 60 0.442 13.141 5.253 444 1HB LEU 60 2HB LEU 60 -0.780 11.228 7.251 445 2HB LEU 60 1HB LEU 60 -1.700 12.197 6.120 446 HG LEU 60 HG LEU 60 -0.447 10.984 4.256 447 1HD1 LEU 60 1HD1 LEU 60 0.513 8.802 4.804 448 2HD1 LEU 60 2HD1 LEU 60 0.287 9.128 6.524 449 3HD1 LEU 60 3HD1 LEU 60 1.404 10.113 5.580 450 1HD2 LEU 60 1HD2 LEU 60 -2.773 10.503 4.806 451 2HD2 LEU 60 2HD2 LEU 60 -2.263 9.378 6.066 452 3HD2 LEU 60 3HD2 LEU 60 -1.920 9.021 4.372 453 H GLU 61 H GLU 61 1.935 14.005 7.818 454 HA GLU 61 HA GLU 61 -0.174 15.348 9.321 455 1HB GLU 61 2HB GLU 61 2.825 15.434 9.715 456 2HB GLU 61 1HB GLU 61 1.624 16.109 10.808 457 1HG GLU 61 2HG GLU 61 0.731 13.788 11.121 458 2HG GLU 61 1HG GLU 61 2.118 13.201 10.201 459 H HIS 62 H HIS 62 -0.427 17.572 9.486 460 HA HIS 62 HA HIS 62 0.840 19.225 7.437 461 1HB HIS 62 2HB HIS 62 -1.572 19.496 7.834 462 2HB HIS 62 1HB HIS 62 -1.263 19.911 9.515 463 HD1 HIS 62 HD1 HIS 62 -0.857 21.273 6.023 464 HD2 HIS 62 HD2 HIS 62 -0.572 22.561 9.964 465 HE1 HIS 62 HE1 HIS 62 -0.591 23.762 5.899 466 HE2 HIS 62 HE2 HIS 62 -0.257 24.495 8.278 467 H HIS 63 H HIS 63 0.724 18.869 10.940 468 HA HIS 63 HA HIS 63 3.367 19.817 11.309 469 1HB HIS 63 2HB HIS 63 2.465 22.037 10.973 470 2HB HIS 63 1HB HIS 63 1.155 21.724 12.109 471 HD1 HIS 63 HD1 HIS 63 1.822 21.600 14.666 472 HD2 HIS 63 HD2 HIS 63 4.844 22.897 12.126 473 HE1 HIS 63 HE1 HIS 63 3.572 22.593 16.154 474 HE2 HIS 63 HE2 HIS 63 5.429 23.276 14.615 475 H HIS 64 H HIS 64 3.719 18.056 12.617 476 HA HIS 64 HA HIS 64 2.799 18.329 15.343 477 1HB HIS 64 2HB HIS 64 0.991 16.980 14.301 478 2HB HIS 64 1HB HIS 64 2.183 15.767 13.850 479 HD1 HIS 64 HD1 HIS 64 0.754 17.373 16.973 480 HD2 HIS 64 HD2 HIS 64 2.620 13.855 15.778 481 HE1 HIS 64 HE1 HIS 64 0.702 15.871 18.977 482 HE2 HIS 64 HE2 HIS 64 1.748 13.720 18.212 483 H HIS 65 H HIS 65 4.060 15.400 13.706 484 HA HIS 65 HA HIS 65 6.605 15.839 15.139 485 1HB HIS 65 2HB HIS 65 5.338 14.091 16.287 486 2HB HIS 65 1HB HIS 65 5.161 13.204 14.776 487 HD1 HIS 65 HD1 HIS 65 7.161 11.832 13.966 488 HD2 HIS 65 HD2 HIS 65 7.919 13.954 17.455 489 HE1 HIS 65 HE1 HIS 65 9.341 10.941 14.828 490 HE2 HIS 65 HE2 HIS 65 9.907 12.454 16.756 491 H HIS 66 H HIS 66 7.156 16.833 12.987 492 HA HIS 66 HA HIS 66 7.833 14.899 10.913 493 1HB HIS 66 2HB HIS 66 8.242 17.890 11.123 494 2HB HIS 66 1HB HIS 66 8.867 16.931 9.788 495 HD1 HIS 66 HD1 HIS 66 6.546 19.225 9.807 496 HD2 HIS 66 HD2 HIS 66 6.077 15.125 9.332 497 HE1 HIS 66 HE1 HIS 66 4.407 18.938 8.533 498 HE2 HIS 66 HE2 HIS 66 4.302 16.477 8.022 499 H HIS 67 H HIS 67 9.263 16.181 13.718 500 HA HIS 67 HA HIS 67 11.953 15.329 12.871 501 1HB HIS 67 2HB HIS 67 11.842 17.633 13.718 502 2HB HIS 67 1HB HIS 67 11.130 17.061 15.224 503 HD1 HIS 67 HD1 HIS 67 12.831 17.130 17.026 504 HD2 HIS 67 HD2 HIS 67 14.502 16.039 13.381 505 HE1 HIS 67 HE1 HIS 67 15.257 16.713 17.496 506 HE2 HIS 67 HE2 HIS 67 16.277 16.220 15.251 Start of MODEL 4 1 1H MET 1 1H MET 1 -22.102 -1.404 5.303 2 2H MET 1 2H MET 1 -21.809 -1.974 3.743 3 3H MET 1 3H MET 1 -22.984 -0.785 3.998 4 HA MET 1 HA MET 1 -21.023 0.199 3.061 5 1HB MET 1 2HB MET 1 -20.626 1.936 4.766 6 2HB MET 1 1HB MET 1 -22.334 1.555 4.596 7 1HG MET 1 2HG MET 1 -22.244 0.190 6.617 8 2HG MET 1 1HG MET 1 -20.523 0.545 6.786 9 1HE MET 1 1HE MET 1 -20.883 1.391 9.271 10 2HE MET 1 2HE MET 1 -22.602 1.018 9.145 11 3HE MET 1 3HE MET 1 -22.081 2.599 9.730 12 H THR 2 H THR 2 -20.341 -1.964 5.711 13 HA THR 2 HA THR 2 -18.427 -2.920 6.494 14 HB THR 2 HB THR 2 -17.059 -2.026 3.943 15 HG1 THR 2 HG1 THR 2 -18.355 -3.282 2.856 16 1HG2 THR 2 1HG2 THR 2 -16.754 -4.508 5.656 17 2HG2 THR 2 2HG2 THR 2 -15.629 -3.152 5.595 18 3HG2 THR 2 3HG2 THR 2 -15.864 -4.167 4.173 19 H ILE 3 H ILE 3 -18.818 0.181 6.577 20 HA ILE 3 HA ILE 3 -17.805 2.023 7.408 21 HB ILE 3 HB ILE 3 -15.696 0.137 8.496 22 1HG1 ILE 3 2HG1 ILE 3 -18.329 0.985 9.742 23 2HG1 ILE 3 1HG1 ILE 3 -17.973 -0.615 9.103 24 1HG2 ILE 3 1HG2 ILE 3 -16.607 2.859 9.453 25 2HG2 ILE 3 2HG2 ILE 3 -15.060 2.484 8.693 26 3HG2 ILE 3 3HG2 ILE 3 -15.445 1.821 10.279 27 1HD1 ILE 3 1HD1 ILE 3 -16.231 -0.888 10.807 28 2HD1 ILE 3 2HD1 ILE 3 -17.824 -0.611 11.505 29 3HD1 ILE 3 3HD1 ILE 3 -16.643 0.697 11.465 30 H GLN 4 H GLN 4 -16.736 0.531 4.832 31 HA GLN 4 HA GLN 4 -15.255 0.871 3.153 32 1HB GLN 4 2HB GLN 4 -14.662 3.486 4.557 33 2HB GLN 4 1HB GLN 4 -14.228 3.088 2.900 34 1HG GLN 4 2HG GLN 4 -16.591 2.938 2.309 35 2HG GLN 4 1HG GLN 4 -17.034 3.309 3.974 36 1HE2 GLN 4 1HE2 GLN 4 -17.726 4.765 1.572 37 2HE2 GLN 4 2HE2 GLN 4 -17.093 6.359 1.766 38 H ALA 5 H ALA 5 -13.515 2.471 5.795 39 HA ALA 5 HA ALA 5 -11.545 2.107 6.831 40 1HB ALA 5 1HB ALA 5 -10.704 -0.160 7.094 41 2HB ALA 5 2HB ALA 5 -11.782 -0.725 5.820 42 3HB ALA 5 3HB ALA 5 -12.452 -0.111 7.330 43 HA PRO 6 HA PRO 6 -9.004 2.685 3.001 44 1HB PRO 6 2HB PRO 6 -7.945 5.068 3.774 45 2HB PRO 6 1HB PRO 6 -9.492 4.942 2.927 46 1HG PRO 6 2HG PRO 6 -8.958 5.299 5.856 47 2HG PRO 6 1HG PRO 6 -10.173 6.094 4.837 48 1HD PRO 6 2HD PRO 6 -10.756 3.997 6.479 49 2HD PRO 6 1HD PRO 6 -11.628 4.308 4.965 50 H GLU 7 H GLU 7 -8.099 0.773 4.287 51 HA GLU 7 HA GLU 7 -6.310 1.191 6.439 52 1HB GLU 7 2HB GLU 7 -7.479 -0.935 6.077 53 2HB GLU 7 1HB GLU 7 -6.566 -1.194 4.596 54 1HG GLU 7 2HG GLU 7 -4.515 -1.409 5.816 55 2HG GLU 7 1HG GLU 7 -5.302 -0.932 7.320 56 H THR 8 H THR 8 -4.384 2.075 6.379 57 HA THR 8 HA THR 8 -2.722 1.939 3.959 58 HB THR 8 HB THR 8 -2.524 3.631 6.463 59 HG1 THR 8 HG1 THR 8 -3.884 4.640 5.115 60 1HG2 THR 8 1HG2 THR 8 -0.249 3.052 5.826 61 2HG2 THR 8 2HG2 THR 8 -0.577 4.732 5.398 62 3HG2 THR 8 3HG2 THR 8 -0.579 3.489 4.147 63 H LYS 9 H LYS 9 -1.036 0.579 3.824 64 HA LYS 9 HA LYS 9 -0.009 -0.652 6.309 65 1HB LYS 9 2HB LYS 9 -1.437 -2.102 4.716 66 2HB LYS 9 1HB LYS 9 -0.058 -2.042 3.629 67 1HG LYS 9 2HG LYS 9 0.037 -4.083 4.879 68 2HG LYS 9 1HG LYS 9 1.343 -3.031 5.431 69 1HD LYS 9 2HD LYS 9 0.036 -2.380 7.382 70 2HD LYS 9 1HD LYS 9 -1.332 -3.339 6.813 71 1HE LYS 9 2HE LYS 9 -0.163 -4.553 8.545 72 2HE LYS 9 1HE LYS 9 0.064 -5.377 7.002 73 1HZ LYS 9 1HZ LYS 9 2.026 -3.573 8.317 74 2HZ LYS 9 2HZ LYS 9 2.248 -4.337 6.827 75 3HZ LYS 9 3HZ LYS 9 2.121 -5.260 8.236 76 H ILE 10 H ILE 10 1.986 0.113 6.667 77 HA ILE 10 HA ILE 10 3.589 1.232 4.552 78 HB ILE 10 HB ILE 10 4.367 0.729 7.434 79 1HG1 ILE 10 2HG1 ILE 10 3.226 3.244 6.172 80 2HG1 ILE 10 1HG1 ILE 10 2.328 2.143 7.213 81 1HG2 ILE 10 1HG2 ILE 10 6.287 1.105 5.972 82 2HG2 ILE 10 2HG2 ILE 10 6.046 2.483 7.046 83 3HG2 ILE 10 3HG2 ILE 10 5.549 2.585 5.356 84 1HD1 ILE 10 1HD1 ILE 10 3.073 4.115 8.423 85 2HD1 ILE 10 2HD1 ILE 10 4.750 3.743 8.022 86 3HD1 ILE 10 3HD1 ILE 10 3.828 2.658 9.063 87 H VAL 11 H VAL 11 4.479 -0.186 3.148 88 HA VAL 11 HA VAL 11 5.686 -2.667 4.136 89 HB VAL 11 HB VAL 11 5.903 -3.309 1.773 90 1HG1 VAL 11 1HG1 VAL 11 3.848 -3.854 2.972 91 2HG1 VAL 11 2HG1 VAL 11 3.508 -3.518 1.274 92 3HG1 VAL 11 3HG1 VAL 11 3.147 -2.305 2.501 93 1HG2 VAL 11 1HG2 VAL 11 4.606 -0.641 1.188 94 2HG2 VAL 11 2HG2 VAL 11 4.927 -1.913 0.007 95 3HG2 VAL 11 3HG2 VAL 11 6.267 -1.091 0.807 96 H ASP 12 H ASP 12 7.835 -3.300 3.412 97 HA ASP 12 HA ASP 12 9.682 -1.128 3.846 98 1HB ASP 12 2HB ASP 12 9.939 -3.244 5.048 99 2HB ASP 12 1HB ASP 12 10.141 -4.101 3.524 100 H LYS 13 H LYS 13 8.852 -3.312 1.209 101 HA LYS 13 HA LYS 13 10.782 -1.898 -0.503 102 1HB LYS 13 2HB LYS 13 9.966 -4.800 -0.543 103 2HB LYS 13 1HB LYS 13 10.807 -4.032 -1.885 104 1HG LYS 13 2HG LYS 13 11.856 -4.196 0.942 105 2HG LYS 13 1HG LYS 13 12.313 -5.275 -0.380 106 1HD LYS 13 2HD LYS 13 13.185 -3.348 -1.644 107 2HD LYS 13 1HD LYS 13 12.739 -2.278 -0.316 108 1HE LYS 13 2HE LYS 13 14.676 -4.580 -0.070 109 2HE LYS 13 1HE LYS 13 15.156 -2.909 -0.365 110 1HZ LYS 13 1HZ LYS 13 15.297 -3.535 1.987 111 2HZ LYS 13 2HZ LYS 13 13.634 -3.835 2.014 112 3HZ LYS 13 3HZ LYS 13 14.205 -2.271 1.735 113 H SER 14 H SER 14 10.233 -2.071 -2.888 114 HA SER 14 HA SER 14 7.781 -0.694 -3.261 115 1HB SER 14 2HB SER 14 9.629 -1.812 -5.384 116 2HB SER 14 1HB SER 14 8.429 -0.536 -5.602 117 HG SER 14 HG SER 14 10.077 0.710 -5.164 118 H ARG 15 H ARG 15 8.724 -4.039 -3.918 119 HA ARG 15 HA ARG 15 6.121 -4.520 -5.189 120 1HB ARG 15 2HB ARG 15 7.025 -6.699 -5.867 121 2HB ARG 15 1HB ARG 15 8.041 -5.371 -6.411 122 1HG ARG 15 2HG ARG 15 9.623 -5.812 -4.627 123 2HG ARG 15 1HG ARG 15 8.590 -7.100 -4.001 124 1HD ARG 15 2HD ARG 15 8.873 -8.359 -6.066 125 2HD ARG 15 1HD ARG 15 9.853 -7.060 -6.746 126 HE ARG 15 HE ARG 15 11.412 -7.565 -4.806 127 1HH1 ARG 15 1HH1 ARG 15 9.421 -9.974 -6.278 128 2HH1 ARG 15 2HH1 ARG 15 10.501 -11.262 -5.871 129 1HH2 ARG 15 1HH2 ARG 15 12.792 -9.233 -4.321 130 2HH2 ARG 15 2HH2 ARG 15 12.372 -10.850 -4.780 131 H VAL 16 H VAL 16 4.564 -5.738 -4.321 132 HA VAL 16 HA VAL 16 5.053 -7.057 -1.721 133 HB VAL 16 HB VAL 16 2.590 -5.439 -2.428 134 1HG1 VAL 16 1HG1 VAL 16 1.989 -5.760 -0.055 135 2HG1 VAL 16 2HG1 VAL 16 3.383 -6.825 0.135 136 3HG1 VAL 16 3HG1 VAL 16 2.064 -7.282 -0.945 137 1HG2 VAL 16 1HG2 VAL 16 3.354 -3.815 -0.774 138 2HG2 VAL 16 2HG2 VAL 16 4.544 -3.994 -2.064 139 3HG2 VAL 16 3HG2 VAL 16 4.815 -4.762 -0.501 140 H ALA 17 H ALA 17 4.523 -9.163 -1.787 141 HA ALA 17 HA ALA 17 2.967 -10.304 -3.918 142 1HB ALA 17 1HB ALA 17 3.310 -12.433 -2.769 143 2HB ALA 17 2HB ALA 17 3.939 -11.587 -1.356 144 3HB ALA 17 3HB ALA 17 4.826 -11.535 -2.880 145 H CYS 18 H CYS 18 0.881 -9.533 -3.883 146 HA CYS 18 HA CYS 18 -0.618 -9.558 -1.372 147 1HB CYS 18 2HB CYS 18 -1.388 -8.505 -4.103 148 2HB CYS 18 1HB CYS 18 -2.346 -8.328 -2.636 149 HG CYS 18 HG CYS 18 0.829 -7.095 -2.819 150 H ASP 19 H ASP 19 -0.250 -12.085 -1.752 151 HA ASP 19 HA ASP 19 -1.880 -13.531 -3.480 152 1HB ASP 19 2HB ASP 19 -1.126 -14.244 -0.632 153 2HB ASP 19 1HB ASP 19 -1.730 -15.372 -1.844 154 H GLY 20 H GLY 20 -2.654 -12.840 -0.050 155 1HA GLY 20 2HA GLY 20 -5.126 -11.719 -0.292 156 2HA GLY 20 1HA GLY 20 -5.452 -13.436 -0.455 157 H GLY 21 H GLY 21 -6.742 -13.207 1.489 158 1HA GLY 21 2HA GLY 21 -5.430 -12.606 3.999 159 2HA GLY 21 1HA GLY 21 -7.078 -13.188 3.788 160 H GLU 22 H GLU 22 -7.495 -15.262 4.316 161 HA GLU 22 HA GLU 22 -5.530 -17.006 5.356 162 1HB GLU 22 2HB GLU 22 -8.267 -17.736 4.286 163 2HB GLU 22 1HB GLU 22 -7.297 -18.687 5.398 164 1HG GLU 22 2HG GLU 22 -8.388 -15.945 6.006 165 2HG GLU 22 1HG GLU 22 -9.164 -17.457 6.473 166 H GLY 23 H GLY 23 -4.814 -19.081 4.495 167 1HA GLY 23 2HA GLY 23 -3.581 -19.096 2.079 168 2HA GLY 23 1HA GLY 23 -4.126 -20.566 2.861 169 H ALA 24 H ALA 24 -6.767 -20.657 2.568 170 HA ALA 24 HA ALA 24 -7.166 -21.300 -0.163 171 1HB ALA 24 1HB ALA 24 -9.222 -20.986 2.024 172 2HB ALA 24 2HB ALA 24 -8.309 -22.452 1.670 173 3HB ALA 24 3HB ALA 24 -9.459 -21.820 0.490 174 H LEU 25 H LEU 25 -7.656 -18.340 1.575 175 HA LEU 25 HA LEU 25 -9.529 -17.244 -0.372 176 1HB LEU 25 2HB LEU 25 -8.170 -15.887 1.968 177 2HB LEU 25 1HB LEU 25 -9.491 -15.233 1.020 178 HG LEU 25 HG LEU 25 -9.621 -17.625 2.867 179 1HD1 LEU 25 1HD1 LEU 25 -9.562 -15.475 4.024 180 2HD1 LEU 25 2HD1 LEU 25 -11.148 -16.229 4.170 181 3HD1 LEU 25 3HD1 LEU 25 -10.907 -14.896 3.040 182 1HD2 LEU 25 1HD2 LEU 25 -11.785 -16.416 1.141 183 2HD2 LEU 25 2HD2 LEU 25 -12.013 -17.684 2.343 184 3HD2 LEU 25 3HD2 LEU 25 -11.033 -17.997 0.911 185 H GLY 26 H GLY 26 -6.311 -17.780 -0.452 186 1HA GLY 26 2HA GLY 26 -5.389 -15.211 -1.405 187 2HA GLY 26 1HA GLY 26 -4.459 -16.694 -1.334 188 H HIS 27 H HIS 27 -4.306 -14.937 -3.459 189 HA HIS 27 HA HIS 27 -5.753 -16.205 -5.681 190 1HB HIS 27 2HB HIS 27 -4.034 -13.699 -5.631 191 2HB HIS 27 1HB HIS 27 -4.978 -14.270 -7.005 192 HD1 HIS 27 HD1 HIS 27 -5.233 -12.297 -3.905 193 HD2 HIS 27 HD2 HIS 27 -7.841 -14.073 -6.606 194 HE1 HIS 27 HE1 HIS 27 -7.470 -11.259 -3.458 195 HE2 HIS 27 HE2 HIS 27 -9.052 -12.411 -5.037 196 HA PRO 28 HA PRO 28 -2.542 -18.643 -7.532 197 1HB PRO 28 2HB PRO 28 -2.124 -16.437 -9.528 198 2HB PRO 28 1HB PRO 28 -2.199 -18.185 -9.791 199 1HG PRO 28 2HG PRO 28 -4.318 -16.645 -10.287 200 2HG PRO 28 1HG PRO 28 -4.508 -18.254 -9.571 201 1HD PRO 28 2HD PRO 28 -4.848 -15.585 -8.322 202 2HD PRO 28 1HD PRO 28 -5.561 -17.145 -7.866 203 H ARG 29 H ARG 29 -1.302 -15.351 -8.178 204 HA ARG 29 HA ARG 29 0.508 -15.097 -6.139 205 1HB ARG 29 2HB ARG 29 1.571 -17.146 -7.159 206 2HB ARG 29 1HB ARG 29 1.936 -16.175 -8.578 207 1HG ARG 29 2HG ARG 29 3.857 -16.312 -7.114 208 2HG ARG 29 1HG ARG 29 3.276 -14.657 -7.201 209 1HD ARG 29 2HD ARG 29 2.346 -14.757 -5.041 210 2HD ARG 29 1HD ARG 29 2.422 -16.518 -4.996 211 HE ARG 29 HE ARG 29 5.026 -15.575 -5.220 212 1HH1 ARG 29 1HH1 ARG 29 2.445 -15.391 -2.939 213 2HH1 ARG 29 2HH1 ARG 29 3.516 -15.344 -1.582 214 1HH2 ARG 29 1HH2 ARG 29 6.378 -15.529 -3.465 215 2HH2 ARG 29 2HH2 ARG 29 5.712 -15.454 -1.870 216 H VAL 30 H VAL 30 -0.152 -13.047 -6.376 217 HA VAL 30 HA VAL 30 0.656 -11.581 -8.803 218 HB VAL 30 HB VAL 30 -1.075 -9.893 -8.218 219 1HG1 VAL 30 1HG1 VAL 30 -1.566 -11.644 -9.841 220 2HG1 VAL 30 2HG1 VAL 30 -3.006 -11.248 -8.903 221 3HG1 VAL 30 3HG1 VAL 30 -2.099 -12.718 -8.545 222 1HG2 VAL 30 1HG2 VAL 30 -2.801 -10.443 -6.567 223 2HG2 VAL 30 2HG2 VAL 30 -1.214 -10.311 -5.807 224 3HG2 VAL 30 3HG2 VAL 30 -1.913 -11.900 -6.117 225 H TRP 31 H TRP 31 2.304 -10.236 -8.614 226 HA TRP 31 HA TRP 31 2.986 -9.094 -5.981 227 1HB TRP 31 2HB TRP 31 4.661 -9.510 -8.470 228 2HB TRP 31 1HB TRP 31 5.220 -8.624 -7.056 229 HD1 TRP 31 HD TRP 31 4.108 -12.210 -8.036 230 HE1 TRP 31 HE1 TRP 31 5.306 -13.865 -6.467 231 HE3 TRP 31 HE3 TRP 31 6.405 -8.862 -4.917 232 HZ2 TRP 31 HZ2 TRP 31 6.985 -13.763 -4.205 233 HZ3 TRP 31 HZ3 TRP 31 7.790 -9.725 -3.076 234 HH2 TRP 31 HH TRP 31 8.074 -12.127 -2.728 235 H LEU 32 H LEU 32 2.229 -7.085 -5.697 236 HA LEU 32 HA LEU 32 1.714 -5.332 -7.964 237 1HB LEU 32 2HB LEU 32 1.176 -5.093 -5.005 238 2HB LEU 32 1HB LEU 32 0.935 -3.746 -6.106 239 HG LEU 32 HG LEU 32 -0.720 -5.096 -7.369 240 1HD1 LEU 32 1HD1 LEU 32 -1.584 -7.172 -6.410 241 2HD1 LEU 32 2HD1 LEU 32 -0.323 -7.129 -5.178 242 3HD1 LEU 32 3HD1 LEU 32 0.108 -7.328 -6.878 243 1HD2 LEU 32 1HD2 LEU 32 -2.497 -4.988 -5.694 244 2HD2 LEU 32 2HD2 LEU 32 -1.451 -3.570 -5.608 245 3HD2 LEU 32 3HD2 LEU 32 -1.288 -4.859 -4.414 246 H GLN 33 H GLN 33 2.685 -3.341 -8.329 247 HA GLN 33 HA GLN 33 5.311 -2.963 -7.010 248 1HB GLN 33 2HB GLN 33 5.372 -3.698 -9.413 249 2HB GLN 33 1HB GLN 33 4.554 -2.204 -9.845 250 1HG GLN 33 2HG GLN 33 6.896 -1.950 -10.274 251 2HG GLN 33 1HG GLN 33 6.465 -0.937 -8.895 252 1HE2 GLN 33 1HE2 GLN 33 8.609 -0.897 -8.191 253 2HE2 GLN 33 2HE2 GLN 33 9.355 -2.262 -7.444 254 H ILE 34 H ILE 34 5.361 -1.210 -5.758 255 HA ILE 34 HA ILE 34 3.393 0.872 -5.917 256 HB ILE 34 HB ILE 34 5.888 0.664 -4.217 257 1HG1 ILE 34 2HG1 ILE 34 2.973 0.101 -3.590 258 2HG1 ILE 34 1HG1 ILE 34 4.247 -1.102 -3.763 259 1HG2 ILE 34 1HG2 ILE 34 4.869 2.427 -2.820 260 2HG2 ILE 34 2HG2 ILE 34 3.575 2.603 -4.007 261 3HG2 ILE 34 3HG2 ILE 34 5.238 2.999 -4.447 262 1HD1 ILE 34 1HD1 ILE 34 3.736 -0.715 -1.437 263 2HD1 ILE 34 2HD1 ILE 34 4.077 1.008 -1.623 264 3HD1 ILE 34 3HD1 ILE 34 5.374 -0.175 -1.803 265 HA PRO 35 HA PRO 35 5.944 3.630 -8.453 266 1HB PRO 35 2HB PRO 35 4.046 5.395 -9.064 267 2HB PRO 35 1HB PRO 35 3.985 3.758 -9.732 268 1HG PRO 35 2HG PRO 35 2.471 4.916 -7.416 269 2HG PRO 35 1HG PRO 35 1.874 3.878 -8.719 270 1HD PRO 35 2HD PRO 35 2.607 2.979 -6.197 271 2HD PRO 35 1HD PRO 35 2.561 1.963 -7.651 272 H GLU 36 H GLU 36 7.266 5.258 -7.691 273 HA GLU 36 HA GLU 36 6.901 6.359 -5.103 274 1HB GLU 36 2HB GLU 36 8.758 7.237 -7.326 275 2HB GLU 36 1HB GLU 36 8.830 7.836 -5.674 276 1HG GLU 36 2HG GLU 36 9.217 5.480 -4.920 277 2HG GLU 36 1HG GLU 36 9.332 5.014 -6.618 278 H ASP 37 H ASP 37 5.905 7.439 -8.259 279 HA ASP 37 HA ASP 37 5.474 10.153 -7.882 280 1HB ASP 37 2HB ASP 37 3.726 8.214 -9.428 281 2HB ASP 37 1HB ASP 37 3.752 9.964 -9.635 282 H THR 38 H THR 38 3.040 7.576 -7.395 283 HA THR 38 HA THR 38 1.293 9.278 -5.861 284 HB THR 38 HB THR 38 -0.029 7.269 -5.448 285 HG1 THR 38 HG1 THR 38 0.745 5.242 -5.867 286 1HG2 THR 38 1HG2 THR 38 -0.250 8.292 -7.671 287 2HG2 THR 38 2HG2 THR 38 -0.480 6.544 -7.747 288 3HG2 THR 38 3HG2 THR 38 1.044 7.259 -8.275 289 H GLY 39 H GLY 39 3.498 6.594 -5.140 290 1HA GLY 39 2HA GLY 39 4.901 6.505 -3.220 291 2HA GLY 39 1HA GLY 39 3.796 7.589 -2.387 292 H TRP 40 H TRP 40 1.986 5.334 -3.980 293 HA TRP 40 HA TRP 40 2.042 3.216 -2.025 294 1HB TRP 40 2HB TRP 40 -0.322 3.636 -1.262 295 2HB TRP 40 1HB TRP 40 0.843 4.829 -0.691 296 HD1 TRP 40 HD TRP 40 0.624 7.321 -1.644 297 HE1 TRP 40 HE1 TRP 40 -1.283 8.556 -2.855 298 HE3 TRP 40 HE3 TRP 40 -2.254 3.302 -2.950 299 HZ2 TRP 40 HZ2 TRP 40 -3.685 7.914 -4.191 300 HZ3 TRP 40 HZ3 TRP 40 -4.341 3.699 -4.195 301 HH2 TRP 40 HH TRP 40 -5.040 5.958 -4.800 302 H VAL 41 H VAL 41 0.262 1.592 -2.463 303 HA VAL 41 HA VAL 41 -0.892 1.839 -5.167 304 HB VAL 41 HB VAL 41 1.124 0.432 -5.359 305 1HG1 VAL 41 1HG1 VAL 41 1.223 -1.774 -4.295 306 2HG1 VAL 41 2HG1 VAL 41 -0.257 -1.412 -3.406 307 3HG1 VAL 41 3HG1 VAL 41 1.207 -0.474 -3.102 308 1HG2 VAL 41 1HG2 VAL 41 -0.760 0.019 -6.856 309 2HG2 VAL 41 2HG2 VAL 41 -1.453 -1.116 -5.698 310 3HG2 VAL 41 3HG2 VAL 41 0.083 -1.484 -6.484 311 H GLU 42 H GLU 42 -2.980 1.280 -5.299 312 HA GLU 42 HA GLU 42 -4.288 0.156 -2.945 313 1HB GLU 42 2HB GLU 42 -6.404 0.733 -4.132 314 2HB GLU 42 1HB GLU 42 -5.351 2.113 -3.857 315 1HG GLU 42 2HG GLU 42 -4.596 1.999 -6.187 316 2HG GLU 42 1HG GLU 42 -5.659 0.619 -6.462 317 H CYS 43 H CYS 43 -4.416 -1.973 -2.796 318 HA CYS 43 HA CYS 43 -4.028 -3.745 -4.989 319 1HB CYS 43 2HB CYS 43 -3.287 -4.401 -2.789 320 2HB CYS 43 1HB CYS 43 -4.922 -4.267 -2.149 321 HG CYS 43 HG CYS 43 -3.668 -6.969 -2.786 322 HA PRO 44 HA PRO 44 -8.423 -3.754 -6.166 323 1HB PRO 44 2HB PRO 44 -7.487 -5.351 -8.448 324 2HB PRO 44 1HB PRO 44 -8.275 -3.772 -8.438 325 1HG PRO 44 2HG PRO 44 -5.677 -4.069 -9.108 326 2HG PRO 44 1HG PRO 44 -6.279 -2.624 -8.271 327 1HD PRO 44 2HD PRO 44 -4.846 -5.011 -7.135 328 2HD PRO 44 1HD PRO 44 -4.595 -3.282 -6.798 329 H TYR 45 H TYR 45 -6.282 -6.265 -5.370 330 HA TYR 45 HA TYR 45 -8.081 -8.465 -5.927 331 1HB TYR 45 2HB TYR 45 -5.418 -8.444 -4.481 332 2HB TYR 45 1HB TYR 45 -6.286 -9.876 -5.029 333 HD1 TYR 45 HD2 TYR 45 -6.456 -10.373 -7.450 334 HD2 TYR 45 HD1 TYR 45 -4.131 -7.104 -6.014 335 HE1 TYR 45 HE2 TYR 45 -5.306 -10.238 -9.621 336 HE2 TYR 45 HE1 TYR 45 -2.983 -6.961 -8.183 337 HH TYR 45 HH TYR 45 -4.077 -8.522 -10.959 338 H CYS 46 H CYS 46 -6.847 -6.791 -3.029 339 HA CYS 46 HA CYS 46 -9.007 -8.077 -1.479 340 1HB CYS 46 2HB CYS 46 -6.154 -7.684 -0.551 341 2HB CYS 46 1HB CYS 46 -7.473 -8.284 0.448 342 HG CYS 46 HG CYS 46 -7.869 -10.500 -1.430 343 H ASP 47 H ASP 47 -8.071 -5.223 -2.602 344 HA ASP 47 HA ASP 47 -8.507 -3.064 -2.111 345 1HB ASP 47 2HB ASP 47 -10.495 -4.382 -0.254 346 2HB ASP 47 1HB ASP 47 -10.456 -2.649 -0.566 347 H CYS 48 H CYS 48 -6.336 -2.845 -1.246 348 HA CYS 48 HA CYS 48 -6.396 -1.683 1.422 349 1HB CYS 48 2HB CYS 48 -4.502 -3.945 0.723 350 2HB CYS 48 1HB CYS 48 -4.288 -2.880 2.106 351 HG CYS 48 HG CYS 48 -6.328 -3.801 3.584 352 H LYS 49 H LYS 49 -4.778 -0.100 1.753 353 HA LYS 49 HA LYS 49 -3.358 0.713 -0.697 354 1HB LYS 49 2HB LYS 49 -4.802 2.410 0.325 355 2HB LYS 49 1HB LYS 49 -3.933 2.258 1.847 356 1HG LYS 49 2HG LYS 49 -1.872 3.039 0.698 357 2HG LYS 49 1HG LYS 49 -2.826 3.299 -0.763 358 1HD LYS 49 2HD LYS 49 -3.263 4.656 1.903 359 2HD LYS 49 1HD LYS 49 -2.500 5.384 0.491 360 1HE LYS 49 2HE LYS 49 -4.619 5.066 -0.761 361 2HE LYS 49 1HE LYS 49 -5.365 4.448 0.714 362 1HZ LYS 49 1HZ LYS 49 -5.889 6.764 0.420 363 2HZ LYS 49 2HZ LYS 49 -4.254 7.169 0.316 364 3HZ LYS 49 3HZ LYS 49 -4.886 6.595 1.774 365 H TYR 50 H TYR 50 -1.369 -0.204 -0.804 366 HA TYR 50 HA TYR 50 0.238 -0.511 1.622 367 1HB TYR 50 2HB TYR 50 0.790 -1.382 -1.230 368 2HB TYR 50 1HB TYR 50 1.819 -1.735 0.151 369 HD1 TYR 50 HD1 TYR 50 1.019 -3.283 1.930 370 HD2 TYR 50 HD2 TYR 50 -1.203 -2.644 -1.650 371 HE1 TYR 50 HE1 TYR 50 -0.280 -5.321 2.378 372 HE2 TYR 50 HE2 TYR 50 -2.504 -4.679 -1.207 373 HH TYR 50 HH TYR 50 -2.432 -6.300 1.791 374 H VAL 51 H VAL 51 1.385 1.208 2.257 375 HA VAL 51 HA VAL 51 2.369 3.132 0.267 376 HB VAL 51 HB VAL 51 2.215 3.346 3.284 377 1HG1 VAL 51 1HG1 VAL 51 4.115 4.633 2.483 378 2HG1 VAL 51 2HG1 VAL 51 2.816 5.726 2.954 379 3HG1 VAL 51 3HG1 VAL 51 3.113 5.394 1.248 380 1HG2 VAL 51 1HG2 VAL 51 0.603 4.695 1.111 381 2HG2 VAL 51 2HG2 VAL 51 0.454 5.002 2.842 382 3HG2 VAL 51 3HG2 VAL 51 0.032 3.420 2.185 383 H LEU 52 H LEU 52 4.490 3.503 -0.124 384 HA LEU 52 HA LEU 52 6.387 1.500 0.667 385 1HB LEU 52 2HB LEU 52 6.382 2.445 -1.583 386 2HB LEU 52 1HB LEU 52 6.723 4.041 -0.939 387 HG LEU 52 HG LEU 52 8.931 3.245 -0.157 388 1HD1 LEU 52 1HD1 LEU 52 8.167 0.676 -1.550 389 2HD1 LEU 52 2HD1 LEU 52 8.401 0.900 0.185 390 3HD1 LEU 52 3HD1 LEU 52 9.767 1.065 -0.918 391 1HD2 LEU 52 1HD2 LEU 52 8.394 2.761 -3.096 392 2HD2 LEU 52 2HD2 LEU 52 9.975 3.066 -2.370 393 3HD2 LEU 52 3HD2 LEU 52 8.737 4.320 -2.340 394 H LYS 53 H LYS 53 7.827 1.544 2.276 395 HA LYS 53 HA LYS 53 8.019 3.521 4.235 396 1HB LYS 53 2HB LYS 53 8.716 1.282 4.706 397 2HB LYS 53 1HB LYS 53 9.908 1.312 3.417 398 1HG LYS 53 2HG LYS 53 11.257 2.905 4.658 399 2HG LYS 53 1HG LYS 53 10.036 2.978 5.931 400 1HD LYS 53 2HD LYS 53 10.418 0.682 6.521 401 2HD LYS 53 1HD LYS 53 11.453 0.437 5.115 402 1HE LYS 53 2HE LYS 53 12.076 2.324 7.391 403 2HE LYS 53 1HE LYS 53 12.702 0.684 7.252 404 1HZ LYS 53 1HZ LYS 53 13.786 1.295 5.195 405 2HZ LYS 53 2HZ LYS 53 14.280 2.328 6.439 406 3HZ LYS 53 3HZ LYS 53 13.165 2.863 5.291 407 H GLY 54 H GLY 54 8.532 5.593 3.731 408 1HA GLY 54 2HA GLY 54 10.486 7.089 3.491 409 2HA GLY 54 1HA GLY 54 11.003 6.072 2.155 410 H SER 55 H SER 55 7.840 6.100 1.701 411 HA SER 55 HA SER 55 7.820 7.948 -0.442 412 1HB SER 55 2HB SER 55 6.297 6.141 -0.574 413 2HB SER 55 1HB SER 55 5.642 6.464 1.030 414 HG SER 55 HG SER 55 4.241 7.178 -0.628 415 H LYS 56 H LYS 56 6.732 9.964 -0.679 416 HA LYS 56 HA LYS 56 6.602 11.604 1.660 417 1HB LYS 56 2HB LYS 56 5.476 13.275 0.025 418 2HB LYS 56 1HB LYS 56 7.168 12.870 -0.183 419 1HG LYS 56 2HG LYS 56 6.043 12.985 -2.317 420 2HG LYS 56 1HG LYS 56 6.595 11.346 -2.000 421 1HD LYS 56 2HD LYS 56 4.402 10.576 -1.588 422 2HD LYS 56 1HD LYS 56 3.774 12.215 -1.414 423 1HE LYS 56 2HE LYS 56 3.181 11.096 -3.575 424 2HE LYS 56 1HE LYS 56 4.006 12.644 -3.749 425 1HZ LYS 56 1HZ LYS 56 4.872 11.012 -5.288 426 2HZ LYS 56 2HZ LYS 56 5.277 9.968 -4.017 427 3HZ LYS 56 3HZ LYS 56 6.068 11.453 -4.177 428 H ALA 57 H ALA 57 4.428 9.377 0.399 429 HA ALA 57 HA ALA 57 2.002 10.494 1.429 430 1HB ALA 57 1HB ALA 57 1.982 8.680 -0.219 431 2HB ALA 57 2HB ALA 57 1.111 8.216 1.243 432 3HB ALA 57 3HB ALA 57 2.737 7.597 0.952 433 H ASP 58 H ASP 58 4.695 8.756 2.794 434 HA ASP 58 HA ASP 58 3.430 8.329 5.375 435 1HB ASP 58 2HB ASP 58 5.144 6.775 4.297 436 2HB ASP 58 1HB ASP 58 6.353 8.009 4.624 437 H ALA 59 H ALA 59 5.149 9.067 7.270 438 HA ALA 59 HA ALA 59 5.840 10.796 8.568 439 1HB ALA 59 1HB ALA 59 7.279 12.491 7.562 440 2HB ALA 59 2HB ALA 59 6.746 12.010 5.952 441 3HB ALA 59 3HB ALA 59 7.679 10.889 6.944 442 H LEU 60 H LEU 60 3.644 11.267 9.122 443 HA LEU 60 HA LEU 60 2.111 13.144 7.554 444 1HB LEU 60 2HB LEU 60 1.551 11.894 10.250 445 2HB LEU 60 1HB LEU 60 0.419 12.893 9.360 446 HG LEU 60 HG LEU 60 0.564 11.167 7.487 447 1HD1 LEU 60 1HD1 LEU 60 2.615 10.052 8.190 448 2HD1 LEU 60 2HD1 LEU 60 1.270 8.915 8.095 449 3HD1 LEU 60 3HD1 LEU 60 1.821 9.501 9.665 450 1HD2 LEU 60 1HD2 LEU 60 -1.376 11.357 8.948 451 2HD2 LEU 60 2HD2 LEU 60 -0.596 10.324 10.146 452 3HD2 LEU 60 3HD2 LEU 60 -1.044 9.666 8.571 453 H GLU 61 H GLU 61 4.636 13.683 9.531 454 HA GLU 61 HA GLU 61 3.666 15.891 11.094 455 1HB GLU 61 2HB GLU 61 5.786 14.336 11.398 456 2HB GLU 61 1HB GLU 61 6.567 15.540 10.387 457 1HG GLU 61 2HG GLU 61 5.286 15.957 13.085 458 2HG GLU 61 1HG GLU 61 6.998 16.062 12.681 459 H HIS 62 H HIS 62 2.804 17.568 9.895 460 HA HIS 62 HA HIS 62 4.121 18.347 7.398 461 1HB HIS 62 2HB HIS 62 1.400 19.030 8.512 462 2HB HIS 62 1HB HIS 62 2.031 19.680 7.002 463 HD1 HIS 62 HD1 HIS 62 2.539 17.835 5.092 464 HD2 HIS 62 HD2 HIS 62 0.233 16.565 8.308 465 HE1 HIS 62 HE1 HIS 62 1.421 15.728 4.323 466 HE2 HIS 62 HE2 HIS 62 -0.137 15.119 6.198 467 H HIS 63 H HIS 63 4.642 19.316 10.458 468 HA HIS 63 HA HIS 63 4.620 22.166 10.127 469 1HB HIS 63 2HB HIS 63 4.666 21.166 12.361 470 2HB HIS 63 1HB HIS 63 6.229 20.431 12.026 471 HD1 HIS 63 HD1 HIS 63 4.647 23.814 12.626 472 HD2 HIS 63 HD2 HIS 63 8.413 22.059 12.499 473 HE1 HIS 63 HE1 HIS 63 6.232 25.554 13.488 474 HE2 HIS 63 HE2 HIS 63 8.471 24.419 13.549 475 H HIS 64 H HIS 64 6.609 19.659 8.951 476 HA HIS 64 HA HIS 64 8.981 21.139 8.424 477 1HB HIS 64 2HB HIS 64 7.854 18.747 6.944 478 2HB HIS 64 1HB HIS 64 9.501 19.348 6.814 479 HD1 HIS 64 HD1 HIS 64 7.504 16.943 8.601 480 HD2 HIS 64 HD2 HIS 64 10.918 19.156 9.420 481 HE1 HIS 64 HE1 HIS 64 8.627 15.764 10.503 482 HE2 HIS 64 HE2 HIS 64 10.785 17.006 10.841 483 H HIS 65 H HIS 65 8.528 23.129 7.480 484 HA HIS 65 HA HIS 65 7.023 23.256 4.983 485 1HB HIS 65 2HB HIS 65 8.424 25.375 6.629 486 2HB HIS 65 1HB HIS 65 7.637 25.712 5.092 487 HD1 HIS 65 HD1 HIS 65 5.191 26.205 5.172 488 HD2 HIS 65 HD2 HIS 65 6.552 24.453 8.683 489 HE1 HIS 65 HE1 HIS 65 3.259 26.304 6.763 490 HE2 HIS 65 HE2 HIS 65 4.037 25.037 8.789 491 H HIS 66 H HIS 66 10.272 24.364 5.976 492 HA HIS 66 HA HIS 66 11.307 23.519 3.336 493 1HB HIS 66 2HB HIS 66 12.844 25.463 3.385 494 2HB HIS 66 1HB HIS 66 11.153 25.953 3.353 495 HD1 HIS 66 HD1 HIS 66 14.177 25.916 5.563 496 HD2 HIS 66 HD2 HIS 66 10.284 27.358 5.609 497 HE1 HIS 66 HE1 HIS 66 14.061 27.464 7.525 498 HE2 HIS 66 HE2 HIS 66 11.787 28.533 7.353 499 H HIS 67 H HIS 67 11.236 22.317 6.067 500 HA HIS 67 HA HIS 67 13.765 21.093 6.110 501 1HB HIS 67 2HB HIS 67 14.573 23.214 7.027 502 2HB HIS 67 1HB HIS 67 13.335 23.172 8.280 503 HD1 HIS 67 HD1 HIS 67 16.554 21.494 7.263 504 HD2 HIS 67 HD2 HIS 67 13.945 21.603 10.495 505 HE1 HIS 67 HE1 HIS 67 17.729 20.290 9.117 506 HE2 HIS 67 HE2 HIS 67 16.206 20.508 11.100 Start of MODEL 5 1 1H MET 1 1H MET 1 -14.619 14.506 4.195 2 2H MET 1 2H MET 1 -15.099 13.819 2.726 3 3H MET 1 3H MET 1 -13.457 13.953 3.099 4 HA MET 1 HA MET 1 -13.708 12.416 4.935 5 1HB MET 1 2HB MET 1 -15.828 11.170 5.168 6 2HB MET 1 1HB MET 1 -16.028 12.888 5.479 7 1HG MET 1 2HG MET 1 -16.738 11.496 2.898 8 2HG MET 1 1HG MET 1 -17.877 11.949 4.167 9 1HE MET 1 1HE MET 1 -19.285 13.191 2.209 10 2HE MET 1 2HE MET 1 -18.046 12.799 1.018 11 3HE MET 1 3HE MET 1 -18.608 14.461 1.189 12 H THR 2 H THR 2 -14.002 9.952 4.590 13 HA THR 2 HA THR 2 -13.227 9.345 1.798 14 HB THR 2 HB THR 2 -12.527 7.765 4.295 15 HG1 THR 2 HG1 THR 2 -11.005 9.192 4.568 16 1HG2 THR 2 1HG2 THR 2 -12.492 6.398 2.285 17 2HG2 THR 2 2HG2 THR 2 -10.845 6.699 2.832 18 3HG2 THR 2 3HG2 THR 2 -11.492 7.595 1.458 19 H ILE 3 H ILE 3 -13.868 7.242 0.942 20 HA ILE 3 HA ILE 3 -16.576 6.530 1.435 21 HB ILE 3 HB ILE 3 -15.367 6.352 -0.754 22 1HG1 ILE 3 2HG1 ILE 3 -16.693 3.780 0.155 23 2HG1 ILE 3 1HG1 ILE 3 -17.545 5.225 -0.377 24 1HG2 ILE 3 1HG2 ILE 3 -14.019 4.353 -1.212 25 2HG2 ILE 3 2HG2 ILE 3 -14.145 3.883 0.482 26 3HG2 ILE 3 3HG2 ILE 3 -13.291 5.361 0.040 27 1HD1 ILE 3 1HD1 ILE 3 -16.482 5.002 -2.587 28 2HD1 ILE 3 2HD1 ILE 3 -17.476 3.610 -2.154 29 3HD1 ILE 3 3HD1 ILE 3 -15.720 3.507 -2.043 30 H GLN 4 H GLN 4 -14.358 6.051 3.582 31 HA GLN 4 HA GLN 4 -13.926 4.696 5.303 32 1HB GLN 4 2HB GLN 4 -16.473 4.726 5.364 33 2HB GLN 4 1HB GLN 4 -16.416 3.142 4.603 34 1HG GLN 4 2HG GLN 4 -14.931 3.681 7.154 35 2HG GLN 4 1HG GLN 4 -16.647 3.303 7.165 36 1HE2 GLN 4 1HE2 GLN 4 -14.302 1.836 8.209 37 2HE2 GLN 4 2HE2 GLN 4 -14.396 0.263 7.498 38 H ALA 5 H ALA 5 -12.066 3.812 4.574 39 HA ALA 5 HA ALA 5 -11.949 0.995 4.375 40 1HB ALA 5 1HB ALA 5 -11.083 0.729 2.110 41 2HB ALA 5 2HB ALA 5 -11.298 2.454 1.804 42 3HB ALA 5 3HB ALA 5 -12.702 1.422 2.071 43 HA PRO 6 HA PRO 6 -8.154 3.480 5.578 44 1HB PRO 6 2HB PRO 6 -8.434 2.574 8.307 45 2HB PRO 6 1HB PRO 6 -8.585 4.213 7.678 46 1HG PRO 6 2HG PRO 6 -10.682 2.769 8.703 47 2HG PRO 6 1HG PRO 6 -10.865 4.076 7.519 48 1HD PRO 6 2HD PRO 6 -10.845 1.107 7.078 49 2HD PRO 6 1HD PRO 6 -11.887 2.350 6.349 50 H GLU 7 H GLU 7 -8.438 0.662 4.630 51 HA GLU 7 HA GLU 7 -6.748 -0.977 6.274 52 1HB GLU 7 2HB GLU 7 -7.607 -1.374 3.396 53 2HB GLU 7 1HB GLU 7 -6.892 -2.599 4.439 54 1HG GLU 7 2HG GLU 7 -8.830 -2.538 5.893 55 2HG GLU 7 1HG GLU 7 -9.526 -1.226 4.947 56 H THR 8 H THR 8 -5.005 0.590 6.434 57 HA THR 8 HA THR 8 -3.347 0.949 4.033 58 HB THR 8 HB THR 8 -3.079 2.229 6.769 59 HG1 THR 8 HG1 THR 8 -3.717 4.066 5.091 60 1HG2 THR 8 1HG2 THR 8 -1.689 2.877 4.156 61 2HG2 THR 8 2HG2 THR 8 -0.933 2.146 5.574 62 3HG2 THR 8 3HG2 THR 8 -1.546 3.799 5.650 63 H LYS 9 H LYS 9 -1.251 0.210 3.850 64 HA LYS 9 HA LYS 9 -0.124 -1.377 6.063 65 1HB LYS 9 2HB LYS 9 -1.238 -2.848 4.366 66 2HB LYS 9 1HB LYS 9 -0.118 -2.240 3.161 67 1HG LYS 9 2HG LYS 9 0.629 -4.393 3.961 68 2HG LYS 9 1HG LYS 9 1.765 -3.145 4.473 69 1HD LYS 9 2HD LYS 9 0.767 -3.127 6.707 70 2HD LYS 9 1HD LYS 9 -0.417 -4.333 6.201 71 1HE LYS 9 2HE LYS 9 1.365 -5.946 5.808 72 2HE LYS 9 1HE LYS 9 2.572 -4.742 6.251 73 1HZ LYS 9 1HZ LYS 9 0.480 -5.844 8.045 74 2HZ LYS 9 2HZ LYS 9 1.626 -4.680 8.476 75 3HZ LYS 9 3HZ LYS 9 2.121 -6.243 8.073 76 H ILE 10 H ILE 10 1.786 -0.503 6.585 77 HA ILE 10 HA ILE 10 3.215 1.162 4.661 78 HB ILE 10 HB ILE 10 3.840 0.633 7.582 79 1HG1 ILE 10 2HG1 ILE 10 2.348 2.946 6.293 80 2HG1 ILE 10 1HG1 ILE 10 1.627 1.678 7.281 81 1HG2 ILE 10 1HG2 ILE 10 5.764 1.422 6.277 82 2HG2 ILE 10 2HG2 ILE 10 5.230 2.626 7.448 83 3HG2 ILE 10 3HG2 ILE 10 4.825 2.818 5.741 84 1HD1 ILE 10 1HD1 ILE 10 3.649 3.701 8.228 85 2HD1 ILE 10 2HD1 ILE 10 2.890 2.447 9.212 86 3HD1 ILE 10 3HD1 ILE 10 1.914 3.744 8.528 87 H VAL 11 H VAL 11 4.505 0.058 3.275 88 HA VAL 11 HA VAL 11 5.982 -2.302 4.251 89 HB VAL 11 HB VAL 11 5.838 -1.521 1.355 90 1HG1 VAL 11 1HG1 VAL 11 7.349 -3.328 2.010 91 2HG1 VAL 11 2HG1 VAL 11 6.041 -3.926 0.994 92 3HG1 VAL 11 3HG1 VAL 11 6.002 -4.202 2.735 93 1HG2 VAL 11 1HG2 VAL 11 3.524 -1.451 2.138 94 2HG2 VAL 11 2HG2 VAL 11 3.700 -3.063 2.834 95 3HG2 VAL 11 3HG2 VAL 11 3.794 -2.841 1.085 96 H ASP 12 H ASP 12 8.209 -2.526 3.867 97 HA ASP 12 HA ASP 12 9.657 0.001 3.767 98 1HB ASP 12 2HB ASP 12 10.648 -2.809 4.330 99 2HB ASP 12 1HB ASP 12 11.577 -1.323 4.540 100 H LYS 13 H LYS 13 8.655 -2.222 1.546 101 HA LYS 13 HA LYS 13 10.798 -1.527 -0.355 102 1HB LYS 13 2HB LYS 13 9.480 -4.238 -0.044 103 2HB LYS 13 1HB LYS 13 10.542 -3.797 -1.374 104 1HG LYS 13 2HG LYS 13 12.407 -3.536 0.145 105 2HG LYS 13 1HG LYS 13 11.357 -3.838 1.531 106 1HD LYS 13 2HD LYS 13 10.900 -6.100 0.685 107 2HD LYS 13 1HD LYS 13 11.965 -5.799 -0.687 108 1HE LYS 13 2HE LYS 13 12.858 -5.683 2.197 109 2HE LYS 13 1HE LYS 13 12.998 -7.117 1.179 110 1HZ LYS 13 1HZ LYS 13 14.260 -4.488 0.618 111 2HZ LYS 13 2HZ LYS 13 14.416 -5.886 -0.321 112 3HZ LYS 13 3HZ LYS 13 15.052 -5.845 1.245 113 H SER 14 H SER 14 10.136 -1.363 -2.565 114 HA SER 14 HA SER 14 7.394 -0.524 -2.918 115 1HB SER 14 2HB SER 14 9.597 -0.729 -4.992 116 2HB SER 14 1HB SER 14 8.075 0.142 -5.170 117 HG SER 14 HG SER 14 9.376 1.723 -4.515 118 H ARG 15 H ARG 15 8.880 -3.503 -3.063 119 HA ARG 15 HA ARG 15 7.205 -4.564 -5.221 120 1HB ARG 15 2HB ARG 15 9.371 -5.890 -3.570 121 2HB ARG 15 1HB ARG 15 8.532 -6.630 -4.931 122 1HG ARG 15 2HG ARG 15 9.470 -5.054 -6.462 123 2HG ARG 15 1HG ARG 15 10.137 -4.092 -5.146 124 1HD ARG 15 2HD ARG 15 11.586 -6.025 -4.536 125 2HD ARG 15 1HD ARG 15 10.971 -6.881 -5.951 126 HE ARG 15 HE ARG 15 11.892 -4.566 -6.993 127 1HH1 ARG 15 1HH1 ARG 15 13.327 -6.950 -4.959 128 2HH1 ARG 15 2HH1 ARG 15 14.927 -6.623 -5.533 129 1HH2 ARG 15 1HH2 ARG 15 13.947 -4.174 -7.712 130 2HH2 ARG 15 2HH2 ARG 15 15.267 -5.087 -7.077 131 H VAL 16 H VAL 16 5.245 -5.331 -4.759 132 HA VAL 16 HA VAL 16 4.702 -6.291 -2.010 133 HB VAL 16 HB VAL 16 2.972 -4.487 -3.716 134 1HG1 VAL 16 1HG1 VAL 16 1.360 -4.529 -1.865 135 2HG1 VAL 16 2HG1 VAL 16 2.337 -5.743 -1.039 136 3HG1 VAL 16 3HG1 VAL 16 1.568 -6.129 -2.579 137 1HG2 VAL 16 1HG2 VAL 16 3.216 -2.925 -1.804 138 2HG2 VAL 16 2HG2 VAL 16 4.753 -3.292 -2.586 139 3HG2 VAL 16 3HG2 VAL 16 4.339 -4.058 -1.052 140 H ALA 17 H ALA 17 3.629 -8.162 -1.800 141 HA ALA 17 HA ALA 17 2.365 -9.377 -4.166 142 1HB ALA 17 1HB ALA 17 4.088 -10.719 -3.052 143 2HB ALA 17 2HB ALA 17 2.508 -11.496 -2.963 144 3HB ALA 17 3HB ALA 17 3.163 -10.666 -1.551 145 H CYS 18 H CYS 18 0.246 -8.939 -4.315 146 HA CYS 18 HA CYS 18 -1.414 -8.848 -1.866 147 1HB CYS 18 2HB CYS 18 -2.013 -7.733 -4.619 148 2HB CYS 18 1HB CYS 18 -3.045 -7.582 -3.198 149 HG CYS 18 HG CYS 18 -0.363 -6.384 -2.089 150 H ASP 19 H ASP 19 -3.836 -9.488 -2.454 151 HA ASP 19 HA ASP 19 -3.785 -11.921 -4.126 152 1HB ASP 19 2HB ASP 19 -4.805 -11.565 -1.333 153 2HB ASP 19 1HB ASP 19 -5.567 -12.753 -2.389 154 H GLY 20 H GLY 20 -4.576 -10.085 -5.616 155 1HA GLY 20 2HA GLY 20 -7.319 -10.680 -6.161 156 2HA GLY 20 1HA GLY 20 -7.153 -9.057 -5.513 157 H GLY 21 H GLY 21 -7.352 -10.704 -8.395 158 1HA GLY 21 2HA GLY 21 -7.214 -8.706 -10.123 159 2HA GLY 21 1HA GLY 21 -5.505 -8.909 -9.825 160 H GLU 22 H GLU 22 -5.237 -11.681 -9.896 161 HA GLU 22 HA GLU 22 -5.465 -11.975 -12.805 162 1HB GLU 22 2HB GLU 22 -3.722 -13.466 -10.837 163 2HB GLU 22 1HB GLU 22 -3.681 -13.662 -12.587 164 1HG GLU 22 2HG GLU 22 -3.043 -11.284 -12.802 165 2HG GLU 22 1HG GLU 22 -3.001 -11.160 -11.045 166 H GLY 23 H GLY 23 -5.512 -14.316 -13.608 167 1HA GLY 23 2HA GLY 23 -7.090 -15.883 -14.218 168 2HA GLY 23 1HA GLY 23 -6.772 -16.475 -12.602 169 H ALA 24 H ALA 24 -8.362 -16.277 -11.030 170 HA ALA 24 HA ALA 24 -11.027 -15.511 -11.955 171 1HB ALA 24 1HB ALA 24 -11.803 -16.527 -9.861 172 2HB ALA 24 2HB ALA 24 -10.130 -16.759 -9.354 173 3HB ALA 24 3HB ALA 24 -10.752 -17.616 -10.765 174 H LEU 25 H LEU 25 -8.771 -13.627 -11.184 175 HA LEU 25 HA LEU 25 -8.316 -11.713 -10.141 176 1HB LEU 25 2HB LEU 25 -10.057 -10.008 -10.159 177 2HB LEU 25 1HB LEU 25 -9.962 -10.900 -11.659 178 HG LEU 25 HG LEU 25 -11.987 -12.228 -10.851 179 1HD1 LEU 25 1HD1 LEU 25 -11.890 -11.690 -8.487 180 2HD1 LEU 25 2HD1 LEU 25 -13.416 -11.142 -9.179 181 3HD1 LEU 25 3HD1 LEU 25 -12.132 -9.979 -8.843 182 1HD2 LEU 25 1HD2 LEU 25 -13.560 -10.478 -11.539 183 2HD2 LEU 25 2HD2 LEU 25 -12.136 -10.519 -12.579 184 3HD2 LEU 25 3HD2 LEU 25 -12.294 -9.263 -11.348 185 H GLY 26 H GLY 26 -9.535 -14.012 -8.340 186 1HA GLY 26 2HA GLY 26 -9.817 -12.293 -5.944 187 2HA GLY 26 1HA GLY 26 -10.829 -13.696 -6.215 188 H HIS 27 H HIS 27 -7.851 -12.534 -5.012 189 HA HIS 27 HA HIS 27 -6.179 -13.439 -3.794 190 1HB HIS 27 2HB HIS 27 -8.090 -15.700 -3.194 191 2HB HIS 27 1HB HIS 27 -6.806 -15.058 -2.162 192 HD1 HIS 27 HD1 HIS 27 -7.371 -12.088 -2.239 193 HD2 HIS 27 HD2 HIS 27 -10.384 -14.921 -1.931 194 HE1 HIS 27 HE1 HIS 27 -9.363 -10.841 -1.413 195 HE2 HIS 27 HE2 HIS 27 -11.196 -12.563 -1.245 196 HA PRO 28 HA PRO 28 -4.834 -16.831 -6.675 197 1HB PRO 28 2HB PRO 28 -4.300 -15.654 -8.990 198 2HB PRO 28 1HB PRO 28 -5.978 -15.964 -8.523 199 1HG PRO 28 2HG PRO 28 -4.479 -13.401 -8.577 200 2HG PRO 28 1HG PRO 28 -6.209 -13.694 -8.793 201 1HD PRO 28 2HD PRO 28 -4.822 -12.904 -6.392 202 2HD PRO 28 1HD PRO 28 -6.564 -13.175 -6.612 203 H ARG 29 H ARG 29 -3.402 -14.407 -5.085 204 HA ARG 29 HA ARG 29 -1.379 -13.736 -4.549 205 1HB ARG 29 2HB ARG 29 -1.122 -16.391 -4.935 206 2HB ARG 29 1HB ARG 29 0.035 -15.792 -6.080 207 1HG ARG 29 2HG ARG 29 -0.052 -15.148 -3.154 208 2HG ARG 29 1HG ARG 29 1.019 -16.295 -3.932 209 1HD ARG 29 2HD ARG 29 1.755 -14.299 -5.376 210 2HD ARG 29 1HD ARG 29 1.019 -13.324 -4.104 211 HE ARG 29 HE ARG 29 2.753 -13.856 -2.730 212 1HH1 ARG 29 1HH1 ARG 29 2.764 -16.069 -5.379 213 2HH1 ARG 29 2HH1 ARG 29 4.251 -16.807 -4.899 214 1HH2 ARG 29 1HH2 ARG 29 4.657 -14.838 -2.124 215 2HH2 ARG 29 2HH2 ARG 29 5.293 -16.130 -3.082 216 H VAL 30 H VAL 30 -1.536 -11.928 -5.648 217 HA VAL 30 HA VAL 30 -0.309 -11.751 -8.335 218 HB VAL 30 HB VAL 30 -1.536 -9.696 -8.720 219 1HG1 VAL 30 1HG1 VAL 30 -2.660 -11.818 -9.237 220 2HG1 VAL 30 2HG1 VAL 30 -3.809 -10.557 -8.791 221 3HG1 VAL 30 3HG1 VAL 30 -3.391 -11.817 -7.630 222 1HG2 VAL 30 1HG2 VAL 30 -3.161 -8.817 -7.113 223 2HG2 VAL 30 2HG2 VAL 30 -1.532 -8.807 -6.438 224 3HG2 VAL 30 3HG2 VAL 30 -2.681 -10.048 -5.946 225 H TRP 31 H TRP 31 1.059 -9.905 -8.803 226 HA TRP 31 HA TRP 31 2.417 -8.859 -6.395 227 1HB TRP 31 2HB TRP 31 3.657 -9.977 -8.918 228 2HB TRP 31 1HB TRP 31 4.559 -9.042 -7.728 229 HD1 TRP 31 HD TRP 31 2.412 -12.293 -7.806 230 HE1 TRP 31 HE1 TRP 31 3.395 -13.932 -6.081 231 HE3 TRP 31 HE3 TRP 31 6.113 -9.313 -5.912 232 HZ2 TRP 31 HZ2 TRP 31 5.505 -13.945 -4.178 233 HZ3 TRP 31 HZ3 TRP 31 7.570 -10.212 -4.150 234 HH2 TRP 31 HH TRP 31 7.275 -12.484 -3.301 235 H LEU 32 H LEU 32 2.229 -6.746 -6.275 236 HA LEU 32 HA LEU 32 2.051 -5.132 -8.734 237 1HB LEU 32 2HB LEU 32 1.191 -4.515 -5.901 238 2HB LEU 32 1HB LEU 32 1.165 -3.341 -7.203 239 HG LEU 32 HG LEU 32 -0.450 -4.859 -8.420 240 1HD1 LEU 32 1HD1 LEU 32 0.031 -6.943 -7.266 241 2HD1 LEU 32 2HD1 LEU 32 -1.671 -6.518 -7.099 242 3HD1 LEU 32 3HD1 LEU 32 -0.563 -6.262 -5.750 243 1HD2 LEU 32 1HD2 LEU 32 -1.194 -2.863 -7.212 244 2HD2 LEU 32 2HD2 LEU 32 -1.334 -3.805 -5.727 245 3HD2 LEU 32 3HD2 LEU 32 -2.383 -4.160 -7.101 246 H GLN 33 H GLN 33 2.988 -2.887 -8.530 247 HA GLN 33 HA GLN 33 5.487 -2.839 -6.950 248 1HB GLN 33 2HB GLN 33 5.928 -3.429 -9.339 249 2HB GLN 33 1HB GLN 33 5.196 -1.907 -9.820 250 1HG GLN 33 2HG GLN 33 7.561 -1.651 -9.893 251 2HG GLN 33 1HG GLN 33 6.960 -0.719 -8.523 252 1HE2 GLN 33 1HE2 GLN 33 9.037 -0.764 -7.583 253 2HE2 GLN 33 2HE2 GLN 33 9.658 -2.189 -6.831 254 H ILE 34 H ILE 34 5.316 -1.188 -5.551 255 HA ILE 34 HA ILE 34 3.441 0.905 -5.748 256 HB ILE 34 HB ILE 34 5.949 0.785 -4.053 257 1HG1 ILE 34 2HG1 ILE 34 3.071 0.125 -3.340 258 2HG1 ILE 34 1HG1 ILE 34 4.337 -1.061 -3.639 259 1HG2 ILE 34 1HG2 ILE 34 4.790 2.475 -2.638 260 2HG2 ILE 34 2HG2 ILE 34 3.544 2.612 -3.877 261 3HG2 ILE 34 3HG2 ILE 34 5.205 3.076 -4.244 262 1HD1 ILE 34 1HD1 ILE 34 4.289 0.962 -1.409 263 2HD1 ILE 34 2HD1 ILE 34 5.580 -0.202 -1.712 264 3HD1 ILE 34 3HD1 ILE 34 3.970 -0.767 -1.265 265 HA PRO 35 HA PRO 35 5.872 3.545 -8.486 266 1HB PRO 35 2HB PRO 35 3.956 5.348 -9.036 267 2HB PRO 35 1HB PRO 35 3.895 3.711 -9.702 268 1HG PRO 35 2HG PRO 35 2.428 4.853 -7.353 269 2HG PRO 35 1HG PRO 35 1.818 3.800 -8.638 270 1HD PRO 35 2HD PRO 35 2.580 2.907 -6.145 271 2HD PRO 35 1HD PRO 35 2.592 1.894 -7.601 272 H GLU 36 H GLU 36 7.399 4.729 -7.450 273 HA GLU 36 HA GLU 36 7.033 6.153 -5.060 274 1HB GLU 36 2HB GLU 36 9.218 5.315 -5.969 275 2HB GLU 36 1HB GLU 36 9.186 6.636 -7.133 276 1HG GLU 36 2HG GLU 36 9.216 8.255 -5.289 277 2HG GLU 36 1HG GLU 36 9.263 6.926 -4.130 278 H ASP 37 H ASP 37 6.224 7.020 -8.263 279 HA ASP 37 HA ASP 37 6.250 9.844 -8.031 280 1HB ASP 37 2HB ASP 37 4.487 8.095 -9.763 281 2HB ASP 37 1HB ASP 37 4.825 9.809 -10.010 282 H THR 38 H THR 38 3.938 7.389 -7.047 283 HA THR 38 HA THR 38 2.080 9.457 -6.044 284 HB THR 38 HB THR 38 0.437 7.712 -5.733 285 HG1 THR 38 HG1 THR 38 0.957 5.524 -6.169 286 1HG2 THR 38 1HG2 THR 38 0.593 8.559 -8.011 287 2HG2 THR 38 2HG2 THR 38 0.178 6.845 -8.029 288 3HG2 THR 38 3HG2 THR 38 1.826 7.361 -8.396 289 H GLY 39 H GLY 39 3.573 6.400 -4.976 290 1HA GLY 39 2HA GLY 39 4.928 6.397 -2.937 291 2HA GLY 39 1HA GLY 39 3.776 7.524 -2.242 292 H TRP 40 H TRP 40 1.993 5.321 -3.966 293 HA TRP 40 HA TRP 40 1.924 3.131 -2.127 294 1HB TRP 40 2HB TRP 40 -0.364 3.610 -1.210 295 2HB TRP 40 1HB TRP 40 0.883 4.708 -0.630 296 HD1 TRP 40 HD TRP 40 0.661 7.271 -1.266 297 HE1 TRP 40 HE1 TRP 40 -1.222 8.664 -2.328 298 HE3 TRP 40 HE3 TRP 40 -2.308 3.467 -2.981 299 HZ2 TRP 40 HZ2 TRP 40 -3.642 8.219 -3.706 300 HZ3 TRP 40 HZ3 TRP 40 -4.388 4.043 -4.156 301 HH2 TRP 40 HH TRP 40 -5.044 6.367 -4.513 302 H VAL 41 H VAL 41 0.184 1.573 -2.592 303 HA VAL 41 HA VAL 41 -1.514 2.059 -4.899 304 HB VAL 41 HB VAL 41 0.552 1.246 -5.978 305 1HG1 VAL 41 1HG1 VAL 41 1.350 -1.041 -5.612 306 2HG1 VAL 41 2HG1 VAL 41 0.163 -1.252 -4.324 307 3HG1 VAL 41 3HG1 VAL 41 1.462 -0.074 -4.142 308 1HG2 VAL 41 1HG2 VAL 41 -1.699 -0.773 -6.052 309 2HG2 VAL 41 2HG2 VAL 41 -0.444 -0.577 -7.279 310 3HG2 VAL 41 3HG2 VAL 41 -1.610 0.714 -6.991 311 H GLU 42 H GLU 42 -3.425 0.957 -4.702 312 HA GLU 42 HA GLU 42 -3.606 -0.967 -2.471 313 1HB GLU 42 2HB GLU 42 -5.835 -0.276 -2.058 314 2HB GLU 42 1HB GLU 42 -4.905 1.196 -2.264 315 1HG GLU 42 2HG GLU 42 -6.469 -0.001 -4.537 316 2HG GLU 42 1HG GLU 42 -7.223 1.056 -3.349 317 H CYS 43 H CYS 43 -4.753 -2.888 -2.704 318 HA CYS 43 HA CYS 43 -5.316 -3.794 -5.410 319 1HB CYS 43 2HB CYS 43 -4.328 -5.367 -3.776 320 2HB CYS 43 1HB CYS 43 -5.751 -5.199 -2.757 321 HG CYS 43 HG CYS 43 -5.519 -6.762 -5.789 322 HA PRO 44 HA PRO 44 -9.342 -1.843 -4.931 323 1HB PRO 44 2HB PRO 44 -10.297 -2.454 -7.428 324 2HB PRO 44 1HB PRO 44 -9.164 -1.138 -7.109 325 1HG PRO 44 2HG PRO 44 -8.607 -3.915 -8.098 326 2HG PRO 44 1HG PRO 44 -7.949 -2.369 -8.672 327 1HD PRO 44 2HD PRO 44 -6.545 -3.979 -7.041 328 2HD PRO 44 1HD PRO 44 -6.444 -2.209 -6.915 329 H TYR 45 H TYR 45 -8.733 -5.173 -5.269 330 HA TYR 45 HA TYR 45 -11.528 -5.973 -5.389 331 1HB TYR 45 2HB TYR 45 -9.038 -7.675 -5.105 332 2HB TYR 45 1HB TYR 45 -10.664 -8.267 -5.435 333 HD1 TYR 45 HD1 TYR 45 -7.827 -6.347 -6.831 334 HD2 TYR 45 HD2 TYR 45 -11.569 -8.209 -7.659 335 HE1 TYR 45 HE1 TYR 45 -7.411 -6.104 -9.240 336 HE2 TYR 45 HE2 TYR 45 -11.158 -7.964 -10.069 337 HH TYR 45 HH TYR 45 -9.854 -6.738 -11.607 338 H CYS 46 H CYS 46 -9.206 -7.617 -3.308 339 HA CYS 46 HA CYS 46 -10.419 -6.596 -0.875 340 1HB CYS 46 2HB CYS 46 -10.685 -9.514 -1.635 341 2HB CYS 46 1HB CYS 46 -11.009 -8.869 -0.029 342 HG CYS 46 HG CYS 46 -13.402 -9.451 -1.463 343 H ASP 47 H ASP 47 -8.225 -5.873 -0.612 344 HA ASP 47 HA ASP 47 -6.663 -7.835 0.858 345 1HB ASP 47 2HB ASP 47 -5.871 -7.868 -1.554 346 2HB ASP 47 1HB ASP 47 -5.331 -6.212 -1.329 347 H CYS 48 H CYS 48 -5.318 -4.781 -0.312 348 HA CYS 48 HA CYS 48 -6.360 -3.009 1.578 349 1HB CYS 48 2HB CYS 48 -4.517 -2.767 3.174 350 2HB CYS 48 1HB CYS 48 -5.187 -4.392 3.247 351 HG CYS 48 HG CYS 48 -3.031 -5.250 1.397 352 H LYS 49 H LYS 49 -4.559 -1.141 1.986 353 HA LYS 49 HA LYS 49 -3.511 -0.448 -0.680 354 1HB LYS 49 2HB LYS 49 -5.197 1.095 0.138 355 2HB LYS 49 1HB LYS 49 -4.336 1.296 1.657 356 1HG LYS 49 2HG LYS 49 -2.501 2.398 0.516 357 2HG LYS 49 1HG LYS 49 -3.285 2.131 -1.046 358 1HD LYS 49 2HD LYS 49 -4.442 3.768 1.223 359 2HD LYS 49 1HD LYS 49 -3.609 4.436 -0.182 360 1HE LYS 49 2HE LYS 49 -5.312 3.495 -1.660 361 2HE LYS 49 1HE LYS 49 -6.130 2.771 -0.275 362 1HZ LYS 49 1HZ LYS 49 -5.711 5.689 -0.602 363 2HZ LYS 49 2HZ LYS 49 -6.664 4.919 0.560 364 3HZ LYS 49 3HZ LYS 49 -7.123 4.883 -1.061 365 H TYR 50 H TYR 50 -1.343 -0.430 -0.932 366 HA TYR 50 HA TYR 50 0.304 -0.743 1.472 367 1HB TYR 50 2HB TYR 50 0.783 -1.459 -1.422 368 2HB TYR 50 1HB TYR 50 2.018 -1.600 -0.175 369 HD1 TYR 50 HD1 TYR 50 -1.299 -2.876 -1.253 370 HD2 TYR 50 HD2 TYR 50 2.026 -3.424 1.342 371 HE1 TYR 50 HE1 TYR 50 -2.148 -5.100 -0.631 372 HE2 TYR 50 HE2 TYR 50 1.195 -5.642 1.959 373 HH TYR 50 HH TYR 50 -1.602 -7.075 0.392 374 H VAL 51 H VAL 51 1.076 1.099 2.211 375 HA VAL 51 HA VAL 51 1.944 3.227 0.388 376 HB VAL 51 HB VAL 51 1.771 3.188 3.416 377 1HG1 VAL 51 1HG1 VAL 51 3.470 4.755 2.685 378 2HG1 VAL 51 2HG1 VAL 51 2.052 5.639 3.248 379 3HG1 VAL 51 3HG1 VAL 51 2.356 5.467 1.519 380 1HG2 VAL 51 1HG2 VAL 51 -0.203 4.601 3.129 381 2HG2 VAL 51 2HG2 VAL 51 -0.422 3.060 2.303 382 3HG2 VAL 51 3HG2 VAL 51 -0.034 4.508 1.376 383 H LEU 52 H LEU 52 4.039 3.780 0.036 384 HA LEU 52 HA LEU 52 6.087 1.931 0.871 385 1HB LEU 52 2HB LEU 52 6.045 2.818 -1.405 386 2HB LEU 52 1HB LEU 52 6.256 4.448 -0.796 387 HG LEU 52 HG LEU 52 8.499 3.857 0.026 388 1HD1 LEU 52 1HD1 LEU 52 7.975 1.156 -1.219 389 2HD1 LEU 52 2HD1 LEU 52 8.151 1.496 0.504 390 3HD1 LEU 52 3HD1 LEU 52 9.522 1.713 -0.582 391 1HD2 LEU 52 1HD2 LEU 52 8.069 3.148 -2.880 392 2HD2 LEU 52 2HD2 LEU 52 9.603 3.624 -2.150 393 3HD2 LEU 52 3HD2 LEU 52 8.270 4.774 -2.229 394 H LYS 53 H LYS 53 7.246 2.093 2.628 395 HA LYS 53 HA LYS 53 7.216 4.398 4.339 396 1HB LYS 53 2HB LYS 53 7.213 2.004 5.096 397 2HB LYS 53 1HB LYS 53 8.875 1.876 4.550 398 1HG LYS 53 2HG LYS 53 9.616 3.441 6.203 399 2HG LYS 53 1HG LYS 53 7.953 3.821 6.659 400 1HD LYS 53 2HD LYS 53 7.642 1.481 7.394 401 2HD LYS 53 1HD LYS 53 9.320 1.140 6.973 402 1HE LYS 53 2HE LYS 53 10.070 2.757 8.645 403 2HE LYS 53 1HE LYS 53 8.395 3.130 9.050 404 1HZ LYS 53 1HZ LYS 53 9.433 1.549 10.596 405 2HZ LYS 53 2HZ LYS 53 9.630 0.446 9.327 406 3HZ LYS 53 3HZ LYS 53 8.080 0.897 9.819 407 H GLY 54 H GLY 54 8.568 6.099 4.189 408 1HA GLY 54 2HA GLY 54 10.591 7.238 3.878 409 2HA GLY 54 1HA GLY 54 11.309 5.761 3.249 410 H SER 55 H SER 55 8.567 7.851 2.378 411 HA SER 55 HA SER 55 9.608 8.281 -0.309 412 1HB SER 55 2HB SER 55 8.409 6.092 -0.431 413 2HB SER 55 1HB SER 55 6.942 6.893 0.125 414 HG SER 55 HG SER 55 7.933 6.728 -2.361 415 H LYS 56 H LYS 56 6.875 9.000 -1.266 416 HA LYS 56 HA LYS 56 6.749 11.642 0.020 417 1HB LYS 56 2HB LYS 56 5.595 12.355 -2.042 418 2HB LYS 56 1HB LYS 56 7.185 11.675 -2.356 419 1HG LYS 56 2HG LYS 56 6.224 9.610 -3.120 420 2HG LYS 56 1HG LYS 56 4.608 10.140 -2.650 421 1HD LYS 56 2HD LYS 56 6.318 11.497 -4.739 422 2HD LYS 56 1HD LYS 56 5.050 10.326 -5.094 423 1HE LYS 56 2HE LYS 56 3.400 11.814 -4.027 424 2HE LYS 56 1HE LYS 56 4.679 12.989 -3.717 425 1HZ LYS 56 1HZ LYS 56 3.883 12.048 -6.416 426 2HZ LYS 56 2HZ LYS 56 4.995 13.271 -6.061 427 3HZ LYS 56 3HZ LYS 56 3.356 13.490 -5.711 428 H ALA 57 H ALA 57 5.321 9.172 1.098 429 HA ALA 57 HA ALA 57 2.567 10.251 0.976 430 1HB ALA 57 1HB ALA 57 2.666 8.306 -0.495 431 2HB ALA 57 2HB ALA 57 1.665 7.972 0.919 432 3HB ALA 57 3HB ALA 57 3.304 7.326 0.825 433 H ASP 58 H ASP 58 5.000 8.476 2.715 434 HA ASP 58 HA ASP 58 3.521 8.149 5.132 435 1HB ASP 58 2HB ASP 58 5.752 7.471 6.033 436 2HB ASP 58 1HB ASP 58 5.258 6.578 4.609 437 H ALA 59 H ALA 59 2.869 10.513 5.088 438 HA ALA 59 HA ALA 59 4.880 12.328 6.229 439 1HB ALA 59 1HB ALA 59 2.089 12.910 5.219 440 2HB ALA 59 2HB ALA 59 3.581 13.121 4.301 441 3HB ALA 59 3HB ALA 59 3.281 14.104 5.734 442 H LEU 60 H LEU 60 3.722 10.139 7.804 443 HA LEU 60 HA LEU 60 1.737 11.250 9.560 444 1HB LEU 60 2HB LEU 60 3.383 8.723 9.752 445 2HB LEU 60 1HB LEU 60 2.159 9.178 10.922 446 HG LEU 60 HG LEU 60 0.470 9.131 9.053 447 1HD1 LEU 60 1HD1 LEU 60 1.034 7.902 7.014 448 2HD1 LEU 60 2HD1 LEU 60 2.724 7.842 7.515 449 3HD1 LEU 60 3HD1 LEU 60 1.966 9.393 7.155 450 1HD2 LEU 60 1HD2 LEU 60 0.694 7.290 10.643 451 2HD2 LEU 60 2HD2 LEU 60 1.930 6.551 9.624 452 3HD2 LEU 60 3HD2 LEU 60 0.274 6.698 9.038 453 H GLU 61 H GLU 61 2.903 13.204 10.198 454 HA GLU 61 HA GLU 61 5.159 12.893 11.997 455 1HB GLU 61 2HB GLU 61 3.564 15.327 11.162 456 2HB GLU 61 1HB GLU 61 4.928 15.383 12.273 457 1HG GLU 61 2HG GLU 61 6.393 14.498 10.520 458 2HG GLU 61 1HG GLU 61 5.026 14.453 9.405 459 H HIS 62 H HIS 62 4.423 11.714 13.722 460 HA HIS 62 HA HIS 62 2.755 13.201 15.631 461 1HB HIS 62 2HB HIS 62 2.404 10.270 14.941 462 2HB HIS 62 1HB HIS 62 1.697 11.039 16.355 463 HD1 HIS 62 HD1 HIS 62 -0.340 12.538 16.000 464 HD2 HIS 62 HD2 HIS 62 1.160 10.879 12.499 465 HE1 HIS 62 HE1 HIS 62 -2.111 12.914 14.262 466 HE2 HIS 62 HE2 HIS 62 -1.280 11.690 12.238 467 H HIS 63 H HIS 63 4.536 13.716 16.941 468 HA HIS 63 HA HIS 63 6.390 11.727 17.817 469 1HB HIS 63 2HB HIS 63 7.047 14.066 17.902 470 2HB HIS 63 1HB HIS 63 5.733 14.433 19.015 471 HD1 HIS 63 HD1 HIS 63 8.598 11.894 19.051 472 HD2 HIS 63 HD2 HIS 63 6.714 14.647 21.529 473 HE1 HIS 63 HE1 HIS 63 9.798 11.758 21.246 474 HE2 HIS 63 HE2 HIS 63 8.517 13.277 22.776 475 H HIS 64 H HIS 64 5.086 10.009 18.457 476 HA HIS 64 HA HIS 64 3.098 10.189 20.499 477 1HB HIS 64 2HB HIS 64 3.515 8.358 18.648 478 2HB HIS 64 1HB HIS 64 4.587 7.646 19.847 479 HD1 HIS 64 HD1 HIS 64 3.321 5.659 20.646 480 HD2 HIS 64 HD2 HIS 64 0.929 9.052 20.454 481 HE1 HIS 64 HE1 HIS 64 1.098 4.965 21.572 482 HE2 HIS 64 HE2 HIS 64 -0.273 7.070 21.611 483 H HIS 65 H HIS 65 3.297 9.400 22.727 484 HA HIS 65 HA HIS 65 5.684 10.311 23.968 485 1HB HIS 65 2HB HIS 65 3.352 10.322 24.966 486 2HB HIS 65 1HB HIS 65 3.556 8.601 25.274 487 HD1 HIS 65 HD1 HIS 65 4.499 11.952 26.540 488 HD2 HIS 65 HD2 HIS 65 5.474 7.985 27.295 489 HE1 HIS 65 HE1 HIS 65 5.717 11.968 28.732 490 HE2 HIS 65 HE2 HIS 65 6.127 9.542 29.253 491 H HIS 66 H HIS 66 7.215 8.993 22.773 492 HA HIS 66 HA HIS 66 8.562 6.980 23.951 493 1HB HIS 66 2HB HIS 66 6.483 5.610 23.914 494 2HB HIS 66 1HB HIS 66 6.456 5.723 22.159 495 HD1 HIS 66 HD1 HIS 66 8.828 4.709 21.046 496 HD2 HIS 66 HD2 HIS 66 7.671 3.344 24.791 497 HE1 HIS 66 HE1 HIS 66 10.012 2.527 21.355 498 HE2 HIS 66 HE2 HIS 66 9.117 1.623 23.520 499 H HIS 67 H HIS 67 7.233 8.183 20.950 500 HA HIS 67 HA HIS 67 9.785 7.676 19.570 501 1HB HIS 67 2HB HIS 67 8.255 5.914 18.856 502 2HB HIS 67 1HB HIS 67 7.021 7.106 18.455 503 HD1 HIS 67 HD1 HIS 67 7.673 8.759 16.411 504 HD2 HIS 67 HD2 HIS 67 9.975 5.320 16.803 505 HE1 HIS 67 HE1 HIS 67 8.833 8.466 14.203 506 HE2 HIS 67 HE2 HIS 67 10.360 6.501 14.534 Start of MODEL 6 1 1H MET 1 1H MET 1 -13.988 -1.044 19.477 2 2H MET 1 2H MET 1 -14.735 0.290 18.752 3 3H MET 1 3H MET 1 -15.231 -0.226 20.282 4 HA MET 1 HA MET 1 -13.895 1.756 20.456 5 1HB MET 1 2HB MET 1 -12.236 0.923 22.080 6 2HB MET 1 1HB MET 1 -13.814 0.187 22.301 7 1HG MET 1 2HG MET 1 -13.045 -1.835 21.167 8 2HG MET 1 1HG MET 1 -11.460 -1.101 20.923 9 1HE MET 1 1HE MET 1 -10.097 -0.812 24.577 10 2HE MET 1 2HE MET 1 -10.952 0.431 23.662 11 3HE MET 1 3HE MET 1 -9.747 -0.579 22.866 12 H THR 2 H THR 2 -12.538 -0.667 18.401 13 HA THR 2 HA THR 2 -9.938 0.479 18.107 14 HB THR 2 HB THR 2 -9.836 -0.998 16.032 15 HG1 THR 2 HG1 THR 2 -11.546 -2.215 15.504 16 1HG2 THR 2 1HG2 THR 2 -8.981 -1.778 18.189 17 2HG2 THR 2 2HG2 THR 2 -9.751 -3.102 17.312 18 3HG2 THR 2 3HG2 THR 2 -10.593 -2.320 18.649 19 H ILE 3 H ILE 3 -9.322 2.175 16.863 20 HA ILE 3 HA ILE 3 -11.076 3.377 14.932 21 HB ILE 3 HB ILE 3 -9.043 4.677 14.215 22 1HG1 ILE 3 2HG1 ILE 3 -7.698 3.210 16.510 23 2HG1 ILE 3 1HG1 ILE 3 -7.349 2.948 14.805 24 1HG2 ILE 3 1HG2 ILE 3 -9.656 4.692 17.175 25 2HG2 ILE 3 2HG2 ILE 3 -10.561 5.536 15.920 26 3HG2 ILE 3 3HG2 ILE 3 -8.900 6.006 16.274 27 1HD1 ILE 3 1HD1 ILE 3 -6.573 5.262 14.620 28 2HD1 ILE 3 2HD1 ILE 3 -5.667 4.344 15.822 29 3HD1 ILE 3 3HD1 ILE 3 -6.896 5.500 16.340 30 H GLN 4 H GLN 4 -11.526 1.259 13.927 31 HA GLN 4 HA GLN 4 -9.408 -0.152 12.579 32 1HB GLN 4 2HB GLN 4 -11.217 -1.740 11.985 33 2HB GLN 4 1HB GLN 4 -11.117 -1.408 13.707 34 1HG GLN 4 2HG GLN 4 -12.993 0.173 13.495 35 2HG GLN 4 1HG GLN 4 -13.113 -0.231 11.782 36 1HE2 GLN 4 1HE2 GLN 4 -15.203 -1.009 12.001 37 2HE2 GLN 4 2HE2 GLN 4 -15.551 -2.507 12.781 38 H ALA 5 H ALA 5 -10.392 2.590 11.575 39 HA ALA 5 HA ALA 5 -11.555 2.102 9.004 40 1HB ALA 5 1HB ALA 5 -11.256 4.476 8.603 41 2HB ALA 5 2HB ALA 5 -10.216 4.605 10.024 42 3HB ALA 5 3HB ALA 5 -11.924 4.198 10.213 43 HA PRO 6 HA PRO 6 -6.924 3.402 7.573 44 1HB PRO 6 2HB PRO 6 -5.643 1.611 9.610 45 2HB PRO 6 1HB PRO 6 -5.019 3.079 8.845 46 1HG PRO 6 2HG PRO 6 -5.983 3.168 11.320 47 2HG PRO 6 1HG PRO 6 -6.318 4.481 10.173 48 1HD PRO 6 2HD PRO 6 -8.115 2.301 11.136 49 2HD PRO 6 1HD PRO 6 -8.505 3.975 10.693 50 H GLU 7 H GLU 7 -7.653 2.209 5.813 51 HA GLU 7 HA GLU 7 -7.147 -0.667 5.693 52 1HB GLU 7 2HB GLU 7 -8.055 -0.470 3.395 53 2HB GLU 7 1HB GLU 7 -9.144 0.220 4.592 54 1HG GLU 7 2HG GLU 7 -8.297 2.475 4.030 55 2HG GLU 7 1HG GLU 7 -7.280 1.755 2.783 56 H THR 8 H THR 8 -4.987 1.333 6.064 57 HA THR 8 HA THR 8 -3.411 0.979 3.586 58 HB THR 8 HB THR 8 -3.275 3.303 5.532 59 HG1 THR 8 HG1 THR 8 -4.938 2.816 3.465 60 1HG2 THR 8 1HG2 THR 8 -1.921 2.886 2.862 61 2HG2 THR 8 2HG2 THR 8 -1.126 2.841 4.437 62 3HG2 THR 8 3HG2 THR 8 -1.833 4.345 3.848 63 H LYS 9 H LYS 9 -1.295 0.274 3.771 64 HA LYS 9 HA LYS 9 -0.236 -0.187 6.487 65 1HB LYS 9 2HB LYS 9 -0.397 -2.261 4.284 66 2HB LYS 9 1HB LYS 9 0.491 -2.463 5.786 67 1HG LYS 9 2HG LYS 9 -1.601 -2.282 7.053 68 2HG LYS 9 1HG LYS 9 -2.486 -2.057 5.543 69 1HD LYS 9 2HD LYS 9 -1.678 -4.303 4.806 70 2HD LYS 9 1HD LYS 9 -0.949 -4.515 6.400 71 1HE LYS 9 2HE LYS 9 -3.886 -4.140 5.805 72 2HE LYS 9 1HE LYS 9 -3.099 -5.638 6.293 73 1HZ LYS 9 1HZ LYS 9 -4.135 -4.694 8.192 74 2HZ LYS 9 2HZ LYS 9 -3.437 -3.181 7.921 75 3HZ LYS 9 3HZ LYS 9 -2.467 -4.486 8.388 76 H ILE 10 H ILE 10 1.856 0.325 6.686 77 HA ILE 10 HA ILE 10 3.287 1.271 4.337 78 HB ILE 10 HB ILE 10 4.121 1.321 7.250 79 1HG1 ILE 10 2HG1 ILE 10 2.924 3.497 5.501 80 2HG1 ILE 10 1HG1 ILE 10 2.096 2.661 6.810 81 1HG2 ILE 10 1HG2 ILE 10 6.037 1.418 5.740 82 2HG2 ILE 10 2HG2 ILE 10 5.784 2.978 6.521 83 3HG2 ILE 10 3HG2 ILE 10 5.284 2.740 4.847 84 1HD1 ILE 10 1HD1 ILE 10 3.683 3.609 8.412 85 2HD1 ILE 10 2HD1 ILE 10 2.833 4.860 7.505 86 3HD1 ILE 10 3HD1 ILE 10 4.499 4.452 7.095 87 H VAL 11 H VAL 11 4.564 -0.014 3.191 88 HA VAL 11 HA VAL 11 5.945 -2.275 4.493 89 HB VAL 11 HB VAL 11 6.187 -3.248 2.239 90 1HG1 VAL 11 1HG1 VAL 11 3.339 -2.534 2.962 91 2HG1 VAL 11 2HG1 VAL 11 4.268 -3.897 3.588 92 3HG1 VAL 11 3HG1 VAL 11 3.824 -3.841 1.881 93 1HG2 VAL 11 1HG2 VAL 11 6.211 -1.193 0.917 94 2HG2 VAL 11 2HG2 VAL 11 4.518 -0.898 1.318 95 3HG2 VAL 11 3HG2 VAL 11 4.962 -2.293 0.333 96 H ASP 12 H ASP 12 8.147 -2.786 3.537 97 HA ASP 12 HA ASP 12 9.669 -0.286 3.499 98 1HB ASP 12 2HB ASP 12 10.607 -3.147 3.782 99 2HB ASP 12 1HB ASP 12 11.627 -1.721 3.934 100 H LYS 13 H LYS 13 8.712 -2.773 1.316 101 HA LYS 13 HA LYS 13 10.652 -1.821 -0.701 102 1HB LYS 13 2HB LYS 13 9.499 -4.608 -0.426 103 2HB LYS 13 1HB LYS 13 10.588 -4.075 -1.700 104 1HG LYS 13 2HG LYS 13 12.328 -3.639 -0.020 105 2HG LYS 13 1HG LYS 13 11.235 -4.206 1.245 106 1HD LYS 13 2HD LYS 13 11.143 -6.417 0.143 107 2HD LYS 13 1HD LYS 13 12.282 -5.839 -1.076 108 1HE LYS 13 2HE LYS 13 13.945 -5.436 0.709 109 2HE LYS 13 1HE LYS 13 12.809 -6.090 1.891 110 1HZ LYS 13 1HZ LYS 13 12.850 -8.193 0.638 111 2HZ LYS 13 2HZ LYS 13 14.365 -7.776 1.250 112 3HZ LYS 13 3HZ LYS 13 14.027 -7.552 -0.389 113 H SER 14 H SER 14 9.971 -1.740 -2.888 114 HA SER 14 HA SER 14 7.314 -0.766 -3.244 115 1HB SER 14 2HB SER 14 9.409 -1.426 -5.334 116 2HB SER 14 1HB SER 14 7.950 -0.476 -5.611 117 HG SER 14 HG SER 14 9.254 1.118 -5.120 118 H ARG 15 H ARG 15 8.704 -3.910 -3.590 119 HA ARG 15 HA ARG 15 6.579 -4.916 -5.308 120 1HB ARG 15 2HB ARG 15 8.883 -6.331 -3.948 121 2HB ARG 15 1HB ARG 15 7.736 -7.106 -5.036 122 1HG ARG 15 2HG ARG 15 8.466 -5.679 -6.859 123 2HG ARG 15 1HG ARG 15 9.571 -4.839 -5.772 124 1HD ARG 15 2HD ARG 15 10.797 -6.478 -7.086 125 2HD ARG 15 1HD ARG 15 10.776 -6.965 -5.390 126 HE ARG 15 HE ARG 15 8.679 -8.118 -7.012 127 1HH1 ARG 15 1HH1 ARG 15 11.880 -8.509 -5.783 128 2HH1 ARG 15 2HH1 ARG 15 11.875 -10.220 -6.015 129 1HH2 ARG 15 1HH2 ARG 15 8.696 -10.312 -7.322 130 2HH2 ARG 15 2HH2 ARG 15 10.097 -11.228 -6.888 131 H VAL 16 H VAL 16 4.659 -5.325 -4.461 132 HA VAL 16 HA VAL 16 4.492 -6.314 -1.676 133 HB VAL 16 HB VAL 16 2.383 -4.806 -3.241 134 1HG1 VAL 16 1HG1 VAL 16 1.186 -4.693 -1.095 135 2HG1 VAL 16 2HG1 VAL 16 2.431 -5.696 -0.349 136 3HG1 VAL 16 3HG1 VAL 16 1.413 -6.361 -1.624 137 1HG2 VAL 16 1HG2 VAL 16 4.258 -3.362 -2.668 138 2HG2 VAL 16 2HG2 VAL 16 4.181 -3.889 -0.985 139 3HG2 VAL 16 3HG2 VAL 16 2.854 -2.954 -1.679 140 H ALA 17 H ALA 17 4.049 -8.430 -1.555 141 HA ALA 17 HA ALA 17 2.502 -9.745 -3.675 142 1HB ALA 17 1HB ALA 17 4.593 -10.797 -2.952 143 2HB ALA 17 2HB ALA 17 3.206 -11.838 -2.628 144 3HB ALA 17 3HB ALA 17 3.962 -10.938 -1.310 145 H CYS 18 H CYS 18 0.346 -9.824 -3.441 146 HA CYS 18 HA CYS 18 -0.798 -10.071 -0.726 147 1HB CYS 18 2HB CYS 18 -2.058 -8.896 -3.220 148 2HB CYS 18 1HB CYS 18 -2.854 -9.050 -1.658 149 HG CYS 18 HG CYS 18 0.048 -7.311 -1.790 150 H ASP 19 H ASP 19 -1.851 -11.896 -0.249 151 HA ASP 19 HA ASP 19 -2.317 -13.886 -2.306 152 1HB ASP 19 2HB ASP 19 -2.844 -13.996 0.677 153 2HB ASP 19 1HB ASP 19 -2.888 -15.363 -0.434 154 H GLY 20 H GLY 20 -4.498 -13.018 0.404 155 1HA GLY 20 2HA GLY 20 -6.555 -11.814 -0.920 156 2HA GLY 20 1HA GLY 20 -6.782 -13.516 -1.285 157 H GLY 21 H GLY 21 -8.637 -13.826 -0.213 158 1HA GLY 21 2HA GLY 21 -9.316 -14.707 2.044 159 2HA GLY 21 1HA GLY 21 -8.762 -13.163 2.667 160 H GLU 22 H GLU 22 -10.229 -12.977 -0.392 161 HA GLU 22 HA GLU 22 -12.595 -11.672 0.646 162 1HB GLU 22 2HB GLU 22 -11.567 -12.200 -2.151 163 2HB GLU 22 1HB GLU 22 -13.116 -11.424 -1.839 164 1HG GLU 22 2HG GLU 22 -10.429 -10.391 -0.924 165 2HG GLU 22 1HG GLU 22 -11.335 -9.807 -2.319 166 H GLY 23 H GLY 23 -14.594 -12.323 -1.114 167 1HA GLY 23 2HA GLY 23 -15.917 -14.461 -0.070 168 2HA GLY 23 1HA GLY 23 -16.171 -13.897 -1.708 169 H ALA 24 H ALA 24 -14.036 -14.675 -3.109 170 HA ALA 24 HA ALA 24 -14.071 -17.610 -2.904 171 1HB ALA 24 1HB ALA 24 -14.711 -16.591 -5.041 172 2HB ALA 24 2HB ALA 24 -13.263 -17.586 -5.206 173 3HB ALA 24 3HB ALA 24 -13.123 -15.829 -5.148 174 H LEU 25 H LEU 25 -12.353 -15.685 -1.294 175 HA LEU 25 HA LEU 25 -10.344 -15.712 -0.267 176 1HB LEU 25 2HB LEU 25 -9.793 -18.136 -1.977 177 2HB LEU 25 1HB LEU 25 -8.736 -17.555 -0.704 178 HG LEU 25 HG LEU 25 -11.521 -18.687 -0.388 179 1HD1 LEU 25 1HD1 LEU 25 -9.756 -20.335 -0.710 180 2HD1 LEU 25 2HD1 LEU 25 -10.383 -20.393 0.934 181 3HD1 LEU 25 3HD1 LEU 25 -8.832 -19.616 0.610 182 1HD2 LEU 25 1HD2 LEU 25 -9.725 -17.461 1.712 183 2HD2 LEU 25 2HD2 LEU 25 -11.218 -18.347 2.029 184 3HD2 LEU 25 3HD2 LEU 25 -11.270 -16.819 1.152 185 H GLY 26 H GLY 26 -10.519 -15.553 -3.697 186 1HA GLY 26 2HA GLY 26 -9.537 -13.800 -4.916 187 2HA GLY 26 1HA GLY 26 -8.364 -13.586 -3.633 188 H HIS 27 H HIS 27 -6.351 -14.533 -3.843 189 HA HIS 27 HA HIS 27 -5.762 -16.369 -6.005 190 1HB HIS 27 2HB HIS 27 -4.236 -14.486 -7.069 191 2HB HIS 27 1HB HIS 27 -5.946 -14.589 -7.490 192 HD1 HIS 27 HD1 HIS 27 -3.827 -12.786 -4.879 193 HD2 HIS 27 HD2 HIS 27 -7.258 -12.249 -7.156 194 HE1 HIS 27 HE1 HIS 27 -4.676 -10.501 -4.289 195 HE2 HIS 27 HE2 HIS 27 -6.891 -10.347 -5.448 196 HA PRO 28 HA PRO 28 -2.652 -16.820 -2.690 197 1HB PRO 28 2HB PRO 28 -1.818 -19.049 -4.481 198 2HB PRO 28 1HB PRO 28 -2.141 -19.058 -2.743 199 1HG PRO 28 2HG PRO 28 -3.889 -20.120 -4.456 200 2HG PRO 28 1HG PRO 28 -4.443 -19.209 -3.038 201 1HD PRO 28 2HD PRO 28 -4.312 -18.354 -5.907 202 2HD PRO 28 1HD PRO 28 -5.554 -18.018 -4.682 203 H ARG 29 H ARG 29 -1.524 -14.897 -3.287 204 HA ARG 29 HA ARG 29 0.452 -13.918 -3.519 205 1HB ARG 29 2HB ARG 29 1.710 -15.870 -3.186 206 2HB ARG 29 1HB ARG 29 1.232 -16.554 -4.727 207 1HG ARG 29 2HG ARG 29 2.883 -14.055 -4.624 208 2HG ARG 29 1HG ARG 29 3.624 -15.639 -4.436 209 1HD ARG 29 2HD ARG 29 2.260 -16.210 -6.588 210 2HD ARG 29 1HD ARG 29 2.225 -14.468 -6.793 211 HE ARG 29 HE ARG 29 4.635 -14.494 -6.958 212 1HH1 ARG 29 1HH1 ARG 29 3.154 -17.602 -6.989 213 2HH1 ARG 29 2HH1 ARG 29 4.441 -18.329 -7.888 214 1HH2 ARG 29 1HH2 ARG 29 6.300 -15.453 -8.111 215 2HH2 ARG 29 2HH2 ARG 29 6.180 -17.129 -8.526 216 H VAL 30 H VAL 30 -0.271 -12.305 -4.631 217 HA VAL 30 HA VAL 30 0.524 -12.298 -7.474 218 HB VAL 30 HB VAL 30 -1.973 -12.097 -7.293 219 1HG1 VAL 30 1HG1 VAL 30 -2.952 -10.003 -6.483 220 2HG1 VAL 30 2HG1 VAL 30 -1.364 -9.481 -5.918 221 3HG1 VAL 30 3HG1 VAL 30 -2.141 -10.889 -5.193 222 1HG2 VAL 30 1HG2 VAL 30 -0.783 -11.196 -9.227 223 2HG2 VAL 30 2HG2 VAL 30 -0.552 -9.663 -8.387 224 3HG2 VAL 30 3HG2 VAL 30 -2.175 -10.193 -8.826 225 H TRP 31 H TRP 31 1.948 -10.679 -8.020 226 HA TRP 31 HA TRP 31 2.851 -8.986 -5.792 227 1HB TRP 31 2HB TRP 31 4.242 -9.936 -8.298 228 2HB TRP 31 1HB TRP 31 4.928 -8.706 -7.241 229 HD1 TRP 31 HD TRP 31 3.815 -12.421 -7.075 230 HE1 TRP 31 HE1 TRP 31 5.251 -13.598 -5.283 231 HE3 TRP 31 HE3 TRP 31 6.406 -8.379 -5.321 232 HZ2 TRP 31 HZ2 TRP 31 7.217 -12.901 -3.389 233 HZ3 TRP 31 HZ3 TRP 31 8.046 -8.717 -3.519 234 HH2 TRP 31 HH TRP 31 8.441 -10.935 -2.572 235 H LEU 32 H LEU 32 2.728 -6.842 -5.810 236 HA LEU 32 HA LEU 32 1.958 -5.461 -8.304 237 1HB LEU 32 2HB LEU 32 1.358 -4.688 -5.441 238 2HB LEU 32 1HB LEU 32 0.988 -3.700 -6.840 239 HG LEU 32 HG LEU 32 -0.472 -5.644 -7.645 240 1HD1 LEU 32 1HD1 LEU 32 -1.335 -7.139 -5.911 241 2HD1 LEU 32 2HD1 LEU 32 -0.166 -6.490 -4.759 242 3HD1 LEU 32 3HD1 LEU 32 0.390 -7.384 -6.175 243 1HD2 LEU 32 1HD2 LEU 32 -2.357 -4.911 -6.294 244 2HD2 LEU 32 2HD2 LEU 32 -1.353 -3.539 -6.766 245 3HD2 LEU 32 3HD2 LEU 32 -1.258 -4.181 -5.123 246 H GLN 33 H GLN 33 2.745 -3.230 -8.521 247 HA GLN 33 HA GLN 33 5.346 -2.787 -7.176 248 1HB GLN 33 2HB GLN 33 5.562 -3.352 -9.581 249 2HB GLN 33 1HB GLN 33 4.536 -1.984 -9.988 250 1HG GLN 33 2HG GLN 33 6.797 -1.348 -10.374 251 2HG GLN 33 1HG GLN 33 6.233 -0.484 -8.946 252 1HE2 GLN 33 1HE2 GLN 33 7.182 -3.870 -8.942 253 2HE2 GLN 33 2HE2 GLN 33 8.601 -3.649 -7.985 254 H ILE 34 H ILE 34 5.452 -0.964 -5.973 255 HA ILE 34 HA ILE 34 3.236 0.879 -5.923 256 HB ILE 34 HB ILE 34 5.844 0.899 -4.393 257 1HG1 ILE 34 2HG1 ILE 34 3.056 0.062 -3.549 258 2HG1 ILE 34 1HG1 ILE 34 4.378 -1.038 -3.904 259 1HG2 ILE 34 1HG2 ILE 34 4.748 2.517 -2.891 260 2HG2 ILE 34 2HG2 ILE 34 3.364 2.580 -3.983 261 3HG2 ILE 34 3HG2 ILE 34 4.942 3.156 -4.523 262 1HD1 ILE 34 1HD1 ILE 34 5.638 -0.096 -2.019 263 2HD1 ILE 34 2HD1 ILE 34 4.095 -0.794 -1.524 264 3HD1 ILE 34 3HD1 ILE 34 4.269 0.956 -1.654 265 HA PRO 35 HA PRO 35 5.236 3.967 -8.559 266 1HB PRO 35 2HB PRO 35 3.235 5.760 -8.596 267 2HB PRO 35 1HB PRO 35 3.123 4.230 -9.473 268 1HG PRO 35 2HG PRO 35 1.902 5.009 -6.860 269 2HG PRO 35 1HG PRO 35 1.210 4.052 -8.180 270 1HD PRO 35 2HD PRO 35 2.327 2.999 -5.865 271 2HD PRO 35 1HD PRO 35 2.118 2.111 -7.384 272 H GLU 36 H GLU 36 6.839 5.178 -7.707 273 HA GLU 36 HA GLU 36 6.935 6.084 -5.058 274 1HB GLU 36 2HB GLU 36 8.934 5.629 -6.351 275 2HB GLU 36 1HB GLU 36 8.551 6.939 -7.460 276 1HG GLU 36 2HG GLU 36 8.812 8.549 -5.603 277 2HG GLU 36 1HG GLU 36 9.283 7.214 -4.550 278 H ASP 37 H ASP 37 5.869 7.756 -7.966 279 HA ASP 37 HA ASP 37 5.962 10.400 -6.993 280 1HB ASP 37 2HB ASP 37 4.324 10.884 -8.820 281 2HB ASP 37 1HB ASP 37 5.752 10.002 -9.350 282 H THR 38 H THR 38 3.534 7.878 -6.621 283 HA THR 38 HA THR 38 1.720 9.680 -5.190 284 HB THR 38 HB THR 38 0.176 7.851 -5.039 285 HG1 THR 38 HG1 THR 38 0.763 5.725 -5.478 286 1HG2 THR 38 1HG2 THR 38 -0.073 7.122 -7.366 287 2HG2 THR 38 2HG2 THR 38 1.568 7.664 -7.717 288 3HG2 THR 38 3HG2 THR 38 0.326 8.838 -7.279 289 H GLY 39 H GLY 39 3.652 6.766 -4.564 290 1HA GLY 39 2HA GLY 39 4.911 6.415 -2.575 291 2HA GLY 39 1HA GLY 39 3.838 7.519 -1.726 292 H TRP 40 H TRP 40 1.986 5.494 -3.643 293 HA TRP 40 HA TRP 40 1.763 3.290 -1.794 294 1HB TRP 40 2HB TRP 40 -0.564 3.805 -1.088 295 2HB TRP 40 1HB TRP 40 0.599 4.990 -0.500 296 HD1 TRP 40 HD TRP 40 0.487 7.467 -1.589 297 HE1 TRP 40 HE1 TRP 40 -1.407 8.697 -2.821 298 HE3 TRP 40 HE3 TRP 40 -2.516 3.466 -2.665 299 HZ2 TRP 40 HZ2 TRP 40 -3.858 8.055 -4.077 300 HZ3 TRP 40 HZ3 TRP 40 -4.618 3.859 -3.880 301 HH2 TRP 40 HH TRP 40 -5.272 6.108 -4.570 302 H VAL 41 H VAL 41 0.348 1.626 -2.510 303 HA VAL 41 HA VAL 41 -0.915 2.025 -5.155 304 HB VAL 41 HB VAL 41 1.253 0.787 -5.387 305 1HG1 VAL 41 1HG1 VAL 41 1.425 -1.517 -4.593 306 2HG1 VAL 41 2HG1 VAL 41 -0.140 -1.372 -3.794 307 3HG1 VAL 41 3HG1 VAL 41 1.225 -0.400 -3.242 308 1HG2 VAL 41 1HG2 VAL 41 0.370 -1.006 -6.810 309 2HG2 VAL 41 2HG2 VAL 41 -0.534 0.491 -7.032 310 3HG2 VAL 41 3HG2 VAL 41 -1.218 -0.818 -6.069 311 H GLU 42 H GLU 42 -2.790 0.748 -5.556 312 HA GLU 42 HA GLU 42 -3.914 -0.572 -3.160 313 1HB GLU 42 2HB GLU 42 -6.131 0.107 -3.858 314 2HB GLU 42 1HB GLU 42 -5.100 1.520 -3.746 315 1HG GLU 42 2HG GLU 42 -5.755 0.125 -6.337 316 2HG GLU 42 1HG GLU 42 -6.673 1.478 -5.693 317 H CYS 43 H CYS 43 -4.573 -2.640 -3.336 318 HA CYS 43 HA CYS 43 -4.048 -4.047 -5.815 319 1HB CYS 43 2HB CYS 43 -3.347 -5.063 -3.716 320 2HB CYS 43 1HB CYS 43 -5.011 -5.073 -3.137 321 HG CYS 43 HG CYS 43 -3.655 -6.988 -5.623 322 HA PRO 44 HA PRO 44 -8.310 -3.396 -7.178 323 1HB PRO 44 2HB PRO 44 -7.442 -5.289 -9.308 324 2HB PRO 44 1HB PRO 44 -8.167 -3.684 -9.454 325 1HG PRO 44 2HG PRO 44 -5.578 -4.060 -9.966 326 2HG PRO 44 1HG PRO 44 -6.141 -2.593 -9.141 327 1HD PRO 44 2HD PRO 44 -4.822 -5.030 -7.990 328 2HD PRO 44 1HD PRO 44 -4.579 -3.319 -7.587 329 H TYR 45 H TYR 45 -6.743 -6.498 -6.677 330 HA TYR 45 HA TYR 45 -9.380 -7.829 -6.583 331 1HB TYR 45 2HB TYR 45 -6.660 -9.066 -7.068 332 2HB TYR 45 1HB TYR 45 -8.196 -9.924 -7.065 333 HD1 TYR 45 HD2 TYR 45 -9.977 -9.068 -8.778 334 HD2 TYR 45 HD1 TYR 45 -5.804 -8.268 -9.077 335 HE1 TYR 45 HE2 TYR 45 -10.241 -8.599 -11.178 336 HE2 TYR 45 HE1 TYR 45 -6.056 -7.799 -11.470 337 HH TYR 45 HH TYR 45 -9.048 -7.274 -12.936 338 H CYS 46 H CYS 46 -7.615 -6.404 -4.435 339 HA CYS 46 HA CYS 46 -8.383 -8.315 -2.352 340 1HB CYS 46 2HB CYS 46 -5.964 -8.698 -2.842 341 2HB CYS 46 1HB CYS 46 -5.644 -7.030 -2.379 342 HG CYS 46 HG CYS 46 -6.647 -7.471 0.277 343 H ASP 47 H ASP 47 -8.308 -5.160 -3.476 344 HA ASP 47 HA ASP 47 -8.908 -3.139 -2.675 345 1HB ASP 47 2HB ASP 47 -10.380 -4.944 -0.754 346 2HB ASP 47 1HB ASP 47 -10.619 -3.199 -0.807 347 H CYS 48 H CYS 48 -6.414 -4.338 -1.537 348 HA CYS 48 HA CYS 48 -6.282 -2.964 1.063 349 1HB CYS 48 2HB CYS 48 -4.372 -4.962 -0.181 350 2HB CYS 48 1HB CYS 48 -4.174 -4.222 1.403 351 HG CYS 48 HG CYS 48 -7.151 -5.593 1.225 352 H LYS 49 H LYS 49 -4.935 -1.274 1.441 353 HA LYS 49 HA LYS 49 -3.547 -0.094 -0.887 354 1HB LYS 49 2HB LYS 49 -5.394 1.239 -0.030 355 2HB LYS 49 1HB LYS 49 -4.728 1.181 1.592 356 1HG LYS 49 2HG LYS 49 -2.815 2.518 0.873 357 2HG LYS 49 1HG LYS 49 -3.454 2.553 -0.774 358 1HD LYS 49 2HD LYS 49 -5.404 3.778 -0.049 359 2HD LYS 49 1HD LYS 49 -4.936 3.606 1.642 360 1HE LYS 49 2HE LYS 49 -2.949 4.981 1.226 361 2HE LYS 49 1HE LYS 49 -3.427 5.162 -0.463 362 1HZ LYS 49 1HZ LYS 49 -4.055 7.057 0.982 363 2HZ LYS 49 2HZ LYS 49 -5.094 6.030 1.831 364 3HZ LYS 49 3HZ LYS 49 -5.372 6.344 0.191 365 H TYR 50 H TYR 50 -1.359 -0.061 -0.828 366 HA TYR 50 HA TYR 50 -0.030 -0.344 1.800 367 1HB TYR 50 2HB TYR 50 0.869 -1.394 -0.892 368 2HB TYR 50 1HB TYR 50 1.792 -1.521 0.602 369 HD1 TYR 50 HD2 TYR 50 1.113 -3.066 2.366 370 HD2 TYR 50 HD1 TYR 50 -1.092 -2.782 -1.267 371 HE1 TYR 50 HE2 TYR 50 -0.034 -5.173 2.901 372 HE2 TYR 50 HE1 TYR 50 -2.246 -4.886 -0.735 373 HH TYR 50 HH TYR 50 -1.908 -6.880 0.622 374 H VAL 51 H VAL 51 1.254 1.264 2.411 375 HA VAL 51 HA VAL 51 2.156 3.263 0.453 376 HB VAL 51 HB VAL 51 2.108 3.255 3.475 377 1HG1 VAL 51 1HG1 VAL 51 4.196 4.324 2.850 378 2HG1 VAL 51 2HG1 VAL 51 3.047 5.551 3.385 379 3HG1 VAL 51 3HG1 VAL 51 3.363 5.330 1.663 380 1HG2 VAL 51 1HG2 VAL 51 0.631 5.187 3.163 381 2HG2 VAL 51 2HG2 VAL 51 0.001 3.760 2.337 382 3HG2 VAL 51 3HG2 VAL 51 0.795 5.038 1.412 383 H LEU 52 H LEU 52 4.257 3.654 -0.064 384 HA LEU 52 HA LEU 52 6.259 1.682 0.680 385 1HB LEU 52 2HB LEU 52 6.076 2.320 -1.653 386 2HB LEU 52 1HB LEU 52 6.323 4.009 -1.250 387 HG LEU 52 HG LEU 52 8.633 3.525 -0.566 388 1HD1 LEU 52 1HD1 LEU 52 8.046 0.692 -1.446 389 2HD1 LEU 52 2HD1 LEU 52 8.334 1.225 0.209 390 3HD1 LEU 52 3HD1 LEU 52 9.626 1.326 -0.985 391 1HD2 LEU 52 1HD2 LEU 52 7.915 2.514 -3.323 392 2HD2 LEU 52 2HD2 LEU 52 9.535 2.984 -2.804 393 3HD2 LEU 52 3HD2 LEU 52 8.246 4.185 -2.864 394 H LYS 53 H LYS 53 7.552 1.956 2.380 395 HA LYS 53 HA LYS 53 7.778 4.380 3.829 396 1HB LYS 53 2HB LYS 53 8.021 2.154 4.858 397 2HB LYS 53 1HB LYS 53 9.515 1.906 3.967 398 1HG LYS 53 2HG LYS 53 10.557 3.759 5.149 399 2HG LYS 53 1HG LYS 53 9.049 4.074 6.010 400 1HD LYS 53 2HD LYS 53 10.658 1.520 6.172 401 2HD LYS 53 1HD LYS 53 10.660 2.809 7.378 402 1HE LYS 53 2HE LYS 53 8.321 2.433 7.855 403 2HE LYS 53 1HE LYS 53 8.207 1.255 6.546 404 1HZ LYS 53 1HZ LYS 53 8.414 0.211 8.731 405 2HZ LYS 53 2HZ LYS 53 9.917 0.954 8.954 406 3HZ LYS 53 3HZ LYS 53 9.711 -0.188 7.721 407 H GLY 54 H GLY 54 8.987 6.101 3.415 408 1HA GLY 54 2HA GLY 54 11.250 6.977 2.899 409 2HA GLY 54 1HA GLY 54 11.300 5.815 1.579 410 H SER 55 H SER 55 8.455 6.312 0.909 411 HA SER 55 HA SER 55 8.854 8.584 -0.835 412 1HB SER 55 2HB SER 55 6.452 6.777 -0.444 413 2HB SER 55 1HB SER 55 6.599 7.999 -1.704 414 HG SER 55 HG SER 55 8.174 6.832 -2.675 415 H LYS 56 H LYS 56 6.997 10.209 -1.073 416 HA LYS 56 HA LYS 56 6.904 11.784 1.233 417 1HB LYS 56 2HB LYS 56 5.371 13.230 0.028 418 2HB LYS 56 1HB LYS 56 6.659 12.685 -1.036 419 1HG LYS 56 2HG LYS 56 5.149 11.028 -2.022 420 2HG LYS 56 1HG LYS 56 3.856 11.576 -0.949 421 1HD LYS 56 2HD LYS 56 4.032 13.835 -1.953 422 2HD LYS 56 1HD LYS 56 5.251 13.214 -3.072 423 1HE LYS 56 2HE LYS 56 3.609 11.634 -3.976 424 2HE LYS 56 1HE LYS 56 2.398 12.246 -2.848 425 1HZ LYS 56 1HZ LYS 56 2.102 13.256 -4.992 426 2HZ LYS 56 2HZ LYS 56 3.710 13.781 -5.025 427 3HZ LYS 56 3HZ LYS 56 2.630 14.435 -3.899 428 H ALA 57 H ALA 57 4.708 9.268 0.206 429 HA ALA 57 HA ALA 57 2.496 9.949 1.843 430 1HB ALA 57 1HB ALA 57 2.314 8.363 -0.003 431 2HB ALA 57 2HB ALA 57 1.785 7.624 1.508 432 3HB ALA 57 3HB ALA 57 3.373 7.237 0.844 433 H ASP 58 H ASP 58 5.464 8.190 2.447 434 HA ASP 58 HA ASP 58 4.751 7.255 5.071 435 1HB ASP 58 2HB ASP 58 6.353 6.038 3.698 436 2HB ASP 58 1HB ASP 58 7.404 7.444 3.613 437 H ALA 59 H ALA 59 5.457 10.294 3.914 438 HA ALA 59 HA ALA 59 7.178 11.252 6.015 439 1HB ALA 59 1HB ALA 59 6.910 13.433 4.972 440 2HB ALA 59 2HB ALA 59 5.610 12.805 3.957 441 3HB ALA 59 3HB ALA 59 7.255 12.200 3.761 442 H LEU 60 H LEU 60 4.705 10.079 7.012 443 HA LEU 60 HA LEU 60 2.916 12.057 7.935 444 1HB LEU 60 2HB LEU 60 2.435 10.352 9.781 445 2HB LEU 60 1HB LEU 60 2.143 9.862 8.125 446 HG LEU 60 HG LEU 60 4.403 8.689 8.192 447 1HD1 LEU 60 1HD1 LEU 60 5.371 9.821 10.115 448 2HD1 LEU 60 2HD1 LEU 60 5.277 8.084 10.400 449 3HD1 LEU 60 3HD1 LEU 60 4.109 9.168 11.158 450 1HD2 LEU 60 1HD2 LEU 60 2.277 7.488 8.335 451 2HD2 LEU 60 2HD2 LEU 60 2.259 7.716 10.086 452 3HD2 LEU 60 3HD2 LEU 60 3.512 6.727 9.333 453 H GLU 61 H GLU 61 2.686 12.642 10.333 454 HA GLU 61 HA GLU 61 3.406 14.099 11.908 455 1HB GLU 61 2HB GLU 61 5.056 13.295 13.479 456 2HB GLU 61 1HB GLU 61 4.045 11.957 12.963 457 1HG GLU 61 2HG GLU 61 5.780 11.052 11.613 458 2HG GLU 61 1HG GLU 61 6.761 12.503 11.785 459 H HIS 62 H HIS 62 4.213 16.083 11.702 460 HA HIS 62 HA HIS 62 6.508 16.571 10.002 461 1HB HIS 62 2HB HIS 62 4.439 18.062 10.127 462 2HB HIS 62 1HB HIS 62 5.056 18.630 11.678 463 HD1 HIS 62 HD1 HIS 62 7.294 20.010 11.619 464 HD2 HIS 62 HD2 HIS 62 5.710 19.114 7.884 465 HE1 HIS 62 HE1 HIS 62 8.513 21.485 10.000 466 HE2 HIS 62 HE2 HIS 62 7.426 21.049 7.782 467 H HIS 63 H HIS 63 7.174 14.991 12.195 468 HA HIS 63 HA HIS 63 8.585 16.710 14.097 469 1HB HIS 63 2HB HIS 63 7.218 14.791 14.913 470 2HB HIS 63 1HB HIS 63 8.280 13.693 14.047 471 HD1 HIS 63 HD1 HIS 63 10.124 12.748 15.390 472 HD2 HIS 63 HD2 HIS 63 8.741 16.326 16.982 473 HE1 HIS 63 HE1 HIS 63 11.357 13.039 17.549 474 HE2 HIS 63 HE2 HIS 63 10.630 15.284 18.416 475 H HIS 64 H HIS 64 9.237 15.910 11.133 476 HA HIS 64 HA HIS 64 11.072 15.734 9.828 477 1HB HIS 64 2HB HIS 64 12.654 15.973 12.400 478 2HB HIS 64 1HB HIS 64 13.325 16.085 10.775 479 HD1 HIS 64 HD1 HIS 64 11.466 18.003 13.333 480 HD2 HIS 64 HD2 HIS 64 12.681 18.504 9.398 481 HE1 HIS 64 HE1 HIS 64 11.089 20.427 12.827 482 HE2 HIS 64 HE2 HIS 64 11.968 20.739 10.491 483 H HIS 65 H HIS 65 12.076 14.042 8.854 484 HA HIS 65 HA HIS 65 11.914 11.466 10.268 485 1HB HIS 65 2HB HIS 65 11.821 12.194 7.346 486 2HB HIS 65 1HB HIS 65 12.109 10.539 7.870 487 HD1 HIS 65 HD1 HIS 65 10.090 9.168 8.408 488 HD2 HIS 65 HD2 HIS 65 9.239 13.227 8.221 489 HE1 HIS 65 HE1 HIS 65 7.599 9.340 8.598 490 HE2 HIS 65 HE2 HIS 65 7.138 11.804 8.665 491 H HIS 66 H HIS 66 13.490 9.782 9.115 492 HA HIS 66 HA HIS 66 16.101 10.517 10.005 493 1HB HIS 66 2HB HIS 66 15.235 8.048 8.476 494 2HB HIS 66 1HB HIS 66 16.738 8.239 9.382 495 HD1 HIS 66 HD1 HIS 66 13.848 6.452 9.761 496 HD2 HIS 66 HD2 HIS 66 15.679 9.238 12.243 497 HE1 HIS 66 HE1 HIS 66 12.963 5.989 12.057 498 HE2 HIS 66 HE2 HIS 66 13.930 7.804 13.495 499 H HIS 67 H HIS 67 16.938 12.144 8.775 500 HA HIS 67 HA HIS 67 17.003 11.915 5.866 501 1HB HIS 67 2HB HIS 67 18.011 14.250 6.025 502 2HB HIS 67 1HB HIS 67 16.359 14.075 6.600 503 HD1 HIS 67 HD1 HIS 67 15.955 14.296 9.161 504 HD2 HIS 67 HD2 HIS 67 19.886 14.977 7.983 505 HE1 HIS 67 HE1 HIS 67 17.088 15.326 11.146 506 HE2 HIS 67 HE2 HIS 67 19.500 15.528 10.476 Start of MODEL 7 1 1H MET 1 1H MET 1 -22.996 4.677 5.658 2 2H MET 1 2H MET 1 -22.392 6.090 4.952 3 3H MET 1 3H MET 1 -22.731 6.050 6.609 4 HA MET 1 HA MET 1 -20.358 5.924 6.177 5 1HB MET 1 2HB MET 1 -19.903 3.933 7.570 6 2HB MET 1 1HB MET 1 -21.226 4.902 8.205 7 1HG MET 1 2HG MET 1 -22.842 3.330 7.288 8 2HG MET 1 1HG MET 1 -21.535 2.374 6.591 9 1HE MET 1 1HE MET 1 -21.545 4.155 10.117 10 2HE MET 1 2HE MET 1 -22.205 2.874 11.137 11 3HE MET 1 3HE MET 1 -23.216 3.632 9.905 12 H THR 2 H THR 2 -18.578 4.900 5.250 13 HA THR 2 HA THR 2 -19.134 2.751 3.284 14 HB THR 2 HB THR 2 -16.711 4.540 3.081 15 HG1 THR 2 HG1 THR 2 -19.248 5.106 1.877 16 1HG2 THR 2 1HG2 THR 2 -18.355 3.077 1.000 17 2HG2 THR 2 2HG2 THR 2 -16.817 2.529 1.669 18 3HG2 THR 2 3HG2 THR 2 -16.882 3.998 0.696 19 H ILE 3 H ILE 3 -18.121 2.988 6.255 20 HA ILE 3 HA ILE 3 -16.765 1.842 7.658 21 HB ILE 3 HB ILE 3 -15.854 0.312 5.209 22 1HG1 ILE 3 2HG1 ILE 3 -18.234 -0.005 5.710 23 2HG1 ILE 3 1HG1 ILE 3 -17.332 -1.474 6.063 24 1HG2 ILE 3 1HG2 ILE 3 -14.143 0.196 6.924 25 2HG2 ILE 3 2HG2 ILE 3 -14.975 -1.355 6.809 26 3HG2 ILE 3 3HG2 ILE 3 -15.344 -0.252 8.134 27 1HD1 ILE 3 1HD1 ILE 3 -18.316 0.539 8.077 28 2HD1 ILE 3 2HD1 ILE 3 -17.367 -0.901 8.451 29 3HD1 ILE 3 3HD1 ILE 3 -18.986 -1.062 7.772 30 H GLN 4 H GLN 4 -15.165 2.809 4.656 31 HA GLN 4 HA GLN 4 -13.351 4.050 4.184 32 1HB GLN 4 2HB GLN 4 -13.029 6.052 5.416 33 2HB GLN 4 1HB GLN 4 -14.744 5.685 5.489 34 1HG GLN 4 2HG GLN 4 -14.416 4.775 7.769 35 2HG GLN 4 1HG GLN 4 -12.720 5.242 7.679 36 1HE2 GLN 4 1HE2 GLN 4 -15.984 6.379 7.993 37 2HE2 GLN 4 2HE2 GLN 4 -15.584 7.993 8.452 38 H ALA 5 H ALA 5 -12.866 1.515 5.663 39 HA ALA 5 HA ALA 5 -10.175 2.138 6.724 40 1HB ALA 5 1HB ALA 5 -11.655 1.213 8.444 41 2HB ALA 5 2HB ALA 5 -10.331 0.106 8.074 42 3HB ALA 5 3HB ALA 5 -11.946 -0.208 7.433 43 HA PRO 6 HA PRO 6 -9.601 -0.340 2.882 44 1HB PRO 6 2HB PRO 6 -7.878 1.247 1.612 45 2HB PRO 6 1HB PRO 6 -9.582 1.699 1.757 46 1HG PRO 6 2HG PRO 6 -7.223 2.676 3.320 47 2HG PRO 6 1HG PRO 6 -8.607 3.588 2.696 48 1HD PRO 6 2HD PRO 6 -8.335 2.652 5.311 49 2HD PRO 6 1HD PRO 6 -9.862 3.149 4.551 50 H GLU 7 H GLU 7 -8.137 -0.680 5.468 51 HA GLU 7 HA GLU 7 -6.294 -1.683 6.329 52 1HB GLU 7 2HB GLU 7 -7.101 -3.555 5.063 53 2HB GLU 7 1HB GLU 7 -6.355 -2.950 3.588 54 1HG GLU 7 2HG GLU 7 -4.162 -3.403 4.416 55 2HG GLU 7 1HG GLU 7 -4.782 -3.750 6.027 56 H THR 8 H THR 8 -4.701 -0.275 6.792 57 HA THR 8 HA THR 8 -2.896 0.734 4.743 58 HB THR 8 HB THR 8 -2.770 1.043 7.760 59 HG1 THR 8 HG1 THR 8 -3.698 3.056 7.408 60 1HG2 THR 8 1HG2 THR 8 -1.260 2.520 5.591 61 2HG2 THR 8 2HG2 THR 8 -0.572 1.359 6.727 62 3HG2 THR 8 3HG2 THR 8 -1.210 2.893 7.315 63 H LYS 9 H LYS 9 -1.273 -0.553 3.994 64 HA LYS 9 HA LYS 9 0.181 -2.205 5.973 65 1HB LYS 9 2HB LYS 9 -0.677 -2.880 3.175 66 2HB LYS 9 1HB LYS 9 0.779 -3.615 3.833 67 1HG LYS 9 2HG LYS 9 -0.465 -4.602 5.643 68 2HG LYS 9 1HG LYS 9 -1.929 -3.751 5.155 69 1HD LYS 9 2HD LYS 9 -2.098 -5.043 3.141 70 2HD LYS 9 1HD LYS 9 -0.504 -5.753 3.394 71 1HE LYS 9 2HE LYS 9 -1.259 -7.097 5.169 72 2HE LYS 9 1HE LYS 9 -2.712 -6.131 5.401 73 1HZ LYS 9 1HZ LYS 9 -3.198 -8.253 4.349 74 2HZ LYS 9 2HZ LYS 9 -2.173 -7.881 3.059 75 3HZ LYS 9 3HZ LYS 9 -3.574 -6.967 3.319 76 H ILE 10 H ILE 10 1.860 -0.908 6.435 77 HA ILE 10 HA ILE 10 3.300 0.514 4.350 78 HB ILE 10 HB ILE 10 3.883 0.356 7.319 79 1HG1 ILE 10 2HG1 ILE 10 2.437 2.498 5.724 80 2HG1 ILE 10 1HG1 ILE 10 1.680 1.374 6.848 81 1HG2 ILE 10 1HG2 ILE 10 5.859 0.966 6.036 82 2HG2 ILE 10 2HG2 ILE 10 5.260 2.366 6.922 83 3HG2 ILE 10 3HG2 ILE 10 4.950 2.222 5.192 84 1HD1 ILE 10 1HD1 ILE 10 3.709 3.483 7.564 85 2HD1 ILE 10 2HD1 ILE 10 2.937 2.364 8.688 86 3HD1 ILE 10 3HD1 ILE 10 1.969 3.571 7.841 87 H VAL 11 H VAL 11 5.084 -0.176 3.375 88 HA VAL 11 HA VAL 11 6.601 -2.441 4.528 89 HB VAL 11 HB VAL 11 7.033 -3.219 2.209 90 1HG1 VAL 11 1HG1 VAL 11 5.250 -4.259 3.498 91 2HG1 VAL 11 2HG1 VAL 11 4.793 -4.162 1.797 92 3HG1 VAL 11 3HG1 VAL 11 4.110 -3.027 2.962 93 1HG2 VAL 11 1HG2 VAL 11 6.702 -1.068 1.068 94 2HG2 VAL 11 2HG2 VAL 11 4.976 -1.142 1.428 95 3HG2 VAL 11 3HG2 VAL 11 5.707 -2.337 0.356 96 H ASP 12 H ASP 12 8.854 -2.604 3.696 97 HA ASP 12 HA ASP 12 10.086 0.034 3.597 98 1HB ASP 12 2HB ASP 12 12.176 -1.110 4.036 99 2HB ASP 12 1HB ASP 12 10.945 -1.726 5.134 100 H LYS 13 H LYS 13 9.252 -2.468 1.409 101 HA LYS 13 HA LYS 13 10.814 -1.173 -0.714 102 1HB LYS 13 2HB LYS 13 11.027 -3.577 -1.695 103 2HB LYS 13 1HB LYS 13 12.129 -3.056 -0.427 104 1HG LYS 13 2HG LYS 13 10.692 -4.194 1.239 105 2HG LYS 13 1HG LYS 13 9.689 -4.794 -0.083 106 1HD LYS 13 2HD LYS 13 11.450 -6.123 -0.948 107 2HD LYS 13 1HD LYS 13 12.657 -5.308 0.051 108 1HE LYS 13 2HE LYS 13 10.413 -7.030 1.118 109 2HE LYS 13 1HE LYS 13 12.069 -7.579 0.868 110 1HZ LYS 13 1HZ LYS 13 12.813 -5.892 2.442 111 2HZ LYS 13 2HZ LYS 13 11.717 -6.958 3.157 112 3HZ LYS 13 3HZ LYS 13 11.214 -5.405 2.707 113 H SER 14 H SER 14 9.947 -1.348 -2.848 114 HA SER 14 HA SER 14 7.184 -0.713 -2.738 115 1HB SER 14 2HB SER 14 7.454 -0.437 -5.263 116 2HB SER 14 1HB SER 14 8.454 0.571 -4.234 117 HG SER 14 HG SER 14 9.767 -0.281 -5.797 118 H ARG 15 H ARG 15 8.816 -3.646 -3.890 119 HA ARG 15 HA ARG 15 6.468 -4.602 -5.247 120 1HB ARG 15 2HB ARG 15 9.081 -5.891 -4.500 121 2HB ARG 15 1HB ARG 15 7.753 -6.845 -5.150 122 1HG ARG 15 2HG ARG 15 7.709 -5.399 -7.143 123 2HG ARG 15 1HG ARG 15 9.086 -4.501 -6.505 124 1HD ARG 15 2HD ARG 15 10.516 -6.390 -6.695 125 2HD ARG 15 1HD ARG 15 9.157 -7.473 -6.993 126 HE ARG 15 HE ARG 15 9.148 -5.565 -9.016 127 1HH1 ARG 15 1HH1 ARG 15 11.196 -8.102 -7.898 128 2HH1 ARG 15 2HH1 ARG 15 11.817 -8.436 -9.474 129 1HH2 ARG 15 1HH2 ARG 15 9.924 -6.026 -11.030 130 2HH2 ARG 15 2HH2 ARG 15 11.098 -7.282 -11.231 131 H VAL 16 H VAL 16 4.688 -4.913 -4.105 132 HA VAL 16 HA VAL 16 4.842 -6.470 -1.589 133 HB VAL 16 HB VAL 16 2.679 -4.494 -2.355 134 1HG1 VAL 16 1HG1 VAL 16 3.260 -5.877 0.271 135 2HG1 VAL 16 2HG1 VAL 16 1.926 -6.245 -0.822 136 3HG1 VAL 16 3HG1 VAL 16 1.991 -4.682 -0.010 137 1HG2 VAL 16 1HG2 VAL 16 3.667 -2.984 -0.694 138 2HG2 VAL 16 2HG2 VAL 16 4.778 -3.309 -2.023 139 3HG2 VAL 16 3HG2 VAL 16 5.009 -4.110 -0.469 140 H ALA 17 H ALA 17 3.977 -8.465 -1.733 141 HA ALA 17 HA ALA 17 2.197 -9.190 -3.897 142 1HB ALA 17 1HB ALA 17 2.274 -11.435 -2.943 143 2HB ALA 17 2HB ALA 17 3.108 -10.815 -1.519 144 3HB ALA 17 3HB ALA 17 3.898 -10.762 -3.094 145 H CYS 18 H CYS 18 0.095 -8.551 -3.787 146 HA CYS 18 HA CYS 18 -1.264 -7.959 -1.365 147 1HB CYS 18 2HB CYS 18 -3.256 -7.673 -2.694 148 2HB CYS 18 1HB CYS 18 -1.896 -6.991 -3.575 149 HG CYS 18 HG CYS 18 -2.370 -10.144 -4.452 150 H ASP 19 H ASP 19 -1.567 -9.486 0.112 151 HA ASP 19 HA ASP 19 -1.872 -12.236 -0.444 152 1HB ASP 19 2HB ASP 19 -2.524 -12.307 2.053 153 2HB ASP 19 1HB ASP 19 -0.909 -11.755 1.623 154 H GLY 20 H GLY 20 -4.345 -10.623 1.575 155 1HA GLY 20 2HA GLY 20 -6.501 -10.537 -0.084 156 2HA GLY 20 1HA GLY 20 -6.390 -12.241 0.317 157 H GLY 21 H GLY 21 -8.682 -11.095 0.971 158 1HA GLY 21 2HA GLY 21 -8.745 -10.017 3.630 159 2HA GLY 21 1HA GLY 21 -10.119 -10.628 2.722 160 H GLU 22 H GLU 22 -10.201 -13.055 2.521 161 HA GLU 22 HA GLU 22 -8.823 -14.687 4.418 162 1HB GLU 22 2HB GLU 22 -10.336 -13.605 5.982 163 2HB GLU 22 1HB GLU 22 -11.718 -13.988 4.964 164 1HG GLU 22 2HG GLU 22 -11.386 -16.370 5.392 165 2HG GLU 22 1HG GLU 22 -9.979 -15.997 6.389 166 H GLY 23 H GLY 23 -8.746 -16.695 3.619 167 1HA GLY 23 2HA GLY 23 -9.027 -18.406 2.092 168 2HA GLY 23 1HA GLY 23 -10.644 -18.404 2.765 169 H ALA 24 H ALA 24 -12.349 -17.597 1.541 170 HA ALA 24 HA ALA 24 -12.160 -17.899 -1.250 171 1HB ALA 24 1HB ALA 24 -14.336 -16.540 0.345 172 2HB ALA 24 2HB ALA 24 -14.227 -18.268 -0.005 173 3HB ALA 24 3HB ALA 24 -14.476 -17.113 -1.315 174 H LEU 25 H LEU 25 -11.834 -15.069 0.752 175 HA LEU 25 HA LEU 25 -11.876 -13.265 -1.554 176 1HB LEU 25 2HB LEU 25 -11.613 -12.667 1.400 177 2HB LEU 25 1HB LEU 25 -11.782 -11.469 0.126 178 HG LEU 25 HG LEU 25 -13.868 -13.526 0.900 179 1HD1 LEU 25 1HD1 LEU 25 -13.622 -11.754 2.564 180 2HD1 LEU 25 2HD1 LEU 25 -15.161 -11.632 1.712 181 3HD1 LEU 25 3HD1 LEU 25 -13.838 -10.534 1.308 182 1HD2 LEU 25 1HD2 LEU 25 -13.980 -11.314 -1.157 183 2HD2 LEU 25 2HD2 LEU 25 -15.335 -12.329 -0.661 184 3HD2 LEU 25 3HD2 LEU 25 -13.956 -13.049 -1.484 185 H GLY 26 H GLY 26 -9.656 -15.248 -0.899 186 1HA GLY 26 2HA GLY 26 -7.336 -13.591 -0.391 187 2HA GLY 26 1HA GLY 26 -7.336 -15.287 -0.849 188 H HIS 27 H HIS 27 -5.423 -13.898 -2.041 189 HA HIS 27 HA HIS 27 -6.447 -13.460 -4.779 190 1HB HIS 27 2HB HIS 27 -4.127 -11.927 -3.587 191 2HB HIS 27 1HB HIS 27 -4.947 -11.623 -5.116 192 HD1 HIS 27 HD1 HIS 27 -7.888 -11.740 -3.976 193 HD2 HIS 27 HD2 HIS 27 -4.754 -9.555 -2.336 194 HE1 HIS 27 HE1 HIS 27 -8.966 -9.943 -2.610 195 HE2 HIS 27 HE2 HIS 27 -7.064 -8.780 -1.461 196 HA PRO 28 HA PRO 28 -3.540 -16.620 -5.836 197 1HB PRO 28 2HB PRO 28 -3.525 -16.393 -8.518 198 2HB PRO 28 1HB PRO 28 -4.965 -16.916 -7.636 199 1HG PRO 28 2HG PRO 28 -4.302 -14.194 -8.721 200 2HG PRO 28 1HG PRO 28 -5.822 -15.101 -8.838 201 1HD PRO 28 2HD PRO 28 -5.401 -13.140 -6.989 202 2HD PRO 28 1HD PRO 28 -6.481 -14.521 -6.707 203 H ARG 29 H ARG 29 -2.061 -14.475 -4.836 204 HA ARG 29 HA ARG 29 -0.045 -13.634 -4.728 205 1HB ARG 29 2HB ARG 29 0.537 -16.037 -5.158 206 2HB ARG 29 1HB ARG 29 0.763 -15.603 -6.847 207 1HG ARG 29 2HG ARG 29 2.885 -15.565 -5.725 208 2HG ARG 29 1HG ARG 29 2.438 -13.920 -6.156 209 1HD ARG 29 2HD ARG 29 3.131 -13.656 -3.973 210 2HD ARG 29 1HD ARG 29 1.411 -13.862 -3.764 211 HE ARG 29 HE ARG 29 1.889 -16.200 -3.161 212 1HH1 ARG 29 1HH1 ARG 29 4.465 -13.923 -2.970 213 2HH1 ARG 29 2HH1 ARG 29 5.308 -14.818 -1.757 214 1HH2 ARG 29 1HH2 ARG 29 2.998 -17.335 -1.592 215 2HH2 ARG 29 2HH2 ARG 29 4.497 -16.704 -0.999 216 H VAL 30 H VAL 30 -0.657 -11.713 -5.480 217 HA VAL 30 HA VAL 30 0.281 -11.003 -8.197 218 HB VAL 30 HB VAL 30 -1.827 -9.543 -6.577 219 1HG1 VAL 30 1HG1 VAL 30 -0.560 -8.061 -8.051 220 2HG1 VAL 30 2HG1 VAL 30 -2.210 -8.265 -8.638 221 3HG1 VAL 30 3HG1 VAL 30 -0.882 -9.126 -9.419 222 1HG2 VAL 30 1HG2 VAL 30 -2.145 -11.349 -8.981 223 2HG2 VAL 30 2HG2 VAL 30 -3.427 -10.385 -8.249 224 3HG2 VAL 30 3HG2 VAL 30 -2.679 -11.694 -7.336 225 H TRP 31 H TRP 31 2.180 -9.968 -8.116 226 HA TRP 31 HA TRP 31 2.980 -8.526 -5.703 227 1HB TRP 31 2HB TRP 31 4.507 -9.284 -8.208 228 2HB TRP 31 1HB TRP 31 5.205 -8.381 -6.868 229 HD1 TRP 31 HD TRP 31 3.872 -11.896 -7.720 230 HE1 TRP 31 HE1 TRP 31 4.835 -13.564 -6.009 231 HE3 TRP 31 HE3 TRP 31 6.162 -8.583 -4.569 232 HZ2 TRP 31 HZ2 TRP 31 6.366 -13.480 -3.645 233 HZ3 TRP 31 HZ3 TRP 31 7.359 -9.461 -2.605 234 HH2 TRP 31 HH TRP 31 7.458 -11.862 -2.154 235 H LEU 32 H LEU 32 2.125 -6.520 -5.621 236 HA LEU 32 HA LEU 32 1.872 -4.853 -7.976 237 1HB LEU 32 2HB LEU 32 1.278 -4.328 -5.058 238 2HB LEU 32 1HB LEU 32 1.032 -3.143 -6.326 239 HG LEU 32 HG LEU 32 -0.592 -4.724 -7.407 240 1HD1 LEU 32 1HD1 LEU 32 -1.507 -6.557 -6.100 241 2HD1 LEU 32 2HD1 LEU 32 -0.336 -6.255 -4.818 242 3HD1 LEU 32 3HD1 LEU 32 0.212 -6.808 -6.400 243 1HD2 LEU 32 1HD2 LEU 32 -2.409 -4.281 -5.801 244 2HD2 LEU 32 2HD2 LEU 32 -1.382 -2.871 -6.053 245 3HD2 LEU 32 3HD2 LEU 32 -1.211 -3.833 -4.586 246 H GLN 33 H GLN 33 3.265 -3.350 -8.657 247 HA GLN 33 HA GLN 33 5.669 -2.735 -7.082 248 1HB GLN 33 2HB GLN 33 5.854 -3.392 -9.478 249 2HB GLN 33 1HB GLN 33 4.910 -1.982 -9.926 250 1HG GLN 33 2HG GLN 33 7.188 -1.482 -10.337 251 2HG GLN 33 1HG GLN 33 6.701 -0.556 -8.923 252 1HE2 GLN 33 1HE2 GLN 33 7.582 -1.057 -6.947 253 2HE2 GLN 33 2HE2 GLN 33 8.943 -2.101 -6.759 254 H ILE 34 H ILE 34 5.316 -1.177 -5.616 255 HA ILE 34 HA ILE 34 3.359 0.844 -5.808 256 HB ILE 34 HB ILE 34 5.809 0.703 -4.043 257 1HG1 ILE 34 2HG1 ILE 34 2.898 0.049 -3.495 258 2HG1 ILE 34 1HG1 ILE 34 4.187 -1.128 -3.710 259 1HG2 ILE 34 1HG2 ILE 34 4.698 2.387 -2.634 260 2HG2 ILE 34 2HG2 ILE 34 3.427 2.548 -3.845 261 3HG2 ILE 34 3HG2 ILE 34 5.084 3.015 -4.234 262 1HD1 ILE 34 1HD1 ILE 34 4.005 0.888 -1.483 263 2HD1 ILE 34 2HD1 ILE 34 5.276 -0.319 -1.690 264 3HD1 ILE 34 3HD1 ILE 34 3.619 -0.827 -1.369 265 HA PRO 35 HA PRO 35 5.581 3.658 -8.512 266 1HB PRO 35 2HB PRO 35 3.719 5.603 -8.600 267 2HB PRO 35 1HB PRO 35 3.489 4.057 -9.426 268 1HG PRO 35 2HG PRO 35 2.428 4.953 -6.765 269 2HG PRO 35 1HG PRO 35 1.568 4.141 -8.084 270 1HD PRO 35 2HD PRO 35 2.516 2.812 -5.913 271 2HD PRO 35 1HD PRO 35 2.418 2.064 -7.517 272 H GLU 36 H GLU 36 7.274 4.816 -7.760 273 HA GLU 36 HA GLU 36 7.381 5.947 -5.169 274 1HB GLU 36 2HB GLU 36 9.344 5.145 -6.494 275 2HB GLU 36 1HB GLU 36 9.183 6.563 -7.522 276 1HG GLU 36 2HG GLU 36 9.674 8.025 -5.664 277 2HG GLU 36 1HG GLU 36 9.686 6.659 -4.548 278 H ASP 37 H ASP 37 6.140 7.186 -8.120 279 HA ASP 37 HA ASP 37 6.352 9.962 -7.646 280 1HB ASP 37 2HB ASP 37 5.730 8.976 -9.832 281 2HB ASP 37 1HB ASP 37 4.193 8.452 -9.146 282 H THR 38 H THR 38 3.834 7.608 -6.758 283 HA THR 38 HA THR 38 2.385 9.651 -5.223 284 HB THR 38 HB THR 38 0.589 8.058 -5.003 285 HG1 THR 38 HG1 THR 38 0.853 5.912 -5.896 286 1HG2 THR 38 1HG2 THR 38 0.702 9.220 -7.158 287 2HG2 THR 38 2HG2 THR 38 0.044 7.595 -7.354 288 3HG2 THR 38 3HG2 THR 38 1.716 7.930 -7.807 289 H GLY 39 H GLY 39 3.633 6.351 -4.726 290 1HA GLY 39 2HA GLY 39 5.120 5.897 -2.854 291 2HA GLY 39 1HA GLY 39 4.205 7.058 -1.908 292 H TRP 40 H TRP 40 2.011 5.298 -3.680 293 HA TRP 40 HA TRP 40 1.816 3.025 -1.890 294 1HB TRP 40 2HB TRP 40 -0.436 3.597 -1.063 295 2HB TRP 40 1HB TRP 40 0.752 4.790 -0.551 296 HD1 TRP 40 HD TRP 40 0.612 7.236 -1.717 297 HE1 TRP 40 HE1 TRP 40 -1.349 8.463 -2.843 298 HE3 TRP 40 HE3 TRP 40 -2.515 3.252 -2.487 299 HZ2 TRP 40 HZ2 TRP 40 -3.885 7.831 -3.912 300 HZ3 TRP 40 HZ3 TRP 40 -4.691 3.654 -3.562 301 HH2 TRP 40 HH TRP 40 -5.360 5.898 -4.260 302 H VAL 41 H VAL 41 0.101 1.524 -2.514 303 HA VAL 41 HA VAL 41 -1.205 2.065 -5.090 304 HB VAL 41 HB VAL 41 0.867 0.824 -5.623 305 1HG1 VAL 41 1HG1 VAL 41 1.169 -1.491 -4.910 306 2HG1 VAL 41 2HG1 VAL 41 -0.289 -1.393 -3.922 307 3HG1 VAL 41 3HG1 VAL 41 1.117 -0.407 -3.517 308 1HG2 VAL 41 1HG2 VAL 41 -0.171 -0.975 -6.942 309 2HG2 VAL 41 2HG2 VAL 41 -1.084 0.530 -7.048 310 3HG2 VAL 41 3HG2 VAL 41 -1.665 -0.782 -6.021 311 H GLU 42 H GLU 42 -3.214 1.084 -5.321 312 HA GLU 42 HA GLU 42 -4.275 -0.090 -2.861 313 1HB GLU 42 2HB GLU 42 -6.518 0.254 -4.208 314 2HB GLU 42 1HB GLU 42 -5.732 1.587 -3.379 315 1HG GLU 42 2HG GLU 42 -6.497 2.292 -5.550 316 2HG GLU 42 1HG GLU 42 -4.740 2.325 -5.490 317 H CYS 43 H CYS 43 -5.656 -1.937 -2.889 318 HA CYS 43 HA CYS 43 -4.669 -4.059 -4.527 319 1HB CYS 43 2HB CYS 43 -5.353 -4.484 -2.227 320 2HB CYS 43 1HB CYS 43 -7.003 -3.990 -2.598 321 HG CYS 43 HG CYS 43 -5.405 -6.873 -3.404 322 HA PRO 44 HA PRO 44 -7.534 -3.394 -7.926 323 1HB PRO 44 2HB PRO 44 -6.530 -5.965 -8.951 324 2HB PRO 44 1HB PRO 44 -6.401 -4.351 -9.656 325 1HG PRO 44 2HG PRO 44 -4.267 -5.635 -8.623 326 2HG PRO 44 1HG PRO 44 -4.443 -3.871 -8.529 327 1HD PRO 44 2HD PRO 44 -4.970 -5.945 -6.420 328 2HD PRO 44 1HD PRO 44 -4.166 -4.364 -6.272 329 H TYR 45 H TYR 45 -7.627 -5.896 -5.647 330 HA TYR 45 HA TYR 45 -9.956 -7.212 -6.853 331 1HB TYR 45 2HB TYR 45 -8.229 -7.950 -4.484 332 2HB TYR 45 1HB TYR 45 -9.675 -8.839 -4.950 333 HD1 TYR 45 HD2 TYR 45 -6.210 -8.008 -5.926 334 HD2 TYR 45 HD1 TYR 45 -9.669 -10.319 -6.840 335 HE1 TYR 45 HE2 TYR 45 -4.879 -9.386 -7.469 336 HE2 TYR 45 HE1 TYR 45 -8.347 -11.701 -8.380 337 HH TYR 45 HH TYR 45 -6.278 -11.519 -9.706 338 H CYS 46 H CYS 46 -8.983 -5.610 -3.825 339 HA CYS 46 HA CYS 46 -11.846 -5.248 -3.203 340 1HB CYS 46 2HB CYS 46 -10.663 -6.855 -1.688 341 2HB CYS 46 1HB CYS 46 -9.629 -5.533 -1.160 342 HG CYS 46 HG CYS 46 -11.236 -4.536 0.594 343 H ASP 47 H ASP 47 -9.221 -3.795 -1.335 344 HA ASP 47 HA ASP 47 -9.096 -1.311 -2.695 345 1HB ASP 47 2HB ASP 47 -10.405 0.113 -1.211 346 2HB ASP 47 1HB ASP 47 -11.437 -1.135 -1.898 347 H CYS 48 H CYS 48 -7.528 -3.337 -1.020 348 HA CYS 48 HA CYS 48 -6.625 -2.097 1.351 349 1HB CYS 48 2HB CYS 48 -5.148 -4.103 -0.368 350 2HB CYS 48 1HB CYS 48 -4.837 -3.751 1.331 351 HG CYS 48 HG CYS 48 -6.504 -5.434 2.309 352 H LYS 49 H LYS 49 -5.062 -0.588 1.744 353 HA LYS 49 HA LYS 49 -3.672 0.540 -0.596 354 1HB LYS 49 2HB LYS 49 -5.106 2.072 0.735 355 2HB LYS 49 1HB LYS 49 -4.088 1.778 2.139 356 1HG LYS 49 2HG LYS 49 -2.186 2.774 1.010 357 2HG LYS 49 1HG LYS 49 -3.137 2.989 -0.455 358 1HD LYS 49 2HD LYS 49 -3.799 4.288 2.194 359 2HD LYS 49 1HD LYS 49 -2.858 5.065 0.922 360 1HE LYS 49 2HE LYS 49 -5.069 5.865 0.674 361 2HE LYS 49 1HE LYS 49 -4.840 4.681 -0.609 362 1HZ LYS 49 1HZ LYS 49 -6.995 4.478 0.513 363 2HZ LYS 49 2HZ LYS 49 -6.213 4.141 1.971 364 3HZ LYS 49 3HZ LYS 49 -6.070 3.073 0.667 365 H TYR 50 H TYR 50 -1.683 -0.212 -0.885 366 HA TYR 50 HA TYR 50 -0.060 -1.049 1.403 367 1HB TYR 50 2HB TYR 50 0.530 -1.356 -1.556 368 2HB TYR 50 1HB TYR 50 1.359 -2.159 -0.222 369 HD1 TYR 50 HD1 TYR 50 0.061 -3.826 1.186 370 HD2 TYR 50 HD2 TYR 50 -1.431 -2.304 -2.501 371 HE1 TYR 50 HE1 TYR 50 -1.542 -5.687 1.070 372 HE2 TYR 50 HE2 TYR 50 -3.038 -4.159 -2.623 373 HH TYR 50 HH TYR 50 -3.708 -6.186 0.022 374 H VAL 51 H VAL 51 0.989 0.600 2.332 375 HA VAL 51 HA VAL 51 1.913 2.877 0.725 376 HB VAL 51 HB VAL 51 1.925 2.510 3.735 377 1HG1 VAL 51 1HG1 VAL 51 3.588 4.140 2.987 378 2HG1 VAL 51 2HG1 VAL 51 2.259 4.936 3.829 379 3HG1 VAL 51 3HG1 VAL 51 2.348 4.997 2.069 380 1HG2 VAL 51 1HG2 VAL 51 -0.047 3.978 3.733 381 2HG2 VAL 51 2HG2 VAL 51 -0.351 2.492 2.831 382 3HG2 VAL 51 3HG2 VAL 51 -0.029 3.998 1.967 383 H LEU 52 H LEU 52 4.009 3.422 0.378 384 HA LEU 52 HA LEU 52 6.097 1.542 1.239 385 1HB LEU 52 2HB LEU 52 5.915 1.961 -1.150 386 2HB LEU 52 1HB LEU 52 6.062 3.687 -0.888 387 HG LEU 52 HG LEU 52 8.385 3.379 -0.124 388 1HD1 LEU 52 1HD1 LEU 52 7.940 0.476 -0.814 389 2HD1 LEU 52 2HD1 LEU 52 8.196 1.140 0.800 390 3HD1 LEU 52 3HD1 LEU 52 9.488 1.212 -0.396 391 1HD2 LEU 52 1HD2 LEU 52 9.355 2.815 -2.294 392 2HD2 LEU 52 2HD2 LEU 52 7.933 3.838 -2.487 393 3HD2 LEU 52 3HD2 LEU 52 7.824 2.107 -2.809 394 H LYS 53 H LYS 53 7.616 2.088 2.711 395 HA LYS 53 HA LYS 53 7.523 4.506 4.167 396 1HB LYS 53 2HB LYS 53 8.397 2.393 5.109 397 2HB LYS 53 1HB LYS 53 9.771 2.476 4.010 398 1HG LYS 53 2HG LYS 53 10.324 4.709 5.093 399 2HG LYS 53 1HG LYS 53 9.129 4.294 6.322 400 1HD LYS 53 2HD LYS 53 11.599 2.689 5.628 401 2HD LYS 53 1HD LYS 53 11.401 3.727 7.040 402 1HE LYS 53 2HE LYS 53 9.519 2.291 7.779 403 2HE LYS 53 1HE LYS 53 9.842 1.219 6.412 404 1HZ LYS 53 1HZ LYS 53 10.871 0.414 8.444 405 2HZ LYS 53 2HZ LYS 53 11.752 1.849 8.599 406 3HZ LYS 53 3HZ LYS 53 12.050 0.811 7.297 407 H GLY 54 H GLY 54 8.805 6.356 4.126 408 1HA GLY 54 2HA GLY 54 10.531 7.776 3.502 409 2HA GLY 54 1HA GLY 54 11.163 6.517 2.457 410 H SER 55 H SER 55 8.182 6.519 1.391 411 HA SER 55 HA SER 55 8.801 8.265 -0.849 412 1HB SER 55 2HB SER 55 6.920 7.259 -1.951 413 2HB SER 55 1HB SER 55 7.771 5.965 -1.105 414 HG SER 55 HG SER 55 6.083 5.671 0.128 415 H LYS 56 H LYS 56 6.653 9.422 -1.767 416 HA LYS 56 HA LYS 56 6.142 11.580 -0.030 417 1HB LYS 56 2HB LYS 56 4.741 10.752 -2.576 418 2HB LYS 56 1HB LYS 56 4.435 12.268 -1.733 419 1HG LYS 56 2HG LYS 56 6.896 12.756 -1.967 420 2HG LYS 56 1HG LYS 56 6.986 11.370 -3.051 421 1HD LYS 56 2HD LYS 56 5.446 12.402 -4.592 422 2HD LYS 56 1HD LYS 56 5.138 13.725 -3.466 423 1HE LYS 56 2HE LYS 56 7.766 13.111 -4.823 424 2HE LYS 56 1HE LYS 56 6.671 14.431 -5.228 425 1HZ LYS 56 1HZ LYS 56 8.084 14.091 -2.637 426 2HZ LYS 56 2HZ LYS 56 7.031 15.355 -3.022 427 3HZ LYS 56 3HZ LYS 56 8.498 15.192 -3.852 428 H ALA 57 H ALA 57 4.408 8.585 -0.521 429 HA ALA 57 HA ALA 57 1.993 9.355 0.798 430 1HB ALA 57 1HB ALA 57 2.094 7.393 -0.653 431 2HB ALA 57 2HB ALA 57 1.546 6.953 0.965 432 3HB ALA 57 3HB ALA 57 3.203 6.610 0.470 433 H ASP 58 H ASP 58 5.115 8.288 1.870 434 HA ASP 58 HA ASP 58 4.280 8.025 4.652 435 1HB ASP 58 2HB ASP 58 5.892 6.422 3.773 436 2HB ASP 58 1HB ASP 58 6.970 7.720 3.284 437 H ALA 59 H ALA 59 5.634 10.383 2.521 438 HA ALA 59 HA ALA 59 6.746 12.049 4.619 439 1HB ALA 59 1HB ALA 59 7.361 13.571 2.802 440 2HB ALA 59 2HB ALA 59 6.451 12.582 1.661 441 3HB ALA 59 3HB ALA 59 7.873 11.918 2.459 442 H LEU 60 H LEU 60 3.703 11.797 2.941 443 HA LEU 60 HA LEU 60 2.867 14.498 3.423 444 1HB LEU 60 2HB LEU 60 0.613 13.712 2.750 445 2HB LEU 60 1HB LEU 60 1.867 13.374 1.579 446 HG LEU 60 HG LEU 60 1.914 10.995 2.505 447 1HD1 LEU 60 1HD1 LEU 60 0.761 11.353 4.611 448 2HD1 LEU 60 2HD1 LEU 60 -0.128 10.206 3.613 449 3HD1 LEU 60 3HD1 LEU 60 -0.691 11.871 3.753 450 1HD2 LEU 60 1HD2 LEU 60 -0.001 10.309 1.161 451 2HD2 LEU 60 2HD2 LEU 60 0.914 11.582 0.360 452 3HD2 LEU 60 3HD2 LEU 60 -0.612 11.964 1.163 453 H GLU 61 H GLU 61 0.713 14.867 4.625 454 HA GLU 61 HA GLU 61 -0.414 15.052 6.583 455 1HB GLU 61 2HB GLU 61 -0.775 12.594 6.327 456 2HB GLU 61 1HB GLU 61 0.676 12.314 7.280 457 1HG GLU 61 2HG GLU 61 -1.342 12.063 8.624 458 2HG GLU 61 1HG GLU 61 -0.340 13.390 9.206 459 H HIS 62 H HIS 62 2.619 13.352 7.456 460 HA HIS 62 HA HIS 62 3.195 15.002 9.694 461 1HB HIS 62 2HB HIS 62 4.213 12.825 9.608 462 2HB HIS 62 1HB HIS 62 4.880 13.128 8.009 463 HD1 HIS 62 HD1 HIS 62 5.619 13.518 11.621 464 HD2 HIS 62 HD2 HIS 62 7.188 14.824 7.993 465 HE1 HIS 62 HE1 HIS 62 7.920 14.387 12.146 466 HE2 HIS 62 HE2 HIS 62 8.852 15.165 9.939 467 H HIS 63 H HIS 63 3.276 17.170 9.272 468 HA HIS 63 HA HIS 63 4.020 18.314 6.871 469 1HB HIS 63 2HB HIS 63 4.375 20.443 8.203 470 2HB HIS 63 1HB HIS 63 2.813 19.667 8.416 471 HD1 HIS 63 HD1 HIS 63 2.181 18.951 10.767 472 HD2 HIS 63 HD2 HIS 63 6.127 20.224 10.465 473 HE1 HIS 63 HE1 HIS 63 3.012 19.134 13.128 474 HE2 HIS 63 HE2 HIS 63 5.430 19.790 12.918 475 H HIS 64 H HIS 64 5.896 18.387 5.821 476 HA HIS 64 HA HIS 64 8.211 17.190 6.871 477 1HB HIS 64 2HB HIS 64 7.590 17.202 4.462 478 2HB HIS 64 1HB HIS 64 8.008 18.911 4.387 479 HD1 HIS 64 HD1 HIS 64 9.513 15.509 4.415 480 HD2 HIS 64 HD2 HIS 64 10.788 19.459 4.534 481 HE1 HIS 64 HE1 HIS 64 11.973 15.434 3.957 482 HE2 HIS 64 HE2 HIS 64 12.746 17.789 4.362 483 H HIS 65 H HIS 65 7.178 20.485 7.056 484 HA HIS 65 HA HIS 65 9.576 21.841 7.309 485 1HB HIS 65 2HB HIS 65 6.955 22.234 8.751 486 2HB HIS 65 1HB HIS 65 8.323 23.325 8.967 487 HD1 HIS 65 HD1 HIS 65 9.285 23.471 6.031 488 HD2 HIS 65 HD2 HIS 65 5.319 23.848 7.221 489 HE1 HIS 65 HE1 HIS 65 8.153 24.759 4.200 490 HE2 HIS 65 HE2 HIS 65 5.744 24.909 4.898 491 H HIS 66 H HIS 66 11.154 22.002 8.779 492 HA HIS 66 HA HIS 66 12.565 21.382 10.442 493 1HB HIS 66 2HB HIS 66 10.884 21.519 12.163 494 2HB HIS 66 1HB HIS 66 10.159 19.999 11.652 495 HD1 HIS 66 HD1 HIS 66 13.381 21.286 13.201 496 HD2 HIS 66 HD2 HIS 66 11.140 17.792 12.918 497 HE1 HIS 66 HE1 HIS 66 14.499 19.640 14.733 498 HE2 HIS 66 HE2 HIS 66 13.143 17.533 14.535 499 H HIS 67 H HIS 67 13.825 20.303 9.044 500 HA HIS 67 HA HIS 67 15.011 18.599 8.165 501 1HB HIS 67 2HB HIS 67 14.827 17.603 10.438 502 2HB HIS 67 1HB HIS 67 13.377 16.749 9.914 503 HD1 HIS 67 HD1 HIS 67 17.016 17.031 8.848 504 HD2 HIS 67 HD2 HIS 67 13.914 14.269 8.913 505 HE1 HIS 67 HE1 HIS 67 18.008 14.890 7.998 506 HE2 HIS 67 HE2 HIS 67 16.074 13.291 7.873 Start of MODEL 8 1 1H MET 1 1H MET 1 -15.680 3.861 -1.698 2 2H MET 1 2H MET 1 -16.445 4.982 -2.709 3 3H MET 1 3H MET 1 -17.304 4.276 -1.436 4 HA MET 1 HA MET 1 -14.956 6.055 -1.136 5 1HB MET 1 2HB MET 1 -16.515 7.762 -0.367 6 2HB MET 1 1HB MET 1 -16.931 7.251 -1.995 7 1HG MET 1 2HG MET 1 -18.668 5.747 -0.967 8 2HG MET 1 1HG MET 1 -18.340 6.547 0.567 9 1HE MET 1 1HE MET 1 -19.288 10.288 -0.371 10 2HE MET 1 2HE MET 1 -17.707 9.530 -0.558 11 3HE MET 1 3HE MET 1 -18.659 9.240 0.898 12 H THR 2 H THR 2 -16.546 3.451 0.181 13 HA THR 2 HA THR 2 -15.581 4.158 2.881 14 HB THR 2 HB THR 2 -17.322 2.697 3.874 15 HG1 THR 2 HG1 THR 2 -19.168 2.350 2.250 16 1HG2 THR 2 1HG2 THR 2 -18.434 4.934 2.151 17 2HG2 THR 2 2HG2 THR 2 -17.741 5.111 3.763 18 3HG2 THR 2 3HG2 THR 2 -19.241 4.210 3.546 19 H ILE 3 H ILE 3 -16.572 1.382 0.951 20 HA ILE 3 HA ILE 3 -15.649 -0.620 0.576 21 HB ILE 3 HB ILE 3 -13.168 0.450 1.931 22 1HG1 ILE 3 2HG1 ILE 3 -13.857 0.178 -1.017 23 2HG1 ILE 3 1HG1 ILE 3 -13.791 1.687 -0.115 24 1HG2 ILE 3 1HG2 ILE 3 -13.517 -2.040 0.247 25 2HG2 ILE 3 2HG2 ILE 3 -13.191 -1.990 1.980 26 3HG2 ILE 3 3HG2 ILE 3 -11.981 -1.407 0.838 27 1HD1 ILE 3 1HD1 ILE 3 -11.805 1.413 -1.453 28 2HD1 ILE 3 2HD1 ILE 3 -11.475 -0.144 -0.694 29 3HD1 ILE 3 3HD1 ILE 3 -11.391 1.339 0.259 30 H GLN 4 H GLN 4 -15.804 0.668 3.741 31 HA GLN 4 HA GLN 4 -16.184 -0.158 5.793 32 1HB GLN 4 2HB GLN 4 -16.977 -2.601 4.200 33 2HB GLN 4 1HB GLN 4 -17.126 -2.524 5.952 34 1HG GLN 4 2HG GLN 4 -18.473 -0.657 4.003 35 2HG GLN 4 1HG GLN 4 -19.239 -2.031 4.801 36 1HE2 GLN 4 1HE2 GLN 4 -19.879 0.832 4.928 37 2HE2 GLN 4 2HE2 GLN 4 -19.815 1.253 6.601 38 H ALA 5 H ALA 5 -13.616 -0.889 4.082 39 HA ALA 5 HA ALA 5 -12.153 -1.962 6.315 40 1HB ALA 5 1HB ALA 5 -13.033 -4.035 5.356 41 2HB ALA 5 2HB ALA 5 -11.283 -3.942 5.147 42 3HB ALA 5 3HB ALA 5 -12.354 -3.610 3.785 43 HA PRO 6 HA PRO 6 -9.904 0.680 3.093 44 1HB PRO 6 2HB PRO 6 -9.820 3.055 4.324 45 2HB PRO 6 1HB PRO 6 -11.286 2.512 3.493 46 1HG PRO 6 2HG PRO 6 -10.646 2.465 6.425 47 2HG PRO 6 1HG PRO 6 -12.148 2.955 5.615 48 1HD PRO 6 2HD PRO 6 -11.736 0.475 6.750 49 2HD PRO 6 1HD PRO 6 -12.896 0.794 5.443 50 H GLU 7 H GLU 7 -8.783 -1.144 5.026 51 HA GLU 7 HA GLU 7 -7.003 0.124 6.830 52 1HB GLU 7 2HB GLU 7 -7.782 -2.147 7.201 53 2HB GLU 7 1HB GLU 7 -6.993 -2.697 5.724 54 1HG GLU 7 2HG GLU 7 -4.827 -2.345 6.654 55 2HG GLU 7 1HG GLU 7 -5.493 -1.504 8.053 56 H THR 8 H THR 8 -4.953 0.766 6.670 57 HA THR 8 HA THR 8 -3.614 0.620 4.048 58 HB THR 8 HB THR 8 -3.145 2.502 6.384 59 HG1 THR 8 HG1 THR 8 -4.331 3.905 5.271 60 1HG2 THR 8 1HG2 THR 8 -1.825 2.431 3.664 61 2HG2 THR 8 2HG2 THR 8 -1.045 2.093 5.207 62 3HG2 THR 8 3HG2 THR 8 -1.635 3.716 4.855 63 H LYS 9 H LYS 9 -1.419 -0.023 3.887 64 HA LYS 9 HA LYS 9 -0.198 -1.179 6.305 65 1HB LYS 9 2HB LYS 9 -0.549 -2.592 3.649 66 2HB LYS 9 1HB LYS 9 0.549 -3.146 4.907 67 1HG LYS 9 2HG LYS 9 -1.316 -3.436 6.440 68 2HG LYS 9 1HG LYS 9 -2.433 -2.826 5.219 69 1HD LYS 9 2HD LYS 9 -1.911 -4.717 3.771 70 2HD LYS 9 1HD LYS 9 -0.722 -5.306 4.935 71 1HE LYS 9 2HE LYS 9 -2.723 -6.592 5.202 72 2HE LYS 9 1HE LYS 9 -2.564 -5.535 6.602 73 1HZ LYS 9 1HZ LYS 9 -4.408 -5.239 4.297 74 2HZ LYS 9 2HZ LYS 9 -4.115 -3.987 5.392 75 3HZ LYS 9 3HZ LYS 9 -4.804 -5.429 5.934 76 H ILE 10 H ILE 10 1.657 -0.142 6.572 77 HA ILE 10 HA ILE 10 3.044 1.047 4.305 78 HB ILE 10 HB ILE 10 3.794 1.140 7.239 79 1HG1 ILE 10 2HG1 ILE 10 2.273 3.154 5.550 80 2HG1 ILE 10 1HG1 ILE 10 1.571 2.147 6.811 81 1HG2 ILE 10 1HG2 ILE 10 4.723 2.812 4.894 82 2HG2 ILE 10 2HG2 ILE 10 5.673 1.595 5.750 83 3HG2 ILE 10 3HG2 ILE 10 5.172 3.067 6.582 84 1HD1 ILE 10 1HD1 ILE 10 3.659 4.283 7.217 85 2HD1 ILE 10 2HD1 ILE 10 2.947 3.279 8.481 86 3HD1 ILE 10 3HD1 ILE 10 1.940 4.418 7.585 87 H VAL 11 H VAL 11 4.303 -0.251 3.147 88 HA VAL 11 HA VAL 11 5.696 -2.492 4.427 89 HB VAL 11 HB VAL 11 6.109 -3.290 2.107 90 1HG1 VAL 11 1HG1 VAL 11 4.156 -4.060 3.358 91 2HG1 VAL 11 2HG1 VAL 11 3.782 -3.926 1.640 92 3HG1 VAL 11 3HG1 VAL 11 3.219 -2.690 2.766 93 1HG2 VAL 11 1HG2 VAL 11 6.132 -1.147 0.947 94 2HG2 VAL 11 2HG2 VAL 11 4.429 -0.896 1.330 95 3HG2 VAL 11 3HG2 VAL 11 4.904 -2.204 0.246 96 H ASP 12 H ASP 12 7.909 -2.979 3.896 97 HA ASP 12 HA ASP 12 9.541 -0.548 3.856 98 1HB ASP 12 2HB ASP 12 10.282 -3.402 4.561 99 2HB ASP 12 1HB ASP 12 11.316 -1.990 4.768 100 H LYS 13 H LYS 13 8.421 -2.559 1.573 101 HA LYS 13 HA LYS 13 10.771 -2.156 -0.153 102 1HB LYS 13 2HB LYS 13 10.430 -4.368 -1.174 103 2HB LYS 13 1HB LYS 13 10.788 -4.501 0.542 104 1HG LYS 13 2HG LYS 13 8.358 -4.778 0.983 105 2HG LYS 13 1HG LYS 13 8.078 -4.771 -0.759 106 1HD LYS 13 2HD LYS 13 9.547 -6.752 -0.977 107 2HD LYS 13 1HD LYS 13 9.761 -6.765 0.775 108 1HE LYS 13 2HE LYS 13 7.312 -7.080 1.032 109 2HE LYS 13 1HE LYS 13 7.166 -7.159 -0.722 110 1HZ LYS 13 1HZ LYS 13 8.621 -9.104 -0.708 111 2HZ LYS 13 2HZ LYS 13 7.232 -9.362 0.222 112 3HZ LYS 13 3HZ LYS 13 8.709 -9.036 0.982 113 H SER 14 H SER 14 10.253 -2.085 -2.464 114 HA SER 14 HA SER 14 7.872 -0.531 -2.890 115 1HB SER 14 2HB SER 14 9.980 -1.457 -4.855 116 2HB SER 14 1HB SER 14 8.712 -0.286 -5.209 117 HG SER 14 HG SER 14 9.904 1.185 -4.334 118 H ARG 15 H ARG 15 8.829 -3.830 -3.657 119 HA ARG 15 HA ARG 15 6.264 -4.184 -5.083 120 1HB ARG 15 2HB ARG 15 7.302 -6.086 -6.245 121 2HB ARG 15 1HB ARG 15 8.178 -4.589 -6.524 122 1HG ARG 15 2HG ARG 15 9.761 -5.323 -4.685 123 2HG ARG 15 1HG ARG 15 8.977 -6.900 -4.772 124 1HD ARG 15 2HD ARG 15 10.928 -6.991 -6.150 125 2HD ARG 15 1HD ARG 15 9.528 -6.942 -7.222 126 HE ARG 15 HE ARG 15 11.037 -4.494 -6.589 127 1HH1 ARG 15 1HH1 ARG 15 9.734 -6.686 -8.912 128 2HH1 ARG 15 2HH1 ARG 15 10.211 -5.710 -10.256 129 1HH2 ARG 15 1HH2 ARG 15 11.638 -3.256 -8.297 130 2HH2 ARG 15 2HH2 ARG 15 11.245 -3.746 -9.907 131 H VAL 16 H VAL 16 4.757 -5.327 -4.077 132 HA VAL 16 HA VAL 16 5.562 -7.332 -2.050 133 HB VAL 16 HB VAL 16 3.187 -5.462 -1.826 134 1HG1 VAL 16 1HG1 VAL 16 4.310 -7.466 0.143 135 2HG1 VAL 16 2HG1 VAL 16 2.799 -7.624 -0.755 136 3HG1 VAL 16 3HG1 VAL 16 2.978 -6.352 0.457 137 1HG2 VAL 16 1HG2 VAL 16 4.428 -4.390 0.010 138 2HG2 VAL 16 2HG2 VAL 16 5.267 -4.230 -1.531 139 3HG2 VAL 16 3HG2 VAL 16 5.823 -5.411 -0.345 140 H ALA 17 H ALA 17 4.630 -9.306 -2.252 141 HA ALA 17 HA ALA 17 2.658 -9.757 -4.330 142 1HB ALA 17 1HB ALA 17 4.496 -11.347 -4.015 143 2HB ALA 17 2HB ALA 17 2.925 -12.122 -3.813 144 3HB ALA 17 3HB ALA 17 3.900 -11.719 -2.397 145 H CYS 18 H CYS 18 0.783 -8.726 -3.595 146 HA CYS 18 HA CYS 18 -0.161 -9.002 -0.909 147 1HB CYS 18 2HB CYS 18 -0.629 -6.997 -2.251 148 2HB CYS 18 1HB CYS 18 -1.620 -7.956 -3.343 149 HG CYS 18 HG CYS 18 -2.350 -7.665 -0.017 150 H ASP 19 H ASP 19 -0.750 -10.974 -0.231 151 HA ASP 19 HA ASP 19 -1.905 -12.913 0.025 152 1HB ASP 19 2HB ASP 19 -3.729 -11.257 0.239 153 2HB ASP 19 1HB ASP 19 -4.038 -11.384 -1.486 154 H GLY 20 H GLY 20 -0.313 -12.510 -2.495 155 1HA GLY 20 2HA GLY 20 -1.596 -14.665 -4.077 156 2HA GLY 20 1HA GLY 20 -0.729 -13.332 -4.822 157 H GLY 21 H GLY 21 -0.490 -16.513 -3.836 158 1HA GLY 21 2HA GLY 21 1.262 -17.987 -3.616 159 2HA GLY 21 1HA GLY 21 2.280 -16.768 -4.362 160 H GLU 22 H GLU 22 0.543 -16.097 -1.418 161 HA GLU 22 HA GLU 22 3.074 -16.120 0.107 162 1HB GLU 22 2HB GLU 22 0.599 -14.392 0.389 163 2HB GLU 22 1HB GLU 22 1.909 -14.399 1.558 164 1HG GLU 22 2HG GLU 22 2.297 -13.733 -1.350 165 2HG GLU 22 1HG GLU 22 1.954 -12.530 -0.109 166 H GLY 23 H GLY 23 1.522 -15.681 2.639 167 1HA GLY 23 2HA GLY 23 1.476 -18.138 3.769 168 2HA GLY 23 1HA GLY 23 0.410 -16.847 4.286 169 H ALA 24 H ALA 24 -1.405 -16.692 2.198 170 HA ALA 24 HA ALA 24 -2.794 -19.260 2.447 171 1HB ALA 24 1HB ALA 24 -3.987 -17.224 3.148 172 2HB ALA 24 2HB ALA 24 -4.813 -18.059 1.835 173 3HB ALA 24 3HB ALA 24 -3.871 -16.606 1.500 174 H LEU 25 H LEU 25 -0.841 -17.779 0.272 175 HA LEU 25 HA LEU 25 -0.412 -17.918 -1.928 176 1HB LEU 25 2HB LEU 25 -0.257 -20.252 -2.771 177 2HB LEU 25 1HB LEU 25 0.518 -19.963 -1.234 178 HG LEU 25 HG LEU 25 -1.617 -20.962 -0.176 179 1HD1 LEU 25 1HD1 LEU 25 -3.059 -20.925 -2.129 180 2HD1 LEU 25 2HD1 LEU 25 -2.811 -22.586 -1.590 181 3HD1 LEU 25 3HD1 LEU 25 -1.946 -21.980 -3.002 182 1HD2 LEU 25 1HD2 LEU 25 0.224 -22.736 -1.786 183 2HD2 LEU 25 2HD2 LEU 25 -0.755 -23.230 -0.403 184 3HD2 LEU 25 3HD2 LEU 25 0.562 -22.078 -0.183 185 H GLY 26 H GLY 26 -3.159 -17.139 -1.445 186 1HA GLY 26 2HA GLY 26 -5.059 -18.459 -2.980 187 2HA GLY 26 1HA GLY 26 -5.106 -16.753 -2.595 188 H HIS 27 H HIS 27 -3.554 -15.404 -4.033 189 HA HIS 27 HA HIS 27 -4.411 -15.865 -6.755 190 1HB HIS 27 2HB HIS 27 -2.437 -13.742 -5.921 191 2HB HIS 27 1HB HIS 27 -3.605 -13.698 -7.237 192 HD1 HIS 27 HD1 HIS 27 -3.087 -12.049 -4.282 193 HD2 HIS 27 HD2 HIS 27 -6.398 -14.076 -5.767 194 HE1 HIS 27 HE1 HIS 27 -5.027 -11.174 -2.997 195 HE2 HIS 27 HE2 HIS 27 -6.986 -12.562 -3.751 196 HA PRO 28 HA PRO 28 -0.755 -17.860 -8.350 197 1HB PRO 28 2HB PRO 28 -0.990 -16.386 -10.881 198 2HB PRO 28 1HB PRO 28 -1.254 -18.100 -10.557 199 1HG PRO 28 2HG PRO 28 -3.286 -16.429 -11.143 200 2HG PRO 28 1HG PRO 28 -3.482 -17.792 -10.025 201 1HD PRO 28 2HD PRO 28 -3.052 -14.880 -9.402 202 2HD PRO 28 1HD PRO 28 -4.200 -16.028 -8.674 203 H ARG 29 H ARG 29 0.003 -15.680 -6.792 204 HA ARG 29 HA ARG 29 1.759 -14.441 -6.252 205 1HB ARG 29 2HB ARG 29 3.013 -16.321 -7.387 206 2HB ARG 29 1HB ARG 29 3.077 -15.294 -8.811 207 1HG ARG 29 2HG ARG 29 5.125 -15.021 -7.645 208 2HG ARG 29 1HG ARG 29 4.200 -13.548 -7.399 209 1HD ARG 29 2HD ARG 29 3.530 -14.281 -5.197 210 2HD ARG 29 1HD ARG 29 4.298 -15.849 -5.442 211 HE ARG 29 HE ARG 29 6.237 -13.852 -5.726 212 1HH1 ARG 29 1HH1 ARG 29 4.233 -15.228 -3.303 213 2HH1 ARG 29 2HH1 ARG 29 5.334 -14.887 -2.021 214 1HH2 ARG 29 1HH2 ARG 29 7.682 -13.440 -4.063 215 2HH2 ARG 29 2HH2 ARG 29 7.278 -13.916 -2.455 216 H VAL 30 H VAL 30 0.618 -12.631 -6.409 217 HA VAL 30 HA VAL 30 0.798 -11.024 -8.878 218 HB VAL 30 HB VAL 30 -1.112 -10.679 -6.550 219 1HG1 VAL 30 1HG1 VAL 30 -0.986 -9.236 -9.208 220 2HG1 VAL 30 2HG1 VAL 30 -0.619 -8.545 -7.627 221 3HG1 VAL 30 3HG1 VAL 30 -2.262 -9.057 -8.004 222 1HG2 VAL 30 1HG2 VAL 30 -2.836 -11.466 -8.096 223 2HG2 VAL 30 2HG2 VAL 30 -1.589 -12.692 -7.861 224 3HG2 VAL 30 3HG2 VAL 30 -1.613 -11.728 -9.338 225 H TRP 31 H TRP 31 2.406 -9.602 -8.849 226 HA TRP 31 HA TRP 31 3.362 -8.492 -6.315 227 1HB TRP 31 2HB TRP 31 4.524 -8.480 -9.107 228 2HB TRP 31 1HB TRP 31 5.239 -7.594 -7.761 229 HD1 TRP 31 HD TRP 31 4.866 -11.107 -9.168 230 HE1 TRP 31 HE1 TRP 31 6.397 -12.698 -7.847 231 HE3 TRP 31 HE3 TRP 31 6.251 -7.944 -5.408 232 HZ2 TRP 31 HZ2 TRP 31 7.982 -12.619 -5.511 233 HZ3 TRP 31 HZ3 TRP 31 7.774 -8.775 -3.664 234 HH2 TRP 31 HH TRP 31 8.621 -11.065 -3.712 235 H LEU 32 H LEU 32 2.559 -6.622 -5.636 236 HA LEU 32 HA LEU 32 1.622 -4.610 -7.547 237 1HB LEU 32 2HB LEU 32 1.434 -4.799 -4.536 238 2HB LEU 32 1HB LEU 32 0.950 -3.372 -5.430 239 HG LEU 32 HG LEU 32 -0.724 -4.776 -6.659 240 1HD1 LEU 32 1HD1 LEU 32 0.284 -6.965 -6.372 241 2HD1 LEU 32 2HD1 LEU 32 -1.350 -6.951 -5.709 242 3HD1 LEU 32 3HD1 LEU 32 0.041 -6.874 -4.627 243 1HD2 LEU 32 1HD2 LEU 32 -2.322 -4.858 -4.819 244 2HD2 LEU 32 2HD2 LEU 32 -1.359 -3.382 -4.755 245 3HD2 LEU 32 3HD2 LEU 32 -1.004 -4.713 -3.655 246 H GLN 33 H GLN 33 3.122 -3.286 -8.339 247 HA GLN 33 HA GLN 33 5.518 -2.633 -6.795 248 1HB GLN 33 2HB GLN 33 5.799 -3.323 -9.129 249 2HB GLN 33 1HB GLN 33 4.754 -2.016 -9.663 250 1HG GLN 33 2HG GLN 33 7.023 -1.397 -10.080 251 2HG GLN 33 1HG GLN 33 6.402 -0.390 -8.774 252 1HE2 GLN 33 1HE2 GLN 33 8.438 0.069 -7.973 253 2HE2 GLN 33 2HE2 GLN 33 9.420 -1.103 -7.177 254 H ILE 34 H ILE 34 5.306 -0.972 -5.413 255 HA ILE 34 HA ILE 34 3.424 1.160 -5.782 256 HB ILE 34 HB ILE 34 5.668 0.871 -3.765 257 1HG1 ILE 34 2HG1 ILE 34 2.685 0.381 -3.501 258 2HG1 ILE 34 1HG1 ILE 34 3.909 -0.877 -3.618 259 1HG2 ILE 34 1HG2 ILE 34 4.463 2.615 -2.493 260 2HG2 ILE 34 2HG2 ILE 34 3.362 2.824 -3.854 261 3HG2 ILE 34 3HG2 ILE 34 5.072 3.208 -4.037 262 1HD1 ILE 34 1HD1 ILE 34 3.619 1.123 -1.387 263 2HD1 ILE 34 2HD1 ILE 34 4.885 -0.100 -1.504 264 3HD1 ILE 34 3HD1 ILE 34 3.197 -0.585 -1.331 265 HA PRO 35 HA PRO 35 6.336 3.618 -8.203 266 1HB PRO 35 2HB PRO 35 4.583 5.360 -9.192 267 2HB PRO 35 1HB PRO 35 4.506 3.655 -9.660 268 1HG PRO 35 2HG PRO 35 2.865 5.127 -7.616 269 2HG PRO 35 1HG PRO 35 2.318 4.004 -8.874 270 1HD PRO 35 2HD PRO 35 2.755 3.285 -6.252 271 2HD PRO 35 1HD PRO 35 2.844 2.153 -7.616 272 H GLU 36 H GLU 36 7.515 5.501 -7.820 273 HA GLU 36 HA GLU 36 7.039 7.005 -5.436 274 1HB GLU 36 2HB GLU 36 8.917 8.411 -6.102 275 2HB GLU 36 1HB GLU 36 9.324 6.714 -6.283 276 1HG GLU 36 2HG GLU 36 8.417 8.422 -8.592 277 2HG GLU 36 1HG GLU 36 10.104 8.294 -8.107 278 H ASP 37 H ASP 37 5.713 7.180 -8.539 279 HA ASP 37 HA ASP 37 5.013 9.897 -8.759 280 1HB ASP 37 2HB ASP 37 3.321 7.515 -9.574 281 2HB ASP 37 1HB ASP 37 3.234 9.146 -10.238 282 H THR 38 H THR 38 3.526 7.223 -7.003 283 HA THR 38 HA THR 38 1.438 9.021 -5.921 284 HB THR 38 HB THR 38 0.123 7.037 -5.433 285 HG1 THR 38 HG1 THR 38 0.915 4.975 -5.854 286 1HG2 THR 38 1HG2 THR 38 -0.048 7.935 -7.715 287 2HG2 THR 38 2HG2 THR 38 -0.271 6.184 -7.697 288 3HG2 THR 38 3HG2 THR 38 1.264 6.872 -8.231 289 H GLY 39 H GLY 39 3.521 6.291 -4.937 290 1HA GLY 39 2HA GLY 39 4.778 6.216 -2.909 291 2HA GLY 39 1HA GLY 39 3.708 7.428 -2.222 292 H TRP 40 H TRP 40 1.822 5.271 -3.846 293 HA TRP 40 HA TRP 40 1.575 3.235 -1.809 294 1HB TRP 40 2HB TRP 40 -0.776 3.811 -1.237 295 2HB TRP 40 1HB TRP 40 0.355 5.059 -0.729 296 HD1 TRP 40 HD TRP 40 0.296 7.395 -2.070 297 HE1 TRP 40 HE1 TRP 40 -1.540 8.503 -3.491 298 HE3 TRP 40 HE3 TRP 40 -2.708 3.328 -2.837 299 HZ2 TRP 40 HZ2 TRP 40 -3.953 7.758 -4.760 300 HZ3 TRP 40 HZ3 TRP 40 -4.762 3.610 -4.160 301 HH2 TRP 40 HH TRP 40 -5.373 5.779 -5.104 302 H VAL 41 H VAL 41 -0.230 1.688 -2.349 303 HA VAL 41 HA VAL 41 -1.308 1.928 -5.061 304 HB VAL 41 HB VAL 41 0.762 0.618 -5.339 305 1HG1 VAL 41 1HG1 VAL 41 0.989 -1.609 -4.348 306 2HG1 VAL 41 2HG1 VAL 41 -0.498 -1.359 -3.435 307 3HG1 VAL 41 3HG1 VAL 41 0.917 -0.356 -3.109 308 1HG2 VAL 41 1HG2 VAL 41 -0.224 -1.335 -6.480 309 2HG2 VAL 41 2HG2 VAL 41 -1.095 0.158 -6.833 310 3HG2 VAL 41 3HG2 VAL 41 -1.764 -1.004 -5.685 311 H GLU 42 H GLU 42 -3.364 1.146 -5.241 312 HA GLU 42 HA GLU 42 -4.586 -0.006 -2.845 313 1HB GLU 42 2HB GLU 42 -6.730 0.446 -3.879 314 2HB GLU 42 1HB GLU 42 -5.729 1.885 -3.969 315 1HG GLU 42 2HG GLU 42 -6.053 -0.040 -6.266 316 2HG GLU 42 1HG GLU 42 -7.113 1.339 -6.009 317 H CYS 43 H CYS 43 -5.276 -2.084 -2.683 318 HA CYS 43 HA CYS 43 -4.692 -3.839 -4.976 319 1HB CYS 43 2HB CYS 43 -3.471 -4.438 -2.969 320 2HB CYS 43 1HB CYS 43 -4.964 -4.494 -2.034 321 HG CYS 43 HG CYS 43 -4.195 -7.111 -2.411 322 HA PRO 44 HA PRO 44 -9.239 -4.353 -5.151 323 1HB PRO 44 2HB PRO 44 -9.294 -5.280 -7.695 324 2HB PRO 44 1HB PRO 44 -9.166 -3.557 -7.322 325 1HG PRO 44 2HG PRO 44 -7.001 -5.498 -8.069 326 2HG PRO 44 1HG PRO 44 -7.272 -3.847 -8.656 327 1HD PRO 44 2HD PRO 44 -5.445 -4.441 -6.734 328 2HD PRO 44 1HD PRO 44 -6.309 -2.890 -6.787 329 H TYR 45 H TYR 45 -6.625 -6.446 -5.064 330 HA TYR 45 HA TYR 45 -8.133 -8.910 -5.443 331 1HB TYR 45 2HB TYR 45 -5.249 -8.533 -4.591 332 2HB TYR 45 1HB TYR 45 -5.997 -10.040 -5.103 333 HD1 TYR 45 HD2 TYR 45 -4.686 -6.795 -6.233 334 HD2 TYR 45 HD1 TYR 45 -6.397 -10.499 -7.458 335 HE1 TYR 45 HE2 TYR 45 -4.011 -6.335 -8.551 336 HE2 TYR 45 HE1 TYR 45 -5.718 -10.052 -9.781 337 HH TYR 45 HH TYR 45 -5.147 -8.171 -11.208 338 H CYS 46 H CYS 46 -6.563 -7.119 -2.812 339 HA CYS 46 HA CYS 46 -7.720 -9.017 -0.857 340 1HB CYS 46 2HB CYS 46 -5.278 -9.172 -0.929 341 2HB CYS 46 1HB CYS 46 -5.142 -7.445 -0.630 342 HG CYS 46 HG CYS 46 -6.612 -9.572 1.609 343 H ASP 47 H ASP 47 -8.134 -5.985 -2.013 344 HA ASP 47 HA ASP 47 -9.294 -4.164 -1.323 345 1HB ASP 47 2HB ASP 47 -10.217 -6.112 0.801 346 2HB ASP 47 1HB ASP 47 -10.951 -4.537 0.516 347 H CYS 48 H CYS 48 -6.728 -3.868 -0.620 348 HA CYS 48 HA CYS 48 -6.935 -2.229 1.783 349 1HB CYS 48 2HB CYS 48 -4.874 -4.427 1.493 350 2HB CYS 48 1HB CYS 48 -4.728 -3.109 2.649 351 HG CYS 48 HG CYS 48 -7.665 -4.629 2.928 352 H LYS 49 H LYS 49 -5.198 -0.660 1.999 353 HA LYS 49 HA LYS 49 -3.933 -0.022 -0.595 354 1HB LYS 49 2HB LYS 49 -5.480 1.688 0.267 355 2HB LYS 49 1HB LYS 49 -4.536 1.801 1.749 356 1HG LYS 49 2HG LYS 49 -2.639 2.678 0.528 357 2HG LYS 49 1HG LYS 49 -3.477 2.451 -1.004 358 1HD LYS 49 2HD LYS 49 -3.673 4.753 -0.513 359 2HD LYS 49 1HD LYS 49 -5.243 4.053 -0.129 360 1HE LYS 49 2HE LYS 49 -3.093 4.570 1.931 361 2HE LYS 49 1HE LYS 49 -4.363 5.724 1.543 362 1HZ LYS 49 1HZ LYS 49 -5.988 3.990 2.177 363 2HZ LYS 49 2HZ LYS 49 -5.012 4.504 3.453 364 3HZ LYS 49 3HZ LYS 49 -4.710 3.022 2.709 365 H TYR 50 H TYR 50 -1.791 -0.283 -0.778 366 HA TYR 50 HA TYR 50 -0.182 -0.623 1.658 367 1HB TYR 50 2HB TYR 50 0.290 -1.431 -1.221 368 2HB TYR 50 1HB TYR 50 1.533 -1.551 0.018 369 HD1 TYR 50 HD1 TYR 50 -1.949 -2.687 -0.744 370 HD2 TYR 50 HD2 TYR 50 1.702 -3.494 1.290 371 HE1 TYR 50 HE1 TYR 50 -2.797 -4.910 -0.112 372 HE2 TYR 50 HE2 TYR 50 0.865 -5.716 1.923 373 HH TYR 50 HH TYR 50 -1.206 -6.899 2.197 374 H VAL 51 H VAL 51 1.005 1.044 2.348 375 HA VAL 51 HA VAL 51 1.877 3.096 0.408 376 HB VAL 51 HB VAL 51 1.781 3.208 3.435 377 1HG1 VAL 51 1HG1 VAL 51 3.641 4.551 2.600 378 2HG1 VAL 51 2HG1 VAL 51 2.348 5.589 3.192 379 3HG1 VAL 51 3HG1 VAL 51 2.567 5.359 1.457 380 1HG2 VAL 51 1HG2 VAL 51 -0.022 4.828 3.097 381 2HG2 VAL 51 2HG2 VAL 51 -0.424 3.278 2.355 382 3HG2 VAL 51 3HG2 VAL 51 0.113 4.623 1.349 383 H LEU 52 H LEU 52 4.013 3.601 0.069 384 HA LEU 52 HA LEU 52 5.973 1.629 0.938 385 1HB LEU 52 2HB LEU 52 5.919 2.237 -1.409 386 2HB LEU 52 1HB LEU 52 6.159 3.927 -1.012 387 HG LEU 52 HG LEU 52 8.423 3.417 -0.179 388 1HD1 LEU 52 1HD1 LEU 52 9.421 1.220 -0.579 389 2HD1 LEU 52 2HD1 LEU 52 7.857 0.605 -1.119 390 3HD1 LEU 52 3HD1 LEU 52 8.073 1.124 0.554 391 1HD2 LEU 52 1HD2 LEU 52 7.887 2.419 -2.980 392 2HD2 LEU 52 2HD2 LEU 52 9.451 2.937 -2.354 393 3HD2 LEU 52 3HD2 LEU 52 8.133 4.098 -2.497 394 H LYS 53 H LYS 53 7.173 1.915 2.691 395 HA LYS 53 HA LYS 53 7.315 4.291 4.190 396 1HB LYS 53 2HB LYS 53 7.627 2.071 5.168 397 2HB LYS 53 1HB LYS 53 9.115 1.860 4.259 398 1HG LYS 53 2HG LYS 53 10.188 3.627 5.505 399 2HG LYS 53 1HG LYS 53 8.677 4.002 6.340 400 1HD LYS 53 2HD LYS 53 10.219 1.406 6.532 401 2HD LYS 53 1HD LYS 53 10.161 2.670 7.764 402 1HE LYS 53 2HE LYS 53 7.763 2.322 8.028 403 2HE LYS 53 1HE LYS 53 7.782 1.106 6.753 404 1HZ LYS 53 1HZ LYS 53 7.786 0.075 8.918 405 2HZ LYS 53 2HZ LYS 53 9.185 0.917 9.362 406 3HZ LYS 53 3HZ LYS 53 9.250 -0.243 8.131 407 H GLY 54 H GLY 54 8.701 5.989 4.199 408 1HA GLY 54 2HA GLY 54 10.718 7.135 3.816 409 2HA GLY 54 1HA GLY 54 11.261 5.815 2.795 410 H SER 55 H SER 55 8.303 6.295 1.615 411 HA SER 55 HA SER 55 9.233 7.855 -0.631 412 1HB SER 55 2HB SER 55 7.692 5.972 -0.986 413 2HB SER 55 1HB SER 55 6.464 6.780 -0.008 414 HG SER 55 HG SER 55 6.859 7.020 -2.596 415 H LYS 56 H LYS 56 7.413 9.553 -1.475 416 HA LYS 56 HA LYS 56 7.584 11.764 0.303 417 1HB LYS 56 2HB LYS 56 7.522 12.017 -2.160 418 2HB LYS 56 1HB LYS 56 5.850 11.469 -2.164 419 1HG LYS 56 2HG LYS 56 5.235 13.409 -0.763 420 2HG LYS 56 1HG LYS 56 6.906 13.970 -0.846 421 1HD LYS 56 2HD LYS 56 6.720 14.174 -3.282 422 2HD LYS 56 1HD LYS 56 5.053 13.597 -3.204 423 1HE LYS 56 2HE LYS 56 4.474 15.539 -1.793 424 2HE LYS 56 1HE LYS 56 6.130 16.121 -1.943 425 1HZ LYS 56 1HZ LYS 56 4.654 17.227 -3.495 426 2HZ LYS 56 2HZ LYS 56 4.229 15.747 -4.186 427 3HZ LYS 56 3HZ LYS 56 5.812 16.316 -4.322 428 H ALA 57 H ALA 57 5.138 9.352 -0.264 429 HA ALA 57 HA ALA 57 3.020 10.708 1.125 430 1HB ALA 57 1HB ALA 57 2.583 9.007 -0.603 431 2HB ALA 57 2HB ALA 57 1.810 8.605 0.933 432 3HB ALA 57 3HB ALA 57 3.289 7.775 0.443 433 H ASP 58 H ASP 58 5.689 8.701 2.060 434 HA ASP 58 HA ASP 58 4.601 8.429 4.783 435 1HB ASP 58 2HB ASP 58 5.062 6.280 3.683 436 2HB ASP 58 1HB ASP 58 6.738 6.762 3.424 437 H ALA 59 H ALA 59 5.265 10.534 5.387 438 HA ALA 59 HA ALA 59 8.169 10.918 5.686 439 1HB ALA 59 1HB ALA 59 5.913 12.885 6.112 440 2HB ALA 59 2HB ALA 59 6.942 12.780 4.681 441 3HB ALA 59 3HB ALA 59 7.634 13.244 6.237 442 H LEU 60 H LEU 60 5.378 10.011 7.404 443 HA LEU 60 HA LEU 60 6.018 10.966 9.992 444 1HB LEU 60 2HB LEU 60 4.306 9.263 10.735 445 2HB LEU 60 1HB LEU 60 3.766 10.463 9.579 446 HG LEU 60 HG LEU 60 4.190 8.679 7.774 447 1HD1 LEU 60 1HD1 LEU 60 4.170 6.892 10.203 448 2HD1 LEU 60 2HD1 LEU 60 5.500 7.116 9.065 449 3HD1 LEU 60 3HD1 LEU 60 4.003 6.351 8.531 450 1HD2 LEU 60 1HD2 LEU 60 1.989 7.660 8.137 451 2HD2 LEU 60 2HD2 LEU 60 1.967 9.400 8.412 452 3HD2 LEU 60 3HD2 LEU 60 1.973 8.292 9.785 453 H GLU 61 H GLU 61 7.563 8.559 8.232 454 HA GLU 61 HA GLU 61 8.317 6.976 10.555 455 1HB GLU 61 2HB GLU 61 7.990 5.838 8.422 456 2HB GLU 61 1HB GLU 61 9.237 6.825 7.677 457 1HG GLU 61 2HG GLU 61 10.099 4.627 8.155 458 2HG GLU 61 1HG GLU 61 10.915 5.823 9.155 459 H HIS 62 H HIS 62 10.392 8.454 8.044 460 HA HIS 62 HA HIS 62 12.524 8.772 9.985 461 1HB HIS 62 2HB HIS 62 12.889 7.958 7.632 462 2HB HIS 62 1HB HIS 62 12.526 9.586 7.068 463 HD1 HIS 62 HD1 HIS 62 15.160 7.553 8.736 464 HD2 HIS 62 HD2 HIS 62 14.574 11.488 7.554 465 HE1 HIS 62 HE1 HIS 62 17.410 8.640 8.895 466 HE2 HIS 62 HE2 HIS 62 16.992 11.063 8.357 467 H HIS 63 H HIS 63 10.080 10.763 8.612 468 HA HIS 63 HA HIS 63 9.386 12.863 9.053 469 1HB HIS 63 2HB HIS 63 10.104 12.243 11.403 470 2HB HIS 63 1HB HIS 63 11.598 13.122 11.092 471 HD1 HIS 63 HD1 HIS 63 7.902 13.658 11.545 472 HD2 HIS 63 HD2 HIS 63 11.394 15.889 11.238 473 HE1 HIS 63 HE1 HIS 63 7.256 16.002 12.152 474 HE2 HIS 63 HE2 HIS 63 9.366 17.350 11.906 475 H HIS 64 H HIS 64 12.598 12.321 8.020 476 HA HIS 64 HA HIS 64 12.616 14.947 6.702 477 1HB HIS 64 2HB HIS 64 15.026 13.789 8.134 478 2HB HIS 64 1HB HIS 64 15.014 15.258 7.170 479 HD1 HIS 64 HD1 HIS 64 13.533 17.262 8.172 480 HD2 HIS 64 HD2 HIS 64 14.409 14.143 10.772 481 HE1 HIS 64 HE1 HIS 64 13.111 18.168 10.472 482 HE2 HIS 64 HE2 HIS 64 13.881 16.343 12.023 483 H HIS 65 H HIS 65 14.397 15.005 4.970 484 HA HIS 65 HA HIS 65 14.576 12.375 3.629 485 1HB HIS 65 2HB HIS 65 14.827 15.186 2.516 486 2HB HIS 65 1HB HIS 65 15.081 13.722 1.573 487 HD1 HIS 65 HD1 HIS 65 13.166 13.966 -0.017 488 HD2 HIS 65 HD2 HIS 65 11.972 14.255 3.946 489 HE1 HIS 65 HE1 HIS 65 10.663 13.982 -0.078 490 HE2 HIS 65 HE2 HIS 65 9.986 14.421 2.304 491 H HIS 66 H HIS 66 16.589 11.665 2.766 492 HA HIS 66 HA HIS 66 19.011 12.787 3.889 493 1HB HIS 66 2HB HIS 66 18.653 10.709 1.702 494 2HB HIS 66 1HB HIS 66 20.174 11.106 2.496 495 HD1 HIS 66 HD1 HIS 66 17.688 8.630 2.574 496 HD2 HIS 66 HD2 HIS 66 19.770 10.693 5.517 497 HE1 HIS 66 HE1 HIS 66 17.507 7.218 4.636 498 HE2 HIS 66 HE2 HIS 66 18.901 8.408 6.358 499 H HIS 67 H HIS 67 17.335 12.782 0.804 500 HA HIS 67 HA HIS 67 18.875 15.167 0.005 501 1HB HIS 67 2HB HIS 67 19.502 13.266 -1.436 502 2HB HIS 67 1HB HIS 67 17.809 13.007 -1.841 503 HD1 HIS 67 HD1 HIS 67 16.651 15.085 -3.167 504 HD2 HIS 67 HD2 HIS 67 20.804 15.009 -3.077 505 HE1 HIS 67 HE1 HIS 67 17.390 16.625 -5.004 506 HE2 HIS 67 HE2 HIS 67 19.893 16.720 -4.784 Start of MODEL 9 1 1H MET 1 1H MET 1 -19.450 2.984 -2.606 2 2H MET 1 2H MET 1 -19.356 1.762 -3.767 3 3H MET 1 3H MET 1 -20.387 3.077 -4.010 4 HA MET 1 HA MET 1 -18.432 3.308 -5.375 5 1HB MET 1 2HB MET 1 -18.494 5.239 -3.040 6 2HB MET 1 1HB MET 1 -17.661 5.536 -4.558 7 1HG MET 1 2HG MET 1 -19.822 5.410 -5.738 8 2HG MET 1 1HG MET 1 -20.636 5.180 -4.189 9 1HE MET 1 1HE MET 1 -20.745 7.041 -2.284 10 2HE MET 1 2HE MET 1 -19.931 8.600 -2.404 11 3HE MET 1 3HE MET 1 -18.983 7.118 -2.287 12 H THR 2 H THR 2 -17.489 3.481 -1.923 13 HA THR 2 HA THR 2 -14.732 2.764 -2.634 14 HB THR 2 HB THR 2 -14.201 3.272 -0.261 15 HG1 THR 2 HG1 THR 2 -16.454 4.528 0.454 16 1HG2 THR 2 1HG2 THR 2 -15.785 5.459 -1.635 17 2HG2 THR 2 2HG2 THR 2 -14.087 5.081 -1.923 18 3HG2 THR 2 3HG2 THR 2 -14.597 5.696 -0.351 19 H ILE 3 H ILE 3 -13.602 1.071 -1.484 20 HA ILE 3 HA ILE 3 -15.149 -1.286 -0.936 21 HB ILE 3 HB ILE 3 -13.001 -2.327 -0.315 22 1HG1 ILE 3 2HG1 ILE 3 -11.819 0.427 -0.808 23 2HG1 ILE 3 1HG1 ILE 3 -11.959 -0.354 0.763 24 1HG2 ILE 3 1HG2 ILE 3 -12.901 -0.706 -2.861 25 2HG2 ILE 3 2HG2 ILE 3 -13.661 -2.284 -2.651 26 3HG2 ILE 3 3HG2 ILE 3 -11.911 -2.127 -2.511 27 1HD1 ILE 3 1HD1 ILE 3 -10.445 -2.123 0.002 28 2HD1 ILE 3 2HD1 ILE 3 -9.702 -0.524 -0.083 29 3HD1 ILE 3 3HD1 ILE 3 -10.289 -1.305 -1.553 30 H GLN 4 H GLN 4 -15.074 1.342 0.811 31 HA GLN 4 HA GLN 4 -15.245 2.023 2.941 32 1HB GLN 4 2HB GLN 4 -16.823 0.857 4.283 33 2HB GLN 4 1HB GLN 4 -17.300 0.609 2.611 34 1HG GLN 4 2HG GLN 4 -16.272 -1.639 2.682 35 2HG GLN 4 1HG GLN 4 -15.875 -1.377 4.378 36 1HE2 GLN 4 1HE2 GLN 4 -18.410 -2.002 2.102 37 2HE2 GLN 4 2HE2 GLN 4 -19.626 -2.395 3.260 38 H ALA 5 H ALA 5 -12.767 0.373 2.293 39 HA ALA 5 HA ALA 5 -11.925 -0.037 5.090 40 1HB ALA 5 1HB ALA 5 -12.293 -2.221 4.017 41 2HB ALA 5 2HB ALA 5 -10.603 -1.971 4.449 42 3HB ALA 5 3HB ALA 5 -11.120 -1.796 2.771 43 HA PRO 6 HA PRO 6 -8.820 2.767 3.242 44 1HB PRO 6 2HB PRO 6 -8.648 4.507 5.255 45 2HB PRO 6 1HB PRO 6 -10.069 4.485 4.204 46 1HG PRO 6 2HG PRO 6 -9.735 3.372 6.962 47 2HG PRO 6 1HG PRO 6 -11.128 4.214 6.256 48 1HD PRO 6 2HD PRO 6 -10.849 1.439 6.494 49 2HD PRO 6 1HD PRO 6 -11.996 2.275 5.429 50 H GLU 7 H GLU 7 -8.247 0.212 4.646 51 HA GLU 7 HA GLU 7 -6.372 0.594 6.732 52 1HB GLU 7 2HB GLU 7 -7.532 -1.529 6.396 53 2HB GLU 7 1HB GLU 7 -6.725 -1.746 4.848 54 1HG GLU 7 2HG GLU 7 -4.552 -1.832 6.025 55 2HG GLU 7 1HG GLU 7 -5.410 -1.704 7.562 56 H THR 8 H THR 8 -4.448 1.564 6.553 57 HA THR 8 HA THR 8 -2.954 1.513 4.042 58 HB THR 8 HB THR 8 -1.490 3.179 5.170 59 HG1 THR 8 HG1 THR 8 -1.920 2.490 7.349 60 1HG2 THR 8 1HG2 THR 8 -3.360 3.955 3.810 61 2HG2 THR 8 2HG2 THR 8 -3.118 5.024 5.189 62 3HG2 THR 8 3HG2 THR 8 -4.435 3.851 5.206 63 H LYS 9 H LYS 9 -1.512 -0.085 3.758 64 HA LYS 9 HA LYS 9 -0.185 -1.285 6.088 65 1HB LYS 9 2HB LYS 9 -0.289 -2.226 3.208 66 2HB LYS 9 1HB LYS 9 0.480 -3.086 4.538 67 1HG LYS 9 2HG LYS 9 -1.634 -3.443 5.613 68 2HG LYS 9 1HG LYS 9 -2.452 -2.408 4.443 69 1HD LYS 9 2HD LYS 9 -1.836 -4.003 2.649 70 2HD LYS 9 1HD LYS 9 -1.087 -5.043 3.857 71 1HE LYS 9 2HE LYS 9 -4.008 -4.267 3.811 72 2HE LYS 9 1HE LYS 9 -3.354 -5.789 3.210 73 1HZ LYS 9 1HZ LYS 9 -3.330 -4.817 6.013 74 2HZ LYS 9 2HZ LYS 9 -2.505 -6.193 5.484 75 3HZ LYS 9 3HZ LYS 9 -4.187 -6.134 5.391 76 H ILE 10 H ILE 10 1.530 -0.046 6.610 77 HA ILE 10 HA ILE 10 3.123 1.284 4.587 78 HB ILE 10 HB ILE 10 3.520 1.188 7.587 79 1HG1 ILE 10 2HG1 ILE 10 2.193 3.286 5.839 80 2HG1 ILE 10 1HG1 ILE 10 1.365 2.206 6.958 81 1HG2 ILE 10 1HG2 ILE 10 5.575 1.758 6.380 82 2HG2 ILE 10 2HG2 ILE 10 4.954 3.144 7.274 83 3HG2 ILE 10 3HG2 ILE 10 4.722 3.046 5.528 84 1HD1 ILE 10 1HD1 ILE 10 1.584 4.408 7.916 85 2HD1 ILE 10 2HD1 ILE 10 3.332 4.368 7.687 86 3HD1 ILE 10 3HD1 ILE 10 2.566 3.261 8.827 87 H VAL 11 H VAL 11 4.405 -0.060 3.431 88 HA VAL 11 HA VAL 11 6.004 -2.101 4.848 89 HB VAL 11 HB VAL 11 6.226 -3.230 2.662 90 1HG1 VAL 11 1HG1 VAL 11 4.407 -3.866 4.177 91 2HG1 VAL 11 2HG1 VAL 11 3.920 -4.039 2.489 92 3HG1 VAL 11 3HG1 VAL 11 3.356 -2.658 3.432 93 1HG2 VAL 11 1HG2 VAL 11 6.034 -1.257 1.213 94 2HG2 VAL 11 2HG2 VAL 11 4.333 -1.099 1.650 95 3HG2 VAL 11 3HG2 VAL 11 4.883 -2.508 0.745 96 H ASP 12 H ASP 12 8.185 -2.502 4.127 97 HA ASP 12 HA ASP 12 9.591 -0.044 3.332 98 1HB ASP 12 2HB ASP 12 10.180 -1.127 5.488 99 2HB ASP 12 1HB ASP 12 10.611 -2.596 4.620 100 H LYS 13 H LYS 13 8.208 -1.870 1.438 101 HA LYS 13 HA LYS 13 10.437 -2.474 -0.361 102 1HB LYS 13 2HB LYS 13 10.055 -4.548 0.878 103 2HB LYS 13 1HB LYS 13 8.343 -4.492 0.484 104 1HG LYS 13 2HG LYS 13 8.852 -4.836 -1.874 105 2HG LYS 13 1HG LYS 13 10.580 -4.822 -1.512 106 1HD LYS 13 2HD LYS 13 9.726 -7.113 -1.759 107 2HD LYS 13 1HD LYS 13 10.326 -6.817 -0.125 108 1HE LYS 13 2HE LYS 13 7.987 -6.409 0.610 109 2HE LYS 13 1HE LYS 13 7.434 -6.818 -1.013 110 1HZ LYS 13 1HZ LYS 13 8.394 -9.027 -0.722 111 2HZ LYS 13 2HZ LYS 13 7.232 -8.699 0.459 112 3HZ LYS 13 3HZ LYS 13 8.878 -8.623 0.850 113 H SER 14 H SER 14 9.967 -1.954 -2.451 114 HA SER 14 HA SER 14 7.387 -0.778 -3.035 115 1HB SER 14 2HB SER 14 9.674 -1.191 -4.974 116 2HB SER 14 1HB SER 14 8.358 -0.026 -5.094 117 HG SER 14 HG SER 14 10.073 1.106 -4.310 118 H ARG 15 H ARG 15 8.971 -3.797 -3.721 119 HA ARG 15 HA ARG 15 6.905 -4.550 -5.681 120 1HB ARG 15 2HB ARG 15 9.425 -6.053 -4.915 121 2HB ARG 15 1HB ARG 15 8.369 -6.388 -6.287 122 1HG ARG 15 2HG ARG 15 8.992 -4.335 -7.354 123 2HG ARG 15 1HG ARG 15 9.882 -3.813 -5.928 124 1HD ARG 15 2HD ARG 15 11.400 -5.799 -6.271 125 2HD ARG 15 1HD ARG 15 10.588 -6.064 -7.818 126 HE ARG 15 HE ARG 15 11.452 -3.401 -7.681 127 1HH1 ARG 15 1HH1 ARG 15 12.741 -6.579 -8.074 128 2HH1 ARG 15 2HH1 ARG 15 14.173 -6.001 -8.852 129 1HH2 ARG 15 1HH2 ARG 15 13.281 -2.695 -8.675 130 2HH2 ARG 15 2HH2 ARG 15 14.475 -3.839 -9.190 131 H VAL 16 H VAL 16 5.151 -5.041 -4.441 132 HA VAL 16 HA VAL 16 5.524 -6.803 -2.095 133 HB VAL 16 HB VAL 16 3.203 -4.940 -2.664 134 1HG1 VAL 16 1HG1 VAL 16 2.593 -5.342 -0.315 135 2HG1 VAL 16 2HG1 VAL 16 3.919 -6.496 -0.168 136 3HG1 VAL 16 3HG1 VAL 16 2.572 -6.834 -1.256 137 1HG2 VAL 16 1HG2 VAL 16 4.154 -3.522 -0.884 138 2HG2 VAL 16 2HG2 VAL 16 5.224 -3.652 -2.280 139 3HG2 VAL 16 3HG2 VAL 16 5.567 -4.576 -0.817 140 H ALA 17 H ALA 17 4.922 -8.857 -2.388 141 HA ALA 17 HA ALA 17 2.960 -9.598 -4.392 142 1HB ALA 17 1HB ALA 17 3.468 -11.895 -3.759 143 2HB ALA 17 2HB ALA 17 4.410 -11.325 -2.380 144 3HB ALA 17 3HB ALA 17 4.956 -10.983 -4.021 145 H CYS 18 H CYS 18 0.899 -9.056 -3.825 146 HA CYS 18 HA CYS 18 -0.012 -8.974 -1.113 147 1HB CYS 18 2HB CYS 18 -2.196 -8.387 -2.065 148 2HB CYS 18 1HB CYS 18 -0.912 -7.449 -2.818 149 HG CYS 18 HG CYS 18 -2.313 -10.220 -4.242 150 H ASP 19 H ASP 19 -0.541 -10.684 0.074 151 HA ASP 19 HA ASP 19 -1.441 -13.162 -1.165 152 1HB ASP 19 2HB ASP 19 -0.750 -12.436 1.687 153 2HB ASP 19 1HB ASP 19 -1.410 -14.004 1.231 154 H GLY 20 H GLY 20 -2.637 -11.547 1.792 155 1HA GLY 20 2HA GLY 20 -5.198 -10.917 0.928 156 2HA GLY 20 1HA GLY 20 -5.258 -12.595 1.445 157 H GLY 21 H GLY 21 -6.841 -11.698 2.985 158 1HA GLY 21 2HA GLY 21 -5.491 -10.959 5.485 159 2HA GLY 21 1HA GLY 21 -6.766 -9.904 4.899 160 H GLU 22 H GLU 22 -8.917 -10.634 4.901 161 HA GLU 22 HA GLU 22 -9.604 -12.543 6.917 162 1HB GLU 22 2HB GLU 22 -11.328 -11.183 4.823 163 2HB GLU 22 1HB GLU 22 -11.940 -12.104 6.192 164 1HG GLU 22 2HG GLU 22 -10.997 -10.507 7.744 165 2HG GLU 22 1HG GLU 22 -10.245 -9.621 6.417 166 H GLY 23 H GLY 23 -11.132 -14.376 6.494 167 1HA GLY 23 2HA GLY 23 -9.960 -16.435 5.161 168 2HA GLY 23 1HA GLY 23 -11.681 -16.377 5.488 169 H ALA 24 H ALA 24 -12.681 -14.565 3.781 170 HA ALA 24 HA ALA 24 -12.536 -15.956 1.262 171 1HB ALA 24 1HB ALA 24 -14.104 -13.478 1.994 172 2HB ALA 24 2HB ALA 24 -14.664 -15.138 2.184 173 3HB ALA 24 3HB ALA 24 -14.354 -14.493 0.573 174 H LEU 25 H LEU 25 -10.715 -13.418 2.536 175 HA LEU 25 HA LEU 25 -10.369 -12.054 -0.044 176 1HB LEU 25 2HB LEU 25 -9.405 -11.259 2.702 177 2HB LEU 25 1HB LEU 25 -9.207 -10.313 1.232 178 HG LEU 25 HG LEU 25 -11.809 -10.976 2.628 179 1HD1 LEU 25 1HD1 LEU 25 -10.531 -9.197 3.682 180 2HD1 LEU 25 2HD1 LEU 25 -11.987 -8.563 2.916 181 3HD1 LEU 25 3HD1 LEU 25 -10.417 -8.345 2.141 182 1HD2 LEU 25 1HD2 LEU 25 -11.380 -9.514 0.017 183 2HD2 LEU 25 2HD2 LEU 25 -12.908 -9.628 0.889 184 3HD2 LEU 25 3HD2 LEU 25 -12.163 -11.080 0.223 185 H GLY 26 H GLY 26 -9.115 -14.728 0.890 186 1HA GLY 26 2HA GLY 26 -6.277 -14.189 0.785 187 2HA GLY 26 1HA GLY 26 -7.042 -15.767 0.735 188 H HIS 27 H HIS 27 -4.897 -14.310 -0.938 189 HA HIS 27 HA HIS 27 -6.022 -15.042 -3.570 190 1HB HIS 27 2HB HIS 27 -4.033 -12.805 -3.099 191 2HB HIS 27 1HB HIS 27 -4.828 -13.215 -4.616 192 HD1 HIS 27 HD1 HIS 27 -5.150 -11.067 -1.706 193 HD2 HIS 27 HD2 HIS 27 -7.738 -12.733 -4.499 194 HE1 HIS 27 HE1 HIS 27 -7.278 -9.770 -1.503 195 HE2 HIS 27 HE2 HIS 27 -8.753 -10.662 -3.327 196 HA PRO 28 HA PRO 28 -2.816 -18.005 -3.919 197 1HB PRO 28 2HB PRO 28 -2.498 -17.165 -6.758 198 2HB PRO 28 1HB PRO 28 -2.855 -18.760 -6.089 199 1HG PRO 28 2HG PRO 28 -4.765 -17.337 -7.271 200 2HG PRO 28 1HG PRO 28 -5.116 -18.282 -5.810 201 1HD PRO 28 2HD PRO 28 -4.679 -15.329 -6.100 202 2HD PRO 28 1HD PRO 28 -5.859 -16.198 -5.096 203 H ARG 29 H ARG 29 -1.888 -15.160 -5.889 204 HA ARG 29 HA ARG 29 0.500 -14.542 -4.687 205 1HB ARG 29 2HB ARG 29 1.170 -16.850 -5.220 206 2HB ARG 29 1HB ARG 29 0.883 -16.545 -6.922 207 1HG ARG 29 2HG ARG 29 2.805 -14.782 -5.491 208 2HG ARG 29 1HG ARG 29 3.295 -16.429 -5.847 209 1HD ARG 29 2HD ARG 29 2.400 -15.827 -8.253 210 2HD ARG 29 1HD ARG 29 2.694 -14.179 -7.706 211 HE ARG 29 HE ARG 29 4.983 -15.648 -7.142 212 1HH1 ARG 29 1HH1 ARG 29 3.227 -14.617 -9.931 213 2HH1 ARG 29 2HH1 ARG 29 4.617 -14.691 -10.952 214 1HH2 ARG 29 1HH2 ARG 29 6.745 -15.707 -8.468 215 2HH2 ARG 29 2HH2 ARG 29 6.577 -15.304 -10.141 216 H VAL 30 H VAL 30 -0.136 -12.588 -5.275 217 HA VAL 30 HA VAL 30 0.109 -11.814 -8.119 218 HB VAL 30 HB VAL 30 -1.697 -10.516 -6.056 219 1HG1 VAL 30 1HG1 VAL 30 -0.878 -8.912 -7.701 220 2HG1 VAL 30 2HG1 VAL 30 -2.596 -9.234 -7.948 221 3HG1 VAL 30 3HG1 VAL 30 -1.397 -9.971 -9.013 222 1HG2 VAL 30 1HG2 VAL 30 -3.563 -11.438 -7.355 223 2HG2 VAL 30 2HG2 VAL 30 -2.537 -12.717 -6.702 224 3HG2 VAL 30 3HG2 VAL 30 -2.418 -12.272 -8.406 225 H TRP 31 H TRP 31 1.525 -10.152 -8.568 226 HA TRP 31 HA TRP 31 2.906 -8.945 -6.253 227 1HB TRP 31 2HB TRP 31 3.909 -9.695 -9.000 228 2HB TRP 31 1HB TRP 31 4.807 -8.610 -7.944 229 HD1 TRP 31 HD TRP 31 3.321 -12.207 -7.738 230 HE1 TRP 31 HE1 TRP 31 4.926 -13.641 -6.323 231 HE3 TRP 31 HE3 TRP 31 6.749 -8.617 -6.531 232 HZ2 TRP 31 HZ2 TRP 31 7.345 -13.289 -4.898 233 HZ3 TRP 31 HZ3 TRP 31 8.682 -9.240 -5.140 234 HH2 TRP 31 HH TRP 31 8.972 -11.534 -4.342 235 H LEU 32 H LEU 32 2.543 -6.865 -5.907 236 HA LEU 32 HA LEU 32 1.698 -5.126 -8.119 237 1HB LEU 32 2HB LEU 32 1.531 -4.826 -5.122 238 2HB LEU 32 1HB LEU 32 1.216 -3.492 -6.216 239 HG LEU 32 HG LEU 32 -0.626 -4.854 -7.248 240 1HD1 LEU 32 1HD1 LEU 32 -1.508 -6.764 -5.998 241 2HD1 LEU 32 2HD1 LEU 32 -0.122 -6.691 -4.908 242 3HD1 LEU 32 3HD1 LEU 32 0.115 -7.080 -6.611 243 1HD2 LEU 32 1HD2 LEU 32 -2.214 -4.464 -5.430 244 2HD2 LEU 32 2HD2 LEU 32 -1.087 -3.119 -5.587 245 3HD2 LEU 32 3HD2 LEU 32 -0.879 -4.293 -4.287 246 H GLN 33 H GLN 33 2.534 -2.881 -8.121 247 HA GLN 33 HA GLN 33 5.347 -2.664 -7.217 248 1HB GLN 33 2HB GLN 33 5.206 -3.289 -9.629 249 2HB GLN 33 1HB GLN 33 4.262 -1.838 -9.930 250 1HG GLN 33 2HG GLN 33 6.552 -1.498 -10.608 251 2HG GLN 33 1HG GLN 33 6.174 -0.463 -9.230 252 1HE2 GLN 33 1HE2 GLN 33 8.344 -0.269 -8.685 253 2HE2 GLN 33 2HE2 GLN 33 9.236 -1.560 -7.972 254 H ILE 34 H ILE 34 5.435 -0.996 -5.834 255 HA ILE 34 HA ILE 34 3.468 1.060 -5.706 256 HB ILE 34 HB ILE 34 6.176 0.875 -4.365 257 1HG1 ILE 34 2HG1 ILE 34 3.376 0.268 -3.365 258 2HG1 ILE 34 1HG1 ILE 34 4.617 -0.923 -3.740 259 1HG2 ILE 34 1HG2 ILE 34 5.401 2.620 -2.856 260 2HG2 ILE 34 2HG2 ILE 34 3.885 2.745 -3.747 261 3HG2 ILE 34 3HG2 ILE 34 5.401 3.205 -4.519 262 1HD1 ILE 34 1HD1 ILE 34 6.005 0.009 -1.926 263 2HD1 ILE 34 2HD1 ILE 34 4.456 -0.618 -1.361 264 3HD1 ILE 34 3HD1 ILE 34 4.693 1.121 -1.528 265 HA PRO 35 HA PRO 35 5.394 3.678 -8.818 266 1HB PRO 35 2HB PRO 35 3.421 5.457 -9.077 267 2HB PRO 35 1HB PRO 35 3.199 3.780 -9.600 268 1HG PRO 35 2HG PRO 35 2.325 5.088 -7.038 269 2HG PRO 35 1HG PRO 35 1.383 4.054 -8.127 270 1HD PRO 35 2HD PRO 35 2.609 3.126 -5.858 271 2HD PRO 35 1HD PRO 35 2.320 2.111 -7.287 272 H GLU 36 H GLU 36 6.931 5.185 -8.495 273 HA GLU 36 HA GLU 36 7.296 6.711 -6.175 274 1HB GLU 36 2HB GLU 36 8.380 6.920 -8.971 275 2HB GLU 36 1HB GLU 36 8.785 8.139 -7.772 276 1HG GLU 36 2HG GLU 36 9.285 5.184 -7.444 277 2HG GLU 36 1HG GLU 36 10.482 6.346 -8.013 278 H ASP 37 H ASP 37 5.155 7.260 -8.805 279 HA ASP 37 HA ASP 37 4.992 10.091 -8.712 280 1HB ASP 37 2HB ASP 37 2.745 8.232 -9.506 281 2HB ASP 37 1HB ASP 37 3.063 9.865 -10.089 282 H THR 38 H THR 38 3.348 7.535 -6.924 283 HA THR 38 HA THR 38 1.751 9.538 -5.444 284 HB THR 38 HB THR 38 0.245 7.736 -4.819 285 HG1 THR 38 HG1 THR 38 0.644 5.599 -5.496 286 1HG2 THR 38 1HG2 THR 38 -0.620 7.060 -7.014 287 2HG2 THR 38 2HG2 THR 38 0.886 7.574 -7.772 288 3HG2 THR 38 3HG2 THR 38 -0.169 8.766 -7.010 289 H GLY 39 H GLY 39 3.651 6.550 -4.962 290 1HA GLY 39 2HA GLY 39 5.178 6.268 -3.123 291 2HA GLY 39 1HA GLY 39 4.222 7.411 -2.193 292 H TRP 40 H TRP 40 2.093 5.454 -3.780 293 HA TRP 40 HA TRP 40 2.103 3.200 -1.951 294 1HB TRP 40 2HB TRP 40 -0.224 3.671 -1.144 295 2HB TRP 40 1HB TRP 40 0.975 4.817 -0.555 296 HD1 TRP 40 HD TRP 40 0.702 7.344 -1.249 297 HE1 TRP 40 HE1 TRP 40 -1.164 8.665 -2.437 298 HE3 TRP 40 HE3 TRP 40 -2.060 3.427 -3.045 299 HZ2 TRP 40 HZ2 TRP 40 -3.487 8.124 -3.933 300 HZ3 TRP 40 HZ3 TRP 40 -4.091 3.918 -4.350 301 HH2 TRP 40 HH TRP 40 -4.788 6.218 -4.780 302 H VAL 41 H VAL 41 0.441 1.569 -2.513 303 HA VAL 41 HA VAL 41 -0.992 2.013 -5.033 304 HB VAL 41 HB VAL 41 1.149 0.990 -5.713 305 1HG1 VAL 41 1HG1 VAL 41 1.726 -1.293 -5.071 306 2HG1 VAL 41 2HG1 VAL 41 0.328 -1.361 -3.997 307 3HG1 VAL 41 3HG1 VAL 41 1.649 -0.244 -3.655 308 1HG2 VAL 41 1HG2 VAL 41 -1.224 -0.862 -6.009 309 2HG2 VAL 41 2HG2 VAL 41 0.219 -0.873 -7.023 310 3HG2 VAL 41 3HG2 VAL 41 -0.852 0.529 -7.031 311 H GLU 42 H GLU 42 -3.023 1.230 -4.914 312 HA GLU 42 HA GLU 42 -3.686 -0.491 -2.628 313 1HB GLU 42 2HB GLU 42 -6.063 0.277 -3.111 314 2HB GLU 42 1HB GLU 42 -4.945 1.496 -2.528 315 1HG GLU 42 2HG GLU 42 -5.997 2.652 -4.192 316 2HG GLU 42 1HG GLU 42 -4.614 2.010 -5.072 317 H CYS 43 H CYS 43 -4.923 -2.357 -2.825 318 HA CYS 43 HA CYS 43 -4.899 -3.539 -5.519 319 1HB CYS 43 2HB CYS 43 -3.641 -4.801 -3.871 320 2HB CYS 43 1HB CYS 43 -5.044 -4.870 -2.810 321 HG CYS 43 HG CYS 43 -4.725 -7.392 -3.926 322 HA PRO 44 HA PRO 44 -9.389 -3.122 -5.511 323 1HB PRO 44 2HB PRO 44 -9.767 -4.408 -7.902 324 2HB PRO 44 1HB PRO 44 -9.268 -2.718 -7.766 325 1HG PRO 44 2HG PRO 44 -7.585 -5.154 -8.248 326 2HG PRO 44 1HG PRO 44 -7.512 -3.568 -9.043 327 1HD PRO 44 2HD PRO 44 -5.783 -4.258 -7.101 328 2HD PRO 44 1HD PRO 44 -6.375 -2.592 -7.272 329 H TYR 45 H TYR 45 -7.500 -5.989 -5.415 330 HA TYR 45 HA TYR 45 -9.730 -7.837 -5.324 331 1HB TYR 45 2HB TYR 45 -6.783 -8.241 -4.723 332 2HB TYR 45 1HB TYR 45 -7.983 -9.528 -4.783 333 HD1 TYR 45 HD2 TYR 45 -6.019 -7.147 -6.778 334 HD2 TYR 45 HD1 TYR 45 -8.879 -10.301 -6.902 335 HE1 TYR 45 HE2 TYR 45 -5.638 -7.390 -9.192 336 HE2 TYR 45 HE1 TYR 45 -8.502 -10.553 -9.316 337 HH TYR 45 HH TYR 45 -7.679 -9.249 -11.202 338 H CYS 46 H CYS 46 -8.840 -5.585 -3.213 339 HA CYS 46 HA CYS 46 -9.663 -5.145 -1.142 340 1HB CYS 46 2HB CYS 46 -10.379 -8.078 -1.030 341 2HB CYS 46 1HB CYS 46 -10.736 -6.921 0.247 342 HG CYS 46 HG CYS 46 -12.942 -6.064 -0.734 343 H ASP 47 H ASP 47 -6.902 -5.961 -1.821 344 HA ASP 47 HA ASP 47 -5.951 -6.773 0.817 345 1HB ASP 47 2HB ASP 47 -4.432 -6.113 -1.716 346 2HB ASP 47 1HB ASP 47 -3.676 -6.599 -0.201 347 H CYS 48 H CYS 48 -7.143 -4.032 -0.351 348 HA CYS 48 HA CYS 48 -7.203 -1.911 0.417 349 1HB CYS 48 2HB CYS 48 -5.370 -2.981 2.575 350 2HB CYS 48 1HB CYS 48 -6.152 -1.403 2.620 351 HG CYS 48 HG CYS 48 -7.373 -3.450 4.296 352 H LYS 49 H LYS 49 -5.139 -0.311 1.637 353 HA LYS 49 HA LYS 49 -3.655 0.269 -0.816 354 1HB LYS 49 2HB LYS 49 -5.001 2.057 0.188 355 2HB LYS 49 1HB LYS 49 -4.084 1.924 1.681 356 1HG LYS 49 2HG LYS 49 -2.048 2.614 0.472 357 2HG LYS 49 1HG LYS 49 -3.000 2.796 -0.998 358 1HD LYS 49 2HD LYS 49 -3.570 4.311 1.558 359 2HD LYS 49 1HD LYS 49 -2.534 4.929 0.272 360 1HE LYS 49 2HE LYS 49 -4.685 5.892 -0.045 361 2HE LYS 49 1HE LYS 49 -4.482 4.671 -1.295 362 1HZ LYS 49 1HZ LYS 49 -5.876 3.175 -0.046 363 2HZ LYS 49 2HZ LYS 49 -6.688 4.636 -0.273 364 3HZ LYS 49 3HZ LYS 49 -5.999 4.282 1.227 365 H TYR 50 H TYR 50 -1.525 -0.124 -1.017 366 HA TYR 50 HA TYR 50 0.050 -0.809 1.359 367 1HB TYR 50 2HB TYR 50 0.575 -1.194 -1.597 368 2HB TYR 50 1HB TYR 50 1.774 -1.535 -0.355 369 HD1 TYR 50 HD2 TYR 50 1.246 -3.288 1.390 370 HD2 TYR 50 HD1 TYR 50 -1.105 -2.790 -2.131 371 HE1 TYR 50 HE2 TYR 50 0.330 -5.551 1.685 372 HE2 TYR 50 HE1 TYR 50 -2.026 -5.049 -1.837 373 HH TYR 50 HH TYR 50 -1.887 -6.751 0.952 374 H VAL 51 H VAL 51 0.887 0.954 2.317 375 HA VAL 51 HA VAL 51 1.817 3.227 0.726 376 HB VAL 51 HB VAL 51 1.651 2.877 3.730 377 1HG1 VAL 51 1HG1 VAL 51 3.392 4.483 3.125 378 2HG1 VAL 51 2HG1 VAL 51 2.010 5.297 3.860 379 3HG1 VAL 51 3HG1 VAL 51 2.240 5.360 2.113 380 1HG2 VAL 51 1HG2 VAL 51 -0.283 4.382 3.590 381 2HG2 VAL 51 2HG2 VAL 51 -0.549 2.900 2.670 382 3HG2 VAL 51 3HG2 VAL 51 -0.142 4.398 1.831 383 H LEU 52 H LEU 52 3.928 3.697 0.344 384 HA LEU 52 HA LEU 52 5.938 1.800 1.211 385 1HB LEU 52 2HB LEU 52 5.858 2.595 -1.115 386 2HB LEU 52 1HB LEU 52 6.186 4.226 -0.573 387 HG LEU 52 HG LEU 52 8.405 3.491 0.254 388 1HD1 LEU 52 1HD1 LEU 52 7.897 1.157 0.718 389 2HD1 LEU 52 2HD1 LEU 52 9.268 1.292 -0.379 390 3HD1 LEU 52 3HD1 LEU 52 7.679 0.844 -1.005 391 1HD2 LEU 52 1HD2 LEU 52 8.195 4.436 -1.990 392 2HD2 LEU 52 2HD2 LEU 52 7.876 2.830 -2.650 393 3HD2 LEU 52 3HD2 LEU 52 9.449 3.195 -1.940 394 H LYS 53 H LYS 53 6.830 2.040 3.137 395 HA LYS 53 HA LYS 53 6.999 4.351 4.687 396 1HB LYS 53 2HB LYS 53 7.247 2.357 5.860 397 2HB LYS 53 1HB LYS 53 8.382 1.688 4.705 398 1HG LYS 53 2HG LYS 53 9.206 4.031 6.380 399 2HG LYS 53 1HG LYS 53 9.173 2.415 7.092 400 1HD LYS 53 2HD LYS 53 10.641 1.620 5.250 401 2HD LYS 53 1HD LYS 53 10.728 3.271 4.642 402 1HE LYS 53 2HE LYS 53 11.762 3.979 6.760 403 2HE LYS 53 1HE LYS 53 11.698 2.311 7.336 404 1HZ LYS 53 1HZ LYS 53 13.865 2.741 6.471 405 2HZ LYS 53 2HZ LYS 53 13.243 3.341 5.018 406 3HZ LYS 53 3HZ LYS 53 13.082 1.698 5.392 407 H GLY 54 H GLY 54 8.501 5.959 4.941 408 1HA GLY 54 2HA GLY 54 10.304 7.322 4.482 409 2HA GLY 54 1HA GLY 54 11.143 5.902 3.878 410 H SER 55 H SER 55 8.163 7.448 2.735 411 HA SER 55 HA SER 55 9.458 8.198 0.210 412 1HB SER 55 2HB SER 55 8.632 5.892 -0.137 413 2HB SER 55 1HB SER 55 7.012 6.404 0.330 414 HG SER 55 HG SER 55 8.346 6.717 -2.053 415 H LYS 56 H LYS 56 7.238 8.890 -1.257 416 HA LYS 56 HA LYS 56 6.622 11.438 -0.252 417 1HB LYS 56 2HB LYS 56 5.206 9.843 -2.401 418 2HB LYS 56 1HB LYS 56 5.032 11.574 -2.137 419 1HG LYS 56 2HG LYS 56 7.424 11.872 -2.606 420 2HG LYS 56 1HG LYS 56 7.565 10.144 -2.920 421 1HD LYS 56 2HD LYS 56 6.043 10.313 -4.796 422 2HD LYS 56 1HD LYS 56 5.747 12.016 -4.441 423 1HE LYS 56 2HE LYS 56 8.407 10.828 -5.236 424 2HE LYS 56 1HE LYS 56 7.324 11.718 -6.305 425 1HZ LYS 56 1HZ LYS 56 7.590 13.663 -4.903 426 2HZ LYS 56 2HZ LYS 56 9.090 13.128 -5.455 427 3HZ LYS 56 3HZ LYS 56 8.615 12.810 -3.863 428 H ALA 57 H ALA 57 5.012 8.395 0.194 429 HA ALA 57 HA ALA 57 2.583 9.653 1.239 430 1HB ALA 57 1HB ALA 57 2.341 7.758 -0.277 431 2HB ALA 57 2HB ALA 57 1.663 7.397 1.313 432 3HB ALA 57 3HB ALA 57 3.231 6.735 0.851 433 H ASP 58 H ASP 58 5.541 8.465 2.476 434 HA ASP 58 HA ASP 58 4.483 8.547 5.211 435 1HB ASP 58 2HB ASP 58 4.437 6.185 4.626 436 2HB ASP 58 1HB ASP 58 6.109 6.254 4.080 437 H ALA 59 H ALA 59 5.647 10.064 6.208 438 HA ALA 59 HA ALA 59 8.586 9.981 5.993 439 1HB ALA 59 1HB ALA 59 6.922 12.508 6.010 440 2HB ALA 59 2HB ALA 59 7.791 11.853 4.623 441 3HB ALA 59 3HB ALA 59 8.685 12.425 6.029 442 H LEU 60 H LEU 60 5.990 11.641 7.806 443 HA LEU 60 HA LEU 60 7.240 10.702 10.318 444 1HB LEU 60 2HB LEU 60 5.748 13.290 9.835 445 2HB LEU 60 1HB LEU 60 6.308 12.731 11.402 446 HG LEU 60 HG LEU 60 8.079 13.436 9.052 447 1HD1 LEU 60 1HD1 LEU 60 8.793 15.332 10.473 448 2HD1 LEU 60 2HD1 LEU 60 7.533 14.907 11.633 449 3HD1 LEU 60 3HD1 LEU 60 7.094 15.426 10.007 450 1HD2 LEU 60 1HD2 LEU 60 9.938 13.169 10.634 451 2HD2 LEU 60 2HD2 LEU 60 9.057 11.658 10.411 452 3HD2 LEU 60 3HD2 LEU 60 8.808 12.617 11.872 453 H GLU 61 H GLU 61 4.080 12.176 9.436 454 HA GLU 61 HA GLU 61 1.927 11.474 9.766 455 1HB GLU 61 2HB GLU 61 3.185 8.750 9.325 456 2HB GLU 61 1HB GLU 61 1.475 9.131 9.155 457 1HG GLU 61 2HG GLU 61 3.679 10.331 7.486 458 2HG GLU 61 1HG GLU 61 2.681 8.962 7.001 459 H HIS 62 H HIS 62 1.119 8.832 10.894 460 HA HIS 62 HA HIS 62 1.701 9.296 13.730 461 1HB HIS 62 2HB HIS 62 -0.208 7.340 12.417 462 2HB HIS 62 1HB HIS 62 -0.054 7.611 14.149 463 HD1 HIS 62 HD1 HIS 62 -0.132 10.619 14.360 464 HD2 HIS 62 HD2 HIS 62 -2.581 8.486 11.764 465 HE1 HIS 62 HE1 HIS 62 -2.087 12.116 13.896 466 HE2 HIS 62 HE2 HIS 62 -3.658 10.712 12.531 467 H HIS 63 H HIS 63 3.538 8.100 11.593 468 HA HIS 63 HA HIS 63 3.964 5.356 12.108 469 1HB HIS 63 2HB HIS 63 4.762 6.752 10.119 470 2HB HIS 63 1HB HIS 63 6.044 7.348 11.162 471 HD1 HIS 63 HD1 HIS 63 5.838 5.224 8.522 472 HD2 HIS 63 HD2 HIS 63 7.224 4.618 12.400 473 HE1 HIS 63 HE1 HIS 63 7.399 3.260 8.386 474 HE2 HIS 63 HE2 HIS 63 8.305 2.978 10.715 475 H HIS 64 H HIS 64 4.245 4.777 14.221 476 HA HIS 64 HA HIS 64 6.178 6.293 15.857 477 1HB HIS 64 2HB HIS 64 5.007 5.209 17.809 478 2HB HIS 64 1HB HIS 64 4.009 6.309 16.864 479 HD1 HIS 64 HD1 HIS 64 2.160 5.216 15.350 480 HD2 HIS 64 HD2 HIS 64 4.109 2.576 17.902 481 HE1 HIS 64 HE1 HIS 64 0.744 3.151 15.385 482 HE2 HIS 64 HE2 HIS 64 2.011 1.514 16.814 483 H HIS 65 H HIS 65 8.044 5.377 16.456 484 HA HIS 65 HA HIS 65 8.645 2.647 15.682 485 1HB HIS 65 2HB HIS 65 10.936 3.155 16.368 486 2HB HIS 65 1HB HIS 65 10.310 4.456 15.363 487 HD1 HIS 65 HD1 HIS 65 10.845 3.678 19.050 488 HD2 HIS 65 HD2 HIS 65 10.594 6.943 16.480 489 HE1 HIS 65 HE1 HIS 65 11.394 5.685 20.453 490 HE2 HIS 65 HE2 HIS 65 11.096 7.652 18.920 491 H HIS 66 H HIS 66 6.677 2.972 17.809 492 HA HIS 66 HA HIS 66 6.060 2.137 19.810 493 1HB HIS 66 2HB HIS 66 6.993 0.023 19.229 494 2HB HIS 66 1HB HIS 66 8.634 0.586 19.513 495 HD1 HIS 66 HD1 HIS 66 9.529 -0.460 21.560 496 HD2 HIS 66 HD2 HIS 66 5.482 0.388 21.933 497 HE1 HIS 66 HE1 HIS 66 8.916 -1.132 23.896 498 HE2 HIS 66 HE2 HIS 66 6.526 -0.400 24.159 499 H HIS 67 H HIS 67 5.940 3.263 21.612 500 HA HIS 67 HA HIS 67 8.209 4.807 22.563 501 1HB HIS 67 2HB HIS 67 6.529 5.593 24.315 502 2HB HIS 67 1HB HIS 67 6.181 6.007 22.644 503 HD1 HIS 67 HD1 HIS 67 5.185 3.318 25.148 504 HD2 HIS 67 HD2 HIS 67 3.637 5.405 21.910 505 HE1 HIS 67 HE1 HIS 67 2.799 2.582 24.953 506 HE2 HIS 67 HE2 HIS 67 1.830 4.042 23.162 Start of MODEL 10 1 1H MET 1 1H MET 1 -18.391 5.297 15.950 2 2H MET 1 2H MET 1 -18.003 4.009 16.977 3 3H MET 1 3H MET 1 -19.370 4.955 17.287 4 HA MET 1 HA MET 1 -19.965 2.811 16.337 5 1HB MET 1 2HB MET 1 -20.500 5.256 14.637 6 2HB MET 1 1HB MET 1 -21.347 3.728 14.432 7 1HG MET 1 2HG MET 1 -21.366 5.462 16.898 8 2HG MET 1 1HG MET 1 -22.682 5.265 15.740 9 1HE MET 1 1HE MET 1 -23.110 4.868 18.874 10 2HE MET 1 2HE MET 1 -24.093 3.403 18.879 11 3HE MET 1 3HE MET 1 -24.385 4.655 17.672 12 H THR 2 H THR 2 -17.080 3.712 15.251 13 HA THR 2 HA THR 2 -17.241 2.520 12.570 14 HB THR 2 HB THR 2 -14.861 3.199 12.353 15 HG1 THR 2 HG1 THR 2 -14.163 4.714 14.121 16 1HG2 THR 2 1HG2 THR 2 -16.626 4.743 11.642 17 2HG2 THR 2 2HG2 THR 2 -15.242 5.622 12.288 18 3HG2 THR 2 3HG2 THR 2 -16.697 5.424 13.264 19 H ILE 3 H ILE 3 -16.468 0.513 12.076 20 HA ILE 3 HA ILE 3 -15.342 -1.167 14.143 21 HB ILE 3 HB ILE 3 -15.326 -2.967 12.584 22 1HG1 ILE 3 2HG1 ILE 3 -14.351 -1.739 10.633 23 2HG1 ILE 3 1HG1 ILE 3 -15.697 -2.783 10.194 24 1HG2 ILE 3 1HG2 ILE 3 -17.512 -2.387 13.440 25 2HG2 ILE 3 2HG2 ILE 3 -17.656 -2.993 11.790 26 3HG2 ILE 3 3HG2 ILE 3 -17.769 -1.261 12.105 27 1HD1 ILE 3 1HD1 ILE 3 -15.724 0.214 10.450 28 2HD1 ILE 3 2HD1 ILE 3 -17.160 -0.772 10.178 29 3HD1 ILE 3 3HD1 ILE 3 -15.870 -0.742 8.978 30 H GLN 4 H GLN 4 -14.130 0.928 11.723 31 HA GLN 4 HA GLN 4 -12.075 1.664 11.170 32 1HB GLN 4 2HB GLN 4 -11.194 0.103 13.603 33 2HB GLN 4 1HB GLN 4 -10.162 1.201 12.697 34 1HG GLN 4 2HG GLN 4 -11.756 3.038 13.204 35 2HG GLN 4 1HG GLN 4 -12.658 1.919 14.226 36 1HE2 GLN 4 1HE2 GLN 4 -10.216 0.604 15.190 37 2HE2 GLN 4 2HE2 GLN 4 -9.500 1.707 16.306 38 H ALA 5 H ALA 5 -11.698 0.800 9.210 39 HA ALA 5 HA ALA 5 -10.295 -1.797 9.078 40 1HB ALA 5 1HB ALA 5 -12.389 -1.739 7.813 41 2HB ALA 5 2HB ALA 5 -11.001 -1.920 6.738 42 3HB ALA 5 3HB ALA 5 -11.803 -0.356 6.894 43 HA PRO 6 HA PRO 6 -6.915 1.195 8.260 44 1HB PRO 6 2HB PRO 6 -5.219 -1.113 8.977 45 2HB PRO 6 1HB PRO 6 -5.269 0.506 9.677 46 1HG PRO 6 2HG PRO 6 -6.208 -1.638 11.004 47 2HG PRO 6 1HG PRO 6 -6.958 -0.037 11.154 48 1HD PRO 6 2HD PRO 6 -7.845 -2.396 9.519 49 2HD PRO 6 1HD PRO 6 -8.813 -1.282 10.507 50 H GLU 7 H GLU 7 -7.494 1.056 6.000 51 HA GLU 7 HA GLU 7 -6.511 -1.036 4.345 52 1HB GLU 7 2HB GLU 7 -7.151 0.379 2.460 53 2HB GLU 7 1HB GLU 7 -8.423 0.366 3.675 54 1HG GLU 7 2HG GLU 7 -7.585 2.533 4.528 55 2HG GLU 7 1HG GLU 7 -6.385 2.549 3.239 56 H THR 8 H THR 8 -5.159 1.707 5.679 57 HA THR 8 HA THR 8 -2.997 2.045 3.762 58 HB THR 8 HB THR 8 -3.387 3.404 6.450 59 HG1 THR 8 HG1 THR 8 -5.065 4.102 5.264 60 1HG2 THR 8 1HG2 THR 8 -1.658 4.163 4.088 61 2HG2 THR 8 2HG2 THR 8 -1.081 3.542 5.634 62 3HG2 THR 8 3HG2 THR 8 -1.872 5.114 5.558 63 H LYS 9 H LYS 9 -1.432 0.495 3.802 64 HA LYS 9 HA LYS 9 -0.482 -0.448 6.444 65 1HB LYS 9 2HB LYS 9 -0.668 -2.048 3.877 66 2HB LYS 9 1HB LYS 9 -0.120 -2.652 5.441 67 1HG LYS 9 2HG LYS 9 -2.317 -2.332 6.392 68 2HG LYS 9 1HG LYS 9 -2.881 -1.563 4.912 69 1HD LYS 9 2HD LYS 9 -2.434 -3.726 3.715 70 2HD LYS 9 1HD LYS 9 -2.080 -4.453 5.287 71 1HE LYS 9 2HE LYS 9 -4.701 -3.228 4.409 72 2HE LYS 9 1HE LYS 9 -4.369 -4.941 4.645 73 1HZ LYS 9 1HZ LYS 9 -3.926 -4.421 7.012 74 2HZ LYS 9 2HZ LYS 9 -5.522 -4.122 6.544 75 3HZ LYS 9 3HZ LYS 9 -4.448 -2.836 6.741 76 H ILE 10 H ILE 10 1.578 -0.085 6.849 77 HA ILE 10 HA ILE 10 3.222 1.207 4.847 78 HB ILE 10 HB ILE 10 3.776 0.629 7.766 79 1HG1 ILE 10 2HG1 ILE 10 1.864 2.152 7.425 80 2HG1 ILE 10 1HG1 ILE 10 3.238 2.998 8.133 81 1HG2 ILE 10 1HG2 ILE 10 5.852 0.897 6.550 82 2HG2 ILE 10 2HG2 ILE 10 5.560 2.316 7.557 83 3HG2 ILE 10 3HG2 ILE 10 5.264 2.391 5.818 84 1HD1 ILE 10 1HD1 ILE 10 2.164 4.360 6.452 85 2HD1 ILE 10 2HD1 ILE 10 2.380 3.091 5.243 86 3HD1 ILE 10 3HD1 ILE 10 3.787 3.914 5.923 87 H VAL 11 H VAL 11 4.655 0.193 3.591 88 HA VAL 11 HA VAL 11 6.053 -2.206 4.604 89 HB VAL 11 HB VAL 11 6.024 -3.169 2.323 90 1HG1 VAL 11 1HG1 VAL 11 4.342 -3.892 3.932 91 2HG1 VAL 11 2HG1 VAL 11 3.676 -3.879 2.298 92 3HG1 VAL 11 3HG1 VAL 11 3.272 -2.583 3.425 93 1HG2 VAL 11 1HG2 VAL 11 5.778 -1.118 1.027 94 2HG2 VAL 11 2HG2 VAL 11 4.152 -0.889 1.670 95 3HG2 VAL 11 3HG2 VAL 11 4.496 -2.262 0.620 96 H ASP 12 H ASP 12 8.229 -2.480 3.875 97 HA ASP 12 HA ASP 12 9.517 0.014 3.069 98 1HB ASP 12 2HB ASP 12 11.610 -1.060 3.690 99 2HB ASP 12 1HB ASP 12 10.425 -1.281 4.974 100 H LYS 13 H LYS 13 8.486 -2.868 1.565 101 HA LYS 13 HA LYS 13 10.435 -2.654 -0.617 102 1HB LYS 13 2HB LYS 13 8.309 -4.737 -0.066 103 2HB LYS 13 1HB LYS 13 9.423 -4.779 -1.428 104 1HG LYS 13 2HG LYS 13 11.316 -4.921 0.134 105 2HG LYS 13 1HG LYS 13 10.185 -4.902 1.488 106 1HD LYS 13 2HD LYS 13 9.169 -6.988 0.652 107 2HD LYS 13 1HD LYS 13 10.329 -7.009 -0.678 108 1HE LYS 13 2HE LYS 13 12.170 -7.141 0.966 109 2HE LYS 13 1HE LYS 13 10.985 -7.187 2.268 110 1HZ LYS 13 1HZ LYS 13 11.242 -9.199 0.102 111 2HZ LYS 13 2HZ LYS 13 10.129 -9.253 1.373 112 3HZ LYS 13 3HZ LYS 13 11.779 -9.393 1.691 113 H SER 14 H SER 14 9.891 -2.186 -2.726 114 HA SER 14 HA SER 14 7.461 -0.664 -3.123 115 1HB SER 14 2HB SER 14 9.607 -1.359 -5.148 116 2HB SER 14 1HB SER 14 8.368 -0.114 -5.313 117 HG SER 14 HG SER 14 10.070 1.006 -4.606 118 H ARG 15 H ARG 15 8.529 -3.892 -3.824 119 HA ARG 15 HA ARG 15 6.030 -4.328 -5.332 120 1HB ARG 15 2HB ARG 15 7.143 -6.314 -6.346 121 2HB ARG 15 1HB ARG 15 7.869 -4.774 -6.785 122 1HG ARG 15 2HG ARG 15 9.569 -5.207 -4.957 123 2HG ARG 15 1HG ARG 15 8.935 -6.854 -4.895 124 1HD ARG 15 2HD ARG 15 10.924 -6.661 -6.344 125 2HD ARG 15 1HD ARG 15 9.494 -7.196 -7.231 126 HE ARG 15 HE ARG 15 9.777 -4.371 -7.362 127 1HH1 ARG 15 1HH1 ARG 15 11.122 -7.268 -8.665 128 2HH1 ARG 15 2HH1 ARG 15 11.575 -6.504 -10.146 129 1HH2 ARG 15 1HH2 ARG 15 10.367 -3.417 -9.252 130 2HH2 ARG 15 2HH2 ARG 15 11.171 -4.345 -10.472 131 H VAL 16 H VAL 16 4.538 -5.440 -4.339 132 HA VAL 16 HA VAL 16 5.276 -7.164 -2.049 133 HB VAL 16 HB VAL 16 2.750 -5.516 -2.366 134 1HG1 VAL 16 1HG1 VAL 16 3.739 -7.160 -0.029 135 2HG1 VAL 16 2HG1 VAL 16 2.371 -7.550 -1.072 136 3HG1 VAL 16 3HG1 VAL 16 2.307 -6.132 -0.026 137 1HG2 VAL 16 1HG2 VAL 16 3.648 -4.105 -0.569 138 2HG2 VAL 16 2HG2 VAL 16 4.701 -4.088 -1.982 139 3HG2 VAL 16 3HG2 VAL 16 5.138 -5.049 -0.569 140 H ALA 17 H ALA 17 4.276 -9.143 -1.838 141 HA ALA 17 HA ALA 17 2.793 -10.127 -4.164 142 1HB ALA 17 1HB ALA 17 4.719 -11.421 -3.389 143 2HB ALA 17 2HB ALA 17 3.226 -12.353 -3.260 144 3HB ALA 17 3HB ALA 17 3.945 -11.638 -1.818 145 H CYS 18 H CYS 18 0.647 -9.826 -4.063 146 HA CYS 18 HA CYS 18 -0.788 -9.961 -1.539 147 1HB CYS 18 2HB CYS 18 -1.769 -9.494 -4.364 148 2HB CYS 18 1HB CYS 18 -2.795 -9.463 -2.934 149 HG CYS 18 HG CYS 18 -1.279 -7.311 -1.782 150 H ASP 19 H ASP 19 -0.693 -12.095 -0.857 151 HA ASP 19 HA ASP 19 -1.658 -14.221 -2.568 152 1HB ASP 19 2HB ASP 19 -0.908 -14.198 0.371 153 2HB ASP 19 1HB ASP 19 -1.380 -15.637 -0.528 154 H GLY 20 H GLY 20 -2.743 -13.572 0.771 155 1HA GLY 20 2HA GLY 20 -5.231 -12.554 0.420 156 2HA GLY 20 1HA GLY 20 -5.462 -14.252 0.045 157 H GLY 21 H GLY 21 -6.976 -13.526 1.993 158 1HA GLY 21 2HA GLY 21 -5.705 -13.818 4.589 159 2HA GLY 21 1HA GLY 21 -7.427 -13.662 4.278 160 H GLU 22 H GLU 22 -8.684 -15.466 4.310 161 HA GLU 22 HA GLU 22 -7.532 -18.035 4.900 162 1HB GLU 22 2HB GLU 22 -10.376 -17.195 4.271 163 2HB GLU 22 1HB GLU 22 -9.920 -18.837 4.699 164 1HG GLU 22 2HG GLU 22 -10.836 -17.700 6.620 165 2HG GLU 22 1HG GLU 22 -9.129 -18.044 6.888 166 H GLY 23 H GLY 23 -8.158 -20.008 3.572 167 1HA GLY 23 2HA GLY 23 -6.954 -20.095 1.135 168 2HA GLY 23 1HA GLY 23 -8.238 -21.197 1.595 169 H ALA 24 H ALA 24 -10.473 -19.660 1.559 170 HA ALA 24 HA ALA 24 -11.126 -19.463 -1.173 171 1HB ALA 24 1HB ALA 24 -13.244 -18.505 -0.418 172 2HB ALA 24 2HB ALA 24 -12.564 -18.247 1.190 173 3HB ALA 24 3HB ALA 24 -12.786 -19.887 0.576 174 H LEU 25 H LEU 25 -9.961 -17.053 1.105 175 HA LEU 25 HA LEU 25 -10.397 -14.852 -0.770 176 1HB LEU 25 2HB LEU 25 -9.139 -14.871 1.982 177 2HB LEU 25 1HB LEU 25 -9.491 -13.435 1.038 178 HG LEU 25 HG LEU 25 -11.533 -15.368 2.158 179 1HD1 LEU 25 1HD1 LEU 25 -10.483 -13.964 3.863 180 2HD1 LEU 25 2HD1 LEU 25 -12.170 -13.524 3.612 181 3HD1 LEU 25 3HD1 LEU 25 -10.886 -12.521 2.934 182 1HD2 LEU 25 1HD2 LEU 25 -12.279 -14.455 0.032 183 2HD2 LEU 25 2HD2 LEU 25 -11.925 -12.818 0.590 184 3HD2 LEU 25 3HD2 LEU 25 -13.201 -13.758 1.364 185 H GLY 26 H GLY 26 -8.141 -17.210 -0.503 186 1HA GLY 26 2HA GLY 26 -5.720 -15.683 -0.829 187 2HA GLY 26 1HA GLY 26 -5.893 -17.418 -1.011 188 H HIS 27 H HIS 27 -4.274 -16.028 -2.709 189 HA HIS 27 HA HIS 27 -5.667 -16.313 -5.282 190 1HB HIS 27 2HB HIS 27 -3.922 -13.950 -4.515 191 2HB HIS 27 1HB HIS 27 -4.533 -14.263 -6.138 192 HD1 HIS 27 HD1 HIS 27 -5.622 -13.107 -2.746 193 HD2 HIS 27 HD2 HIS 27 -7.243 -13.655 -6.530 194 HE1 HIS 27 HE1 HIS 27 -7.849 -11.955 -2.692 195 HE2 HIS 27 HE2 HIS 27 -8.912 -12.550 -4.896 196 HA PRO 28 HA PRO 28 -2.097 -18.609 -6.428 197 1HB PRO 28 2HB PRO 28 -1.858 -18.162 -9.091 198 2HB PRO 28 1HB PRO 28 -3.205 -19.074 -8.397 199 1HG PRO 28 2HG PRO 28 -3.107 -16.194 -9.239 200 2HG PRO 28 1HG PRO 28 -4.358 -17.410 -9.565 201 1HD PRO 28 2HD PRO 28 -4.605 -15.570 -7.591 202 2HD PRO 28 1HD PRO 28 -5.290 -17.202 -7.458 203 H ARG 29 H ARG 29 -1.484 -15.739 -5.545 204 HA ARG 29 HA ARG 29 0.394 -14.677 -5.055 205 1HB ARG 29 2HB ARG 29 1.676 -16.647 -5.004 206 2HB ARG 29 1HB ARG 29 1.579 -16.866 -6.739 207 1HG ARG 29 2HG ARG 29 3.016 -14.493 -5.634 208 2HG ARG 29 1HG ARG 29 3.786 -16.077 -5.637 209 1HD ARG 29 2HD ARG 29 2.959 -16.123 -8.124 210 2HD ARG 29 1HD ARG 29 2.939 -14.377 -7.925 211 HE ARG 29 HE ARG 29 5.414 -15.464 -7.059 212 1HH1 ARG 29 1HH1 ARG 29 3.657 -14.733 -9.932 213 2HH1 ARG 29 2HH1 ARG 29 5.085 -14.511 -10.877 214 1HH2 ARG 29 1HH2 ARG 29 7.234 -15.178 -8.287 215 2HH2 ARG 29 2HH2 ARG 29 7.082 -14.734 -9.947 216 H VAL 30 H VAL 30 -0.175 -12.839 -5.783 217 HA VAL 30 HA VAL 30 0.549 -12.039 -8.543 218 HB VAL 30 HB VAL 30 -1.626 -10.839 -6.799 219 1HG1 VAL 30 1HG1 VAL 30 -2.256 -9.571 -8.811 220 2HG1 VAL 30 2HG1 VAL 30 -0.865 -10.242 -9.667 221 3HG1 VAL 30 3HG1 VAL 30 -0.619 -9.181 -8.278 222 1HG2 VAL 30 1HG2 VAL 30 -3.203 -11.819 -8.424 223 2HG2 VAL 30 2HG2 VAL 30 -2.270 -13.052 -7.576 224 3HG2 VAL 30 3HG2 VAL 30 -1.856 -12.620 -9.235 225 H TRP 31 H TRP 31 2.011 -10.411 -8.747 226 HA TRP 31 HA TRP 31 2.903 -9.063 -6.286 227 1HB TRP 31 2HB TRP 31 4.321 -9.652 -8.885 228 2HB TRP 31 1HB TRP 31 4.982 -8.554 -7.674 229 HD1 TRP 31 HD TRP 31 4.087 -12.276 -8.135 230 HE1 TRP 31 HE1 TRP 31 5.435 -13.645 -6.422 231 HE3 TRP 31 HE3 TRP 31 6.215 -8.434 -5.525 232 HZ2 TRP 31 HZ2 TRP 31 7.176 -13.162 -4.260 233 HZ3 TRP 31 HZ3 TRP 31 7.713 -8.971 -3.645 234 HH2 TRP 31 HH TRP 31 8.182 -11.288 -3.026 235 H LEU 32 H LEU 32 2.469 -7.003 -5.990 236 HA LEU 32 HA LEU 32 1.702 -5.305 -8.269 237 1HB LEU 32 2HB LEU 32 1.208 -5.030 -5.298 238 2HB LEU 32 1HB LEU 32 0.882 -3.740 -6.439 239 HG LEU 32 HG LEU 32 -0.715 -5.282 -7.619 240 1HD1 LEU 32 1HD1 LEU 32 -1.548 -7.238 -6.395 241 2HD1 LEU 32 2HD1 LEU 32 -0.281 -7.018 -5.189 242 3HD1 LEU 32 3HD1 LEU 32 0.146 -7.418 -6.851 243 1HD2 LEU 32 1HD2 LEU 32 -1.293 -4.665 -4.721 244 2HD2 LEU 32 2HD2 LEU 32 -2.498 -5.002 -5.964 245 3HD2 LEU 32 3HD2 LEU 32 -1.491 -3.560 -6.085 246 H GLN 33 H GLN 33 2.595 -3.207 -8.504 247 HA GLN 33 HA GLN 33 5.219 -2.808 -7.175 248 1HB GLN 33 2HB GLN 33 5.413 -3.506 -9.550 249 2HB GLN 33 1HB GLN 33 4.442 -2.124 -10.031 250 1HG GLN 33 2HG GLN 33 6.738 -1.627 -10.457 251 2HG GLN 33 1HG GLN 33 6.204 -0.629 -9.105 252 1HE2 GLN 33 1HE2 GLN 33 7.060 -1.006 -7.066 253 2HE2 GLN 33 2HE2 GLN 33 8.437 -2.018 -6.812 254 H ILE 34 H ILE 34 4.956 -1.188 -5.777 255 HA ILE 34 HA ILE 34 3.025 0.834 -5.845 256 HB ILE 34 HB ILE 34 5.722 0.868 -4.461 257 1HG1 ILE 34 2HG1 ILE 34 3.003 0.018 -3.424 258 2HG1 ILE 34 1HG1 ILE 34 4.321 -1.070 -3.840 259 1HG2 ILE 34 1HG2 ILE 34 4.727 2.516 -2.936 260 2HG2 ILE 34 2HG2 ILE 34 3.260 2.532 -3.914 261 3HG2 ILE 34 3HG2 ILE 34 4.780 3.111 -4.595 262 1HD1 ILE 34 1HD1 ILE 34 4.341 0.983 -1.637 263 2HD1 ILE 34 2HD1 ILE 34 5.682 -0.087 -2.061 264 3HD1 ILE 34 3HD1 ILE 34 4.173 -0.763 -1.448 265 HA PRO 35 HA PRO 35 5.033 3.699 -8.716 266 1HB PRO 35 2HB PRO 35 3.081 5.600 -8.684 267 2HB PRO 35 1HB PRO 35 2.978 4.124 -9.642 268 1HG PRO 35 2HG PRO 35 1.600 4.834 -7.118 269 2HG PRO 35 1HG PRO 35 1.071 3.771 -8.429 270 1HD PRO 35 2HD PRO 35 2.146 2.964 -5.958 271 2HD PRO 35 1HD PRO 35 1.924 1.942 -7.388 272 H GLU 36 H GLU 36 6.646 4.962 -8.076 273 HA GLU 36 HA GLU 36 7.081 5.629 -5.406 274 1HB GLU 36 2HB GLU 36 8.416 6.748 -7.882 275 2HB GLU 36 1HB GLU 36 9.009 6.979 -6.246 276 1HG GLU 36 2HG GLU 36 10.292 5.247 -7.245 277 2HG GLU 36 1HG GLU 36 9.240 4.502 -6.045 278 H ASP 37 H ASP 37 5.822 7.650 -8.029 279 HA ASP 37 HA ASP 37 6.076 10.069 -6.472 280 1HB ASP 37 2HB ASP 37 6.376 9.926 -8.972 281 2HB ASP 37 1HB ASP 37 4.627 9.736 -9.101 282 H THR 38 H THR 38 3.833 7.631 -6.330 283 HA THR 38 HA THR 38 1.734 9.478 -5.355 284 HB THR 38 HB THR 38 0.159 7.678 -5.414 285 HG1 THR 38 HG1 THR 38 0.757 5.547 -5.702 286 1HG2 THR 38 1HG2 THR 38 0.619 8.668 -7.611 287 2HG2 THR 38 2HG2 THR 38 0.207 6.960 -7.763 288 3HG2 THR 38 3HG2 THR 38 1.890 7.477 -7.890 289 H GLY 39 H GLY 39 3.564 6.563 -4.495 290 1HA GLY 39 2HA GLY 39 4.681 6.320 -2.399 291 2HA GLY 39 1HA GLY 39 3.506 7.404 -1.671 292 H TRP 40 H TRP 40 1.824 5.290 -3.622 293 HA TRP 40 HA TRP 40 1.592 3.112 -1.732 294 1HB TRP 40 2HB TRP 40 -0.799 3.531 -1.208 295 2HB TRP 40 1HB TRP 40 0.258 4.789 -0.574 296 HD1 TRP 40 HD TRP 40 0.090 7.226 -1.707 297 HE1 TRP 40 HE1 TRP 40 -1.757 8.332 -3.115 298 HE3 TRP 40 HE3 TRP 40 -2.608 3.051 -2.968 299 HZ2 TRP 40 HZ2 TRP 40 -4.050 7.550 -4.559 300 HZ3 TRP 40 HZ3 TRP 40 -4.615 3.326 -4.363 301 HH2 TRP 40 HH TRP 40 -5.319 5.532 -5.141 302 H VAL 41 H VAL 41 0.199 1.402 -2.445 303 HA VAL 41 HA VAL 41 -0.969 1.690 -5.138 304 HB VAL 41 HB VAL 41 1.213 0.507 -5.345 305 1HG1 VAL 41 1HG1 VAL 41 1.477 -1.753 -4.461 306 2HG1 VAL 41 2HG1 VAL 41 -0.082 -1.631 -3.647 307 3HG1 VAL 41 3HG1 VAL 41 1.254 -0.588 -3.156 308 1HG2 VAL 41 1HG2 VAL 41 0.383 -1.370 -6.687 309 2HG2 VAL 41 2HG2 VAL 41 -0.585 0.079 -6.951 310 3HG2 VAL 41 3HG2 VAL 41 -1.202 -1.219 -5.928 311 H GLU 42 H GLU 42 -2.933 0.646 -5.423 312 HA GLU 42 HA GLU 42 -4.056 -0.631 -3.013 313 1HB GLU 42 2HB GLU 42 -5.158 1.454 -3.828 314 2HB GLU 42 1HB GLU 42 -5.548 0.627 -5.329 315 1HG GLU 42 2HG GLU 42 -6.997 -0.905 -4.196 316 2HG GLU 42 1HG GLU 42 -6.474 -0.312 -2.619 317 H CYS 43 H CYS 43 -4.756 -2.683 -3.061 318 HA CYS 43 HA CYS 43 -4.167 -4.278 -5.421 319 1HB CYS 43 2HB CYS 43 -3.423 -5.089 -3.244 320 2HB CYS 43 1HB CYS 43 -5.082 -5.089 -2.652 321 HG CYS 43 HG CYS 43 -3.446 -7.476 -4.142 322 HA PRO 44 HA PRO 44 -8.514 -4.225 -6.620 323 1HB PRO 44 2HB PRO 44 -8.280 -5.664 -8.890 324 2HB PRO 44 1HB PRO 44 -7.701 -3.996 -8.777 325 1HG PRO 44 2HG PRO 44 -6.145 -6.556 -8.551 326 2HG PRO 44 1HG PRO 44 -5.749 -5.089 -9.466 327 1HD PRO 44 2HD PRO 44 -4.674 -5.635 -7.028 328 2HD PRO 44 1HD PRO 44 -4.967 -3.979 -7.598 329 H TYR 45 H TYR 45 -6.628 -6.937 -5.730 330 HA TYR 45 HA TYR 45 -8.882 -8.810 -5.943 331 1HB TYR 45 2HB TYR 45 -5.991 -9.338 -5.214 332 2HB TYR 45 1HB TYR 45 -7.232 -10.561 -5.473 333 HD1 TYR 45 HD1 TYR 45 -8.412 -10.474 -7.833 334 HD2 TYR 45 HD2 TYR 45 -4.595 -8.773 -6.994 335 HE1 TYR 45 HE1 TYR 45 -7.856 -10.544 -10.228 336 HE2 TYR 45 HE2 TYR 45 -4.035 -8.841 -9.389 337 HH TYR 45 HH TYR 45 -6.297 -9.303 -11.801 338 H CYS 46 H CYS 46 -6.720 -7.378 -3.514 339 HA CYS 46 HA CYS 46 -8.418 -8.573 -1.405 340 1HB CYS 46 2HB CYS 46 -6.094 -9.420 -1.398 341 2HB CYS 46 1HB CYS 46 -5.502 -7.779 -1.188 342 HG CYS 46 HG CYS 46 -7.411 -7.852 1.252 343 H ASP 47 H ASP 47 -7.935 -5.727 -2.924 344 HA ASP 47 HA ASP 47 -8.448 -3.562 -2.498 345 1HB ASP 47 2HB ASP 47 -10.121 -4.915 -0.377 346 2HB ASP 47 1HB ASP 47 -10.294 -3.221 -0.836 347 H CYS 48 H CYS 48 -6.105 -4.685 -1.013 348 HA CYS 48 HA CYS 48 -6.008 -2.954 1.350 349 1HB CYS 48 2HB CYS 48 -4.024 -4.992 0.304 350 2HB CYS 48 1HB CYS 48 -3.815 -4.052 1.779 351 HG CYS 48 HG CYS 48 -6.665 -5.843 1.546 352 H LYS 49 H LYS 49 -4.528 -1.265 1.600 353 HA LYS 49 HA LYS 49 -3.342 -0.262 -0.913 354 1HB LYS 49 2HB LYS 49 -5.206 1.077 -0.016 355 2HB LYS 49 1HB LYS 49 -4.336 1.277 1.496 356 1HG LYS 49 2HG LYS 49 -2.650 2.607 0.424 357 2HG LYS 49 1HG LYS 49 -3.330 2.269 -1.170 358 1HD LYS 49 2HD LYS 49 -4.759 3.742 1.054 359 2HD LYS 49 1HD LYS 49 -3.961 4.510 -0.321 360 1HE LYS 49 2HE LYS 49 -5.504 3.541 -1.865 361 2HE LYS 49 1HE LYS 49 -6.172 2.475 -0.629 362 1HZ LYS 49 1HZ LYS 49 -6.384 5.436 -0.574 363 2HZ LYS 49 2HZ LYS 49 -7.134 4.344 0.478 364 3HZ LYS 49 3HZ LYS 49 -7.590 4.403 -1.146 365 H TYR 50 H TYR 50 -1.211 -0.662 -0.916 366 HA TYR 50 HA TYR 50 0.280 -0.794 1.594 367 1HB TYR 50 2HB TYR 50 1.222 -1.423 -1.217 368 2HB TYR 50 1HB TYR 50 2.039 -1.838 0.288 369 HD1 TYR 50 HD1 TYR 50 1.200 -3.664 1.703 370 HD2 TYR 50 HD2 TYR 50 -0.705 -2.691 -1.981 371 HE1 TYR 50 HE1 TYR 50 -0.007 -5.807 1.764 372 HE2 TYR 50 HE2 TYR 50 -1.916 -4.826 -1.926 373 HH TYR 50 HH TYR 50 -1.956 -6.862 0.856 374 H VAL 51 H VAL 51 1.080 1.082 2.335 375 HA VAL 51 HA VAL 51 2.038 3.129 0.469 376 HB VAL 51 HB VAL 51 1.745 3.242 3.483 377 1HG1 VAL 51 1HG1 VAL 51 3.484 4.771 2.715 378 2HG1 VAL 51 2HG1 VAL 51 2.056 5.676 3.216 379 3HG1 VAL 51 3HG1 VAL 51 2.392 5.436 1.501 380 1HG2 VAL 51 1HG2 VAL 51 -0.195 4.691 3.006 381 2HG2 VAL 51 2HG2 VAL 51 -0.409 3.060 2.367 382 3HG2 VAL 51 3HG2 VAL 51 0.016 4.385 1.281 383 H LEU 52 H LEU 52 4.142 3.631 0.167 384 HA LEU 52 HA LEU 52 6.118 1.770 1.162 385 1HB LEU 52 2HB LEU 52 6.036 2.503 -1.203 386 2HB LEU 52 1HB LEU 52 6.437 4.132 -0.696 387 HG LEU 52 HG LEU 52 8.621 3.302 0.160 388 1HD1 LEU 52 1HD1 LEU 52 8.017 1.003 0.642 389 2HD1 LEU 52 2HD1 LEU 52 9.373 1.049 -0.484 390 3HD1 LEU 52 3HD1 LEU 52 7.750 0.686 -1.073 391 1HD2 LEU 52 1HD2 LEU 52 8.466 4.256 -2.082 392 2HD2 LEU 52 2HD2 LEU 52 8.069 2.671 -2.745 393 3HD2 LEU 52 3HD2 LEU 52 9.659 2.957 -2.034 394 H LYS 53 H LYS 53 7.149 2.070 3.035 395 HA LYS 53 HA LYS 53 7.238 4.526 4.454 396 1HB LYS 53 2HB LYS 53 7.408 2.108 5.355 397 2HB LYS 53 1HB LYS 53 9.109 2.206 4.941 398 1HG LYS 53 2HG LYS 53 7.903 4.320 6.687 399 2HG LYS 53 1HG LYS 53 8.263 2.737 7.367 400 1HD LYS 53 2HD LYS 53 10.292 3.618 7.788 401 2HD LYS 53 1HD LYS 53 10.606 3.293 6.085 402 1HE LYS 53 2HE LYS 53 11.283 5.554 6.683 403 2HE LYS 53 1HE LYS 53 9.952 5.590 5.530 404 1HZ LYS 53 1HZ LYS 53 9.669 7.205 7.322 405 2HZ LYS 53 2HZ LYS 53 9.673 5.962 8.466 406 3HZ LYS 53 3HZ LYS 53 8.425 6.060 7.329 407 H GLY 54 H GLY 54 8.420 6.234 3.898 408 1HA GLY 54 2HA GLY 54 10.665 7.187 3.687 409 2HA GLY 54 1HA GLY 54 11.091 5.806 2.686 410 H SER 55 H SER 55 8.074 6.464 1.716 411 HA SER 55 HA SER 55 8.948 7.940 -0.617 412 1HB SER 55 2HB SER 55 7.355 6.110 -0.899 413 2HB SER 55 1HB SER 55 6.200 6.919 0.160 414 HG SER 55 HG SER 55 6.602 7.262 -2.481 415 H LYS 56 H LYS 56 7.119 9.604 -1.395 416 HA LYS 56 HA LYS 56 7.613 11.980 -0.046 417 1HB LYS 56 2HB LYS 56 5.833 12.933 -1.502 418 2HB LYS 56 1HB LYS 56 6.990 11.939 -2.374 419 1HG LYS 56 2HG LYS 56 5.320 10.038 -2.138 420 2HG LYS 56 1HG LYS 56 4.158 11.259 -1.617 421 1HD LYS 56 2HD LYS 56 5.627 11.210 -4.259 422 2HD LYS 56 1HD LYS 56 3.939 10.771 -4.007 423 1HE LYS 56 2HE LYS 56 3.492 13.082 -3.235 424 2HE LYS 56 1HE LYS 56 5.168 13.495 -3.595 425 1HZ LYS 56 1HZ LYS 56 3.744 14.141 -5.406 426 2HZ LYS 56 2HZ LYS 56 3.135 12.567 -5.551 427 3HZ LYS 56 3HZ LYS 56 4.754 12.887 -5.916 428 H ALA 57 H ALA 57 4.715 9.920 0.148 429 HA ALA 57 HA ALA 57 3.181 11.657 1.776 430 1HB ALA 57 1HB ALA 57 2.197 9.853 0.443 431 2HB ALA 57 2HB ALA 57 1.732 9.730 2.140 432 3HB ALA 57 3HB ALA 57 2.971 8.658 1.484 433 H ASP 58 H ASP 58 5.751 9.506 2.509 434 HA ASP 58 HA ASP 58 5.102 9.090 5.284 435 1HB ASP 58 2HB ASP 58 6.278 7.364 4.064 436 2HB ASP 58 1HB ASP 58 7.559 8.485 3.623 437 H ALA 59 H ALA 59 6.671 11.575 3.518 438 HA ALA 59 HA ALA 59 8.540 12.359 5.576 439 1HB ALA 59 1HB ALA 59 9.126 14.179 4.051 440 2HB ALA 59 2HB ALA 59 7.780 13.732 3.003 441 3HB ALA 59 3HB ALA 59 9.126 12.618 3.231 442 H LEU 60 H LEU 60 6.355 12.419 6.960 443 HA LEU 60 HA LEU 60 4.863 14.839 6.915 444 1HB LEU 60 2HB LEU 60 4.236 14.124 9.291 445 2HB LEU 60 1HB LEU 60 3.782 13.071 7.967 446 HG LEU 60 HG LEU 60 5.822 11.669 8.504 447 1HD1 LEU 60 1HD1 LEU 60 7.103 13.300 9.776 448 2HD1 LEU 60 2HD1 LEU 60 6.775 11.872 10.755 449 3HD1 LEU 60 3HD1 LEU 60 5.847 13.349 11.016 450 1HD2 LEU 60 1HD2 LEU 60 3.568 10.998 9.148 451 2HD2 LEU 60 2HD2 LEU 60 3.704 11.926 10.642 452 3HD2 LEU 60 3HD2 LEU 60 4.741 10.525 10.378 453 H GLU 61 H GLU 61 4.792 16.176 9.137 454 HA GLU 61 HA GLU 61 7.378 17.489 9.170 455 1HB GLU 61 2HB GLU 61 6.248 19.290 10.398 456 2HB GLU 61 1HB GLU 61 5.412 18.874 8.911 457 1HG GLU 61 2HG GLU 61 3.723 17.664 10.142 458 2HG GLU 61 1HG GLU 61 4.592 17.934 11.654 459 H HIS 62 H HIS 62 8.889 17.139 10.591 460 HA HIS 62 HA HIS 62 8.477 17.240 13.401 461 1HB HIS 62 2HB HIS 62 7.860 14.848 12.997 462 2HB HIS 62 1HB HIS 62 9.461 14.578 12.315 463 HD1 HIS 62 HD1 HIS 62 7.695 15.169 15.562 464 HD2 HIS 62 HD2 HIS 62 11.530 14.352 14.192 465 HE1 HIS 62 HE1 HIS 62 9.034 14.601 17.606 466 HE2 HIS 62 HE2 HIS 62 11.385 14.327 16.768 467 H HIS 63 H HIS 63 9.985 18.938 13.228 468 HA HIS 63 HA HIS 63 12.721 18.198 12.462 469 1HB HIS 63 2HB HIS 63 12.829 20.200 10.934 470 2HB HIS 63 1HB HIS 63 11.807 18.885 10.361 471 HD1 HIS 63 HD1 HIS 63 11.546 22.339 11.896 472 HD2 HIS 63 HD2 HIS 63 9.151 19.552 9.954 473 HE1 HIS 63 HE1 HIS 63 9.392 23.524 11.413 474 HE2 HIS 63 HE2 HIS 63 7.923 21.799 10.329 475 H HIS 64 H HIS 64 14.166 20.208 12.544 476 HA HIS 64 HA HIS 64 13.450 22.159 14.610 477 1HB HIS 64 2HB HIS 64 15.785 21.750 15.628 478 2HB HIS 64 1HB HIS 64 14.526 20.576 15.996 479 HD1 HIS 64 HD1 HIS 64 14.971 18.182 15.356 480 HD2 HIS 64 HD2 HIS 64 17.713 20.809 13.674 481 HE1 HIS 64 HE1 HIS 64 16.714 16.738 14.285 482 HE2 HIS 64 HE2 HIS 64 18.426 18.342 13.394 483 H HIS 65 H HIS 65 15.325 23.880 14.751 484 HA HIS 65 HA HIS 65 15.757 24.858 12.108 485 1HB HIS 65 2HB HIS 65 16.603 25.797 14.829 486 2HB HIS 65 1HB HIS 65 17.300 26.535 13.396 487 HD1 HIS 65 HD1 HIS 65 14.619 27.009 15.676 488 HD2 HIS 65 HD2 HIS 65 15.068 27.461 11.571 489 HE1 HIS 65 HE1 HIS 65 12.807 28.593 14.968 490 HE2 HIS 65 HE2 HIS 65 13.203 28.973 12.521 491 H HIS 66 H HIS 66 16.940 23.273 11.017 492 HA HIS 66 HA HIS 66 19.754 22.935 11.776 493 1HB HIS 66 2HB HIS 66 18.283 21.023 10.893 494 2HB HIS 66 1HB HIS 66 18.395 21.801 9.319 495 HD1 HIS 66 HD1 HIS 66 20.409 21.224 7.939 496 HD2 HIS 66 HD2 HIS 66 20.895 20.197 11.937 497 HE1 HIS 66 HE1 HIS 66 22.550 19.921 8.045 498 HE2 HIS 66 HE2 HIS 66 22.903 19.455 10.487 499 H HIS 67 H HIS 67 17.712 24.744 9.689 500 HA HIS 67 HA HIS 67 20.036 25.983 8.347 501 1HB HIS 67 2HB HIS 67 17.117 26.047 7.508 502 2HB HIS 67 1HB HIS 67 18.456 26.786 6.636 503 HD1 HIS 67 HD1 HIS 67 19.686 25.343 4.994 504 HD2 HIS 67 HD2 HIS 67 17.165 23.151 7.461 505 HE1 HIS 67 HE1 HIS 67 19.633 23.032 4.019 506 HE2 HIS 67 HE2 HIS 67 17.948 21.789 5.405 Start of MODEL 11 1 1H MET 1 1H MET 1 -11.070 -15.873 8.132 2 2H MET 1 2H MET 1 -12.469 -16.604 7.530 3 3H MET 1 3H MET 1 -12.132 -14.992 7.152 4 HA MET 1 HA MET 1 -10.552 -17.349 6.310 5 1HB MET 1 2HB MET 1 -12.339 -15.503 4.707 6 2HB MET 1 1HB MET 1 -11.343 -16.787 4.033 7 1HG MET 1 2HG MET 1 -13.660 -17.482 4.215 8 2HG MET 1 1HG MET 1 -12.633 -18.449 5.272 9 1HE MET 1 1HE MET 1 -15.806 -18.369 5.518 10 2HE MET 1 2HE MET 1 -16.018 -18.234 7.264 11 3HE MET 1 3HE MET 1 -14.789 -19.315 6.604 12 H THR 2 H THR 2 -10.983 -13.806 5.917 13 HA THR 2 HA THR 2 -8.060 -13.616 5.446 14 HB THR 2 HB THR 2 -10.059 -11.611 4.351 15 HG1 THR 2 HG1 THR 2 -10.538 -13.062 2.883 16 1HG2 THR 2 1HG2 THR 2 -8.207 -11.024 2.853 17 2HG2 THR 2 2HG2 THR 2 -7.196 -12.244 3.621 18 3HG2 THR 2 3HG2 THR 2 -7.743 -10.845 4.544 19 H ILE 3 H ILE 3 -6.935 -12.229 6.753 20 HA ILE 3 HA ILE 3 -8.136 -10.954 8.980 21 HB ILE 3 HB ILE 3 -5.740 -11.628 8.887 22 1HG1 ILE 3 2HG1 ILE 3 -4.836 -9.628 10.060 23 2HG1 ILE 3 1HG1 ILE 3 -6.213 -8.689 9.498 24 1HG2 ILE 3 1HG2 ILE 3 -5.403 -9.213 7.100 25 2HG2 ILE 3 2HG2 ILE 3 -5.250 -10.897 6.602 26 3HG2 ILE 3 3HG2 ILE 3 -4.104 -10.209 7.751 27 1HD1 ILE 3 1HD1 ILE 3 -6.508 -9.372 11.801 28 2HD1 ILE 3 2HD1 ILE 3 -6.320 -11.065 11.347 29 3HD1 ILE 3 3HD1 ILE 3 -7.713 -10.148 10.773 30 H GLN 4 H GLN 4 -7.742 -10.012 5.728 31 HA GLN 4 HA GLN 4 -8.555 -8.317 4.494 32 1HB GLN 4 2HB GLN 4 -9.794 -7.363 7.081 33 2HB GLN 4 1HB GLN 4 -10.123 -6.672 5.498 34 1HG GLN 4 2HG GLN 4 -11.057 -8.801 4.751 35 2HG GLN 4 1HG GLN 4 -10.700 -9.515 6.324 36 1HE2 GLN 4 1HE2 GLN 4 -12.718 -7.277 4.592 37 2HE2 GLN 4 2HE2 GLN 4 -13.928 -7.114 5.818 38 H ALA 5 H ALA 5 -8.153 -6.379 7.442 39 HA ALA 5 HA ALA 5 -7.070 -4.397 7.775 40 1HB ALA 5 1HB ALA 5 -4.661 -4.432 7.371 41 2HB ALA 5 2HB ALA 5 -4.848 -5.840 6.323 42 3HB ALA 5 3HB ALA 5 -5.211 -5.965 8.044 43 HA PRO 6 HA PRO 6 -7.673 -3.054 3.293 44 1HB PRO 6 2HB PRO 6 -10.148 -2.059 3.361 45 2HB PRO 6 1HB PRO 6 -9.875 -3.806 3.296 46 1HG PRO 6 2HG PRO 6 -10.567 -2.084 5.653 47 2HG PRO 6 1HG PRO 6 -11.206 -3.675 5.206 48 1HD PRO 6 2HD PRO 6 -9.207 -3.252 7.073 49 2HD PRO 6 1HD PRO 6 -9.469 -4.777 6.206 50 H GLU 7 H GLU 7 -6.343 -1.646 5.458 51 HA GLU 7 HA GLU 7 -7.140 1.140 4.883 52 1HB GLU 7 2HB GLU 7 -7.275 -0.110 7.359 53 2HB GLU 7 1HB GLU 7 -5.731 0.720 7.440 54 1HG GLU 7 2HG GLU 7 -8.237 2.157 6.616 55 2HG GLU 7 1HG GLU 7 -7.838 1.911 8.312 56 H THR 8 H THR 8 -4.891 2.273 6.264 57 HA THR 8 HA THR 8 -2.928 2.158 4.212 58 HB THR 8 HB THR 8 -2.766 3.455 6.947 59 HG1 THR 8 HG1 THR 8 -4.481 4.278 5.676 60 1HG2 THR 8 1HG2 THR 8 -1.049 4.897 5.913 61 2HG2 THR 8 2HG2 THR 8 -1.119 3.914 4.450 62 3HG2 THR 8 3HG2 THR 8 -0.552 3.206 5.961 63 H LYS 9 H LYS 9 -1.275 0.778 4.007 64 HA LYS 9 HA LYS 9 -0.256 -0.595 6.413 65 1HB LYS 9 2HB LYS 9 -1.570 -1.989 4.665 66 2HB LYS 9 1HB LYS 9 -0.145 -1.799 3.652 67 1HG LYS 9 2HG LYS 9 0.021 -3.897 4.776 68 2HG LYS 9 1HG LYS 9 1.213 -2.812 5.491 69 1HD LYS 9 2HD LYS 9 -0.238 -2.399 7.388 70 2HD LYS 9 1HD LYS 9 -1.528 -3.352 6.654 71 1HE LYS 9 2HE LYS 9 -0.401 -4.639 8.378 72 2HE LYS 9 1HE LYS 9 -0.108 -5.356 6.796 73 1HZ LYS 9 1HZ LYS 9 2.065 -4.335 6.758 74 2HZ LYS 9 2HZ LYS 9 1.900 -5.260 8.159 75 3HZ LYS 9 3HZ LYS 9 1.777 -3.580 8.241 76 H ILE 10 H ILE 10 1.575 0.473 6.859 77 HA ILE 10 HA ILE 10 3.241 1.601 4.765 78 HB ILE 10 HB ILE 10 3.639 1.605 7.772 79 1HG1 ILE 10 2HG1 ILE 10 2.499 3.734 5.927 80 2HG1 ILE 10 1HG1 ILE 10 1.578 2.768 7.078 81 1HG2 ILE 10 1HG2 ILE 10 4.999 3.234 5.620 82 2HG2 ILE 10 2HG2 ILE 10 5.737 1.946 6.570 83 3HG2 ILE 10 3HG2 ILE 10 5.223 3.438 7.357 84 1HD1 ILE 10 1HD1 ILE 10 3.731 4.763 7.765 85 2HD1 ILE 10 2HD1 ILE 10 2.812 3.795 8.921 86 3HD1 ILE 10 3HD1 ILE 10 1.990 4.999 7.930 87 H VAL 11 H VAL 11 4.398 0.092 3.678 88 HA VAL 11 HA VAL 11 5.851 -1.966 5.224 89 HB VAL 11 HB VAL 11 5.899 -3.303 3.138 90 1HG1 VAL 11 1HG1 VAL 11 4.140 -3.707 4.773 91 2HG1 VAL 11 2HG1 VAL 11 3.518 -3.933 3.140 92 3HG1 VAL 11 3HG1 VAL 11 3.136 -2.461 4.035 93 1HG2 VAL 11 1HG2 VAL 11 5.747 -1.462 1.519 94 2HG2 VAL 11 2HG2 VAL 11 4.088 -1.144 2.026 95 3HG2 VAL 11 3HG2 VAL 11 4.490 -2.669 1.235 96 H ASP 12 H ASP 12 7.986 -2.569 4.522 97 HA ASP 12 HA ASP 12 9.546 -0.272 3.645 98 1HB ASP 12 2HB ASP 12 10.346 -2.990 4.715 99 2HB ASP 12 1HB ASP 12 11.495 -1.734 4.272 100 H LYS 13 H LYS 13 7.879 -2.133 1.806 101 HA LYS 13 HA LYS 13 10.004 -2.673 -0.148 102 1HB LYS 13 2HB LYS 13 8.836 -4.793 -0.765 103 2HB LYS 13 1HB LYS 13 9.539 -4.801 0.849 104 1HG LYS 13 2HG LYS 13 7.311 -4.312 1.795 105 2HG LYS 13 1HG LYS 13 6.626 -4.402 0.167 106 1HD LYS 13 2HD LYS 13 7.324 -6.726 -0.024 107 2HD LYS 13 1HD LYS 13 8.103 -6.644 1.556 108 1HE LYS 13 2HE LYS 13 5.931 -6.251 2.613 109 2HE LYS 13 1HE LYS 13 5.146 -6.304 1.034 110 1HZ LYS 13 1HZ LYS 13 5.755 -8.582 0.793 111 2HZ LYS 13 2HZ LYS 13 5.013 -8.407 2.303 112 3HZ LYS 13 3HZ LYS 13 6.692 -8.552 2.196 113 H SER 14 H SER 14 9.481 -2.408 -2.306 114 HA SER 14 HA SER 14 7.117 -0.785 -2.839 115 1HB SER 14 2HB SER 14 9.438 -1.547 -4.630 116 2HB SER 14 1HB SER 14 8.164 -0.404 -5.049 117 HG SER 14 HG SER 14 9.449 1.005 -4.172 118 H ARG 15 H ARG 15 8.188 -4.037 -3.427 119 HA ARG 15 HA ARG 15 5.937 -4.466 -5.283 120 1HB ARG 15 2HB ARG 15 8.478 -6.058 -4.878 121 2HB ARG 15 1HB ARG 15 7.158 -6.548 -5.938 122 1HG ARG 15 2HG ARG 15 7.464 -4.619 -7.331 123 2HG ARG 15 1HG ARG 15 8.643 -3.939 -6.208 124 1HD ARG 15 2HD ARG 15 10.179 -5.758 -6.679 125 2HD ARG 15 1HD ARG 15 8.987 -6.518 -7.735 126 HE ARG 15 HE ARG 15 9.204 -4.323 -9.053 127 1HH1 ARG 15 1HH1 ARG 15 11.801 -5.782 -7.315 128 2HH1 ARG 15 2HH1 ARG 15 13.003 -5.157 -8.383 129 1HH2 ARG 15 1HH2 ARG 15 10.739 -3.552 -10.413 130 2HH2 ARG 15 2HH2 ARG 15 12.407 -3.916 -10.133 131 H VAL 16 H VAL 16 4.180 -5.183 -4.308 132 HA VAL 16 HA VAL 16 4.415 -7.098 -2.061 133 HB VAL 16 HB VAL 16 2.139 -5.177 -2.636 134 1HG1 VAL 16 1HG1 VAL 16 1.321 -5.806 -0.411 135 2HG1 VAL 16 2HG1 VAL 16 2.630 -6.981 -0.263 136 3HG1 VAL 16 3HG1 VAL 16 1.386 -7.196 -1.495 137 1HG2 VAL 16 1HG2 VAL 16 2.920 -3.933 -0.669 138 2HG2 VAL 16 2HG2 VAL 16 4.149 -3.973 -1.934 139 3HG2 VAL 16 3HG2 VAL 16 4.300 -5.024 -0.525 140 H ALA 17 H ALA 17 2.993 -8.882 -1.997 141 HA ALA 17 HA ALA 17 2.131 -9.772 -4.637 142 1HB ALA 17 1HB ALA 17 3.557 -11.244 -3.296 143 2HB ALA 17 2HB ALA 17 2.003 -11.995 -3.658 144 3HB ALA 17 3HB ALA 17 2.306 -11.325 -2.054 145 H CYS 18 H CYS 18 0.133 -9.158 -5.203 146 HA CYS 18 HA CYS 18 -2.044 -8.999 -3.271 147 1HB CYS 18 2HB CYS 18 -1.919 -8.423 -6.238 148 2HB CYS 18 1HB CYS 18 -3.362 -8.210 -5.252 149 HG CYS 18 HG CYS 18 -0.419 -6.558 -4.689 150 H ASP 19 H ASP 19 -4.154 -9.744 -5.131 151 HA ASP 19 HA ASP 19 -5.491 -11.504 -5.570 152 1HB ASP 19 2HB ASP 19 -3.481 -12.133 -7.034 153 2HB ASP 19 1HB ASP 19 -3.043 -13.263 -5.755 154 H GLY 20 H GLY 20 -6.457 -11.513 -3.551 155 1HA GLY 20 2HA GLY 20 -5.737 -13.777 -1.829 156 2HA GLY 20 1HA GLY 20 -5.776 -12.186 -1.100 157 H GLY 21 H GLY 21 -7.428 -14.705 -0.695 158 1HA GLY 21 2HA GLY 21 -9.714 -13.692 0.287 159 2HA GLY 21 1HA GLY 21 -10.112 -13.799 -1.416 160 H GLU 22 H GLU 22 -8.432 -16.327 -1.604 161 HA GLU 22 HA GLU 22 -10.046 -18.259 -0.128 162 1HB GLU 22 2HB GLU 22 -11.431 -17.591 -2.102 163 2HB GLU 22 1HB GLU 22 -10.137 -18.133 -3.159 164 1HG GLU 22 2HG GLU 22 -10.402 -20.422 -2.198 165 2HG GLU 22 1HG GLU 22 -11.811 -19.828 -1.318 166 H GLY 23 H GLY 23 -9.360 -20.574 -0.710 167 1HA GLY 23 2HA GLY 23 -6.697 -21.104 -0.483 168 2HA GLY 23 1HA GLY 23 -7.815 -22.186 -1.295 169 H ALA 24 H ALA 24 -8.366 -21.218 -3.641 170 HA ALA 24 HA ALA 24 -6.012 -21.405 -5.192 171 1HB ALA 24 1HB ALA 24 -8.716 -20.360 -6.038 172 2HB ALA 24 2HB ALA 24 -8.240 -22.059 -6.011 173 3HB ALA 24 3HB ALA 24 -7.435 -20.934 -7.105 174 H LEU 25 H LEU 25 -7.595 -18.702 -3.747 175 HA LEU 25 HA LEU 25 -6.017 -16.763 -5.306 176 1HB LEU 25 2HB LEU 25 -8.344 -16.329 -3.418 177 2HB LEU 25 1HB LEU 25 -7.534 -15.073 -4.334 178 HG LEU 25 HG LEU 25 -9.105 -17.366 -5.529 179 1HD1 LEU 25 1HD1 LEU 25 -10.743 -15.649 -6.141 180 2HD1 LEU 25 2HD1 LEU 25 -9.807 -14.442 -5.260 181 3HD1 LEU 25 3HD1 LEU 25 -10.560 -15.780 -4.392 182 1HD2 LEU 25 1HD2 LEU 25 -7.289 -16.637 -6.986 183 2HD2 LEU 25 2HD2 LEU 25 -7.828 -14.963 -6.841 184 3HD2 LEU 25 3HD2 LEU 25 -8.853 -16.154 -7.642 185 H GLY 26 H GLY 26 -4.950 -18.497 -3.091 186 1HA GLY 26 2HA GLY 26 -4.615 -16.731 -0.816 187 2HA GLY 26 1HA GLY 26 -3.933 -18.332 -1.004 188 H HIS 27 H HIS 27 -3.614 -15.308 -2.854 189 HA HIS 27 HA HIS 27 -1.807 -14.225 -3.709 190 1HB HIS 27 2HB HIS 27 -0.656 -14.878 -0.983 191 2HB HIS 27 1HB HIS 27 -0.064 -13.625 -2.071 192 HD1 HIS 27 HD1 HIS 27 -1.536 -11.488 -2.327 193 HD2 HIS 27 HD2 HIS 27 -2.958 -14.229 0.451 194 HE1 HIS 27 HE1 HIS 27 -3.336 -10.280 -1.052 195 HE2 HIS 27 HE2 HIS 27 -4.048 -11.903 0.734 196 HA PRO 28 HA PRO 28 0.402 -18.267 -4.821 197 1HB PRO 28 2HB PRO 28 -0.310 -17.243 -7.525 198 2HB PRO 28 1HB PRO 28 -0.417 -18.885 -6.877 199 1HG PRO 28 2HG PRO 28 -2.616 -17.433 -7.222 200 2HG PRO 28 1HG PRO 28 -2.432 -18.468 -5.793 201 1HD PRO 28 2HD PRO 28 -2.092 -15.492 -6.034 202 2HD PRO 28 1HD PRO 28 -2.883 -16.435 -4.751 203 H ARG 29 H ARG 29 0.495 -15.438 -6.995 204 HA ARG 29 HA ARG 29 2.942 -14.429 -6.187 205 1HB ARG 29 2HB ARG 29 3.577 -16.755 -7.294 206 2HB ARG 29 1HB ARG 29 3.436 -15.829 -8.783 207 1HG ARG 29 2HG ARG 29 5.699 -15.766 -8.116 208 2HG ARG 29 1HG ARG 29 5.037 -14.174 -7.809 209 1HD ARG 29 2HD ARG 29 4.957 -14.525 -5.487 210 2HD ARG 29 1HD ARG 29 5.133 -16.270 -5.657 211 HE ARG 29 HE ARG 29 7.407 -14.823 -6.627 212 1HH1 ARG 29 1HH1 ARG 29 5.924 -16.086 -3.773 213 2HH1 ARG 29 2HH1 ARG 29 7.426 -16.244 -2.933 214 1HH2 ARG 29 1HH2 ARG 29 9.325 -15.032 -5.523 215 2HH2 ARG 29 2HH2 ARG 29 9.319 -15.683 -3.922 216 H VAL 30 H VAL 30 1.709 -12.654 -6.495 217 HA VAL 30 HA VAL 30 1.556 -11.607 -9.246 218 HB VAL 30 HB VAL 30 -0.651 -11.260 -7.191 219 1HG1 VAL 30 1HG1 VAL 30 -1.878 -10.136 -8.994 220 2HG1 VAL 30 2HG1 VAL 30 -0.478 -10.301 -10.055 221 3HG1 VAL 30 3HG1 VAL 30 -0.378 -9.291 -8.612 222 1HG2 VAL 30 1HG2 VAL 30 -2.044 -12.591 -8.713 223 2HG2 VAL 30 2HG2 VAL 30 -0.672 -13.519 -8.110 224 3HG2 VAL 30 3HG2 VAL 30 -0.643 -12.873 -9.749 225 H TRP 31 H TRP 31 3.062 -10.016 -9.180 226 HA TRP 31 HA TRP 31 3.470 -8.515 -6.693 227 1HB TRP 31 2HB TRP 31 5.140 -8.624 -9.217 228 2HB TRP 31 1HB TRP 31 5.575 -7.765 -7.744 229 HD1 TRP 31 HD TRP 31 5.487 -11.245 -9.263 230 HE1 TRP 31 HE1 TRP 31 6.723 -12.874 -7.704 231 HE3 TRP 31 HE3 TRP 31 6.112 -8.181 -5.215 232 HZ2 TRP 31 HZ2 TRP 31 7.812 -12.865 -5.100 233 HZ3 TRP 31 HZ3 TRP 31 7.260 -9.073 -3.231 234 HH2 TRP 31 HH TRP 31 8.091 -11.365 -3.173 235 H LEU 32 H LEU 32 2.612 -6.551 -6.422 236 HA LEU 32 HA LEU 32 2.145 -4.850 -8.785 237 1HB LEU 32 2HB LEU 32 0.930 -4.890 -6.045 238 2HB LEU 32 1HB LEU 32 0.920 -3.406 -6.974 239 HG LEU 32 HG LEU 32 -0.294 -4.588 -8.796 240 1HD1 LEU 32 1HD1 LEU 32 -0.423 -6.867 -6.826 241 2HD1 LEU 32 2HD1 LEU 32 0.411 -6.862 -8.379 242 3HD1 LEU 32 3HD1 LEU 32 -1.348 -6.752 -8.322 243 1HD2 LEU 32 1HD2 LEU 32 -2.461 -4.683 -7.637 244 2HD2 LEU 32 2HD2 LEU 32 -1.526 -3.257 -7.191 245 3HD2 LEU 32 3HD2 LEU 32 -1.626 -4.628 -6.084 246 H GLN 33 H GLN 33 3.278 -3.056 -9.117 247 HA GLN 33 HA GLN 33 5.552 -2.492 -7.362 248 1HB GLN 33 2HB GLN 33 6.038 -2.813 -9.703 249 2HB GLN 33 1HB GLN 33 4.824 -1.638 -10.173 250 1HG GLN 33 2HG GLN 33 6.992 -0.673 -10.456 251 2HG GLN 33 1HG GLN 33 6.181 0.140 -9.122 252 1HE2 GLN 33 1HE2 GLN 33 7.057 0.018 -7.095 253 2HE2 GLN 33 2HE2 GLN 33 8.584 -0.718 -6.768 254 H ILE 34 H ILE 34 5.248 -1.024 -5.798 255 HA ILE 34 HA ILE 34 3.389 1.110 -5.836 256 HB ILE 34 HB ILE 34 5.919 0.794 -4.198 257 1HG1 ILE 34 2HG1 ILE 34 3.021 0.228 -3.510 258 2HG1 ILE 34 1HG1 ILE 34 4.256 -0.988 -3.814 259 1HG2 ILE 34 1HG2 ILE 34 4.917 2.466 -2.676 260 2HG2 ILE 34 2HG2 ILE 34 3.627 2.729 -3.849 261 3HG2 ILE 34 3HG2 ILE 34 5.291 3.130 -4.266 262 1HD1 ILE 34 1HD1 ILE 34 5.484 -0.202 -1.835 263 2HD1 ILE 34 2HD1 ILE 34 3.856 -0.755 -1.449 264 3HD1 ILE 34 3HD1 ILE 34 4.202 0.970 -1.524 265 HA PRO 35 HA PRO 35 5.903 3.732 -8.527 266 1HB PRO 35 2HB PRO 35 4.024 5.545 -9.120 267 2HB PRO 35 1HB PRO 35 3.935 3.899 -9.761 268 1HG PRO 35 2HG PRO 35 2.476 5.108 -7.436 269 2HG PRO 35 1HG PRO 35 1.848 4.054 -8.715 270 1HD PRO 35 2HD PRO 35 2.581 3.176 -6.204 271 2HD PRO 35 1HD PRO 35 2.565 2.147 -7.650 272 H GLU 36 H GLU 36 7.301 5.313 -7.940 273 HA GLU 36 HA GLU 36 7.241 6.734 -5.525 274 1HB GLU 36 2HB GLU 36 9.279 6.433 -6.874 275 2HB GLU 36 1HB GLU 36 8.616 7.471 -8.127 276 1HG GLU 36 2HG GLU 36 8.593 9.342 -6.475 277 2HG GLU 36 1HG GLU 36 9.404 8.279 -5.328 278 H ASP 37 H ASP 37 5.645 7.289 -8.508 279 HA ASP 37 HA ASP 37 5.120 10.039 -8.430 280 1HB ASP 37 2HB ASP 37 3.298 7.902 -9.553 281 2HB ASP 37 1HB ASP 37 3.432 9.579 -10.080 282 H THR 38 H THR 38 3.472 7.328 -6.874 283 HA THR 38 HA THR 38 1.475 9.173 -5.702 284 HB THR 38 HB THR 38 0.041 7.274 -5.280 285 HG1 THR 38 HG1 THR 38 0.712 5.157 -5.689 286 1HG2 THR 38 1HG2 THR 38 -0.369 6.437 -7.552 287 2HG2 THR 38 2HG2 THR 38 1.205 7.043 -8.063 288 3HG2 THR 38 3HG2 THR 38 -0.050 8.174 -7.563 289 H GLY 39 H GLY 39 3.565 6.415 -4.894 290 1HA GLY 39 2HA GLY 39 4.897 6.316 -2.913 291 2HA GLY 39 1HA GLY 39 3.773 7.414 -2.130 292 H TRP 40 H TRP 40 1.914 5.240 -3.765 293 HA TRP 40 HA TRP 40 1.950 3.086 -1.823 294 1HB TRP 40 2HB TRP 40 -0.395 3.441 -1.095 295 2HB TRP 40 1HB TRP 40 0.664 4.757 -0.594 296 HD1 TRP 40 HD TRP 40 0.298 7.149 -1.769 297 HE1 TRP 40 HE1 TRP 40 -1.707 8.150 -3.033 298 HE3 TRP 40 HE3 TRP 40 -2.326 2.855 -2.673 299 HZ2 TRP 40 HZ2 TRP 40 -4.090 7.244 -4.252 300 HZ3 TRP 40 HZ3 TRP 40 -4.458 3.007 -3.893 301 HH2 TRP 40 HH TRP 40 -5.323 5.158 -4.666 302 H VAL 41 H VAL 41 0.246 1.422 -2.293 303 HA VAL 41 HA VAL 41 -0.989 1.612 -4.947 304 HB VAL 41 HB VAL 41 1.215 0.457 -5.256 305 1HG1 VAL 41 1HG1 VAL 41 1.509 -1.822 -4.435 306 2HG1 VAL 41 2HG1 VAL 41 -0.012 -1.712 -3.548 307 3HG1 VAL 41 3HG1 VAL 41 1.349 -0.684 -3.098 308 1HG2 VAL 41 1HG2 VAL 41 -1.243 -1.223 -5.781 309 2HG2 VAL 41 2HG2 VAL 41 0.318 -1.409 -6.582 310 3HG2 VAL 41 3HG2 VAL 41 -0.617 0.069 -6.810 311 H GLU 42 H GLU 42 -2.885 0.411 -5.158 312 HA GLU 42 HA GLU 42 -3.927 -0.745 -2.655 313 1HB GLU 42 2HB GLU 42 -6.151 -0.298 -3.545 314 2HB GLU 42 1HB GLU 42 -5.176 1.165 -3.612 315 1HG GLU 42 2HG GLU 42 -4.737 0.729 -6.003 316 2HG GLU 42 1HG GLU 42 -5.791 -0.678 -5.919 317 H CYS 43 H CYS 43 -4.705 -2.834 -2.578 318 HA CYS 43 HA CYS 43 -4.341 -4.480 -4.986 319 1HB CYS 43 2HB CYS 43 -4.495 -6.421 -3.494 320 2HB CYS 43 1HB CYS 43 -3.261 -5.297 -2.939 321 HG CYS 43 HG CYS 43 -4.123 -5.590 -0.531 322 HA PRO 44 HA PRO 44 -8.802 -4.131 -5.526 323 1HB PRO 44 2HB PRO 44 -8.987 -5.576 -7.812 324 2HB PRO 44 1HB PRO 44 -8.335 -3.933 -7.774 325 1HG PRO 44 2HG PRO 44 -6.858 -6.549 -7.782 326 2HG PRO 44 1HG PRO 44 -6.556 -5.093 -8.758 327 1HD PRO 44 2HD PRO 44 -5.116 -5.654 -6.542 328 2HD PRO 44 1HD PRO 44 -5.508 -3.987 -7.010 329 H TYR 45 H TYR 45 -7.320 -6.569 -4.125 330 HA TYR 45 HA TYR 45 -9.647 -8.383 -4.235 331 1HB TYR 45 2HB TYR 45 -6.714 -8.938 -3.899 332 2HB TYR 45 1HB TYR 45 -7.889 -10.050 -3.208 333 HD1 TYR 45 HD1 TYR 45 -9.418 -11.310 -4.678 334 HD2 TYR 45 HD2 TYR 45 -6.352 -8.832 -6.294 335 HE1 TYR 45 HE1 TYR 45 -9.650 -12.445 -6.845 336 HE2 TYR 45 HE2 TYR 45 -6.578 -9.966 -8.465 337 HH TYR 45 HH TYR 45 -7.415 -12.358 -9.211 338 H CYS 46 H CYS 46 -7.137 -7.097 -2.048 339 HA CYS 46 HA CYS 46 -8.852 -7.794 0.244 340 1HB CYS 46 2HB CYS 46 -6.478 -8.673 0.092 341 2HB CYS 46 1HB CYS 46 -5.934 -7.014 0.321 342 HG CYS 46 HG CYS 46 -6.779 -6.734 2.872 343 H ASP 47 H ASP 47 -8.091 -5.130 -1.622 344 HA ASP 47 HA ASP 47 -8.520 -2.905 -1.455 345 1HB ASP 47 2HB ASP 47 -10.018 -3.787 1.019 346 2HB ASP 47 1HB ASP 47 -10.058 -2.143 0.388 347 H CYS 48 H CYS 48 -6.173 -4.181 0.057 348 HA CYS 48 HA CYS 48 -5.659 -2.363 2.242 349 1HB CYS 48 2HB CYS 48 -3.709 -4.232 0.870 350 2HB CYS 48 1HB CYS 48 -3.540 -3.507 2.464 351 HG CYS 48 HG CYS 48 -5.399 -5.039 3.722 352 H LYS 49 H LYS 49 -4.490 -0.515 2.223 353 HA LYS 49 HA LYS 49 -3.471 0.467 -0.358 354 1HB LYS 49 2HB LYS 49 -5.100 1.884 0.817 355 2HB LYS 49 1HB LYS 49 -4.059 1.930 2.232 356 1HG LYS 49 2HG LYS 49 -2.351 3.127 0.921 357 2HG LYS 49 1HG LYS 49 -3.423 3.099 -0.480 358 1HD LYS 49 2HD LYS 49 -5.089 4.402 0.756 359 2HD LYS 49 1HD LYS 49 -4.040 4.416 2.175 360 1HE LYS 49 2HE LYS 49 -2.348 5.661 0.896 361 2HE LYS 49 1HE LYS 49 -3.408 5.646 -0.512 362 1HZ LYS 49 1HZ LYS 49 -3.569 7.736 0.662 363 2HZ LYS 49 2HZ LYS 49 -4.007 6.942 2.091 364 3HZ LYS 49 3HZ LYS 49 -5.040 6.908 0.754 365 H TYR 50 H TYR 50 -1.408 -0.364 -0.561 366 HA TYR 50 HA TYR 50 0.332 -0.596 1.747 367 1HB TYR 50 2HB TYR 50 0.893 -1.224 -1.163 368 2HB TYR 50 1HB TYR 50 1.883 -1.704 0.211 369 HD1 TYR 50 HD2 TYR 50 0.884 -3.309 1.915 370 HD2 TYR 50 HD1 TYR 50 -0.939 -2.547 -1.860 371 HE1 TYR 50 HE2 TYR 50 -0.432 -5.373 2.137 372 HE2 TYR 50 HE1 TYR 50 -2.259 -4.606 -1.642 373 HH TYR 50 HH TYR 50 -2.505 -6.336 1.281 374 H VAL 51 H VAL 51 1.186 1.274 2.447 375 HA VAL 51 HA VAL 51 2.193 3.266 0.560 376 HB VAL 51 HB VAL 51 2.029 3.298 3.587 377 1HG1 VAL 51 1HG1 VAL 51 3.914 4.658 2.851 378 2HG1 VAL 51 2HG1 VAL 51 2.603 5.689 3.423 379 3HG1 VAL 51 3HG1 VAL 51 2.882 5.496 1.694 380 1HG2 VAL 51 1HG2 VAL 51 0.248 4.956 3.234 381 2HG2 VAL 51 2HG2 VAL 51 -0.151 3.408 2.492 382 3HG2 VAL 51 3HG2 VAL 51 0.404 4.747 1.488 383 H LEU 52 H LEU 52 4.271 3.407 -0.027 384 HA LEU 52 HA LEU 52 6.240 1.601 0.985 385 1HB LEU 52 2HB LEU 52 6.234 2.293 -1.350 386 2HB LEU 52 1HB LEU 52 6.493 3.962 -0.881 387 HG LEU 52 HG LEU 52 8.723 3.377 -0.004 388 1HD1 LEU 52 1HD1 LEU 52 8.304 1.062 0.626 389 2HD1 LEU 52 2HD1 LEU 52 9.690 1.172 -0.460 390 3HD1 LEU 52 3HD1 LEU 52 8.133 0.615 -1.071 391 1HD2 LEU 52 1HD2 LEU 52 8.254 2.503 -2.860 392 2HD2 LEU 52 2HD2 LEU 52 9.812 2.959 -2.165 393 3HD2 LEU 52 3HD2 LEU 52 8.525 4.155 -2.304 394 H LYS 53 H LYS 53 7.206 1.853 2.877 395 HA LYS 53 HA LYS 53 7.239 4.225 4.384 396 1HB LYS 53 2HB LYS 53 7.392 1.886 5.276 397 2HB LYS 53 1HB LYS 53 9.061 1.832 4.717 398 1HG LYS 53 2HG LYS 53 9.694 3.573 6.239 399 2HG LYS 53 1HG LYS 53 8.011 3.858 6.689 400 1HD LYS 53 2HD LYS 53 7.904 1.560 7.609 401 2HD LYS 53 1HD LYS 53 9.613 1.348 7.224 402 1HE LYS 53 2HE LYS 53 8.457 3.401 9.120 403 2HE LYS 53 1HE LYS 53 9.293 1.917 9.581 404 1HZ LYS 53 1HZ LYS 53 11.250 2.801 8.347 405 2HZ LYS 53 2HZ LYS 53 10.839 3.672 9.733 406 3HZ LYS 53 3HZ LYS 53 10.433 4.276 8.201 407 H GLY 54 H GLY 54 8.474 5.985 4.183 408 1HA GLY 54 2HA GLY 54 10.558 7.126 3.933 409 2HA GLY 54 1HA GLY 54 11.165 5.772 2.997 410 H SER 55 H SER 55 8.154 6.216 1.823 411 HA SER 55 HA SER 55 9.120 7.778 -0.454 412 1HB SER 55 2HB SER 55 7.912 5.669 -0.890 413 2HB SER 55 1HB SER 55 6.488 6.319 -0.078 414 HG SER 55 HG SER 55 7.229 6.616 -2.623 415 H LYS 56 H LYS 56 7.019 9.059 -1.471 416 HA LYS 56 HA LYS 56 6.882 11.383 0.190 417 1HB LYS 56 2HB LYS 56 5.392 10.841 -2.387 418 2HB LYS 56 1HB LYS 56 5.717 12.415 -1.665 419 1HG LYS 56 2HG LYS 56 8.163 11.932 -1.925 420 2HG LYS 56 1HG LYS 56 7.715 10.492 -2.842 421 1HD LYS 56 2HD LYS 56 6.524 11.929 -4.462 422 2HD LYS 56 1HD LYS 56 7.043 13.352 -3.554 423 1HE LYS 56 2HE LYS 56 8.801 11.367 -4.997 424 2HE LYS 56 1HE LYS 56 8.520 13.052 -5.430 425 1HZ LYS 56 1HZ LYS 56 9.607 13.721 -3.372 426 2HZ LYS 56 2HZ LYS 56 10.642 12.770 -4.313 427 3HZ LYS 56 3HZ LYS 56 9.879 12.102 -2.962 428 H ALA 57 H ALA 57 4.928 8.615 -0.010 429 HA ALA 57 HA ALA 57 2.592 9.939 1.158 430 1HB ALA 57 1HB ALA 57 2.195 8.196 -0.507 431 2HB ALA 57 2HB ALA 57 1.545 7.721 1.063 432 3HB ALA 57 3HB ALA 57 3.063 7.029 0.492 433 H ASP 58 H ASP 58 5.503 8.965 2.263 434 HA ASP 58 HA ASP 58 4.490 8.260 4.942 435 1HB ASP 58 2HB ASP 58 5.458 6.304 3.667 436 2HB ASP 58 1HB ASP 58 7.002 7.147 3.651 437 H ALA 59 H ALA 59 7.053 8.304 6.219 438 HA ALA 59 HA ALA 59 8.625 9.658 7.131 439 1HB ALA 59 1HB ALA 59 9.575 11.501 5.870 440 2HB ALA 59 2HB ALA 59 8.235 11.449 4.727 441 3HB ALA 59 3HB ALA 59 9.369 10.100 4.816 442 H LEU 60 H LEU 60 6.098 9.779 8.090 443 HA LEU 60 HA LEU 60 5.025 12.408 8.241 444 1HB LEU 60 2HB LEU 60 4.568 10.014 10.029 445 2HB LEU 60 1HB LEU 60 3.645 11.504 10.103 446 HG LEU 60 HG LEU 60 3.055 11.035 7.627 447 1HD1 LEU 60 1HD1 LEU 60 3.008 8.636 7.037 448 2HD1 LEU 60 2HD1 LEU 60 4.005 8.298 8.450 449 3HD1 LEU 60 3HD1 LEU 60 4.637 9.297 7.143 450 1HD2 LEU 60 1HD2 LEU 60 1.163 9.624 8.275 451 2HD2 LEU 60 2HD2 LEU 60 1.441 10.907 9.450 452 3HD2 LEU 60 3HD2 LEU 60 1.957 9.258 9.808 453 H GLU 61 H GLU 61 7.557 10.801 9.961 454 HA GLU 61 HA GLU 61 7.655 12.612 12.189 455 1HB GLU 61 2HB GLU 61 9.721 10.704 11.054 456 2HB GLU 61 1HB GLU 61 9.958 11.643 12.519 457 1HG GLU 61 2HG GLU 61 8.003 10.514 13.527 458 2HG GLU 61 1HG GLU 61 7.858 9.523 12.073 459 H HIS 62 H HIS 62 7.353 14.397 10.368 460 HA HIS 62 HA HIS 62 9.571 15.152 8.774 461 1HB HIS 62 2HB HIS 62 7.217 15.811 8.315 462 2HB HIS 62 1HB HIS 62 7.238 16.836 9.742 463 HD1 HIS 62 HD1 HIS 62 8.116 19.177 9.454 464 HD2 HIS 62 HD2 HIS 62 8.926 16.749 6.182 465 HE1 HIS 62 HE1 HIS 62 8.998 20.709 7.682 466 HE2 HIS 62 HE2 HIS 62 9.320 19.249 5.663 467 H HIS 63 H HIS 63 8.647 15.732 12.053 468 HA HIS 63 HA HIS 63 10.535 17.850 12.510 469 1HB HIS 63 2HB HIS 63 9.849 17.694 14.854 470 2HB HIS 63 1HB HIS 63 8.442 17.710 13.799 471 HD1 HIS 63 HD1 HIS 63 6.970 15.600 13.756 472 HD2 HIS 63 HD2 HIS 63 10.289 15.264 16.232 473 HE1 HIS 63 HE1 HIS 63 6.612 13.503 15.080 474 HE2 HIS 63 HE2 HIS 63 8.715 13.220 16.424 475 H HIS 64 H HIS 64 10.655 14.397 12.561 476 HA HIS 64 HA HIS 64 13.182 14.427 14.095 477 1HB HIS 64 2HB HIS 64 11.405 13.227 15.277 478 2HB HIS 64 1HB HIS 64 11.112 12.223 13.861 479 HD1 HIS 64 HD1 HIS 64 12.064 9.973 14.156 480 HD2 HIS 64 HD2 HIS 64 14.369 12.854 16.065 481 HE1 HIS 64 HE1 HIS 64 13.946 8.720 15.235 482 HE2 HIS 64 HE2 HIS 64 15.438 10.504 16.183 483 H HIS 65 H HIS 65 14.813 14.357 12.650 484 HA HIS 65 HA HIS 65 14.471 12.839 10.156 485 1HB HIS 65 2HB HIS 65 16.652 14.805 10.884 486 2HB HIS 65 1HB HIS 65 16.318 14.142 9.285 487 HD1 HIS 65 HD1 HIS 65 15.877 17.130 11.047 488 HD2 HIS 65 HD2 HIS 65 13.366 14.873 8.632 489 HE1 HIS 65 HE1 HIS 65 14.068 18.697 10.315 490 HE2 HIS 65 HE2 HIS 65 12.466 17.267 9.015 491 H HIS 66 H HIS 66 16.875 13.232 12.780 492 HA HIS 66 HA HIS 66 18.487 11.029 11.951 493 1HB HIS 66 2HB HIS 66 19.456 12.734 13.358 494 2HB HIS 66 1HB HIS 66 18.251 12.457 14.610 495 HD1 HIS 66 HD1 HIS 66 18.840 10.791 16.383 496 HD2 HIS 66 HD2 HIS 66 21.328 10.502 13.066 497 HE1 HIS 66 HE1 HIS 66 20.630 9.154 17.023 498 HE2 HIS 66 HE2 HIS 66 22.094 8.953 14.993 499 H HIS 67 H HIS 67 17.461 9.110 11.720 500 HA HIS 67 HA HIS 67 15.569 8.221 13.781 501 1HB HIS 67 2HB HIS 67 15.089 6.377 12.052 502 2HB HIS 67 1HB HIS 67 14.591 8.017 11.653 503 HD1 HIS 67 HD1 HIS 67 17.377 5.563 10.858 504 HD2 HIS 67 HD2 HIS 67 15.594 8.975 9.294 505 HE1 HIS 67 HE1 HIS 67 18.385 5.863 8.580 506 HE2 HIS 67 HE2 HIS 67 17.205 7.856 7.604 Start of MODEL 12 1 1H MET 1 1H MET 1 -17.754 -7.578 8.643 2 2H MET 1 2H MET 1 -16.136 -7.098 8.621 3 3H MET 1 3H MET 1 -17.337 -6.028 8.097 4 HA MET 1 HA MET 1 -18.274 -5.925 10.302 5 1HB MET 1 2HB MET 1 -16.025 -7.836 10.943 6 2HB MET 1 1HB MET 1 -16.859 -6.908 12.185 7 1HG MET 1 2HG MET 1 -17.729 -9.206 11.930 8 2HG MET 1 1HG MET 1 -18.953 -7.963 11.644 9 1HE MET 1 1HE MET 1 -20.645 -9.461 10.364 10 2HE MET 1 2HE MET 1 -19.623 -10.843 10.759 11 3HE MET 1 3HE MET 1 -20.185 -10.608 9.105 12 H THR 2 H THR 2 -15.122 -5.536 8.911 13 HA THR 2 HA THR 2 -14.354 -3.357 10.654 14 HB THR 2 HB THR 2 -12.606 -2.880 8.895 15 HG1 THR 2 HG1 THR 2 -12.586 -3.939 7.059 16 1HG2 THR 2 1HG2 THR 2 -11.278 -4.906 9.335 17 2HG2 THR 2 2HG2 THR 2 -12.729 -5.739 9.896 18 3HG2 THR 2 3HG2 THR 2 -12.104 -4.355 10.794 19 H ILE 3 H ILE 3 -14.324 -1.134 10.093 20 HA ILE 3 HA ILE 3 -16.565 -0.163 8.679 21 HB ILE 3 HB ILE 3 -14.051 1.220 9.639 22 1HG1 ILE 3 2HG1 ILE 3 -15.671 2.303 11.232 23 2HG1 ILE 3 1HG1 ILE 3 -16.928 1.249 10.602 24 1HG2 ILE 3 1HG2 ILE 3 -15.148 3.380 9.167 25 2HG2 ILE 3 2HG2 ILE 3 -16.436 2.523 8.320 26 3HG2 ILE 3 3HG2 ILE 3 -14.786 2.472 7.700 27 1HD1 ILE 3 1HD1 ILE 3 -14.430 0.363 12.035 28 2HD1 ILE 3 2HD1 ILE 3 -15.689 -0.700 11.410 29 3HD1 ILE 3 3HD1 ILE 3 -16.056 0.429 12.712 30 H GLN 4 H GLN 4 -13.386 -1.027 7.660 31 HA GLN 4 HA GLN 4 -12.328 -1.123 5.686 32 1HB GLN 4 2HB GLN 4 -15.193 -1.092 4.760 33 2HB GLN 4 1HB GLN 4 -13.885 -1.093 3.585 34 1HG GLN 4 2HG GLN 4 -14.316 -3.190 5.714 35 2HG GLN 4 1HG GLN 4 -14.762 -3.346 4.016 36 1HE2 GLN 4 1HE2 GLN 4 -12.928 -4.972 5.577 37 2HE2 GLN 4 2HE2 GLN 4 -11.393 -4.868 4.791 38 H ALA 5 H ALA 5 -11.311 0.903 6.135 39 HA ALA 5 HA ALA 5 -11.481 2.734 3.978 40 1HB ALA 5 1HB ALA 5 -12.142 4.766 5.179 41 2HB ALA 5 2HB ALA 5 -12.459 3.809 6.626 42 3HB ALA 5 3HB ALA 5 -13.435 3.563 5.181 43 HA PRO 6 HA PRO 6 -7.867 4.032 6.752 44 1HB PRO 6 2HB PRO 6 -7.730 3.517 9.362 45 2HB PRO 6 1HB PRO 6 -8.858 4.734 8.752 46 1HG PRO 6 2HG PRO 6 -9.401 1.931 9.644 47 2HG PRO 6 1HG PRO 6 -10.375 3.392 9.879 48 1HD PRO 6 2HD PRO 6 -10.753 1.446 7.876 49 2HD PRO 6 1HD PRO 6 -11.483 3.063 7.919 50 H GLU 7 H GLU 7 -8.381 1.260 5.723 51 HA GLU 7 HA GLU 7 -6.507 -0.376 7.258 52 1HB GLU 7 2HB GLU 7 -8.406 -1.055 5.008 53 2HB GLU 7 1HB GLU 7 -7.271 -2.211 5.699 54 1HG GLU 7 2HG GLU 7 -8.319 -1.980 7.879 55 2HG GLU 7 1HG GLU 7 -9.409 -0.750 7.246 56 H THR 8 H THR 8 -4.596 0.585 6.781 57 HA THR 8 HA THR 8 -3.571 0.255 4.035 58 HB THR 8 HB THR 8 -2.970 2.541 5.940 59 HG1 THR 8 HG1 THR 8 -4.226 3.746 4.632 60 1HG2 THR 8 1HG2 THR 8 -0.982 1.897 4.644 61 2HG2 THR 8 2HG2 THR 8 -1.599 3.470 4.137 62 3HG2 THR 8 3HG2 THR 8 -1.907 2.041 3.150 63 H LYS 9 H LYS 9 -1.329 -0.300 3.860 64 HA LYS 9 HA LYS 9 -0.179 -1.411 6.346 65 1HB LYS 9 2HB LYS 9 -0.106 -2.589 3.553 66 2HB LYS 9 1HB LYS 9 0.799 -3.221 4.924 67 1HG LYS 9 2HG LYS 9 -1.272 -3.719 6.097 68 2HG LYS 9 1HG LYS 9 -2.208 -3.020 4.775 69 1HD LYS 9 2HD LYS 9 -1.327 -4.741 3.251 70 2HD LYS 9 1HD LYS 9 -0.401 -5.442 4.579 71 1HE LYS 9 2HE LYS 9 -2.504 -5.902 5.781 72 2HE LYS 9 1HE LYS 9 -3.412 -5.230 4.428 73 1HZ LYS 9 1HZ LYS 9 -3.266 -7.691 4.441 74 2HZ LYS 9 2HZ LYS 9 -1.595 -7.571 4.201 75 3HZ LYS 9 3HZ LYS 9 -2.661 -6.996 3.024 76 H ILE 10 H ILE 10 1.799 -0.731 6.843 77 HA ILE 10 HA ILE 10 3.212 1.019 4.967 78 HB ILE 10 HB ILE 10 3.900 0.433 7.859 79 1HG1 ILE 10 2HG1 ILE 10 1.640 1.391 7.686 80 2HG1 ILE 10 1HG1 ILE 10 2.763 2.540 8.404 81 1HG2 ILE 10 1HG2 ILE 10 5.177 2.518 7.733 82 2HG2 ILE 10 2HG2 ILE 10 4.735 2.694 6.034 83 3HG2 ILE 10 3HG2 ILE 10 5.752 1.344 6.546 84 1HD1 ILE 10 1HD1 ILE 10 1.256 3.622 6.844 85 2HD1 ILE 10 2HD1 ILE 10 1.803 2.559 5.550 86 3HD1 ILE 10 3HD1 ILE 10 2.922 3.718 6.272 87 H VAL 11 H VAL 11 4.373 -0.183 3.532 88 HA VAL 11 HA VAL 11 5.827 -2.559 4.484 89 HB VAL 11 HB VAL 11 6.030 -3.181 2.110 90 1HG1 VAL 11 1HG1 VAL 11 4.080 -3.933 3.393 91 2HG1 VAL 11 2HG1 VAL 11 3.664 -3.667 1.700 92 3HG1 VAL 11 3HG1 VAL 11 3.202 -2.480 2.920 93 1HG2 VAL 11 1HG2 VAL 11 6.125 -0.951 1.124 94 2HG2 VAL 11 2HG2 VAL 11 4.448 -0.655 1.589 95 3HG2 VAL 11 3HG2 VAL 11 4.828 -1.890 0.387 96 H ASP 12 H ASP 12 7.978 -2.996 3.747 97 HA ASP 12 HA ASP 12 9.670 -0.624 3.611 98 1HB ASP 12 2HB ASP 12 10.397 -3.556 3.863 99 2HB ASP 12 1HB ASP 12 11.525 -2.210 3.985 100 H LYS 13 H LYS 13 8.724 -3.352 1.610 101 HA LYS 13 HA LYS 13 10.753 -2.782 -0.405 102 1HB LYS 13 2HB LYS 13 8.636 -4.932 -0.233 103 2HB LYS 13 1HB LYS 13 9.783 -4.779 -1.560 104 1HG LYS 13 2HG LYS 13 11.633 -5.089 0.054 105 2HG LYS 13 1HG LYS 13 10.445 -5.326 1.334 106 1HD LYS 13 2HD LYS 13 9.557 -7.283 0.174 107 2HD LYS 13 1HD LYS 13 10.695 -7.032 -1.151 108 1HE LYS 13 2HE LYS 13 11.473 -8.789 0.359 109 2HE LYS 13 1HE LYS 13 12.568 -7.408 0.371 110 1HZ LYS 13 1HZ LYS 13 10.478 -7.922 2.413 111 2HZ LYS 13 2HZ LYS 13 11.626 -6.683 2.442 112 3HZ LYS 13 3HZ LYS 13 12.115 -8.290 2.597 113 H SER 14 H SER 14 10.326 -2.247 -2.549 114 HA SER 14 HA SER 14 7.918 -0.759 -3.103 115 1HB SER 14 2HB SER 14 10.170 -1.558 -4.976 116 2HB SER 14 1HB SER 14 8.917 -0.367 -5.316 117 HG SER 14 HG SER 14 10.511 0.871 -4.594 118 H ARG 15 H ARG 15 9.127 -3.968 -3.730 119 HA ARG 15 HA ARG 15 6.893 -4.664 -5.480 120 1HB ARG 15 2HB ARG 15 9.181 -6.313 -4.379 121 2HB ARG 15 1HB ARG 15 7.954 -6.926 -5.482 122 1HG ARG 15 2HG ARG 15 8.693 -5.476 -7.228 123 2HG ARG 15 1HG ARG 15 9.769 -4.614 -6.129 124 1HD ARG 15 2HD ARG 15 11.020 -6.170 -7.537 125 2HD ARG 15 1HD ARG 15 11.109 -6.642 -5.842 126 HE ARG 15 HE ARG 15 9.057 -7.932 -7.450 127 1HH1 ARG 15 1HH1 ARG 15 12.193 -8.135 -6.030 128 2HH1 ARG 15 2HH1 ARG 15 12.272 -9.855 -6.219 129 1HH2 ARG 15 1HH2 ARG 15 9.171 -10.132 -7.642 130 2HH2 ARG 15 2HH2 ARG 15 10.589 -10.962 -7.104 131 H VAL 16 H VAL 16 4.987 -4.957 -4.479 132 HA VAL 16 HA VAL 16 4.967 -6.255 -1.823 133 HB VAL 16 HB VAL 16 2.923 -4.335 -2.961 134 1HG1 VAL 16 1HG1 VAL 16 1.999 -4.314 -0.675 135 2HG1 VAL 16 2HG1 VAL 16 3.151 -5.564 -0.207 136 3HG1 VAL 16 3HG1 VAL 16 1.910 -5.915 -1.410 137 1HG2 VAL 16 1HG2 VAL 16 3.786 -2.741 -1.290 138 2HG2 VAL 16 2HG2 VAL 16 5.008 -3.183 -2.481 139 3HG2 VAL 16 3HG2 VAL 16 5.057 -3.886 -0.864 140 H ALA 17 H ALA 17 4.235 -8.289 -1.859 141 HA ALA 17 HA ALA 17 2.487 -9.284 -3.921 142 1HB ALA 17 1HB ALA 17 4.189 -10.719 -2.877 143 2HB ALA 17 2HB ALA 17 2.570 -11.391 -2.702 144 3HB ALA 17 3HB ALA 17 3.346 -10.592 -1.333 145 H CYS 18 H CYS 18 0.436 -8.551 -3.927 146 HA CYS 18 HA CYS 18 -0.811 -7.482 -1.600 147 1HB CYS 18 2HB CYS 18 -1.976 -8.051 -4.329 148 2HB CYS 18 1HB CYS 18 -2.747 -7.084 -3.076 149 HG CYS 18 HG CYS 18 0.343 -6.058 -3.871 150 H ASP 19 H ASP 19 -0.844 -9.261 -0.155 151 HA ASP 19 HA ASP 19 -1.684 -11.134 0.861 152 1HB ASP 19 2HB ASP 19 -4.173 -9.682 -0.046 153 2HB ASP 19 1HB ASP 19 -4.184 -10.992 1.132 154 H GLY 20 H GLY 20 -0.708 -12.457 -0.956 155 1HA GLY 20 2HA GLY 20 -2.765 -14.255 -1.928 156 2HA GLY 20 1HA GLY 20 -1.921 -13.363 -3.181 157 H GLY 21 H GLY 21 -2.072 -16.197 -2.726 158 1HA GLY 21 2HA GLY 21 0.694 -16.850 -3.133 159 2HA GLY 21 1HA GLY 21 0.060 -17.501 -1.624 160 H GLU 22 H GLU 22 -0.163 -19.663 -2.045 161 HA GLU 22 HA GLU 22 -1.442 -20.554 -4.502 162 1HB GLU 22 2HB GLU 22 -0.331 -22.036 -2.114 163 2HB GLU 22 1HB GLU 22 -1.130 -22.844 -3.457 164 1HG GLU 22 2HG GLU 22 0.551 -22.169 -4.987 165 2HG GLU 22 1HG GLU 22 1.255 -21.047 -3.826 166 H GLY 23 H GLY 23 -3.561 -20.644 -4.718 167 1HA GLY 23 2HA GLY 23 -5.814 -20.584 -4.227 168 2HA GLY 23 1HA GLY 23 -5.416 -22.063 -3.384 169 H ALA 24 H ALA 24 -5.282 -22.053 -1.118 170 HA ALA 24 HA ALA 24 -7.201 -20.383 0.113 171 1HB ALA 24 1HB ALA 24 -6.679 -21.580 2.160 172 2HB ALA 24 2HB ALA 24 -5.201 -22.215 1.436 173 3HB ALA 24 3HB ALA 24 -6.773 -22.697 0.800 174 H LEU 25 H LEU 25 -3.832 -19.904 -0.335 175 HA LEU 25 HA LEU 25 -3.411 -18.229 1.972 176 1HB LEU 25 2HB LEU 25 -1.732 -18.571 -0.520 177 2HB LEU 25 1HB LEU 25 -1.225 -17.736 0.940 178 HG LEU 25 HG LEU 25 -1.861 -20.690 0.724 179 1HD1 LEU 25 1HD1 LEU 25 0.237 -20.107 -0.351 180 2HD1 LEU 25 2HD1 LEU 25 0.530 -21.000 1.139 181 3HD1 LEU 25 3HD1 LEU 25 0.769 -19.253 1.098 182 1HD2 LEU 25 1HD2 LEU 25 -1.042 -20.828 3.035 183 2HD2 LEU 25 2HD2 LEU 25 -2.484 -19.821 2.912 184 3HD2 LEU 25 3HD2 LEU 25 -0.898 -19.069 3.088 185 H GLY 26 H GLY 26 -5.122 -17.693 -0.812 186 1HA GLY 26 2HA GLY 26 -6.197 -15.405 -0.711 187 2HA GLY 26 1HA GLY 26 -4.558 -14.780 -0.788 188 H HIS 27 H HIS 27 -4.311 -13.848 -2.728 189 HA HIS 27 HA HIS 27 -5.597 -14.960 -5.115 190 1HB HIS 27 2HB HIS 27 -3.601 -12.705 -5.159 191 2HB HIS 27 1HB HIS 27 -5.010 -12.958 -6.188 192 HD1 HIS 27 HD1 HIS 27 -3.897 -11.306 -3.129 193 HD2 HIS 27 HD2 HIS 27 -7.535 -12.385 -4.821 194 HE1 HIS 27 HE1 HIS 27 -5.622 -10.098 -1.811 195 HE2 HIS 27 HE2 HIS 27 -7.807 -10.611 -2.958 196 HA PRO 28 HA PRO 28 -2.207 -17.454 -6.557 197 1HB PRO 28 2HB PRO 28 -2.496 -16.314 -9.285 198 2HB PRO 28 1HB PRO 28 -2.670 -17.986 -8.733 199 1HG PRO 28 2HG PRO 28 -4.807 -16.542 -9.412 200 2HG PRO 28 1HG PRO 28 -4.865 -17.666 -8.041 201 1HD PRO 28 2HD PRO 28 -4.552 -14.676 -8.026 202 2HD PRO 28 1HD PRO 28 -5.569 -15.705 -6.991 203 H ARG 29 H ARG 29 -0.921 -15.602 -5.292 204 HA ARG 29 HA ARG 29 0.870 -14.320 -5.021 205 1HB ARG 29 2HB ARG 29 1.819 -16.548 -5.804 206 2HB ARG 29 1HB ARG 29 2.085 -15.760 -7.351 207 1HG ARG 29 2HG ARG 29 4.104 -15.626 -6.084 208 2HG ARG 29 1HG ARG 29 3.420 -14.012 -6.162 209 1HD ARG 29 2HD ARG 29 2.472 -14.300 -3.929 210 2HD ARG 29 1HD ARG 29 3.127 -15.931 -3.846 211 HE ARG 29 HE ARG 29 4.962 -13.673 -4.169 212 1HH1 ARG 29 1HH1 ARG 29 3.788 -16.313 -2.302 213 2HH1 ARG 29 2HH1 ARG 29 4.997 -16.140 -1.083 214 1HH2 ARG 29 1HH2 ARG 29 6.535 -13.467 -2.581 215 2HH2 ARG 29 2HH2 ARG 29 6.518 -14.533 -1.226 216 H VAL 30 H VAL 30 -0.124 -12.496 -5.560 217 HA VAL 30 HA VAL 30 0.345 -11.369 -8.247 218 HB VAL 30 HB VAL 30 -1.368 -9.651 -7.637 219 1HG1 VAL 30 1HG1 VAL 30 -2.262 -12.538 -7.496 220 2HG1 VAL 30 2HG1 VAL 30 -1.960 -11.607 -8.966 221 3HG1 VAL 30 3HG1 VAL 30 -3.290 -11.163 -7.898 222 1HG2 VAL 30 1HG2 VAL 30 -2.841 -10.098 -5.705 223 2HG2 VAL 30 2HG2 VAL 30 -1.188 -9.744 -5.208 224 3HG2 VAL 30 3HG2 VAL 30 -1.772 -11.407 -5.204 225 H TRP 31 H TRP 31 2.066 -10.098 -8.453 226 HA TRP 31 HA TRP 31 3.052 -8.562 -6.140 227 1HB TRP 31 2HB TRP 31 4.383 -9.334 -8.745 228 2HB TRP 31 1HB TRP 31 5.114 -8.256 -7.561 229 HD1 TRP 31 HD TRP 31 4.381 -11.932 -8.219 230 HE1 TRP 31 HE1 TRP 31 5.630 -13.347 -6.471 231 HE3 TRP 31 HE3 TRP 31 5.943 -8.183 -5.105 232 HZ2 TRP 31 HZ2 TRP 31 7.070 -12.931 -4.078 233 HZ3 TRP 31 HZ3 TRP 31 7.254 -8.778 -3.106 234 HH2 TRP 31 HH TRP 31 7.805 -11.107 -2.607 235 H LEU 32 H LEU 32 2.643 -6.435 -6.033 236 HA LEU 32 HA LEU 32 2.330 -4.926 -8.556 237 1HB LEU 32 2HB LEU 32 1.004 -4.547 -5.873 238 2HB LEU 32 1HB LEU 32 1.106 -3.232 -7.026 239 HG LEU 32 HG LEU 32 -0.125 -4.687 -8.679 240 1HD1 LEU 32 1HD1 LEU 32 -1.409 -6.587 -7.807 241 2HD1 LEU 32 2HD1 LEU 32 -0.563 -6.449 -6.266 242 3HD1 LEU 32 3HD1 LEU 32 0.327 -6.869 -7.727 243 1HD2 LEU 32 1HD2 LEU 32 -2.319 -4.314 -7.668 244 2HD2 LEU 32 2HD2 LEU 32 -1.257 -2.928 -7.432 245 3HD2 LEU 32 3HD2 LEU 32 -1.558 -4.046 -6.100 246 H GLN 33 H GLN 33 3.640 -3.227 -8.923 247 HA GLN 33 HA GLN 33 5.785 -2.685 -7.006 248 1HB GLN 33 2HB GLN 33 6.514 -3.169 -9.235 249 2HB GLN 33 1HB GLN 33 5.393 -2.009 -9.929 250 1HG GLN 33 2HG GLN 33 7.575 -1.080 -10.039 251 2HG GLN 33 1HG GLN 33 6.677 -0.191 -8.818 252 1HE2 GLN 33 1HE2 GLN 33 8.088 -3.375 -8.311 253 2HE2 GLN 33 2HE2 GLN 33 9.289 -2.850 -7.188 254 H ILE 34 H ILE 34 5.544 -1.040 -5.615 255 HA ILE 34 HA ILE 34 3.557 0.940 -5.756 256 HB ILE 34 HB ILE 34 6.124 0.880 -4.160 257 1HG1 ILE 34 2HG1 ILE 34 3.255 0.276 -3.384 258 2HG1 ILE 34 1HG1 ILE 34 4.500 -0.931 -3.678 259 1HG2 ILE 34 1HG2 ILE 34 5.122 2.620 -2.744 260 2HG2 ILE 34 2HG2 ILE 34 3.758 2.735 -3.854 261 3HG2 ILE 34 3HG2 ILE 34 5.373 3.190 -4.394 262 1HD1 ILE 34 1HD1 ILE 34 4.541 1.138 -1.496 263 2HD1 ILE 34 2HD1 ILE 34 5.762 -0.105 -1.776 264 3HD1 ILE 34 3HD1 ILE 34 4.126 -0.564 -1.307 265 HA PRO 35 HA PRO 35 5.608 3.706 -8.661 266 1HB PRO 35 2HB PRO 35 3.579 5.401 -9.036 267 2HB PRO 35 1HB PRO 35 3.495 3.737 -9.631 268 1HG PRO 35 2HG PRO 35 2.311 4.914 -7.139 269 2HG PRO 35 1HG PRO 35 1.548 3.847 -8.327 270 1HD PRO 35 2HD PRO 35 2.617 2.973 -5.955 271 2HD PRO 35 1HD PRO 35 2.493 1.959 -7.407 272 H GLU 36 H GLU 36 6.826 5.560 -8.422 273 HA GLU 36 HA GLU 36 7.045 6.757 -5.838 274 1HB GLU 36 2HB GLU 36 8.987 6.492 -7.323 275 2HB GLU 36 1HB GLU 36 8.273 7.622 -8.470 276 1HG GLU 36 2HG GLU 36 8.397 9.400 -6.779 277 2HG GLU 36 1HG GLU 36 9.132 8.265 -5.650 278 H ASP 37 H ASP 37 5.364 7.637 -8.767 279 HA ASP 37 HA ASP 37 4.961 10.373 -8.272 280 1HB ASP 37 2HB ASP 37 2.946 10.065 -9.804 281 2HB ASP 37 1HB ASP 37 4.514 9.598 -10.454 282 H THR 38 H THR 38 3.404 7.580 -6.891 283 HA THR 38 HA THR 38 1.510 9.332 -5.444 284 HB THR 38 HB THR 38 0.207 7.351 -4.909 285 HG1 THR 38 HG1 THR 38 0.892 5.308 -5.840 286 1HG2 THR 38 1HG2 THR 38 -0.269 8.399 -7.070 287 2HG2 THR 38 2HG2 THR 38 -0.508 6.651 -7.150 288 3HG2 THR 38 3HG2 THR 38 0.944 7.375 -7.840 289 H GLY 39 H GLY 39 3.604 6.497 -4.939 290 1HA GLY 39 2HA GLY 39 5.135 6.256 -3.119 291 2HA GLY 39 1HA GLY 39 4.179 7.402 -2.188 292 H TRP 40 H TRP 40 2.083 5.389 -3.746 293 HA TRP 40 HA TRP 40 2.061 3.231 -1.810 294 1HB TRP 40 2HB TRP 40 -0.306 3.759 -1.100 295 2HB TRP 40 1HB TRP 40 0.911 4.884 -0.505 296 HD1 TRP 40 HD TRP 40 0.632 7.396 -1.129 297 HE1 TRP 40 HE1 TRP 40 -1.093 8.740 -2.475 298 HE3 TRP 40 HE3 TRP 40 -1.946 3.519 -3.246 299 HZ2 TRP 40 HZ2 TRP 40 -3.255 8.230 -4.199 300 HZ3 TRP 40 HZ3 TRP 40 -3.824 4.039 -4.739 301 HH2 TRP 40 HH TRP 40 -4.467 6.345 -5.204 302 H VAL 41 H VAL 41 0.385 1.617 -2.274 303 HA VAL 41 HA VAL 41 -1.048 1.933 -4.808 304 HB VAL 41 HB VAL 41 1.004 0.737 -5.422 305 1HG1 VAL 41 1HG1 VAL 41 1.529 -1.478 -4.541 306 2HG1 VAL 41 2HG1 VAL 41 0.153 -1.384 -3.442 307 3HG1 VAL 41 3HG1 VAL 41 1.512 -0.278 -3.247 308 1HG2 VAL 41 1HG2 VAL 41 -1.404 -1.094 -5.450 309 2HG2 VAL 41 2HG2 VAL 41 -0.008 -1.191 -6.526 310 3HG2 VAL 41 3HG2 VAL 41 -1.084 0.206 -6.604 311 H GLU 42 H GLU 42 -3.141 1.570 -4.386 312 HA GLU 42 HA GLU 42 -3.851 -0.339 -2.266 313 1HB GLU 42 2HB GLU 42 -6.146 0.649 -2.436 314 2HB GLU 42 1HB GLU 42 -4.899 1.766 -1.913 315 1HG GLU 42 2HG GLU 42 -4.796 2.612 -4.277 316 2HG GLU 42 1HG GLU 42 -6.222 1.630 -4.612 317 H CYS 43 H CYS 43 -4.178 -2.339 -2.905 318 HA CYS 43 HA CYS 43 -4.240 -2.910 -5.723 319 1HB CYS 43 2HB CYS 43 -2.856 -4.244 -4.246 320 2HB CYS 43 1HB CYS 43 -4.269 -4.745 -3.325 321 HG CYS 43 HG CYS 43 -2.905 -6.207 -5.869 322 HA PRO 44 HA PRO 44 -8.686 -3.507 -6.087 323 1HB PRO 44 2HB PRO 44 -8.665 -4.599 -8.582 324 2HB PRO 44 1HB PRO 44 -8.453 -2.868 -8.289 325 1HG PRO 44 2HG PRO 44 -6.366 -4.972 -8.787 326 2HG PRO 44 1HG PRO 44 -6.501 -3.344 -9.487 327 1HD PRO 44 2HD PRO 44 -4.824 -3.887 -7.445 328 2HD PRO 44 1HD PRO 44 -5.651 -2.321 -7.595 329 H TYR 45 H TYR 45 -6.239 -5.937 -6.141 330 HA TYR 45 HA TYR 45 -8.071 -8.180 -6.286 331 1HB TYR 45 2HB TYR 45 -5.100 -8.120 -5.688 332 2HB TYR 45 1HB TYR 45 -6.055 -9.567 -5.998 333 HD1 TYR 45 HD2 TYR 45 -7.067 -9.888 -8.290 334 HD2 TYR 45 HD1 TYR 45 -4.223 -6.821 -7.477 335 HE1 TYR 45 HE2 TYR 45 -6.626 -9.660 -10.698 336 HE2 TYR 45 HE1 TYR 45 -3.782 -6.586 -9.880 337 HH TYR 45 HH TYR 45 -5.766 -7.940 -12.256 338 H CYS 46 H CYS 46 -6.070 -6.616 -3.780 339 HA CYS 46 HA CYS 46 -7.186 -8.414 -1.738 340 1HB CYS 46 2HB CYS 46 -5.481 -7.543 -0.252 341 2HB CYS 46 1HB CYS 46 -4.734 -7.994 -1.783 342 HG CYS 46 HG CYS 46 -3.387 -5.784 -1.539 343 H ASP 47 H ASP 47 -7.606 -5.239 -2.947 344 HA ASP 47 HA ASP 47 -9.052 -3.563 -2.423 345 1HB ASP 47 2HB ASP 47 -10.559 -5.573 -1.933 346 2HB ASP 47 1HB ASP 47 -10.173 -5.322 -0.236 347 H CYS 48 H CYS 48 -6.447 -4.097 -0.927 348 HA CYS 48 HA CYS 48 -6.940 -2.278 1.353 349 1HB CYS 48 2HB CYS 48 -6.326 -4.511 2.163 350 2HB CYS 48 1HB CYS 48 -4.872 -4.482 1.172 351 HG CYS 48 HG CYS 48 -5.503 -2.381 3.805 352 H LYS 49 H LYS 49 -5.206 -0.803 1.909 353 HA LYS 49 HA LYS 49 -3.800 0.113 -0.507 354 1HB LYS 49 2HB LYS 49 -5.363 1.632 0.803 355 2HB LYS 49 1HB LYS 49 -4.164 1.621 2.088 356 1HG LYS 49 2HG LYS 49 -2.505 2.522 0.432 357 2HG LYS 49 1HG LYS 49 -3.839 2.697 -0.708 358 1HD LYS 49 2HD LYS 49 -3.494 4.089 1.948 359 2HD LYS 49 1HD LYS 49 -3.475 4.819 0.345 360 1HE LYS 49 2HE LYS 49 -5.843 3.577 1.750 361 2HE LYS 49 1HE LYS 49 -5.588 5.286 1.415 362 1HZ LYS 49 1HZ LYS 49 -5.630 4.680 -0.998 363 2HZ LYS 49 2HZ LYS 49 -7.092 4.464 -0.187 364 3HZ LYS 49 3HZ LYS 49 -6.129 3.128 -0.542 365 H TYR 50 H TYR 50 -1.589 0.161 -0.655 366 HA TYR 50 HA TYR 50 -0.032 -0.570 1.757 367 1HB TYR 50 2HB TYR 50 0.738 -1.006 -1.140 368 2HB TYR 50 1HB TYR 50 1.636 -1.544 0.273 369 HD1 TYR 50 HD1 TYR 50 0.650 -3.351 1.734 370 HD2 TYR 50 HD2 TYR 50 -1.029 -2.302 -2.040 371 HE1 TYR 50 HE1 TYR 50 -0.551 -5.497 1.670 372 HE2 TYR 50 HE2 TYR 50 -2.232 -4.439 -2.106 373 HH TYR 50 HH TYR 50 -2.531 -6.485 0.587 374 H VAL 51 H VAL 51 0.956 1.199 2.582 375 HA VAL 51 HA VAL 51 1.988 3.257 0.740 376 HB VAL 51 HB VAL 51 1.611 3.267 3.740 377 1HG1 VAL 51 1HG1 VAL 51 3.698 4.433 3.303 378 2HG1 VAL 51 2HG1 VAL 51 2.440 5.601 3.712 379 3HG1 VAL 51 3HG1 VAL 51 2.934 5.386 2.032 380 1HG2 VAL 51 1HG2 VAL 51 0.070 5.110 3.264 381 2HG2 VAL 51 2HG2 VAL 51 -0.395 3.653 2.387 382 3HG2 VAL 51 3HG2 VAL 51 0.420 4.965 1.540 383 H LEU 52 H LEU 52 4.069 3.430 0.231 384 HA LEU 52 HA LEU 52 6.017 1.608 1.312 385 1HB LEU 52 2HB LEU 52 5.989 2.221 -1.070 386 2HB LEU 52 1HB LEU 52 6.330 3.888 -0.651 387 HG LEU 52 HG LEU 52 8.534 3.217 0.230 388 1HD1 LEU 52 1HD1 LEU 52 7.799 0.459 -0.749 389 2HD1 LEU 52 2HD1 LEU 52 7.992 0.947 0.936 390 3HD1 LEU 52 3HD1 LEU 52 9.382 0.958 -0.151 391 1HD2 LEU 52 1HD2 LEU 52 9.590 2.729 -1.906 392 2HD2 LEU 52 2HD2 LEU 52 8.301 3.910 -2.117 393 3HD2 LEU 52 3HD2 LEU 52 8.038 2.231 -2.583 394 H LYS 53 H LYS 53 7.017 1.955 3.169 395 HA LYS 53 HA LYS 53 7.024 4.397 4.579 396 1HB LYS 53 2HB LYS 53 7.188 2.182 5.636 397 2HB LYS 53 1HB LYS 53 8.782 1.961 4.933 398 1HG LYS 53 2HG LYS 53 9.690 3.736 6.292 399 2HG LYS 53 1HG LYS 53 8.084 4.143 6.902 400 1HD LYS 53 2HD LYS 53 9.420 2.790 8.502 401 2HD LYS 53 1HD LYS 53 7.914 2.006 8.021 402 1HE LYS 53 2HE LYS 53 9.256 0.750 6.287 403 2HE LYS 53 1HE LYS 53 10.708 1.390 7.060 404 1HZ LYS 53 1HZ LYS 53 8.650 -0.267 8.416 405 2HZ LYS 53 2HZ LYS 53 10.108 0.269 9.086 406 3HZ LYS 53 3HZ LYS 53 10.121 -0.848 7.816 407 H GLY 54 H GLY 54 8.257 6.153 4.346 408 1HA GLY 54 2HA GLY 54 10.233 7.381 4.069 409 2HA GLY 54 1HA GLY 54 11.012 5.960 3.396 410 H SER 55 H SER 55 7.949 6.646 2.012 411 HA SER 55 HA SER 55 9.289 7.691 -0.410 412 1HB SER 55 2HB SER 55 7.596 6.669 -1.722 413 2HB SER 55 1HB SER 55 7.990 5.478 -0.482 414 HG SER 55 HG SER 55 6.027 5.630 0.261 415 H LYS 56 H LYS 56 7.148 8.623 -1.818 416 HA LYS 56 HA LYS 56 6.719 11.224 -0.838 417 1HB LYS 56 2HB LYS 56 6.690 10.687 -3.223 418 2HB LYS 56 1HB LYS 56 5.267 9.679 -3.007 419 1HG LYS 56 2HG LYS 56 3.962 11.664 -2.375 420 2HG LYS 56 1HG LYS 56 5.393 12.669 -2.611 421 1HD LYS 56 2HD LYS 56 5.461 12.031 -4.978 422 2HD LYS 56 1HD LYS 56 4.050 10.994 -4.745 423 1HE LYS 56 2HE LYS 56 2.715 12.965 -4.135 424 2HE LYS 56 1HE LYS 56 4.124 13.996 -4.383 425 1HZ LYS 56 1HZ LYS 56 4.154 13.342 -6.701 426 2HZ LYS 56 2HZ LYS 56 2.654 14.008 -6.295 427 3HZ LYS 56 3HZ LYS 56 2.816 12.338 -6.465 428 H ALA 57 H ALA 57 5.026 8.280 -0.227 429 HA ALA 57 HA ALA 57 2.607 9.640 0.719 430 1HB ALA 57 1HB ALA 57 2.382 7.589 -0.618 431 2HB ALA 57 2HB ALA 57 1.667 7.420 0.985 432 3HB ALA 57 3HB ALA 57 3.235 6.688 0.635 433 H ASP 58 H ASP 58 5.561 9.061 2.006 434 HA ASP 58 HA ASP 58 4.500 8.749 4.741 435 1HB ASP 58 2HB ASP 58 5.484 6.617 3.877 436 2HB ASP 58 1HB ASP 58 7.022 7.445 3.685 437 H ALA 59 H ALA 59 6.372 9.313 6.373 438 HA ALA 59 HA ALA 59 7.606 10.954 7.329 439 1HB ALA 59 1HB ALA 59 9.397 11.996 6.060 440 2HB ALA 59 2HB ALA 59 8.671 11.463 4.546 441 3HB ALA 59 3HB ALA 59 9.308 10.275 5.683 442 H LEU 60 H LEU 60 5.599 12.029 7.781 443 HA LEU 60 HA LEU 60 4.397 13.918 6.046 444 1HB LEU 60 2HB LEU 60 4.183 13.713 9.054 445 2HB LEU 60 1HB LEU 60 3.082 14.582 8.002 446 HG LEU 60 HG LEU 60 3.497 11.583 8.009 447 1HD1 LEU 60 1HD1 LEU 60 1.193 13.239 9.037 448 2HD1 LEU 60 2HD1 LEU 60 2.362 12.361 10.022 449 3HD1 LEU 60 3HD1 LEU 60 1.253 11.477 8.975 450 1HD2 LEU 60 1HD2 LEU 60 2.909 12.421 5.795 451 2HD2 LEU 60 2HD2 LEU 60 1.530 13.283 6.474 452 3HD2 LEU 60 3HD2 LEU 60 1.567 11.520 6.503 453 H GLU 61 H GLU 61 6.119 14.553 9.112 454 HA GLU 61 HA GLU 61 6.480 17.316 8.534 455 1HB GLU 61 2HB GLU 61 8.133 17.127 10.539 456 2HB GLU 61 1HB GLU 61 6.411 16.916 10.803 457 1HG GLU 61 2HG GLU 61 7.541 15.262 12.073 458 2HG GLU 61 1HG GLU 61 6.765 14.444 10.723 459 H HIS 62 H HIS 62 8.458 14.488 7.964 460 HA HIS 62 HA HIS 62 9.940 14.135 6.290 461 1HB HIS 62 2HB HIS 62 8.651 15.880 5.032 462 2HB HIS 62 1HB HIS 62 9.763 17.094 5.654 463 HD1 HIS 62 HD1 HIS 62 11.801 17.514 4.279 464 HD2 HIS 62 HD2 HIS 62 10.007 13.880 3.362 465 HE1 HIS 62 HE1 HIS 62 13.041 16.639 2.283 466 HE2 HIS 62 HE2 HIS 62 11.830 14.526 1.645 467 H HIS 63 H HIS 63 10.632 15.212 9.096 468 HA HIS 63 HA HIS 63 13.220 16.398 8.629 469 1HB HIS 63 2HB HIS 63 11.796 16.844 10.686 470 2HB HIS 63 1HB HIS 63 12.255 15.243 11.250 471 HD1 HIS 63 HD1 HIS 63 14.561 14.989 12.279 472 HD2 HIS 63 HD2 HIS 63 13.914 18.748 10.637 473 HE1 HIS 63 HE1 HIS 63 16.473 16.403 13.074 474 HE2 HIS 63 HE2 HIS 63 15.968 18.709 12.206 475 H HIS 64 H HIS 64 11.954 13.246 8.700 476 HA HIS 64 HA HIS 64 14.473 11.889 9.104 477 1HB HIS 64 2HB HIS 64 12.275 10.807 9.575 478 2HB HIS 64 1HB HIS 64 11.897 10.867 7.857 479 HD1 HIS 64 HD1 HIS 64 11.933 8.477 7.191 480 HD2 HIS 64 HD2 HIS 64 15.234 9.492 9.501 481 HE1 HIS 64 HE1 HIS 64 13.395 6.437 7.211 482 HE2 HIS 64 HE2 HIS 64 15.452 7.131 8.473 483 H HIS 65 H HIS 65 15.992 12.580 7.660 484 HA HIS 65 HA HIS 65 15.193 13.355 4.975 485 1HB HIS 65 2HB HIS 65 17.346 14.421 4.806 486 2HB HIS 65 1HB HIS 65 16.666 14.798 6.387 487 HD1 HIS 65 HD1 HIS 65 19.510 13.074 4.735 488 HD2 HIS 65 HD2 HIS 65 18.007 13.568 8.577 489 HE1 HIS 65 HE1 HIS 65 21.318 12.262 6.273 490 HE2 HIS 65 HE2 HIS 65 20.297 12.365 8.570 491 H HIS 66 H HIS 66 15.869 12.498 3.077 492 HA HIS 66 HA HIS 66 18.171 10.939 2.708 493 1HB HIS 66 2HB HIS 66 17.328 8.739 2.282 494 2HB HIS 66 1HB HIS 66 16.729 9.207 3.867 495 HD1 HIS 66 HD1 HIS 66 15.657 8.029 0.590 496 HD2 HIS 66 HD2 HIS 66 13.888 9.931 3.835 497 HE1 HIS 66 HE1 HIS 66 13.189 7.785 0.244 498 HE2 HIS 66 HE2 HIS 66 12.141 8.835 2.267 499 H HIS 67 H HIS 67 18.761 11.368 0.655 500 HA HIS 67 HA HIS 67 16.630 11.808 -1.356 501 1HB HIS 67 2HB HIS 67 19.292 13.229 -1.105 502 2HB HIS 67 1HB HIS 67 18.221 13.385 -2.493 503 HD1 HIS 67 HD1 HIS 67 19.098 15.711 -0.484 504 HD2 HIS 67 HD2 HIS 67 15.450 13.725 -0.546 505 HE1 HIS 67 HE1 HIS 67 17.461 17.270 0.603 506 HE2 HIS 67 HE2 HIS 67 15.230 16.134 0.362 Start of MODEL 13 1 1H MET 1 1H MET 1 -19.258 6.390 2.450 2 2H MET 1 2H MET 1 -18.293 7.681 2.967 3 3H MET 1 3H MET 1 -19.972 7.840 2.939 4 HA MET 1 HA MET 1 -19.073 7.498 5.198 5 1HB MET 1 2HB MET 1 -20.868 5.299 4.126 6 2HB MET 1 1HB MET 1 -20.709 5.745 5.820 7 1HG MET 1 2HG MET 1 -21.645 7.931 5.370 8 2HG MET 1 1HG MET 1 -21.718 7.576 3.645 9 1HE MET 1 1HE MET 1 -22.717 4.522 3.646 10 2HE MET 1 2HE MET 1 -23.339 5.777 2.573 11 3HE MET 1 3HE MET 1 -24.456 4.781 3.501 12 H THR 2 H THR 2 -17.060 6.278 3.302 13 HA THR 2 HA THR 2 -16.670 3.527 4.088 14 HB THR 2 HB THR 2 -14.624 5.214 2.632 15 HG1 THR 2 HG1 THR 2 -17.095 4.172 1.662 16 1HG2 THR 2 1HG2 THR 2 -13.974 2.916 3.193 17 2HG2 THR 2 2HG2 THR 2 -14.183 3.093 1.451 18 3HG2 THR 2 3HG2 THR 2 -15.432 2.299 2.413 19 H ILE 3 H ILE 3 -16.453 5.635 6.232 20 HA ILE 3 HA ILE 3 -15.224 6.101 8.088 21 HB ILE 3 HB ILE 3 -13.433 3.812 7.202 22 1HG1 ILE 3 2HG1 ILE 3 -15.753 3.071 7.422 23 2HG1 ILE 3 1HG1 ILE 3 -14.782 2.420 8.740 24 1HG2 ILE 3 1HG2 ILE 3 -13.778 5.063 9.935 25 2HG2 ILE 3 2HG2 ILE 3 -12.359 5.206 8.895 26 3HG2 ILE 3 3HG2 ILE 3 -12.800 3.638 9.569 27 1HD1 ILE 3 1HD1 ILE 3 -16.949 3.160 9.527 28 2HD1 ILE 3 2HD1 ILE 3 -16.646 4.783 8.911 29 3HD1 ILE 3 3HD1 ILE 3 -15.667 4.144 10.232 30 H GLN 4 H GLN 4 -14.093 6.529 5.017 31 HA GLN 4 HA GLN 4 -12.493 7.733 3.989 32 1HB GLN 4 2HB GLN 4 -12.547 9.118 6.675 33 2HB GLN 4 1HB GLN 4 -11.573 9.704 5.335 34 1HG GLN 4 2HG GLN 4 -13.647 10.932 5.461 35 2HG GLN 4 1HG GLN 4 -13.607 9.975 3.984 36 1HE2 GLN 4 1HE2 GLN 4 -15.086 10.383 7.092 37 2HE2 GLN 4 2HE2 GLN 4 -16.421 9.322 6.820 38 H ALA 5 H ALA 5 -11.688 5.307 5.578 39 HA ALA 5 HA ALA 5 -8.797 5.815 5.538 40 1HB ALA 5 1HB ALA 5 -10.168 4.347 7.787 41 2HB ALA 5 2HB ALA 5 -9.534 5.987 7.884 42 3HB ALA 5 3HB ALA 5 -8.435 4.634 7.621 43 HA PRO 6 HA PRO 6 -9.444 1.894 3.223 44 1HB PRO 6 2HB PRO 6 -7.150 2.969 1.701 45 2HB PRO 6 1HB PRO 6 -8.707 2.381 1.110 46 1HG PRO 6 2HG PRO 6 -8.071 4.998 1.067 47 2HG PRO 6 1HG PRO 6 -9.732 4.440 1.355 48 1HD PRO 6 2HD PRO 6 -7.684 5.397 3.333 49 2HD PRO 6 1HD PRO 6 -9.425 5.748 3.253 50 H GLU 7 H GLU 7 -8.695 0.711 4.955 51 HA GLU 7 HA GLU 7 -6.673 0.571 6.561 52 1HB GLU 7 2HB GLU 7 -8.315 -1.278 6.083 53 2HB GLU 7 1HB GLU 7 -7.227 -1.850 4.831 54 1HG GLU 7 2HG GLU 7 -6.290 -1.533 7.665 55 2HG GLU 7 1HG GLU 7 -7.169 -2.967 7.153 56 H THR 8 H THR 8 -4.680 1.316 6.363 57 HA THR 8 HA THR 8 -3.167 0.848 3.877 58 HB THR 8 HB THR 8 -2.932 3.014 5.982 59 HG1 THR 8 HG1 THR 8 -4.568 2.881 4.055 60 1HG2 THR 8 1HG2 THR 8 -1.267 2.630 3.487 61 2HG2 THR 8 2HG2 THR 8 -0.698 2.471 5.148 62 3HG2 THR 8 3HG2 THR 8 -1.226 4.042 4.545 63 H LYS 9 H LYS 9 -1.051 0.143 3.891 64 HA LYS 9 HA LYS 9 0.139 -0.609 6.486 65 1HB LYS 9 2HB LYS 9 -0.020 -2.282 3.973 66 2HB LYS 9 1HB LYS 9 1.161 -2.595 5.238 67 1HG LYS 9 2HG LYS 9 -0.655 -2.942 6.847 68 2HG LYS 9 1HG LYS 9 -1.833 -2.644 5.569 69 1HD LYS 9 2HD LYS 9 -1.044 -4.582 4.340 70 2HD LYS 9 1HD LYS 9 0.227 -4.855 5.532 71 1HE LYS 9 2HE LYS 9 -1.604 -6.391 5.919 72 2HE LYS 9 1HE LYS 9 -1.502 -5.243 7.252 73 1HZ LYS 9 1HZ LYS 9 -3.429 -5.130 4.992 74 2HZ LYS 9 2HZ LYS 9 -3.312 -3.975 6.218 75 3HZ LYS 9 3HZ LYS 9 -3.781 -5.558 6.587 76 H ILE 10 H ILE 10 1.913 0.553 6.744 77 HA ILE 10 HA ILE 10 3.299 1.707 4.463 78 HB ILE 10 HB ILE 10 3.919 1.983 7.417 79 1HG1 ILE 10 2HG1 ILE 10 2.363 3.814 5.560 80 2HG1 ILE 10 1HG1 ILE 10 1.664 2.828 6.838 81 1HG2 ILE 10 1HG2 ILE 10 4.842 3.621 5.048 82 2HG2 ILE 10 2HG2 ILE 10 5.833 2.484 5.963 83 3HG2 ILE 10 3HG2 ILE 10 5.222 3.943 6.743 84 1HD1 ILE 10 1HD1 ILE 10 3.576 5.123 7.203 85 2HD1 ILE 10 2HD1 ILE 10 2.912 4.126 8.497 86 3HD1 ILE 10 3HD1 ILE 10 1.842 5.134 7.526 87 H VAL 11 H VAL 11 4.427 0.145 3.412 88 HA VAL 11 HA VAL 11 6.148 -1.671 4.976 89 HB VAL 11 HB VAL 11 6.183 -3.106 2.948 90 1HG1 VAL 11 1HG1 VAL 11 4.584 -3.542 4.735 91 2HG1 VAL 11 2HG1 VAL 11 3.879 -3.930 3.166 92 3HG1 VAL 11 3HG1 VAL 11 3.427 -2.437 3.994 93 1HG2 VAL 11 1HG2 VAL 11 5.781 -1.401 1.248 94 2HG2 VAL 11 2HG2 VAL 11 4.152 -1.137 1.873 95 3HG2 VAL 11 3HG2 VAL 11 4.576 -2.683 1.134 96 H ASP 12 H ASP 12 8.282 -2.094 4.323 97 HA ASP 12 HA ASP 12 9.696 0.224 3.403 98 1HB ASP 12 2HB ASP 12 10.728 -2.552 4.052 99 2HB ASP 12 1HB ASP 12 11.709 -1.100 3.878 100 H LYS 13 H LYS 13 8.420 -2.559 1.878 101 HA LYS 13 HA LYS 13 10.295 -2.346 -0.380 102 1HB LYS 13 2HB LYS 13 9.788 -4.690 -0.863 103 2HB LYS 13 1HB LYS 13 10.392 -4.494 0.774 104 1HG LYS 13 2HG LYS 13 7.931 -4.473 1.490 105 2HG LYS 13 1HG LYS 13 7.586 -5.084 -0.128 106 1HD LYS 13 2HD LYS 13 9.308 -6.384 1.987 107 2HD LYS 13 1HD LYS 13 7.745 -6.944 1.399 108 1HE LYS 13 2HE LYS 13 10.308 -6.791 -0.197 109 2HE LYS 13 1HE LYS 13 9.556 -8.256 0.431 110 1HZ LYS 13 1HZ LYS 13 8.484 -6.453 -1.665 111 2HZ LYS 13 2HZ LYS 13 7.601 -7.715 -0.977 112 3HZ LYS 13 3HZ LYS 13 9.006 -8.049 -1.855 113 H SER 14 H SER 14 9.534 -2.233 -2.491 114 HA SER 14 HA SER 14 6.885 -1.137 -2.813 115 1HB SER 14 2HB SER 14 7.549 -0.938 -5.229 116 2HB SER 14 1HB SER 14 8.643 -0.140 -4.109 117 HG SER 14 HG SER 14 9.997 -1.269 -5.359 118 H ARG 15 H ARG 15 8.476 -4.161 -3.766 119 HA ARG 15 HA ARG 15 6.213 -5.038 -5.316 120 1HB ARG 15 2HB ARG 15 8.704 -6.473 -4.409 121 2HB ARG 15 1HB ARG 15 7.449 -7.235 -5.377 122 1HG ARG 15 2HG ARG 15 9.061 -4.814 -6.172 123 2HG ARG 15 1HG ARG 15 9.301 -6.465 -6.736 124 1HD ARG 15 2HD ARG 15 7.185 -6.485 -7.846 125 2HD ARG 15 1HD ARG 15 6.733 -4.942 -7.119 126 HE ARG 15 HE ARG 15 8.531 -3.931 -8.471 127 1HH1 ARG 15 1HH1 ARG 15 7.371 -7.039 -9.443 128 2HH1 ARG 15 2HH1 ARG 15 7.679 -6.739 -11.115 129 1HH2 ARG 15 1HH2 ARG 15 8.940 -3.585 -10.602 130 2HH2 ARG 15 2HH2 ARG 15 8.571 -4.807 -11.767 131 H VAL 16 H VAL 16 4.517 -6.117 -4.701 132 HA VAL 16 HA VAL 16 4.472 -7.613 -2.172 133 HB VAL 16 HB VAL 16 2.426 -5.468 -2.835 134 1HG1 VAL 16 1HG1 VAL 16 1.368 -7.385 -1.785 135 2HG1 VAL 16 2HG1 VAL 16 1.430 -6.036 -0.650 136 3HG1 VAL 16 3HG1 VAL 16 2.569 -7.374 -0.492 137 1HG2 VAL 16 1HG2 VAL 16 3.210 -4.328 -0.815 138 2HG2 VAL 16 2HG2 VAL 16 4.522 -4.516 -1.980 139 3HG2 VAL 16 3HG2 VAL 16 4.435 -5.576 -0.574 140 H ALA 17 H ALA 17 3.547 -9.560 -2.534 141 HA ALA 17 HA ALA 17 2.088 -10.075 -4.973 142 1HB ALA 17 1HB ALA 17 1.982 -12.388 -4.185 143 2HB ALA 17 2HB ALA 17 2.605 -11.889 -2.610 144 3HB ALA 17 3HB ALA 17 3.621 -11.746 -4.043 145 H CYS 18 H CYS 18 -0.024 -9.485 -5.168 146 HA CYS 18 HA CYS 18 -1.880 -10.211 -3.024 147 1HB CYS 18 2HB CYS 18 -1.192 -7.895 -2.507 148 2HB CYS 18 1HB CYS 18 -1.757 -7.383 -4.092 149 HG CYS 18 HG CYS 18 -3.453 -6.874 -1.675 150 H ASP 19 H ASP 19 -2.948 -11.664 -4.296 151 HA ASP 19 HA ASP 19 -4.797 -10.492 -6.236 152 1HB ASP 19 2HB ASP 19 -2.932 -11.445 -7.555 153 2HB ASP 19 1HB ASP 19 -3.208 -13.013 -6.803 154 H GLY 20 H GLY 20 -5.894 -10.784 -4.042 155 1HA GLY 20 2HA GLY 20 -7.943 -12.556 -4.092 156 2HA GLY 20 1HA GLY 20 -6.668 -13.476 -3.300 157 H GLY 21 H GLY 21 -8.542 -13.357 -1.634 158 1HA GLY 21 2HA GLY 21 -8.998 -10.993 -0.156 159 2HA GLY 21 1HA GLY 21 -9.205 -12.626 0.456 160 H GLU 22 H GLU 22 -6.615 -13.559 0.286 161 HA GLU 22 HA GLU 22 -4.678 -11.761 1.370 162 1HB GLU 22 2HB GLU 22 -6.411 -13.083 3.255 163 2HB GLU 22 1HB GLU 22 -4.793 -13.744 3.428 164 1HG GLU 22 2HG GLU 22 -5.562 -10.831 3.607 165 2HG GLU 22 1HG GLU 22 -5.129 -11.890 4.951 166 H GLY 23 H GLY 23 -2.692 -13.191 2.207 167 1HA GLY 23 2HA GLY 23 -1.617 -14.703 0.200 168 2HA GLY 23 1HA GLY 23 -1.199 -14.921 1.888 169 H ALA 24 H ALA 24 -3.376 -16.079 2.978 170 HA ALA 24 HA ALA 24 -3.317 -18.748 1.855 171 1HB ALA 24 1HB ALA 24 -4.527 -19.379 3.893 172 2HB ALA 24 2HB ALA 24 -4.680 -17.677 4.328 173 3HB ALA 24 3HB ALA 24 -3.086 -18.430 4.258 174 H LEU 25 H LEU 25 -5.163 -16.113 1.202 175 HA LEU 25 HA LEU 25 -7.480 -17.739 0.367 176 1HB LEU 25 2HB LEU 25 -7.716 -15.969 2.339 177 2HB LEU 25 1HB LEU 25 -7.803 -14.825 1.015 178 HG LEU 25 HG LEU 25 -9.687 -17.163 1.444 179 1HD1 LEU 25 1HD1 LEU 25 -9.980 -15.424 3.121 180 2HD1 LEU 25 2HD1 LEU 25 -11.347 -15.465 2.009 181 3HD1 LEU 25 3HD1 LEU 25 -10.124 -14.208 1.852 182 1HD2 LEU 25 1HD2 LEU 25 -11.042 -16.163 -0.337 183 2HD2 LEU 25 2HD2 LEU 25 -9.450 -16.629 -0.931 184 3HD2 LEU 25 3HD2 LEU 25 -9.802 -14.934 -0.597 185 H GLY 26 H GLY 26 -5.523 -17.646 -1.320 186 1HA GLY 26 2HA GLY 26 -6.060 -17.199 -3.744 187 2HA GLY 26 1HA GLY 26 -6.168 -15.510 -3.273 188 H HIS 27 H HIS 27 -4.518 -14.730 -4.527 189 HA HIS 27 HA HIS 27 -2.402 -13.997 -4.922 190 1HB HIS 27 2HB HIS 27 -1.833 -15.430 -2.316 191 2HB HIS 27 1HB HIS 27 -0.652 -14.440 -3.168 192 HD1 HIS 27 HD1 HIS 27 -4.298 -13.531 -2.637 193 HD2 HIS 27 HD2 HIS 27 -0.509 -12.353 -1.411 194 HE1 HIS 27 HE1 HIS 27 -4.637 -11.382 -1.382 195 HE2 HIS 27 HE2 HIS 27 -2.352 -10.761 -0.531 196 HA PRO 28 HA PRO 28 -1.312 -18.342 -6.634 197 1HB PRO 28 2HB PRO 28 -1.588 -17.525 -9.271 198 2HB PRO 28 1HB PRO 28 -2.806 -18.416 -8.352 199 1HG PRO 28 2HG PRO 28 -2.612 -15.482 -8.897 200 2HG PRO 28 1HG PRO 28 -4.044 -16.528 -8.880 201 1HD PRO 28 2HD PRO 28 -3.486 -14.894 -6.826 202 2HD PRO 28 1HD PRO 28 -4.187 -16.504 -6.556 203 H ARG 29 H ARG 29 -0.636 -15.326 -8.431 204 HA ARG 29 HA ARG 29 1.827 -14.817 -7.315 205 1HB ARG 29 2HB ARG 29 2.279 -17.004 -8.754 206 2HB ARG 29 1HB ARG 29 2.440 -15.827 -10.054 207 1HG ARG 29 2HG ARG 29 4.594 -16.249 -9.099 208 2HG ARG 29 1HG ARG 29 4.110 -14.616 -8.684 209 1HD ARG 29 2HD ARG 29 3.501 -15.280 -6.464 210 2HD ARG 29 1HD ARG 29 3.718 -16.983 -6.858 211 HE ARG 29 HE ARG 29 6.153 -15.682 -7.272 212 1HH1 ARG 29 1HH1 ARG 29 4.018 -16.444 -4.674 213 2HH1 ARG 29 2HH1 ARG 29 5.300 -16.574 -3.521 214 1HH2 ARG 29 1HH2 ARG 29 7.793 -15.852 -5.758 215 2HH2 ARG 29 2HH2 ARG 29 7.397 -16.257 -4.125 216 H VAL 30 H VAL 30 0.882 -12.871 -7.408 217 HA VAL 30 HA VAL 30 1.201 -11.378 -9.922 218 HB VAL 30 HB VAL 30 -1.231 -11.181 -8.118 219 1HG1 VAL 30 1HG1 VAL 30 -2.041 -9.461 -9.689 220 2HG1 VAL 30 2HG1 VAL 30 -0.489 -9.507 -10.524 221 3HG1 VAL 30 3HG1 VAL 30 -0.573 -8.959 -8.850 222 1HG2 VAL 30 1HG2 VAL 30 -2.503 -11.860 -10.096 223 2HG2 VAL 30 2HG2 VAL 30 -1.309 -13.084 -9.665 224 3HG2 VAL 30 3HG2 VAL 30 -1.008 -11.995 -11.023 225 H TRP 31 H TRP 31 2.574 -9.744 -9.560 226 HA TRP 31 HA TRP 31 2.972 -8.843 -6.786 227 1HB TRP 31 2HB TRP 31 4.841 -8.720 -9.164 228 2HB TRP 31 1HB TRP 31 5.224 -8.150 -7.541 229 HD1 TRP 31 HD TRP 31 4.751 -11.369 -9.554 230 HE1 TRP 31 HE1 TRP 31 5.738 -13.332 -8.217 231 HE3 TRP 31 HE3 TRP 31 5.751 -8.933 -5.171 232 HZ2 TRP 31 HZ2 TRP 31 6.799 -13.781 -5.637 233 HZ3 TRP 31 HZ3 TRP 31 6.750 -10.200 -3.320 234 HH2 TRP 31 HH TRP 31 7.261 -12.574 -3.546 235 H LEU 32 H LEU 32 2.170 -6.939 -6.270 236 HA LEU 32 HA LEU 32 1.604 -4.878 -8.205 237 1HB LEU 32 2HB LEU 32 1.374 -4.996 -5.194 238 2HB LEU 32 1HB LEU 32 1.014 -3.544 -6.108 239 HG LEU 32 HG LEU 32 -0.789 -4.741 -7.299 240 1HD1 LEU 32 1HD1 LEU 32 -1.552 -6.929 -6.504 241 2HD1 LEU 32 2HD1 LEU 32 -0.145 -7.036 -5.446 242 3HD1 LEU 32 3HD1 LEU 32 0.067 -7.014 -7.197 243 1HD2 LEU 32 1HD2 LEU 32 -2.340 -4.901 -5.394 244 2HD2 LEU 32 2HD2 LEU 32 -1.338 -3.453 -5.332 245 3HD2 LEU 32 3HD2 LEU 32 -0.968 -4.825 -4.286 246 H GLN 33 H GLN 33 2.512 -2.782 -8.197 247 HA GLN 33 HA GLN 33 5.283 -2.615 -7.140 248 1HB GLN 33 2HB GLN 33 5.307 -2.911 -9.552 249 2HB GLN 33 1HB GLN 33 4.134 -1.623 -9.768 250 1HG GLN 33 2HG GLN 33 6.256 -0.766 -10.385 251 2HG GLN 33 1HG GLN 33 5.837 -0.027 -8.841 252 1HE2 GLN 33 1HE2 GLN 33 7.039 -0.579 -7.013 253 2HE2 GLN 33 2HE2 GLN 33 8.533 -1.441 -7.118 254 H ILE 34 H ILE 34 5.209 -1.206 -5.464 255 HA ILE 34 HA ILE 34 3.506 1.110 -5.435 256 HB ILE 34 HB ILE 34 5.908 0.510 -3.688 257 1HG1 ILE 34 2HG1 ILE 34 2.957 0.013 -3.182 258 2HG1 ILE 34 1HG1 ILE 34 4.154 -1.233 -3.524 259 1HG2 ILE 34 1HG2 ILE 34 4.850 2.121 -2.127 260 2HG2 ILE 34 2HG2 ILE 34 3.646 2.488 -3.362 261 3HG2 ILE 34 3HG2 ILE 34 5.345 2.866 -3.648 262 1HD1 ILE 34 1HD1 ILE 34 5.318 -0.700 -1.456 263 2HD1 ILE 34 2HD1 ILE 34 3.627 -1.097 -1.148 264 3HD1 ILE 34 3HD1 ILE 34 4.156 0.583 -1.123 265 HA PRO 35 HA PRO 35 6.544 3.340 -7.961 266 1HB PRO 35 2HB PRO 35 4.894 5.121 -9.036 267 2HB PRO 35 1HB PRO 35 4.740 3.405 -9.447 268 1HG PRO 35 2HG PRO 35 3.136 5.033 -7.495 269 2HG PRO 35 1HG PRO 35 2.566 3.876 -8.711 270 1HD PRO 35 2HD PRO 35 2.947 3.273 -6.040 271 2HD PRO 35 1HD PRO 35 2.961 2.073 -7.350 272 H GLU 36 H GLU 36 7.612 5.356 -7.872 273 HA GLU 36 HA GLU 36 7.404 6.863 -5.440 274 1HB GLU 36 2HB GLU 36 8.957 7.468 -7.972 275 2HB GLU 36 1HB GLU 36 9.158 8.289 -6.431 276 1HG GLU 36 2HG GLU 36 9.884 6.172 -5.411 277 2HG GLU 36 1HG GLU 36 9.723 5.375 -6.975 278 H ASP 37 H ASP 37 5.959 7.032 -8.546 279 HA ASP 37 HA ASP 37 5.203 9.711 -8.757 280 1HB ASP 37 2HB ASP 37 4.888 7.985 -10.513 281 2HB ASP 37 1HB ASP 37 3.624 7.245 -9.542 282 H THR 38 H THR 38 3.343 7.019 -7.332 283 HA THR 38 HA THR 38 1.489 8.878 -6.053 284 HB THR 38 HB THR 38 0.199 6.916 -5.422 285 HG1 THR 38 HG1 THR 38 0.994 4.821 -5.865 286 1HG2 THR 38 1HG2 THR 38 -0.288 5.970 -7.632 287 2HG2 THR 38 2HG2 THR 38 1.221 6.637 -8.256 288 3HG2 THR 38 3HG2 THR 38 -0.070 7.719 -7.730 289 H GLY 39 H GLY 39 3.730 6.280 -5.071 290 1HA GLY 39 2HA GLY 39 5.026 6.310 -3.068 291 2HA GLY 39 1HA GLY 39 3.896 7.464 -2.378 292 H TRP 40 H TRP 40 2.121 5.130 -3.910 293 HA TRP 40 HA TRP 40 2.070 3.126 -1.833 294 1HB TRP 40 2HB TRP 40 -0.402 3.614 -1.318 295 2HB TRP 40 1HB TRP 40 0.796 4.677 -0.589 296 HD1 TRP 40 HD TRP 40 0.600 7.209 -1.089 297 HE1 TRP 40 HE1 TRP 40 -0.967 8.657 -2.519 298 HE3 TRP 40 HE3 TRP 40 -1.811 3.507 -3.669 299 HZ2 TRP 40 HZ2 TRP 40 -2.953 8.292 -4.479 300 HZ3 TRP 40 HZ3 TRP 40 -3.536 4.149 -5.304 301 HH2 TRP 40 HH TRP 40 -4.093 6.492 -5.697 302 H VAL 41 H VAL 41 0.200 1.532 -2.207 303 HA VAL 41 HA VAL 41 -0.854 1.587 -4.950 304 HB VAL 41 HB VAL 41 1.229 0.206 -4.974 305 1HG1 VAL 41 1HG1 VAL 41 1.237 -1.994 -3.896 306 2HG1 VAL 41 2HG1 VAL 41 -0.304 -1.626 -3.123 307 3HG1 VAL 41 3HG1 VAL 41 1.135 -0.694 -2.709 308 1HG2 VAL 41 1HG2 VAL 41 -1.338 -1.302 -5.499 309 2HG2 VAL 41 2HG2 VAL 41 0.246 -1.713 -6.158 310 3HG2 VAL 41 3HG2 VAL 41 -0.531 -0.196 -6.612 311 H GLU 42 H GLU 42 -2.837 0.528 -5.216 312 HA GLU 42 HA GLU 42 -4.219 -0.167 -2.707 313 1HB GLU 42 2HB GLU 42 -5.358 0.643 -5.396 314 2HB GLU 42 1HB GLU 42 -6.293 0.333 -3.936 315 1HG GLU 42 2HG GLU 42 -5.374 2.250 -2.847 316 2HG GLU 42 1HG GLU 42 -4.193 2.487 -4.136 317 H CYS 43 H CYS 43 -5.190 -2.131 -2.434 318 HA CYS 43 HA CYS 43 -4.619 -4.197 -4.434 319 1HB CYS 43 2HB CYS 43 -5.637 -4.464 -1.594 320 2HB CYS 43 1HB CYS 43 -5.174 -5.796 -2.647 321 HG CYS 43 HG CYS 43 -3.036 -3.363 -1.561 322 HA PRO 44 HA PRO 44 -8.936 -3.689 -5.730 323 1HB PRO 44 2HB PRO 44 -8.815 -5.507 -7.781 324 2HB PRO 44 1HB PRO 44 -8.255 -3.837 -7.910 325 1HG PRO 44 2HG PRO 44 -6.671 -6.329 -7.410 326 2HG PRO 44 1HG PRO 44 -6.298 -4.962 -8.477 327 1HD PRO 44 2HD PRO 44 -5.149 -5.231 -6.050 328 2HD PRO 44 1HD PRO 44 -5.546 -3.638 -6.726 329 H TYR 45 H TYR 45 -7.402 -6.489 -4.466 330 HA TYR 45 HA TYR 45 -9.977 -7.925 -4.296 331 1HB TYR 45 2HB TYR 45 -7.179 -9.034 -3.973 332 2HB TYR 45 1HB TYR 45 -8.671 -9.964 -3.930 333 HD1 TYR 45 HD1 TYR 45 -9.959 -10.362 -5.994 334 HD2 TYR 45 HD2 TYR 45 -6.242 -8.283 -6.075 335 HE1 TYR 45 HE1 TYR 45 -9.825 -10.702 -8.427 336 HE2 TYR 45 HE2 TYR 45 -6.102 -8.620 -8.502 337 HH TYR 45 HH TYR 45 -6.996 -10.225 -10.182 338 H CYS 46 H CYS 46 -6.981 -7.664 -2.343 339 HA CYS 46 HA CYS 46 -8.315 -8.293 0.106 340 1HB CYS 46 2HB CYS 46 -5.935 -8.823 -0.308 341 2HB CYS 46 1HB CYS 46 -5.560 -7.104 -0.323 342 HG CYS 46 HG CYS 46 -6.046 -9.171 2.265 343 H ASP 47 H ASP 47 -7.968 -5.400 -1.638 344 HA ASP 47 HA ASP 47 -8.784 -3.319 -1.329 345 1HB ASP 47 2HB ASP 47 -10.601 -4.622 -0.066 346 2HB ASP 47 1HB ASP 47 -9.785 -4.095 1.403 347 H CYS 48 H CYS 48 -6.392 -4.634 0.569 348 HA CYS 48 HA CYS 48 -5.765 -2.549 2.364 349 1HB CYS 48 2HB CYS 48 -3.921 -4.571 1.067 350 2HB CYS 48 1HB CYS 48 -3.508 -3.563 2.449 351 HG CYS 48 HG CYS 48 -5.839 -4.754 3.862 352 H LYS 49 H LYS 49 -4.302 -0.856 2.249 353 HA LYS 49 HA LYS 49 -3.397 -0.065 -0.452 354 1HB LYS 49 2HB LYS 49 -5.202 1.356 0.454 355 2HB LYS 49 1HB LYS 49 -4.223 1.699 1.870 356 1HG LYS 49 2HG LYS 49 -2.674 2.985 0.596 357 2HG LYS 49 1HG LYS 49 -3.380 2.436 -0.928 358 1HD LYS 49 2HD LYS 49 -5.458 3.607 -0.417 359 2HD LYS 49 1HD LYS 49 -4.817 4.104 1.150 360 1HE LYS 49 2HE LYS 49 -3.565 4.872 -1.487 361 2HE LYS 49 1HE LYS 49 -4.764 5.860 -0.655 362 1HZ LYS 49 1HZ LYS 49 -2.568 6.627 -0.131 363 2HZ LYS 49 2HZ LYS 49 -2.097 5.091 0.392 364 3HZ LYS 49 3HZ LYS 49 -3.256 5.957 1.260 365 H TYR 50 H TYR 50 -1.244 -0.510 -0.560 366 HA TYR 50 HA TYR 50 0.352 -0.449 1.890 367 1HB TYR 50 2HB TYR 50 1.021 -1.409 -0.902 368 2HB TYR 50 1HB TYR 50 2.130 -1.474 0.459 369 HD1 TYR 50 HD2 TYR 50 1.784 -3.087 2.275 370 HD2 TYR 50 HD1 TYR 50 -0.855 -2.958 -1.064 371 HE1 TYR 50 HE2 TYR 50 0.906 -5.299 2.893 372 HE2 TYR 50 HE1 TYR 50 -1.735 -5.174 -0.456 373 HH TYR 50 HH TYR 50 -1.152 -6.645 2.536 374 H VAL 51 H VAL 51 1.279 1.422 2.449 375 HA VAL 51 HA VAL 51 2.194 3.297 0.373 376 HB VAL 51 HB VAL 51 2.007 3.629 3.383 377 1HG1 VAL 51 1HG1 VAL 51 3.891 4.930 2.538 378 2HG1 VAL 51 2HG1 VAL 51 2.564 5.996 2.998 379 3HG1 VAL 51 3HG1 VAL 51 2.862 5.645 1.295 380 1HG2 VAL 51 1HG2 VAL 51 0.212 5.202 2.881 381 2HG2 VAL 51 2HG2 VAL 51 -0.154 3.611 2.212 382 3HG2 VAL 51 3HG2 VAL 51 0.410 4.903 1.153 383 H LEU 52 H LEU 52 4.307 3.726 -0.054 384 HA LEU 52 HA LEU 52 6.320 1.933 0.887 385 1HB LEU 52 2HB LEU 52 6.330 2.910 -1.383 386 2HB LEU 52 1HB LEU 52 6.626 4.493 -0.692 387 HG LEU 52 HG LEU 52 8.802 3.689 0.182 388 1HD1 LEU 52 1HD1 LEU 52 8.172 1.159 -1.343 389 2HD1 LEU 52 2HD1 LEU 52 8.268 1.318 0.411 390 3HD1 LEU 52 3HD1 LEU 52 9.710 1.552 -0.573 391 1HD2 LEU 52 1HD2 LEU 52 8.430 3.285 -2.790 392 2HD2 LEU 52 2HD2 LEU 52 9.960 3.594 -1.967 393 3HD2 LEU 52 3HD2 LEU 52 8.703 4.828 -1.975 394 H LYS 53 H LYS 53 7.416 2.061 2.698 395 HA LYS 53 HA LYS 53 7.214 4.182 4.546 396 1HB LYS 53 2HB LYS 53 7.563 1.833 5.162 397 2HB LYS 53 1HB LYS 53 9.151 1.863 4.416 398 1HG LYS 53 2HG LYS 53 9.976 3.375 6.094 399 2HG LYS 53 1HG LYS 53 8.354 3.565 6.780 400 1HD LYS 53 2HD LYS 53 8.302 1.265 7.465 401 2HD LYS 53 1HD LYS 53 9.789 0.915 6.588 402 1HE LYS 53 2HE LYS 53 11.007 2.419 8.125 403 2HE LYS 53 1HE LYS 53 9.509 2.670 9.027 404 1HZ LYS 53 1HZ LYS 53 9.443 0.304 9.509 405 2HZ LYS 53 2HZ LYS 53 10.903 0.964 10.043 406 3HZ LYS 53 3HZ LYS 53 10.860 0.054 8.621 407 H GLY 54 H GLY 54 8.229 6.085 4.529 408 1HA GLY 54 2HA GLY 54 10.049 7.559 4.432 409 2HA GLY 54 1HA GLY 54 10.999 6.321 3.626 410 H SER 55 H SER 55 7.885 6.783 2.294 411 HA SER 55 HA SER 55 9.052 7.999 -0.096 412 1HB SER 55 2HB SER 55 7.004 7.406 -1.222 413 2HB SER 55 1HB SER 55 7.480 6.027 -0.233 414 HG SER 55 HG SER 55 5.689 6.229 0.845 415 H LYS 56 H LYS 56 7.361 9.508 -1.289 416 HA LYS 56 HA LYS 56 7.059 11.941 0.028 417 1HB LYS 56 2HB LYS 56 5.476 12.500 -1.827 418 2HB LYS 56 1HB LYS 56 7.010 11.823 -2.368 419 1HG LYS 56 2HG LYS 56 5.899 9.610 -2.590 420 2HG LYS 56 1HG LYS 56 4.364 10.378 -2.188 421 1HD LYS 56 2HD LYS 56 6.113 11.144 -4.533 422 2HD LYS 56 1HD LYS 56 4.721 10.068 -4.629 423 1HE LYS 56 2HE LYS 56 3.262 11.881 -3.865 424 2HE LYS 56 1HE LYS 56 4.655 12.957 -3.753 425 1HZ LYS 56 1HZ LYS 56 4.976 12.799 -6.111 426 2HZ LYS 56 2HZ LYS 56 3.373 13.244 -5.809 427 3HZ LYS 56 3HZ LYS 56 3.732 11.658 -6.257 428 H ALA 57 H ALA 57 4.818 9.212 -0.174 429 HA ALA 57 HA ALA 57 2.584 10.663 0.930 430 1HB ALA 57 1HB ALA 57 2.252 8.854 -0.681 431 2HB ALA 57 2HB ALA 57 1.417 8.522 0.837 432 3HB ALA 57 3HB ALA 57 2.933 7.700 0.466 433 H ASP 58 H ASP 58 5.084 8.550 2.186 434 HA ASP 58 HA ASP 58 3.823 8.236 4.768 435 1HB ASP 58 2HB ASP 58 5.172 6.415 3.956 436 2HB ASP 58 1HB ASP 58 6.557 7.476 3.725 437 H ALA 59 H ALA 59 6.498 10.130 3.436 438 HA ALA 59 HA ALA 59 7.206 11.270 5.986 439 1HB ALA 59 1HB ALA 59 8.825 12.592 4.714 440 2HB ALA 59 2HB ALA 59 8.105 12.023 3.206 441 3HB ALA 59 3HB ALA 59 8.911 10.883 4.283 442 H LEU 60 H LEU 60 5.959 12.732 2.958 443 HA LEU 60 HA LEU 60 4.810 14.638 2.522 444 1HB LEU 60 2HB LEU 60 3.806 14.262 5.351 445 2HB LEU 60 1HB LEU 60 3.136 15.402 4.200 446 HG LEU 60 HG LEU 60 3.151 12.394 3.840 447 1HD1 LEU 60 1HD1 LEU 60 0.756 12.505 4.290 448 2HD1 LEU 60 2HD1 LEU 60 0.881 14.236 4.610 449 3HD1 LEU 60 3HD1 LEU 60 1.682 13.081 5.677 450 1HD2 LEU 60 1HD2 LEU 60 3.187 13.602 1.719 451 2HD2 LEU 60 2HD2 LEU 60 1.811 14.577 2.236 452 3HD2 LEU 60 3HD2 LEU 60 1.618 12.843 1.978 453 H GLU 61 H GLU 61 6.285 16.207 2.199 454 HA GLU 61 HA GLU 61 7.443 18.126 2.497 455 1HB GLU 61 2HB GLU 61 6.054 18.205 5.185 456 2HB GLU 61 1HB GLU 61 7.041 19.510 4.544 457 1HG GLU 61 2HG GLU 61 4.481 18.457 3.350 458 2HG GLU 61 1HG GLU 61 4.690 19.978 4.215 459 H HIS 62 H HIS 62 9.278 19.094 3.612 460 HA HIS 62 HA HIS 62 10.669 17.434 5.571 461 1HB HIS 62 2HB HIS 62 12.762 17.460 4.136 462 2HB HIS 62 1HB HIS 62 11.469 16.408 3.567 463 HD1 HIS 62 HD1 HIS 62 13.160 19.689 2.742 464 HD2 HIS 62 HD2 HIS 62 10.441 17.018 1.077 465 HE1 HIS 62 HE1 HIS 62 12.846 20.437 0.367 466 HE2 HIS 62 HE2 HIS 62 11.076 18.917 -0.557 467 H HIS 63 H HIS 63 11.579 18.722 7.063 468 HA HIS 63 HA HIS 63 12.244 21.509 6.319 469 1HB HIS 63 2HB HIS 63 10.974 20.584 8.912 470 2HB HIS 63 1HB HIS 63 11.417 22.242 8.511 471 HD1 HIS 63 HD1 HIS 63 8.684 19.860 8.299 472 HD2 HIS 63 HD2 HIS 63 9.809 23.336 6.325 473 HE1 HIS 63 HE1 HIS 63 6.628 20.641 7.088 474 HE2 HIS 63 HE2 HIS 63 7.284 22.847 6.079 475 H HIS 64 H HIS 64 14.232 22.171 6.854 476 HA HIS 64 HA HIS 64 15.407 21.592 9.373 477 1HB HIS 64 2HB HIS 64 17.471 20.491 8.645 478 2HB HIS 64 1HB HIS 64 16.065 19.495 8.300 479 HD1 HIS 64 HD1 HIS 64 18.710 21.551 6.583 480 HD2 HIS 64 HD2 HIS 64 15.668 18.889 5.629 481 HE1 HIS 64 HE1 HIS 64 19.077 20.943 4.177 482 HE2 HIS 64 HE2 HIS 64 17.332 19.201 3.676 483 H HIS 65 H HIS 65 16.588 23.296 9.976 484 HA HIS 65 HA HIS 65 16.857 25.508 8.157 485 1HB HIS 65 2HB HIS 65 17.768 25.223 11.035 486 2HB HIS 65 1HB HIS 65 17.717 26.730 10.122 487 HD1 HIS 65 HD1 HIS 65 15.827 24.973 12.535 488 HD2 HIS 65 HD2 HIS 65 14.852 27.140 9.130 489 HE1 HIS 65 HE1 HIS 65 13.416 25.602 12.813 490 HE2 HIS 65 HE2 HIS 65 12.804 26.748 10.661 491 H HIS 66 H HIS 66 18.519 25.863 6.848 492 HA HIS 66 HA HIS 66 20.584 25.848 5.891 493 1HB HIS 66 2HB HIS 66 21.541 25.175 8.684 494 2HB HIS 66 1HB HIS 66 22.600 25.574 7.340 495 HD1 HIS 66 HD1 HIS 66 20.747 27.077 10.074 496 HD2 HIS 66 HD2 HIS 66 22.236 28.322 6.402 497 HE1 HIS 66 HE1 HIS 66 20.769 29.581 10.171 498 HE2 HIS 66 HE2 HIS 66 21.918 30.284 8.051 499 H HIS 67 H HIS 67 22.813 24.148 6.292 500 HA HIS 67 HA HIS 67 21.827 21.411 6.190 501 1HB HIS 67 2HB HIS 67 23.016 21.093 3.924 502 2HB HIS 67 1HB HIS 67 21.442 21.882 3.925 503 HD1 HIS 67 HD1 HIS 67 25.124 22.786 3.744 504 HD2 HIS 67 HD2 HIS 67 21.412 24.343 2.719 505 HE1 HIS 67 HE1 HIS 67 25.611 24.862 2.423 506 HE2 HIS 67 HE2 HIS 67 23.361 25.712 1.701 Start of MODEL 14 1 1H MET 1 1H MET 1 -22.019 2.168 1.110 2 2H MET 1 2H MET 1 -20.839 3.349 0.841 3 3H MET 1 3H MET 1 -22.392 3.553 0.217 4 HA MET 1 HA MET 1 -22.108 4.947 2.140 5 1HB MET 1 2HB MET 1 -23.887 2.603 2.850 6 2HB MET 1 1HB MET 1 -24.071 4.268 3.378 7 1HG MET 1 2HG MET 1 -24.397 3.245 0.569 8 2HG MET 1 1HG MET 1 -25.691 3.710 1.673 9 1HE MET 1 1HE MET 1 -26.749 5.289 -0.103 10 2HE MET 1 2HE MET 1 -25.502 4.875 -1.279 11 3HE MET 1 3HE MET 1 -25.878 6.565 -0.952 12 H THR 2 H THR 2 -20.479 2.041 2.407 13 HA THR 2 HA THR 2 -20.475 1.830 5.303 14 HB THR 2 HB THR 2 -18.719 0.263 3.395 15 HG1 THR 2 HG1 THR 2 -20.423 -1.276 3.349 16 1HG2 THR 2 1HG2 THR 2 -19.850 -0.432 6.118 17 2HG2 THR 2 2HG2 THR 2 -18.186 0.051 5.791 18 3HG2 THR 2 3HG2 THR 2 -18.812 -1.461 5.132 19 H ILE 3 H ILE 3 -18.853 3.828 3.245 20 HA ILE 3 HA ILE 3 -17.117 5.255 3.515 21 HB ILE 3 HB ILE 3 -17.012 4.019 6.262 22 1HG1 ILE 3 2HG1 ILE 3 -17.496 6.396 6.936 23 2HG1 ILE 3 1HG1 ILE 3 -17.624 6.800 5.230 24 1HG2 ILE 3 1HG2 ILE 3 -15.249 5.601 6.908 25 2HG2 ILE 3 2HG2 ILE 3 -15.068 6.079 5.219 26 3HG2 ILE 3 3HG2 ILE 3 -14.688 4.429 5.715 27 1HD1 ILE 3 1HD1 ILE 3 -19.369 4.863 6.729 28 2HD1 ILE 3 2HD1 ILE 3 -19.507 5.255 5.015 29 3HD1 ILE 3 3HD1 ILE 3 -19.803 6.496 6.234 30 H GLN 4 H GLN 4 -16.696 1.865 3.798 31 HA GLN 4 HA GLN 4 -15.243 0.434 2.827 32 1HB GLN 4 2HB GLN 4 -13.886 2.922 1.777 33 2HB GLN 4 1HB GLN 4 -13.462 1.282 1.307 34 1HG GLN 4 2HG GLN 4 -15.669 0.958 0.343 35 2HG GLN 4 1HG GLN 4 -16.166 2.558 0.892 36 1HE2 GLN 4 1HE2 GLN 4 -15.366 4.379 -0.177 37 2HE2 GLN 4 2HE2 GLN 4 -14.610 4.283 -1.726 38 H ALA 5 H ALA 5 -13.449 3.190 4.201 39 HA ALA 5 HA ALA 5 -11.703 3.333 5.650 40 1HB ALA 5 1HB ALA 5 -13.234 2.154 7.148 41 2HB ALA 5 2HB ALA 5 -11.561 1.686 7.446 42 3HB ALA 5 3HB ALA 5 -12.631 0.608 6.552 43 HA PRO 6 HA PRO 6 -9.047 0.698 2.855 44 1HB PRO 6 2HB PRO 6 -7.791 3.237 2.092 45 2HB PRO 6 1HB PRO 6 -8.554 2.017 1.068 46 1HG PRO 6 2HG PRO 6 -9.661 4.450 1.495 47 2HG PRO 6 1HG PRO 6 -10.637 2.994 1.228 48 1HD PRO 6 2HD PRO 6 -9.965 4.376 3.810 49 2HD PRO 6 1HD PRO 6 -11.516 3.696 3.266 50 H GLU 7 H GLU 7 -8.091 -0.059 4.819 51 HA GLU 7 HA GLU 7 -6.253 1.404 6.368 52 1HB GLU 7 2HB GLU 7 -6.499 -1.581 5.955 53 2HB GLU 7 1HB GLU 7 -5.486 -0.826 7.180 54 1HG GLU 7 2HG GLU 7 -7.489 0.191 8.187 55 2HG GLU 7 1HG GLU 7 -8.489 -0.621 6.983 56 H THR 8 H THR 8 -4.030 1.522 6.386 57 HA THR 8 HA THR 8 -2.730 1.179 3.808 58 HB THR 8 HB THR 8 -0.884 2.472 4.856 59 HG1 THR 8 HG1 THR 8 -1.291 3.384 6.945 60 1HG2 THR 8 1HG2 THR 8 -3.624 3.711 5.151 61 2HG2 THR 8 2HG2 THR 8 -2.656 3.669 3.674 62 3HG2 THR 8 3HG2 THR 8 -2.104 4.599 5.064 63 H LYS 9 H LYS 9 -0.964 -0.099 3.412 64 HA LYS 9 HA LYS 9 -0.052 -1.898 5.574 65 1HB LYS 9 2HB LYS 9 -1.295 -3.006 3.691 66 2HB LYS 9 1HB LYS 9 -0.042 -2.449 2.589 67 1HG LYS 9 2HG LYS 9 1.624 -3.770 3.843 68 2HG LYS 9 1HG LYS 9 0.338 -4.357 4.902 69 1HD LYS 9 2HD LYS 9 -0.795 -5.343 2.930 70 2HD LYS 9 1HD LYS 9 0.541 -4.802 1.913 71 1HE LYS 9 2HE LYS 9 0.879 -7.114 2.418 72 2HE LYS 9 1HE LYS 9 2.080 -6.183 3.312 73 1HZ LYS 9 1HZ LYS 9 1.123 -7.899 4.693 74 2HZ LYS 9 2HZ LYS 9 -0.437 -7.317 4.412 75 3HZ LYS 9 3HZ LYS 9 0.666 -6.381 5.285 76 H ILE 10 H ILE 10 1.754 -0.877 6.304 77 HA ILE 10 HA ILE 10 3.407 0.710 4.566 78 HB ILE 10 HB ILE 10 3.588 0.053 7.506 79 1HG1 ILE 10 2HG1 ILE 10 3.231 2.542 7.709 80 2HG1 ILE 10 1HG1 ILE 10 2.995 2.600 5.966 81 1HG2 ILE 10 1HG2 ILE 10 5.455 1.682 7.647 82 2HG2 ILE 10 2HG2 ILE 10 5.520 1.709 5.887 83 3HG2 ILE 10 3HG2 ILE 10 5.872 0.218 6.760 84 1HD1 ILE 10 1HD1 ILE 10 1.293 1.063 7.914 85 2HD1 ILE 10 2HD1 ILE 10 1.036 1.179 6.173 86 3HD1 ILE 10 3HD1 ILE 10 0.889 2.617 7.184 87 H VAL 11 H VAL 11 5.091 0.064 3.428 88 HA VAL 11 HA VAL 11 6.794 -2.136 4.396 89 HB VAL 11 HB VAL 11 7.059 -2.960 2.062 90 1HG1 VAL 11 1HG1 VAL 11 5.533 -4.117 3.566 91 2HG1 VAL 11 2HG1 VAL 11 4.903 -4.140 1.918 92 3HG1 VAL 11 3HG1 VAL 11 4.223 -3.029 3.107 93 1HG2 VAL 11 1HG2 VAL 11 6.414 -0.928 0.865 94 2HG2 VAL 11 2HG2 VAL 11 4.756 -1.096 1.450 95 3HG2 VAL 11 3HG2 VAL 11 5.428 -2.295 0.343 96 H ASP 12 H ASP 12 8.972 -2.122 3.402 97 HA ASP 12 HA ASP 12 9.840 0.603 2.722 98 1HB ASP 12 2HB ASP 12 11.358 -1.794 3.765 99 2HB ASP 12 1HB ASP 12 12.151 -0.319 3.214 100 H LYS 13 H LYS 13 9.369 -2.475 1.302 101 HA LYS 13 HA LYS 13 10.999 -1.726 -1.036 102 1HB LYS 13 2HB LYS 13 10.822 -4.088 -1.723 103 2HB LYS 13 1HB LYS 13 11.566 -3.906 -0.143 104 1HG LYS 13 2HG LYS 13 9.396 -4.497 0.904 105 2HG LYS 13 1HG LYS 13 8.732 -4.775 -0.708 106 1HD LYS 13 2HD LYS 13 10.409 -6.519 -1.102 107 2HD LYS 13 1HD LYS 13 11.093 -6.235 0.501 108 1HE LYS 13 2HE LYS 13 9.656 -8.183 0.556 109 2HE LYS 13 1HE LYS 13 8.933 -6.887 1.507 110 1HZ LYS 13 1HZ LYS 13 8.176 -7.569 -1.285 111 2HZ LYS 13 2HZ LYS 13 7.444 -6.402 -0.313 112 3HZ LYS 13 3HZ LYS 13 7.318 -8.039 0.095 113 H SER 14 H SER 14 10.119 -1.656 -3.096 114 HA SER 14 HA SER 14 7.404 -0.715 -3.126 115 1HB SER 14 2HB SER 14 9.452 -0.976 -5.326 116 2HB SER 14 1HB SER 14 7.865 -0.242 -5.538 117 HG SER 14 HG SER 14 10.031 0.655 -3.941 118 H ARG 15 H ARG 15 8.599 -3.853 -3.543 119 HA ARG 15 HA ARG 15 6.229 -4.558 -5.156 120 1HB ARG 15 2HB ARG 15 8.813 -6.072 -4.749 121 2HB ARG 15 1HB ARG 15 7.425 -6.689 -5.644 122 1HG ARG 15 2HG ARG 15 7.613 -4.889 -7.253 123 2HG ARG 15 1HG ARG 15 8.935 -4.170 -6.333 124 1HD ARG 15 2HD ARG 15 10.296 -6.167 -6.737 125 2HD ARG 15 1HD ARG 15 8.967 -6.885 -7.642 126 HE ARG 15 HE ARG 15 9.323 -4.660 -9.024 127 1HH1 ARG 15 1HH1 ARG 15 11.629 -6.936 -7.844 128 2HH1 ARG 15 2HH1 ARG 15 12.813 -6.514 -9.031 129 1HH2 ARG 15 1HH2 ARG 15 10.840 -4.161 -10.559 130 2HH2 ARG 15 2HH2 ARG 15 12.375 -4.954 -10.545 131 H VAL 16 H VAL 16 4.587 -5.421 -4.137 132 HA VAL 16 HA VAL 16 5.049 -7.186 -1.812 133 HB VAL 16 HB VAL 16 2.841 -5.111 -1.931 134 1HG1 VAL 16 1HG1 VAL 16 2.470 -5.711 0.421 135 2HG1 VAL 16 2HG1 VAL 16 3.722 -6.944 0.301 136 3HG1 VAL 16 3HG1 VAL 16 2.245 -7.095 -0.647 137 1HG2 VAL 16 1HG2 VAL 16 4.058 -3.933 -0.144 138 2HG2 VAL 16 2HG2 VAL 16 4.974 -3.977 -1.649 139 3HG2 VAL 16 3HG2 VAL 16 5.402 -5.061 -0.326 140 H ALA 17 H ALA 17 3.688 -8.946 -1.681 141 HA ALA 17 HA ALA 17 1.968 -9.444 -4.000 142 1HB ALA 17 1HB ALA 17 3.627 -11.155 -3.391 143 2HB ALA 17 2HB ALA 17 1.979 -11.774 -3.284 144 3HB ALA 17 3HB ALA 17 2.854 -11.337 -1.815 145 H CYS 18 H CYS 18 -0.201 -9.319 -3.887 146 HA CYS 18 HA CYS 18 -1.592 -8.542 -1.548 147 1HB CYS 18 2HB CYS 18 -2.496 -8.030 -3.735 148 2HB CYS 18 1HB CYS 18 -2.620 -9.739 -4.131 149 HG CYS 18 HG CYS 18 -4.330 -8.993 -1.385 150 H ASP 19 H ASP 19 -1.463 -9.867 0.190 151 HA ASP 19 HA ASP 19 -1.358 -12.695 0.014 152 1HB ASP 19 2HB ASP 19 -1.761 -10.859 2.377 153 2HB ASP 19 1HB ASP 19 -1.554 -12.604 2.516 154 H GLY 20 H GLY 20 -3.991 -10.518 1.174 155 1HA GLY 20 2HA GLY 20 -5.940 -12.591 0.607 156 2HA GLY 20 1HA GLY 20 -5.644 -12.351 2.311 157 H GLY 21 H GLY 21 -7.619 -11.608 2.882 158 1HA GLY 21 2HA GLY 21 -9.089 -9.837 3.325 159 2HA GLY 21 1HA GLY 21 -8.359 -8.923 2.019 160 H GLU 22 H GLU 22 -8.920 -11.816 0.649 161 HA GLU 22 HA GLU 22 -11.435 -10.917 -0.555 162 1HB GLU 22 2HB GLU 22 -9.386 -11.633 -1.904 163 2HB GLU 22 1HB GLU 22 -9.737 -13.274 -1.388 164 1HG GLU 22 2HG GLU 22 -10.637 -12.959 -3.573 165 2HG GLU 22 1HG GLU 22 -11.977 -13.069 -2.432 166 H GLY 23 H GLY 23 -13.341 -11.786 0.042 167 1HA GLY 23 2HA GLY 23 -14.826 -13.064 1.285 168 2HA GLY 23 1HA GLY 23 -14.162 -14.347 0.292 169 H ALA 24 H ALA 24 -12.682 -15.802 1.202 170 HA ALA 24 HA ALA 24 -12.650 -16.021 4.087 171 1HB ALA 24 1HB ALA 24 -12.867 -18.010 2.675 172 2HB ALA 24 2HB ALA 24 -11.425 -18.104 3.687 173 3HB ALA 24 3HB ALA 24 -11.278 -17.697 1.976 174 H LEU 25 H LEU 25 -11.334 -13.702 2.918 175 HA LEU 25 HA LEU 25 -9.486 -12.453 2.913 176 1HB LEU 25 2HB LEU 25 -8.158 -12.467 5.017 177 2HB LEU 25 1HB LEU 25 -9.884 -12.304 5.223 178 HG LEU 25 HG LEU 25 -9.883 -14.815 5.784 179 1HD1 LEU 25 1HD1 LEU 25 -7.799 -15.702 6.695 180 2HD1 LEU 25 2HD1 LEU 25 -6.940 -14.259 6.152 181 3HD1 LEU 25 3HD1 LEU 25 -7.652 -15.363 4.973 182 1HD2 LEU 25 1HD2 LEU 25 -9.276 -14.362 8.116 183 2HD2 LEU 25 2HD2 LEU 25 -10.262 -13.072 7.432 184 3HD2 LEU 25 3HD2 LEU 25 -8.523 -12.844 7.624 185 H GLY 26 H GLY 26 -9.121 -14.618 1.217 186 1HA GLY 26 2HA GLY 26 -6.175 -14.922 1.414 187 2HA GLY 26 1HA GLY 26 -7.192 -16.276 0.975 188 H HIS 27 H HIS 27 -4.986 -15.017 -0.504 189 HA HIS 27 HA HIS 27 -6.413 -14.789 -3.067 190 1HB HIS 27 2HB HIS 27 -4.324 -12.869 -2.032 191 2HB HIS 27 1HB HIS 27 -4.560 -13.103 -3.760 192 HD1 HIS 27 HD1 HIS 27 -5.599 -10.964 -1.123 193 HD2 HIS 27 HD2 HIS 27 -7.465 -12.610 -4.449 194 HE1 HIS 27 HE1 HIS 27 -7.621 -9.551 -1.516 195 HE2 HIS 27 HE2 HIS 27 -8.827 -10.652 -3.438 196 HA PRO 28 HA PRO 28 -3.455 -17.749 -4.490 197 1HB PRO 28 2HB PRO 28 -3.186 -17.099 -7.125 198 2HB PRO 28 1HB PRO 28 -4.613 -17.894 -6.454 199 1HG PRO 28 2HG PRO 28 -4.187 -15.000 -7.107 200 2HG PRO 28 1HG PRO 28 -5.612 -16.016 -7.394 201 1HD PRO 28 2HD PRO 28 -5.454 -14.271 -5.324 202 2HD PRO 28 1HD PRO 28 -6.367 -15.789 -5.224 203 H ARG 29 H ARG 29 -2.453 -14.880 -6.401 204 HA ARG 29 HA ARG 29 -0.013 -14.411 -5.197 205 1HB ARG 29 2HB ARG 29 0.492 -16.748 -5.861 206 2HB ARG 29 1HB ARG 29 0.238 -16.311 -7.539 207 1HG ARG 29 2HG ARG 29 2.261 -14.802 -5.950 208 2HG ARG 29 1HG ARG 29 2.642 -16.413 -6.522 209 1HD ARG 29 2HD ARG 29 1.886 -15.561 -8.830 210 2HD ARG 29 1HD ARG 29 2.012 -13.956 -8.123 211 HE ARG 29 HE ARG 29 4.407 -15.140 -7.565 212 1HH1 ARG 29 1HH1 ARG 29 2.643 -14.514 -10.460 213 2HH1 ARG 29 2HH1 ARG 29 4.071 -14.371 -11.421 214 1HH2 ARG 29 1HH2 ARG 29 6.221 -14.957 -8.812 215 2HH2 ARG 29 2HH2 ARG 29 6.074 -14.602 -10.499 216 H VAL 30 H VAL 30 -0.565 -12.396 -5.718 217 HA VAL 30 HA VAL 30 0.190 -11.561 -8.433 218 HB VAL 30 HB VAL 30 -1.460 -9.654 -8.286 219 1HG1 VAL 30 1HG1 VAL 30 -1.874 -11.587 -9.719 220 2HG1 VAL 30 2HG1 VAL 30 -3.380 -10.984 -9.028 221 3HG1 VAL 30 3HG1 VAL 30 -2.629 -12.440 -8.373 222 1HG2 VAL 30 1HG2 VAL 30 -3.389 -9.902 -6.792 223 2HG2 VAL 30 2HG2 VAL 30 -1.892 -9.737 -5.877 224 3HG2 VAL 30 3HG2 VAL 30 -2.644 -11.324 -6.056 225 H TRP 31 H TRP 31 1.900 -10.277 -8.360 226 HA TRP 31 HA TRP 31 2.564 -8.907 -5.845 227 1HB TRP 31 2HB TRP 31 4.259 -9.612 -8.257 228 2HB TRP 31 1HB TRP 31 4.846 -8.682 -6.880 229 HD1 TRP 31 HD TRP 31 3.273 -12.192 -7.515 230 HE1 TRP 31 HE1 TRP 31 4.336 -13.840 -5.847 231 HE3 TRP 31 HE3 TRP 31 6.223 -8.919 -4.917 232 HZ2 TRP 31 HZ2 TRP 31 6.196 -13.760 -3.724 233 HZ3 TRP 31 HZ3 TRP 31 7.617 -9.786 -3.083 234 HH2 TRP 31 HH TRP 31 7.601 -12.159 -2.499 235 H LEU 32 H LEU 32 1.948 -6.856 -5.703 236 HA LEU 32 HA LEU 32 1.575 -5.244 -8.102 237 1HB LEU 32 2HB LEU 32 0.937 -4.688 -5.199 238 2HB LEU 32 1HB LEU 32 0.657 -3.543 -6.499 239 HG LEU 32 HG LEU 32 -0.863 -5.297 -7.550 240 1HD1 LEU 32 1HD1 LEU 32 -0.618 -6.555 -4.818 241 2HD1 LEU 32 2HD1 LEU 32 -0.085 -7.254 -6.348 242 3HD1 LEU 32 3HD1 LEU 32 -1.802 -6.992 -6.053 243 1HD2 LEU 32 1HD2 LEU 32 -2.756 -4.717 -6.126 244 2HD2 LEU 32 2HD2 LEU 32 -1.717 -3.319 -6.396 245 3HD2 LEU 32 3HD2 LEU 32 -1.655 -4.181 -4.859 246 H GLN 33 H GLN 33 2.891 -3.673 -8.767 247 HA GLN 33 HA GLN 33 5.301 -3.022 -7.221 248 1HB GLN 33 2HB GLN 33 5.548 -3.634 -9.593 249 2HB GLN 33 1HB GLN 33 4.471 -2.328 -10.060 250 1HG GLN 33 2HG GLN 33 6.700 -1.638 -10.511 251 2HG GLN 33 1HG GLN 33 6.124 -0.713 -9.130 252 1HE2 GLN 33 1HE2 GLN 33 7.052 -1.061 -7.131 253 2HE2 GLN 33 2HE2 GLN 33 8.517 -1.948 -6.927 254 H ILE 34 H ILE 34 4.942 -1.495 -5.747 255 HA ILE 34 HA ILE 34 3.098 0.613 -5.833 256 HB ILE 34 HB ILE 34 5.712 0.408 -4.318 257 1HG1 ILE 34 2HG1 ILE 34 2.872 -0.049 -3.374 258 2HG1 ILE 34 1HG1 ILE 34 3.982 -1.335 -3.824 259 1HG2 ILE 34 1HG2 ILE 34 4.827 2.167 -2.846 260 2HG2 ILE 34 2HG2 ILE 34 3.433 2.353 -3.907 261 3HG2 ILE 34 3HG2 ILE 34 5.047 2.746 -4.495 262 1HD1 ILE 34 1HD1 ILE 34 4.368 0.623 -1.571 263 2HD1 ILE 34 2HD1 ILE 34 5.476 -0.678 -2.011 264 3HD1 ILE 34 3HD1 ILE 34 3.859 -1.055 -1.416 265 HA PRO 35 HA PRO 35 5.309 3.274 -8.720 266 1HB PRO 35 2HB PRO 35 3.496 5.253 -8.862 267 2HB PRO 35 1HB PRO 35 3.186 3.673 -9.597 268 1HG PRO 35 2HG PRO 35 2.248 4.742 -6.951 269 2HG PRO 35 1HG PRO 35 1.312 3.895 -8.196 270 1HD PRO 35 2HD PRO 35 2.317 2.652 -5.986 271 2HD PRO 35 1HD PRO 35 2.095 1.819 -7.537 272 H GLU 36 H GLU 36 7.112 4.040 -7.620 273 HA GLU 36 HA GLU 36 7.100 5.563 -5.268 274 1HB GLU 36 2HB GLU 36 9.108 4.455 -6.287 275 2HB GLU 36 1HB GLU 36 9.157 5.741 -7.488 276 1HG GLU 36 2HG GLU 36 9.484 7.391 -5.699 277 2HG GLU 36 1HG GLU 36 9.456 6.092 -4.507 278 H ASP 37 H ASP 37 6.337 6.429 -8.491 279 HA ASP 37 HA ASP 37 6.582 9.187 -8.562 280 1HB ASP 37 2HB ASP 37 4.187 7.651 -9.607 281 2HB ASP 37 1HB ASP 37 4.871 9.143 -10.250 282 H THR 38 H THR 38 3.989 7.203 -7.163 283 HA THR 38 HA THR 38 2.735 9.566 -5.950 284 HB THR 38 HB THR 38 0.869 8.122 -5.372 285 HG1 THR 38 HG1 THR 38 0.920 5.900 -5.767 286 1HG2 THR 38 1HG2 THR 38 0.859 8.993 -7.647 287 2HG2 THR 38 2HG2 THR 38 0.150 7.378 -7.612 288 3HG2 THR 38 3HG2 THR 38 1.797 7.605 -8.202 289 H GLY 39 H GLY 39 3.740 6.289 -4.959 290 1HA GLY 39 2HA GLY 39 5.278 6.116 -3.012 291 2HA GLY 39 1HA GLY 39 4.272 7.331 -2.234 292 H TRP 40 H TRP 40 2.250 5.353 -3.967 293 HA TRP 40 HA TRP 40 1.927 3.200 -2.087 294 1HB TRP 40 2HB TRP 40 -0.365 3.948 -1.324 295 2HB TRP 40 1HB TRP 40 0.962 4.918 -0.690 296 HD1 TRP 40 HD TRP 40 1.062 7.462 -1.380 297 HE1 TRP 40 HE1 TRP 40 -0.566 9.026 -2.607 298 HE3 TRP 40 HE3 TRP 40 -2.168 3.965 -3.260 299 HZ2 TRP 40 HZ2 TRP 40 -2.904 8.813 -4.165 300 HZ3 TRP 40 HZ3 TRP 40 -4.072 4.733 -4.613 301 HH2 TRP 40 HH TRP 40 -4.430 7.108 -5.056 302 H VAL 41 H VAL 41 0.135 1.746 -2.671 303 HA VAL 41 HA VAL 41 -1.381 2.413 -5.084 304 HB VAL 41 HB VAL 41 0.627 1.279 -5.964 305 1HG1 VAL 41 1HG1 VAL 41 1.085 -1.068 -5.477 306 2HG1 VAL 41 2HG1 VAL 41 -0.242 -1.096 -4.311 307 3HG1 VAL 41 3HG1 VAL 41 1.177 -0.093 -4.009 308 1HG2 VAL 41 1HG2 VAL 41 -1.882 -0.397 -6.173 309 2HG2 VAL 41 2HG2 VAL 41 -0.513 -0.448 -7.288 310 3HG2 VAL 41 3HG2 VAL 41 -1.490 1.016 -7.151 311 H GLU 42 H GLU 42 -3.456 1.736 -4.890 312 HA GLU 42 HA GLU 42 -4.145 -0.003 -2.645 313 1HB GLU 42 2HB GLU 42 -6.515 0.622 -3.235 314 2HB GLU 42 1HB GLU 42 -5.480 1.962 -2.760 315 1HG GLU 42 2HG GLU 42 -5.194 2.575 -5.111 316 2HG GLU 42 1HG GLU 42 -6.226 1.226 -5.588 317 H CYS 43 H CYS 43 -5.135 -1.984 -2.808 318 HA CYS 43 HA CYS 43 -4.503 -3.511 -5.131 319 1HB CYS 43 2HB CYS 43 -4.417 -4.516 -2.912 320 2HB CYS 43 1HB CYS 43 -6.142 -4.244 -2.696 321 HG CYS 43 HG CYS 43 -4.778 -6.933 -3.696 322 HA PRO 44 HA PRO 44 -8.288 -2.723 -7.403 323 1HB PRO 44 2HB PRO 44 -7.866 -4.515 -9.414 324 2HB PRO 44 1HB PRO 44 -7.030 -2.961 -9.318 325 1HG PRO 44 2HG PRO 44 -6.064 -5.680 -8.501 326 2HG PRO 44 1HG PRO 44 -5.203 -4.406 -9.385 327 1HD PRO 44 2HD PRO 44 -4.830 -4.839 -6.739 328 2HD PRO 44 1HD PRO 44 -4.721 -3.219 -7.461 329 H TYR 45 H TYR 45 -7.313 -5.922 -6.296 330 HA TYR 45 HA TYR 45 -9.887 -7.134 -6.779 331 1HB TYR 45 2HB TYR 45 -7.534 -8.092 -5.124 332 2HB TYR 45 1HB TYR 45 -8.983 -9.036 -5.432 333 HD1 TYR 45 HD2 TYR 45 -9.468 -9.843 -7.737 334 HD2 TYR 45 HD1 TYR 45 -5.791 -7.925 -6.766 335 HE1 TYR 45 HE2 TYR 45 -8.455 -10.762 -9.778 336 HE2 TYR 45 HE1 TYR 45 -4.768 -8.846 -8.807 337 HH TYR 45 HH TYR 45 -6.596 -10.316 -11.292 338 H CYS 46 H CYS 46 -8.400 -7.463 -3.631 339 HA CYS 46 HA CYS 46 -10.041 -5.683 -2.175 340 1HB CYS 46 2HB CYS 46 -11.855 -7.208 -2.805 341 2HB CYS 46 1HB CYS 46 -10.948 -8.580 -2.176 342 HG CYS 46 HG CYS 46 -11.162 -7.888 0.471 343 H ASP 47 H ASP 47 -7.902 -5.373 -1.360 344 HA ASP 47 HA ASP 47 -7.166 -7.274 0.758 345 1HB ASP 47 2HB ASP 47 -5.760 -7.731 -1.236 346 2HB ASP 47 1HB ASP 47 -5.207 -6.065 -1.220 347 H CYS 48 H CYS 48 -5.080 -4.633 -0.124 348 HA CYS 48 HA CYS 48 -6.310 -2.726 1.688 349 1HB CYS 48 2HB CYS 48 -3.590 -3.941 2.241 350 2HB CYS 48 1HB CYS 48 -4.147 -2.444 2.970 351 HG CYS 48 HG CYS 48 -6.476 -4.617 3.556 352 H LYS 49 H LYS 49 -4.360 -0.862 1.934 353 HA LYS 49 HA LYS 49 -3.534 -0.271 -0.841 354 1HB LYS 49 2HB LYS 49 -5.148 1.323 0.059 355 2HB LYS 49 1HB LYS 49 -4.124 1.612 1.455 356 1HG LYS 49 2HG LYS 49 -2.512 2.760 0.167 357 2HG LYS 49 1HG LYS 49 -3.213 2.193 -1.352 358 1HD LYS 49 2HD LYS 49 -3.757 4.570 -0.854 359 2HD LYS 49 1HD LYS 49 -5.184 3.548 -1.016 360 1HE LYS 49 2HE LYS 49 -5.281 3.374 1.463 361 2HE LYS 49 1HE LYS 49 -3.931 4.503 1.561 362 1HZ LYS 49 1HZ LYS 49 -6.563 5.099 0.312 363 2HZ LYS 49 2HZ LYS 49 -5.282 6.185 0.520 364 3HZ LYS 49 3HZ LYS 49 -6.092 5.575 1.867 365 H TYR 50 H TYR 50 -1.413 -0.431 -1.230 366 HA TYR 50 HA TYR 50 0.375 -0.992 0.977 367 1HB TYR 50 2HB TYR 50 0.968 -0.995 -2.000 368 2HB TYR 50 1HB TYR 50 1.915 -1.766 -0.728 369 HD1 TYR 50 HD1 TYR 50 1.097 -3.822 0.355 370 HD2 TYR 50 HD2 TYR 50 -1.066 -2.020 -2.839 371 HE1 TYR 50 HE1 TYR 50 -0.221 -5.879 0.090 372 HE2 TYR 50 HE2 TYR 50 -2.389 -4.073 -3.106 373 HH TYR 50 HH TYR 50 -2.425 -6.539 -0.803 374 H VAL 51 H VAL 51 1.503 0.573 1.953 375 HA VAL 51 HA VAL 51 2.110 3.038 0.446 376 HB VAL 51 HB VAL 51 1.825 2.677 3.439 377 1HG1 VAL 51 1HG1 VAL 51 3.465 4.403 2.939 378 2HG1 VAL 51 2HG1 VAL 51 1.982 5.141 3.542 379 3HG1 VAL 51 3HG1 VAL 51 2.348 5.177 1.816 380 1HG2 VAL 51 1HG2 VAL 51 -0.208 4.034 3.192 381 2HG2 VAL 51 2HG2 VAL 51 -0.314 2.537 2.268 382 3HG2 VAL 51 3HG2 VAL 51 0.018 4.059 1.443 383 H LEU 52 H LEU 52 4.139 3.445 -0.030 384 HA LEU 52 HA LEU 52 6.309 1.875 1.046 385 1HB LEU 52 2HB LEU 52 6.181 2.520 -1.348 386 2HB LEU 52 1HB LEU 52 6.349 4.203 -0.888 387 HG LEU 52 HG LEU 52 8.614 3.723 -0.006 388 1HD1 LEU 52 1HD1 LEU 52 8.145 0.964 -1.138 389 2HD1 LEU 52 2HD1 LEU 52 8.296 1.373 0.571 390 3HD1 LEU 52 3HD1 LEU 52 9.676 1.576 -0.508 391 1HD2 LEU 52 1HD2 LEU 52 8.155 2.880 -2.872 392 2HD2 LEU 52 2HD2 LEU 52 9.695 3.403 -2.190 393 3HD2 LEU 52 3HD2 LEU 52 8.345 4.533 -2.290 394 H LYS 53 H LYS 53 7.029 2.374 3.045 395 HA LYS 53 HA LYS 53 6.780 4.908 4.280 396 1HB LYS 53 2HB LYS 53 6.929 2.779 5.525 397 2HB LYS 53 1HB LYS 53 8.607 2.612 5.029 398 1HG LYS 53 2HG LYS 53 9.269 4.503 6.330 399 2HG LYS 53 1HG LYS 53 7.589 4.938 6.653 400 1HD LYS 53 2HD LYS 53 8.610 3.870 8.600 401 2HD LYS 53 1HD LYS 53 7.302 2.882 7.952 402 1HE LYS 53 2HE LYS 53 9.190 1.489 8.549 403 2HE LYS 53 1HE LYS 53 8.958 1.476 6.802 404 1HZ LYS 53 1HZ LYS 53 10.747 3.097 6.602 405 2HZ LYS 53 2HZ LYS 53 11.283 1.690 7.369 406 3HZ LYS 53 3HZ LYS 53 10.974 3.082 8.276 407 H GLY 54 H GLY 54 8.384 6.468 4.843 408 1HA GLY 54 2HA GLY 54 10.364 7.674 4.519 409 2HA GLY 54 1HA GLY 54 10.951 6.397 3.464 410 H SER 55 H SER 55 7.840 7.251 2.599 411 HA SER 55 HA SER 55 8.800 9.003 0.423 412 1HB SER 55 2HB SER 55 7.865 7.014 -0.517 413 2HB SER 55 1HB SER 55 6.479 7.065 0.572 414 HG SER 55 HG SER 55 6.754 8.182 -1.854 415 H LYS 56 H LYS 56 6.976 10.470 -0.457 416 HA LYS 56 HA LYS 56 6.092 12.246 1.550 417 1HB LYS 56 2HB LYS 56 4.758 13.320 -0.247 418 2HB LYS 56 1HB LYS 56 6.433 13.041 -0.701 419 1HG LYS 56 2HG LYS 56 5.759 11.075 -1.999 420 2HG LYS 56 1HG LYS 56 4.076 11.352 -1.537 421 1HD LYS 56 2HD LYS 56 4.097 13.509 -2.677 422 2HD LYS 56 1HD LYS 56 5.802 13.300 -3.080 423 1HE LYS 56 2HE LYS 56 3.522 11.565 -4.038 424 2HE LYS 56 1HE LYS 56 4.371 12.783 -4.991 425 1HZ LYS 56 1HZ LYS 56 5.531 10.280 -3.883 426 2HZ LYS 56 2HZ LYS 56 6.421 11.479 -4.680 427 3HZ LYS 56 3HZ LYS 56 5.230 10.623 -5.513 428 H ALA 57 H ALA 57 4.716 9.312 0.373 429 HA ALA 57 HA ALA 57 2.023 9.751 1.261 430 1HB ALA 57 1HB ALA 57 2.588 8.061 -0.429 431 2HB ALA 57 2HB ALA 57 1.757 7.339 0.949 432 3HB ALA 57 3HB ALA 57 3.501 7.155 0.778 433 H ASP 58 H ASP 58 4.986 8.794 2.767 434 HA ASP 58 HA ASP 58 3.675 8.054 5.279 435 1HB ASP 58 2HB ASP 58 5.480 6.618 4.572 436 2HB ASP 58 1HB ASP 58 6.549 7.991 4.332 437 H ALA 59 H ALA 59 5.193 10.700 3.725 438 HA ALA 59 HA ALA 59 5.606 12.855 4.299 439 1HB ALA 59 1HB ALA 59 4.342 12.208 6.969 440 2HB ALA 59 2HB ALA 59 3.488 12.814 5.550 441 3HB ALA 59 3HB ALA 59 4.703 13.816 6.344 442 H LEU 60 H LEU 60 7.745 13.041 4.302 443 HA LEU 60 HA LEU 60 9.603 11.558 5.646 444 1HB LEU 60 2HB LEU 60 9.887 14.439 4.786 445 2HB LEU 60 1HB LEU 60 11.221 13.369 5.178 446 HG LEU 60 HG LEU 60 9.283 13.031 2.882 447 1HD1 LEU 60 1HD1 LEU 60 12.229 13.683 2.876 448 2HD1 LEU 60 2HD1 LEU 60 10.923 14.821 2.546 449 3HD1 LEU 60 3HD1 LEU 60 11.201 13.461 1.458 450 1HD2 LEU 60 1HD2 LEU 60 9.925 10.859 3.773 451 2HD2 LEU 60 2HD2 LEU 60 11.630 11.314 3.706 452 3HD2 LEU 60 3HD2 LEU 60 10.707 11.137 2.215 453 H GLU 61 H GLU 61 11.048 11.950 7.374 454 HA GLU 61 HA GLU 61 11.514 12.247 9.561 455 1HB GLU 61 2HB GLU 61 9.594 14.587 9.446 456 2HB GLU 61 1HB GLU 61 10.639 14.201 10.806 457 1HG GLU 61 2HG GLU 61 11.526 14.988 8.034 458 2HG GLU 61 1HG GLU 61 11.590 15.988 9.483 459 H HIS 62 H HIS 62 8.143 13.343 9.873 460 HA HIS 62 HA HIS 62 6.345 12.446 10.960 461 1HB HIS 62 2HB HIS 62 6.636 10.981 8.875 462 2HB HIS 62 1HB HIS 62 7.330 9.774 9.943 463 HD1 HIS 62 HD1 HIS 62 4.931 8.864 8.489 464 HD2 HIS 62 HD2 HIS 62 4.618 10.935 12.086 465 HE1 HIS 62 HE1 HIS 62 2.679 8.271 9.419 466 HE2 HIS 62 HE2 HIS 62 2.447 9.663 11.500 467 H HIS 63 H HIS 63 8.861 12.590 12.487 468 HA HIS 63 HA HIS 63 9.678 12.082 14.526 469 1HB HIS 63 2HB HIS 63 7.304 12.402 15.183 470 2HB HIS 63 1HB HIS 63 7.033 10.677 14.963 471 HD1 HIS 63 HD1 HIS 63 7.425 9.241 16.959 472 HD2 HIS 63 HD2 HIS 63 9.249 12.954 17.335 473 HE1 HIS 63 HE1 HIS 63 8.332 9.310 19.298 474 HE2 HIS 63 HE2 HIS 63 9.290 11.621 19.548 475 H HIS 64 H HIS 64 10.054 10.163 12.263 476 HA HIS 64 HA HIS 64 10.192 7.535 13.416 477 1HB HIS 64 2HB HIS 64 11.482 8.646 10.909 478 2HB HIS 64 1HB HIS 64 11.507 6.951 11.380 479 HD1 HIS 64 HD1 HIS 64 8.518 6.659 12.210 480 HD2 HIS 64 HD2 HIS 64 9.846 8.487 8.721 481 HE1 HIS 64 HE1 HIS 64 6.583 6.558 10.622 482 HE2 HIS 64 HE2 HIS 64 7.467 7.501 8.465 483 H HIS 65 H HIS 65 12.012 10.251 13.986 484 HA HIS 65 HA HIS 65 14.643 9.202 14.128 485 1HB HIS 65 2HB HIS 65 14.197 11.614 14.063 486 2HB HIS 65 1HB HIS 65 13.423 11.524 15.642 487 HD1 HIS 65 HD1 HIS 65 14.955 11.259 17.698 488 HD2 HIS 65 HD2 HIS 65 17.018 11.543 14.104 489 HE1 HIS 65 HE1 HIS 65 17.344 11.667 18.330 490 HE2 HIS 65 HE2 HIS 65 18.594 11.665 16.151 491 H HIS 66 H HIS 66 15.238 7.561 15.392 492 HA HIS 66 HA HIS 66 13.871 6.990 17.889 493 1HB HIS 66 2HB HIS 66 16.068 5.571 16.375 494 2HB HIS 66 1HB HIS 66 15.471 5.019 17.939 495 HD1 HIS 66 HD1 HIS 66 14.353 5.448 14.351 496 HD2 HIS 66 HD2 HIS 66 13.077 3.628 17.864 497 HE1 HIS 66 HE1 HIS 66 12.415 3.999 13.693 498 HE2 HIS 66 HE2 HIS 66 11.577 3.022 15.851 499 H HIS 67 H HIS 67 15.265 6.389 19.841 500 HA HIS 67 HA HIS 67 17.622 8.079 20.185 501 1HB HIS 67 2HB HIS 67 15.771 9.629 20.613 502 2HB HIS 67 1HB HIS 67 15.085 8.518 21.793 503 HD1 HIS 67 HD1 HIS 67 16.346 8.301 24.086 504 HD2 HIS 67 HD2 HIS 67 17.831 11.241 21.551 505 HE1 HIS 67 HE1 HIS 67 17.793 9.761 25.522 506 HE2 HIS 67 HE2 HIS 67 18.790 11.444 23.945 Start of MODEL 15 1 1H MET 1 1H MET 1 -18.005 13.091 5.304 2 2H MET 1 2H MET 1 -17.738 12.331 6.789 3 3H MET 1 3H MET 1 -18.157 11.413 5.433 4 HA MET 1 HA MET 1 -16.101 11.981 4.346 5 1HB MET 1 2HB MET 1 -15.833 14.200 5.366 6 2HB MET 1 1HB MET 1 -15.503 13.462 6.924 7 1HG MET 1 2HG MET 1 -13.793 13.022 4.490 8 2HG MET 1 1HG MET 1 -13.498 14.295 5.670 9 1HE MET 1 1HE MET 1 -11.369 12.034 4.805 10 2HE MET 1 2HE MET 1 -10.669 11.615 6.369 11 3HE MET 1 3HE MET 1 -10.987 13.304 5.972 12 H THR 2 H THR 2 -14.920 10.156 4.313 13 HA THR 2 HA THR 2 -14.267 8.828 6.876 14 HB THR 2 HB THR 2 -14.450 6.620 5.772 15 HG1 THR 2 HG1 THR 2 -15.243 6.425 3.723 16 1HG2 THR 2 1HG2 THR 2 -17.000 8.244 5.597 17 2HG2 THR 2 2HG2 THR 2 -16.366 7.479 7.055 18 3HG2 THR 2 3HG2 THR 2 -16.893 6.485 5.698 19 H ILE 3 H ILE 3 -12.248 7.849 7.018 20 HA ILE 3 HA ILE 3 -10.197 8.753 5.218 21 HB ILE 3 HB ILE 3 -10.035 6.698 7.445 22 1HG1 ILE 3 2HG1 ILE 3 -9.404 9.666 7.462 23 2HG1 ILE 3 1HG1 ILE 3 -10.796 8.909 8.228 24 1HG2 ILE 3 1HG2 ILE 3 -7.827 8.226 6.051 25 2HG2 ILE 3 2HG2 ILE 3 -8.168 6.507 5.870 26 3HG2 ILE 3 3HG2 ILE 3 -7.620 7.136 7.423 27 1HD1 ILE 3 1HD1 ILE 3 -7.911 8.444 8.961 28 2HD1 ILE 3 2HD1 ILE 3 -9.309 7.693 9.733 29 3HD1 ILE 3 3HD1 ILE 3 -9.069 9.436 9.851 30 H GLN 4 H GLN 4 -12.219 5.977 5.441 31 HA GLN 4 HA GLN 4 -12.483 4.096 4.221 32 1HB GLN 4 2HB GLN 4 -10.630 5.485 2.269 33 2HB GLN 4 1HB GLN 4 -11.523 4.011 1.917 34 1HG GLN 4 2HG GLN 4 -13.632 5.209 2.205 35 2HG GLN 4 1HG GLN 4 -12.748 6.683 2.598 36 1HE2 GLN 4 1HE2 GLN 4 -10.686 6.216 0.585 37 2HE2 GLN 4 2HE2 GLN 4 -11.424 6.541 -0.939 38 H ALA 5 H ALA 5 -9.195 4.558 3.047 39 HA ALA 5 HA ALA 5 -7.345 3.231 3.132 40 1HB ALA 5 1HB ALA 5 -6.430 2.957 5.355 41 2HB ALA 5 2HB ALA 5 -8.017 3.230 6.071 42 3HB ALA 5 3HB ALA 5 -7.203 4.536 5.206 43 HA PRO 6 HA PRO 6 -9.502 -0.921 3.248 44 1HB PRO 6 2HB PRO 6 -7.953 -1.270 0.745 45 2HB PRO 6 1HB PRO 6 -9.671 -1.552 1.052 46 1HG PRO 6 2HG PRO 6 -8.838 0.531 -0.417 47 2HG PRO 6 1HG PRO 6 -10.242 0.657 0.662 48 1HD PRO 6 2HD PRO 6 -7.428 1.623 1.089 49 2HD PRO 6 1HD PRO 6 -8.967 2.431 1.470 50 H GLU 7 H GLU 7 -7.982 -1.088 5.096 51 HA GLU 7 HA GLU 7 -6.213 -1.877 6.258 52 1HB GLU 7 2HB GLU 7 -7.121 -3.932 4.879 53 2HB GLU 7 1HB GLU 7 -5.575 -3.805 4.054 54 1HG GLU 7 2HG GLU 7 -5.954 -4.171 7.026 55 2HG GLU 7 1HG GLU 7 -5.541 -5.436 5.879 56 H THR 8 H THR 8 -4.569 -0.488 6.462 57 HA THR 8 HA THR 8 -3.003 0.252 4.079 58 HB THR 8 HB THR 8 -3.242 1.680 6.742 59 HG1 THR 8 HG1 THR 8 -5.119 1.691 5.295 60 1HG2 THR 8 1HG2 THR 8 -1.076 2.122 5.698 61 2HG2 THR 8 2HG2 THR 8 -2.105 3.552 5.605 62 3HG2 THR 8 3HG2 THR 8 -1.872 2.537 4.178 63 H LYS 9 H LYS 9 -0.986 -0.452 3.828 64 HA LYS 9 HA LYS 9 0.582 -1.169 6.235 65 1HB LYS 9 2HB LYS 9 0.314 -2.606 3.610 66 2HB LYS 9 1HB LYS 9 1.818 -2.726 4.512 67 1HG LYS 9 2HG LYS 9 0.595 -3.607 6.442 68 2HG LYS 9 1HG LYS 9 -0.913 -3.492 5.536 69 1HD LYS 9 2HD LYS 9 -0.203 -5.153 3.979 70 2HD LYS 9 1HD LYS 9 1.450 -5.124 4.600 71 1HE LYS 9 2HE LYS 9 0.135 -7.097 5.352 72 2HE LYS 9 1HE LYS 9 0.745 -6.112 6.679 73 1HZ LYS 9 1HZ LYS 9 -1.421 -5.124 6.931 74 2HZ LYS 9 2HZ LYS 9 -1.569 -6.807 6.995 75 3HZ LYS 9 3HZ LYS 9 -2.019 -5.972 5.597 76 H ILE 10 H ILE 10 2.011 0.422 6.519 77 HA ILE 10 HA ILE 10 3.186 1.841 4.277 78 HB ILE 10 HB ILE 10 3.991 2.093 7.186 79 1HG1 ILE 10 2HG1 ILE 10 1.750 3.557 5.757 80 2HG1 ILE 10 1HG1 ILE 10 1.535 2.330 7.001 81 1HG2 ILE 10 1HG2 ILE 10 5.461 3.189 5.575 82 2HG2 ILE 10 2HG2 ILE 10 4.592 4.386 6.530 83 3HG2 ILE 10 3HG2 ILE 10 4.089 4.042 4.874 84 1HD1 ILE 10 1HD1 ILE 10 2.869 5.003 7.374 85 2HD1 ILE 10 2HD1 ILE 10 2.638 3.776 8.620 86 3HD1 ILE 10 3HD1 ILE 10 1.240 4.567 7.894 87 H VAL 11 H VAL 11 4.258 0.061 3.245 88 HA VAL 11 HA VAL 11 6.266 -1.439 4.770 89 HB VAL 11 HB VAL 11 5.584 -1.877 1.868 90 1HG1 VAL 11 1HG1 VAL 11 6.611 -3.749 4.002 91 2HG1 VAL 11 2HG1 VAL 11 7.564 -3.022 2.713 92 3HG1 VAL 11 3HG1 VAL 11 6.291 -4.172 2.320 93 1HG2 VAL 11 1HG2 VAL 11 3.467 -1.899 3.078 94 2HG2 VAL 11 2HG2 VAL 11 4.129 -3.043 4.245 95 3HG2 VAL 11 3HG2 VAL 11 3.903 -3.528 2.565 96 H ASP 12 H ASP 12 8.441 -1.641 4.075 97 HA ASP 12 HA ASP 12 9.523 0.858 3.134 98 1HB ASP 12 2HB ASP 12 10.907 -1.690 4.016 99 2HB ASP 12 1HB ASP 12 11.715 -0.161 3.685 100 H LYS 13 H LYS 13 8.826 -2.225 1.745 101 HA LYS 13 HA LYS 13 10.380 -1.535 -0.654 102 1HB LYS 13 2HB LYS 13 10.154 -3.912 -1.318 103 2HB LYS 13 1HB LYS 13 11.004 -3.704 0.207 104 1HG LYS 13 2HG LYS 13 9.071 -4.401 1.451 105 2HG LYS 13 1HG LYS 13 8.082 -4.429 -0.007 106 1HD LYS 13 2HD LYS 13 8.773 -6.691 0.667 107 2HD LYS 13 1HD LYS 13 9.426 -6.256 -0.913 108 1HE LYS 13 2HE LYS 13 11.117 -7.388 0.415 109 2HE LYS 13 1HE LYS 13 11.583 -5.708 0.151 110 1HZ LYS 13 1HZ LYS 13 10.845 -5.177 2.370 111 2HZ LYS 13 2HZ LYS 13 11.959 -6.445 2.439 112 3HZ LYS 13 3HZ LYS 13 10.310 -6.759 2.620 113 H SER 14 H SER 14 9.414 -1.659 -2.721 114 HA SER 14 HA SER 14 6.643 -0.827 -2.734 115 1HB SER 14 2HB SER 14 7.029 -0.449 -5.163 116 2HB SER 14 1HB SER 14 8.210 0.361 -4.152 117 HG SER 14 HG SER 14 9.634 -0.660 -5.318 118 H ARG 15 H ARG 15 8.480 -3.547 -4.083 119 HA ARG 15 HA ARG 15 6.187 -4.628 -5.444 120 1HB ARG 15 2HB ARG 15 8.931 -5.815 -4.979 121 2HB ARG 15 1HB ARG 15 7.706 -6.473 -6.062 122 1HG ARG 15 2HG ARG 15 7.804 -4.490 -7.442 123 2HG ARG 15 1HG ARG 15 8.924 -3.727 -6.316 124 1HD ARG 15 2HD ARG 15 10.573 -5.496 -6.789 125 2HD ARG 15 1HD ARG 15 9.453 -6.220 -7.942 126 HE ARG 15 HE ARG 15 10.474 -3.480 -8.285 127 1HH1 ARG 15 1HH1 ARG 15 9.914 -6.652 -9.510 128 2HH1 ARG 15 2HH1 ARG 15 10.461 -6.242 -11.100 129 1HH2 ARG 15 1HH2 ARG 15 11.171 -2.972 -10.312 130 2HH2 ARG 15 2HH2 ARG 15 11.167 -4.180 -11.553 131 H VAL 16 H VAL 16 4.653 -5.043 -3.905 132 HA VAL 16 HA VAL 16 5.266 -7.135 -1.905 133 HB VAL 16 HB VAL 16 2.961 -5.169 -1.891 134 1HG1 VAL 16 1HG1 VAL 16 2.579 -5.953 0.400 135 2HG1 VAL 16 2HG1 VAL 16 3.895 -7.113 0.227 136 3HG1 VAL 16 3HG1 VAL 16 2.443 -7.278 -0.758 137 1HG2 VAL 16 1HG2 VAL 16 4.160 -4.074 -0.032 138 2HG2 VAL 16 2HG2 VAL 16 5.068 -4.005 -1.540 139 3HG2 VAL 16 3HG2 VAL 16 5.527 -5.161 -0.292 140 H ALA 17 H ALA 17 4.500 -9.108 -2.338 141 HA ALA 17 HA ALA 17 2.351 -9.452 -4.302 142 1HB ALA 17 1HB ALA 17 3.037 -11.785 -4.383 143 2HB ALA 17 2HB ALA 17 4.171 -11.512 -3.058 144 3HB ALA 17 3HB ALA 17 4.430 -10.723 -4.613 145 H CYS 18 H CYS 18 0.605 -10.966 -3.909 146 HA CYS 18 HA CYS 18 0.075 -11.743 -1.142 147 1HB CYS 18 2HB CYS 18 -0.902 -9.500 -1.277 148 2HB CYS 18 1HB CYS 18 -1.811 -9.963 -2.712 149 HG CYS 18 HG CYS 18 -3.903 -10.484 -1.326 150 H ASP 19 H ASP 19 -1.125 -13.581 -0.974 151 HA ASP 19 HA ASP 19 -2.063 -14.831 -3.450 152 1HB ASP 19 2HB ASP 19 -2.404 -16.850 -1.940 153 2HB ASP 19 1HB ASP 19 -0.743 -16.311 -2.154 154 H GLY 20 H GLY 20 -3.421 -14.420 -0.136 155 1HA GLY 20 2HA GLY 20 -5.701 -13.062 -0.751 156 2HA GLY 20 1HA GLY 20 -6.117 -14.726 -1.122 157 H GLY 21 H GLY 21 -7.645 -14.958 0.493 158 1HA GLY 21 2HA GLY 21 -6.594 -15.004 3.259 159 2HA GLY 21 1HA GLY 21 -8.136 -14.245 2.898 160 H GLU 22 H GLU 22 -9.940 -15.527 2.448 161 HA GLU 22 HA GLU 22 -9.967 -18.148 3.580 162 1HB GLU 22 2HB GLU 22 -12.075 -16.799 1.864 163 2HB GLU 22 1HB GLU 22 -12.320 -18.185 2.915 164 1HG GLU 22 2HG GLU 22 -11.529 -15.426 3.840 165 2HG GLU 22 1HG GLU 22 -13.163 -16.084 3.881 166 H GLY 23 H GLY 23 -10.558 -20.139 2.475 167 1HA GLY 23 2HA GLY 23 -9.032 -20.946 0.369 168 2HA GLY 23 1HA GLY 23 -10.575 -21.683 0.761 169 H ALA 24 H ALA 24 -12.370 -19.721 0.065 170 HA ALA 24 HA ALA 24 -12.405 -19.884 -2.798 171 1HB ALA 24 1HB ALA 24 -14.532 -18.698 -2.635 172 2HB ALA 24 2HB ALA 24 -14.212 -18.341 -0.936 173 3HB ALA 24 3HB ALA 24 -14.448 -20.009 -1.457 174 H LEU 25 H LEU 25 -11.275 -17.502 -0.549 175 HA LEU 25 HA LEU 25 -11.305 -15.347 -2.535 176 1HB LEU 25 2HB LEU 25 -10.447 -15.334 0.363 177 2HB LEU 25 1HB LEU 25 -10.528 -13.923 -0.675 178 HG LEU 25 HG LEU 25 -12.868 -15.610 0.233 179 1HD1 LEU 25 1HD1 LEU 25 -12.100 -12.774 0.930 180 2HD1 LEU 25 2HD1 LEU 25 -11.948 -14.178 1.989 181 3HD1 LEU 25 3HD1 LEU 25 -13.545 -13.629 1.478 182 1HD2 LEU 25 1HD2 LEU 25 -12.824 -13.156 -1.531 183 2HD2 LEU 25 2HD2 LEU 25 -14.272 -13.915 -0.867 184 3HD2 LEU 25 3HD2 LEU 25 -13.267 -14.792 -2.021 185 H GLY 26 H GLY 26 -9.430 -17.818 -2.446 186 1HA GLY 26 2HA GLY 26 -6.796 -16.693 -2.144 187 2HA GLY 26 1HA GLY 26 -7.190 -18.279 -2.784 188 H HIS 27 H HIS 27 -6.250 -15.096 -3.550 189 HA HIS 27 HA HIS 27 -6.964 -15.167 -6.349 190 1HB HIS 27 2HB HIS 27 -5.010 -13.331 -4.919 191 2HB HIS 27 1HB HIS 27 -5.696 -13.081 -6.524 192 HD1 HIS 27 HD1 HIS 27 -6.022 -11.472 -3.566 193 HD2 HIS 27 HD2 HIS 27 -8.845 -13.455 -5.893 194 HE1 HIS 27 HE1 HIS 27 -8.246 -10.524 -2.889 195 HE2 HIS 27 HE2 HIS 27 -9.936 -11.841 -4.199 196 HA PRO 28 HA PRO 28 -3.498 -17.512 -7.814 197 1HB PRO 28 2HB PRO 28 -3.522 -15.987 -10.329 198 2HB PRO 28 1HB PRO 28 -3.961 -17.671 -10.038 199 1HG PRO 28 2HG PRO 28 -5.807 -15.801 -10.642 200 2HG PRO 28 1HG PRO 28 -6.160 -17.154 -9.548 201 1HD PRO 28 2HD PRO 28 -5.471 -14.306 -8.872 202 2HD PRO 28 1HD PRO 28 -6.735 -15.350 -8.184 203 H ARG 29 H ARG 29 -2.498 -15.414 -6.201 204 HA ARG 29 HA ARG 29 -0.625 -14.423 -5.649 205 1HB ARG 29 2HB ARG 29 0.276 -16.562 -6.747 206 2HB ARG 29 1HB ARG 29 0.689 -15.517 -8.101 207 1HG ARG 29 2HG ARG 29 2.601 -15.688 -6.701 208 2HG ARG 29 1HG ARG 29 1.947 -14.066 -6.500 209 1HD ARG 29 2HD ARG 29 2.430 -14.841 -4.319 210 2HD ARG 29 1HD ARG 29 0.694 -14.959 -4.491 211 HE ARG 29 HE ARG 29 1.241 -17.401 -5.089 212 1HH1 ARG 29 1HH1 ARG 29 2.967 -15.516 -2.767 213 2HH1 ARG 29 2HH1 ARG 29 3.408 -16.894 -1.821 214 1HH2 ARG 29 1HH2 ARG 29 1.816 -19.147 -3.868 215 2HH2 ARG 29 2HH2 ARG 29 2.789 -18.937 -2.455 216 H VAL 30 H VAL 30 -1.350 -12.423 -5.898 217 HA VAL 30 HA VAL 30 -0.834 -10.995 -8.420 218 HB VAL 30 HB VAL 30 -2.092 -9.104 -7.401 219 1HG1 VAL 30 1HG1 VAL 30 -3.531 -11.765 -7.430 220 2HG1 VAL 30 2HG1 VAL 30 -3.244 -10.713 -8.816 221 3HG1 VAL 30 3HG1 VAL 30 -4.308 -10.181 -7.514 222 1HG2 VAL 30 1HG2 VAL 30 -3.376 -9.479 -5.338 223 2HG2 VAL 30 2HG2 VAL 30 -1.642 -9.562 -5.036 224 3HG2 VAL 30 3HG2 VAL 30 -2.592 -11.045 -5.130 225 H TRP 31 H TRP 31 0.930 -9.792 -8.686 226 HA TRP 31 HA TRP 31 2.513 -8.999 -6.328 227 1HB TRP 31 2HB TRP 31 3.276 -9.364 -9.232 228 2HB TRP 31 1HB TRP 31 4.353 -8.641 -8.041 229 HD1 TRP 31 HD TRP 31 2.458 -12.007 -8.554 230 HE1 TRP 31 HE1 TRP 31 3.912 -13.887 -7.550 231 HE3 TRP 31 HE3 TRP 31 6.266 -9.167 -6.653 232 HZ2 TRP 31 HZ2 TRP 31 6.344 -14.128 -6.149 233 HZ3 TRP 31 HZ3 TRP 31 8.121 -10.305 -5.500 234 HH2 TRP 31 HH TRP 31 8.158 -12.730 -5.252 235 H LEU 32 H LEU 32 2.210 -6.960 -5.657 236 HA LEU 32 HA LEU 32 1.306 -4.936 -7.589 237 1HB LEU 32 2HB LEU 32 1.274 -4.936 -4.565 238 2HB LEU 32 1HB LEU 32 0.762 -3.584 -5.554 239 HG LEU 32 HG LEU 32 -0.968 -5.164 -6.580 240 1HD1 LEU 32 1HD1 LEU 32 -1.630 -7.089 -5.233 241 2HD1 LEU 32 2HD1 LEU 32 -0.258 -6.821 -4.158 242 3HD1 LEU 32 3HD1 LEU 32 0.014 -7.274 -5.842 243 1HD2 LEU 32 1HD2 LEU 32 -2.519 -4.858 -4.692 244 2HD2 LEU 32 2HD2 LEU 32 -1.581 -3.407 -5.035 245 3HD2 LEU 32 3HD2 LEU 32 -1.153 -4.428 -3.660 246 H GLN 33 H GLN 33 2.575 -3.381 -8.281 247 HA GLN 33 HA GLN 33 5.145 -2.800 -6.940 248 1HB GLN 33 2HB GLN 33 5.412 -3.412 -9.249 249 2HB GLN 33 1HB GLN 33 4.119 -2.336 -9.753 250 1HG GLN 33 2HG GLN 33 6.179 -1.357 -10.401 251 2HG GLN 33 1HG GLN 33 5.544 -0.408 -9.064 252 1HE2 GLN 33 1HE2 GLN 33 6.652 -0.372 -7.141 253 2HE2 GLN 33 2HE2 GLN 33 8.232 -1.044 -6.950 254 H ILE 34 H ILE 34 4.886 -1.219 -5.477 255 HA ILE 34 HA ILE 34 3.016 0.910 -5.672 256 HB ILE 34 HB ILE 34 5.548 0.740 -4.023 257 1HG1 ILE 34 2HG1 ILE 34 2.671 0.219 -3.226 258 2HG1 ILE 34 1HG1 ILE 34 3.868 -1.031 -3.529 259 1HG2 ILE 34 1HG2 ILE 34 4.495 2.505 -2.631 260 2HG2 ILE 34 2HG2 ILE 34 3.231 2.664 -3.845 261 3HG2 ILE 34 3HG2 ILE 34 4.903 3.049 -4.255 262 1HD1 ILE 34 1HD1 ILE 34 3.967 1.039 -1.346 263 2HD1 ILE 34 2HD1 ILE 34 5.206 -0.177 -1.659 264 3HD1 ILE 34 3HD1 ILE 34 3.590 -0.675 -1.159 265 HA PRO 35 HA PRO 35 5.472 3.360 -8.559 266 1HB PRO 35 2HB PRO 35 3.676 5.332 -8.973 267 2HB PRO 35 1HB PRO 35 3.478 3.722 -9.679 268 1HG PRO 35 2HG PRO 35 2.173 4.905 -7.259 269 2HG PRO 35 1HG PRO 35 1.463 3.898 -8.532 270 1HD PRO 35 2HD PRO 35 2.247 2.942 -6.075 271 2HD PRO 35 1HD PRO 35 2.164 1.948 -7.538 272 H GLU 36 H GLU 36 7.144 4.153 -7.365 273 HA GLU 36 HA GLU 36 7.170 5.715 -5.109 274 1HB GLU 36 2HB GLU 36 9.425 6.404 -5.733 275 2HB GLU 36 1HB GLU 36 9.176 4.705 -6.100 276 1HG GLU 36 2HG GLU 36 9.119 6.970 -8.095 277 2HG GLU 36 1HG GLU 36 10.444 5.839 -7.851 278 H ASP 37 H ASP 37 6.484 6.735 -8.363 279 HA ASP 37 HA ASP 37 6.758 9.471 -8.288 280 1HB ASP 37 2HB ASP 37 6.060 8.206 -10.268 281 2HB ASP 37 1HB ASP 37 4.502 7.874 -9.523 282 H THR 38 H THR 38 3.976 7.588 -7.064 283 HA THR 38 HA THR 38 2.900 10.046 -5.837 284 HB THR 38 HB THR 38 1.338 8.794 -7.314 285 HG1 THR 38 HG1 THR 38 -0.388 8.977 -5.899 286 1HG2 THR 38 1HG2 THR 38 0.384 6.686 -6.613 287 2HG2 THR 38 2HG2 THR 38 1.404 6.670 -5.178 288 3HG2 THR 38 3HG2 THR 38 2.134 6.507 -6.775 289 H GLY 39 H GLY 39 3.967 6.758 -5.059 290 1HA GLY 39 2HA GLY 39 5.164 6.410 -3.007 291 2HA GLY 39 1HA GLY 39 4.171 7.636 -2.249 292 H TRP 40 H TRP 40 2.173 5.586 -4.038 293 HA TRP 40 HA TRP 40 1.812 3.583 -1.984 294 1HB TRP 40 2HB TRP 40 -0.502 4.267 -1.413 295 2HB TRP 40 1HB TRP 40 0.686 5.465 -0.917 296 HD1 TRP 40 HD TRP 40 0.764 7.779 -2.372 297 HE1 TRP 40 HE1 TRP 40 -1.065 8.955 -3.737 298 HE3 TRP 40 HE3 TRP 40 -2.500 3.874 -2.900 299 HZ2 TRP 40 HZ2 TRP 40 -3.555 8.320 -4.901 300 HZ3 TRP 40 HZ3 TRP 40 -4.580 4.244 -4.162 301 HH2 TRP 40 HH TRP 40 -5.095 6.420 -5.142 302 H VAL 41 H VAL 41 0.035 2.047 -2.477 303 HA VAL 41 HA VAL 41 -1.236 2.280 -5.097 304 HB VAL 41 HB VAL 41 0.995 1.044 -5.395 305 1HG1 VAL 41 1HG1 VAL 41 1.077 -1.303 -4.753 306 2HG1 VAL 41 2HG1 VAL 41 -0.489 -1.156 -3.956 307 3HG1 VAL 41 3HG1 VAL 41 0.904 -0.273 -3.334 308 1HG2 VAL 41 1HG2 VAL 41 -1.534 -0.408 -6.185 309 2HG2 VAL 41 2HG2 VAL 41 0.051 -0.603 -6.934 310 3HG2 VAL 41 3HG2 VAL 41 -0.799 0.937 -7.054 311 H GLU 42 H GLU 42 -2.921 0.507 -5.366 312 HA GLU 42 HA GLU 42 -3.641 -0.845 -2.880 313 1HB GLU 42 2HB GLU 42 -6.064 -0.150 -3.230 314 2HB GLU 42 1HB GLU 42 -4.966 1.075 -2.615 315 1HG GLU 42 2HG GLU 42 -4.756 1.949 -4.951 316 2HG GLU 42 1HG GLU 42 -6.031 0.821 -5.420 317 H CYS 43 H CYS 43 -5.079 -2.610 -3.114 318 HA CYS 43 HA CYS 43 -4.339 -4.205 -5.347 319 1HB CYS 43 2HB CYS 43 -5.683 -5.947 -4.257 320 2HB CYS 43 1HB CYS 43 -4.639 -5.124 -3.099 321 HG CYS 43 HG CYS 43 -7.649 -3.718 -3.321 322 HA PRO 44 HA PRO 44 -7.768 -3.463 -8.126 323 1HB PRO 44 2HB PRO 44 -7.253 -6.172 -9.191 324 2HB PRO 44 1HB PRO 44 -7.132 -4.604 -9.997 325 1HG PRO 44 2HG PRO 44 -4.943 -6.024 -9.360 326 2HG PRO 44 1HG PRO 44 -4.957 -4.252 -9.282 327 1HD PRO 44 2HD PRO 44 -5.225 -6.244 -7.050 328 2HD PRO 44 1HD PRO 44 -4.272 -4.745 -7.114 329 H TYR 45 H TYR 45 -7.583 -6.416 -6.198 330 HA TYR 45 HA TYR 45 -10.409 -7.010 -6.691 331 1HB TYR 45 2HB TYR 45 -8.289 -8.556 -5.183 332 2HB TYR 45 1HB TYR 45 -9.958 -9.084 -5.372 333 HD1 TYR 45 HD2 TYR 45 -10.820 -9.332 -7.812 334 HD2 TYR 45 HD1 TYR 45 -6.688 -9.197 -6.774 335 HE1 TYR 45 HE2 TYR 45 -10.254 -10.423 -9.937 336 HE2 TYR 45 HE1 TYR 45 -6.119 -10.295 -8.899 337 HH TYR 45 HH TYR 45 -8.328 -10.621 -11.453 338 H CYS 46 H CYS 46 -8.668 -7.468 -3.623 339 HA CYS 46 HA CYS 46 -10.086 -5.438 -2.180 340 1HB CYS 46 2HB CYS 46 -11.933 -7.073 -2.575 341 2HB CYS 46 1HB CYS 46 -10.999 -8.291 -1.722 342 HG CYS 46 HG CYS 46 -10.990 -6.706 0.689 343 H ASP 47 H ASP 47 -7.410 -6.856 -2.509 344 HA ASP 47 HA ASP 47 -6.815 -8.303 -0.155 345 1HB ASP 47 2HB ASP 47 -4.874 -6.884 -1.991 346 2HB ASP 47 1HB ASP 47 -4.538 -8.269 -0.953 347 H CYS 48 H CYS 48 -5.120 -5.261 -1.030 348 HA CYS 48 HA CYS 48 -5.749 -3.978 1.468 349 1HB CYS 48 2HB CYS 48 -2.941 -5.041 1.070 350 2HB CYS 48 1HB CYS 48 -3.409 -3.904 2.330 351 HG CYS 48 HG CYS 48 -3.956 -5.706 4.056 352 H LYS 49 H LYS 49 -4.425 -1.961 1.805 353 HA LYS 49 HA LYS 49 -3.662 -0.676 -0.751 354 1HB LYS 49 2HB LYS 49 -5.583 0.309 0.542 355 2HB LYS 49 1HB LYS 49 -4.479 0.624 1.870 356 1HG LYS 49 2HG LYS 49 -3.140 2.047 0.247 357 2HG LYS 49 1HG LYS 49 -4.506 1.889 -0.864 358 1HD LYS 49 2HD LYS 49 -5.977 2.797 0.969 359 2HD LYS 49 1HD LYS 49 -4.512 3.127 1.896 360 1HE LYS 49 2HE LYS 49 -4.984 5.165 0.877 361 2HE LYS 49 1HE LYS 49 -3.758 4.464 -0.175 362 1HZ LYS 49 1HZ LYS 49 -5.552 5.402 -1.466 363 2HZ LYS 49 2HZ LYS 49 -6.692 4.453 -0.655 364 3HZ LYS 49 3HZ LYS 49 -5.547 3.720 -1.660 365 H TYR 50 H TYR 50 -1.480 -0.207 -0.999 366 HA TYR 50 HA TYR 50 0.202 -0.672 1.383 367 1HB TYR 50 2HB TYR 50 0.833 -1.176 -1.535 368 2HB TYR 50 1HB TYR 50 1.966 -1.407 -0.206 369 HD1 TYR 50 HD1 TYR 50 1.325 -3.100 1.617 370 HD2 TYR 50 HD2 TYR 50 -0.628 -2.906 -2.164 371 HE1 TYR 50 HE1 TYR 50 0.492 -5.386 1.937 372 HE2 TYR 50 HE2 TYR 50 -1.472 -5.195 -1.848 373 HH TYR 50 HH TYR 50 -0.892 -7.216 -0.564 374 H VAL 51 H VAL 51 1.066 1.099 2.189 375 HA VAL 51 HA VAL 51 1.754 3.368 0.446 376 HB VAL 51 HB VAL 51 1.768 3.154 3.472 377 1HG1 VAL 51 1HG1 VAL 51 3.394 4.803 2.677 378 2HG1 VAL 51 2HG1 VAL 51 2.032 5.588 3.476 379 3HG1 VAL 51 3HG1 VAL 51 2.139 5.587 1.715 380 1HG2 VAL 51 1HG2 VAL 51 -0.237 4.587 3.360 381 2HG2 VAL 51 2HG2 VAL 51 -0.485 3.033 2.565 382 3HG2 VAL 51 3HG2 VAL 51 -0.200 4.482 1.600 383 H LEU 52 H LEU 52 3.849 4.042 0.088 384 HA LEU 52 HA LEU 52 5.953 2.161 0.732 385 1HB LEU 52 2HB LEU 52 5.728 3.162 -1.520 386 2HB LEU 52 1HB LEU 52 6.100 4.734 -0.842 387 HG LEU 52 HG LEU 52 8.350 3.932 -0.216 388 1HD1 LEU 52 1HD1 LEU 52 7.551 1.372 -1.612 389 2HD1 LEU 52 2HD1 LEU 52 7.844 1.564 0.117 390 3HD1 LEU 52 3HD1 LEU 52 9.169 1.772 -1.029 391 1HD2 LEU 52 1HD2 LEU 52 8.029 5.026 -2.380 392 2HD2 LEU 52 2HD2 LEU 52 7.666 3.468 -3.124 393 3HD2 LEU 52 3HD2 LEU 52 9.276 3.781 -2.480 394 H LYS 53 H LYS 53 6.714 2.280 2.727 395 HA LYS 53 HA LYS 53 6.927 4.549 4.354 396 1HB LYS 53 2HB LYS 53 6.901 2.241 5.191 397 2HB LYS 53 1HB LYS 53 8.480 1.955 4.481 398 1HG LYS 53 2HG LYS 53 9.557 3.338 6.034 399 2HG LYS 53 1HG LYS 53 8.047 4.111 6.528 400 1HD LYS 53 2HD LYS 53 7.309 2.143 7.658 401 2HD LYS 53 1HD LYS 53 8.607 1.176 6.955 402 1HE LYS 53 2HE LYS 53 9.002 3.468 8.880 403 2HE LYS 53 1HE LYS 53 9.017 1.760 9.322 404 1HZ LYS 53 1HZ LYS 53 11.254 2.423 9.044 405 2HZ LYS 53 2HZ LYS 53 10.937 3.194 7.575 406 3HZ LYS 53 3HZ LYS 53 10.870 1.506 7.671 407 H GLY 54 H GLY 54 8.380 6.137 4.507 408 1HA GLY 54 2HA GLY 54 10.503 7.161 4.370 409 2HA GLY 54 1HA GLY 54 11.061 5.840 3.354 410 H SER 55 H SER 55 8.216 6.588 1.996 411 HA SER 55 HA SER 55 9.458 8.372 0.016 412 1HB SER 55 2HB SER 55 8.375 6.361 -0.854 413 2HB SER 55 1HB SER 55 6.857 6.806 -0.077 414 HG SER 55 HG SER 55 7.980 7.712 -2.427 415 H LYS 56 H LYS 56 7.505 9.776 -1.088 416 HA LYS 56 HA LYS 56 7.002 11.900 0.696 417 1HB LYS 56 2HB LYS 56 5.668 12.877 -1.098 418 2HB LYS 56 1HB LYS 56 7.156 12.194 -1.743 419 1HG LYS 56 2HG LYS 56 5.891 10.193 -2.462 420 2HG LYS 56 1HG LYS 56 4.406 10.954 -1.887 421 1HD LYS 56 2HD LYS 56 6.224 12.004 -4.068 422 2HD LYS 56 1HD LYS 56 4.650 11.243 -4.302 423 1HE LYS 56 2HE LYS 56 5.138 13.814 -2.799 424 2HE LYS 56 1HE LYS 56 4.556 13.701 -4.458 425 1HZ LYS 56 1HZ LYS 56 2.822 14.034 -2.698 426 2HZ LYS 56 2HZ LYS 56 3.127 12.453 -2.184 427 3HZ LYS 56 3HZ LYS 56 2.549 12.736 -3.748 428 H ALA 57 H ALA 57 5.247 8.997 0.106 429 HA ALA 57 HA ALA 57 2.738 9.936 1.194 430 1HB ALA 57 1HB ALA 57 3.652 7.121 0.590 431 2HB ALA 57 2HB ALA 57 2.773 8.182 -0.512 432 3HB ALA 57 3HB ALA 57 2.002 7.619 0.970 433 H ASP 58 H ASP 58 5.683 8.951 2.559 434 HA ASP 58 HA ASP 58 4.674 7.702 4.932 435 1HB ASP 58 2HB ASP 58 7.018 7.441 3.973 436 2HB ASP 58 1HB ASP 58 7.368 9.046 4.597 437 H ALA 59 H ALA 59 3.001 9.328 5.330 438 HA ALA 59 HA ALA 59 3.992 11.463 7.094 439 1HB ALA 59 1HB ALA 59 2.382 13.058 6.155 440 2HB ALA 59 2HB ALA 59 1.891 11.860 4.960 441 3HB ALA 59 3HB ALA 59 3.530 12.510 4.934 442 H LEU 60 H LEU 60 2.422 8.742 7.140 443 HA LEU 60 HA LEU 60 -0.074 9.455 8.389 444 1HB LEU 60 2HB LEU 60 1.377 6.799 8.265 445 2HB LEU 60 1HB LEU 60 -0.223 7.025 8.949 446 HG LEU 60 HG LEU 60 -0.532 6.117 6.776 447 1HD1 LEU 60 1HD1 LEU 60 -2.096 7.897 7.339 448 2HD1 LEU 60 2HD1 LEU 60 -1.786 7.852 5.605 449 3HD1 LEU 60 3HD1 LEU 60 -1.024 9.088 6.605 450 1HD2 LEU 60 1HD2 LEU 60 1.670 6.567 5.844 451 2HD2 LEU 60 2HD2 LEU 60 1.282 8.284 5.715 452 3HD2 LEU 60 3HD2 LEU 60 0.405 7.105 4.739 453 H GLU 61 H GLU 61 1.051 10.963 9.879 454 HA GLU 61 HA GLU 61 1.579 9.626 12.431 455 1HB GLU 61 2HB GLU 61 3.495 11.222 12.851 456 2HB GLU 61 1HB GLU 61 3.806 9.982 11.644 457 1HG GLU 61 2HG GLU 61 3.503 11.562 9.855 458 2HG GLU 61 1HG GLU 61 2.985 12.808 10.987 459 H HIS 62 H HIS 62 -0.518 10.362 13.018 460 HA HIS 62 HA HIS 62 -1.130 13.178 13.038 461 1HB HIS 62 2HB HIS 62 -3.201 12.566 14.134 462 2HB HIS 62 1HB HIS 62 -2.898 11.433 12.825 463 HD1 HIS 62 HD1 HIS 62 -2.480 8.970 13.467 464 HD2 HIS 62 HD2 HIS 62 -3.066 11.466 16.734 465 HE1 HIS 62 HE1 HIS 62 -2.816 7.446 15.426 466 HE2 HIS 62 HE2 HIS 62 -2.959 8.977 17.412 467 H HIS 63 H HIS 63 0.656 11.116 15.018 468 HA HIS 63 HA HIS 63 1.423 13.183 16.770 469 1HB HIS 63 2HB HIS 63 -0.898 12.419 17.683 470 2HB HIS 63 1HB HIS 63 -0.037 10.995 18.255 471 HD1 HIS 63 HD1 HIS 63 2.123 11.633 19.878 472 HD2 HIS 63 HD2 HIS 63 -0.849 14.501 19.406 473 HE1 HIS 63 HE1 HIS 63 2.415 13.226 21.790 474 HE2 HIS 63 HE2 HIS 63 0.514 14.852 21.577 475 H HIS 64 H HIS 64 1.108 9.650 16.493 476 HA HIS 64 HA HIS 64 3.931 9.347 17.302 477 1HB HIS 64 2HB HIS 64 1.693 7.303 17.164 478 2HB HIS 64 1HB HIS 64 3.362 6.921 17.562 479 HD1 HIS 64 HD1 HIS 64 3.908 6.929 19.970 480 HD2 HIS 64 HD2 HIS 64 0.516 9.184 19.143 481 HE1 HIS 64 HE1 HIS 64 2.996 7.620 22.205 482 HE2 HIS 64 HE2 HIS 64 1.061 9.137 21.670 483 H HIS 65 H HIS 65 5.403 8.977 15.744 484 HA HIS 65 HA HIS 65 4.526 7.986 13.111 485 1HB HIS 65 2HB HIS 65 5.965 10.072 13.338 486 2HB HIS 65 1HB HIS 65 7.269 9.022 13.879 487 HD1 HIS 65 HD1 HIS 65 7.417 10.792 11.315 488 HD2 HIS 65 HD2 HIS 65 6.425 6.756 11.332 489 HE1 HIS 65 HE1 HIS 65 7.972 9.953 9.024 490 HE2 HIS 65 HE2 HIS 65 7.216 7.566 9.000 491 H HIS 66 H HIS 66 4.648 5.827 12.788 492 HA HIS 66 HA HIS 66 6.986 4.332 13.669 493 1HB HIS 66 2HB HIS 66 5.756 2.702 14.990 494 2HB HIS 66 1HB HIS 66 5.495 4.310 15.656 495 HD1 HIS 66 HD1 HIS 66 3.707 1.461 14.048 496 HD2 HIS 66 HD2 HIS 66 2.873 5.341 15.292 497 HE1 HIS 66 HE1 HIS 66 1.205 1.642 14.062 498 HE2 HIS 66 HE2 HIS 66 0.719 3.966 14.885 499 H HIS 67 H HIS 67 6.647 1.903 13.122 500 HA HIS 67 HA HIS 67 5.811 1.516 10.438 501 1HB HIS 67 2HB HIS 67 7.535 0.092 11.311 502 2HB HIS 67 1HB HIS 67 6.538 -0.392 12.676 503 HD1 HIS 67 HD1 HIS 67 7.219 -1.177 9.093 504 HD2 HIS 67 HD2 HIS 67 4.627 -2.400 12.103 505 HE1 HIS 67 HE1 HIS 67 6.183 -3.302 8.267 506 HE2 HIS 67 HE2 HIS 67 4.752 -4.106 10.168 Start of MODEL 16 1 1H MET 1 1H MET 1 -19.407 -3.019 -6.310 2 2H MET 1 2H MET 1 -20.737 -2.287 -7.054 3 3H MET 1 3H MET 1 -20.515 -2.137 -5.391 4 HA MET 1 HA MET 1 -18.766 -1.013 -7.501 5 1HB MET 1 2HB MET 1 -20.655 0.309 -5.531 6 2HB MET 1 1HB MET 1 -19.510 1.181 -6.543 7 1HG MET 1 2HG MET 1 -20.640 0.332 -8.545 8 2HG MET 1 1HG MET 1 -21.794 -0.522 -7.524 9 1HE MET 1 1HE MET 1 -23.823 0.638 -8.788 10 2HE MET 1 2HE MET 1 -22.663 1.463 -9.834 11 3HE MET 1 3HE MET 1 -23.942 2.380 -9.039 12 H THR 2 H THR 2 -19.403 -1.028 -3.967 13 HA THR 2 HA THR 2 -16.712 -0.087 -3.417 14 HB THR 2 HB THR 2 -17.361 -0.238 -1.028 15 HG1 THR 2 HG1 THR 2 -19.667 -0.711 -0.661 16 1HG2 THR 2 1HG2 THR 2 -19.428 1.138 -2.760 17 2HG2 THR 2 2HG2 THR 2 -17.865 1.808 -2.296 18 3HG2 THR 2 3HG2 THR 2 -19.092 1.498 -1.067 19 H ILE 3 H ILE 3 -14.985 -1.324 -2.914 20 HA ILE 3 HA ILE 3 -15.153 -4.187 -2.977 21 HB ILE 3 HB ILE 3 -12.734 -4.163 -2.498 22 1HG1 ILE 3 2HG1 ILE 3 -13.067 -1.150 -2.313 23 2HG1 ILE 3 1HG1 ILE 3 -12.697 -2.220 -0.963 24 1HG2 ILE 3 1HG2 ILE 3 -13.568 -2.165 -4.608 25 2HG2 ILE 3 2HG2 ILE 3 -13.518 -3.918 -4.801 26 3HG2 ILE 3 3HG2 ILE 3 -12.025 -3.016 -4.545 27 1HD1 ILE 3 1HD1 ILE 3 -10.943 -1.693 -3.354 28 2HD1 ILE 3 2HD1 ILE 3 -10.572 -2.814 -2.042 29 3HD1 ILE 3 3HD1 ILE 3 -10.707 -1.085 -1.714 30 H GLN 4 H GLN 4 -15.450 -1.846 -0.520 31 HA GLN 4 HA GLN 4 -15.862 -1.938 1.695 32 1HB GLN 4 2HB GLN 4 -15.893 -4.949 1.376 33 2HB GLN 4 1HB GLN 4 -16.478 -4.055 2.771 34 1HG GLN 4 2HG GLN 4 -18.181 -2.985 1.323 35 2HG GLN 4 1HG GLN 4 -17.629 -3.996 -0.016 36 1HE2 GLN 4 1HE2 GLN 4 -19.579 -5.070 -0.236 37 2HE2 GLN 4 2HE2 GLN 4 -20.166 -6.193 0.934 38 H ALA 5 H ALA 5 -14.681 -1.848 3.538 39 HA ALA 5 HA ALA 5 -12.936 -1.948 4.978 40 1HB ALA 5 1HB ALA 5 -13.478 -4.340 5.024 41 2HB ALA 5 2HB ALA 5 -11.754 -4.050 5.252 42 3HB ALA 5 3HB ALA 5 -12.356 -4.617 3.694 43 HA PRO 6 HA PRO 6 -9.806 -0.581 1.815 44 1HB PRO 6 2HB PRO 6 -9.740 2.033 2.455 45 2HB PRO 6 1HB PRO 6 -10.996 1.368 1.404 46 1HG PRO 6 2HG PRO 6 -11.127 2.017 4.331 47 2HG PRO 6 1HG PRO 6 -12.309 2.367 3.055 48 1HD PRO 6 2HD PRO 6 -12.524 0.243 4.776 49 2HD PRO 6 1HD PRO 6 -13.209 0.248 3.139 50 H GLU 7 H GLU 7 -8.826 -2.065 3.674 51 HA GLU 7 HA GLU 7 -7.554 -0.826 5.890 52 1HB GLU 7 2HB GLU 7 -8.050 -3.230 5.818 53 2HB GLU 7 1HB GLU 7 -6.906 -3.440 4.501 54 1HG GLU 7 2HG GLU 7 -5.892 -4.191 6.536 55 2HG GLU 7 1HG GLU 7 -5.084 -2.714 6.017 56 H THR 8 H THR 8 -5.254 -0.517 6.246 57 HA THR 8 HA THR 8 -3.733 0.129 3.784 58 HB THR 8 HB THR 8 -3.753 1.704 6.379 59 HG1 THR 8 HG1 THR 8 -5.221 2.929 5.466 60 1HG2 THR 8 1HG2 THR 8 -2.388 3.342 5.145 61 2HG2 THR 8 2HG2 THR 8 -2.337 2.255 3.759 62 3HG2 THR 8 3HG2 THR 8 -1.570 1.785 5.277 63 H LYS 9 H LYS 9 -1.529 -0.390 3.771 64 HA LYS 9 HA LYS 9 -0.350 -1.367 6.280 65 1HB LYS 9 2HB LYS 9 -0.470 -2.918 3.699 66 2HB LYS 9 1HB LYS 9 0.824 -3.185 4.858 67 1HG LYS 9 2HG LYS 9 -1.065 -3.553 6.573 68 2HG LYS 9 1HG LYS 9 -2.103 -3.731 5.159 69 1HD LYS 9 2HD LYS 9 0.410 -5.336 5.675 70 2HD LYS 9 1HD LYS 9 -1.223 -5.893 6.041 71 1HE LYS 9 2HE LYS 9 -0.548 -5.006 3.257 72 2HE LYS 9 1HE LYS 9 -0.051 -6.602 3.810 73 1HZ LYS 9 1HZ LYS 9 -2.844 -5.604 3.886 74 2HZ LYS 9 2HZ LYS 9 -2.315 -7.165 4.261 75 3HZ LYS 9 3HZ LYS 9 -2.211 -6.595 2.674 76 H ILE 10 H ILE 10 1.574 -0.527 6.649 77 HA ILE 10 HA ILE 10 2.930 0.962 4.519 78 HB ILE 10 HB ILE 10 3.469 0.882 7.502 79 1HG1 ILE 10 2HG1 ILE 10 2.744 3.314 7.340 80 2HG1 ILE 10 1HG1 ILE 10 2.190 2.963 5.709 81 1HG2 ILE 10 1HG2 ILE 10 5.549 1.248 6.304 82 2HG2 ILE 10 2HG2 ILE 10 5.036 2.738 7.098 83 3HG2 ILE 10 3HG2 ILE 10 4.804 2.539 5.360 84 1HD1 ILE 10 1HD1 ILE 10 0.378 2.945 7.340 85 2HD1 ILE 10 2HD1 ILE 10 1.181 1.642 8.219 86 3HD1 ILE 10 3HD1 ILE 10 0.589 1.366 6.580 87 H VAL 11 H VAL 11 4.345 -0.146 3.327 88 HA VAL 11 HA VAL 11 5.842 -2.376 4.543 89 HB VAL 11 HB VAL 11 6.243 -3.170 2.259 90 1HG1 VAL 11 1HG1 VAL 11 4.248 -3.947 3.434 91 2HG1 VAL 11 2HG1 VAL 11 3.946 -3.821 1.702 92 3HG1 VAL 11 3HG1 VAL 11 3.327 -2.584 2.798 93 1HG2 VAL 11 1HG2 VAL 11 6.303 -1.044 1.087 94 2HG2 VAL 11 2HG2 VAL 11 4.590 -0.785 1.413 95 3HG2 VAL 11 3HG2 VAL 11 5.101 -2.099 0.353 96 H ASP 12 H ASP 12 8.078 -2.729 3.686 97 HA ASP 12 HA ASP 12 9.535 -0.189 3.815 98 1HB ASP 12 2HB ASP 12 10.611 -3.010 4.070 99 2HB ASP 12 1HB ASP 12 11.452 -1.515 4.479 100 H LYS 13 H LYS 13 8.836 -2.735 1.552 101 HA LYS 13 HA LYS 13 10.839 -1.642 -0.328 102 1HB LYS 13 2HB LYS 13 9.837 -4.494 -0.200 103 2HB LYS 13 1HB LYS 13 11.018 -3.865 -1.340 104 1HG LYS 13 2HG LYS 13 12.547 -3.386 0.527 105 2HG LYS 13 1HG LYS 13 11.358 -4.047 1.651 106 1HD LYS 13 2HD LYS 13 11.497 -6.219 0.448 107 2HD LYS 13 1HD LYS 13 12.777 -5.540 -0.562 108 1HE LYS 13 2HE LYS 13 12.871 -5.867 2.440 109 2HE LYS 13 1HE LYS 13 13.687 -6.895 1.264 110 1HZ LYS 13 1HZ LYS 13 14.206 -4.005 1.708 111 2HZ LYS 13 2HZ LYS 13 14.973 -4.964 0.548 112 3HZ LYS 13 3HZ LYS 13 15.198 -5.284 2.190 113 H SER 14 H SER 14 10.266 -1.614 -2.577 114 HA SER 14 HA SER 14 7.673 -0.503 -2.911 115 1HB SER 14 2HB SER 14 9.685 -1.184 -5.064 116 2HB SER 14 1HB SER 14 8.329 -0.070 -5.216 117 HG SER 14 HG SER 14 9.822 1.327 -4.658 118 H ARG 15 H ARG 15 8.887 -3.735 -3.597 119 HA ARG 15 HA ARG 15 6.460 -4.285 -5.183 120 1HB ARG 15 2HB ARG 15 8.871 -4.943 -5.943 121 2HB ARG 15 1HB ARG 15 8.686 -6.276 -4.809 122 1HG ARG 15 2HG ARG 15 8.065 -7.084 -6.964 123 2HG ARG 15 1HG ARG 15 6.577 -6.909 -6.029 124 1HD ARG 15 2HD ARG 15 6.353 -4.610 -7.108 125 2HD ARG 15 1HD ARG 15 7.637 -5.112 -8.205 126 HE ARG 15 HE ARG 15 5.173 -6.694 -7.998 127 1HH1 ARG 15 1HH1 ARG 15 7.392 -4.852 -9.887 128 2HH1 ARG 15 2HH1 ARG 15 6.541 -5.152 -11.360 129 1HH2 ARG 15 1HH2 ARG 15 4.086 -7.044 -9.914 130 2HH2 ARG 15 2HH2 ARG 15 4.713 -6.375 -11.379 131 H VAL 16 H VAL 16 4.761 -5.216 -4.227 132 HA VAL 16 HA VAL 16 5.202 -7.006 -1.916 133 HB VAL 16 HB VAL 16 2.939 -5.001 -2.138 134 1HG1 VAL 16 1HG1 VAL 16 3.754 -6.792 0.154 135 2HG1 VAL 16 2HG1 VAL 16 2.353 -7.024 -0.892 136 3HG1 VAL 16 3HG1 VAL 16 2.438 -5.619 0.171 137 1HG2 VAL 16 1HG2 VAL 16 4.036 -3.777 -0.314 138 2HG2 VAL 16 2HG2 VAL 16 5.049 -3.829 -1.757 139 3HG2 VAL 16 3HG2 VAL 16 5.403 -4.885 -0.389 140 H ALA 17 H ALA 17 3.908 -8.822 -1.817 141 HA ALA 17 HA ALA 17 2.288 -9.435 -4.178 142 1HB ALA 17 1HB ALA 17 2.317 -11.735 -3.385 143 2HB ALA 17 2HB ALA 17 3.093 -11.231 -1.885 144 3HB ALA 17 3HB ALA 17 3.953 -11.080 -3.417 145 H CYS 18 H CYS 18 0.175 -8.999 -4.145 146 HA CYS 18 HA CYS 18 -1.264 -8.577 -1.671 147 1HB CYS 18 2HB CYS 18 -1.790 -7.134 -3.541 148 2HB CYS 18 1HB CYS 18 -2.181 -8.516 -4.558 149 HG CYS 18 HG CYS 18 -4.033 -6.998 -2.192 150 H ASP 19 H ASP 19 -1.383 -10.550 -0.599 151 HA ASP 19 HA ASP 19 -2.077 -12.970 -1.918 152 1HB ASP 19 2HB ASP 19 -0.750 -12.740 0.248 153 2HB ASP 19 1HB ASP 19 -2.300 -12.509 1.056 154 H GLY 20 H GLY 20 -3.974 -11.588 0.817 155 1HA GLY 20 2HA GLY 20 -6.337 -11.019 -0.411 156 2HA GLY 20 1HA GLY 20 -6.375 -12.770 -0.297 157 H GLY 21 H GLY 21 -8.263 -12.530 0.988 158 1HA GLY 21 2HA GLY 21 -7.870 -11.448 3.707 159 2HA GLY 21 1HA GLY 21 -9.422 -11.733 2.937 160 H GLU 22 H GLU 22 -10.000 -14.005 2.530 161 HA GLU 22 HA GLU 22 -9.040 -15.787 4.664 162 1HB GLU 22 2HB GLU 22 -11.558 -15.975 2.988 163 2HB GLU 22 1HB GLU 22 -11.130 -17.032 4.330 164 1HG GLU 22 2HG GLU 22 -11.717 -14.076 4.498 165 2HG GLU 22 1HG GLU 22 -12.780 -15.385 5.008 166 H GLY 23 H GLY 23 -8.985 -18.154 4.105 167 1HA GLY 23 2HA GLY 23 -7.132 -18.858 2.250 168 2HA GLY 23 1HA GLY 23 -8.380 -19.957 2.805 169 H ALA 24 H ALA 24 -10.638 -19.252 1.649 170 HA ALA 24 HA ALA 24 -10.266 -19.968 -1.091 171 1HB ALA 24 1HB ALA 24 -12.800 -19.056 0.268 172 2HB ALA 24 2HB ALA 24 -12.190 -20.709 0.265 173 3HB ALA 24 3HB ALA 24 -12.675 -19.948 -1.250 174 H LEU 25 H LEU 25 -10.318 -16.956 0.495 175 HA LEU 25 HA LEU 25 -11.104 -15.455 -1.904 176 1HB LEU 25 2HB LEU 25 -10.501 -14.498 0.899 177 2HB LEU 25 1HB LEU 25 -11.025 -13.476 -0.425 178 HG LEU 25 HG LEU 25 -12.643 -15.689 0.853 179 1HD1 LEU 25 1HD1 LEU 25 -12.966 -12.690 0.971 180 2HD1 LEU 25 2HD1 LEU 25 -12.417 -13.729 2.286 181 3HD1 LEU 25 3HD1 LEU 25 -14.062 -13.878 1.674 182 1HD2 LEU 25 1HD2 LEU 25 -13.367 -13.773 -1.372 183 2HD2 LEU 25 2HD2 LEU 25 -14.494 -14.853 -0.548 184 3HD2 LEU 25 3HD2 LEU 25 -13.176 -15.521 -1.507 185 H GLY 26 H GLY 26 -8.411 -16.911 -1.188 186 1HA GLY 26 2HA GLY 26 -6.479 -14.758 -1.274 187 2HA GLY 26 1HA GLY 26 -6.132 -16.476 -1.317 188 H HIS 27 H HIS 27 -5.128 -14.201 -2.957 189 HA HIS 27 HA HIS 27 -6.223 -14.702 -5.619 190 1HB HIS 27 2HB HIS 27 -4.028 -12.768 -4.845 191 2HB HIS 27 1HB HIS 27 -4.990 -12.761 -6.322 192 HD1 HIS 27 HD1 HIS 27 -4.709 -10.921 -3.388 193 HD2 HIS 27 HD2 HIS 27 -7.961 -12.567 -5.381 194 HE1 HIS 27 HE1 HIS 27 -6.712 -9.647 -2.569 195 HE2 HIS 27 HE2 HIS 27 -8.682 -10.786 -3.651 196 HA PRO 28 HA PRO 28 -2.944 -17.473 -6.772 197 1HB PRO 28 2HB PRO 28 -3.002 -17.252 -9.466 198 2HB PRO 28 1HB PRO 28 -4.306 -18.018 -8.551 199 1HG PRO 28 2HG PRO 28 -4.152 -15.228 -9.644 200 2HG PRO 28 1HG PRO 28 -5.495 -16.385 -9.722 201 1HD PRO 28 2HD PRO 28 -5.399 -14.376 -7.894 202 2HD PRO 28 1HD PRO 28 -6.172 -15.939 -7.560 203 H ARG 29 H ARG 29 -1.614 -15.419 -5.733 204 HA ARG 29 HA ARG 29 0.289 -14.358 -5.647 205 1HB ARG 29 2HB ARG 29 1.040 -16.626 -6.460 206 2HB ARG 29 1HB ARG 29 1.147 -15.910 -8.062 207 1HG ARG 29 2HG ARG 29 3.310 -15.857 -6.996 208 2HG ARG 29 1HG ARG 29 2.705 -14.218 -7.182 209 1HD ARG 29 2HD ARG 29 3.571 -14.334 -4.993 210 2HD ARG 29 1HD ARG 29 1.839 -14.406 -4.811 211 HE ARG 29 HE ARG 29 2.505 -17.007 -4.855 212 1HH1 ARG 29 1HH1 ARG 29 3.746 -14.341 -3.052 213 2HH1 ARG 29 2HH1 ARG 29 4.181 -15.320 -1.699 214 1HH2 ARG 29 1HH2 ARG 29 3.055 -18.238 -3.115 215 2HH2 ARG 29 2HH2 ARG 29 3.797 -17.504 -1.731 216 H VAL 30 H VAL 30 -0.544 -12.422 -6.093 217 HA VAL 30 HA VAL 30 0.162 -11.300 -8.739 218 HB VAL 30 HB VAL 30 -1.515 -9.489 -8.296 219 1HG1 VAL 30 1HG1 VAL 30 -2.045 -11.330 -9.790 220 2HG1 VAL 30 2HG1 VAL 30 -3.478 -10.862 -8.875 221 3HG1 VAL 30 3HG1 VAL 30 -2.580 -12.313 -8.426 222 1HG2 VAL 30 1HG2 VAL 30 -2.386 -11.304 -6.040 223 2HG2 VAL 30 2HG2 VAL 30 -3.269 -9.891 -6.619 224 3HG2 VAL 30 3HG2 VAL 30 -1.684 -9.694 -5.870 225 H TRP 31 H TRP 31 1.918 -10.065 -8.685 226 HA TRP 31 HA TRP 31 2.790 -8.860 -6.156 227 1HB TRP 31 2HB TRP 31 4.245 -9.227 -8.786 228 2HB TRP 31 1HB TRP 31 4.949 -8.503 -7.345 229 HD1 TRP 31 HD TRP 31 3.907 -11.889 -8.794 230 HE1 TRP 31 HE1 TRP 31 4.956 -13.753 -7.364 231 HE3 TRP 31 HE3 TRP 31 5.782 -9.030 -4.984 232 HZ2 TRP 31 HZ2 TRP 31 6.383 -13.980 -4.946 233 HZ3 TRP 31 HZ3 TRP 31 6.980 -10.152 -3.148 234 HH2 TRP 31 HH TRP 31 7.276 -12.583 -3.133 235 H LEU 32 H LEU 32 1.996 -6.856 -5.820 236 HA LEU 32 HA LEU 32 1.635 -5.007 -8.054 237 1HB LEU 32 2HB LEU 32 0.946 -4.848 -5.117 238 2HB LEU 32 1HB LEU 32 0.800 -3.469 -6.189 239 HG LEU 32 HG LEU 32 -0.824 -4.743 -7.573 240 1HD1 LEU 32 1HD1 LEU 32 -1.821 -6.795 -6.684 241 2HD1 LEU 32 2HD1 LEU 32 -0.619 -6.820 -5.394 242 3HD1 LEU 32 3HD1 LEU 32 -0.115 -7.007 -7.073 243 1HD2 LEU 32 1HD2 LEU 32 -2.687 -4.586 -6.004 244 2HD2 LEU 32 2HD2 LEU 32 -1.601 -3.208 -5.838 245 3HD2 LEU 32 3HD2 LEU 32 -1.558 -4.512 -4.650 246 H GLN 33 H GLN 33 2.568 -2.882 -8.075 247 HA GLN 33 HA GLN 33 5.083 -2.627 -6.545 248 1HB GLN 33 2HB GLN 33 5.653 -3.104 -8.832 249 2HB GLN 33 1HB GLN 33 4.506 -1.916 -9.425 250 1HG GLN 33 2HG GLN 33 6.498 -0.816 -9.703 251 2HG GLN 33 1HG GLN 33 5.975 -0.205 -8.143 252 1HE2 GLN 33 1HE2 GLN 33 6.770 -2.698 -6.737 253 2HE2 GLN 33 2HE2 GLN 33 8.485 -2.652 -6.674 254 H ILE 34 H ILE 34 5.296 -0.836 -5.363 255 HA ILE 34 HA ILE 34 3.276 1.243 -5.513 256 HB ILE 34 HB ILE 34 5.659 1.040 -3.654 257 1HG1 ILE 34 2HG1 ILE 34 2.783 0.198 -3.198 258 2HG1 ILE 34 1HG1 ILE 34 4.131 -0.906 -3.455 259 1HG2 ILE 34 1HG2 ILE 34 4.338 2.602 -2.252 260 2HG2 ILE 34 2HG2 ILE 34 3.148 2.720 -3.546 261 3HG2 ILE 34 3HG2 ILE 34 4.794 3.297 -3.807 262 1HD1 ILE 34 1HD1 ILE 34 3.559 -0.755 -1.113 263 2HD1 ILE 34 2HD1 ILE 34 3.801 0.991 -1.143 264 3HD1 ILE 34 3HD1 ILE 34 5.168 -0.092 -1.399 265 HA PRO 35 HA PRO 35 6.129 3.732 -7.994 266 1HB PRO 35 2HB PRO 35 4.367 5.619 -8.761 267 2HB PRO 35 1HB PRO 35 4.354 3.995 -9.457 268 1HG PRO 35 2HG PRO 35 2.576 5.174 -7.369 269 2HG PRO 35 1HG PRO 35 2.167 4.081 -8.698 270 1HD PRO 35 2HD PRO 35 2.559 3.304 -6.066 271 2HD PRO 35 1HD PRO 35 2.680 2.222 -7.464 272 H GLU 36 H GLU 36 7.554 5.089 -7.064 273 HA GLU 36 HA GLU 36 7.230 6.264 -4.559 274 1HB GLU 36 2HB GLU 36 9.306 7.481 -5.018 275 2HB GLU 36 1HB GLU 36 9.422 5.804 -5.541 276 1HG GLU 36 2HG GLU 36 9.069 6.462 -7.845 277 2HG GLU 36 1HG GLU 36 8.851 8.141 -7.358 278 H ASP 37 H ASP 37 6.296 7.466 -7.674 279 HA ASP 37 HA ASP 37 6.129 10.224 -7.071 280 1HB ASP 37 2HB ASP 37 4.519 8.626 -9.076 281 2HB ASP 37 1HB ASP 37 4.735 10.376 -9.076 282 H THR 38 H THR 38 3.840 7.565 -6.609 283 HA THR 38 HA THR 38 1.779 9.395 -5.615 284 HB THR 38 HB THR 38 0.308 7.479 -5.458 285 HG1 THR 38 HG1 THR 38 1.031 5.392 -5.702 286 1HG2 THR 38 1HG2 THR 38 0.562 8.437 -7.695 287 2HG2 THR 38 2HG2 THR 38 0.294 6.698 -7.789 288 3HG2 THR 38 3HG2 THR 38 1.917 7.354 -8.016 289 H GLY 39 H GLY 39 3.630 6.586 -4.455 290 1HA GLY 39 2HA GLY 39 4.654 6.543 -2.281 291 2HA GLY 39 1HA GLY 39 3.406 7.636 -1.701 292 H TRP 40 H TRP 40 1.906 5.384 -3.607 293 HA TRP 40 HA TRP 40 1.610 3.246 -1.713 294 1HB TRP 40 2HB TRP 40 -0.805 3.686 -1.232 295 2HB TRP 40 1HB TRP 40 0.270 4.888 -0.531 296 HD1 TRP 40 HD TRP 40 0.145 7.375 -1.501 297 HE1 TRP 40 HE1 TRP 40 -1.606 8.587 -2.943 298 HE3 TRP 40 HE3 TRP 40 -2.508 3.321 -3.151 299 HZ2 TRP 40 HZ2 TRP 40 -3.815 7.922 -4.559 300 HZ3 TRP 40 HZ3 TRP 40 -4.426 3.701 -4.647 301 HH2 TRP 40 HH TRP 40 -5.065 5.955 -5.336 302 H VAL 41 H VAL 41 0.046 1.599 -2.451 303 HA VAL 41 HA VAL 41 -1.077 2.006 -5.131 304 HB VAL 41 HB VAL 41 1.120 0.840 -5.423 305 1HG1 VAL 41 1HG1 VAL 41 1.382 -1.468 -4.739 306 2HG1 VAL 41 2HG1 VAL 41 -0.213 -1.457 -3.989 307 3HG1 VAL 41 3HG1 VAL 41 1.077 -0.457 -3.325 308 1HG2 VAL 41 1HG2 VAL 41 -1.316 -0.786 -6.173 309 2HG2 VAL 41 2HG2 VAL 41 0.271 -0.886 -6.935 310 3HG2 VAL 41 3HG2 VAL 41 -0.680 0.593 -7.067 311 H GLU 42 H GLU 42 -2.985 0.907 -5.505 312 HA GLU 42 HA GLU 42 -4.254 -0.254 -3.120 313 1HB GLU 42 2HB GLU 42 -6.380 0.191 -4.367 314 2HB GLU 42 1HB GLU 42 -5.433 1.633 -4.029 315 1HG GLU 42 2HG GLU 42 -4.667 1.776 -6.273 316 2HG GLU 42 1HG GLU 42 -5.299 0.177 -6.661 317 H CYS 43 H CYS 43 -5.056 -2.342 -3.074 318 HA CYS 43 HA CYS 43 -4.825 -3.950 -5.527 319 1HB CYS 43 2HB CYS 43 -5.161 -5.888 -4.106 320 2HB CYS 43 1HB CYS 43 -3.908 -4.870 -3.410 321 HG CYS 43 HG CYS 43 -6.758 -3.941 -2.116 322 HA PRO 44 HA PRO 44 -9.258 -2.865 -5.931 323 1HB PRO 44 2HB PRO 44 -8.898 -4.107 -8.596 324 2HB PRO 44 1HB PRO 44 -9.480 -2.494 -8.176 325 1HG PRO 44 2HG PRO 44 -7.063 -2.850 -9.262 326 2HG PRO 44 1HG PRO 44 -7.337 -1.619 -8.016 327 1HD PRO 44 2HD PRO 44 -6.118 -4.354 -7.741 328 2HD PRO 44 1HD PRO 44 -5.580 -2.808 -7.044 329 H TYR 45 H TYR 45 -7.700 -5.833 -5.776 330 HA TYR 45 HA TYR 45 -9.974 -7.507 -6.407 331 1HB TYR 45 2HB TYR 45 -7.422 -8.351 -5.015 332 2HB TYR 45 1HB TYR 45 -8.544 -9.361 -5.921 333 HD1 TYR 45 HD2 TYR 45 -8.635 -9.178 -8.415 334 HD2 TYR 45 HD1 TYR 45 -5.690 -7.132 -6.118 335 HE1 TYR 45 HE2 TYR 45 -7.286 -8.837 -10.443 336 HE2 TYR 45 HE1 TYR 45 -4.345 -6.782 -8.141 337 HH TYR 45 HH TYR 45 -5.556 -7.320 -11.274 338 H CYS 46 H CYS 46 -7.975 -7.580 -3.462 339 HA CYS 46 HA CYS 46 -9.766 -6.613 -1.600 340 1HB CYS 46 2HB CYS 46 -10.686 -8.679 -0.562 341 2HB CYS 46 1HB CYS 46 -11.323 -8.387 -2.174 342 HG CYS 46 HG CYS 46 -10.502 -11.173 -1.235 343 H ASP 47 H ASP 47 -7.767 -5.906 -0.742 344 HA ASP 47 HA ASP 47 -6.803 -7.667 1.320 345 1HB ASP 47 2HB ASP 47 -5.368 -8.349 -0.587 346 2HB ASP 47 1HB ASP 47 -4.820 -6.684 -0.754 347 H CYS 48 H CYS 48 -5.073 -4.900 -0.139 348 HA CYS 48 HA CYS 48 -6.032 -3.034 1.843 349 1HB CYS 48 2HB CYS 48 -3.159 -3.991 2.022 350 2HB CYS 48 1HB CYS 48 -3.836 -2.635 2.918 351 HG CYS 48 HG CYS 48 -5.837 -4.764 3.885 352 H LYS 49 H LYS 49 -4.670 -0.994 1.846 353 HA LYS 49 HA LYS 49 -3.635 -0.316 -0.822 354 1HB LYS 49 2HB LYS 49 -5.359 1.177 0.192 355 2HB LYS 49 1HB LYS 49 -4.285 1.473 1.550 356 1HG LYS 49 2HG LYS 49 -2.623 2.349 -0.229 357 2HG LYS 49 1HG LYS 49 -4.030 2.404 -1.294 358 1HD LYS 49 2HD LYS 49 -3.776 3.815 1.370 359 2HD LYS 49 1HD LYS 49 -3.628 4.578 -0.212 360 1HE LYS 49 2HE LYS 49 -6.112 3.108 0.668 361 2HE LYS 49 1HE LYS 49 -5.870 4.826 0.966 362 1HZ LYS 49 1HZ LYS 49 -5.903 3.530 -1.712 363 2HZ LYS 49 2HZ LYS 49 -5.697 5.183 -1.414 364 3HZ LYS 49 3HZ LYS 49 -7.162 4.430 -1.037 365 H TYR 50 H TYR 50 -1.460 -0.537 -1.037 366 HA TYR 50 HA TYR 50 0.159 -0.887 1.344 367 1HB TYR 50 2HB TYR 50 0.949 -1.116 -1.565 368 2HB TYR 50 1HB TYR 50 1.899 -1.653 -0.185 369 HD1 TYR 50 HD1 TYR 50 0.839 -3.475 1.328 370 HD2 TYR 50 HD2 TYR 50 -0.538 -2.599 -2.607 371 HE1 TYR 50 HE1 TYR 50 -0.236 -5.683 1.209 372 HE2 TYR 50 HE2 TYR 50 -1.608 -4.805 -2.730 373 HH TYR 50 HH TYR 50 -2.091 -6.745 -0.018 374 H VAL 51 H VAL 51 0.750 0.992 2.299 375 HA VAL 51 HA VAL 51 1.777 3.216 0.708 376 HB VAL 51 HB VAL 51 1.604 2.907 3.720 377 1HG1 VAL 51 1HG1 VAL 51 3.338 4.501 3.109 378 2HG1 VAL 51 2HG1 VAL 51 1.945 5.351 3.777 379 3HG1 VAL 51 3HG1 VAL 51 2.218 5.345 2.034 380 1HG2 VAL 51 1HG2 VAL 51 -0.198 4.395 1.798 381 2HG2 VAL 51 2HG2 VAL 51 -0.328 4.414 3.559 382 3HG2 VAL 51 3HG2 VAL 51 -0.601 2.916 2.671 383 H LEU 52 H LEU 52 3.907 3.719 0.418 384 HA LEU 52 HA LEU 52 5.849 1.716 1.339 385 1HB LEU 52 2HB LEU 52 5.668 2.077 -1.062 386 2HB LEU 52 1HB LEU 52 6.024 3.782 -0.857 387 HG LEU 52 HG LEU 52 8.298 3.222 -0.095 388 1HD1 LEU 52 1HD1 LEU 52 7.843 1.047 0.924 389 2HD1 LEU 52 2HD1 LEU 52 9.145 0.935 -0.260 390 3HD1 LEU 52 3HD1 LEU 52 7.528 0.357 -0.668 391 1HD2 LEU 52 1HD2 LEU 52 7.577 1.913 -2.721 392 2HD2 LEU 52 2HD2 LEU 52 9.183 2.457 -2.236 393 3HD2 LEU 52 3HD2 LEU 52 7.890 3.632 -2.476 394 H LYS 53 H LYS 53 7.436 2.144 2.727 395 HA LYS 53 HA LYS 53 7.648 4.626 4.088 396 1HB LYS 53 2HB LYS 53 8.221 2.456 5.114 397 2HB LYS 53 1HB LYS 53 9.581 2.295 4.014 398 1HG LYS 53 2HG LYS 53 10.636 4.272 5.007 399 2HG LYS 53 1HG LYS 53 9.266 4.453 6.103 400 1HD LYS 53 2HD LYS 53 11.123 2.064 5.996 401 2HD LYS 53 1HD LYS 53 11.178 3.354 7.199 402 1HE LYS 53 2HE LYS 53 8.927 2.756 7.951 403 2HE LYS 53 1HE LYS 53 8.847 1.485 6.731 404 1HZ LYS 53 1HZ LYS 53 10.724 0.402 7.813 405 2HZ LYS 53 2HZ LYS 53 9.421 0.575 8.872 406 3HZ LYS 53 3HZ LYS 53 10.759 1.606 8.998 407 H GLY 54 H GLY 54 9.137 6.276 3.918 408 1HA GLY 54 2HA GLY 54 10.797 7.609 3.022 409 2HA GLY 54 1HA GLY 54 11.475 6.171 2.278 410 H SER 55 H SER 55 8.224 6.613 1.430 411 HA SER 55 HA SER 55 9.019 7.524 -1.247 412 1HB SER 55 2HB SER 55 7.719 5.422 -1.042 413 2HB SER 55 1HB SER 55 6.393 6.325 -0.317 414 HG SER 55 HG SER 55 6.606 5.854 -2.793 415 H LYS 56 H LYS 56 6.721 8.598 -2.248 416 HA LYS 56 HA LYS 56 6.875 11.277 -1.555 417 1HB LYS 56 2HB LYS 56 5.851 10.218 -3.639 418 2HB LYS 56 1HB LYS 56 4.391 9.982 -2.693 419 1HG LYS 56 2HG LYS 56 4.091 11.949 -3.976 420 2HG LYS 56 1HG LYS 56 4.352 12.466 -2.307 421 1HD LYS 56 2HD LYS 56 6.657 13.026 -2.794 422 2HD LYS 56 1HD LYS 56 6.506 12.373 -4.429 423 1HE LYS 56 2HE LYS 56 4.770 14.105 -4.888 424 2HE LYS 56 1HE LYS 56 5.105 14.798 -3.299 425 1HZ LYS 56 1HZ LYS 56 7.075 14.494 -5.495 426 2HZ LYS 56 2HZ LYS 56 7.377 15.188 -3.986 427 3HZ LYS 56 3HZ LYS 56 6.312 15.936 -5.062 428 H ALA 57 H ALA 57 4.540 8.857 -0.395 429 HA ALA 57 HA ALA 57 3.026 10.800 1.121 430 1HB ALA 57 1HB ALA 57 1.907 8.929 0.012 431 2HB ALA 57 2HB ALA 57 1.621 8.903 1.752 432 3HB ALA 57 3HB ALA 57 2.784 7.791 1.033 433 H ASP 58 H ASP 58 5.956 9.501 1.771 434 HA ASP 58 HA ASP 58 5.575 8.598 4.477 435 1HB ASP 58 2HB ASP 58 7.399 7.763 3.008 436 2HB ASP 58 1HB ASP 58 8.139 9.359 3.057 437 H ALA 59 H ALA 59 6.567 11.621 2.956 438 HA ALA 59 HA ALA 59 7.350 12.863 5.447 439 1HB ALA 59 1HB ALA 59 7.697 14.876 4.078 440 2HB ALA 59 2HB ALA 59 6.985 14.047 2.692 441 3HB ALA 59 3HB ALA 59 8.496 13.463 3.388 442 H LEU 60 H LEU 60 4.840 12.010 5.904 443 HA LEU 60 HA LEU 60 2.852 14.002 5.324 444 1HB LEU 60 2HB LEU 60 1.456 12.646 6.946 445 2HB LEU 60 1HB LEU 60 2.025 11.812 5.516 446 HG LEU 60 HG LEU 60 3.903 10.868 6.974 447 1HD1 LEU 60 1HD1 LEU 60 3.746 12.389 8.859 448 2HD1 LEU 60 2HD1 LEU 60 3.447 10.733 9.384 449 3HD1 LEU 60 3HD1 LEU 60 2.097 11.853 9.186 450 1HD2 LEU 60 1HD2 LEU 60 2.506 9.066 7.815 451 2HD2 LEU 60 2HD2 LEU 60 1.966 9.560 6.210 452 3HD2 LEU 60 3HD2 LEU 60 1.065 10.069 7.637 453 H GLU 61 H GLU 61 1.705 15.271 6.898 454 HA GLU 61 HA GLU 61 1.616 16.879 8.502 455 1HB GLU 61 2HB GLU 61 2.990 14.735 10.138 456 2HB GLU 61 1HB GLU 61 2.174 16.149 10.796 457 1HG GLU 61 2HG GLU 61 0.069 15.330 9.707 458 2HG GLU 61 1HG GLU 61 0.933 13.850 9.294 459 H HIS 62 H HIS 62 3.881 17.073 6.761 460 HA HIS 62 HA HIS 62 6.237 17.703 8.284 461 1HB HIS 62 2HB HIS 62 6.226 16.830 5.923 462 2HB HIS 62 1HB HIS 62 5.611 18.390 5.397 463 HD1 HIS 62 HD1 HIS 62 8.709 16.746 6.754 464 HD2 HIS 62 HD2 HIS 62 7.524 20.397 5.166 465 HE1 HIS 62 HE1 HIS 62 10.831 18.010 6.321 466 HE2 HIS 62 HE2 HIS 62 10.086 20.251 5.461 467 H HIS 63 H HIS 63 3.477 19.265 8.421 468 HA HIS 63 HA HIS 63 2.838 21.332 9.120 469 1HB HIS 63 2HB HIS 63 4.873 21.134 10.548 470 2HB HIS 63 1HB HIS 63 5.807 21.924 9.286 471 HD1 HIS 63 HD1 HIS 63 6.289 24.236 10.002 472 HD2 HIS 63 HD2 HIS 63 2.464 23.062 11.117 473 HE1 HIS 63 HE1 HIS 63 5.284 26.221 11.151 474 HE2 HIS 63 HE2 HIS 63 3.061 25.417 11.991 475 H HIS 64 H HIS 64 3.619 20.730 6.215 476 HA HIS 64 HA HIS 64 4.121 23.449 5.219 477 1HB HIS 64 2HB HIS 64 5.477 21.527 4.353 478 2HB HIS 64 1HB HIS 64 4.006 20.839 3.678 479 HD1 HIS 64 HD1 HIS 64 6.572 23.463 3.096 480 HD2 HIS 64 HD2 HIS 64 3.010 22.179 1.384 481 HE1 HIS 64 HE1 HIS 64 6.456 24.581 0.855 482 HE2 HIS 64 HE2 HIS 64 4.233 23.905 -0.097 483 H HIS 65 H HIS 65 2.478 24.688 4.509 484 HA HIS 65 HA HIS 65 -0.203 23.636 4.349 485 1HB HIS 65 2HB HIS 65 0.966 26.392 3.977 486 2HB HIS 65 1HB HIS 65 -0.729 26.059 3.639 487 HD1 HIS 65 HD1 HIS 65 0.857 27.725 6.076 488 HD2 HIS 65 HD2 HIS 65 -1.513 24.324 6.270 489 HE1 HIS 65 HE1 HIS 65 -0.026 27.660 8.421 490 HE2 HIS 65 HE2 HIS 65 -1.607 25.707 8.446 491 H HIS 66 H HIS 66 -1.629 24.396 2.496 492 HA HIS 66 HA HIS 66 -0.360 24.428 -0.136 493 1HB HIS 66 2HB HIS 66 -1.718 22.573 -0.986 494 2HB HIS 66 1HB HIS 66 -0.715 22.025 0.353 495 HD1 HIS 66 HD1 HIS 66 -4.271 22.650 -0.615 496 HD2 HIS 66 HD2 HIS 66 -2.135 21.244 2.661 497 HE1 HIS 66 HE1 HIS 66 -5.981 21.634 0.912 498 HE2 HIS 66 HE2 HIS 66 -4.656 20.676 2.820 499 H HIS 67 H HIS 67 -2.095 26.131 1.695 500 HA HIS 67 HA HIS 67 -4.527 26.444 0.069 501 1HB HIS 67 2HB HIS 67 -4.741 26.207 2.552 502 2HB HIS 67 1HB HIS 67 -3.841 27.707 2.742 503 HD1 HIS 67 HD1 HIS 67 -7.202 26.367 2.026 504 HD2 HIS 67 HD2 HIS 67 -5.292 30.054 1.950 505 HE1 HIS 67 HE1 HIS 67 -9.035 28.071 1.901 506 HE2 HIS 67 HE2 HIS 67 -7.859 30.284 1.740 Start of MODEL 17 1 1H MET 1 1H MET 1 -8.594 8.291 20.546 2 2H MET 1 2H MET 1 -6.939 8.075 20.298 3 3H MET 1 3H MET 1 -7.626 7.678 21.792 4 HA MET 1 HA MET 1 -7.173 5.690 20.532 5 1HB MET 1 2HB MET 1 -10.135 6.313 20.702 6 2HB MET 1 1HB MET 1 -9.434 4.703 20.587 7 1HG MET 1 2HG MET 1 -9.111 6.646 22.866 8 2HG MET 1 1HG MET 1 -10.068 5.165 22.862 9 1HE MET 1 1HE MET 1 -7.984 5.807 25.131 10 2HE MET 1 2HE MET 1 -7.162 4.255 25.298 11 3HE MET 1 3HE MET 1 -8.910 4.309 25.066 12 H THR 2 H THR 2 -7.027 4.660 18.602 13 HA THR 2 HA THR 2 -7.600 6.074 16.178 14 HB THR 2 HB THR 2 -6.925 3.875 15.070 15 HG1 THR 2 HG1 THR 2 -5.675 2.818 17.172 16 1HG2 THR 2 1HG2 THR 2 -5.320 5.688 15.403 17 2HG2 THR 2 2HG2 THR 2 -4.547 4.122 15.656 18 3HG2 THR 2 3HG2 THR 2 -4.995 5.117 17.042 19 H ILE 3 H ILE 3 -8.876 5.210 14.383 20 HA ILE 3 HA ILE 3 -11.532 4.460 15.157 21 HB ILE 3 HB ILE 3 -10.330 4.472 12.369 22 1HG1 ILE 3 2HG1 ILE 3 -11.727 6.708 13.872 23 2HG1 ILE 3 1HG1 ILE 3 -10.010 6.646 13.497 24 1HG2 ILE 3 1HG2 ILE 3 -13.202 4.693 13.292 25 2HG2 ILE 3 2HG2 ILE 3 -12.474 3.304 12.483 26 3HG2 ILE 3 3HG2 ILE 3 -12.650 4.835 11.625 27 1HD1 ILE 3 1HD1 ILE 3 -11.207 8.127 11.990 28 2HD1 ILE 3 2HD1 ILE 3 -12.242 6.794 11.483 29 3HD1 ILE 3 3HD1 ILE 3 -10.517 6.758 11.117 30 H GLN 4 H GLN 4 -8.725 2.710 14.694 31 HA GLN 4 HA GLN 4 -8.223 0.519 14.888 32 1HB GLN 4 2HB GLN 4 -11.206 0.109 15.216 33 2HB GLN 4 1HB GLN 4 -9.985 -1.127 15.487 34 1HG GLN 4 2HG GLN 4 -9.027 0.240 17.294 35 2HG GLN 4 1HG GLN 4 -10.294 1.438 17.042 36 1HE2 GLN 4 1HE2 GLN 4 -12.329 -0.604 16.515 37 2HE2 GLN 4 2HE2 GLN 4 -12.705 -1.298 18.050 38 H ALA 5 H ALA 5 -9.477 1.820 12.277 39 HA ALA 5 HA ALA 5 -9.348 -0.704 10.743 40 1HB ALA 5 1HB ALA 5 -11.009 0.145 9.181 41 2HB ALA 5 2HB ALA 5 -11.160 1.630 10.122 42 3HB ALA 5 3HB ALA 5 -11.665 0.089 10.816 43 HA PRO 6 HA PRO 6 -6.315 2.146 8.793 44 1HB PRO 6 2HB PRO 6 -4.017 1.042 9.629 45 2HB PRO 6 1HB PRO 6 -4.952 2.122 10.669 46 1HG PRO 6 2HG PRO 6 -4.604 -0.809 10.840 47 2HG PRO 6 1HG PRO 6 -5.023 0.349 12.110 48 1HD PRO 6 2HD PRO 6 -6.795 -1.351 10.583 49 2HD PRO 6 1HD PRO 6 -7.206 -0.228 11.897 50 H GLU 7 H GLU 7 -7.004 1.273 6.751 51 HA GLU 7 HA GLU 7 -5.897 -1.250 5.869 52 1HB GLU 7 2HB GLU 7 -6.997 -0.623 3.657 53 2HB GLU 7 1HB GLU 7 -8.065 -0.853 5.031 54 1HG GLU 7 2HG GLU 7 -8.820 1.042 3.818 55 2HG GLU 7 1HG GLU 7 -8.136 1.606 5.335 56 H THR 8 H THR 8 -4.481 1.495 6.355 57 HA THR 8 HA THR 8 -2.906 1.695 3.905 58 HB THR 8 HB THR 8 -2.809 3.295 6.477 59 HG1 THR 8 HG1 THR 8 -4.594 3.578 4.897 60 1HG2 THR 8 1HG2 THR 8 -0.566 3.230 5.512 61 2HG2 THR 8 2HG2 THR 8 -1.282 4.823 5.271 62 3HG2 THR 8 3HG2 THR 8 -1.213 3.677 3.933 63 H LYS 9 H LYS 9 -1.261 0.346 3.624 64 HA LYS 9 HA LYS 9 -0.073 -0.995 5.955 65 1HB LYS 9 2HB LYS 9 -1.180 -2.288 4.057 66 2HB LYS 9 1HB LYS 9 0.159 -1.781 3.040 67 1HG LYS 9 2HG LYS 9 0.632 -3.983 3.793 68 2HG LYS 9 1HG LYS 9 1.709 -2.895 4.668 69 1HD LYS 9 2HD LYS 9 0.423 -3.064 6.659 70 2HD LYS 9 1HD LYS 9 -0.921 -3.837 5.810 71 1HE LYS 9 2HE LYS 9 0.537 -5.795 5.374 72 2HE LYS 9 1HE LYS 9 1.818 -5.020 6.304 73 1HZ LYS 9 1HZ LYS 9 0.549 -6.649 7.601 74 2HZ LYS 9 2HZ LYS 9 -0.854 -5.734 7.383 75 3HZ LYS 9 3HZ LYS 9 0.443 -5.095 8.258 76 H ILE 10 H ILE 10 1.760 -0.014 6.640 77 HA ILE 10 HA ILE 10 3.474 1.472 4.851 78 HB ILE 10 HB ILE 10 3.942 0.742 7.754 79 1HG1 ILE 10 2HG1 ILE 10 2.772 3.282 6.571 80 2HG1 ILE 10 1HG1 ILE 10 1.855 2.040 7.414 81 1HG2 ILE 10 1HG2 ILE 10 5.242 2.852 6.020 82 2HG2 ILE 10 2HG2 ILE 10 6.000 1.373 6.609 83 3HG2 ILE 10 3HG2 ILE 10 5.522 2.630 7.749 84 1HD1 ILE 10 1HD1 ILE 10 4.034 3.737 8.610 85 2HD1 ILE 10 2HD1 ILE 10 3.108 2.497 9.456 86 3HD1 ILE 10 3HD1 ILE 10 2.298 3.943 8.853 87 H VAL 11 H VAL 11 4.405 0.100 3.384 88 HA VAL 11 HA VAL 11 5.740 -2.342 4.318 89 HB VAL 11 HB VAL 11 5.422 -1.533 1.428 90 1HG1 VAL 11 1HG1 VAL 11 6.932 -3.419 2.007 91 2HG1 VAL 11 2HG1 VAL 11 5.577 -3.903 0.990 92 3HG1 VAL 11 3HG1 VAL 11 5.557 -4.265 2.716 93 1HG2 VAL 11 1HG2 VAL 11 3.196 -1.399 2.416 94 2HG2 VAL 11 2HG2 VAL 11 3.391 -3.005 3.118 95 3HG2 VAL 11 3HG2 VAL 11 3.316 -2.811 1.366 96 H ASP 12 H ASP 12 7.879 -2.882 3.540 97 HA ASP 12 HA ASP 12 9.645 -0.545 3.440 98 1HB ASP 12 2HB ASP 12 10.033 -2.243 5.176 99 2HB ASP 12 1HB ASP 12 10.240 -3.477 3.938 100 H LYS 13 H LYS 13 8.208 -2.518 1.202 101 HA LYS 13 HA LYS 13 10.360 -2.113 -0.761 102 1HB LYS 13 2HB LYS 13 8.863 -4.713 -0.329 103 2HB LYS 13 1HB LYS 13 9.937 -4.392 -1.684 104 1HG LYS 13 2HG LYS 13 11.830 -4.197 -0.188 105 2HG LYS 13 1HG LYS 13 10.778 -4.383 1.215 106 1HD LYS 13 2HD LYS 13 11.229 -6.466 -0.932 107 2HD LYS 13 1HD LYS 13 11.965 -6.469 0.672 108 1HE LYS 13 2HE LYS 13 9.720 -6.611 1.680 109 2HE LYS 13 1HE LYS 13 9.010 -6.656 0.067 110 1HZ LYS 13 1HZ LYS 13 10.172 -8.717 -0.364 111 2HZ LYS 13 2HZ LYS 13 9.228 -8.866 1.030 112 3HZ LYS 13 3HZ LYS 13 10.901 -8.661 1.162 113 H SER 14 H SER 14 9.652 -1.990 -2.953 114 HA SER 14 HA SER 14 6.961 -0.993 -3.303 115 1HB SER 14 2HB SER 14 7.649 -0.647 -5.658 116 2HB SER 14 1HB SER 14 8.804 0.040 -4.528 117 HG SER 14 HG SER 14 10.074 -1.051 -5.872 118 H ARG 15 H ARG 15 8.774 -3.850 -4.328 119 HA ARG 15 HA ARG 15 6.581 -5.048 -5.742 120 1HB ARG 15 2HB ARG 15 9.265 -6.056 -4.801 121 2HB ARG 15 1HB ARG 15 8.096 -7.120 -5.575 122 1HG ARG 15 2HG ARG 15 8.221 -5.961 -7.619 123 2HG ARG 15 1HG ARG 15 9.015 -4.571 -6.875 124 1HD ARG 15 2HD ARG 15 10.295 -7.297 -6.937 125 2HD ARG 15 1HD ARG 15 10.469 -6.151 -8.269 126 HE ARG 15 HE ARG 15 11.133 -4.844 -5.881 127 1HH1 ARG 15 1HH1 ARG 15 12.332 -7.416 -7.836 128 2HH1 ARG 15 2HH1 ARG 15 13.986 -7.055 -7.492 129 1HH2 ARG 15 1HH2 ARG 15 13.250 -4.365 -5.466 130 2HH2 ARG 15 2HH2 ARG 15 14.503 -5.346 -6.149 131 H VAL 16 H VAL 16 4.810 -5.254 -4.444 132 HA VAL 16 HA VAL 16 5.092 -6.806 -1.943 133 HB VAL 16 HB VAL 16 2.844 -4.928 -2.714 134 1HG1 VAL 16 1HG1 VAL 16 2.094 -6.682 -1.216 135 2HG1 VAL 16 2HG1 VAL 16 2.184 -5.154 -0.340 136 3HG1 VAL 16 3HG1 VAL 16 3.446 -6.369 -0.126 137 1HG2 VAL 16 1HG2 VAL 16 3.778 -3.391 -1.047 138 2HG2 VAL 16 2HG2 VAL 16 4.932 -3.702 -2.345 139 3HG2 VAL 16 3HG2 VAL 16 5.130 -4.494 -0.782 140 H ALA 17 H ALA 17 3.904 -8.640 -1.641 141 HA ALA 17 HA ALA 17 2.441 -9.665 -3.970 142 1HB ALA 17 1HB ALA 17 2.685 -11.866 -2.927 143 2HB ALA 17 2HB ALA 17 3.449 -11.120 -1.523 144 3HB ALA 17 3HB ALA 17 4.247 -11.059 -3.094 145 H CYS 18 H CYS 18 0.288 -9.467 -3.974 146 HA CYS 18 HA CYS 18 -1.311 -8.963 -1.683 147 1HB CYS 18 2HB CYS 18 -2.180 -8.259 -3.777 148 2HB CYS 18 1HB CYS 18 -1.981 -9.857 -4.487 149 HG CYS 18 HG CYS 18 -4.429 -8.733 -2.418 150 H ASP 19 H ASP 19 -2.030 -10.324 -0.172 151 HA ASP 19 HA ASP 19 -1.834 -13.214 -0.623 152 1HB ASP 19 2HB ASP 19 -0.711 -12.272 1.365 153 2HB ASP 19 1HB ASP 19 -2.256 -11.657 1.939 154 H GLY 20 H GLY 20 -4.099 -11.279 1.355 155 1HA GLY 20 2HA GLY 20 -6.405 -11.438 -0.057 156 2HA GLY 20 1HA GLY 20 -6.283 -13.047 0.638 157 H GLY 21 H GLY 21 -8.473 -11.882 1.386 158 1HA GLY 21 2HA GLY 21 -8.074 -10.542 3.967 159 2HA GLY 21 1HA GLY 21 -9.621 -10.895 3.200 160 H GLU 22 H GLU 22 -10.668 -12.804 3.665 161 HA GLU 22 HA GLU 22 -9.521 -14.607 5.644 162 1HB GLU 22 2HB GLU 22 -12.134 -14.886 4.135 163 2HB GLU 22 1HB GLU 22 -11.665 -15.742 5.597 164 1HG GLU 22 2HG GLU 22 -11.708 -13.623 6.838 165 2HG GLU 22 1HG GLU 22 -12.210 -12.783 5.369 166 H GLY 23 H GLY 23 -9.506 -17.014 5.174 167 1HA GLY 23 2HA GLY 23 -8.104 -17.873 2.989 168 2HA GLY 23 1HA GLY 23 -9.270 -18.882 3.825 169 H ALA 24 H ALA 24 -11.672 -17.846 3.180 170 HA ALA 24 HA ALA 24 -12.149 -18.697 0.531 171 1HB ALA 24 1HB ALA 24 -13.951 -17.042 2.301 172 2HB ALA 24 2HB ALA 24 -13.820 -18.800 2.337 173 3HB ALA 24 3HB ALA 24 -14.442 -17.991 0.899 174 H LEU 25 H LEU 25 -11.084 -15.677 1.707 175 HA LEU 25 HA LEU 25 -11.707 -14.340 -0.856 176 1HB LEU 25 2HB LEU 25 -10.953 -13.132 1.819 177 2HB LEU 25 1HB LEU 25 -11.269 -12.225 0.355 178 HG LEU 25 HG LEU 25 -13.296 -13.909 1.843 179 1HD1 LEU 25 1HD1 LEU 25 -12.712 -11.905 3.084 180 2HD1 LEU 25 2HD1 LEU 25 -14.334 -11.752 2.409 181 3HD1 LEU 25 3HD1 LEU 25 -12.981 -10.912 1.652 182 1HD2 LEU 25 1HD2 LEU 25 -13.611 -12.128 -0.578 183 2HD2 LEU 25 2HD2 LEU 25 -14.933 -12.873 0.318 184 3HD2 LEU 25 3HD2 LEU 25 -13.772 -13.885 -0.537 185 H GLY 26 H GLY 26 -9.465 -16.246 -0.028 186 1HA GLY 26 2HA GLY 26 -7.055 -14.690 0.073 187 2HA GLY 26 1HA GLY 26 -7.169 -16.431 -0.106 188 H HIS 27 H HIS 27 -6.017 -13.781 -1.545 189 HA HIS 27 HA HIS 27 -6.582 -14.547 -4.310 190 1HB HIS 27 2HB HIS 27 -4.887 -12.256 -3.269 191 2HB HIS 27 1HB HIS 27 -5.471 -12.472 -4.917 192 HD1 HIS 27 HD1 HIS 27 -6.229 -10.546 -2.041 193 HD2 HIS 27 HD2 HIS 27 -8.533 -12.652 -4.797 194 HE1 HIS 27 HE1 HIS 27 -8.564 -9.646 -1.799 195 HE2 HIS 27 HE2 HIS 27 -9.958 -11.017 -3.385 196 HA PRO 28 HA PRO 28 -3.092 -17.242 -4.014 197 1HB PRO 28 2HB PRO 28 -3.070 -18.218 -6.532 198 2HB PRO 28 1HB PRO 28 -4.358 -18.595 -5.379 199 1HG PRO 28 2HG PRO 28 -4.337 -16.561 -7.586 200 2HG PRO 28 1HG PRO 28 -5.605 -17.720 -7.151 201 1HD PRO 28 2HD PRO 28 -5.669 -15.110 -6.394 202 2HD PRO 28 1HD PRO 28 -6.385 -16.414 -5.424 203 H ARG 29 H ARG 29 -2.089 -14.614 -4.229 204 HA ARG 29 HA ARG 29 -0.055 -13.787 -4.322 205 1HB ARG 29 2HB ARG 29 0.873 -15.947 -3.993 206 2HB ARG 29 1HB ARG 29 0.579 -16.410 -5.656 207 1HG ARG 29 2HG ARG 29 2.418 -14.135 -5.029 208 2HG ARG 29 1HG ARG 29 2.970 -15.799 -4.892 209 1HD ARG 29 2HD ARG 29 1.929 -16.036 -7.269 210 2HD ARG 29 1HD ARG 29 2.079 -14.284 -7.298 211 HE ARG 29 HE ARG 29 4.515 -15.607 -6.548 212 1HH1 ARG 29 1HH1 ARG 29 2.600 -14.578 -9.217 213 2HH1 ARG 29 2HH1 ARG 29 3.941 -14.530 -10.304 214 1HH2 ARG 29 1HH2 ARG 29 6.217 -15.577 -7.945 215 2HH2 ARG 29 2HH2 ARG 29 5.975 -15.094 -9.591 216 H VAL 30 H VAL 30 -0.564 -12.087 -5.412 217 HA VAL 30 HA VAL 30 0.463 -11.977 -8.170 218 HB VAL 30 HB VAL 30 -1.153 -10.166 -8.733 219 1HG1 VAL 30 1HG1 VAL 30 -1.567 -12.449 -9.490 220 2HG1 VAL 30 2HG1 VAL 30 -3.086 -11.628 -9.130 221 3HG1 VAL 30 3HG1 VAL 30 -2.429 -12.806 -7.992 222 1HG2 VAL 30 1HG2 VAL 30 -3.173 -9.865 -7.376 223 2HG2 VAL 30 2HG2 VAL 30 -1.727 -9.452 -6.457 224 3HG2 VAL 30 3HG2 VAL 30 -2.543 -10.992 -6.173 225 H TRP 31 H TRP 31 1.704 -10.124 -8.655 226 HA TRP 31 HA TRP 31 2.671 -8.787 -6.206 227 1HB TRP 31 2HB TRP 31 4.115 -9.551 -8.747 228 2HB TRP 31 1HB TRP 31 4.823 -8.517 -7.510 229 HD1 TRP 31 HD TRP 31 3.581 -12.148 -7.985 230 HE1 TRP 31 HE1 TRP 31 4.744 -13.630 -6.229 231 HE3 TRP 31 HE3 TRP 31 6.011 -8.511 -5.333 232 HZ2 TRP 31 HZ2 TRP 31 6.471 -13.300 -4.021 233 HZ3 TRP 31 HZ3 TRP 31 7.399 -9.178 -3.414 234 HH2 TRP 31 HH TRP 31 7.622 -11.525 -2.774 235 H LEU 32 H LEU 32 2.392 -6.695 -5.984 236 HA LEU 32 HA LEU 32 1.814 -5.026 -8.341 237 1HB LEU 32 2HB LEU 32 1.313 -4.511 -5.398 238 2HB LEU 32 1HB LEU 32 0.954 -3.375 -6.684 239 HG LEU 32 HG LEU 32 -0.636 -5.116 -7.633 240 1HD1 LEU 32 1HD1 LEU 32 -1.475 -6.830 -6.087 241 2HD1 LEU 32 2HD1 LEU 32 -0.210 -6.407 -4.934 242 3HD1 LEU 32 3HD1 LEU 32 0.218 -7.091 -6.501 243 1HD2 LEU 32 1HD2 LEU 32 -1.208 -3.970 -4.896 244 2HD2 LEU 32 2HD2 LEU 32 -2.425 -4.586 -6.015 245 3HD2 LEU 32 3HD2 LEU 32 -1.465 -3.173 -6.450 246 H GLN 33 H GLN 33 2.755 -2.841 -8.392 247 HA GLN 33 HA GLN 33 5.399 -2.700 -7.076 248 1HB GLN 33 2HB GLN 33 5.822 -3.256 -9.354 249 2HB GLN 33 1HB GLN 33 4.658 -2.078 -9.938 250 1HG GLN 33 2HG GLN 33 6.992 -1.400 -10.309 251 2HG GLN 33 1HG GLN 33 6.102 -0.258 -9.308 252 1HE2 GLN 33 1HE2 GLN 33 7.332 -3.287 -8.050 253 2HE2 GLN 33 2HE2 GLN 33 8.539 -2.582 -7.042 254 H ILE 34 H ILE 34 5.272 -1.156 -5.606 255 HA ILE 34 HA ILE 34 3.544 1.100 -5.739 256 HB ILE 34 HB ILE 34 5.966 0.674 -3.973 257 1HG1 ILE 34 2HG1 ILE 34 3.042 0.092 -3.406 258 2HG1 ILE 34 1HG1 ILE 34 4.266 -1.125 -3.758 259 1HG2 ILE 34 1HG2 ILE 34 4.888 2.308 -2.476 260 2HG2 ILE 34 2HG2 ILE 34 3.635 2.571 -3.689 261 3HG2 ILE 34 3HG2 ILE 34 5.308 3.004 -4.042 262 1HD1 ILE 34 1HD1 ILE 34 4.231 0.716 -1.376 263 2HD1 ILE 34 2HD1 ILE 34 5.468 -0.489 -1.725 264 3HD1 ILE 34 3HD1 ILE 34 3.817 -0.998 -1.382 265 HA PRO 35 HA PRO 35 6.422 3.506 -8.302 266 1HB PRO 35 2HB PRO 35 4.721 5.440 -9.035 267 2HB PRO 35 1HB PRO 35 4.562 3.797 -9.675 268 1HG PRO 35 2HG PRO 35 3.058 5.107 -7.429 269 2HG PRO 35 1HG PRO 35 2.421 4.139 -8.767 270 1HD PRO 35 2HD PRO 35 2.886 3.129 -6.262 271 2HD PRO 35 1HD PRO 35 2.957 2.142 -7.736 272 H GLU 36 H GLU 36 7.700 5.297 -7.916 273 HA GLU 36 HA GLU 36 7.798 6.421 -5.325 274 1HB GLU 36 2HB GLU 36 9.060 7.476 -7.872 275 2HB GLU 36 1HB GLU 36 9.494 7.966 -6.242 276 1HG GLU 36 2HG GLU 36 11.152 6.448 -7.001 277 2HG GLU 36 1HG GLU 36 10.187 5.609 -5.792 278 H ASP 37 H ASP 37 6.215 7.419 -8.249 279 HA ASP 37 HA ASP 37 5.775 10.133 -7.806 280 1HB ASP 37 2HB ASP 37 3.927 8.164 -9.182 281 2HB ASP 37 1HB ASP 37 3.950 9.913 -9.415 282 H THR 38 H THR 38 3.677 7.380 -6.944 283 HA THR 38 HA THR 38 1.844 9.146 -5.508 284 HB THR 38 HB THR 38 0.425 7.186 -5.230 285 HG1 THR 38 HG1 THR 38 1.113 5.145 -5.914 286 1HG2 THR 38 1HG2 THR 38 0.005 6.611 -7.579 287 2HG2 THR 38 2HG2 THR 38 1.562 7.306 -8.033 288 3HG2 THR 38 3HG2 THR 38 0.287 8.342 -7.388 289 H GLY 39 H GLY 39 3.908 6.322 -4.827 290 1HA GLY 39 2HA GLY 39 5.139 6.017 -2.816 291 2HA GLY 39 1HA GLY 39 4.060 7.144 -2.004 292 H TRP 40 H TRP 40 2.179 5.127 -3.843 293 HA TRP 40 HA TRP 40 1.974 2.928 -1.976 294 1HB TRP 40 2HB TRP 40 -0.394 3.443 -1.352 295 2HB TRP 40 1HB TRP 40 0.772 4.591 -0.703 296 HD1 TRP 40 HD TRP 40 0.623 7.101 -1.524 297 HE1 TRP 40 HE1 TRP 40 -1.147 8.413 -2.850 298 HE3 TRP 40 HE3 TRP 40 -2.144 3.177 -3.288 299 HZ2 TRP 40 HZ2 TRP 40 -3.408 7.860 -4.437 300 HZ3 TRP 40 HZ3 TRP 40 -4.094 3.657 -4.708 301 HH2 TRP 40 HH TRP 40 -4.712 5.954 -5.269 302 H VAL 41 H VAL 41 0.248 1.381 -2.565 303 HA VAL 41 HA VAL 41 -0.943 1.741 -5.221 304 HB VAL 41 HB VAL 41 1.170 0.496 -5.592 305 1HG1 VAL 41 1HG1 VAL 41 1.414 -1.803 -4.776 306 2HG1 VAL 41 2HG1 VAL 41 -0.070 -1.630 -3.839 307 3HG1 VAL 41 3HG1 VAL 41 1.342 -0.649 -3.442 308 1HG2 VAL 41 1HG2 VAL 41 -1.342 -1.115 -6.059 309 2HG2 VAL 41 2HG2 VAL 41 0.194 -1.354 -6.893 310 3HG2 VAL 41 3HG2 VAL 41 -0.700 0.153 -7.107 311 H GLU 42 H GLU 42 -2.975 0.838 -5.409 312 HA GLU 42 HA GLU 42 -4.086 -0.289 -2.927 313 1HB GLU 42 2HB GLU 42 -6.272 0.342 -3.799 314 2HB GLU 42 1HB GLU 42 -5.178 1.719 -3.846 315 1HG GLU 42 2HG GLU 42 -4.867 1.467 -6.215 316 2HG GLU 42 1HG GLU 42 -5.789 -0.037 -6.220 317 H CYS 43 H CYS 43 -5.243 -2.213 -2.847 318 HA CYS 43 HA CYS 43 -5.100 -3.957 -5.213 319 1HB CYS 43 2HB CYS 43 -5.850 -4.566 -2.345 320 2HB CYS 43 1HB CYS 43 -5.824 -5.756 -3.643 321 HG CYS 43 HG CYS 43 -2.924 -4.295 -3.663 322 HA PRO 44 HA PRO 44 -9.300 -2.674 -6.043 323 1HB PRO 44 2HB PRO 44 -9.706 -4.102 -8.301 324 2HB PRO 44 1HB PRO 44 -8.630 -2.699 -8.248 325 1HG PRO 44 2HG PRO 44 -7.938 -5.618 -8.104 326 2HG PRO 44 1HG PRO 44 -7.171 -4.338 -9.063 327 1HD PRO 44 2HD PRO 44 -6.141 -5.217 -6.708 328 2HD PRO 44 1HD PRO 44 -5.957 -3.541 -7.267 329 H TYR 45 H TYR 45 -8.703 -5.228 -4.326 330 HA TYR 45 HA TYR 45 -11.325 -6.506 -4.794 331 1HB TYR 45 2HB TYR 45 -8.935 -7.721 -3.384 332 2HB TYR 45 1HB TYR 45 -10.462 -8.522 -3.741 333 HD1 TYR 45 HD1 TYR 45 -11.051 -9.019 -6.130 334 HD2 TYR 45 HD2 TYR 45 -7.198 -7.602 -5.002 335 HE1 TYR 45 HE1 TYR 45 -10.137 -9.813 -8.268 336 HE2 TYR 45 HE2 TYR 45 -6.273 -8.398 -7.136 337 HH TYR 45 HH TYR 45 -8.236 -9.369 -9.744 338 H CYS 46 H CYS 46 -9.313 -6.816 -1.901 339 HA CYS 46 HA CYS 46 -10.940 -5.048 -0.292 340 1HB CYS 46 2HB CYS 46 -11.293 -8.043 -0.128 341 2HB CYS 46 1HB CYS 46 -11.648 -7.001 1.244 342 HG CYS 46 HG CYS 46 -13.718 -5.638 0.045 343 H ASP 47 H ASP 47 -8.071 -5.826 -0.941 344 HA ASP 47 HA ASP 47 -7.029 -6.996 1.477 345 1HB ASP 47 2HB ASP 47 -5.492 -5.837 -0.852 346 2HB ASP 47 1HB ASP 47 -4.906 -6.990 0.342 347 H CYS 48 H CYS 48 -5.318 -4.291 -0.022 348 HA CYS 48 HA CYS 48 -5.875 -2.435 2.105 349 1HB CYS 48 2HB CYS 48 -3.162 -3.792 2.025 350 2HB CYS 48 1HB CYS 48 -3.533 -2.359 2.975 351 HG CYS 48 HG CYS 48 -5.765 -4.203 4.087 352 H LYS 49 H LYS 49 -4.393 -0.505 1.991 353 HA LYS 49 HA LYS 49 -3.457 0.068 -0.736 354 1HB LYS 49 2HB LYS 49 -4.986 1.710 0.389 355 2HB LYS 49 1HB LYS 49 -3.763 1.948 1.629 356 1HG LYS 49 2HG LYS 49 -2.206 2.605 -0.308 357 2HG LYS 49 1HG LYS 49 -3.679 2.733 -1.267 358 1HD LYS 49 2HD LYS 49 -2.966 4.299 1.217 359 2HD LYS 49 1HD LYS 49 -3.084 4.913 -0.430 360 1HE LYS 49 2HE LYS 49 -5.093 5.604 0.432 361 2HE LYS 49 1HE LYS 49 -5.562 4.048 -0.243 362 1HZ LYS 49 1HZ LYS 49 -5.456 3.062 1.918 363 2HZ LYS 49 2HZ LYS 49 -6.391 4.463 2.038 364 3HZ LYS 49 3HZ LYS 49 -4.803 4.464 2.596 365 H TYR 50 H TYR 50 -1.351 -0.599 -0.991 366 HA TYR 50 HA TYR 50 0.375 -0.843 1.322 367 1HB TYR 50 2HB TYR 50 0.811 -1.522 -1.591 368 2HB TYR 50 1HB TYR 50 1.983 -1.838 -0.315 369 HD1 TYR 50 HD2 TYR 50 1.331 -3.408 1.564 370 HD2 TYR 50 HD1 TYR 50 -0.985 -3.034 -1.989 371 HE1 TYR 50 HE2 TYR 50 0.244 -5.554 2.055 372 HE2 TYR 50 HE1 TYR 50 -2.078 -5.185 -1.501 373 HH TYR 50 HH TYR 50 -1.763 -7.175 -0.253 374 H VAL 51 H VAL 51 1.163 1.031 2.052 375 HA VAL 51 HA VAL 51 2.251 3.031 0.211 376 HB VAL 51 HB VAL 51 1.908 3.109 3.221 377 1HG1 VAL 51 1HG1 VAL 51 3.762 4.537 2.521 378 2HG1 VAL 51 2HG1 VAL 51 2.387 5.513 3.036 379 3HG1 VAL 51 3HG1 VAL 51 2.729 5.313 1.318 380 1HG2 VAL 51 1HG2 VAL 51 0.072 4.674 2.752 381 2HG2 VAL 51 2HG2 VAL 51 -0.225 3.091 2.036 382 3HG2 VAL 51 3HG2 VAL 51 0.309 4.434 1.022 383 H LEU 52 H LEU 52 4.357 3.087 -0.290 384 HA LEU 52 HA LEU 52 6.320 1.489 1.096 385 1HB LEU 52 2HB LEU 52 6.493 1.734 -1.299 386 2HB LEU 52 1HB LEU 52 6.551 3.481 -1.167 387 HG LEU 52 HG LEU 52 8.749 3.341 -0.072 388 1HD1 LEU 52 1HD1 LEU 52 8.492 0.365 -0.535 389 2HD1 LEU 52 2HD1 LEU 52 8.523 1.185 1.027 390 3HD1 LEU 52 3HD1 LEU 52 9.954 1.197 -0.004 391 1HD2 LEU 52 1HD2 LEU 52 8.599 1.826 -2.685 392 2HD2 LEU 52 2HD2 LEU 52 10.037 2.612 -2.023 393 3HD2 LEU 52 3HD2 LEU 52 8.641 3.580 -2.497 394 H LYS 53 H LYS 53 7.404 2.106 2.868 395 HA LYS 53 HA LYS 53 7.132 4.685 3.987 396 1HB LYS 53 2HB LYS 53 7.508 2.657 5.342 397 2HB LYS 53 1HB LYS 53 9.156 2.555 4.725 398 1HG LYS 53 2HG LYS 53 9.806 4.535 5.830 399 2HG LYS 53 1HG LYS 53 8.138 4.993 6.160 400 1HD LYS 53 2HD LYS 53 7.979 2.947 7.632 401 2HD LYS 53 1HD LYS 53 9.729 2.772 7.442 402 1HE LYS 53 2HE LYS 53 9.113 3.990 9.509 403 2HE LYS 53 1HE LYS 53 10.091 4.965 8.411 404 1HZ LYS 53 1HZ LYS 53 8.304 6.292 9.241 405 2HZ LYS 53 2HZ LYS 53 7.152 5.135 8.805 406 3HZ LYS 53 3HZ LYS 53 7.992 5.982 7.608 407 H GLY 54 H GLY 54 8.641 6.359 4.320 408 1HA GLY 54 2HA GLY 54 10.505 7.667 3.814 409 2HA GLY 54 1HA GLY 54 11.136 6.360 2.827 410 H SER 55 H SER 55 7.886 7.242 2.229 411 HA SER 55 HA SER 55 8.677 8.755 -0.187 412 1HB SER 55 2HB SER 55 6.261 6.946 0.144 413 2HB SER 55 1HB SER 55 6.735 7.791 -1.329 414 HG SER 55 HG SER 55 7.672 5.449 -0.259 415 H LYS 56 H LYS 56 6.716 10.079 -1.056 416 HA LYS 56 HA LYS 56 6.133 12.099 0.771 417 1HB LYS 56 2HB LYS 56 4.547 12.960 -0.893 418 2HB LYS 56 1HB LYS 56 6.055 12.452 -1.638 419 1HG LYS 56 2HG LYS 56 5.025 10.407 -2.435 420 2HG LYS 56 1HG LYS 56 3.525 10.806 -1.595 421 1HD LYS 56 2HD LYS 56 3.318 11.326 -3.954 422 2HD LYS 56 1HD LYS 56 3.292 12.814 -3.007 423 1HE LYS 56 2HE LYS 56 5.693 13.140 -3.524 424 2HE LYS 56 1HE LYS 56 5.642 11.695 -4.539 425 1HZ LYS 56 1HZ LYS 56 3.971 12.783 -5.916 426 2HZ LYS 56 2HZ LYS 56 5.396 13.688 -5.860 427 3HZ LYS 56 3HZ LYS 56 4.055 14.169 -4.952 428 H ALA 57 H ALA 57 4.324 9.177 0.088 429 HA ALA 57 HA ALA 57 1.925 9.984 1.436 430 1HB ALA 57 1HB ALA 57 1.929 8.290 -0.343 431 2HB ALA 57 2HB ALA 57 1.208 7.683 1.147 432 3HB ALA 57 3HB ALA 57 2.849 7.207 0.703 433 H ASP 58 H ASP 58 4.919 8.499 2.447 434 HA ASP 58 HA ASP 58 3.905 7.509 4.955 435 1HB ASP 58 2HB ASP 58 5.804 6.407 3.862 436 2HB ASP 58 1HB ASP 58 6.751 7.887 3.970 437 H ALA 59 H ALA 59 2.884 9.617 5.471 438 HA ALA 59 HA ALA 59 4.589 11.132 7.275 439 1HB ALA 59 1HB ALA 59 4.060 13.311 6.331 440 2HB ALA 59 2HB ALA 59 3.127 12.546 5.046 441 3HB ALA 59 3HB ALA 59 4.871 12.302 5.134 442 H LEU 60 H LEU 60 1.453 10.060 6.312 443 HA LEU 60 HA LEU 60 -0.192 11.829 7.732 444 1HB LEU 60 2HB LEU 60 -0.591 8.937 6.967 445 2HB LEU 60 1HB LEU 60 -1.834 9.883 7.759 446 HG LEU 60 HG LEU 60 -1.770 11.478 5.820 447 1HD1 LEU 60 1HD1 LEU 60 -0.049 9.357 4.548 448 2HD1 LEU 60 2HD1 LEU 60 0.460 10.988 4.986 449 3HD1 LEU 60 3HD1 LEU 60 -0.751 10.752 3.730 450 1HD2 LEU 60 1HD2 LEU 60 -2.455 8.607 5.187 451 2HD2 LEU 60 2HD2 LEU 60 -3.023 10.018 4.296 452 3HD2 LEU 60 3HD2 LEU 60 -3.502 9.788 5.979 453 H GLU 61 H GLU 61 0.371 8.451 8.788 454 HA GLU 61 HA GLU 61 0.004 9.319 11.563 455 1HB GLU 61 2HB GLU 61 0.132 6.524 10.403 456 2HB GLU 61 1HB GLU 61 -0.285 6.931 12.062 457 1HG GLU 61 2HG GLU 61 -1.866 7.744 9.623 458 2HG GLU 61 1HG GLU 61 -2.246 6.378 10.666 459 H HIS 62 H HIS 62 1.770 9.756 12.752 460 HA HIS 62 HA HIS 62 3.959 7.951 12.960 461 1HB HIS 62 2HB HIS 62 5.761 9.374 12.102 462 2HB HIS 62 1HB HIS 62 4.616 8.991 10.821 463 HD1 HIS 62 HD1 HIS 62 6.610 11.641 11.599 464 HD2 HIS 62 HD2 HIS 62 2.498 11.388 11.056 465 HE1 HIS 62 HE1 HIS 62 5.868 13.963 11.016 466 HE2 HIS 62 HE2 HIS 62 3.423 13.732 10.469 467 H HIS 63 H HIS 63 4.899 8.168 14.912 468 HA HIS 63 HA HIS 63 4.946 10.789 16.227 469 1HB HIS 63 2HB HIS 63 4.346 9.621 18.422 470 2HB HIS 63 1HB HIS 63 3.038 9.892 17.284 471 HD1 HIS 63 HD1 HIS 63 1.555 7.928 16.984 472 HD2 HIS 63 HD2 HIS 63 5.384 6.803 18.146 473 HE1 HIS 63 HE1 HIS 63 1.461 5.442 17.297 474 HE2 HIS 63 HE2 HIS 63 3.718 4.826 18.212 475 H HIS 64 H HIS 64 6.224 10.351 18.510 476 HA HIS 64 HA HIS 64 8.873 10.187 17.766 477 1HB HIS 64 2HB HIS 64 7.719 9.644 20.510 478 2HB HIS 64 1HB HIS 64 9.410 10.004 20.174 479 HD1 HIS 64 HD1 HIS 64 6.879 11.667 21.679 480 HD2 HIS 64 HD2 HIS 64 9.135 12.634 18.326 481 HE1 HIS 64 HE1 HIS 64 6.694 14.155 21.440 482 HE2 HIS 64 HE2 HIS 64 7.902 14.685 19.299 483 H HIS 65 H HIS 65 9.812 8.551 16.801 484 HA HIS 65 HA HIS 65 10.799 6.562 16.424 485 1HB HIS 65 2HB HIS 65 10.150 5.929 19.314 486 2HB HIS 65 1HB HIS 65 11.338 5.103 18.307 487 HD1 HIS 65 HD1 HIS 65 11.036 7.757 20.720 488 HD2 HIS 65 HD2 HIS 65 13.518 6.968 17.483 489 HE1 HIS 65 HE1 HIS 65 13.043 9.234 21.035 490 HE2 HIS 65 HE2 HIS 65 14.555 8.709 19.095 491 H HIS 66 H HIS 66 8.602 5.079 18.777 492 HA HIS 66 HA HIS 66 6.867 4.069 16.660 493 1HB HIS 66 2HB HIS 66 8.663 2.277 18.291 494 2HB HIS 66 1HB HIS 66 7.188 1.680 17.543 495 HD1 HIS 66 HD1 HIS 66 7.105 1.843 14.882 496 HD2 HIS 66 HD2 HIS 66 10.841 2.368 16.621 497 HE1 HIS 66 HE1 HIS 66 8.757 1.533 13.022 498 HE2 HIS 66 HE2 HIS 66 11.011 1.817 14.097 499 H HIS 67 H HIS 67 7.582 4.279 20.114 500 HA HIS 67 HA HIS 67 5.480 2.907 21.241 501 1HB HIS 67 2HB HIS 67 6.690 5.494 22.232 502 2HB HIS 67 1HB HIS 67 5.692 4.414 23.197 503 HD1 HIS 67 HD1 HIS 67 8.924 5.271 23.309 504 HD2 HIS 67 HD2 HIS 67 7.187 1.570 22.548 505 HE1 HIS 67 HE1 HIS 67 10.675 3.574 23.890 506 HE2 HIS 67 HE2 HIS 67 9.572 1.345 23.530 Start of MODEL 18 1 1H MET 1 1H MET 1 -18.211 11.087 13.345 2 2H MET 1 2H MET 1 -18.206 10.760 11.685 3 3H MET 1 3H MET 1 -17.496 12.175 12.271 4 HA MET 1 HA MET 1 -15.785 10.962 13.383 5 1HB MET 1 2HB MET 1 -15.632 8.517 13.184 6 2HB MET 1 1HB MET 1 -17.120 8.995 13.990 7 1HG MET 1 2HG MET 1 -18.380 8.620 11.949 8 2HG MET 1 1HG MET 1 -16.897 8.210 11.088 9 1HE MET 1 1HE MET 1 -18.732 5.653 14.470 10 2HE MET 1 2HE MET 1 -19.433 7.159 13.883 11 3HE MET 1 3HE MET 1 -17.919 7.184 14.789 12 H THR 2 H THR 2 -14.067 9.443 12.159 13 HA THR 2 HA THR 2 -13.744 10.455 9.439 14 HB THR 2 HB THR 2 -11.601 9.053 9.530 15 HG1 THR 2 HG1 THR 2 -11.227 8.786 12.055 16 1HG2 THR 2 1HG2 THR 2 -11.590 11.473 9.983 17 2HG2 THR 2 2HG2 THR 2 -10.424 10.626 11.004 18 3HG2 THR 2 3HG2 THR 2 -11.965 11.157 11.678 19 H ILE 3 H ILE 3 -12.868 8.671 7.810 20 HA ILE 3 HA ILE 3 -14.760 6.563 7.496 21 HB ILE 3 HB ILE 3 -13.240 5.704 5.734 22 1HG1 ILE 3 2HG1 ILE 3 -11.404 7.969 6.590 23 2HG1 ILE 3 1HG1 ILE 3 -11.087 6.255 6.844 24 1HG2 ILE 3 1HG2 ILE 3 -14.840 7.460 5.186 25 2HG2 ILE 3 2HG2 ILE 3 -13.359 7.663 4.250 26 3HG2 ILE 3 3HG2 ILE 3 -13.668 8.695 5.647 27 1HD1 ILE 3 1HD1 ILE 3 -11.324 7.628 4.170 28 2HD1 ILE 3 2HD1 ILE 3 -10.992 5.915 4.427 29 3HD1 ILE 3 3HD1 ILE 3 -9.829 7.126 4.958 30 H GLN 4 H GLN 4 -11.784 6.916 9.184 31 HA GLN 4 HA GLN 4 -10.712 5.713 10.743 32 1HB GLN 4 2HB GLN 4 -13.236 4.042 10.769 33 2HB GLN 4 1HB GLN 4 -11.983 4.006 12.002 34 1HG GLN 4 2HG GLN 4 -12.433 6.385 12.484 35 2HG GLN 4 1HG GLN 4 -13.730 6.358 11.297 36 1HE2 GLN 4 1HE2 GLN 4 -14.546 3.629 12.099 37 2HE2 GLN 4 2HE2 GLN 4 -15.374 3.827 13.598 38 H ALA 5 H ALA 5 -11.153 4.501 7.753 39 HA ALA 5 HA ALA 5 -10.704 1.752 7.894 40 1HB ALA 5 1HB ALA 5 -10.004 1.914 5.554 41 2HB ALA 5 2HB ALA 5 -9.886 3.668 5.711 42 3HB ALA 5 3HB ALA 5 -11.452 2.872 5.868 43 HA PRO 6 HA PRO 6 -6.335 2.021 9.111 44 1HB PRO 6 2HB PRO 6 -6.271 -0.137 10.656 45 2HB PRO 6 1HB PRO 6 -7.181 1.288 11.172 46 1HG PRO 6 2HG PRO 6 -8.178 -1.277 9.992 47 2HG PRO 6 1HG PRO 6 -8.883 -0.286 11.281 48 1HD PRO 6 2HD PRO 6 -9.626 -0.245 8.565 49 2HD PRO 6 1HD PRO 6 -10.062 0.966 9.784 50 H GLU 7 H GLU 7 -7.310 0.833 6.560 51 HA GLU 7 HA GLU 7 -5.795 -1.660 6.327 52 1HB GLU 7 2HB GLU 7 -6.890 -1.775 4.053 53 2HB GLU 7 1HB GLU 7 -7.992 -1.803 5.423 54 1HG GLU 7 2HG GLU 7 -8.376 0.639 5.081 55 2HG GLU 7 1HG GLU 7 -7.411 0.530 3.610 56 H THR 8 H THR 8 -4.566 1.054 6.515 57 HA THR 8 HA THR 8 -3.104 1.275 3.999 58 HB THR 8 HB THR 8 -2.844 2.823 6.596 59 HG1 THR 8 HG1 THR 8 -3.781 4.500 5.291 60 1HG2 THR 8 1HG2 THR 8 -1.423 3.234 3.956 61 2HG2 THR 8 2HG2 THR 8 -0.676 2.774 5.487 62 3HG2 THR 8 3HG2 THR 8 -1.401 4.370 5.303 63 H LYS 9 H LYS 9 -1.294 0.131 3.610 64 HA LYS 9 HA LYS 9 -0.023 -1.272 5.878 65 1HB LYS 9 2HB LYS 9 -1.177 -2.692 4.189 66 2HB LYS 9 1HB LYS 9 -0.099 -2.061 2.953 67 1HG LYS 9 2HG LYS 9 0.716 -4.196 3.582 68 2HG LYS 9 1HG LYS 9 1.821 -3.002 4.265 69 1HD LYS 9 2HD LYS 9 0.750 -3.229 6.447 70 2HD LYS 9 1HD LYS 9 -0.419 -4.368 5.771 71 1HE LYS 9 2HE LYS 9 1.477 -5.879 5.200 72 2HE LYS 9 1HE LYS 9 2.564 -4.764 6.027 73 1HZ LYS 9 1HZ LYS 9 1.392 -5.156 8.076 74 2HZ LYS 9 2HZ LYS 9 1.888 -6.636 7.424 75 3HZ LYS 9 3HZ LYS 9 0.273 -6.154 7.295 76 H ILE 10 H ILE 10 1.797 -0.189 6.436 77 HA ILE 10 HA ILE 10 3.403 1.180 4.431 78 HB ILE 10 HB ILE 10 3.856 0.932 7.417 79 1HG1 ILE 10 2HG1 ILE 10 2.631 3.175 5.778 80 2HG1 ILE 10 1HG1 ILE 10 1.762 2.109 6.875 81 1HG2 ILE 10 1HG2 ILE 10 5.929 1.413 6.232 82 2HG2 ILE 10 2HG2 ILE 10 5.395 2.839 7.122 83 3HG2 ILE 10 3HG2 ILE 10 5.154 2.747 5.375 84 1HD1 ILE 10 1HD1 ILE 10 2.152 4.273 7.886 85 2HD1 ILE 10 2HD1 ILE 10 3.888 4.092 7.655 86 3HD1 ILE 10 3HD1 ILE 10 3.030 3.018 8.762 87 H VAL 11 H VAL 11 4.546 -0.217 3.190 88 HA VAL 11 HA VAL 11 6.122 -2.348 4.492 89 HB VAL 11 HB VAL 11 6.363 -3.339 2.251 90 1HG1 VAL 11 1HG1 VAL 11 4.467 -4.020 3.630 91 2HG1 VAL 11 2HG1 VAL 11 4.034 -4.034 1.923 92 3HG1 VAL 11 3HG1 VAL 11 3.489 -2.712 2.956 93 1HG2 VAL 11 1HG2 VAL 11 6.312 -1.286 0.921 94 2HG2 VAL 11 2HG2 VAL 11 4.608 -1.062 1.315 95 3HG2 VAL 11 3HG2 VAL 11 5.114 -2.442 0.341 96 H ASP 12 H ASP 12 8.329 -2.757 3.579 97 HA ASP 12 HA ASP 12 9.737 -0.204 3.336 98 1HB ASP 12 2HB ASP 12 10.413 -1.946 5.026 99 2HB ASP 12 1HB ASP 12 10.924 -2.967 3.687 100 H LYS 13 H LYS 13 9.129 -3.117 1.462 101 HA LYS 13 HA LYS 13 10.823 -2.077 -0.717 102 1HB LYS 13 2HB LYS 13 9.802 -4.884 -0.222 103 2HB LYS 13 1HB LYS 13 10.760 -4.395 -1.617 104 1HG LYS 13 2HG LYS 13 12.606 -3.775 -0.127 105 2HG LYS 13 1HG LYS 13 11.647 -4.283 1.265 106 1HD LYS 13 2HD LYS 13 11.575 -6.573 0.364 107 2HD LYS 13 1HD LYS 13 12.557 -6.057 -1.012 108 1HE LYS 13 2HE LYS 13 13.404 -5.959 1.888 109 2HE LYS 13 1HE LYS 13 13.904 -7.178 0.716 110 1HZ LYS 13 1HZ LYS 13 15.041 -5.517 -0.549 111 2HZ LYS 13 2HZ LYS 13 15.546 -5.385 1.059 112 3HZ LYS 13 3HZ LYS 13 14.441 -4.273 0.428 113 H SER 14 H SER 14 10.023 -1.847 -2.800 114 HA SER 14 HA SER 14 7.346 -0.982 -2.999 115 1HB SER 14 2HB SER 14 9.053 -0.028 -4.429 116 2HB SER 14 1HB SER 14 9.346 -1.585 -5.192 117 HG SER 14 HG SER 14 7.484 0.289 -5.768 118 H ARG 15 H ARG 15 8.838 -4.048 -3.994 119 HA ARG 15 HA ARG 15 6.493 -4.990 -5.347 120 1HB ARG 15 2HB ARG 15 9.123 -6.176 -4.603 121 2HB ARG 15 1HB ARG 15 7.797 -7.290 -4.911 122 1HG ARG 15 2HG ARG 15 7.486 -6.302 -7.133 123 2HG ARG 15 1HG ARG 15 8.827 -5.197 -6.827 124 1HD ARG 15 2HD ARG 15 10.375 -7.035 -6.672 125 2HD ARG 15 1HD ARG 15 9.062 -8.204 -6.783 126 HE ARG 15 HE ARG 15 8.857 -7.730 -9.071 127 1HH1 ARG 15 1HH1 ARG 15 11.373 -5.878 -7.608 128 2HH1 ARG 15 2HH1 ARG 15 12.119 -5.508 -9.122 129 1HH2 ARG 15 1HH2 ARG 15 9.846 -7.270 -11.001 130 2HH2 ARG 15 2HH2 ARG 15 11.265 -6.283 -11.019 131 H VAL 16 H VAL 16 4.670 -5.196 -4.209 132 HA VAL 16 HA VAL 16 4.722 -6.573 -1.609 133 HB VAL 16 HB VAL 16 2.413 -5.136 -2.950 134 1HG1 VAL 16 1HG1 VAL 16 2.726 -6.171 -0.129 135 2HG1 VAL 16 2HG1 VAL 16 1.687 -6.860 -1.380 136 3HG1 VAL 16 3HG1 VAL 16 1.355 -5.249 -0.742 137 1HG2 VAL 16 1HG2 VAL 16 2.823 -3.342 -1.306 138 2HG2 VAL 16 2HG2 VAL 16 4.179 -3.552 -2.416 139 3HG2 VAL 16 3HG2 VAL 16 4.279 -4.180 -0.768 140 H ALA 17 H ALA 17 4.669 -8.742 -1.891 141 HA ALA 17 HA ALA 17 3.199 -9.993 -4.042 142 1HB ALA 17 1HB ALA 17 5.332 -10.918 -3.261 143 2HB ALA 17 2HB ALA 17 4.025 -12.092 -3.109 144 3HB ALA 17 3HB ALA 17 4.618 -11.239 -1.682 145 H CYS 18 H CYS 18 1.013 -9.807 -3.837 146 HA CYS 18 HA CYS 18 -0.243 -10.331 -1.236 147 1HB CYS 18 2HB CYS 18 -0.964 -8.323 -2.427 148 2HB CYS 18 1HB CYS 18 -1.428 -9.291 -3.822 149 HG CYS 18 HG CYS 18 -3.041 -8.853 -0.885 150 H ASP 19 H ASP 19 -0.395 -12.509 -0.910 151 HA ASP 19 HA ASP 19 -1.369 -14.349 -2.896 152 1HB ASP 19 2HB ASP 19 -1.116 -14.628 0.117 153 2HB ASP 19 1HB ASP 19 -1.486 -15.946 -0.994 154 H GLY 20 H GLY 20 -2.766 -13.205 0.197 155 1HA GLY 20 2HA GLY 20 -5.161 -12.228 -0.671 156 2HA GLY 20 1HA GLY 20 -5.436 -13.962 -0.574 157 H GLY 21 H GLY 21 -6.989 -12.402 0.943 158 1HA GLY 21 2HA GLY 21 -5.891 -12.626 3.683 159 2HA GLY 21 1HA GLY 21 -7.273 -11.643 3.222 160 H GLU 22 H GLU 22 -9.266 -12.696 2.724 161 HA GLU 22 HA GLU 22 -9.576 -15.376 3.889 162 1HB GLU 22 2HB GLU 22 -11.623 -13.302 3.057 163 2HB GLU 22 1HB GLU 22 -12.021 -14.877 3.731 164 1HG GLU 22 2HG GLU 22 -10.433 -12.735 5.139 165 2HG GLU 22 1HG GLU 22 -12.147 -13.062 5.386 166 H GLY 23 H GLY 23 -11.206 -16.816 2.693 167 1HA GLY 23 2HA GLY 23 -10.312 -17.699 0.280 168 2HA GLY 23 1HA GLY 23 -11.972 -17.895 0.803 169 H ALA 24 H ALA 24 -12.952 -15.311 0.647 170 HA ALA 24 HA ALA 24 -13.523 -15.037 -2.099 171 1HB ALA 24 1HB ALA 24 -13.928 -12.986 0.077 172 2HB ALA 24 2HB ALA 24 -15.029 -14.316 -0.294 173 3HB ALA 24 3HB ALA 24 -14.752 -13.040 -1.481 174 H LEU 25 H LEU 25 -10.960 -13.671 -0.200 175 HA LEU 25 HA LEU 25 -10.241 -11.804 -2.368 176 1HB LEU 25 2HB LEU 25 -9.342 -11.882 0.517 177 2HB LEU 25 1HB LEU 25 -8.763 -10.737 -0.677 178 HG LEU 25 HG LEU 25 -11.604 -10.957 0.337 179 1HD1 LEU 25 1HD1 LEU 25 -10.120 -9.996 1.991 180 2HD1 LEU 25 2HD1 LEU 25 -11.159 -8.740 1.317 181 3HD1 LEU 25 3HD1 LEU 25 -9.477 -8.866 0.799 182 1HD2 LEU 25 1HD2 LEU 25 -10.408 -8.966 -1.599 183 2HD2 LEU 25 2HD2 LEU 25 -12.062 -8.971 -0.988 184 3HD2 LEU 25 3HD2 LEU 25 -11.505 -10.278 -2.030 185 H GLY 26 H GLY 26 -9.677 -14.836 -1.990 186 1HA GLY 26 2HA GLY 26 -6.770 -14.910 -1.888 187 2HA GLY 26 1HA GLY 26 -7.844 -16.281 -2.117 188 H HIS 27 H HIS 27 -5.370 -15.138 -3.575 189 HA HIS 27 HA HIS 27 -6.283 -15.829 -6.236 190 1HB HIS 27 2HB HIS 27 -5.040 -13.646 -7.093 191 2HB HIS 27 1HB HIS 27 -6.741 -13.605 -6.642 192 HD1 HIS 27 HD1 HIS 27 -7.371 -11.829 -5.051 193 HD2 HIS 27 HD2 HIS 27 -3.321 -12.729 -4.822 194 HE1 HIS 27 HE1 HIS 27 -6.408 -10.190 -3.411 195 HE2 HIS 27 HE2 HIS 27 -4.007 -10.875 -3.157 196 HA PRO 28 HA PRO 28 -2.524 -17.945 -6.888 197 1HB PRO 28 2HB PRO 28 -2.001 -15.988 -9.106 198 2HB PRO 28 1HB PRO 28 -1.806 -17.747 -9.095 199 1HG PRO 28 2HG PRO 28 -3.961 -16.639 -10.196 200 2HG PRO 28 1HG PRO 28 -4.091 -18.140 -9.258 201 1HD PRO 28 2HD PRO 28 -4.967 -15.387 -8.551 202 2HD PRO 28 1HD PRO 28 -5.590 -16.952 -7.988 203 H ARG 29 H ARG 29 -1.570 -14.610 -7.801 204 HA ARG 29 HA ARG 29 -0.073 -14.013 -5.598 205 1HB ARG 29 2HB ARG 29 1.222 -15.891 -7.327 206 2HB ARG 29 1HB ARG 29 2.096 -14.372 -7.384 207 1HG ARG 29 2HG ARG 29 1.464 -16.044 -4.971 208 2HG ARG 29 1HG ARG 29 3.034 -15.681 -5.668 209 1HD ARG 29 2HD ARG 29 2.829 -13.366 -5.075 210 2HD ARG 29 1HD ARG 29 1.202 -13.627 -4.481 211 HE ARG 29 HE ARG 29 2.055 -14.376 -2.537 212 1HH1 ARG 29 1HH1 ARG 29 4.598 -14.623 -4.860 213 2HH1 ARG 29 2HH1 ARG 29 5.750 -15.114 -3.670 214 1HH2 ARG 29 1HH2 ARG 29 3.534 -14.983 -1.059 215 2HH2 ARG 29 2HH2 ARG 29 5.162 -15.302 -1.547 216 H VAL 30 H VAL 30 -0.934 -12.116 -5.932 217 HA VAL 30 HA VAL 30 -0.420 -10.589 -8.381 218 HB VAL 30 HB VAL 30 -2.062 -9.781 -5.963 219 1HG1 VAL 30 1HG1 VAL 30 -1.235 -7.851 -7.215 220 2HG1 VAL 30 2HG1 VAL 30 -2.975 -8.034 -7.441 221 3HG1 VAL 30 3HG1 VAL 30 -1.865 -8.537 -8.716 222 1HG2 VAL 30 1HG2 VAL 30 -4.022 -10.292 -7.351 223 2HG2 VAL 30 2HG2 VAL 30 -3.025 -11.725 -7.096 224 3HG2 VAL 30 3HG2 VAL 30 -2.960 -10.868 -8.638 225 H TRP 31 H TRP 31 1.584 -9.751 -8.416 226 HA TRP 31 HA TRP 31 2.772 -8.581 -6.020 227 1HB TRP 31 2HB TRP 31 3.865 -9.078 -8.799 228 2HB TRP 31 1HB TRP 31 4.777 -8.270 -7.531 229 HD1 TRP 31 HD TRP 31 3.069 -11.702 -8.137 230 HE1 TRP 31 HE1 TRP 31 4.435 -13.488 -6.890 231 HE3 TRP 31 HE3 TRP 31 6.483 -8.663 -5.852 232 HZ2 TRP 31 HZ2 TRP 31 6.664 -13.598 -5.165 233 HZ3 TRP 31 HZ3 TRP 31 8.204 -9.691 -4.420 234 HH2 TRP 31 HH TRP 31 8.290 -12.105 -4.087 235 H LEU 32 H LEU 32 2.196 -6.535 -5.562 236 HA LEU 32 HA LEU 32 1.613 -4.644 -7.713 237 1HB LEU 32 2HB LEU 32 1.431 -4.343 -4.707 238 2HB LEU 32 1HB LEU 32 1.009 -3.089 -5.857 239 HG LEU 32 HG LEU 32 -0.699 -4.766 -6.802 240 1HD1 LEU 32 1HD1 LEU 32 0.155 -6.770 -5.707 241 2HD1 LEU 32 2HD1 LEU 32 -1.518 -6.455 -5.243 242 3HD1 LEU 32 3HD1 LEU 32 -0.205 -6.072 -4.127 243 1HD2 LEU 32 1HD2 LEU 32 -2.367 -4.145 -5.108 244 2HD2 LEU 32 2HD2 LEU 32 -1.343 -2.783 -5.557 245 3HD2 LEU 32 3HD2 LEU 32 -1.070 -3.623 -4.032 246 H GLN 33 H GLN 33 2.933 -3.035 -8.352 247 HA GLN 33 HA GLN 33 5.527 -2.704 -6.960 248 1HB GLN 33 2HB GLN 33 5.392 -3.336 -9.442 249 2HB GLN 33 1HB GLN 33 4.776 -1.715 -9.724 250 1HG GLN 33 2HG GLN 33 7.045 -1.545 -10.194 251 2HG GLN 33 1HG GLN 33 6.911 -0.894 -8.562 252 1HE2 GLN 33 1HE2 GLN 33 7.754 -2.106 -6.837 253 2HE2 GLN 33 2HE2 GLN 33 8.862 -3.406 -7.092 254 H ILE 34 H ILE 34 5.377 -1.088 -5.487 255 HA ILE 34 HA ILE 34 3.540 1.054 -5.589 256 HB ILE 34 HB ILE 34 6.121 0.851 -4.020 257 1HG1 ILE 34 2HG1 ILE 34 3.250 0.307 -3.194 258 2HG1 ILE 34 1HG1 ILE 34 4.460 -0.926 -3.526 259 1HG2 ILE 34 1HG2 ILE 34 5.145 2.600 -2.574 260 2HG2 ILE 34 2HG2 ILE 34 3.798 2.760 -3.699 261 3HG2 ILE 34 3HG2 ILE 34 5.434 3.175 -4.213 262 1HD1 ILE 34 1HD1 ILE 34 4.153 -0.581 -1.140 263 2HD1 ILE 34 2HD1 ILE 34 4.594 1.117 -1.316 264 3HD1 ILE 34 3HD1 ILE 34 5.785 -0.143 -1.640 265 HA PRO 35 HA PRO 35 5.873 3.540 -8.546 266 1HB PRO 35 2HB PRO 35 3.957 5.334 -9.085 267 2HB PRO 35 1HB PRO 35 3.838 3.664 -9.654 268 1HG PRO 35 2HG PRO 35 2.536 4.952 -7.279 269 2HG PRO 35 1HG PRO 35 1.822 3.869 -8.484 270 1HD PRO 35 2HD PRO 35 2.690 3.038 -6.018 271 2HD PRO 35 1HD PRO 35 2.631 1.981 -7.443 272 H GLU 36 H GLU 36 7.359 5.040 -8.036 273 HA GLU 36 HA GLU 36 7.414 6.492 -5.621 274 1HB GLU 36 2HB GLU 36 9.311 7.730 -6.667 275 2HB GLU 36 1HB GLU 36 9.459 5.980 -6.776 276 1HG GLU 36 2HG GLU 36 8.686 6.052 -9.099 277 2HG GLU 36 1HG GLU 36 8.530 7.805 -8.993 278 H ASP 37 H ASP 37 5.932 7.191 -8.645 279 HA ASP 37 HA ASP 37 5.716 9.993 -8.520 280 1HB ASP 37 2HB ASP 37 5.292 8.710 -10.559 281 2HB ASP 37 1HB ASP 37 3.902 7.937 -9.810 282 H THR 38 H THR 38 3.761 7.441 -7.056 283 HA THR 38 HA THR 38 1.918 9.465 -5.930 284 HB THR 38 HB THR 38 0.347 7.678 -5.485 285 HG1 THR 38 HG1 THR 38 0.863 5.517 -5.898 286 1HG2 THR 38 1HG2 THR 38 -0.135 6.889 -7.743 287 2HG2 THR 38 2HG2 THR 38 1.496 7.313 -8.259 288 3HG2 THR 38 3HG2 THR 38 0.367 8.580 -7.782 289 H GLY 39 H GLY 39 3.678 6.505 -4.983 290 1HA GLY 39 2HA GLY 39 4.987 6.407 -2.951 291 2HA GLY 39 1HA GLY 39 3.887 7.572 -2.228 292 H TRP 40 H TRP 40 2.023 5.468 -3.937 293 HA TRP 40 HA TRP 40 1.851 3.323 -1.995 294 1HB TRP 40 2HB TRP 40 -0.531 3.799 -1.424 295 2HB TRP 40 1HB TRP 40 0.575 5.032 -0.825 296 HD1 TRP 40 HD TRP 40 0.289 7.485 -1.748 297 HE1 TRP 40 HE1 TRP 40 -1.486 8.633 -3.211 298 HE3 TRP 40 HE3 TRP 40 -2.177 3.337 -3.454 299 HZ2 TRP 40 HZ2 TRP 40 -3.629 7.889 -4.882 300 HZ3 TRP 40 HZ3 TRP 40 -4.079 3.644 -4.985 301 HH2 TRP 40 HH TRP 40 -4.791 5.877 -5.683 302 H VAL 41 H VAL 41 0.260 1.670 -2.607 303 HA VAL 41 HA VAL 41 -1.150 1.990 -5.131 304 HB VAL 41 HB VAL 41 1.038 1.088 -5.851 305 1HG1 VAL 41 1HG1 VAL 41 1.790 -1.122 -5.200 306 2HG1 VAL 41 2HG1 VAL 41 0.383 -1.325 -4.156 307 3HG1 VAL 41 3HG1 VAL 41 1.596 -0.112 -3.766 308 1HG2 VAL 41 1HG2 VAL 41 -1.221 -0.908 -6.089 309 2HG2 VAL 41 2HG2 VAL 41 0.193 -0.821 -7.140 310 3HG2 VAL 41 3HG2 VAL 41 -0.973 0.504 -7.116 311 H GLU 42 H GLU 42 -3.137 1.059 -4.969 312 HA GLU 42 HA GLU 42 -3.616 -0.710 -2.668 313 1HB GLU 42 2HB GLU 42 -5.994 -0.122 -2.922 314 2HB GLU 42 1HB GLU 42 -4.980 1.295 -2.691 315 1HG GLU 42 2HG GLU 42 -5.066 1.731 -5.109 316 2HG GLU 42 1HG GLU 42 -6.127 0.337 -5.311 317 H CYS 43 H CYS 43 -4.875 -2.614 -2.883 318 HA CYS 43 HA CYS 43 -4.500 -3.909 -5.494 319 1HB CYS 43 2HB CYS 43 -3.569 -5.005 -3.476 320 2HB CYS 43 1HB CYS 43 -5.194 -5.137 -2.817 321 HG CYS 43 HG CYS 43 -3.633 -7.125 -4.949 322 HA PRO 44 HA PRO 44 -8.999 -3.294 -6.081 323 1HB PRO 44 2HB PRO 44 -8.312 -4.770 -8.582 324 2HB PRO 44 1HB PRO 44 -9.221 -3.269 -8.374 325 1HG PRO 44 2HG PRO 44 -6.731 -3.209 -9.309 326 2HG PRO 44 1HG PRO 44 -7.297 -1.976 -8.166 327 1HD PRO 44 2HD PRO 44 -5.562 -4.370 -7.665 328 2HD PRO 44 1HD PRO 44 -5.424 -2.719 -7.018 329 H TYR 45 H TYR 45 -7.095 -6.156 -5.899 330 HA TYR 45 HA TYR 45 -9.465 -7.908 -5.925 331 1HB TYR 45 2HB TYR 45 -6.563 -8.763 -5.926 332 2HB TYR 45 1HB TYR 45 -7.972 -9.737 -6.334 333 HD1 TYR 45 HD2 TYR 45 -9.357 -8.940 -8.407 334 HD2 TYR 45 HD1 TYR 45 -5.350 -7.725 -7.627 335 HE1 TYR 45 HE2 TYR 45 -9.087 -8.323 -10.769 336 HE2 TYR 45 HE1 TYR 45 -5.074 -7.105 -9.989 337 HH TYR 45 HH TYR 45 -7.666 -6.793 -12.122 338 H CYS 46 H CYS 46 -7.692 -6.227 -3.706 339 HA CYS 46 HA CYS 46 -8.465 -8.063 -1.543 340 1HB CYS 46 2HB CYS 46 -6.097 -8.551 -2.049 341 2HB CYS 46 1HB CYS 46 -5.695 -6.863 -1.762 342 HG CYS 46 HG CYS 46 -6.856 -7.210 0.976 343 H ASP 47 H ASP 47 -8.510 -5.007 -2.753 344 HA ASP 47 HA ASP 47 -9.325 -3.043 -2.033 345 1HB ASP 47 2HB ASP 47 -9.798 -4.469 0.587 346 2HB ASP 47 1HB ASP 47 -10.435 -2.882 0.165 347 H CYS 48 H CYS 48 -6.999 -4.499 0.220 348 HA CYS 48 HA CYS 48 -6.463 -2.238 1.769 349 1HB CYS 48 2HB CYS 48 -4.645 -4.572 1.132 350 2HB CYS 48 1HB CYS 48 -4.366 -3.399 2.417 351 HG CYS 48 HG CYS 48 -5.386 -5.110 4.064 352 H LYS 49 H LYS 49 -4.846 -0.687 1.782 353 HA LYS 49 HA LYS 49 -3.666 -0.092 -0.858 354 1HB LYS 49 2HB LYS 49 -5.331 1.522 0.171 355 2HB LYS 49 1HB LYS 49 -4.141 1.839 1.424 356 1HG LYS 49 2HG LYS 49 -2.554 2.573 -0.360 357 2HG LYS 49 1HG LYS 49 -3.866 2.392 -1.526 358 1HD LYS 49 2HD LYS 49 -3.763 4.284 0.829 359 2HD LYS 49 1HD LYS 49 -3.715 4.714 -0.881 360 1HE LYS 49 2HE LYS 49 -6.047 3.451 0.574 361 2HE LYS 49 1HE LYS 49 -5.928 5.137 0.081 362 1HZ LYS 49 1HZ LYS 49 -5.982 2.799 -1.748 363 2HZ LYS 49 2HZ LYS 49 -5.876 4.417 -2.228 364 3HZ LYS 49 3HZ LYS 49 -7.267 3.853 -1.455 365 H TYR 50 H TYR 50 -1.484 -0.187 -1.061 366 HA TYR 50 HA TYR 50 0.082 -0.617 1.389 367 1HB TYR 50 2HB TYR 50 0.867 -1.206 -1.474 368 2HB TYR 50 1HB TYR 50 1.708 -1.730 -0.020 369 HD1 TYR 50 HD2 TYR 50 0.566 -3.403 1.511 370 HD2 TYR 50 HD1 TYR 50 -0.932 -2.466 -2.363 371 HE1 TYR 50 HE2 TYR 50 -0.768 -5.471 1.530 372 HE2 TYR 50 HE1 TYR 50 -2.263 -4.529 -2.353 373 HH TYR 50 HH TYR 50 -2.304 -6.693 -1.276 374 H VAL 51 H VAL 51 1.129 1.109 2.148 375 HA VAL 51 HA VAL 51 2.158 3.164 0.310 376 HB VAL 51 HB VAL 51 1.873 3.178 3.329 377 1HG1 VAL 51 1HG1 VAL 51 3.800 4.517 2.685 378 2HG1 VAL 51 2HG1 VAL 51 2.480 5.561 3.210 379 3HG1 VAL 51 3HG1 VAL 51 2.830 5.379 1.489 380 1HG2 VAL 51 1HG2 VAL 51 0.131 4.860 2.914 381 2HG2 VAL 51 2HG2 VAL 51 -0.259 3.321 2.146 382 3HG2 VAL 51 3HG2 VAL 51 0.355 4.663 1.177 383 H LEU 52 H LEU 52 4.342 3.757 0.242 384 HA LEU 52 HA LEU 52 6.217 1.713 1.185 385 1HB LEU 52 2HB LEU 52 6.268 2.417 -1.175 386 2HB LEU 52 1HB LEU 52 6.642 4.053 -0.676 387 HG LEU 52 HG LEU 52 8.780 3.248 0.297 388 1HD1 LEU 52 1HD1 LEU 52 7.999 0.612 -0.949 389 2HD1 LEU 52 2HD1 LEU 52 8.171 0.954 0.773 390 3HD1 LEU 52 3HD1 LEU 52 9.585 1.005 -0.278 391 1HD2 LEU 52 1HD2 LEU 52 8.419 2.527 -2.617 392 2HD2 LEU 52 2HD2 LEU 52 9.939 2.926 -1.813 393 3HD2 LEU 52 3HD2 LEU 52 8.686 4.156 -1.992 394 H LYS 53 H LYS 53 7.490 1.994 2.909 395 HA LYS 53 HA LYS 53 7.439 4.264 4.570 396 1HB LYS 53 2HB LYS 53 8.066 1.972 5.319 397 2HB LYS 53 1HB LYS 53 9.584 2.127 4.445 398 1HG LYS 53 2HG LYS 53 9.752 4.335 5.958 399 2HG LYS 53 1HG LYS 53 8.721 3.362 7.005 400 1HD LYS 53 2HD LYS 53 10.873 2.851 7.736 401 2HD LYS 53 1HD LYS 53 10.486 1.506 6.664 402 1HE LYS 53 2HE LYS 53 12.112 3.941 5.905 403 2HE LYS 53 1HE LYS 53 12.778 2.365 6.325 404 1HZ LYS 53 1HZ LYS 53 11.535 1.445 4.411 405 2HZ LYS 53 2HZ LYS 53 12.721 2.561 3.969 406 3HZ LYS 53 3HZ LYS 53 11.093 3.018 3.968 407 H GLY 54 H GLY 54 8.451 6.174 4.406 408 1HA GLY 54 2HA GLY 54 10.241 7.641 4.050 409 2HA GLY 54 1HA GLY 54 11.087 6.378 3.172 410 H SER 55 H SER 55 7.925 6.615 2.052 411 HA SER 55 HA SER 55 8.819 8.186 -0.267 412 1HB SER 55 2HB SER 55 7.919 5.935 -0.734 413 2HB SER 55 1HB SER 55 6.393 6.391 0.016 414 HG SER 55 HG SER 55 7.488 7.179 -2.443 415 H LYS 56 H LYS 56 6.522 9.094 -1.343 416 HA LYS 56 HA LYS 56 6.173 11.559 -0.122 417 1HB LYS 56 2HB LYS 56 4.292 10.153 -2.029 418 2HB LYS 56 1HB LYS 56 4.296 11.877 -1.688 419 1HG LYS 56 2HG LYS 56 6.590 10.351 -2.914 420 2HG LYS 56 1HG LYS 56 5.405 11.304 -3.806 421 1HD LYS 56 2HD LYS 56 6.121 13.326 -2.613 422 2HD LYS 56 1HD LYS 56 7.293 12.377 -1.693 423 1HE LYS 56 2HE LYS 56 7.293 12.697 -4.695 424 2HE LYS 56 1HE LYS 56 8.314 13.605 -3.582 425 1HZ LYS 56 1HZ LYS 56 8.337 10.656 -3.906 426 2HZ LYS 56 2HZ LYS 56 9.344 11.548 -2.887 427 3HZ LYS 56 3HZ LYS 56 9.472 11.720 -4.562 428 H ALA 57 H ALA 57 4.255 8.631 0.330 429 HA ALA 57 HA ALA 57 2.241 10.092 1.869 430 1HB ALA 57 1HB ALA 57 1.508 8.459 0.187 431 2HB ALA 57 2HB ALA 57 0.941 8.046 1.805 432 3HB ALA 57 3HB ALA 57 2.305 7.178 1.098 433 H ASP 58 H ASP 58 5.162 9.029 2.727 434 HA ASP 58 HA ASP 58 4.251 7.970 5.333 435 1HB ASP 58 2HB ASP 58 5.481 6.340 3.868 436 2HB ASP 58 1HB ASP 58 6.900 7.378 3.983 437 H ALA 59 H ALA 59 7.410 8.287 5.893 438 HA ALA 59 HA ALA 59 8.662 9.690 7.157 439 1HB ALA 59 1HB ALA 59 8.651 12.075 6.662 440 2HB ALA 59 2HB ALA 59 7.142 11.899 5.766 441 3HB ALA 59 3HB ALA 59 8.614 11.133 5.173 442 H LEU 60 H LEU 60 5.813 8.858 7.926 443 HA LEU 60 HA LEU 60 5.025 10.965 9.777 444 1HB LEU 60 2HB LEU 60 3.121 9.342 10.277 445 2HB LEU 60 1HB LEU 60 3.183 10.053 8.678 446 HG LEU 60 HG LEU 60 4.250 7.912 7.860 447 1HD1 LEU 60 1HD1 LEU 60 3.972 5.894 9.216 448 2HD1 LEU 60 2HD1 LEU 60 3.422 6.877 10.571 449 3HD1 LEU 60 3HD1 LEU 60 5.074 7.041 9.976 450 1HD2 LEU 60 1HD2 LEU 60 2.149 6.699 7.731 451 2HD2 LEU 60 2HD2 LEU 60 1.872 8.429 7.523 452 3HD2 LEU 60 3HD2 LEU 60 1.492 7.654 9.059 453 H GLU 61 H GLU 61 7.417 8.915 10.033 454 HA GLU 61 HA GLU 61 6.907 7.391 12.358 455 1HB GLU 61 2HB GLU 61 8.726 6.859 10.802 456 2HB GLU 61 1HB GLU 61 9.551 8.348 11.237 457 1HG GLU 61 2HG GLU 61 9.756 7.512 13.560 458 2HG GLU 61 1HG GLU 61 9.014 5.998 13.048 459 H HIS 62 H HIS 62 5.948 8.759 13.894 460 HA HIS 62 HA HIS 62 7.638 10.823 15.112 461 1HB HIS 62 2HB HIS 62 4.767 10.040 15.680 462 2HB HIS 62 1HB HIS 62 5.625 11.368 16.455 463 HD1 HIS 62 HD1 HIS 62 3.834 10.438 13.339 464 HD2 HIS 62 HD2 HIS 62 6.096 13.615 14.774 465 HE1 HIS 62 HE1 HIS 62 3.452 12.320 11.727 466 HE2 HIS 62 HE2 HIS 62 4.955 14.173 12.525 467 H HIS 63 H HIS 63 6.260 7.662 15.764 468 HA HIS 63 HA HIS 63 8.338 6.930 17.499 469 1HB HIS 63 2HB HIS 63 7.078 8.460 19.068 470 2HB HIS 63 1HB HIS 63 5.733 7.326 18.995 471 HD1 HIS 63 HD1 HIS 63 9.263 7.636 20.260 472 HD2 HIS 63 HD2 HIS 63 6.027 5.043 20.570 473 HE1 HIS 63 HE1 HIS 63 9.874 6.012 22.067 474 HE2 HIS 63 HE2 HIS 63 7.829 4.581 22.366 475 H HIS 64 H HIS 64 4.993 6.354 16.484 476 HA HIS 64 HA HIS 64 4.913 3.576 17.026 477 1HB HIS 64 2HB HIS 64 3.468 5.160 14.882 478 2HB HIS 64 1HB HIS 64 3.112 3.489 15.304 479 HD1 HIS 64 HD1 HIS 64 1.485 6.413 15.698 480 HD2 HIS 64 HD2 HIS 64 2.871 3.699 18.515 481 HE1 HIS 64 HE1 HIS 64 0.087 6.793 17.743 482 HE2 HIS 64 HE2 HIS 64 0.797 4.993 19.341 483 H HIS 65 H HIS 65 6.799 2.557 16.397 484 HA HIS 65 HA HIS 65 6.988 1.635 13.722 485 1HB HIS 65 2HB HIS 65 7.928 4.019 13.562 486 2HB HIS 65 1HB HIS 65 9.290 3.437 14.511 487 HD1 HIS 65 HD1 HIS 65 8.014 3.639 11.086 488 HD2 HIS 65 HD2 HIS 65 10.831 1.375 13.136 489 HE1 HIS 65 HE1 HIS 65 9.444 2.589 9.320 490 HE2 HIS 65 HE2 HIS 65 11.046 1.114 10.576 491 H HIS 66 H HIS 66 8.252 1.927 16.938 492 HA HIS 66 HA HIS 66 9.294 -0.788 16.809 493 1HB HIS 66 2HB HIS 66 11.475 -0.159 17.815 494 2HB HIS 66 1HB HIS 66 11.269 0.514 16.202 495 HD1 HIS 66 HD1 HIS 66 11.992 1.453 19.666 496 HD2 HIS 66 HD2 HIS 66 10.671 3.364 16.220 497 HE1 HIS 66 HE1 HIS 66 12.304 3.902 20.093 498 HE2 HIS 66 HE2 HIS 66 11.677 5.018 17.930 499 H HIS 67 H HIS 67 9.431 -1.814 18.824 500 HA HIS 67 HA HIS 67 9.040 -2.265 21.010 501 1HB HIS 67 2HB HIS 67 10.559 -0.372 21.452 502 2HB HIS 67 1HB HIS 67 9.190 0.734 21.418 503 HD1 HIS 67 HD1 HIS 67 7.514 0.597 23.436 504 HD2 HIS 67 HD2 HIS 67 10.918 -1.753 23.837 505 HE1 HIS 67 HE1 HIS 67 7.605 -0.043 25.861 506 HE2 HIS 67 HE2 HIS 67 9.750 -1.340 26.107 Start of MODEL 19 1 1H MET 1 1H MET 1 -19.437 -6.888 8.271 2 2H MET 1 2H MET 1 -18.089 -7.318 9.192 3 3H MET 1 3H MET 1 -17.880 -6.574 7.691 4 HA MET 1 HA MET 1 -18.870 -4.544 8.494 5 1HB MET 1 2HB MET 1 -20.401 -5.726 10.093 6 2HB MET 1 1HB MET 1 -19.033 -5.967 11.165 7 1HG MET 1 2HG MET 1 -18.804 -3.584 11.484 8 2HG MET 1 1HG MET 1 -20.086 -3.280 10.309 9 1HE MET 1 1HE MET 1 -21.847 -2.265 13.648 10 2HE MET 1 2HE MET 1 -21.421 -1.765 12.014 11 3HE MET 1 3HE MET 1 -20.158 -1.994 13.222 12 H THR 2 H THR 2 -16.777 -3.908 7.894 13 HA THR 2 HA THR 2 -14.589 -4.375 9.832 14 HB THR 2 HB THR 2 -14.202 -3.496 6.964 15 HG1 THR 2 HG1 THR 2 -13.747 -5.790 6.582 16 1HG2 THR 2 1HG2 THR 2 -12.381 -4.932 8.910 17 2HG2 THR 2 2HG2 THR 2 -12.270 -3.236 8.441 18 3HG2 THR 2 3HG2 THR 2 -11.976 -4.501 7.248 19 H ILE 3 H ILE 3 -16.700 -2.003 9.181 20 HA ILE 3 HA ILE 3 -16.665 0.168 8.539 21 HB ILE 3 HB ILE 3 -15.457 1.649 10.281 22 1HG1 ILE 3 2HG1 ILE 3 -15.303 0.213 12.503 23 2HG1 ILE 3 1HG1 ILE 3 -14.932 -1.096 11.392 24 1HG2 ILE 3 1HG2 ILE 3 -17.654 -0.265 11.048 25 2HG2 ILE 3 2HG2 ILE 3 -17.836 1.289 10.233 26 3HG2 ILE 3 3HG2 ILE 3 -17.262 1.230 11.900 27 1HD1 ILE 3 1HD1 ILE 3 -13.400 1.484 11.638 28 2HD1 ILE 3 2HD1 ILE 3 -13.011 0.145 10.558 29 3HD1 ILE 3 3HD1 ILE 3 -12.922 -0.077 12.305 30 H GLN 4 H GLN 4 -15.593 -0.262 6.575 31 HA GLN 4 HA GLN 4 -12.932 -0.362 5.991 32 1HB GLN 4 2HB GLN 4 -15.044 1.040 4.338 33 2HB GLN 4 1HB GLN 4 -13.515 0.412 3.741 34 1HG GLN 4 2HG GLN 4 -14.187 -1.848 4.187 35 2HG GLN 4 1HG GLN 4 -15.648 -1.299 5.005 36 1HE2 GLN 4 1HE2 GLN 4 -14.114 -1.801 1.929 37 2HE2 GLN 4 2HE2 GLN 4 -15.535 -1.591 0.970 38 H ALA 5 H ALA 5 -11.388 0.944 6.749 39 HA ALA 5 HA ALA 5 -11.236 3.696 6.026 40 1HB ALA 5 1HB ALA 5 -12.814 3.932 7.879 41 2HB ALA 5 2HB ALA 5 -11.272 4.702 8.253 42 3HB ALA 5 3HB ALA 5 -11.672 3.136 8.963 43 HA PRO 6 HA PRO 6 -7.219 2.561 8.380 44 1HB PRO 6 2HB PRO 6 -6.996 0.354 9.870 45 2HB PRO 6 1HB PRO 6 -7.858 1.774 10.481 46 1HG PRO 6 2HG PRO 6 -8.974 -0.726 9.252 47 2HG PRO 6 1HG PRO 6 -9.494 0.119 10.723 48 1HD PRO 6 2HD PRO 6 -10.717 0.421 8.290 49 2HD PRO 6 1HD PRO 6 -10.708 1.676 9.543 50 H GLU 7 H GLU 7 -8.121 1.550 5.811 51 HA GLU 7 HA GLU 7 -6.864 -1.062 5.467 52 1HB GLU 7 2HB GLU 7 -8.350 0.630 3.448 53 2HB GLU 7 1HB GLU 7 -7.911 -1.067 3.276 54 1HG GLU 7 2HG GLU 7 -9.358 -1.577 5.232 55 2HG GLU 7 1HG GLU 7 -9.878 0.107 5.235 56 H THR 8 H THR 8 -5.212 1.292 5.967 57 HA THR 8 HA THR 8 -3.551 1.209 3.514 58 HB THR 8 HB THR 8 -3.746 3.499 5.496 59 HG1 THR 8 HG1 THR 8 -5.403 3.922 4.227 60 1HG2 THR 8 1HG2 THR 8 -2.109 3.230 2.966 61 2HG2 THR 8 2HG2 THR 8 -1.480 3.294 4.611 62 3HG2 THR 8 3HG2 THR 8 -2.281 4.703 3.918 63 H LYS 9 H LYS 9 -1.394 0.699 3.749 64 HA LYS 9 HA LYS 9 -0.377 0.165 6.463 65 1HB LYS 9 2HB LYS 9 -0.411 -1.845 4.195 66 2HB LYS 9 1HB LYS 9 0.414 -2.067 5.730 67 1HG LYS 9 2HG LYS 9 -1.698 -2.040 6.915 68 2HG LYS 9 1HG LYS 9 -2.560 -1.687 5.415 69 1HD LYS 9 2HD LYS 9 -2.757 -4.050 5.977 70 2HD LYS 9 1HD LYS 9 -1.821 -3.848 4.498 71 1HE LYS 9 2HE LYS 9 0.259 -4.098 5.791 72 2HE LYS 9 1HE LYS 9 -0.694 -4.330 7.257 73 1HZ LYS 9 1HZ LYS 9 -1.650 -6.314 6.279 74 2HZ LYS 9 2HZ LYS 9 0.031 -6.432 6.323 75 3HZ LYS 9 3HZ LYS 9 -0.755 -6.091 4.864 76 H ILE 10 H ILE 10 1.812 0.479 6.686 77 HA ILE 10 HA ILE 10 3.206 1.567 4.340 78 HB ILE 10 HB ILE 10 3.975 1.735 7.263 79 1HG1 ILE 10 2HG1 ILE 10 2.729 3.805 5.425 80 2HG1 ILE 10 1HG1 ILE 10 1.921 2.991 6.760 81 1HG2 ILE 10 1HG2 ILE 10 5.915 1.852 5.778 82 2HG2 ILE 10 2HG2 ILE 10 5.606 3.414 6.535 83 3HG2 ILE 10 3HG2 ILE 10 5.141 3.140 4.857 84 1HD1 ILE 10 1HD1 ILE 10 3.446 4.056 8.337 85 2HD1 ILE 10 2HD1 ILE 10 2.577 5.247 7.370 86 3HD1 ILE 10 3HD1 ILE 10 4.261 4.872 7.000 87 H VAL 11 H VAL 11 4.256 0.036 3.218 88 HA VAL 11 HA VAL 11 5.750 -2.076 4.628 89 HB VAL 11 HB VAL 11 5.333 -1.857 1.639 90 1HG1 VAL 11 1HG1 VAL 11 7.113 -3.385 2.401 91 2HG1 VAL 11 2HG1 VAL 11 5.786 -4.245 1.624 92 3HG1 VAL 11 3HG1 VAL 11 5.933 -4.255 3.382 93 1HG2 VAL 11 1HG2 VAL 11 3.130 -1.865 2.689 94 2HG2 VAL 11 2HG2 VAL 11 3.571 -3.284 3.641 95 3HG2 VAL 11 3HG2 VAL 11 3.435 -3.406 1.887 96 H ASP 12 H ASP 12 7.969 -2.561 3.921 97 HA ASP 12 HA ASP 12 9.461 -0.073 3.614 98 1HB ASP 12 2HB ASP 12 11.407 -1.416 4.314 99 2HB ASP 12 1HB ASP 12 10.067 -1.565 5.448 100 H LYS 13 H LYS 13 8.357 -2.434 1.526 101 HA LYS 13 HA LYS 13 10.503 -1.867 -0.401 102 1HB LYS 13 2HB LYS 13 10.358 -4.192 -1.233 103 2HB LYS 13 1HB LYS 13 10.926 -4.095 0.426 104 1HG LYS 13 2HG LYS 13 8.622 -4.662 1.188 105 2HG LYS 13 1HG LYS 13 8.167 -4.894 -0.503 106 1HD LYS 13 2HD LYS 13 8.697 -7.038 0.522 107 2HD LYS 13 1HD LYS 13 9.894 -6.642 -0.713 108 1HE LYS 13 2HE LYS 13 11.386 -5.786 1.094 109 2HE LYS 13 1HE LYS 13 10.213 -6.363 2.277 110 1HZ LYS 13 1HZ LYS 13 11.676 -8.036 0.313 111 2HZ LYS 13 2HZ LYS 13 10.537 -8.604 1.426 112 3HZ LYS 13 3HZ LYS 13 11.991 -7.945 1.973 113 H SER 14 H SER 14 9.914 -1.980 -2.637 114 HA SER 14 HA SER 14 7.255 -0.895 -3.052 115 1HB SER 14 2HB SER 14 9.495 -1.310 -5.052 116 2HB SER 14 1HB SER 14 8.052 -0.327 -5.291 117 HG SER 14 HG SER 14 9.213 1.222 -4.484 118 H ARG 15 H ARG 15 8.021 -4.007 -2.841 119 HA ARG 15 HA ARG 15 6.248 -4.797 -5.066 120 1HB ARG 15 2HB ARG 15 8.638 -6.362 -4.068 121 2HB ARG 15 1HB ARG 15 7.575 -6.810 -5.399 122 1HG ARG 15 2HG ARG 15 8.299 -4.902 -6.683 123 2HG ARG 15 1HG ARG 15 9.275 -4.329 -5.332 124 1HD ARG 15 2HD ARG 15 10.740 -5.382 -6.887 125 2HD ARG 15 1HD ARG 15 10.597 -6.454 -5.496 126 HE ARG 15 HE ARG 15 8.679 -7.196 -7.398 127 1HH1 ARG 15 1HH1 ARG 15 12.099 -7.147 -7.064 128 2HH1 ARG 15 2HH1 ARG 15 12.330 -8.553 -8.044 129 1HH2 ARG 15 1HH2 ARG 15 8.979 -8.978 -8.690 130 2HH2 ARG 15 2HH2 ARG 15 10.579 -9.584 -8.945 131 H VAL 16 H VAL 16 4.435 -5.626 -4.334 132 HA VAL 16 HA VAL 16 4.444 -7.323 -1.908 133 HB VAL 16 HB VAL 16 2.290 -5.288 -2.552 134 1HG1 VAL 16 1HG1 VAL 16 1.441 -7.227 -1.350 135 2HG1 VAL 16 2HG1 VAL 16 1.452 -5.811 -0.296 136 3HG1 VAL 16 3HG1 VAL 16 2.700 -7.048 -0.127 137 1HG2 VAL 16 1HG2 VAL 16 3.117 -4.006 -0.630 138 2HG2 VAL 16 2HG2 VAL 16 4.347 -4.148 -1.887 139 3HG2 VAL 16 3HG2 VAL 16 4.449 -5.149 -0.438 140 H ALA 17 H ALA 17 2.755 -8.931 -1.817 141 HA ALA 17 HA ALA 17 2.023 -9.959 -4.417 142 1HB ALA 17 1HB ALA 17 2.853 -11.460 -2.678 143 2HB ALA 17 2HB ALA 17 1.234 -11.923 -3.205 144 3HB ALA 17 3HB ALA 17 1.457 -11.078 -1.670 145 H CYS 18 H CYS 18 -0.134 -10.613 -5.019 146 HA CYS 18 HA CYS 18 -2.321 -9.039 -3.820 147 1HB CYS 18 2HB CYS 18 -1.343 -7.741 -5.679 148 2HB CYS 18 1HB CYS 18 -1.616 -9.093 -6.767 149 HG CYS 18 HG CYS 18 -3.631 -7.645 -7.599 150 H ASP 19 H ASP 19 -4.320 -9.587 -5.618 151 HA ASP 19 HA ASP 19 -5.908 -11.066 -6.227 152 1HB ASP 19 2HB ASP 19 -4.065 -11.882 -7.731 153 2HB ASP 19 1HB ASP 19 -3.690 -13.104 -6.520 154 H GLY 20 H GLY 20 -6.852 -11.018 -4.137 155 1HA GLY 20 2HA GLY 20 -7.677 -13.371 -3.079 156 2HA GLY 20 1HA GLY 20 -6.193 -13.057 -2.189 157 H GLY 21 H GLY 21 -8.770 -13.208 -0.956 158 1HA GLY 21 2HA GLY 21 -8.651 -11.068 0.792 159 2HA GLY 21 1HA GLY 21 -9.736 -10.534 -0.476 160 H GLU 22 H GLU 22 -9.575 -13.876 0.712 161 HA GLU 22 HA GLU 22 -11.704 -13.466 2.618 162 1HB GLU 22 2HB GLU 22 -12.942 -13.612 0.466 163 2HB GLU 22 1HB GLU 22 -12.248 -15.204 0.198 164 1HG GLU 22 2HG GLU 22 -14.548 -15.318 1.046 165 2HG GLU 22 1HG GLU 22 -13.396 -16.083 2.138 166 H GLY 23 H GLY 23 -11.982 -15.215 4.047 167 1HA GLY 23 2HA GLY 23 -10.948 -16.696 5.493 168 2HA GLY 23 1HA GLY 23 -11.038 -17.745 4.093 169 H ALA 24 H ALA 24 -9.165 -18.218 2.937 170 HA ALA 24 HA ALA 24 -6.701 -17.920 4.403 171 1HB ALA 24 1HB ALA 24 -7.288 -20.035 3.295 172 2HB ALA 24 2HB ALA 24 -5.741 -19.402 2.727 173 3HB ALA 24 3HB ALA 24 -7.185 -19.231 1.726 174 H LEU 25 H LEU 25 -8.189 -15.834 2.429 175 HA LEU 25 HA LEU 25 -7.605 -13.924 1.386 176 1HB LEU 25 2HB LEU 25 -4.878 -14.482 2.550 177 2HB LEU 25 1HB LEU 25 -5.353 -12.972 1.793 178 HG LEU 25 HG LEU 25 -6.518 -14.134 4.333 179 1HD1 LEU 25 1HD1 LEU 25 -4.267 -13.219 4.609 180 2HD1 LEU 25 2HD1 LEU 25 -5.476 -12.240 5.438 181 3HD1 LEU 25 3HD1 LEU 25 -4.801 -11.693 3.904 182 1HD2 LEU 25 1HD2 LEU 25 -7.174 -11.546 2.917 183 2HD2 LEU 25 2HD2 LEU 25 -7.775 -12.036 4.501 184 3HD2 LEU 25 3HD2 LEU 25 -8.232 -12.951 3.066 185 H GLY 26 H GLY 26 -6.954 -16.744 0.192 186 1HA GLY 26 2HA GLY 26 -6.261 -17.549 -1.839 187 2HA GLY 26 1HA GLY 26 -6.502 -15.914 -2.421 188 H HIS 27 H HIS 27 -4.800 -15.095 -3.400 189 HA HIS 27 HA HIS 27 -2.701 -14.445 -3.927 190 1HB HIS 27 2HB HIS 27 -1.965 -15.377 -1.139 191 2HB HIS 27 1HB HIS 27 -0.963 -14.368 -2.182 192 HD1 HIS 27 HD1 HIS 27 -3.470 -12.568 -3.110 193 HD2 HIS 27 HD2 HIS 27 -2.298 -13.383 0.793 194 HE1 HIS 27 HE1 HIS 27 -4.430 -10.709 -1.717 195 HE2 HIS 27 HE2 HIS 27 -3.633 -11.173 0.624 196 HA PRO 28 HA PRO 28 -1.188 -18.618 -5.142 197 1HB PRO 28 2HB PRO 28 -1.190 -18.121 -7.814 198 2HB PRO 28 1HB PRO 28 -2.608 -18.725 -6.953 199 1HG PRO 28 2HG PRO 28 -1.980 -15.944 -7.859 200 2HG PRO 28 1HG PRO 28 -3.531 -16.805 -7.873 201 1HD PRO 28 2HD PRO 28 -2.821 -14.949 -5.970 202 2HD PRO 28 1HD PRO 28 -3.988 -16.257 -5.692 203 H ARG 29 H ARG 29 -0.342 -15.816 -7.183 204 HA ARG 29 HA ARG 29 1.890 -14.966 -5.826 205 1HB ARG 29 2HB ARG 29 2.773 -17.254 -6.645 206 2HB ARG 29 1HB ARG 29 2.852 -16.493 -8.232 207 1HG ARG 29 2HG ARG 29 4.994 -16.305 -7.188 208 2HG ARG 29 1HG ARG 29 4.276 -14.706 -7.245 209 1HD ARG 29 2HD ARG 29 3.730 -14.772 -4.939 210 2HD ARG 29 1HD ARG 29 4.077 -16.498 -4.832 211 HE ARG 29 HE ARG 29 6.402 -15.089 -5.608 212 1HH1 ARG 29 1HH1 ARG 29 4.392 -15.649 -2.874 213 2HH1 ARG 29 2HH1 ARG 29 5.663 -15.396 -1.737 214 1HH2 ARG 29 1HH2 ARG 29 8.038 -14.765 -4.148 215 2HH2 ARG 29 2HH2 ARG 29 7.719 -14.900 -2.455 216 H VAL 30 H VAL 30 0.838 -13.143 -6.394 217 HA VAL 30 HA VAL 30 1.268 -12.129 -9.134 218 HB VAL 30 HB VAL 30 -1.147 -11.548 -7.382 219 1HG1 VAL 30 1HG1 VAL 30 -2.019 -10.327 -9.328 220 2HG1 VAL 30 2HG1 VAL 30 -0.503 -10.616 -10.184 221 3HG1 VAL 30 3HG1 VAL 30 -0.517 -9.617 -8.730 222 1HG2 VAL 30 1HG2 VAL 30 -2.446 -12.753 -9.077 223 2HG2 VAL 30 2HG2 VAL 30 -1.242 -13.803 -8.329 224 3HG2 VAL 30 3HG2 VAL 30 -0.960 -13.147 -9.942 225 H TRP 31 H TRP 31 2.233 -10.114 -9.225 226 HA TRP 31 HA TRP 31 2.878 -8.889 -6.605 227 1HB TRP 31 2HB TRP 31 4.570 -9.091 -9.103 228 2HB TRP 31 1HB TRP 31 5.015 -8.158 -7.678 229 HD1 TRP 31 HD TRP 31 4.579 -11.801 -8.848 230 HE1 TRP 31 HE1 TRP 31 5.869 -13.329 -7.229 231 HE3 TRP 31 HE3 TRP 31 5.908 -8.328 -5.337 232 HZ2 TRP 31 HZ2 TRP 31 7.269 -13.092 -4.784 233 HZ3 TRP 31 HZ3 TRP 31 7.224 -9.060 -3.390 234 HH2 TRP 31 HH TRP 31 7.888 -11.396 -3.121 235 H LEU 32 H LEU 32 2.531 -6.794 -6.285 236 HA LEU 32 HA LEU 32 1.951 -5.048 -8.599 237 1HB LEU 32 2HB LEU 32 0.811 -5.172 -5.852 238 2HB LEU 32 1HB LEU 32 1.035 -3.576 -6.536 239 HG LEU 32 HG LEU 32 -0.398 -4.148 -8.432 240 1HD1 LEU 32 1HD1 LEU 32 -1.668 -6.260 -8.433 241 2HD1 LEU 32 2HD1 LEU 32 -0.679 -6.832 -7.090 242 3HD1 LEU 32 3HD1 LEU 32 0.063 -6.502 -8.652 243 1HD2 LEU 32 1HD2 LEU 32 -1.659 -4.787 -5.762 244 2HD2 LEU 32 2HD2 LEU 32 -2.528 -4.321 -7.224 245 3HD2 LEU 32 3HD2 LEU 32 -1.433 -3.179 -6.452 246 H GLN 33 H GLN 33 2.967 -3.060 -8.756 247 HA GLN 33 HA GLN 33 5.398 -2.762 -7.123 248 1HB GLN 33 2HB GLN 33 5.847 -2.985 -9.486 249 2HB GLN 33 1HB GLN 33 4.669 -1.744 -9.880 250 1HG GLN 33 2HG GLN 33 6.636 -0.599 -10.126 251 2HG GLN 33 1HG GLN 33 6.218 -0.194 -8.467 252 1HE2 GLN 33 1HE2 GLN 33 7.081 -2.842 -7.444 253 2HE2 GLN 33 2HE2 GLN 33 8.802 -2.800 -7.489 254 H ILE 34 H ILE 34 5.377 -1.244 -5.584 255 HA ILE 34 HA ILE 34 3.381 0.807 -5.447 256 HB ILE 34 HB ILE 34 5.917 0.599 -3.807 257 1HG1 ILE 34 2HG1 ILE 34 3.165 -0.515 -3.186 258 2HG1 ILE 34 1HG1 ILE 34 4.559 -1.480 -3.655 259 1HG2 ILE 34 1HG2 ILE 34 4.642 1.922 -2.153 260 2HG2 ILE 34 2HG2 ILE 34 3.314 2.043 -3.306 261 3HG2 ILE 34 3HG2 ILE 34 4.869 2.782 -3.674 262 1HD1 ILE 34 1HD1 ILE 34 4.297 0.179 -1.155 263 2HD1 ILE 34 2HD1 ILE 34 5.719 -0.754 -1.621 264 3HD1 ILE 34 3HD1 ILE 34 4.201 -1.578 -1.265 265 HA PRO 35 HA PRO 35 5.896 3.645 -7.948 266 1HB PRO 35 2HB PRO 35 3.982 5.476 -8.410 267 2HB PRO 35 1HB PRO 35 3.967 3.904 -9.222 268 1HG PRO 35 2HG PRO 35 2.418 4.808 -6.815 269 2HG PRO 35 1HG PRO 35 1.843 3.904 -8.226 270 1HD PRO 35 2HD PRO 35 2.494 2.721 -5.846 271 2HD PRO 35 1HD PRO 35 2.639 1.893 -7.409 272 H GLU 36 H GLU 36 7.244 5.219 -7.207 273 HA GLU 36 HA GLU 36 6.817 6.332 -4.577 274 1HB GLU 36 2HB GLU 36 9.011 7.485 -4.992 275 2HB GLU 36 1HB GLU 36 9.059 5.731 -5.102 276 1HG GLU 36 2HG GLU 36 8.955 5.918 -7.566 277 2HG GLU 36 1HG GLU 36 9.020 7.676 -7.409 278 H ASP 37 H ASP 37 5.856 7.238 -7.665 279 HA ASP 37 HA ASP 37 5.741 10.061 -7.407 280 1HB ASP 37 2HB ASP 37 5.444 8.918 -9.555 281 2HB ASP 37 1HB ASP 37 3.971 8.154 -8.966 282 H THR 38 H THR 38 3.190 7.604 -6.924 283 HA THR 38 HA THR 38 1.435 9.438 -5.545 284 HB THR 38 HB THR 38 -0.067 7.545 -5.273 285 HG1 THR 38 HG1 THR 38 0.581 5.451 -5.737 286 1HG2 THR 38 1HG2 THR 38 -0.033 8.587 -7.489 287 2HG2 THR 38 2HG2 THR 38 -0.365 6.860 -7.610 288 3HG2 THR 38 3HG2 THR 38 1.240 7.478 -7.999 289 H GLY 39 H GLY 39 3.464 6.676 -4.684 290 1HA GLY 39 2HA GLY 39 4.646 6.545 -2.607 291 2HA GLY 39 1HA GLY 39 3.386 7.511 -1.859 292 H TRP 40 H TRP 40 1.859 5.299 -3.806 293 HA TRP 40 HA TRP 40 1.876 3.035 -2.024 294 1HB TRP 40 2HB TRP 40 -0.506 3.256 -1.321 295 2HB TRP 40 1HB TRP 40 0.530 4.511 -0.653 296 HD1 TRP 40 HD TRP 40 -0.014 7.002 -1.278 297 HE1 TRP 40 HE1 TRP 40 -1.939 8.132 -2.555 298 HE3 TRP 40 HE3 TRP 40 -2.162 2.859 -3.374 299 HZ2 TRP 40 HZ2 TRP 40 -4.075 7.381 -4.231 300 HZ3 TRP 40 HZ3 TRP 40 -4.143 3.155 -4.802 301 HH2 TRP 40 HH TRP 40 -5.078 5.368 -5.220 302 H VAL 41 H VAL 41 0.478 1.290 -2.683 303 HA VAL 41 HA VAL 41 -1.189 1.660 -5.057 304 HB VAL 41 HB VAL 41 1.040 0.843 -5.899 305 1HG1 VAL 41 1HG1 VAL 41 1.775 -1.408 -5.459 306 2HG1 VAL 41 2HG1 VAL 41 0.357 -1.721 -4.458 307 3HG1 VAL 41 3HG1 VAL 41 1.573 -0.568 -3.921 308 1HG2 VAL 41 1HG2 VAL 41 -1.294 -1.046 -6.264 309 2HG2 VAL 41 2HG2 VAL 41 0.112 -0.940 -7.324 310 3HG2 VAL 41 3HG2 VAL 41 -0.991 0.429 -7.180 311 H GLU 42 H GLU 42 -3.078 0.449 -4.911 312 HA GLU 42 HA GLU 42 -3.269 -1.212 -2.476 313 1HB GLU 42 2HB GLU 42 -5.673 -0.603 -2.419 314 2HB GLU 42 1HB GLU 42 -4.583 0.760 -2.217 315 1HG GLU 42 2HG GLU 42 -4.939 1.366 -4.578 316 2HG GLU 42 1HG GLU 42 -6.080 0.030 -4.730 317 H CYS 43 H CYS 43 -4.198 -3.167 -2.481 318 HA CYS 43 HA CYS 43 -4.408 -4.591 -4.956 319 1HB CYS 43 2HB CYS 43 -3.573 -5.729 -2.980 320 2HB CYS 43 1HB CYS 43 -5.072 -5.410 -2.116 321 HG CYS 43 HG CYS 43 -4.368 -7.784 -4.384 322 HA PRO 44 HA PRO 44 -8.709 -3.332 -5.658 323 1HB PRO 44 2HB PRO 44 -8.482 -5.408 -7.785 324 2HB PRO 44 1HB PRO 44 -9.011 -3.725 -7.906 325 1HG PRO 44 2HG PRO 44 -6.615 -4.459 -8.811 326 2HG PRO 44 1HG PRO 44 -6.829 -2.910 -7.970 327 1HD PRO 44 2HD PRO 44 -5.676 -5.482 -6.944 328 2HD PRO 44 1HD PRO 44 -5.132 -3.813 -6.670 329 H TYR 45 H TYR 45 -7.519 -6.445 -4.850 330 HA TYR 45 HA TYR 45 -10.113 -7.753 -4.829 331 1HB TYR 45 2HB TYR 45 -7.368 -8.716 -3.993 332 2HB TYR 45 1HB TYR 45 -8.811 -9.724 -4.027 333 HD1 TYR 45 HD2 TYR 45 -6.357 -7.915 -6.102 334 HD2 TYR 45 HD1 TYR 45 -9.714 -10.540 -6.123 335 HE1 TYR 45 HE2 TYR 45 -5.949 -8.412 -8.473 336 HE2 TYR 45 HE1 TYR 45 -9.309 -11.039 -8.495 337 HH TYR 45 HH TYR 45 -6.440 -10.242 -10.088 338 H CYS 46 H CYS 46 -7.632 -6.899 -2.387 339 HA CYS 46 HA CYS 46 -9.627 -7.356 -0.260 340 1HB CYS 46 2HB CYS 46 -7.514 -8.580 -0.042 341 2HB CYS 46 1HB CYS 46 -6.618 -7.066 -0.077 342 HG CYS 46 HG CYS 46 -8.900 -6.996 2.316 343 H ASP 47 H ASP 47 -8.436 -4.811 -2.018 344 HA ASP 47 HA ASP 47 -8.579 -2.555 -1.851 345 1HB ASP 47 2HB ASP 47 -10.210 -3.167 0.618 346 2HB ASP 47 1HB ASP 47 -10.042 -1.564 -0.092 347 H CYS 48 H CYS 48 -6.614 -4.284 -0.107 348 HA CYS 48 HA CYS 48 -5.784 -2.520 1.982 349 1HB CYS 48 2HB CYS 48 -3.743 -4.047 2.009 350 2HB CYS 48 1HB CYS 48 -5.298 -4.815 2.296 351 HG CYS 48 HG CYS 48 -3.505 -6.393 0.682 352 H LYS 49 H LYS 49 -4.746 -0.680 1.722 353 HA LYS 49 HA LYS 49 -3.417 -0.021 -0.791 354 1HB LYS 49 2HB LYS 49 -5.126 1.462 0.391 355 2HB LYS 49 1HB LYS 49 -3.892 1.767 1.604 356 1HG LYS 49 2HG LYS 49 -2.430 2.638 -0.246 357 2HG LYS 49 1HG LYS 49 -3.836 2.526 -1.307 358 1HD LYS 49 2HD LYS 49 -3.515 4.239 1.163 359 2HD LYS 49 1HD LYS 49 -3.713 4.784 -0.502 360 1HE LYS 49 2HE LYS 49 -5.804 3.243 1.042 361 2HE LYS 49 1HE LYS 49 -5.769 4.999 0.910 362 1HZ LYS 49 1HZ LYS 49 -6.101 4.842 -1.435 363 2HZ LYS 49 2HZ LYS 49 -7.282 3.907 -0.677 364 3HZ LYS 49 3HZ LYS 49 -5.957 3.159 -1.415 365 H TYR 50 H TYR 50 -1.258 -0.415 -0.956 366 HA TYR 50 HA TYR 50 0.325 -0.625 1.504 367 1HB TYR 50 2HB TYR 50 0.940 -1.542 -1.318 368 2HB TYR 50 1HB TYR 50 2.005 -1.767 0.068 369 HD1 TYR 50 HD1 TYR 50 1.033 -3.087 2.080 370 HD2 TYR 50 HD2 TYR 50 -0.658 -3.189 -1.829 371 HE1 TYR 50 HE1 TYR 50 -0.087 -5.203 2.623 372 HE2 TYR 50 HE2 TYR 50 -1.787 -5.304 -1.287 373 HH TYR 50 HH TYR 50 -1.422 -7.221 0.317 374 H VAL 51 H VAL 51 1.041 1.342 2.074 375 HA VAL 51 HA VAL 51 2.185 3.211 0.180 376 HB VAL 51 HB VAL 51 2.073 3.246 3.211 377 1HG1 VAL 51 1HG1 VAL 51 4.010 4.532 2.434 378 2HG1 VAL 51 2HG1 VAL 51 2.762 5.598 3.080 379 3HG1 VAL 51 3HG1 VAL 51 2.974 5.442 1.334 380 1HG2 VAL 51 1HG2 VAL 51 -0.112 3.458 2.136 381 2HG2 VAL 51 2HG2 VAL 51 0.490 4.787 1.144 382 3HG2 VAL 51 3HG2 VAL 51 0.362 4.978 2.892 383 H LEU 52 H LEU 52 4.354 3.713 -0.094 384 HA LEU 52 HA LEU 52 6.288 1.713 0.786 385 1HB LEU 52 2HB LEU 52 6.314 2.382 -1.548 386 2HB LEU 52 1HB LEU 52 6.536 4.062 -1.099 387 HG LEU 52 HG LEU 52 8.766 3.479 -0.151 388 1HD1 LEU 52 1HD1 LEU 52 8.213 0.765 -1.355 389 2HD1 LEU 52 2HD1 LEU 52 8.384 1.132 0.360 390 3HD1 LEU 52 3HD1 LEU 52 9.766 1.306 -0.718 391 1HD2 LEU 52 1HD2 LEU 52 8.364 2.727 -3.049 392 2HD2 LEU 52 2HD2 LEU 52 9.899 3.182 -2.305 393 3HD2 LEU 52 3HD2 LEU 52 8.591 4.361 -2.420 394 H LYS 53 H LYS 53 7.558 1.986 2.524 395 HA LYS 53 HA LYS 53 7.739 4.444 3.964 396 1HB LYS 53 2HB LYS 53 8.017 1.978 4.804 397 2HB LYS 53 1HB LYS 53 9.692 2.170 4.309 398 1HG LYS 53 2HG LYS 53 8.331 4.065 6.217 399 2HG LYS 53 1HG LYS 53 9.165 2.607 6.751 400 1HD LYS 53 2HD LYS 53 11.260 3.417 5.846 401 2HD LYS 53 1HD LYS 53 10.449 4.820 5.141 402 1HE LYS 53 2HE LYS 53 10.538 4.233 8.102 403 2HE LYS 53 1HE LYS 53 11.675 5.294 7.273 404 1HZ LYS 53 1HZ LYS 53 9.814 6.493 8.327 405 2HZ LYS 53 2HZ LYS 53 8.730 5.704 7.297 406 3HZ LYS 53 3HZ LYS 53 9.893 6.747 6.658 407 H GLY 54 H GLY 54 9.095 6.108 3.629 408 1HA GLY 54 2HA GLY 54 11.078 7.192 2.935 409 2HA GLY 54 1HA GLY 54 11.503 5.771 1.989 410 H SER 55 H SER 55 8.669 7.949 2.117 411 HA SER 55 HA SER 55 9.028 8.745 -0.644 412 1HB SER 55 2HB SER 55 7.030 7.791 -1.545 413 2HB SER 55 1HB SER 55 7.843 6.473 -0.699 414 HG SER 55 HG SER 55 6.254 6.381 0.701 415 H LYS 56 H LYS 56 6.850 9.898 -1.341 416 HA LYS 56 HA LYS 56 6.548 12.173 0.307 417 1HB LYS 56 2HB LYS 56 6.414 12.231 -2.126 418 2HB LYS 56 1HB LYS 56 4.993 11.205 -2.097 419 1HG LYS 56 2HG LYS 56 3.657 12.946 -1.155 420 2HG LYS 56 1HG LYS 56 5.077 13.959 -0.874 421 1HD LYS 56 2HD LYS 56 3.745 14.623 -2.878 422 2HD LYS 56 1HD LYS 56 5.427 14.236 -3.240 423 1HE LYS 56 2HE LYS 56 4.645 11.917 -3.868 424 2HE LYS 56 1HE LYS 56 2.994 12.517 -3.733 425 1HZ LYS 56 1HZ LYS 56 3.831 12.561 -6.013 426 2HZ LYS 56 2HZ LYS 56 5.068 13.619 -5.551 427 3HZ LYS 56 3HZ LYS 56 3.453 14.114 -5.460 428 H ALA 57 H ALA 57 4.942 9.140 0.353 429 HA ALA 57 HA ALA 57 2.653 10.217 1.862 430 1HB ALA 57 1HB ALA 57 2.166 8.632 0.051 431 2HB ALA 57 2HB ALA 57 1.661 8.007 1.619 432 3HB ALA 57 3HB ALA 57 3.137 7.403 0.864 433 H ASP 58 H ASP 58 5.686 9.399 2.573 434 HA ASP 58 HA ASP 58 5.036 8.116 5.152 435 1HB ASP 58 2HB ASP 58 6.221 6.523 3.816 436 2HB ASP 58 1HB ASP 58 7.383 7.726 3.289 437 H ALA 59 H ALA 59 7.015 8.492 6.737 438 HA ALA 59 HA ALA 59 8.256 9.888 8.015 439 1HB ALA 59 1HB ALA 59 9.408 11.798 7.023 440 2HB ALA 59 2HB ALA 59 8.420 11.658 5.569 441 3HB ALA 59 3HB ALA 59 9.551 10.373 5.994 442 H LEU 60 H LEU 60 6.526 10.264 9.393 443 HA LEU 60 HA LEU 60 4.631 12.379 8.779 444 1HB LEU 60 2HB LEU 60 4.808 10.468 11.117 445 2HB LEU 60 1HB LEU 60 3.544 11.665 10.915 446 HG LEU 60 HG LEU 60 2.914 10.523 8.752 447 1HD1 LEU 60 1HD1 LEU 60 3.655 8.242 8.369 448 2HD1 LEU 60 2HD1 LEU 60 4.741 8.336 9.759 449 3HD1 LEU 60 3HD1 LEU 60 5.024 9.350 8.341 450 1HD2 LEU 60 1HD2 LEU 60 1.630 10.165 10.785 451 2HD2 LEU 60 2HD2 LEU 60 2.731 8.879 11.282 452 3HD2 LEU 60 3HD2 LEU 60 1.724 8.678 9.847 453 H GLU 61 H GLU 61 6.114 14.163 8.868 454 HA GLU 61 HA GLU 61 7.645 14.891 11.120 455 1HB GLU 61 2HB GLU 61 6.382 16.679 9.028 456 2HB GLU 61 1HB GLU 61 7.687 17.141 10.111 457 1HG GLU 61 2HG GLU 61 9.153 15.493 9.081 458 2HG GLU 61 1HG GLU 61 7.842 14.966 8.025 459 H HIS 62 H HIS 62 4.324 14.741 10.825 460 HA HIS 62 HA HIS 62 3.791 16.787 12.858 461 1HB HIS 62 2HB HIS 62 1.370 16.305 12.282 462 2HB HIS 62 1HB HIS 62 2.329 17.008 10.985 463 HD1 HIS 62 HD1 HIS 62 3.099 15.292 9.065 464 HD2 HIS 62 HD2 HIS 62 0.151 13.932 11.663 465 HE1 HIS 62 HE1 HIS 62 2.075 13.296 7.941 466 HE2 HIS 62 HE2 HIS 62 0.216 12.572 9.459 467 H HIS 63 H HIS 63 5.027 14.018 13.258 468 HA HIS 63 HA HIS 63 3.401 13.407 15.620 469 1HB HIS 63 2HB HIS 63 4.232 11.418 13.520 470 2HB HIS 63 1HB HIS 63 3.994 10.908 15.186 471 HD1 HIS 63 HD1 HIS 63 1.558 10.914 16.091 472 HD2 HIS 63 HD2 HIS 63 1.899 11.991 12.096 473 HE1 HIS 63 HE1 HIS 63 -0.765 10.793 15.162 474 HE2 HIS 63 HE2 HIS 63 -0.484 11.201 12.705 475 H HIS 64 H HIS 64 4.520 12.749 17.411 476 HA HIS 64 HA HIS 64 6.214 12.347 18.848 477 1HB HIS 64 2HB HIS 64 6.591 10.501 17.051 478 2HB HIS 64 1HB HIS 64 7.990 11.460 16.583 479 HD1 HIS 64 HD1 HIS 64 6.798 9.040 19.070 480 HD2 HIS 64 HD2 HIS 64 9.997 11.664 18.673 481 HE1 HIS 64 HE1 HIS 64 8.481 8.313 20.781 482 HE2 HIS 64 HE2 HIS 64 10.435 9.867 20.481 483 H HIS 65 H HIS 65 8.241 13.242 16.046 484 HA HIS 65 HA HIS 65 8.771 15.896 16.869 485 1HB HIS 65 2HB HIS 65 9.980 14.692 18.702 486 2HB HIS 65 1HB HIS 65 11.002 13.934 17.485 487 HD1 HIS 65 HD1 HIS 65 12.890 15.360 16.465 488 HD2 HIS 65 HD2 HIS 65 10.478 17.448 19.135 489 HE1 HIS 65 HE1 HIS 65 14.094 17.512 16.929 490 HE2 HIS 65 HE2 HIS 65 12.604 18.775 18.509 491 H HIS 66 H HIS 66 9.619 16.993 15.162 492 HA HIS 66 HA HIS 66 10.665 15.394 12.910 493 1HB HIS 66 2HB HIS 66 10.032 17.345 11.482 494 2HB HIS 66 1HB HIS 66 8.667 16.581 12.284 495 HD1 HIS 66 HD1 HIS 66 7.134 18.111 13.473 496 HD2 HIS 66 HD2 HIS 66 10.871 19.830 12.881 497 HE1 HIS 66 HE1 HIS 66 6.921 20.474 14.290 498 HE2 HIS 66 HE2 HIS 66 9.128 21.545 13.732 499 H HIS 67 H HIS 67 12.373 16.315 11.610 500 HA HIS 67 HA HIS 67 14.503 17.451 13.150 501 1HB HIS 67 2HB HIS 67 15.634 17.496 10.801 502 2HB HIS 67 1HB HIS 67 15.256 15.942 11.536 503 HD1 HIS 67 HD1 HIS 67 13.825 18.326 8.947 504 HD2 HIS 67 HD2 HIS 67 13.708 14.311 9.988 505 HE1 HIS 67 HE1 HIS 67 12.512 17.201 7.127 506 HE2 HIS 67 HE2 HIS 67 12.291 14.812 7.887 Start of MODEL 20 1 1H MET 1 1H MET 1 -23.573 6.594 6.853 2 2H MET 1 2H MET 1 -22.273 5.874 6.053 3 3H MET 1 3H MET 1 -21.989 6.963 7.310 4 HA MET 1 HA MET 1 -22.957 5.484 8.907 5 1HB MET 1 2HB MET 1 -24.581 4.501 7.267 6 2HB MET 1 1HB MET 1 -23.270 3.539 6.603 7 1HG MET 1 2HG MET 1 -24.292 3.399 9.438 8 2HG MET 1 1HG MET 1 -24.672 2.258 8.149 9 1HE MET 1 1HE MET 1 -22.331 0.196 10.549 10 2HE MET 1 2HE MET 1 -23.905 0.255 9.756 11 3HE MET 1 3HE MET 1 -23.513 1.418 11.022 12 H THR 2 H THR 2 -21.093 4.138 6.150 13 HA THR 2 HA THR 2 -19.382 2.553 7.769 14 HB THR 2 HB THR 2 -18.009 2.267 5.726 15 HG1 THR 2 HG1 THR 2 -19.061 3.308 3.776 16 1HG2 THR 2 1HG2 THR 2 -20.991 2.060 5.248 17 2HG2 THR 2 2HG2 THR 2 -19.984 0.854 6.050 18 3HG2 THR 2 3HG2 THR 2 -19.740 1.208 4.339 19 H ILE 3 H ILE 3 -17.287 2.840 8.450 20 HA ILE 3 HA ILE 3 -16.314 5.603 8.609 21 HB ILE 3 HB ILE 3 -14.690 4.736 10.252 22 1HG1 ILE 3 2HG1 ILE 3 -16.067 2.067 9.805 23 2HG1 ILE 3 1HG1 ILE 3 -14.422 2.465 9.313 24 1HG2 ILE 3 1HG2 ILE 3 -16.289 4.209 12.029 25 2HG2 ILE 3 2HG2 ILE 3 -17.538 3.908 10.819 26 3HG2 ILE 3 3HG2 ILE 3 -16.868 5.528 11.012 27 1HD1 ILE 3 1HD1 ILE 3 -14.349 1.156 11.308 28 2HD1 ILE 3 2HD1 ILE 3 -15.468 2.245 12.125 29 3HD1 ILE 3 3HD1 ILE 3 -13.851 2.803 11.700 30 H GLN 4 H GLN 4 -16.005 3.147 6.497 31 HA GLN 4 HA GLN 4 -14.641 2.684 4.763 32 1HB GLN 4 2HB GLN 4 -13.013 5.061 5.684 33 2HB GLN 4 1HB GLN 4 -12.785 4.207 4.165 34 1HG GLN 4 2HG GLN 4 -15.071 4.851 3.490 35 2HG GLN 4 1HG GLN 4 -15.238 5.755 4.994 36 1HE2 GLN 4 1HE2 GLN 4 -12.438 6.683 4.896 37 2HE2 GLN 4 2HE2 GLN 4 -12.392 7.903 3.679 38 H ALA 5 H ALA 5 -12.320 3.805 7.228 39 HA ALA 5 HA ALA 5 -10.418 2.879 8.066 40 1HB ALA 5 1HB ALA 5 -12.121 1.489 9.202 41 2HB ALA 5 2HB ALA 5 -10.595 0.640 8.957 42 3HB ALA 5 3HB ALA 5 -11.972 0.295 7.910 43 HA PRO 6 HA PRO 6 -9.113 1.308 3.830 44 1HB PRO 6 2HB PRO 6 -7.365 3.674 3.800 45 2HB PRO 6 1HB PRO 6 -8.530 3.131 2.591 46 1HG PRO 6 2HG PRO 6 -8.964 5.320 4.105 47 2HG PRO 6 1HG PRO 6 -10.286 4.265 3.574 48 1HD PRO 6 2HD PRO 6 -8.909 4.380 6.244 49 2HD PRO 6 1HD PRO 6 -10.644 4.229 5.877 50 H GLU 7 H GLU 7 -8.087 -0.378 4.923 51 HA GLU 7 HA GLU 7 -6.002 -0.490 6.626 52 1HB GLU 7 2HB GLU 7 -7.004 -2.511 5.827 53 2HB GLU 7 1HB GLU 7 -6.458 -2.206 4.184 54 1HG GLU 7 2HG GLU 7 -5.140 -3.959 5.260 55 2HG GLU 7 1HG GLU 7 -4.146 -2.565 4.854 56 H THR 8 H THR 8 -4.291 0.799 6.667 57 HA THR 8 HA THR 8 -2.763 1.340 4.211 58 HB THR 8 HB THR 8 -2.672 2.673 6.932 59 HG1 THR 8 HG1 THR 8 -4.489 3.101 5.466 60 1HG2 THR 8 1HG2 THR 8 -1.132 3.370 4.418 61 2HG2 THR 8 2HG2 THR 8 -0.443 2.689 5.893 62 3HG2 THR 8 3HG2 THR 8 -1.147 4.305 5.914 63 H LYS 9 H LYS 9 -1.200 -0.111 3.829 64 HA LYS 9 HA LYS 9 0.145 -1.414 6.095 65 1HB LYS 9 2HB LYS 9 0.062 -2.291 3.196 66 2HB LYS 9 1HB LYS 9 0.702 -3.209 4.555 67 1HG LYS 9 2HG LYS 9 -1.515 -3.331 5.546 68 2HG LYS 9 1HG LYS 9 -2.167 -2.371 4.223 69 1HD LYS 9 2HD LYS 9 -2.725 -4.546 3.597 70 2HD LYS 9 1HD LYS 9 -1.228 -4.271 2.706 71 1HE LYS 9 2HE LYS 9 -1.360 -5.642 5.393 72 2HE LYS 9 1HE LYS 9 -1.408 -6.499 3.858 73 1HZ LYS 9 1HZ LYS 9 0.782 -5.634 3.340 74 2HZ LYS 9 2HZ LYS 9 0.813 -6.463 4.811 75 3HZ LYS 9 3HZ LYS 9 0.825 -4.778 4.800 76 H ILE 10 H ILE 10 1.702 0.038 6.576 77 HA ILE 10 HA ILE 10 3.368 1.255 4.562 78 HB ILE 10 HB ILE 10 3.666 1.254 7.579 79 1HG1 ILE 10 2HG1 ILE 10 2.442 3.292 5.697 80 2HG1 ILE 10 1HG1 ILE 10 1.547 2.241 6.788 81 1HG2 ILE 10 1HG2 ILE 10 5.779 1.770 6.461 82 2HG2 ILE 10 2HG2 ILE 10 5.117 3.205 7.244 83 3HG2 ILE 10 3HG2 ILE 10 4.977 3.011 5.497 84 1HD1 ILE 10 1HD1 ILE 10 2.624 3.343 8.699 85 2HD1 ILE 10 2HD1 ILE 10 1.704 4.465 7.698 86 3HD1 ILE 10 3HD1 ILE 10 3.462 4.420 7.581 87 H VAL 11 H VAL 11 4.631 -0.132 3.481 88 HA VAL 11 HA VAL 11 6.135 -2.209 4.938 89 HB VAL 11 HB VAL 11 6.370 -3.335 2.754 90 1HG1 VAL 11 1HG1 VAL 11 4.020 -4.010 2.484 91 2HG1 VAL 11 2HG1 VAL 11 3.515 -2.622 3.452 92 3HG1 VAL 11 3HG1 VAL 11 4.479 -3.906 4.184 93 1HG2 VAL 11 1HG2 VAL 11 5.083 -2.532 0.805 94 2HG2 VAL 11 2HG2 VAL 11 6.339 -1.389 1.284 95 3HG2 VAL 11 3HG2 VAL 11 4.655 -1.074 1.701 96 H ASP 12 H ASP 12 8.338 -2.701 4.206 97 HA ASP 12 HA ASP 12 9.831 -0.263 3.595 98 1HB ASP 12 2HB ASP 12 10.818 -3.024 4.352 99 2HB ASP 12 1HB ASP 12 11.828 -1.591 4.188 100 H LYS 13 H LYS 13 8.363 -2.475 1.721 101 HA LYS 13 HA LYS 13 10.538 -2.617 -0.281 102 1HB LYS 13 2HB LYS 13 8.202 -4.513 0.066 103 2HB LYS 13 1HB LYS 13 9.483 -4.658 -1.131 104 1HG LYS 13 2HG LYS 13 11.122 -4.969 0.663 105 2HG LYS 13 1HG LYS 13 9.831 -4.831 1.858 106 1HD LYS 13 2HD LYS 13 10.364 -7.172 1.463 107 2HD LYS 13 1HD LYS 13 8.735 -6.817 0.886 108 1HE LYS 13 2HE LYS 13 9.935 -8.227 -0.699 109 2HE LYS 13 1HE LYS 13 9.589 -6.649 -1.406 110 1HZ LYS 13 1HZ LYS 13 11.865 -7.447 -1.851 111 2HZ LYS 13 2HZ LYS 13 12.193 -7.407 -0.191 112 3HZ LYS 13 3HZ LYS 13 11.846 -5.973 -1.017 113 H SER 14 H SER 14 9.991 -2.348 -2.497 114 HA SER 14 HA SER 14 7.657 -0.651 -2.959 115 1HB SER 14 2HB SER 14 9.857 -1.461 -4.886 116 2HB SER 14 1HB SER 14 8.617 -0.244 -5.183 117 HG SER 14 HG SER 14 9.604 1.130 -3.863 118 H ARG 15 H ARG 15 8.629 -3.925 -3.488 119 HA ARG 15 HA ARG 15 6.268 -4.378 -5.202 120 1HB ARG 15 2HB ARG 15 8.840 -5.957 -4.994 121 2HB ARG 15 1HB ARG 15 7.456 -6.419 -5.983 122 1HG ARG 15 2HG ARG 15 7.695 -4.461 -7.342 123 2HG ARG 15 1HG ARG 15 8.951 -3.822 -6.284 124 1HD ARG 15 2HD ARG 15 10.446 -5.621 -6.914 125 2HD ARG 15 1HD ARG 15 9.177 -6.370 -7.884 126 HE ARG 15 HE ARG 15 9.270 -4.170 -9.183 127 1HH1 ARG 15 1HH1 ARG 15 12.000 -5.603 -7.654 128 2HH1 ARG 15 2HH1 ARG 15 13.124 -4.915 -8.771 129 1HH2 ARG 15 1HH2 ARG 15 10.721 -3.286 -10.613 130 2HH2 ARG 15 2HH2 ARG 15 12.409 -3.612 -10.416 131 H VAL 16 H VAL 16 4.621 -5.242 -4.161 132 HA VAL 16 HA VAL 16 5.114 -7.158 -1.958 133 HB VAL 16 HB VAL 16 2.859 -5.133 -2.083 134 1HG1 VAL 16 1HG1 VAL 16 2.387 -5.855 0.222 135 2HG1 VAL 16 2HG1 VAL 16 3.657 -7.074 0.095 136 3HG1 VAL 16 3HG1 VAL 16 2.222 -7.186 -0.926 137 1HG2 VAL 16 1HG2 VAL 16 4.005 -4.011 -0.213 138 2HG2 VAL 16 2HG2 VAL 16 5.002 -4.032 -1.667 139 3HG2 VAL 16 3HG2 VAL 16 5.341 -5.155 -0.350 140 H ALA 17 H ALA 17 3.918 -9.019 -1.944 141 HA ALA 17 HA ALA 17 2.417 -9.721 -4.301 142 1HB ALA 17 1HB ALA 17 2.219 -11.924 -3.264 143 2HB ALA 17 2HB ALA 17 2.874 -11.283 -1.757 144 3HB ALA 17 3HB ALA 17 3.880 -11.339 -3.204 145 H CYS 18 H CYS 18 0.464 -8.719 -4.455 146 HA CYS 18 HA CYS 18 -1.319 -8.426 -2.216 147 1HB CYS 18 2HB CYS 18 -1.291 -6.765 -4.019 148 2HB CYS 18 1HB CYS 18 -1.816 -7.991 -5.169 149 HG CYS 18 HG CYS 18 -3.639 -6.760 -2.553 150 H ASP 19 H ASP 19 -3.704 -9.083 -2.688 151 HA ASP 19 HA ASP 19 -3.670 -12.003 -3.063 152 1HB ASP 19 2HB ASP 19 -5.819 -11.774 -1.591 153 2HB ASP 19 1HB ASP 19 -4.230 -11.636 -0.839 154 H GLY 20 H GLY 20 -4.730 -9.290 -4.691 155 1HA GLY 20 2HA GLY 20 -7.046 -10.776 -5.795 156 2HA GLY 20 1HA GLY 20 -7.087 -9.045 -5.529 157 H GLY 21 H GLY 21 -7.292 -10.922 -7.948 158 1HA GLY 21 2HA GLY 21 -5.523 -9.317 -9.699 159 2HA GLY 21 1HA GLY 21 -5.618 -11.060 -9.896 160 H GLU 22 H GLU 22 -8.327 -11.463 -9.557 161 HA GLU 22 HA GLU 22 -9.995 -9.712 -11.052 162 1HB GLU 22 2HB GLU 22 -8.778 -10.553 -12.980 163 2HB GLU 22 1HB GLU 22 -9.002 -12.214 -12.453 164 1HG GLU 22 2HG GLU 22 -11.425 -11.983 -12.806 165 2HG GLU 22 1HG GLU 22 -11.174 -10.332 -13.367 166 H GLY 23 H GLY 23 -12.223 -10.565 -11.205 167 1HA GLY 23 2HA GLY 23 -13.266 -11.854 -9.040 168 2HA GLY 23 1HA GLY 23 -14.013 -11.902 -10.625 169 H ALA 24 H ALA 24 -12.603 -13.541 -12.130 170 HA ALA 24 HA ALA 24 -12.890 -16.136 -10.852 171 1HB ALA 24 1HB ALA 24 -13.765 -15.786 -13.103 172 2HB ALA 24 2HB ALA 24 -12.535 -17.049 -13.092 173 3HB ALA 24 3HB ALA 24 -12.140 -15.437 -13.692 174 H LEU 25 H LEU 25 -10.356 -13.975 -11.113 175 HA LEU 25 HA LEU 25 -8.334 -16.117 -10.870 176 1HB LEU 25 2HB LEU 25 -7.958 -13.260 -11.801 177 2HB LEU 25 1HB LEU 25 -6.660 -14.413 -11.562 178 HG LEU 25 HG LEU 25 -8.879 -14.661 -13.607 179 1HD1 LEU 25 1HD1 LEU 25 -5.953 -14.003 -13.957 180 2HD1 LEU 25 2HD1 LEU 25 -7.304 -12.883 -14.154 181 3HD1 LEU 25 3HD1 LEU 25 -7.123 -14.250 -15.256 182 1HD2 LEU 25 1HD2 LEU 25 -7.590 -16.555 -14.471 183 2HD2 LEU 25 2HD2 LEU 25 -8.125 -16.842 -12.816 184 3HD2 LEU 25 3HD2 LEU 25 -6.449 -16.395 -13.133 185 H GLY 26 H GLY 26 -9.789 -15.612 -8.683 186 1HA GLY 26 2HA GLY 26 -8.785 -13.533 -7.010 187 2HA GLY 26 1HA GLY 26 -9.751 -14.905 -6.493 188 H HIS 27 H HIS 27 -7.010 -13.414 -5.796 189 HA HIS 27 HA HIS 27 -5.044 -13.935 -4.787 190 1HB HIS 27 2HB HIS 27 -6.703 -16.333 -3.960 191 2HB HIS 27 1HB HIS 27 -5.145 -15.918 -3.243 192 HD1 HIS 27 HD1 HIS 27 -8.290 -13.864 -3.967 193 HD2 HIS 27 HD2 HIS 27 -5.631 -14.678 -0.885 194 HE1 HIS 27 HE1 HIS 27 -8.937 -12.314 -2.110 195 HE2 HIS 27 HE2 HIS 27 -7.489 -13.029 -0.169 196 HA PRO 28 HA PRO 28 -3.429 -17.014 -7.853 197 1HB PRO 28 2HB PRO 28 -3.088 -15.602 -10.060 198 2HB PRO 28 1HB PRO 28 -4.723 -16.061 -9.561 199 1HG PRO 28 2HG PRO 28 -3.361 -13.411 -9.378 200 2HG PRO 28 1HG PRO 28 -5.070 -13.777 -9.660 201 1HD PRO 28 2HD PRO 28 -3.815 -13.123 -7.165 202 2HD PRO 28 1HD PRO 28 -5.508 -13.591 -7.431 203 H ARG 29 H ARG 29 -2.104 -14.831 -5.976 204 HA ARG 29 HA ARG 29 -0.187 -13.927 -5.486 205 1HB ARG 29 2HB ARG 29 0.477 -16.410 -6.853 206 2HB ARG 29 1HB ARG 29 1.757 -15.229 -6.822 207 1HG ARG 29 2HG ARG 29 0.268 -15.797 -4.320 208 2HG ARG 29 1HG ARG 29 1.496 -16.907 -4.877 209 1HD ARG 29 2HD ARG 29 2.041 -13.979 -4.596 210 2HD ARG 29 1HD ARG 29 2.204 -15.091 -3.236 211 HE ARG 29 HE ARG 29 3.649 -15.652 -5.724 212 1HH1 ARG 29 1HH1 ARG 29 3.774 -14.707 -2.418 213 2HH1 ARG 29 2HH1 ARG 29 5.459 -15.058 -2.281 214 1HH2 ARG 29 1HH2 ARG 29 5.792 -16.070 -5.539 215 2HH2 ARG 29 2HH2 ARG 29 6.598 -15.821 -4.027 216 H VAL 30 H VAL 30 -0.542 -12.077 -6.233 217 HA VAL 30 HA VAL 30 0.687 -11.275 -8.816 218 HB VAL 30 HB VAL 30 -0.901 -9.331 -8.838 219 1HG1 VAL 30 1HG1 VAL 30 -1.334 -11.287 -10.223 220 2HG1 VAL 30 2HG1 VAL 30 -2.848 -10.609 -9.618 221 3HG1 VAL 30 3HG1 VAL 30 -2.178 -12.069 -8.884 222 1HG2 VAL 30 1HG2 VAL 30 -2.921 -9.430 -7.454 223 2HG2 VAL 30 2HG2 VAL 30 -1.473 -9.298 -6.455 224 3HG2 VAL 30 3HG2 VAL 30 -2.290 -10.853 -6.624 225 H TRP 31 H TRP 31 2.381 -9.931 -8.643 226 HA TRP 31 HA TRP 31 2.838 -8.573 -6.074 227 1HB TRP 31 2HB TRP 31 4.735 -9.283 -8.326 228 2HB TRP 31 1HB TRP 31 5.202 -8.350 -6.904 229 HD1 TRP 31 HD TRP 31 3.590 -11.832 -7.612 230 HE1 TRP 31 HE1 TRP 31 4.505 -13.499 -5.876 231 HE3 TRP 31 HE3 TRP 31 6.523 -8.633 -4.906 232 HZ2 TRP 31 HZ2 TRP 31 6.264 -13.457 -3.660 233 HZ3 TRP 31 HZ3 TRP 31 7.800 -9.529 -2.996 234 HH2 TRP 31 HH TRP 31 7.668 -11.892 -2.390 235 H LEU 32 H LEU 32 2.259 -6.518 -5.965 236 HA LEU 32 HA LEU 32 2.033 -4.901 -8.391 237 1HB LEU 32 2HB LEU 32 1.005 -4.602 -5.588 238 2HB LEU 32 1HB LEU 32 1.059 -3.215 -6.657 239 HG LEU 32 HG LEU 32 -0.417 -4.400 -8.255 240 1HD1 LEU 32 1HD1 LEU 32 -1.599 -6.430 -7.536 241 2HD1 LEU 32 2HD1 LEU 32 -0.540 -6.533 -6.130 242 3HD1 LEU 32 3HD1 LEU 32 0.129 -6.700 -7.754 243 1HD2 LEU 32 1HD2 LEU 32 -1.511 -4.218 -5.447 244 2HD2 LEU 32 2HD2 LEU 32 -2.466 -4.240 -6.930 245 3HD2 LEU 32 3HD2 LEU 32 -1.380 -2.894 -6.600 246 H GLN 33 H GLN 33 2.956 -2.839 -8.603 247 HA GLN 33 HA GLN 33 5.483 -2.477 -7.123 248 1HB GLN 33 2HB GLN 33 5.677 -2.727 -9.584 249 2HB GLN 33 1HB GLN 33 4.610 -1.347 -9.806 250 1HG GLN 33 2HG GLN 33 6.756 -0.477 -10.126 251 2HG GLN 33 1HG GLN 33 6.346 -0.011 -8.476 252 1HE2 GLN 33 1HE2 GLN 33 8.446 0.143 -7.749 253 2HE2 GLN 33 2HE2 GLN 33 9.491 -1.226 -7.588 254 H ILE 34 H ILE 34 5.550 -0.879 -5.663 255 HA ILE 34 HA ILE 34 3.632 1.292 -5.649 256 HB ILE 34 HB ILE 34 6.038 0.797 -3.871 257 1HG1 ILE 34 2HG1 ILE 34 3.080 0.353 -3.340 258 2HG1 ILE 34 1HG1 ILE 34 4.250 -0.920 -3.673 259 1HG2 ILE 34 1HG2 ILE 34 5.001 2.477 -2.374 260 2HG2 ILE 34 2HG2 ILE 34 3.794 2.811 -3.614 261 3HG2 ILE 34 3HG2 ILE 34 5.496 3.163 -3.921 262 1HD1 ILE 34 1HD1 ILE 34 4.259 0.921 -1.295 263 2HD1 ILE 34 2HD1 ILE 34 5.457 -0.330 -1.628 264 3HD1 ILE 34 3HD1 ILE 34 3.781 -0.776 -1.307 265 HA PRO 35 HA PRO 35 6.484 3.667 -8.233 266 1HB PRO 35 2HB PRO 35 4.754 5.479 -9.113 267 2HB PRO 35 1HB PRO 35 4.563 3.783 -9.581 268 1HG PRO 35 2HG PRO 35 3.148 5.307 -7.409 269 2HG PRO 35 1HG PRO 35 2.446 4.260 -8.657 270 1HD PRO 35 2HD PRO 35 2.991 3.420 -6.101 271 2HD PRO 35 1HD PRO 35 2.982 2.333 -7.504 272 H GLU 36 H GLU 36 7.815 5.409 -7.798 273 HA GLU 36 HA GLU 36 7.450 7.038 -5.488 274 1HB GLU 36 2HB GLU 36 9.370 7.078 -7.797 275 2HB GLU 36 1HB GLU 36 9.313 8.443 -6.691 276 1HG GLU 36 2HG GLU 36 9.823 5.583 -5.886 277 2HG GLU 36 1HG GLU 36 11.063 6.815 -6.110 278 H ASP 37 H ASP 37 5.945 7.129 -8.467 279 HA ASP 37 HA ASP 37 5.364 9.875 -8.751 280 1HB ASP 37 2HB ASP 37 4.842 8.181 -10.471 281 2HB ASP 37 1HB ASP 37 3.655 7.449 -9.397 282 H THR 38 H THR 38 3.330 7.316 -7.308 283 HA THR 38 HA THR 38 1.766 9.292 -5.815 284 HB THR 38 HB THR 38 0.301 7.384 -5.242 285 HG1 THR 38 HG1 THR 38 0.797 5.327 -5.892 286 1HG2 THR 38 1HG2 THR 38 -0.486 6.842 -7.524 287 2HG2 THR 38 2HG2 THR 38 0.999 7.527 -8.185 288 3HG2 THR 38 3HG2 THR 38 -0.147 8.562 -7.335 289 H GLY 39 H GLY 39 3.704 6.370 -5.127 290 1HA GLY 39 2HA GLY 39 5.090 6.131 -3.197 291 2HA GLY 39 1HA GLY 39 4.102 7.323 -2.367 292 H TRP 40 H TRP 40 2.067 5.274 -3.977 293 HA TRP 40 HA TRP 40 1.891 3.170 -1.995 294 1HB TRP 40 2HB TRP 40 -0.394 3.787 -1.255 295 2HB TRP 40 1HB TRP 40 0.794 5.011 -0.810 296 HD1 TRP 40 HD TRP 40 0.714 7.359 -2.164 297 HE1 TRP 40 HE1 TRP 40 -1.196 8.502 -3.462 298 HE3 TRP 40 HE3 TRP 40 -2.429 3.352 -2.681 299 HZ2 TRP 40 HZ2 TRP 40 -3.707 7.798 -4.539 300 HZ3 TRP 40 HZ3 TRP 40 -4.563 3.678 -3.857 301 HH2 TRP 40 HH TRP 40 -5.189 5.851 -4.767 302 H VAL 41 H VAL 41 0.095 1.633 -2.479 303 HA VAL 41 HA VAL 41 -1.274 1.982 -5.046 304 HB VAL 41 HB VAL 41 0.837 0.765 -5.562 305 1HG1 VAL 41 1HG1 VAL 41 1.121 -1.559 -4.805 306 2HG1 VAL 41 2HG1 VAL 41 -0.276 -1.379 -3.747 307 3HG1 VAL 41 3HG1 VAL 41 1.172 -0.408 -3.469 308 1HG2 VAL 41 1HG2 VAL 41 -1.682 -0.864 -5.910 309 2HG2 VAL 41 2HG2 VAL 41 -0.192 -1.072 -6.827 310 3HG2 VAL 41 3HG2 VAL 41 -1.111 0.425 -6.969 311 H GLU 42 H GLU 42 -3.191 0.565 -5.240 312 HA GLU 42 HA GLU 42 -4.023 -0.479 -2.599 313 1HB GLU 42 2HB GLU 42 -6.285 0.389 -3.002 314 2HB GLU 42 1HB GLU 42 -5.085 1.671 -2.964 315 1HG GLU 42 2HG GLU 42 -5.115 1.798 -5.394 316 2HG GLU 42 1HG GLU 42 -6.280 0.479 -5.463 317 H CYS 43 H CYS 43 -5.342 -2.254 -2.500 318 HA CYS 43 HA CYS 43 -5.719 -3.800 -4.973 319 1HB CYS 43 2HB CYS 43 -4.594 -5.072 -3.268 320 2HB CYS 43 1HB CYS 43 -5.780 -4.607 -2.053 321 HG CYS 43 HG CYS 43 -6.010 -7.365 -2.830 322 HA PRO 44 HA PRO 44 -9.975 -2.312 -4.427 323 1HB PRO 44 2HB PRO 44 -10.809 -2.735 -6.959 324 2HB PRO 44 1HB PRO 44 -9.752 -1.383 -6.531 325 1HG PRO 44 2HG PRO 44 -9.056 -4.010 -7.785 326 2HG PRO 44 1HG PRO 44 -8.451 -2.392 -8.170 327 1HD PRO 44 2HD PRO 44 -7.093 -4.223 -6.624 328 2HD PRO 44 1HD PRO 44 -6.855 -2.468 -6.517 329 H TYR 45 H TYR 45 -8.826 -5.418 -4.742 330 HA TYR 45 HA TYR 45 -11.387 -6.714 -5.255 331 1HB TYR 45 2HB TYR 45 -8.693 -7.983 -4.683 332 2HB TYR 45 1HB TYR 45 -10.125 -8.786 -5.332 333 HD1 TYR 45 HD2 TYR 45 -10.851 -8.375 -7.634 334 HD2 TYR 45 HD1 TYR 45 -7.305 -6.581 -6.114 335 HE1 TYR 45 HE2 TYR 45 -10.164 -7.804 -9.924 336 HE2 TYR 45 HE1 TYR 45 -6.611 -5.998 -8.400 337 HH TYR 45 HH TYR 45 -7.062 -6.823 -10.733 338 H CYS 46 H CYS 46 -8.883 -7.314 -2.743 339 HA CYS 46 HA CYS 46 -11.074 -7.832 -0.842 340 1HB CYS 46 2HB CYS 46 -9.421 -9.646 -1.190 341 2HB CYS 46 1HB CYS 46 -8.152 -8.578 -0.601 342 HG CYS 46 HG CYS 46 -8.591 -8.860 1.942 343 H ASP 47 H ASP 47 -9.321 -5.262 -1.697 344 HA ASP 47 HA ASP 47 -9.050 -3.212 -0.791 345 1HB ASP 47 2HB ASP 47 -10.514 -4.382 1.580 346 2HB ASP 47 1HB ASP 47 -10.108 -2.677 1.397 347 H CYS 48 H CYS 48 -6.906 -3.003 -0.667 348 HA CYS 48 HA CYS 48 -5.740 -2.860 1.958 349 1HB CYS 48 2HB CYS 48 -4.737 -4.913 -0.014 350 2HB CYS 48 1HB CYS 48 -3.670 -4.219 1.203 351 HG CYS 48 HG CYS 48 -6.524 -5.994 1.866 352 H LYS 49 H LYS 49 -4.665 -0.967 1.959 353 HA LYS 49 HA LYS 49 -3.543 0.052 -0.569 354 1HB LYS 49 2HB LYS 49 -5.072 1.558 0.603 355 2HB LYS 49 1HB LYS 49 -4.103 1.447 2.064 356 1HG LYS 49 2HG LYS 49 -2.218 2.513 0.875 357 2HG LYS 49 1HG LYS 49 -3.239 2.672 -0.555 358 1HD LYS 49 2HD LYS 49 -4.793 4.093 0.708 359 2HD LYS 49 1HD LYS 49 -3.789 3.916 2.149 360 1HE LYS 49 2HE LYS 49 -1.926 5.015 0.986 361 2HE LYS 49 1HE LYS 49 -2.925 5.185 -0.456 362 1HZ LYS 49 1HZ LYS 49 -2.864 7.228 0.826 363 2HZ LYS 49 2HZ LYS 49 -3.475 6.427 2.181 364 3HZ LYS 49 3HZ LYS 49 -4.433 6.594 0.799 365 H TYR 50 H TYR 50 -1.444 -0.431 -0.885 366 HA TYR 50 HA TYR 50 0.307 -0.981 1.389 367 1HB TYR 50 2HB TYR 50 0.939 -1.256 -1.564 368 2HB TYR 50 1HB TYR 50 1.798 -1.990 -0.213 369 HD1 TYR 50 HD2 TYR 50 -1.183 -2.167 -2.350 370 HD2 TYR 50 HD1 TYR 50 0.892 -3.975 0.910 371 HE1 TYR 50 HE2 TYR 50 -2.602 -4.165 -2.558 372 HE2 TYR 50 HE1 TYR 50 -0.528 -5.972 0.699 373 HH TYR 50 HH TYR 50 -2.631 -6.663 -0.174 374 H VAL 51 H VAL 51 1.203 0.819 2.251 375 HA VAL 51 HA VAL 51 2.106 2.988 0.467 376 HB VAL 51 HB VAL 51 1.794 2.949 3.481 377 1HG1 VAL 51 1HG1 VAL 51 3.583 4.474 2.778 378 2HG1 VAL 51 2HG1 VAL 51 2.189 5.362 3.392 379 3HG1 VAL 51 3HG1 VAL 51 2.476 5.262 1.652 380 1HG2 VAL 51 1HG2 VAL 51 -0.119 4.436 3.083 381 2HG2 VAL 51 2HG2 VAL 51 -0.344 2.876 2.293 382 3HG2 VAL 51 3HG2 VAL 51 0.121 4.286 1.339 383 H LEU 52 H LEU 52 4.221 3.406 0.107 384 HA LEU 52 HA LEU 52 6.217 1.626 1.209 385 1HB LEU 52 2HB LEU 52 6.336 2.216 -1.134 386 2HB LEU 52 1HB LEU 52 6.427 3.923 -0.741 387 HG LEU 52 HG LEU 52 8.634 3.533 0.325 388 1HD1 LEU 52 1HD1 LEU 52 8.332 0.733 -0.767 389 2HD1 LEU 52 2HD1 LEU 52 8.362 1.190 0.937 390 3HD1 LEU 52 3HD1 LEU 52 9.798 1.412 -0.060 391 1HD2 LEU 52 1HD2 LEU 52 8.420 2.622 -2.544 392 2HD2 LEU 52 2HD2 LEU 52 9.886 3.209 -1.758 393 3HD2 LEU 52 3HD2 LEU 52 8.512 4.292 -1.985 394 H LYS 53 H LYS 53 7.256 1.963 3.051 395 HA LYS 53 HA LYS 53 7.252 4.422 4.483 396 1HB LYS 53 2HB LYS 53 7.411 2.213 5.573 397 2HB LYS 53 1HB LYS 53 8.993 1.968 4.852 398 1HG LYS 53 2HG LYS 53 9.874 3.870 6.124 399 2HG LYS 53 1HG LYS 53 8.279 4.115 6.853 400 1HD LYS 53 2HD LYS 53 8.383 1.868 7.834 401 2HD LYS 53 1HD LYS 53 9.969 1.615 7.102 402 1HE LYS 53 2HE LYS 53 10.863 3.481 8.426 403 2HE LYS 53 1HE LYS 53 9.275 3.711 9.163 404 1HZ LYS 53 1HZ LYS 53 9.437 1.434 10.029 405 2HZ LYS 53 2HZ LYS 53 10.658 2.435 10.620 406 3HZ LYS 53 3HZ LYS 53 11.007 1.308 9.405 407 H GLY 54 H GLY 54 8.340 6.175 3.807 408 1HA GLY 54 2HA GLY 54 10.601 7.171 3.640 409 2HA GLY 54 1HA GLY 54 11.033 5.812 2.611 410 H SER 55 H SER 55 8.110 6.222 1.532 411 HA SER 55 HA SER 55 8.884 7.883 -0.714 412 1HB SER 55 2HB SER 55 6.800 7.225 -1.714 413 2HB SER 55 1HB SER 55 7.458 5.797 -0.913 414 HG SER 55 HG SER 55 5.758 5.754 0.318 415 H LYS 56 H LYS 56 6.817 9.327 -1.502 416 HA LYS 56 HA LYS 56 6.740 11.526 0.332 417 1HB LYS 56 2HB LYS 56 5.135 11.136 -2.203 418 2HB LYS 56 1HB LYS 56 5.371 12.651 -1.343 419 1HG LYS 56 2HG LYS 56 7.826 12.419 -1.793 420 2HG LYS 56 1HG LYS 56 7.444 11.042 -2.828 421 1HD LYS 56 2HD LYS 56 6.519 13.894 -3.181 422 2HD LYS 56 1HD LYS 56 7.675 13.022 -4.188 423 1HE LYS 56 2HE LYS 56 4.740 12.377 -3.867 424 2HE LYS 56 1HE LYS 56 5.494 13.125 -5.273 425 1HZ LYS 56 1HZ LYS 56 6.052 10.389 -4.264 426 2HZ LYS 56 2HZ LYS 56 6.778 11.106 -5.611 427 3HZ LYS 56 3HZ LYS 56 5.122 10.771 -5.621 428 H ALA 57 H ALA 57 4.761 8.760 -0.104 429 HA ALA 57 HA ALA 57 2.236 9.916 0.617 430 1HB ALA 57 1HB ALA 57 2.397 7.857 -0.714 431 2HB ALA 57 2HB ALA 57 1.434 7.618 0.744 432 3HB ALA 57 3HB ALA 57 3.093 7.016 0.673 433 H ASP 58 H ASP 58 4.572 7.884 2.371 434 HA ASP 58 HA ASP 58 3.206 8.148 4.880 435 1HB ASP 58 2HB ASP 58 4.587 6.183 4.304 436 2HB ASP 58 1HB ASP 58 6.024 7.198 4.297 437 H ALA 59 H ALA 59 5.790 9.841 3.241 438 HA ALA 59 HA ALA 59 6.814 11.274 5.455 439 1HB ALA 59 1HB ALA 59 7.895 12.696 3.814 440 2HB ALA 59 2HB ALA 59 6.856 12.055 2.541 441 3HB ALA 59 3HB ALA 59 8.029 11.003 3.333 442 H LEU 60 H LEU 60 4.371 12.129 3.011 443 HA LEU 60 HA LEU 60 2.777 13.731 2.894 444 1HB LEU 60 2HB LEU 60 3.311 14.125 5.842 445 2HB LEU 60 1HB LEU 60 1.979 14.849 4.960 446 HG LEU 60 HG LEU 60 2.404 11.884 5.405 447 1HD1 LEU 60 1HD1 LEU 60 0.335 13.774 6.537 448 2HD1 LEU 60 2HD1 LEU 60 1.697 13.081 7.420 449 3HD1 LEU 60 3HD1 LEU 60 0.417 12.033 6.812 450 1HD2 LEU 60 1HD2 LEU 60 0.189 11.619 4.378 451 2HD2 LEU 60 2HD2 LEU 60 1.355 12.300 3.242 452 3HD2 LEU 60 3HD2 LEU 60 0.154 13.343 4.009 453 H GLU 61 H GLU 61 5.799 14.692 4.406 454 HA GLU 61 HA GLU 61 5.631 17.455 3.575 455 1HB GLU 61 2HB GLU 61 8.157 15.970 4.297 456 2HB GLU 61 1HB GLU 61 7.803 17.678 4.492 457 1HG GLU 61 2HG GLU 61 6.394 17.264 6.353 458 2HG GLU 61 1HG GLU 61 6.398 15.525 6.047 459 H HIS 62 H HIS 62 5.467 15.183 1.512 460 HA HIS 62 HA HIS 62 6.555 14.155 -0.197 461 1HB HIS 62 2HB HIS 62 7.242 15.650 -2.006 462 2HB HIS 62 1HB HIS 62 5.730 16.176 -1.289 463 HD1 HIS 62 HD1 HIS 62 9.356 17.123 -1.557 464 HD2 HIS 62 HD2 HIS 62 5.757 18.754 -0.260 465 HE1 HIS 62 HE1 HIS 62 9.825 19.556 -1.156 466 HE2 HIS 62 HE2 HIS 62 7.603 20.548 -0.518 467 H HIS 63 H HIS 63 7.999 14.121 2.122 468 HA HIS 63 HA HIS 63 9.919 13.237 2.860 469 1HB HIS 63 2HB HIS 63 10.173 12.457 0.401 470 2HB HIS 63 1HB HIS 63 11.356 13.753 0.272 471 HD1 HIS 63 HD1 HIS 63 10.717 10.600 2.303 472 HD2 HIS 63 HD2 HIS 63 13.853 13.102 1.211 473 HE1 HIS 63 HE1 HIS 63 12.790 9.476 3.133 474 HE2 HIS 63 HE2 HIS 63 14.638 11.106 2.653 475 H HIS 64 H HIS 64 10.210 16.288 1.064 476 HA HIS 64 HA HIS 64 10.855 18.344 1.815 477 1HB HIS 64 2HB HIS 64 9.740 17.673 3.914 478 2HB HIS 64 1HB HIS 64 11.238 16.958 4.486 479 HD1 HIS 64 HD1 HIS 64 9.472 20.206 4.104 480 HD2 HIS 64 HD2 HIS 64 13.187 18.827 5.351 481 HE1 HIS 64 HE1 HIS 64 10.529 22.128 5.318 482 HE2 HIS 64 HE2 HIS 64 12.702 21.216 6.194 483 H HIS 65 H HIS 65 12.757 19.581 1.834 484 HA HIS 65 HA HIS 65 15.204 18.333 1.209 485 1HB HIS 65 2HB HIS 65 14.689 21.147 2.204 486 2HB HIS 65 1HB HIS 65 16.237 20.586 1.587 487 HD1 HIS 65 HD1 HIS 65 13.838 22.708 0.502 488 HD2 HIS 65 HD2 HIS 65 15.365 19.239 -1.212 489 HE1 HIS 65 HE1 HIS 65 13.417 22.932 -1.959 490 HE2 HIS 65 HE2 HIS 65 14.496 20.906 -2.989 491 H HIS 66 H HIS 66 16.068 16.908 2.673 492 HA HIS 66 HA HIS 66 16.550 17.843 5.415 493 1HB HIS 66 2HB HIS 66 16.899 15.124 4.135 494 2HB HIS 66 1HB HIS 66 17.406 15.497 5.780 495 HD1 HIS 66 HD1 HIS 66 15.348 16.461 7.347 496 HD2 HIS 66 HD2 HIS 66 14.326 14.224 3.991 497 HE1 HIS 66 HE1 HIS 66 13.000 15.675 7.748 498 HE2 HIS 66 HE2 HIS 66 12.461 14.208 5.783 499 H HIS 67 H HIS 67 18.102 17.819 2.446 500 HA HIS 67 HA HIS 67 20.715 18.300 3.746 501 1HB HIS 67 2HB HIS 67 20.194 17.063 1.027 502 2HB HIS 67 1HB HIS 67 21.783 17.517 1.633 503 HD1 HIS 67 HD1 HIS 67 19.040 15.016 2.150 504 HD2 HIS 67 HD2 HIS 67 22.921 15.732 3.433 505 HE1 HIS 67 HE1 HIS 67 19.733 12.938 3.368 506 HE2 HIS 67 HE2 HIS 67 21.993 13.486 4.317 Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 1H MET 1 1H MET 1 -0.290 25.616 6.677 2 2H MET 1 2H MET 1 0.597 24.569 5.694 3 3H MET 1 3H MET 1 -1.091 24.553 5.637 4 HA MET 1 HA MET 1 -1.144 26.771 4.735 5 1HB MET 1 2HB MET 1 1.877 26.556 4.831 6 2HB MET 1 1HB MET 1 0.986 27.848 4.035 7 1HG MET 1 2HG MET 1 1.838 28.512 6.235 8 2HG MET 1 1HG MET 1 0.076 28.578 6.157 9 1HE MET 1 1HE MET 1 -0.029 28.701 8.814 10 2HE MET 1 2HE MET 1 1.732 28.624 8.896 11 3HE MET 1 3HE MET 1 0.754 27.533 9.877 12 H THR 2 H THR 2 1.174 24.209 3.896 13 HA THR 2 HA THR 2 0.960 24.602 1.060 14 HB THR 2 HB THR 2 2.226 22.425 0.922 15 HG1 THR 2 HG1 THR 2 3.051 22.071 3.343 16 1HG2 THR 2 1HG2 THR 2 3.387 24.496 2.804 17 2HG2 THR 2 2HG2 THR 2 3.438 24.562 1.041 18 3HG2 THR 2 3HG2 THR 2 4.306 23.291 1.902 19 H ILE 3 H ILE 3 -1.227 23.350 3.130 20 HA ILE 3 HA ILE 3 -2.743 21.711 3.220 21 HB ILE 3 HB ILE 3 -4.239 21.459 1.270 22 1HG1 ILE 3 2HG1 ILE 3 -3.809 23.153 -0.647 23 2HG1 ILE 3 1HG1 ILE 3 -2.125 23.086 -0.151 24 1HG2 ILE 3 1HG2 ILE 3 -3.463 24.294 1.940 25 2HG2 ILE 3 2HG2 ILE 3 -4.548 23.256 2.866 26 3HG2 ILE 3 3HG2 ILE 3 -5.002 23.782 1.246 27 1HD1 ILE 3 1HD1 ILE 3 -2.089 20.690 -0.606 28 2HD1 ILE 3 2HD1 ILE 3 -2.573 21.611 -2.028 29 3HD1 ILE 3 3HD1 ILE 3 -3.786 20.753 -1.079 30 H GLN 4 H GLN 4 0.054 20.910 2.260 31 HA GLN 4 HA GLN 4 1.213 19.045 1.783 32 1HB GLN 4 2HB GLN 4 -1.307 17.703 2.802 33 2HB GLN 4 1HB GLN 4 0.279 16.947 2.685 34 1HG GLN 4 2HG GLN 4 1.177 18.516 4.314 35 2HG GLN 4 1HG GLN 4 -0.372 19.351 4.392 36 1HE2 GLN 4 1HE2 GLN 4 -0.019 15.872 4.223 37 2HE2 GLN 4 2HE2 GLN 4 -0.606 15.555 5.812 38 H ALA 5 H ALA 5 0.494 16.475 0.852 39 HA ALA 5 HA ALA 5 -0.999 16.861 -1.626 40 1HB ALA 5 1HB ALA 5 1.253 17.650 -2.192 41 2HB ALA 5 2HB ALA 5 0.830 16.188 -3.084 42 3HB ALA 5 3HB ALA 5 1.919 16.091 -1.701 43 HA PRO 6 HA PRO 6 -1.629 12.539 -0.047 44 1HB PRO 6 2HB PRO 6 -4.229 12.988 -1.420 45 2HB PRO 6 1HB PRO 6 -3.905 12.370 0.204 46 1HG PRO 6 2HG PRO 6 -4.878 14.835 -0.152 47 2HG PRO 6 1HG PRO 6 -3.685 14.495 1.117 48 1HD PRO 6 2HD PRO 6 -3.272 15.759 -1.578 49 2HD PRO 6 1HD PRO 6 -2.593 16.221 -0.002 50 H GLU 7 H GLU 7 -0.014 11.944 -1.617 51 HA GLU 7 HA GLU 7 -0.801 11.680 -4.404 52 1HB GLU 7 2HB GLU 7 1.434 12.482 -3.887 53 2HB GLU 7 1HB GLU 7 1.778 11.028 -2.962 54 1HG GLU 7 2HG GLU 7 1.767 9.681 -4.936 55 2HG GLU 7 1HG GLU 7 1.167 11.019 -5.911 56 H THR 8 H THR 8 -2.317 10.063 -4.564 57 HA THR 8 HA THR 8 -2.040 7.503 -3.293 58 HB THR 8 HB THR 8 -3.872 8.283 -5.584 59 HG1 THR 8 HG1 THR 8 -5.405 8.294 -3.665 60 1HG2 THR 8 1HG2 THR 8 -4.009 5.966 -3.642 61 2HG2 THR 8 2HG2 THR 8 -3.639 5.860 -5.363 62 3HG2 THR 8 3HG2 THR 8 -5.241 6.376 -4.838 63 H LYS 9 H LYS 9 -0.954 5.744 -4.002 64 HA LYS 9 HA LYS 9 -0.393 5.446 -6.870 65 1HB LYS 9 2HB LYS 9 1.681 5.620 -4.694 66 2HB LYS 9 1HB LYS 9 1.995 4.686 -6.151 67 1HG LYS 9 2HG LYS 9 1.706 6.649 -7.530 68 2HG LYS 9 1HG LYS 9 1.240 7.608 -6.125 69 1HD LYS 9 2HD LYS 9 3.438 7.484 -5.207 70 2HD LYS 9 1HD LYS 9 3.927 6.251 -6.373 71 1HE LYS 9 2HE LYS 9 3.828 7.829 -8.180 72 2HE LYS 9 1HE LYS 9 3.110 9.057 -7.137 73 1HZ LYS 9 1HZ LYS 9 5.821 7.921 -6.745 74 2HZ LYS 9 2HZ LYS 9 5.133 9.230 -5.919 75 3HZ LYS 9 3HZ LYS 9 5.507 9.368 -7.564 76 H ILE 10 H ILE 10 -0.861 3.468 -7.532 77 HA ILE 10 HA ILE 10 -1.439 1.399 -5.561 78 HB ILE 10 HB ILE 10 -1.933 1.486 -8.550 79 1HG1 ILE 10 2HG1 ILE 10 -4.363 1.491 -7.761 80 2HG1 ILE 10 1HG1 ILE 10 -3.748 1.800 -6.141 81 1HG2 ILE 10 1HG2 ILE 10 -1.547 -0.816 -7.863 82 2HG2 ILE 10 2HG2 ILE 10 -3.252 -0.571 -8.237 83 3HG2 ILE 10 3HG2 ILE 10 -2.721 -0.645 -6.556 84 1HD1 ILE 10 1HD1 ILE 10 -2.788 3.900 -6.898 85 2HD1 ILE 10 2HD1 ILE 10 -4.514 3.832 -7.245 86 3HD1 ILE 10 3HD1 ILE 10 -3.344 3.578 -8.540 87 H VAL 11 H VAL 11 0.019 -0.112 -5.030 88 HA VAL 11 HA VAL 11 2.294 -0.594 -6.854 89 HB VAL 11 HB VAL 11 2.160 -1.323 -3.927 90 1HG1 VAL 11 1HG1 VAL 11 4.487 -1.029 -5.830 91 2HG1 VAL 11 2HG1 VAL 11 3.856 -2.532 -5.154 92 3HG1 VAL 11 3HG1 VAL 11 4.624 -1.345 -4.099 93 1HG2 VAL 11 1HG2 VAL 11 3.421 0.719 -3.445 94 2HG2 VAL 11 2HG2 VAL 11 1.846 1.097 -4.146 95 3HG2 VAL 11 3HG2 VAL 11 3.302 1.202 -5.137 96 H ASP 12 H ASP 12 3.104 -2.776 -7.068 97 HA ASP 12 HA ASP 12 0.945 -4.664 -7.426 98 1HB ASP 12 2HB ASP 12 2.792 -4.268 -9.104 99 2HB ASP 12 1HB ASP 12 3.894 -5.062 -7.984 100 H LYS 13 H LYS 13 3.825 -4.365 -5.413 101 HA LYS 13 HA LYS 13 3.065 -6.776 -3.922 102 1HB LYS 13 2HB LYS 13 5.641 -5.251 -4.161 103 2HB LYS 13 1HB LYS 13 5.354 -6.255 -2.748 104 1HG LYS 13 2HG LYS 13 6.621 -7.494 -4.373 105 2HG LYS 13 1HG LYS 13 5.014 -8.202 -4.219 106 1HD LYS 13 2HD LYS 13 4.319 -6.999 -6.268 107 2HD LYS 13 1HD LYS 13 5.958 -6.365 -6.429 108 1HE LYS 13 2HE LYS 13 6.814 -8.663 -6.624 109 2HE LYS 13 1HE LYS 13 5.171 -9.285 -6.478 110 1HZ LYS 13 1HZ LYS 13 5.870 -9.194 -8.775 111 2HZ LYS 13 2HZ LYS 13 6.174 -7.537 -8.656 112 3HZ LYS 13 3HZ LYS 13 4.593 -8.118 -8.514 113 H SER 14 H SER 14 3.300 -6.674 -1.513 114 HA SER 14 HA SER 14 1.706 -4.470 -0.549 115 1HB SER 14 2HB SER 14 2.805 -6.866 0.940 116 2HB SER 14 1HB SER 14 1.612 -5.727 1.568 117 HG SER 14 HG SER 14 0.684 -7.658 0.674 118 H ARG 15 H ARG 15 5.033 -5.638 0.072 119 HA ARG 15 HA ARG 15 5.484 -3.374 1.848 120 1HB ARG 15 2HB ARG 15 7.666 -4.262 2.275 121 2HB ARG 15 1HB ARG 15 6.515 -5.585 2.332 122 1HG ARG 15 2HG ARG 15 7.206 -6.251 0.058 123 2HG ARG 15 1HG ARG 15 8.403 -4.957 0.068 124 1HD ARG 15 2HD ARG 15 9.362 -6.006 2.157 125 2HD ARG 15 1HD ARG 15 8.299 -7.382 1.862 126 HE ARG 15 HE ARG 15 10.520 -6.533 0.116 127 1HH1 ARG 15 1HH1 ARG 15 8.328 -8.961 1.220 128 2HH1 ARG 15 2HH1 ARG 15 9.126 -10.219 0.343 129 1HH2 ARG 15 1HH2 ARG 15 11.554 -8.168 -0.952 130 2HH2 ARG 15 2HH2 ARG 15 10.924 -9.781 -0.866 131 H VAL 16 H VAL 16 6.092 -1.443 1.194 132 HA VAL 16 HA VAL 16 7.042 -1.127 -1.586 133 HB VAL 16 HB VAL 16 5.539 0.901 0.087 134 1HG1 VAL 16 1HG1 VAL 16 6.932 1.922 -1.631 135 2HG1 VAL 16 2HG1 VAL 16 5.226 2.078 -2.052 136 3HG1 VAL 16 3HG1 VAL 16 6.226 0.868 -2.857 137 1HG2 VAL 16 1HG2 VAL 16 3.584 0.370 -1.298 138 2HG2 VAL 16 2HG2 VAL 16 4.119 -1.032 -0.373 139 3HG2 VAL 16 3HG2 VAL 16 4.495 -0.916 -2.093 140 H ALA 17 H ALA 17 9.032 -0.344 -1.868 141 HA ALA 17 HA ALA 17 10.561 0.738 0.318 142 1HB ALA 17 1HB ALA 17 12.407 0.837 -1.254 143 2HB ALA 17 2HB ALA 17 11.310 0.548 -2.605 144 3HB ALA 17 3HB ALA 17 11.579 -0.714 -1.402 145 H CYS 18 H CYS 18 9.296 2.625 0.822 146 HA CYS 18 HA CYS 18 9.082 4.746 -1.151 147 1HB CYS 18 2HB CYS 18 7.255 4.356 0.462 148 2HB CYS 18 1HB CYS 18 8.346 4.751 1.788 149 HG CYS 18 HG CYS 18 6.388 6.810 0.943 150 H ASP 19 H ASP 19 9.595 7.058 -0.086 151 HA ASP 19 HA ASP 19 12.322 6.965 1.019 152 1HB ASP 19 2HB ASP 19 11.419 8.577 -1.377 153 2HB ASP 19 1HB ASP 19 12.966 8.790 -0.562 154 H GLY 20 H GLY 20 9.974 9.497 -0.004 155 1HA GLY 20 2HA GLY 20 9.169 10.440 2.428 156 2HA GLY 20 1HA GLY 20 10.760 11.159 2.233 157 H GLY 21 H GLY 21 10.035 13.287 2.110 158 1HA GLY 21 2HA GLY 21 8.110 13.988 -0.003 159 2HA GLY 21 1HA GLY 21 8.663 15.046 1.282 160 H GLU 22 H GLU 22 10.161 16.541 0.761 161 HA GLU 22 HA GLU 22 11.462 16.579 -1.795 162 1HB GLU 22 2HB GLU 22 11.751 18.235 0.714 163 2HB GLU 22 1HB GLU 22 12.788 18.486 -0.682 164 1HG GLU 22 2HG GLU 22 10.878 20.053 -0.571 165 2HG GLU 22 1HG GLU 22 10.928 19.100 -2.050 166 H GLY 23 H GLY 23 13.855 16.638 -2.053 167 1HA GLY 23 2HA GLY 23 15.251 14.432 -1.255 168 2HA GLY 23 1HA GLY 23 16.023 15.956 -1.647 169 H ALA 24 H ALA 24 15.372 17.571 0.437 170 HA ALA 24 HA ALA 24 17.064 16.544 2.533 171 1HB ALA 24 1HB ALA 24 15.624 19.193 2.337 172 2HB ALA 24 2HB ALA 24 17.258 18.859 1.760 173 3HB ALA 24 3HB ALA 24 16.901 18.784 3.484 174 H LEU 25 H LEU 25 13.835 16.144 1.981 175 HA LEU 25 HA LEU 25 13.154 16.064 4.852 176 1HB LEU 25 2HB LEU 25 11.330 16.423 2.464 177 2HB LEU 25 1HB LEU 25 10.779 16.236 4.119 178 HG LEU 25 HG LEU 25 12.419 18.538 3.031 179 1HD1 LEU 25 1HD1 LEU 25 9.573 18.421 4.030 180 2HD1 LEU 25 2HD1 LEU 25 10.083 18.629 2.356 181 3HD1 LEU 25 3HD1 LEU 25 10.435 19.882 3.545 182 1HD2 LEU 25 1HD2 LEU 25 11.380 18.096 5.835 183 2HD2 LEU 25 2HD2 LEU 25 12.207 19.538 5.245 184 3HD2 LEU 25 3HD2 LEU 25 13.070 18.004 5.337 185 H GLY 26 H GLY 26 14.580 13.995 3.889 186 1HA GLY 26 2HA GLY 26 13.919 11.766 4.877 187 2HA GLY 26 1HA GLY 26 12.593 11.805 3.726 188 H HIS 27 H HIS 27 13.072 10.098 2.469 189 HA HIS 27 HA HIS 27 13.983 8.929 0.764 190 1HB HIS 27 2HB HIS 27 15.667 11.422 0.436 191 2HB HIS 27 1HB HIS 27 15.728 10.054 -0.675 192 HD1 HIS 27 HD1 HIS 27 12.810 11.957 0.859 193 HD2 HIS 27 HD2 HIS 27 14.230 10.725 -2.842 194 HE1 HIS 27 HE1 HIS 27 10.984 12.525 -0.767 195 HE2 HIS 27 HE2 HIS 27 11.971 11.977 -3.026 196 HA PRO 28 HA PRO 28 17.768 7.559 3.055 197 1HB PRO 28 2HB PRO 28 16.984 6.614 5.405 198 2HB PRO 28 1HB PRO 28 17.110 8.360 5.154 199 1HG PRO 28 2HG PRO 28 14.684 6.645 5.315 200 2HG PRO 28 1HG PRO 28 14.896 8.341 5.786 201 1HD PRO 28 2HD PRO 28 13.828 7.313 3.321 202 2HD PRO 28 1HD PRO 28 14.080 9.010 3.772 203 H ARG 29 H ARG 29 15.042 6.138 1.818 204 HA ARG 29 HA ARG 29 14.467 4.137 1.068 205 1HB ARG 29 2HB ARG 29 16.696 3.538 0.509 206 2HB ARG 29 1HB ARG 29 17.145 3.326 2.189 207 1HG ARG 29 2HG ARG 29 15.079 1.553 0.938 208 2HG ARG 29 1HG ARG 29 16.799 1.249 0.712 209 1HD ARG 29 2HD ARG 29 16.934 1.475 3.282 210 2HD ARG 29 1HD ARG 29 15.195 1.228 3.237 211 HE ARG 29 HE ARG 29 16.458 -0.821 1.767 212 1HH1 ARG 29 1HH1 ARG 29 16.103 0.265 5.017 213 2HH1 ARG 29 2HH1 ARG 29 16.202 -1.328 5.680 214 1HH2 ARG 29 1HH2 ARG 29 16.583 -2.872 2.633 215 2HH2 ARG 29 2HH2 ARG 29 16.483 -3.079 4.347 216 H VAL 30 H VAL 30 12.705 3.963 2.153 217 HA VAL 30 HA VAL 30 12.750 2.425 4.677 218 HB VAL 30 HB VAL 30 10.746 3.703 5.461 219 1HG1 VAL 30 1HG1 VAL 30 13.238 5.354 5.009 220 2HG1 VAL 30 2HG1 VAL 30 12.968 4.217 6.330 221 3HG1 VAL 30 3HG1 VAL 30 11.989 5.679 6.212 222 1HG2 VAL 30 1HG2 VAL 30 10.267 5.898 4.458 223 2HG2 VAL 30 2HG2 VAL 30 9.967 4.585 3.319 224 3HG2 VAL 30 3HG2 VAL 30 11.429 5.562 3.173 225 H TRP 31 H TRP 31 11.405 0.715 4.773 226 HA TRP 31 HA TRP 31 9.642 0.233 2.454 227 1HB TRP 31 2HB TRP 31 10.984 -1.705 4.357 228 2HB TRP 31 1HB TRP 31 9.838 -2.182 3.108 229 HD1 TRP 31 HD1 TRP 31 13.259 -0.343 3.318 230 HE1 TRP 31 HE1 TRP 31 14.611 -0.962 1.218 231 HE3 TRP 31 HE3 TRP 31 9.767 -3.214 0.924 232 HZ2 TRP 31 HZ2 TRP 31 14.244 -2.472 -1.143 233 HZ3 TRP 31 HZ3 TRP 31 10.349 -4.212 -1.249 234 HH2 TRP 31 HH2 TRP 31 12.545 -3.847 -2.260 235 H LEU 32 H LEU 32 7.542 0.569 2.836 236 HA LEU 32 HA LEU 32 6.477 0.052 5.543 237 1HB LEU 32 2HB LEU 32 5.429 1.829 3.334 238 2HB LEU 32 1HB LEU 32 4.531 1.467 4.796 239 HG LEU 32 HG LEU 32 6.478 2.476 6.095 240 1HD1 LEU 32 1HD1 LEU 32 7.926 4.043 4.903 241 2HD1 LEU 32 2HD1 LEU 32 7.239 3.517 3.365 242 3HD1 LEU 32 3HD1 LEU 32 8.172 2.388 4.345 243 1HD2 LEU 32 1HD2 LEU 32 4.368 3.643 5.807 244 2HD2 LEU 32 2HD2 LEU 32 4.892 4.254 4.237 245 3HD2 LEU 32 3HD2 LEU 32 5.713 4.779 5.709 246 H GLN 33 H GLN 33 4.938 -1.451 5.871 247 HA GLN 33 HA GLN 33 4.239 -3.211 3.648 248 1HB GLN 33 2HB GLN 33 5.090 -4.153 5.761 249 2HB GLN 33 1HB GLN 33 3.724 -3.465 6.624 250 1HG GLN 33 2HG GLN 33 3.262 -5.762 6.322 251 2HG GLN 33 1HG GLN 33 2.222 -4.888 5.200 252 1HE2 GLN 33 1HE2 GLN 33 1.987 -6.725 3.890 253 2HE2 GLN 33 2HE2 GLN 33 3.269 -7.297 2.880 254 H ILE 34 H ILE 34 2.408 -2.931 2.537 255 HA ILE 34 HA ILE 34 0.156 -1.448 3.561 256 HB ILE 34 HB ILE 34 0.405 -3.081 1.021 257 1HG1 ILE 34 2HG1 ILE 34 0.619 -0.082 1.437 258 2HG1 ILE 34 1HG1 ILE 34 1.981 -1.161 1.154 259 1HG2 ILE 34 1HG2 ILE 34 -1.563 -1.765 0.272 260 2HG2 ILE 34 2HG2 ILE 34 -1.702 -1.101 1.897 261 3HG2 ILE 34 3HG2 ILE 34 -1.920 -2.831 1.631 262 1HD1 ILE 34 1HD1 ILE 34 1.356 0.017 -0.871 263 2HD1 ILE 34 2HD1 ILE 34 -0.280 -0.632 -0.763 264 3HD1 ILE 34 3HD1 ILE 34 1.082 -1.717 -1.047 265 HA PRO 35 HA PRO 35 -1.676 -5.228 5.255 266 1HB PRO 35 2HB PRO 35 -3.525 -4.070 6.807 267 2HB PRO 35 1HB PRO 35 -1.806 -3.981 7.216 268 1HG PRO 35 2HG PRO 35 -3.548 -1.921 5.905 269 2HG PRO 35 1HG PRO 35 -2.338 -1.708 7.183 270 1HD PRO 35 2HD PRO 35 -1.880 -1.214 4.504 271 2HD PRO 35 1HD PRO 35 -0.607 -1.602 5.680 272 H GLU 36 H GLU 36 -2.965 -6.434 3.965 273 HA GLU 36 HA GLU 36 -4.896 -5.559 2.155 274 1HB GLU 36 2HB GLU 36 -4.685 -8.206 3.613 275 2HB GLU 36 1HB GLU 36 -5.737 -7.919 2.233 276 1HG GLU 36 2HG GLU 36 -3.869 -7.555 0.785 277 2HG GLU 36 1HG GLU 36 -2.744 -7.564 2.142 278 H ASP 37 H ASP 37 -5.067 -5.745 5.546 279 HA ASP 37 HA ASP 37 -7.797 -6.108 6.047 280 1HB ASP 37 2HB ASP 37 -5.897 -4.357 7.621 281 2HB ASP 37 1HB ASP 37 -7.326 -5.193 8.224 282 H THR 38 H THR 38 -6.033 -3.272 4.967 283 HA THR 38 HA THR 38 -8.601 -1.839 4.746 284 HB THR 38 HB THR 38 -7.285 -0.900 6.651 285 HG1 THR 38 HG1 THR 38 -8.485 0.722 6.017 286 1HG2 THR 38 1HG2 THR 38 -5.370 0.040 4.512 287 2HG2 THR 38 2HG2 THR 38 -5.024 -1.219 5.696 288 3HG2 THR 38 3HG2 THR 38 -5.308 0.438 6.228 289 H GLY 39 H GLY 39 -5.258 -2.120 3.523 290 1HA GLY 39 2HA GLY 39 -5.026 -2.621 1.173 291 2HA GLY 39 1HA GLY 39 -6.392 -1.577 0.853 292 H TRP 40 H TRP 40 -4.359 0.001 3.037 293 HA TRP 40 HA TRP 40 -2.731 1.227 0.933 294 1HB TRP 40 2HB TRP 40 -3.495 3.511 1.585 295 2HB TRP 40 1HB TRP 40 -4.766 2.532 0.859 296 HD1 TRP 40 HD1 TRP 40 -6.799 1.789 2.420 297 HE1 TRP 40 HE1 TRP 40 -7.624 2.621 4.702 298 HE3 TRP 40 HE3 TRP 40 -2.676 4.458 3.856 299 HZ2 TRP 40 HZ2 TRP 40 -6.669 4.200 6.831 300 HZ3 TRP 40 HZ3 TRP 40 -2.715 5.598 6.035 301 HH2 TRP 40 HH2 TRP 40 -4.674 5.470 7.493 302 H VAL 41 H VAL 41 -1.106 2.755 1.738 303 HA VAL 41 HA VAL 41 -0.730 2.959 4.632 304 HB VAL 41 HB VAL 41 0.629 0.980 3.885 305 1HG1 VAL 41 1HG1 VAL 41 2.668 1.349 2.581 306 2HG1 VAL 41 2HG1 VAL 41 2.217 3.037 2.341 307 3HG1 VAL 41 3HG1 VAL 41 1.227 1.753 1.645 308 1HG2 VAL 41 1HG2 VAL 41 2.201 3.344 4.924 309 2HG2 VAL 41 2HG2 VAL 41 2.681 1.652 5.055 310 3HG2 VAL 41 3HG2 VAL 41 1.236 2.225 5.887 311 H GLU 42 H GLU 42 0.373 4.886 5.248 312 HA GLU 42 HA GLU 42 0.846 6.774 3.017 313 1HB GLU 42 2HB GLU 42 -0.285 7.306 5.766 314 2HB GLU 42 1HB GLU 42 0.234 8.579 4.670 315 1HG GLU 42 2HG GLU 42 -1.416 7.739 3.008 316 2HG GLU 42 1HG GLU 42 -1.992 6.596 4.221 317 H CYS 43 H CYS 43 2.643 8.006 2.967 318 HA CYS 43 HA CYS 43 4.577 7.795 5.196 319 1HB CYS 43 2HB CYS 43 5.097 8.572 2.312 320 2HB CYS 43 1HB CYS 43 6.314 8.364 3.567 321 HG CYS 43 HG CYS 43 4.604 5.599 3.439 322 HA PRO 44 HA PRO 44 2.888 11.866 5.908 323 1HB PRO 44 2HB PRO 44 4.215 12.478 8.191 324 2HB PRO 44 1HB PRO 44 2.907 11.291 8.129 325 1HG PRO 44 2HG PRO 44 5.875 10.840 8.065 326 2HG PRO 44 1HG PRO 44 4.644 10.008 9.037 327 1HD PRO 44 2HD PRO 44 5.629 8.928 6.768 328 2HD PRO 44 1HD PRO 44 3.933 8.703 7.251 329 H TYR 45 H TYR 45 5.737 11.532 4.427 330 HA TYR 45 HA TYR 45 6.721 14.248 4.947 331 1HB TYR 45 2HB TYR 45 7.894 12.072 3.193 332 2HB TYR 45 1HB TYR 45 8.646 13.626 3.537 333 HD1 TYR 45 HD1 TYR 45 9.647 14.069 5.724 334 HD2 TYR 45 HD2 TYR 45 7.828 10.312 4.879 335 HE1 TYR 45 HE1 TYR 45 10.728 13.103 7.709 336 HE2 TYR 45 HE2 TYR 45 8.904 9.337 6.861 337 HH TYR 45 HH TYR 45 10.444 11.254 9.242 338 H CYS 46 H CYS 46 6.526 12.477 1.819 339 HA CYS 46 HA CYS 46 5.279 14.787 0.564 340 1HB CYS 46 2HB CYS 46 6.922 13.518 -0.718 341 2HB CYS 46 1HB CYS 46 5.971 12.053 -0.548 342 HG CYS 46 HG CYS 46 3.778 13.231 -2.019 343 H ASP 47 H ASP 47 4.026 12.563 2.550 344 HA ASP 47 HA ASP 47 1.999 11.625 2.947 345 1HB ASP 47 2HB ASP 47 1.167 13.942 1.196 346 2HB ASP 47 1HB ASP 47 0.012 12.908 2.036 347 H CYS 48 H CYS 48 3.537 10.581 0.721 348 HA CYS 48 HA CYS 48 1.880 9.779 -1.413 349 1HB CYS 48 2HB CYS 48 4.278 8.336 -0.253 350 2HB CYS 48 1HB CYS 48 3.576 8.062 -1.846 351 HG CYS 48 HG CYS 48 4.292 10.494 -2.901 352 H LYS 49 H LYS 49 0.044 8.684 -1.179 353 HA LYS 49 HA LYS 49 -0.247 6.690 0.956 354 1HB LYS 49 2HB LYS 49 -1.939 8.514 0.698 355 2HB LYS 49 1HB LYS 49 -2.361 7.853 -0.874 356 1HG LYS 49 2HG LYS 49 -3.189 5.827 0.135 357 2HG LYS 49 1HG LYS 49 -2.595 6.329 1.720 358 1HD LYS 49 2HD LYS 49 -4.123 8.293 1.613 359 2HD LYS 49 1HD LYS 49 -4.777 7.656 0.104 360 1HE LYS 49 2HE LYS 49 -5.584 5.681 1.238 361 2HE LYS 49 1HE LYS 49 -4.814 6.184 2.742 362 1HZ LYS 49 1HZ LYS 49 -7.015 7.620 1.363 363 2HZ LYS 49 2HZ LYS 49 -6.286 8.099 2.811 364 3HZ LYS 49 3HZ LYS 49 -7.175 6.663 2.743 365 H TYR 50 H TYR 50 0.519 4.748 0.297 366 HA TYR 50 HA TYR 50 0.294 3.926 -2.486 367 1HB TYR 50 2HB TYR 50 1.613 2.558 -0.126 368 2HB TYR 50 1HB TYR 50 1.717 2.026 -1.802 369 HD1 TYR 50 HD1 TYR 50 2.832 3.559 -3.489 370 HD2 TYR 50 HD2 TYR 50 3.090 4.208 0.712 371 HE1 TYR 50 HE1 TYR 50 4.786 5.008 -3.838 372 HE2 TYR 50 HE2 TYR 50 5.044 5.659 0.373 373 HH TYR 50 HH TYR 50 6.795 6.043 -1.291 374 H VAL 51 H VAL 51 -1.439 2.905 -3.179 375 HA VAL 51 HA VAL 51 -3.061 1.269 -1.353 376 HB VAL 51 HB VAL 51 -3.626 2.155 -4.200 377 1HG1 VAL 51 1HG1 VAL 51 -4.769 0.069 -3.706 378 2HG1 VAL 51 2HG1 VAL 51 -5.935 1.392 -3.746 379 3HG1 VAL 51 3HG1 VAL 51 -5.395 0.735 -2.200 380 1HG2 VAL 51 1HG2 VAL 51 -5.246 3.692 -3.171 381 2HG2 VAL 51 2HG2 VAL 51 -3.600 4.029 -2.634 382 3HG2 VAL 51 3HG2 VAL 51 -4.718 3.173 -1.570 383 H LEU 52 H LEU 52 -3.329 -0.928 -1.597 384 HA LEU 52 HA LEU 52 -1.353 -2.344 -3.130 385 1HB LEU 52 2HB LEU 52 -2.045 -3.095 -0.898 386 2HB LEU 52 1HB LEU 52 -3.666 -3.392 -1.491 387 HG LEU 52 HG LEU 52 -2.798 -5.161 -2.978 388 1HD1 LEU 52 1HD1 LEU 52 -0.140 -4.604 -1.658 389 2HD1 LEU 52 2HD1 LEU 52 -0.554 -4.297 -3.346 390 3HD1 LEU 52 3HD1 LEU 52 -0.495 -5.952 -2.740 391 1HD2 LEU 52 1HD2 LEU 52 -2.017 -5.482 -0.073 392 2HD2 LEU 52 2HD2 LEU 52 -2.257 -6.797 -1.224 393 3HD2 LEU 52 3HD2 LEU 52 -3.614 -5.770 -0.768 394 H LYS 53 H LYS 53 -1.539 -3.332 -5.028 395 HA LYS 53 HA LYS 53 -3.488 -2.740 -6.890 396 1HB LYS 53 2HB LYS 53 -1.261 -3.514 -7.465 397 2HB LYS 53 1HB LYS 53 -1.600 -5.095 -6.781 398 1HG LYS 53 2HG LYS 53 -3.269 -5.500 -8.514 399 2HG LYS 53 1HG LYS 53 -2.953 -3.901 -9.196 400 1HD LYS 53 2HD LYS 53 -0.655 -4.523 -9.682 401 2HD LYS 53 1HD LYS 53 -0.887 -6.093 -8.908 402 1HE LYS 53 2HE LYS 53 -2.566 -6.666 -10.605 403 2HE LYS 53 1HE LYS 53 -2.311 -5.102 -11.377 404 1HZ LYS 53 1HZ LYS 53 -0.047 -5.713 -11.855 405 2HZ LYS 53 2HZ LYS 53 -1.083 -6.902 -12.462 406 3HZ LYS 53 3HZ LYS 53 -0.219 -7.181 -11.034 407 H GLY 54 H GLY 54 -5.612 -3.209 -6.753 408 1HA GLY 54 2HA GLY 54 -7.428 -4.631 -7.121 409 2HA GLY 54 1HA GLY 54 -6.397 -6.011 -6.796 410 H SER 55 H SER 55 -5.949 -3.869 -4.304 411 HA SER 55 HA SER 55 -7.353 -5.493 -2.421 412 1HB SER 55 2HB SER 55 -5.311 -4.357 -1.755 413 2HB SER 55 1HB SER 55 -6.038 -2.784 -2.086 414 HG SER 55 HG SER 55 -6.743 -4.642 -0.053 415 H LYS 56 H LYS 56 -8.758 -4.303 -0.670 416 HA LYS 56 HA LYS 56 -11.166 -3.497 -1.951 417 1HB LYS 56 2HB LYS 56 -11.015 -4.704 0.249 418 2HB LYS 56 1HB LYS 56 -10.472 -3.199 0.980 419 1HG LYS 56 2HG LYS 56 -12.562 -2.124 0.457 420 2HG LYS 56 1HG LYS 56 -13.108 -3.541 -0.444 421 1HD LYS 56 2HD LYS 56 -13.020 -4.865 1.647 422 2HD LYS 56 1HD LYS 56 -12.550 -3.407 2.526 423 1HE LYS 56 2HE LYS 56 -15.113 -3.730 0.962 424 2HE LYS 56 1HE LYS 56 -14.968 -3.926 2.708 425 1HZ LYS 56 1HZ LYS 56 -15.756 -1.697 1.881 426 2HZ LYS 56 2HZ LYS 56 -14.180 -1.423 1.333 427 3HZ LYS 56 3HZ LYS 56 -14.474 -1.672 2.980 428 H ALA 57 H ALA 57 -8.454 -1.735 -0.654 429 HA ALA 57 HA ALA 57 -9.682 0.859 -0.710 430 1HB ALA 57 1HB ALA 57 -7.676 0.418 0.631 431 2HB ALA 57 2HB ALA 57 -7.402 1.728 -0.518 432 3HB ALA 57 3HB ALA 57 -6.753 0.118 -0.840 433 H ASP 58 H ASP 58 -8.455 -1.266 -3.100 434 HA ASP 58 HA ASP 58 -8.307 0.842 -5.143 435 1HB ASP 58 2HB ASP 58 -6.429 -0.812 -4.912 436 2HB ASP 58 1HB ASP 58 -7.555 -2.095 -5.337 437 H ALA 59 H ALA 59 -10.829 -0.055 -3.934 438 HA ALA 59 HA ALA 59 -12.155 -1.610 -6.033 439 1HB ALA 59 1HB ALA 59 -14.058 -1.688 -4.503 440 2HB ALA 59 2HB ALA 59 -13.224 -0.596 -3.397 441 3HB ALA 59 3HB ALA 59 -12.577 -2.209 -3.697 442 H LEU 60 H LEU 60 -11.291 1.417 -6.015 443 HA LEU 60 HA LEU 60 -13.805 2.747 -6.568 444 1HB LEU 60 2HB LEU 60 -10.933 3.673 -6.783 445 2HB LEU 60 1HB LEU 60 -12.308 4.684 -7.178 446 HG LEU 60 HG LEU 60 -13.110 4.356 -4.798 447 1HD1 LEU 60 1HD1 LEU 60 -10.323 3.268 -4.408 448 2HD1 LEU 60 2HD1 LEU 60 -11.830 2.367 -4.238 449 3HD1 LEU 60 3HD1 LEU 60 -11.464 3.685 -3.127 450 1HD2 LEU 60 1HD2 LEU 60 -11.567 6.026 -3.878 451 2HD2 LEU 60 2HD2 LEU 60 -12.053 6.422 -5.525 452 3HD2 LEU 60 3HD2 LEU 60 -10.456 5.739 -5.219 453 H GLU 61 H GLU 61 -12.919 4.374 -8.785 454 HA GLU 61 HA GLU 61 -12.941 4.424 -11.060 455 1HB GLU 61 2HB GLU 61 -11.889 1.593 -10.817 456 2HB GLU 61 1HB GLU 61 -12.034 2.465 -12.336 457 1HG GLU 61 2HG GLU 61 -10.391 3.491 -10.035 458 2HG GLU 61 1HG GLU 61 -9.740 2.397 -11.253 459 H HIS 62 H HIS 62 -13.791 0.995 -10.564 460 HA HIS 62 HA HIS 62 -16.591 1.390 -10.927 461 1HB HIS 62 2HB HIS 62 -16.743 0.122 -13.114 462 2HB HIS 62 1HB HIS 62 -16.095 1.752 -13.235 463 HD1 HIS 62 HD1 HIS 62 -13.693 2.023 -14.053 464 HD2 HIS 62 HD2 HIS 62 -14.847 -1.950 -13.598 465 HE1 HIS 62 HE1 HIS 62 -11.897 0.668 -15.162 466 HE2 HIS 62 HE2 HIS 62 -12.714 -1.705 -15.048 467 H HIS 63 H HIS 63 -17.783 -0.447 -10.462 468 HA HIS 63 HA HIS 63 -16.341 -2.436 -8.954 469 1HB HIS 63 2HB HIS 63 -19.292 -2.001 -9.439 470 2HB HIS 63 1HB HIS 63 -18.654 -3.288 -8.420 471 HD1 HIS 63 HD1 HIS 63 -20.107 -2.045 -6.535 472 HD2 HIS 63 HD2 HIS 63 -16.762 0.010 -7.902 473 HE1 HIS 63 HE1 HIS 63 -19.669 -0.262 -4.826 474 HE2 HIS 63 HE2 HIS 63 -17.704 1.033 -5.716 475 H HIS 64 H HIS 64 -17.426 -4.755 -9.082 476 HA HIS 64 HA HIS 64 -17.831 -5.706 -11.786 477 1HB HIS 64 2HB HIS 64 -15.960 -7.409 -11.550 478 2HB HIS 64 1HB HIS 64 -15.457 -5.748 -11.834 479 HD1 HIS 64 HD1 HIS 64 -14.923 -8.559 -9.599 480 HD2 HIS 64 HD2 HIS 64 -14.508 -4.429 -9.391 481 HE1 HIS 64 HE1 HIS 64 -13.468 -8.129 -7.602 482 HE2 HIS 64 HE2 HIS 64 -13.302 -5.626 -7.441 483 H HIS 65 H HIS 65 -17.046 -6.896 -8.485 484 HA HIS 65 HA HIS 65 -18.245 -8.109 -6.993 485 1HB HIS 65 2HB HIS 65 -19.886 -6.358 -7.394 486 2HB HIS 65 1HB HIS 65 -20.553 -7.254 -8.752 487 HD1 HIS 65 HD1 HIS 65 -20.106 -7.693 -5.003 488 HD2 HIS 65 HD2 HIS 65 -22.689 -8.800 -8.062 489 HE1 HIS 65 HE1 HIS 65 -21.989 -8.907 -3.880 490 HE2 HIS 65 HE2 HIS 65 -23.487 -9.662 -5.753 491 H HIS 66 H HIS 66 -17.690 -9.377 -9.958 492 HA HIS 66 HA HIS 66 -18.260 -11.234 -11.161 493 1HB HIS 66 2HB HIS 66 -18.072 -13.362 -9.912 494 2HB HIS 66 1HB HIS 66 -16.792 -12.234 -9.507 495 HD1 HIS 66 HD1 HIS 66 -19.957 -13.723 -8.051 496 HD2 HIS 66 HD2 HIS 66 -16.570 -11.638 -6.835 497 HE1 HIS 66 HE1 HIS 66 -20.004 -13.765 -5.547 498 HE2 HIS 66 HE2 HIS 66 -18.017 -12.401 -4.833 499 H HIS 67 H HIS 67 -19.845 -13.521 -10.636 500 HA HIS 67 HA HIS 67 -22.510 -12.329 -10.654 501 1HB HIS 67 2HB HIS 67 -23.340 -14.516 -11.377 502 2HB HIS 67 1HB HIS 67 -22.022 -13.969 -12.398 503 HD1 HIS 67 HD1 HIS 67 -19.952 -15.448 -12.528 504 HD2 HIS 67 HD2 HIS 67 -22.730 -16.770 -9.735 505 HE1 HIS 67 HE1 HIS 67 -19.225 -17.765 -11.895 506 HE2 HIS 67 HE2 HIS 67 -20.830 -18.482 -10.100 Start of MODEL 2 1 1H MET 1 1H MET 1 -3.348 29.550 -0.226 2 2H MET 1 2H MET 1 -3.308 27.866 -0.081 3 3H MET 1 3H MET 1 -3.859 28.582 -1.510 4 HA MET 1 HA MET 1 -1.693 29.463 -1.988 5 1HB MET 1 2HB MET 1 -0.846 28.035 0.549 6 2HB MET 1 1HB MET 1 0.231 28.860 -0.570 7 1HG MET 1 2HG MET 1 -0.794 30.986 -0.045 8 2HG MET 1 1HG MET 1 -1.973 30.189 0.997 9 1HE MET 1 1HE MET 1 0.238 32.090 3.584 10 2HE MET 1 2HE MET 1 -1.396 31.805 2.986 11 3HE MET 1 3HE MET 1 -0.220 32.647 1.977 12 H THR 2 H THR 2 -1.494 26.320 -0.276 13 HA THR 2 HA THR 2 -1.005 25.008 -2.890 14 HB THR 2 HB THR 2 0.235 23.252 -1.652 15 HG1 THR 2 HG1 THR 2 0.816 23.798 0.580 16 1HG2 THR 2 1HG2 THR 2 1.278 26.044 -1.105 17 2HG2 THR 2 2HG2 THR 2 1.489 25.142 -2.606 18 3HG2 THR 2 3HG2 THR 2 2.237 24.565 -1.119 19 H ILE 3 H ILE 3 -1.952 22.963 -3.265 20 HA ILE 3 HA ILE 3 -4.233 22.259 -1.554 21 HB ILE 3 HB ILE 3 -3.375 21.106 -4.225 22 1HG1 ILE 3 2HG1 ILE 3 -5.604 23.039 -3.528 23 2HG1 ILE 3 1HG1 ILE 3 -4.128 23.442 -4.402 24 1HG2 ILE 3 1HG2 ILE 3 -5.561 20.010 -4.263 25 2HG2 ILE 3 2HG2 ILE 3 -5.925 20.653 -2.663 26 3HG2 ILE 3 3HG2 ILE 3 -4.621 19.482 -2.867 27 1HD1 ILE 3 1HD1 ILE 3 -4.817 21.986 -6.233 28 2HD1 ILE 3 2HD1 ILE 3 -6.029 23.221 -5.898 29 3HD1 ILE 3 3HD1 ILE 3 -6.286 21.565 -5.351 30 H GLN 4 H GLN 4 -1.048 21.254 -2.407 31 HA GLN 4 HA GLN 4 0.374 19.676 -1.664 32 1HB GLN 4 2HB GLN 4 -1.689 19.181 0.499 33 2HB GLN 4 1HB GLN 4 -0.044 18.557 0.500 34 1HG GLN 4 2HG GLN 4 0.820 20.857 0.568 35 2HG GLN 4 1HG GLN 4 -0.831 21.468 0.591 36 1HE2 GLN 4 1HE2 GLN 4 0.211 18.612 2.332 37 2HE2 GLN 4 2HE2 GLN 4 0.031 19.286 3.907 38 H ALA 5 H ALA 5 -2.619 18.007 -0.741 39 HA ALA 5 HA ALA 5 -3.661 16.136 -1.472 40 1HB ALA 5 1HB ALA 5 -2.319 16.685 -4.112 41 2HB ALA 5 2HB ALA 5 -3.821 17.428 -3.565 42 3HB ALA 5 3HB ALA 5 -3.747 15.689 -3.839 43 HA PRO 6 HA PRO 6 -0.286 13.167 -0.613 44 1HB PRO 6 2HB PRO 6 -2.675 11.521 0.070 45 2HB PRO 6 1HB PRO 6 -1.204 11.817 1.007 46 1HG PRO 6 2HG PRO 6 -3.514 12.972 1.683 47 2HG PRO 6 1HG PRO 6 -1.977 13.848 1.825 48 1HD PRO 6 2HD PRO 6 -4.101 14.076 -0.286 49 2HD PRO 6 1HD PRO 6 -3.144 15.356 0.495 50 H GLU 7 H GLU 7 0.097 13.051 -2.901 51 HA GLU 7 HA GLU 7 -1.293 11.880 -4.902 52 1HB GLU 7 2HB GLU 7 1.537 12.277 -4.316 53 2HB GLU 7 1HB GLU 7 1.277 10.863 -5.326 54 1HG GLU 7 2HG GLU 7 0.129 13.569 -5.969 55 2HG GLU 7 1HG GLU 7 1.709 13.027 -6.526 56 H THR 8 H THR 8 -2.158 9.989 -5.351 57 HA THR 8 HA THR 8 -1.671 7.713 -3.577 58 HB THR 8 HB THR 8 -3.739 8.117 -5.760 59 HG1 THR 8 HG1 THR 8 -3.678 8.580 -2.989 60 1HG2 THR 8 1HG2 THR 8 -3.255 5.735 -5.474 61 2HG2 THR 8 2HG2 THR 8 -4.847 6.124 -4.821 62 3HG2 THR 8 3HG2 THR 8 -3.479 5.887 -3.732 63 H LYS 9 H LYS 9 -0.738 5.785 -4.206 64 HA LYS 9 HA LYS 9 0.269 5.635 -6.979 65 1HB LYS 9 2HB LYS 9 1.975 6.396 -5.244 66 2HB LYS 9 1HB LYS 9 1.853 4.786 -4.546 67 1HG LYS 9 2HG LYS 9 2.607 3.815 -6.667 68 2HG LYS 9 1HG LYS 9 2.727 5.436 -7.357 69 1HD LYS 9 2HD LYS 9 4.341 5.985 -5.489 70 2HD LYS 9 1HD LYS 9 4.342 4.266 -5.090 71 1HE LYS 9 2HE LYS 9 6.255 4.839 -6.499 72 2HE LYS 9 1HE LYS 9 5.159 3.747 -7.345 73 1HZ LYS 9 1HZ LYS 9 4.289 5.570 -8.594 74 2HZ LYS 9 2HZ LYS 9 5.971 5.612 -8.719 75 3HZ LYS 9 3HZ LYS 9 5.172 6.695 -7.697 76 H ILE 10 H ILE 10 -0.497 3.854 -7.941 77 HA ILE 10 HA ILE 10 -1.554 1.657 -6.353 78 HB ILE 10 HB ILE 10 -1.516 1.990 -9.364 79 1HG1 ILE 10 2HG1 ILE 10 -2.765 3.811 -8.282 80 2HG1 ILE 10 1HG1 ILE 10 -3.863 2.724 -9.123 81 1HG2 ILE 10 1HG2 ILE 10 -3.111 0.116 -7.603 82 2HG2 ILE 10 2HG2 ILE 10 -1.805 -0.337 -8.700 83 3HG2 ILE 10 3HG2 ILE 10 -3.317 0.303 -9.346 84 1HD1 ILE 10 1HD1 ILE 10 -4.785 3.390 -6.995 85 2HD1 ILE 10 2HD1 ILE 10 -3.351 2.798 -6.156 86 3HD1 ILE 10 3HD1 ILE 10 -4.424 1.665 -6.980 87 H VAL 11 H VAL 11 -0.221 0.083 -5.698 88 HA VAL 11 HA VAL 11 2.044 -0.712 -7.431 89 HB VAL 11 HB VAL 11 3.168 -1.514 -5.387 90 1HG1 VAL 11 1HG1 VAL 11 3.675 0.689 -4.411 91 2HG1 VAL 11 2HG1 VAL 11 2.271 1.371 -5.234 92 3HG1 VAL 11 3HG1 VAL 11 3.626 0.746 -6.174 93 1HG2 VAL 11 1HG2 VAL 11 1.201 -2.041 -4.042 94 2HG2 VAL 11 2HG2 VAL 11 0.788 -0.329 -3.937 95 3HG2 VAL 11 3HG2 VAL 11 2.259 -0.928 -3.170 96 H ASP 12 H ASP 12 2.741 -3.015 -7.211 97 HA ASP 12 HA ASP 12 0.394 -4.795 -7.072 98 1HB ASP 12 2HB ASP 12 3.063 -5.348 -8.388 99 2HB ASP 12 1HB ASP 12 1.575 -6.274 -8.569 100 H LYS 13 H LYS 13 3.036 -3.933 -5.249 101 HA LYS 13 HA LYS 13 3.176 -6.561 -3.909 102 1HB LYS 13 2HB LYS 13 5.329 -4.517 -4.426 103 2HB LYS 13 1HB LYS 13 5.490 -5.696 -3.131 104 1HG LYS 13 2HG LYS 13 5.047 -6.407 -6.029 105 2HG LYS 13 1HG LYS 13 6.624 -6.344 -5.241 106 1HD LYS 13 2HD LYS 13 5.900 -8.070 -3.647 107 2HD LYS 13 1HD LYS 13 4.320 -8.133 -4.429 108 1HE LYS 13 2HE LYS 13 5.317 -8.950 -6.475 109 2HE LYS 13 1HE LYS 13 6.937 -8.756 -5.802 110 1HZ LYS 13 1HZ LYS 13 6.490 -10.465 -4.205 111 2HZ LYS 13 2HZ LYS 13 6.114 -11.061 -5.741 112 3HZ LYS 13 3HZ LYS 13 4.875 -10.584 -4.697 113 H SER 14 H SER 14 3.113 -6.634 -1.683 114 HA SER 14 HA SER 14 1.763 -4.494 -0.351 115 1HB SER 14 2HB SER 14 2.987 -7.002 0.831 116 2HB SER 14 1HB SER 14 1.827 -5.941 1.627 117 HG SER 14 HG SER 14 0.297 -6.977 0.648 118 H ARG 15 H ARG 15 5.086 -5.359 -0.721 119 HA ARG 15 HA ARG 15 5.896 -3.500 1.413 120 1HB ARG 15 2HB ARG 15 7.612 -5.408 -0.199 121 2HB ARG 15 1HB ARG 15 8.128 -4.457 1.193 122 1HG ARG 15 2HG ARG 15 6.618 -5.692 2.636 123 2HG ARG 15 1HG ARG 15 6.014 -6.598 1.251 124 1HD ARG 15 2HD ARG 15 8.348 -7.452 0.901 125 2HD ARG 15 1HD ARG 15 8.793 -6.680 2.422 126 HE ARG 15 HE ARG 15 7.006 -8.978 2.094 127 1HH1 ARG 15 1HH1 ARG 15 8.826 -6.904 4.150 128 2HH1 ARG 15 2HH1 ARG 15 8.551 -7.876 5.549 129 1HH2 ARG 15 1HH2 ARG 15 6.707 -10.240 3.886 130 2HH2 ARG 15 2HH2 ARG 15 7.380 -9.744 5.400 131 H VAL 16 H VAL 16 6.153 -1.479 0.801 132 HA VAL 16 HA VAL 16 7.103 -0.888 -1.942 133 HB VAL 16 HB VAL 16 5.221 0.825 -0.303 134 1HG1 VAL 16 1HG1 VAL 16 6.041 1.019 -3.208 135 2HG1 VAL 16 2HG1 VAL 16 6.602 2.073 -1.910 136 3HG1 VAL 16 3HG1 VAL 16 4.900 2.076 -2.374 137 1HG2 VAL 16 1HG2 VAL 16 4.132 -1.270 -0.941 138 2HG2 VAL 16 2HG2 VAL 16 4.594 -1.008 -2.623 139 3HG2 VAL 16 3HG2 VAL 16 3.459 0.091 -1.839 140 H ALA 17 H ALA 17 8.875 0.365 -2.129 141 HA ALA 17 HA ALA 17 10.254 1.321 0.194 142 1HB ALA 17 1HB ALA 17 11.966 2.074 -1.338 143 2HB ALA 17 2HB ALA 17 10.877 1.861 -2.712 144 3HB ALA 17 3HB ALA 17 11.431 0.459 -1.797 145 H CYS 18 H CYS 18 10.462 3.368 0.969 146 HA CYS 18 HA CYS 18 9.113 5.564 -0.472 147 1HB CYS 18 2HB CYS 18 7.738 4.861 1.438 148 2HB CYS 18 1HB CYS 18 9.110 5.081 2.518 149 HG CYS 18 HG CYS 18 9.199 7.926 1.681 150 H ASP 19 H ASP 19 11.391 5.766 -1.273 151 HA ASP 19 HA ASP 19 13.482 6.525 0.491 152 1HB ASP 19 2HB ASP 19 13.228 6.997 -2.490 153 2HB ASP 19 1HB ASP 19 14.712 7.123 -1.549 154 H GLY 20 H GLY 20 12.194 8.653 -2.093 155 1HA GLY 20 2HA GLY 20 11.087 10.657 -0.633 156 2HA GLY 20 1HA GLY 20 12.807 10.975 -0.481 157 H GLY 21 H GLY 21 11.738 13.001 -1.482 158 1HA GLY 21 2HA GLY 21 11.818 12.807 -4.435 159 2HA GLY 21 1HA GLY 21 10.977 14.060 -3.533 160 H GLU 22 H GLU 22 12.039 15.925 -3.073 161 HA GLU 22 HA GLU 22 14.578 16.474 -4.204 162 1HB GLU 22 2HB GLU 22 13.078 18.046 -2.092 163 2HB GLU 22 1HB GLU 22 14.409 18.646 -3.075 164 1HG GLU 22 2HG GLU 22 11.637 17.901 -3.972 165 2HG GLU 22 1HG GLU 22 12.397 19.490 -4.003 166 H GLY 23 H GLY 23 16.410 17.440 -2.894 167 1HA GLY 23 2HA GLY 23 17.757 15.595 -1.411 168 2HA GLY 23 1HA GLY 23 18.025 17.319 -1.250 169 H ALA 24 H ALA 24 15.954 18.294 0.095 170 HA ALA 24 HA ALA 24 16.365 17.482 2.753 171 1HB ALA 24 1HB ALA 24 14.082 19.110 1.637 172 2HB ALA 24 2HB ALA 24 15.655 19.737 2.132 173 3HB ALA 24 3HB ALA 24 14.573 19.029 3.330 174 H LEU 25 H LEU 25 14.006 16.453 0.391 175 HA LEU 25 HA LEU 25 12.400 15.009 2.358 176 1HB LEU 25 2HB LEU 25 12.140 15.162 -0.653 177 2HB LEU 25 1HB LEU 25 10.991 14.400 0.431 178 HG LEU 25 HG LEU 25 11.645 17.352 0.336 179 1HD1 LEU 25 1HD1 LEU 25 9.158 15.850 -0.491 180 2HD1 LEU 25 2HD1 LEU 25 10.333 16.600 -1.574 181 3HD1 LEU 25 3HD1 LEU 25 9.366 17.604 -0.495 182 1HD2 LEU 25 1HD2 LEU 25 9.639 15.870 2.042 183 2HD2 LEU 25 2HD2 LEU 25 9.830 17.622 1.954 184 3HD2 LEU 25 3HD2 LEU 25 11.127 16.626 2.613 185 H GLY 26 H GLY 26 15.274 14.419 0.923 186 1HA GLY 26 2HA GLY 26 14.910 11.720 0.015 187 2HA GLY 26 1HA GLY 26 16.439 12.539 0.265 188 H HIS 27 H HIS 27 14.304 10.200 1.444 189 HA HIS 27 HA HIS 27 15.530 10.097 4.101 190 1HB HIS 27 2HB HIS 27 13.376 8.289 2.973 191 2HB HIS 27 1HB HIS 27 13.813 8.503 4.667 192 HD1 HIS 27 HD1 HIS 27 11.521 9.754 2.111 193 HD2 HIS 27 HD2 HIS 27 13.148 11.195 5.656 194 HE1 HIS 27 HE1 HIS 27 10.075 11.697 2.782 195 HE2 HIS 27 HE2 HIS 27 11.214 12.671 4.791 196 HA PRO 28 HA PRO 28 18.641 7.133 3.239 197 1HB PRO 28 2HB PRO 28 17.538 5.434 5.432 198 2HB PRO 28 1HB PRO 28 19.185 6.019 5.181 199 1HG PRO 28 2HG PRO 28 17.624 7.155 7.011 200 2HG PRO 28 1HG PRO 28 18.696 8.145 6.003 201 1HD PRO 28 2HD PRO 28 15.734 7.750 5.807 202 2HD PRO 28 1HD PRO 28 16.697 9.215 5.520 203 H ARG 29 H ARG 29 16.046 4.961 4.377 204 HA ARG 29 HA ARG 29 15.230 3.911 1.958 205 1HB ARG 29 2HB ARG 29 17.584 3.137 1.762 206 2HB ARG 29 1HB ARG 29 17.387 2.214 3.240 207 1HG ARG 29 2HG ARG 29 15.547 1.716 0.933 208 2HG ARG 29 1HG ARG 29 17.166 1.044 0.929 209 1HD ARG 29 2HD ARG 29 16.627 0.084 3.211 210 2HD ARG 29 1HD ARG 29 14.962 0.548 2.909 211 HE ARG 29 HE ARG 29 15.818 -0.994 0.747 212 1HH1 ARG 29 1HH1 ARG 29 15.295 -1.376 4.135 213 2HH1 ARG 29 2HH1 ARG 29 14.800 -3.027 3.985 214 1HH2 ARG 29 1HH2 ARG 29 15.168 -3.126 0.576 215 2HH2 ARG 29 2HH2 ARG 29 14.727 -3.998 2.002 216 H VAL 30 H VAL 30 13.359 3.957 3.017 217 HA VAL 30 HA VAL 30 12.893 1.907 5.091 218 HB VAL 30 HB VAL 30 11.030 3.302 5.953 219 1HG1 VAL 30 1HG1 VAL 30 13.712 4.699 5.939 220 2HG1 VAL 30 2HG1 VAL 30 13.239 3.388 7.018 221 3HG1 VAL 30 3HG1 VAL 30 12.420 4.946 7.117 222 1HG2 VAL 30 1HG2 VAL 30 10.872 5.667 5.302 223 2HG2 VAL 30 2HG2 VAL 30 10.546 4.600 3.935 224 3HG2 VAL 30 3HG2 VAL 30 12.106 5.411 4.070 225 H TRP 31 H TRP 31 11.296 0.453 4.744 226 HA TRP 31 HA TRP 31 9.598 0.811 2.350 227 1HB TRP 31 2HB TRP 31 10.814 -1.700 3.521 228 2HB TRP 31 1HB TRP 31 9.518 -1.736 2.326 229 HD1 TRP 31 HD1 TRP 31 12.854 0.276 2.447 230 HE1 TRP 31 HE1 TRP 31 14.039 -0.036 0.187 231 HE3 TRP 31 HE3 TRP 31 9.506 -2.877 0.209 232 HZ2 TRP 31 HZ2 TRP 31 13.617 -1.454 -2.223 233 HZ3 TRP 31 HZ3 TRP 31 9.972 -3.668 -2.071 234 HH2 TRP 31 HH2 TRP 31 11.987 -2.969 -3.263 235 H LEU 32 H LEU 32 7.455 0.834 2.641 236 HA LEU 32 HA LEU 32 6.403 0.362 5.325 237 1HB LEU 32 2HB LEU 32 5.255 1.679 2.870 238 2HB LEU 32 1HB LEU 32 4.277 1.332 4.285 239 HG LEU 32 HG LEU 32 5.786 2.778 5.642 240 1HD1 LEU 32 1HD1 LEU 32 7.324 4.311 4.504 241 2HD1 LEU 32 2HD1 LEU 32 7.048 3.455 2.989 242 3HD1 LEU 32 3HD1 LEU 32 7.822 2.628 4.340 243 1HD2 LEU 32 1HD2 LEU 32 4.960 4.908 4.788 244 2HD2 LEU 32 2HD2 LEU 32 3.705 3.672 4.721 245 3HD2 LEU 32 3HD2 LEU 32 4.554 4.148 3.248 246 H GLN 33 H GLN 33 4.546 -0.922 5.729 247 HA GLN 33 HA GLN 33 4.214 -3.158 3.824 248 1HB GLN 33 2HB GLN 33 5.201 -3.758 6.012 249 2HB GLN 33 1HB GLN 33 3.791 -3.103 6.830 250 1HG GLN 33 2HG GLN 33 3.636 -5.495 6.762 251 2HG GLN 33 1HG GLN 33 2.389 -4.809 5.723 252 1HE2 GLN 33 1HE2 GLN 33 2.510 -5.132 3.518 253 2HE2 GLN 33 2HE2 GLN 33 3.599 -6.266 2.805 254 H ILE 34 H ILE 34 2.398 -2.862 2.661 255 HA ILE 34 HA ILE 34 0.136 -1.383 3.576 256 HB ILE 34 HB ILE 34 0.413 -3.237 1.200 257 1HG1 ILE 34 2HG1 ILE 34 0.518 -0.213 1.375 258 2HG1 ILE 34 1HG1 ILE 34 1.909 -1.266 1.151 259 1HG2 ILE 34 1HG2 ILE 34 -1.613 -2.160 0.321 260 2HG2 ILE 34 2HG2 ILE 34 -1.785 -1.259 1.828 261 3HG2 ILE 34 3HG2 ILE 34 -1.932 -3.017 1.829 262 1HD1 ILE 34 1HD1 ILE 34 -0.390 -0.950 -0.761 263 2HD1 ILE 34 2HD1 ILE 34 1.011 -1.997 -0.990 264 3HD1 ILE 34 3HD1 ILE 34 1.219 -0.247 -0.934 265 HA PRO 35 HA PRO 35 -1.864 -4.924 5.588 266 1HB PRO 35 2HB PRO 35 -3.666 -3.563 6.994 267 2HB PRO 35 1HB PRO 35 -1.943 -3.412 7.382 268 1HG PRO 35 2HG PRO 35 -3.686 -1.571 5.771 269 2HG PRO 35 1HG PRO 35 -2.535 -1.157 7.050 270 1HD PRO 35 2HD PRO 35 -1.955 -1.023 4.362 271 2HD PRO 35 1HD PRO 35 -0.732 -1.263 5.625 272 H GLU 36 H GLU 36 -3.307 -6.220 4.550 273 HA GLU 36 HA GLU 36 -5.068 -5.414 2.526 274 1HB GLU 36 2HB GLU 36 -5.440 -7.865 4.267 275 2HB GLU 36 1HB GLU 36 -6.047 -7.624 2.636 276 1HG GLU 36 2HG GLU 36 -4.257 -8.897 2.111 277 2HG GLU 36 1HG GLU 36 -3.430 -7.341 2.146 278 H ASP 37 H ASP 37 -5.377 -5.321 5.925 279 HA ASP 37 HA ASP 37 -8.130 -5.290 6.341 280 1HB ASP 37 2HB ASP 37 -6.065 -3.641 7.823 281 2HB ASP 37 1HB ASP 37 -7.609 -4.218 8.445 282 H THR 38 H THR 38 -5.981 -2.775 5.169 283 HA THR 38 HA THR 38 -8.258 -0.892 4.931 284 HB THR 38 HB THR 38 -6.650 0.932 4.875 285 HG1 THR 38 HG1 THR 38 -4.467 0.597 4.857 286 1HG2 THR 38 1HG2 THR 38 -5.709 0.795 7.133 287 2HG2 THR 38 2HG2 THR 38 -6.006 -0.944 7.157 288 3HG2 THR 38 3HG2 THR 38 -7.363 0.184 7.103 289 H GLY 39 H GLY 39 -5.315 -2.041 3.304 290 1HA GLY 39 2HA GLY 39 -5.237 -2.665 1.005 291 2HA GLY 39 1HA GLY 39 -6.602 -1.601 0.695 292 H TRP 40 H TRP 40 -4.532 0.025 2.697 293 HA TRP 40 HA TRP 40 -2.723 1.067 0.683 294 1HB TRP 40 2HB TRP 40 -3.572 3.374 0.800 295 2HB TRP 40 1HB TRP 40 -4.806 2.286 0.170 296 HD1 TRP 40 HD1 TRP 40 -6.892 1.721 1.824 297 HE1 TRP 40 HE1 TRP 40 -7.905 3.060 3.775 298 HE3 TRP 40 HE3 TRP 40 -3.023 4.947 2.705 299 HZ2 TRP 40 HZ2 TRP 40 -7.171 5.183 5.458 300 HZ3 TRP 40 HZ3 TRP 40 -3.261 6.598 4.515 301 HH2 TRP 40 HH2 TRP 40 -5.290 6.711 5.858 302 H VAL 41 H VAL 41 -1.211 2.665 1.564 303 HA VAL 41 HA VAL 41 -1.347 3.209 4.428 304 HB VAL 41 HB VAL 41 -0.024 1.124 4.292 305 1HG1 VAL 41 1HG1 VAL 41 2.174 1.083 3.245 306 2HG1 VAL 41 2HG1 VAL 41 1.947 2.733 2.663 307 3HG1 VAL 41 3HG1 VAL 41 0.923 1.434 2.052 308 1HG2 VAL 41 1HG2 VAL 41 1.582 3.557 5.095 309 2HG2 VAL 41 2HG2 VAL 41 1.920 1.900 5.592 310 3HG2 VAL 41 3HG2 VAL 41 0.426 2.683 6.103 311 H GLU 42 H GLU 42 -0.841 5.295 4.789 312 HA GLU 42 HA GLU 42 0.427 6.809 2.620 313 1HB GLU 42 2HB GLU 42 -0.356 8.811 3.757 314 2HB GLU 42 1HB GLU 42 -1.684 7.680 3.545 315 1HG GLU 42 2HG GLU 42 -1.483 6.996 5.888 316 2HG GLU 42 1HG GLU 42 -0.136 8.113 6.100 317 H CYS 43 H CYS 43 2.320 7.983 2.849 318 HA CYS 43 HA CYS 43 4.198 7.021 4.771 319 1HB CYS 43 2HB CYS 43 5.011 7.656 2.595 320 2HB CYS 43 1HB CYS 43 4.389 9.295 2.786 321 HG CYS 43 HG CYS 43 7.326 8.805 3.072 322 HA PRO 44 HA PRO 44 3.304 10.023 7.968 323 1HB PRO 44 2HB PRO 44 5.250 9.335 9.704 324 2HB PRO 44 1HB PRO 44 3.840 8.305 9.423 325 1HG PRO 44 2HG PRO 44 6.613 8.066 8.303 326 2HG PRO 44 1HG PRO 44 5.551 6.797 8.942 327 1HD PRO 44 2HD PRO 44 5.859 7.298 6.270 328 2HD PRO 44 1HD PRO 44 4.378 6.613 6.972 329 H TYR 45 H TYR 45 5.878 10.141 5.841 330 HA TYR 45 HA TYR 45 7.189 12.401 7.183 331 1HB TYR 45 2HB TYR 45 8.055 10.841 4.733 332 2HB TYR 45 1HB TYR 45 8.958 12.161 5.468 333 HD1 TYR 45 HD2 TYR 45 9.665 11.864 7.937 334 HD2 TYR 45 HD1 TYR 45 8.408 8.637 5.457 335 HE1 TYR 45 HE2 TYR 45 10.777 10.277 9.448 336 HE2 TYR 45 HE1 TYR 45 9.517 7.042 6.965 337 HH TYR 45 HH TYR 45 10.580 7.876 10.060 338 H CYS 46 H CYS 46 6.972 11.989 3.660 339 HA CYS 46 HA CYS 46 4.978 14.000 3.254 340 1HB CYS 46 2HB CYS 46 6.872 15.408 4.088 341 2HB CYS 46 1HB CYS 46 7.835 14.861 2.724 342 HG CYS 46 HG CYS 46 6.081 15.976 0.806 343 H ASP 47 H ASP 47 5.978 11.342 2.235 344 HA ASP 47 HA ASP 47 6.867 11.898 -0.471 345 1HB ASP 47 2HB ASP 47 6.339 9.225 0.846 346 2HB ASP 47 1HB ASP 47 7.253 9.514 -0.632 347 H CYS 48 H CYS 48 4.592 9.272 0.300 348 HA CYS 48 HA CYS 48 2.435 10.499 -1.216 349 1HB CYS 48 2HB CYS 48 3.884 8.063 -2.295 350 2HB CYS 48 1HB CYS 48 2.338 8.650 -2.899 351 HG CYS 48 HG CYS 48 5.426 9.671 -3.584 352 H LYS 49 H LYS 49 0.671 8.742 -1.666 353 HA LYS 49 HA LYS 49 0.359 7.001 0.703 354 1HB LYS 49 2HB LYS 49 -1.337 8.773 0.516 355 2HB LYS 49 1HB LYS 49 -1.750 8.225 -1.104 356 1HG LYS 49 2HG LYS 49 -2.499 6.069 -0.153 357 2HG LYS 49 1HG LYS 49 -2.144 6.683 1.462 358 1HD LYS 49 2HD LYS 49 -4.143 7.871 -0.476 359 2HD LYS 49 1HD LYS 49 -4.536 6.868 0.922 360 1HE LYS 49 2HE LYS 49 -3.547 8.566 2.405 361 2HE LYS 49 1HE LYS 49 -3.171 9.564 1.002 362 1HZ LYS 49 1HZ LYS 49 -5.559 9.673 0.524 363 2HZ LYS 49 2HZ LYS 49 -5.188 10.319 2.045 364 3HZ LYS 49 3HZ LYS 49 -5.884 8.787 1.928 365 H TYR 50 H TYR 50 0.426 4.829 0.321 366 HA TYR 50 HA TYR 50 0.586 4.010 -2.504 367 1HB TYR 50 2HB TYR 50 1.681 2.565 -0.075 368 2HB TYR 50 1HB TYR 50 2.032 2.216 -1.768 369 HD1 TYR 50 HD1 TYR 50 3.324 3.924 -3.118 370 HD2 TYR 50 HD2 TYR 50 2.928 4.198 1.113 371 HE1 TYR 50 HE1 TYR 50 5.225 5.478 -3.043 372 HE2 TYR 50 HE2 TYR 50 4.830 5.755 1.195 373 HH TYR 50 HH TYR 50 6.762 6.385 -0.123 374 H VAL 51 H VAL 51 -1.126 2.975 -3.294 375 HA VAL 51 HA VAL 51 -2.808 1.343 -1.494 376 HB VAL 51 HB VAL 51 -3.434 2.467 -4.237 377 1HG1 VAL 51 1HG1 VAL 51 -4.585 0.344 -3.893 378 2HG1 VAL 51 2HG1 VAL 51 -5.733 1.683 -3.834 379 3HG1 VAL 51 3HG1 VAL 51 -5.203 0.909 -2.340 380 1HG2 VAL 51 1HG2 VAL 51 -5.001 3.929 -3.052 381 2HG2 VAL 51 2HG2 VAL 51 -3.351 4.178 -2.482 382 3HG2 VAL 51 3HG2 VAL 51 -4.487 3.245 -1.510 383 H LEU 52 H LEU 52 -3.055 -0.822 -1.795 384 HA LEU 52 HA LEU 52 -1.303 -2.125 -3.722 385 1HB LEU 52 2HB LEU 52 -1.364 -2.912 -1.403 386 2HB LEU 52 1HB LEU 52 -3.070 -3.278 -1.557 387 HG LEU 52 HG LEU 52 -2.558 -5.016 -3.224 388 1HD1 LEU 52 1HD1 LEU 52 0.327 -4.319 -2.673 389 2HD1 LEU 52 2HD1 LEU 52 -0.540 -4.068 -4.190 390 3HD1 LEU 52 3HD1 LEU 52 -0.235 -5.705 -3.612 391 1HD2 LEU 52 1HD2 LEU 52 -1.483 -6.619 -1.698 392 2HD2 LEU 52 2HD2 LEU 52 -2.713 -5.655 -0.880 393 3HD2 LEU 52 3HD2 LEU 52 -1.003 -5.288 -0.646 394 H LYS 53 H LYS 53 -1.947 -2.798 -5.648 395 HA LYS 53 HA LYS 53 -4.633 -2.642 -6.555 396 1HB LYS 53 2HB LYS 53 -2.266 -2.605 -7.819 397 2HB LYS 53 1HB LYS 53 -2.637 -4.308 -8.037 398 1HG LYS 53 2HG LYS 53 -4.400 -2.016 -8.903 399 2HG LYS 53 1HG LYS 53 -3.314 -2.928 -9.950 400 1HD LYS 53 2HD LYS 53 -4.587 -4.951 -9.595 401 2HD LYS 53 1HD LYS 53 -5.607 -4.141 -8.402 402 1HE LYS 53 2HE LYS 53 -5.426 -3.459 -11.341 403 2HE LYS 53 1HE LYS 53 -6.743 -4.333 -10.559 404 1HZ LYS 53 1HZ LYS 53 -7.108 -2.328 -9.169 405 2HZ LYS 53 2HZ LYS 53 -7.376 -2.065 -10.820 406 3HZ LYS 53 3HZ LYS 53 -5.955 -1.508 -10.101 407 H GLY 54 H GLY 54 -6.228 -4.144 -6.543 408 1HA GLY 54 2HA GLY 54 -7.236 -6.243 -6.426 409 2HA GLY 54 1HA GLY 54 -5.657 -6.972 -6.174 410 H SER 55 H SER 55 -6.220 -4.321 -4.123 411 HA SER 55 HA SER 55 -6.915 -6.132 -1.893 412 1HB SER 55 2HB SER 55 -4.696 -4.989 -1.752 413 2HB SER 55 1HB SER 55 -5.533 -3.438 -1.729 414 HG SER 55 HG SER 55 -5.404 -5.439 0.232 415 H LYS 56 H LYS 56 -7.727 -4.415 0.033 416 HA LYS 56 HA LYS 56 -10.431 -4.066 -0.557 417 1HB LYS 56 2HB LYS 56 -9.611 -4.343 1.722 418 2HB LYS 56 1HB LYS 56 -8.784 -2.793 1.638 419 1HG LYS 56 2HG LYS 56 -10.944 -1.654 1.420 420 2HG LYS 56 1HG LYS 56 -11.771 -3.209 1.518 421 1HD LYS 56 2HD LYS 56 -10.818 -3.541 3.777 422 2HD LYS 56 1HD LYS 56 -10.056 -1.952 3.668 423 1HE LYS 56 2HE LYS 56 -12.100 -1.777 4.941 424 2HE LYS 56 1HE LYS 56 -12.287 -0.927 3.409 425 1HZ LYS 56 1HZ LYS 56 -13.427 -2.949 2.558 426 2HZ LYS 56 2HZ LYS 56 -14.248 -2.187 3.822 427 3HZ LYS 56 3HZ LYS 56 -13.371 -3.598 4.118 428 H ALA 57 H ALA 57 -7.885 -1.577 -0.383 429 HA ALA 57 HA ALA 57 -9.668 0.587 -0.942 430 1HB ALA 57 1HB ALA 57 -7.620 0.897 0.365 431 2HB ALA 57 2HB ALA 57 -7.669 1.969 -1.037 432 3HB ALA 57 3HB ALA 57 -6.656 0.526 -1.068 433 H ASP 58 H ASP 58 -8.203 -1.726 -2.974 434 HA ASP 58 HA ASP 58 -7.814 -0.079 -5.281 435 1HB ASP 58 2HB ASP 58 -6.579 -2.172 -5.038 436 2HB ASP 58 1HB ASP 58 -8.084 -3.087 -5.062 437 H ALA 59 H ALA 59 -9.797 1.059 -5.370 438 HA ALA 59 HA ALA 59 -11.697 -0.225 -7.156 439 1HB ALA 59 1HB ALA 59 -13.675 0.357 -5.842 440 2HB ALA 59 2HB ALA 59 -12.653 0.992 -4.552 441 3HB ALA 59 3HB ALA 59 -12.629 -0.731 -4.929 442 H LEU 60 H LEU 60 -9.692 2.060 -6.977 443 HA LEU 60 HA LEU 60 -11.470 4.229 -7.896 444 1HB LEU 60 2HB LEU 60 -9.746 5.810 -6.872 445 2HB LEU 60 1HB LEU 60 -10.836 4.980 -5.780 446 HG LEU 60 HG LEU 60 -8.986 3.318 -5.324 447 1HD1 LEU 60 1HD1 LEU 60 -6.680 4.025 -5.824 448 2HD1 LEU 60 2HD1 LEU 60 -7.311 5.337 -6.820 449 3HD1 LEU 60 3HD1 LEU 60 -7.604 3.660 -7.281 450 1HD2 LEU 60 1HD2 LEU 60 -7.765 4.821 -3.810 451 2HD2 LEU 60 2HD2 LEU 60 -9.506 5.089 -3.751 452 3HD2 LEU 60 3HD2 LEU 60 -8.471 6.213 -4.632 453 H GLU 61 H GLU 61 -9.577 2.129 -9.198 454 HA GLU 61 HA GLU 61 -7.350 3.409 -10.293 455 1HB GLU 61 2HB GLU 61 -7.363 1.634 -12.006 456 2HB GLU 61 1HB GLU 61 -7.590 0.999 -10.384 457 1HG GLU 61 2HG GLU 61 -9.992 0.773 -10.803 458 2HG GLU 61 1HG GLU 61 -9.769 1.418 -12.429 459 H HIS 62 H HIS 62 -6.997 4.699 -12.031 460 HA HIS 62 HA HIS 62 -9.360 5.932 -13.236 461 1HB HIS 62 2HB HIS 62 -6.446 6.761 -13.358 462 2HB HIS 62 1HB HIS 62 -7.811 7.697 -13.964 463 HD1 HIS 62 HD1 HIS 62 -5.812 7.110 -10.964 464 HD2 HIS 62 HD2 HIS 62 -9.587 8.623 -11.826 465 HE1 HIS 62 HE1 HIS 62 -6.533 8.336 -8.893 466 HE2 HIS 62 HE2 HIS 62 -8.851 9.171 -9.402 467 H HIS 63 H HIS 63 -10.069 5.124 -15.107 468 HA HIS 63 HA HIS 63 -8.303 3.553 -16.792 469 1HB HIS 63 2HB HIS 63 -11.243 4.228 -17.117 470 2HB HIS 63 1HB HIS 63 -10.345 3.088 -18.115 471 HD1 HIS 63 HD1 HIS 63 -10.223 0.730 -17.294 472 HD2 HIS 63 HD2 HIS 63 -11.540 3.350 -14.357 473 HE1 HIS 63 HE1 HIS 63 -10.962 -0.720 -15.382 474 HE2 HIS 63 HE2 HIS 63 -11.894 0.883 -13.684 475 H HIS 64 H HIS 64 -6.910 5.432 -17.301 476 HA HIS 64 HA HIS 64 -6.074 6.957 -18.764 477 1HB HIS 64 2HB HIS 64 -8.585 6.389 -20.360 478 2HB HIS 64 1HB HIS 64 -7.273 7.422 -20.916 479 HD1 HIS 64 HD1 HIS 64 -8.408 4.347 -21.797 480 HD2 HIS 64 HD2 HIS 64 -4.714 5.562 -20.324 481 HE1 HIS 64 HE1 HIS 64 -6.775 2.587 -22.527 482 HE2 HIS 64 HE2 HIS 64 -4.529 3.471 -21.833 483 H HIS 65 H HIS 65 -9.554 7.474 -18.231 484 HA HIS 65 HA HIS 65 -9.797 10.162 -18.646 485 1HB HIS 65 2HB HIS 65 -11.711 8.773 -18.187 486 2HB HIS 65 1HB HIS 65 -11.140 8.437 -16.557 487 HD1 HIS 65 HD1 HIS 65 -11.639 10.169 -14.750 488 HD2 HIS 65 HD2 HIS 65 -12.856 11.356 -18.541 489 HE1 HIS 65 HE1 HIS 65 -13.074 12.187 -14.392 490 HE2 HIS 65 HE2 HIS 65 -13.587 13.021 -16.703 491 H HIS 66 H HIS 66 -8.935 11.926 -17.800 492 HA HIS 66 HA HIS 66 -8.011 11.890 -14.988 493 1HB HIS 66 2HB HIS 66 -6.186 12.122 -16.690 494 2HB HIS 66 1HB HIS 66 -6.938 13.611 -17.247 495 HD1 HIS 66 HD1 HIS 66 -4.828 12.215 -14.516 496 HD2 HIS 66 HD2 HIS 66 -6.631 15.828 -15.506 497 HE1 HIS 66 HE1 HIS 66 -3.798 13.921 -12.996 498 HE2 HIS 66 HE2 HIS 66 -5.035 16.049 -13.482 499 H HIS 67 H HIS 67 -9.237 14.083 -17.541 500 HA HIS 67 HA HIS 67 -10.427 15.821 -15.503 501 1HB HIS 67 2HB HIS 67 -9.222 16.947 -17.288 502 2HB HIS 67 1HB HIS 67 -10.202 16.141 -18.507 503 HD1 HIS 67 HD1 HIS 67 -10.566 18.683 -15.720 504 HD2 HIS 67 HD2 HIS 67 -12.508 17.453 -19.178 505 HE1 HIS 67 HE1 HIS 67 -12.417 20.332 -16.065 506 HE2 HIS 67 HE2 HIS 67 -13.720 19.418 -18.010 Start of MODEL 3 1 1H MET 1 1H MET 1 -4.911 15.180 -17.178 2 2H MET 1 2H MET 1 -5.980 14.566 -18.334 3 3H MET 1 3H MET 1 -5.606 13.655 -16.965 4 HA MET 1 HA MET 1 -7.046 16.238 -16.987 5 1HB MET 1 2HB MET 1 -8.456 14.516 -17.892 6 2HB MET 1 1HB MET 1 -8.013 13.397 -16.610 7 1HG MET 1 2HG MET 1 -10.266 14.362 -16.336 8 2HG MET 1 1HG MET 1 -9.192 14.702 -14.980 9 1HE MET 1 1HE MET 1 -10.636 16.618 -14.020 10 2HE MET 1 2HE MET 1 -11.866 16.332 -15.251 11 3HE MET 1 3HE MET 1 -11.271 17.967 -14.961 12 H THR 2 H THR 2 -6.693 13.357 -14.846 13 HA THR 2 HA THR 2 -6.122 15.218 -12.605 14 HB THR 2 HB THR 2 -7.719 12.676 -12.217 15 HG1 THR 2 HG1 THR 2 -9.441 13.621 -12.991 16 1HG2 THR 2 1HG2 THR 2 -7.532 15.247 -10.629 17 2HG2 THR 2 2HG2 THR 2 -6.774 13.711 -10.211 18 3HG2 THR 2 3HG2 THR 2 -8.532 13.854 -10.212 19 H ILE 3 H ILE 3 -4.570 13.224 -14.417 20 HA ILE 3 HA ILE 3 -2.745 11.884 -14.245 21 HB ILE 3 HB ILE 3 -2.894 12.405 -11.262 22 1HG1 ILE 3 2HG1 ILE 3 -1.252 13.779 -13.414 23 2HG1 ILE 3 1HG1 ILE 3 -2.641 14.477 -12.589 24 1HG2 ILE 3 1HG2 ILE 3 -1.555 10.426 -11.750 25 2HG2 ILE 3 2HG2 ILE 3 -0.519 11.753 -11.228 26 3HG2 ILE 3 3HG2 ILE 3 -0.616 11.332 -12.937 27 1HD1 ILE 3 1HD1 ILE 3 -0.018 13.716 -11.318 28 2HD1 ILE 3 2HD1 ILE 3 -1.408 14.399 -10.474 29 3HD1 ILE 3 3HD1 ILE 3 -0.564 15.348 -11.698 30 H GLN 4 H GLN 4 -5.586 11.185 -12.429 31 HA GLN 4 HA GLN 4 -6.636 9.323 -11.737 32 1HB GLN 4 2HB GLN 4 -4.714 7.903 -13.605 33 2HB GLN 4 1HB GLN 4 -6.152 7.185 -12.887 34 1HG GLN 4 2HG GLN 4 -7.541 8.856 -14.056 35 2HG GLN 4 1HG GLN 4 -6.089 9.510 -14.808 36 1HE2 GLN 4 1HE2 GLN 4 -6.665 6.096 -14.267 37 2HE2 GLN 4 2HE2 GLN 4 -6.820 5.675 -15.933 38 H ALA 5 H ALA 5 -3.962 10.271 -10.581 39 HA ALA 5 HA ALA 5 -3.813 8.242 -8.512 40 1HB ALA 5 1HB ALA 5 -1.383 8.975 -10.154 41 2HB ALA 5 2HB ALA 5 -2.191 7.408 -10.123 42 3HB ALA 5 3HB ALA 5 -1.365 8.002 -8.683 43 HA PRO 6 HA PRO 6 -3.083 12.848 -7.429 44 1HB PRO 6 2HB PRO 6 -5.325 13.234 -5.910 45 2HB PRO 6 1HB PRO 6 -5.262 13.547 -7.648 46 1HG PRO 6 2HG PRO 6 -6.326 11.152 -6.192 47 2HG PRO 6 1HG PRO 6 -7.020 12.022 -7.575 48 1HD PRO 6 2HD PRO 6 -5.669 9.696 -7.869 49 2HD PRO 6 1HD PRO 6 -5.622 10.976 -9.098 50 H GLU 7 H GLU 7 -1.360 12.019 -6.198 51 HA GLU 7 HA GLU 7 -0.182 11.528 -4.318 52 1HB GLU 7 2HB GLU 7 -1.511 13.447 -3.406 53 2HB GLU 7 1HB GLU 7 -2.694 12.298 -2.804 54 1HG GLU 7 2HG GLU 7 -1.132 11.380 -1.260 55 2HG GLU 7 1HG GLU 7 0.203 12.267 -1.994 56 H THR 8 H THR 8 -2.073 9.649 -5.639 57 HA THR 8 HA THR 8 -2.253 7.548 -3.563 58 HB THR 8 HB THR 8 -4.152 7.981 -5.896 59 HG1 THR 8 HG1 THR 8 -4.375 9.442 -4.038 60 1HG2 THR 8 1HG2 THR 8 -4.216 5.933 -3.672 61 2HG2 THR 8 2HG2 THR 8 -3.880 5.606 -5.373 62 3HG2 THR 8 3HG2 THR 8 -5.477 6.171 -4.878 63 H LYS 9 H LYS 9 -0.757 6.015 -4.024 64 HA LYS 9 HA LYS 9 0.148 5.766 -6.810 65 1HB LYS 9 2HB LYS 9 1.577 6.147 -4.444 66 2HB LYS 9 1HB LYS 9 1.824 4.447 -4.810 67 1HG LYS 9 2HG LYS 9 2.366 6.725 -6.719 68 2HG LYS 9 1HG LYS 9 3.581 5.908 -5.736 69 1HD LYS 9 2HD LYS 9 3.114 3.798 -6.883 70 2HD LYS 9 1HD LYS 9 1.860 4.585 -7.844 71 1HE LYS 9 2HE LYS 9 3.476 5.972 -8.943 72 2HE LYS 9 1HE LYS 9 4.757 5.435 -7.856 73 1HZ LYS 9 1HZ LYS 9 4.463 3.182 -8.778 74 2HZ LYS 9 2HZ LYS 9 4.974 4.308 -9.928 75 3HZ LYS 9 3HZ LYS 9 3.363 3.802 -9.903 76 H ILE 10 H ILE 10 -0.577 4.068 -7.894 77 HA ILE 10 HA ILE 10 -1.819 1.843 -6.511 78 HB ILE 10 HB ILE 10 -1.506 2.398 -9.476 79 1HG1 ILE 10 2HG1 ILE 10 -4.026 2.699 -9.322 80 2HG1 ILE 10 1HG1 ILE 10 -3.850 2.665 -7.572 81 1HG2 ILE 10 1HG2 ILE 10 -1.597 0.001 -9.116 82 2HG2 ILE 10 2HG2 ILE 10 -3.113 0.558 -9.823 83 3HG2 ILE 10 3HG2 ILE 10 -3.029 0.179 -8.101 84 1HD1 ILE 10 1HD1 ILE 10 -4.039 4.931 -8.463 85 2HD1 ILE 10 2HD1 ILE 10 -2.568 4.680 -9.401 86 3HD1 ILE 10 3HD1 ILE 10 -2.503 4.666 -7.639 87 H VAL 11 H VAL 11 -0.379 0.467 -5.601 88 HA VAL 11 HA VAL 11 1.951 -0.438 -7.168 89 HB VAL 11 HB VAL 11 2.852 -1.294 -5.038 90 1HG1 VAL 11 1HG1 VAL 11 3.453 0.954 -5.721 91 2HG1 VAL 11 2HG1 VAL 11 3.262 0.900 -3.967 92 3HG1 VAL 11 3HG1 VAL 11 1.996 1.605 -4.972 93 1HG2 VAL 11 1HG2 VAL 11 0.748 -1.789 -3.900 94 2HG2 VAL 11 2HG2 VAL 11 0.381 -0.067 -3.805 95 3HG2 VAL 11 3HG2 VAL 11 1.756 -0.726 -2.918 96 H ASP 12 H ASP 12 2.601 -2.791 -6.734 97 HA ASP 12 HA ASP 12 0.199 -4.433 -7.196 98 1HB ASP 12 2HB ASP 12 1.772 -6.013 -8.337 99 2HB ASP 12 1HB ASP 12 1.664 -4.425 -9.091 100 H LYS 13 H LYS 13 2.829 -4.059 -4.978 101 HA LYS 13 HA LYS 13 1.969 -6.516 -3.587 102 1HB LYS 13 2HB LYS 13 4.818 -5.575 -3.960 103 2HB LYS 13 1HB LYS 13 4.338 -6.857 -2.854 104 1HG LYS 13 2HG LYS 13 3.488 -8.169 -4.734 105 2HG LYS 13 1HG LYS 13 3.956 -6.881 -5.845 106 1HD LYS 13 2HD LYS 13 6.311 -7.172 -5.138 107 2HD LYS 13 1HD LYS 13 5.810 -8.516 -4.107 108 1HE LYS 13 2HE LYS 13 4.999 -9.725 -6.077 109 2HE LYS 13 1HE LYS 13 5.489 -8.380 -7.108 110 1HZ LYS 13 1HZ LYS 13 7.271 -10.111 -5.489 111 2HZ LYS 13 2HZ LYS 13 7.787 -8.748 -6.343 112 3HZ LYS 13 3HZ LYS 13 7.150 -10.076 -7.175 113 H SER 14 H SER 14 2.659 -6.557 -1.262 114 HA SER 14 HA SER 14 1.664 -4.131 -0.052 115 1HB SER 14 2HB SER 14 2.521 -6.695 1.316 116 2HB SER 14 1HB SER 14 1.517 -5.416 2.001 117 HG SER 14 HG SER 14 -0.087 -6.545 1.228 118 H ARG 15 H ARG 15 4.759 -5.868 -0.033 119 HA ARG 15 HA ARG 15 5.905 -4.000 1.887 120 1HB ARG 15 2HB ARG 15 6.470 -6.438 1.922 121 2HB ARG 15 1HB ARG 15 7.253 -6.245 0.360 122 1HG ARG 15 2HG ARG 15 8.904 -6.257 2.123 123 2HG ARG 15 1HG ARG 15 8.847 -4.664 1.370 124 1HD ARG 15 2HD ARG 15 7.570 -3.779 3.206 125 2HD ARG 15 1HD ARG 15 7.393 -5.383 3.916 126 HE ARG 15 HE ARG 15 10.054 -5.086 3.888 127 1HH1 ARG 15 1HH1 ARG 15 7.573 -2.929 4.903 128 2HH1 ARG 15 2HH1 ARG 15 8.533 -2.250 6.174 129 1HH2 ARG 15 1HH2 ARG 15 11.270 -4.214 5.528 130 2HH2 ARG 15 2HH2 ARG 15 10.590 -2.974 6.528 131 H VAL 16 H VAL 16 6.412 -2.015 1.117 132 HA VAL 16 HA VAL 16 7.728 -1.817 -1.527 133 HB VAL 16 HB VAL 16 5.525 0.012 -0.533 134 1HG1 VAL 16 1HG1 VAL 16 5.678 1.081 -2.735 135 2HG1 VAL 16 2HG1 VAL 16 7.037 0.039 -3.152 136 3HG1 VAL 16 3HG1 VAL 16 7.196 1.216 -1.850 137 1HG2 VAL 16 1HG2 VAL 16 4.207 -0.891 -2.408 138 2HG2 VAL 16 2HG2 VAL 16 4.630 -2.138 -1.234 139 3HG2 VAL 16 3HG2 VAL 16 5.506 -2.031 -2.762 140 H ALA 17 H ALA 17 9.487 -0.525 -1.594 141 HA ALA 17 HA ALA 17 10.378 0.965 0.710 142 1HB ALA 17 1HB ALA 17 11.950 -0.147 -0.845 143 2HB ALA 17 2HB ALA 17 12.284 1.576 -0.665 144 3HB ALA 17 3HB ALA 17 11.468 0.981 -2.112 145 H CYS 18 H CYS 18 9.558 2.885 1.238 146 HA CYS 18 HA CYS 18 8.493 4.638 -0.894 147 1HB CYS 18 2HB CYS 18 7.437 4.335 1.929 148 2HB CYS 18 1HB CYS 18 6.755 5.353 0.665 149 HG CYS 18 HG CYS 18 6.856 1.930 0.612 150 H ASP 19 H ASP 19 7.927 6.860 0.626 151 HA ASP 19 HA ASP 19 8.750 8.707 1.624 152 1HB ASP 19 2HB ASP 19 10.444 6.599 2.930 153 2HB ASP 19 1HB ASP 19 10.697 8.300 3.290 154 H GLY 20 H GLY 20 10.376 7.209 -0.776 155 1HA GLY 20 2HA GLY 20 11.486 9.453 -1.832 156 2HA GLY 20 1HA GLY 20 12.755 8.849 -0.782 157 H GLY 21 H GLY 21 13.430 9.053 -3.346 158 1HA GLY 21 2HA GLY 21 14.353 6.500 -4.006 159 2HA GLY 21 1HA GLY 21 12.898 6.763 -4.947 160 H GLU 22 H GLU 22 14.737 9.619 -4.359 161 HA GLU 22 HA GLU 22 15.595 9.598 -7.164 162 1HB GLU 22 2HB GLU 22 15.846 12.109 -6.789 163 2HB GLU 22 1HB GLU 22 14.219 11.460 -6.741 164 1HG GLU 22 2HG GLU 22 14.264 12.966 -4.985 165 2HG GLU 22 1HG GLU 22 14.507 11.411 -4.196 166 H GLY 23 H GLY 23 17.558 11.822 -6.662 167 1HA GLY 23 2HA GLY 23 19.912 10.487 -6.826 168 2HA GLY 23 1HA GLY 23 19.792 12.106 -6.173 169 H ALA 24 H ALA 24 18.633 11.731 -3.727 170 HA ALA 24 HA ALA 24 20.617 10.068 -2.304 171 1HB ALA 24 1HB ALA 24 18.952 12.366 -1.270 172 2HB ALA 24 2HB ALA 24 20.644 12.458 -1.761 173 3HB ALA 24 3HB ALA 24 20.183 11.482 -0.364 174 H LEU 25 H LEU 25 17.988 9.263 -3.536 175 HA LEU 25 HA LEU 25 16.220 7.907 -3.162 176 1HB LEU 25 2HB LEU 25 17.768 7.216 -0.661 177 2HB LEU 25 1HB LEU 25 16.393 6.309 -1.265 178 HG LEU 25 HG LEU 25 19.047 6.655 -2.676 179 1HD1 LEU 25 1HD1 LEU 25 19.192 5.162 -0.752 180 2HD1 LEU 25 2HD1 LEU 25 19.328 4.256 -2.259 181 3HD1 LEU 25 3HD1 LEU 25 17.816 4.234 -1.351 182 1HD2 LEU 25 1HD2 LEU 25 16.619 5.053 -3.491 183 2HD2 LEU 25 2HD2 LEU 25 18.178 5.057 -4.313 184 3HD2 LEU 25 3HD2 LEU 25 17.199 6.525 -4.273 185 H GLY 26 H GLY 26 16.188 10.678 -2.055 186 1HA GLY 26 2HA GLY 26 14.746 12.019 -0.864 187 2HA GLY 26 1HA GLY 26 13.693 10.619 -0.717 188 H HIS 27 H HIS 27 13.522 9.629 1.245 189 HA HIS 27 HA HIS 27 15.335 10.477 3.397 190 1HB HIS 27 2HB HIS 27 13.109 8.473 3.769 191 2HB HIS 27 1HB HIS 27 13.776 9.613 4.933 192 HD1 HIS 27 HD1 HIS 27 13.267 11.757 2.265 193 HD2 HIS 27 HD2 HIS 27 10.634 9.744 4.749 194 HE1 HIS 27 HE1 HIS 27 11.049 12.851 1.903 195 HE2 HIS 27 HE2 HIS 27 9.442 11.435 3.201 196 HA PRO 28 HA PRO 28 18.634 7.764 2.967 197 1HB PRO 28 2HB PRO 28 17.478 6.312 5.332 198 2HB PRO 28 1HB PRO 28 19.169 6.680 4.968 199 1HG PRO 28 2HG PRO 28 17.606 8.241 6.592 200 2HG PRO 28 1HG PRO 28 18.985 8.858 5.669 201 1HD PRO 28 2HD PRO 28 16.195 9.502 5.330 202 2HD PRO 28 1HD PRO 28 17.577 10.116 4.399 203 H ARG 29 H ARG 29 15.980 5.616 4.061 204 HA ARG 29 HA ARG 29 15.204 4.603 1.669 205 1HB ARG 29 2HB ARG 29 17.601 3.717 1.557 206 2HB ARG 29 1HB ARG 29 17.135 2.601 2.834 207 1HG ARG 29 2HG ARG 29 16.952 1.572 0.625 208 2HG ARG 29 1HG ARG 29 15.388 1.664 1.420 209 1HD ARG 29 2HD ARG 29 14.729 3.520 0.068 210 2HD ARG 29 1HD ARG 29 16.357 3.704 -0.580 211 HE ARG 29 HE ARG 29 15.618 1.181 -1.306 212 1HH1 ARG 29 1HH1 ARG 29 14.225 4.303 -1.776 213 2HH1 ARG 29 2HH1 ARG 29 13.503 3.865 -3.282 214 1HH2 ARG 29 1HH2 ARG 29 14.714 0.662 -3.249 215 2HH2 ARG 29 2HH2 ARG 29 13.804 1.848 -4.122 216 H VAL 30 H VAL 30 13.315 4.634 2.716 217 HA VAL 30 HA VAL 30 12.958 3.037 5.153 218 HB VAL 30 HB VAL 30 11.070 5.100 3.989 219 1HG1 VAL 30 1HG1 VAL 30 9.979 3.501 5.478 220 2HG1 VAL 30 2HG1 VAL 30 10.069 5.092 6.233 221 3HG1 VAL 30 3HG1 VAL 30 11.184 3.819 6.726 222 1HG2 VAL 30 1HG2 VAL 30 13.196 6.153 4.569 223 2HG2 VAL 30 2HG2 VAL 30 13.141 5.421 6.173 224 3HG2 VAL 30 3HG2 VAL 30 11.939 6.629 5.713 225 H TRP 31 H TRP 31 11.870 1.171 5.120 226 HA TRP 31 HA TRP 31 10.304 0.481 2.719 227 1HB TRP 31 2HB TRP 31 11.767 -1.222 4.738 228 2HB TRP 31 1HB TRP 31 10.590 -1.904 3.622 229 HD1 TRP 31 HD1 TRP 31 13.999 -0.060 3.545 230 HE1 TRP 31 HE1 TRP 31 15.209 -0.711 1.363 231 HE3 TRP 31 HE3 TRP 31 10.296 -2.817 1.366 232 HZ2 TRP 31 HZ2 TRP 31 14.657 -2.202 -0.970 233 HZ3 TRP 31 HZ3 TRP 31 10.711 -3.820 -0.841 234 HH2 TRP 31 HH2 TRP 31 12.846 -3.519 -1.986 235 H LEU 32 H LEU 32 8.175 0.636 2.920 236 HA LEU 32 HA LEU 32 6.929 0.434 5.570 237 1HB LEU 32 2HB LEU 32 6.001 1.604 2.950 238 2HB LEU 32 1HB LEU 32 4.877 1.291 4.259 239 HG LEU 32 HG LEU 32 6.168 2.818 5.715 240 1HD1 LEU 32 1HD1 LEU 32 8.358 2.601 4.691 241 2HD1 LEU 32 2HD1 LEU 32 7.855 4.290 4.752 242 3HD1 LEU 32 3HD1 LEU 32 7.771 3.401 3.231 243 1HD2 LEU 32 1HD2 LEU 32 5.485 4.909 4.602 244 2HD2 LEU 32 2HD2 LEU 32 4.238 3.668 4.512 245 3HD2 LEU 32 3HD2 LEU 32 5.237 4.015 3.101 246 H GLN 33 H GLN 33 4.624 -0.501 5.497 247 HA GLN 33 HA GLN 33 4.459 -2.901 3.802 248 1HB GLN 33 2HB GLN 33 5.470 -3.611 5.923 249 2HB GLN 33 1HB GLN 33 4.161 -2.851 6.821 250 1HG GLN 33 2HG GLN 33 3.775 -5.204 6.775 251 2HG GLN 33 1HG GLN 33 2.572 -4.429 5.746 252 1HE2 GLN 33 1HE2 GLN 33 2.200 -6.313 4.577 253 2HE2 GLN 33 2HE2 GLN 33 3.353 -6.963 3.467 254 H ILE 34 H ILE 34 2.567 -2.747 2.757 255 HA ILE 34 HA ILE 34 0.380 -1.156 3.617 256 HB ILE 34 HB ILE 34 0.458 -3.354 1.545 257 1HG1 ILE 34 2HG1 ILE 34 0.658 -0.344 1.247 258 2HG1 ILE 34 1HG1 ILE 34 1.989 -1.478 1.057 259 1HG2 ILE 34 1HG2 ILE 34 -1.831 -2.971 2.268 260 2HG2 ILE 34 2HG2 ILE 34 -1.598 -2.328 0.643 261 3HG2 ILE 34 3HG2 ILE 34 -1.640 -1.234 2.025 262 1HD1 ILE 34 1HD1 ILE 34 -0.463 -1.307 -0.678 263 2HD1 ILE 34 2HD1 ILE 34 0.843 -2.476 -0.864 264 3HD1 ILE 34 3HD1 ILE 34 1.160 -0.757 -1.093 265 HA PRO 35 HA PRO 35 -1.395 -4.268 6.382 266 1HB PRO 35 2HB PRO 35 -3.371 -2.719 7.379 267 2HB PRO 35 1HB PRO 35 -1.687 -2.530 7.882 268 1HG PRO 35 2HG PRO 35 -3.267 -0.925 5.908 269 2HG PRO 35 1HG PRO 35 -2.139 -0.362 7.150 270 1HD PRO 35 2HD PRO 35 -1.479 -0.626 4.505 271 2HD PRO 35 1HD PRO 35 -0.297 -0.762 5.820 272 H GLU 36 H GLU 36 -2.428 -5.829 5.293 273 HA GLU 36 HA GLU 36 -4.099 -5.538 3.098 274 1HB GLU 36 2HB GLU 36 -2.916 -7.602 3.737 275 2HB GLU 36 1HB GLU 36 -4.020 -7.816 5.084 276 1HG GLU 36 2HG GLU 36 -5.870 -8.162 3.581 277 2HG GLU 36 1HG GLU 36 -4.853 -7.787 2.191 278 H ASP 37 H ASP 37 -4.915 -5.271 6.471 279 HA ASP 37 HA ASP 37 -7.697 -5.579 6.345 280 1HB ASP 37 2HB ASP 37 -6.540 -5.407 8.477 281 2HB ASP 37 1HB ASP 37 -6.027 -3.762 8.105 282 H THR 38 H THR 38 -5.695 -2.676 5.797 283 HA THR 38 HA THR 38 -8.048 -1.081 5.127 284 HB THR 38 HB THR 38 -6.584 0.830 5.019 285 HG1 THR 38 HG1 THR 38 -4.342 0.625 5.023 286 1HG2 THR 38 1HG2 THR 38 -7.140 0.039 7.288 287 2HG2 THR 38 2HG2 THR 38 -5.557 0.814 7.236 288 3HG2 THR 38 3HG2 THR 38 -5.673 -0.945 7.296 289 H GLY 39 H GLY 39 -5.030 -2.123 3.531 290 1HA GLY 39 2HA GLY 39 -4.968 -2.815 1.225 291 2HA GLY 39 1HA GLY 39 -6.363 -1.794 0.915 292 H TRP 40 H TRP 40 -4.300 -0.078 2.873 293 HA TRP 40 HA TRP 40 -2.575 0.965 0.773 294 1HB TRP 40 2HB TRP 40 -3.423 3.310 1.083 295 2HB TRP 40 1HB TRP 40 -4.569 2.232 0.295 296 HD1 TRP 40 HD1 TRP 40 -6.865 1.795 1.499 297 HE1 TRP 40 HE1 TRP 40 -8.003 2.815 3.568 298 HE3 TRP 40 HE3 TRP 40 -2.862 4.289 3.499 299 HZ2 TRP 40 HZ2 TRP 40 -7.312 4.447 5.754 300 HZ3 TRP 40 HZ3 TRP 40 -3.193 5.558 5.585 301 HH2 TRP 40 HH2 TRP 40 -5.372 5.636 6.687 302 H VAL 41 H VAL 41 -0.985 2.501 1.543 303 HA VAL 41 HA VAL 41 -0.895 3.026 4.422 304 HB VAL 41 HB VAL 41 0.424 0.949 4.114 305 1HG1 VAL 41 1HG1 VAL 41 2.532 0.961 2.895 306 2HG1 VAL 41 2HG1 VAL 41 2.247 2.625 2.384 307 3HG1 VAL 41 3HG1 VAL 41 1.188 1.335 1.814 308 1HG2 VAL 41 1HG2 VAL 41 2.070 3.376 4.855 309 2HG2 VAL 41 2HG2 VAL 41 2.454 1.708 5.284 310 3HG2 VAL 41 3HG2 VAL 41 1.000 2.468 5.925 311 H GLU 42 H GLU 42 -0.320 5.114 4.789 312 HA GLU 42 HA GLU 42 0.737 6.618 2.495 313 1HB GLU 42 2HB GLU 42 -0.177 8.636 3.642 314 2HB GLU 42 1HB GLU 42 -1.388 7.457 3.173 315 1HG GLU 42 2HG GLU 42 -1.492 6.641 5.482 316 2HG GLU 42 1HG GLU 42 -0.283 7.835 5.950 317 H CYS 43 H CYS 43 2.284 8.273 2.782 318 HA CYS 43 HA CYS 43 4.499 7.445 4.356 319 1HB CYS 43 2HB CYS 43 5.005 8.451 2.285 320 2HB CYS 43 1HB CYS 43 3.961 9.833 2.599 321 HG CYS 43 HG CYS 43 7.121 9.247 3.672 322 HA PRO 44 HA PRO 44 3.631 9.845 8.038 323 1HB PRO 44 2HB PRO 44 5.887 9.294 9.398 324 2HB PRO 44 1HB PRO 44 4.659 8.055 9.107 325 1HG PRO 44 2HG PRO 44 7.239 8.537 7.649 326 2HG PRO 44 1HG PRO 44 6.538 7.004 8.199 327 1HD PRO 44 2HD PRO 44 6.341 7.925 5.627 328 2HD PRO 44 1HD PRO 44 5.147 6.846 6.376 329 H TYR 45 H TYR 45 5.980 10.562 5.703 330 HA TYR 45 HA TYR 45 6.804 13.010 7.116 331 1HB TYR 45 2HB TYR 45 8.182 11.376 5.001 332 2HB TYR 45 1HB TYR 45 8.629 13.058 5.281 333 HD1 TYR 45 HD1 TYR 45 8.447 9.708 6.885 334 HD2 TYR 45 HD2 TYR 45 9.968 13.680 7.142 335 HE1 TYR 45 HE1 TYR 45 9.903 9.030 8.748 336 HE2 TYR 45 HE2 TYR 45 11.428 13.009 9.001 337 HH TYR 45 HH TYR 45 11.606 11.316 10.685 338 H CYS 46 H CYS 46 6.979 12.572 3.584 339 HA CYS 46 HA CYS 46 5.094 14.804 3.259 340 1HB CYS 46 2HB CYS 46 7.329 15.796 3.730 341 2HB CYS 46 1HB CYS 46 7.974 14.949 2.335 342 HG CYS 46 HG CYS 46 5.701 16.391 0.857 343 H ASP 47 H ASP 47 5.727 11.861 2.212 344 HA ASP 47 HA ASP 47 6.018 12.425 -0.627 345 1HB ASP 47 2HB ASP 47 5.998 9.793 0.857 346 2HB ASP 47 1HB ASP 47 6.363 9.998 -0.858 347 H CYS 48 H CYS 48 4.203 9.543 0.053 348 HA CYS 48 HA CYS 48 1.662 10.774 -0.654 349 1HB CYS 48 2HB CYS 48 3.062 8.888 -2.564 350 2HB CYS 48 1HB CYS 48 1.385 9.408 -2.714 351 HG CYS 48 HG CYS 48 2.699 12.211 -2.559 352 H LYS 49 H LYS 49 0.025 8.887 -1.249 353 HA LYS 49 HA LYS 49 0.318 6.793 0.803 354 1HB LYS 49 2HB LYS 49 -1.604 8.242 1.134 355 2HB LYS 49 1HB LYS 49 -2.150 7.948 -0.512 356 1HG LYS 49 2HG LYS 49 -2.713 5.690 -0.015 357 2HG LYS 49 1HG LYS 49 -1.896 5.762 1.545 358 1HD LYS 49 2HD LYS 49 -4.326 5.886 1.814 359 2HD LYS 49 1HD LYS 49 -3.550 7.376 2.349 360 1HE LYS 49 2HE LYS 49 -4.109 8.395 0.149 361 2HE LYS 49 1HE LYS 49 -4.988 6.922 -0.266 362 1HZ LYS 49 1HZ LYS 49 -6.473 7.312 1.576 363 2HZ LYS 49 2HZ LYS 49 -6.437 8.682 0.590 364 3HZ LYS 49 3HZ LYS 49 -5.594 8.673 2.056 365 H TYR 50 H TYR 50 0.506 4.714 0.211 366 HA TYR 50 HA TYR 50 0.392 4.096 -2.661 367 1HB TYR 50 2HB TYR 50 1.749 2.612 -0.389 368 2HB TYR 50 1HB TYR 50 1.840 2.177 -2.093 369 HD1 TYR 50 HD1 TYR 50 2.646 4.934 0.287 370 HD2 TYR 50 HD2 TYR 50 3.519 3.100 -3.457 371 HE1 TYR 50 HE1 TYR 50 4.586 6.416 0.020 372 HE2 TYR 50 HE2 TYR 50 5.463 4.579 -3.730 373 HH TYR 50 HH TYR 50 6.259 6.760 -2.912 374 H VAL 51 H VAL 51 -1.435 3.175 -3.325 375 HA VAL 51 HA VAL 51 -2.966 1.452 -1.494 376 HB VAL 51 HB VAL 51 -3.771 2.629 -4.172 377 1HG1 VAL 51 1HG1 VAL 51 -4.913 0.498 -3.743 378 2HG1 VAL 51 2HG1 VAL 51 -6.034 1.855 -3.636 379 3HG1 VAL 51 3HG1 VAL 51 -5.433 1.091 -2.163 380 1HG2 VAL 51 1HG2 VAL 51 -5.222 4.093 -2.847 381 2HG2 VAL 51 2HG2 VAL 51 -3.528 4.311 -2.405 382 3HG2 VAL 51 3HG2 VAL 51 -4.600 3.376 -1.360 383 H LEU 52 H LEU 52 -3.142 -0.693 -1.752 384 HA LEU 52 HA LEU 52 -1.555 -2.050 -3.732 385 1HB LEU 52 2HB LEU 52 -1.717 -2.881 -1.437 386 2HB LEU 52 1HB LEU 52 -3.449 -3.094 -1.616 387 HG LEU 52 HG LEU 52 -3.045 -4.843 -3.323 388 1HD1 LEU 52 1HD1 LEU 52 -0.922 -4.082 -4.195 389 2HD1 LEU 52 2HD1 LEU 52 -0.781 -5.744 -3.622 390 3HD1 LEU 52 3HD1 LEU 52 -0.134 -4.418 -2.653 391 1HD2 LEU 52 1HD2 LEU 52 -3.363 -5.502 -1.003 392 2HD2 LEU 52 2HD2 LEU 52 -1.638 -5.307 -0.685 393 3HD2 LEU 52 3HD2 LEU 52 -2.195 -6.566 -1.788 394 H LYS 53 H LYS 53 -2.236 -2.495 -5.755 395 HA LYS 53 HA LYS 53 -5.008 -2.340 -6.479 396 1HB LYS 53 2HB LYS 53 -3.260 -1.659 -8.059 397 2HB LYS 53 1HB LYS 53 -2.653 -3.310 -8.122 398 1HG LYS 53 2HG LYS 53 -4.564 -4.090 -9.240 399 2HG LYS 53 1HG LYS 53 -5.488 -2.642 -8.847 400 1HD LYS 53 2HD LYS 53 -3.904 -1.346 -10.304 401 2HD LYS 53 1HD LYS 53 -3.208 -2.891 -10.807 402 1HE LYS 53 2HE LYS 53 -4.911 -2.049 -12.393 403 2HE LYS 53 1HE LYS 53 -5.339 -3.612 -11.697 404 1HZ LYS 53 1HZ LYS 53 -6.808 -2.466 -10.139 405 2HZ LYS 53 2HZ LYS 53 -7.236 -2.121 -11.738 406 3HZ LYS 53 3HZ LYS 53 -6.403 -0.975 -10.825 407 H GLY 54 H GLY 54 -6.303 -4.042 -7.414 408 1HA GLY 54 2HA GLY 54 -7.148 -6.199 -7.475 409 2HA GLY 54 1HA GLY 54 -5.579 -6.798 -6.953 410 H SER 55 H SER 55 -6.830 -4.302 -5.022 411 HA SER 55 HA SER 55 -7.724 -6.233 -2.970 412 1HB SER 55 2HB SER 55 -5.631 -5.126 -2.336 413 2HB SER 55 1HB SER 55 -6.366 -3.545 -2.591 414 HG SER 55 HG SER 55 -6.472 -5.157 -0.420 415 H LYS 56 H LYS 56 -8.941 -4.789 -1.165 416 HA LYS 56 HA LYS 56 -11.487 -4.236 -2.214 417 1HB LYS 56 2HB LYS 56 -10.312 -3.336 0.430 418 2HB LYS 56 1HB LYS 56 -12.027 -3.455 0.042 419 1HG LYS 56 2HG LYS 56 -11.895 -5.842 -0.117 420 2HG LYS 56 1HG LYS 56 -10.137 -5.806 0.027 421 1HD LYS 56 2HD LYS 56 -11.153 -6.469 2.138 422 2HD LYS 56 1HD LYS 56 -10.344 -4.910 2.306 423 1HE LYS 56 2HE LYS 56 -12.559 -3.802 1.997 424 2HE LYS 56 1HE LYS 56 -13.308 -5.400 1.994 425 1HZ LYS 56 1HZ LYS 56 -12.413 -5.760 4.221 426 2HZ LYS 56 2HZ LYS 56 -13.427 -4.406 4.174 427 3HZ LYS 56 3HZ LYS 56 -11.751 -4.204 4.217 428 H ALA 57 H ALA 57 -8.772 -2.120 -1.484 429 HA ALA 57 HA ALA 57 -10.304 0.314 -1.904 430 1HB ALA 57 1HB ALA 57 -8.555 0.203 -0.178 431 2HB ALA 57 2HB ALA 57 -8.246 1.478 -1.357 432 3HB ALA 57 3HB ALA 57 -7.343 -0.035 -1.435 433 H ASP 58 H ASP 58 -9.344 -1.818 -4.106 434 HA ASP 58 HA ASP 58 -8.017 -0.005 -5.965 435 1HB ASP 58 2HB ASP 58 -7.292 -2.363 -5.750 436 2HB ASP 58 1HB ASP 58 -8.869 -2.888 -6.329 437 H ALA 59 H ALA 59 -11.129 -0.317 -5.080 438 HA ALA 59 HA ALA 59 -12.077 0.689 -7.654 439 1HB ALA 59 1HB ALA 59 -14.082 -0.715 -7.621 440 2HB ALA 59 2HB ALA 59 -13.486 -1.543 -6.183 441 3HB ALA 59 3HB ALA 59 -12.617 -1.691 -7.711 442 H LEU 60 H LEU 60 -12.146 2.709 -6.664 443 HA LEU 60 HA LEU 60 -13.744 3.144 -4.277 444 1HB LEU 60 2HB LEU 60 -12.287 5.088 -6.078 445 2HB LEU 60 1HB LEU 60 -13.115 5.535 -4.601 446 HG LEU 60 HG LEU 60 -11.519 3.967 -3.378 447 1HD1 LEU 60 1HD1 LEU 60 -9.398 3.460 -4.484 448 2HD1 LEU 60 2HD1 LEU 60 -10.024 4.115 -5.999 449 3HD1 LEU 60 3HD1 LEU 60 -10.752 2.673 -5.294 450 1HD2 LEU 60 1HD2 LEU 60 -11.305 6.394 -3.283 451 2HD2 LEU 60 2HD2 LEU 60 -10.377 6.389 -4.783 452 3HD2 LEU 60 3HD2 LEU 60 -9.715 5.633 -3.332 453 H GLU 61 H GLU 61 -14.919 2.329 -7.017 454 HA GLU 61 HA GLU 61 -16.644 4.601 -7.632 455 1HB GLU 61 2HB GLU 61 -16.579 1.841 -8.871 456 2HB GLU 61 1HB GLU 61 -17.515 3.211 -9.457 457 1HG GLU 61 2HG GLU 61 -15.350 4.421 -9.819 458 2HG GLU 61 1HG GLU 61 -14.517 2.912 -9.439 459 H HIS 62 H HIS 62 -18.876 4.626 -7.401 460 HA HIS 62 HA HIS 62 -20.064 2.655 -5.601 461 1HB HIS 62 2HB HIS 62 -20.570 5.033 -5.231 462 2HB HIS 62 1HB HIS 62 -21.240 5.156 -6.853 463 HD1 HIS 62 HD1 HIS 62 -21.960 3.639 -3.478 464 HD2 HIS 62 HD2 HIS 62 -23.873 4.310 -7.106 465 HE1 HIS 62 HE1 HIS 62 -24.368 3.058 -3.089 466 HE2 HIS 62 HE2 HIS 62 -25.466 3.315 -5.331 467 H HIS 63 H HIS 63 -20.314 3.779 -8.928 468 HA HIS 63 HA HIS 63 -21.118 1.252 -9.920 469 1HB HIS 63 2HB HIS 63 -23.309 1.758 -9.024 470 2HB HIS 63 1HB HIS 63 -23.288 3.359 -9.759 471 HD1 HIS 63 HD1 HIS 63 -23.548 3.449 -12.390 472 HD2 HIS 63 HD2 HIS 63 -24.178 -0.291 -10.691 473 HE1 HIS 63 HE1 HIS 63 -24.651 2.076 -14.171 474 HE2 HIS 63 HE2 HIS 63 -24.929 -0.202 -13.161 475 H HIS 64 H HIS 64 -19.582 1.487 -11.509 476 HA HIS 64 HA HIS 64 -20.377 3.090 -13.777 477 1HB HIS 64 2HB HIS 64 -19.005 4.681 -12.452 478 2HB HIS 64 1HB HIS 64 -17.650 3.563 -12.547 479 HD1 HIS 64 HD1 HIS 64 -19.860 5.604 -14.856 480 HD2 HIS 64 HD2 HIS 64 -16.066 3.907 -14.766 481 HE1 HIS 64 HE1 HIS 64 -18.726 6.387 -16.948 482 HE2 HIS 64 HE2 HIS 64 -16.407 5.431 -16.832 483 H HIS 65 H HIS 65 -17.132 1.775 -13.011 484 HA HIS 65 HA HIS 65 -17.622 -0.303 -15.052 485 1HB HIS 65 2HB HIS 65 -16.189 1.430 -16.012 486 2HB HIS 65 1HB HIS 65 -15.073 1.284 -14.656 487 HD1 HIS 65 HD1 HIS 65 -13.444 -0.688 -14.668 488 HD2 HIS 65 HD2 HIS 65 -16.065 -0.691 -17.891 489 HE1 HIS 65 HE1 HIS 65 -12.558 -2.422 -16.249 490 HE2 HIS 65 HE2 HIS 65 -14.329 -2.605 -18.025 491 H HIS 66 H HIS 66 -18.196 -1.543 -13.037 492 HA HIS 66 HA HIS 66 -15.895 -2.539 -11.546 493 1HB HIS 66 2HB HIS 66 -18.840 -3.220 -11.444 494 2HB HIS 66 1HB HIS 66 -17.628 -4.075 -10.499 495 HD1 HIS 66 HD1 HIS 66 -20.054 -2.126 -9.514 496 HD2 HIS 66 HD2 HIS 66 -15.976 -1.329 -9.506 497 HE1 HIS 66 HE1 HIS 66 -19.710 -0.407 -7.723 498 HE2 HIS 66 HE2 HIS 66 -17.213 -0.159 -7.557 499 H HIS 67 H HIS 67 -17.527 -3.272 -14.438 500 HA HIS 67 HA HIS 67 -16.353 -5.973 -14.545 501 1HB HIS 67 2HB HIS 67 -18.766 -5.902 -14.989 502 2HB HIS 67 1HB HIS 67 -18.510 -4.738 -16.285 503 HD1 HIS 67 HD1 HIS 67 -18.762 -5.867 -18.477 504 HD2 HIS 67 HD2 HIS 67 -16.953 -8.344 -15.675 505 HE1 HIS 67 HE1 HIS 67 -18.256 -7.999 -19.692 506 HE2 HIS 67 HE2 HIS 67 -17.319 -9.538 -17.937 Start of MODEL 4 1 1H MET 1 1H MET 1 -1.327 26.362 0.651 2 2H MET 1 2H MET 1 -0.479 25.704 1.952 3 3H MET 1 3H MET 1 -1.784 26.741 2.236 4 HA MET 1 HA MET 1 -2.432 24.483 2.655 5 1HB MET 1 2HB MET 1 -4.398 24.381 1.168 6 2HB MET 1 1HB MET 1 -4.133 25.999 1.799 7 1HG MET 1 2HG MET 1 -3.129 26.673 -0.321 8 2HG MET 1 1HG MET 1 -3.369 25.045 -0.957 9 1HE MET 1 1HE MET 1 -4.653 25.998 -3.070 10 2HE MET 1 2HE MET 1 -4.403 27.641 -2.479 11 3HE MET 1 3HE MET 1 -6.013 27.114 -2.968 12 H THR 2 H THR 2 -0.708 24.879 -0.348 13 HA THR 2 HA THR 2 0.250 23.412 -1.807 14 HB THR 2 HB THR 2 -0.082 21.262 0.301 15 HG1 THR 2 HG1 THR 2 1.234 22.337 1.547 16 1HG2 THR 2 1HG2 THR 2 2.085 21.786 -1.749 17 2HG2 THR 2 2HG2 THR 2 0.854 20.527 -1.848 18 3HG2 THR 2 3HG2 THR 2 2.075 20.468 -0.579 19 H ILE 3 H ILE 3 -2.841 23.413 -1.334 20 HA ILE 3 HA ILE 3 -4.710 22.457 -2.171 21 HB ILE 3 HB ILE 3 -2.877 21.013 -4.103 22 1HG1 ILE 3 2HG1 ILE 3 -4.131 23.762 -4.352 23 2HG1 ILE 3 1HG1 ILE 3 -2.422 23.444 -4.082 24 1HG2 ILE 3 1HG2 ILE 3 -5.786 21.807 -4.347 25 2HG2 ILE 3 2HG2 ILE 3 -5.165 20.169 -4.158 26 3HG2 ILE 3 3HG2 ILE 3 -4.814 21.077 -5.626 27 1HD1 ILE 3 1HD1 ILE 3 -2.306 22.319 -6.260 28 2HD1 ILE 3 2HD1 ILE 3 -2.826 23.999 -6.389 29 3HD1 ILE 3 3HD1 ILE 3 -4.008 22.699 -6.532 30 H GLN 4 H GLN 4 -2.720 20.888 -0.279 31 HA GLN 4 HA GLN 4 -2.650 18.954 0.894 32 1HB GLN 4 2HB GLN 4 -5.410 18.465 -0.246 33 2HB GLN 4 1HB GLN 4 -4.702 17.623 1.126 34 1HG GLN 4 2HG GLN 4 -4.642 19.713 2.387 35 2HG GLN 4 1HG GLN 4 -5.326 20.569 1.006 36 1HE2 GLN 4 1HE2 GLN 4 -6.400 20.344 3.681 37 2HE2 GLN 4 2HE2 GLN 4 -7.949 19.596 3.526 38 H ALA 5 H ALA 5 -4.534 17.864 -1.903 39 HA ALA 5 HA ALA 5 -4.197 16.342 -3.532 40 1HB ALA 5 1HB ALA 5 -1.949 15.909 -4.353 41 2HB ALA 5 2HB ALA 5 -1.261 16.635 -2.901 42 3HB ALA 5 3HB ALA 5 -2.175 17.629 -4.034 43 HA PRO 6 HA PRO 6 -3.907 12.749 -0.626 44 1HB PRO 6 2HB PRO 6 -6.296 11.665 -1.344 45 2HB PRO 6 1HB PRO 6 -6.151 12.903 -0.091 46 1HG PRO 6 2HG PRO 6 -6.958 13.200 -2.963 47 2HG PRO 6 1HG PRO 6 -7.662 13.955 -1.520 48 1HD PRO 6 2HD PRO 6 -5.931 15.251 -3.181 49 2HD PRO 6 1HD PRO 6 -6.046 15.601 -1.444 50 H GLU 7 H GLU 7 -2.178 12.506 -2.378 51 HA GLU 7 HA GLU 7 -2.813 11.380 -4.894 52 1HB GLU 7 2HB GLU 7 -0.758 12.653 -4.492 53 2HB GLU 7 1HB GLU 7 -0.176 11.392 -3.412 54 1HG GLU 7 2HG GLU 7 -0.011 9.827 -5.219 55 2HG GLU 7 1HG GLU 7 -0.799 10.949 -6.327 56 H THR 8 H THR 8 -3.516 9.423 -5.305 57 HA THR 8 HA THR 8 -2.840 7.162 -3.554 58 HB THR 8 HB THR 8 -4.912 7.484 -5.737 59 HG1 THR 8 HG1 THR 8 -5.781 8.255 -3.912 60 1HG2 THR 8 1HG2 THR 8 -4.054 5.214 -5.914 61 2HG2 THR 8 2HG2 THR 8 -5.657 5.188 -5.179 62 3HG2 THR 8 3HG2 THR 8 -4.222 4.988 -4.172 63 H LYS 9 H LYS 9 -1.345 5.695 -4.131 64 HA LYS 9 HA LYS 9 -0.480 5.599 -6.956 65 1HB LYS 9 2HB LYS 9 1.102 6.676 -5.222 66 2HB LYS 9 1HB LYS 9 1.340 5.046 -4.612 67 1HG LYS 9 2HG LYS 9 3.136 5.579 -6.102 68 2HG LYS 9 1HG LYS 9 2.115 4.365 -6.876 69 1HD LYS 9 2HD LYS 9 1.038 6.087 -8.222 70 2HD LYS 9 1HD LYS 9 1.966 7.342 -7.401 71 1HE LYS 9 2HE LYS 9 2.957 6.888 -9.557 72 2HE LYS 9 1HE LYS 9 4.048 6.332 -8.289 73 1HZ LYS 9 1HZ LYS 9 2.208 4.623 -9.879 74 2HZ LYS 9 2HZ LYS 9 3.231 4.077 -8.649 75 3HZ LYS 9 3HZ LYS 9 3.885 4.722 -10.066 76 H ILE 10 H ILE 10 -1.133 3.712 -7.800 77 HA ILE 10 HA ILE 10 -1.743 1.436 -6.143 78 HB ILE 10 HB ILE 10 -1.680 1.598 -9.166 79 1HG1 ILE 10 2HG1 ILE 10 -4.025 1.995 -7.277 80 2HG1 ILE 10 1HG1 ILE 10 -3.193 3.287 -8.136 81 1HG2 ILE 10 1HG2 ILE 10 -1.647 -0.696 -8.324 82 2HG2 ILE 10 2HG2 ILE 10 -3.202 -0.331 -9.071 83 3HG2 ILE 10 3HG2 ILE 10 -3.053 -0.361 -7.314 84 1HD1 ILE 10 1HD1 ILE 10 -5.279 2.680 -9.230 85 2HD1 ILE 10 2HD1 ILE 10 -4.710 1.022 -9.418 86 3HD1 ILE 10 3HD1 ILE 10 -3.896 2.336 -10.266 87 H VAL 11 H VAL 11 -0.041 0.366 -5.291 88 HA VAL 11 HA VAL 11 2.324 -0.178 -6.935 89 HB VAL 11 HB VAL 11 3.375 -0.986 -4.866 90 1HG1 VAL 11 1HG1 VAL 11 3.543 1.380 -5.440 91 2HG1 VAL 11 2HG1 VAL 11 3.476 1.167 -3.691 92 3HG1 VAL 11 3HG1 VAL 11 2.045 1.712 -4.567 93 1HG2 VAL 11 1HG2 VAL 11 0.752 -0.264 -3.547 94 2HG2 VAL 11 2HG2 VAL 11 2.226 -0.749 -2.710 95 3HG2 VAL 11 3HG2 VAL 11 1.391 -1.892 -3.758 96 H ASP 12 H ASP 12 3.239 -2.344 -7.000 97 HA ASP 12 HA ASP 12 1.178 -4.248 -7.672 98 1HB ASP 12 2HB ASP 12 3.073 -3.874 -9.177 99 2HB ASP 12 1HB ASP 12 4.191 -4.399 -7.923 100 H LYS 13 H LYS 13 3.709 -3.945 -5.238 101 HA LYS 13 HA LYS 13 2.766 -6.453 -4.019 102 1HB LYS 13 2HB LYS 13 5.558 -5.322 -4.135 103 2HB LYS 13 1HB LYS 13 5.100 -6.606 -3.023 104 1HG LYS 13 2HG LYS 13 4.862 -6.762 -6.029 105 2HG LYS 13 1HG LYS 13 6.182 -7.441 -5.074 106 1HD LYS 13 2HD LYS 13 4.576 -8.878 -3.882 107 2HD LYS 13 1HD LYS 13 3.262 -8.207 -4.849 108 1HE LYS 13 2HE LYS 13 5.635 -9.681 -5.994 109 2HE LYS 13 1HE LYS 13 4.084 -10.433 -5.629 110 1HZ LYS 13 1HZ LYS 13 4.308 -9.806 -7.975 111 2HZ LYS 13 2HZ LYS 13 4.466 -8.183 -7.532 112 3HZ LYS 13 3HZ LYS 13 3.022 -9.004 -7.227 113 H SER 14 H SER 14 3.299 -6.601 -1.630 114 HA SER 14 HA SER 14 1.815 -4.558 -0.336 115 1HB SER 14 2HB SER 14 3.422 -6.784 0.942 116 2HB SER 14 1HB SER 14 2.113 -5.871 1.691 117 HG SER 14 HG SER 14 0.945 -7.466 0.947 118 H ARG 15 H ARG 15 5.288 -5.217 -0.471 119 HA ARG 15 HA ARG 15 5.770 -3.056 1.456 120 1HB ARG 15 2HB ARG 15 8.098 -3.832 1.515 121 2HB ARG 15 1HB ARG 15 6.969 -5.122 1.902 122 1HG ARG 15 2HG ARG 15 7.222 -6.049 -0.326 123 2HG ARG 15 1HG ARG 15 8.298 -4.725 -0.777 124 1HD ARG 15 2HD ARG 15 9.908 -5.430 0.907 125 2HD ARG 15 1HD ARG 15 8.827 -6.722 1.427 126 HE ARG 15 HE ARG 15 9.116 -7.576 -0.948 127 1HH1 ARG 15 1HH1 ARG 15 11.575 -5.806 0.714 128 2HH1 ARG 15 2HH1 ARG 15 12.856 -6.550 -0.180 129 1HH2 ARG 15 1HH2 ARG 15 10.782 -8.533 -2.059 130 2HH2 ARG 15 2HH2 ARG 15 12.415 -8.062 -1.724 131 H VAL 16 H VAL 16 6.694 -1.172 0.947 132 HA VAL 16 HA VAL 16 7.585 -0.715 -1.836 133 HB VAL 16 HB VAL 16 5.919 1.211 -0.189 134 1HG1 VAL 16 1HG1 VAL 16 5.782 2.510 -2.286 135 2HG1 VAL 16 2HG1 VAL 16 6.907 1.378 -3.040 136 3HG1 VAL 16 3HG1 VAL 16 7.435 2.374 -1.683 137 1HG2 VAL 16 1HG2 VAL 16 4.104 0.759 -1.756 138 2HG2 VAL 16 2HG2 VAL 16 4.595 -0.721 -0.931 139 3HG2 VAL 16 3HG2 VAL 16 5.104 -0.427 -2.593 140 H ALA 17 H ALA 17 9.622 0.036 -1.904 141 HA ALA 17 HA ALA 17 10.983 1.039 0.421 142 1HB ALA 17 1HB ALA 17 12.905 1.318 -1.061 143 2HB ALA 17 2HB ALA 17 11.881 1.023 -2.467 144 3HB ALA 17 3HB ALA 17 12.164 -0.265 -1.297 145 H CYS 18 H CYS 18 10.053 2.933 1.135 146 HA CYS 18 HA CYS 18 9.529 5.084 -0.774 147 1HB CYS 18 2HB CYS 18 8.901 4.889 2.179 148 2HB CYS 18 1HB CYS 18 8.401 6.201 1.117 149 HG CYS 18 HG CYS 18 7.473 2.978 0.487 150 H ASP 19 H ASP 19 12.106 4.946 -0.879 151 HA ASP 19 HA ASP 19 13.691 6.177 1.046 152 1HB ASP 19 2HB ASP 19 13.967 6.377 -1.967 153 2HB ASP 19 1HB ASP 19 15.231 6.743 -0.799 154 H GLY 20 H GLY 20 12.365 7.816 -1.852 155 1HA GLY 20 2HA GLY 20 11.109 9.948 -0.711 156 2HA GLY 20 1HA GLY 20 12.798 10.428 -0.697 157 H GLY 21 H GLY 21 12.137 12.187 -2.100 158 1HA GLY 21 2HA GLY 21 11.223 11.594 -4.782 159 2HA GLY 21 1HA GLY 21 11.699 13.169 -4.161 160 H GLU 22 H GLU 22 13.613 13.982 -4.818 161 HA GLU 22 HA GLU 22 15.305 12.639 -6.641 162 1HB GLU 22 2HB GLU 22 15.986 15.020 -4.897 163 2HB GLU 22 1HB GLU 22 16.808 14.543 -6.373 164 1HG GLU 22 2HG GLU 22 13.925 15.406 -6.230 165 2HG GLU 22 1HG GLU 22 15.268 16.470 -6.642 166 H GLY 23 H GLY 23 17.547 11.975 -6.339 167 1HA GLY 23 2HA GLY 23 18.072 10.109 -4.441 168 2HA GLY 23 1HA GLY 23 19.338 11.040 -5.216 169 H ALA 24 H ALA 24 19.268 13.471 -4.143 170 HA ALA 24 HA ALA 24 20.333 13.139 -1.540 171 1HB ALA 24 1HB ALA 24 19.489 15.685 -2.927 172 2HB ALA 24 2HB ALA 24 21.062 14.902 -3.075 173 3HB ALA 24 3HB ALA 24 20.552 15.569 -1.524 174 H LEU 25 H LEU 25 17.091 13.733 -2.615 175 HA LEU 25 HA LEU 25 16.199 14.805 -0.056 176 1HB LEU 25 2HB LEU 25 14.575 14.021 -2.485 177 2HB LEU 25 1HB LEU 25 13.987 14.917 -1.098 178 HG LEU 25 HG LEU 25 16.011 15.879 -3.130 179 1HD1 LEU 25 1HD1 LEU 25 13.708 15.885 -3.939 180 2HD1 LEU 25 2HD1 LEU 25 14.298 17.528 -3.695 181 3HD1 LEU 25 3HD1 LEU 25 13.201 16.804 -2.520 182 1HD2 LEU 25 1HD2 LEU 25 14.947 17.278 -0.672 183 2HD2 LEU 25 2HD2 LEU 25 15.970 18.004 -1.912 184 3HD2 LEU 25 3HD2 LEU 25 16.598 16.699 -0.908 185 H GLY 26 H GLY 26 16.995 11.797 -1.039 186 1HA GLY 26 2HA GLY 26 14.708 10.319 -0.068 187 2HA GLY 26 1HA GLY 26 16.226 9.646 -0.626 188 H HIS 27 H HIS 27 14.875 8.661 1.572 189 HA HIS 27 HA HIS 27 16.385 9.552 3.933 190 1HB HIS 27 2HB HIS 27 14.051 7.618 3.708 191 2HB HIS 27 1HB HIS 27 14.773 8.188 5.211 192 HD1 HIS 27 HD1 HIS 27 12.285 9.077 2.644 193 HD2 HIS 27 HD2 HIS 27 14.282 10.994 5.741 194 HE1 HIS 27 HE1 HIS 27 11.012 11.197 3.051 195 HE2 HIS 27 HE2 HIS 27 12.287 12.385 4.863 196 HA PRO 28 HA PRO 28 19.351 6.281 4.354 197 1HB PRO 28 2HB PRO 28 17.558 5.026 6.412 198 2HB PRO 28 1HB PRO 28 19.314 5.242 6.440 199 1HG PRO 28 2HG PRO 28 17.717 6.913 7.770 200 2HG PRO 28 1HG PRO 28 19.162 7.506 6.930 201 1HD PRO 28 2HD PRO 28 16.300 7.851 6.228 202 2HD PRO 28 1HD PRO 28 17.697 8.858 5.799 203 H ARG 29 H ARG 29 16.328 4.497 5.039 204 HA ARG 29 HA ARG 29 15.872 3.340 2.600 205 1HB ARG 29 2HB ARG 29 18.145 2.297 2.951 206 2HB ARG 29 1HB ARG 29 17.461 1.416 4.311 207 1HG ARG 29 2HG ARG 29 17.500 0.036 2.324 208 2HG ARG 29 1HG ARG 29 15.843 0.351 2.814 209 1HD ARG 29 2HD ARG 29 15.499 1.872 1.050 210 2HD ARG 29 1HD ARG 29 17.226 2.037 0.741 211 HE ARG 29 HE ARG 29 16.546 -0.619 0.284 212 1HH1 ARG 29 1HH1 ARG 29 15.769 2.468 -1.048 213 2HH1 ARG 29 2HH1 ARG 29 15.577 1.838 -2.647 214 1HH2 ARG 29 1HH2 ARG 29 16.309 -1.400 -1.776 215 2HH2 ARG 29 2HH2 ARG 29 15.909 -0.314 -3.063 216 H VAL 30 H VAL 30 13.849 3.637 3.311 217 HA VAL 30 HA VAL 30 12.886 1.980 5.552 218 HB VAL 30 HB VAL 30 10.990 3.576 5.766 219 1HG1 VAL 30 1HG1 VAL 30 12.950 3.796 7.202 220 2HG1 VAL 30 2HG1 VAL 30 12.285 5.382 6.815 221 3HG1 VAL 30 3HG1 VAL 30 13.740 4.813 5.995 222 1HG2 VAL 30 1HG2 VAL 30 11.112 5.763 4.664 223 2HG2 VAL 30 2HG2 VAL 30 10.979 4.461 3.480 224 3HG2 VAL 30 3HG2 VAL 30 12.537 5.235 3.765 225 H TRP 31 H TRP 31 11.664 0.301 5.058 226 HA TRP 31 HA TRP 31 10.147 0.270 2.526 227 1HB TRP 31 2HB TRP 31 11.115 -1.986 4.300 228 2HB TRP 31 1HB TRP 31 10.049 -2.219 2.920 229 HD1 TRP 31 HD1 TRP 31 13.648 -0.992 3.684 230 HE1 TRP 31 HE1 TRP 31 15.100 -1.462 1.612 231 HE3 TRP 31 HE3 TRP 31 10.011 -2.693 0.510 232 HZ2 TRP 31 HZ2 TRP 31 14.749 -2.416 -1.019 233 HZ3 TRP 31 HZ3 TRP 31 10.654 -3.364 -1.767 234 HH2 TRP 31 HH2 TRP 31 12.977 -3.227 -2.517 235 H LEU 32 H LEU 32 8.065 0.816 2.770 236 HA LEU 32 HA LEU 32 6.691 0.425 5.307 237 1HB LEU 32 2HB LEU 32 5.907 1.761 2.718 238 2HB LEU 32 1HB LEU 32 4.755 1.501 4.016 239 HG LEU 32 HG LEU 32 6.162 2.875 5.524 240 1HD1 LEU 32 1HD1 LEU 32 7.971 4.238 4.597 241 2HD1 LEU 32 2HD1 LEU 32 7.819 3.392 3.056 242 3HD1 LEU 32 3HD1 LEU 32 8.336 2.516 4.497 243 1HD2 LEU 32 1HD2 LEU 32 5.630 5.032 4.506 244 2HD2 LEU 32 2HD2 LEU 32 4.306 3.884 4.302 245 3HD2 LEU 32 3HD2 LEU 32 5.380 4.240 2.949 246 H GLN 33 H GLN 33 4.874 -0.855 5.628 247 HA GLN 33 HA GLN 33 4.486 -3.012 3.634 248 1HB GLN 33 2HB GLN 33 5.625 -3.672 5.776 249 2HB GLN 33 1HB GLN 33 4.166 -3.213 6.642 250 1HG GLN 33 2HG GLN 33 4.176 -5.590 6.364 251 2HG GLN 33 1HG GLN 33 2.912 -4.912 5.339 252 1HE2 GLN 33 1HE2 GLN 33 2.924 -6.747 4.025 253 2HE2 GLN 33 2HE2 GLN 33 4.197 -7.063 2.903 254 H ILE 34 H ILE 34 2.554 -2.921 2.685 255 HA ILE 34 HA ILE 34 0.382 -1.365 3.726 256 HB ILE 34 HB ILE 34 0.495 -3.212 1.332 257 1HG1 ILE 34 2HG1 ILE 34 0.708 -0.194 1.556 258 2HG1 ILE 34 1HG1 ILE 34 2.021 -1.300 1.162 259 1HG2 ILE 34 1HG2 ILE 34 -1.556 -2.065 0.574 260 2HG2 ILE 34 2HG2 ILE 34 -1.629 -1.204 2.111 261 3HG2 ILE 34 3HG2 ILE 34 -1.811 -2.959 2.073 262 1HD1 ILE 34 1HD1 ILE 34 1.202 -0.191 -0.818 263 2HD1 ILE 34 2HD1 ILE 34 -0.430 -0.787 -0.509 264 3HD1 ILE 34 3HD1 ILE 34 0.867 -1.918 -0.901 265 HA PRO 35 HA PRO 35 -1.691 -4.870 5.716 266 1HB PRO 35 2HB PRO 35 -3.471 -3.471 7.117 267 2HB PRO 35 1HB PRO 35 -1.755 -3.399 7.539 268 1HG PRO 35 2HG PRO 35 -3.408 -1.439 5.982 269 2HG PRO 35 1HG PRO 35 -2.213 -1.117 7.247 270 1HD PRO 35 2HD PRO 35 -1.703 -0.967 4.524 271 2HD PRO 35 1HD PRO 35 -0.459 -1.217 5.765 272 H GLU 36 H GLU 36 -3.315 -6.111 4.820 273 HA GLU 36 HA GLU 36 -4.868 -5.155 2.648 274 1HB GLU 36 2HB GLU 36 -5.201 -7.671 4.293 275 2HB GLU 36 1HB GLU 36 -6.065 -7.338 2.799 276 1HG GLU 36 2HG GLU 36 -3.849 -7.186 1.644 277 2HG GLU 36 1HG GLU 36 -3.094 -7.729 3.142 278 H ASP 37 H ASP 37 -5.468 -5.261 6.075 279 HA ASP 37 HA ASP 37 -8.231 -5.089 6.228 280 1HB ASP 37 2HB ASP 37 -6.203 -3.632 7.950 281 2HB ASP 37 1HB ASP 37 -7.883 -3.939 8.380 282 H THR 38 H THR 38 -5.978 -2.311 6.158 283 HA THR 38 HA THR 38 -8.050 -0.426 5.485 284 HB THR 38 HB THR 38 -6.254 1.203 5.222 285 HG1 THR 38 HG1 THR 38 -4.129 0.605 5.098 286 1HG2 THR 38 1HG2 THR 38 -6.896 0.640 7.526 287 2HG2 THR 38 2HG2 THR 38 -5.184 1.057 7.425 288 3HG2 THR 38 3HG2 THR 38 -5.676 -0.633 7.554 289 H GLY 39 H GLY 39 -5.362 -1.966 3.757 290 1HA GLY 39 2HA GLY 39 -5.492 -2.731 1.507 291 2HA GLY 39 1HA GLY 39 -6.786 -1.578 1.211 292 H TRP 40 H TRP 40 -4.443 -0.035 2.953 293 HA TRP 40 HA TRP 40 -2.690 0.747 0.800 294 1HB TRP 40 2HB TRP 40 -3.423 3.156 0.865 295 2HB TRP 40 1HB TRP 40 -4.599 2.066 0.136 296 HD1 TRP 40 HD1 TRP 40 -6.902 1.680 1.446 297 HE1 TRP 40 HE1 TRP 40 -8.060 2.979 3.342 298 HE3 TRP 40 HE3 TRP 40 -2.960 4.543 2.999 299 HZ2 TRP 40 HZ2 TRP 40 -7.392 4.954 5.246 300 HZ3 TRP 40 HZ3 TRP 40 -3.303 6.112 4.865 301 HH2 TRP 40 HH2 TRP 40 -5.474 6.312 5.964 302 H VAL 41 H VAL 41 -1.164 2.514 1.532 303 HA VAL 41 HA VAL 41 -1.037 2.795 4.466 304 HB VAL 41 HB VAL 41 0.539 1.006 3.835 305 1HG1 VAL 41 1HG1 VAL 41 2.531 1.501 2.495 306 2HG1 VAL 41 2HG1 VAL 41 1.906 3.116 2.161 307 3HG1 VAL 41 3HG1 VAL 41 1.049 1.697 1.557 308 1HG2 VAL 41 1HG2 VAL 41 1.050 2.412 5.764 309 2HG2 VAL 41 2HG2 VAL 41 1.911 3.549 4.727 310 3HG2 VAL 41 3HG2 VAL 41 2.529 1.911 4.945 311 H GLU 42 H GLU 42 -0.632 4.809 5.151 312 HA GLU 42 HA GLU 42 -0.033 6.874 3.180 313 1HB GLU 42 2HB GLU 42 -0.567 8.463 5.026 314 2HB GLU 42 1HB GLU 42 -1.885 7.369 4.636 315 1HG GLU 42 2HG GLU 42 -1.314 5.992 6.584 316 2HG GLU 42 1HG GLU 42 0.003 7.097 6.975 317 H CYS 43 H CYS 43 2.022 7.309 2.783 318 HA CYS 43 HA CYS 43 4.168 6.532 4.484 319 1HB CYS 43 2HB CYS 43 4.495 6.549 2.095 320 2HB CYS 43 1HB CYS 43 4.125 8.269 2.010 321 HG CYS 43 HG CYS 43 6.986 7.237 1.852 322 HA PRO 44 HA PRO 44 4.027 10.362 6.936 323 1HB PRO 44 2HB PRO 44 6.060 9.016 8.577 324 2HB PRO 44 1HB PRO 44 4.444 9.565 9.028 325 1HG PRO 44 2HG PRO 44 5.058 6.944 8.823 326 2HG PRO 44 1HG PRO 44 3.448 7.574 8.420 327 1HD PRO 44 2HD PRO 44 5.711 6.847 6.580 328 2HD PRO 44 1HD PRO 44 3.976 6.487 6.426 329 H TYR 45 H TYR 45 6.527 8.880 5.184 330 HA TYR 45 HA TYR 45 8.639 10.705 5.952 331 1HB TYR 45 2HB TYR 45 8.585 8.595 3.778 332 2HB TYR 45 1HB TYR 45 10.015 9.441 4.360 333 HD1 TYR 45 HD2 TYR 45 10.903 8.965 6.625 334 HD2 TYR 45 HD1 TYR 45 7.633 6.759 5.014 335 HE1 TYR 45 HE2 TYR 45 11.233 7.228 8.335 336 HE2 TYR 45 HE1 TYR 45 7.953 5.024 6.725 337 HH TYR 45 HH TYR 45 9.874 5.456 9.458 338 H CYS 46 H CYS 46 6.599 10.160 3.079 339 HA CYS 46 HA CYS 46 7.426 12.822 2.100 340 1HB CYS 46 2HB CYS 46 7.109 10.335 0.408 341 2HB CYS 46 1HB CYS 46 7.422 11.953 -0.214 342 HG CYS 46 HG CYS 46 9.889 12.066 1.370 343 H ASP 47 H ASP 47 4.889 11.247 3.267 344 HA ASP 47 HA ASP 47 2.650 11.527 3.239 345 1HB ASP 47 2HB ASP 47 3.469 14.118 1.917 346 2HB ASP 47 1HB ASP 47 1.824 13.770 2.439 347 H CYS 48 H CYS 48 2.460 9.691 1.790 348 HA CYS 48 HA CYS 48 0.859 10.374 -0.542 349 1HB CYS 48 2HB CYS 48 3.350 8.662 -0.778 350 2HB CYS 48 1HB CYS 48 2.085 8.724 -2.000 351 HG CYS 48 HG CYS 48 2.576 11.204 -2.893 352 H LYS 49 H LYS 49 -0.623 8.733 -1.130 353 HA LYS 49 HA LYS 49 -0.890 6.573 0.855 354 1HB LYS 49 2HB LYS 49 -2.846 8.022 0.570 355 2HB LYS 49 1HB LYS 49 -2.889 7.657 -1.151 356 1HG LYS 49 2HG LYS 49 -3.295 5.271 -0.590 357 2HG LYS 49 1HG LYS 49 -3.377 5.720 1.115 358 1HD LYS 49 2HD LYS 49 -5.199 6.734 -1.075 359 2HD LYS 49 1HD LYS 49 -5.612 5.508 0.123 360 1HE LYS 49 2HE LYS 49 -5.254 7.197 1.906 361 2HE LYS 49 1HE LYS 49 -4.959 8.409 0.660 362 1HZ LYS 49 1HZ LYS 49 -7.225 8.527 1.418 363 2HZ LYS 49 2HZ LYS 49 -7.473 6.894 1.073 364 3HZ LYS 49 3HZ LYS 49 -7.210 7.989 -0.187 365 H TYR 50 H TYR 50 0.186 4.772 0.221 366 HA TYR 50 HA TYR 50 0.201 3.988 -2.600 367 1HB TYR 50 2HB TYR 50 1.588 2.749 -0.203 368 2HB TYR 50 1HB TYR 50 1.781 2.218 -1.870 369 HD1 TYR 50 HD1 TYR 50 2.933 3.689 -3.514 370 HD2 TYR 50 HD2 TYR 50 2.741 4.677 0.627 371 HE1 TYR 50 HE1 TYR 50 4.756 5.311 -3.821 372 HE2 TYR 50 HE2 TYR 50 4.559 6.300 0.325 373 HH TYR 50 HH TYR 50 5.647 7.306 -2.745 374 H VAL 51 H VAL 51 -1.503 2.865 -3.310 375 HA VAL 51 HA VAL 51 -2.975 1.111 -1.470 376 HB VAL 51 HB VAL 51 -3.713 2.104 -4.234 377 1HG1 VAL 51 1HG1 VAL 51 -4.688 -0.095 -3.884 378 2HG1 VAL 51 2HG1 VAL 51 -5.946 1.136 -3.777 379 3HG1 VAL 51 3HG1 VAL 51 -5.306 0.400 -2.307 380 1HG2 VAL 51 1HG2 VAL 51 -4.795 2.832 -1.507 381 2HG2 VAL 51 2HG2 VAL 51 -5.402 3.435 -3.049 382 3HG2 VAL 51 3HG2 VAL 51 -3.770 3.846 -2.520 383 H LEU 52 H LEU 52 -3.104 -1.062 -1.701 384 HA LEU 52 HA LEU 52 -1.122 -2.377 -3.303 385 1HB LEU 52 2HB LEU 52 -1.664 -3.145 -1.053 386 2HB LEU 52 1HB LEU 52 -3.315 -3.484 -1.540 387 HG LEU 52 HG LEU 52 -2.491 -5.250 -3.065 388 1HD1 LEU 52 1HD1 LEU 52 0.208 -4.604 -1.876 389 2HD1 LEU 52 2HD1 LEU 52 -0.290 -4.350 -3.549 390 3HD1 LEU 52 3HD1 LEU 52 -0.154 -5.987 -2.908 391 1HD2 LEU 52 1HD2 LEU 52 -1.557 -5.532 -0.200 392 2HD2 LEU 52 2HD2 LEU 52 -1.854 -6.859 -1.325 393 3HD2 LEU 52 3HD2 LEU 52 -3.190 -5.835 -0.800 394 H LYS 53 H LYS 53 -1.324 -3.282 -5.255 395 HA LYS 53 HA LYS 53 -3.586 -3.148 -6.884 396 1HB LYS 53 2HB LYS 53 -1.410 -3.388 -7.852 397 2HB LYS 53 1HB LYS 53 -1.125 -4.896 -6.999 398 1HG LYS 53 2HG LYS 53 -2.793 -6.020 -8.359 399 2HG LYS 53 1HG LYS 53 -3.181 -4.501 -9.174 400 1HD LYS 53 2HD LYS 53 -0.996 -4.400 -10.165 401 2HD LYS 53 1HD LYS 53 -0.434 -5.758 -9.192 402 1HE LYS 53 2HE LYS 53 -2.627 -5.929 -11.263 403 2HE LYS 53 1HE LYS 53 -0.940 -6.355 -11.553 404 1HZ LYS 53 1HZ LYS 53 -1.103 -8.059 -9.863 405 2HZ LYS 53 2HZ LYS 53 -2.291 -8.298 -11.042 406 3HZ LYS 53 3HZ LYS 53 -2.709 -7.641 -9.544 407 H GLY 54 H GLY 54 -5.493 -4.045 -6.278 408 1HA GLY 54 2HA GLY 54 -6.766 -6.159 -6.441 409 2HA GLY 54 1HA GLY 54 -5.498 -6.906 -5.483 410 H SER 55 H SER 55 -5.699 -4.041 -4.084 411 HA SER 55 HA SER 55 -7.150 -4.878 -1.803 412 1HB SER 55 2HB SER 55 -5.474 -3.241 -1.462 413 2HB SER 55 1HB SER 55 -6.118 -2.197 -2.729 414 HG SER 55 HG SER 55 -6.646 -1.439 -0.638 415 H LYS 56 H LYS 56 -9.177 -4.172 -0.967 416 HA LYS 56 HA LYS 56 -11.196 -3.579 -2.902 417 1HB LYS 56 2HB LYS 56 -12.648 -3.197 -0.783 418 2HB LYS 56 1HB LYS 56 -12.080 -4.811 -1.163 419 1HG LYS 56 2HG LYS 56 -11.919 -4.378 1.206 420 2HG LYS 56 1HG LYS 56 -10.318 -4.599 0.512 421 1HD LYS 56 2HD LYS 56 -9.806 -2.302 0.686 422 2HD LYS 56 1HD LYS 56 -11.498 -1.864 0.944 423 1HE LYS 56 2HE LYS 56 -10.077 -1.786 3.006 424 2HE LYS 56 1HE LYS 56 -11.500 -2.815 3.131 425 1HZ LYS 56 1HZ LYS 56 -9.566 -3.876 4.089 426 2HZ LYS 56 2HZ LYS 56 -8.726 -3.759 2.624 427 3HZ LYS 56 3HZ LYS 56 -10.094 -4.744 2.738 428 H ALA 57 H ALA 57 -8.966 -1.598 -1.358 429 HA ALA 57 HA ALA 57 -10.431 0.858 -1.429 430 1HB ALA 57 1HB ALA 57 -8.372 0.632 -0.125 431 2HB ALA 57 2HB ALA 57 -8.234 1.941 -1.299 432 3HB ALA 57 3HB ALA 57 -7.448 0.391 -1.609 433 H ASP 58 H ASP 58 -8.745 -1.079 -3.781 434 HA ASP 58 HA ASP 58 -8.867 0.922 -5.883 435 1HB ASP 58 2HB ASP 58 -7.019 -0.818 -5.609 436 2HB ASP 58 1HB ASP 58 -8.191 -2.026 -6.116 437 H ALA 59 H ALA 59 -9.779 -0.252 -8.093 438 HA ALA 59 HA ALA 59 -11.643 -0.752 -9.285 439 1HB ALA 59 1HB ALA 59 -13.021 -2.624 -8.545 440 2HB ALA 59 2HB ALA 59 -12.317 -2.524 -6.931 441 3HB ALA 59 3HB ALA 59 -11.310 -2.978 -8.305 442 H LEU 60 H LEU 60 -12.375 1.431 -9.070 443 HA LEU 60 HA LEU 60 -14.072 2.193 -6.863 444 1HB LEU 60 2HB LEU 60 -13.350 3.665 -9.404 445 2HB LEU 60 1HB LEU 60 -14.270 4.353 -8.079 446 HG LEU 60 HG LEU 60 -12.241 3.893 -6.601 447 1HD1 LEU 60 1HD1 LEU 60 -11.105 2.293 -8.046 448 2HD1 LEU 60 2HD1 LEU 60 -10.079 3.685 -7.702 449 3HD1 LEU 60 3HD1 LEU 60 -10.877 3.542 -9.268 450 1HD2 LEU 60 1HD2 LEU 60 -12.833 6.132 -7.356 451 2HD2 LEU 60 2HD2 LEU 60 -11.961 5.871 -8.867 452 3HD2 LEU 60 3HD2 LEU 60 -11.081 5.923 -7.339 453 H GLU 61 H GLU 61 -14.739 0.303 -9.423 454 HA GLU 61 HA GLU 61 -17.252 1.394 -10.290 455 1HB GLU 61 2HB GLU 61 -15.607 -0.331 -11.443 456 2HB GLU 61 1HB GLU 61 -16.556 -1.518 -10.564 457 1HG GLU 61 2HG GLU 61 -17.527 0.425 -12.652 458 2HG GLU 61 1HG GLU 61 -17.424 -1.329 -12.783 459 H HIS 62 H HIS 62 -18.762 1.651 -8.665 460 HA HIS 62 HA HIS 62 -18.997 -0.422 -6.608 461 1HB HIS 62 2HB HIS 62 -20.074 2.396 -6.729 462 2HB HIS 62 1HB HIS 62 -20.403 1.278 -5.411 463 HD1 HIS 62 HD1 HIS 62 -18.225 0.477 -4.024 464 HD2 HIS 62 HD2 HIS 62 -17.709 3.756 -6.522 465 HE1 HIS 62 HE1 HIS 62 -16.113 1.584 -3.249 466 HE2 HIS 62 HE2 HIS 62 -15.959 3.680 -4.622 467 H HIS 63 H HIS 63 -20.428 -0.152 -9.516 468 HA HIS 63 HA HIS 63 -23.173 -0.590 -8.801 469 1HB HIS 63 2HB HIS 63 -22.568 0.141 -11.059 470 2HB HIS 63 1HB HIS 63 -21.664 -1.345 -11.323 471 HD1 HIS 63 HD1 HIS 63 -25.215 -0.101 -10.934 472 HD2 HIS 63 HD2 HIS 63 -23.171 -3.487 -12.212 473 HE1 HIS 63 HE1 HIS 63 -26.946 -1.575 -11.989 474 HE2 HIS 63 HE2 HIS 63 -25.663 -3.538 -12.890 475 H HIS 64 H HIS 64 -20.351 -2.498 -8.651 476 HA HIS 64 HA HIS 64 -21.527 -5.090 -8.676 477 1HB HIS 64 2HB HIS 64 -19.013 -4.144 -7.269 478 2HB HIS 64 1HB HIS 64 -19.451 -5.821 -7.568 479 HD1 HIS 64 HD1 HIS 64 -17.553 -3.103 -8.973 480 HD2 HIS 64 HD2 HIS 64 -19.596 -6.386 -10.483 481 HE1 HIS 64 HE1 HIS 64 -16.630 -3.467 -11.271 482 HE2 HIS 64 HE2 HIS 64 -17.737 -5.574 -12.079 483 H HIS 65 H HIS 65 -23.355 -5.188 -7.372 484 HA HIS 65 HA HIS 65 -23.173 -4.497 -4.541 485 1HB HIS 65 2HB HIS 65 -25.424 -5.621 -6.227 486 2HB HIS 65 1HB HIS 65 -25.555 -5.363 -4.492 487 HD1 HIS 65 HD1 HIS 65 -26.249 -3.080 -3.749 488 HD2 HIS 65 HD2 HIS 65 -25.018 -3.131 -7.715 489 HE1 HIS 65 HE1 HIS 65 -26.771 -0.800 -4.643 490 HE2 HIS 65 HE2 HIS 65 -25.810 -0.789 -6.965 491 H HIS 66 H HIS 66 -24.173 -7.435 -6.319 492 HA HIS 66 HA HIS 66 -22.809 -9.072 -4.266 493 1HB HIS 66 2HB HIS 66 -24.605 -10.764 -4.512 494 2HB HIS 66 1HB HIS 66 -25.215 -9.231 -3.897 495 HD1 HIS 66 HD1 HIS 66 -25.316 -11.455 -6.909 496 HD2 HIS 66 HD2 HIS 66 -27.049 -7.932 -5.560 497 HE1 HIS 66 HE1 HIS 66 -27.181 -10.973 -8.507 498 HE2 HIS 66 HE2 HIS 66 -28.380 -9.003 -7.499 499 H HIS 67 H HIS 67 -22.102 -8.061 -6.984 500 HA HIS 67 HA HIS 67 -20.705 -10.293 -7.967 501 1HB HIS 67 2HB HIS 67 -22.880 -11.063 -8.785 502 2HB HIS 67 1HB HIS 67 -23.151 -9.520 -9.591 503 HD1 HIS 67 HD1 HIS 67 -21.073 -12.654 -9.852 504 HD2 HIS 67 HD2 HIS 67 -21.942 -9.257 -12.082 505 HE1 HIS 67 HE1 HIS 67 -20.113 -13.079 -12.126 506 HE2 HIS 67 HE2 HIS 67 -20.788 -11.088 -13.496 Start of MODEL 5 1 1H MET 1 1H MET 1 -15.666 17.228 1.697 2 2H MET 1 2H MET 1 -14.767 17.325 3.124 3 3H MET 1 3H MET 1 -14.871 15.861 2.291 4 HA MET 1 HA MET 1 -13.688 16.797 0.415 5 1HB MET 1 2HB MET 1 -12.619 19.011 0.661 6 2HB MET 1 1HB MET 1 -14.374 19.112 0.682 7 1HG MET 1 2HG MET 1 -12.602 19.177 3.122 8 2HG MET 1 1HG MET 1 -13.327 20.585 2.345 9 1HE MET 1 1HE MET 1 -14.290 21.220 4.799 10 2HE MET 1 2HE MET 1 -13.633 19.732 5.482 11 3HE MET 1 3HE MET 1 -15.328 20.145 5.737 12 H THR 2 H THR 2 -11.221 17.232 0.467 13 HA THR 2 HA THR 2 -10.103 15.744 2.768 14 HB THR 2 HB THR 2 -8.938 15.972 -0.028 15 HG1 THR 2 HG1 THR 2 -10.304 14.457 -0.540 16 1HG2 THR 2 1HG2 THR 2 -7.247 15.494 1.652 17 2HG2 THR 2 2HG2 THR 2 -7.545 14.056 0.677 18 3HG2 THR 2 3HG2 THR 2 -8.226 14.176 2.298 19 H ILE 3 H ILE 3 -7.921 16.322 3.461 20 HA ILE 3 HA ILE 3 -7.457 19.114 3.720 21 HB ILE 3 HB ILE 3 -6.840 17.342 5.381 22 1HG1 ILE 3 2HG1 ILE 3 -4.538 19.139 4.554 23 2HG1 ILE 3 1HG1 ILE 3 -5.916 19.642 5.528 24 1HG2 ILE 3 1HG2 ILE 3 -4.719 16.136 5.108 25 2HG2 ILE 3 2HG2 ILE 3 -4.555 16.801 3.483 26 3HG2 ILE 3 3HG2 ILE 3 -5.886 15.706 3.856 27 1HD1 ILE 3 1HD1 ILE 3 -5.258 18.008 7.250 28 2HD1 ILE 3 2HD1 ILE 3 -4.018 19.225 6.943 29 3HD1 ILE 3 3HD1 ILE 3 -3.839 17.597 6.283 30 H GLN 4 H GLN 4 -7.232 17.686 0.951 31 HA GLN 4 HA GLN 4 -6.169 17.918 -1.000 32 1HB GLN 4 2HB GLN 4 -6.350 20.355 -0.275 33 2HB GLN 4 1HB GLN 4 -4.659 20.243 0.192 34 1HG GLN 4 2HG GLN 4 -5.544 19.521 -2.582 35 2HG GLN 4 1HG GLN 4 -5.270 21.196 -2.123 36 1HE2 GLN 4 1HE2 GLN 4 -3.877 19.425 -4.039 37 2HE2 GLN 4 2HE2 GLN 4 -2.213 19.471 -3.571 38 H ALA 5 H ALA 5 -5.073 16.030 -1.011 39 HA ALA 5 HA ALA 5 -2.261 16.155 -1.275 40 1HB ALA 5 1HB ALA 5 -1.562 14.696 0.551 41 2HB ALA 5 2HB ALA 5 -3.218 14.630 1.159 42 3HB ALA 5 3HB ALA 5 -2.327 16.152 1.187 43 HA PRO 6 HA PRO 6 -4.703 12.640 -3.201 44 1HB PRO 6 2HB PRO 6 -4.292 13.798 -5.818 45 2HB PRO 6 1HB PRO 6 -5.806 13.588 -4.937 46 1HG PRO 6 2HG PRO 6 -4.677 16.032 -5.472 47 2HG PRO 6 1HG PRO 6 -5.770 15.723 -4.111 48 1HD PRO 6 2HD PRO 6 -2.773 15.884 -4.138 49 2HD PRO 6 1HD PRO 6 -3.928 16.532 -2.951 50 H GLU 7 H GLU 7 -1.782 12.927 -2.637 51 HA GLU 7 HA GLU 7 -0.358 11.972 -4.942 52 1HB GLU 7 2HB GLU 7 0.479 11.989 -2.030 53 2HB GLU 7 1HB GLU 7 1.544 11.743 -3.410 54 1HG GLU 7 2HG GLU 7 1.126 14.003 -4.176 55 2HG GLU 7 1HG GLU 7 -0.040 14.252 -2.880 56 H THR 8 H THR 8 -1.831 10.199 -5.393 57 HA THR 8 HA THR 8 -1.679 7.883 -3.591 58 HB THR 8 HB THR 8 -3.395 8.296 -6.057 59 HG1 THR 8 HG1 THR 8 -4.949 8.219 -4.015 60 1HG2 THR 8 1HG2 THR 8 -3.505 6.143 -3.929 61 2HG2 THR 8 2HG2 THR 8 -2.989 5.915 -5.601 62 3HG2 THR 8 3HG2 THR 8 -4.661 6.347 -5.243 63 H LYS 9 H LYS 9 -0.806 5.915 -4.167 64 HA LYS 9 HA LYS 9 0.437 5.658 -6.826 65 1HB LYS 9 2HB LYS 9 2.114 6.374 -5.106 66 2HB LYS 9 1HB LYS 9 1.784 4.892 -4.226 67 1HG LYS 9 2HG LYS 9 3.806 4.643 -5.523 68 2HG LYS 9 1HG LYS 9 2.553 3.582 -6.168 69 1HD LYS 9 2HD LYS 9 2.097 5.181 -7.963 70 2HD LYS 9 1HD LYS 9 3.305 6.286 -7.302 71 1HE LYS 9 2HE LYS 9 5.058 4.645 -7.714 72 2HE LYS 9 1HE LYS 9 3.864 3.500 -8.324 73 1HZ LYS 9 1HZ LYS 9 4.524 6.130 -9.532 74 2HZ LYS 9 2HZ LYS 9 3.369 5.045 -10.116 75 3HZ LYS 9 3HZ LYS 9 5.002 4.620 -10.119 76 H ILE 10 H ILE 10 -0.406 3.903 -7.773 77 HA ILE 10 HA ILE 10 -1.636 1.808 -6.156 78 HB ILE 10 HB ILE 10 -1.582 2.124 -9.172 79 1HG1 ILE 10 2HG1 ILE 10 -3.717 2.924 -7.163 80 2HG1 ILE 10 1HG1 ILE 10 -2.680 4.031 -8.059 81 1HG2 ILE 10 1HG2 ILE 10 -2.026 -0.170 -8.416 82 2HG2 ILE 10 2HG2 ILE 10 -3.441 0.555 -9.179 83 3HG2 ILE 10 3HG2 ILE 10 -3.358 0.420 -7.421 84 1HD1 ILE 10 1HD1 ILE 10 -4.721 2.172 -9.269 85 2HD1 ILE 10 2HD1 ILE 10 -3.697 3.312 -10.149 86 3HD1 ILE 10 3HD1 ILE 10 -4.911 3.907 -9.016 87 H VAL 11 H VAL 11 -0.239 0.291 -5.409 88 HA VAL 11 HA VAL 11 1.995 -0.581 -7.127 89 HB VAL 11 HB VAL 11 1.717 -1.372 -4.244 90 1HG1 VAL 11 1HG1 VAL 11 3.466 -2.428 -5.586 91 2HG1 VAL 11 2HG1 VAL 11 4.157 -1.418 -4.317 92 3HG1 VAL 11 3HG1 VAL 11 4.126 -0.844 -5.985 93 1HG2 VAL 11 1HG2 VAL 11 1.385 1.049 -4.261 94 2HG2 VAL 11 2HG2 VAL 11 2.862 1.253 -5.207 95 3HG2 VAL 11 3HG2 VAL 11 2.947 0.631 -3.557 96 H ASP 12 H ASP 12 2.406 -2.785 -7.479 97 HA ASP 12 HA ASP 12 0.017 -4.456 -7.455 98 1HB ASP 12 2HB ASP 12 2.739 -4.939 -8.702 99 2HB ASP 12 1HB ASP 12 1.293 -5.915 -8.964 100 H LYS 13 H LYS 13 2.530 -3.920 -5.387 101 HA LYS 13 HA LYS 13 2.291 -6.585 -4.150 102 1HB LYS 13 2HB LYS 13 4.831 -4.958 -4.440 103 2HB LYS 13 1HB LYS 13 4.685 -6.403 -3.448 104 1HG LYS 13 2HG LYS 13 4.271 -7.759 -5.409 105 2HG LYS 13 1HG LYS 13 4.270 -6.323 -6.437 106 1HD LYS 13 2HD LYS 13 6.616 -5.900 -5.833 107 2HD LYS 13 1HD LYS 13 6.615 -7.346 -4.824 108 1HE LYS 13 2HE LYS 13 6.055 -7.363 -7.792 109 2HE LYS 13 1HE LYS 13 7.648 -7.644 -7.090 110 1HZ LYS 13 1HZ LYS 13 5.228 -9.283 -6.562 111 2HZ LYS 13 2HZ LYS 13 6.773 -9.560 -5.930 112 3HZ LYS 13 3HZ LYS 13 6.498 -9.710 -7.591 113 H SER 14 H SER 14 2.473 -6.620 -1.846 114 HA SER 14 HA SER 14 1.556 -4.206 -0.551 115 1HB SER 14 2HB SER 14 2.237 -6.886 0.696 116 2HB SER 14 1HB SER 14 1.325 -5.581 1.456 117 HG SER 14 HG SER 14 -0.269 -6.792 0.674 118 H ARG 15 H ARG 15 4.594 -5.349 -1.308 119 HA ARG 15 HA ARG 15 5.914 -4.278 1.080 120 1HB ARG 15 2HB ARG 15 7.054 -5.715 -1.332 121 2HB ARG 15 1HB ARG 15 7.969 -5.238 0.096 122 1HG ARG 15 2HG ARG 15 6.736 -6.742 1.482 123 2HG ARG 15 1HG ARG 15 5.599 -7.093 0.180 124 1HD ARG 15 2HD ARG 15 7.477 -8.088 -1.120 125 2HD ARG 15 1HD ARG 15 8.529 -7.828 0.274 126 HE ARG 15 HE ARG 15 6.481 -9.251 1.312 127 1HH1 ARG 15 1HH1 ARG 15 8.555 -9.771 -1.390 128 2HH1 ARG 15 2HH1 ARG 15 8.421 -11.491 -1.292 129 1HH2 ARG 15 1HH2 ARG 15 6.331 -11.456 1.418 130 2HH2 ARG 15 2HH2 ARG 15 7.194 -12.430 0.282 131 H VAL 16 H VAL 16 6.481 -2.198 1.130 132 HA VAL 16 HA VAL 16 6.923 -0.778 -1.431 133 HB VAL 16 HB VAL 16 5.346 0.178 0.968 134 1HG1 VAL 16 1HG1 VAL 16 4.982 2.257 -0.285 135 2HG1 VAL 16 2HG1 VAL 16 6.087 1.696 -1.540 136 3HG1 VAL 16 3HG1 VAL 16 6.689 2.017 0.087 137 1HG2 VAL 16 1HG2 VAL 16 3.496 0.342 -0.674 138 2HG2 VAL 16 2HG2 VAL 16 4.075 -1.309 -0.464 139 3HG2 VAL 16 3HG2 VAL 16 4.543 -0.387 -1.893 140 H ALA 17 H ALA 17 8.668 0.499 -1.575 141 HA ALA 17 HA ALA 17 10.200 1.135 0.857 142 1HB ALA 17 1HB ALA 17 11.423 -0.038 -0.914 143 2HB ALA 17 2HB ALA 17 12.086 1.572 -0.627 144 3HB ALA 17 3HB ALA 17 11.062 1.275 -2.034 145 H CYS 18 H CYS 18 9.677 3.061 1.711 146 HA CYS 18 HA CYS 18 9.076 5.345 -0.071 147 1HB CYS 18 2HB CYS 18 8.417 4.992 2.864 148 2HB CYS 18 1HB CYS 18 7.968 6.373 1.866 149 HG CYS 18 HG CYS 18 6.749 4.023 0.179 150 H ASP 19 H ASP 19 9.672 7.543 1.128 151 HA ASP 19 HA ASP 19 12.354 7.258 2.328 152 1HB ASP 19 2HB ASP 19 11.469 9.007 0.064 153 2HB ASP 19 1HB ASP 19 12.776 9.547 1.115 154 H GLY 20 H GLY 20 10.761 7.382 4.243 155 1HA GLY 20 2HA GLY 20 11.287 9.891 5.506 156 2HA GLY 20 1HA GLY 20 9.589 9.754 5.083 157 H GLY 21 H GLY 21 11.694 9.273 7.614 158 1HA GLY 21 2HA GLY 21 10.033 8.426 9.490 159 2HA GLY 21 1HA GLY 21 10.276 6.910 8.658 160 H GLU 22 H GLU 22 13.030 6.924 8.236 161 HA GLU 22 HA GLU 22 13.803 6.321 10.998 162 1HB GLU 22 2HB GLU 22 15.030 5.396 8.394 163 2HB GLU 22 1HB GLU 22 15.525 4.865 9.998 164 1HG GLU 22 2HG GLU 22 13.259 3.947 10.355 165 2HG GLU 22 1HG GLU 22 12.838 4.409 8.708 166 H GLY 23 H GLY 23 16.242 6.377 11.422 167 1HA GLY 23 2HA GLY 23 17.801 7.861 12.250 168 2HA GLY 23 1HA GLY 23 18.123 8.094 10.544 169 H ALA 24 H ALA 24 17.571 10.044 9.582 170 HA ALA 24 HA ALA 24 16.828 12.227 11.380 171 1HB ALA 24 1HB ALA 24 17.426 13.683 9.497 172 2HB ALA 24 2HB ALA 24 17.660 12.263 8.476 173 3HB ALA 24 3HB ALA 24 18.711 12.533 9.866 174 H LEU 25 H LEU 25 14.967 10.110 10.242 175 HA LEU 25 HA LEU 25 12.933 9.782 9.401 176 1HB LEU 25 2HB LEU 25 11.162 11.255 10.201 177 2HB LEU 25 1HB LEU 25 12.302 10.818 11.452 178 HG LEU 25 HG LEU 25 13.356 13.117 11.117 179 1HD1 LEU 25 1HD1 LEU 25 12.427 13.661 8.943 180 2HD1 LEU 25 2HD1 LEU 25 11.924 14.852 10.140 181 3HD1 LEU 25 3HD1 LEU 25 10.792 13.609 9.603 182 1HD2 LEU 25 1HD2 LEU 25 11.667 14.229 12.502 183 2HD2 LEU 25 2HD2 LEU 25 11.964 12.576 13.038 184 3HD2 LEU 25 3HD2 LEU 25 10.509 12.956 12.115 185 H GLY 26 H GLY 26 14.817 11.708 7.743 186 1HA GLY 26 2HA GLY 26 12.698 12.498 5.828 187 2HA GLY 26 1HA GLY 26 14.069 13.528 6.186 188 H HIS 27 H HIS 27 12.884 10.927 4.314 189 HA HIS 27 HA HIS 27 13.659 9.790 2.525 190 1HB HIS 27 2HB HIS 27 15.672 12.018 2.213 191 2HB HIS 27 1HB HIS 27 14.936 11.033 0.943 192 HD1 HIS 27 HD1 HIS 27 11.996 11.237 1.624 193 HD2 HIS 27 HD2 HIS 27 14.564 14.487 1.839 194 HE1 HIS 27 HE1 HIS 27 10.517 13.241 1.641 195 HE2 HIS 27 HE2 HIS 27 12.081 15.212 1.790 196 HA PRO 28 HA PRO 28 17.564 8.021 4.324 197 1HB PRO 28 2HB PRO 28 16.833 6.716 6.512 198 2HB PRO 28 1HB PRO 28 16.965 8.478 6.540 199 1HG PRO 28 2HG PRO 28 14.536 6.769 6.510 200 2HG PRO 28 1HG PRO 28 14.765 8.382 7.199 201 1HD PRO 28 2HD PRO 28 13.652 7.684 4.632 202 2HD PRO 28 1HD PRO 28 13.861 9.303 5.333 203 H ARG 29 H ARG 29 14.986 6.873 2.748 204 HA ARG 29 HA ARG 29 14.345 5.038 1.724 205 1HB ARG 29 2HB ARG 29 17.037 4.958 1.618 206 2HB ARG 29 1HB ARG 29 16.710 3.461 2.430 207 1HG ARG 29 2HG ARG 29 15.570 4.331 -0.203 208 2HG ARG 29 1HG ARG 29 16.889 3.206 0.034 209 1HD ARG 29 2HD ARG 29 15.214 1.875 1.460 210 2HD ARG 29 1HD ARG 29 13.995 2.845 0.631 211 HE ARG 29 HE ARG 29 14.380 1.655 -1.268 212 1HH1 ARG 29 1HH1 ARG 29 17.013 1.101 0.894 213 2HH1 ARG 29 2HH1 ARG 29 17.737 -0.096 -0.120 214 1HH2 ARG 29 1HH2 ARG 29 15.348 0.126 -2.567 215 2HH2 ARG 29 2HH2 ARG 29 16.818 -0.624 -2.048 216 H VAL 30 H VAL 30 12.747 4.675 3.071 217 HA VAL 30 HA VAL 30 13.104 2.705 5.249 218 HB VAL 30 HB VAL 30 11.079 3.543 6.288 219 1HG1 VAL 30 1HG1 VAL 30 13.193 4.683 6.807 220 2HG1 VAL 30 2HG1 VAL 30 11.812 5.774 6.924 221 3HG1 VAL 30 3HG1 VAL 30 12.876 5.847 5.519 222 1HG2 VAL 30 1HG2 VAL 30 9.848 5.466 5.402 223 2HG2 VAL 30 2HG2 VAL 30 9.814 4.114 4.272 224 3HG2 VAL 30 3HG2 VAL 30 10.887 5.480 3.976 225 H TRP 31 H TRP 31 11.443 1.074 5.543 226 HA TRP 31 HA TRP 31 10.076 0.379 3.017 227 1HB TRP 31 2HB TRP 31 11.678 -1.421 4.846 228 2HB TRP 31 1HB TRP 31 10.602 -2.029 3.588 229 HD1 TRP 31 HD1 TRP 31 13.695 0.330 3.840 230 HE1 TRP 31 HE1 TRP 31 15.067 0.072 1.676 231 HE3 TRP 31 HE3 TRP 31 10.645 -2.946 1.365 232 HZ2 TRP 31 HZ2 TRP 31 14.869 -1.377 -0.762 233 HZ3 TRP 31 HZ3 TRP 31 11.306 -3.721 -0.872 234 HH2 TRP 31 HH2 TRP 31 13.380 -2.954 -1.913 235 H LEU 32 H LEU 32 7.966 0.373 3.272 236 HA LEU 32 HA LEU 32 6.790 -0.347 5.876 237 1HB LEU 32 2HB LEU 32 5.649 1.236 3.565 238 2HB LEU 32 1HB LEU 32 4.718 0.756 4.968 239 HG LEU 32 HG LEU 32 6.329 2.094 6.386 240 1HD1 LEU 32 1HD1 LEU 32 8.209 2.191 4.846 241 2HD1 LEU 32 2HD1 LEU 32 7.669 3.814 5.272 242 3HD1 LEU 32 3HD1 LEU 32 7.247 3.129 3.702 243 1HD2 LEU 32 1HD2 LEU 32 4.118 2.945 5.771 244 2HD2 LEU 32 2HD2 LEU 32 4.781 3.611 4.278 245 3HD2 LEU 32 3HD2 LEU 32 5.308 4.244 5.838 246 H GLN 33 H GLN 33 4.600 -1.412 5.728 247 HA GLN 33 HA GLN 33 4.419 -3.332 3.482 248 1HB GLN 33 2HB GLN 33 5.435 -4.387 5.511 249 2HB GLN 33 1HB GLN 33 3.979 -3.991 6.410 250 1HG GLN 33 2HG GLN 33 3.870 -6.288 5.792 251 2HG GLN 33 1HG GLN 33 2.687 -5.413 4.824 252 1HE2 GLN 33 1HE2 GLN 33 2.683 -7.108 3.300 253 2HE2 GLN 33 2HE2 GLN 33 3.990 -7.328 2.192 254 H ILE 34 H ILE 34 2.547 -2.931 2.462 255 HA ILE 34 HA ILE 34 0.418 -1.425 3.530 256 HB ILE 34 HB ILE 34 0.383 -3.300 1.150 257 1HG1 ILE 34 2HG1 ILE 34 0.751 -0.288 1.262 258 2HG1 ILE 34 1HG1 ILE 34 2.039 -1.453 0.982 259 1HG2 ILE 34 1HG2 ILE 34 -1.586 -1.962 0.423 260 2HG2 ILE 34 2HG2 ILE 34 -1.576 -1.154 1.990 261 3HG2 ILE 34 3HG2 ILE 34 -1.878 -2.890 1.893 262 1HD1 ILE 34 1HD1 ILE 34 -0.336 -0.969 -0.803 263 2HD1 ILE 34 2HD1 ILE 34 0.931 -2.162 -1.085 264 3HD1 ILE 34 3HD1 ILE 34 1.322 -0.442 -1.096 265 HA PRO 35 HA PRO 35 -1.575 -4.815 5.749 266 1HB PRO 35 2HB PRO 35 -3.360 -3.343 7.116 267 2HB PRO 35 1HB PRO 35 -1.638 -3.308 7.522 268 1HG PRO 35 2HG PRO 35 -3.246 -1.346 5.929 269 2HG PRO 35 1HG PRO 35 -2.024 -1.031 7.169 270 1HD PRO 35 2HD PRO 35 -1.532 -0.933 4.460 271 2HD PRO 35 1HD PRO 35 -0.285 -1.265 5.677 272 H GLU 36 H GLU 36 -2.833 -6.086 4.481 273 HA GLU 36 HA GLU 36 -4.665 -5.188 2.554 274 1HB GLU 36 2HB GLU 36 -3.562 -7.442 2.618 275 2HB GLU 36 1HB GLU 36 -4.662 -7.891 3.917 276 1HG GLU 36 2HG GLU 36 -6.571 -7.550 2.412 277 2HG GLU 36 1HG GLU 36 -5.460 -7.116 1.112 278 H ASP 37 H ASP 37 -5.010 -5.446 5.943 279 HA ASP 37 HA ASP 37 -7.828 -5.700 6.132 280 1HB ASP 37 2HB ASP 37 -5.908 -4.347 8.043 281 2HB ASP 37 1HB ASP 37 -7.533 -4.920 8.423 282 H THR 38 H THR 38 -5.710 -2.956 5.551 283 HA THR 38 HA THR 38 -8.019 -1.115 5.481 284 HB THR 38 HB THR 38 -6.447 0.722 5.433 285 HG1 THR 38 HG1 THR 38 -4.191 0.329 5.363 286 1HG2 THR 38 1HG2 THR 38 -6.882 -0.182 7.654 287 2HG2 THR 38 2HG2 THR 38 -5.214 0.386 7.547 288 3HG2 THR 38 3HG2 THR 38 -5.566 -1.341 7.463 289 H GLY 39 H GLY 39 -5.113 -1.899 3.570 290 1HA GLY 39 2HA GLY 39 -5.385 -2.591 1.237 291 2HA GLY 39 1HA GLY 39 -6.676 -1.410 1.102 292 H TRP 40 H TRP 40 -4.313 0.010 2.944 293 HA TRP 40 HA TRP 40 -2.477 0.843 0.914 294 1HB TRP 40 2HB TRP 40 -3.233 3.236 0.822 295 2HB TRP 40 1HB TRP 40 -4.343 2.105 0.056 296 HD1 TRP 40 HD1 TRP 40 -6.768 1.863 1.098 297 HE1 TRP 40 HE1 TRP 40 -8.060 3.196 2.878 298 HE3 TRP 40 HE3 TRP 40 -2.897 4.580 3.059 299 HZ2 TRP 40 HZ2 TRP 40 -7.518 5.140 4.848 300 HZ3 TRP 40 HZ3 TRP 40 -3.375 6.152 4.887 301 HH2 TRP 40 HH2 TRP 40 -5.638 6.430 5.764 302 H VAL 41 H VAL 41 -0.961 2.524 1.654 303 HA VAL 41 HA VAL 41 -1.137 3.411 4.415 304 HB VAL 41 HB VAL 41 -0.039 1.217 4.678 305 1HG1 VAL 41 1HG1 VAL 41 2.193 0.804 3.754 306 2HG1 VAL 41 2HG1 VAL 41 2.113 2.331 2.874 307 3HG1 VAL 41 3HG1 VAL 41 0.995 1.027 2.479 308 1HG2 VAL 41 1HG2 VAL 41 1.836 3.546 5.141 309 2HG2 VAL 41 2HG2 VAL 41 1.924 1.974 5.939 310 3HG2 VAL 41 3HG2 VAL 41 0.537 3.030 6.215 311 H GLU 42 H GLU 42 -0.194 5.401 4.653 312 HA GLU 42 HA GLU 42 1.306 6.427 2.327 313 1HB GLU 42 2HB GLU 42 0.433 8.594 2.722 314 2HB GLU 42 1HB GLU 42 -0.930 7.496 2.845 315 1HG GLU 42 2HG GLU 42 0.552 8.443 5.286 316 2HG GLU 42 1HG GLU 42 -0.733 9.396 4.555 317 H CYS 43 H CYS 43 3.172 7.650 2.613 318 HA CYS 43 HA CYS 43 4.497 7.486 5.198 319 1HB CYS 43 2HB CYS 43 5.818 7.191 3.128 320 2HB CYS 43 1HB CYS 43 5.399 8.824 2.628 321 HG CYS 43 HG CYS 43 7.471 7.882 5.180 322 HA PRO 44 HA PRO 44 2.273 11.251 6.265 323 1HB PRO 44 2HB PRO 44 3.249 11.492 8.816 324 2HB PRO 44 1HB PRO 44 1.962 10.370 8.364 325 1HG PRO 44 2HG PRO 44 4.894 9.842 8.715 326 2HG PRO 44 1HG PRO 44 3.509 8.888 9.282 327 1HD PRO 44 2HD PRO 44 4.891 8.198 7.080 328 2HD PRO 44 1HD PRO 44 3.135 7.954 7.191 329 H TYR 45 H TYR 45 5.640 10.922 5.907 330 HA TYR 45 HA TYR 45 6.293 13.627 6.758 331 1HB TYR 45 2HB TYR 45 8.055 11.521 5.479 332 2HB TYR 45 1HB TYR 45 8.605 13.032 6.199 333 HD1 TYR 45 HD1 TYR 45 7.113 9.727 6.928 334 HD2 TYR 45 HD2 TYR 45 8.879 13.236 8.577 335 HE1 TYR 45 HE1 TYR 45 7.311 8.600 9.102 336 HE2 TYR 45 HE2 TYR 45 9.075 12.113 10.754 337 HH TYR 45 HH TYR 45 8.205 10.295 11.983 338 H CYS 46 H CYS 46 7.681 12.200 3.848 339 HA CYS 46 HA CYS 46 6.191 13.959 2.081 340 1HB CYS 46 2HB CYS 46 9.178 14.293 2.448 341 2HB CYS 46 1HB CYS 46 8.250 15.006 1.132 342 HG CYS 46 HG CYS 46 8.937 16.920 3.126 343 H ASP 47 H ASP 47 5.557 11.875 1.268 344 HA ASP 47 HA ASP 47 7.321 11.025 -0.880 345 1HB ASP 47 2HB ASP 47 7.812 9.567 1.141 346 2HB ASP 47 1HB ASP 47 6.172 8.949 1.007 347 H CYS 48 H CYS 48 4.592 9.083 0.258 348 HA CYS 48 HA CYS 48 2.468 10.443 -0.941 349 1HB CYS 48 2HB CYS 48 2.057 9.133 -2.971 350 2HB CYS 48 1HB CYS 48 3.605 9.961 -3.073 351 HG CYS 48 HG CYS 48 4.887 7.460 -2.118 352 H LYS 49 H LYS 49 0.658 8.656 -1.600 353 HA LYS 49 HA LYS 49 0.494 6.806 0.688 354 1HB LYS 49 2HB LYS 49 -1.259 8.487 0.662 355 2HB LYS 49 1HB LYS 49 -1.668 8.091 -1.001 356 1HG LYS 49 2HG LYS 49 -2.455 5.900 -0.326 357 2HG LYS 49 1HG LYS 49 -1.968 6.215 1.342 358 1HD LYS 49 2HD LYS 49 -4.030 7.807 -0.198 359 2HD LYS 49 1HD LYS 49 -4.401 6.534 0.966 360 1HE LYS 49 2HE LYS 49 -3.317 7.819 2.740 361 2HE LYS 49 1HE LYS 49 -2.887 9.077 1.581 362 1HZ LYS 49 1HZ LYS 49 -5.679 8.278 2.190 363 2HZ LYS 49 2HZ LYS 49 -5.172 9.606 1.274 364 3HZ LYS 49 3HZ LYS 49 -4.885 9.570 2.935 365 H TYR 50 H TYR 50 0.639 4.670 0.266 366 HA TYR 50 HA TYR 50 0.627 3.841 -2.546 367 1HB TYR 50 2HB TYR 50 1.854 2.613 -0.076 368 2HB TYR 50 1HB TYR 50 1.847 1.819 -1.647 369 HD1 TYR 50 HD1 TYR 50 3.102 4.790 0.194 370 HD2 TYR 50 HD2 TYR 50 3.381 2.446 -3.344 371 HE1 TYR 50 HE1 TYR 50 5.137 6.012 -0.458 372 HE2 TYR 50 HE2 TYR 50 5.409 3.647 -3.998 373 HH TYR 50 HH TYR 50 6.932 6.000 -1.878 374 H VAL 51 H VAL 51 -1.271 3.130 -3.205 375 HA VAL 51 HA VAL 51 -3.002 1.550 -1.444 376 HB VAL 51 HB VAL 51 -3.493 2.605 -4.245 377 1HG1 VAL 51 1HG1 VAL 51 -4.816 0.611 -3.848 378 2HG1 VAL 51 2HG1 VAL 51 -5.861 2.031 -3.813 379 3HG1 VAL 51 3HG1 VAL 51 -5.377 1.255 -2.305 380 1HG2 VAL 51 1HG2 VAL 51 -4.944 4.248 -3.165 381 2HG2 VAL 51 2HG2 VAL 51 -3.298 4.376 -2.546 382 3HG2 VAL 51 3HG2 VAL 51 -4.542 3.584 -1.580 383 H LEU 52 H LEU 52 -3.370 -0.603 -1.673 384 HA LEU 52 HA LEU 52 -1.582 -2.112 -3.355 385 1HB LEU 52 2HB LEU 52 -2.065 -2.830 -1.072 386 2HB LEU 52 1HB LEU 52 -3.762 -3.023 -1.470 387 HG LEU 52 HG LEU 52 -3.197 -4.853 -3.015 388 1HD1 LEU 52 1HD1 LEU 52 -0.356 -4.436 -2.080 389 2HD1 LEU 52 2HD1 LEU 52 -0.976 -4.135 -3.704 390 3HD1 LEU 52 3HD1 LEU 52 -0.926 -5.779 -3.072 391 1HD2 LEU 52 1HD2 LEU 52 -2.024 -5.221 -0.254 392 2HD2 LEU 52 2HD2 LEU 52 -2.533 -6.514 -1.340 393 3HD2 LEU 52 3HD2 LEU 52 -3.725 -5.391 -0.689 394 H LYS 53 H LYS 53 -1.978 -2.716 -5.339 395 HA LYS 53 HA LYS 53 -4.541 -2.428 -6.601 396 1HB LYS 53 2HB LYS 53 -2.318 -1.952 -7.663 397 2HB LYS 53 1HB LYS 53 -2.004 -3.679 -7.677 398 1HG LYS 53 2HG LYS 53 -3.788 -4.064 -9.229 399 2HG LYS 53 1HG LYS 53 -4.331 -2.387 -9.094 400 1HD LYS 53 2HD LYS 53 -2.173 -1.633 -10.032 401 2HD LYS 53 1HD LYS 53 -1.673 -3.315 -10.202 402 1HE LYS 53 2HE LYS 53 -3.508 -3.709 -11.766 403 2HE LYS 53 1HE LYS 53 -4.036 -2.037 -11.579 404 1HZ LYS 53 1HZ LYS 53 -2.690 -2.407 -13.583 405 2HZ LYS 53 2HZ LYS 53 -1.376 -2.850 -12.612 406 3HZ LYS 53 3HZ LYS 53 -1.989 -1.279 -12.534 407 H GLY 54 H GLY 54 -6.113 -3.934 -6.623 408 1HA GLY 54 2HA GLY 54 -7.068 -6.069 -6.781 409 2HA GLY 54 1HA GLY 54 -5.467 -6.781 -6.627 410 H SER 55 H SER 55 -7.526 -4.647 -4.663 411 HA SER 55 HA SER 55 -7.430 -6.469 -2.390 412 1HB SER 55 2HB SER 55 -5.323 -5.135 -2.230 413 2HB SER 55 1HB SER 55 -6.286 -3.661 -2.186 414 HG SER 55 HG SER 55 -5.642 -5.313 -0.175 415 H LYS 56 H LYS 56 -8.124 -4.225 -0.548 416 HA LYS 56 HA LYS 56 -10.950 -4.006 -1.331 417 1HB LYS 56 2HB LYS 56 -11.361 -3.586 1.067 418 2HB LYS 56 1HB LYS 56 -10.552 -5.118 0.776 419 1HG LYS 56 2HG LYS 56 -8.442 -4.213 1.486 420 2HG LYS 56 1HG LYS 56 -9.133 -2.594 1.614 421 1HD LYS 56 2HD LYS 56 -10.014 -4.973 3.256 422 2HD LYS 56 1HD LYS 56 -8.871 -3.748 3.807 423 1HE LYS 56 2HE LYS 56 -10.611 -2.024 3.526 424 2HE LYS 56 1HE LYS 56 -11.748 -3.271 3.015 425 1HZ LYS 56 1HZ LYS 56 -10.404 -3.206 5.660 426 2HZ LYS 56 2HZ LYS 56 -11.606 -4.288 5.165 427 3HZ LYS 56 3HZ LYS 56 -11.972 -2.651 5.369 428 H ALA 57 H ALA 57 -8.786 -2.074 -2.270 429 HA ALA 57 HA ALA 57 -9.979 0.395 -1.156 430 1HB ALA 57 1HB ALA 57 -7.806 0.073 -0.089 431 2HB ALA 57 2HB ALA 57 -7.777 1.474 -1.162 432 3HB ALA 57 3HB ALA 57 -7.035 -0.044 -1.670 433 H ASP 58 H ASP 58 -8.395 -1.223 -3.795 434 HA ASP 58 HA ASP 58 -8.572 0.924 -5.666 435 1HB ASP 58 2HB ASP 58 -7.936 -0.861 -7.295 436 2HB ASP 58 1HB ASP 58 -6.840 -0.718 -5.935 437 H ALA 59 H ALA 59 -10.923 1.284 -5.077 438 HA ALA 59 HA ALA 59 -12.794 -0.484 -6.499 439 1HB ALA 59 1HB ALA 59 -13.347 1.813 -4.611 440 2HB ALA 59 2HB ALA 59 -13.315 0.104 -4.171 441 3HB ALA 59 3HB ALA 59 -14.546 0.705 -5.283 442 H LEU 60 H LEU 60 -10.975 1.307 -7.948 443 HA LEU 60 HA LEU 60 -12.481 3.591 -8.830 444 1HB LEU 60 2HB LEU 60 -9.937 2.347 -9.886 445 2HB LEU 60 1HB LEU 60 -10.651 3.806 -10.544 446 HG LEU 60 HG LEU 60 -10.378 4.869 -8.277 447 1HD1 LEU 60 1HD1 LEU 60 -8.789 3.865 -6.711 448 2HD1 LEU 60 2HD1 LEU 60 -8.721 2.412 -7.709 449 3HD1 LEU 60 3HD1 LEU 60 -10.228 2.865 -6.910 450 1HD2 LEU 60 1HD2 LEU 60 -8.830 5.313 -10.111 451 2HD2 LEU 60 2HD2 LEU 60 -7.858 3.918 -9.640 452 3HD2 LEU 60 3HD2 LEU 60 -7.994 5.306 -8.560 453 H GLU 61 H GLU 61 -14.447 2.465 -9.500 454 HA GLU 61 HA GLU 61 -14.325 0.879 -11.928 455 1HB GLU 61 2HB GLU 61 -16.663 1.899 -10.296 456 2HB GLU 61 1HB GLU 61 -16.835 0.921 -11.749 457 1HG GLU 61 2HG GLU 61 -15.583 -0.892 -10.680 458 2HG GLU 61 1HG GLU 61 -15.422 0.085 -9.219 459 H HIS 62 H HIS 62 -13.500 2.207 -13.497 460 HA HIS 62 HA HIS 62 -15.385 4.197 -14.565 461 1HB HIS 62 2HB HIS 62 -12.404 4.634 -14.239 462 2HB HIS 62 1HB HIS 62 -13.440 5.641 -15.240 463 HD1 HIS 62 HD1 HIS 62 -14.967 7.316 -14.063 464 HD2 HIS 62 HD2 HIS 62 -12.652 5.039 -11.472 465 HE1 HIS 62 HE1 HIS 62 -15.137 8.451 -11.833 466 HE2 HIS 62 HE2 HIS 62 -13.539 7.197 -10.361 467 H HIS 63 H HIS 63 -16.018 2.834 -16.266 468 HA HIS 63 HA HIS 63 -14.109 1.535 -17.949 469 1HB HIS 63 2HB HIS 63 -16.387 0.691 -17.887 470 2HB HIS 63 1HB HIS 63 -17.013 2.226 -18.478 471 HD1 HIS 63 HD1 HIS 63 -14.362 -0.220 -19.762 472 HD2 HIS 63 HD2 HIS 63 -17.602 2.008 -21.112 473 HE1 HIS 63 HE1 HIS 63 -14.539 -0.704 -22.213 474 HE2 HIS 63 HE2 HIS 63 -16.367 0.803 -23.038 475 H HIS 64 H HIS 64 -12.602 3.141 -18.405 476 HA HIS 64 HA HIS 64 -13.238 5.609 -19.693 477 1HB HIS 64 2HB HIS 64 -11.097 4.863 -18.348 478 2HB HIS 64 1HB HIS 64 -10.543 4.268 -19.907 479 HD1 HIS 64 HD1 HIS 64 -8.795 5.915 -20.564 480 HD2 HIS 64 HD2 HIS 64 -12.234 7.777 -19.154 481 HE1 HIS 64 HE1 HIS 64 -8.395 8.371 -20.858 482 HE2 HIS 64 HE2 HIS 64 -10.549 9.465 -20.168 483 H HIS 65 H HIS 65 -12.834 6.154 -21.965 484 HA HIS 65 HA HIS 65 -13.812 4.155 -23.728 485 1HB HIS 65 2HB HIS 65 -14.122 6.662 -23.954 486 2HB HIS 65 1HB HIS 65 -12.471 6.738 -24.558 487 HD1 HIS 65 HD1 HIS 65 -15.932 5.862 -25.543 488 HD2 HIS 65 HD2 HIS 65 -12.106 5.570 -27.136 489 HE1 HIS 65 HE1 HIS 65 -16.257 5.344 -27.976 490 HE2 HIS 65 HE2 HIS 65 -13.938 5.359 -28.948 491 H HIS 66 H HIS 66 -12.225 2.487 -23.267 492 HA HIS 66 HA HIS 66 -10.372 1.762 -25.082 493 1HB HIS 66 2HB HIS 66 -9.133 3.870 -24.612 494 2HB HIS 66 1HB HIS 66 -8.945 3.371 -22.937 495 HD1 HIS 66 HD1 HIS 66 -7.626 0.896 -22.763 496 HD2 HIS 66 HD2 HIS 66 -6.991 3.236 -26.133 497 HE1 HIS 66 HE1 HIS 66 -5.466 0.090 -23.738 498 HE2 HIS 66 HE2 HIS 66 -4.998 1.668 -25.632 499 H HIS 67 H HIS 67 -11.114 2.021 -21.675 500 HA HIS 67 HA HIS 67 -10.237 -0.756 -21.231 501 1HB HIS 67 2HB HIS 67 -8.466 0.675 -20.352 502 2HB HIS 67 1HB HIS 67 -9.638 1.604 -19.422 503 HD1 HIS 67 HD1 HIS 67 -10.877 0.214 -17.455 504 HD2 HIS 67 HD2 HIS 67 -7.433 -1.499 -19.034 505 HE1 HIS 67 HE1 HIS 67 -10.147 -1.502 -15.776 506 HE2 HIS 67 HE2 HIS 67 -8.186 -2.652 -16.844 Start of MODEL 6 1 1H MET 1 1H MET 1 -3.281 22.551 -15.401 2 2H MET 1 2H MET 1 -4.530 22.895 -14.312 3 3H MET 1 3H MET 1 -4.315 23.859 -15.682 4 HA MET 1 HA MET 1 -6.189 22.393 -15.971 5 1HB MET 1 2HB MET 1 -5.511 21.372 -18.111 6 2HB MET 1 1HB MET 1 -4.947 23.027 -17.953 7 1HG MET 1 2HG MET 1 -2.712 22.225 -17.387 8 2HG MET 1 1HG MET 1 -3.268 20.558 -17.525 9 1HE MET 1 1HE MET 1 -4.056 20.250 -21.342 10 2HE MET 1 2HE MET 1 -5.192 20.653 -20.054 11 3HE MET 1 3HE MET 1 -3.971 19.407 -19.797 12 H THR 2 H THR 2 -3.358 20.823 -14.762 13 HA THR 2 HA THR 2 -4.233 18.124 -15.096 14 HB THR 2 HB THR 2 -2.428 17.627 -13.368 15 HG1 THR 2 HG1 THR 2 -1.278 19.257 -12.528 16 1HG2 THR 2 1HG2 THR 2 -1.953 17.513 -15.766 17 2HG2 THR 2 2HG2 THR 2 -0.566 18.163 -14.891 18 3HG2 THR 2 3HG2 THR 2 -1.623 19.245 -15.798 19 H ILE 3 H ILE 3 -5.645 16.980 -13.872 20 HA ILE 3 HA ILE 3 -6.640 17.960 -11.361 21 HB ILE 3 HB ILE 3 -7.641 15.663 -11.109 22 1HG1 ILE 3 2HG1 ILE 3 -6.477 15.208 -13.877 23 2HG1 ILE 3 1HG1 ILE 3 -5.908 14.431 -12.404 24 1HG2 ILE 3 1HG2 ILE 3 -8.195 17.077 -13.723 25 2HG2 ILE 3 2HG2 ILE 3 -8.888 17.482 -12.153 26 3HG2 ILE 3 3HG2 ILE 3 -9.279 15.942 -12.915 27 1HD1 ILE 3 1HD1 ILE 3 -8.090 13.355 -12.143 28 2HD1 ILE 3 2HD1 ILE 3 -7.319 12.941 -13.673 29 3HD1 ILE 3 3HD1 ILE 3 -8.635 14.113 -13.640 30 H GLN 4 H GLN 4 -4.426 18.369 -10.569 31 HA GLN 4 HA GLN 4 -2.650 16.147 -10.116 32 1HB GLN 4 2HB GLN 4 -1.131 17.899 -9.234 33 2HB GLN 4 1HB GLN 4 -1.736 18.245 -10.847 34 1HG GLN 4 2HG GLN 4 -3.402 19.777 -9.874 35 2HG GLN 4 1HG GLN 4 -2.728 19.462 -8.276 36 1HE2 GLN 4 1HE2 GLN 4 -2.163 21.607 -7.970 37 2HE2 GLN 4 2HE2 GLN 4 -0.847 22.342 -8.809 38 H ALA 5 H ALA 5 -5.255 16.465 -8.500 39 HA ALA 5 HA ALA 5 -4.436 16.911 -5.791 40 1HB ALA 5 1HB ALA 5 -6.678 16.222 -5.176 41 2HB ALA 5 2HB ALA 5 -6.961 15.615 -6.809 42 3HB ALA 5 3HB ALA 5 -6.726 17.343 -6.537 43 HA PRO 6 HA PRO 6 -5.113 11.942 -5.633 44 1HB PRO 6 2HB PRO 6 -3.595 11.514 -8.182 45 2HB PRO 6 1HB PRO 6 -4.862 10.524 -7.444 46 1HG PRO 6 2HG PRO 6 -5.436 12.125 -9.484 47 2HG PRO 6 1HG PRO 6 -6.562 11.960 -8.121 48 1HD PRO 6 2HD PRO 6 -4.719 14.209 -8.799 49 2HD PRO 6 1HD PRO 6 -6.321 14.252 -8.035 50 H GLU 7 H GLU 7 -3.705 12.289 -3.917 51 HA GLU 7 HA GLU 7 -0.820 12.127 -4.345 52 1HB GLU 7 2HB GLU 7 -0.701 12.322 -1.878 53 2HB GLU 7 1HB GLU 7 -1.662 13.610 -2.592 54 1HG GLU 7 2HG GLU 7 -3.720 12.369 -2.003 55 2HG GLU 7 1HG GLU 7 -2.725 11.140 -1.224 56 H THR 8 H THR 8 -2.678 9.927 -5.063 57 HA THR 8 HA THR 8 -1.795 7.778 -3.235 58 HB THR 8 HB THR 8 -4.393 7.909 -4.797 59 HG1 THR 8 HG1 THR 8 -3.700 8.971 -2.418 60 1HG2 THR 8 1HG2 THR 8 -3.433 5.921 -2.732 61 2HG2 THR 8 2HG2 THR 8 -3.588 5.612 -4.462 62 3HG2 THR 8 3HG2 THR 8 -5.024 5.933 -3.488 63 H LYS 9 H LYS 9 -0.968 5.900 -4.132 64 HA LYS 9 HA LYS 9 -0.884 5.712 -7.076 65 1HB LYS 9 2HB LYS 9 1.509 5.503 -5.232 66 2HB LYS 9 1HB LYS 9 1.525 5.103 -6.943 67 1HG LYS 9 2HG LYS 9 0.973 7.427 -7.495 68 2HG LYS 9 1HG LYS 9 0.936 7.819 -5.776 69 1HD LYS 9 2HD LYS 9 3.330 7.119 -5.626 70 2HD LYS 9 1HD LYS 9 3.329 6.898 -7.376 71 1HE LYS 9 2HE LYS 9 2.831 9.481 -5.893 72 2HE LYS 9 1HE LYS 9 4.284 9.054 -6.793 73 1HZ LYS 9 1HZ LYS 9 2.957 10.456 -8.154 74 2HZ LYS 9 2HZ LYS 9 1.571 9.530 -7.895 75 3HZ LYS 9 3HZ LYS 9 2.849 8.898 -8.803 76 H ILE 10 H ILE 10 -1.258 3.713 -7.815 77 HA ILE 10 HA ILE 10 -1.686 1.575 -5.890 78 HB ILE 10 HB ILE 10 -2.155 1.592 -8.883 79 1HG1 ILE 10 2HG1 ILE 10 -4.096 1.973 -6.577 80 2HG1 ILE 10 1HG1 ILE 10 -3.557 3.233 -7.684 81 1HG2 ILE 10 1HG2 ILE 10 -1.849 -0.666 -8.010 82 2HG2 ILE 10 2HG2 ILE 10 -3.533 -0.400 -8.460 83 3HG2 ILE 10 3HG2 ILE 10 -3.059 -0.364 -6.762 84 1HD1 ILE 10 1HD1 ILE 10 -4.631 2.054 -9.538 85 2HD1 ILE 10 2HD1 ILE 10 -5.776 2.454 -8.258 86 3HD1 ILE 10 3HD1 ILE 10 -5.176 0.803 -8.420 87 H VAL 11 H VAL 11 -0.131 0.197 -5.360 88 HA VAL 11 HA VAL 11 1.981 -0.475 -7.310 89 HB VAL 11 HB VAL 11 3.333 -1.219 -5.385 90 1HG1 VAL 11 1HG1 VAL 11 2.288 1.608 -5.126 91 2HG1 VAL 11 2HG1 VAL 11 3.597 1.067 -6.178 92 3HG1 VAL 11 3HG1 VAL 11 3.791 1.005 -4.426 93 1HG2 VAL 11 1HG2 VAL 11 1.535 -1.863 -3.860 94 2HG2 VAL 11 2HG2 VAL 11 1.046 -0.176 -3.697 95 3HG2 VAL 11 3HG2 VAL 11 2.616 -0.703 -3.088 96 H ASP 12 H ASP 12 2.814 -2.776 -7.128 97 HA ASP 12 HA ASP 12 0.483 -4.545 -7.200 98 1HB ASP 12 2HB ASP 12 3.322 -5.005 -8.138 99 2HB ASP 12 1HB ASP 12 1.973 -6.109 -8.389 100 H LYS 13 H LYS 13 3.217 -3.939 -5.195 101 HA LYS 13 HA LYS 13 2.768 -6.468 -3.732 102 1HB LYS 13 2HB LYS 13 5.372 -4.950 -4.032 103 2HB LYS 13 1HB LYS 13 5.146 -6.412 -3.077 104 1HG LYS 13 2HG LYS 13 4.573 -7.649 -5.121 105 2HG LYS 13 1HG LYS 13 4.832 -6.184 -6.070 106 1HD LYS 13 2HD LYS 13 7.183 -6.133 -5.304 107 2HD LYS 13 1HD LYS 13 6.906 -7.631 -4.410 108 1HE LYS 13 2HE LYS 13 6.343 -8.763 -6.534 109 2HE LYS 13 1HE LYS 13 6.701 -7.270 -7.404 110 1HZ LYS 13 1HZ LYS 13 8.980 -7.401 -6.521 111 2HZ LYS 13 2HZ LYS 13 8.585 -8.724 -7.491 112 3HZ LYS 13 3HZ LYS 13 8.611 -8.888 -5.810 113 H SER 14 H SER 14 3.000 -6.444 -1.452 114 HA SER 14 HA SER 14 1.896 -4.134 -0.196 115 1HB SER 14 2HB SER 14 3.057 -6.634 1.070 116 2HB SER 14 1HB SER 14 2.055 -5.440 1.893 117 HG SER 14 HG SER 14 0.507 -6.738 1.262 118 H ARG 15 H ARG 15 5.151 -5.167 -0.711 119 HA ARG 15 HA ARG 15 6.261 -3.502 1.407 120 1HB ARG 15 2HB ARG 15 7.606 -5.139 -0.757 121 2HB ARG 15 1HB ARG 15 8.460 -4.256 0.505 122 1HG ARG 15 2HG ARG 15 7.418 -5.641 2.208 123 2HG ARG 15 1HG ARG 15 6.496 -6.491 0.968 124 1HD ARG 15 2HD ARG 15 8.422 -7.823 1.622 125 2HD ARG 15 1HD ARG 15 8.616 -7.269 -0.041 126 HE ARG 15 HE ARG 15 9.857 -5.585 1.956 127 1HH1 ARG 15 1HH1 ARG 15 10.285 -8.241 -0.207 128 2HH1 ARG 15 2HH1 ARG 15 12.004 -8.090 -0.220 129 1HH2 ARG 15 1HH2 ARG 15 12.066 -5.419 1.944 130 2HH2 ARG 15 2HH2 ARG 15 13.003 -6.518 0.993 131 H VAL 16 H VAL 16 6.374 -1.388 1.118 132 HA VAL 16 HA VAL 16 6.868 -0.326 -1.602 133 HB VAL 16 HB VAL 16 5.481 1.058 0.709 134 1HG1 VAL 16 1HG1 VAL 16 4.921 2.786 -0.948 135 2HG1 VAL 16 2HG1 VAL 16 5.877 1.933 -2.160 136 3HG1 VAL 16 3HG1 VAL 16 6.665 2.627 -0.745 137 1HG2 VAL 16 1HG2 VAL 16 4.111 -0.744 -0.191 138 2HG2 VAL 16 2HG2 VAL 16 4.343 -0.133 -1.829 139 3HG2 VAL 16 3HG2 VAL 16 3.438 0.820 -0.652 140 H ALA 17 H ALA 17 8.892 0.392 -1.874 141 HA ALA 17 HA ALA 17 10.418 1.431 0.407 142 1HB ALA 17 1HB ALA 17 11.494 -0.227 -1.038 143 2HB ALA 17 2HB ALA 17 12.356 1.311 -1.077 144 3HB ALA 17 3HB ALA 17 11.310 0.851 -2.423 145 H CYS 18 H CYS 18 10.289 3.558 0.814 146 HA CYS 18 HA CYS 18 9.989 5.440 -1.447 147 1HB CYS 18 2HB CYS 18 9.153 5.795 1.445 148 2HB CYS 18 1HB CYS 18 8.982 7.010 0.182 149 HG CYS 18 HG CYS 18 7.520 3.996 -0.314 150 H ASP 19 H ASP 19 11.622 6.800 -1.835 151 HA ASP 19 HA ASP 19 13.885 6.912 -0.026 152 1HB ASP 19 2HB ASP 19 13.454 8.263 -2.704 153 2HB ASP 19 1HB ASP 19 14.980 8.163 -1.828 154 H GLY 20 H GLY 20 12.409 9.642 -1.822 155 1HA GLY 20 2HA GLY 20 11.287 11.079 0.203 156 2HA GLY 20 1HA GLY 20 13.002 11.404 0.382 157 H GLY 21 H GLY 21 12.985 13.508 -0.124 158 1HA GLY 21 2HA GLY 21 13.421 14.897 -2.178 159 2HA GLY 21 1HA GLY 21 11.842 14.352 -2.719 160 H GLU 22 H GLU 22 12.055 14.869 0.634 161 HA GLU 22 HA GLU 22 10.416 17.252 0.531 162 1HB GLU 22 2HB GLU 22 11.480 15.555 2.797 163 2HB GLU 22 1HB GLU 22 10.545 17.019 3.070 164 1HG GLU 22 2HG GLU 22 9.586 14.592 1.549 165 2HG GLU 22 1HG GLU 22 9.175 14.991 3.217 166 H GLY 23 H GLY 23 11.192 18.741 2.698 167 1HA GLY 23 2HA GLY 23 13.018 20.557 1.810 168 2HA GLY 23 1HA GLY 23 12.717 20.270 3.512 169 H ALA 24 H ALA 24 13.882 17.941 4.097 170 HA ALA 24 HA ALA 24 16.730 18.392 3.512 171 1HB ALA 24 1HB ALA 24 16.034 18.275 5.859 172 2HB ALA 24 2HB ALA 24 17.154 16.974 5.451 173 3HB ALA 24 3HB ALA 24 15.427 16.640 5.595 174 H LEU 25 H LEU 25 14.702 16.970 1.744 175 HA LEU 25 HA LEU 25 14.714 15.350 0.175 176 1HB LEU 25 2HB LEU 25 17.424 14.645 1.296 177 2HB LEU 25 1HB LEU 25 16.725 13.924 -0.142 178 HG LEU 25 HG LEU 25 17.567 16.802 0.229 179 1HD1 LEU 25 1HD1 LEU 25 19.379 15.234 -0.214 180 2HD1 LEU 25 2HD1 LEU 25 19.111 16.300 -1.591 181 3HD1 LEU 25 3HD1 LEU 25 18.523 14.637 -1.637 182 1HD2 LEU 25 1HD2 LEU 25 16.152 15.532 -2.120 183 2HD2 LEU 25 2HD2 LEU 25 16.852 17.150 -2.099 184 3HD2 LEU 25 3HD2 LEU 25 15.494 16.766 -1.045 185 H GLY 26 H GLY 26 15.116 14.534 3.491 186 1HA GLY 26 2HA GLY 26 13.673 13.043 4.591 187 2HA GLY 26 1HA GLY 26 13.340 12.259 3.061 188 H HIS 27 H HIS 27 14.462 10.399 2.533 189 HA HIS 27 HA HIS 27 16.674 9.459 4.151 190 1HB HIS 27 2HB HIS 27 15.119 7.477 4.962 191 2HB HIS 27 1HB HIS 27 15.157 8.999 5.854 192 HD1 HIS 27 HD1 HIS 27 13.116 7.492 3.005 193 HD2 HIS 27 HD2 HIS 27 12.700 10.054 6.246 194 HE1 HIS 27 HE1 HIS 27 10.704 8.184 3.011 195 HE2 HIS 27 HE2 HIS 27 10.573 9.949 4.785 196 HA PRO 28 HA PRO 28 16.806 7.484 0.034 197 1HB PRO 28 2HB PRO 28 19.361 6.463 1.175 198 2HB PRO 28 1HB PRO 28 19.056 7.259 -0.373 199 1HG PRO 28 2HG PRO 28 20.249 8.572 1.618 200 2HG PRO 28 1HG PRO 28 19.074 9.385 0.566 201 1HD PRO 28 2HD PRO 28 18.721 8.350 3.356 202 2HD PRO 28 1HD PRO 28 18.090 9.836 2.614 203 H ARG 29 H ARG 29 15.104 6.006 0.529 204 HA ARG 29 HA ARG 29 14.334 3.939 0.297 205 1HB ARG 29 2HB ARG 29 16.296 3.076 -0.657 206 2HB ARG 29 1HB ARG 29 17.188 3.183 0.846 207 1HG ARG 29 2HG ARG 29 14.842 1.332 0.601 208 2HG ARG 29 1HG ARG 29 16.426 0.874 -0.011 209 1HD ARG 29 2HD ARG 29 17.240 1.640 2.349 210 2HD ARG 29 1HD ARG 29 15.558 1.402 2.791 211 HE ARG 29 HE ARG 29 15.800 -0.936 2.229 212 1HH1 ARG 29 1HH1 ARG 29 18.746 0.848 2.272 213 2HH1 ARG 29 2HH1 ARG 29 19.709 -0.541 2.641 214 1HH2 ARG 29 1HH2 ARG 29 17.064 -2.726 2.694 215 2HH2 ARG 29 2HH2 ARG 29 18.771 -2.522 2.894 216 H VAL 30 H VAL 30 12.877 4.118 1.783 217 HA VAL 30 HA VAL 30 13.408 2.561 4.236 218 HB VAL 30 HB VAL 30 12.986 4.964 4.832 219 1HG1 VAL 30 1HG1 VAL 30 10.715 5.866 4.643 220 2HG1 VAL 30 2HG1 VAL 30 10.232 4.450 3.711 221 3HG1 VAL 30 3HG1 VAL 30 11.434 5.565 3.061 222 1HG2 VAL 30 1HG2 VAL 30 12.515 3.178 6.429 223 2HG2 VAL 30 2HG2 VAL 30 10.885 3.007 5.777 224 3HG2 VAL 30 3HG2 VAL 30 11.354 4.494 6.600 225 H TRP 31 H TRP 31 12.017 0.855 4.553 226 HA TRP 31 HA TRP 31 10.053 0.411 2.410 227 1HB TRP 31 2HB TRP 31 11.513 -1.497 4.236 228 2HB TRP 31 1HB TRP 31 10.180 -2.006 3.202 229 HD1 TRP 31 HD1 TRP 31 13.718 -0.444 2.867 230 HE1 TRP 31 HE1 TRP 31 14.687 -1.163 0.587 231 HE3 TRP 31 HE3 TRP 31 9.653 -2.916 0.995 232 HZ2 TRP 31 HZ2 TRP 31 13.839 -2.589 -1.691 233 HZ3 TRP 31 HZ3 TRP 31 9.813 -3.929 -1.240 234 HH2 TRP 31 HH2 TRP 31 11.865 -3.768 -2.556 235 H LEU 32 H LEU 32 7.939 0.260 2.757 236 HA LEU 32 HA LEU 32 6.937 0.123 5.531 237 1HB LEU 32 2HB LEU 32 5.652 1.402 3.108 238 2HB LEU 32 1HB LEU 32 4.886 1.241 4.676 239 HG LEU 32 HG LEU 32 6.818 2.645 5.602 240 1HD1 LEU 32 1HD1 LEU 32 7.931 4.137 4.015 241 2HD1 LEU 32 2HD1 LEU 32 7.192 3.265 2.670 242 3HD1 LEU 32 3HD1 LEU 32 8.351 2.449 3.721 243 1HD2 LEU 32 1HD2 LEU 32 5.725 4.728 4.985 244 2HD2 LEU 32 2HD2 LEU 32 4.533 3.471 5.321 245 3HD2 LEU 32 3HD2 LEU 32 4.898 3.920 3.653 246 H GLN 33 H GLN 33 4.841 -0.962 5.810 247 HA GLN 33 HA GLN 33 4.384 -3.113 3.829 248 1HB GLN 33 2HB GLN 33 5.358 -3.926 5.960 249 2HB GLN 33 1HB GLN 33 4.001 -3.231 6.834 250 1HG GLN 33 2HG GLN 33 3.615 -5.569 6.619 251 2HG GLN 33 1HG GLN 33 2.486 -4.737 5.555 252 1HE2 GLN 33 1HE2 GLN 33 5.887 -5.224 4.805 253 2HE2 GLN 33 2HE2 GLN 33 5.620 -6.333 3.512 254 H ILE 34 H ILE 34 2.401 -3.102 2.910 255 HA ILE 34 HA ILE 34 0.409 -1.204 3.771 256 HB ILE 34 HB ILE 34 0.335 -3.263 1.555 257 1HG1 ILE 34 2HG1 ILE 34 0.800 -0.267 1.468 258 2HG1 ILE 34 1HG1 ILE 34 2.044 -1.492 1.261 259 1HG2 ILE 34 1HG2 ILE 34 -1.591 -1.995 0.682 260 2HG2 ILE 34 2HG2 ILE 34 -1.578 -0.992 2.132 261 3HG2 ILE 34 3HG2 ILE 34 -1.931 -2.718 2.254 262 1HD1 ILE 34 1HD1 ILE 34 0.901 -2.276 -0.764 263 2HD1 ILE 34 2HD1 ILE 34 1.386 -0.583 -0.870 264 3HD1 ILE 34 3HD1 ILE 34 -0.301 -1.002 -0.560 265 HA PRO 35 HA PRO 35 -2.033 -4.230 6.092 266 1HB PRO 35 2HB PRO 35 -3.944 -2.554 6.966 267 2HB PRO 35 1HB PRO 35 -2.303 -2.505 7.618 268 1HG PRO 35 2HG PRO 35 -3.599 -0.707 5.616 269 2HG PRO 35 1HG PRO 35 -2.493 -0.299 6.939 270 1HD PRO 35 2HD PRO 35 -1.757 -0.584 4.276 271 2HD PRO 35 1HD PRO 35 -0.646 -0.702 5.652 272 H GLU 36 H GLU 36 -3.239 -5.663 4.979 273 HA GLU 36 HA GLU 36 -4.565 -5.124 2.569 274 1HB GLU 36 2HB GLU 36 -3.746 -7.333 3.138 275 2HB GLU 36 1HB GLU 36 -4.878 -7.441 4.479 276 1HG GLU 36 2HG GLU 36 -6.750 -7.368 2.867 277 2HG GLU 36 1HG GLU 36 -5.576 -7.356 1.548 278 H ASP 37 H ASP 37 -5.807 -5.131 5.863 279 HA ASP 37 HA ASP 37 -8.560 -5.272 5.279 280 1HB ASP 37 2HB ASP 37 -8.858 -4.284 7.559 281 2HB ASP 37 1HB ASP 37 -7.791 -5.683 7.515 282 H THR 38 H THR 38 -6.332 -2.547 5.299 283 HA THR 38 HA THR 38 -8.482 -0.638 4.731 284 HB THR 38 HB THR 38 -6.831 1.097 4.796 285 HG1 THR 38 HG1 THR 38 -4.621 0.676 4.746 286 1HG2 THR 38 1HG2 THR 38 -5.746 0.772 6.971 287 2HG2 THR 38 2HG2 THR 38 -6.093 -0.956 6.890 288 3HG2 THR 38 3HG2 THR 38 -7.416 0.205 7.004 289 H GLY 39 H GLY 39 -5.574 -1.946 3.170 290 1HA GLY 39 2HA GLY 39 -5.462 -2.543 0.868 291 2HA GLY 39 1HA GLY 39 -6.771 -1.418 0.535 292 H TRP 40 H TRP 40 -4.607 0.056 2.618 293 HA TRP 40 HA TRP 40 -2.765 1.059 0.633 294 1HB TRP 40 2HB TRP 40 -3.571 3.407 0.726 295 2HB TRP 40 1HB TRP 40 -4.743 2.321 -0.011 296 HD1 TRP 40 HD1 TRP 40 -7.005 1.815 1.389 297 HE1 TRP 40 HE1 TRP 40 -8.157 3.122 3.285 298 HE3 TRP 40 HE3 TRP 40 -3.127 4.866 2.748 299 HZ2 TRP 40 HZ2 TRP 40 -7.506 5.183 5.108 300 HZ3 TRP 40 HZ3 TRP 40 -3.474 6.477 4.574 301 HH2 TRP 40 HH2 TRP 40 -5.620 6.631 5.728 302 H VAL 41 H VAL 41 -1.120 2.409 1.502 303 HA VAL 41 HA VAL 41 -1.170 2.819 4.431 304 HB VAL 41 HB VAL 41 0.255 0.844 3.839 305 1HG1 VAL 41 1HG1 VAL 41 2.400 1.185 2.721 306 2HG1 VAL 41 2HG1 VAL 41 2.003 2.882 2.449 307 3HG1 VAL 41 3HG1 VAL 41 1.060 1.619 1.658 308 1HG2 VAL 41 1HG2 VAL 41 2.186 1.507 5.200 309 2HG2 VAL 41 2HG2 VAL 41 0.681 2.121 5.883 310 3HG2 VAL 41 3HG2 VAL 41 1.753 3.204 4.996 311 H GLU 42 H GLU 42 0.006 4.651 5.191 312 HA GLU 42 HA GLU 42 0.816 6.554 3.079 313 1HB GLU 42 2HB GLU 42 0.093 8.387 4.487 314 2HB GLU 42 1HB GLU 42 -1.235 7.262 4.271 315 1HG GLU 42 2HG GLU 42 0.518 7.332 6.722 316 2HG GLU 42 1HG GLU 42 -0.991 8.219 6.569 317 H CYS 43 H CYS 43 2.827 7.387 3.156 318 HA CYS 43 HA CYS 43 4.664 6.364 5.151 319 1HB CYS 43 2HB CYS 43 5.368 6.411 2.820 320 2HB CYS 43 1HB CYS 43 5.151 8.158 2.765 321 HG CYS 43 HG CYS 43 7.553 6.407 4.450 322 HA PRO 44 HA PRO 44 3.920 9.960 7.791 323 1HB PRO 44 2HB PRO 44 6.203 8.768 9.289 324 2HB PRO 44 1HB PRO 44 4.593 9.222 9.862 325 1HG PRO 44 2HG PRO 44 5.251 6.660 9.527 326 2HG PRO 44 1HG PRO 44 3.627 7.245 9.114 327 1HD PRO 44 2HD PRO 44 5.933 6.613 7.303 328 2HD PRO 44 1HD PRO 44 4.202 6.284 7.081 329 H TYR 45 H TYR 45 7.008 8.990 6.428 330 HA TYR 45 HA TYR 45 8.095 11.691 6.939 331 1HB TYR 45 2HB TYR 45 9.603 9.118 6.421 332 2HB TYR 45 1HB TYR 45 10.325 10.687 6.757 333 HD1 TYR 45 HD2 TYR 45 9.632 11.795 9.021 334 HD2 TYR 45 HD1 TYR 45 9.220 7.641 8.177 335 HE1 TYR 45 HE2 TYR 45 9.550 11.316 11.432 336 HE2 TYR 45 HE1 TYR 45 9.140 7.152 10.579 337 HH TYR 45 HH TYR 45 8.635 9.525 12.922 338 H CYS 46 H CYS 46 6.474 10.438 4.581 339 HA CYS 46 HA CYS 46 7.945 11.988 2.577 340 1HB CYS 46 2HB CYS 46 8.590 9.595 2.272 341 2HB CYS 46 1HB CYS 46 6.899 9.215 1.968 342 HG CYS 46 HG CYS 46 6.812 10.970 -0.306 343 H ASP 47 H ASP 47 5.037 11.213 4.049 344 HA ASP 47 HA ASP 47 2.869 11.761 3.745 345 1HB ASP 47 2HB ASP 47 4.207 13.922 2.120 346 2HB ASP 47 1HB ASP 47 2.483 13.920 2.480 347 H CYS 48 H CYS 48 4.053 9.852 1.769 348 HA CYS 48 HA CYS 48 2.280 10.287 -0.540 349 1HB CYS 48 2HB CYS 48 4.597 8.367 -0.203 350 2HB CYS 48 1HB CYS 48 3.621 8.531 -1.659 351 HG CYS 48 HG CYS 48 4.769 11.485 -0.796 352 H LYS 49 H LYS 49 0.660 8.903 -1.064 353 HA LYS 49 HA LYS 49 -0.005 6.783 0.887 354 1HB LYS 49 2HB LYS 49 -1.602 8.618 0.807 355 2HB LYS 49 1HB LYS 49 -1.762 8.447 -0.933 356 1HG LYS 49 2HG LYS 49 -2.809 6.258 -0.637 357 2HG LYS 49 1HG LYS 49 -2.618 6.401 1.115 358 1HD LYS 49 2HD LYS 49 -4.095 8.311 1.175 359 2HD LYS 49 1HD LYS 49 -4.170 8.360 -0.586 360 1HE LYS 49 2HE LYS 49 -5.298 6.183 -0.593 361 2HE LYS 49 1HE LYS 49 -5.231 6.141 1.169 362 1HZ LYS 49 1HZ LYS 49 -7.385 6.912 0.250 363 2HZ LYS 49 2HZ LYS 49 -6.597 8.266 -0.386 364 3HZ LYS 49 3HZ LYS 49 -6.653 8.033 1.289 365 H TYR 50 H TYR 50 0.125 4.713 0.186 366 HA TYR 50 HA TYR 50 0.067 4.219 -2.730 367 1HB TYR 50 2HB TYR 50 1.619 2.740 -0.596 368 2HB TYR 50 1HB TYR 50 1.566 2.293 -2.298 369 HD1 TYR 50 HD2 TYR 50 2.737 3.627 -3.976 370 HD2 TYR 50 HD1 TYR 50 2.892 4.671 0.149 371 HE1 TYR 50 HE2 TYR 50 4.630 5.126 -4.431 372 HE2 TYR 50 HE1 TYR 50 4.781 6.176 -0.300 373 HH TYR 50 HH TYR 50 6.541 6.482 -1.954 374 H VAL 51 H VAL 51 -1.515 2.971 -3.467 375 HA VAL 51 HA VAL 51 -3.083 1.318 -1.610 376 HB VAL 51 HB VAL 51 -3.583 2.212 -4.453 377 1HG1 VAL 51 1HG1 VAL 51 -4.366 -0.083 -4.335 378 2HG1 VAL 51 2HG1 VAL 51 -5.749 1.011 -4.332 379 3HG1 VAL 51 3HG1 VAL 51 -5.222 0.253 -2.829 380 1HG2 VAL 51 1HG2 VAL 51 -5.545 3.293 -3.456 381 2HG2 VAL 51 2HG2 VAL 51 -4.054 3.835 -2.685 382 3HG2 VAL 51 3HG2 VAL 51 -5.093 2.664 -1.871 383 H LEU 52 H LEU 52 -3.218 -0.875 -1.690 384 HA LEU 52 HA LEU 52 -1.247 -2.328 -3.256 385 1HB LEU 52 2HB LEU 52 -1.499 -2.887 -0.911 386 2HB LEU 52 1HB LEU 52 -3.207 -3.217 -1.132 387 HG LEU 52 HG LEU 52 -2.666 -5.164 -2.529 388 1HD1 LEU 52 1HD1 LEU 52 0.221 -4.507 -1.910 389 2HD1 LEU 52 2HD1 LEU 52 -0.559 -4.381 -3.488 390 3HD1 LEU 52 3HD1 LEU 52 -0.356 -5.959 -2.729 391 1HD2 LEU 52 1HD2 LEU 52 -1.269 -5.131 0.151 392 2HD2 LEU 52 2HD2 LEU 52 -1.690 -6.585 -0.755 393 3HD2 LEU 52 3HD2 LEU 52 -2.962 -5.522 -0.153 394 H LYS 53 H LYS 53 -1.699 -3.118 -5.208 395 HA LYS 53 HA LYS 53 -4.306 -3.224 -6.314 396 1HB LYS 53 2HB LYS 53 -2.271 -2.893 -7.664 397 2HB LYS 53 1HB LYS 53 -1.761 -4.535 -7.297 398 1HG LYS 53 2HG LYS 53 -3.699 -5.424 -8.470 399 2HG LYS 53 1HG LYS 53 -4.269 -3.785 -8.794 400 1HD LYS 53 2HD LYS 53 -1.661 -4.958 -9.774 401 2HD LYS 53 1HD LYS 53 -3.130 -4.780 -10.737 402 1HE LYS 53 2HE LYS 53 -3.021 -2.374 -10.546 403 2HE LYS 53 1HE LYS 53 -1.655 -2.486 -9.436 404 1HZ LYS 53 1HZ LYS 53 -0.978 -1.942 -11.706 405 2HZ LYS 53 2HZ LYS 53 -1.626 -3.402 -12.260 406 3HZ LYS 53 3HZ LYS 53 -0.315 -3.412 -11.191 407 H GLY 54 H GLY 54 -5.834 -4.705 -6.045 408 1HA GLY 54 2HA GLY 54 -6.433 -7.110 -6.105 409 2HA GLY 54 1HA GLY 54 -5.066 -7.385 -5.034 410 H SER 55 H SER 55 -5.665 -4.926 -3.490 411 HA SER 55 HA SER 55 -7.577 -6.075 -1.648 412 1HB SER 55 2HB SER 55 -6.052 -3.456 -1.554 413 2HB SER 55 1HB SER 55 -7.032 -4.100 -0.239 414 HG SER 55 HG SER 55 -5.600 -5.728 0.053 415 H LYS 56 H LYS 56 -9.278 -4.574 -0.650 416 HA LYS 56 HA LYS 56 -11.218 -4.032 -2.587 417 1HB LYS 56 2HB LYS 56 -12.559 -3.088 -0.795 418 2HB LYS 56 1HB LYS 56 -11.746 -4.547 -0.246 419 1HG LYS 56 2HG LYS 56 -10.069 -3.181 0.907 420 2HG LYS 56 1HG LYS 56 -10.888 -1.716 0.350 421 1HD LYS 56 2HD LYS 56 -12.926 -2.444 1.556 422 2HD LYS 56 1HD LYS 56 -12.036 -3.841 2.167 423 1HE LYS 56 2HE LYS 56 -10.459 -2.338 3.292 424 2HE LYS 56 1HE LYS 56 -11.343 -0.944 2.670 425 1HZ LYS 56 1HZ LYS 56 -12.000 -1.386 4.921 426 2HZ LYS 56 2HZ LYS 56 -12.386 -2.992 4.546 427 3HZ LYS 56 3HZ LYS 56 -13.302 -1.728 3.893 428 H ALA 57 H ALA 57 -8.746 -1.920 -1.310 429 HA ALA 57 HA ALA 57 -9.861 0.562 -2.109 430 1HB ALA 57 1HB ALA 57 -8.009 0.412 -0.528 431 2HB ALA 57 2HB ALA 57 -7.575 1.430 -1.901 432 3HB ALA 57 3HB ALA 57 -6.959 -0.220 -1.796 433 H ASP 58 H ASP 58 -8.001 -1.877 -3.800 434 HA ASP 58 HA ASP 58 -7.575 -0.349 -6.197 435 1HB ASP 58 2HB ASP 58 -6.025 -2.110 -5.541 436 2HB ASP 58 1HB ASP 58 -7.312 -3.306 -5.580 437 H ALA 59 H ALA 59 -10.314 -1.718 -4.896 438 HA ALA 59 HA ALA 59 -11.472 -2.885 -7.261 439 1HB ALA 59 1HB ALA 59 -13.464 -3.191 -5.898 440 2HB ALA 59 2HB ALA 59 -12.778 -2.162 -4.638 441 3HB ALA 59 3HB ALA 59 -12.022 -3.708 -5.025 442 H LEU 60 H LEU 60 -10.677 -0.109 -7.632 443 HA LEU 60 HA LEU 60 -12.915 1.610 -7.703 444 1HB LEU 60 2HB LEU 60 -11.584 2.796 -9.540 445 2HB LEU 60 1HB LEU 60 -10.851 2.670 -7.955 446 HG LEU 60 HG LEU 60 -9.532 0.681 -8.849 447 1HD1 LEU 60 1HD1 LEU 60 -10.889 0.160 -10.795 448 2HD1 LEU 60 2HD1 LEU 60 -9.237 0.544 -11.277 449 3HD1 LEU 60 3HD1 LEU 60 -10.521 1.734 -11.500 450 1HD2 LEU 60 1HD2 LEU 60 -8.541 2.894 -8.519 451 2HD2 LEU 60 2HD2 LEU 60 -9.057 3.373 -10.137 452 3HD2 LEU 60 3HD2 LEU 60 -7.863 2.091 -9.932 453 H GLU 61 H GLU 61 -13.908 2.430 -9.821 454 HA GLU 61 HA GLU 61 -15.548 2.008 -11.325 455 1HB GLU 61 2HB GLU 61 -14.890 0.975 -13.408 456 2HB GLU 61 1HB GLU 61 -13.567 1.958 -12.805 457 1HG GLU 61 2HG GLU 61 -12.318 0.041 -12.165 458 2HG GLU 61 1HG GLU 61 -13.697 -1.025 -12.421 459 H HIS 62 H HIS 62 -17.400 0.938 -11.097 460 HA HIS 62 HA HIS 62 -17.417 -1.785 -10.103 461 1HB HIS 62 2HB HIS 62 -19.066 0.036 -9.405 462 2HB HIS 62 1HB HIS 62 -19.835 -0.186 -10.975 463 HD1 HIS 62 HD1 HIS 62 -21.006 -2.501 -11.393 464 HD2 HIS 62 HD2 HIS 62 -19.625 -1.931 -7.517 465 HE1 HIS 62 HE1 HIS 62 -22.090 -4.299 -10.023 466 HE2 HIS 62 HE2 HIS 62 -21.376 -3.831 -7.663 467 H HIS 63 H HIS 63 -16.178 -1.608 -12.589 468 HA HIS 63 HA HIS 63 -18.074 -2.630 -14.571 469 1HB HIS 63 2HB HIS 63 -16.432 -0.864 -15.199 470 2HB HIS 63 1HB HIS 63 -15.124 -1.983 -14.844 471 HD1 HIS 63 HD1 HIS 63 -14.275 -3.244 -16.790 472 HD2 HIS 63 HD2 HIS 63 -18.167 -1.923 -17.397 473 HE1 HIS 63 HE1 HIS 63 -14.826 -3.850 -19.157 474 HE2 HIS 63 HE2 HIS 63 -17.234 -3.190 -19.453 475 H HIS 64 H HIS 64 -16.743 -3.983 -12.071 476 HA HIS 64 HA HIS 64 -16.210 -6.076 -11.406 477 1HB HIS 64 2HB HIS 64 -16.751 -6.888 -14.272 478 2HB HIS 64 1HB HIS 64 -16.538 -7.998 -12.919 479 HD1 HIS 64 HD1 HIS 64 -18.995 -5.746 -14.524 480 HD2 HIS 64 HD2 HIS 64 -18.735 -8.069 -11.096 481 HE1 HIS 64 HE1 HIS 64 -21.320 -5.827 -13.603 482 HE2 HIS 64 HE2 HIS 64 -21.171 -7.357 -11.612 483 H HIS 65 H HIS 65 -14.307 -7.095 -11.014 484 HA HIS 65 HA HIS 65 -12.024 -6.228 -12.655 485 1HB HIS 65 2HB HIS 65 -12.258 -7.049 -9.765 486 2HB HIS 65 1HB HIS 65 -10.696 -6.972 -10.574 487 HD1 HIS 65 HD1 HIS 65 -9.596 -4.731 -10.671 488 HD2 HIS 65 HD2 HIS 65 -13.622 -4.472 -9.686 489 HE1 HIS 65 HE1 HIS 65 -9.991 -2.328 -10.089 490 HE2 HIS 65 HE2 HIS 65 -12.459 -2.172 -9.680 491 H HIS 66 H HIS 66 -10.053 -7.844 -12.262 492 HA HIS 66 HA HIS 66 -10.722 -10.171 -13.776 493 1HB HIS 66 2HB HIS 66 -8.106 -9.472 -12.413 494 2HB HIS 66 1HB HIS 66 -8.327 -10.671 -13.686 495 HD1 HIS 66 HD1 HIS 66 -6.859 -7.595 -13.435 496 HD2 HIS 66 HD2 HIS 66 -9.868 -8.984 -15.941 497 HE1 HIS 66 HE1 HIS 66 -6.856 -6.050 -15.405 498 HE2 HIS 66 HE2 HIS 66 -8.804 -6.792 -16.804 499 H HIS 67 H HIS 67 -12.048 -11.512 -12.638 500 HA HIS 67 HA HIS 67 -11.334 -12.362 -9.940 501 1HB HIS 67 2HB HIS 67 -13.576 -13.565 -10.069 502 2HB HIS 67 1HB HIS 67 -13.629 -11.809 -10.148 503 HD1 HIS 67 HD1 HIS 67 -14.304 -10.734 -12.418 504 HD2 HIS 67 HD2 HIS 67 -14.471 -14.889 -12.375 505 HE1 HIS 67 HE1 HIS 67 -15.559 -11.383 -14.488 506 HE2 HIS 67 HE2 HIS 67 -15.459 -13.890 -14.543 Start of MODEL 7 1 1H MET 1 1H MET 1 -7.551 26.507 1.267 2 2H MET 1 2H MET 1 -8.762 25.549 1.957 3 3H MET 1 3H MET 1 -9.043 26.342 0.491 4 HA MET 1 HA MET 1 -8.646 23.980 0.170 5 1HB MET 1 2HB MET 1 -6.901 24.203 -1.568 6 2HB MET 1 1HB MET 1 -8.075 25.511 -1.631 7 1HG MET 1 2HG MET 1 -6.504 26.996 -0.511 8 2HG MET 1 1HG MET 1 -5.336 25.684 -0.382 9 1HE MET 1 1HE MET 1 -7.705 26.451 -3.447 10 2HE MET 1 2HE MET 1 -6.686 27.533 -4.398 11 3HE MET 1 3HE MET 1 -7.295 28.050 -2.824 12 H THR 2 H THR 2 -7.329 22.162 0.364 13 HA THR 2 HA THR 2 -4.921 22.423 2.072 14 HB THR 2 HB THR 2 -6.438 19.826 1.799 15 HG1 THR 2 HG1 THR 2 -6.992 21.824 3.774 16 1HG2 THR 2 1HG2 THR 2 -4.771 20.993 4.042 17 2HG2 THR 2 2HG2 THR 2 -4.224 19.794 2.872 18 3HG2 THR 2 3HG2 THR 2 -5.499 19.388 4.020 19 H ILE 3 H ILE 3 -5.595 22.262 -0.999 20 HA ILE 3 HA ILE 3 -4.605 21.518 -2.893 21 HB ILE 3 HB ILE 3 -2.598 20.166 -1.076 22 1HG1 ILE 3 2HG1 ILE 3 -2.573 22.610 -0.882 23 2HG1 ILE 3 1HG1 ILE 3 -1.119 22.046 -1.696 24 1HG2 ILE 3 1HG2 ILE 3 -2.643 19.037 -3.223 25 2HG2 ILE 3 2HG2 ILE 3 -1.170 19.999 -3.089 26 3HG2 ILE 3 3HG2 ILE 3 -2.517 20.579 -4.070 27 1HD1 ILE 3 1HD1 ILE 3 -3.531 23.283 -3.013 28 2HD1 ILE 3 2HD1 ILE 3 -2.107 22.675 -3.858 29 3HD1 ILE 3 3HD1 ILE 3 -1.962 24.043 -2.755 30 H GLN 4 H GLN 4 -4.891 19.026 -0.401 31 HA GLN 4 HA GLN 4 -5.872 17.006 -0.319 32 1HB GLN 4 2HB GLN 4 -8.028 16.784 -1.288 33 2HB GLN 4 1HB GLN 4 -7.824 18.483 -0.896 34 1HG GLN 4 2HG GLN 4 -7.305 18.932 -3.275 35 2HG GLN 4 1HG GLN 4 -7.606 17.234 -3.632 36 1HE2 GLN 4 1HE2 GLN 4 -9.048 20.275 -2.786 37 2HE2 GLN 4 2HE2 GLN 4 -10.679 19.813 -3.108 38 H ALA 5 H ALA 5 -3.607 17.295 -2.225 39 HA ALA 5 HA ALA 5 -4.183 14.954 -3.939 40 1HB ALA 5 1HB ALA 5 -3.700 16.965 -5.253 41 2HB ALA 5 2HB ALA 5 -2.441 15.750 -5.461 42 3HB ALA 5 3HB ALA 5 -2.154 17.144 -4.419 43 HA PRO 6 HA PRO 6 -1.025 13.653 -0.847 44 1HB PRO 6 2HB PRO 6 -2.214 11.448 0.065 45 2HB PRO 6 1HB PRO 6 -2.825 13.051 0.503 46 1HG PRO 6 2HG PRO 6 -3.863 11.119 -1.535 47 2HG PRO 6 1HG PRO 6 -4.763 12.139 -0.400 48 1HD PRO 6 2HD PRO 6 -4.284 12.740 -3.084 49 2HD PRO 6 1HD PRO 6 -4.765 13.911 -1.839 50 H GLU 7 H GLU 7 -1.027 13.034 -3.773 51 HA GLU 7 HA GLU 7 -0.042 11.656 -5.283 52 1HB GLU 7 2HB GLU 7 1.950 12.312 -4.116 53 2HB GLU 7 1HB GLU 7 1.681 11.109 -2.861 54 1HG GLU 7 2HG GLU 7 2.161 9.317 -4.365 55 2HG GLU 7 1HG GLU 7 2.165 10.404 -5.749 56 H THR 8 H THR 8 -1.373 10.085 -5.991 57 HA THR 8 HA THR 8 -1.851 7.661 -4.453 58 HB THR 8 HB THR 8 -2.676 8.351 -7.292 59 HG1 THR 8 HG1 THR 8 -4.665 8.868 -6.392 60 1HG2 THR 8 1HG2 THR 8 -3.614 6.109 -5.484 61 2HG2 THR 8 2HG2 THR 8 -2.620 5.928 -6.929 62 3HG2 THR 8 3HG2 THR 8 -4.281 6.499 -7.071 63 H LYS 9 H LYS 9 -0.319 6.077 -4.419 64 HA LYS 9 HA LYS 9 1.071 5.468 -6.958 65 1HB LYS 9 2HB LYS 9 2.156 5.586 -4.160 66 2HB LYS 9 1HB LYS 9 2.881 4.483 -5.323 67 1HG LYS 9 2HG LYS 9 3.427 6.303 -6.801 68 2HG LYS 9 1HG LYS 9 2.556 7.447 -5.779 69 1HD LYS 9 2HD LYS 9 4.165 7.210 -4.015 70 2HD LYS 9 1HD LYS 9 4.950 5.859 -4.834 71 1HE LYS 9 2HE LYS 9 5.893 7.253 -6.476 72 2HE LYS 9 1HE LYS 9 4.782 8.574 -6.121 73 1HZ LYS 9 1HZ LYS 9 7.008 9.018 -5.290 74 2HZ LYS 9 2HZ LYS 9 6.958 7.631 -4.327 75 3HZ LYS 9 3HZ LYS 9 5.898 8.917 -4.020 76 H ILE 10 H ILE 10 -0.141 3.832 -7.709 77 HA ILE 10 HA ILE 10 -1.050 1.690 -5.968 78 HB ILE 10 HB ILE 10 -1.369 1.992 -8.966 79 1HG1 ILE 10 2HG1 ILE 10 -3.310 2.636 -6.718 80 2HG1 ILE 10 1HG1 ILE 10 -2.468 3.820 -7.714 81 1HG2 ILE 10 1HG2 ILE 10 -1.576 -0.326 -8.257 82 2HG2 ILE 10 2HG2 ILE 10 -3.157 0.308 -8.712 83 3HG2 ILE 10 3HG2 ILE 10 -2.736 0.134 -7.009 84 1HD1 ILE 10 1HD1 ILE 10 -4.493 1.815 -8.690 85 2HD1 ILE 10 2HD1 ILE 10 -3.660 3.013 -9.683 86 3HD1 ILE 10 3HD1 ILE 10 -4.775 3.536 -8.421 87 H VAL 11 H VAL 11 -0.051 -0.190 -5.682 88 HA VAL 11 HA VAL 11 2.093 -1.010 -7.550 89 HB VAL 11 HB VAL 11 3.300 -1.970 -5.605 90 1HG1 VAL 11 1HG1 VAL 11 3.946 0.224 -6.437 91 2HG1 VAL 11 2HG1 VAL 11 4.114 0.167 -4.681 92 3HG1 VAL 11 3HG1 VAL 11 2.736 0.994 -5.412 93 1HG2 VAL 11 1HG2 VAL 11 1.365 -2.259 -4.120 94 2HG2 VAL 11 2HG2 VAL 11 1.231 -0.508 -3.952 95 3HG2 VAL 11 3HG2 VAL 11 2.654 -1.347 -3.333 96 H ASP 12 H ASP 12 2.587 -3.363 -7.464 97 HA ASP 12 HA ASP 12 0.121 -4.911 -7.357 98 1HB ASP 12 2HB ASP 12 1.338 -6.622 -8.562 99 2HB ASP 12 1HB ASP 12 1.645 -5.064 -9.319 100 H LYS 13 H LYS 13 2.890 -4.403 -5.405 101 HA LYS 13 HA LYS 13 2.126 -6.656 -3.683 102 1HB LYS 13 2HB LYS 13 4.675 -6.818 -3.170 103 2HB LYS 13 1HB LYS 13 4.032 -7.578 -4.618 104 1HG LYS 13 2HG LYS 13 4.734 -5.594 -5.926 105 2HG LYS 13 1HG LYS 13 5.473 -4.933 -4.465 106 1HD LYS 13 2HD LYS 13 7.076 -6.677 -4.369 107 2HD LYS 13 1HD LYS 13 6.200 -7.650 -5.554 108 1HE LYS 13 2HE LYS 13 7.513 -4.990 -6.137 109 2HE LYS 13 1HE LYS 13 8.233 -6.563 -6.477 110 1HZ LYS 13 1HZ LYS 13 6.364 -7.048 -7.939 111 2HZ LYS 13 2HZ LYS 13 7.190 -5.666 -8.441 112 3HZ LYS 13 3HZ LYS 13 5.705 -5.518 -7.642 113 H SER 14 H SER 14 2.604 -6.410 -1.437 114 HA SER 14 HA SER 14 1.732 -3.836 -0.622 115 1HB SER 14 2HB SER 14 1.928 -4.838 1.718 116 2HB SER 14 1HB SER 14 0.841 -5.632 0.595 117 HG SER 14 HG SER 14 2.061 -7.207 1.554 118 H ARG 15 H ARG 15 4.946 -5.326 -0.448 119 HA ARG 15 HA ARG 15 5.928 -3.349 1.396 120 1HB ARG 15 2HB ARG 15 7.277 -5.454 -0.276 121 2HB ARG 15 1HB ARG 15 8.218 -4.249 0.597 122 1HG ARG 15 2HG ARG 15 7.148 -4.959 2.699 123 2HG ARG 15 1HG ARG 15 6.270 -6.206 1.813 124 1HD ARG 15 2HD ARG 15 8.274 -7.370 1.293 125 2HD ARG 15 1HD ARG 15 9.277 -6.020 1.823 126 HE ARG 15 HE ARG 15 7.762 -6.830 4.010 127 1HH1 ARG 15 1HH1 ARG 15 10.223 -8.131 1.976 128 2HH1 ARG 15 2HH1 ARG 15 10.881 -9.121 3.229 129 1HH2 ARG 15 1HH2 ARG 15 8.636 -8.075 5.611 130 2HH2 ARG 15 2HH2 ARG 15 9.999 -9.083 5.267 131 H VAL 16 H VAL 16 5.883 -1.295 0.805 132 HA VAL 16 HA VAL 16 6.977 -0.529 -1.838 133 HB VAL 16 HB VAL 16 4.996 1.052 -0.181 134 1HG1 VAL 16 1HG1 VAL 16 5.936 1.420 -3.033 135 2HG1 VAL 16 2HG1 VAL 16 6.380 2.428 -1.656 136 3HG1 VAL 16 3HG1 VAL 16 4.709 2.390 -2.215 137 1HG2 VAL 16 1HG2 VAL 16 3.304 0.381 -1.827 138 2HG2 VAL 16 2HG2 VAL 16 3.950 -1.006 -0.952 139 3HG2 VAL 16 3HG2 VAL 16 4.480 -0.683 -2.603 140 H ALA 17 H ALA 17 8.891 0.514 -1.730 141 HA ALA 17 HA ALA 17 9.834 1.693 0.738 142 1HB ALA 17 1HB ALA 17 11.874 2.183 -0.510 143 2HB ALA 17 2HB ALA 17 11.082 1.709 -2.014 144 3HB ALA 17 3HB ALA 17 11.375 0.508 -0.757 145 H CYS 18 H CYS 18 9.012 3.637 1.355 146 HA CYS 18 HA CYS 18 7.891 5.532 -0.437 147 1HB CYS 18 2HB CYS 18 7.680 7.016 1.454 148 2HB CYS 18 1HB CYS 18 7.280 5.385 1.978 149 HG CYS 18 HG CYS 18 10.488 6.003 2.490 150 H ASP 19 H ASP 19 9.102 6.436 -1.960 151 HA ASP 19 HA ASP 19 11.873 6.932 -1.743 152 1HB ASP 19 2HB ASP 19 11.446 8.264 -3.913 153 2HB ASP 19 1HB ASP 19 11.116 6.535 -3.910 154 H GLY 20 H GLY 20 9.729 9.639 -2.673 155 1HA GLY 20 2HA GLY 20 9.757 11.210 -0.452 156 2HA GLY 20 1HA GLY 20 11.367 11.442 -1.109 157 H GLY 21 H GLY 21 9.937 13.654 -0.874 158 1HA GLY 21 2HA GLY 21 8.404 14.318 -3.207 159 2HA GLY 21 1HA GLY 21 9.050 15.452 -2.029 160 H GLU 22 H GLU 22 11.458 15.791 -2.165 161 HA GLU 22 HA GLU 22 12.839 15.230 -4.602 162 1HB GLU 22 2HB GLU 22 11.375 16.966 -5.469 163 2HB GLU 22 1HB GLU 22 11.815 18.043 -4.150 164 1HG GLU 22 2HG GLU 22 14.105 18.160 -4.997 165 2HG GLU 22 1HG GLU 22 13.681 17.054 -6.305 166 H GLY 23 H GLY 23 14.957 15.196 -4.162 167 1HA GLY 23 2HA GLY 23 16.879 15.257 -2.887 168 2HA GLY 23 1HA GLY 23 16.625 16.984 -3.035 169 H ALA 24 H ALA 24 15.905 18.154 -1.253 170 HA ALA 24 HA ALA 24 16.712 17.229 1.278 171 1HB ALA 24 1HB ALA 24 14.917 19.568 0.621 172 2HB ALA 24 2HB ALA 24 16.682 19.593 0.668 173 3HB ALA 24 3HB ALA 24 15.760 19.308 2.146 174 H LEU 25 H LEU 25 13.611 17.110 -0.299 175 HA LEU 25 HA LEU 25 12.245 16.264 2.149 176 1HB LEU 25 2HB LEU 25 11.158 16.766 -0.628 177 2HB LEU 25 1HB LEU 25 10.194 16.412 0.796 178 HG LEU 25 HG LEU 25 11.902 18.882 0.392 179 1HD1 LEU 25 1HD1 LEU 25 9.890 18.884 -0.994 180 2HD1 LEU 25 2HD1 LEU 25 9.793 20.092 0.287 181 3HD1 LEU 25 3HD1 LEU 25 8.898 18.577 0.431 182 1HD2 LEU 25 1HD2 LEU 25 10.088 18.120 2.687 183 2HD2 LEU 25 2HD2 LEU 25 10.881 19.681 2.476 184 3HD2 LEU 25 3HD2 LEU 25 11.848 18.232 2.737 185 H GLY 26 H GLY 26 14.260 14.599 0.581 186 1HA GLY 26 2HA GLY 26 12.738 12.319 -0.352 187 2HA GLY 26 1HA GLY 26 14.482 12.413 -0.167 188 H HIS 27 H HIS 27 13.489 10.076 0.585 189 HA HIS 27 HA HIS 27 13.459 10.222 3.538 190 1HB HIS 27 2HB HIS 27 11.937 8.150 1.942 191 2HB HIS 27 1HB HIS 27 11.841 8.459 3.673 192 HD1 HIS 27 HD1 HIS 27 11.511 11.592 3.461 193 HD2 HIS 27 HD2 HIS 27 9.337 8.788 1.292 194 HE1 HIS 27 HE1 HIS 27 9.416 12.765 2.754 195 HE2 HIS 27 HE2 HIS 27 8.231 11.129 1.270 196 HA PRO 28 HA PRO 28 16.986 7.577 3.209 197 1HB PRO 28 2HB PRO 28 17.238 6.778 5.767 198 2HB PRO 28 1HB PRO 28 17.476 8.463 5.290 199 1HG PRO 28 2HG PRO 28 15.052 7.169 6.508 200 2HG PRO 28 1HG PRO 28 15.837 8.701 6.944 201 1HD PRO 28 2HD PRO 28 13.622 8.562 5.356 202 2HD PRO 28 1HD PRO 28 14.836 9.851 5.213 203 H ARG 29 H ARG 29 14.828 6.170 2.133 204 HA ARG 29 HA ARG 29 14.153 4.173 1.550 205 1HB ARG 29 2HB ARG 29 16.634 3.816 1.434 206 2HB ARG 29 1HB ARG 29 16.525 3.067 3.023 207 1HG ARG 29 2HG ARG 29 16.467 1.361 1.336 208 2HG ARG 29 1HG ARG 29 14.892 1.449 2.112 209 1HD ARG 29 2HD ARG 29 14.305 1.370 -0.115 210 2HD ARG 29 1HD ARG 29 14.329 3.091 0.171 211 HE ARG 29 HE ARG 29 16.554 3.113 -0.876 212 1HH1 ARG 29 1HH1 ARG 29 14.501 0.419 -1.499 213 2HH1 ARG 29 2HH1 ARG 29 15.233 0.077 -3.025 214 1HH2 ARG 29 1HH2 ARG 29 17.483 2.650 -2.852 215 2HH2 ARG 29 2HH2 ARG 29 16.884 1.308 -3.771 216 H VAL 30 H VAL 30 12.350 4.291 2.721 217 HA VAL 30 HA VAL 30 12.213 2.542 5.105 218 HB VAL 30 HB VAL 30 10.320 4.809 4.419 219 1HG1 VAL 30 1HG1 VAL 30 9.232 2.997 5.642 220 2HG1 VAL 30 2HG1 VAL 30 9.397 4.426 6.660 221 3HG1 VAL 30 3HG1 VAL 30 10.491 3.058 6.877 222 1HG2 VAL 30 1HG2 VAL 30 12.488 4.672 6.520 223 2HG2 VAL 30 2HG2 VAL 30 11.307 5.971 6.352 224 3HG2 VAL 30 3HG2 VAL 30 12.493 5.689 5.078 225 H TRP 31 H TRP 31 11.342 0.624 4.611 226 HA TRP 31 HA TRP 31 9.567 0.353 2.304 227 1HB TRP 31 2HB TRP 31 10.881 -1.705 4.099 228 2HB TRP 31 1HB TRP 31 9.816 -2.109 2.757 229 HD1 TRP 31 HD1 TRP 31 13.302 -0.620 3.453 230 HE1 TRP 31 HE1 TRP 31 14.716 -0.835 1.309 231 HE3 TRP 31 HE3 TRP 31 9.688 -2.344 0.273 232 HZ2 TRP 31 HZ2 TRP 31 14.344 -1.637 -1.367 233 HZ3 TRP 31 HZ3 TRP 31 10.300 -2.815 -2.063 234 HH2 TRP 31 HH2 TRP 31 12.584 -2.467 -2.867 235 H LEU 32 H LEU 32 7.515 0.924 2.772 236 HA LEU 32 HA LEU 32 6.275 0.283 5.308 237 1HB LEU 32 2HB LEU 32 5.194 1.601 2.812 238 2HB LEU 32 1HB LEU 32 4.235 1.322 4.252 239 HG LEU 32 HG LEU 32 5.841 2.769 5.529 240 1HD1 LEU 32 1HD1 LEU 32 7.333 4.249 4.306 241 2HD1 LEU 32 2HD1 LEU 32 6.908 3.455 2.789 242 3HD1 LEU 32 3HD1 LEU 32 7.777 2.563 4.037 243 1HD2 LEU 32 1HD2 LEU 32 4.973 4.889 4.621 244 2HD2 LEU 32 2HD2 LEU 32 3.720 3.658 4.756 245 3HD2 LEU 32 3HD2 LEU 32 4.418 4.033 3.181 246 H GLN 33 H GLN 33 5.037 -1.429 5.752 247 HA GLN 33 HA GLN 33 4.354 -3.352 3.635 248 1HB GLN 33 2HB GLN 33 5.439 -4.117 5.747 249 2HB GLN 33 1HB GLN 33 4.057 -3.530 6.654 250 1HG GLN 33 2HG GLN 33 3.828 -5.877 6.433 251 2HG GLN 33 1HG GLN 33 2.631 -5.138 5.378 252 1HE2 GLN 33 1HE2 GLN 33 2.845 -5.353 3.178 253 2HE2 GLN 33 2HE2 GLN 33 3.947 -6.458 2.443 254 H ILE 34 H ILE 34 2.538 -2.809 2.585 255 HA ILE 34 HA ILE 34 0.429 -1.268 3.643 256 HB ILE 34 HB ILE 34 0.458 -3.082 1.225 257 1HG1 ILE 34 2HG1 ILE 34 0.760 -0.074 1.484 258 2HG1 ILE 34 1HG1 ILE 34 2.060 -1.204 1.131 259 1HG2 ILE 34 1HG2 ILE 34 -1.534 -1.850 0.471 260 2HG2 ILE 34 2HG2 ILE 34 -1.585 -1.004 2.018 261 3HG2 ILE 34 3HG2 ILE 34 -1.836 -2.750 1.957 262 1HD1 ILE 34 1HD1 ILE 34 -0.327 -0.671 -0.624 263 2HD1 ILE 34 2HD1 ILE 34 1.000 -1.778 -0.982 264 3HD1 ILE 34 3HD1 ILE 34 1.304 -0.046 -0.864 265 HA PRO 35 HA PRO 35 -1.668 -4.511 5.936 266 1HB PRO 35 2HB PRO 35 -3.718 -3.021 6.857 267 2HB PRO 35 1HB PRO 35 -2.073 -2.831 7.482 268 1HG PRO 35 2HG PRO 35 -3.511 -1.191 5.418 269 2HG PRO 35 1HG PRO 35 -2.553 -0.638 6.802 270 1HD PRO 35 2HD PRO 35 -1.554 -0.754 4.279 271 2HD PRO 35 1HD PRO 35 -0.544 -1.015 5.712 272 H GLU 36 H GLU 36 -2.797 -6.061 4.887 273 HA GLU 36 HA GLU 36 -4.354 -5.582 2.575 274 1HB GLU 36 2HB GLU 36 -3.171 -7.714 3.122 275 2HB GLU 36 1HB GLU 36 -4.394 -8.037 4.344 276 1HG GLU 36 2HG GLU 36 -6.115 -8.174 2.656 277 2HG GLU 36 1HG GLU 36 -4.971 -7.692 1.402 278 H ASP 37 H ASP 37 -5.151 -5.396 5.908 279 HA ASP 37 HA ASP 37 -7.941 -5.827 5.800 280 1HB ASP 37 2HB ASP 37 -6.639 -5.721 7.905 281 2HB ASP 37 1HB ASP 37 -6.374 -3.999 7.642 282 H THR 38 H THR 38 -5.999 -2.876 5.376 283 HA THR 38 HA THR 38 -8.396 -1.335 4.655 284 HB THR 38 HB THR 38 -7.021 0.644 4.755 285 HG1 THR 38 HG1 THR 38 -4.737 0.425 5.207 286 1HG2 THR 38 1HG2 THR 38 -7.769 -0.222 6.921 287 2HG2 THR 38 2HG2 THR 38 -6.196 0.561 7.069 288 3HG2 THR 38 3HG2 THR 38 -6.305 -1.199 7.044 289 H GLY 39 H GLY 39 -5.141 -1.949 3.335 290 1HA GLY 39 2HA GLY 39 -4.903 -2.773 1.061 291 2HA GLY 39 1HA GLY 39 -6.285 -1.791 0.611 292 H TRP 40 H TRP 40 -4.429 0.026 2.683 293 HA TRP 40 HA TRP 40 -2.532 1.015 0.724 294 1HB TRP 40 2HB TRP 40 -3.427 3.313 0.702 295 2HB TRP 40 1HB TRP 40 -4.589 2.172 0.034 296 HD1 TRP 40 HD1 TRP 40 -6.792 1.655 1.530 297 HE1 TRP 40 HE1 TRP 40 -7.960 3.040 3.356 298 HE3 TRP 40 HE3 TRP 40 -3.010 4.934 2.616 299 HZ2 TRP 40 HZ2 TRP 40 -7.363 5.234 5.031 300 HZ3 TRP 40 HZ3 TRP 40 -3.395 6.647 4.340 301 HH2 TRP 40 HH2 TRP 40 -5.529 6.793 5.523 302 H VAL 41 H VAL 41 -1.092 2.667 1.609 303 HA VAL 41 HA VAL 41 -1.277 3.111 4.507 304 HB VAL 41 HB VAL 41 0.208 1.155 4.211 305 1HG1 VAL 41 1HG1 VAL 41 2.376 1.373 3.113 306 2HG1 VAL 41 2HG1 VAL 41 1.984 3.025 2.633 307 3HG1 VAL 41 3HG1 VAL 41 1.064 1.672 1.972 308 1HG2 VAL 41 1HG2 VAL 41 2.119 2.007 5.506 309 2HG2 VAL 41 2HG2 VAL 41 0.585 2.648 6.096 310 3HG2 VAL 41 3HG2 VAL 41 1.642 3.660 5.111 311 H GLU 42 H GLU 42 -0.442 5.086 5.185 312 HA GLU 42 HA GLU 42 0.187 6.941 3.012 313 1HB GLU 42 2HB GLU 42 -0.098 8.648 5.004 314 2HB GLU 42 1HB GLU 42 -1.487 7.961 4.180 315 1HG GLU 42 2HG GLU 42 -1.858 7.984 6.558 316 2HG GLU 42 1HG GLU 42 -1.754 6.326 5.980 317 H CYS 43 H CYS 43 1.890 8.490 3.186 318 HA CYS 43 HA CYS 43 4.343 7.368 4.128 319 1HB CYS 43 2HB CYS 43 4.296 8.722 2.102 320 2HB CYS 43 1HB CYS 43 3.738 10.119 3.017 321 HG CYS 43 HG CYS 43 6.842 8.753 2.883 322 HA PRO 44 HA PRO 44 4.051 9.047 8.289 323 1HB PRO 44 2HB PRO 44 6.838 8.142 8.583 324 2HB PRO 44 1HB PRO 44 5.391 7.609 9.442 325 1HG PRO 44 2HG PRO 44 6.644 6.040 7.644 326 2HG PRO 44 1HG PRO 44 4.883 6.002 7.862 327 1HD PRO 44 2HD PRO 44 6.500 7.368 5.731 328 2HD PRO 44 1HD PRO 44 4.991 6.439 5.580 329 H TYR 45 H TYR 45 6.095 10.105 5.804 330 HA TYR 45 HA TYR 45 7.405 12.153 7.448 331 1HB TYR 45 2HB TYR 45 7.854 11.277 4.591 332 2HB TYR 45 1HB TYR 45 8.688 12.636 5.334 333 HD1 TYR 45 HD2 TYR 45 8.334 8.958 5.338 334 HD2 TYR 45 HD1 TYR 45 10.474 12.292 6.901 335 HE1 TYR 45 HE2 TYR 45 10.069 7.439 6.196 336 HE2 TYR 45 HE1 TYR 45 12.213 10.783 7.757 337 HH TYR 45 HH TYR 45 12.439 8.420 8.415 338 H CYS 46 H CYS 46 5.380 11.869 4.533 339 HA CYS 46 HA CYS 46 4.676 14.719 4.855 340 1HB CYS 46 2HB CYS 46 6.083 14.232 2.840 341 2HB CYS 46 1HB CYS 46 4.779 13.224 2.223 342 HG CYS 46 HG CYS 46 3.359 15.114 1.194 343 H ASP 47 H ASP 47 3.140 12.558 2.518 344 HA ASP 47 HA ASP 47 0.956 11.731 4.123 345 1HB ASP 47 2HB ASP 47 -0.813 13.204 3.319 346 2HB ASP 47 1HB ASP 47 0.446 14.156 4.096 347 H CYS 48 H CYS 48 2.776 10.977 1.780 348 HA CYS 48 HA CYS 48 1.217 10.623 -0.548 349 1HB CYS 48 2HB CYS 48 3.610 8.999 0.341 350 2HB CYS 48 1HB CYS 48 2.991 9.136 -1.301 351 HG CYS 48 HG CYS 48 4.330 11.216 -1.969 352 H LYS 49 H LYS 49 -0.203 9.050 -1.167 353 HA LYS 49 HA LYS 49 -0.780 6.922 0.786 354 1HB LYS 49 2HB LYS 49 -2.637 8.460 0.183 355 2HB LYS 49 1HB LYS 49 -2.512 7.923 -1.488 356 1HG LYS 49 2HG LYS 49 -3.132 5.669 -0.850 357 2HG LYS 49 1HG LYS 49 -3.163 6.132 0.849 358 1HD LYS 49 2HD LYS 49 -4.959 7.335 -1.265 359 2HD LYS 49 1HD LYS 49 -5.418 5.981 -0.234 360 1HE LYS 49 2HE LYS 49 -6.344 7.909 0.777 361 2HE LYS 49 1HE LYS 49 -4.937 7.485 1.747 362 1HZ LYS 49 1HZ LYS 49 -5.115 9.875 1.305 363 2HZ LYS 49 2HZ LYS 49 -4.977 9.586 -0.354 364 3HZ LYS 49 3HZ LYS 49 -3.687 9.224 0.680 365 H TYR 50 H TYR 50 0.174 5.049 0.355 366 HA TYR 50 HA TYR 50 0.725 4.260 -2.410 367 1HB TYR 50 2HB TYR 50 1.599 2.906 0.161 368 2HB TYR 50 1HB TYR 50 2.219 2.599 -1.461 369 HD1 TYR 50 HD1 TYR 50 3.498 4.448 -2.642 370 HD2 TYR 50 HD2 TYR 50 2.533 4.628 1.503 371 HE1 TYR 50 HE1 TYR 50 5.210 6.184 -2.322 372 HE2 TYR 50 HE2 TYR 50 4.239 6.367 1.829 373 HH TYR 50 HH TYR 50 5.705 8.014 -0.757 374 H VAL 51 H VAL 51 -0.969 3.307 -3.361 375 HA VAL 51 HA VAL 51 -2.840 1.678 -1.793 376 HB VAL 51 HB VAL 51 -3.011 2.562 -4.688 377 1HG1 VAL 51 1HG1 VAL 51 -4.340 0.557 -4.244 378 2HG1 VAL 51 2HG1 VAL 51 -5.380 1.952 -4.527 379 3HG1 VAL 51 3HG1 VAL 51 -5.121 1.363 -2.884 380 1HG2 VAL 51 1HG2 VAL 51 -4.615 4.243 -3.883 381 2HG2 VAL 51 2HG2 VAL 51 -3.025 4.472 -3.157 382 3HG2 VAL 51 3HG2 VAL 51 -4.321 3.727 -2.221 383 H LEU 52 H LEU 52 -3.140 -0.483 -2.013 384 HA LEU 52 HA LEU 52 -1.275 -1.979 -3.721 385 1HB LEU 52 2HB LEU 52 -1.277 -2.534 -1.354 386 2HB LEU 52 1HB LEU 52 -3.006 -2.826 -1.394 387 HG LEU 52 HG LEU 52 -2.644 -4.779 -2.855 388 1HD1 LEU 52 1HD1 LEU 52 0.287 -4.169 -2.491 389 2HD1 LEU 52 2HD1 LEU 52 -0.628 -4.045 -3.994 390 3HD1 LEU 52 3HD1 LEU 52 -0.379 -5.620 -3.242 391 1HD2 LEU 52 1HD2 LEU 52 -1.628 -6.237 -1.181 392 2HD2 LEU 52 2HD2 LEU 52 -2.714 -5.074 -0.423 393 3HD2 LEU 52 3HD2 LEU 52 -0.969 -4.834 -0.339 394 H LYS 53 H LYS 53 -1.942 -3.081 -5.486 395 HA LYS 53 HA LYS 53 -4.581 -2.900 -6.481 396 1HB LYS 53 2HB LYS 53 -2.603 -3.189 -7.936 397 2HB LYS 53 1HB LYS 53 -2.373 -4.814 -7.300 398 1HG LYS 53 2HG LYS 53 -4.710 -5.328 -8.163 399 2HG LYS 53 1HG LYS 53 -4.619 -3.792 -9.026 400 1HD LYS 53 2HD LYS 53 -2.716 -6.125 -9.342 401 2HD LYS 53 1HD LYS 53 -4.000 -5.676 -10.464 402 1HE LYS 53 2HE LYS 53 -2.879 -3.491 -10.806 403 2HE LYS 53 1HE LYS 53 -1.561 -4.041 -9.769 404 1HZ LYS 53 1HZ LYS 53 -1.043 -4.343 -12.108 405 2HZ LYS 53 2HZ LYS 53 -2.405 -5.324 -12.312 406 3HZ LYS 53 3HZ LYS 53 -1.132 -5.837 -11.323 407 H GLY 54 H GLY 54 -6.280 -4.372 -6.560 408 1HA GLY 54 2HA GLY 54 -7.419 -6.376 -6.283 409 2HA GLY 54 1HA GLY 54 -5.947 -7.105 -5.668 410 H SER 55 H SER 55 -6.008 -4.573 -3.770 411 HA SER 55 HA SER 55 -7.275 -6.020 -1.590 412 1HB SER 55 2HB SER 55 -6.250 -4.410 -0.131 413 2HB SER 55 1HB SER 55 -5.058 -4.810 -1.372 414 HG SER 55 HG SER 55 -5.128 -2.821 -2.073 415 H LYS 56 H LYS 56 -8.424 -4.389 0.087 416 HA LYS 56 HA LYS 56 -10.890 -3.698 -1.086 417 1HB LYS 56 2HB LYS 56 -9.746 -2.974 1.614 418 2HB LYS 56 1HB LYS 56 -11.406 -2.644 1.129 419 1HG LYS 56 2HG LYS 56 -11.639 -5.114 0.684 420 2HG LYS 56 1HG LYS 56 -10.081 -5.323 1.480 421 1HD LYS 56 2HD LYS 56 -10.948 -4.428 3.543 422 2HD LYS 56 1HD LYS 56 -12.471 -3.992 2.764 423 1HE LYS 56 2HE LYS 56 -11.411 -6.791 3.170 424 2HE LYS 56 1HE LYS 56 -12.725 -6.036 4.069 425 1HZ LYS 56 1HZ LYS 56 -12.731 -6.607 1.155 426 2HZ LYS 56 2HZ LYS 56 -13.990 -5.882 2.015 427 3HZ LYS 56 3HZ LYS 56 -13.562 -7.486 2.335 428 H ALA 57 H ALA 57 -8.011 -1.793 -0.539 429 HA ALA 57 HA ALA 57 -9.201 0.772 -0.947 430 1HB ALA 57 1HB ALA 57 -7.011 0.526 0.107 431 2HB ALA 57 2HB ALA 57 -6.913 1.559 -1.320 432 3HB ALA 57 3HB ALA 57 -6.348 -0.111 -1.398 433 H ASP 58 H ASP 58 -8.083 -1.755 -3.049 434 HA ASP 58 HA ASP 58 -8.386 -0.143 -5.460 435 1HB ASP 58 2HB ASP 58 -6.524 -1.711 -5.345 436 2HB ASP 58 1HB ASP 58 -7.624 -3.046 -5.019 437 H ALA 59 H ALA 59 -10.210 -2.340 -3.514 438 HA ALA 59 HA ALA 59 -12.123 -3.025 -5.584 439 1HB ALA 59 1HB ALA 59 -13.244 -4.322 -3.836 440 2HB ALA 59 2HB ALA 59 -12.147 -3.646 -2.629 441 3HB ALA 59 3HB ALA 59 -11.518 -4.687 -3.905 442 H LEU 60 H LEU 60 -11.833 -0.571 -3.128 443 HA LEU 60 HA LEU 60 -14.635 0.004 -2.942 444 1HB LEU 60 2HB LEU 60 -13.933 2.061 -1.747 445 2HB LEU 60 1HB LEU 60 -13.292 0.583 -1.066 446 HG LEU 60 HG LEU 60 -11.116 1.111 -2.297 447 1HD1 LEU 60 1HD1 LEU 60 -11.936 2.752 -3.887 448 2HD1 LEU 60 2HD1 LEU 60 -10.708 3.468 -2.845 449 3HD1 LEU 60 3HD1 LEU 60 -12.414 3.824 -2.569 450 1HD2 LEU 60 1HD2 LEU 60 -10.365 2.645 -0.557 451 2HD2 LEU 60 2HD2 LEU 60 -11.397 1.382 0.111 452 3HD2 LEU 60 3HD2 LEU 60 -12.040 3.007 -0.136 453 H GLU 61 H GLU 61 -15.388 2.341 -3.378 454 HA GLU 61 HA GLU 61 -16.010 3.938 -4.863 455 1HB GLU 61 2HB GLU 61 -13.585 4.533 -4.867 456 2HB GLU 61 1HB GLU 61 -13.357 3.458 -6.240 457 1HG GLU 61 2HG GLU 61 -13.516 5.788 -6.940 458 2HG GLU 61 1HG GLU 61 -14.838 4.824 -7.597 459 H HIS 62 H HIS 62 -14.245 1.525 -6.837 460 HA HIS 62 HA HIS 62 -16.209 1.391 -8.884 461 1HB HIS 62 2HB HIS 62 -13.975 0.683 -9.420 462 2HB HIS 62 1HB HIS 62 -13.934 -0.440 -8.069 463 HD1 HIS 62 HD1 HIS 62 -14.894 -0.177 -11.639 464 HD2 HIS 62 HD2 HIS 62 -15.405 -2.861 -8.498 465 HE1 HIS 62 HE1 HIS 62 -15.648 -2.329 -12.698 466 HE2 HIS 62 HE2 HIS 62 -15.941 -3.940 -10.783 467 H HIS 63 H HIS 63 -18.257 0.911 -8.196 468 HA HIS 63 HA HIS 63 -18.892 -0.624 -5.988 469 1HB HIS 63 2HB HIS 63 -21.185 -0.865 -7.042 470 2HB HIS 63 1HB HIS 63 -20.591 0.782 -6.888 471 HD1 HIS 63 HD1 HIS 63 -20.359 2.137 -9.021 472 HD2 HIS 63 HD2 HIS 63 -21.226 -1.866 -9.732 473 HE1 HIS 63 HE1 HIS 63 -20.885 1.988 -11.471 474 HE2 HIS 63 HE2 HIS 63 -21.290 -0.455 -11.900 475 H HIS 64 H HIS 64 -18.622 -2.711 -5.548 476 HA HIS 64 HA HIS 64 -17.441 -4.460 -7.405 477 1HB HIS 64 2HB HIS 64 -17.079 -4.549 -4.945 478 2HB HIS 64 1HB HIS 64 -18.707 -5.192 -4.752 479 HD1 HIS 64 HD1 HIS 64 -15.249 -6.168 -5.723 480 HD2 HIS 64 HD2 HIS 64 -19.037 -7.864 -5.643 481 HE1 HIS 64 HE1 HIS 64 -14.890 -8.626 -6.034 482 HE2 HIS 64 HE2 HIS 64 -17.207 -9.555 -6.308 483 H HIS 65 H HIS 65 -20.790 -3.859 -6.794 484 HA HIS 65 HA HIS 65 -21.966 -6.245 -7.555 485 1HB HIS 65 2HB HIS 65 -22.826 -3.400 -8.073 486 2HB HIS 65 1HB HIS 65 -23.818 -4.784 -8.529 487 HD1 HIS 65 HD1 HIS 65 -23.361 -6.542 -6.025 488 HD2 HIS 65 HD2 HIS 65 -24.272 -2.486 -5.907 489 HE1 HIS 65 HE1 HIS 65 -24.396 -6.149 -3.774 490 HE2 HIS 65 HE2 HIS 65 -24.868 -3.684 -3.691 491 H HIS 66 H HIS 66 -22.252 -7.354 -9.389 492 HA HIS 66 HA HIS 66 -21.820 -8.143 -11.469 493 1HB HIS 66 2HB HIS 66 -22.398 -6.080 -12.568 494 2HB HIS 66 1HB HIS 66 -20.878 -5.335 -12.090 495 HD1 HIS 66 HD1 HIS 66 -22.145 -8.130 -14.331 496 HD2 HIS 66 HD2 HIS 66 -18.856 -5.622 -13.897 497 HE1 HIS 66 HE1 HIS 66 -20.708 -8.547 -16.346 498 HE2 HIS 66 HE2 HIS 66 -18.720 -7.036 -16.060 499 H HIS 67 H HIS 67 -20.411 -9.594 -10.683 500 HA HIS 67 HA HIS 67 -18.485 -10.745 -10.455 501 1HB HIS 67 2HB HIS 67 -17.926 -9.798 -12.687 502 2HB HIS 67 1HB HIS 67 -17.115 -8.456 -11.884 503 HD1 HIS 67 HD1 HIS 67 -16.901 -12.252 -11.927 504 HD2 HIS 67 HD2 HIS 67 -14.462 -8.922 -11.458 505 HE1 HIS 67 HE1 HIS 67 -14.569 -13.152 -11.731 506 HE2 HIS 67 HE2 HIS 67 -13.140 -11.140 -11.265 Start of MODEL 8 1 1H MET 1 1H MET 1 -4.853 17.509 5.985 2 2H MET 1 2H MET 1 -5.845 17.797 7.324 3 3H MET 1 3H MET 1 -5.441 19.069 6.290 4 HA MET 1 HA MET 1 -7.042 16.695 5.537 5 1HB MET 1 2HB MET 1 -8.980 18.172 5.521 6 2HB MET 1 1HB MET 1 -8.236 18.165 7.111 7 1HG MET 1 2HG MET 1 -7.082 20.305 6.466 8 2HG MET 1 1HG MET 1 -8.100 20.330 5.030 9 1HE MET 1 1HE MET 1 -11.694 20.469 6.717 10 2HE MET 1 2HE MET 1 -10.784 19.014 6.306 11 3HE MET 1 3HE MET 1 -10.828 20.374 5.184 12 H THR 2 H THR 2 -4.844 18.923 4.421 13 HA THR 2 HA THR 2 -5.916 18.692 1.679 14 HB THR 2 HB THR 2 -4.796 20.822 1.073 15 HG1 THR 2 HG1 THR 2 -4.335 22.152 3.121 16 1HG2 THR 2 1HG2 THR 2 -6.795 21.088 3.345 17 2HG2 THR 2 2HG2 THR 2 -7.185 20.871 1.639 18 3HG2 THR 2 3HG2 THR 2 -6.389 22.349 2.177 19 H ILE 3 H ILE 3 -2.946 19.442 3.420 20 HA ILE 3 HA ILE 3 -0.839 18.721 3.218 21 HB ILE 3 HB ILE 3 -1.910 16.617 1.331 22 1HG1 ILE 3 2HG1 ILE 3 -1.200 16.459 4.282 23 2HG1 ILE 3 1HG1 ILE 3 -2.828 16.458 3.619 24 1HG2 ILE 3 1HG2 ILE 3 0.791 16.791 2.683 25 2HG2 ILE 3 2HG2 ILE 3 0.475 16.973 0.957 26 3HG2 ILE 3 3HG2 ILE 3 0.201 15.421 1.745 27 1HD1 ILE 3 1HD1 ILE 3 -2.163 14.225 4.237 28 2HD1 ILE 3 2HD1 ILE 3 -0.736 14.334 3.208 29 3HD1 ILE 3 3HD1 ILE 3 -2.348 14.335 2.487 30 H GLN 4 H GLN 4 -2.655 19.610 0.459 31 HA GLN 4 HA GLN 4 -2.225 20.670 -1.472 32 1HB GLN 4 2HB GLN 4 0.378 21.285 -0.066 33 2HB GLN 4 1HB GLN 4 -0.008 21.919 -1.660 34 1HG GLN 4 2HG GLN 4 -1.623 22.393 0.843 35 2HG GLN 4 1HG GLN 4 -0.475 23.528 0.135 36 1HE2 GLN 4 1HE2 GLN 4 -3.362 23.795 0.605 37 2HE2 GLN 4 2HE2 GLN 4 -4.055 24.161 -0.933 38 H ALA 5 H ALA 5 -0.999 17.837 -0.742 39 HA ALA 5 HA ALA 5 -0.202 17.233 -3.440 40 1HB ALA 5 1HB ALA 5 1.922 18.064 -2.554 41 2HB ALA 5 2HB ALA 5 2.014 16.333 -2.877 42 3HB ALA 5 3HB ALA 5 1.829 16.913 -1.221 43 HA PRO 6 HA PRO 6 -2.058 13.826 -0.728 44 1HB PRO 6 2HB PRO 6 -4.591 13.788 -1.587 45 2HB PRO 6 1HB PRO 6 -4.042 15.010 -0.431 46 1HG PRO 6 2HG PRO 6 -4.441 15.253 -3.396 47 2HG PRO 6 1HG PRO 6 -4.910 16.381 -2.109 48 1HD PRO 6 2HD PRO 6 -2.635 16.641 -3.643 49 2HD PRO 6 1HD PRO 6 -2.822 17.324 -2.015 50 H GLU 7 H GLU 7 -0.501 13.560 -3.140 51 HA GLU 7 HA GLU 7 -1.902 12.220 -5.209 52 1HB GLU 7 2HB GLU 7 0.198 13.365 -5.634 53 2HB GLU 7 1HB GLU 7 1.055 12.265 -4.558 54 1HG GLU 7 2HG GLU 7 0.734 10.431 -6.047 55 2HG GLU 7 1HG GLU 7 -0.387 11.354 -7.046 56 H THR 8 H THR 8 -2.333 10.147 -5.596 57 HA THR 8 HA THR 8 -1.630 8.141 -3.553 58 HB THR 8 HB THR 8 -3.836 8.122 -5.639 59 HG1 THR 8 HG1 THR 8 -5.124 8.741 -4.034 60 1HG2 THR 8 1HG2 THR 8 -3.192 6.095 -3.487 61 2HG2 THR 8 2HG2 THR 8 -3.057 5.844 -5.228 62 3HG2 THR 8 3HG2 THR 8 -4.641 6.089 -4.493 63 H LYS 9 H LYS 9 -0.787 6.098 -4.159 64 HA LYS 9 HA LYS 9 0.041 5.785 -6.970 65 1HB LYS 9 2HB LYS 9 1.850 5.541 -4.551 66 2HB LYS 9 1HB LYS 9 2.272 4.934 -6.149 67 1HG LYS 9 2HG LYS 9 2.138 7.181 -7.064 68 2HG LYS 9 1HG LYS 9 1.653 7.810 -5.490 69 1HD LYS 9 2HD LYS 9 3.801 7.146 -4.542 70 2HD LYS 9 1HD LYS 9 4.280 6.432 -6.083 71 1HE LYS 9 2HE LYS 9 5.329 8.575 -5.901 72 2HE LYS 9 1HE LYS 9 4.066 8.689 -7.125 73 1HZ LYS 9 1HZ LYS 9 4.013 9.736 -4.351 74 2HZ LYS 9 2HZ LYS 9 2.620 9.610 -5.301 75 3HZ LYS 9 3HZ LYS 9 3.887 10.607 -5.798 76 H ILE 10 H ILE 10 -0.868 3.966 -7.643 77 HA ILE 10 HA ILE 10 -1.532 1.844 -5.766 78 HB ILE 10 HB ILE 10 -2.059 1.962 -8.746 79 1HG1 ILE 10 2HG1 ILE 10 -3.878 2.654 -6.415 80 2HG1 ILE 10 1HG1 ILE 10 -3.163 3.816 -7.528 81 1HG2 ILE 10 1HG2 ILE 10 -3.222 0.187 -6.591 82 2HG2 ILE 10 2HG2 ILE 10 -2.095 -0.309 -7.854 83 3HG2 ILE 10 3HG2 ILE 10 -3.722 0.213 -8.283 84 1HD1 ILE 10 1HD1 ILE 10 -5.151 1.671 -8.253 85 2HD1 ILE 10 2HD1 ILE 10 -4.443 2.842 -9.365 86 3HD1 ILE 10 3HD1 ILE 10 -5.493 3.390 -8.058 87 H VAL 11 H VAL 11 0.047 0.484 -5.237 88 HA VAL 11 HA VAL 11 2.146 -0.172 -7.176 89 HB VAL 11 HB VAL 11 3.359 -1.127 -5.225 90 1HG1 VAL 11 1HG1 VAL 11 3.738 1.187 -5.913 91 2HG1 VAL 11 2HG1 VAL 11 3.866 1.030 -4.161 92 3HG1 VAL 11 3HG1 VAL 11 2.414 1.725 -4.881 93 1HG2 VAL 11 1HG2 VAL 11 1.456 -1.764 -3.843 94 2HG2 VAL 11 2HG2 VAL 11 1.000 -0.071 -3.650 95 3HG2 VAL 11 3HG2 VAL 11 2.508 -0.662 -2.954 96 H ASP 12 H ASP 12 2.902 -2.361 -7.416 97 HA ASP 12 HA ASP 12 0.659 -4.241 -7.543 98 1HB ASP 12 2HB ASP 12 3.403 -4.365 -8.824 99 2HB ASP 12 1HB ASP 12 2.069 -5.471 -9.139 100 H LYS 13 H LYS 13 2.927 -3.570 -5.324 101 HA LYS 13 HA LYS 13 3.025 -6.349 -4.360 102 1HB LYS 13 2HB LYS 13 5.342 -6.029 -3.596 103 2HB LYS 13 1HB LYS 13 5.210 -5.857 -5.342 104 1HG LYS 13 2HG LYS 13 5.201 -3.389 -5.055 105 2HG LYS 13 1HG LYS 13 5.468 -3.625 -3.325 106 1HD LYS 13 2HD LYS 13 7.574 -4.820 -3.841 107 2HD LYS 13 1HD LYS 13 7.307 -4.518 -5.558 108 1HE LYS 13 2HE LYS 13 7.365 -2.080 -5.098 109 2HE LYS 13 1HE LYS 13 7.727 -2.435 -3.410 110 1HZ LYS 13 1HZ LYS 13 9.759 -3.555 -4.134 111 2HZ LYS 13 2HZ LYS 13 9.737 -1.937 -4.624 112 3HZ LYS 13 3HZ LYS 13 9.412 -3.161 -5.743 113 H SER 14 H SER 14 3.305 -6.533 -2.015 114 HA SER 14 HA SER 14 1.650 -4.599 -0.673 115 1HB SER 14 2HB SER 14 3.072 -7.043 0.408 116 2HB SER 14 1HB SER 14 1.876 -6.096 1.289 117 HG SER 14 HG SER 14 0.383 -7.168 0.304 118 H ARG 15 H ARG 15 5.101 -5.294 -0.695 119 HA ARG 15 HA ARG 15 5.476 -3.225 1.383 120 1HB ARG 15 2HB ARG 15 7.628 -4.294 1.900 121 2HB ARG 15 1HB ARG 15 6.279 -5.402 2.101 122 1HG ARG 15 2HG ARG 15 6.820 -6.279 -0.214 123 2HG ARG 15 1HG ARG 15 8.317 -5.352 -0.110 124 1HD ARG 15 2HD ARG 15 8.806 -7.587 0.581 125 2HD ARG 15 1HD ARG 15 8.822 -6.574 2.025 126 HE ARG 15 HE ARG 15 6.438 -8.146 1.304 127 1HH1 ARG 15 1HH1 ARG 15 8.877 -7.290 3.591 128 2HH1 ARG 15 2HH1 ARG 15 8.187 -8.257 4.846 129 1HH2 ARG 15 1HH2 ARG 15 5.565 -9.368 2.900 130 2HH2 ARG 15 2HH2 ARG 15 6.287 -9.396 4.471 131 H VAL 16 H VAL 16 6.298 -1.356 0.737 132 HA VAL 16 HA VAL 16 7.989 -1.273 -1.694 133 HB VAL 16 HB VAL 16 5.916 0.799 -0.925 134 1HG1 VAL 16 1HG1 VAL 16 7.642 0.564 -3.398 135 2HG1 VAL 16 2HG1 VAL 16 7.822 1.758 -2.113 136 3HG1 VAL 16 3HG1 VAL 16 6.383 1.772 -3.133 137 1HG2 VAL 16 1HG2 VAL 16 4.655 0.009 -2.887 138 2HG2 VAL 16 2HG2 VAL 16 4.830 -1.251 -1.667 139 3HG2 VAL 16 3HG2 VAL 16 5.833 -1.282 -3.117 140 H ALA 17 H ALA 17 9.883 -0.188 -1.491 141 HA ALA 17 HA ALA 17 10.512 1.145 1.008 142 1HB ALA 17 1HB ALA 17 12.175 -0.300 -0.068 143 2HB ALA 17 2HB ALA 17 12.770 1.350 0.114 144 3HB ALA 17 3HB ALA 17 12.215 0.781 -1.462 145 H CYS 18 H CYS 18 9.218 3.000 1.027 146 HA CYS 18 HA CYS 18 8.952 4.703 -1.254 147 1HB CYS 18 2HB CYS 18 7.172 4.498 0.428 148 2HB CYS 18 1HB CYS 18 8.217 5.251 1.628 149 HG CYS 18 HG CYS 18 7.303 6.862 -1.245 150 H ASP 19 H ASP 19 10.724 5.718 -1.984 151 HA ASP 19 HA ASP 19 12.486 7.141 -2.141 152 1HB ASP 19 2HB ASP 19 10.669 8.716 -1.560 153 2HB ASP 19 1HB ASP 19 11.062 8.530 0.145 154 H GLY 20 H GLY 20 12.653 4.854 -0.195 155 1HA GLY 20 2HA GLY 20 14.929 5.900 1.391 156 2HA GLY 20 1HA GLY 20 13.822 4.688 2.012 157 H GLY 21 H GLY 21 16.795 5.162 0.573 158 1HA GLY 21 2HA GLY 21 18.354 3.756 -0.371 159 2HA GLY 21 1HA GLY 21 17.369 2.417 0.189 160 H GLU 22 H GLU 22 16.063 4.822 -1.963 161 HA GLU 22 HA GLU 22 16.040 2.864 -4.176 162 1HB GLU 22 2HB GLU 22 14.086 5.065 -3.449 163 2HB GLU 22 1HB GLU 22 14.005 4.158 -4.952 164 1HG GLU 22 2HG GLU 22 13.880 2.867 -2.238 165 2HG GLU 22 1HG GLU 22 12.457 3.392 -3.137 166 H GLY 23 H GLY 23 15.046 5.007 -6.026 167 1HA GLY 23 2HA GLY 23 17.262 5.698 -7.416 168 2HA GLY 23 1HA GLY 23 15.817 6.686 -7.400 169 H ALA 24 H ALA 24 15.868 7.788 -4.858 170 HA ALA 24 HA ALA 24 18.229 9.516 -5.022 171 1HB ALA 24 1HB ALA 24 16.008 10.582 -5.041 172 2HB ALA 24 2HB ALA 24 16.985 11.096 -3.666 173 3HB ALA 24 3HB ALA 24 15.694 9.916 -3.438 174 H LEU 25 H LEU 25 17.309 6.843 -3.364 175 HA LEU 25 HA LEU 25 17.858 5.820 -1.440 176 1HB LEU 25 2HB LEU 25 20.305 5.739 -1.014 177 2HB LEU 25 1HB LEU 25 19.826 5.408 -2.661 178 HG LEU 25 HG LEU 25 20.446 7.867 -3.143 179 1HD1 LEU 25 1HD1 LEU 25 20.620 8.670 -0.857 180 2HD1 LEU 25 2HD1 LEU 25 22.180 8.808 -1.669 181 3HD1 LEU 25 3HD1 LEU 25 21.898 7.501 -0.519 182 1HD2 LEU 25 1HD2 LEU 25 22.618 5.892 -2.430 183 2HD2 LEU 25 2HD2 LEU 25 22.785 7.284 -3.501 184 3HD2 LEU 25 3HD2 LEU 25 21.728 5.947 -3.952 185 H GLY 26 H GLY 26 16.780 8.465 -0.952 186 1HA GLY 26 2HA GLY 26 18.174 9.997 0.892 187 2HA GLY 26 1HA GLY 26 16.431 9.930 0.777 188 H HIS 27 H HIS 27 15.483 7.866 1.845 189 HA HIS 27 HA HIS 27 16.326 7.956 4.607 190 1HB HIS 27 2HB HIS 27 14.266 6.045 3.513 191 2HB HIS 27 1HB HIS 27 14.349 6.769 5.114 192 HD1 HIS 27 HD1 HIS 27 12.270 6.911 2.398 193 HD2 HIS 27 HD2 HIS 27 14.233 9.891 4.528 194 HE1 HIS 27 HE1 HIS 27 11.030 9.006 1.900 195 HE2 HIS 27 HE2 HIS 27 12.354 10.829 3.016 196 HA PRO 28 HA PRO 28 18.865 4.291 4.724 197 1HB PRO 28 2HB PRO 28 17.828 3.592 7.382 198 2HB PRO 28 1HB PRO 28 19.434 4.162 6.923 199 1HG PRO 28 2HG PRO 28 17.722 5.701 8.324 200 2HG PRO 28 1HG PRO 28 18.853 6.388 7.142 201 1HD PRO 28 2HD PRO 28 15.926 5.777 6.824 202 2HD PRO 28 1HD PRO 28 16.832 7.226 6.331 203 H ARG 29 H ARG 29 16.524 3.734 3.323 204 HA ARG 29 HA ARG 29 15.364 2.060 2.450 205 1HB ARG 29 2HB ARG 29 17.507 0.791 2.880 206 2HB ARG 29 1HB ARG 29 16.747 0.186 4.343 207 1HG ARG 29 2HG ARG 29 16.454 -1.458 2.655 208 2HG ARG 29 1HG ARG 29 14.888 -0.703 2.909 209 1HD ARG 29 2HD ARG 29 15.177 0.663 0.937 210 2HD ARG 29 1HD ARG 29 16.823 0.070 0.719 211 HE ARG 29 HE ARG 29 15.073 -2.115 0.670 212 1HH1 ARG 29 1HH1 ARG 29 15.844 0.666 -1.192 213 2HH1 ARG 29 2HH1 ARG 29 15.382 -0.054 -2.688 214 1HH2 ARG 29 1HH2 ARG 29 14.507 -3.060 -1.281 215 2HH2 ARG 29 2HH2 ARG 29 14.668 -2.152 -2.739 216 H VAL 30 H VAL 30 13.517 2.861 3.193 217 HA VAL 30 HA VAL 30 12.375 1.767 5.687 218 HB VAL 30 HB VAL 30 11.478 4.204 4.122 219 1HG1 VAL 30 1HG1 VAL 30 10.525 3.130 6.786 220 2HG1 VAL 30 2HG1 VAL 30 9.608 3.147 5.279 221 3HG1 VAL 30 3HG1 VAL 30 10.036 4.665 6.066 222 1HG2 VAL 30 1HG2 VAL 30 12.369 5.498 5.997 223 2HG2 VAL 30 2HG2 VAL 30 13.636 4.544 5.227 224 3HG2 VAL 30 3HG2 VAL 30 12.940 4.016 6.760 225 H TRP 31 H TRP 31 11.109 0.063 5.365 226 HA TRP 31 HA TRP 31 9.670 -0.260 2.836 227 1HB TRP 31 2HB TRP 31 10.231 -2.167 5.115 228 2HB TRP 31 1HB TRP 31 9.193 -2.575 3.752 229 HD1 TRP 31 HD1 TRP 31 12.850 -2.163 4.708 230 HE1 TRP 31 HE1 TRP 31 14.315 -3.027 2.778 231 HE3 TRP 31 HE3 TRP 31 9.222 -2.811 1.176 232 HZ2 TRP 31 HZ2 TRP 31 13.973 -3.867 0.104 233 HZ3 TRP 31 HZ3 TRP 31 9.867 -3.647 -1.046 234 HH2 TRP 31 HH2 TRP 31 12.196 -4.163 -1.571 235 H LEU 32 H LEU 32 7.649 0.452 2.698 236 HA LEU 32 HA LEU 32 5.921 0.527 5.060 237 1HB LEU 32 2HB LEU 32 5.577 1.594 2.255 238 2HB LEU 32 1HB LEU 32 4.287 1.610 3.442 239 HG LEU 32 HG LEU 32 5.734 3.028 4.916 240 1HD1 LEU 32 1HD1 LEU 32 7.919 2.443 4.038 241 2HD1 LEU 32 2HD1 LEU 32 7.655 4.182 3.914 242 3HD1 LEU 32 3HD1 LEU 32 7.512 3.164 2.480 243 1HD2 LEU 32 1HD2 LEU 32 5.367 5.084 3.659 244 2HD2 LEU 32 2HD2 LEU 32 3.988 3.995 3.507 245 3HD2 LEU 32 3HD2 LEU 32 5.138 4.150 2.179 246 H GLN 33 H GLN 33 4.883 -1.300 5.531 247 HA GLN 33 HA GLN 33 4.181 -3.214 3.436 248 1HB GLN 33 2HB GLN 33 5.279 -4.061 5.456 249 2HB GLN 33 1HB GLN 33 3.999 -3.396 6.457 250 1HG GLN 33 2HG GLN 33 3.654 -5.749 6.242 251 2HG GLN 33 1HG GLN 33 2.391 -4.916 5.340 252 1HE2 GLN 33 1HE2 GLN 33 1.975 -6.678 4.027 253 2HE2 GLN 33 2HE2 GLN 33 3.073 -7.226 2.816 254 H ILE 34 H ILE 34 2.296 -2.834 2.425 255 HA ILE 34 HA ILE 34 0.107 -1.436 3.640 256 HB ILE 34 HB ILE 34 0.237 -2.946 1.016 257 1HG1 ILE 34 2HG1 ILE 34 0.422 0.026 1.608 258 2HG1 ILE 34 1HG1 ILE 34 1.780 -1.005 1.173 259 1HG2 ILE 34 1HG2 ILE 34 -1.794 -1.665 0.424 260 2HG2 ILE 34 2HG2 ILE 34 -1.860 -1.039 2.070 261 3HG2 ILE 34 3HG2 ILE 34 -2.063 -2.766 1.775 262 1HD1 ILE 34 1HD1 ILE 34 -0.589 -0.349 -0.567 263 2HD1 ILE 34 2HD1 ILE 34 0.740 -1.424 -1.009 264 3HD1 ILE 34 3HD1 ILE 34 1.046 0.291 -0.725 265 HA PRO 35 HA PRO 35 -1.650 -5.216 5.373 266 1HB PRO 35 2HB PRO 35 -3.337 -4.066 7.076 267 2HB PRO 35 1HB PRO 35 -1.590 -3.905 7.309 268 1HG PRO 35 2HG PRO 35 -3.522 -1.954 6.084 269 2HG PRO 35 1HG PRO 35 -2.253 -1.650 7.283 270 1HD PRO 35 2HD PRO 35 -1.956 -1.214 4.579 271 2HD PRO 35 1HD PRO 35 -0.605 -1.543 5.683 272 H GLU 36 H GLU 36 -3.463 -6.473 4.909 273 HA GLU 36 HA GLU 36 -5.385 -5.533 3.015 274 1HB GLU 36 2HB GLU 36 -6.494 -7.692 3.262 275 2HB GLU 36 1HB GLU 36 -4.762 -7.906 3.077 276 1HG GLU 36 2HG GLU 36 -6.122 -7.934 5.764 277 2HG GLU 36 1HG GLU 36 -5.936 -9.379 4.775 278 H ASP 37 H ASP 37 -5.140 -5.191 6.368 279 HA ASP 37 HA ASP 37 -7.829 -4.948 7.161 280 1HB ASP 37 2HB ASP 37 -5.496 -3.264 8.119 281 2HB ASP 37 1HB ASP 37 -6.990 -3.587 8.994 282 H THR 38 H THR 38 -5.629 -2.678 5.591 283 HA THR 38 HA THR 38 -7.754 -0.625 5.456 284 HB THR 38 HB THR 38 -6.000 1.024 5.124 285 HG1 THR 38 HG1 THR 38 -3.837 0.424 4.996 286 1HG2 THR 38 1HG2 THR 38 -6.507 0.411 7.451 287 2HG2 THR 38 2HG2 THR 38 -4.811 0.859 7.261 288 3HG2 THR 38 3HG2 THR 38 -5.265 -0.841 7.390 289 H GLY 39 H GLY 39 -5.066 -1.958 3.518 290 1HA GLY 39 2HA GLY 39 -5.231 -2.558 1.214 291 2HA GLY 39 1HA GLY 39 -6.630 -1.505 1.059 292 H TRP 40 H TRP 40 -4.394 0.101 2.868 293 HA TRP 40 HA TRP 40 -2.762 1.191 0.744 294 1HB TRP 40 2HB TRP 40 -3.625 3.507 1.002 295 2HB TRP 40 1HB TRP 40 -4.840 2.418 0.347 296 HD1 TRP 40 HD1 TRP 40 -6.910 1.781 1.952 297 HE1 TRP 40 HE1 TRP 40 -7.912 2.969 4.002 298 HE3 TRP 40 HE3 TRP 40 -3.041 4.946 3.032 299 HZ2 TRP 40 HZ2 TRP 40 -7.167 4.990 5.830 300 HZ3 TRP 40 HZ3 TRP 40 -3.266 6.475 4.945 301 HH2 TRP 40 HH2 TRP 40 -5.286 6.498 6.316 302 H VAL 41 H VAL 41 -1.304 2.950 1.591 303 HA VAL 41 HA VAL 41 -1.169 3.161 4.508 304 HB VAL 41 HB VAL 41 0.339 1.288 3.960 305 1HG1 VAL 41 1HG1 VAL 41 2.376 1.651 2.652 306 2HG1 VAL 41 2HG1 VAL 41 1.850 3.293 2.278 307 3HG1 VAL 41 3HG1 VAL 41 0.930 1.913 1.678 308 1HG2 VAL 41 1HG2 VAL 41 2.368 2.152 5.069 309 2HG2 VAL 41 2HG2 VAL 41 0.888 2.683 5.871 310 3HG2 VAL 41 3HG2 VAL 41 1.778 3.799 4.834 311 H GLU 42 H GLU 42 -0.544 5.163 5.198 312 HA GLU 42 HA GLU 42 0.076 7.163 3.155 313 1HB GLU 42 2HB GLU 42 -0.373 8.840 4.843 314 2HB GLU 42 1HB GLU 42 -1.685 7.676 4.822 315 1HG GLU 42 2HG GLU 42 0.569 7.574 6.821 316 2HG GLU 42 1HG GLU 42 -0.919 8.473 7.092 317 H CYS 43 H CYS 43 2.030 8.137 2.926 318 HA CYS 43 HA CYS 43 4.193 7.154 4.668 319 1HB CYS 43 2HB CYS 43 4.543 6.652 2.323 320 2HB CYS 43 1HB CYS 43 4.311 8.345 1.889 321 HG CYS 43 HG CYS 43 7.011 7.850 1.650 322 HA PRO 44 HA PRO 44 4.342 11.484 6.148 323 1HB PRO 44 2HB PRO 44 5.683 10.927 8.437 324 2HB PRO 44 1HB PRO 44 3.938 10.686 8.282 325 1HG PRO 44 2HG PRO 44 6.153 8.673 8.060 326 2HG PRO 44 1HG PRO 44 4.608 8.542 8.922 327 1HD PRO 44 2HD PRO 44 5.019 7.441 6.473 328 2HD PRO 44 1HD PRO 44 3.434 8.041 6.999 329 H TYR 45 H TYR 45 6.605 9.306 4.982 330 HA TYR 45 HA TYR 45 8.961 10.950 5.462 331 1HB TYR 45 2HB TYR 45 8.689 8.409 3.831 332 2HB TYR 45 1HB TYR 45 10.193 9.171 4.336 333 HD1 TYR 45 HD2 TYR 45 7.309 7.175 5.445 334 HD2 TYR 45 HD1 TYR 45 11.012 8.932 6.613 335 HE1 TYR 45 HE2 TYR 45 7.309 5.807 7.488 336 HE2 TYR 45 HE1 TYR 45 11.023 7.562 8.657 337 HH TYR 45 HH TYR 45 9.469 6.362 10.086 338 H CYS 46 H CYS 46 6.886 9.983 2.749 339 HA CYS 46 HA CYS 46 8.319 11.893 0.998 340 1HB CYS 46 2HB CYS 46 8.690 9.575 0.300 341 2HB CYS 46 1HB CYS 46 6.954 9.305 0.214 342 HG CYS 46 HG CYS 46 8.539 11.623 -1.739 343 H ASP 47 H ASP 47 5.505 11.554 2.631 344 HA ASP 47 HA ASP 47 3.502 12.613 2.585 345 1HB ASP 47 2HB ASP 47 4.974 14.355 0.596 346 2HB ASP 47 1HB ASP 47 3.416 14.763 1.305 347 H CYS 48 H CYS 48 3.308 10.342 1.180 348 HA CYS 48 HA CYS 48 1.271 11.014 -0.798 349 1HB CYS 48 2HB CYS 48 3.653 9.264 -1.454 350 2HB CYS 48 1HB CYS 48 2.175 9.288 -2.408 351 HG CYS 48 HG CYS 48 3.372 12.352 -1.983 352 H LYS 49 H LYS 49 -0.160 9.222 -1.314 353 HA LYS 49 HA LYS 49 -0.236 7.192 0.832 354 1HB LYS 49 2HB LYS 49 -2.193 8.682 0.725 355 2HB LYS 49 1HB LYS 49 -2.476 8.199 -0.943 356 1HG LYS 49 2HG LYS 49 -2.970 5.932 -0.250 357 2HG LYS 49 1HG LYS 49 -2.554 6.318 1.418 358 1HD LYS 49 2HD LYS 49 -4.915 6.341 1.330 359 2HD LYS 49 1HD LYS 49 -4.428 8.034 1.352 360 1HE LYS 49 2HE LYS 49 -5.105 6.518 -1.173 361 2HE LYS 49 1HE LYS 49 -6.278 7.460 -0.262 362 1HZ LYS 49 1HZ LYS 49 -4.821 9.412 -0.602 363 2HZ LYS 49 2HZ LYS 49 -5.461 8.786 -2.032 364 3HZ LYS 49 3HZ LYS 49 -3.853 8.479 -1.626 365 H TYR 50 H TYR 50 0.231 5.143 0.316 366 HA TYR 50 HA TYR 50 0.287 4.360 -2.518 367 1HB TYR 50 2HB TYR 50 1.610 3.192 -0.059 368 2HB TYR 50 1HB TYR 50 1.622 2.384 -1.622 369 HD1 TYR 50 HD1 TYR 50 2.573 5.619 0.002 370 HD2 TYR 50 HD2 TYR 50 3.328 2.845 -3.139 371 HE1 TYR 50 HE1 TYR 50 4.576 6.896 -0.640 372 HE2 TYR 50 HE2 TYR 50 5.329 4.113 -3.786 373 HH TYR 50 HH TYR 50 6.268 6.313 -3.575 374 H VAL 51 H VAL 51 -1.367 3.216 -3.300 375 HA VAL 51 HA VAL 51 -2.978 1.559 -1.456 376 HB VAL 51 HB VAL 51 -3.611 2.506 -4.265 377 1HG1 VAL 51 1HG1 VAL 51 -4.631 0.325 -3.860 378 2HG1 VAL 51 2HG1 VAL 51 -5.862 1.586 -3.881 379 3HG1 VAL 51 3HG1 VAL 51 -5.320 0.909 -2.345 380 1HG2 VAL 51 1HG2 VAL 51 -5.295 3.907 -3.173 381 2HG2 VAL 51 2HG2 VAL 51 -3.682 4.277 -2.565 382 3HG2 VAL 51 3HG2 VAL 51 -4.787 3.303 -1.595 383 H LEU 52 H LEU 52 -3.237 -0.631 -1.719 384 HA LEU 52 HA LEU 52 -1.284 -1.982 -3.407 385 1HB LEU 52 2HB LEU 52 -1.485 -2.685 -1.094 386 2HB LEU 52 1HB LEU 52 -3.191 -3.021 -1.309 387 HG LEU 52 HG LEU 52 -2.641 -4.862 -2.855 388 1HD1 LEU 52 1HD1 LEU 52 -0.332 -5.635 -3.081 389 2HD1 LEU 52 2HD1 LEU 52 0.233 -4.225 -2.182 390 3HD1 LEU 52 3HD1 LEU 52 -0.544 -4.019 -3.754 391 1HD2 LEU 52 1HD2 LEU 52 -1.228 -5.027 -0.187 392 2HD2 LEU 52 2HD2 LEU 52 -1.712 -6.400 -1.184 393 3HD2 LEU 52 3HD2 LEU 52 -2.939 -5.344 -0.488 394 H LYS 53 H LYS 53 -1.759 -2.653 -5.384 395 HA LYS 53 HA LYS 53 -4.336 -2.669 -6.515 396 1HB LYS 53 2HB LYS 53 -2.297 -2.392 -7.836 397 2HB LYS 53 1HB LYS 53 -1.810 -4.038 -7.461 398 1HG LYS 53 2HG LYS 53 -3.666 -4.928 -8.720 399 2HG LYS 53 1HG LYS 53 -4.303 -3.306 -8.995 400 1HD LYS 53 2HD LYS 53 -1.657 -4.371 -10.003 401 2HD LYS 53 1HD LYS 53 -3.113 -4.129 -10.972 402 1HE LYS 53 2HE LYS 53 -3.019 -1.732 -10.538 403 2HE LYS 53 1HE LYS 53 -1.605 -1.955 -9.510 404 1HZ LYS 53 1HZ LYS 53 -0.964 -1.202 -11.692 405 2HZ LYS 53 2HZ LYS 53 -1.746 -2.511 -12.421 406 3HZ LYS 53 3HZ LYS 53 -0.394 -2.775 -11.440 407 H GLY 54 H GLY 54 -5.887 -4.205 -6.713 408 1HA GLY 54 2HA GLY 54 -6.776 -6.381 -6.808 409 2HA GLY 54 1HA GLY 54 -5.262 -7.016 -6.193 410 H SER 55 H SER 55 -5.783 -4.612 -4.115 411 HA SER 55 HA SER 55 -6.853 -6.344 -2.064 412 1HB SER 55 2HB SER 55 -5.074 -4.736 -1.520 413 2HB SER 55 1HB SER 55 -6.135 -3.397 -1.956 414 HG SER 55 HG SER 55 -5.899 -4.546 0.395 415 H LYS 56 H LYS 56 -8.529 -5.084 -0.484 416 HA LYS 56 HA LYS 56 -10.988 -5.026 -1.908 417 1HB LYS 56 2HB LYS 56 -10.823 -5.708 0.468 418 2HB LYS 56 1HB LYS 56 -10.424 -4.050 0.905 419 1HG LYS 56 2HG LYS 56 -12.621 -3.320 0.040 420 2HG LYS 56 1HG LYS 56 -13.017 -5.003 -0.315 421 1HD LYS 56 2HD LYS 56 -12.817 -5.554 2.066 422 2HD LYS 56 1HD LYS 56 -12.405 -3.873 2.422 423 1HE LYS 56 2HE LYS 56 -14.601 -3.173 1.535 424 2HE LYS 56 1HE LYS 56 -15.007 -4.866 1.250 425 1HZ LYS 56 1HZ LYS 56 -15.953 -4.056 3.315 426 2HZ LYS 56 2HZ LYS 56 -14.417 -3.657 3.894 427 3HZ LYS 56 3HZ LYS 56 -14.818 -5.273 3.619 428 H ALA 57 H ALA 57 -8.730 -2.550 -0.959 429 HA ALA 57 HA ALA 57 -10.476 -0.320 -1.436 430 1HB ALA 57 1HB ALA 57 -8.549 -0.177 0.093 431 2HB ALA 57 2HB ALA 57 -8.482 1.049 -1.175 432 3HB ALA 57 3HB ALA 57 -7.459 -0.384 -1.278 433 H ASP 58 H ASP 58 -8.440 -2.320 -3.405 434 HA ASP 58 HA ASP 58 -8.729 -0.467 -5.679 435 1HB ASP 58 2HB ASP 58 -6.392 -0.939 -5.076 436 2HB ASP 58 1HB ASP 58 -6.680 -2.667 -5.277 437 H ALA 59 H ALA 59 -10.842 -1.200 -6.161 438 HA ALA 59 HA ALA 59 -11.026 -3.921 -7.276 439 1HB ALA 59 1HB ALA 59 -13.219 -1.917 -6.719 440 2HB ALA 59 2HB ALA 59 -12.786 -3.290 -5.699 441 3HB ALA 59 3HB ALA 59 -13.448 -3.561 -7.311 442 H LEU 60 H LEU 60 -10.662 -0.660 -8.169 443 HA LEU 60 HA LEU 60 -11.988 -0.646 -10.671 444 1HB LEU 60 2HB LEU 60 -10.585 1.416 -11.082 445 2HB LEU 60 1HB LEU 60 -11.613 1.436 -9.663 446 HG LEU 60 HG LEU 60 -9.518 0.749 -8.338 447 1HD1 LEU 60 1HD1 LEU 60 -8.179 1.703 -10.865 448 2HD1 LEU 60 2HD1 LEU 60 -8.093 0.084 -10.167 449 3HD1 LEU 60 3HD1 LEU 60 -7.377 1.451 -9.314 450 1HD2 LEU 60 1HD2 LEU 60 -8.765 3.077 -8.149 451 2HD2 LEU 60 2HD2 LEU 60 -10.522 2.948 -8.164 452 3HD2 LEU 60 3HD2 LEU 60 -9.669 3.483 -9.611 453 H GLU 61 H GLU 61 -9.195 -2.304 -9.813 454 HA GLU 61 HA GLU 61 -7.970 -2.141 -12.448 455 1HB GLU 61 2HB GLU 61 -6.519 -2.295 -10.496 456 2HB GLU 61 1HB GLU 61 -7.256 -3.822 -10.038 457 1HG GLU 61 2HG GLU 61 -5.106 -4.213 -11.054 458 2HG GLU 61 1HG GLU 61 -6.383 -4.858 -12.082 459 H HIS 62 H HIS 62 -8.820 -5.027 -10.513 460 HA HIS 62 HA HIS 62 -9.282 -6.533 -12.949 461 1HB HIS 62 2HB HIS 62 -8.052 -7.450 -10.954 462 2HB HIS 62 1HB HIS 62 -9.584 -7.481 -10.089 463 HD1 HIS 62 HD1 HIS 62 -7.650 -9.232 -12.744 464 HD2 HIS 62 HD2 HIS 62 -11.362 -9.534 -10.909 465 HE1 HIS 62 HE1 HIS 62 -8.554 -11.464 -13.428 466 HE2 HIS 62 HE2 HIS 62 -10.877 -11.540 -12.461 467 H HIS 63 H HIS 63 -11.210 -4.871 -10.637 468 HA HIS 63 HA HIS 63 -13.405 -4.362 -10.552 469 1HB HIS 63 2HB HIS 63 -13.138 -4.286 -13.072 470 2HB HIS 63 1HB HIS 63 -13.819 -5.908 -13.112 471 HD1 HIS 63 HD1 HIS 63 -14.734 -2.342 -12.340 472 HD2 HIS 63 HD2 HIS 63 -16.579 -6.035 -12.809 473 HE1 HIS 63 HE1 HIS 63 -17.193 -1.862 -12.393 474 HE2 HIS 63 HE2 HIS 63 -18.297 -4.111 -12.619 475 H HIS 64 H HIS 64 -12.426 -7.635 -10.630 476 HA HIS 64 HA HIS 64 -14.778 -8.376 -9.036 477 1HB HIS 64 2HB HIS 64 -13.681 -10.099 -11.279 478 2HB HIS 64 1HB HIS 64 -14.961 -10.558 -10.163 479 HD1 HIS 64 HD1 HIS 64 -17.224 -9.127 -10.381 480 HD2 HIS 64 HD2 HIS 64 -14.531 -8.802 -13.527 481 HE1 HIS 64 HE1 HIS 64 -18.540 -8.184 -12.297 482 HE2 HIS 64 HE2 HIS 64 -16.948 -8.230 -14.244 483 H HIS 65 H HIS 65 -14.389 -10.571 -7.938 484 HA HIS 65 HA HIS 65 -11.565 -10.781 -7.090 485 1HB HIS 65 2HB HIS 65 -14.112 -11.709 -5.730 486 2HB HIS 65 1HB HIS 65 -12.493 -12.031 -5.121 487 HD1 HIS 65 HD1 HIS 65 -12.624 -10.701 -3.005 488 HD2 HIS 65 HD2 HIS 65 -13.684 -8.468 -6.337 489 HE1 HIS 65 HE1 HIS 65 -12.841 -8.346 -2.182 490 HE2 HIS 65 HE2 HIS 65 -13.734 -7.078 -4.161 491 H HIS 66 H HIS 66 -10.549 -12.847 -6.989 492 HA HIS 66 HA HIS 66 -11.637 -14.967 -8.628 493 1HB HIS 66 2HB HIS 66 -9.257 -14.984 -6.745 494 2HB HIS 66 1HB HIS 66 -9.653 -16.250 -7.902 495 HD1 HIS 66 HD1 HIS 66 -7.446 -13.546 -7.557 496 HD2 HIS 66 HD2 HIS 66 -9.796 -14.945 -10.681 497 HE1 HIS 66 HE1 HIS 66 -6.426 -12.593 -9.640 498 HE2 HIS 66 HE2 HIS 66 -7.771 -13.577 -11.523 499 H HIS 67 H HIS 67 -11.249 -14.263 -5.212 500 HA HIS 67 HA HIS 67 -13.325 -16.269 -4.600 501 1HB HIS 67 2HB HIS 67 -11.161 -17.029 -3.695 502 2HB HIS 67 1HB HIS 67 -10.980 -15.505 -2.831 503 HD1 HIS 67 HD1 HIS 67 -12.893 -15.060 -0.945 504 HD2 HIS 67 HD2 HIS 67 -12.481 -18.964 -2.306 505 HE1 HIS 67 HE1 HIS 67 -14.029 -16.493 0.772 506 HE2 HIS 67 HE2 HIS 67 -13.950 -18.816 -0.184 Start of MODEL 9 1 1H MET 1 1H MET 1 -3.939 20.963 7.851 2 2H MET 1 2H MET 1 -2.533 20.690 8.747 3 3H MET 1 3H MET 1 -3.862 21.436 9.472 4 HA MET 1 HA MET 1 -3.709 19.158 10.194 5 1HB MET 1 2HB MET 1 -6.008 19.652 8.282 6 2HB MET 1 1HB MET 1 -5.979 18.386 9.501 7 1HG MET 1 2HG MET 1 -5.818 20.113 11.254 8 2HG MET 1 1HG MET 1 -5.918 21.360 10.010 9 1HE MET 1 1HE MET 1 -8.078 21.786 8.508 10 2HE MET 1 2HE MET 1 -9.528 20.785 8.587 11 3HE MET 1 3HE MET 1 -8.020 20.102 7.983 12 H THR 2 H THR 2 -4.395 19.237 6.679 13 HA THR 2 HA THR 2 -3.360 16.503 6.408 14 HB THR 2 HB THR 2 -4.220 16.620 4.085 15 HG1 THR 2 HG1 THR 2 -5.747 18.811 4.271 16 1HG2 THR 2 1HG2 THR 2 -6.257 17.458 6.164 17 2HG2 THR 2 2HG2 THR 2 -5.707 15.809 5.867 18 3HG2 THR 2 3HG2 THR 2 -6.616 16.672 4.627 19 H ILE 3 H ILE 3 -1.805 15.971 4.745 20 HA ILE 3 HA ILE 3 0.301 17.889 4.374 21 HB ILE 3 HB ILE 3 1.382 16.157 2.987 22 1HG1 ILE 3 2HG1 ILE 3 -1.152 14.554 3.478 23 2HG1 ILE 3 1HG1 ILE 3 -0.663 15.235 1.930 24 1HG2 ILE 3 1HG2 ILE 3 0.230 15.126 5.582 25 2HG2 ILE 3 2HG2 ILE 3 1.686 16.105 5.396 26 3HG2 ILE 3 3HG2 ILE 3 1.639 14.463 4.753 27 1HD1 ILE 3 1HD1 ILE 3 1.321 13.797 1.939 28 2HD1 ILE 3 2HD1 ILE 3 -0.178 12.870 2.017 29 3HD1 ILE 3 3HD1 ILE 3 0.793 13.099 3.471 30 H GLN 4 H GLN 4 -2.572 17.997 3.071 31 HA GLN 4 HA GLN 4 -3.617 18.689 1.209 32 1HB GLN 4 2HB GLN 4 -2.818 20.720 0.262 33 2HB GLN 4 1HB GLN 4 -2.329 20.720 1.948 34 1HG GLN 4 2HG GLN 4 -0.053 20.043 1.258 35 2HG GLN 4 1HG GLN 4 -0.568 20.123 -0.426 36 1HE2 GLN 4 1HE2 GLN 4 0.240 21.950 2.404 37 2HE2 GLN 4 2HE2 GLN 4 0.335 23.487 1.627 38 H ALA 5 H ALA 5 -1.697 16.355 0.836 39 HA ALA 5 HA ALA 5 -1.705 16.413 -2.113 40 1HB ALA 5 1HB ALA 5 0.597 16.723 -1.294 41 2HB ALA 5 2HB ALA 5 0.403 15.211 -2.181 42 3HB ALA 5 3HB ALA 5 0.478 15.196 -0.418 43 HA PRO 6 HA PRO 6 -3.911 12.585 -0.927 44 1HB PRO 6 2HB PRO 6 -5.949 12.788 -2.634 45 2HB PRO 6 1HB PRO 6 -5.857 13.836 -1.212 46 1HG PRO 6 2HG PRO 6 -5.205 14.453 -4.069 47 2HG PRO 6 1HG PRO 6 -6.018 15.466 -2.864 48 1HD PRO 6 2HD PRO 6 -3.312 15.615 -3.559 49 2HD PRO 6 1HD PRO 6 -4.039 16.292 -2.088 50 H GLU 7 H GLU 7 -1.594 12.762 -2.780 51 HA GLU 7 HA GLU 7 -2.180 11.535 -5.264 52 1HB GLU 7 2HB GLU 7 -0.127 12.803 -4.889 53 2HB GLU 7 1HB GLU 7 0.410 11.616 -3.708 54 1HG GLU 7 2HG GLU 7 0.461 9.905 -5.491 55 2HG GLU 7 1HG GLU 7 0.008 11.145 -6.657 56 H THR 8 H THR 8 -2.959 9.538 -5.546 57 HA THR 8 HA THR 8 -2.369 7.402 -3.641 58 HB THR 8 HB THR 8 -4.085 6.131 -4.920 59 HG1 THR 8 HG1 THR 8 -3.811 7.252 -6.936 60 1HG2 THR 8 1HG2 THR 8 -4.758 7.418 -2.959 61 2HG2 THR 8 2HG2 THR 8 -6.024 7.455 -4.183 62 3HG2 THR 8 3HG2 THR 8 -4.975 8.855 -3.962 63 H LYS 9 H LYS 9 -0.640 6.147 -4.037 64 HA LYS 9 HA LYS 9 0.245 5.707 -6.803 65 1HB LYS 9 2HB LYS 9 1.650 5.090 -4.188 66 2HB LYS 9 1HB LYS 9 2.328 4.852 -5.795 67 1HG LYS 9 2HG LYS 9 2.336 7.212 -6.215 68 2HG LYS 9 1HG LYS 9 1.454 7.523 -4.719 69 1HD LYS 9 2HD LYS 9 3.373 6.620 -3.437 70 2HD LYS 9 1HD LYS 9 4.247 6.384 -4.950 71 1HE LYS 9 2HE LYS 9 3.270 9.047 -3.909 72 2HE LYS 9 1HE LYS 9 4.918 8.442 -3.753 73 1HZ LYS 9 1HZ LYS 9 3.489 9.110 -6.266 74 2HZ LYS 9 2HZ LYS 9 4.993 8.341 -6.211 75 3HZ LYS 9 3HZ LYS 9 4.823 9.905 -5.603 76 H ILE 10 H ILE 10 -0.932 4.078 -7.643 77 HA ILE 10 HA ILE 10 -1.773 1.816 -6.038 78 HB ILE 10 HB ILE 10 -2.157 2.316 -8.999 79 1HG1 ILE 10 2HG1 ILE 10 -4.023 2.814 -6.656 80 2HG1 ILE 10 1HG1 ILE 10 -3.214 4.056 -7.608 81 1HG2 ILE 10 1HG2 ILE 10 -2.356 -0.053 -8.408 82 2HG2 ILE 10 2HG2 ILE 10 -3.918 0.624 -8.868 83 3HG2 ILE 10 3HG2 ILE 10 -3.542 0.353 -7.166 84 1HD1 ILE 10 1HD1 ILE 10 -5.524 3.853 -8.271 85 2HD1 ILE 10 2HD1 ILE 10 -5.314 2.132 -8.592 86 3HD1 ILE 10 3HD1 ILE 10 -4.478 3.326 -9.587 87 H VAL 11 H VAL 11 -0.158 0.433 -5.527 88 HA VAL 11 HA VAL 11 1.727 -0.427 -7.632 89 HB VAL 11 HB VAL 11 3.225 -1.127 -5.797 90 1HG1 VAL 11 1HG1 VAL 11 3.455 1.116 -6.759 91 2HG1 VAL 11 2HG1 VAL 11 3.874 1.112 -5.047 92 3HG1 VAL 11 3HG1 VAL 11 2.314 1.749 -5.568 93 1HG2 VAL 11 1HG2 VAL 11 1.518 -1.607 -4.099 94 2HG2 VAL 11 2HG2 VAL 11 1.159 0.115 -3.969 95 3HG2 VAL 11 3HG2 VAL 11 2.739 -0.494 -3.482 96 H ASP 12 H ASP 12 2.412 -2.655 -7.673 97 HA ASP 12 HA ASP 12 0.237 -4.524 -7.009 98 1HB ASP 12 2HB ASP 12 0.981 -4.326 -9.371 99 2HB ASP 12 1HB ASP 12 2.603 -4.804 -8.891 100 H LYS 13 H LYS 13 2.248 -3.530 -5.058 101 HA LYS 13 HA LYS 13 3.318 -6.092 -4.126 102 1HB LYS 13 2HB LYS 13 5.114 -5.116 -5.466 103 2HB LYS 13 1HB LYS 13 4.997 -3.609 -4.566 104 1HG LYS 13 2HG LYS 13 5.772 -4.732 -2.547 105 2HG LYS 13 1HG LYS 13 5.830 -6.270 -3.412 106 1HD LYS 13 2HD LYS 13 8.058 -5.247 -3.239 107 2HD LYS 13 1HD LYS 13 7.536 -5.383 -4.919 108 1HE LYS 13 2HE LYS 13 6.830 -3.000 -4.843 109 2HE LYS 13 1HE LYS 13 7.466 -2.892 -3.202 110 1HZ LYS 13 1HZ LYS 13 9.660 -3.448 -4.077 111 2HZ LYS 13 2HZ LYS 13 9.051 -2.044 -4.790 112 3HZ LYS 13 3HZ LYS 13 9.034 -3.502 -5.648 113 H SER 14 H SER 14 3.125 -6.312 -1.941 114 HA SER 14 HA SER 14 1.873 -4.177 -0.442 115 1HB SER 14 2HB SER 14 2.782 -6.856 0.632 116 2HB SER 14 1HB SER 14 1.559 -5.786 1.309 117 HG SER 14 HG SER 14 0.443 -7.327 0.205 118 H ARG 15 H ARG 15 5.076 -5.506 -0.698 119 HA ARG 15 HA ARG 15 5.991 -4.017 1.674 120 1HB ARG 15 2HB ARG 15 7.529 -6.004 -0.025 121 2HB ARG 15 1HB ARG 15 8.012 -5.356 1.542 122 1HG ARG 15 2HG ARG 15 6.223 -6.508 2.644 123 2HG ARG 15 1HG ARG 15 5.535 -7.005 1.103 124 1HD ARG 15 2HD ARG 15 7.660 -8.300 0.687 125 2HD ARG 15 1HD ARG 15 8.121 -7.944 2.354 126 HE ARG 15 HE ARG 15 5.547 -9.054 2.333 127 1HH1 ARG 15 1HH1 ARG 15 8.836 -9.999 1.867 128 2HH1 ARG 15 2HH1 ARG 15 8.508 -11.654 2.246 129 1HH2 ARG 15 1HH2 ARG 15 5.162 -11.164 2.812 130 2HH2 ARG 15 2HH2 ARG 15 6.465 -12.305 2.774 131 H VAL 16 H VAL 16 6.129 -1.933 0.970 132 HA VAL 16 HA VAL 16 7.490 -1.392 -1.599 133 HB VAL 16 HB VAL 16 5.580 0.416 -0.098 134 1HG1 VAL 16 1HG1 VAL 16 5.530 1.724 -2.180 135 2HG1 VAL 16 2HG1 VAL 16 6.738 0.650 -2.884 136 3HG1 VAL 16 3HG1 VAL 16 7.154 1.656 -1.496 137 1HG2 VAL 16 1HG2 VAL 16 3.956 -0.148 -1.866 138 2HG2 VAL 16 2HG2 VAL 16 4.403 -1.550 -0.894 139 3HG2 VAL 16 3HG2 VAL 16 5.087 -1.341 -2.506 140 H ALA 17 H ALA 17 9.512 -0.653 -1.426 141 HA ALA 17 HA ALA 17 10.431 0.724 0.956 142 1HB ALA 17 1HB ALA 17 12.620 0.708 -0.116 143 2HB ALA 17 2HB ALA 17 11.897 0.140 -1.621 144 3HB ALA 17 3HB ALA 17 11.883 -0.894 -0.193 145 H CYS 18 H CYS 18 9.645 2.778 1.126 146 HA CYS 18 HA CYS 18 9.036 4.414 -1.142 147 1HB CYS 18 2HB CYS 18 8.454 6.141 0.502 148 2HB CYS 18 1HB CYS 18 7.758 4.589 0.952 149 HG CYS 18 HG CYS 18 10.617 5.849 2.334 150 H ASP 19 H ASP 19 10.473 5.471 -2.337 151 HA ASP 19 HA ASP 19 13.051 6.274 -1.240 152 1HB ASP 19 2HB ASP 19 11.905 6.352 -4.037 153 2HB ASP 19 1HB ASP 19 13.474 7.039 -3.624 154 H GLY 20 H GLY 20 10.871 8.062 -3.439 155 1HA GLY 20 2HA GLY 20 10.204 10.168 -1.755 156 2HA GLY 20 1HA GLY 20 11.759 10.581 -2.457 157 H GLY 21 H GLY 21 10.495 12.418 -3.303 158 1HA GLY 21 2HA GLY 21 9.447 11.765 -5.967 159 2HA GLY 21 1HA GLY 21 8.414 12.679 -4.878 160 H GLU 22 H GLU 22 8.968 14.811 -4.328 161 HA GLU 22 HA GLU 22 10.448 16.280 -6.284 162 1HB GLU 22 2HB GLU 22 9.338 17.144 -3.597 163 2HB GLU 22 1HB GLU 22 9.963 18.234 -4.829 164 1HG GLU 22 2HG GLU 22 8.201 17.591 -6.355 165 2HG GLU 22 1HG GLU 22 7.613 16.384 -5.212 166 H GLY 23 H GLY 23 12.206 17.835 -5.676 167 1HA GLY 23 2HA GLY 23 14.543 16.593 -5.064 168 2HA GLY 23 1HA GLY 23 14.298 18.312 -4.840 169 H ALA 24 H ALA 24 12.733 18.546 -2.674 170 HA ALA 24 HA ALA 24 14.540 17.853 -0.539 171 1HB ALA 24 1HB ALA 24 11.861 19.245 -0.406 172 2HB ALA 24 2HB ALA 24 13.417 20.039 -0.646 173 3HB ALA 24 3HB ALA 24 13.080 19.200 0.868 174 H LEU 25 H LEU 25 11.968 16.178 -1.939 175 HA LEU 25 HA LEU 25 11.093 14.938 0.576 176 1HB LEU 25 2HB LEU 25 9.918 14.714 -2.193 177 2HB LEU 25 1HB LEU 25 9.253 13.987 -0.738 178 HG LEU 25 HG LEU 25 9.471 16.942 -1.353 179 1HD1 LEU 25 1HD1 LEU 25 7.640 15.815 -2.488 180 2HD1 LEU 25 2HD1 LEU 25 7.036 16.896 -1.234 181 3HD1 LEU 25 3HD1 LEU 25 7.073 15.156 -0.952 182 1HD2 LEU 25 1HD2 LEU 25 8.510 15.600 1.180 183 2HD2 LEU 25 2HD2 LEU 25 8.357 17.318 0.809 184 3HD2 LEU 25 3HD2 LEU 25 9.954 16.597 1.006 185 H GLY 26 H GLY 26 13.655 14.345 -1.059 186 1HA GLY 26 2HA GLY 26 13.360 11.554 -1.749 187 2HA GLY 26 1HA GLY 26 14.862 12.461 -1.689 188 H HIS 27 H HIS 27 13.877 9.763 -0.563 189 HA HIS 27 HA HIS 27 14.958 10.160 2.158 190 1HB HIS 27 2HB HIS 27 12.831 8.131 1.420 191 2HB HIS 27 1HB HIS 27 13.431 8.500 3.035 192 HD1 HIS 27 HD1 HIS 27 10.802 9.379 0.691 193 HD2 HIS 27 HD2 HIS 27 12.716 11.237 3.878 194 HE1 HIS 27 HE1 HIS 27 9.331 11.298 1.329 195 HE2 HIS 27 HE2 HIS 27 10.405 12.283 3.369 196 HA PRO 28 HA PRO 28 18.172 7.381 1.098 197 1HB PRO 28 2HB PRO 28 17.853 6.157 3.794 198 2HB PRO 28 1HB PRO 28 19.279 6.886 3.049 199 1HG PRO 28 2HG PRO 28 17.937 8.183 4.943 200 2HG PRO 28 1HG PRO 28 18.591 9.055 3.542 201 1HD PRO 28 2HD PRO 28 15.772 8.191 4.093 202 2HD PRO 28 1HD PRO 28 16.366 9.708 3.386 203 H ARG 29 H ARG 29 15.782 5.580 3.068 204 HA ARG 29 HA ARG 29 15.151 3.584 1.294 205 1HB ARG 29 2HB ARG 29 17.562 3.078 1.271 206 2HB ARG 29 1HB ARG 29 17.530 2.822 3.005 207 1HG ARG 29 2HG ARG 29 15.700 1.193 1.316 208 2HG ARG 29 1HG ARG 29 17.416 0.829 1.274 209 1HD ARG 29 2HD ARG 29 17.166 0.910 3.897 210 2HD ARG 29 1HD ARG 29 15.477 0.586 3.521 211 HE ARG 29 HE ARG 29 16.997 -1.244 2.089 212 1HH1 ARG 29 1HH1 ARG 29 16.325 -0.508 5.395 213 2HH1 ARG 29 2HH1 ARG 29 16.677 -2.114 5.923 214 1HH2 ARG 29 1HH2 ARG 29 17.416 -3.293 2.792 215 2HH2 ARG 29 2HH2 ARG 29 17.289 -3.665 4.477 216 H VAL 30 H VAL 30 13.284 3.776 2.313 217 HA VAL 30 HA VAL 30 13.025 2.628 5.029 218 HB VAL 30 HB VAL 30 11.262 4.778 3.815 219 1HG1 VAL 30 1HG1 VAL 30 10.029 3.329 5.338 220 2HG1 VAL 30 2HG1 VAL 30 10.255 4.928 6.051 221 3HG1 VAL 30 3HG1 VAL 30 11.253 3.573 6.586 222 1HG2 VAL 30 1HG2 VAL 30 12.246 6.289 5.479 223 2HG2 VAL 30 2HG2 VAL 30 13.470 5.660 4.373 224 3HG2 VAL 30 3HG2 VAL 30 13.332 5.001 6.004 225 H TRP 31 H TRP 31 11.576 0.950 5.250 226 HA TRP 31 HA TRP 31 10.102 0.157 2.817 227 1HB TRP 31 2HB TRP 31 11.382 -1.494 4.997 228 2HB TRP 31 1HB TRP 31 10.205 -2.177 3.877 229 HD1 TRP 31 HD1 TRP 31 13.592 -0.263 3.634 230 HE1 TRP 31 HE1 TRP 31 14.882 -1.202 1.614 231 HE3 TRP 31 HE3 TRP 31 10.119 -3.613 1.955 232 HZ2 TRP 31 HZ2 TRP 31 14.479 -3.131 -0.416 233 HZ3 TRP 31 HZ3 TRP 31 10.644 -4.970 -0.031 234 HH2 TRP 31 HH2 TRP 31 12.783 -4.731 -1.192 235 H LEU 32 H LEU 32 7.971 0.345 2.892 236 HA LEU 32 HA LEU 32 6.575 0.295 5.476 237 1HB LEU 32 2HB LEU 32 5.759 1.281 2.746 238 2HB LEU 32 1HB LEU 32 4.609 1.100 4.057 239 HG LEU 32 HG LEU 32 5.982 2.719 5.401 240 1HD1 LEU 32 1HD1 LEU 32 7.581 4.153 4.224 241 2HD1 LEU 32 2HD1 LEU 32 7.429 3.142 2.786 242 3HD1 LEU 32 3HD1 LEU 32 8.118 2.473 4.264 243 1HD2 LEU 32 1HD2 LEU 32 5.171 4.703 4.225 244 2HD2 LEU 32 2HD2 LEU 32 3.962 3.420 4.218 245 3HD2 LEU 32 3HD2 LEU 32 4.910 3.743 2.767 246 H GLN 33 H GLN 33 4.433 -0.777 5.536 247 HA GLN 33 HA GLN 33 4.281 -3.214 3.859 248 1HB GLN 33 2HB GLN 33 5.293 -3.699 6.086 249 2HB GLN 33 1HB GLN 33 3.848 -3.068 6.859 250 1HG GLN 33 2HG GLN 33 3.801 -5.481 6.847 251 2HG GLN 33 1HG GLN 33 2.523 -4.852 5.809 252 1HE2 GLN 33 1HE2 GLN 33 2.404 -6.780 4.662 253 2HE2 GLN 33 2HE2 GLN 33 3.621 -7.260 3.539 254 H ILE 34 H ILE 34 2.413 -3.104 2.761 255 HA ILE 34 HA ILE 34 0.223 -1.453 3.524 256 HB ILE 34 HB ILE 34 0.383 -3.614 1.412 257 1HG1 ILE 34 2HG1 ILE 34 0.595 -0.593 1.236 258 2HG1 ILE 34 1HG1 ILE 34 1.924 -1.732 1.046 259 1HG2 ILE 34 1HG2 ILE 34 -1.648 -2.658 0.468 260 2HG2 ILE 34 2HG2 ILE 34 -1.734 -1.492 1.787 261 3HG2 ILE 34 3HG2 ILE 34 -1.939 -3.211 2.117 262 1HD1 ILE 34 1HD1 ILE 34 0.806 -2.642 -0.956 263 2HD1 ILE 34 2HD1 ILE 34 1.208 -0.932 -1.103 264 3HD1 ILE 34 3HD1 ILE 34 -0.454 -1.418 -0.776 265 HA PRO 35 HA PRO 35 -1.676 -4.502 6.236 266 1HB PRO 35 2HB PRO 35 -3.529 -2.924 7.328 267 2HB PRO 35 1HB PRO 35 -1.809 -2.659 7.655 268 1HG PRO 35 2HG PRO 35 -3.596 -1.251 5.690 269 2HG PRO 35 1HG PRO 35 -2.467 -0.542 6.858 270 1HD PRO 35 2HD PRO 35 -1.846 -0.937 4.218 271 2HD PRO 35 1HD PRO 35 -0.629 -0.950 5.511 272 H GLU 36 H GLU 36 -3.093 -6.056 5.674 273 HA GLU 36 HA GLU 36 -4.959 -5.922 3.589 274 1HB GLU 36 2HB GLU 36 -4.606 -7.781 5.922 275 2HB GLU 36 1HB GLU 36 -5.977 -7.973 4.839 276 1HG GLU 36 2HG GLU 36 -3.091 -7.986 3.966 277 2HG GLU 36 1HG GLU 36 -4.046 -9.431 4.299 278 H ASP 37 H ASP 37 -5.215 -4.716 6.795 279 HA ASP 37 HA ASP 37 -8.024 -4.884 7.151 280 1HB ASP 37 2HB ASP 37 -6.233 -2.751 8.325 281 2HB ASP 37 1HB ASP 37 -7.715 -3.420 9.006 282 H THR 38 H THR 38 -5.943 -2.490 5.611 283 HA THR 38 HA THR 38 -8.283 -0.794 4.982 284 HB THR 38 HB THR 38 -6.733 1.038 4.602 285 HG1 THR 38 HG1 THR 38 -4.489 0.728 4.820 286 1HG2 THR 38 1HG2 THR 38 -5.763 1.310 6.838 287 2HG2 THR 38 2HG2 THR 38 -6.022 -0.402 7.166 288 3HG2 THR 38 3HG2 THR 38 -7.404 0.672 6.935 289 H GLY 39 H GLY 39 -5.284 -2.090 3.533 290 1HA GLY 39 2HA GLY 39 -5.204 -2.975 1.296 291 2HA GLY 39 1HA GLY 39 -6.558 -1.940 0.871 292 H TRP 40 H TRP 40 -4.526 -0.135 2.742 293 HA TRP 40 HA TRP 40 -2.622 0.660 0.702 294 1HB TRP 40 2HB TRP 40 -3.399 3.046 0.714 295 2HB TRP 40 1HB TRP 40 -4.534 1.935 -0.045 296 HD1 TRP 40 HD1 TRP 40 -6.919 1.684 1.045 297 HE1 TRP 40 HE1 TRP 40 -8.157 2.949 2.915 298 HE3 TRP 40 HE3 TRP 40 -2.976 4.271 3.032 299 HZ2 TRP 40 HZ2 TRP 40 -7.548 4.791 4.956 300 HZ3 TRP 40 HZ3 TRP 40 -3.393 5.762 4.946 301 HH2 TRP 40 HH2 TRP 40 -5.631 6.016 5.885 302 H VAL 41 H VAL 41 -1.051 2.279 1.509 303 HA VAL 41 HA VAL 41 -1.169 2.857 4.382 304 HB VAL 41 HB VAL 41 0.115 0.754 4.228 305 1HG1 VAL 41 1HG1 VAL 41 2.294 0.674 3.129 306 2HG1 VAL 41 2HG1 VAL 41 2.071 2.320 2.534 307 3HG1 VAL 41 3HG1 VAL 41 1.018 1.026 1.965 308 1HG2 VAL 41 1HG2 VAL 41 1.805 3.150 4.971 309 2HG2 VAL 41 2HG2 VAL 41 2.098 1.490 5.487 310 3HG2 VAL 41 3HG2 VAL 41 0.640 2.331 6.015 311 H GLU 42 H GLU 42 -0.573 4.917 4.779 312 HA GLU 42 HA GLU 42 0.679 6.419 2.587 313 1HB GLU 42 2HB GLU 42 -0.174 8.441 3.872 314 2HB GLU 42 1HB GLU 42 -1.386 7.397 3.153 315 1HG GLU 42 2HG GLU 42 -2.319 7.775 5.204 316 2HG GLU 42 1HG GLU 42 -1.433 6.286 5.521 317 H CYS 43 H CYS 43 2.452 7.768 2.888 318 HA CYS 43 HA CYS 43 4.072 7.112 5.255 319 1HB CYS 43 2HB CYS 43 5.129 6.549 3.144 320 2HB CYS 43 1HB CYS 43 4.909 8.196 2.563 321 HG CYS 43 HG CYS 43 7.600 7.883 3.164 322 HA PRO 44 HA PRO 44 3.319 11.326 6.674 323 1HB PRO 44 2HB PRO 44 4.960 11.154 8.862 324 2HB PRO 44 1HB PRO 44 3.315 10.510 8.817 325 1HG PRO 44 2HG PRO 44 5.918 9.074 8.421 326 2HG PRO 44 1HG PRO 44 4.500 8.581 9.368 327 1HD PRO 44 2HD PRO 44 4.980 7.583 6.916 328 2HD PRO 44 1HD PRO 44 3.327 7.891 7.488 329 H TYR 45 H TYR 45 6.265 9.914 5.608 330 HA TYR 45 HA TYR 45 7.895 12.286 5.943 331 1HB TYR 45 2HB TYR 45 8.414 9.712 4.424 332 2HB TYR 45 1HB TYR 45 9.596 10.993 4.668 333 HD1 TYR 45 HD2 TYR 45 7.747 8.258 6.280 334 HD2 TYR 45 HD1 TYR 45 10.648 11.327 6.828 335 HE1 TYR 45 HE2 TYR 45 8.423 7.230 8.405 336 HE2 TYR 45 HE1 TYR 45 11.335 10.304 8.954 337 HH TYR 45 HH TYR 45 10.437 8.816 10.661 338 H CYS 46 H CYS 46 5.391 11.772 3.998 339 HA CYS 46 HA CYS 46 4.544 13.097 2.359 340 1HB CYS 46 2HB CYS 46 7.352 14.170 2.062 341 2HB CYS 46 1HB CYS 46 5.972 14.735 1.128 342 HG CYS 46 HG CYS 46 5.129 16.441 2.845 343 H ASP 47 H ASP 47 5.670 10.379 2.044 344 HA ASP 47 HA ASP 47 6.092 10.339 -0.844 345 1HB ASP 47 2HB ASP 47 5.992 8.083 1.171 346 2HB ASP 47 1HB ASP 47 6.268 7.863 -0.554 347 H CYS 48 H CYS 48 3.508 10.795 1.001 348 HA CYS 48 HA CYS 48 1.287 10.813 0.591 349 1HB CYS 48 2HB CYS 48 2.114 9.825 -2.150 350 2HB CYS 48 1HB CYS 48 0.497 10.387 -1.734 351 HG CYS 48 HG CYS 48 2.128 12.283 -3.227 352 H LYS 49 H LYS 49 -0.333 9.007 -0.964 353 HA LYS 49 HA LYS 49 -0.374 6.818 0.976 354 1HB LYS 49 2HB LYS 49 -2.403 8.164 0.690 355 2HB LYS 49 1HB LYS 49 -2.456 7.741 -1.015 356 1HG LYS 49 2HG LYS 49 -2.774 5.375 -0.400 357 2HG LYS 49 1HG LYS 49 -2.775 5.833 1.301 358 1HD LYS 49 2HD LYS 49 -4.740 6.922 -0.723 359 2HD LYS 49 1HD LYS 49 -5.052 5.493 0.259 360 1HE LYS 49 2HE LYS 49 -6.109 7.323 1.346 361 2HE LYS 49 1HE LYS 49 -4.679 6.922 2.293 362 1HZ LYS 49 1HZ LYS 49 -3.529 8.792 1.332 363 2HZ LYS 49 2HZ LYS 49 -4.987 9.317 1.997 364 3HZ LYS 49 3HZ LYS 49 -4.842 9.138 0.324 365 H TYR 50 H TYR 50 0.208 4.786 0.464 366 HA TYR 50 HA TYR 50 0.599 4.061 -2.352 367 1HB TYR 50 2HB TYR 50 1.518 2.757 0.219 368 2HB TYR 50 1HB TYR 50 1.734 2.019 -1.363 369 HD1 TYR 50 HD2 TYR 50 3.121 3.240 -3.089 370 HD2 TYR 50 HD1 TYR 50 3.050 4.395 1.013 371 HE1 TYR 50 HE2 TYR 50 5.222 4.474 -3.405 372 HE2 TYR 50 HE1 TYR 50 5.150 5.635 0.700 373 HH TYR 50 HH TYR 50 6.358 6.517 -2.206 374 H VAL 51 H VAL 51 -1.234 3.326 -3.264 375 HA VAL 51 HA VAL 51 -3.125 1.704 -1.730 376 HB VAL 51 HB VAL 51 -3.303 2.770 -4.560 377 1HG1 VAL 51 1HG1 VAL 51 -4.646 0.745 -4.295 378 2HG1 VAL 51 2HG1 VAL 51 -5.676 2.169 -4.455 379 3HG1 VAL 51 3HG1 VAL 51 -5.425 1.438 -2.870 380 1HG2 VAL 51 1HG2 VAL 51 -4.906 4.381 -3.629 381 2HG2 VAL 51 2HG2 VAL 51 -3.314 4.551 -2.888 382 3HG2 VAL 51 3HG2 VAL 51 -4.613 3.738 -2.012 383 H LEU 52 H LEU 52 -3.362 -0.471 -1.947 384 HA LEU 52 HA LEU 52 -1.492 -1.894 -3.642 385 1HB LEU 52 2HB LEU 52 -1.883 -2.588 -1.313 386 2HB LEU 52 1HB LEU 52 -3.554 -2.945 -1.698 387 HG LEU 52 HG LEU 52 -2.803 -4.721 -3.255 388 1HD1 LEU 52 1HD1 LEU 52 -0.629 -3.816 -3.864 389 2HD1 LEU 52 2HD1 LEU 52 -0.469 -5.452 -3.228 390 3HD1 LEU 52 3HD1 LEU 52 -0.045 -4.069 -2.218 391 1HD2 LEU 52 1HD2 LEU 52 -3.366 -5.285 -0.945 392 2HD2 LEU 52 2HD2 LEU 52 -1.702 -4.976 -0.451 393 3HD2 LEU 52 3HD2 LEU 52 -2.061 -6.309 -1.547 394 H LYS 53 H LYS 53 -1.987 -2.213 -5.694 395 HA LYS 53 HA LYS 53 -4.509 -2.213 -6.883 396 1HB LYS 53 2HB LYS 53 -2.730 -1.863 -8.343 397 2HB LYS 53 1HB LYS 53 -1.790 -3.193 -7.694 398 1HG LYS 53 2HG LYS 53 -4.313 -3.780 -9.196 399 2HG LYS 53 1HG LYS 53 -2.850 -3.344 -10.083 400 1HD LYS 53 2HD LYS 53 -1.643 -5.171 -8.905 401 2HD LYS 53 1HD LYS 53 -3.155 -5.634 -8.129 402 1HE LYS 53 2HE LYS 53 -4.132 -6.091 -10.340 403 2HE LYS 53 1HE LYS 53 -2.596 -5.658 -11.095 404 1HZ LYS 53 1HZ LYS 53 -2.707 -8.018 -10.881 405 2HZ LYS 53 2HZ LYS 53 -3.096 -7.921 -9.239 406 3HZ LYS 53 3HZ LYS 53 -1.558 -7.457 -9.771 407 H GLY 54 H GLY 54 -6.016 -3.765 -7.357 408 1HA GLY 54 2HA GLY 54 -7.141 -5.777 -7.284 409 2HA GLY 54 1HA GLY 54 -5.579 -6.573 -7.168 410 H SER 55 H SER 55 -7.131 -4.263 -4.968 411 HA SER 55 HA SER 55 -7.340 -6.315 -2.878 412 1HB SER 55 2HB SER 55 -5.079 -5.346 -2.623 413 2HB SER 55 1HB SER 55 -5.784 -3.736 -2.498 414 HG SER 55 HG SER 55 -5.586 -5.730 -0.614 415 H LYS 56 H LYS 56 -7.939 -4.715 -0.724 416 HA LYS 56 HA LYS 56 -10.660 -4.155 -1.129 417 1HB LYS 56 2HB LYS 56 -8.837 -3.233 1.106 418 2HB LYS 56 1HB LYS 56 -10.597 -3.206 1.150 419 1HG LYS 56 2HG LYS 56 -10.626 -5.648 0.906 420 2HG LYS 56 1HG LYS 56 -8.864 -5.660 0.919 421 1HD LYS 56 2HD LYS 56 -8.828 -4.778 3.173 422 2HD LYS 56 1HD LYS 56 -10.584 -4.605 3.166 423 1HE LYS 56 2HE LYS 56 -9.079 -7.214 2.939 424 2HE LYS 56 1HE LYS 56 -9.855 -6.603 4.401 425 1HZ LYS 56 1HZ LYS 56 -11.982 -6.691 3.269 426 2HZ LYS 56 2HZ LYS 56 -11.250 -8.208 3.259 427 3HZ LYS 56 3HZ LYS 56 -11.245 -7.261 1.858 428 H ALA 57 H ALA 57 -7.869 -2.121 -1.483 429 HA ALA 57 HA ALA 57 -9.470 0.329 -1.553 430 1HB ALA 57 1HB ALA 57 -7.367 0.357 -0.315 431 2HB ALA 57 2HB ALA 57 -7.334 1.504 -1.656 432 3HB ALA 57 3HB ALA 57 -6.484 -0.037 -1.790 433 H ASP 58 H ASP 58 -8.286 -1.976 -3.784 434 HA ASP 58 HA ASP 58 -8.912 -0.191 -6.027 435 1HB ASP 58 2HB ASP 58 -6.496 -0.024 -5.792 436 2HB ASP 58 1HB ASP 58 -6.344 -1.778 -5.776 437 H ALA 59 H ALA 59 -10.482 -1.195 -7.109 438 HA ALA 59 HA ALA 59 -10.140 -4.038 -7.813 439 1HB ALA 59 1HB ALA 59 -12.754 -2.765 -6.971 440 2HB ALA 59 2HB ALA 59 -11.807 -3.910 -6.019 441 3HB ALA 59 3HB ALA 59 -12.541 -4.425 -7.539 442 H LEU 60 H LEU 60 -12.279 -1.255 -8.502 443 HA LEU 60 HA LEU 60 -11.686 -1.602 -11.378 444 1HB LEU 60 2HB LEU 60 -14.261 -0.643 -10.110 445 2HB LEU 60 1HB LEU 60 -13.935 -0.652 -11.834 446 HG LEU 60 HG LEU 60 -14.095 -3.101 -10.060 447 1HD1 LEU 60 1HD1 LEU 60 -16.145 -3.602 -11.352 448 2HD1 LEU 60 2HD1 LEU 60 -16.020 -2.019 -12.122 449 3HD1 LEU 60 3HD1 LEU 60 -16.287 -2.136 -10.382 450 1HD2 LEU 60 1HD2 LEU 60 -13.959 -4.375 -12.155 451 2HD2 LEU 60 2HD2 LEU 60 -12.504 -3.416 -11.886 452 3HD2 LEU 60 3HD2 LEU 60 -13.714 -2.876 -13.053 453 H GLU 61 H GLU 61 -13.225 0.963 -9.380 454 HA GLU 61 HA GLU 61 -12.756 3.189 -9.134 455 1HB GLU 61 2HB GLU 61 -9.909 2.204 -9.480 456 2HB GLU 61 1HB GLU 61 -10.384 3.730 -8.747 457 1HG GLU 61 2HG GLU 61 -11.112 1.008 -7.677 458 2HG GLU 61 1HG GLU 61 -9.760 1.986 -7.108 459 H HIS 62 H HIS 62 -10.413 4.609 -10.318 460 HA HIS 62 HA HIS 62 -11.306 4.816 -13.102 461 1HB HIS 62 2HB HIS 62 -9.306 6.491 -11.556 462 2HB HIS 62 1HB HIS 62 -9.856 6.812 -13.198 463 HD1 HIS 62 HD1 HIS 62 -12.852 6.576 -12.953 464 HD2 HIS 62 HD2 HIS 62 -10.502 8.414 -10.060 465 HE1 HIS 62 HE1 HIS 62 -14.393 8.112 -11.714 466 HE2 HIS 62 HE2 HIS 62 -12.902 9.384 -10.144 467 H HIS 63 H HIS 63 -9.628 2.604 -11.816 468 HA HIS 63 HA HIS 63 -6.986 2.685 -12.812 469 1HB HIS 63 2HB HIS 63 -7.961 1.183 -10.987 470 2HB HIS 63 1HB HIS 63 -8.626 0.192 -12.277 471 HD1 HIS 63 HD1 HIS 63 -6.106 -0.111 -10.023 472 HD2 HIS 63 HD2 HIS 63 -6.064 -0.233 -14.183 473 HE1 HIS 63 HE1 HIS 63 -4.035 -1.391 -10.644 474 HE2 HIS 63 HE2 HIS 63 -4.084 -1.544 -13.154 475 H HIS 64 H HIS 64 -6.756 3.099 -14.970 476 HA HIS 64 HA HIS 64 -8.376 1.549 -16.889 477 1HB HIS 64 2HB HIS 64 -7.733 3.359 -18.522 478 2HB HIS 64 1HB HIS 64 -8.729 3.898 -17.175 479 HD1 HIS 64 HD1 HIS 64 -7.539 5.351 -15.338 480 HD2 HIS 64 HD2 HIS 64 -5.229 4.563 -18.704 481 HE1 HIS 64 HE1 HIS 64 -5.623 6.962 -15.228 482 HE2 HIS 64 HE2 HIS 64 -4.160 6.373 -17.187 483 H HIS 65 H HIS 65 -7.437 0.064 -18.150 484 HA HIS 65 HA HIS 65 -4.578 -0.393 -17.984 485 1HB HIS 65 2HB HIS 65 -5.018 -2.433 -19.256 486 2HB HIS 65 1HB HIS 65 -6.172 -2.289 -17.938 487 HD1 HIS 65 HD1 HIS 65 -5.995 -1.637 -21.682 488 HD2 HIS 65 HD2 HIS 65 -8.784 -2.544 -18.731 489 HE1 HIS 65 HE1 HIS 65 -8.163 -2.002 -22.893 490 HE2 HIS 65 HE2 HIS 65 -9.859 -2.404 -21.084 491 H HIS 66 H HIS 66 -5.408 2.050 -19.344 492 HA HIS 66 HA HIS 66 -4.973 3.316 -21.158 493 1HB HIS 66 2HB HIS 66 -2.727 2.524 -21.187 494 2HB HIS 66 1HB HIS 66 -3.204 0.977 -21.877 495 HD1 HIS 66 HD1 HIS 66 -2.455 0.848 -24.225 496 HD2 HIS 66 HD2 HIS 66 -3.660 4.694 -23.224 497 HE1 HIS 66 HE1 HIS 66 -2.240 2.188 -26.333 498 HE2 HIS 66 HE2 HIS 66 -3.185 4.441 -25.750 499 H HIS 67 H HIS 67 -6.396 3.809 -22.662 500 HA HIS 67 HA HIS 67 -7.901 1.740 -24.033 501 1HB HIS 67 2HB HIS 67 -9.100 3.745 -25.064 502 2HB HIS 67 1HB HIS 67 -9.248 3.541 -23.324 503 HD1 HIS 67 HD1 HIS 67 -7.106 5.541 -25.757 504 HD2 HIS 67 HD2 HIS 67 -8.726 5.819 -21.943 505 HE1 HIS 67 HE1 HIS 67 -6.535 7.841 -24.949 506 HE2 HIS 67 HE2 HIS 67 -7.738 8.064 -22.762 Start of MODEL 10 1 1H MET 1 1H MET 1 -9.497 24.899 -9.828 2 2H MET 1 2H MET 1 -8.376 24.987 -11.090 3 3H MET 1 3H MET 1 -9.472 26.250 -10.847 4 HA MET 1 HA MET 1 -7.254 26.825 -10.066 5 1HB MET 1 2HB MET 1 -9.413 26.540 -7.966 6 2HB MET 1 1HB MET 1 -7.948 27.486 -7.730 7 1HG MET 1 2HG MET 1 -10.070 27.972 -9.814 8 2HG MET 1 1HG MET 1 -9.790 28.924 -8.355 9 1HE MET 1 1HE MET 1 -9.967 30.263 -11.243 10 2HE MET 1 2HE MET 1 -8.614 31.390 -11.155 11 3HE MET 1 3HE MET 1 -9.662 31.165 -9.757 12 H THR 2 H THR 2 -7.713 23.660 -9.778 13 HA THR 2 HA THR 2 -6.101 23.215 -7.361 14 HB THR 2 HB THR 2 -6.532 20.804 -7.772 15 HG1 THR 2 HG1 THR 2 -8.262 20.440 -9.441 16 1HG2 THR 2 1HG2 THR 2 -8.076 22.082 -6.360 17 2HG2 THR 2 2HG2 THR 2 -8.932 20.833 -7.263 18 3HG2 THR 2 3HG2 THR 2 -9.027 22.516 -7.780 19 H ILE 3 H ILE 3 -3.983 22.599 -7.402 20 HA ILE 3 HA ILE 3 -2.590 22.329 -9.921 21 HB ILE 3 HB ILE 3 -0.556 22.109 -8.701 22 1HG1 ILE 3 2HG1 ILE 3 -1.349 20.474 -6.980 23 2HG1 ILE 3 1HG1 ILE 3 -0.363 21.764 -6.308 24 1HG2 ILE 3 1HG2 ILE 3 -1.454 24.352 -8.777 25 2HG2 ILE 3 2HG2 ILE 3 -0.590 24.103 -7.259 26 3HG2 ILE 3 3HG2 ILE 3 -2.355 24.076 -7.285 27 1HD1 ILE 3 1HD1 ILE 3 -3.350 21.474 -6.128 28 2HD1 ILE 3 2HD1 ILE 3 -2.456 22.891 -5.579 29 3HD1 ILE 3 3HD1 ILE 3 -2.175 21.323 -4.825 30 H GLN 4 H GLN 4 -4.135 20.224 -7.708 31 HA GLN 4 HA GLN 4 -4.591 18.019 -7.696 32 1HB GLN 4 2HB GLN 4 -3.398 18.069 -10.473 33 2HB GLN 4 1HB GLN 4 -4.235 16.689 -9.772 34 1HG GLN 4 2HG GLN 4 -6.259 18.112 -9.524 35 2HG GLN 4 1HG GLN 4 -5.408 19.401 -10.373 36 1HE2 GLN 4 1HE2 GLN 4 -4.077 17.520 -12.193 37 2HE2 GLN 4 2HE2 GLN 4 -5.291 17.010 -13.309 38 H ALA 5 H ALA 5 -3.380 17.222 -6.077 39 HA ALA 5 HA ALA 5 -0.688 16.187 -6.727 40 1HB ALA 5 1HB ALA 5 -0.707 17.815 -4.900 41 2HB ALA 5 2HB ALA 5 -0.231 16.216 -4.324 42 3HB ALA 5 3HB ALA 5 -1.860 16.820 -4.017 43 HA PRO 6 HA PRO 6 -3.205 12.355 -6.552 44 1HB PRO 6 2HB PRO 6 -0.919 11.244 -8.051 45 2HB PRO 6 1HB PRO 6 -2.631 11.278 -8.475 46 1HG PRO 6 2HG PRO 6 -0.830 12.823 -9.743 47 2HG PRO 6 1HG PRO 6 -2.490 13.370 -9.441 48 1HD PRO 6 2HD PRO 6 0.028 14.059 -7.957 49 2HD PRO 6 1HD PRO 6 -1.314 15.113 -8.448 50 H GLU 7 H GLU 7 -2.734 12.289 -4.263 51 HA GLU 7 HA GLU 7 -0.318 11.158 -3.281 52 1HB GLU 7 2HB GLU 7 -1.440 11.054 -1.115 53 2HB GLU 7 1HB GLU 7 -1.741 12.607 -1.885 54 1HG GLU 7 2HG GLU 7 -3.943 11.769 -2.642 55 2HG GLU 7 1HG GLU 7 -3.640 10.263 -1.780 56 H THR 8 H THR 8 -3.124 9.893 -4.566 57 HA THR 8 HA THR 8 -2.951 7.254 -3.354 58 HB THR 8 HB THR 8 -4.771 8.206 -5.589 59 HG1 THR 8 HG1 THR 8 -5.399 9.378 -3.872 60 1HG2 THR 8 1HG2 THR 8 -4.973 5.799 -3.770 61 2HG2 THR 8 2HG2 THR 8 -4.577 5.766 -5.487 62 3HG2 THR 8 3HG2 THR 8 -6.174 6.292 -4.962 63 H LYS 9 H LYS 9 -1.305 5.979 -4.072 64 HA LYS 9 HA LYS 9 -0.747 5.941 -6.980 65 1HB LYS 9 2HB LYS 9 1.246 5.603 -4.720 66 2HB LYS 9 1HB LYS 9 1.617 5.599 -6.444 67 1HG LYS 9 2HG LYS 9 0.958 7.914 -6.644 68 2HG LYS 9 1HG LYS 9 0.407 7.936 -4.971 69 1HD LYS 9 2HD LYS 9 2.772 7.454 -4.273 70 2HD LYS 9 1HD LYS 9 3.249 7.653 -5.961 71 1HE LYS 9 2HE LYS 9 1.976 9.741 -4.183 72 2HE LYS 9 1HE LYS 9 3.647 9.712 -4.742 73 1HZ LYS 9 1HZ LYS 9 2.771 9.889 -7.037 74 2HZ LYS 9 2HZ LYS 9 2.423 11.237 -6.077 75 3HZ LYS 9 3HZ LYS 9 1.216 10.105 -6.407 76 H ILE 10 H ILE 10 -1.000 4.051 -7.927 77 HA ILE 10 HA ILE 10 -1.791 1.756 -6.348 78 HB ILE 10 HB ILE 10 -1.671 2.126 -9.351 79 1HG1 ILE 10 2HG1 ILE 10 -3.270 3.649 -8.247 80 2HG1 ILE 10 1HG1 ILE 10 -4.105 2.433 -9.209 81 1HG2 ILE 10 1HG2 ILE 10 -1.555 -0.226 -8.784 82 2HG2 ILE 10 2HG2 ILE 10 -3.144 0.151 -9.451 83 3HG2 ILE 10 3HG2 ILE 10 -2.947 -0.067 -7.711 84 1HD1 ILE 10 1HD1 ILE 10 -5.247 2.804 -7.113 85 2HD1 ILE 10 2HD1 ILE 10 -3.780 2.424 -6.213 86 3HD1 ILE 10 3HD1 ILE 10 -4.584 1.170 -7.159 87 H VAL 11 H VAL 11 -0.463 0.171 -5.729 88 HA VAL 11 HA VAL 11 1.840 -0.562 -7.432 89 HB VAL 11 HB VAL 11 3.169 -1.053 -5.403 90 1HG1 VAL 11 1HG1 VAL 11 3.465 1.095 -6.519 91 2HG1 VAL 11 2HG1 VAL 11 3.674 1.267 -4.775 92 3HG1 VAL 11 3HG1 VAL 11 2.176 1.800 -5.542 93 1HG2 VAL 11 1HG2 VAL 11 1.354 -1.448 -3.823 94 2HG2 VAL 11 2HG2 VAL 11 0.883 0.250 -3.913 95 3HG2 VAL 11 3HG2 VAL 11 2.439 -0.197 -3.212 96 H ASP 12 H ASP 12 2.414 -2.801 -7.430 97 HA ASP 12 HA ASP 12 0.209 -4.575 -6.710 98 1HB ASP 12 2HB ASP 12 1.332 -6.253 -8.069 99 2HB ASP 12 1HB ASP 12 1.233 -4.737 -8.959 100 H LYS 13 H LYS 13 3.207 -3.644 -5.378 101 HA LYS 13 HA LYS 13 3.530 -6.140 -3.869 102 1HB LYS 13 2HB LYS 13 5.306 -3.694 -4.042 103 2HB LYS 13 1HB LYS 13 5.670 -5.130 -3.094 104 1HG LYS 13 2HG LYS 13 5.704 -6.473 -5.153 105 2HG LYS 13 1HG LYS 13 5.360 -5.019 -6.092 106 1HD LYS 13 2HD LYS 13 7.465 -4.017 -5.289 107 2HD LYS 13 1HD LYS 13 7.809 -5.491 -4.380 108 1HE LYS 13 2HE LYS 13 7.813 -6.763 -6.500 109 2HE LYS 13 1HE LYS 13 7.538 -5.264 -7.383 110 1HZ LYS 13 1HZ LYS 13 9.904 -5.857 -5.691 111 2HZ LYS 13 2HZ LYS 13 9.647 -4.433 -6.568 112 3HZ LYS 13 3HZ LYS 13 9.868 -5.896 -7.378 113 H SER 14 H SER 14 3.383 -6.276 -1.652 114 HA SER 14 HA SER 14 1.754 -4.274 -0.341 115 1HB SER 14 2HB SER 14 2.958 -6.794 0.836 116 2HB SER 14 1HB SER 14 1.662 -5.824 1.532 117 HG SER 14 HG SER 14 0.583 -7.388 0.511 118 H ARG 15 H ARG 15 5.132 -5.069 -0.443 119 HA ARG 15 HA ARG 15 5.605 -3.060 1.667 120 1HB ARG 15 2HB ARG 15 7.820 -4.145 2.020 121 2HB ARG 15 1HB ARG 15 6.443 -5.158 2.431 122 1HG ARG 15 2HG ARG 15 6.702 -6.206 0.137 123 2HG ARG 15 1HG ARG 15 8.255 -5.373 0.040 124 1HD ARG 15 2HD ARG 15 8.479 -7.696 0.843 125 2HD ARG 15 1HD ARG 15 9.033 -6.516 2.033 126 HE ARG 15 HE ARG 15 6.306 -7.188 2.460 127 1HH1 ARG 15 1HH1 ARG 15 9.485 -8.458 2.892 128 2HH1 ARG 15 2HH1 ARG 15 9.023 -9.406 4.261 129 1HH2 ARG 15 1HH2 ARG 15 5.740 -8.405 4.202 130 2HH2 ARG 15 2HH2 ARG 15 6.925 -9.392 4.988 131 H VAL 16 H VAL 16 6.404 -1.218 1.020 132 HA VAL 16 HA VAL 16 7.771 -1.051 -1.601 133 HB VAL 16 HB VAL 16 5.993 1.047 -0.321 134 1HG1 VAL 16 1HG1 VAL 16 7.296 0.977 -3.049 135 2HG1 VAL 16 2HG1 VAL 16 7.739 2.035 -1.710 136 3HG1 VAL 16 3HG1 VAL 16 6.165 2.206 -2.483 137 1HG2 VAL 16 1HG2 VAL 16 4.380 0.515 -2.092 138 2HG2 VAL 16 2HG2 VAL 16 4.691 -0.887 -1.068 139 3HG2 VAL 16 3HG2 VAL 16 5.432 -0.778 -2.666 140 H ALA 17 H ALA 17 9.594 0.215 -1.775 141 HA ALA 17 HA ALA 17 10.831 1.098 0.730 142 1HB ALA 17 1HB ALA 17 12.132 -0.347 -0.755 143 2HB ALA 17 2HB ALA 17 12.899 1.229 -0.559 144 3HB ALA 17 3HB ALA 17 12.013 0.858 -2.039 145 H CYS 18 H CYS 18 10.337 3.127 1.314 146 HA CYS 18 HA CYS 18 9.923 5.219 -0.659 147 1HB CYS 18 2HB CYS 18 9.862 5.298 2.366 148 2HB CYS 18 1HB CYS 18 9.504 6.672 1.325 149 HG CYS 18 HG CYS 18 7.320 5.274 0.083 150 H ASP 19 H ASP 19 11.911 5.598 -1.627 151 HA ASP 19 HA ASP 19 14.209 6.309 -0.014 152 1HB ASP 19 2HB ASP 19 13.749 6.420 -3.010 153 2HB ASP 19 1HB ASP 19 15.277 6.803 -2.220 154 H GLY 20 H GLY 20 12.914 8.194 -2.756 155 1HA GLY 20 2HA GLY 20 11.766 10.332 -1.542 156 2HA GLY 20 1HA GLY 20 13.478 10.665 -1.353 157 H GLY 21 H GLY 21 12.307 12.560 -2.642 158 1HA GLY 21 2HA GLY 21 12.261 12.118 -5.513 159 2HA GLY 21 1HA GLY 21 12.015 13.648 -4.683 160 H GLU 22 H GLU 22 13.677 15.086 -4.588 161 HA GLU 22 HA GLU 22 16.196 14.489 -5.842 162 1HB GLU 22 2HB GLU 22 15.239 16.908 -4.285 163 2HB GLU 22 1HB GLU 22 16.817 16.807 -5.051 164 1HG GLU 22 2HG GLU 22 15.298 18.071 -6.437 165 2HG GLU 22 1HG GLU 22 15.733 16.568 -7.244 166 H GLY 23 H GLY 23 18.306 14.966 -4.674 167 1HA GLY 23 2HA GLY 23 18.905 13.148 -2.741 168 2HA GLY 23 1HA GLY 23 19.802 14.641 -2.946 169 H ALA 24 H ALA 24 18.112 16.556 -2.034 170 HA ALA 24 HA ALA 24 18.327 16.384 0.769 171 1HB ALA 24 1HB ALA 24 17.081 18.485 0.819 172 2HB ALA 24 2HB ALA 24 16.612 18.259 -0.866 173 3HB ALA 24 3HB ALA 24 18.307 18.508 -0.449 174 H LEU 25 H LEU 25 15.672 15.605 -1.398 175 HA LEU 25 HA LEU 25 13.793 15.207 0.806 176 1HB LEU 25 2HB LEU 25 13.449 14.787 -2.171 177 2HB LEU 25 1HB LEU 25 12.170 14.671 -0.976 178 HG LEU 25 HG LEU 25 13.706 17.177 -1.693 179 1HD1 LEU 25 1HD1 LEU 25 12.126 16.476 -3.423 180 2HD1 LEU 25 2HD1 LEU 25 11.596 17.953 -2.622 181 3HD1 LEU 25 3HD1 LEU 25 10.833 16.412 -2.226 182 1HD2 LEU 25 1HD2 LEU 25 13.108 17.169 0.663 183 2HD2 LEU 25 2HD2 LEU 25 11.435 16.777 0.257 184 3HD2 LEU 25 3HD2 LEU 25 12.122 18.332 -0.223 185 H GLY 26 H GLY 26 16.250 13.441 -0.443 186 1HA GLY 26 2HA GLY 26 15.008 10.850 -0.648 187 2HA GLY 26 1HA GLY 26 16.730 11.189 -0.662 188 H HIS 27 H HIS 27 15.787 8.992 0.650 189 HA HIS 27 HA HIS 27 16.386 9.629 3.457 190 1HB HIS 27 2HB HIS 27 14.083 7.879 2.536 191 2HB HIS 27 1HB HIS 27 14.615 8.045 4.209 192 HD1 HIS 27 HD1 HIS 27 12.812 9.885 1.489 193 HD2 HIS 27 HD2 HIS 27 13.857 10.433 5.470 194 HE1 HIS 27 HE1 HIS 27 11.485 11.868 2.262 195 HE2 HIS 27 HE2 HIS 27 12.355 12.335 4.577 196 HA PRO 28 HA PRO 28 19.135 6.210 3.159 197 1HB PRO 28 2HB PRO 28 19.167 5.176 5.663 198 2HB PRO 28 1HB PRO 28 19.833 6.769 5.283 199 1HG PRO 28 2HG PRO 28 17.156 6.067 6.447 200 2HG PRO 28 1HG PRO 28 18.301 7.322 6.960 201 1HD PRO 28 2HD PRO 28 16.139 7.873 5.424 202 2HD PRO 28 1HD PRO 28 17.662 8.773 5.277 203 H ARG 29 H ARG 29 16.219 5.504 2.537 204 HA ARG 29 HA ARG 29 15.251 3.719 1.660 205 1HB ARG 29 2HB ARG 29 17.282 2.769 0.959 206 2HB ARG 29 1HB ARG 29 17.784 2.401 2.596 207 1HG ARG 29 2HG ARG 29 15.386 1.037 1.450 208 2HG ARG 29 1HG ARG 29 17.006 0.511 1.005 209 1HD ARG 29 2HD ARG 29 17.403 0.603 3.595 210 2HD ARG 29 1HD ARG 29 15.654 0.453 3.653 211 HE ARG 29 HE ARG 29 16.782 -1.518 1.949 212 1HH1 ARG 29 1HH1 ARG 29 16.405 -0.749 5.285 213 2HH1 ARG 29 2HH1 ARG 29 16.468 -2.401 5.784 214 1HH2 ARG 29 1HH2 ARG 29 16.863 -3.630 2.603 215 2HH2 ARG 29 2HH2 ARG 29 16.696 -4.011 4.278 216 H VAL 30 H VAL 30 13.522 3.816 2.770 217 HA VAL 30 HA VAL 30 13.264 2.248 5.273 218 HB VAL 30 HB VAL 30 11.607 4.650 4.439 219 1HG1 VAL 30 1HG1 VAL 30 10.652 4.519 6.702 220 2HG1 VAL 30 2HG1 VAL 30 11.571 3.044 7.002 221 3HG1 VAL 30 3HG1 VAL 30 10.315 3.063 5.764 222 1HG2 VAL 30 1HG2 VAL 30 12.713 5.820 6.309 223 2HG2 VAL 30 2HG2 VAL 30 13.858 5.332 5.059 224 3HG2 VAL 30 3HG2 VAL 30 13.751 4.415 6.562 225 H TRP 31 H TRP 31 11.822 0.589 5.253 226 HA TRP 31 HA TRP 31 10.155 0.259 2.848 227 1HB TRP 31 2HB TRP 31 11.293 -1.744 4.800 228 2HB TRP 31 1HB TRP 31 10.065 -2.174 3.610 229 HD1 TRP 31 HD1 TRP 31 13.723 -0.971 3.799 230 HE1 TRP 31 HE1 TRP 31 14.890 -1.594 1.589 231 HE3 TRP 31 HE3 TRP 31 9.686 -2.758 1.228 232 HZ2 TRP 31 HZ2 TRP 31 14.195 -2.703 -0.904 233 HZ3 TRP 31 HZ3 TRP 31 10.020 -3.585 -1.068 234 HH2 TRP 31 HH2 TRP 31 12.229 -3.556 -2.111 235 H LEU 32 H LEU 32 8.047 0.488 2.981 236 HA LEU 32 HA LEU 32 6.701 0.354 5.598 237 1HB LEU 32 2HB LEU 32 5.885 1.626 2.976 238 2HB LEU 32 1HB LEU 32 4.785 1.447 4.328 239 HG LEU 32 HG LEU 32 6.366 2.833 5.706 240 1HD1 LEU 32 1HD1 LEU 32 8.009 4.223 4.530 241 2HD1 LEU 32 2HD1 LEU 32 7.694 3.330 3.042 242 3HD1 LEU 32 3HD1 LEU 32 8.405 2.508 4.429 243 1HD2 LEU 32 1HD2 LEU 32 5.220 4.119 3.228 244 2HD2 LEU 32 2HD2 LEU 32 5.661 4.959 4.715 245 3HD2 LEU 32 3HD2 LEU 32 4.351 3.781 4.725 246 H GLN 33 H GLN 33 4.755 -0.830 5.842 247 HA GLN 33 HA GLN 33 4.358 -3.004 3.859 248 1HB GLN 33 2HB GLN 33 5.461 -3.766 5.948 249 2HB GLN 33 1HB GLN 33 4.104 -3.157 6.883 250 1HG GLN 33 2HG GLN 33 3.881 -5.524 6.668 251 2HG GLN 33 1HG GLN 33 2.629 -4.766 5.689 252 1HE2 GLN 33 1HE2 GLN 33 2.725 -4.958 3.454 253 2HE2 GLN 33 2HE2 GLN 33 3.790 -6.065 2.667 254 H ILE 34 H ILE 34 2.508 -2.571 2.840 255 HA ILE 34 HA ILE 34 0.371 -1.016 3.758 256 HB ILE 34 HB ILE 34 0.330 -3.195 1.652 257 1HG1 ILE 34 2HG1 ILE 34 0.762 -0.207 1.364 258 2HG1 ILE 34 1HG1 ILE 34 2.011 -1.437 1.216 259 1HG2 ILE 34 1HG2 ILE 34 -1.630 -2.033 0.734 260 2HG2 ILE 34 2HG2 ILE 34 -1.603 -0.916 2.098 261 3HG2 ILE 34 3HG2 ILE 34 -1.929 -2.628 2.368 262 1HD1 ILE 34 1HD1 ILE 34 -0.376 -1.104 -0.587 263 2HD1 ILE 34 2HD1 ILE 34 0.856 -2.358 -0.734 264 3HD1 ILE 34 3HD1 ILE 34 1.291 -0.664 -0.958 265 HA PRO 35 HA PRO 35 -1.786 -4.104 6.265 266 1HB PRO 35 2HB PRO 35 -3.822 -2.485 7.078 267 2HB PRO 35 1HB PRO 35 -2.218 -2.465 7.810 268 1HG PRO 35 2HG PRO 35 -3.459 -0.536 5.937 269 2HG PRO 35 1HG PRO 35 -2.238 -0.266 7.185 270 1HD PRO 35 2HD PRO 35 -1.773 -0.488 4.421 271 2HD PRO 35 1HD PRO 35 -0.546 -0.546 5.697 272 H GLU 36 H GLU 36 -3.000 -5.621 5.354 273 HA GLU 36 HA GLU 36 -4.070 -5.372 2.794 274 1HB GLU 36 2HB GLU 36 -4.637 -7.483 4.888 275 2HB GLU 36 1HB GLU 36 -5.093 -7.615 3.198 276 1HG GLU 36 2HG GLU 36 -3.115 -8.893 3.521 277 2HG GLU 36 1HG GLU 36 -2.675 -7.459 2.599 278 H ASP 37 H ASP 37 -5.716 -5.173 5.924 279 HA ASP 37 HA ASP 37 -8.334 -5.291 4.712 280 1HB ASP 37 2HB ASP 37 -7.745 -6.260 6.965 281 2HB ASP 37 1HB ASP 37 -7.683 -4.610 7.582 282 H THR 38 H THR 38 -6.153 -2.802 4.912 283 HA THR 38 HA THR 38 -8.307 -0.771 4.870 284 HB THR 38 HB THR 38 -6.660 0.943 5.149 285 HG1 THR 38 HG1 THR 38 -4.470 0.570 4.947 286 1HG2 THR 38 1HG2 THR 38 -7.222 -0.242 7.223 287 2HG2 THR 38 2HG2 THR 38 -5.553 0.330 7.253 288 3HG2 THR 38 3HG2 THR 38 -5.898 -1.372 6.943 289 H GLY 39 H GLY 39 -5.437 -1.891 3.112 290 1HA GLY 39 2HA GLY 39 -5.461 -2.333 0.765 291 2HA GLY 39 1HA GLY 39 -6.747 -1.149 0.578 292 H TRP 40 H TRP 40 -4.480 0.175 2.630 293 HA TRP 40 HA TRP 40 -2.681 1.207 0.614 294 1HB TRP 40 2HB TRP 40 -3.382 3.574 0.890 295 2HB TRP 40 1HB TRP 40 -4.637 2.585 0.149 296 HD1 TRP 40 HD1 TRP 40 -6.850 2.110 1.605 297 HE1 TRP 40 HE1 TRP 40 -7.855 3.327 3.638 298 HE3 TRP 40 HE3 TRP 40 -2.764 4.861 3.025 299 HZ2 TRP 40 HZ2 TRP 40 -7.032 5.202 5.577 300 HZ3 TRP 40 HZ3 TRP 40 -2.964 6.341 4.979 301 HH2 TRP 40 HH2 TRP 40 -5.059 6.507 6.228 302 H VAL 41 H VAL 41 -0.998 2.554 1.468 303 HA VAL 41 HA VAL 41 -0.923 2.871 4.399 304 HB VAL 41 HB VAL 41 0.457 0.889 3.782 305 1HG1 VAL 41 1HG1 VAL 41 2.549 1.181 2.556 306 2HG1 VAL 41 2HG1 VAL 41 2.160 2.875 2.270 307 3HG1 VAL 41 3HG1 VAL 41 1.165 1.609 1.551 308 1HG2 VAL 41 1HG2 VAL 41 2.459 1.544 5.037 309 2HG2 VAL 41 2HG2 VAL 41 1.000 2.204 5.776 310 3HG2 VAL 41 3HG2 VAL 41 2.049 3.245 4.814 311 H GLU 42 H GLU 42 -0.013 4.793 5.110 312 HA GLU 42 HA GLU 42 0.739 6.703 2.993 313 1HB GLU 42 2HB GLU 42 -1.262 7.252 4.378 314 2HB GLU 42 1HB GLU 42 -0.229 7.308 5.798 315 1HG GLU 42 2HG GLU 42 0.962 9.203 4.948 316 2HG GLU 42 1HG GLU 42 0.156 9.071 3.385 317 H CYS 43 H CYS 43 2.703 7.620 2.965 318 HA CYS 43 HA CYS 43 4.719 6.605 4.798 319 1HB CYS 43 2HB CYS 43 5.207 6.614 2.410 320 2HB CYS 43 1HB CYS 43 4.968 8.357 2.343 321 HG CYS 43 HG CYS 43 7.702 6.692 2.935 322 HA PRO 44 HA PRO 44 4.506 10.393 7.233 323 1HB PRO 44 2HB PRO 44 6.323 9.719 9.110 324 2HB PRO 44 1HB PRO 44 4.715 8.984 9.060 325 1HG PRO 44 2HG PRO 44 7.320 7.900 8.031 326 2HG PRO 44 1HG PRO 44 6.068 7.076 8.979 327 1HD PRO 44 2HD PRO 44 6.281 6.810 6.279 328 2HD PRO 44 1HD PRO 44 4.726 6.715 7.133 329 H TYR 45 H TYR 45 7.177 9.202 5.457 330 HA TYR 45 HA TYR 45 8.862 11.527 6.073 331 1HB TYR 45 2HB TYR 45 9.498 9.053 4.450 332 2HB TYR 45 1HB TYR 45 10.641 10.318 4.895 333 HD1 TYR 45 HD1 TYR 45 10.858 10.764 7.488 334 HD2 TYR 45 HD2 TYR 45 9.364 7.152 5.792 335 HE1 TYR 45 HE1 TYR 45 11.379 9.572 9.575 336 HE2 TYR 45 HE2 TYR 45 9.882 5.954 7.878 337 HH TYR 45 HH TYR 45 10.558 7.487 10.768 338 H CYS 46 H CYS 46 7.226 9.969 3.331 339 HA CYS 46 HA CYS 46 7.899 12.331 1.679 340 1HB CYS 46 2HB CYS 46 8.923 10.236 0.864 341 2HB CYS 46 1HB CYS 46 7.326 9.518 0.716 342 HG CYS 46 HG CYS 46 6.826 12.028 -1.030 343 H ASP 47 H ASP 47 5.403 11.076 3.362 344 HA ASP 47 HA ASP 47 3.161 11.405 3.412 345 1HB ASP 47 2HB ASP 47 3.990 13.767 1.720 346 2HB ASP 47 1HB ASP 47 2.391 13.582 2.439 347 H CYS 48 H CYS 48 4.209 9.739 1.156 348 HA CYS 48 HA CYS 48 2.116 10.086 -0.866 349 1HB CYS 48 2HB CYS 48 4.460 8.171 -0.750 350 2HB CYS 48 1HB CYS 48 3.304 8.265 -2.077 351 HG CYS 48 HG CYS 48 4.864 11.141 -1.254 352 H LYS 49 H LYS 49 0.537 8.532 -1.311 353 HA LYS 49 HA LYS 49 0.079 6.567 0.848 354 1HB LYS 49 2HB LYS 49 -1.543 8.417 0.740 355 2HB LYS 49 1HB LYS 49 -1.925 7.989 -0.920 356 1HG LYS 49 2HG LYS 49 -2.907 5.914 -0.228 357 2HG LYS 49 1HG LYS 49 -2.361 6.156 1.435 358 1HD LYS 49 2HD LYS 49 -4.305 7.949 -0.037 359 2HD LYS 49 1HD LYS 49 -4.759 6.703 1.129 360 1HE LYS 49 2HE LYS 49 -3.675 7.862 2.915 361 2HE LYS 49 1HE LYS 49 -2.894 8.982 1.800 362 1HZ LYS 49 1HZ LYS 49 -5.828 8.816 2.218 363 2HZ LYS 49 2HZ LYS 49 -4.996 9.966 1.299 364 3HZ LYS 49 3HZ LYS 49 -4.817 9.936 2.976 365 H TYR 50 H TYR 50 0.651 4.591 0.160 366 HA TYR 50 HA TYR 50 0.478 3.896 -2.675 367 1HB TYR 50 2HB TYR 50 1.653 2.292 -0.388 368 2HB TYR 50 1HB TYR 50 1.874 1.993 -2.109 369 HD1 TYR 50 HD1 TYR 50 3.356 3.424 -3.447 370 HD2 TYR 50 HD2 TYR 50 2.866 4.075 0.735 371 HE1 TYR 50 HE1 TYR 50 5.348 4.868 -3.440 372 HE2 TYR 50 HE2 TYR 50 4.853 5.519 0.750 373 HH TYR 50 HH TYR 50 6.376 6.602 -2.147 374 H VAL 51 H VAL 51 -1.421 3.102 -3.354 375 HA VAL 51 HA VAL 51 -3.036 1.400 -1.595 376 HB VAL 51 HB VAL 51 -3.681 2.511 -4.339 377 1HG1 VAL 51 1HG1 VAL 51 -4.907 0.445 -3.923 378 2HG1 VAL 51 2HG1 VAL 51 -6.000 1.826 -3.844 379 3HG1 VAL 51 3HG1 VAL 51 -5.446 1.057 -2.358 380 1HG2 VAL 51 1HG2 VAL 51 -5.184 4.035 -3.110 381 2HG2 VAL 51 2HG2 VAL 51 -3.494 4.270 -2.667 382 3HG2 VAL 51 3HG2 VAL 51 -4.575 3.389 -1.587 383 H LEU 52 H LEU 52 -3.301 -0.749 -1.869 384 HA LEU 52 HA LEU 52 -1.477 -2.108 -3.654 385 1HB LEU 52 2HB LEU 52 -1.801 -2.790 -1.295 386 2HB LEU 52 1HB LEU 52 -3.454 -3.240 -1.669 387 HG LEU 52 HG LEU 52 -2.603 -4.967 -3.243 388 1HD1 LEU 52 1HD1 LEU 52 -0.476 -3.960 -3.834 389 2HD1 LEU 52 2HD1 LEU 52 -0.217 -5.572 -3.169 390 3HD1 LEU 52 3HD1 LEU 52 0.103 -4.148 -2.179 391 1HD2 LEU 52 1HD2 LEU 52 -3.171 -5.575 -0.947 392 2HD2 LEU 52 2HD2 LEU 52 -1.535 -5.178 -0.422 393 3HD2 LEU 52 3HD2 LEU 52 -1.803 -6.527 -1.527 394 H LYS 53 H LYS 53 -2.002 -2.599 -5.688 395 HA LYS 53 HA LYS 53 -4.648 -2.604 -6.718 396 1HB LYS 53 2HB LYS 53 -2.411 -2.198 -7.952 397 2HB LYS 53 1HB LYS 53 -2.296 -3.945 -8.054 398 1HG LYS 53 2HG LYS 53 -4.769 -2.583 -9.053 399 2HG LYS 53 1HG LYS 53 -3.300 -2.527 -10.020 400 1HD LYS 53 2HD LYS 53 -4.065 -4.453 -10.902 401 2HD LYS 53 1HD LYS 53 -3.431 -5.188 -9.433 402 1HE LYS 53 2HE LYS 53 -5.697 -5.957 -9.886 403 2HE LYS 53 1HE LYS 53 -5.648 -5.019 -8.396 404 1HZ LYS 53 1HZ LYS 53 -7.561 -4.456 -9.781 405 2HZ LYS 53 2HZ LYS 53 -6.533 -3.978 -11.035 406 3HZ LYS 53 3HZ LYS 53 -6.543 -3.124 -9.575 407 H GLY 54 H GLY 54 -6.130 -4.104 -6.309 408 1HA GLY 54 2HA GLY 54 -6.844 -6.423 -6.647 409 2HA GLY 54 1HA GLY 54 -5.283 -6.930 -6.021 410 H SER 55 H SER 55 -6.016 -4.421 -4.113 411 HA SER 55 HA SER 55 -6.997 -6.098 -1.968 412 1HB SER 55 2HB SER 55 -5.284 -4.425 -1.478 413 2HB SER 55 1HB SER 55 -6.355 -3.134 -2.023 414 HG SER 55 HG SER 55 -6.209 -4.303 0.399 415 H LYS 56 H LYS 56 -8.652 -4.794 -0.458 416 HA LYS 56 HA LYS 56 -11.172 -5.191 -1.552 417 1HB LYS 56 2HB LYS 56 -12.011 -4.032 0.485 418 2HB LYS 56 1HB LYS 56 -10.789 -5.250 0.828 419 1HG LYS 56 2HG LYS 56 -9.101 -3.348 0.842 420 2HG LYS 56 1HG LYS 56 -10.487 -2.256 0.862 421 1HD LYS 56 2HD LYS 56 -9.868 -4.389 2.914 422 2HD LYS 56 1HD LYS 56 -9.621 -2.656 3.119 423 1HE LYS 56 2HE LYS 56 -12.057 -2.312 2.842 424 2HE LYS 56 1HE LYS 56 -12.262 -4.062 2.738 425 1HZ LYS 56 1HZ LYS 56 -12.708 -3.300 4.962 426 2HZ LYS 56 2HZ LYS 56 -11.189 -2.559 5.063 427 3HZ LYS 56 3HZ LYS 56 -11.305 -4.243 4.970 428 H ALA 57 H ALA 57 -9.425 -2.115 -1.155 429 HA ALA 57 HA ALA 57 -11.535 -0.423 -1.996 430 1HB ALA 57 1HB ALA 57 -9.621 0.372 -0.692 431 2HB ALA 57 2HB ALA 57 -9.826 1.307 -2.172 432 3HB ALA 57 3HB ALA 57 -8.558 0.082 -2.069 433 H ASP 58 H ASP 58 -9.331 -2.382 -3.751 434 HA ASP 58 HA ASP 58 -9.448 -0.931 -6.235 435 1HB ASP 58 2HB ASP 58 -7.448 -2.168 -5.672 436 2HB ASP 58 1HB ASP 58 -8.367 -3.654 -5.483 437 H ALA 59 H ALA 59 -11.458 -3.241 -4.693 438 HA ALA 59 HA ALA 59 -12.419 -4.542 -7.087 439 1HB ALA 59 1HB ALA 59 -13.900 -5.764 -5.570 440 2HB ALA 59 2HB ALA 59 -13.396 -4.719 -4.240 441 3HB ALA 59 3HB ALA 59 -12.226 -5.792 -5.010 442 H LEU 60 H LEU 60 -12.896 -2.082 -7.733 443 HA LEU 60 HA LEU 60 -15.390 -0.990 -6.913 444 1HB LEU 60 2HB LEU 60 -15.143 0.368 -9.067 445 2HB LEU 60 1HB LEU 60 -13.923 0.562 -7.827 446 HG LEU 60 HG LEU 60 -12.468 -1.044 -9.136 447 1HD1 LEU 60 1HD1 LEU 60 -14.177 -2.114 -10.494 448 2HD1 LEU 60 2HD1 LEU 60 -12.967 -1.344 -11.519 449 3HD1 LEU 60 3HD1 LEU 60 -14.541 -0.580 -11.285 450 1HD2 LEU 60 1HD2 LEU 60 -12.106 1.368 -9.164 451 2HD2 LEU 60 2HD2 LEU 60 -13.258 1.539 -10.489 452 3HD2 LEU 60 3HD2 LEU 60 -11.751 0.659 -10.742 453 H GLU 61 H GLU 61 -17.086 -0.471 -8.806 454 HA GLU 61 HA GLU 61 -18.164 -3.090 -9.428 455 1HB GLU 61 2HB GLU 61 -20.236 -1.903 -10.002 456 2HB GLU 61 1HB GLU 61 -19.644 -1.474 -8.404 457 1HG GLU 61 2HG GLU 61 -18.807 0.635 -9.231 458 2HG GLU 61 1HG GLU 61 -19.257 0.200 -10.882 459 H HIS 62 H HIS 62 -17.936 -4.083 -11.268 460 HA HIS 62 HA HIS 62 -18.547 -2.913 -13.785 461 1HB HIS 62 2HB HIS 62 -16.179 -2.129 -13.549 462 2HB HIS 62 1HB HIS 62 -15.665 -3.808 -13.419 463 HD1 HIS 62 HD1 HIS 62 -16.943 -1.292 -15.879 464 HD2 HIS 62 HD2 HIS 62 -15.588 -5.219 -15.841 465 HE1 HIS 62 HE1 HIS 62 -16.622 -1.918 -18.287 466 HE2 HIS 62 HE2 HIS 62 -16.015 -4.355 -18.235 467 H HIS 63 H HIS 63 -20.058 -4.617 -13.838 468 HA HIS 63 HA HIS 63 -18.973 -7.338 -14.032 469 1HB HIS 63 2HB HIS 63 -20.669 -8.129 -12.345 470 2HB HIS 63 1HB HIS 63 -19.367 -7.149 -11.680 471 HD1 HIS 63 HD1 HIS 63 -23.041 -6.916 -12.577 472 HD2 HIS 63 HD2 HIS 63 -20.175 -4.823 -10.412 473 HE1 HIS 63 HE1 HIS 63 -24.304 -5.156 -11.317 474 HE2 HIS 63 HE2 HIS 63 -22.548 -3.842 -10.091 475 H HIS 64 H HIS 64 -20.839 -8.948 -14.263 476 HA HIS 64 HA HIS 64 -23.165 -7.940 -15.732 477 1HB HIS 64 2HB HIS 64 -22.741 -9.821 -17.447 478 2HB HIS 64 1HB HIS 64 -21.757 -8.367 -17.582 479 HD1 HIS 64 HD1 HIS 64 -19.259 -8.659 -17.440 480 HD2 HIS 64 HD2 HIS 64 -21.325 -12.080 -16.306 481 HE1 HIS 64 HE1 HIS 64 -17.513 -10.432 -17.145 482 HE2 HIS 64 HE2 HIS 64 -18.794 -12.519 -16.594 483 H HIS 65 H HIS 65 -24.723 -9.905 -16.188 484 HA HIS 65 HA HIS 65 -25.197 -11.186 -13.685 485 1HB HIS 65 2HB HIS 65 -26.510 -11.346 -16.378 486 2HB HIS 65 1HB HIS 65 -26.934 -12.510 -15.132 487 HD1 HIS 65 HD1 HIS 65 -28.010 -9.380 -16.419 488 HD2 HIS 65 HD2 HIS 65 -27.721 -11.020 -12.615 489 HE1 HIS 65 HE1 HIS 65 -29.596 -8.061 -14.993 490 HE2 HIS 65 HE2 HIS 65 -29.521 -9.175 -12.748 491 H HIS 66 H HIS 66 -23.356 -12.412 -13.226 492 HA HIS 66 HA HIS 66 -22.920 -14.831 -14.828 493 1HB HIS 66 2HB HIS 66 -21.015 -13.432 -13.820 494 2HB HIS 66 1HB HIS 66 -21.503 -14.083 -12.258 495 HD1 HIS 66 HD1 HIS 66 -20.533 -16.311 -11.635 496 HD2 HIS 66 HD2 HIS 66 -20.162 -15.515 -15.698 497 HE1 HIS 66 HE1 HIS 66 -19.093 -18.148 -12.553 498 HE2 HIS 66 HE2 HIS 66 -19.020 -17.736 -15.030 499 H HIS 67 H HIS 67 -24.512 -13.711 -12.000 500 HA HIS 67 HA HIS 67 -25.306 -16.460 -11.254 501 1HB HIS 67 2HB HIS 67 -25.471 -13.928 -9.583 502 2HB HIS 67 1HB HIS 67 -25.938 -15.541 -9.056 503 HD1 HIS 67 HD1 HIS 67 -24.137 -16.987 -8.070 504 HD2 HIS 67 HD2 HIS 67 -22.616 -13.610 -9.951 505 HE1 HIS 67 HE1 HIS 67 -21.708 -16.911 -7.453 506 HE2 HIS 67 HE2 HIS 67 -20.865 -14.757 -8.430 Start of MODEL 11 1 1H MET 1 1H MET 1 13.256 18.503 -7.455 2 2H MET 1 2H MET 1 13.959 19.754 -6.566 3 3H MET 1 3H MET 1 12.468 19.116 -6.090 4 HA MET 1 HA MET 1 15.057 17.682 -6.095 5 1HB MET 1 2HB MET 1 13.368 18.683 -3.792 6 2HB MET 1 1HB MET 1 14.825 17.714 -3.632 7 1HG MET 1 2HG MET 1 15.284 20.054 -3.198 8 2HG MET 1 1HG MET 1 16.140 19.506 -4.639 9 1HE MET 1 1HE MET 1 15.757 22.578 -3.902 10 2HE MET 1 2HE MET 1 15.310 23.260 -5.467 11 3HE MET 1 3HE MET 1 16.586 22.045 -5.365 12 H THR 2 H THR 2 11.608 17.520 -5.109 13 HA THR 2 HA THR 2 11.745 14.585 -5.519 14 HB THR 2 HB THR 2 9.797 15.912 -3.608 15 HG1 THR 2 HG1 THR 2 11.429 16.136 -2.277 16 1HG2 THR 2 1HG2 THR 2 9.625 13.652 -2.673 17 2HG2 THR 2 2HG2 THR 2 10.778 13.066 -3.871 18 3HG2 THR 2 3HG2 THR 2 9.203 13.668 -4.384 19 H ILE 3 H ILE 3 10.254 13.711 -6.901 20 HA ILE 3 HA ILE 3 8.526 15.321 -8.467 21 HB ILE 3 HB ILE 3 9.402 13.106 -9.195 22 1HG1 ILE 3 2HG1 ILE 3 7.317 12.322 -10.299 23 2HG1 ILE 3 1HG1 ILE 3 6.374 13.349 -9.224 24 1HG2 ILE 3 1HG2 ILE 3 7.362 11.964 -7.279 25 2HG2 ILE 3 2HG2 ILE 3 9.114 11.893 -7.087 26 3HG2 ILE 3 3HG2 ILE 3 8.339 11.043 -8.424 27 1HD1 ILE 3 1HD1 ILE 3 6.630 14.374 -11.402 28 2HD1 ILE 3 2HD1 ILE 3 8.386 14.284 -11.262 29 3HD1 ILE 3 3HD1 ILE 3 7.466 15.325 -10.175 30 H GLN 4 H GLN 4 8.185 13.897 -5.387 31 HA GLN 4 HA GLN 4 6.661 14.097 -3.747 32 1HB GLN 4 2HB GLN 4 5.182 15.888 -5.683 33 2HB GLN 4 1HB GLN 4 4.746 15.660 -3.995 34 1HG GLN 4 2HG GLN 4 6.884 16.610 -3.300 35 2HG GLN 4 1HG GLN 4 7.350 16.811 -4.989 36 1HE2 GLN 4 1HE2 GLN 4 5.277 17.945 -2.439 37 2HE2 GLN 4 2HE2 GLN 4 4.810 19.420 -3.208 38 H ALA 5 H ALA 5 4.292 14.305 -6.383 39 HA ALA 5 HA ALA 5 2.379 13.115 -6.752 40 1HB ALA 5 1HB ALA 5 2.682 10.716 -7.103 41 2HB ALA 5 2HB ALA 5 4.227 10.778 -6.250 42 3HB ALA 5 3HB ALA 5 4.027 11.629 -7.783 43 HA PRO 6 HA PRO 6 1.769 12.235 -2.156 44 1HB PRO 6 2HB PRO 6 0.574 14.477 -1.338 45 2HB PRO 6 1HB PRO 6 2.324 14.424 -1.598 46 1HG PRO 6 2HG PRO 6 0.176 15.532 -3.377 47 2HG PRO 6 1HG PRO 6 1.761 16.217 -2.982 48 1HD PRO 6 2HD PRO 6 1.196 14.795 -5.288 49 2HD PRO 6 1HD PRO 6 2.819 14.995 -4.600 50 H GLU 7 H GLU 7 0.131 11.407 -4.408 51 HA GLU 7 HA GLU 7 -2.575 11.639 -3.243 52 1HB GLU 7 2HB GLU 7 -1.777 12.635 -5.709 53 2HB GLU 7 1HB GLU 7 -2.477 11.084 -6.137 54 1HG GLU 7 2HG GLU 7 -3.958 13.042 -4.406 55 2HG GLU 7 1HG GLU 7 -3.970 13.179 -6.160 56 H THR 8 H THR 8 -3.735 9.749 -5.070 57 HA THR 8 HA THR 8 -3.110 7.316 -3.741 58 HB THR 8 HB THR 8 -4.833 7.774 -6.193 59 HG1 THR 8 HG1 THR 8 -5.571 8.934 -4.364 60 1HG2 THR 8 1HG2 THR 8 -5.931 5.661 -5.537 61 2HG2 THR 8 2HG2 THR 8 -4.724 5.439 -4.272 62 3HG2 THR 8 3HG2 THR 8 -4.238 5.422 -5.966 63 H LYS 9 H LYS 9 -1.583 5.865 -4.237 64 HA LYS 9 HA LYS 9 -0.557 5.762 -7.003 65 1HB LYS 9 2HB LYS 9 0.998 6.693 -5.147 66 2HB LYS 9 1HB LYS 9 1.102 5.026 -4.597 67 1HG LYS 9 2HG LYS 9 2.986 5.460 -5.994 68 2HG LYS 9 1HG LYS 9 1.899 4.392 -6.881 69 1HD LYS 9 2HD LYS 9 1.051 6.256 -8.175 70 2HD LYS 9 1HD LYS 9 2.004 7.396 -7.225 71 1HE LYS 9 2HE LYS 9 3.070 6.984 -9.369 72 2HE LYS 9 1HE LYS 9 4.066 6.347 -8.062 73 1HZ LYS 9 1HZ LYS 9 3.250 4.141 -8.542 74 2HZ LYS 9 2HZ LYS 9 3.909 4.818 -9.941 75 3HZ LYS 9 3HZ LYS 9 2.233 4.739 -9.751 76 H ILE 10 H ILE 10 -1.529 4.012 -7.829 77 HA ILE 10 HA ILE 10 -2.144 1.687 -6.203 78 HB ILE 10 HB ILE 10 -2.625 2.164 -9.159 79 1HG1 ILE 10 2HG1 ILE 10 -4.496 2.447 -6.782 80 2HG1 ILE 10 1HG1 ILE 10 -3.820 3.773 -7.724 81 1HG2 ILE 10 1HG2 ILE 10 -3.746 0.048 -7.315 82 2HG2 ILE 10 2HG2 ILE 10 -2.581 -0.213 -8.613 83 3HG2 ILE 10 3HG2 ILE 10 -4.222 0.305 -8.994 84 1HD1 ILE 10 1HD1 ILE 10 -5.716 1.667 -8.746 85 2HD1 ILE 10 2HD1 ILE 10 -5.038 2.994 -9.693 86 3HD1 ILE 10 3HD1 ILE 10 -6.121 3.336 -8.344 87 H VAL 11 H VAL 11 -0.380 0.474 -5.733 88 HA VAL 11 HA VAL 11 1.499 -0.201 -7.912 89 HB VAL 11 HB VAL 11 3.169 -0.665 -6.142 90 1HG1 VAL 11 1HG1 VAL 11 3.143 1.523 -7.210 91 2HG1 VAL 11 2HG1 VAL 11 3.588 1.678 -5.510 92 3HG1 VAL 11 3HG1 VAL 11 1.960 2.106 -6.039 93 1HG2 VAL 11 1HG2 VAL 11 1.623 -1.222 -4.316 94 2HG2 VAL 11 2HG2 VAL 11 1.087 0.457 -4.250 95 3HG2 VAL 11 3HG2 VAL 11 2.752 0.047 -3.834 96 H ASP 12 H ASP 12 2.387 -2.349 -7.978 97 HA ASP 12 HA ASP 12 0.410 -4.377 -7.306 98 1HB ASP 12 2HB ASP 12 2.965 -4.481 -8.930 99 2HB ASP 12 1HB ASP 12 1.900 -5.861 -8.687 100 H LYS 13 H LYS 13 2.411 -3.077 -5.323 101 HA LYS 13 HA LYS 13 3.449 -5.583 -4.195 102 1HB LYS 13 2HB LYS 13 5.538 -4.375 -3.552 103 2HB LYS 13 1HB LYS 13 5.330 -4.582 -5.287 104 1HG LYS 13 2HG LYS 13 4.506 -2.258 -5.439 105 2HG LYS 13 1HG LYS 13 4.812 -2.061 -3.711 106 1HD LYS 13 2HD LYS 13 7.185 -2.476 -4.059 107 2HD LYS 13 1HD LYS 13 6.902 -2.777 -5.774 108 1HE LYS 13 2HE LYS 13 6.155 -0.464 -6.061 109 2HE LYS 13 1HE LYS 13 6.409 -0.163 -4.342 110 1HZ LYS 13 1HZ LYS 13 8.738 -0.512 -4.610 111 2HZ LYS 13 2HZ LYS 13 8.249 0.599 -5.788 112 3HZ LYS 13 3HZ LYS 13 8.550 -1.007 -6.214 113 H SER 14 H SER 14 3.510 -5.735 -1.965 114 HA SER 14 HA SER 14 1.811 -3.853 -0.525 115 1HB SER 14 2HB SER 14 3.055 -6.468 0.358 116 2HB SER 14 1HB SER 14 1.899 -5.525 1.296 117 HG SER 14 HG SER 14 0.471 -6.678 0.274 118 H ARG 15 H ARG 15 5.193 -4.616 -0.743 119 HA ARG 15 HA ARG 15 5.740 -2.951 1.631 120 1HB ARG 15 2HB ARG 15 7.445 -5.042 0.264 121 2HB ARG 15 1HB ARG 15 7.998 -4.028 1.596 122 1HG ARG 15 2HG ARG 15 6.365 -4.966 3.081 123 2HG ARG 15 1HG ARG 15 5.605 -5.854 1.760 124 1HD ARG 15 2HD ARG 15 7.599 -7.210 1.490 125 2HD ARG 15 1HD ARG 15 8.425 -6.281 2.742 126 HE ARG 15 HE ARG 15 6.509 -7.147 4.220 127 1HH1 ARG 15 1HH1 ARG 15 7.864 -8.929 1.597 128 2HH1 ARG 15 2HH1 ARG 15 7.533 -10.457 2.328 129 1HH2 ARG 15 1HH2 ARG 15 6.112 -9.094 5.147 130 2HH2 ARG 15 2HH2 ARG 15 6.561 -10.549 4.328 131 H VAL 16 H VAL 16 6.134 -0.911 1.143 132 HA VAL 16 HA VAL 16 7.654 -0.248 -1.309 133 HB VAL 16 HB VAL 16 5.674 1.500 0.183 134 1HG1 VAL 16 1HG1 VAL 16 5.847 2.994 -1.756 135 2HG1 VAL 16 2HG1 VAL 16 7.085 1.946 -2.452 136 3HG1 VAL 16 3HG1 VAL 16 7.402 2.804 -0.943 137 1HG2 VAL 16 1HG2 VAL 16 4.185 1.160 -1.738 138 2HG2 VAL 16 2HG2 VAL 16 4.540 -0.362 -0.920 139 3HG2 VAL 16 3HG2 VAL 16 5.347 0.031 -2.440 140 H ALA 17 H ALA 17 9.277 1.353 -1.186 141 HA ALA 17 HA ALA 17 10.526 1.535 1.443 142 1HB ALA 17 1HB ALA 17 11.863 0.753 -0.455 143 2HB ALA 17 2HB ALA 17 12.531 2.224 0.253 144 3HB ALA 17 3HB ALA 17 11.627 2.306 -1.260 145 H CYS 18 H CYS 18 9.852 3.191 2.663 146 HA CYS 18 HA CYS 18 9.188 5.788 1.520 147 1HB CYS 18 2HB CYS 18 9.136 4.750 4.361 148 2HB CYS 18 1HB CYS 18 8.638 6.374 3.896 149 HG CYS 18 HG CYS 18 7.167 3.525 2.702 150 H ASP 19 H ASP 19 10.060 7.359 3.810 151 HA ASP 19 HA ASP 19 11.751 8.732 4.387 152 1HB ASP 19 2HB ASP 19 12.784 6.488 5.073 153 2HB ASP 19 1HB ASP 19 13.713 6.582 3.580 154 H GLY 20 H GLY 20 11.338 10.225 2.771 155 1HA GLY 20 2HA GLY 20 13.330 10.327 0.618 156 2HA GLY 20 1HA GLY 20 11.639 10.365 0.162 157 H GLY 21 H GLY 21 13.907 12.376 -0.068 158 1HA GLY 21 2HA GLY 21 12.557 14.697 -0.164 159 2HA GLY 21 1HA GLY 21 12.917 14.602 1.547 160 H GLU 22 H GLU 22 15.571 13.279 0.871 161 HA GLU 22 HA GLU 22 17.085 15.485 -0.299 162 1HB GLU 22 2HB GLU 22 16.647 16.151 2.073 163 2HB GLU 22 1HB GLU 22 17.465 14.691 2.605 164 1HG GLU 22 2HG GLU 22 19.528 15.513 1.465 165 2HG GLU 22 1HG GLU 22 18.681 17.026 1.141 166 H GLY 23 H GLY 23 19.512 14.967 -0.273 167 1HA GLY 23 2HA GLY 23 20.216 12.572 -1.365 168 2HA GLY 23 1HA GLY 23 21.324 13.543 -0.412 169 H ALA 24 H ALA 24 20.725 13.272 2.102 170 HA ALA 24 HA ALA 24 21.367 10.618 2.829 171 1HB ALA 24 1HB ALA 24 20.259 12.809 4.586 172 2HB ALA 24 2HB ALA 24 21.960 12.585 4.185 173 3HB ALA 24 3HB ALA 24 21.108 11.362 5.128 174 H LEU 25 H LEU 25 18.334 12.182 2.315 175 HA LEU 25 HA LEU 25 16.827 9.989 3.575 176 1HB LEU 25 2HB LEU 25 15.889 12.680 2.555 177 2HB LEU 25 1HB LEU 25 14.876 11.488 3.348 178 HG LEU 25 HG LEU 25 17.200 12.936 4.634 179 1HD1 LEU 25 1HD1 LEU 25 15.481 14.095 5.941 180 2HD1 LEU 25 2HD1 LEU 25 14.225 13.300 4.994 181 3HD1 LEU 25 3HD1 LEU 25 15.329 14.436 4.219 182 1HD2 LEU 25 1HD2 LEU 25 16.881 10.700 5.561 183 2HD2 LEU 25 2HD2 LEU 25 15.169 11.037 5.817 184 3HD2 LEU 25 3HD2 LEU 25 16.389 11.937 6.718 185 H GLY 26 H GLY 26 18.243 9.831 0.925 186 1HA GLY 26 2HA GLY 26 16.151 9.933 -1.080 187 2HA GLY 26 1HA GLY 26 17.812 9.439 -1.329 188 H HIS 27 H HIS 27 15.183 8.217 0.736 189 HA HIS 27 HA HIS 27 14.414 6.115 1.144 190 1HB HIS 27 2HB HIS 27 14.689 5.885 -1.863 191 2HB HIS 27 1HB HIS 27 13.693 4.849 -0.843 192 HD1 HIS 27 HD1 HIS 27 11.515 5.897 0.135 193 HD2 HIS 27 HD2 HIS 27 13.618 8.396 -2.434 194 HE1 HIS 27 HE1 HIS 27 9.963 7.814 -0.358 195 HE2 HIS 27 HE2 HIS 27 11.194 9.210 -2.051 196 HA PRO 28 HA PRO 28 18.755 4.225 0.972 197 1HB PRO 28 2HB PRO 28 18.149 3.999 3.879 198 2HB PRO 28 1HB PRO 28 19.642 4.496 3.076 199 1HG PRO 28 2HG PRO 28 18.092 6.299 4.265 200 2HG PRO 28 1HG PRO 28 18.882 6.666 2.717 201 1HD PRO 28 2HD PRO 28 16.029 5.889 3.251 202 2HD PRO 28 1HD PRO 28 16.672 7.128 2.149 203 H ARG 29 H ARG 29 16.353 3.150 3.385 204 HA ARG 29 HA ARG 29 15.430 0.926 2.021 205 1HB ARG 29 2HB ARG 29 17.953 0.310 2.555 206 2HB ARG 29 1HB ARG 29 17.285 -0.102 4.129 207 1HG ARG 29 2HG ARG 29 17.298 -2.069 2.825 208 2HG ARG 29 1HG ARG 29 15.628 -1.559 2.954 209 1HD ARG 29 2HD ARG 29 15.574 -0.775 0.740 210 2HD ARG 29 1HD ARG 29 17.330 -0.763 0.607 211 HE ARG 29 HE ARG 29 16.262 -3.389 1.033 212 1HH1 ARG 29 1HH1 ARG 29 16.896 -1.003 -1.383 213 2HH1 ARG 29 2HH1 ARG 29 17.033 -2.169 -2.650 214 1HH2 ARG 29 1HH2 ARG 29 16.439 -4.868 -0.615 215 2HH2 ARG 29 2HH2 ARG 29 16.807 -4.321 -2.213 216 H VAL 30 H VAL 30 13.635 1.779 2.927 217 HA VAL 30 HA VAL 30 13.060 1.004 5.712 218 HB VAL 30 HB VAL 30 12.188 3.642 4.488 219 1HG1 VAL 30 1HG1 VAL 30 11.287 4.146 6.714 220 2HG1 VAL 30 2HG1 VAL 30 11.746 2.536 7.268 221 3HG1 VAL 30 3HG1 VAL 30 10.518 2.722 6.016 222 1HG2 VAL 30 1HG2 VAL 30 13.638 4.704 6.162 223 2HG2 VAL 30 2HG2 VAL 30 14.561 3.693 5.051 224 3HG2 VAL 30 3HG2 VAL 30 14.206 3.113 6.679 225 H TRP 31 H TRP 31 11.612 -0.613 5.415 226 HA TRP 31 HA TRP 31 9.753 -0.486 3.150 227 1HB TRP 31 2HB TRP 31 10.424 -2.777 5.013 228 2HB TRP 31 1HB TRP 31 9.368 -2.882 3.610 229 HD1 TRP 31 HD1 TRP 31 13.036 -2.780 4.591 230 HE1 TRP 31 HE1 TRP 31 14.474 -3.297 2.523 231 HE3 TRP 31 HE3 TRP 31 9.391 -2.616 1.004 232 HZ2 TRP 31 HZ2 TRP 31 14.114 -3.590 -0.261 233 HZ3 TRP 31 HZ3 TRP 31 10.027 -3.027 -1.337 234 HH2 TRP 31 HH2 TRP 31 12.338 -3.502 -1.956 235 H LEU 32 H LEU 32 7.705 0.153 3.423 236 HA LEU 32 HA LEU 32 6.397 -0.299 6.026 237 1HB LEU 32 2HB LEU 32 5.871 1.641 3.802 238 2HB LEU 32 1HB LEU 32 4.568 1.193 4.886 239 HG LEU 32 HG LEU 32 5.938 1.980 6.810 240 1HD1 LEU 32 1HD1 LEU 32 7.831 2.960 4.677 241 2HD1 LEU 32 2HD1 LEU 32 8.160 1.726 5.892 242 3HD1 LEU 32 3HD1 LEU 32 7.895 3.397 6.384 243 1HD2 LEU 32 1HD2 LEU 32 5.656 4.380 6.357 244 2HD2 LEU 32 2HD2 LEU 32 4.257 3.436 5.850 245 3HD2 LEU 32 3HD2 LEU 32 5.407 4.022 4.648 246 H GLN 33 H GLN 33 4.784 -1.701 6.244 247 HA GLN 33 HA GLN 33 4.123 -3.433 3.981 248 1HB GLN 33 2HB GLN 33 4.875 -4.522 5.998 249 2HB GLN 33 1HB GLN 33 3.700 -3.654 6.968 250 1HG GLN 33 2HG GLN 33 2.981 -5.919 6.715 251 2HG GLN 33 1HG GLN 33 1.889 -4.875 5.810 252 1HE2 GLN 33 1HE2 GLN 33 1.737 -5.112 3.617 253 2HE2 GLN 33 2HE2 GLN 33 2.532 -6.375 2.747 254 H ILE 34 H ILE 34 2.391 -2.891 2.797 255 HA ILE 34 HA ILE 34 0.147 -1.412 3.688 256 HB ILE 34 HB ILE 34 0.390 -3.307 1.334 257 1HG1 ILE 34 2HG1 ILE 34 0.588 -0.285 1.482 258 2HG1 ILE 34 1HG1 ILE 34 1.937 -1.387 1.230 259 1HG2 ILE 34 1HG2 ILE 34 -1.594 -2.138 0.431 260 2HG2 ILE 34 2HG2 ILE 34 -1.759 -1.281 1.963 261 3HG2 ILE 34 3HG2 ILE 34 -1.944 -3.033 1.910 262 1HD1 ILE 34 1HD1 ILE 34 0.931 -2.091 -0.900 263 2HD1 ILE 34 2HD1 ILE 34 1.275 -0.363 -0.849 264 3HD1 ILE 34 3HD1 ILE 34 -0.379 -0.938 -0.645 265 HA PRO 35 HA PRO 35 -1.763 -4.906 5.826 266 1HB PRO 35 2HB PRO 35 -3.599 -3.525 7.202 267 2HB PRO 35 1HB PRO 35 -1.881 -3.411 7.607 268 1HG PRO 35 2HG PRO 35 -3.584 -1.519 6.020 269 2HG PRO 35 1HG PRO 35 -2.383 -1.152 7.271 270 1HD PRO 35 2HD PRO 35 -1.886 -1.018 4.562 271 2HD PRO 35 1HD PRO 35 -0.633 -1.282 5.790 272 H GLU 36 H GLU 36 -3.298 -6.273 5.067 273 HA GLU 36 HA GLU 36 -5.108 -5.711 3.002 274 1HB GLU 36 2HB GLU 36 -4.414 -7.990 3.617 275 2HB GLU 36 1HB GLU 36 -5.277 -7.853 5.142 276 1HG GLU 36 2HG GLU 36 -7.396 -7.603 3.849 277 2HG GLU 36 1HG GLU 36 -6.479 -7.909 2.375 278 H ASP 37 H ASP 37 -5.281 -5.116 6.375 279 HA ASP 37 HA ASP 37 -8.038 -4.954 6.837 280 1HB ASP 37 2HB ASP 37 -5.901 -3.265 8.153 281 2HB ASP 37 1HB ASP 37 -7.448 -3.760 8.839 282 H THR 38 H THR 38 -5.776 -2.592 5.494 283 HA THR 38 HA THR 38 -7.954 -0.601 5.245 284 HB THR 38 HB THR 38 -6.279 1.126 5.019 285 HG1 THR 38 HG1 THR 38 -4.076 0.649 4.913 286 1HG2 THR 38 1HG2 THR 38 -5.105 0.978 7.172 287 2HG2 THR 38 2HG2 THR 38 -5.485 -0.742 7.261 288 3HG2 THR 38 3HG2 THR 38 -6.784 0.447 7.323 289 H GLY 39 H GLY 39 -5.209 -1.998 3.473 290 1HA GLY 39 2HA GLY 39 -5.335 -2.685 1.187 291 2HA GLY 39 1HA GLY 39 -6.640 -1.538 0.940 292 H TRP 40 H TRP 40 -4.383 0.045 2.746 293 HA TRP 40 HA TRP 40 -2.594 0.841 0.606 294 1HB TRP 40 2HB TRP 40 -3.260 3.231 0.675 295 2HB TRP 40 1HB TRP 40 -4.550 2.198 0.065 296 HD1 TRP 40 HD1 TRP 40 -6.728 1.900 1.611 297 HE1 TRP 40 HE1 TRP 40 -7.665 3.314 3.547 298 HE3 TRP 40 HE3 TRP 40 -2.577 4.692 2.668 299 HZ2 TRP 40 HZ2 TRP 40 -6.768 5.347 5.292 300 HZ3 TRP 40 HZ3 TRP 40 -2.698 6.349 4.483 301 HH2 TRP 40 HH2 TRP 40 -4.750 6.671 5.768 302 H VAL 41 H VAL 41 -1.021 2.542 1.336 303 HA VAL 41 HA VAL 41 -0.861 2.934 4.237 304 HB VAL 41 HB VAL 41 0.509 0.904 3.707 305 1HG1 VAL 41 1HG1 VAL 41 2.633 1.152 2.530 306 2HG1 VAL 41 2HG1 VAL 41 2.248 2.836 2.169 307 3HG1 VAL 41 3HG1 VAL 41 1.274 1.539 1.473 308 1HG2 VAL 41 1HG2 VAL 41 2.043 3.305 4.713 309 2HG2 VAL 41 2HG2 VAL 41 2.492 1.618 4.973 310 3HG2 VAL 41 3HG2 VAL 41 1.002 2.249 5.673 311 H GLU 42 H GLU 42 0.197 4.830 4.844 312 HA GLU 42 HA GLU 42 0.821 6.684 2.640 313 1HB GLU 42 2HB GLU 42 0.349 8.484 4.212 314 2HB GLU 42 1HB GLU 42 -0.997 7.349 4.183 315 1HG GLU 42 2HG GLU 42 -0.127 6.307 6.246 316 2HG GLU 42 1HG GLU 42 1.154 7.515 6.290 317 H CYS 43 H CYS 43 2.795 7.715 2.516 318 HA CYS 43 HA CYS 43 4.849 6.895 4.452 319 1HB CYS 43 2HB CYS 43 6.489 7.719 2.824 320 2HB CYS 43 1HB CYS 43 5.395 6.561 2.083 321 HG CYS 43 HG CYS 43 5.203 8.103 0.032 322 HA PRO 44 HA PRO 44 4.228 10.933 6.355 323 1HB PRO 44 2HB PRO 44 6.017 10.644 8.371 324 2HB PRO 44 1HB PRO 44 4.451 9.824 8.363 325 1HG PRO 44 2HG PRO 44 7.145 8.757 7.567 326 2HG PRO 44 1HG PRO 44 5.907 8.005 8.595 327 1HD PRO 44 2HD PRO 44 6.202 7.340 5.992 328 2HD PRO 44 1HD PRO 44 4.611 7.364 6.782 329 H TYR 45 H TYR 45 6.507 10.242 4.252 330 HA TYR 45 HA TYR 45 8.114 12.654 4.810 331 1HB TYR 45 2HB TYR 45 8.845 10.038 3.531 332 2HB TYR 45 1HB TYR 45 9.723 11.495 3.083 333 HD1 TYR 45 HD1 TYR 45 11.082 12.690 4.755 334 HD2 TYR 45 HD2 TYR 45 9.178 8.998 5.695 335 HE1 TYR 45 HE1 TYR 45 12.545 12.440 6.714 336 HE2 TYR 45 HE2 TYR 45 10.640 8.741 7.657 337 HH TYR 45 HH TYR 45 13.046 9.633 8.285 338 H CYS 46 H CYS 46 6.689 10.728 2.165 339 HA CYS 46 HA CYS 46 6.844 13.101 0.424 340 1HB CYS 46 2HB CYS 46 7.928 10.916 -0.269 341 2HB CYS 46 1HB CYS 46 6.307 10.250 -0.423 342 HG CYS 46 HG CYS 46 5.529 11.743 -2.536 343 H ASP 47 H ASP 47 4.607 11.501 2.322 344 HA ASP 47 HA ASP 47 2.358 11.668 2.597 345 1HB ASP 47 2HB ASP 47 2.679 13.909 0.595 346 2HB ASP 47 1HB ASP 47 1.169 13.555 1.428 347 H CYS 48 H CYS 48 3.548 10.036 0.289 348 HA CYS 48 HA CYS 48 1.438 9.935 -1.679 349 1HB CYS 48 2HB CYS 48 3.665 7.934 -1.230 350 2HB CYS 48 1HB CYS 48 2.698 8.132 -2.686 351 HG CYS 48 HG CYS 48 3.835 10.456 -3.521 352 H LYS 49 H LYS 49 -0.276 8.579 -1.760 353 HA LYS 49 HA LYS 49 -0.720 6.748 0.502 354 1HB LYS 49 2HB LYS 49 -2.445 8.447 0.078 355 2HB LYS 49 1HB LYS 49 -2.644 7.854 -1.563 356 1HG LYS 49 2HG LYS 49 -3.457 5.704 -0.678 357 2HG LYS 49 1HG LYS 49 -3.279 6.327 0.964 358 1HD LYS 49 2HD LYS 49 -4.908 8.092 0.480 359 2HD LYS 49 1HD LYS 49 -5.074 7.499 -1.174 360 1HE LYS 49 2HE LYS 49 -5.941 5.366 -0.309 361 2HE LYS 49 1HE LYS 49 -5.775 5.972 1.338 362 1HZ LYS 49 1HZ LYS 49 -8.040 6.189 0.567 363 2HZ LYS 49 2HZ LYS 49 -7.538 7.116 -0.758 364 3HZ LYS 49 3HZ LYS 49 -7.364 7.719 0.809 365 H TYR 50 H TYR 50 0.300 4.838 -0.044 366 HA TYR 50 HA TYR 50 0.283 3.874 -2.778 367 1HB TYR 50 2HB TYR 50 1.439 2.592 -0.288 368 2HB TYR 50 1HB TYR 50 1.761 2.107 -1.949 369 HD1 TYR 50 HD2 TYR 50 2.965 3.749 -3.476 370 HD2 TYR 50 HD1 TYR 50 2.704 4.306 0.740 371 HE1 TYR 50 HE2 TYR 50 4.846 5.329 -3.570 372 HE2 TYR 50 HE1 TYR 50 4.580 5.887 0.650 373 HH TYR 50 HH TYR 50 5.765 7.178 -2.270 374 H VAL 51 H VAL 51 -1.601 3.018 -3.441 375 HA VAL 51 HA VAL 51 -3.154 1.269 -1.691 376 HB VAL 51 HB VAL 51 -3.711 2.283 -4.493 377 1HG1 VAL 51 1HG1 VAL 51 -4.764 0.106 -4.180 378 2HG1 VAL 51 2HG1 VAL 51 -5.984 1.381 -4.184 379 3HG1 VAL 51 3HG1 VAL 51 -5.478 0.646 -2.661 380 1HG2 VAL 51 1HG2 VAL 51 -5.428 3.658 -3.394 381 2HG2 VAL 51 2HG2 VAL 51 -3.815 4.026 -2.786 382 3HG2 VAL 51 3HG2 VAL 51 -4.914 3.040 -1.823 383 H LEU 52 H LEU 52 -3.021 -0.891 -1.745 384 HA LEU 52 HA LEU 52 -1.252 -2.239 -3.542 385 1HB LEU 52 2HB LEU 52 -1.538 -2.989 -1.242 386 2HB LEU 52 1HB LEU 52 -3.235 -3.318 -1.534 387 HG LEU 52 HG LEU 52 -2.623 -5.110 -3.114 388 1HD1 LEU 52 1HD1 LEU 52 -0.492 -4.232 -3.900 389 2HD1 LEU 52 2HD1 LEU 52 -0.301 -5.871 -3.279 390 3HD1 LEU 52 3HD1 LEU 52 0.221 -4.495 -2.308 391 1HD2 LEU 52 1HD2 LEU 52 -1.321 -5.365 -0.399 392 2HD2 LEU 52 2HD2 LEU 52 -1.756 -6.703 -1.461 393 3HD2 LEU 52 3HD2 LEU 52 -3.016 -5.677 -0.779 394 H LYS 53 H LYS 53 -1.742 -2.649 -5.583 395 HA LYS 53 HA LYS 53 -4.323 -2.558 -6.689 396 1HB LYS 53 2HB LYS 53 -2.164 -2.147 -7.899 397 2HB LYS 53 1HB LYS 53 -1.879 -3.883 -7.882 398 1HG LYS 53 2HG LYS 53 -3.792 -4.278 -9.271 399 2HG LYS 53 1HG LYS 53 -4.290 -2.588 -9.148 400 1HD LYS 53 2HD LYS 53 -2.197 -1.925 -10.298 401 2HD LYS 53 1HD LYS 53 -1.782 -3.631 -10.480 402 1HE LYS 53 2HE LYS 53 -4.214 -2.259 -11.638 403 2HE LYS 53 1HE LYS 53 -2.767 -2.729 -12.529 404 1HZ LYS 53 1HZ LYS 53 -3.263 -5.054 -11.834 405 2HZ LYS 53 2HZ LYS 53 -4.386 -4.382 -12.898 406 3HZ LYS 53 3HZ LYS 53 -4.754 -4.511 -11.249 407 H GLY 54 H GLY 54 -5.915 -4.016 -6.632 408 1HA GLY 54 2HA GLY 54 -6.820 -6.215 -6.868 409 2HA GLY 54 1HA GLY 54 -5.280 -6.883 -6.354 410 H SER 55 H SER 55 -5.769 -4.416 -4.276 411 HA SER 55 HA SER 55 -6.837 -6.185 -2.204 412 1HB SER 55 2HB SER 55 -4.792 -4.889 -1.719 413 2HB SER 55 1HB SER 55 -5.685 -3.389 -1.965 414 HG SER 55 HG SER 55 -5.485 -4.857 0.252 415 H LYS 56 H LYS 56 -8.096 -4.645 -0.436 416 HA LYS 56 HA LYS 56 -10.672 -4.343 -1.644 417 1HB LYS 56 2HB LYS 56 -9.827 -3.591 1.163 418 2HB LYS 56 1HB LYS 56 -11.468 -3.899 0.600 419 1HG LYS 56 2HG LYS 56 -10.745 -6.232 0.041 420 2HG LYS 56 1HG LYS 56 -9.215 -5.883 0.844 421 1HD LYS 56 2HD LYS 56 -10.450 -5.400 2.929 422 2HD LYS 56 1HD LYS 56 -11.959 -5.818 2.111 423 1HE LYS 56 2HE LYS 56 -9.617 -7.642 2.669 424 2HE LYS 56 1HE LYS 56 -11.223 -7.717 3.392 425 1HZ LYS 56 1HZ LYS 56 -12.138 -8.250 1.214 426 2HZ LYS 56 2HZ LYS 56 -10.958 -9.378 1.660 427 3HZ LYS 56 3HZ LYS 56 -10.597 -8.181 0.525 428 H ALA 57 H ALA 57 -8.083 -2.185 -1.244 429 HA ALA 57 HA ALA 57 -9.774 0.195 -1.459 430 1HB ALA 57 1HB ALA 57 -7.814 0.322 -0.009 431 2HB ALA 57 2HB ALA 57 -7.667 1.449 -1.357 432 3HB ALA 57 3HB ALA 57 -6.764 -0.066 -1.371 433 H ASP 58 H ASP 58 -8.763 -2.129 -3.515 434 HA ASP 58 HA ASP 58 -8.610 -0.312 -5.833 435 1HB ASP 58 2HB ASP 58 -6.392 -1.342 -5.190 436 2HB ASP 58 1HB ASP 58 -7.088 -2.923 -5.527 437 H ALA 59 H ALA 59 -8.653 -2.387 -7.806 438 HA ALA 59 HA ALA 59 -10.009 -3.796 -8.954 439 1HB ALA 59 1HB ALA 59 -11.525 -5.297 -7.798 440 2HB ALA 59 2HB ALA 59 -11.392 -4.343 -6.322 441 3HB ALA 59 3HB ALA 59 -9.988 -5.220 -6.934 442 H LEU 60 H LEU 60 -10.501 -1.139 -9.080 443 HA LEU 60 HA LEU 60 -13.197 -0.417 -8.539 444 1HB LEU 60 2HB LEU 60 -11.187 0.838 -10.414 445 2HB LEU 60 1HB LEU 60 -12.739 1.542 -10.001 446 HG LEU 60 HG LEU 60 -11.909 1.457 -7.552 447 1HD1 LEU 60 1HD1 LEU 60 -9.456 1.644 -7.309 448 2HD1 LEU 60 2HD1 LEU 60 -9.280 1.144 -8.991 449 3HD1 LEU 60 3HD1 LEU 60 -9.989 0.042 -7.812 450 1HD2 LEU 60 1HD2 LEU 60 -10.790 3.621 -7.785 451 2HD2 LEU 60 2HD2 LEU 60 -12.226 3.526 -8.803 452 3HD2 LEU 60 3HD2 LEU 60 -10.624 3.352 -9.521 453 H GLU 61 H GLU 61 -11.699 -2.124 -11.144 454 HA GLU 61 HA GLU 61 -13.847 -1.817 -13.028 455 1HB GLU 61 2HB GLU 61 -11.609 -3.854 -12.842 456 2HB GLU 61 1HB GLU 61 -12.762 -3.784 -14.167 457 1HG GLU 61 2HG GLU 61 -11.984 -1.494 -14.682 458 2HG GLU 61 1HG GLU 61 -10.778 -1.643 -13.404 459 H HIS 62 H HIS 62 -15.317 -2.280 -10.974 460 HA HIS 62 HA HIS 62 -15.604 -4.938 -10.037 461 1HB HIS 62 2HB HIS 62 -16.369 -2.919 -8.802 462 2HB HIS 62 1HB HIS 62 -17.615 -2.665 -10.015 463 HD1 HIS 62 HD1 HIS 62 -19.792 -3.884 -9.688 464 HD2 HIS 62 HD2 HIS 62 -16.787 -5.271 -7.177 465 HE1 HIS 62 HE1 HIS 62 -20.924 -5.427 -8.071 466 HE2 HIS 62 HE2 HIS 62 -19.120 -6.118 -6.464 467 H HIS 63 H HIS 63 -16.805 -3.202 -12.772 468 HA HIS 63 HA HIS 63 -18.806 -5.139 -13.482 469 1HB HIS 63 2HB HIS 63 -19.107 -3.799 -15.507 470 2HB HIS 63 1HB HIS 63 -19.061 -2.764 -14.086 471 HD1 HIS 63 HD1 HIS 63 -17.105 -1.105 -13.891 472 HD2 HIS 63 HD2 HIS 63 -16.919 -3.509 -17.274 473 HE1 HIS 63 HE1 HIS 63 -15.299 -0.117 -15.318 474 HE2 HIS 63 HE2 HIS 63 -15.075 -1.695 -17.259 475 H HIS 64 H HIS 64 -15.414 -4.791 -14.039 476 HA HIS 64 HA HIS 64 -15.493 -6.757 -16.247 477 1HB HIS 64 2HB HIS 64 -14.662 -4.577 -16.989 478 2HB HIS 64 1HB HIS 64 -13.461 -4.572 -15.704 479 HD1 HIS 64 HD1 HIS 64 -11.222 -5.101 -16.578 480 HD2 HIS 64 HD2 HIS 64 -14.184 -7.119 -18.679 481 HE1 HIS 64 HE1 HIS 64 -10.020 -6.418 -18.334 482 HE2 HIS 64 HE2 HIS 64 -11.805 -7.796 -19.435 483 H HIS 65 H HIS 65 -15.043 -8.710 -15.386 484 HA HIS 65 HA HIS 65 -13.159 -8.898 -13.136 485 1HB HIS 65 2HB HIS 65 -15.031 -11.017 -14.212 486 2HB HIS 65 1HB HIS 65 -14.138 -11.070 -12.695 487 HD1 HIS 65 HD1 HIS 65 -17.407 -10.536 -13.814 488 HD2 HIS 65 HD2 HIS 65 -14.990 -8.547 -11.086 489 HE1 HIS 65 HE1 HIS 65 -18.973 -9.230 -12.362 490 HE2 HIS 65 HE2 HIS 65 -17.480 -7.894 -10.847 491 H HIS 66 H HIS 66 -13.788 -10.485 -16.284 492 HA HIS 66 HA HIS 66 -11.351 -11.966 -16.292 493 1HB HIS 66 2HB HIS 66 -13.184 -12.706 -17.677 494 2HB HIS 66 1HB HIS 66 -13.223 -11.169 -18.532 495 HD1 HIS 66 HD1 HIS 66 -11.840 -11.007 -20.612 496 HD2 HIS 66 HD2 HIS 66 -10.787 -14.278 -18.272 497 HE1 HIS 66 HE1 HIS 66 -10.192 -12.313 -21.980 498 HE2 HIS 66 HE2 HIS 66 -9.530 -14.256 -20.533 499 H HIS 67 H HIS 67 -9.513 -10.809 -16.027 500 HA HIS 67 HA HIS 67 -9.147 -8.310 -17.521 501 1HB HIS 67 2HB HIS 67 -7.083 -8.108 -15.999 502 2HB HIS 67 1HB HIS 67 -8.667 -7.961 -15.248 503 HD1 HIS 67 HD1 HIS 67 -5.891 -10.515 -15.675 504 HD2 HIS 67 HD2 HIS 67 -9.125 -9.709 -13.192 505 HE1 HIS 67 HE1 HIS 67 -5.716 -12.160 -13.789 506 HE2 HIS 67 HE2 HIS 67 -7.605 -11.576 -12.239 Start of MODEL 12 1 1H MET 1 1H MET 1 4.492 23.934 -4.856 2 2H MET 1 2H MET 1 4.153 22.330 -5.254 3 3H MET 1 3H MET 1 3.099 23.185 -4.244 4 HA MET 1 HA MET 1 2.538 24.688 -6.027 5 1HB MET 1 2HB MET 1 4.479 22.975 -7.581 6 2HB MET 1 1HB MET 1 3.285 24.002 -8.369 7 1HG MET 1 2HG MET 1 5.515 25.051 -8.197 8 2HG MET 1 1HG MET 1 4.249 25.973 -7.383 9 1HE MET 1 1HE MET 1 5.807 27.410 -5.883 10 2HE MET 1 2HE MET 1 7.176 26.728 -6.761 11 3HE MET 1 3HE MET 1 7.190 26.764 -4.999 12 H THR 2 H THR 2 2.651 21.248 -5.606 13 HA THR 2 HA THR 2 0.267 20.734 -7.166 14 HB THR 2 HB THR 2 0.248 18.512 -5.965 15 HG1 THR 2 HG1 THR 2 1.609 18.109 -4.392 16 1HG2 THR 2 1HG2 THR 2 2.264 17.635 -7.068 17 2HG2 THR 2 2HG2 THR 2 2.867 19.278 -7.283 18 3HG2 THR 2 3HG2 THR 2 1.400 18.762 -8.117 19 H ILE 3 H ILE 3 -1.814 20.262 -6.326 20 HA ILE 3 HA ILE 3 -2.697 21.869 -4.181 21 HB ILE 3 HB ILE 3 -4.021 19.573 -5.641 22 1HG1 ILE 3 2HG1 ILE 3 -5.493 21.426 -6.501 23 2HG1 ILE 3 1HG1 ILE 3 -4.448 22.578 -5.681 24 1HG2 ILE 3 1HG2 ILE 3 -6.146 20.206 -4.556 25 2HG2 ILE 3 2HG2 ILE 3 -5.260 21.301 -3.494 26 3HG2 ILE 3 3HG2 ILE 3 -4.970 19.563 -3.412 27 1HD1 ILE 3 1HD1 ILE 3 -3.631 20.721 -7.910 28 2HD1 ILE 3 2HD1 ILE 3 -2.578 21.878 -7.096 29 3HD1 ILE 3 3HD1 ILE 3 -3.944 22.452 -8.051 30 H GLN 4 H GLN 4 -1.417 18.668 -4.298 31 HA GLN 4 HA GLN 4 -0.893 17.115 -2.769 32 1HB GLN 4 2HB GLN 4 -0.987 19.572 -1.031 33 2HB GLN 4 1HB GLN 4 -0.678 17.997 -0.317 34 1HG GLN 4 2HG GLN 4 0.973 19.277 -2.497 35 2HG GLN 4 1HG GLN 4 1.387 19.241 -0.783 36 1HE2 GLN 4 1HE2 GLN 4 2.856 18.145 -3.040 37 2HE2 GLN 4 2HE2 GLN 4 3.013 16.452 -2.744 38 H ALA 5 H ALA 5 -2.878 16.016 -3.206 39 HA ALA 5 HA ALA 5 -4.311 15.334 -0.857 40 1HB ALA 5 1HB ALA 5 -6.567 16.044 -1.500 41 2HB ALA 5 2HB ALA 5 -5.908 16.877 -2.906 42 3HB ALA 5 3HB ALA 5 -5.490 17.426 -1.285 43 HA PRO 6 HA PRO 6 -5.783 12.519 -4.372 44 1HB PRO 6 2HB PRO 6 -5.723 13.194 -6.947 45 2HB PRO 6 1HB PRO 6 -6.901 13.938 -5.858 46 1HG PRO 6 2HG PRO 6 -4.350 15.062 -6.940 47 2HG PRO 6 1HG PRO 6 -5.903 15.870 -6.658 48 1HD PRO 6 2HD PRO 6 -3.673 15.912 -4.937 49 2HD PRO 6 1HD PRO 6 -5.324 16.411 -4.525 50 H GLU 7 H GLU 7 -2.922 13.070 -3.644 51 HA GLU 7 HA GLU 7 -1.438 11.933 -5.891 52 1HB GLU 7 2HB GLU 7 -0.528 13.187 -3.297 53 2HB GLU 7 1HB GLU 7 0.576 12.452 -4.457 54 1HG GLU 7 2HG GLU 7 -0.117 14.036 -6.165 55 2HG GLU 7 1HG GLU 7 -1.300 14.735 -5.063 56 H THR 8 H THR 8 -2.146 9.859 -5.877 57 HA THR 8 HA THR 8 -1.258 8.147 -3.642 58 HB THR 8 HB THR 8 -3.787 7.824 -5.290 59 HG1 THR 8 HG1 THR 8 -4.840 8.493 -3.506 60 1HG2 THR 8 1HG2 THR 8 -2.771 5.649 -4.759 61 2HG2 THR 8 2HG2 THR 8 -4.273 5.892 -3.870 62 3HG2 THR 8 3HG2 THR 8 -2.723 6.090 -3.052 63 H LYS 9 H LYS 9 -0.504 6.039 -4.232 64 HA LYS 9 HA LYS 9 0.242 5.790 -7.082 65 1HB LYS 9 2HB LYS 9 1.892 5.082 -4.640 66 2HB LYS 9 1HB LYS 9 2.345 4.689 -6.295 67 1HG LYS 9 2HG LYS 9 2.463 7.055 -6.850 68 2HG LYS 9 1HG LYS 9 1.934 7.479 -5.222 69 1HD LYS 9 2HD LYS 9 3.961 6.433 -4.298 70 2HD LYS 9 1HD LYS 9 4.488 6.017 -5.930 71 1HE LYS 9 2HE LYS 9 4.561 8.414 -6.496 72 2HE LYS 9 1HE LYS 9 4.068 8.808 -4.851 73 1HZ LYS 9 1HZ LYS 9 6.492 8.987 -5.262 74 2HZ LYS 9 2HZ LYS 9 6.549 7.317 -5.521 75 3HZ LYS 9 3HZ LYS 9 6.107 7.922 -4.009 76 H ILE 10 H ILE 10 -0.356 3.964 -8.046 77 HA ILE 10 HA ILE 10 -1.631 1.867 -6.448 78 HB ILE 10 HB ILE 10 -1.509 2.107 -9.466 79 1HG1 ILE 10 2HG1 ILE 10 -2.598 4.083 -8.487 80 2HG1 ILE 10 1HG1 ILE 10 -3.762 3.074 -9.336 81 1HG2 ILE 10 1HG2 ILE 10 -3.429 0.591 -9.432 82 2HG2 ILE 10 2HG2 ILE 10 -3.341 0.507 -7.671 83 3HG2 ILE 10 3HG2 ILE 10 -2.025 -0.140 -8.653 84 1HD1 ILE 10 1HD1 ILE 10 -4.670 3.926 -7.257 85 2HD1 ILE 10 2HD1 ILE 10 -3.356 3.174 -6.355 86 3HD1 ILE 10 3HD1 ILE 10 -4.531 2.169 -7.205 87 H VAL 11 H VAL 11 -0.107 0.511 -5.618 88 HA VAL 11 HA VAL 11 2.172 -0.298 -7.294 89 HB VAL 11 HB VAL 11 3.215 -1.085 -5.207 90 1HG1 VAL 11 1HG1 VAL 11 3.574 1.228 -5.938 91 2HG1 VAL 11 2HG1 VAL 11 3.576 1.111 -4.178 92 3HG1 VAL 11 3HG1 VAL 11 2.161 1.744 -5.018 93 1HG2 VAL 11 1HG2 VAL 11 1.208 -1.738 -3.985 94 2HG2 VAL 11 2HG2 VAL 11 0.702 -0.052 -3.877 95 3HG2 VAL 11 3HG2 VAL 11 2.155 -0.594 -3.036 96 H ASP 12 H ASP 12 2.901 -2.496 -7.308 97 HA ASP 12 HA ASP 12 0.732 -4.445 -7.346 98 1HB ASP 12 2HB ASP 12 3.624 -4.690 -8.224 99 2HB ASP 12 1HB ASP 12 2.372 -5.901 -8.484 100 H LYS 13 H LYS 13 3.684 -3.764 -5.569 101 HA LYS 13 HA LYS 13 3.640 -6.336 -4.196 102 1HB LYS 13 2HB LYS 13 5.552 -4.001 -4.032 103 2HB LYS 13 1HB LYS 13 5.726 -5.486 -3.105 104 1HG LYS 13 2HG LYS 13 5.895 -6.749 -5.224 105 2HG LYS 13 1HG LYS 13 5.808 -5.227 -6.109 106 1HD LYS 13 2HD LYS 13 7.862 -4.461 -5.030 107 2HD LYS 13 1HD LYS 13 7.937 -5.950 -4.087 108 1HE LYS 13 2HE LYS 13 9.460 -6.037 -5.997 109 2HE LYS 13 1HE LYS 13 8.188 -7.250 -6.139 110 1HZ LYS 13 1HZ LYS 13 8.169 -4.620 -7.511 111 2HZ LYS 13 2HZ LYS 13 7.038 -5.863 -7.704 112 3HZ LYS 13 3HZ LYS 13 8.629 -6.078 -8.229 113 H SER 14 H SER 14 3.458 -6.607 -1.969 114 HA SER 14 HA SER 14 1.901 -4.666 -0.510 115 1HB SER 14 2HB SER 14 3.195 -7.233 0.466 116 2HB SER 14 1HB SER 14 1.985 -6.291 1.335 117 HG SER 14 HG SER 14 0.770 -7.759 0.353 118 H ARG 15 H ARG 15 5.257 -5.582 -0.743 119 HA ARG 15 HA ARG 15 6.070 -3.863 1.478 120 1HB ARG 15 2HB ARG 15 7.677 -5.515 -0.485 121 2HB ARG 15 1HB ARG 15 8.374 -4.584 0.835 122 1HG ARG 15 2HG ARG 15 7.316 -5.967 2.469 123 2HG ARG 15 1HG ARG 15 6.363 -6.788 1.233 124 1HD ARG 15 2HD ARG 15 8.236 -8.178 1.961 125 2HD ARG 15 1HD ARG 15 8.411 -7.721 0.267 126 HE ARG 15 HE ARG 15 9.794 -6.061 2.214 127 1HH1 ARG 15 1HH1 ARG 15 9.994 -8.616 -0.095 128 2HH1 ARG 15 2HH1 ARG 15 11.720 -8.525 -0.188 129 1HH2 ARG 15 1HH2 ARG 15 11.995 -5.942 2.045 130 2HH2 ARG 15 2HH2 ARG 15 12.829 -7.034 0.992 131 H VAL 16 H VAL 16 6.031 -1.732 1.063 132 HA VAL 16 HA VAL 16 6.835 -0.795 -1.622 133 HB VAL 16 HB VAL 16 4.989 0.580 0.341 134 1HG1 VAL 16 1HG1 VAL 16 4.495 2.105 -1.532 135 2HG1 VAL 16 2HG1 VAL 16 5.730 1.301 -2.500 136 3HG1 VAL 16 3HG1 VAL 16 6.188 2.183 -1.043 137 1HG2 VAL 16 1HG2 VAL 16 3.200 0.030 -1.263 138 2HG2 VAL 16 2HG2 VAL 16 3.940 -1.412 -0.570 139 3HG2 VAL 16 3HG2 VAL 16 4.351 -0.912 -2.211 140 H ALA 17 H ALA 17 8.779 0.150 -1.661 141 HA ALA 17 HA ALA 17 9.978 1.355 0.666 142 1HB ALA 17 1HB ALA 17 11.339 0.215 -1.037 143 2HB ALA 17 2HB ALA 17 11.840 1.891 -0.812 144 3HB ALA 17 3HB ALA 17 10.878 1.439 -2.222 145 H CYS 18 H CYS 18 9.099 3.209 1.393 146 HA CYS 18 HA CYS 18 7.541 4.918 -0.274 147 1HB CYS 18 2HB CYS 18 8.485 5.325 2.568 148 2HB CYS 18 1HB CYS 18 7.255 6.289 1.756 149 HG CYS 18 HG CYS 18 6.633 2.996 1.727 150 H ASP 19 H ASP 19 9.030 5.584 -1.882 151 HA ASP 19 HA ASP 19 10.625 6.911 -2.858 152 1HB ASP 19 2HB ASP 19 9.160 8.833 -1.046 153 2HB ASP 19 1HB ASP 19 10.238 9.345 -2.342 154 H GLY 20 H GLY 20 12.319 5.635 -1.627 155 1HA GLY 20 2HA GLY 20 14.089 7.546 -0.352 156 2HA GLY 20 1HA GLY 20 13.501 6.277 0.703 157 H GLY 21 H GLY 21 16.190 6.910 -0.088 158 1HA GLY 21 2HA GLY 21 17.123 4.248 -0.630 159 2HA GLY 21 1HA GLY 21 17.448 5.362 -1.955 160 H GLU 22 H GLU 22 19.623 5.730 -1.803 161 HA GLU 22 HA GLU 22 20.828 6.365 0.771 162 1HB GLU 22 2HB GLU 22 21.951 6.173 -2.029 163 2HB GLU 22 1HB GLU 22 22.916 6.655 -0.639 164 1HG GLU 22 2HG GLU 22 22.656 4.540 0.397 165 2HG GLU 22 1HG GLU 22 21.406 4.056 -0.750 166 H GLY 23 H GLY 23 20.784 8.329 1.597 167 1HA GLY 23 2HA GLY 23 20.460 10.601 1.819 168 2HA GLY 23 1HA GLY 23 21.795 10.653 0.692 169 H ALA 24 H ALA 24 21.399 11.164 -1.485 170 HA ALA 24 HA ALA 24 19.392 13.123 -1.828 171 1HB ALA 24 1HB ALA 24 20.250 13.360 -4.088 172 2HB ALA 24 2HB ALA 24 21.117 11.831 -3.941 173 3HB ALA 24 3HB ALA 24 21.576 13.207 -2.938 174 H LEU 25 H LEU 25 19.269 9.733 -2.349 175 HA LEU 25 HA LEU 25 17.254 9.773 -4.409 176 1HB LEU 25 2HB LEU 25 18.161 7.514 -2.613 177 2HB LEU 25 1HB LEU 25 17.126 7.341 -4.020 178 HG LEU 25 HG LEU 25 20.010 8.261 -4.050 179 1HD1 LEU 25 1HD1 LEU 25 19.795 5.886 -3.584 180 2HD1 LEU 25 2HD1 LEU 25 20.434 6.144 -5.206 181 3HD1 LEU 25 3HD1 LEU 25 18.745 5.682 -4.987 182 1HD2 LEU 25 1HD2 LEU 25 19.807 8.153 -6.496 183 2HD2 LEU 25 2HD2 LEU 25 18.727 9.361 -5.803 184 3HD2 LEU 25 3HD2 LEU 25 18.083 7.807 -6.337 185 H GLY 26 H GLY 26 17.079 10.542 -1.192 186 1HA GLY 26 2HA GLY 26 14.731 11.301 -0.636 187 2HA GLY 26 1HA GLY 26 14.263 9.641 -0.966 188 H HIS 27 H HIS 27 13.707 8.738 0.925 189 HA HIS 27 HA HIS 27 15.114 9.426 3.402 190 1HB HIS 27 2HB HIS 27 13.067 7.228 3.168 191 2HB HIS 27 1HB HIS 27 13.384 8.309 4.526 192 HD1 HIS 27 HD1 HIS 27 11.317 7.907 1.544 193 HD2 HIS 27 HD2 HIS 27 12.382 11.022 4.077 194 HE1 HIS 27 HE1 HIS 27 9.763 9.765 0.996 195 HE2 HIS 27 HE2 HIS 27 10.293 11.582 2.658 196 HA PRO 28 HA PRO 28 18.083 6.113 3.383 197 1HB PRO 28 2HB PRO 28 17.422 5.470 6.206 198 2HB PRO 28 1HB PRO 28 18.951 6.004 5.499 199 1HG PRO 28 2HG PRO 28 17.483 7.660 6.987 200 2HG PRO 28 1HG PRO 28 18.341 8.248 5.550 201 1HD PRO 28 2HD PRO 28 15.430 7.572 5.873 202 2HD PRO 28 1HD PRO 28 16.176 8.962 5.054 203 H ARG 29 H ARG 29 16.148 5.012 2.072 204 HA ARG 29 HA ARG 29 14.985 3.223 1.462 205 1HB ARG 29 2HB ARG 29 17.384 2.385 1.595 206 2HB ARG 29 1HB ARG 29 16.903 1.592 3.089 207 1HG ARG 29 2HG ARG 29 16.710 0.015 1.306 208 2HG ARG 29 1HG ARG 29 15.086 0.438 1.819 209 1HD ARG 29 2HD ARG 29 14.901 2.007 -0.045 210 2HD ARG 29 1HD ARG 29 16.539 1.616 -0.555 211 HE ARG 29 HE ARG 29 14.526 -0.508 -0.478 212 1HH1 ARG 29 1HH1 ARG 29 16.696 1.473 -2.264 213 2HH1 ARG 29 2HH1 ARG 29 16.410 0.648 -3.753 214 1HH2 ARG 29 1HH2 ARG 29 14.172 -1.579 -2.416 215 2HH2 ARG 29 2HH2 ARG 29 14.979 -1.042 -3.842 216 H VAL 30 H VAL 30 13.210 3.782 2.534 217 HA VAL 30 HA VAL 30 12.613 2.432 5.088 218 HB VAL 30 HB VAL 30 10.683 4.014 5.273 219 1HG1 VAL 30 1HG1 VAL 30 13.421 5.272 4.993 220 2HG1 VAL 30 2HG1 VAL 30 12.790 4.451 6.423 221 3HG1 VAL 30 3HG1 VAL 30 12.059 5.960 5.878 222 1HG2 VAL 30 1HG2 VAL 30 10.666 6.019 3.831 223 2HG2 VAL 30 2HG2 VAL 30 10.363 4.542 2.916 224 3HG2 VAL 30 3HG2 VAL 30 11.948 5.312 2.849 225 H TRP 31 H TRP 31 11.538 0.576 4.947 226 HA TRP 31 HA TRP 31 9.704 0.099 2.691 227 1HB TRP 31 2HB TRP 31 11.023 -1.806 4.638 228 2HB TRP 31 1HB TRP 31 9.818 -2.305 3.456 229 HD1 TRP 31 HD1 TRP 31 13.481 -1.326 3.767 230 HE1 TRP 31 HE1 TRP 31 14.662 -1.836 1.540 231 HE3 TRP 31 HE3 TRP 31 9.382 -2.406 0.902 232 HZ2 TRP 31 HZ2 TRP 31 13.951 -2.581 -1.088 233 HZ3 TRP 31 HZ3 TRP 31 9.720 -3.010 -1.461 234 HH2 TRP 31 HH2 TRP 31 11.961 -3.095 -2.433 235 H LEU 32 H LEU 32 7.566 0.244 3.020 236 HA LEU 32 HA LEU 32 6.501 -0.364 5.711 237 1HB LEU 32 2HB LEU 32 5.554 1.607 3.633 238 2HB LEU 32 1HB LEU 32 4.474 1.016 4.880 239 HG LEU 32 HG LEU 32 6.095 1.903 6.598 240 1HD1 LEU 32 1HD1 LEU 32 7.705 3.614 5.889 241 2HD1 LEU 32 2HD1 LEU 32 7.364 3.228 4.201 242 3HD1 LEU 32 3HD1 LEU 32 8.105 2.021 5.250 243 1HD2 LEU 32 1HD2 LEU 32 5.376 4.228 6.359 244 2HD2 LEU 32 2HD2 LEU 32 4.059 3.108 6.014 245 3HD2 LEU 32 3HD2 LEU 32 4.899 3.914 4.689 246 H GLN 33 H GLN 33 5.004 -1.930 5.908 247 HA GLN 33 HA GLN 33 4.308 -3.495 3.534 248 1HB GLN 33 2HB GLN 33 5.231 -4.760 5.348 249 2HB GLN 33 1HB GLN 33 4.124 -4.037 6.505 250 1HG GLN 33 2HG GLN 33 3.407 -6.263 6.088 251 2HG GLN 33 1HG GLN 33 2.248 -5.175 5.333 252 1HE2 GLN 33 1HE2 GLN 33 5.396 -5.967 3.974 253 2HE2 GLN 33 2HE2 GLN 33 4.779 -6.857 2.629 254 H ILE 34 H ILE 34 2.431 -3.083 2.531 255 HA ILE 34 HA ILE 34 0.353 -1.487 3.549 256 HB ILE 34 HB ILE 34 0.337 -3.469 1.263 257 1HG1 ILE 34 2HG1 ILE 34 0.566 -0.443 1.305 258 2HG1 ILE 34 1HG1 ILE 34 1.900 -1.557 1.036 259 1HG2 ILE 34 1HG2 ILE 34 -1.700 -2.337 0.479 260 2HG2 ILE 34 2HG2 ILE 34 -1.726 -1.368 1.952 261 3HG2 ILE 34 3HG2 ILE 34 -1.949 -3.115 2.042 262 1HD1 ILE 34 1HD1 ILE 34 -0.510 -1.241 -0.738 263 2HD1 ILE 34 2HD1 ILE 34 0.857 -2.324 -1.018 264 3HD1 ILE 34 3HD1 ILE 34 1.095 -0.577 -1.036 265 HA PRO 35 HA PRO 35 -1.690 -4.612 6.068 266 1HB PRO 35 2HB PRO 35 -3.448 -3.007 7.277 267 2HB PRO 35 1HB PRO 35 -1.717 -2.884 7.622 268 1HG PRO 35 2HG PRO 35 -3.403 -1.203 5.797 269 2HG PRO 35 1HG PRO 35 -2.209 -0.678 6.994 270 1HD PRO 35 2HD PRO 35 -1.683 -0.910 4.310 271 2HD PRO 35 1HD PRO 35 -0.442 -1.075 5.570 272 H GLU 36 H GLU 36 -3.453 -5.940 5.745 273 HA GLU 36 HA GLU 36 -5.064 -5.568 3.413 274 1HB GLU 36 2HB GLU 36 -4.388 -7.801 4.195 275 2HB GLU 36 1HB GLU 36 -5.352 -7.592 5.652 276 1HG GLU 36 2HG GLU 36 -7.384 -7.457 4.275 277 2HG GLU 36 1HG GLU 36 -6.409 -7.690 2.827 278 H ASP 37 H ASP 37 -5.548 -4.912 6.808 279 HA ASP 37 HA ASP 37 -8.351 -4.739 6.857 280 1HB ASP 37 2HB ASP 37 -7.940 -3.219 8.860 281 2HB ASP 37 1HB ASP 37 -7.244 -4.832 8.937 282 H THR 38 H THR 38 -5.975 -2.512 5.619 283 HA THR 38 HA THR 38 -8.102 -0.525 5.076 284 HB THR 38 HB THR 38 -6.354 1.118 4.678 285 HG1 THR 38 HG1 THR 38 -4.130 0.464 5.056 286 1HG2 THR 38 1HG2 THR 38 -7.040 0.825 7.008 287 2HG2 THR 38 2HG2 THR 38 -5.332 1.254 6.905 288 3HG2 THR 38 3HG2 THR 38 -5.805 -0.416 7.222 289 H GLY 39 H GLY 39 -5.239 -2.009 3.562 290 1HA GLY 39 2HA GLY 39 -5.200 -2.919 1.351 291 2HA GLY 39 1HA GLY 39 -6.563 -1.893 0.927 292 H TRP 40 H TRP 40 -4.481 -0.086 2.736 293 HA TRP 40 HA TRP 40 -2.705 0.760 0.605 294 1HB TRP 40 2HB TRP 40 -3.538 3.143 0.723 295 2HB TRP 40 1HB TRP 40 -4.649 2.011 -0.041 296 HD1 TRP 40 HD1 TRP 40 -7.026 1.778 0.992 297 HE1 TRP 40 HE1 TRP 40 -8.245 2.866 2.973 298 HE3 TRP 40 HE3 TRP 40 -3.055 4.123 3.204 299 HZ2 TRP 40 HZ2 TRP 40 -7.615 4.498 5.174 300 HZ3 TRP 40 HZ3 TRP 40 -3.455 5.421 5.251 301 HH2 TRP 40 HH2 TRP 40 -5.687 5.606 6.215 302 H VAL 41 H VAL 41 -1.173 2.428 1.314 303 HA VAL 41 HA VAL 41 -1.154 3.031 4.180 304 HB VAL 41 HB VAL 41 0.291 1.060 3.971 305 1HG1 VAL 41 1HG1 VAL 41 2.350 1.093 2.664 306 2HG1 VAL 41 2HG1 VAL 41 1.956 2.700 2.052 307 3HG1 VAL 41 3HG1 VAL 41 0.945 1.322 1.620 308 1HG2 VAL 41 1HG2 VAL 41 1.900 3.573 4.456 309 2HG2 VAL 41 2HG2 VAL 41 2.295 1.955 5.036 310 3HG2 VAL 41 3HG2 VAL 41 0.853 2.778 5.633 311 H GLU 42 H GLU 42 -1.037 5.188 4.358 312 HA GLU 42 HA GLU 42 0.408 6.706 2.295 313 1HB GLU 42 2HB GLU 42 -0.715 8.712 3.290 314 2HB GLU 42 1HB GLU 42 -1.805 7.533 2.582 315 1HG GLU 42 2HG GLU 42 -2.212 6.657 4.901 316 2HG GLU 42 1HG GLU 42 -1.304 8.045 5.505 317 H CYS 43 H CYS 43 2.455 7.091 2.710 318 HA CYS 43 HA CYS 43 3.504 6.424 5.301 319 1HB CYS 43 2HB CYS 43 4.665 5.699 3.303 320 2HB CYS 43 1HB CYS 43 4.883 7.365 2.787 321 HG CYS 43 HG CYS 43 6.872 5.535 4.564 322 HA PRO 44 HA PRO 44 3.801 10.623 6.895 323 1HB PRO 44 2HB PRO 44 5.311 10.038 9.084 324 2HB PRO 44 1HB PRO 44 3.579 9.696 8.994 325 1HG PRO 44 2HG PRO 44 5.895 7.841 8.534 326 2HG PRO 44 1HG PRO 44 4.412 7.564 9.468 327 1HD PRO 44 2HD PRO 44 4.717 6.617 6.961 328 2HD PRO 44 1HD PRO 44 3.142 7.160 7.575 329 H TYR 45 H TYR 45 6.388 8.594 5.860 330 HA TYR 45 HA TYR 45 8.470 10.580 6.225 331 1HB TYR 45 2HB TYR 45 8.542 7.918 4.778 332 2HB TYR 45 1HB TYR 45 9.941 8.921 5.148 333 HD1 TYR 45 HD2 TYR 45 10.576 9.277 7.567 334 HD2 TYR 45 HD1 TYR 45 7.650 6.412 6.388 335 HE1 TYR 45 HE2 TYR 45 10.810 8.146 9.738 336 HE2 TYR 45 HE1 TYR 45 7.876 5.281 8.556 337 HH TYR 45 HH TYR 45 9.463 6.667 11.197 338 H CYS 46 H CYS 46 6.655 9.188 3.487 339 HA CYS 46 HA CYS 46 7.973 11.057 1.637 340 1HB CYS 46 2HB CYS 46 6.993 9.746 -0.150 341 2HB CYS 46 1HB CYS 46 7.763 8.659 1.002 342 HG CYS 46 HG CYS 46 5.659 7.166 0.687 343 H ASP 47 H ASP 47 5.035 10.708 3.360 344 HA ASP 47 HA ASP 47 3.183 12.016 3.543 345 1HB ASP 47 2HB ASP 47 4.951 13.845 3.243 346 2HB ASP 47 1HB ASP 47 4.437 13.926 1.565 347 H CYS 48 H CYS 48 3.653 10.034 1.272 348 HA CYS 48 HA CYS 48 1.429 10.914 -0.469 349 1HB CYS 48 2HB CYS 48 3.526 10.845 -1.738 350 2HB CYS 48 1HB CYS 48 3.788 9.178 -1.235 351 HG CYS 48 HG CYS 48 1.215 10.255 -3.228 352 H LYS 49 H LYS 49 0.022 9.235 -1.300 353 HA LYS 49 HA LYS 49 -0.341 7.097 0.688 354 1HB LYS 49 2HB LYS 49 -2.186 8.760 0.141 355 2HB LYS 49 1HB LYS 49 -2.306 7.986 -1.434 356 1HG LYS 49 2HG LYS 49 -2.767 5.826 -0.240 357 2HG LYS 49 1HG LYS 49 -2.844 6.748 1.261 358 1HD LYS 49 2HD LYS 49 -4.649 6.995 -1.146 359 2HD LYS 49 1HD LYS 49 -5.084 6.430 0.465 360 1HE LYS 49 2HE LYS 49 -4.298 9.238 -0.329 361 2HE LYS 49 1HE LYS 49 -5.897 8.682 0.157 362 1HZ LYS 49 1HZ LYS 49 -4.882 8.115 2.358 363 2HZ LYS 49 2HZ LYS 49 -4.929 9.763 2.000 364 3HZ LYS 49 3HZ LYS 49 -3.480 8.916 1.855 365 H TYR 50 H TYR 50 -0.186 4.949 0.170 366 HA TYR 50 HA TYR 50 0.233 4.244 -2.675 367 1HB TYR 50 2HB TYR 50 1.229 2.747 -0.238 368 2HB TYR 50 1HB TYR 50 1.581 2.364 -1.918 369 HD1 TYR 50 HD1 TYR 50 3.020 3.945 -3.260 370 HD2 TYR 50 HD2 TYR 50 2.519 4.338 0.954 371 HE1 TYR 50 HE1 TYR 50 5.041 5.343 -3.149 372 HE2 TYR 50 HE2 TYR 50 4.532 5.735 1.068 373 HH TYR 50 HH TYR 50 6.043 7.045 -1.675 374 H VAL 51 H VAL 51 -1.569 3.313 -3.497 375 HA VAL 51 HA VAL 51 -3.183 1.548 -1.774 376 HB VAL 51 HB VAL 51 -3.751 2.755 -4.488 377 1HG1 VAL 51 1HG1 VAL 51 -4.652 0.499 -4.536 378 2HG1 VAL 51 2HG1 VAL 51 -5.969 1.660 -4.373 379 3HG1 VAL 51 3HG1 VAL 51 -5.424 0.742 -2.969 380 1HG2 VAL 51 1HG2 VAL 51 -5.597 3.849 -3.311 381 2HG2 VAL 51 2HG2 VAL 51 -4.051 4.229 -2.554 382 3HG2 VAL 51 3HG2 VAL 51 -5.125 3.046 -1.812 383 H LEU 52 H LEU 52 -3.100 -0.595 -1.893 384 HA LEU 52 HA LEU 52 -1.346 -1.910 -3.759 385 1HB LEU 52 2HB LEU 52 -1.531 -2.635 -1.418 386 2HB LEU 52 1HB LEU 52 -3.213 -3.054 -1.674 387 HG LEU 52 HG LEU 52 -2.535 -4.814 -3.264 388 1HD1 LEU 52 1HD1 LEU 52 0.286 -4.040 -2.517 389 2HD1 LEU 52 2HD1 LEU 52 -0.473 -3.808 -4.093 390 3HD1 LEU 52 3HD1 LEU 52 -0.183 -5.439 -3.485 391 1HD2 LEU 52 1HD2 LEU 52 -1.597 -6.360 -1.637 392 2HD2 LEU 52 2HD2 LEU 52 -2.823 -5.344 -0.882 393 3HD2 LEU 52 3HD2 LEU 52 -1.114 -5.012 -0.606 394 H LYS 53 H LYS 53 -1.933 -2.377 -5.762 395 HA LYS 53 HA LYS 53 -4.575 -2.297 -6.741 396 1HB LYS 53 2HB LYS 53 -2.574 -1.871 -8.107 397 2HB LYS 53 1HB LYS 53 -2.107 -3.557 -7.955 398 1HG LYS 53 2HG LYS 53 -4.014 -4.262 -9.252 399 2HG LYS 53 1HG LYS 53 -4.647 -2.613 -9.285 400 1HD LYS 53 2HD LYS 53 -3.495 -3.258 -11.392 401 2HD LYS 53 1HD LYS 53 -2.760 -1.863 -10.598 402 1HE LYS 53 2HE LYS 53 -1.116 -3.470 -9.548 403 2HE LYS 53 1HE LYS 53 -1.765 -4.711 -10.620 404 1HZ LYS 53 1HZ LYS 53 -0.541 -2.160 -11.519 405 2HZ LYS 53 2HZ LYS 53 -1.067 -3.425 -12.513 406 3HZ LYS 53 3HZ LYS 53 0.251 -3.654 -11.479 407 H GLY 54 H GLY 54 -6.157 -3.759 -6.639 408 1HA GLY 54 2HA GLY 54 -7.158 -5.873 -6.793 409 2HA GLY 54 1HA GLY 54 -5.584 -6.623 -6.597 410 H SER 55 H SER 55 -6.258 -4.190 -4.275 411 HA SER 55 HA SER 55 -6.751 -6.285 -2.242 412 1HB SER 55 2HB SER 55 -5.654 -4.915 -0.646 413 2HB SER 55 1HB SER 55 -4.670 -4.787 -2.104 414 HG SER 55 HG SER 55 -5.107 -2.730 -2.194 415 H LYS 56 H LYS 56 -7.590 -4.766 -0.137 416 HA LYS 56 HA LYS 56 -10.349 -4.413 -0.557 417 1HB LYS 56 2HB LYS 56 -9.407 -4.993 1.623 418 2HB LYS 56 1HB LYS 56 -8.569 -3.450 1.699 419 1HG LYS 56 2HG LYS 56 -10.731 -2.283 1.781 420 2HG LYS 56 1HG LYS 56 -11.563 -3.840 1.720 421 1HD LYS 56 2HD LYS 56 -10.514 -4.493 3.839 422 2HD LYS 56 1HD LYS 56 -9.652 -2.954 3.894 423 1HE LYS 56 2HE LYS 56 -11.798 -1.763 4.003 424 2HE LYS 56 1HE LYS 56 -12.654 -3.305 3.962 425 1HZ LYS 56 1HZ LYS 56 -11.604 -3.907 6.046 426 2HZ LYS 56 2HZ LYS 56 -12.448 -2.450 6.210 427 3HZ LYS 56 3HZ LYS 56 -10.766 -2.439 6.080 428 H ALA 57 H ALA 57 -7.701 -2.255 -1.050 429 HA ALA 57 HA ALA 57 -9.396 0.138 -1.021 430 1HB ALA 57 1HB ALA 57 -7.166 0.235 0.013 431 2HB ALA 57 2HB ALA 57 -7.338 1.389 -1.309 432 3HB ALA 57 3HB ALA 57 -6.433 -0.105 -1.555 433 H ASP 58 H ASP 58 -8.817 -2.231 -3.204 434 HA ASP 58 HA ASP 58 -9.076 -0.406 -5.509 435 1HB ASP 58 2HB ASP 58 -6.753 -1.316 -5.297 436 2HB ASP 58 1HB ASP 58 -7.409 -2.939 -5.458 437 H ALA 59 H ALA 59 -9.766 -1.797 -7.529 438 HA ALA 59 HA ALA 59 -11.444 -2.909 -8.564 439 1HB ALA 59 1HB ALA 59 -12.103 -5.104 -7.756 440 2HB ALA 59 2HB ALA 59 -11.371 -4.774 -6.187 441 3HB ALA 59 3HB ALA 59 -10.354 -4.906 -7.621 442 H LEU 60 H LEU 60 -12.739 -1.010 -8.233 443 HA LEU 60 HA LEU 60 -14.383 -0.602 -5.964 444 1HB LEU 60 2HB LEU 60 -14.727 0.479 -8.766 445 2HB LEU 60 1HB LEU 60 -15.482 1.119 -7.319 446 HG LEU 60 HG LEU 60 -12.509 1.109 -7.883 447 1HD1 LEU 60 1HD1 LEU 60 -14.497 3.380 -7.921 448 2HD1 LEU 60 2HD1 LEU 60 -13.713 2.658 -9.327 449 3HD1 LEU 60 3HD1 LEU 60 -12.751 3.529 -8.134 450 1HD2 LEU 60 1HD2 LEU 60 -12.989 0.935 -5.496 451 2HD2 LEU 60 2HD2 LEU 60 -14.065 2.328 -5.598 452 3HD2 LEU 60 3HD2 LEU 60 -12.336 2.525 -5.891 453 H GLU 61 H GLU 61 -15.408 -1.451 -9.281 454 HA GLU 61 HA GLU 61 -17.989 -2.311 -8.447 455 1HB GLU 61 2HB GLU 61 -18.023 -3.289 -10.860 456 2HB GLU 61 1HB GLU 61 -17.998 -1.551 -10.623 457 1HG GLU 61 2HG GLU 61 -16.509 -2.054 -12.398 458 2HG GLU 61 1HG GLU 61 -15.531 -1.594 -11.010 459 H HIS 62 H HIS 62 -14.955 -3.990 -8.910 460 HA HIS 62 HA HIS 62 -14.199 -5.827 -7.828 461 1HB HIS 62 2HB HIS 62 -15.793 -5.181 -6.002 462 2HB HIS 62 1HB HIS 62 -17.004 -6.217 -6.749 463 HD1 HIS 62 HD1 HIS 62 -17.013 -8.598 -6.003 464 HD2 HIS 62 HD2 HIS 62 -13.428 -6.688 -5.124 465 HE1 HIS 62 HE1 HIS 62 -15.705 -10.231 -4.620 466 HE2 HIS 62 HE2 HIS 62 -13.619 -8.989 -3.960 467 H HIS 63 H HIS 63 -15.692 -5.829 -10.526 468 HA HIS 63 HA HIS 63 -16.567 -8.573 -10.693 469 1HB HIS 63 2HB HIS 63 -17.479 -6.693 -12.139 470 2HB HIS 63 1HB HIS 63 -15.970 -6.766 -13.040 471 HD1 HIS 63 HD1 HIS 63 -15.717 -8.634 -14.739 472 HD2 HIS 63 HD2 HIS 63 -19.169 -8.963 -12.456 473 HE1 HIS 63 HE1 HIS 63 -17.094 -10.405 -15.859 474 HE2 HIS 63 HE2 HIS 63 -19.243 -10.467 -14.556 475 H HIS 64 H HIS 64 -13.588 -6.946 -10.833 476 HA HIS 64 HA HIS 64 -12.128 -9.053 -12.165 477 1HB HIS 64 2HB HIS 64 -11.322 -6.691 -12.105 478 2HB HIS 64 1HB HIS 64 -11.110 -6.827 -10.364 479 HD1 HIS 64 HD1 HIS 64 -8.644 -6.744 -10.091 480 HD2 HIS 64 HD2 HIS 64 -9.783 -9.357 -13.114 481 HE1 HIS 64 HE1 HIS 64 -6.531 -7.868 -10.841 482 HE2 HIS 64 HE2 HIS 64 -7.269 -9.554 -12.550 483 H HIS 65 H HIS 65 -12.430 -10.995 -11.161 484 HA HIS 65 HA HIS 65 -12.784 -11.095 -8.277 485 1HB HIS 65 2HB HIS 65 -13.629 -13.324 -8.612 486 2HB HIS 65 1HB HIS 65 -14.331 -12.278 -9.843 487 HD1 HIS 65 HD1 HIS 65 -12.123 -15.230 -9.388 488 HD2 HIS 65 HD2 HIS 65 -13.400 -12.777 -12.489 489 HE1 HIS 65 HE1 HIS 65 -11.450 -16.408 -11.498 490 HE2 HIS 65 HE2 HIS 65 -12.035 -14.801 -13.343 491 H HIS 66 H HIS 66 -11.555 -12.164 -6.815 492 HA HIS 66 HA HIS 66 -9.778 -14.258 -7.383 493 1HB HIS 66 2HB HIS 66 -7.611 -13.297 -7.045 494 2HB HIS 66 1HB HIS 66 -8.397 -12.338 -8.291 495 HD1 HIS 66 HD1 HIS 66 -6.752 -12.097 -5.049 496 HD2 HIS 66 HD2 HIS 66 -9.328 -9.739 -7.303 497 HE1 HIS 66 HE1 HIS 66 -6.649 -9.818 -4.017 498 HE2 HIS 66 HE2 HIS 66 -8.116 -8.384 -5.459 499 H HIS 67 H HIS 67 -9.792 -15.455 -5.562 500 HA HIS 67 HA HIS 67 -10.043 -14.054 -2.962 501 1HB HIS 67 2HB HIS 67 -11.269 -16.697 -3.794 502 2HB HIS 67 1HB HIS 67 -11.263 -16.090 -2.142 503 HD1 HIS 67 HD1 HIS 67 -13.829 -16.652 -3.964 504 HD2 HIS 67 HD2 HIS 67 -12.159 -12.949 -3.095 505 HE1 HIS 67 HE1 HIS 67 -15.680 -14.988 -4.274 506 HE2 HIS 67 HE2 HIS 67 -14.701 -12.791 -3.539 Start of MODEL 13 1 1H MET 1 1H MET 1 -8.157 21.842 3.491 2 2H MET 1 2H MET 1 -9.441 20.914 2.892 3 3H MET 1 3H MET 1 -9.720 22.483 3.450 4 HA MET 1 HA MET 1 -9.701 22.321 1.002 5 1HB MET 1 2HB MET 1 -7.492 23.988 2.249 6 2HB MET 1 1HB MET 1 -8.207 24.270 0.666 7 1HG MET 1 2HG MET 1 -10.350 24.759 1.680 8 2HG MET 1 1HG MET 1 -9.713 24.375 3.278 9 1HE MET 1 1HE MET 1 -6.789 25.703 3.154 10 2HE MET 1 2HE MET 1 -7.887 25.827 4.529 11 3HE MET 1 3HE MET 1 -7.150 27.279 3.854 12 H THR 2 H THR 2 -8.025 20.012 2.006 13 HA THR 2 HA THR 2 -5.428 20.209 0.761 14 HB THR 2 HB THR 2 -6.681 17.638 1.749 15 HG1 THR 2 HG1 THR 2 -5.679 19.835 3.267 16 1HG2 THR 2 1HG2 THR 2 -4.470 17.467 0.700 17 2HG2 THR 2 2HG2 THR 2 -4.362 17.142 2.431 18 3HG2 THR 2 3HG2 THR 2 -3.842 18.702 1.792 19 H ILE 3 H ILE 3 -7.847 20.358 -1.029 20 HA ILE 3 HA ILE 3 -8.527 19.668 -3.088 21 HB ILE 3 HB ILE 3 -5.992 17.996 -3.116 22 1HG1 ILE 3 2HG1 ILE 3 -5.479 20.354 -2.724 23 2HG1 ILE 3 1HG1 ILE 3 -4.991 19.891 -4.351 24 1HG2 ILE 3 1HG2 ILE 3 -7.713 18.954 -5.412 25 2HG2 ILE 3 2HG2 ILE 3 -7.569 17.291 -4.843 26 3HG2 ILE 3 3HG2 ILE 3 -6.177 18.095 -5.563 27 1HD1 ILE 3 1HD1 ILE 3 -6.015 22.084 -4.332 28 2HD1 ILE 3 2HD1 ILE 3 -7.482 21.419 -3.617 29 3HD1 ILE 3 3HD1 ILE 3 -7.004 20.947 -5.248 30 H GLN 4 H GLN 4 -8.338 17.658 -0.477 31 HA GLN 4 HA GLN 4 -9.224 15.695 0.176 32 1HB GLN 4 2HB GLN 4 -11.047 16.348 -2.146 33 2HB GLN 4 1HB GLN 4 -11.321 14.964 -1.097 34 1HG GLN 4 2HG GLN 4 -12.707 16.819 -0.413 35 2HG GLN 4 1HG GLN 4 -11.511 16.474 0.834 36 1HE2 GLN 4 1HE2 GLN 4 -12.555 18.723 -1.592 37 2HE2 GLN 4 2HE2 GLN 4 -11.567 20.044 -1.078 38 H ALA 5 H ALA 5 -7.050 15.687 -1.907 39 HA ALA 5 HA ALA 5 -7.325 12.865 -2.675 40 1HB ALA 5 1HB ALA 5 -6.369 14.996 -4.585 41 2HB ALA 5 2HB ALA 5 -7.950 14.220 -4.638 42 3HB ALA 5 3HB ALA 5 -6.492 13.267 -4.914 43 HA PRO 6 HA PRO 6 -3.126 13.299 -0.846 44 1HB PRO 6 2HB PRO 6 -3.750 10.549 0.042 45 2HB PRO 6 1HB PRO 6 -3.189 11.930 0.990 46 1HG PRO 6 2HG PRO 6 -5.705 10.991 1.203 47 2HG PRO 6 1HG PRO 6 -5.331 12.719 1.358 48 1HD PRO 6 2HD PRO 6 -6.454 11.227 -0.994 49 2HD PRO 6 1HD PRO 6 -6.917 12.814 -0.340 50 H GLU 7 H GLU 7 -2.203 13.232 -2.871 51 HA GLU 7 HA GLU 7 -2.185 11.790 -5.019 52 1HB GLU 7 2HB GLU 7 -0.412 13.439 -4.329 53 2HB GLU 7 1HB GLU 7 0.446 12.117 -3.559 54 1HG GLU 7 2HG GLU 7 -0.278 12.003 -6.469 55 2HG GLU 7 1HG GLU 7 1.151 12.868 -5.923 56 H THR 8 H THR 8 -2.732 9.749 -5.334 57 HA THR 8 HA THR 8 -1.734 7.653 -3.516 58 HB THR 8 HB THR 8 -4.203 7.769 -5.267 59 HG1 THR 8 HG1 THR 8 -3.868 8.784 -2.974 60 1HG2 THR 8 1HG2 THR 8 -3.274 5.517 -3.475 61 2HG2 THR 8 2HG2 THR 8 -3.357 5.475 -5.236 62 3HG2 THR 8 3HG2 THR 8 -4.837 5.608 -4.288 63 H LYS 9 H LYS 9 -0.883 5.735 -4.271 64 HA LYS 9 HA LYS 9 -0.497 5.444 -7.182 65 1HB LYS 9 2HB LYS 9 1.563 5.079 -5.001 66 2HB LYS 9 1HB LYS 9 1.744 4.359 -6.594 67 1HG LYS 9 2HG LYS 9 1.675 6.591 -7.608 68 2HG LYS 9 1HG LYS 9 1.509 7.304 -6.004 69 1HD LYS 9 2HD LYS 9 3.685 6.442 -5.356 70 2HD LYS 9 1HD LYS 9 3.845 5.609 -6.904 71 1HE LYS 9 2HE LYS 9 5.147 7.651 -6.929 72 2HE LYS 9 1HE LYS 9 3.801 7.794 -8.056 73 1HZ LYS 9 1HZ LYS 9 3.930 8.961 -5.325 74 2HZ LYS 9 2HZ LYS 9 2.594 9.061 -6.353 75 3HZ LYS 9 3HZ LYS 9 4.051 9.806 -6.780 76 H ILE 10 H ILE 10 -1.548 3.690 -7.802 77 HA ILE 10 HA ILE 10 -2.187 1.575 -5.912 78 HB ILE 10 HB ILE 10 -2.915 1.802 -8.844 79 1HG1 ILE 10 2HG1 ILE 10 -4.516 2.521 -6.365 80 2HG1 ILE 10 1HG1 ILE 10 -3.818 3.673 -7.496 81 1HG2 ILE 10 1HG2 ILE 10 -4.050 0.042 -6.664 82 2HG2 ILE 10 2HG2 ILE 10 -3.014 -0.495 -7.986 83 3HG2 ILE 10 3HG2 ILE 10 -4.626 0.129 -8.331 84 1HD1 ILE 10 1HD1 ILE 10 -5.990 1.679 -8.099 85 2HD1 ILE 10 2HD1 ILE 10 -5.281 2.805 -9.258 86 3HD1 ILE 10 3HD1 ILE 10 -6.186 3.418 -7.875 87 H VAL 11 H VAL 11 -0.387 0.395 -5.482 88 HA VAL 11 HA VAL 11 1.260 -0.566 -7.732 89 HB VAL 11 HB VAL 11 3.020 -1.006 -6.034 90 1HG1 VAL 11 1HG1 VAL 11 3.022 1.081 -7.293 91 2HG1 VAL 11 2HG1 VAL 11 3.615 1.347 -5.654 92 3HG1 VAL 11 3HG1 VAL 11 1.975 1.831 -6.088 93 1HG2 VAL 11 1HG2 VAL 11 1.604 -1.325 -4.069 94 2HG2 VAL 11 2HG2 VAL 11 1.114 0.370 -4.129 95 3HG2 VAL 11 3HG2 VAL 11 2.792 -0.053 -3.778 96 H ASP 12 H ASP 12 1.950 -2.729 -7.824 97 HA ASP 12 HA ASP 12 -0.062 -4.622 -7.063 98 1HB ASP 12 2HB ASP 12 2.632 -5.072 -8.377 99 2HB ASP 12 1HB ASP 12 1.309 -6.234 -8.307 100 H LYS 13 H LYS 13 2.834 -3.505 -5.628 101 HA LYS 13 HA LYS 13 3.152 -5.962 -4.040 102 1HB LYS 13 2HB LYS 13 5.500 -5.331 -3.758 103 2HB LYS 13 1HB LYS 13 5.072 -5.458 -5.458 104 1HG LYS 13 2HG LYS 13 4.744 -2.915 -5.383 105 2HG LYS 13 1HG LYS 13 5.592 -2.979 -3.839 106 1HD LYS 13 2HD LYS 13 6.639 -3.847 -6.536 107 2HD LYS 13 1HD LYS 13 7.174 -2.462 -5.586 108 1HE LYS 13 2HE LYS 13 7.488 -5.374 -4.839 109 2HE LYS 13 1HE LYS 13 8.764 -4.298 -5.406 110 1HZ LYS 13 1HZ LYS 13 7.267 -4.105 -2.853 111 2HZ LYS 13 2HZ LYS 13 8.325 -2.914 -3.411 112 3HZ LYS 13 3HZ LYS 13 8.908 -4.459 -3.057 113 H SER 14 H SER 14 3.344 -5.862 -1.802 114 HA SER 14 HA SER 14 2.120 -3.573 -0.542 115 1HB SER 14 2HB SER 14 2.387 -4.923 1.561 116 2HB SER 14 1HB SER 14 1.497 -5.739 0.286 117 HG SER 14 HG SER 14 2.920 -7.245 0.895 118 H ARG 15 H ARG 15 5.374 -4.985 -0.551 119 HA ARG 15 HA ARG 15 6.329 -3.173 1.474 120 1HB ARG 15 2HB ARG 15 7.773 -5.101 -0.339 121 2HB ARG 15 1HB ARG 15 8.591 -4.095 0.850 122 1HG ARG 15 2HG ARG 15 6.471 -6.151 1.448 123 2HG ARG 15 1HG ARG 15 8.208 -6.340 1.676 124 1HD ARG 15 2HD ARG 15 8.254 -4.646 3.360 125 2HD ARG 15 1HD ARG 15 6.582 -4.198 3.030 126 HE ARG 15 HE ARG 15 5.954 -6.419 3.900 127 1HH1 ARG 15 1HH1 ARG 15 9.085 -5.214 4.732 128 2HH1 ARG 15 2HH1 ARG 15 9.099 -6.025 6.257 129 1HH2 ARG 15 1HH2 ARG 15 6.010 -7.464 5.832 130 2HH2 ARG 15 2HH2 ARG 15 7.381 -7.298 6.871 131 H VAL 16 H VAL 16 7.153 -1.252 1.259 132 HA VAL 16 HA VAL 16 8.190 -0.299 -1.321 133 HB VAL 16 HB VAL 16 6.041 1.191 0.226 134 1HG1 VAL 16 1HG1 VAL 16 7.664 2.734 -0.711 135 2HG1 VAL 16 2HG1 VAL 16 6.151 2.835 -1.610 136 3HG1 VAL 16 3HG1 VAL 16 7.525 1.964 -2.292 137 1HG2 VAL 16 1HG2 VAL 16 4.635 0.884 -1.756 138 2HG2 VAL 16 2HG2 VAL 16 5.118 -0.672 -1.083 139 3HG2 VAL 16 3HG2 VAL 16 5.914 -0.054 -2.529 140 H ALA 17 H ALA 17 10.093 0.718 -0.970 141 HA ALA 17 HA ALA 17 10.905 1.465 1.699 142 1HB ALA 17 1HB ALA 17 13.035 2.077 0.664 143 2HB ALA 17 2HB ALA 17 12.325 1.877 -0.939 144 3HB ALA 17 3HB ALA 17 12.504 0.481 0.123 145 H CYS 18 H CYS 18 10.199 3.341 2.606 146 HA CYS 18 HA CYS 18 10.405 5.811 1.047 147 1HB CYS 18 2HB CYS 18 8.094 5.019 0.676 148 2HB CYS 18 1HB CYS 18 7.819 5.038 2.414 149 HG CYS 18 HG CYS 18 6.776 7.280 0.722 150 H ASP 19 H ASP 19 11.968 6.636 2.368 151 HA ASP 19 HA ASP 19 11.006 7.691 4.922 152 1HB ASP 19 2HB ASP 19 12.310 5.658 5.464 153 2HB ASP 19 1HB ASP 19 13.701 6.329 4.621 154 H GLY 20 H GLY 20 10.838 9.399 3.146 155 1HA GLY 20 2HA GLY 20 12.432 11.550 3.568 156 2HA GLY 20 1HA GLY 20 13.295 10.681 2.305 157 H GLY 21 H GLY 21 12.752 12.926 1.321 158 1HA GLY 21 2HA GLY 21 10.144 13.491 0.398 159 2HA GLY 21 1HA GLY 21 11.629 14.065 -0.346 160 H GLU 22 H GLU 22 12.771 11.673 -1.102 161 HA GLU 22 HA GLU 22 10.966 9.924 -2.461 162 1HB GLU 22 2HB GLU 22 11.812 12.274 -3.895 163 2HB GLU 22 1HB GLU 22 12.555 10.868 -4.644 164 1HG GLU 22 2HG GLU 22 9.605 11.291 -4.170 165 2HG GLU 22 1HG GLU 22 10.447 11.398 -5.716 166 H GLY 23 H GLY 23 12.379 8.454 -4.053 167 1HA GLY 23 2HA GLY 23 14.289 7.042 -2.698 168 2HA GLY 23 1HA GLY 23 14.248 7.156 -4.447 169 H ALA 24 H ALA 24 15.032 9.681 -4.976 170 HA ALA 24 HA ALA 24 17.850 9.631 -4.307 171 1HB ALA 24 1HB ALA 24 18.032 11.446 -5.951 172 2HB ALA 24 2HB ALA 24 16.273 11.505 -6.076 173 3HB ALA 24 3HB ALA 24 17.147 10.065 -6.598 174 H LEU 25 H LEU 25 15.233 10.872 -2.764 175 HA LEU 25 HA LEU 25 16.798 13.031 -1.501 176 1HB LEU 25 2HB LEU 25 14.704 13.606 -3.041 177 2HB LEU 25 1HB LEU 25 13.799 13.168 -1.606 178 HG LEU 25 HG LEU 25 15.881 15.368 -1.765 179 1HD1 LEU 25 1HD1 LEU 25 13.864 15.914 -3.014 180 2HD1 LEU 25 2HD1 LEU 25 13.991 16.898 -1.557 181 3HD1 LEU 25 3HD1 LEU 25 12.874 15.534 -1.604 182 1HD2 LEU 25 1HD2 LEU 25 15.098 16.019 0.465 183 2HD2 LEU 25 2HD2 LEU 25 15.779 14.394 0.476 184 3HD2 LEU 25 3HD2 LEU 25 14.030 14.615 0.505 185 H GLY 26 H GLY 26 17.143 10.677 -0.492 186 1HA GLY 26 2HA GLY 26 17.075 10.435 2.016 187 2HA GLY 26 1HA GLY 26 15.330 10.465 1.843 188 H HIS 27 H HIS 27 14.901 8.441 2.634 189 HA HIS 27 HA HIS 27 14.409 6.226 2.464 190 1HB HIS 27 2HB HIS 27 15.415 6.612 -0.364 191 2HB HIS 27 1HB HIS 27 14.678 5.124 0.218 192 HD1 HIS 27 HD1 HIS 27 13.417 8.627 0.953 193 HD2 HIS 27 HD2 HIS 27 12.337 5.236 -1.188 194 HE1 HIS 27 HE1 HIS 27 11.066 9.046 0.172 195 HE2 HIS 27 HE2 HIS 27 10.484 7.043 -1.234 196 HA PRO 28 HA PRO 28 19.051 5.234 3.138 197 1HB PRO 28 2HB PRO 28 18.679 4.638 5.823 198 2HB PRO 28 1HB PRO 28 19.304 6.169 5.201 199 1HG PRO 28 2HG PRO 28 16.529 5.466 6.067 200 2HG PRO 28 1HG PRO 28 17.446 6.960 6.340 201 1HD PRO 28 2HD PRO 28 15.532 6.819 4.463 202 2HD PRO 28 1HD PRO 28 17.014 7.762 4.196 203 H ARG 29 H ARG 29 16.446 3.705 5.050 204 HA ARG 29 HA ARG 29 15.943 1.622 3.323 205 1HB ARG 29 2HB ARG 29 18.373 1.050 4.235 206 2HB ARG 29 1HB ARG 29 17.450 0.379 5.574 207 1HG ARG 29 2HG ARG 29 17.864 -1.340 3.961 208 2HG ARG 29 1HG ARG 29 16.151 -0.963 3.947 209 1HD ARG 29 2HD ARG 29 16.380 0.335 1.948 210 2HD ARG 29 1HD ARG 29 18.137 0.227 2.013 211 HE ARG 29 HE ARG 29 17.114 -2.367 1.846 212 1HH1 ARG 29 1HH1 ARG 29 17.258 0.502 -0.062 213 2HH1 ARG 29 2HH1 ARG 29 17.286 -0.368 -1.555 214 1HH2 ARG 29 1HH2 ARG 29 17.148 -3.468 -0.104 215 2HH2 ARG 29 2HH2 ARG 29 17.236 -2.569 -1.579 216 H VAL 30 H VAL 30 13.976 2.254 3.970 217 HA VAL 30 HA VAL 30 12.961 1.043 6.450 218 HB VAL 30 HB VAL 30 12.276 3.849 5.516 219 1HG1 VAL 30 1HG1 VAL 30 10.791 3.954 7.484 220 2HG1 VAL 30 2HG1 VAL 30 11.098 2.244 7.793 221 3HG1 VAL 30 3HG1 VAL 30 10.267 2.738 6.317 222 1HG2 VAL 30 1HG2 VAL 30 13.183 4.572 7.672 223 2HG2 VAL 30 2HG2 VAL 30 14.402 3.711 6.731 224 3HG2 VAL 30 3HG2 VAL 30 13.588 2.902 8.072 225 H TRP 31 H TRP 31 11.399 -0.357 5.920 226 HA TRP 31 HA TRP 31 10.070 -0.049 3.310 227 1HB TRP 31 2HB TRP 31 10.497 -2.522 5.002 228 2HB TRP 31 1HB TRP 31 9.689 -2.490 3.437 229 HD1 TRP 31 HD1 TRP 31 13.160 -2.222 5.026 230 HE1 TRP 31 HE1 TRP 31 14.935 -2.534 3.191 231 HE3 TRP 31 HE3 TRP 31 10.095 -2.213 0.934 232 HZ2 TRP 31 HZ2 TRP 31 15.017 -2.744 0.374 233 HZ3 TRP 31 HZ3 TRP 31 11.100 -2.471 -1.293 234 HH2 TRP 31 HH2 TRP 31 13.510 -2.731 -1.567 235 H LEU 32 H LEU 32 8.051 0.627 3.337 236 HA LEU 32 HA LEU 32 6.314 0.353 5.620 237 1HB LEU 32 2HB LEU 32 5.899 1.452 2.835 238 2HB LEU 32 1HB LEU 32 4.601 1.352 4.008 239 HG LEU 32 HG LEU 32 5.843 2.870 5.512 240 1HD1 LEU 32 1HD1 LEU 32 7.799 4.092 4.688 241 2HD1 LEU 32 2HD1 LEU 32 7.830 3.074 3.248 242 3HD1 LEU 32 3HD1 LEU 32 8.123 2.366 4.837 243 1HD2 LEU 32 1HD2 LEU 32 5.558 4.911 4.165 244 2HD2 LEU 32 2HD2 LEU 32 4.201 3.798 4.006 245 3HD2 LEU 32 3HD2 LEU 32 5.398 3.916 2.716 246 H GLN 33 H GLN 33 4.322 -0.767 5.629 247 HA GLN 33 HA GLN 33 4.188 -3.113 3.816 248 1HB GLN 33 2HB GLN 33 4.893 -3.793 6.041 249 2HB GLN 33 1HB GLN 33 3.574 -2.901 6.780 250 1HG GLN 33 2HG GLN 33 2.998 -5.199 6.838 251 2HG GLN 33 1HG GLN 33 1.979 -4.449 5.614 252 1HE2 GLN 33 1HE2 GLN 33 2.300 -4.996 3.448 253 2HE2 GLN 33 2HE2 GLN 33 3.278 -6.339 2.972 254 H ILE 34 H ILE 34 2.514 -2.735 2.457 255 HA ILE 34 HA ILE 34 0.102 -1.396 3.270 256 HB ILE 34 HB ILE 34 0.578 -3.101 0.810 257 1HG1 ILE 34 2HG1 ILE 34 0.755 -0.090 1.160 258 2HG1 ILE 34 1HG1 ILE 34 2.127 -1.172 0.944 259 1HG2 ILE 34 1HG2 ILE 34 -1.353 -1.845 -0.113 260 2HG2 ILE 34 2HG2 ILE 34 -1.594 -1.101 1.467 261 3HG2 ILE 34 3HG2 ILE 34 -1.788 -2.844 1.274 262 1HD1 ILE 34 1HD1 ILE 34 1.341 -1.748 -1.283 263 2HD1 ILE 34 2HD1 ILE 34 1.549 -0.004 -1.116 264 3HD1 ILE 34 3HD1 ILE 34 -0.066 -0.707 -1.065 265 HA PRO 35 HA PRO 35 -1.427 -5.283 5.040 266 1HB PRO 35 2HB PRO 35 -3.119 -4.243 6.804 267 2HB PRO 35 1HB PRO 35 -1.375 -4.004 6.997 268 1HG PRO 35 2HG PRO 35 -3.428 -2.120 5.874 269 2HG PRO 35 1HG PRO 35 -2.128 -1.785 7.030 270 1HD PRO 35 2HD PRO 35 -1.960 -1.304 4.313 271 2HD PRO 35 1HD PRO 35 -0.558 -1.546 5.374 272 H GLU 36 H GLU 36 -3.340 -6.520 4.915 273 HA GLU 36 HA GLU 36 -5.251 -5.808 2.897 274 1HB GLU 36 2HB GLU 36 -5.296 -8.087 4.898 275 2HB GLU 36 1HB GLU 36 -6.350 -7.934 3.497 276 1HG GLU 36 2HG GLU 36 -4.389 -8.070 2.019 277 2HG GLU 36 1HG GLU 36 -3.352 -8.268 3.432 278 H ASP 37 H ASP 37 -4.997 -5.350 6.287 279 HA ASP 37 HA ASP 37 -7.652 -5.025 7.091 280 1HB ASP 37 2HB ASP 37 -5.680 -5.016 8.600 281 2HB ASP 37 1HB ASP 37 -5.215 -3.445 7.964 282 H THR 38 H THR 38 -5.391 -2.515 5.936 283 HA THR 38 HA THR 38 -7.576 -0.615 5.554 284 HB THR 38 HB THR 38 -5.853 1.033 5.076 285 HG1 THR 38 HG1 THR 38 -3.661 0.410 4.958 286 1HG2 THR 38 1HG2 THR 38 -4.585 0.977 7.174 287 2HG2 THR 38 2HG2 THR 38 -5.020 -0.719 7.397 288 3HG2 THR 38 3HG2 THR 38 -6.270 0.525 7.446 289 H GLY 39 H GLY 39 -5.022 -2.141 3.584 290 1HA GLY 39 2HA GLY 39 -5.293 -2.799 1.307 291 2HA GLY 39 1HA GLY 39 -6.630 -1.669 1.159 292 H TRP 40 H TRP 40 -4.210 -0.136 2.817 293 HA TRP 40 HA TRP 40 -2.601 0.756 0.594 294 1HB TRP 40 2HB TRP 40 -3.357 3.192 0.930 295 2HB TRP 40 1HB TRP 40 -4.432 2.133 0.027 296 HD1 TRP 40 HD1 TRP 40 -6.850 1.862 0.910 297 HE1 TRP 40 HE1 TRP 40 -8.147 2.762 2.937 298 HE3 TRP 40 HE3 TRP 40 -2.957 3.868 3.556 299 HZ2 TRP 40 HZ2 TRP 40 -7.607 4.128 5.336 300 HZ3 TRP 40 HZ3 TRP 40 -3.440 4.957 5.711 301 HH2 TRP 40 HH2 TRP 40 -5.716 5.083 6.579 302 H VAL 41 H VAL 41 -1.112 2.621 1.291 303 HA VAL 41 HA VAL 41 -0.778 2.827 4.204 304 HB VAL 41 HB VAL 41 0.740 1.012 3.402 305 1HG1 VAL 41 1HG1 VAL 41 2.718 1.585 2.075 306 2HG1 VAL 41 2HG1 VAL 41 2.108 3.226 1.866 307 3HG1 VAL 41 3HG1 VAL 41 1.231 1.865 1.168 308 1HG2 VAL 41 1HG2 VAL 41 2.117 3.485 4.464 309 2HG2 VAL 41 2HG2 VAL 41 2.753 1.841 4.546 310 3HG2 VAL 41 3HG2 VAL 41 1.281 2.261 5.422 311 H GLU 42 H GLU 42 0.155 4.763 4.909 312 HA GLU 42 HA GLU 42 0.305 6.884 2.866 313 1HB GLU 42 2HB GLU 42 -0.118 7.092 5.860 314 2HB GLU 42 1HB GLU 42 -0.133 8.438 4.724 315 1HG GLU 42 2HG GLU 42 -2.132 7.642 3.688 316 2HG GLU 42 1HG GLU 42 -2.056 6.121 4.577 317 H CYS 43 H CYS 43 2.114 8.128 2.628 318 HA CYS 43 HA CYS 43 4.528 7.265 4.051 319 1HB CYS 43 2HB CYS 43 4.229 9.081 1.645 320 2HB CYS 43 1HB CYS 43 5.754 8.502 2.313 321 HG CYS 43 HG CYS 43 3.340 6.484 0.978 322 HA PRO 44 HA PRO 44 3.923 10.928 6.654 323 1HB PRO 44 2HB PRO 44 6.068 10.448 8.297 324 2HB PRO 44 1HB PRO 44 4.492 9.673 8.483 325 1HG PRO 44 2HG PRO 44 6.976 8.620 7.181 326 2HG PRO 44 1HG PRO 44 5.842 7.790 8.264 327 1HD PRO 44 2HD PRO 44 5.781 7.430 5.590 328 2HD PRO 44 1HD PRO 44 4.300 7.416 6.570 329 H TYR 45 H TYR 45 6.575 10.180 4.604 330 HA TYR 45 HA TYR 45 7.761 12.852 5.025 331 1HB TYR 45 2HB TYR 45 9.008 10.424 3.717 332 2HB TYR 45 1HB TYR 45 9.801 11.969 3.999 333 HD1 TYR 45 HD1 TYR 45 10.445 12.648 6.279 334 HD2 TYR 45 HD2 TYR 45 8.700 8.838 5.516 335 HE1 TYR 45 HE1 TYR 45 11.205 11.863 8.482 336 HE2 TYR 45 HE2 TYR 45 9.455 8.048 7.716 337 HH TYR 45 HH TYR 45 11.250 8.611 9.346 338 H CYS 46 H CYS 46 7.400 10.536 2.314 339 HA CYS 46 HA CYS 46 7.498 12.585 0.320 340 1HB CYS 46 2HB CYS 46 8.270 10.272 -0.086 341 2HB CYS 46 1HB CYS 46 6.612 9.699 0.056 342 HG CYS 46 HG CYS 46 8.165 11.159 -2.527 343 H ASP 47 H ASP 47 4.981 11.398 2.264 344 HA ASP 47 HA ASP 47 2.821 12.004 2.513 345 1HB ASP 47 2HB ASP 47 3.747 14.254 1.691 346 2HB ASP 47 1HB ASP 47 3.042 13.838 0.132 347 H CYS 48 H CYS 48 3.972 10.442 -0.187 348 HA CYS 48 HA CYS 48 1.665 10.106 -1.777 349 1HB CYS 48 2HB CYS 48 4.013 8.230 -1.398 350 2HB CYS 48 1HB CYS 48 2.817 8.111 -2.684 351 HG CYS 48 HG CYS 48 3.570 10.879 -3.474 352 H LYS 49 H LYS 49 0.132 8.474 -1.875 353 HA LYS 49 HA LYS 49 -0.117 6.741 0.507 354 1HB LYS 49 2HB LYS 49 -1.804 8.538 0.399 355 2HB LYS 49 1HB LYS 49 -2.309 7.975 -1.185 356 1HG LYS 49 2HG LYS 49 -3.236 5.978 -0.273 357 2HG LYS 49 1HG LYS 49 -2.490 6.278 1.301 358 1HD LYS 49 2HD LYS 49 -3.887 8.253 1.614 359 2HD LYS 49 1HD LYS 49 -4.593 8.036 0.012 360 1HE LYS 49 2HE LYS 49 -4.803 5.992 2.225 361 2HE LYS 49 1HE LYS 49 -6.006 7.250 1.942 362 1HZ LYS 49 1HZ LYS 49 -6.683 5.219 0.888 363 2HZ LYS 49 2HZ LYS 49 -5.226 5.110 0.038 364 3HZ LYS 49 3HZ LYS 49 -6.313 6.357 -0.307 365 H TYR 50 H TYR 50 0.502 4.718 -0.108 366 HA TYR 50 HA TYR 50 0.145 3.899 -2.893 367 1HB TYR 50 2HB TYR 50 1.615 2.579 -0.599 368 2HB TYR 50 1HB TYR 50 1.532 1.927 -2.228 369 HD1 TYR 50 HD2 TYR 50 2.780 2.976 -4.061 370 HD2 TYR 50 HD1 TYR 50 3.023 4.507 -0.094 371 HE1 TYR 50 HE2 TYR 50 4.782 4.262 -4.685 372 HE2 TYR 50 HE1 TYR 50 5.029 5.791 -0.711 373 HH TYR 50 HH TYR 50 6.008 6.278 -3.913 374 H VAL 51 H VAL 51 -1.717 2.949 -3.440 375 HA VAL 51 HA VAL 51 -3.136 1.252 -1.499 376 HB VAL 51 HB VAL 51 -3.988 2.254 -4.232 377 1HG1 VAL 51 1HG1 VAL 51 -4.979 0.061 -3.825 378 2HG1 VAL 51 2HG1 VAL 51 -6.206 1.323 -3.706 379 3HG1 VAL 51 3HG1 VAL 51 -5.547 0.592 -2.242 380 1HG2 VAL 51 1HG2 VAL 51 -5.585 3.622 -2.994 381 2HG2 VAL 51 2HG2 VAL 51 -3.936 3.973 -2.474 382 3HG2 VAL 51 3HG2 VAL 51 -4.982 2.972 -1.468 383 H LEU 52 H LEU 52 -3.324 -0.931 -1.678 384 HA LEU 52 HA LEU 52 -1.568 -2.349 -3.427 385 1HB LEU 52 2HB LEU 52 -2.143 -3.132 -1.154 386 2HB LEU 52 1HB LEU 52 -3.793 -3.410 -1.673 387 HG LEU 52 HG LEU 52 -2.985 -5.126 -3.270 388 1HD1 LEU 52 1HD1 LEU 52 -0.289 -4.656 -1.996 389 2HD1 LEU 52 2HD1 LEU 52 -0.736 -4.261 -3.656 390 3HD1 LEU 52 3HD1 LEU 52 -0.688 -5.944 -3.134 391 1HD2 LEU 52 1HD2 LEU 52 -2.112 -5.578 -0.414 392 2HD2 LEU 52 2HD2 LEU 52 -2.438 -6.834 -1.610 393 3HD2 LEU 52 3HD2 LEU 52 -3.744 -5.793 -1.048 394 H LYS 53 H LYS 53 -1.922 -2.886 -5.447 395 HA LYS 53 HA LYS 53 -4.334 -2.424 -6.833 396 1HB LYS 53 2HB LYS 53 -2.105 -2.288 -7.846 397 2HB LYS 53 1HB LYS 53 -1.888 -4.017 -7.623 398 1HG LYS 53 2HG LYS 53 -3.597 -4.503 -9.244 399 2HG LYS 53 1HG LYS 53 -4.022 -2.788 -9.370 400 1HD LYS 53 2HD LYS 53 -1.886 -2.257 -10.321 401 2HD LYS 53 1HD LYS 53 -1.277 -3.879 -9.997 402 1HE LYS 53 2HE LYS 53 -2.925 -4.780 -11.602 403 2HE LYS 53 1HE LYS 53 -3.438 -3.128 -11.963 404 1HZ LYS 53 1HZ LYS 53 -1.203 -2.634 -12.729 405 2HZ LYS 53 2HZ LYS 53 -1.830 -3.948 -13.583 406 3HZ LYS 53 3HZ LYS 53 -0.697 -4.206 -12.357 407 H GLY 54 H GLY 54 -6.123 -3.628 -6.857 408 1HA GLY 54 2HA GLY 54 -7.418 -5.567 -7.111 409 2HA GLY 54 1HA GLY 54 -5.992 -6.547 -6.814 410 H SER 55 H SER 55 -6.456 -4.031 -4.549 411 HA SER 55 HA SER 55 -7.153 -5.975 -2.479 412 1HB SER 55 2HB SER 55 -6.535 -4.282 -0.881 413 2HB SER 55 1HB SER 55 -5.311 -4.279 -2.152 414 HG SER 55 HG SER 55 -5.830 -2.293 -2.595 415 H LYS 56 H LYS 56 -8.561 -4.900 -0.632 416 HA LYS 56 HA LYS 56 -11.198 -4.535 -1.441 417 1HB LYS 56 2HB LYS 56 -11.551 -3.634 0.868 418 2HB LYS 56 1HB LYS 56 -10.679 -5.162 0.817 419 1HG LYS 56 2HG LYS 56 -8.551 -3.899 1.053 420 2HG LYS 56 1HG LYS 56 -9.491 -2.419 1.247 421 1HD LYS 56 2HD LYS 56 -9.711 -4.850 3.034 422 2HD LYS 56 1HD LYS 56 -8.742 -3.422 3.398 423 1HE LYS 56 2HE LYS 56 -10.765 -2.041 3.374 424 2HE LYS 56 1HE LYS 56 -11.736 -3.464 2.996 425 1HZ LYS 56 1HZ LYS 56 -11.154 -4.427 5.098 426 2HZ LYS 56 2HZ LYS 56 -11.764 -2.873 5.362 427 3HZ LYS 56 3HZ LYS 56 -10.101 -3.147 5.454 428 H ALA 57 H ALA 57 -8.654 -2.128 -0.951 429 HA ALA 57 HA ALA 57 -10.437 0.134 -1.110 430 1HB ALA 57 1HB ALA 57 -8.410 0.208 0.255 431 2HB ALA 57 2HB ALA 57 -8.407 1.480 -0.967 432 3HB ALA 57 3HB ALA 57 -7.421 0.035 -1.194 433 H ASP 58 H ASP 58 -8.385 -1.620 -3.348 434 HA ASP 58 HA ASP 58 -8.613 0.361 -5.442 435 1HB ASP 58 2HB ASP 58 -6.583 -0.930 -5.343 436 2HB ASP 58 1HB ASP 58 -7.481 -2.443 -5.398 437 H ALA 59 H ALA 59 -10.044 -2.797 -4.735 438 HA ALA 59 HA ALA 59 -11.544 -2.876 -7.193 439 1HB ALA 59 1HB ALA 59 -12.503 -4.942 -6.300 440 2HB ALA 59 2HB ALA 59 -11.743 -4.623 -4.741 441 3HB ALA 59 3HB ALA 59 -10.744 -4.937 -6.160 442 H LEU 60 H LEU 60 -12.560 -2.745 -3.757 443 HA LEU 60 HA LEU 60 -14.446 -2.014 -2.730 444 1HB LEU 60 2HB LEU 60 -14.634 -0.199 -5.144 445 2HB LEU 60 1HB LEU 60 -15.608 -0.034 -3.695 446 HG LEU 60 HG LEU 60 -12.592 0.219 -3.782 447 1HD1 LEU 60 1HD1 LEU 60 -12.958 2.610 -3.464 448 2HD1 LEU 60 2HD1 LEU 60 -14.704 2.368 -3.560 449 3HD1 LEU 60 3HD1 LEU 60 -13.690 2.057 -4.971 450 1HD2 LEU 60 1HD2 LEU 60 -13.414 -0.576 -1.625 451 2HD2 LEU 60 2HD2 LEU 60 -14.564 0.760 -1.557 452 3HD2 LEU 60 3HD2 LEU 60 -12.831 1.085 -1.499 453 H GLU 61 H GLU 61 -15.820 -3.701 -2.654 454 HA GLU 61 HA GLU 61 -17.668 -4.951 -3.018 455 1HB GLU 61 2HB GLU 61 -18.310 -2.869 -5.116 456 2HB GLU 61 1HB GLU 61 -19.407 -4.152 -4.630 457 1HG GLU 61 2HG GLU 61 -18.362 -1.933 -2.875 458 2HG GLU 61 1HG GLU 61 -19.990 -2.070 -3.540 459 H HIS 62 H HIS 62 -18.668 -6.492 -4.489 460 HA HIS 62 HA HIS 62 -17.266 -7.046 -6.992 461 1HB HIS 62 2HB HIS 62 -16.889 -9.449 -6.270 462 2HB HIS 62 1HB HIS 62 -15.857 -8.254 -5.489 463 HD1 HIS 62 HD1 HIS 62 -18.811 -10.503 -4.764 464 HD2 HIS 62 HD2 HIS 62 -16.110 -8.072 -2.743 465 HE1 HIS 62 HE1 HIS 62 -19.165 -10.980 -2.326 466 HE2 HIS 62 HE2 HIS 62 -17.647 -9.378 -1.131 467 H HIS 63 H HIS 63 -18.717 -7.639 -8.494 468 HA HIS 63 HA HIS 63 -21.276 -8.829 -7.604 469 1HB HIS 63 2HB HIS 63 -20.907 -6.762 -9.790 470 2HB HIS 63 1HB HIS 63 -22.434 -7.502 -9.317 471 HD1 HIS 63 HD1 HIS 63 -20.267 -4.673 -8.620 472 HD2 HIS 63 HD2 HIS 63 -23.259 -6.739 -6.613 473 HE1 HIS 63 HE1 HIS 63 -20.983 -3.166 -6.746 474 HE2 HIS 63 HE2 HIS 63 -22.927 -4.351 -5.683 475 H HIS 64 H HIS 64 -21.868 -10.643 -8.618 476 HA HIS 64 HA HIS 64 -21.640 -10.964 -11.430 477 1HB HIS 64 2HB HIS 64 -20.277 -12.998 -11.525 478 2HB HIS 64 1HB HIS 64 -19.346 -11.638 -10.912 479 HD1 HIS 64 HD1 HIS 64 -20.873 -14.900 -9.810 480 HD2 HIS 64 HD2 HIS 64 -18.326 -11.955 -8.360 481 HE1 HIS 64 HE1 HIS 64 -19.836 -15.865 -7.739 482 HE2 HIS 64 HE2 HIS 64 -18.174 -14.136 -6.981 483 H HIS 65 H HIS 65 -23.326 -12.122 -12.120 484 HA HIS 65 HA HIS 65 -25.170 -13.175 -10.177 485 1HB HIS 65 2HB HIS 65 -25.311 -13.176 -13.205 486 2HB HIS 65 1HB HIS 65 -26.639 -13.576 -12.118 487 HD1 HIS 65 HD1 HIS 65 -25.468 -10.870 -14.063 488 HD2 HIS 65 HD2 HIS 65 -27.090 -11.191 -10.256 489 HE1 HIS 65 HE1 HIS 65 -26.318 -8.578 -13.505 490 HE2 HIS 65 HE2 HIS 65 -27.122 -8.758 -11.130 491 H HIS 66 H HIS 66 -25.169 -15.174 -9.397 492 HA HIS 66 HA HIS 66 -24.835 -17.407 -9.126 493 1HB HIS 66 2HB HIS 66 -24.577 -17.430 -12.141 494 2HB HIS 66 1HB HIS 66 -24.658 -18.872 -11.140 495 HD1 HIS 66 HD1 HIS 66 -26.742 -16.510 -12.944 496 HD2 HIS 66 HD2 HIS 66 -27.227 -19.136 -9.762 497 HE1 HIS 66 HE1 HIS 66 -29.216 -16.813 -12.692 498 HE2 HIS 66 HE2 HIS 66 -29.460 -18.601 -10.945 499 H HIS 67 H HIS 67 -23.063 -19.200 -10.417 500 HA HIS 67 HA HIS 67 -20.431 -17.955 -10.405 501 1HB HIS 67 2HB HIS 67 -19.643 -19.696 -8.675 502 2HB HIS 67 1HB HIS 67 -20.537 -18.300 -8.088 503 HD1 HIS 67 HD1 HIS 67 -21.114 -21.959 -8.910 504 HD2 HIS 67 HD2 HIS 67 -22.753 -18.922 -6.598 505 HE1 HIS 67 HE1 HIS 67 -22.893 -23.057 -7.521 506 HE2 HIS 67 HE2 HIS 67 -23.775 -21.234 -6.039 Start of MODEL 14 1 1H MET 1 1H MET 1 -3.785 24.729 4.610 2 2H MET 1 2H MET 1 -4.818 23.391 4.689 3 3H MET 1 3H MET 1 -5.019 24.680 5.762 4 HA MET 1 HA MET 1 -6.699 24.778 4.061 5 1HB MET 1 2HB MET 1 -4.637 26.941 3.568 6 2HB MET 1 1HB MET 1 -6.377 27.071 3.361 7 1HG MET 1 2HG MET 1 -4.914 26.726 5.968 8 2HG MET 1 1HG MET 1 -5.649 28.211 5.363 9 1HE MET 1 1HE MET 1 -6.970 28.551 7.579 10 2HE MET 1 2HE MET 1 -6.277 27.083 8.269 11 3HE MET 1 3HE MET 1 -8.020 27.340 8.314 12 H THR 2 H THR 2 -3.774 23.630 2.917 13 HA THR 2 HA THR 2 -4.063 24.448 0.147 14 HB THR 2 HB THR 2 -2.076 22.426 1.215 15 HG1 THR 2 HG1 THR 2 -0.672 24.215 1.532 16 1HG2 THR 2 1HG2 THR 2 -1.935 24.334 -1.133 17 2HG2 THR 2 2HG2 THR 2 -2.239 22.601 -1.237 18 3HG2 THR 2 3HG2 THR 2 -0.685 23.188 -0.649 19 H ILE 3 H ILE 3 -5.564 22.105 1.909 20 HA ILE 3 HA ILE 3 -6.892 20.358 1.355 21 HB ILE 3 HB ILE 3 -6.139 21.155 -1.451 22 1HG1 ILE 3 2HG1 ILE 3 -8.623 21.531 -1.607 23 2HG1 ILE 3 1HG1 ILE 3 -8.739 21.137 0.104 24 1HG2 ILE 3 1HG2 ILE 3 -7.683 19.470 -2.347 25 2HG2 ILE 3 2HG2 ILE 3 -7.852 18.778 -0.732 26 3HG2 ILE 3 3HG2 ILE 3 -6.290 18.740 -1.550 27 1HD1 ILE 3 1HD1 ILE 3 -7.210 23.438 -1.088 28 2HD1 ILE 3 2HD1 ILE 3 -7.314 23.053 0.630 29 3HD1 ILE 3 3HD1 ILE 3 -8.762 23.528 -0.257 30 H GLN 4 H GLN 4 -3.580 20.422 0.478 31 HA GLN 4 HA GLN 4 -1.909 18.932 0.768 32 1HB GLN 4 2HB GLN 4 -4.081 17.062 1.727 33 2HB GLN 4 1HB GLN 4 -2.359 16.717 1.812 34 1HG GLN 4 2HG GLN 4 -2.027 18.594 3.317 35 2HG GLN 4 1HG GLN 4 -3.728 19.036 3.172 36 1HE2 GLN 4 1HE2 GLN 4 -5.283 17.768 4.214 37 2HE2 GLN 4 2HE2 GLN 4 -4.871 16.633 5.447 38 H ALA 5 H ALA 5 -4.728 17.281 -0.655 39 HA ALA 5 HA ALA 5 -4.997 15.998 -2.513 40 1HB ALA 5 1HB ALA 5 -4.199 18.006 -3.655 41 2HB ALA 5 2HB ALA 5 -3.675 16.544 -4.490 42 3HB ALA 5 3HB ALA 5 -2.535 17.444 -3.490 43 HA PRO 6 HA PRO 6 -1.747 12.994 -1.019 44 1HB PRO 6 2HB PRO 6 -4.027 11.296 -0.295 45 2HB PRO 6 1HB PRO 6 -2.706 11.882 0.719 46 1HG PRO 6 2HG PRO 6 -5.244 12.777 0.986 47 2HG PRO 6 1HG PRO 6 -3.835 13.801 1.312 48 1HD PRO 6 2HD PRO 6 -5.589 13.712 -1.126 49 2HD PRO 6 1HD PRO 6 -4.934 15.122 -0.260 50 H GLU 7 H GLU 7 -1.272 12.711 -3.264 51 HA GLU 7 HA GLU 7 -2.851 11.215 -5.050 52 1HB GLU 7 2HB GLU 7 0.139 11.677 -5.019 53 2HB GLU 7 1HB GLU 7 -0.742 10.962 -6.364 54 1HG GLU 7 2HG GLU 7 -2.052 13.035 -6.588 55 2HG GLU 7 1HG GLU 7 -1.117 13.749 -5.275 56 H THR 8 H THR 8 -2.816 9.086 -5.696 57 HA THR 8 HA THR 8 -1.948 7.172 -3.685 58 HB THR 8 HB THR 8 -3.273 5.551 -5.026 59 HG1 THR 8 HG1 THR 8 -4.554 6.412 -6.753 60 1HG2 THR 8 1HG2 THR 8 -4.729 8.106 -4.330 61 2HG2 THR 8 2HG2 THR 8 -4.369 6.781 -3.221 62 3HG2 THR 8 3HG2 THR 8 -5.484 6.529 -4.562 63 H LYS 9 H LYS 9 -0.503 5.525 -4.006 64 HA LYS 9 HA LYS 9 0.958 5.455 -6.575 65 1HB LYS 9 2HB LYS 9 2.282 6.249 -4.593 66 2HB LYS 9 1HB LYS 9 2.009 4.687 -3.835 67 1HG LYS 9 2HG LYS 9 3.209 3.593 -5.694 68 2HG LYS 9 1HG LYS 9 3.517 5.180 -6.406 69 1HD LYS 9 2HD LYS 9 4.745 5.830 -4.356 70 2HD LYS 9 1HD LYS 9 4.478 4.213 -3.702 71 1HE LYS 9 2HE LYS 9 6.688 4.294 -4.611 72 2HE LYS 9 1HE LYS 9 5.702 3.289 -5.672 73 1HZ LYS 9 1HZ LYS 9 7.087 4.779 -6.949 74 2HZ LYS 9 2HZ LYS 9 6.457 6.123 -6.145 75 3HZ LYS 9 3HZ LYS 9 5.464 5.204 -7.157 76 H ILE 10 H ILE 10 -0.047 3.816 -7.644 77 HA ILE 10 HA ILE 10 -1.196 1.577 -6.251 78 HB ILE 10 HB ILE 10 -1.040 2.291 -9.180 79 1HG1 ILE 10 2HG1 ILE 10 -3.545 2.403 -8.909 80 2HG1 ILE 10 1HG1 ILE 10 -3.322 2.141 -7.184 81 1HG2 ILE 10 1HG2 ILE 10 -2.538 0.362 -9.620 82 2HG2 ILE 10 2HG2 ILE 10 -2.258 -0.191 -7.970 83 3HG2 ILE 10 3HG2 ILE 10 -0.917 -0.115 -9.113 84 1HD1 ILE 10 1HD1 ILE 10 -2.260 4.477 -8.754 85 2HD1 ILE 10 2HD1 ILE 10 -2.094 4.229 -7.015 86 3HD1 ILE 10 3HD1 ILE 10 -3.690 4.485 -7.722 87 H VAL 11 H VAL 11 -0.251 -0.269 -5.755 88 HA VAL 11 HA VAL 11 1.863 -1.376 -7.483 89 HB VAL 11 HB VAL 11 3.090 -2.177 -5.470 90 1HG1 VAL 11 1HG1 VAL 11 3.866 -0.174 -6.618 91 2HG1 VAL 11 2HG1 VAL 11 4.126 -0.025 -4.879 92 3HG1 VAL 11 3HG1 VAL 11 2.784 0.825 -5.646 93 1HG2 VAL 11 1HG2 VAL 11 1.251 -2.123 -3.859 94 2HG2 VAL 11 2HG2 VAL 11 1.203 -0.361 -3.954 95 3HG2 VAL 11 3HG2 VAL 11 2.618 -1.171 -3.275 96 H ASP 12 H ASP 12 2.169 -3.731 -7.173 97 HA ASP 12 HA ASP 12 -0.334 -5.058 -6.388 98 1HB ASP 12 2HB ASP 12 1.947 -5.945 -8.161 99 2HB ASP 12 1HB ASP 12 0.646 -7.022 -7.657 100 H LYS 13 H LYS 13 2.901 -4.647 -5.352 101 HA LYS 13 HA LYS 13 2.676 -6.932 -3.506 102 1HB LYS 13 2HB LYS 13 5.103 -6.683 -3.143 103 2HB LYS 13 1HB LYS 13 4.705 -6.979 -4.829 104 1HG LYS 13 2HG LYS 13 4.957 -4.551 -5.274 105 2HG LYS 13 1HG LYS 13 5.461 -4.330 -3.596 106 1HD LYS 13 2HD LYS 13 7.357 -5.839 -3.962 107 2HD LYS 13 1HD LYS 13 6.851 -6.083 -5.637 108 1HE LYS 13 2HE LYS 13 8.659 -4.473 -5.550 109 2HE LYS 13 1HE LYS 13 7.173 -3.669 -6.055 110 1HZ LYS 13 1HZ LYS 13 8.269 -3.639 -3.292 111 2HZ LYS 13 2HZ LYS 13 6.904 -2.805 -3.831 112 3HZ LYS 13 3HZ LYS 13 8.435 -2.384 -4.416 113 H SER 14 H SER 14 2.898 -6.668 -1.290 114 HA SER 14 HA SER 14 1.791 -4.193 -0.340 115 1HB SER 14 2HB SER 14 2.564 -6.725 1.110 116 2HB SER 14 1HB SER 14 1.770 -5.352 1.877 117 HG SER 14 HG SER 14 0.764 -7.081 -0.132 118 H ARG 15 H ARG 15 5.030 -5.089 -0.742 119 HA ARG 15 HA ARG 15 5.835 -3.191 1.369 120 1HB ARG 15 2HB ARG 15 7.431 -5.371 0.016 121 2HB ARG 15 1HB ARG 15 8.093 -4.221 1.176 122 1HG ARG 15 2HG ARG 15 6.614 -5.052 2.905 123 2HG ARG 15 1HG ARG 15 5.840 -6.143 1.754 124 1HD ARG 15 2HD ARG 15 7.965 -7.322 1.452 125 2HD ARG 15 1HD ARG 15 8.733 -6.221 2.590 126 HE ARG 15 HE ARG 15 6.808 -7.197 4.117 127 1HH1 ARG 15 1HH1 ARG 15 9.002 -8.813 2.003 128 2HH1 ARG 15 2HH1 ARG 15 8.870 -10.317 2.842 129 1HH2 ARG 15 1HH2 ARG 15 6.682 -9.125 5.201 130 2HH2 ARG 15 2HH2 ARG 15 7.565 -10.496 4.625 131 H VAL 16 H VAL 16 6.397 -1.243 0.757 132 HA VAL 16 HA VAL 16 7.765 -0.843 -1.830 133 HB VAL 16 HB VAL 16 5.597 0.994 -0.777 134 1HG1 VAL 16 1HG1 VAL 16 5.757 2.065 -2.982 135 2HG1 VAL 16 2HG1 VAL 16 7.077 0.977 -3.410 136 3HG1 VAL 16 3HG1 VAL 16 7.286 2.146 -2.106 137 1HG2 VAL 16 1HG2 VAL 16 4.215 0.191 -2.652 138 2HG2 VAL 16 2HG2 VAL 16 4.580 -1.092 -1.500 139 3HG2 VAL 16 3HG2 VAL 16 5.448 -1.013 -3.033 140 H ALA 17 H ALA 17 9.379 0.693 -1.813 141 HA ALA 17 HA ALA 17 10.148 1.754 0.807 142 1HB ALA 17 1HB ALA 17 11.840 0.534 -0.496 143 2HB ALA 17 2HB ALA 17 12.317 2.207 -0.207 144 3HB ALA 17 3HB ALA 17 11.697 1.727 -1.788 145 H CYS 18 H CYS 18 9.856 3.842 1.348 146 HA CYS 18 HA CYS 18 8.598 5.725 -0.347 147 1HB CYS 18 2HB CYS 18 8.406 5.926 2.058 148 2HB CYS 18 1HB CYS 18 10.145 6.130 2.223 149 HG CYS 18 HG CYS 18 8.826 8.434 0.227 150 H ASP 19 H ASP 19 9.613 6.231 -2.221 151 HA ASP 19 HA ASP 19 12.430 6.406 -2.491 152 1HB ASP 19 2HB ASP 19 10.194 7.231 -4.345 153 2HB ASP 19 1HB ASP 19 11.899 7.273 -4.788 154 H GLY 20 H GLY 20 9.912 8.990 -2.510 155 1HA GLY 20 2HA GLY 20 11.913 10.931 -1.707 156 2HA GLY 20 1HA GLY 20 11.405 11.092 -3.371 157 H GLY 21 H GLY 21 10.443 13.048 -3.230 158 1HA GLY 21 2HA GLY 21 8.524 14.370 -2.969 159 2HA GLY 21 1HA GLY 21 7.899 13.209 -1.814 160 H GLU 22 H GLU 22 10.938 13.700 -0.771 161 HA GLU 22 HA GLU 22 10.088 15.664 1.228 162 1HB GLU 22 2HB GLU 22 11.163 13.418 1.806 163 2HB GLU 22 1HB GLU 22 12.663 14.085 1.184 164 1HG GLU 22 2HG GLU 22 12.664 14.304 3.557 165 2HG GLU 22 1HG GLU 22 12.486 15.911 2.852 166 H GLY 23 H GLY 23 10.709 17.747 1.091 167 1HA GLY 23 2HA GLY 23 11.651 19.654 0.163 168 2HA GLY 23 1HA GLY 23 13.128 18.893 0.725 169 H ALA 24 H ALA 24 14.505 17.898 -0.775 170 HA ALA 24 HA ALA 24 14.230 18.689 -3.545 171 1HB ALA 24 1HB ALA 24 16.410 18.733 -2.433 172 2HB ALA 24 2HB ALA 24 16.429 17.647 -3.823 173 3HB ALA 24 3HB ALA 24 16.330 16.989 -2.189 174 H LEU 25 H LEU 25 12.240 16.844 -2.488 175 HA LEU 25 HA LEU 25 11.139 14.936 -2.841 176 1HB LEU 25 2HB LEU 25 10.885 14.248 -5.218 177 2HB LEU 25 1HB LEU 25 10.573 15.935 -4.889 178 HG LEU 25 HG LEU 25 12.943 16.376 -5.782 179 1HD1 LEU 25 1HD1 LEU 25 13.805 14.738 -7.376 180 2HD1 LEU 25 2HD1 LEU 25 12.539 13.603 -6.902 181 3HD1 LEU 25 3HD1 LEU 25 13.774 14.086 -5.738 182 1HD2 LEU 25 1HD2 LEU 25 12.142 16.387 -8.098 183 2HD2 LEU 25 2HD2 LEU 25 10.922 16.992 -6.978 184 3HD2 LEU 25 3HD2 LEU 25 10.786 15.360 -7.632 185 H GLY 26 H GLY 26 13.582 14.368 -1.652 186 1HA GLY 26 2HA GLY 26 14.050 11.644 -2.738 187 2HA GLY 26 1HA GLY 26 15.385 12.651 -2.223 188 H HIS 27 H HIS 27 14.552 9.993 -1.282 189 HA HIS 27 HA HIS 27 14.667 10.622 1.589 190 1HB HIS 27 2HB HIS 27 12.747 8.693 0.281 191 2HB HIS 27 1HB HIS 27 13.256 8.470 1.950 192 HD1 HIS 27 HD1 HIS 27 10.633 9.942 0.064 193 HD2 HIS 27 HD2 HIS 27 12.688 10.997 3.517 194 HE1 HIS 27 HE1 HIS 27 9.172 11.603 1.228 195 HE2 HIS 27 HE2 HIS 27 10.498 12.352 3.237 196 HA PRO 28 HA PRO 28 18.022 7.746 1.651 197 1HB PRO 28 2HB PRO 28 17.852 6.689 4.159 198 2HB PRO 28 1HB PRO 28 18.420 8.328 3.824 199 1HG PRO 28 2HG PRO 28 15.717 7.408 4.736 200 2HG PRO 28 1HG PRO 28 16.668 8.807 5.273 201 1HD PRO 28 2HD PRO 28 14.608 9.027 3.521 202 2HD PRO 28 1HD PRO 28 16.022 10.099 3.473 203 H ARG 29 H ARG 29 15.597 5.936 3.581 204 HA ARG 29 HA ARG 29 15.098 3.885 1.802 205 1HB ARG 29 2HB ARG 29 17.544 3.488 1.945 206 2HB ARG 29 1HB ARG 29 17.382 3.217 3.671 207 1HG ARG 29 2HG ARG 29 15.767 1.551 1.796 208 2HG ARG 29 1HG ARG 29 17.475 1.214 1.996 209 1HD ARG 29 2HD ARG 29 16.980 1.202 4.521 210 2HD ARG 29 1HD ARG 29 15.289 1.093 4.048 211 HE ARG 29 HE ARG 29 16.523 -0.905 2.654 212 1HH1 ARG 29 1HH1 ARG 29 16.280 -0.087 5.996 213 2HH1 ARG 29 2HH1 ARG 29 16.402 -1.733 6.509 214 1HH2 ARG 29 1HH2 ARG 29 16.680 -3.000 3.333 215 2HH2 ARG 29 2HH2 ARG 29 16.609 -3.364 5.022 216 H VAL 30 H VAL 30 13.168 4.036 2.744 217 HA VAL 30 HA VAL 30 12.863 2.474 5.214 218 HB VAL 30 HB VAL 30 10.850 3.871 5.828 219 1HG1 VAL 30 1HG1 VAL 30 12.966 4.092 7.025 220 2HG1 VAL 30 2HG1 VAL 30 12.153 5.651 6.897 221 3HG1 VAL 30 3HG1 VAL 30 13.522 5.281 5.849 222 1HG2 VAL 30 1HG2 VAL 30 10.707 6.152 4.939 223 2HG2 VAL 30 2HG2 VAL 30 10.491 4.955 3.663 224 3HG2 VAL 30 3HG2 VAL 30 12.029 5.805 3.823 225 H TRP 31 H TRP 31 11.707 0.714 4.834 226 HA TRP 31 HA TRP 31 9.976 0.615 2.457 227 1HB TRP 31 2HB TRP 31 11.197 -1.585 4.148 228 2HB TRP 31 1HB TRP 31 10.088 -1.873 2.808 229 HD1 TRP 31 HD1 TRP 31 13.538 -0.144 3.360 230 HE1 TRP 31 HE1 TRP 31 14.946 -0.511 1.236 231 HE3 TRP 31 HE3 TRP 31 10.081 -2.622 0.517 232 HZ2 TRP 31 HZ2 TRP 31 14.634 -1.710 -1.302 233 HZ3 TRP 31 HZ3 TRP 31 10.715 -3.346 -1.748 234 HH2 TRP 31 HH2 TRP 31 12.947 -2.897 -2.637 235 H LEU 32 H LEU 32 7.894 1.009 2.800 236 HA LEU 32 HA LEU 32 6.692 0.518 5.407 237 1HB LEU 32 2HB LEU 32 5.606 1.864 2.928 238 2HB LEU 32 1HB LEU 32 4.684 1.641 4.403 239 HG LEU 32 HG LEU 32 6.482 3.003 5.586 240 1HD1 LEU 32 1HD1 LEU 32 7.270 3.668 2.751 241 2HD1 LEU 32 2HD1 LEU 32 8.255 2.817 3.941 242 3HD1 LEU 32 3HD1 LEU 32 7.830 4.507 4.199 243 1HD2 LEU 32 1HD2 LEU 32 5.541 5.137 4.873 244 2HD2 LEU 32 2HD2 LEU 32 4.283 3.911 5.026 245 3HD2 LEU 32 3HD2 LEU 32 4.872 4.373 3.430 246 H GLN 33 H GLN 33 5.353 -1.100 5.882 247 HA GLN 33 HA GLN 33 4.612 -3.049 3.813 248 1HB GLN 33 2HB GLN 33 5.637 -3.868 5.897 249 2HB GLN 33 1HB GLN 33 4.359 -3.119 6.841 250 1HG GLN 33 2HG GLN 33 3.912 -5.449 6.719 251 2HG GLN 33 1HG GLN 33 2.726 -4.625 5.714 252 1HE2 GLN 33 1HE2 GLN 33 2.790 -4.920 3.503 253 2HE2 GLN 33 2HE2 GLN 33 3.729 -6.162 2.756 254 H ILE 34 H ILE 34 2.838 -2.475 2.743 255 HA ILE 34 HA ILE 34 0.653 -0.981 3.663 256 HB ILE 34 HB ILE 34 0.775 -3.035 1.441 257 1HG1 ILE 34 2HG1 ILE 34 0.868 -0.011 1.307 258 2HG1 ILE 34 1HG1 ILE 34 2.284 -1.048 1.225 259 1HG2 ILE 34 1HG2 ILE 34 -1.267 -1.987 0.558 260 2HG2 ILE 34 2HG2 ILE 34 -1.363 -0.969 1.994 261 3HG2 ILE 34 3HG2 ILE 34 -1.539 -2.717 2.139 262 1HD1 ILE 34 1HD1 ILE 34 0.002 -1.019 -0.736 263 2HD1 ILE 34 2HD1 ILE 34 1.431 -2.050 -0.829 264 3HD1 ILE 34 3HD1 ILE 34 1.591 -0.299 -0.977 265 HA PRO 35 HA PRO 35 -1.319 -4.190 6.136 266 1HB PRO 35 2HB PRO 35 -3.364 -2.725 7.082 267 2HB PRO 35 1HB PRO 35 -1.708 -2.453 7.640 268 1HG PRO 35 2HG PRO 35 -3.271 -0.949 5.562 269 2HG PRO 35 1HG PRO 35 -2.293 -0.304 6.889 270 1HD PRO 35 2HD PRO 35 -1.377 -0.511 4.329 271 2HD PRO 35 1HD PRO 35 -0.310 -0.631 5.739 272 H GLU 36 H GLU 36 -2.136 -5.696 4.683 273 HA GLU 36 HA GLU 36 -4.036 -5.212 2.680 274 1HB GLU 36 2HB GLU 36 -2.635 -7.282 2.902 275 2HB GLU 36 1HB GLU 36 -3.690 -7.806 4.209 276 1HG GLU 36 2HG GLU 36 -5.594 -7.815 2.658 277 2HG GLU 36 1HG GLU 36 -4.523 -7.310 1.353 278 H ASP 37 H ASP 37 -4.387 -5.469 6.076 279 HA ASP 37 HA ASP 37 -7.069 -6.038 6.469 280 1HB ASP 37 2HB ASP 37 -5.547 -3.865 7.932 281 2HB ASP 37 1HB ASP 37 -6.856 -4.867 8.555 282 H THR 38 H THR 38 -5.536 -2.950 5.611 283 HA THR 38 HA THR 38 -8.152 -1.691 5.167 284 HB THR 38 HB THR 38 -6.960 0.416 4.955 285 HG1 THR 38 HG1 THR 38 -4.706 0.511 4.995 286 1HG2 THR 38 1HG2 THR 38 -7.428 -0.301 7.235 287 2HG2 THR 38 2HG2 THR 38 -5.896 0.569 7.175 288 3HG2 THR 38 3HG2 THR 38 -5.905 -1.192 7.288 289 H GLY 39 H GLY 39 -5.031 -2.002 3.469 290 1HA GLY 39 2HA GLY 39 -5.089 -2.914 1.154 291 2HA GLY 39 1HA GLY 39 -6.484 -1.879 0.884 292 H TRP 40 H TRP 40 -4.383 -0.199 2.826 293 HA TRP 40 HA TRP 40 -2.611 0.873 0.831 294 1HB TRP 40 2HB TRP 40 -3.632 3.184 0.883 295 2HB TRP 40 1HB TRP 40 -4.604 1.982 0.038 296 HD1 TRP 40 HD1 TRP 40 -6.980 1.407 1.027 297 HE1 TRP 40 HE1 TRP 40 -8.420 2.442 2.887 298 HE3 TRP 40 HE3 TRP 40 -3.443 4.371 3.239 299 HZ2 TRP 40 HZ2 TRP 40 -8.105 4.268 5.008 300 HZ3 TRP 40 HZ3 TRP 40 -4.096 5.727 5.184 301 HH2 TRP 40 HH2 TRP 40 -6.382 5.675 6.048 302 H VAL 41 H VAL 41 -1.206 2.590 1.696 303 HA VAL 41 HA VAL 41 -1.553 3.295 4.512 304 HB VAL 41 HB VAL 41 -0.150 1.267 4.599 305 1HG1 VAL 41 1HG1 VAL 41 2.104 1.232 3.668 306 2HG1 VAL 41 2HG1 VAL 41 1.844 2.822 2.947 307 3HG1 VAL 41 3HG1 VAL 41 0.903 1.436 2.394 308 1HG2 VAL 41 1HG2 VAL 41 1.364 3.795 5.285 309 2HG2 VAL 41 2HG2 VAL 41 1.695 2.188 5.935 310 3HG2 VAL 41 3HG2 VAL 41 0.166 2.989 6.299 311 H GLU 42 H GLU 42 -1.062 5.407 4.835 312 HA GLU 42 HA GLU 42 0.216 6.882 2.660 313 1HB GLU 42 2HB GLU 42 -0.459 8.909 3.997 314 2HB GLU 42 1HB GLU 42 -1.786 7.901 3.440 315 1HG GLU 42 2HG GLU 42 -1.969 6.909 5.670 316 2HG GLU 42 1HG GLU 42 -0.631 7.916 6.226 317 H CYS 43 H CYS 43 2.125 8.007 2.816 318 HA CYS 43 HA CYS 43 4.064 6.940 4.611 319 1HB CYS 43 2HB CYS 43 4.679 7.585 2.343 320 2HB CYS 43 1HB CYS 43 4.257 9.259 2.679 321 HG CYS 43 HG CYS 43 7.165 7.989 2.841 322 HA PRO 44 HA PRO 44 3.418 9.836 7.973 323 1HB PRO 44 2HB PRO 44 5.552 9.085 9.495 324 2HB PRO 44 1HB PRO 44 4.064 8.135 9.386 325 1HG PRO 44 2HG PRO 44 6.665 7.750 7.940 326 2HG PRO 44 1HG PRO 44 5.622 6.539 8.711 327 1HD PRO 44 2HD PRO 44 5.622 6.960 6.037 328 2HD PRO 44 1HD PRO 44 4.160 6.472 6.922 329 H TYR 45 H TYR 45 6.441 9.577 6.182 330 HA TYR 45 HA TYR 45 7.538 12.040 7.210 331 1HB TYR 45 2HB TYR 45 8.357 10.359 4.825 332 2HB TYR 45 1HB TYR 45 9.239 11.766 5.403 333 HD1 TYR 45 HD2 TYR 45 10.392 11.686 7.607 334 HD2 TYR 45 HD1 TYR 45 8.595 8.223 5.896 335 HE1 TYR 45 HE2 TYR 45 11.714 10.261 9.110 336 HE2 TYR 45 HE1 TYR 45 9.919 6.791 7.396 337 HH TYR 45 HH TYR 45 11.661 8.021 10.068 338 H CYS 46 H CYS 46 7.427 11.525 3.754 339 HA CYS 46 HA CYS 46 5.316 13.288 3.110 340 1HB CYS 46 2HB CYS 46 6.798 15.021 4.013 341 2HB CYS 46 1HB CYS 46 8.100 14.487 2.957 342 HG CYS 46 HG CYS 46 6.954 15.341 0.613 343 H ASP 47 H ASP 47 5.018 11.436 1.762 344 HA ASP 47 HA ASP 47 6.577 11.535 -0.729 345 1HB ASP 47 2HB ASP 47 7.463 9.695 0.683 346 2HB ASP 47 1HB ASP 47 5.859 8.982 0.749 347 H CYS 48 H CYS 48 4.274 8.998 -0.119 348 HA CYS 48 HA CYS 48 2.005 10.453 -1.202 349 1HB CYS 48 2HB CYS 48 3.292 8.149 -2.690 350 2HB CYS 48 1HB CYS 48 1.657 8.709 -3.003 351 HG CYS 48 HG CYS 48 3.534 11.344 -3.193 352 H LYS 49 H LYS 49 0.266 8.447 -1.734 353 HA LYS 49 HA LYS 49 0.215 6.826 0.738 354 1HB LYS 49 2HB LYS 49 -1.617 8.432 0.585 355 2HB LYS 49 1HB LYS 49 -2.069 7.805 -0.992 356 1HG LYS 49 2HG LYS 49 -2.867 5.780 -0.075 357 2HG LYS 49 1HG LYS 49 -2.098 6.098 1.482 358 1HD LYS 49 2HD LYS 49 -4.556 6.482 1.512 359 2HD LYS 49 1HD LYS 49 -3.622 7.916 1.932 360 1HE LYS 49 2HE LYS 49 -3.881 8.710 -0.411 361 2HE LYS 49 1HE LYS 49 -4.915 7.319 -0.731 362 1HZ LYS 49 1HZ LYS 49 -5.470 9.420 1.300 363 2HZ LYS 49 2HZ LYS 49 -6.484 8.130 0.887 364 3HZ LYS 49 3HZ LYS 49 -6.170 9.345 -0.239 365 H TYR 50 H TYR 50 0.582 4.712 0.467 366 HA TYR 50 HA TYR 50 0.881 3.676 -2.220 367 1HB TYR 50 2HB TYR 50 1.432 2.293 0.423 368 2HB TYR 50 1HB TYR 50 2.038 1.827 -1.165 369 HD1 TYR 50 HD1 TYR 50 3.819 3.142 -2.248 370 HD2 TYR 50 HD2 TYR 50 2.444 4.120 1.660 371 HE1 TYR 50 HE1 TYR 50 5.794 4.562 -1.912 372 HE2 TYR 50 HE2 TYR 50 4.417 5.543 2.001 373 HH TYR 50 HH TYR 50 6.446 6.497 -0.522 374 H VAL 51 H VAL 51 -0.746 2.693 -3.246 375 HA VAL 51 HA VAL 51 -2.872 1.414 -1.641 376 HB VAL 51 HB VAL 51 -3.046 2.552 -4.442 377 1HG1 VAL 51 1HG1 VAL 51 -4.544 0.652 -4.196 378 2HG1 VAL 51 2HG1 VAL 51 -5.474 2.148 -4.230 379 3HG1 VAL 51 3HG1 VAL 51 -5.191 1.321 -2.699 380 1HG2 VAL 51 1HG2 VAL 51 -4.478 4.269 -3.423 381 2HG2 VAL 51 2HG2 VAL 51 -2.854 4.288 -2.735 382 3HG2 VAL 51 3HG2 VAL 51 -4.187 3.568 -1.831 383 H LEU 52 H LEU 52 -3.051 -0.700 -1.721 384 HA LEU 52 HA LEU 52 -1.541 -2.295 -3.596 385 1HB LEU 52 2HB LEU 52 -1.777 -2.906 -1.200 386 2HB LEU 52 1HB LEU 52 -3.497 -3.132 -1.442 387 HG LEU 52 HG LEU 52 -3.022 -4.996 -3.003 388 1HD1 LEU 52 1HD1 LEU 52 -0.145 -4.545 -2.193 389 2HD1 LEU 52 2HD1 LEU 52 -0.831 -4.265 -3.794 390 3HD1 LEU 52 3HD1 LEU 52 -0.752 -5.902 -3.144 391 1HD2 LEU 52 1HD2 LEU 52 -1.733 -5.252 -0.280 392 2HD2 LEU 52 2HD2 LEU 52 -2.259 -6.593 -1.297 393 3HD2 LEU 52 3HD2 LEU 52 -3.445 -5.461 -0.648 394 H LYS 53 H LYS 53 -2.323 -2.489 -5.624 395 HA LYS 53 HA LYS 53 -5.042 -2.200 -6.356 396 1HB LYS 53 2HB LYS 53 -3.154 -1.757 -7.883 397 2HB LYS 53 1HB LYS 53 -2.786 -3.476 -7.924 398 1HG LYS 53 2HG LYS 53 -4.824 -3.965 -9.076 399 2HG LYS 53 1HG LYS 53 -5.421 -2.323 -8.832 400 1HD LYS 53 2HD LYS 53 -4.635 -2.638 -11.122 401 2HD LYS 53 1HD LYS 53 -3.641 -1.455 -10.272 402 1HE LYS 53 2HE LYS 53 -2.245 -2.934 -11.586 403 2HE LYS 53 1HE LYS 53 -1.949 -3.192 -9.867 404 1HZ LYS 53 1HZ LYS 53 -3.386 -5.142 -9.963 405 2HZ LYS 53 2HZ LYS 53 -2.097 -5.280 -11.048 406 3HZ LYS 53 3HZ LYS 53 -3.641 -4.895 -11.615 407 H GLY 54 H GLY 54 -6.562 -3.756 -7.129 408 1HA GLY 54 2HA GLY 54 -7.556 -5.872 -7.223 409 2HA GLY 54 1HA GLY 54 -6.081 -6.578 -6.579 410 H SER 55 H SER 55 -6.985 -3.943 -4.734 411 HA SER 55 HA SER 55 -8.269 -5.659 -2.703 412 1HB SER 55 2HB SER 55 -6.217 -4.799 -1.829 413 2HB SER 55 1HB SER 55 -6.550 -3.182 -2.448 414 HG SER 55 HG SER 55 -7.215 -4.240 -0.074 415 H LYS 56 H LYS 56 -9.688 -4.328 -1.129 416 HA LYS 56 HA LYS 56 -11.836 -3.136 -2.516 417 1HB LYS 56 2HB LYS 56 -12.676 -2.481 -0.274 418 2HB LYS 56 1HB LYS 56 -12.210 -4.173 -0.370 419 1HG LYS 56 2HG LYS 56 -10.103 -3.661 0.768 420 2HG LYS 56 1HG LYS 56 -10.569 -1.960 0.861 421 1HD LYS 56 2HD LYS 56 -12.494 -2.541 2.243 422 2HD LYS 56 1HD LYS 56 -12.103 -4.255 2.100 423 1HE LYS 56 2HE LYS 56 -10.390 -2.146 3.418 424 2HE LYS 56 1HE LYS 56 -11.365 -3.356 4.249 425 1HZ LYS 56 1HZ LYS 56 -9.014 -3.873 2.504 426 2HZ LYS 56 2HZ LYS 56 -9.996 -5.078 3.172 427 3HZ LYS 56 3HZ LYS 56 -9.094 -4.072 4.183 428 H ALA 57 H ALA 57 -8.846 -1.811 -1.425 429 HA ALA 57 HA ALA 57 -9.614 0.953 -1.420 430 1HB ALA 57 1HB ALA 57 -7.624 0.144 -0.229 431 2HB ALA 57 2HB ALA 57 -7.208 1.400 -1.394 432 3HB ALA 57 3HB ALA 57 -6.879 -0.293 -1.767 433 H ASP 58 H ASP 58 -8.726 -1.349 -3.842 434 HA ASP 58 HA ASP 58 -8.519 0.678 -5.946 435 1HB ASP 58 2HB ASP 58 -6.863 -1.076 -6.007 436 2HB ASP 58 1HB ASP 58 -8.098 -2.320 -5.893 437 H ALA 59 H ALA 59 -10.750 -1.502 -4.534 438 HA ALA 59 HA ALA 59 -12.937 -1.984 -4.889 439 1HB ALA 59 1HB ALA 59 -12.843 0.031 -7.140 440 2HB ALA 59 2HB ALA 59 -13.256 0.385 -5.461 441 3HB ALA 59 3HB ALA 59 -14.293 -0.669 -6.422 442 H LEU 60 H LEU 60 -12.973 -4.048 -5.485 443 HA LEU 60 HA LEU 60 -11.618 -5.280 -7.508 444 1HB LEU 60 2HB LEU 60 -14.284 -6.118 -6.363 445 2HB LEU 60 1HB LEU 60 -13.207 -7.160 -7.276 446 HG LEU 60 HG LEU 60 -12.616 -5.905 -4.588 447 1HD1 LEU 60 1HD1 LEU 60 -13.053 -8.793 -5.345 448 2HD1 LEU 60 2HD1 LEU 60 -14.205 -7.767 -4.491 449 3HD1 LEU 60 3HD1 LEU 60 -12.665 -8.178 -3.738 450 1HD2 LEU 60 1HD2 LEU 60 -10.589 -6.026 -5.930 451 2HD2 LEU 60 2HD2 LEU 60 -10.907 -7.722 -6.297 452 3HD2 LEU 60 3HD2 LEU 60 -10.543 -7.231 -4.643 453 H GLU 61 H GLU 61 -12.199 -6.227 -9.508 454 HA GLU 61 HA GLU 61 -12.832 -6.105 -11.668 455 1HB GLU 61 2HB GLU 61 -15.243 -4.571 -10.665 456 2HB GLU 61 1HB GLU 61 -15.025 -5.151 -12.311 457 1HG GLU 61 2HG GLU 61 -15.265 -6.851 -9.832 458 2HG GLU 61 1HG GLU 61 -16.490 -6.627 -11.077 459 H HIS 62 H HIS 62 -14.194 -2.927 -10.828 460 HA HIS 62 HA HIS 62 -13.620 -0.809 -11.462 461 1HB HIS 62 2HB HIS 62 -11.806 -1.493 -9.786 462 2HB HIS 62 1HB HIS 62 -10.754 -1.723 -11.171 463 HD1 HIS 62 HD1 HIS 62 -9.775 0.270 -9.230 464 HD2 HIS 62 HD2 HIS 62 -12.447 1.322 -12.244 465 HE1 HIS 62 HE1 HIS 62 -9.506 2.744 -9.542 466 HE2 HIS 62 HE2 HIS 62 -11.246 3.380 -11.243 467 H HIS 63 H HIS 63 -13.851 -2.806 -13.616 468 HA HIS 63 HA HIS 63 -13.644 -2.966 -15.857 469 1HB HIS 63 2HB HIS 63 -14.233 -0.556 -15.744 470 2HB HIS 63 1HB HIS 63 -12.519 -0.160 -15.703 471 HD1 HIS 63 HD1 HIS 63 -11.422 0.180 -17.913 472 HD2 HIS 63 HD2 HIS 63 -15.009 -1.883 -18.264 473 HE1 HIS 63 HE1 HIS 63 -11.826 -0.050 -20.379 474 HE2 HIS 63 HE2 HIS 63 -14.074 -1.159 -20.561 475 H HIS 64 H HIS 64 -11.345 -3.728 -14.101 476 HA HIS 64 HA HIS 64 -8.949 -3.242 -15.610 477 1HB HIS 64 2HB HIS 64 -9.526 -5.290 -13.453 478 2HB HIS 64 1HB HIS 64 -7.937 -4.990 -14.150 479 HD1 HIS 64 HD1 HIS 64 -7.998 -1.876 -14.111 480 HD2 HIS 64 HD2 HIS 64 -9.108 -4.314 -10.932 481 HE1 HIS 64 HE1 HIS 64 -7.760 -0.456 -12.059 482 HE2 HIS 64 HE2 HIS 64 -8.258 -2.002 -10.140 483 H HIS 65 H HIS 65 -11.591 -5.134 -16.287 484 HA HIS 65 HA HIS 65 -10.403 -7.485 -17.335 485 1HB HIS 65 2HB HIS 65 -12.794 -7.354 -16.798 486 2HB HIS 65 1HB HIS 65 -13.027 -6.170 -18.080 487 HD1 HIS 65 HD1 HIS 65 -13.013 -7.035 -20.508 488 HD2 HIS 65 HD2 HIS 65 -12.538 -10.026 -17.665 489 HE1 HIS 65 HE1 HIS 65 -13.358 -9.188 -21.741 490 HE2 HIS 65 HE2 HIS 65 -12.899 -10.980 -20.042 491 H HIS 66 H HIS 66 -8.965 -7.516 -18.939 492 HA HIS 66 HA HIS 66 -8.925 -5.458 -20.988 493 1HB HIS 66 2HB HIS 66 -7.121 -7.809 -20.398 494 2HB HIS 66 1HB HIS 66 -6.885 -6.747 -21.782 495 HD1 HIS 66 HD1 HIS 66 -6.772 -6.717 -18.004 496 HD2 HIS 66 HD2 HIS 66 -5.669 -4.324 -21.217 497 HE1 HIS 66 HE1 HIS 66 -5.369 -4.883 -17.027 498 HE2 HIS 66 HE2 HIS 66 -4.833 -3.377 -18.965 499 H HIS 67 H HIS 67 -8.571 -6.183 -23.326 500 HA HIS 67 HA HIS 67 -10.129 -8.531 -24.093 501 1HB HIS 67 2HB HIS 67 -11.852 -6.823 -23.738 502 2HB HIS 67 1HB HIS 67 -11.009 -5.718 -24.813 503 HD1 HIS 67 HD1 HIS 67 -11.100 -6.264 -27.380 504 HD2 HIS 67 HD2 HIS 67 -13.456 -8.718 -24.990 505 HE1 HIS 67 HE1 HIS 67 -12.682 -7.417 -28.949 506 HE2 HIS 67 HE2 HIS 67 -13.999 -8.995 -27.504 Start of MODEL 15 1 1H MET 1 1H MET 1 -14.948 20.788 0.909 2 2H MET 1 2H MET 1 -14.428 21.024 -0.680 3 3H MET 1 3H MET 1 -13.330 21.161 0.597 4 HA MET 1 HA MET 1 -13.562 18.835 1.117 5 1HB MET 1 2HB MET 1 -15.898 18.605 0.384 6 2HB MET 1 1HB MET 1 -15.408 18.798 -1.291 7 1HG MET 1 2HG MET 1 -14.450 16.550 0.464 8 2HG MET 1 1HG MET 1 -15.881 16.445 -0.560 9 1HE MET 1 1HE MET 1 -13.365 14.432 -0.668 10 2HE MET 1 2HE MET 1 -13.163 14.236 -2.410 11 3HE MET 1 3HE MET 1 -14.780 14.241 -1.705 12 H THR 2 H THR 2 -11.681 17.905 0.554 13 HA THR 2 HA THR 2 -10.757 18.129 -2.248 14 HB THR 2 HB THR 2 -8.415 18.255 -1.460 15 HG1 THR 2 HG1 THR 2 -7.936 18.475 0.684 16 1HG2 THR 2 1HG2 THR 2 -10.158 20.459 -0.334 17 2HG2 THR 2 2HG2 THR 2 -9.605 20.337 -2.004 18 3HG2 THR 2 3HG2 THR 2 -8.436 20.585 -0.707 19 H ILE 3 H ILE 3 -9.676 16.351 -3.100 20 HA ILE 3 HA ILE 3 -10.123 13.799 -1.854 21 HB ILE 3 HB ILE 3 -8.461 14.483 -4.298 22 1HG1 ILE 3 2HG1 ILE 3 -11.339 13.547 -4.080 23 2HG1 ILE 3 1HG1 ILE 3 -10.820 15.172 -4.514 24 1HG2 ILE 3 1HG2 ILE 3 -9.580 11.821 -3.397 25 2HG2 ILE 3 2HG2 ILE 3 -7.880 12.291 -3.368 26 3HG2 ILE 3 3HG2 ILE 3 -8.721 12.119 -4.908 27 1HD1 ILE 3 1HD1 ILE 3 -10.283 12.667 -6.100 28 2HD1 ILE 3 2HD1 ILE 3 -9.769 14.298 -6.535 29 3HD1 ILE 3 3HD1 ILE 3 -11.488 13.903 -6.472 30 H GLN 4 H GLN 4 -7.572 16.106 -1.876 31 HA GLN 4 HA GLN 4 -5.537 16.240 -0.906 32 1HB GLN 4 2HB GLN 4 -6.449 13.780 0.607 33 2HB GLN 4 1HB GLN 4 -5.003 14.705 0.993 34 1HG GLN 4 2HG GLN 4 -6.376 16.662 1.491 35 2HG GLN 4 1HG GLN 4 -7.829 15.757 1.070 36 1HE2 GLN 4 1HE2 GLN 4 -6.891 13.293 2.323 37 2HE2 GLN 4 2HE2 GLN 4 -7.009 13.545 4.024 38 H ALA 5 H ALA 5 -5.569 12.727 -0.672 39 HA ALA 5 HA ALA 5 -4.146 11.132 -1.468 40 1HB ALA 5 1HB ALA 5 -4.183 10.894 -3.875 41 2HB ALA 5 2HB ALA 5 -4.681 12.574 -4.059 42 3HB ALA 5 3HB ALA 5 -5.766 11.414 -3.291 43 HA PRO 6 HA PRO 6 -0.231 13.696 -1.538 44 1HB PRO 6 2HB PRO 6 0.636 11.574 0.339 45 2HB PRO 6 1HB PRO 6 0.742 13.330 0.500 46 1HG PRO 6 2HG PRO 6 -1.007 11.899 1.947 47 2HG PRO 6 1HG PRO 6 -1.406 13.521 1.344 48 1HD PRO 6 2HD PRO 6 -2.231 10.837 0.269 49 2HD PRO 6 1HD PRO 6 -3.196 12.320 0.461 50 H GLU 7 H GLU 7 -0.270 12.765 -3.750 51 HA GLU 7 HA GLU 7 0.437 11.481 -5.470 52 1HB GLU 7 2HB GLU 7 2.624 12.208 -4.190 53 2HB GLU 7 1HB GLU 7 2.744 10.490 -3.834 54 1HG GLU 7 2HG GLU 7 2.585 11.703 -6.593 55 2HG GLU 7 1HG GLU 7 4.047 11.140 -5.801 56 H THR 8 H THR 8 -0.851 9.809 -5.939 57 HA THR 8 HA THR 8 -1.071 7.580 -4.026 58 HB THR 8 HB THR 8 -2.937 8.369 -6.282 59 HG1 THR 8 HG1 THR 8 -2.836 9.767 -4.370 60 1HG2 THR 8 1HG2 THR 8 -3.047 5.965 -5.851 61 2HG2 THR 8 2HG2 THR 8 -4.509 6.760 -5.267 62 3HG2 THR 8 3HG2 THR 8 -3.258 6.265 -4.124 63 H LYS 9 H LYS 9 -0.197 5.663 -4.465 64 HA LYS 9 HA LYS 9 0.218 4.901 -7.295 65 1HB LYS 9 2HB LYS 9 2.048 4.607 -4.932 66 2HB LYS 9 1HB LYS 9 2.122 3.429 -6.235 67 1HG LYS 9 2HG LYS 9 2.582 5.222 -7.838 68 2HG LYS 9 1HG LYS 9 2.514 6.405 -6.529 69 1HD LYS 9 2HD LYS 9 4.456 5.491 -5.490 70 2HD LYS 9 1HD LYS 9 4.439 4.077 -6.549 71 1HE LYS 9 2HE LYS 9 6.163 5.762 -7.159 72 2HE LYS 9 1HE LYS 9 5.016 5.428 -8.455 73 1HZ LYS 9 1HZ LYS 9 3.853 7.455 -7.936 74 2HZ LYS 9 2HZ LYS 9 5.486 7.804 -8.188 75 3HZ LYS 9 3HZ LYS 9 4.865 7.759 -6.619 76 H ILE 10 H ILE 10 -1.297 3.433 -7.751 77 HA ILE 10 HA ILE 10 -2.238 1.539 -5.766 78 HB ILE 10 HB ILE 10 -2.912 1.533 -8.718 79 1HG1 ILE 10 2HG1 ILE 10 -4.272 3.119 -6.515 80 2HG1 ILE 10 1HG1 ILE 10 -3.286 3.801 -7.805 81 1HG2 ILE 10 1HG2 ILE 10 -3.622 -0.436 -7.459 82 2HG2 ILE 10 2HG2 ILE 10 -5.018 0.519 -7.947 83 3HG2 ILE 10 3HG2 ILE 10 -4.439 0.589 -6.281 84 1HD1 ILE 10 1HD1 ILE 10 -5.885 2.326 -8.167 85 2HD1 ILE 10 2HD1 ILE 10 -4.903 3.024 -9.453 86 3HD1 ILE 10 3HD1 ILE 10 -5.656 4.073 -8.254 87 H VAL 11 H VAL 11 -0.242 0.435 -5.344 88 HA VAL 11 HA VAL 11 1.120 -0.898 -7.573 89 HB VAL 11 HB VAL 11 1.986 -0.986 -4.689 90 1HG1 VAL 11 1HG1 VAL 11 3.544 -1.173 -7.269 91 2HG1 VAL 11 2HG1 VAL 11 3.111 -2.519 -6.217 92 3HG1 VAL 11 3HG1 VAL 11 4.219 -1.277 -5.641 93 1HG2 VAL 11 1HG2 VAL 11 1.659 1.368 -5.232 94 2HG2 VAL 11 2HG2 VAL 11 2.637 1.184 -6.689 95 3HG2 VAL 11 3HG2 VAL 11 3.379 0.996 -5.099 96 H ASP 12 H ASP 12 1.586 -3.141 -7.567 97 HA ASP 12 HA ASP 12 -0.639 -4.716 -6.636 98 1HB ASP 12 2HB ASP 12 1.816 -5.509 -8.223 99 2HB ASP 12 1HB ASP 12 0.424 -6.544 -7.927 100 H LYS 13 H LYS 13 2.575 -4.078 -5.550 101 HA LYS 13 HA LYS 13 2.404 -6.294 -3.626 102 1HB LYS 13 2HB LYS 13 4.836 -5.989 -3.265 103 2HB LYS 13 1HB LYS 13 4.437 -6.410 -4.923 104 1HG LYS 13 2HG LYS 13 4.782 -4.145 -5.647 105 2HG LYS 13 1HG LYS 13 4.984 -3.594 -3.984 106 1HD LYS 13 2HD LYS 13 7.144 -3.814 -5.139 107 2HD LYS 13 1HD LYS 13 7.024 -4.917 -3.768 108 1HE LYS 13 2HE LYS 13 8.033 -6.042 -5.670 109 2HE LYS 13 1HE LYS 13 6.458 -6.750 -5.317 110 1HZ LYS 13 1HZ LYS 13 5.515 -5.502 -7.134 111 2HZ LYS 13 2HZ LYS 13 6.829 -6.403 -7.698 112 3HZ LYS 13 3HZ LYS 13 6.992 -4.744 -7.440 113 H SER 14 H SER 14 2.803 -5.920 -1.408 114 HA SER 14 HA SER 14 1.793 -3.369 -0.484 115 1HB SER 14 2HB SER 14 1.851 -4.443 1.760 116 2HB SER 14 1HB SER 14 0.969 -5.388 0.576 117 HG SER 14 HG SER 14 2.266 -6.950 1.130 118 H ARG 15 H ARG 15 4.819 -5.184 -0.112 119 HA ARG 15 HA ARG 15 5.951 -3.239 1.683 120 1HB ARG 15 2HB ARG 15 7.233 -5.600 0.289 121 2HB ARG 15 1HB ARG 15 7.973 -4.650 1.575 122 1HG ARG 15 2HG ARG 15 6.261 -5.344 3.134 123 2HG ARG 15 1HG ARG 15 5.400 -6.194 1.851 124 1HD ARG 15 2HD ARG 15 7.333 -7.699 1.578 125 2HD ARG 15 1HD ARG 15 8.159 -6.859 2.892 126 HE ARG 15 HE ARG 15 5.592 -8.240 3.308 127 1HH1 ARG 15 1HH1 ARG 15 8.877 -7.677 4.186 128 2HH1 ARG 15 2HH1 ARG 15 8.776 -8.679 5.592 129 1HH2 ARG 15 1HH2 ARG 15 5.479 -9.515 5.101 130 2HH2 ARG 15 2HH2 ARG 15 6.874 -9.712 6.110 131 H VAL 16 H VAL 16 5.995 -1.308 0.605 132 HA VAL 16 HA VAL 16 7.765 -1.112 -1.758 133 HB VAL 16 HB VAL 16 5.668 0.871 -0.836 134 1HG1 VAL 16 1HG1 VAL 16 6.031 1.948 -3.007 135 2HG1 VAL 16 2HG1 VAL 16 7.293 0.776 -3.384 136 3HG1 VAL 16 3HG1 VAL 16 7.517 1.914 -2.056 137 1HG2 VAL 16 1HG2 VAL 16 4.366 0.108 -2.788 138 2HG2 VAL 16 2HG2 VAL 16 4.611 -1.178 -1.609 139 3HG2 VAL 16 3HG2 VAL 16 5.572 -1.146 -3.086 140 H ALA 17 H ALA 17 9.723 -0.274 -1.404 141 HA ALA 17 HA ALA 17 10.240 1.285 1.025 142 1HB ALA 17 1HB ALA 17 12.595 0.871 0.578 143 2HB ALA 17 2HB ALA 17 12.186 0.118 -0.966 144 3HB ALA 17 3HB ALA 17 11.685 -0.642 0.546 145 H CYS 18 H CYS 18 11.541 3.230 0.940 146 HA CYS 18 HA CYS 18 11.808 4.579 -1.638 147 1HB CYS 18 2HB CYS 18 9.558 5.222 -0.917 148 2HB CYS 18 1HB CYS 18 10.188 5.753 0.640 149 HG CYS 18 HG CYS 18 10.325 8.187 -0.148 150 H ASP 19 H ASP 19 13.505 5.980 -1.710 151 HA ASP 19 HA ASP 19 15.082 6.346 0.730 152 1HB ASP 19 2HB ASP 19 16.794 7.311 -0.886 153 2HB ASP 19 1HB ASP 19 16.413 5.604 -1.085 154 H GLY 20 H GLY 20 14.031 8.498 -1.966 155 1HA GLY 20 2HA GLY 20 12.639 10.355 -0.537 156 2HA GLY 20 1HA GLY 20 14.309 10.840 -0.301 157 H GLY 21 H GLY 21 14.163 12.766 -1.425 158 1HA GLY 21 2HA GLY 21 13.820 12.520 -4.356 159 2HA GLY 21 1HA GLY 21 13.027 13.809 -3.464 160 H GLU 22 H GLU 22 14.237 15.555 -2.701 161 HA GLU 22 HA GLU 22 16.624 16.188 -4.132 162 1HB GLU 22 2HB GLU 22 15.437 17.582 -1.714 163 2HB GLU 22 1HB GLU 22 16.609 18.259 -2.834 164 1HG GLU 22 2HG GLU 22 13.795 17.442 -3.551 165 2HG GLU 22 1HG GLU 22 14.323 19.088 -3.213 166 H GLY 23 H GLY 23 18.727 16.678 -3.195 167 1HA GLY 23 2HA GLY 23 19.976 14.739 -1.749 168 2HA GLY 23 1HA GLY 23 20.529 16.402 -1.782 169 H ALA 24 H ALA 24 18.590 17.705 -0.332 170 HA ALA 24 HA ALA 24 19.224 16.978 2.367 171 1HB ALA 24 1HB ALA 24 17.881 18.921 2.990 172 2HB ALA 24 2HB ALA 24 17.270 19.037 1.339 173 3HB ALA 24 3HB ALA 24 18.981 19.309 1.665 174 H LEU 25 H LEU 25 16.586 16.240 0.247 175 HA LEU 25 HA LEU 25 14.793 15.484 2.438 176 1HB LEU 25 2HB LEU 25 14.358 15.450 -0.553 177 2HB LEU 25 1HB LEU 25 13.137 15.086 0.653 178 HG LEU 25 HG LEU 25 14.484 17.761 0.227 179 1HD1 LEU 25 1HD1 LEU 25 11.632 16.894 -0.258 180 2HD1 LEU 25 2HD1 LEU 25 12.846 17.197 -1.501 181 3HD1 LEU 25 3HD1 LEU 25 12.282 18.520 -0.481 182 1HD2 LEU 25 1HD2 LEU 25 12.365 16.959 2.227 183 2HD2 LEU 25 2HD2 LEU 25 12.902 18.610 1.909 184 3HD2 LEU 25 3HD2 LEU 25 14.025 17.435 2.591 185 H GLY 26 H GLY 26 17.339 13.997 1.471 186 1HA GLY 26 2HA GLY 26 16.366 11.434 0.587 187 2HA GLY 26 1HA GLY 26 18.006 11.818 1.084 188 H HIS 27 H HIS 27 15.066 10.349 1.987 189 HA HIS 27 HA HIS 27 15.553 10.278 4.835 190 1HB HIS 27 2HB HIS 27 13.646 8.590 3.177 191 2HB HIS 27 1HB HIS 27 13.618 8.780 4.929 192 HD1 HIS 27 HD1 HIS 27 11.522 9.715 2.444 193 HD2 HIS 27 HD2 HIS 27 13.662 12.003 5.180 194 HE1 HIS 27 HE1 HIS 27 10.321 11.917 2.572 195 HE2 HIS 27 HE2 HIS 27 11.716 13.324 4.114 196 HA PRO 28 HA PRO 28 18.344 6.833 4.902 197 1HB PRO 28 2HB PRO 28 17.260 5.998 7.506 198 2HB PRO 28 1HB PRO 28 18.838 6.687 7.120 199 1HG PRO 28 2HG PRO 28 16.972 8.076 8.483 200 2HG PRO 28 1HG PRO 28 18.096 8.864 7.357 201 1HD PRO 28 2HD PRO 28 15.229 8.066 6.919 202 2HD PRO 28 1HD PRO 28 16.055 9.580 6.481 203 H ARG 29 H ARG 29 16.081 6.078 3.381 204 HA ARG 29 HA ARG 29 15.144 4.325 2.459 205 1HB ARG 29 2HB ARG 29 17.495 3.409 2.943 206 2HB ARG 29 1HB ARG 29 16.721 2.527 4.253 207 1HG ARG 29 2HG ARG 29 16.789 1.100 2.354 208 2HG ARG 29 1HG ARG 29 15.116 1.597 2.579 209 1HD ARG 29 2HD ARG 29 15.548 1.815 0.264 210 2HD ARG 29 1HD ARG 29 15.572 3.442 0.907 211 HE ARG 29 HE ARG 29 18.111 3.033 0.976 212 1HH1 ARG 29 1HH1 ARG 29 15.991 1.801 -1.456 213 2HH1 ARG 29 2HH1 ARG 29 17.221 1.795 -2.671 214 1HH2 ARG 29 1HH2 ARG 29 19.666 3.015 -0.590 215 2HH2 ARG 29 2HH2 ARG 29 19.292 2.446 -2.179 216 H VAL 30 H VAL 30 13.170 4.724 3.182 217 HA VAL 30 HA VAL 30 12.222 3.381 5.624 218 HB VAL 30 HB VAL 30 10.104 4.648 5.284 219 1HG1 VAL 30 1HG1 VAL 30 12.625 6.317 5.351 220 2HG1 VAL 30 2HG1 VAL 30 11.842 5.546 6.730 221 3HG1 VAL 30 3HG1 VAL 30 11.027 6.855 5.875 222 1HG2 VAL 30 1HG2 VAL 30 10.040 6.478 3.644 223 2HG2 VAL 30 2HG2 VAL 30 10.193 4.912 2.850 224 3HG2 VAL 30 3HG2 VAL 30 11.601 5.962 3.003 225 H TRP 31 H TRP 31 11.203 1.489 5.538 226 HA TRP 31 HA TRP 31 10.142 0.526 2.961 227 1HB TRP 31 2HB TRP 31 11.036 -0.952 5.445 228 2HB TRP 31 1HB TRP 31 10.203 -1.738 4.109 229 HD1 TRP 31 HD1 TRP 31 13.468 0.315 4.667 230 HE1 TRP 31 HE1 TRP 31 15.249 -0.587 3.035 231 HE3 TRP 31 HE3 TRP 31 10.622 -3.129 2.172 232 HZ2 TRP 31 HZ2 TRP 31 15.424 -2.502 0.975 233 HZ3 TRP 31 HZ3 TRP 31 11.678 -4.457 0.387 234 HH2 TRP 31 HH2 TRP 31 14.026 -4.149 -0.197 235 H LEU 32 H LEU 32 8.003 0.766 2.698 236 HA LEU 32 HA LEU 32 6.271 0.876 5.070 237 1HB LEU 32 2HB LEU 32 5.766 1.730 2.214 238 2HB LEU 32 1HB LEU 32 4.565 1.795 3.488 239 HG LEU 32 HG LEU 32 6.169 3.348 4.735 240 1HD1 LEU 32 1HD1 LEU 32 7.792 4.566 3.379 241 2HD1 LEU 32 2HD1 LEU 32 7.445 3.517 2.006 242 3HD1 LEU 32 3HD1 LEU 32 8.191 2.851 3.459 243 1HD2 LEU 32 1HD2 LEU 32 5.447 5.311 3.433 244 2HD2 LEU 32 2HD2 LEU 32 4.141 4.154 3.691 245 3HD2 LEU 32 3HD2 LEU 32 4.947 4.237 2.124 246 H GLN 33 H GLN 33 4.945 -0.701 5.582 247 HA GLN 33 HA GLN 33 4.329 -2.860 3.654 248 1HB GLN 33 2HB GLN 33 5.334 -3.672 5.682 249 2HB GLN 33 1HB GLN 33 4.270 -2.698 6.682 250 1HG GLN 33 2HG GLN 33 3.556 -4.953 6.842 251 2HG GLN 33 1HG GLN 33 2.358 -4.090 5.888 252 1HE2 GLN 33 1HE2 GLN 33 2.079 -4.630 3.753 253 2HE2 GLN 33 2HE2 GLN 33 2.817 -6.011 3.026 254 H ILE 34 H ILE 34 2.513 -2.391 2.564 255 HA ILE 34 HA ILE 34 0.321 -0.900 3.582 256 HB ILE 34 HB ILE 34 0.390 -2.853 1.272 257 1HG1 ILE 34 2HG1 ILE 34 0.569 0.172 1.267 258 2HG1 ILE 34 1HG1 ILE 34 1.934 -0.913 1.037 259 1HG2 ILE 34 1HG2 ILE 34 -1.651 -1.667 0.499 260 2HG2 ILE 34 2HG2 ILE 34 -1.693 -0.807 2.036 261 3HG2 ILE 34 3HG2 ILE 34 -1.887 -2.561 1.999 262 1HD1 ILE 34 1HD1 ILE 34 -0.460 -0.646 -0.771 263 2HD1 ILE 34 2HD1 ILE 34 0.875 -1.777 -1.000 264 3HD1 ILE 34 3HD1 ILE 34 1.168 -0.041 -1.080 265 HA PRO 35 HA PRO 35 -1.438 -4.311 5.958 266 1HB PRO 35 2HB PRO 35 -3.433 -2.931 7.142 267 2HB PRO 35 1HB PRO 35 -1.747 -2.752 7.641 268 1HG PRO 35 2HG PRO 35 -3.403 -0.982 5.889 269 2HG PRO 35 1HG PRO 35 -2.250 -0.535 7.158 270 1HD PRO 35 2HD PRO 35 -1.664 -0.506 4.470 271 2HD PRO 35 1HD PRO 35 -0.450 -0.713 5.741 272 H GLU 36 H GLU 36 -2.300 -5.673 4.458 273 HA GLU 36 HA GLU 36 -4.209 -5.262 2.531 274 1HB GLU 36 2HB GLU 36 -4.628 -7.665 2.573 275 2HB GLU 36 1HB GLU 36 -2.912 -7.334 2.753 276 1HG GLU 36 2HG GLU 36 -4.812 -8.079 4.978 277 2HG GLU 36 1HG GLU 36 -3.649 -9.152 4.209 278 H ASP 37 H ASP 37 -4.721 -5.609 5.955 279 HA ASP 37 HA ASP 37 -7.404 -6.161 6.187 280 1HB ASP 37 2HB ASP 37 -5.880 -5.888 8.088 281 2HB ASP 37 1HB ASP 37 -5.785 -4.158 7.782 282 H THR 38 H THR 38 -5.950 -2.956 5.561 283 HA THR 38 HA THR 38 -8.647 -1.873 5.051 284 HB THR 38 HB THR 38 -7.279 -0.639 6.724 285 HG1 THR 38 HG1 THR 38 -7.812 1.375 5.902 286 1HG2 THR 38 1HG2 THR 38 -5.386 0.702 6.038 287 2HG2 THR 38 2HG2 THR 38 -5.538 0.120 4.383 288 3HG2 THR 38 3HG2 THR 38 -5.063 -0.993 5.666 289 H GLY 39 H GLY 39 -5.468 -2.308 3.548 290 1HA GLY 39 2HA GLY 39 -5.382 -2.854 1.210 291 2HA GLY 39 1HA GLY 39 -6.784 -1.837 0.949 292 H TRP 40 H TRP 40 -4.609 -0.182 2.929 293 HA TRP 40 HA TRP 40 -3.005 0.950 0.806 294 1HB TRP 40 2HB TRP 40 -3.933 3.240 1.025 295 2HB TRP 40 1HB TRP 40 -5.113 2.102 0.381 296 HD1 TRP 40 HD1 TRP 40 -7.141 1.369 2.063 297 HE1 TRP 40 HE1 TRP 40 -8.198 2.611 4.044 298 HE3 TRP 40 HE3 TRP 40 -3.440 4.787 2.951 299 HZ2 TRP 40 HZ2 TRP 40 -7.552 4.745 5.773 300 HZ3 TRP 40 HZ3 TRP 40 -3.739 6.390 4.794 301 HH2 TRP 40 HH2 TRP 40 -5.751 6.369 6.176 302 H VAL 41 H VAL 41 -1.537 2.689 1.568 303 HA VAL 41 HA VAL 41 -1.417 3.164 4.447 304 HB VAL 41 HB VAL 41 0.002 1.090 3.918 305 1HG1 VAL 41 1HG1 VAL 41 2.210 1.453 2.959 306 2HG1 VAL 41 2HG1 VAL 41 1.824 3.149 2.671 307 3HG1 VAL 41 3HG1 VAL 41 0.947 1.888 1.806 308 1HG2 VAL 41 1HG2 VAL 41 1.387 3.458 5.189 309 2HG2 VAL 41 2HG2 VAL 41 1.813 1.761 5.417 310 3HG2 VAL 41 3HG2 VAL 41 0.258 2.366 5.991 311 H GLU 42 H GLU 42 0.254 4.901 4.938 312 HA GLU 42 HA GLU 42 1.120 6.420 2.598 313 1HB GLU 42 2HB GLU 42 0.327 8.561 3.721 314 2HB GLU 42 1HB GLU 42 -0.905 7.539 2.996 315 1HG GLU 42 2HG GLU 42 -1.360 6.603 5.273 316 2HG GLU 42 1HG GLU 42 -0.263 7.823 5.923 317 H CYS 43 H CYS 43 2.794 7.928 2.987 318 HA CYS 43 HA CYS 43 4.787 6.797 4.669 319 1HB CYS 43 2HB CYS 43 6.225 8.576 3.775 320 2HB CYS 43 1HB CYS 43 5.297 7.798 2.493 321 HG CYS 43 HG CYS 43 3.740 10.456 3.762 322 HA PRO 44 HA PRO 44 4.280 9.232 8.386 323 1HB PRO 44 2HB PRO 44 7.158 8.758 8.870 324 2HB PRO 44 1HB PRO 44 5.760 8.244 9.819 325 1HG PRO 44 2HG PRO 44 7.201 6.487 8.389 326 2HG PRO 44 1HG PRO 44 5.444 6.322 8.568 327 1HD PRO 44 2HD PRO 44 7.015 7.411 6.251 328 2HD PRO 44 1HD PRO 44 5.617 6.312 6.246 329 H TYR 45 H TYR 45 6.877 9.917 6.094 330 HA TYR 45 HA TYR 45 7.347 12.549 7.288 331 1HB TYR 45 2HB TYR 45 8.764 11.109 5.035 332 2HB TYR 45 1HB TYR 45 9.198 12.713 5.618 333 HD1 TYR 45 HD2 TYR 45 9.787 12.901 8.143 334 HD2 TYR 45 HD1 TYR 45 9.771 9.220 5.994 335 HE1 TYR 45 HE2 TYR 45 11.254 11.905 9.843 336 HE2 TYR 45 HE1 TYR 45 11.244 8.222 7.690 337 HH TYR 45 HH TYR 45 11.835 9.675 10.700 338 H CYS 46 H CYS 46 7.409 11.773 3.816 339 HA CYS 46 HA CYS 46 5.073 13.290 3.140 340 1HB CYS 46 2HB CYS 46 6.619 15.131 3.815 341 2HB CYS 46 1HB CYS 46 7.740 14.612 2.568 342 HG CYS 46 HG CYS 46 5.780 15.078 0.500 343 H ASP 47 H ASP 47 6.709 10.805 2.486 344 HA ASP 47 HA ASP 47 7.782 11.040 -0.118 345 1HB ASP 47 2HB ASP 47 6.826 8.525 1.265 346 2HB ASP 47 1HB ASP 47 8.039 8.644 -0.008 347 H CYS 48 H CYS 48 5.053 8.839 0.652 348 HA CYS 48 HA CYS 48 3.331 9.973 -1.356 349 1HB CYS 48 2HB CYS 48 4.638 7.303 -1.934 350 2HB CYS 48 1HB CYS 48 3.279 7.963 -2.832 351 HG CYS 48 HG CYS 48 4.726 9.162 -4.565 352 H LYS 49 H LYS 49 1.384 8.569 -1.775 353 HA LYS 49 HA LYS 49 0.598 7.000 0.610 354 1HB LYS 49 2HB LYS 49 -0.719 9.075 0.075 355 2HB LYS 49 1HB LYS 49 -1.173 8.345 -1.456 356 1HG LYS 49 2HG LYS 49 -2.210 6.464 -0.104 357 2HG LYS 49 1HG LYS 49 -1.965 7.483 1.319 358 1HD LYS 49 2HD LYS 49 -3.264 9.285 0.130 359 2HD LYS 49 1HD LYS 49 -3.641 8.101 -1.122 360 1HE LYS 49 2HE LYS 49 -5.511 8.044 0.264 361 2HE LYS 49 1HE LYS 49 -4.561 6.662 0.812 362 1HZ LYS 49 1HZ LYS 49 -5.393 7.920 2.680 363 2HZ LYS 49 2HZ LYS 49 -4.674 9.339 2.105 364 3HZ LYS 49 3HZ LYS 49 -3.707 8.054 2.629 365 H TYR 50 H TYR 50 0.329 4.794 0.286 366 HA TYR 50 HA TYR 50 0.508 3.888 -2.519 367 1HB TYR 50 2HB TYR 50 1.532 2.547 -0.004 368 2HB TYR 50 1HB TYR 50 1.619 1.853 -1.620 369 HD1 TYR 50 HD1 TYR 50 2.935 3.153 -3.402 370 HD2 TYR 50 HD2 TYR 50 3.237 3.970 0.768 371 HE1 TYR 50 HE1 TYR 50 5.074 4.298 -3.786 372 HE2 TYR 50 HE2 TYR 50 5.377 5.122 0.390 373 HH TYR 50 HH TYR 50 7.192 5.147 -1.276 374 H VAL 51 H VAL 51 -1.307 3.080 -3.281 375 HA VAL 51 HA VAL 51 -3.203 1.691 -1.510 376 HB VAL 51 HB VAL 51 -3.494 2.525 -4.411 377 1HG1 VAL 51 1HG1 VAL 51 -4.871 0.569 -3.893 378 2HG1 VAL 51 2HG1 VAL 51 -5.870 1.998 -4.151 379 3HG1 VAL 51 3HG1 VAL 51 -5.570 1.417 -2.513 380 1HG2 VAL 51 1HG2 VAL 51 -5.024 4.247 -3.531 381 2HG2 VAL 51 2HG2 VAL 51 -3.379 4.445 -2.923 382 3HG2 VAL 51 3HG2 VAL 51 -4.625 3.746 -1.887 383 H LEU 52 H LEU 52 -3.660 -0.484 -1.676 384 HA LEU 52 HA LEU 52 -1.771 -2.106 -3.153 385 1HB LEU 52 2HB LEU 52 -2.396 -2.618 -0.814 386 2HB LEU 52 1HB LEU 52 -4.029 -2.969 -1.344 387 HG LEU 52 HG LEU 52 -3.188 -4.856 -2.694 388 1HD1 LEU 52 1HD1 LEU 52 -0.492 -4.183 -1.500 389 2HD1 LEU 52 2HD1 LEU 52 -0.949 -4.013 -3.196 390 3HD1 LEU 52 3HD1 LEU 52 -0.870 -5.614 -2.460 391 1HD2 LEU 52 1HD2 LEU 52 -3.925 -5.263 -0.398 392 2HD2 LEU 52 2HD2 LEU 52 -2.295 -4.941 0.194 393 3HD2 LEU 52 3HD2 LEU 52 -2.600 -6.341 -0.835 394 H LYS 53 H LYS 53 -2.166 -2.304 -5.246 395 HA LYS 53 HA LYS 53 -4.654 -2.322 -6.530 396 1HB LYS 53 2HB LYS 53 -2.524 -1.806 -7.640 397 2HB LYS 53 1HB LYS 53 -2.016 -3.477 -7.460 398 1HG LYS 53 2HG LYS 53 -3.559 -4.241 -9.047 399 2HG LYS 53 1HG LYS 53 -4.505 -2.752 -8.973 400 1HD LYS 53 2HD LYS 53 -2.810 -1.516 -10.109 401 2HD LYS 53 1HD LYS 53 -1.651 -2.836 -9.950 402 1HE LYS 53 2HE LYS 53 -4.198 -2.951 -11.567 403 2HE LYS 53 1HE LYS 53 -2.591 -2.650 -12.228 404 1HZ LYS 53 1HZ LYS 53 -3.040 -4.937 -12.515 405 2HZ LYS 53 2HZ LYS 53 -3.576 -5.124 -10.923 406 3HZ LYS 53 3HZ LYS 53 -1.937 -4.842 -11.231 407 H GLY 54 H GLY 54 -6.140 -3.849 -6.869 408 1HA GLY 54 2HA GLY 54 -6.976 -6.033 -7.205 409 2HA GLY 54 1HA GLY 54 -5.470 -6.691 -6.588 410 H SER 55 H SER 55 -6.178 -4.428 -4.380 411 HA SER 55 HA SER 55 -7.515 -6.355 -2.611 412 1HB SER 55 2HB SER 55 -5.469 -5.330 -1.756 413 2HB SER 55 1HB SER 55 -6.142 -3.719 -1.996 414 HG SER 55 HG SER 55 -6.564 -5.534 0.036 415 H LYS 56 H LYS 56 -8.850 -4.950 -0.807 416 HA LYS 56 HA LYS 56 -11.272 -4.226 -2.058 417 1HB LYS 56 2HB LYS 56 -12.026 -3.550 0.162 418 2HB LYS 56 1HB LYS 56 -11.144 -5.069 0.250 419 1HG LYS 56 2HG LYS 56 -9.144 -3.829 1.016 420 2HG LYS 56 1HG LYS 56 -10.091 -2.339 1.002 421 1HD LYS 56 2HD LYS 56 -10.635 -4.789 2.697 422 2HD LYS 56 1HD LYS 56 -9.956 -3.264 3.262 423 1HE LYS 56 2HE LYS 56 -12.702 -3.612 2.058 424 2HE LYS 56 1HE LYS 56 -12.356 -3.495 3.782 425 1HZ LYS 56 1HZ LYS 56 -13.097 -1.397 2.657 426 2HZ LYS 56 2HZ LYS 56 -11.606 -1.369 1.861 427 3HZ LYS 56 3HZ LYS 56 -11.665 -1.275 3.549 428 H ALA 57 H ALA 57 -8.439 -2.380 -1.399 429 HA ALA 57 HA ALA 57 -9.717 0.208 -1.582 430 1HB ALA 57 1HB ALA 57 -6.786 -0.508 -1.665 431 2HB ALA 57 2HB ALA 57 -7.707 -0.090 -0.220 432 3HB ALA 57 3HB ALA 57 -7.453 1.115 -1.484 433 H ASP 58 H ASP 58 -8.772 -2.123 -3.858 434 HA ASP 58 HA ASP 58 -8.008 -0.371 -5.992 435 1HB ASP 58 2HB ASP 58 -7.429 -2.841 -5.791 436 2HB ASP 58 1HB ASP 58 -9.086 -3.189 -6.259 437 H ALA 59 H ALA 59 -9.790 1.152 -5.663 438 HA ALA 59 HA ALA 59 -12.116 0.442 -7.319 439 1HB ALA 59 1HB ALA 59 -13.640 1.544 -5.745 440 2HB ALA 59 2HB ALA 59 -12.295 1.824 -4.638 441 3HB ALA 59 3HB ALA 59 -12.817 0.177 -4.993 442 H LEU 60 H LEU 60 -9.554 2.265 -7.295 443 HA LEU 60 HA LEU 60 -10.637 4.907 -7.662 444 1HB LEU 60 2HB LEU 60 -7.904 3.790 -8.333 445 2HB LEU 60 1HB LEU 60 -8.350 5.478 -8.491 446 HG LEU 60 HG LEU 60 -7.117 5.286 -6.471 447 1HD1 LEU 60 1HD1 LEU 60 -9.070 6.732 -6.306 448 2HD1 LEU 60 2HD1 LEU 60 -8.718 5.968 -4.757 449 3HD1 LEU 60 3HD1 LEU 60 -10.046 5.371 -5.751 450 1HD2 LEU 60 1HD2 LEU 60 -7.253 2.876 -6.154 451 2HD2 LEU 60 2HD2 LEU 60 -8.947 3.017 -5.680 452 3HD2 LEU 60 3HD2 LEU 60 -7.685 3.724 -4.669 453 H GLU 61 H GLU 61 -12.289 4.068 -9.186 454 HA GLU 61 HA GLU 61 -11.364 4.409 -11.942 455 1HB GLU 61 2HB GLU 61 -12.869 2.511 -12.667 456 2HB GLU 61 1HB GLU 61 -11.427 2.026 -11.786 457 1HG GLU 61 2HG GLU 61 -12.704 1.650 -9.782 458 2HG GLU 61 1HG GLU 61 -14.155 2.311 -10.533 459 H HIS 62 H HIS 62 -12.331 6.488 -11.795 460 HA HIS 62 HA HIS 62 -15.146 6.760 -11.245 461 1HB HIS 62 2HB HIS 62 -14.871 9.106 -11.775 462 2HB HIS 62 1HB HIS 62 -13.517 8.589 -10.781 463 HD1 HIS 62 HD1 HIS 62 -11.171 8.644 -11.854 464 HD2 HIS 62 HD2 HIS 62 -14.212 9.810 -14.432 465 HE1 HIS 62 HE1 HIS 62 -10.021 9.672 -13.827 466 HE2 HIS 62 HE2 HIS 62 -11.867 10.175 -15.453 467 H HIS 63 H HIS 63 -13.322 5.826 -13.923 468 HA HIS 63 HA HIS 63 -15.593 5.337 -15.513 469 1HB HIS 63 2HB HIS 63 -15.157 7.888 -15.821 470 2HB HIS 63 1HB HIS 63 -13.790 7.381 -16.808 471 HD1 HIS 63 HD1 HIS 63 -14.537 5.687 -18.876 472 HD2 HIS 63 HD2 HIS 63 -17.486 8.075 -17.177 473 HE1 HIS 63 HE1 HIS 63 -16.402 5.750 -20.549 474 HE2 HIS 63 HE2 HIS 63 -18.098 7.323 -19.574 475 H HIS 64 H HIS 64 -12.093 5.965 -15.655 476 HA HIS 64 HA HIS 64 -11.733 3.519 -17.273 477 1HB HIS 64 2HB HIS 64 -9.857 5.852 -16.786 478 2HB HIS 64 1HB HIS 64 -9.431 4.409 -17.694 479 HD1 HIS 64 HD1 HIS 64 -9.802 4.542 -20.134 480 HD2 HIS 64 HD2 HIS 64 -12.118 7.303 -18.062 481 HE1 HIS 64 HE1 HIS 64 -10.915 5.943 -21.893 482 HE2 HIS 64 HE2 HIS 64 -12.454 7.474 -20.620 483 H HIS 65 H HIS 65 -11.010 1.732 -16.269 484 HA HIS 65 HA HIS 65 -9.658 1.965 -13.661 485 1HB HIS 65 2HB HIS 65 -11.646 0.415 -13.998 486 2HB HIS 65 1HB HIS 65 -10.614 -0.565 -15.031 487 HD1 HIS 65 HD1 HIS 65 -11.918 -1.605 -12.395 488 HD2 HIS 65 HD2 HIS 65 -8.020 -0.194 -12.693 489 HE1 HIS 65 HE1 HIS 65 -10.674 -2.663 -10.500 490 HE2 HIS 65 HE2 HIS 65 -8.373 -1.677 -10.595 491 H HIS 66 H HIS 66 -7.472 2.004 -13.694 492 HA HIS 66 HA HIS 66 -5.985 0.180 -15.406 493 1HB HIS 66 2HB HIS 66 -4.686 1.901 -16.534 494 2HB HIS 66 1HB HIS 66 -6.398 2.148 -16.866 495 HD1 HIS 66 HD1 HIS 66 -3.453 3.744 -15.228 496 HD2 HIS 66 HD2 HIS 66 -7.535 4.439 -15.625 497 HE1 HIS 66 HE1 HIS 66 -3.807 6.117 -14.499 498 HE2 HIS 66 HE2 HIS 66 -6.263 6.542 -14.814 499 H HIS 67 H HIS 67 -3.528 0.631 -15.132 500 HA HIS 67 HA HIS 67 -2.759 0.745 -12.402 501 1HB HIS 67 2HB HIS 67 -1.385 -0.503 -13.922 502 2HB HIS 67 1HB HIS 67 -1.203 0.876 -14.998 503 HD1 HIS 67 HD1 HIS 67 0.211 -0.662 -11.909 504 HD2 HIS 67 HD2 HIS 67 0.733 2.774 -14.189 505 HE1 HIS 67 HE1 HIS 67 2.368 0.345 -11.127 506 HE2 HIS 67 HE2 HIS 67 2.742 2.322 -12.630 Start of MODEL 16 1 1H MET 1 1H MET 1 2.736 20.666 10.227 2 2H MET 1 2H MET 1 2.053 21.640 11.428 3 3H MET 1 3H MET 1 1.629 21.876 9.814 4 HA MET 1 HA MET 1 1.020 19.486 11.459 5 1HB MET 1 2HB MET 1 -0.757 21.679 10.351 6 2HB MET 1 1HB MET 1 -1.356 20.203 11.098 7 1HG MET 1 2HG MET 1 -0.248 20.819 13.194 8 2HG MET 1 1HG MET 1 0.329 22.307 12.445 9 1HE MET 1 1HE MET 1 -0.730 23.751 14.408 10 2HE MET 1 2HE MET 1 -1.273 22.255 15.175 11 3HE MET 1 3HE MET 1 -2.404 23.587 14.938 12 H THR 2 H THR 2 0.368 21.081 8.309 13 HA THR 2 HA THR 2 -0.463 18.557 7.134 14 HB THR 2 HB THR 2 -0.782 19.862 5.048 15 HG1 THR 2 HG1 THR 2 -0.545 22.217 5.312 16 1HG2 THR 2 1HG2 THR 2 -1.973 21.185 7.497 17 2HG2 THR 2 2HG2 THR 2 -2.604 19.745 6.696 18 3HG2 THR 2 3HG2 THR 2 -2.602 21.294 5.852 19 H ILE 3 H ILE 3 0.784 17.200 5.967 20 HA ILE 3 HA ILE 3 3.594 17.681 5.651 21 HB ILE 3 HB ILE 3 3.658 15.507 4.491 22 1HG1 ILE 3 2HG1 ILE 3 0.643 15.518 4.859 23 2HG1 ILE 3 1HG1 ILE 3 1.481 15.670 3.317 24 1HG2 ILE 3 1HG2 ILE 3 2.009 15.476 7.023 25 2HG2 ILE 3 2HG2 ILE 3 3.767 15.583 6.930 26 3HG2 ILE 3 3HG2 ILE 3 2.941 14.123 6.383 27 1HD1 ILE 3 1HD1 ILE 3 1.509 13.270 5.136 28 2HD1 ILE 3 2HD1 ILE 3 2.403 13.414 3.620 29 3HD1 ILE 3 3HD1 ILE 3 0.639 13.429 3.609 30 H GLN 4 H GLN 4 0.843 18.373 3.766 31 HA GLN 4 HA GLN 4 0.513 19.394 1.783 32 1HB GLN 4 2HB GLN 4 3.523 19.692 1.647 33 2HB GLN 4 1HB GLN 4 2.357 20.531 0.636 34 1HG GLN 4 2HG GLN 4 1.444 21.624 2.663 35 2HG GLN 4 1HG GLN 4 2.709 20.845 3.614 36 1HE2 GLN 4 1HE2 GLN 4 3.667 22.769 4.237 37 2HE2 GLN 4 2HE2 GLN 4 4.521 23.788 3.140 38 H ALA 5 H ALA 5 0.183 18.772 -0.291 39 HA ALA 5 HA ALA 5 0.149 17.525 -2.180 40 1HB ALA 5 1HB ALA 5 2.451 18.336 -2.420 41 2HB ALA 5 2HB ALA 5 2.248 16.722 -3.099 42 3HB ALA 5 3HB ALA 5 3.036 16.928 -1.534 43 HA PRO 6 HA PRO 6 -0.415 13.495 0.085 44 1HB PRO 6 2HB PRO 6 -3.089 13.301 -0.151 45 2HB PRO 6 1HB PRO 6 -2.339 14.284 1.114 46 1HG PRO 6 2HG PRO 6 -3.502 15.148 -1.514 47 2HG PRO 6 1HG PRO 6 -3.703 15.877 0.091 48 1HD PRO 6 2HD PRO 6 -1.937 16.815 -1.786 49 2HD PRO 6 1HD PRO 6 -1.701 17.011 -0.038 50 H GLU 7 H GLU 7 0.785 13.256 -2.178 51 HA GLU 7 HA GLU 7 -0.733 12.517 -4.461 52 1HB GLU 7 2HB GLU 7 1.605 13.254 -4.604 53 2HB GLU 7 1HB GLU 7 2.123 11.821 -3.729 54 1HG GLU 7 2HG GLU 7 2.574 11.510 -6.059 55 2HG GLU 7 1HG GLU 7 1.271 10.423 -5.589 56 H THR 8 H THR 8 -0.937 10.388 -5.428 57 HA THR 8 HA THR 8 -1.030 8.174 -3.458 58 HB THR 8 HB THR 8 -3.035 8.730 -5.668 59 HG1 THR 8 HG1 THR 8 -4.183 9.729 -4.192 60 1HG2 THR 8 1HG2 THR 8 -4.331 6.893 -4.663 61 2HG2 THR 8 2HG2 THR 8 -3.015 6.584 -3.532 62 3HG2 THR 8 3HG2 THR 8 -2.767 6.333 -5.260 63 H LYS 9 H LYS 9 -0.365 6.132 -4.172 64 HA LYS 9 HA LYS 9 0.237 5.824 -7.035 65 1HB LYS 9 2HB LYS 9 2.206 5.402 -4.792 66 2HB LYS 9 1HB LYS 9 2.354 4.523 -6.306 67 1HG LYS 9 2HG LYS 9 2.280 6.846 -7.423 68 2HG LYS 9 1HG LYS 9 2.632 7.461 -5.810 69 1HD LYS 9 2HD LYS 9 4.293 5.402 -7.275 70 2HD LYS 9 1HD LYS 9 4.660 7.125 -7.222 71 1HE LYS 9 2HE LYS 9 4.329 5.601 -4.661 72 2HE LYS 9 1HE LYS 9 5.833 5.470 -5.566 73 1HZ LYS 9 1HZ LYS 9 4.642 8.033 -4.668 74 2HZ LYS 9 2HZ LYS 9 6.147 7.820 -5.408 75 3HZ LYS 9 3HZ LYS 9 5.875 7.211 -3.856 76 H ILE 10 H ILE 10 -0.518 3.993 -7.825 77 HA ILE 10 HA ILE 10 -1.509 1.931 -5.993 78 HB ILE 10 HB ILE 10 -1.917 2.260 -8.980 79 1HG1 ILE 10 2HG1 ILE 10 -4.329 2.617 -8.252 80 2HG1 ILE 10 1HG1 ILE 10 -3.736 2.732 -6.601 81 1HG2 ILE 10 1HG2 ILE 10 -1.919 -0.100 -8.408 82 2HG2 ILE 10 2HG2 ILE 10 -3.558 0.433 -8.785 83 3HG2 ILE 10 3HG2 ILE 10 -3.072 0.193 -7.105 84 1HD1 ILE 10 1HD1 ILE 10 -4.133 4.916 -7.609 85 2HD1 ILE 10 2HD1 ILE 10 -2.953 4.550 -8.869 86 3HD1 ILE 10 3HD1 ILE 10 -2.436 4.689 -7.188 87 H VAL 11 H VAL 11 -0.109 0.381 -5.449 88 HA VAL 11 HA VAL 11 1.970 -0.441 -7.370 89 HB VAL 11 HB VAL 11 3.181 -1.368 -5.449 90 1HG1 VAL 11 1HG1 VAL 11 3.595 0.953 -6.085 91 2HG1 VAL 11 2HG1 VAL 11 3.754 0.743 -4.342 92 3HG1 VAL 11 3HG1 VAL 11 2.304 1.494 -5.012 93 1HG2 VAL 11 1HG2 VAL 11 1.302 -2.004 -4.046 94 2HG2 VAL 11 2HG2 VAL 11 0.872 -0.311 -3.809 95 3HG2 VAL 11 3HG2 VAL 11 2.384 -0.937 -3.154 96 H ASP 12 H ASP 12 2.624 -2.771 -7.271 97 HA ASP 12 HA ASP 12 0.211 -4.423 -7.447 98 1HB ASP 12 2HB ASP 12 3.012 -5.043 -8.423 99 2HB ASP 12 1HB ASP 12 1.532 -5.908 -8.835 100 H LYS 13 H LYS 13 3.060 -4.086 -5.482 101 HA LYS 13 HA LYS 13 2.459 -6.651 -4.137 102 1HB LYS 13 2HB LYS 13 5.168 -5.321 -4.384 103 2HB LYS 13 1HB LYS 13 4.832 -6.840 -3.564 104 1HG LYS 13 2HG LYS 13 4.142 -7.834 -5.705 105 2HG LYS 13 1HG LYS 13 4.509 -6.307 -6.514 106 1HD LYS 13 2HD LYS 13 6.862 -6.518 -5.741 107 2HD LYS 13 1HD LYS 13 6.466 -8.099 -5.063 108 1HE LYS 13 2HE LYS 13 6.263 -7.313 -7.974 109 2HE LYS 13 1HE LYS 13 7.536 -8.296 -7.257 110 1HZ LYS 13 1HZ LYS 13 4.658 -9.009 -7.400 111 2HZ LYS 13 2HZ LYS 13 5.858 -9.951 -6.675 112 3HZ LYS 13 3HZ LYS 13 5.897 -9.669 -8.339 113 H SER 14 H SER 14 2.788 -6.735 -1.840 114 HA SER 14 HA SER 14 1.573 -4.488 -0.595 115 1HB SER 14 2HB SER 14 2.763 -6.926 0.743 116 2HB SER 14 1HB SER 14 1.601 -5.808 1.453 117 HG SER 14 HG SER 14 0.237 -7.241 0.690 118 H ARG 15 H ARG 15 4.955 -5.454 -0.785 119 HA ARG 15 HA ARG 15 5.602 -3.518 1.347 120 1HB ARG 15 2HB ARG 15 6.552 -5.949 1.255 121 2HB ARG 15 1HB ARG 15 7.649 -5.300 0.042 122 1HG ARG 15 2HG ARG 15 8.776 -5.213 2.139 123 2HG ARG 15 1HG ARG 15 8.337 -3.555 1.721 124 1HD ARG 15 2HD ARG 15 6.253 -3.914 3.147 125 2HD ARG 15 1HD ARG 15 7.029 -5.385 3.728 126 HE ARG 15 HE ARG 15 8.372 -2.792 4.025 127 1HH1 ARG 15 1HH1 ARG 15 7.053 -5.652 5.427 128 2HH1 ARG 15 2HH1 ARG 15 7.549 -5.216 7.025 129 1HH2 ARG 15 1HH2 ARG 15 8.978 -2.248 6.103 130 2HH2 ARG 15 2HH2 ARG 15 8.623 -3.335 7.400 131 H VAL 16 H VAL 16 6.229 -1.522 0.807 132 HA VAL 16 HA VAL 16 7.608 -1.085 -1.770 133 HB VAL 16 HB VAL 16 5.521 0.772 -0.595 134 1HG1 VAL 16 1HG1 VAL 16 6.931 0.846 -3.266 135 2HG1 VAL 16 2HG1 VAL 16 7.246 1.917 -1.900 136 3HG1 VAL 16 3HG1 VAL 16 5.684 1.967 -2.719 137 1HG2 VAL 16 1HG2 VAL 16 4.073 0.090 -2.459 138 2HG2 VAL 16 2HG2 VAL 16 4.451 -1.272 -1.404 139 3HG2 VAL 16 3HG2 VAL 16 5.272 -1.102 -2.956 140 H ALA 17 H ALA 17 9.283 0.390 -1.752 141 HA ALA 17 HA ALA 17 10.187 1.348 0.863 142 1HB ALA 17 1HB ALA 17 12.308 1.814 -0.234 143 2HB ALA 17 2HB ALA 17 11.603 1.433 -1.804 144 3HB ALA 17 3HB ALA 17 11.785 0.168 -0.589 145 H CYS 18 H CYS 18 9.606 3.319 1.520 146 HA CYS 18 HA CYS 18 8.653 5.331 -0.329 147 1HB CYS 18 2HB CYS 18 7.528 5.139 1.806 148 2HB CYS 18 1HB CYS 18 9.037 5.392 2.677 149 HG CYS 18 HG CYS 18 6.999 7.637 1.214 150 H ASP 19 H ASP 19 10.392 5.977 -1.596 151 HA ASP 19 HA ASP 19 12.953 6.557 -0.507 152 1HB ASP 19 2HB ASP 19 12.437 5.869 -2.909 153 2HB ASP 19 1HB ASP 19 11.959 7.546 -3.180 154 H GLY 20 H GLY 20 10.980 8.965 -2.324 155 1HA GLY 20 2HA GLY 20 10.471 10.805 -0.384 156 2HA GLY 20 1HA GLY 20 12.167 11.081 -0.741 157 H GLY 21 H GLY 21 11.571 13.210 -1.360 158 1HA GLY 21 2HA GLY 21 10.057 13.465 -3.883 159 2HA GLY 21 1HA GLY 21 10.365 14.763 -2.740 160 H GLU 22 H GLU 22 12.627 15.470 -2.521 161 HA GLU 22 HA GLU 22 14.067 15.362 -5.084 162 1HB GLU 22 2HB GLU 22 14.370 17.317 -2.788 163 2HB GLU 22 1HB GLU 22 15.201 17.409 -4.337 164 1HG GLU 22 2HG GLU 22 12.228 17.664 -3.884 165 2HG GLU 22 1HG GLU 22 13.349 18.975 -4.246 166 H GLY 23 H GLY 23 16.493 15.435 -4.924 167 1HA GLY 23 2HA GLY 23 17.643 13.234 -3.824 168 2HA GLY 23 1HA GLY 23 18.535 14.710 -4.143 169 H ALA 24 H ALA 24 17.888 16.456 -2.281 170 HA ALA 24 HA ALA 24 19.100 15.420 0.089 171 1HB ALA 24 1HB ALA 24 17.786 18.107 -0.312 172 2HB ALA 24 2HB ALA 24 19.454 17.720 -0.734 173 3HB ALA 24 3HB ALA 24 18.938 17.671 0.953 174 H LEU 25 H LEU 25 15.859 15.556 -0.947 175 HA LEU 25 HA LEU 25 14.754 15.458 1.772 176 1HB LEU 25 2HB LEU 25 13.363 15.551 -0.908 177 2HB LEU 25 1HB LEU 25 12.556 15.561 0.648 178 HG LEU 25 HG LEU 25 14.389 17.721 -0.410 179 1HD1 LEU 25 1HD1 LEU 25 11.400 17.707 0.019 180 2HD1 LEU 25 2HD1 LEU 25 12.228 17.673 -1.538 181 3HD1 LEU 25 3HD1 LEU 25 12.366 19.090 -0.498 182 1HD2 LEU 25 1HD2 LEU 25 12.848 17.564 2.188 183 2HD2 LEU 25 2HD2 LEU 25 13.684 18.994 1.582 184 3HD2 LEU 25 3HD2 LEU 25 14.603 17.550 2.000 185 H GLY 26 H GLY 26 16.246 13.264 0.087 186 1HA GLY 26 2HA GLY 26 14.285 11.142 -0.081 187 2HA GLY 26 1HA GLY 26 16.003 11.005 -0.399 188 H HIS 27 H HIS 27 14.128 9.322 1.192 189 HA HIS 27 HA HIS 27 15.014 9.681 3.952 190 1HB HIS 27 2HB HIS 27 13.131 7.576 2.862 191 2HB HIS 27 1HB HIS 27 13.319 8.078 4.541 192 HD1 HIS 27 HD1 HIS 27 11.013 8.412 1.960 193 HD2 HIS 27 HD2 HIS 27 12.752 11.150 4.557 194 HE1 HIS 27 HE1 HIS 27 9.479 10.399 1.967 195 HE2 HIS 27 HE2 HIS 27 10.647 12.109 3.401 196 HA PRO 28 HA PRO 28 18.168 6.562 3.662 197 1HB PRO 28 2HB PRO 28 18.423 5.839 6.255 198 2HB PRO 28 1HB PRO 28 18.920 7.429 5.663 199 1HG PRO 28 2HG PRO 28 16.385 6.645 7.063 200 2HG PRO 28 1HG PRO 28 17.440 8.040 7.361 201 1HD PRO 28 2HD PRO 28 15.153 8.221 5.905 202 2HD PRO 28 1HD PRO 28 16.574 9.237 5.586 203 H ARG 29 H ARG 29 16.062 5.342 2.594 204 HA ARG 29 HA ARG 29 15.139 3.426 2.109 205 1HB ARG 29 2HB ARG 29 17.562 2.752 2.319 206 2HB ARG 29 1HB ARG 29 17.149 2.119 3.907 207 1HG ARG 29 2HG ARG 29 17.062 0.350 2.270 208 2HG ARG 29 1HG ARG 29 15.442 0.679 2.867 209 1HD ARG 29 2HD ARG 29 15.231 0.479 0.529 210 2HD ARG 29 1HD ARG 29 15.149 2.189 0.858 211 HE ARG 29 HE ARG 29 17.755 1.850 0.316 212 1HH1 ARG 29 1HH1 ARG 29 14.909 0.854 -1.357 213 2HH1 ARG 29 2HH1 ARG 29 15.662 0.932 -2.908 214 1HH2 ARG 29 1HH2 ARG 29 18.698 1.957 -1.671 215 2HH2 ARG 29 2HH2 ARG 29 17.784 1.549 -3.087 216 H VAL 30 H VAL 30 13.259 3.866 3.063 217 HA VAL 30 HA VAL 30 12.673 2.322 5.521 218 HB VAL 30 HB VAL 30 10.699 3.829 5.864 219 1HG1 VAL 30 1HG1 VAL 30 12.732 4.136 7.159 220 2HG1 VAL 30 2HG1 VAL 30 12.009 5.701 6.785 221 3HG1 VAL 30 3HG1 VAL 30 13.419 5.142 5.882 222 1HG2 VAL 30 1HG2 VAL 30 12.021 5.504 3.724 223 2HG2 VAL 30 2HG2 VAL 30 10.673 6.016 4.739 224 3HG2 VAL 30 3HG2 VAL 30 10.461 4.692 3.594 225 H TRP 31 H TRP 31 11.574 0.517 5.134 226 HA TRP 31 HA TRP 31 10.006 0.250 2.668 227 1HB TRP 31 2HB TRP 31 10.932 -1.827 4.667 228 2HB TRP 31 1HB TRP 31 10.017 -2.182 3.207 229 HD1 TRP 31 HD1 TRP 31 13.525 -1.192 4.381 230 HE1 TRP 31 HE1 TRP 31 15.176 -1.571 2.444 231 HE3 TRP 31 HE3 TRP 31 10.177 -2.254 0.655 232 HZ2 TRP 31 HZ2 TRP 31 15.073 -2.231 -0.293 233 HZ3 TRP 31 HZ3 TRP 31 11.040 -2.753 -1.597 234 HH2 TRP 31 HH2 TRP 31 13.445 -2.741 -2.061 235 H LEU 32 H LEU 32 7.924 0.861 2.882 236 HA LEU 32 HA LEU 32 6.477 0.364 5.371 237 1HB LEU 32 2HB LEU 32 5.755 1.820 2.826 238 2HB LEU 32 1HB LEU 32 4.579 1.498 4.086 239 HG LEU 32 HG LEU 32 5.959 2.810 5.682 240 1HD1 LEU 32 1HD1 LEU 32 7.747 4.252 4.834 241 2HD1 LEU 32 2HD1 LEU 32 7.629 3.469 3.256 242 3HD1 LEU 32 3HD1 LEU 32 8.145 2.543 4.665 243 1HD2 LEU 32 1HD2 LEU 32 5.398 5.005 4.774 244 2HD2 LEU 32 2HD2 LEU 32 4.093 3.853 4.501 245 3HD2 LEU 32 3HD2 LEU 32 5.167 4.299 3.174 246 H GLN 33 H GLN 33 4.461 -0.783 5.433 247 HA GLN 33 HA GLN 33 4.117 -2.783 3.285 248 1HB GLN 33 2HB GLN 33 5.029 -3.909 5.204 249 2HB GLN 33 1HB GLN 33 3.886 -3.121 6.280 250 1HG GLN 33 2HG GLN 33 2.995 -5.228 6.117 251 2HG GLN 33 1HG GLN 33 2.082 -4.365 4.888 252 1HE2 GLN 33 1HE2 GLN 33 4.339 -4.435 2.957 253 2HE2 GLN 33 2HE2 GLN 33 4.404 -6.059 2.400 254 H ILE 34 H ILE 34 2.166 -2.868 2.372 255 HA ILE 34 HA ILE 34 0.008 -1.232 3.416 256 HB ILE 34 HB ILE 34 0.047 -2.960 0.929 257 1HG1 ILE 34 2HG1 ILE 34 0.592 0.008 1.223 258 2HG1 ILE 34 1HG1 ILE 34 1.815 -1.217 0.904 259 1HG2 ILE 34 1HG2 ILE 34 -1.825 -1.494 0.225 260 2HG2 ILE 34 2HG2 ILE 34 -1.796 -0.736 1.817 261 3HG2 ILE 34 3HG2 ILE 34 -2.202 -2.444 1.662 262 1HD1 ILE 34 1HD1 ILE 34 1.214 -0.036 -1.117 263 2HD1 ILE 34 2HD1 ILE 34 -0.478 -0.483 -0.900 264 3HD1 ILE 34 3HD1 ILE 34 0.728 -1.728 -1.225 265 HA PRO 35 HA PRO 35 -1.797 -4.937 5.286 266 1HB PRO 35 2HB PRO 35 -3.638 -3.696 6.810 267 2HB PRO 35 1HB PRO 35 -1.922 -3.685 7.230 268 1HG PRO 35 2HG PRO 35 -3.573 -1.549 5.957 269 2HG PRO 35 1HG PRO 35 -2.295 -1.399 7.171 270 1HD PRO 35 2HD PRO 35 -1.968 -0.947 4.454 271 2HD PRO 35 1HD PRO 35 -0.651 -1.324 5.580 272 H GLU 36 H GLU 36 -3.192 -6.196 4.190 273 HA GLU 36 HA GLU 36 -4.811 -5.328 2.095 274 1HB GLU 36 2HB GLU 36 -5.778 -7.579 2.097 275 2HB GLU 36 1HB GLU 36 -4.033 -7.636 2.307 276 1HG GLU 36 2HG GLU 36 -4.296 -8.021 4.684 277 2HG GLU 36 1HG GLU 36 -6.046 -7.875 4.539 278 H ASP 37 H ASP 37 -5.508 -5.449 5.489 279 HA ASP 37 HA ASP 37 -8.334 -5.449 5.377 280 1HB ASP 37 2HB ASP 37 -6.525 -4.285 7.509 281 2HB ASP 37 1HB ASP 37 -8.228 -4.700 7.704 282 H THR 38 H THR 38 -5.965 -2.823 5.223 283 HA THR 38 HA THR 38 -8.083 -0.799 5.164 284 HB THR 38 HB THR 38 -6.334 0.874 5.164 285 HG1 THR 38 HG1 THR 38 -4.190 0.365 4.872 286 1HG2 THR 38 1HG2 THR 38 -6.861 -0.107 7.343 287 2HG2 THR 38 2HG2 THR 38 -5.155 0.329 7.254 288 3HG2 THR 38 3HG2 THR 38 -5.645 -1.357 7.086 289 H GLY 39 H GLY 39 -5.399 -1.907 3.106 290 1HA GLY 39 2HA GLY 39 -5.669 -2.269 0.745 291 2HA GLY 39 1HA GLY 39 -6.930 -1.049 0.729 292 H TRP 40 H TRP 40 -4.490 0.115 2.636 293 HA TRP 40 HA TRP 40 -2.745 1.180 0.619 294 1HB TRP 40 2HB TRP 40 -3.432 3.564 0.942 295 2HB TRP 40 1HB TRP 40 -4.661 2.592 0.139 296 HD1 TRP 40 HD1 TRP 40 -6.939 2.146 1.462 297 HE1 TRP 40 HE1 TRP 40 -7.998 3.268 3.520 298 HE3 TRP 40 HE3 TRP 40 -2.856 4.693 3.201 299 HZ2 TRP 40 HZ2 TRP 40 -7.217 5.001 5.598 300 HZ3 TRP 40 HZ3 TRP 40 -3.099 6.059 5.234 301 HH2 TRP 40 HH2 TRP 40 -5.236 6.208 6.407 302 H VAL 41 H VAL 41 -1.109 2.659 1.532 303 HA VAL 41 HA VAL 41 -1.116 2.933 4.453 304 HB VAL 41 HB VAL 41 0.236 0.896 3.908 305 1HG1 VAL 41 1HG1 VAL 41 2.401 1.110 2.841 306 2HG1 VAL 41 2HG1 VAL 41 2.144 2.839 2.607 307 3HG1 VAL 41 3HG1 VAL 41 1.136 1.675 1.748 308 1HG2 VAL 41 1HG2 VAL 41 1.793 3.201 5.093 309 2HG2 VAL 41 2HG2 VAL 41 2.137 1.487 5.330 310 3HG2 VAL 41 3HG2 VAL 41 0.641 2.180 5.954 311 H GLU 42 H GLU 42 -0.105 4.776 5.205 312 HA GLU 42 HA GLU 42 0.527 6.788 3.156 313 1HB GLU 42 2HB GLU 42 0.159 8.415 5.027 314 2HB GLU 42 1HB GLU 42 -1.251 7.435 4.641 315 1HG GLU 42 2HG GLU 42 -0.940 6.063 6.555 316 2HG GLU 42 1HG GLU 42 0.653 6.747 6.870 317 H CYS 43 H CYS 43 2.510 7.814 3.038 318 HA CYS 43 HA CYS 43 4.537 7.100 5.049 319 1HB CYS 43 2HB CYS 43 6.167 8.047 3.518 320 2HB CYS 43 1HB CYS 43 5.133 6.925 2.644 321 HG CYS 43 HG CYS 43 3.793 9.893 2.400 322 HA PRO 44 HA PRO 44 3.233 11.083 6.897 323 1HB PRO 44 2HB PRO 44 4.947 10.144 9.122 324 2HB PRO 44 1HB PRO 44 3.248 10.625 9.138 325 1HG PRO 44 2HG PRO 44 3.960 8.060 9.398 326 2HG PRO 44 1HG PRO 44 2.511 8.523 8.484 327 1HD PRO 44 2HD PRO 44 5.234 7.762 7.459 328 2HD PRO 44 1HD PRO 44 3.631 7.261 6.873 329 H TYR 45 H TYR 45 6.228 9.993 5.852 330 HA TYR 45 HA TYR 45 7.822 12.181 6.869 331 1HB TYR 45 2HB TYR 45 8.587 10.239 4.677 332 2HB TYR 45 1HB TYR 45 9.659 11.175 5.714 333 HD1 TYR 45 HD2 TYR 45 9.912 10.544 8.122 334 HD2 TYR 45 HD1 TYR 45 7.704 8.136 5.389 335 HE1 TYR 45 HE2 TYR 45 10.030 8.653 9.689 336 HE2 TYR 45 HE1 TYR 45 7.814 6.249 6.954 337 HH TYR 45 HH TYR 45 8.809 6.592 10.189 338 H CYS 46 H CYS 46 7.517 11.109 3.488 339 HA CYS 46 HA CYS 46 6.112 13.219 2.403 340 1HB CYS 46 2HB CYS 46 7.893 14.631 1.387 341 2HB CYS 46 1HB CYS 46 7.846 14.753 3.142 342 HG CYS 46 HG CYS 46 10.473 14.563 1.599 343 H ASP 47 H ASP 47 5.409 11.470 1.107 344 HA ASP 47 HA ASP 47 6.842 11.335 -1.383 345 1HB ASP 47 2HB ASP 47 7.948 9.517 -0.108 346 2HB ASP 47 1HB ASP 47 6.382 8.751 0.137 347 H CYS 48 H CYS 48 4.504 8.954 -0.107 348 HA CYS 48 HA CYS 48 2.256 10.199 -1.418 349 1HB CYS 48 2HB CYS 48 3.365 7.623 -2.574 350 2HB CYS 48 1HB CYS 48 1.830 8.358 -3.020 351 HG CYS 48 HG CYS 48 3.608 10.787 -3.659 352 H LYS 49 H LYS 49 0.348 8.658 -1.519 353 HA LYS 49 HA LYS 49 0.224 6.848 0.794 354 1HB LYS 49 2HB LYS 49 -1.541 8.597 0.568 355 2HB LYS 49 1HB LYS 49 -1.995 7.917 -0.987 356 1HG LYS 49 2HG LYS 49 -2.425 5.733 0.331 357 2HG LYS 49 1HG LYS 49 -2.389 6.769 1.760 358 1HD LYS 49 2HD LYS 49 -4.227 7.105 -0.621 359 2HD LYS 49 1HD LYS 49 -4.686 6.431 0.943 360 1HE LYS 49 2HE LYS 49 -3.573 9.218 0.626 361 2HE LYS 49 1HE LYS 49 -5.298 8.866 0.530 362 1HZ LYS 49 1HZ LYS 49 -3.554 8.305 2.873 363 2HZ LYS 49 2HZ LYS 49 -5.215 7.998 2.777 364 3HZ LYS 49 3HZ LYS 49 -4.646 9.587 2.741 365 H TYR 50 H TYR 50 0.634 4.742 0.324 366 HA TYR 50 HA TYR 50 0.672 3.904 -2.455 367 1HB TYR 50 2HB TYR 50 1.465 2.366 0.027 368 2HB TYR 50 1HB TYR 50 1.816 1.910 -1.637 369 HD1 TYR 50 HD1 TYR 50 3.263 3.558 -3.023 370 HD2 TYR 50 HD2 TYR 50 3.000 3.668 1.230 371 HE1 TYR 50 HE1 TYR 50 5.376 4.811 -2.920 372 HE2 TYR 50 HE2 TYR 50 5.113 4.916 1.332 373 HH TYR 50 HH TYR 50 6.504 6.363 -1.373 374 H VAL 51 H VAL 51 -1.301 3.384 -3.251 375 HA VAL 51 HA VAL 51 -3.131 1.699 -1.721 376 HB VAL 51 HB VAL 51 -3.370 2.741 -4.559 377 1HG1 VAL 51 1HG1 VAL 51 -4.705 0.730 -4.256 378 2HG1 VAL 51 2HG1 VAL 51 -5.755 2.143 -4.351 379 3HG1 VAL 51 3HG1 VAL 51 -5.423 1.397 -2.788 380 1HG2 VAL 51 1HG2 VAL 51 -4.621 3.746 -1.994 381 2HG2 VAL 51 2HG2 VAL 51 -4.958 4.358 -3.614 382 3HG2 VAL 51 3HG2 VAL 51 -3.350 4.549 -2.918 383 H LEU 52 H LEU 52 -3.424 -0.471 -2.001 384 HA LEU 52 HA LEU 52 -1.482 -1.829 -3.740 385 1HB LEU 52 2HB LEU 52 -1.426 -2.368 -1.368 386 2HB LEU 52 1HB LEU 52 -3.111 -2.850 -1.412 387 HG LEU 52 HG LEU 52 -2.537 -4.740 -2.886 388 1HD1 LEU 52 1HD1 LEU 52 -0.613 -3.765 -4.036 389 2HD1 LEU 52 2HD1 LEU 52 -0.201 -5.322 -3.319 390 3HD1 LEU 52 3HD1 LEU 52 0.324 -3.827 -2.541 391 1HD2 LEU 52 1HD2 LEU 52 -0.838 -4.630 -0.388 392 2HD2 LEU 52 2HD2 LEU 52 -1.344 -6.090 -1.239 393 3HD2 LEU 52 3HD2 LEU 52 -2.547 -5.065 -0.457 394 H LYS 53 H LYS 53 -2.035 -3.002 -5.455 395 HA LYS 53 HA LYS 53 -4.697 -3.120 -6.434 396 1HB LYS 53 2HB LYS 53 -2.708 -3.122 -7.892 397 2HB LYS 53 1HB LYS 53 -2.260 -4.706 -7.280 398 1HG LYS 53 2HG LYS 53 -4.301 -5.668 -8.235 399 2HG LYS 53 1HG LYS 53 -4.769 -4.077 -8.838 400 1HD LYS 53 2HD LYS 53 -2.273 -5.595 -9.638 401 2HD LYS 53 1HD LYS 53 -3.749 -5.465 -10.600 402 1HE LYS 53 2HE LYS 53 -3.452 -3.038 -10.734 403 2HE LYS 53 1HE LYS 53 -1.995 -3.153 -9.748 404 1HZ LYS 53 1HZ LYS 53 -0.989 -4.511 -11.483 405 2HZ LYS 53 2HZ LYS 53 -1.440 -2.994 -12.073 406 3HZ LYS 53 3HZ LYS 53 -2.379 -4.356 -12.434 407 H GLY 54 H GLY 54 -6.184 -4.782 -6.468 408 1HA GLY 54 2HA GLY 54 -7.216 -6.771 -5.913 409 2HA GLY 54 1HA GLY 54 -5.625 -7.455 -5.624 410 H SER 55 H SER 55 -6.140 -4.646 -3.800 411 HA SER 55 HA SER 55 -6.507 -6.258 -1.373 412 1HB SER 55 2HB SER 55 -4.569 -4.713 -1.494 413 2HB SER 55 1HB SER 55 -5.678 -3.354 -1.653 414 HG SER 55 HG SER 55 -4.764 -4.192 0.552 415 H LYS 56 H LYS 56 -7.545 -4.475 0.410 416 HA LYS 56 HA LYS 56 -10.287 -4.746 0.107 417 1HB LYS 56 2HB LYS 56 -8.952 -4.226 2.218 418 2HB LYS 56 1HB LYS 56 -8.990 -2.542 1.721 419 1HG LYS 56 2HG LYS 56 -10.717 -2.847 3.313 420 2HG LYS 56 1HG LYS 56 -11.499 -2.692 1.738 421 1HD LYS 56 2HD LYS 56 -11.800 -5.091 1.602 422 2HD LYS 56 1HD LYS 56 -10.882 -5.325 3.091 423 1HE LYS 56 2HE LYS 56 -12.623 -4.005 4.294 424 2HE LYS 56 1HE LYS 56 -13.561 -3.963 2.798 425 1HZ LYS 56 1HZ LYS 56 -12.737 -6.417 4.245 426 2HZ LYS 56 2HZ LYS 56 -13.663 -6.367 2.834 427 3HZ LYS 56 3HZ LYS 56 -14.283 -5.739 4.275 428 H ALA 57 H ALA 57 -8.281 -1.911 -0.658 429 HA ALA 57 HA ALA 57 -10.562 -0.273 -1.354 430 1HB ALA 57 1HB ALA 57 -8.608 0.705 -0.255 431 2HB ALA 57 2HB ALA 57 -8.910 1.467 -1.818 432 3HB ALA 57 3HB ALA 57 -7.609 0.288 -1.646 433 H ASP 58 H ASP 58 -9.194 -2.731 -3.024 434 HA ASP 58 HA ASP 58 -8.812 -1.505 -5.601 435 1HB ASP 58 2HB ASP 58 -7.604 -3.555 -4.875 436 2HB ASP 58 1HB ASP 58 -9.129 -4.436 -4.904 437 H ALA 59 H ALA 59 -11.442 -3.234 -4.009 438 HA ALA 59 HA ALA 59 -13.045 -3.432 -6.407 439 1HB ALA 59 1HB ALA 59 -14.756 -4.382 -4.918 440 2HB ALA 59 2HB ALA 59 -13.748 -3.994 -3.523 441 3HB ALA 59 3HB ALA 59 -13.191 -5.170 -4.713 442 H LEU 60 H LEU 60 -12.465 -0.812 -6.225 443 HA LEU 60 HA LEU 60 -14.459 0.686 -4.796 444 1HB LEU 60 2HB LEU 60 -13.512 2.628 -6.115 445 2HB LEU 60 1HB LEU 60 -12.402 1.787 -5.057 446 HG LEU 60 HG LEU 60 -11.597 0.515 -7.128 447 1HD1 LEU 60 1HD1 LEU 60 -13.436 1.010 -8.636 448 2HD1 LEU 60 2HD1 LEU 60 -11.923 1.640 -9.288 449 3HD1 LEU 60 3HD1 LEU 60 -13.084 2.737 -8.537 450 1HD2 LEU 60 1HD2 LEU 60 -10.076 2.294 -7.777 451 2HD2 LEU 60 2HD2 LEU 60 -10.315 2.303 -6.030 452 3HD2 LEU 60 3HD2 LEU 60 -11.131 3.500 -7.037 453 H GLU 61 H GLU 61 -16.063 2.067 -5.754 454 HA GLU 61 HA GLU 61 -17.932 2.409 -7.004 455 1HB GLU 61 2HB GLU 61 -16.018 1.810 -9.272 456 2HB GLU 61 1HB GLU 61 -17.578 2.605 -9.443 457 1HG GLU 61 2HG GLU 61 -16.732 4.403 -7.915 458 2HG GLU 61 1HG GLU 61 -15.145 3.640 -7.999 459 H HIS 62 H HIS 62 -17.654 -0.258 -5.999 460 HA HIS 62 HA HIS 62 -18.378 -2.155 -8.039 461 1HB HIS 62 2HB HIS 62 -17.104 -2.697 -5.937 462 2HB HIS 62 1HB HIS 62 -18.586 -2.443 -5.027 463 HD1 HIS 62 HD1 HIS 62 -16.992 -4.823 -7.466 464 HD2 HIS 62 HD2 HIS 62 -20.380 -4.570 -5.075 465 HE1 HIS 62 HE1 HIS 62 -18.009 -7.114 -7.494 466 HE2 HIS 62 HE2 HIS 62 -20.109 -6.910 -6.131 467 H HIS 63 H HIS 63 -20.128 0.329 -7.123 468 HA HIS 63 HA HIS 63 -22.326 0.889 -7.287 469 1HB HIS 63 2HB HIS 63 -22.238 -0.628 -9.265 470 2HB HIS 63 1HB HIS 63 -22.727 -1.965 -8.231 471 HD1 HIS 63 HD1 HIS 63 -25.089 -2.498 -8.707 472 HD2 HIS 63 HD2 HIS 63 -24.403 1.597 -8.807 473 HE1 HIS 63 HE1 HIS 63 -27.311 -1.454 -9.202 474 HE2 HIS 63 HE2 HIS 63 -26.827 0.994 -9.457 475 H HIS 64 H HIS 64 -21.167 -0.594 -4.864 476 HA HIS 64 HA HIS 64 -23.626 -1.673 -3.668 477 1HB HIS 64 2HB HIS 64 -21.491 -2.978 -3.537 478 2HB HIS 64 1HB HIS 64 -20.800 -1.684 -2.567 479 HD1 HIS 64 HD1 HIS 64 -23.093 -4.603 -2.385 480 HD2 HIS 64 HD2 HIS 64 -21.781 -1.534 0.090 481 HE1 HIS 64 HE1 HIS 64 -23.804 -5.250 -0.070 482 HE2 HIS 64 HE2 HIS 64 -23.129 -3.316 1.383 483 H HIS 65 H HIS 65 -24.833 -0.453 -2.330 484 HA HIS 65 HA HIS 65 -23.961 2.182 -1.546 485 1HB HIS 65 2HB HIS 65 -26.519 0.639 -1.131 486 2HB HIS 65 1HB HIS 65 -26.252 2.199 -0.360 487 HD1 HIS 65 HD1 HIS 65 -28.206 1.171 -2.882 488 HD2 HIS 65 HD2 HIS 65 -25.067 3.885 -2.870 489 HE1 HIS 65 HE1 HIS 65 -28.617 2.672 -4.845 490 HE2 HIS 65 HE2 HIS 65 -26.817 4.419 -4.692 491 H HIS 66 H HIS 66 -24.481 2.934 0.736 492 HA HIS 66 HA HIS 66 -23.959 0.987 2.851 493 1HB HIS 66 2HB HIS 66 -22.084 2.262 3.781 494 2HB HIS 66 1HB HIS 66 -21.710 1.747 2.140 495 HD1 HIS 66 HD1 HIS 66 -22.404 4.790 4.194 496 HD2 HIS 66 HD2 HIS 66 -21.451 3.837 0.263 497 HE1 HIS 66 HE1 HIS 66 -21.797 6.968 3.105 498 HE2 HIS 66 HE2 HIS 66 -21.098 6.351 0.772 499 H HIS 67 H HIS 67 -26.077 2.950 1.887 500 HA HIS 67 HA HIS 67 -26.268 4.776 4.186 501 1HB HIS 67 2HB HIS 67 -26.488 5.702 1.871 502 2HB HIS 67 1HB HIS 67 -27.930 4.718 1.648 503 HD1 HIS 67 HD1 HIS 67 -26.726 7.881 3.117 504 HD2 HIS 67 HD2 HIS 67 -30.198 5.602 3.172 505 HE1 HIS 67 HE1 HIS 67 -28.505 9.391 4.028 506 HE2 HIS 67 HE2 HIS 67 -30.567 7.963 4.160 Start of MODEL 17 1 1H MET 1 1H MET 1 -12.165 16.718 -16.599 2 2H MET 1 2H MET 1 -11.799 15.098 -16.892 3 3H MET 1 3H MET 1 -11.711 16.223 -18.153 4 HA MET 1 HA MET 1 -9.511 15.658 -17.387 5 1HB MET 1 2HB MET 1 -10.348 18.454 -16.568 6 2HB MET 1 1HB MET 1 -8.698 17.939 -16.901 7 1HG MET 1 2HG MET 1 -10.977 18.061 -18.867 8 2HG MET 1 1HG MET 1 -9.583 19.139 -18.789 9 1HE MET 1 1HE MET 1 -10.464 17.731 -21.463 10 2HE MET 1 2HE MET 1 -8.914 17.171 -22.091 11 3HE MET 1 3HE MET 1 -9.041 18.762 -21.340 12 H THR 2 H THR 2 -8.158 15.085 -15.757 13 HA THR 2 HA THR 2 -9.173 14.778 -13.097 14 HB THR 2 HB THR 2 -6.776 14.070 -12.569 15 HG1 THR 2 HG1 THR 2 -6.013 13.600 -15.079 16 1HG2 THR 2 1HG2 THR 2 -8.510 12.431 -13.107 17 2HG2 THR 2 2HG2 THR 2 -6.962 11.946 -13.800 18 3HG2 THR 2 3HG2 THR 2 -8.206 12.655 -14.830 19 H ILE 3 H ILE 3 -8.101 15.579 -11.146 20 HA ILE 3 HA ILE 3 -7.672 18.411 -11.184 21 HB ILE 3 HB ILE 3 -7.128 16.472 -8.915 22 1HG1 ILE 3 2HG1 ILE 3 -9.675 17.975 -9.593 23 2HG1 ILE 3 1HG1 ILE 3 -9.436 16.241 -9.764 24 1HG2 ILE 3 1HG2 ILE 3 -7.692 19.442 -8.893 25 2HG2 ILE 3 2HG2 ILE 3 -6.141 18.675 -8.548 26 3HG2 ILE 3 3HG2 ILE 3 -7.510 18.425 -7.465 27 1HD1 ILE 3 1HD1 ILE 3 -10.715 16.782 -7.770 28 2HD1 ILE 3 2HD1 ILE 3 -9.386 17.775 -7.172 29 3HD1 ILE 3 3HD1 ILE 3 -9.174 16.031 -7.350 30 H GLN 4 H GLN 4 -5.686 15.808 -11.844 31 HA GLN 4 HA GLN 4 -3.531 15.636 -12.491 32 1HB GLN 4 2HB GLN 4 -3.383 18.614 -11.965 33 2HB GLN 4 1HB GLN 4 -2.133 17.669 -12.762 34 1HG GLN 4 2HG GLN 4 -3.723 17.118 -14.559 35 2HG GLN 4 1HG GLN 4 -4.941 18.116 -13.769 36 1HE2 GLN 4 1HE2 GLN 4 -2.979 20.135 -12.955 37 2HE2 GLN 4 2HE2 GLN 4 -2.584 21.011 -14.389 38 H ALA 5 H ALA 5 -4.447 15.935 -9.466 39 HA ALA 5 HA ALA 5 -1.697 15.659 -8.420 40 1HB ALA 5 1HB ALA 5 -2.375 16.700 -6.327 41 2HB ALA 5 2HB ALA 5 -4.005 16.944 -6.956 42 3HB ALA 5 3HB ALA 5 -2.642 17.797 -7.680 43 HA PRO 6 HA PRO 6 -3.964 11.894 -7.082 44 1HB PRO 6 2HB PRO 6 -2.869 10.071 -8.719 45 2HB PRO 6 1HB PRO 6 -4.172 11.135 -9.263 46 1HG PRO 6 2HG PRO 6 -1.295 11.186 -9.951 47 2HG PRO 6 1HG PRO 6 -2.678 11.815 -10.856 48 1HD PRO 6 2HD PRO 6 -0.865 13.260 -9.128 49 2HD PRO 6 1HD PRO 6 -2.219 13.899 -10.083 50 H GLU 7 H GLU 7 -2.803 12.065 -5.076 51 HA GLU 7 HA GLU 7 -0.098 11.047 -4.939 52 1HB GLU 7 2HB GLU 7 -0.410 11.391 -2.433 53 2HB GLU 7 1HB GLU 7 -0.489 12.825 -3.441 54 1HG GLU 7 2HG GLU 7 -2.195 12.982 -1.796 55 2HG GLU 7 1HG GLU 7 -2.964 12.700 -3.352 56 H THR 8 H THR 8 -2.787 9.528 -5.426 57 HA THR 8 HA THR 8 -2.459 7.305 -3.560 58 HB THR 8 HB THR 8 -4.466 7.765 -5.785 59 HG1 THR 8 HG1 THR 8 -4.591 8.982 -3.718 60 1HG2 THR 8 1HG2 THR 8 -4.088 5.364 -5.557 61 2HG2 THR 8 2HG2 THR 8 -5.661 5.795 -4.886 62 3HG2 THR 8 3HG2 THR 8 -4.301 5.478 -3.810 63 H LYS 9 H LYS 9 -0.977 5.812 -3.982 64 HA LYS 9 HA LYS 9 0.023 5.500 -6.730 65 1HB LYS 9 2HB LYS 9 1.543 6.159 -4.793 66 2HB LYS 9 1HB LYS 9 1.308 4.537 -4.164 67 1HG LYS 9 2HG LYS 9 3.376 4.552 -5.332 68 2HG LYS 9 1HG LYS 9 2.227 3.654 -6.323 69 1HD LYS 9 2HD LYS 9 1.969 5.465 -7.839 70 2HD LYS 9 1HD LYS 9 2.784 6.588 -6.749 71 1HE LYS 9 2HE LYS 9 4.881 5.300 -7.054 72 2HE LYS 9 1HE LYS 9 4.045 4.258 -8.205 73 1HZ LYS 9 1HZ LYS 9 5.341 6.021 -9.281 74 2HZ LYS 9 2HZ LYS 9 4.387 7.191 -8.522 75 3HZ LYS 9 3HZ LYS 9 3.693 6.134 -9.646 76 H ILE 10 H ILE 10 -0.939 3.841 -7.786 77 HA ILE 10 HA ILE 10 -1.980 1.529 -6.398 78 HB ILE 10 HB ILE 10 -1.727 1.997 -9.383 79 1HG1 ILE 10 2HG1 ILE 10 -4.098 2.483 -7.550 80 2HG1 ILE 10 1HG1 ILE 10 -3.083 3.737 -8.250 81 1HG2 ILE 10 1HG2 ILE 10 -3.419 0.023 -7.833 82 2HG2 ILE 10 2HG2 ILE 10 -2.015 -0.360 -8.830 83 3HG2 ILE 10 3HG2 ILE 10 -3.477 0.277 -9.580 84 1HD1 ILE 10 1HD1 ILE 10 -4.812 1.812 -9.787 85 2HD1 ILE 10 2HD1 ILE 10 -3.798 3.076 -10.485 86 3HD1 ILE 10 3HD1 ILE 10 -5.171 3.509 -9.465 87 H VAL 11 H VAL 11 -0.318 0.381 -5.493 88 HA VAL 11 HA VAL 11 2.012 -0.345 -7.124 89 HB VAL 11 HB VAL 11 1.688 -0.957 -4.187 90 1HG1 VAL 11 1HG1 VAL 11 3.544 -2.017 -5.458 91 2HG1 VAL 11 2HG1 VAL 11 4.102 -0.963 -4.160 92 3HG1 VAL 11 3HG1 VAL 11 4.162 -0.410 -5.835 93 1HG2 VAL 11 1HG2 VAL 11 1.240 1.425 -4.432 94 2HG2 VAL 11 2HG2 VAL 11 2.712 1.623 -5.383 95 3HG2 VAL 11 3HG2 VAL 11 2.816 1.173 -3.681 96 H ASP 12 H ASP 12 2.816 -2.541 -7.109 97 HA ASP 12 HA ASP 12 0.653 -4.515 -7.210 98 1HB ASP 12 2HB ASP 12 2.051 -4.197 -9.207 99 2HB ASP 12 1HB ASP 12 3.489 -4.606 -8.278 100 H LYS 13 H LYS 13 2.880 -3.563 -4.951 101 HA LYS 13 HA LYS 13 2.960 -6.217 -3.688 102 1HB LYS 13 2HB LYS 13 5.343 -4.373 -4.019 103 2HB LYS 13 1HB LYS 13 5.329 -5.819 -3.017 104 1HG LYS 13 2HG LYS 13 5.007 -7.216 -4.968 105 2HG LYS 13 1HG LYS 13 4.881 -5.792 -6.003 106 1HD LYS 13 2HD LYS 13 7.325 -6.598 -4.413 107 2HD LYS 13 1HD LYS 13 7.103 -6.842 -6.146 108 1HE LYS 13 2HE LYS 13 6.923 -4.400 -6.443 109 2HE LYS 13 1HE LYS 13 7.195 -4.178 -4.716 110 1HZ LYS 13 1HZ LYS 13 9.372 -5.174 -4.955 111 2HZ LYS 13 2HZ LYS 13 9.216 -3.860 -6.007 112 3HZ LYS 13 3HZ LYS 13 9.104 -5.438 -6.604 113 H SER 14 H SER 14 3.166 -6.183 -1.390 114 HA SER 14 HA SER 14 2.067 -3.837 -0.110 115 1HB SER 14 2HB SER 14 2.176 -5.202 1.955 116 2HB SER 14 1HB SER 14 1.384 -6.057 0.641 117 HG SER 14 HG SER 14 2.770 -7.525 1.370 118 H ARG 15 H ARG 15 5.171 -5.529 -0.097 119 HA ARG 15 HA ARG 15 6.446 -3.708 1.723 120 1HB ARG 15 2HB ARG 15 7.454 -5.879 -0.116 121 2HB ARG 15 1HB ARG 15 8.554 -4.868 0.811 122 1HG ARG 15 2HG ARG 15 7.774 -5.702 2.869 123 2HG ARG 15 1HG ARG 15 6.332 -6.403 2.130 124 1HD ARG 15 2HD ARG 15 9.107 -7.328 1.412 125 2HD ARG 15 1HD ARG 15 8.218 -8.004 2.781 126 HE ARG 15 HE ARG 15 6.571 -8.104 0.516 127 1HH1 ARG 15 1HH1 ARG 15 9.512 -9.512 1.631 128 2HH1 ARG 15 2HH1 ARG 15 9.208 -11.027 0.862 129 1HH2 ARG 15 1HH2 ARG 15 6.169 -10.056 -0.442 130 2HH2 ARG 15 2HH2 ARG 15 7.332 -11.330 -0.315 131 H VAL 16 H VAL 16 6.310 -1.629 0.999 132 HA VAL 16 HA VAL 16 7.427 -1.008 -1.667 133 HB VAL 16 HB VAL 16 5.563 0.698 0.005 134 1HG1 VAL 16 1HG1 VAL 16 6.981 2.038 -1.435 135 2HG1 VAL 16 2HG1 VAL 16 5.336 2.028 -2.068 136 3HG1 VAL 16 3HG1 VAL 16 6.578 1.028 -2.823 137 1HG2 VAL 16 1HG2 VAL 16 3.828 0.109 -1.625 138 2HG2 VAL 16 2HG2 VAL 16 4.433 -1.323 -0.794 139 3HG2 VAL 16 3HG2 VAL 16 4.957 -0.976 -2.440 140 H ALA 17 H ALA 17 9.099 0.418 -1.857 141 HA ALA 17 HA ALA 17 10.408 1.261 0.631 142 1HB ALA 17 1HB ALA 17 12.408 1.576 -0.743 143 2HB ALA 17 2HB ALA 17 11.485 1.166 -2.189 144 3HB ALA 17 3HB ALA 17 11.748 -0.048 -0.938 145 H CYS 18 H CYS 18 10.070 3.287 1.308 146 HA CYS 18 HA CYS 18 9.079 5.405 -0.300 147 1HB CYS 18 2HB CYS 18 8.686 5.553 2.036 148 2HB CYS 18 1HB CYS 18 10.391 5.343 2.416 149 HG CYS 18 HG CYS 18 8.771 8.136 1.362 150 H ASP 19 H ASP 19 10.109 6.675 -1.706 151 HA ASP 19 HA ASP 19 13.042 6.688 -1.754 152 1HB ASP 19 2HB ASP 19 11.850 6.080 -3.831 153 2HB ASP 19 1HB ASP 19 11.044 7.645 -3.821 154 H GLY 20 H GLY 20 10.650 9.189 -2.662 155 1HA GLY 20 2HA GLY 20 10.896 10.997 -0.660 156 2HA GLY 20 1HA GLY 20 12.366 11.262 -1.583 157 H GLY 21 H GLY 21 10.948 13.430 -1.464 158 1HA GLY 21 2HA GLY 21 9.217 13.634 -3.825 159 2HA GLY 21 1HA GLY 21 9.592 14.925 -2.689 160 H GLU 22 H GLU 22 11.320 16.273 -3.087 161 HA GLU 22 HA GLU 22 12.831 15.952 -5.558 162 1HB GLU 22 2HB GLU 22 13.189 18.039 -3.390 163 2HB GLU 22 1HB GLU 22 13.812 18.108 -5.032 164 1HG GLU 22 2HG GLU 22 11.514 18.262 -5.884 165 2HG GLU 22 1HG GLU 22 10.907 18.224 -4.228 166 H GLY 23 H GLY 23 15.278 16.075 -5.464 167 1HA GLY 23 2HA GLY 23 16.589 14.217 -3.948 168 2HA GLY 23 1HA GLY 23 17.362 15.680 -4.531 169 H ALA 24 H ALA 24 16.295 17.663 -3.054 170 HA ALA 24 HA ALA 24 17.549 17.457 -0.534 171 1HB ALA 24 1HB ALA 24 15.503 19.489 -1.425 172 2HB ALA 24 2HB ALA 24 17.234 19.575 -1.751 173 3HB ALA 24 3HB ALA 24 16.643 19.664 -0.092 174 H LEU 25 H LEU 25 14.452 16.436 -1.529 175 HA LEU 25 HA LEU 25 13.534 16.146 1.267 176 1HB LEU 25 2HB LEU 25 11.940 16.054 -1.309 177 2HB LEU 25 1HB LEU 25 11.276 15.835 0.298 178 HG LEU 25 HG LEU 25 12.543 18.380 -0.739 179 1HD1 LEU 25 1HD1 LEU 25 10.400 17.950 -1.798 180 2HD1 LEU 25 2HD1 LEU 25 10.259 19.283 -0.652 181 3HD1 LEU 25 3HD1 LEU 25 9.649 17.684 -0.224 182 1HD2 LEU 25 1HD2 LEU 25 11.186 17.785 1.895 183 2HD2 LEU 25 2HD2 LEU 25 11.678 19.384 1.340 184 3HD2 LEU 25 3HD2 LEU 25 12.896 18.150 1.652 185 H GLY 26 H GLY 26 15.413 14.466 -0.459 186 1HA GLY 26 2HA GLY 26 14.027 12.024 -1.055 187 2HA GLY 26 1HA GLY 26 15.763 12.279 -1.101 188 H HIS 27 H HIS 27 13.479 10.471 0.290 189 HA HIS 27 HA HIS 27 14.666 10.306 2.957 190 1HB HIS 27 2HB HIS 27 12.349 8.728 1.795 191 2HB HIS 27 1HB HIS 27 12.804 8.840 3.495 192 HD1 HIS 27 HD1 HIS 27 10.369 10.162 1.287 193 HD2 HIS 27 HD2 HIS 27 12.758 11.808 4.273 194 HE1 HIS 27 HE1 HIS 27 9.289 12.353 1.888 195 HE2 HIS 27 HE2 HIS 27 10.816 13.382 3.604 196 HA PRO 28 HA PRO 28 17.497 7.375 1.244 197 1HB PRO 28 2HB PRO 28 18.888 6.749 3.471 198 2HB PRO 28 1HB PRO 28 18.976 8.344 2.716 199 1HG PRO 28 2HG PRO 28 17.354 7.463 5.083 200 2HG PRO 28 1HG PRO 28 18.337 8.927 4.887 201 1HD PRO 28 2HD PRO 28 15.637 8.907 4.568 202 2HD PRO 28 1HD PRO 28 16.704 10.014 3.680 203 H ARG 29 H ARG 29 15.017 6.061 1.523 204 HA ARG 29 HA ARG 29 14.354 4.004 1.119 205 1HB ARG 29 2HB ARG 29 16.482 3.461 0.219 206 2HB ARG 29 1HB ARG 29 17.204 3.318 1.810 207 1HG ARG 29 2HG ARG 29 14.981 1.490 0.994 208 2HG ARG 29 1HG ARG 29 16.631 1.192 0.460 209 1HD ARG 29 2HD ARG 29 17.199 1.531 2.979 210 2HD ARG 29 1HD ARG 29 15.493 1.182 3.213 211 HE ARG 29 HE ARG 29 16.826 -0.772 1.585 212 1HH1 ARG 29 1HH1 ARG 29 16.144 0.171 4.824 213 2HH1 ARG 29 2HH1 ARG 29 16.372 -1.421 5.454 214 1HH2 ARG 29 1HH2 ARG 29 17.149 -2.795 2.396 215 2HH2 ARG 29 2HH2 ARG 29 16.937 -3.089 4.090 216 H VAL 30 H VAL 30 12.835 3.985 2.543 217 HA VAL 30 HA VAL 30 13.267 2.208 4.852 218 HB VAL 30 HB VAL 30 11.474 3.378 6.128 219 1HG1 VAL 30 1HG1 VAL 30 13.822 3.817 6.638 220 2HG1 VAL 30 2HG1 VAL 30 12.852 5.272 6.872 221 3HG1 VAL 30 3HG1 VAL 30 13.860 5.104 5.432 222 1HG2 VAL 30 1HG2 VAL 30 10.813 5.654 5.498 223 2HG2 VAL 30 2HG2 VAL 30 10.346 4.494 4.255 224 3HG2 VAL 30 3HG2 VAL 30 11.757 5.526 4.012 225 H TRP 31 H TRP 31 11.609 0.676 5.203 226 HA TRP 31 HA TRP 31 9.940 0.305 2.796 227 1HB TRP 31 2HB TRP 31 11.223 -1.707 4.648 228 2HB TRP 31 1HB TRP 31 10.041 -2.146 3.418 229 HD1 TRP 31 HD1 TRP 31 13.610 -0.688 3.717 230 HE1 TRP 31 HE1 TRP 31 14.845 -1.124 1.499 231 HE3 TRP 31 HE3 TRP 31 9.743 -2.656 1.009 232 HZ2 TRP 31 HZ2 TRP 31 14.256 -2.175 -1.052 233 HZ3 TRP 31 HZ3 TRP 31 10.163 -3.352 -1.313 234 HH2 TRP 31 HH2 TRP 31 12.374 -3.115 -2.321 235 H LEU 32 H LEU 32 7.828 0.395 2.970 236 HA LEU 32 HA LEU 32 6.552 0.082 5.605 237 1HB LEU 32 2HB LEU 32 5.508 1.340 3.055 238 2HB LEU 32 1HB LEU 32 4.589 1.186 4.538 239 HG LEU 32 HG LEU 32 6.358 2.626 5.661 240 1HD1 LEU 32 1HD1 LEU 32 7.723 4.061 4.209 241 2HD1 LEU 32 2HD1 LEU 32 7.194 3.138 2.802 242 3HD1 LEU 32 3HD1 LEU 32 8.162 2.361 4.054 243 1HD2 LEU 32 1HD2 LEU 32 4.725 3.822 3.415 244 2HD2 LEU 32 2HD2 LEU 32 5.441 4.730 4.748 245 3HD2 LEU 32 3HD2 LEU 32 4.190 3.531 5.073 246 H GLN 33 H GLN 33 4.474 -1.076 5.687 247 HA GLN 33 HA GLN 33 4.287 -3.233 3.671 248 1HB GLN 33 2HB GLN 33 5.251 -4.222 5.613 249 2HB GLN 33 1HB GLN 33 4.115 -3.415 6.683 250 1HG GLN 33 2HG GLN 33 3.667 -5.819 6.430 251 2HG GLN 33 1HG GLN 33 2.315 -4.817 5.917 252 1HE2 GLN 33 1HE2 GLN 33 5.157 -5.283 3.926 253 2HE2 GLN 33 2HE2 GLN 33 4.373 -6.226 2.715 254 H ILE 34 H ILE 34 2.510 -2.868 2.545 255 HA ILE 34 HA ILE 34 0.199 -1.518 3.515 256 HB ILE 34 HB ILE 34 0.477 -3.270 1.061 257 1HG1 ILE 34 2HG1 ILE 34 0.760 -0.259 1.318 258 2HG1 ILE 34 1HG1 ILE 34 2.096 -1.387 1.110 259 1HG2 ILE 34 1HG2 ILE 34 -1.457 -2.003 0.206 260 2HG2 ILE 34 2HG2 ILE 34 -1.591 -1.186 1.765 261 3HG2 ILE 34 3HG2 ILE 34 -1.846 -2.928 1.657 262 1HD1 ILE 34 1HD1 ILE 34 -0.123 -0.881 -0.862 263 2HD1 ILE 34 2HD1 ILE 34 1.204 -2.024 -1.077 264 3HD1 ILE 34 3HD1 ILE 34 1.536 -0.295 -0.979 265 HA PRO 35 HA PRO 35 -1.538 -5.262 5.412 266 1HB PRO 35 2HB PRO 35 -3.425 -4.073 6.892 267 2HB PRO 35 1HB PRO 35 -1.711 -3.916 7.307 268 1HG PRO 35 2HG PRO 35 -3.483 -1.995 5.828 269 2HG PRO 35 1HG PRO 35 -2.346 -1.659 7.142 270 1HD PRO 35 2HD PRO 35 -1.750 -1.271 4.496 271 2HD PRO 35 1HD PRO 35 -0.522 -1.647 5.722 272 H GLU 36 H GLU 36 -3.280 -6.571 4.922 273 HA GLU 36 HA GLU 36 -4.820 -6.052 2.612 274 1HB GLU 36 2HB GLU 36 -5.337 -8.100 4.786 275 2HB GLU 36 1HB GLU 36 -6.069 -8.103 3.188 276 1HG GLU 36 2HG GLU 36 -4.338 -9.726 3.189 277 2HG GLU 36 1HG GLU 36 -3.784 -8.367 2.216 278 H ASP 37 H ASP 37 -5.407 -5.494 5.987 279 HA ASP 37 HA ASP 37 -8.177 -5.258 6.091 280 1HB ASP 37 2HB ASP 37 -6.131 -3.668 7.659 281 2HB ASP 37 1HB ASP 37 -7.810 -3.955 8.124 282 H THR 38 H THR 38 -5.760 -2.703 5.513 283 HA THR 38 HA THR 38 -7.862 -0.749 4.962 284 HB THR 38 HB THR 38 -6.076 0.902 4.844 285 HG1 THR 38 HG1 THR 38 -3.907 0.286 4.988 286 1HG2 THR 38 1HG2 THR 38 -5.138 0.699 7.102 287 2HG2 THR 38 2HG2 THR 38 -5.640 -0.991 7.162 288 3HG2 THR 38 3HG2 THR 38 -6.853 0.287 7.086 289 H GLY 39 H GLY 39 -5.066 -2.198 3.294 290 1HA GLY 39 2HA GLY 39 -5.028 -2.760 0.985 291 2HA GLY 39 1HA GLY 39 -6.346 -1.630 0.704 292 H TRP 40 H TRP 40 -4.173 -0.136 2.713 293 HA TRP 40 HA TRP 40 -2.345 0.843 0.699 294 1HB TRP 40 2HB TRP 40 -3.114 3.216 0.894 295 2HB TRP 40 1HB TRP 40 -4.275 2.161 0.098 296 HD1 TRP 40 HD1 TRP 40 -6.613 1.782 1.277 297 HE1 TRP 40 HE1 TRP 40 -7.793 2.939 3.246 298 HE3 TRP 40 HE3 TRP 40 -2.637 4.359 3.207 299 HZ2 TRP 40 HZ2 TRP 40 -7.129 4.702 5.343 300 HZ3 TRP 40 HZ3 TRP 40 -2.995 5.755 5.199 301 HH2 TRP 40 HH2 TRP 40 -5.199 5.922 6.246 302 H VAL 41 H VAL 41 -0.836 2.492 1.549 303 HA VAL 41 HA VAL 41 -0.817 2.828 4.464 304 HB VAL 41 HB VAL 41 0.610 0.852 4.000 305 1HG1 VAL 41 1HG1 VAL 41 2.747 1.114 2.829 306 2HG1 VAL 41 2HG1 VAL 41 2.318 2.774 2.414 307 3HG1 VAL 41 3HG1 VAL 41 1.380 1.433 1.757 308 1HG2 VAL 41 1HG2 VAL 41 2.107 3.293 4.964 309 2HG2 VAL 41 2HG2 VAL 41 2.588 1.620 5.255 310 3HG2 VAL 41 3HG2 VAL 41 1.084 2.237 5.939 311 H GLU 42 H GLU 42 -0.030 4.811 5.121 312 HA GLU 42 HA GLU 42 0.579 6.704 2.951 313 1HB GLU 42 2HB GLU 42 -0.037 8.465 4.519 314 2HB GLU 42 1HB GLU 42 -1.309 7.252 4.434 315 1HG GLU 42 2HG GLU 42 -0.637 6.310 6.540 316 2HG GLU 42 1HG GLU 42 0.781 7.355 6.604 317 H CYS 43 H CYS 43 2.381 8.047 2.947 318 HA CYS 43 HA CYS 43 4.508 7.434 4.884 319 1HB CYS 43 2HB CYS 43 4.567 9.035 2.317 320 2HB CYS 43 1HB CYS 43 5.960 8.775 3.364 321 HG CYS 43 HG CYS 43 4.720 5.845 2.722 322 HA PRO 44 HA PRO 44 3.111 11.047 7.112 323 1HB PRO 44 2HB PRO 44 4.873 10.952 9.159 324 2HB PRO 44 1HB PRO 44 3.557 9.783 8.988 325 1HG PRO 44 2HG PRO 44 6.447 9.499 8.224 326 2HG PRO 44 1HG PRO 44 5.404 8.349 9.083 327 1HD PRO 44 2HD PRO 44 5.934 8.141 6.426 328 2HD PRO 44 1HD PRO 44 4.395 7.616 7.139 329 H TYR 45 H TYR 45 5.367 11.260 4.947 330 HA TYR 45 HA TYR 45 6.530 13.767 5.991 331 1HB TYR 45 2HB TYR 45 7.642 12.033 3.770 332 2HB TYR 45 1HB TYR 45 8.389 13.474 4.450 333 HD1 TYR 45 HD1 TYR 45 9.247 13.412 6.809 334 HD2 TYR 45 HD2 TYR 45 7.917 9.904 4.792 335 HE1 TYR 45 HE1 TYR 45 10.453 12.021 8.437 336 HE2 TYR 45 HE2 TYR 45 9.126 8.506 6.413 337 HH TYR 45 HH TYR 45 10.396 9.741 9.321 338 H CYS 46 H CYS 46 6.475 12.714 2.615 339 HA CYS 46 HA CYS 46 4.353 14.519 1.839 340 1HB CYS 46 2HB CYS 46 7.246 15.244 1.361 341 2HB CYS 46 1HB CYS 46 5.963 15.853 0.324 342 HG CYS 46 HG CYS 46 4.692 17.326 2.270 343 H ASP 47 H ASP 47 5.419 11.693 1.479 344 HA ASP 47 HA ASP 47 6.225 11.525 -1.282 345 1HB ASP 47 2HB ASP 47 5.586 9.265 0.620 346 2HB ASP 47 1HB ASP 47 6.555 9.180 -0.848 347 H CYS 48 H CYS 48 3.936 9.162 0.006 348 HA CYS 48 HA CYS 48 1.712 10.087 -1.567 349 1HB CYS 48 2HB CYS 48 3.239 7.638 -2.499 350 2HB CYS 48 1HB CYS 48 1.644 8.098 -3.079 351 HG CYS 48 HG CYS 48 3.117 10.748 -3.721 352 H LYS 49 H LYS 49 -0.069 8.424 -1.625 353 HA LYS 49 HA LYS 49 -0.104 6.690 0.748 354 1HB LYS 49 2HB LYS 49 -2.012 8.279 0.382 355 2HB LYS 49 1HB LYS 49 -2.377 7.442 -1.121 356 1HG LYS 49 2HG LYS 49 -2.587 5.333 0.333 357 2HG LYS 49 1HG LYS 49 -2.648 6.446 1.698 358 1HD LYS 49 2HD LYS 49 -4.564 6.299 -0.633 359 2HD LYS 49 1HD LYS 49 -4.894 5.872 1.043 360 1HE LYS 49 2HE LYS 49 -5.855 7.952 0.932 361 2HE LYS 49 1HE LYS 49 -4.241 8.381 1.486 362 1HZ LYS 49 1HZ LYS 49 -3.632 9.010 -0.724 363 2HZ LYS 49 2HZ LYS 49 -5.094 9.775 -0.357 364 3HZ LYS 49 3HZ LYS 49 -5.085 8.422 -1.358 365 H TYR 50 H TYR 50 0.736 4.688 0.260 366 HA TYR 50 HA TYR 50 0.693 3.735 -2.474 367 1HB TYR 50 2HB TYR 50 1.888 2.566 0.046 368 2HB TYR 50 1HB TYR 50 2.058 1.850 -1.555 369 HD1 TYR 50 HD2 TYR 50 3.237 3.186 -3.357 370 HD2 TYR 50 HD1 TYR 50 3.324 4.334 0.742 371 HE1 TYR 50 HE2 TYR 50 5.192 4.605 -3.802 372 HE2 TYR 50 HE1 TYR 50 5.281 5.757 0.301 373 HH TYR 50 HH TYR 50 7.046 6.041 -1.255 374 H VAL 51 H VAL 51 -1.221 2.980 -3.129 375 HA VAL 51 HA VAL 51 -2.800 1.193 -1.432 376 HB VAL 51 HB VAL 51 -3.414 2.369 -4.157 377 1HG1 VAL 51 1HG1 VAL 51 -4.575 0.243 -3.847 378 2HG1 VAL 51 2HG1 VAL 51 -5.714 1.587 -3.782 379 3HG1 VAL 51 3HG1 VAL 51 -5.201 0.793 -2.292 380 1HG2 VAL 51 1HG2 VAL 51 -4.994 3.803 -2.939 381 2HG2 VAL 51 2HG2 VAL 51 -3.335 4.061 -2.400 382 3HG2 VAL 51 3HG2 VAL 51 -4.446 3.112 -1.413 383 H LEU 52 H LEU 52 -2.631 -0.961 -1.584 384 HA LEU 52 HA LEU 52 -1.167 -2.252 -3.710 385 1HB LEU 52 2HB LEU 52 -0.986 -3.128 -1.468 386 2HB LEU 52 1HB LEU 52 -2.723 -3.344 -1.359 387 HG LEU 52 HG LEU 52 -2.626 -5.108 -3.071 388 1HD1 LEU 52 1HD1 LEU 52 0.361 -4.657 -2.984 389 2HD1 LEU 52 2HD1 LEU 52 -0.710 -4.333 -4.349 390 3HD1 LEU 52 3HD1 LEU 52 -0.450 -5.991 -3.805 391 1HD2 LEU 52 1HD2 LEU 52 -0.702 -5.539 -0.779 392 2HD2 LEU 52 2HD2 LEU 52 -1.490 -6.806 -1.721 393 3HD2 LEU 52 3HD2 LEU 52 -2.455 -5.724 -0.718 394 H LYS 53 H LYS 53 -2.005 -2.849 -5.617 395 HA LYS 53 HA LYS 53 -4.748 -2.563 -6.220 396 1HB LYS 53 2HB LYS 53 -2.961 -2.304 -7.903 397 2HB LYS 53 1HB LYS 53 -2.646 -4.036 -7.828 398 1HG LYS 53 2HG LYS 53 -4.738 -4.565 -8.782 399 2HG LYS 53 1HG LYS 53 -5.356 -2.935 -8.527 400 1HD LYS 53 2HD LYS 53 -3.606 -2.131 -10.162 401 2HD LYS 53 1HD LYS 53 -3.286 -3.831 -10.532 402 1HE LYS 53 2HE LYS 53 -4.876 -2.794 -12.122 403 2HE LYS 53 1HE LYS 53 -5.583 -4.148 -11.240 404 1HZ LYS 53 1HZ LYS 53 -7.147 -2.360 -11.296 405 2HZ LYS 53 2HZ LYS 53 -6.012 -1.259 -10.706 406 3HZ LYS 53 3HZ LYS 53 -6.584 -2.495 -9.707 407 H GLY 54 H GLY 54 -6.350 -4.094 -6.747 408 1HA GLY 54 2HA GLY 54 -7.428 -6.161 -6.642 409 2HA GLY 54 1HA GLY 54 -5.931 -6.895 -6.088 410 H SER 55 H SER 55 -6.911 -4.073 -4.421 411 HA SER 55 HA SER 55 -7.935 -5.688 -2.163 412 1HB SER 55 2HB SER 55 -6.373 -3.089 -2.010 413 2HB SER 55 1HB SER 55 -6.920 -4.057 -0.643 414 HG SER 55 HG SER 55 -4.739 -4.375 -2.269 415 H LYS 56 H LYS 56 -9.217 -4.220 -0.564 416 HA LYS 56 HA LYS 56 -11.553 -3.374 -1.824 417 1HB LYS 56 2HB LYS 56 -12.221 -2.438 0.346 418 2HB LYS 56 1HB LYS 56 -11.493 -4.028 0.524 419 1HG LYS 56 2HG LYS 56 -9.418 -3.041 1.291 420 2HG LYS 56 1HG LYS 56 -10.052 -1.420 1.005 421 1HD LYS 56 2HD LYS 56 -10.173 -1.956 3.367 422 2HD LYS 56 1HD LYS 56 -11.799 -1.830 2.695 423 1HE LYS 56 2HE LYS 56 -11.871 -4.300 2.510 424 2HE LYS 56 1HE LYS 56 -10.282 -4.377 3.273 425 1HZ LYS 56 1HZ LYS 56 -11.226 -3.303 5.229 426 2HZ LYS 56 2HZ LYS 56 -12.033 -4.747 4.881 427 3HZ LYS 56 3HZ LYS 56 -12.749 -3.266 4.496 428 H ALA 57 H ALA 57 -8.685 -1.515 -1.056 429 HA ALA 57 HA ALA 57 -9.868 1.060 -1.491 430 1HB ALA 57 1HB ALA 57 -7.897 0.741 -0.057 431 2HB ALA 57 2HB ALA 57 -7.603 1.921 -1.334 432 3HB ALA 57 3HB ALA 57 -6.949 0.290 -1.474 433 H ASP 58 H ASP 58 -8.381 -1.331 -3.554 434 HA ASP 58 HA ASP 58 -7.903 0.463 -5.760 435 1HB ASP 58 2HB ASP 58 -6.507 -1.531 -5.457 436 2HB ASP 58 1HB ASP 58 -7.917 -2.569 -5.631 437 H ALA 59 H ALA 59 -10.131 1.341 -5.636 438 HA ALA 59 HA ALA 59 -11.817 0.062 -7.633 439 1HB ALA 59 1HB ALA 59 -13.832 0.048 -6.271 440 2HB ALA 59 2HB ALA 59 -12.922 0.656 -4.887 441 3HB ALA 59 3HB ALA 59 -12.582 -0.951 -5.530 442 H LEU 60 H LEU 60 -10.806 2.894 -5.937 443 HA LEU 60 HA LEU 60 -12.896 4.663 -6.528 444 1HB LEU 60 2HB LEU 60 -9.949 5.154 -6.101 445 2HB LEU 60 1HB LEU 60 -11.097 6.455 -6.340 446 HG LEU 60 HG LEU 60 -12.328 5.658 -4.302 447 1HD1 LEU 60 1HD1 LEU 60 -9.913 3.898 -3.924 448 2HD1 LEU 60 2HD1 LEU 60 -11.557 3.355 -4.257 449 3HD1 LEU 60 3HD1 LEU 60 -11.191 4.175 -2.741 450 1HD2 LEU 60 1HD2 LEU 60 -9.444 6.456 -3.912 451 2HD2 LEU 60 2HD2 LEU 60 -10.718 6.582 -2.698 452 3HD2 LEU 60 3HD2 LEU 60 -10.810 7.545 -4.173 453 H GLU 61 H GLU 61 -9.718 4.812 -8.178 454 HA GLU 61 HA GLU 61 -11.072 5.855 -10.560 455 1HB GLU 61 2HB GLU 61 -8.116 5.721 -9.907 456 2HB GLU 61 1HB GLU 61 -8.827 6.545 -11.288 457 1HG GLU 61 2HG GLU 61 -9.314 7.260 -8.397 458 2HG GLU 61 1HG GLU 61 -8.174 8.074 -9.463 459 H HIS 62 H HIS 62 -11.586 4.465 -12.148 460 HA HIS 62 HA HIS 62 -9.701 2.646 -13.261 461 1HB HIS 62 2HB HIS 62 -10.836 0.524 -12.788 462 2HB HIS 62 1HB HIS 62 -10.315 1.292 -11.293 463 HD1 HIS 62 HD1 HIS 62 -12.921 -0.685 -12.242 464 HD2 HIS 62 HD2 HIS 62 -12.852 3.103 -10.534 465 HE1 HIS 62 HE1 HIS 62 -15.153 -0.408 -11.137 466 HE2 HIS 62 HE2 HIS 62 -14.994 1.786 -9.920 467 H HIS 63 H HIS 63 -10.186 2.283 -15.354 468 HA HIS 63 HA HIS 63 -12.985 2.317 -16.231 469 1HB HIS 63 2HB HIS 63 -12.252 3.647 -18.289 470 2HB HIS 63 1HB HIS 63 -12.410 4.536 -16.783 471 HD1 HIS 63 HD1 HIS 63 -10.527 6.086 -16.337 472 HD2 HIS 63 HD2 HIS 63 -9.366 2.901 -18.744 473 HE1 HIS 63 HE1 HIS 63 -8.143 6.547 -16.962 474 HE2 HIS 63 HE2 HIS 63 -7.543 4.730 -18.590 475 H HIS 64 H HIS 64 -12.860 1.802 -18.831 476 HA HIS 64 HA HIS 64 -12.395 -0.912 -18.946 477 1HB HIS 64 2HB HIS 64 -12.408 1.030 -21.265 478 2HB HIS 64 1HB HIS 64 -12.590 -0.715 -21.405 479 HD1 HIS 64 HD1 HIS 64 -14.651 1.934 -21.826 480 HD2 HIS 64 HD2 HIS 64 -14.880 -1.279 -19.202 481 HE1 HIS 64 HE1 HIS 64 -17.069 1.759 -21.188 482 HE2 HIS 64 HE2 HIS 64 -17.143 -0.063 -19.456 483 H HIS 65 H HIS 65 -10.561 -1.895 -18.554 484 HA HIS 65 HA HIS 65 -8.476 -2.717 -18.779 485 1HB HIS 65 2HB HIS 65 -8.389 -1.201 -21.402 486 2HB HIS 65 1HB HIS 65 -7.326 -2.525 -20.926 487 HD1 HIS 65 HD1 HIS 65 -10.369 -1.851 -22.732 488 HD2 HIS 65 HD2 HIS 65 -8.875 -5.047 -20.536 489 HE1 HIS 65 HE1 HIS 65 -11.741 -3.839 -23.418 490 HE2 HIS 65 HE2 HIS 65 -10.792 -5.772 -22.117 491 H HIS 66 H HIS 66 -7.564 0.215 -20.553 492 HA HIS 66 HA HIS 66 -6.325 1.378 -18.181 493 1HB HIS 66 2HB HIS 66 -4.723 0.337 -20.516 494 2HB HIS 66 1HB HIS 66 -4.107 1.595 -19.452 495 HD1 HIS 66 HD1 HIS 66 -3.818 0.897 -16.896 496 HD2 HIS 66 HD2 HIS 66 -4.383 -2.224 -19.580 497 HE1 HIS 66 HE1 HIS 66 -3.087 -1.172 -15.682 498 HE2 HIS 66 HE2 HIS 66 -3.399 -3.042 -17.331 499 H HIS 67 H HIS 67 -7.073 1.659 -21.623 500 HA HIS 67 HA HIS 67 -6.057 4.137 -22.250 501 1HB HIS 67 2HB HIS 67 -8.689 2.973 -23.178 502 2HB HIS 67 1HB HIS 67 -7.859 4.322 -23.945 503 HD1 HIS 67 HD1 HIS 67 -8.506 1.181 -24.895 504 HD2 HIS 67 HD2 HIS 67 -4.853 3.038 -24.189 505 HE1 HIS 67 HE1 HIS 67 -6.820 -0.128 -26.212 506 HE2 HIS 67 HE2 HIS 67 -4.641 1.073 -25.862 Start of MODEL 18 1 1H MET 1 1H MET 1 -14.533 23.395 -6.547 2 2H MET 1 2H MET 1 -13.927 22.957 -5.029 3 3H MET 1 3H MET 1 -15.364 22.276 -5.596 4 HA MET 1 HA MET 1 -14.232 21.115 -7.328 5 1HB MET 1 2HB MET 1 -11.784 21.212 -7.529 6 2HB MET 1 1HB MET 1 -12.503 22.797 -7.775 7 1HG MET 1 2HG MET 1 -11.884 23.461 -5.524 8 2HG MET 1 1HG MET 1 -11.222 21.857 -5.214 9 1HE MET 1 1HE MET 1 -9.424 24.879 -8.213 10 2HE MET 1 2HE MET 1 -10.857 25.193 -7.237 11 3HE MET 1 3HE MET 1 -10.920 24.007 -8.543 12 H THR 2 H THR 2 -12.400 19.319 -6.901 13 HA THR 2 HA THR 2 -12.908 18.114 -4.290 14 HB THR 2 HB THR 2 -11.382 16.276 -5.216 15 HG1 THR 2 HG1 THR 2 -11.521 16.671 -7.750 16 1HG2 THR 2 1HG2 THR 2 -13.836 16.095 -5.311 17 2HG2 THR 2 2HG2 THR 2 -13.088 15.382 -6.740 18 3HG2 THR 2 3HG2 THR 2 -13.843 16.973 -6.841 19 H ILE 3 H ILE 3 -10.812 17.037 -3.267 20 HA ILE 3 HA ILE 3 -8.831 19.005 -2.699 21 HB ILE 3 HB ILE 3 -7.570 17.164 -1.613 22 1HG1 ILE 3 2HG1 ILE 3 -9.803 15.384 -2.655 23 2HG1 ILE 3 1HG1 ILE 3 -8.139 15.366 -3.230 24 1HG2 ILE 3 1HG2 ILE 3 -9.325 18.315 -0.369 25 2HG2 ILE 3 2HG2 ILE 3 -9.252 16.615 0.098 26 3HG2 ILE 3 3HG2 ILE 3 -10.527 17.179 -0.984 27 1HD1 ILE 3 1HD1 ILE 3 -9.050 14.662 -0.442 28 2HD1 ILE 3 2HD1 ILE 3 -7.386 14.630 -1.024 29 3HD1 ILE 3 3HD1 ILE 3 -8.578 13.526 -1.705 30 H GLN 4 H GLN 4 -9.239 16.611 -5.135 31 HA GLN 4 HA GLN 4 -8.238 16.185 -7.095 32 1HB GLN 4 2HB GLN 4 -6.795 18.797 -6.596 33 2HB GLN 4 1HB GLN 4 -6.874 17.961 -8.141 34 1HG GLN 4 2HG GLN 4 -9.327 18.233 -8.128 35 2HG GLN 4 1HG GLN 4 -9.198 19.134 -6.622 36 1HE2 GLN 4 1HE2 GLN 4 -6.714 20.471 -7.514 37 2HE2 GLN 4 2HE2 GLN 4 -7.227 21.660 -8.656 38 H ALA 5 H ALA 5 -6.574 15.902 -4.312 39 HA ALA 5 HA ALA 5 -3.863 15.854 -4.966 40 1HB ALA 5 1HB ALA 5 -3.572 14.501 -2.945 41 2HB ALA 5 2HB ALA 5 -5.312 14.219 -2.884 42 3HB ALA 5 3HB ALA 5 -4.675 15.850 -2.673 43 HA PRO 6 HA PRO 6 -4.004 12.013 -7.388 44 1HB PRO 6 2HB PRO 6 -2.138 12.656 -9.167 45 2HB PRO 6 1HB PRO 6 -3.698 13.493 -9.181 46 1HG PRO 6 2HG PRO 6 -1.053 14.419 -8.128 47 2HG PRO 6 1HG PRO 6 -2.299 15.337 -8.993 48 1HD PRO 6 2HD PRO 6 -1.934 15.264 -6.202 49 2HD PRO 6 1HD PRO 6 -3.363 15.876 -7.052 50 H GLU 7 H GLU 7 -2.474 12.359 -4.856 51 HA GLU 7 HA GLU 7 0.128 11.159 -5.439 52 1HB GLU 7 2HB GLU 7 0.544 11.568 -2.982 53 2HB GLU 7 1HB GLU 7 0.256 13.006 -3.947 54 1HG GLU 7 2HG GLU 7 -2.114 12.976 -3.166 55 2HG GLU 7 1HG GLU 7 -1.684 11.652 -2.084 56 H THR 8 H THR 8 -2.476 9.710 -5.605 57 HA THR 8 HA THR 8 -2.154 7.577 -3.640 58 HB THR 8 HB THR 8 -4.098 7.879 -5.952 59 HG1 THR 8 HG1 THR 8 -5.595 8.193 -4.203 60 1HG2 THR 8 1HG2 THR 8 -3.943 5.726 -3.830 61 2HG2 THR 8 2HG2 THR 8 -3.695 5.508 -5.565 62 3HG2 THR 8 3HG2 THR 8 -5.289 5.948 -4.948 63 H LYS 9 H LYS 9 -0.827 5.887 -3.977 64 HA LYS 9 HA LYS 9 0.263 5.496 -6.694 65 1HB LYS 9 2HB LYS 9 1.858 6.287 -4.953 66 2HB LYS 9 1HB LYS 9 1.528 4.833 -4.023 67 1HG LYS 9 2HG LYS 9 3.582 4.499 -5.161 68 2HG LYS 9 1HG LYS 9 2.375 3.494 -5.969 69 1HD LYS 9 2HD LYS 9 2.146 5.163 -7.738 70 2HD LYS 9 1HD LYS 9 3.292 6.221 -6.909 71 1HE LYS 9 2HE LYS 9 5.019 4.442 -7.152 72 2HE LYS 9 1HE LYS 9 3.865 3.506 -8.101 73 1HZ LYS 9 1HZ LYS 9 3.811 5.253 -9.739 74 2HZ LYS 9 2HZ LYS 9 5.415 4.778 -9.477 75 3HZ LYS 9 3HZ LYS 9 4.842 6.216 -8.805 76 H ILE 10 H ILE 10 -0.758 3.791 -7.617 77 HA ILE 10 HA ILE 10 -1.639 1.526 -6.016 78 HB ILE 10 HB ILE 10 -1.870 1.974 -9.004 79 1HG1 ILE 10 2HG1 ILE 10 -3.888 2.397 -6.775 80 2HG1 ILE 10 1HG1 ILE 10 -3.093 3.667 -7.697 81 1HG2 ILE 10 1HG2 ILE 10 -1.983 -0.393 -8.440 82 2HG2 ILE 10 2HG2 ILE 10 -3.576 0.194 -8.920 83 3HG2 ILE 10 3HG2 ILE 10 -3.207 -0.063 -7.213 84 1HD1 ILE 10 1HD1 ILE 10 -5.362 3.319 -8.466 85 2HD1 ILE 10 2HD1 ILE 10 -5.014 1.624 -8.795 86 3HD1 ILE 10 3HD1 ILE 10 -4.211 2.886 -9.731 87 H VAL 11 H VAL 11 0.029 0.257 -5.384 88 HA VAL 11 HA VAL 11 2.023 -0.609 -7.383 89 HB VAL 11 HB VAL 11 3.395 -1.356 -5.481 90 1HG1 VAL 11 1HG1 VAL 11 3.685 0.924 -6.307 91 2HG1 VAL 11 2HG1 VAL 11 3.956 0.852 -4.568 92 3HG1 VAL 11 3HG1 VAL 11 2.442 1.502 -5.195 93 1HG2 VAL 11 1HG2 VAL 11 1.601 -1.937 -3.924 94 2HG2 VAL 11 2HG2 VAL 11 1.184 -0.232 -3.751 95 3HG2 VAL 11 3HG2 VAL 11 2.744 -0.821 -3.177 96 H ASP 12 H ASP 12 2.747 -2.918 -7.243 97 HA ASP 12 HA ASP 12 0.387 -4.639 -7.077 98 1HB ASP 12 2HB ASP 12 1.862 -4.586 -9.120 99 2HB ASP 12 1HB ASP 12 3.131 -5.328 -8.153 100 H LYS 13 H LYS 13 3.522 -4.235 -5.536 101 HA LYS 13 HA LYS 13 2.999 -6.596 -3.842 102 1HB LYS 13 2HB LYS 13 5.596 -5.139 -4.396 103 2HB LYS 13 1HB LYS 13 5.423 -6.505 -3.299 104 1HG LYS 13 2HG LYS 13 4.702 -7.914 -5.174 105 2HG LYS 13 1HG LYS 13 4.892 -6.544 -6.270 106 1HD LYS 13 2HD LYS 13 7.291 -6.450 -5.718 107 2HD LYS 13 1HD LYS 13 7.090 -7.837 -4.643 108 1HE LYS 13 2HE LYS 13 6.568 -7.831 -7.620 109 2HE LYS 13 1HE LYS 13 8.000 -8.490 -6.834 110 1HZ LYS 13 1HZ LYS 13 6.670 -10.135 -5.751 111 2HZ LYS 13 2HZ LYS 13 6.305 -10.174 -7.401 112 3HZ LYS 13 3HZ LYS 13 5.236 -9.438 -6.317 113 H SER 14 H SER 14 3.066 -6.455 -1.605 114 HA SER 14 HA SER 14 2.046 -4.072 -0.492 115 1HB SER 14 2HB SER 14 1.482 -6.220 0.477 116 2HB SER 14 1HB SER 14 3.164 -6.524 0.890 117 HG SER 14 HG SER 14 1.279 -5.146 2.257 118 H ARG 15 H ARG 15 5.342 -5.398 -0.431 119 HA ARG 15 HA ARG 15 6.319 -3.436 1.418 120 1HB ARG 15 2HB ARG 15 7.558 -5.579 -0.241 121 2HB ARG 15 1HB ARG 15 8.604 -4.271 0.294 122 1HG ARG 15 2HG ARG 15 7.988 -4.729 2.622 123 2HG ARG 15 1HG ARG 15 6.951 -6.051 2.084 124 1HD ARG 15 2HD ARG 15 8.849 -7.254 1.216 125 2HD ARG 15 1HD ARG 15 9.917 -5.894 1.551 126 HE ARG 15 HE ARG 15 9.823 -6.407 3.838 127 1HH1 ARG 15 1HH1 ARG 15 7.946 -8.611 1.961 128 2HH1 ARG 15 2HH1 ARG 15 7.897 -9.797 3.217 129 1HH2 ARG 15 1HH2 ARG 15 9.775 -7.954 5.427 130 2HH2 ARG 15 2HH2 ARG 15 8.916 -9.429 5.153 131 H VAL 16 H VAL 16 6.189 -1.354 0.863 132 HA VAL 16 HA VAL 16 7.105 -0.495 -1.799 133 HB VAL 16 HB VAL 16 5.745 1.143 0.362 134 1HG1 VAL 16 1HG1 VAL 16 6.306 1.775 -2.538 135 2HG1 VAL 16 2HG1 VAL 16 7.116 2.490 -1.143 136 3HG1 VAL 16 3HG1 VAL 16 5.400 2.791 -1.420 137 1HG2 VAL 16 1HG2 VAL 16 3.733 1.000 -1.063 138 2HG2 VAL 16 2HG2 VAL 16 4.232 -0.579 -0.452 139 3HG2 VAL 16 3HG2 VAL 16 4.577 -0.130 -2.123 140 H ALA 17 H ALA 17 9.280 -0.259 -1.820 141 HA ALA 17 HA ALA 17 10.762 0.680 0.474 142 1HB ALA 17 1HB ALA 17 11.701 -1.013 -1.031 143 2HB ALA 17 2HB ALA 17 12.727 0.419 -0.947 144 3HB ALA 17 3HB ALA 17 11.693 0.155 -2.353 145 H CYS 18 H CYS 18 10.379 2.795 0.965 146 HA CYS 18 HA CYS 18 10.355 4.793 -1.186 147 1HB CYS 18 2HB CYS 18 8.530 4.894 0.435 148 2HB CYS 18 1HB CYS 18 9.683 5.056 1.754 149 HG CYS 18 HG CYS 18 8.632 7.372 -0.470 150 H ASP 19 H ASP 19 12.428 5.297 -1.754 151 HA ASP 19 HA ASP 19 14.500 5.884 0.156 152 1HB ASP 19 2HB ASP 19 14.281 6.535 -2.802 153 2HB ASP 19 1HB ASP 19 15.737 6.732 -1.827 154 H GLY 20 H GLY 20 12.745 7.951 -2.181 155 1HA GLY 20 2HA GLY 20 11.751 9.863 -0.507 156 2HA GLY 20 1HA GLY 20 13.416 10.365 -0.758 157 H GLY 21 H GLY 21 11.508 12.081 -1.507 158 1HA GLY 21 2HA GLY 21 11.345 11.843 -4.451 159 2HA GLY 21 1HA GLY 21 10.353 12.907 -3.463 160 H GLU 22 H GLU 22 11.320 14.789 -2.544 161 HA GLU 22 HA GLU 22 13.731 15.744 -3.924 162 1HB GLU 22 2HB GLU 22 11.681 17.199 -2.234 163 2HB GLU 22 1HB GLU 22 13.081 17.962 -2.971 164 1HG GLU 22 2HG GLU 22 10.861 16.590 -4.478 165 2HG GLU 22 1HG GLU 22 11.008 18.330 -4.240 166 H GLY 23 H GLY 23 15.226 17.131 -2.507 167 1HA GLY 23 2HA GLY 23 16.572 15.702 -0.624 168 2HA GLY 23 1HA GLY 23 16.550 17.455 -0.646 169 H ALA 24 H ALA 24 13.963 18.024 0.158 170 HA ALA 24 HA ALA 24 14.118 17.752 2.958 171 1HB ALA 24 1HB ALA 24 11.701 18.506 1.313 172 2HB ALA 24 2HB ALA 24 12.986 19.608 1.810 173 3HB ALA 24 3HB ALA 24 11.957 18.850 3.025 174 H LEU 25 H LEU 25 12.647 15.688 0.587 175 HA LEU 25 HA LEU 25 11.235 14.157 2.679 176 1HB LEU 25 2HB LEU 25 10.891 14.132 -0.325 177 2HB LEU 25 1HB LEU 25 10.011 13.103 0.790 178 HG LEU 25 HG LEU 25 9.841 16.120 0.655 179 1HD1 LEU 25 1HD1 LEU 25 8.727 15.061 -1.217 180 2HD1 LEU 25 2HD1 LEU 25 7.530 15.703 -0.091 181 3HD1 LEU 25 3HD1 LEU 25 7.869 13.972 -0.128 182 1HD2 LEU 25 1HD2 LEU 25 8.304 14.187 2.401 183 2HD2 LEU 25 2HD2 LEU 25 8.079 15.936 2.320 184 3HD2 LEU 25 3HD2 LEU 25 9.584 15.269 2.954 185 H GLY 26 H GLY 26 14.194 14.100 1.727 186 1HA GLY 26 2HA GLY 26 14.470 11.375 0.749 187 2HA GLY 26 1HA GLY 26 15.774 12.500 1.096 188 H HIS 27 H HIS 27 15.086 9.593 1.888 189 HA HIS 27 HA HIS 27 16.148 9.788 4.576 190 1HB HIS 27 2HB HIS 27 14.245 8.095 5.317 191 2HB HIS 27 1HB HIS 27 13.998 9.836 5.408 192 HD1 HIS 27 HD1 HIS 27 11.935 10.669 4.345 193 HD2 HIS 27 HD2 HIS 27 13.087 6.994 2.786 194 HE1 HIS 27 HE1 HIS 27 10.118 10.017 2.737 195 HE2 HIS 27 HE2 HIS 27 10.932 7.891 1.679 196 HA PRO 28 HA PRO 28 18.625 6.289 3.765 197 1HB PRO 28 2HB PRO 28 17.118 4.920 5.976 198 2HB PRO 28 1HB PRO 28 18.860 4.954 5.659 199 1HG PRO 28 2HG PRO 28 17.795 6.554 7.502 200 2HG PRO 28 1HG PRO 28 19.099 7.128 6.445 201 1HD PRO 28 2HD PRO 28 16.209 7.824 6.427 202 2HD PRO 28 1HD PRO 28 17.603 8.768 5.863 203 H ARG 29 H ARG 29 15.575 4.712 4.807 204 HA ARG 29 HA ARG 29 14.728 3.841 2.364 205 1HB ARG 29 2HB ARG 29 16.966 2.350 3.342 206 2HB ARG 29 1HB ARG 29 15.550 1.316 3.347 207 1HG ARG 29 2HG ARG 29 16.735 2.808 1.025 208 2HG ARG 29 1HG ARG 29 16.615 1.073 1.263 209 1HD ARG 29 2HD ARG 29 14.225 1.152 1.088 210 2HD ARG 29 1HD ARG 29 14.255 2.901 0.980 211 HE ARG 29 HE ARG 29 14.726 2.735 -1.214 212 1HH1 ARG 29 1HH1 ARG 29 15.556 -0.314 0.178 213 2HH1 ARG 29 2HH1 ARG 29 15.924 -1.010 -1.360 214 1HH2 ARG 29 1HH2 ARG 29 15.183 1.824 -3.139 215 2HH2 ARG 29 2HH2 ARG 29 15.703 0.177 -3.213 216 H VAL 30 H VAL 30 12.855 4.334 3.204 217 HA VAL 30 HA VAL 30 11.811 2.961 5.572 218 HB VAL 30 HB VAL 30 10.482 5.110 3.898 219 1HG1 VAL 30 1HG1 VAL 30 8.860 3.731 5.102 220 2HG1 VAL 30 2HG1 VAL 30 8.947 5.344 5.810 221 3HG1 VAL 30 3HG1 VAL 30 9.741 3.986 6.609 222 1HG2 VAL 30 1HG2 VAL 30 11.069 6.640 5.726 223 2HG2 VAL 30 2HG2 VAL 30 12.510 5.942 4.984 224 3HG2 VAL 30 3HG2 VAL 30 11.937 5.336 6.538 225 H TRP 31 H TRP 31 11.146 0.942 5.122 226 HA TRP 31 HA TRP 31 9.677 0.350 2.668 227 1HB TRP 31 2HB TRP 31 10.723 -1.418 4.892 228 2HB TRP 31 1HB TRP 31 9.782 -2.025 3.534 229 HD1 TRP 31 HD1 TRP 31 13.127 -0.150 4.139 230 HE1 TRP 31 HE1 TRP 31 14.775 -0.875 2.302 231 HE3 TRP 31 HE3 TRP 31 10.013 -3.119 1.382 232 HZ2 TRP 31 HZ2 TRP 31 14.758 -2.491 -0.010 233 HZ3 TRP 31 HZ3 TRP 31 10.910 -4.221 -0.629 234 HH2 TRP 31 HH2 TRP 31 13.231 -3.912 -1.306 235 H LEU 32 H LEU 32 7.546 0.777 2.694 236 HA LEU 32 HA LEU 32 6.010 0.488 5.165 237 1HB LEU 32 2HB LEU 32 5.191 1.480 2.424 238 2HB LEU 32 1HB LEU 32 4.121 1.400 3.812 239 HG LEU 32 HG LEU 32 5.799 2.961 4.982 240 1HD1 LEU 32 1HD1 LEU 32 7.647 2.705 3.412 241 2HD1 LEU 32 2HD1 LEU 32 7.132 4.389 3.520 242 3HD1 LEU 32 3HD1 LEU 32 6.665 3.411 2.127 243 1HD2 LEU 32 1HD2 LEU 32 4.774 4.952 3.972 244 2HD2 LEU 32 2HD2 LEU 32 3.591 3.682 4.279 245 3HD2 LEU 32 3HD2 LEU 32 4.178 3.961 2.639 246 H GLN 33 H GLN 33 4.638 -1.147 5.595 247 HA GLN 33 HA GLN 33 4.274 -3.257 3.550 248 1HB GLN 33 2HB GLN 33 5.306 -3.758 5.843 249 2HB GLN 33 1HB GLN 33 3.715 -3.450 6.522 250 1HG GLN 33 2HG GLN 33 3.799 -5.763 6.308 251 2HG GLN 33 1HG GLN 33 2.874 -5.252 4.899 252 1HE2 GLN 33 1HE2 GLN 33 3.834 -5.413 2.849 253 2HE2 GLN 33 2HE2 GLN 33 5.239 -6.380 2.576 254 H ILE 34 H ILE 34 2.424 -2.894 2.430 255 HA ILE 34 HA ILE 34 0.198 -1.439 3.380 256 HB ILE 34 HB ILE 34 0.327 -3.422 1.096 257 1HG1 ILE 34 2HG1 ILE 34 0.501 -0.392 1.102 258 2HG1 ILE 34 1HG1 ILE 34 1.862 -1.485 0.880 259 1HG2 ILE 34 1HG2 ILE 34 -1.712 -2.297 0.270 260 2HG2 ILE 34 2HG2 ILE 34 -1.782 -1.357 1.758 261 3HG2 ILE 34 3HG2 ILE 34 -1.977 -3.110 1.810 262 1HD1 ILE 34 1HD1 ILE 34 1.094 -0.555 -1.232 263 2HD1 ILE 34 2HD1 ILE 34 -0.511 -1.234 -0.959 264 3HD1 ILE 34 3HD1 ILE 34 0.874 -2.304 -1.189 265 HA PRO 35 HA PRO 35 -1.564 -4.805 5.817 266 1HB PRO 35 2HB PRO 35 -3.382 -3.357 7.153 267 2HB PRO 35 1HB PRO 35 -1.653 -3.200 7.491 268 1HG PRO 35 2HG PRO 35 -3.420 -1.445 5.821 269 2HG PRO 35 1HG PRO 35 -2.205 -0.977 7.022 270 1HD PRO 35 2HD PRO 35 -1.744 -0.998 4.318 271 2HD PRO 35 1HD PRO 35 -0.467 -1.217 5.532 272 H GLU 36 H GLU 36 -3.013 -6.258 5.099 273 HA GLU 36 HA GLU 36 -4.844 -5.798 3.008 274 1HB GLU 36 2HB GLU 36 -5.740 -8.054 3.599 275 2HB GLU 36 1HB GLU 36 -3.992 -8.011 3.412 276 1HG GLU 36 2HG GLU 36 -3.725 -7.945 5.845 277 2HG GLU 36 1HG GLU 36 -5.478 -7.982 6.037 278 H ASP 37 H ASP 37 -5.131 -5.337 6.405 279 HA ASP 37 HA ASP 37 -7.921 -5.441 6.742 280 1HB ASP 37 2HB ASP 37 -6.348 -5.461 8.614 281 2HB ASP 37 1HB ASP 37 -5.819 -3.830 8.217 282 H THR 38 H THR 38 -5.811 -2.851 5.592 283 HA THR 38 HA THR 38 -8.132 -1.026 5.366 284 HB THR 38 HB THR 38 -6.569 0.811 5.169 285 HG1 THR 38 HG1 THR 38 -4.339 0.469 5.100 286 1HG2 THR 38 1HG2 THR 38 -5.449 0.727 7.333 287 2HG2 THR 38 2HG2 THR 38 -5.653 -1.025 7.388 288 3HG2 THR 38 3HG2 THR 38 -7.065 0.030 7.456 289 H GLY 39 H GLY 39 -5.251 -2.068 3.529 290 1HA GLY 39 2HA GLY 39 -5.400 -2.723 1.206 291 2HA GLY 39 1HA GLY 39 -6.750 -1.614 1.019 292 H TRP 40 H TRP 40 -4.536 -0.070 2.894 293 HA TRP 40 HA TRP 40 -2.770 0.910 0.814 294 1HB TRP 40 2HB TRP 40 -3.517 3.279 1.056 295 2HB TRP 40 1HB TRP 40 -4.746 2.247 0.333 296 HD1 TRP 40 HD1 TRP 40 -7.020 1.954 1.631 297 HE1 TRP 40 HE1 TRP 40 -8.036 3.084 3.708 298 HE3 TRP 40 HE3 TRP 40 -2.844 4.324 3.402 299 HZ2 TRP 40 HZ2 TRP 40 -7.184 4.739 5.823 300 HZ3 TRP 40 HZ3 TRP 40 -3.030 5.658 5.460 301 HH2 TRP 40 HH2 TRP 40 -5.158 5.863 6.646 302 H VAL 41 H VAL 41 -1.165 2.453 1.638 303 HA VAL 41 HA VAL 41 -1.157 3.035 4.487 304 HB VAL 41 HB VAL 41 0.019 0.861 4.384 305 1HG1 VAL 41 1HG1 VAL 41 2.137 0.602 3.235 306 2HG1 VAL 41 2HG1 VAL 41 2.052 2.261 2.644 307 3HG1 VAL 41 3HG1 VAL 41 0.886 1.070 2.080 308 1HG2 VAL 41 1HG2 VAL 41 1.849 3.185 5.006 309 2HG2 VAL 41 2HG2 VAL 41 2.049 1.532 5.586 310 3HG2 VAL 41 3HG2 VAL 41 0.655 2.483 6.100 311 H GLU 42 H GLU 42 -0.418 5.083 4.801 312 HA GLU 42 HA GLU 42 0.890 6.411 2.526 313 1HB GLU 42 2HB GLU 42 0.176 8.528 3.562 314 2HB GLU 42 1HB GLU 42 -1.178 7.456 3.238 315 1HG GLU 42 2HG GLU 42 -1.204 6.796 5.607 316 2HG GLU 42 1HG GLU 42 0.121 7.920 5.920 317 H CYS 43 H CYS 43 2.702 7.781 2.840 318 HA CYS 43 HA CYS 43 4.446 6.842 5.009 319 1HB CYS 43 2HB CYS 43 5.252 6.664 2.673 320 2HB CYS 43 1HB CYS 43 5.145 8.413 2.521 321 HG CYS 43 HG CYS 43 7.580 6.566 3.785 322 HA PRO 44 HA PRO 44 3.601 10.877 7.001 323 1HB PRO 44 2HB PRO 44 5.529 9.692 8.949 324 2HB PRO 44 1HB PRO 44 3.949 10.432 9.236 325 1HG PRO 44 2HG PRO 44 4.238 7.792 9.377 326 2HG PRO 44 1HG PRO 44 2.788 8.503 8.642 327 1HD PRO 44 2HD PRO 44 5.188 7.289 7.311 328 2HD PRO 44 1HD PRO 44 3.467 7.139 6.892 329 H TYR 45 H TYR 45 6.525 9.470 5.856 330 HA TYR 45 HA TYR 45 8.072 11.930 6.346 331 1HB TYR 45 2HB TYR 45 9.132 9.275 5.357 332 2HB TYR 45 1HB TYR 45 10.052 10.619 6.028 333 HD1 TYR 45 HD2 TYR 45 9.516 11.248 8.512 334 HD2 TYR 45 HD1 TYR 45 8.494 7.511 6.742 335 HE1 TYR 45 HE2 TYR 45 9.332 10.243 10.747 336 HE2 TYR 45 HE1 TYR 45 8.308 6.500 8.975 337 HH TYR 45 HH TYR 45 8.167 8.320 11.811 338 H CYS 46 H CYS 46 6.178 10.669 3.955 339 HA CYS 46 HA CYS 46 7.554 12.245 1.892 340 1HB CYS 46 2HB CYS 46 8.301 9.909 1.589 341 2HB CYS 46 1HB CYS 46 6.625 9.400 1.433 342 HG CYS 46 HG CYS 46 6.413 11.326 -0.850 343 H ASP 47 H ASP 47 4.754 11.568 3.475 344 HA ASP 47 HA ASP 47 2.641 12.306 3.315 345 1HB ASP 47 2HB ASP 47 3.560 13.677 0.785 346 2HB ASP 47 1HB ASP 47 2.025 13.966 1.596 347 H CYS 48 H CYS 48 3.865 10.915 0.287 348 HA CYS 48 HA CYS 48 1.421 10.568 -1.020 349 1HB CYS 48 2HB CYS 48 3.960 8.944 -1.293 350 2HB CYS 48 1HB CYS 48 2.610 8.901 -2.423 351 HG CYS 48 HG CYS 48 3.934 10.549 -3.910 352 H LYS 49 H LYS 49 0.017 8.844 -1.300 353 HA LYS 49 HA LYS 49 -0.028 6.899 0.920 354 1HB LYS 49 2HB LYS 49 -1.916 8.575 0.675 355 2HB LYS 49 1HB LYS 49 -2.350 7.761 -0.820 356 1HG LYS 49 2HG LYS 49 -2.647 5.655 0.490 357 2HG LYS 49 1HG LYS 49 -2.370 6.593 1.959 358 1HD LYS 49 2HD LYS 49 -4.624 6.933 -0.030 359 2HD LYS 49 1HD LYS 49 -4.749 6.348 1.629 360 1HE LYS 49 2HE LYS 49 -3.933 9.135 0.780 361 2HE LYS 49 1HE LYS 49 -5.499 8.675 1.446 362 1HZ LYS 49 1HZ LYS 49 -2.893 8.493 2.860 363 2HZ LYS 49 2HZ LYS 49 -4.394 8.056 3.508 364 3HZ LYS 49 3HZ LYS 49 -4.077 9.667 3.117 365 H TYR 50 H TYR 50 0.265 4.777 0.444 366 HA TYR 50 HA TYR 50 0.390 4.039 -2.398 367 1HB TYR 50 2HB TYR 50 1.515 2.550 -0.016 368 2HB TYR 50 1HB TYR 50 1.847 2.229 -1.714 369 HD1 TYR 50 HD2 TYR 50 3.144 3.955 -3.051 370 HD2 TYR 50 HD1 TYR 50 2.768 4.162 1.186 371 HE1 TYR 50 HE2 TYR 50 5.071 5.482 -2.958 372 HE2 TYR 50 HE1 TYR 50 4.691 5.685 1.287 373 HH TYR 50 HH TYR 50 6.631 6.294 -0.019 374 H VAL 51 H VAL 51 -1.355 3.047 -3.189 375 HA VAL 51 HA VAL 51 -2.983 1.294 -1.477 376 HB VAL 51 HB VAL 51 -3.531 2.422 -4.237 377 1HG1 VAL 51 1HG1 VAL 51 -4.592 0.242 -4.021 378 2HG1 VAL 51 2HG1 VAL 51 -5.808 1.518 -3.972 379 3HG1 VAL 51 3HG1 VAL 51 -5.309 0.717 -2.480 380 1HG2 VAL 51 1HG2 VAL 51 -5.246 3.753 -3.087 381 2HG2 VAL 51 2HG2 VAL 51 -3.635 4.094 -2.459 382 3HG2 VAL 51 3HG2 VAL 51 -4.741 3.070 -1.542 383 H LEU 52 H LEU 52 -3.389 -0.876 -1.984 384 HA LEU 52 HA LEU 52 -1.397 -2.140 -3.725 385 1HB LEU 52 2HB LEU 52 -1.684 -2.946 -1.412 386 2HB LEU 52 1HB LEU 52 -3.348 -3.358 -1.767 387 HG LEU 52 HG LEU 52 -2.562 -5.018 -3.438 388 1HD1 LEU 52 1HD1 LEU 52 0.182 -4.305 -2.399 389 2HD1 LEU 52 2HD1 LEU 52 -0.434 -4.021 -4.029 390 3HD1 LEU 52 3HD1 LEU 52 -0.197 -5.670 -3.453 391 1HD2 LEU 52 1HD2 LEU 52 -1.385 -5.414 -0.684 392 2HD2 LEU 52 2HD2 LEU 52 -1.798 -6.679 -1.842 393 3HD2 LEU 52 3HD2 LEU 52 -3.070 -5.690 -1.126 394 H LYS 53 H LYS 53 -1.871 -2.892 -5.692 395 HA LYS 53 HA LYS 53 -4.387 -2.651 -6.927 396 1HB LYS 53 2HB LYS 53 -2.215 -2.751 -8.143 397 2HB LYS 53 1HB LYS 53 -2.104 -4.463 -7.751 398 1HG LYS 53 2HG LYS 53 -4.516 -4.464 -8.921 399 2HG LYS 53 1HG LYS 53 -3.818 -3.068 -9.735 400 1HD LYS 53 2HD LYS 53 -3.276 -4.843 -11.145 401 2HD LYS 53 1HD LYS 53 -1.801 -4.614 -10.205 402 1HE LYS 53 2HE LYS 53 -3.942 -6.675 -9.636 403 2HE LYS 53 1HE LYS 53 -2.414 -6.995 -10.453 404 1HZ LYS 53 1HZ LYS 53 -1.279 -6.246 -8.401 405 2HZ LYS 53 2HZ LYS 53 -2.211 -7.635 -8.185 406 3HZ LYS 53 3HZ LYS 53 -2.783 -6.144 -7.630 407 H GLY 54 H GLY 54 -6.158 -3.895 -6.809 408 1HA GLY 54 2HA GLY 54 -7.404 -5.878 -6.805 409 2HA GLY 54 1HA GLY 54 -5.951 -6.776 -6.408 410 H SER 55 H SER 55 -6.231 -4.118 -4.368 411 HA SER 55 HA SER 55 -7.314 -5.822 -2.227 412 1HB SER 55 2HB SER 55 -5.091 -4.822 -1.833 413 2HB SER 55 1HB SER 55 -5.784 -3.213 -2.019 414 HG SER 55 HG SER 55 -6.054 -5.050 0.083 415 H LYS 56 H LYS 56 -8.197 -4.055 -0.395 416 HA LYS 56 HA LYS 56 -10.852 -3.677 -1.098 417 1HB LYS 56 2HB LYS 56 -9.290 -2.259 1.070 418 2HB LYS 56 1HB LYS 56 -11.042 -2.378 0.988 419 1HG LYS 56 2HG LYS 56 -9.160 -4.720 1.242 420 2HG LYS 56 1HG LYS 56 -10.036 -3.965 2.573 421 1HD LYS 56 2HD LYS 56 -12.168 -4.555 1.515 422 2HD LYS 56 1HD LYS 56 -11.305 -5.289 0.163 423 1HE LYS 56 2HE LYS 56 -11.109 -6.183 3.040 424 2HE LYS 56 1HE LYS 56 -12.113 -6.948 1.810 425 1HZ LYS 56 1HZ LYS 56 -9.158 -6.701 1.695 426 2HZ LYS 56 2HZ LYS 56 -10.131 -7.478 0.556 427 3HZ LYS 56 3HZ LYS 56 -10.005 -8.098 2.123 428 H ALA 57 H ALA 57 -8.199 -1.366 -1.359 429 HA ALA 57 HA ALA 57 -10.050 0.808 -2.001 430 1HB ALA 57 1HB ALA 57 -8.215 1.225 -0.422 431 2HB ALA 57 2HB ALA 57 -8.127 2.275 -1.836 432 3HB ALA 57 3HB ALA 57 -7.050 0.886 -1.700 433 H ASP 58 H ASP 58 -8.929 -1.595 -3.837 434 HA ASP 58 HA ASP 58 -8.400 0.141 -6.171 435 1HB ASP 58 2HB ASP 58 -6.458 -1.244 -5.385 436 2HB ASP 58 1HB ASP 58 -7.389 -2.688 -5.775 437 H ALA 59 H ALA 59 -8.568 -2.741 -7.603 438 HA ALA 59 HA ALA 59 -10.064 -3.743 -8.975 439 1HB ALA 59 1HB ALA 59 -12.326 -4.168 -8.171 440 2HB ALA 59 2HB ALA 59 -12.114 -2.967 -6.896 441 3HB ALA 59 3HB ALA 59 -11.149 -4.441 -6.887 442 H LEU 60 H LEU 60 -9.594 -0.715 -8.961 443 HA LEU 60 HA LEU 60 -12.039 0.301 -10.178 444 1HB LEU 60 2HB LEU 60 -10.676 2.454 -10.304 445 2HB LEU 60 1HB LEU 60 -11.096 1.852 -8.713 446 HG LEU 60 HG LEU 60 -8.773 0.869 -8.561 447 1HD1 LEU 60 1HD1 LEU 60 -7.042 1.766 -10.040 448 2HD1 LEU 60 2HD1 LEU 60 -8.281 2.554 -11.018 449 3HD1 LEU 60 3HD1 LEU 60 -8.214 0.794 -10.930 450 1HD2 LEU 60 1HD2 LEU 60 -7.719 2.977 -7.979 451 2HD2 LEU 60 2HD2 LEU 60 -9.404 2.969 -7.457 452 3HD2 LEU 60 3HD2 LEU 60 -8.933 3.865 -8.902 453 H GLU 61 H GLU 61 -9.887 -1.647 -11.423 454 HA GLU 61 HA GLU 61 -8.824 -0.313 -13.677 455 1HB GLU 61 2HB GLU 61 -7.898 -2.421 -12.829 456 2HB GLU 61 1HB GLU 61 -9.372 -3.265 -13.280 457 1HG GLU 61 2HG GLU 61 -8.932 -2.696 -15.650 458 2HG GLU 61 1HG GLU 61 -7.412 -1.949 -15.155 459 H HIS 62 H HIS 62 -10.501 0.866 -14.647 460 HA HIS 62 HA HIS 62 -12.610 -0.648 -16.014 461 1HB HIS 62 2HB HIS 62 -12.153 2.340 -15.797 462 2HB HIS 62 1HB HIS 62 -13.527 1.582 -16.600 463 HD1 HIS 62 HD1 HIS 62 -12.219 2.511 -13.253 464 HD2 HIS 62 HD2 HIS 62 -15.413 0.380 -14.841 465 HE1 HIS 62 HE1 HIS 62 -13.822 2.187 -11.353 466 HE2 HIS 62 HE2 HIS 62 -15.663 0.757 -12.297 467 H HIS 63 H HIS 63 -9.719 1.237 -16.659 468 HA HIS 63 HA HIS 63 -9.137 -0.156 -19.022 469 1HB HIS 63 2HB HIS 63 -11.002 1.301 -19.909 470 2HB HIS 63 1HB HIS 63 -9.977 2.698 -19.594 471 HD1 HIS 63 HD1 HIS 63 -10.229 -0.335 -21.806 472 HD2 HIS 63 HD2 HIS 63 -7.981 3.146 -21.489 473 HE1 HIS 63 HE1 HIS 63 -8.894 -0.205 -23.922 474 HE2 HIS 63 HE2 HIS 63 -7.695 2.002 -23.790 475 H HIS 64 H HIS 64 -8.652 2.807 -17.141 476 HA HIS 64 HA HIS 64 -6.022 3.376 -18.017 477 1HB HIS 64 2HB HIS 64 -7.322 3.948 -15.338 478 2HB HIS 64 1HB HIS 64 -5.781 4.613 -15.863 479 HD1 HIS 64 HD1 HIS 64 -8.843 5.911 -15.337 480 HD2 HIS 64 HD2 HIS 64 -6.550 5.727 -18.791 481 HE1 HIS 64 HE1 HIS 64 -9.671 7.777 -16.792 482 HE2 HIS 64 HE2 HIS 64 -8.120 7.775 -18.766 483 H HIS 65 H HIS 65 -4.769 1.531 -18.132 484 HA HIS 65 HA HIS 65 -3.396 0.703 -15.794 485 1HB HIS 65 2HB HIS 65 -5.640 -0.527 -15.592 486 2HB HIS 65 1HB HIS 65 -5.125 -1.482 -16.977 487 HD1 HIS 65 HD1 HIS 65 -4.838 -1.266 -13.336 488 HD2 HIS 65 HD2 HIS 65 -2.748 -3.086 -16.433 489 HE1 HIS 65 HE1 HIS 65 -3.396 -3.001 -12.245 490 HE2 HIS 65 HE2 HIS 65 -2.039 -3.985 -14.118 491 H HIS 66 H HIS 66 -4.133 0.380 -19.169 492 HA HIS 66 HA HIS 66 -1.364 -0.314 -19.739 493 1HB HIS 66 2HB HIS 66 -1.987 -2.176 -21.256 494 2HB HIS 66 1HB HIS 66 -2.390 -2.523 -19.578 495 HD1 HIS 66 HD1 HIS 66 -3.846 -2.341 -22.932 496 HD2 HIS 66 HD2 HIS 66 -5.236 -2.299 -19.016 497 HE1 HIS 66 HE1 HIS 66 -6.301 -2.817 -23.085 498 HE2 HIS 66 HE2 HIS 66 -7.078 -2.973 -20.699 499 H HIS 67 H HIS 67 -0.687 0.256 -21.825 500 HA HIS 67 HA HIS 67 -0.647 1.304 -23.832 501 1HB HIS 67 2HB HIS 67 -2.466 -0.246 -24.439 502 2HB HIS 67 1HB HIS 67 -3.651 0.909 -23.843 503 HD1 HIS 67 HD1 HIS 67 -3.988 3.095 -25.264 504 HD2 HIS 67 HD2 HIS 67 -1.488 0.260 -26.993 505 HE1 HIS 67 HE1 HIS 67 -3.764 3.777 -27.667 506 HE2 HIS 67 HE2 HIS 67 -2.370 1.965 -28.726 Start of MODEL 19 1 1H MET 1 1H MET 1 3.847 25.303 -3.822 2 2H MET 1 2H MET 1 4.218 24.340 -5.159 3 3H MET 1 3H MET 1 3.756 23.618 -3.703 4 HA MET 1 HA MET 1 1.551 24.533 -3.879 5 1HB MET 1 2HB MET 1 2.321 26.594 -5.088 6 2HB MET 1 1HB MET 1 2.484 25.634 -6.547 7 1HG MET 1 2HG MET 1 0.106 25.211 -6.586 8 2HG MET 1 1HG MET 1 -0.095 26.052 -5.048 9 1HE MET 1 1HE MET 1 -1.795 28.555 -7.524 10 2HE MET 1 2HE MET 1 -1.976 27.618 -6.041 11 3HE MET 1 3HE MET 1 -1.856 26.794 -7.596 12 H THR 2 H THR 2 1.192 22.295 -3.860 13 HA THR 2 HA THR 2 1.493 20.830 -6.414 14 HB THR 2 HB THR 2 1.146 19.532 -3.705 15 HG1 THR 2 HG1 THR 2 3.499 19.276 -3.799 16 1HG2 THR 2 1HG2 THR 2 2.370 18.539 -6.289 17 2HG2 THR 2 2HG2 THR 2 0.790 18.086 -5.646 18 3HG2 THR 2 3HG2 THR 2 2.258 17.625 -4.785 19 H ILE 3 H ILE 3 -0.892 22.353 -4.834 20 HA ILE 3 HA ILE 3 -2.914 21.864 -3.937 21 HB ILE 3 HB ILE 3 -4.570 21.030 -5.741 22 1HG1 ILE 3 2HG1 ILE 3 -3.523 21.700 -8.082 23 2HG1 ILE 3 1HG1 ILE 3 -2.019 21.193 -7.328 24 1HG2 ILE 3 1HG2 ILE 3 -2.991 23.577 -6.065 25 2HG2 ILE 3 2HG2 ILE 3 -4.394 23.321 -5.026 26 3HG2 ILE 3 3HG2 ILE 3 -4.573 23.262 -6.779 27 1HD1 ILE 3 1HD1 ILE 3 -4.476 19.485 -7.667 28 2HD1 ILE 3 2HD1 ILE 3 -2.947 18.974 -6.951 29 3HD1 ILE 3 3HD1 ILE 3 -3.019 19.419 -8.656 30 H GLN 4 H GLN 4 -2.077 20.338 -2.470 31 HA GLN 4 HA GLN 4 -1.671 17.653 -2.740 32 1HB GLN 4 2HB GLN 4 -2.934 19.012 -0.347 33 2HB GLN 4 1HB GLN 4 -2.096 17.466 -0.333 34 1HG GLN 4 2HG GLN 4 -0.003 18.515 -0.863 35 2HG GLN 4 1HG GLN 4 -0.796 20.069 -1.116 36 1HE2 GLN 4 1HE2 GLN 4 0.340 17.793 1.250 37 2HE2 GLN 4 2HE2 GLN 4 0.184 18.842 2.614 38 H ALA 5 H ALA 5 -2.960 16.243 -3.741 39 HA ALA 5 HA ALA 5 -5.530 15.546 -2.723 40 1HB ALA 5 1HB ALA 5 -6.198 17.546 -3.961 41 2HB ALA 5 2HB ALA 5 -6.898 16.092 -4.676 42 3HB ALA 5 3HB ALA 5 -5.510 16.871 -5.440 43 HA PRO 6 HA PRO 6 -4.498 12.546 -6.317 44 1HB PRO 6 2HB PRO 6 -2.564 13.038 -8.095 45 2HB PRO 6 1HB PRO 6 -4.130 13.854 -8.213 46 1HG PRO 6 2HG PRO 6 -1.553 14.876 -7.062 47 2HG PRO 6 1HG PRO 6 -2.673 15.685 -8.174 48 1HD PRO 6 2HD PRO 6 -2.654 16.111 -5.469 49 2HD PRO 6 1HD PRO 6 -4.100 16.305 -6.481 50 H GLU 7 H GLU 7 -3.141 12.793 -3.761 51 HA GLU 7 HA GLU 7 -0.417 11.828 -4.177 52 1HB GLU 7 2HB GLU 7 -1.855 12.449 -1.591 53 2HB GLU 7 1HB GLU 7 -0.125 12.195 -1.795 54 1HG GLU 7 2HG GLU 7 -0.068 14.194 -3.273 55 2HG GLU 7 1HG GLU 7 -1.763 14.478 -2.885 56 H THR 8 H THR 8 -2.686 10.107 -4.824 57 HA THR 8 HA THR 8 -2.059 7.837 -3.026 58 HB THR 8 HB THR 8 -4.658 8.304 -4.519 59 HG1 THR 8 HG1 THR 8 -4.990 9.462 -2.762 60 1HG2 THR 8 1HG2 THR 8 -3.837 6.058 -2.665 61 2HG2 THR 8 2HG2 THR 8 -4.132 5.923 -4.399 62 3HG2 THR 8 3HG2 THR 8 -5.463 6.309 -3.308 63 H LYS 9 H LYS 9 -1.428 5.920 -3.971 64 HA LYS 9 HA LYS 9 -1.284 5.798 -6.912 65 1HB LYS 9 2HB LYS 9 1.072 5.432 -5.041 66 2HB LYS 9 1HB LYS 9 1.093 5.117 -6.770 67 1HG LYS 9 2HG LYS 9 0.702 7.458 -7.242 68 2HG LYS 9 1HG LYS 9 0.543 7.803 -5.520 69 1HD LYS 9 2HD LYS 9 2.754 8.446 -6.316 70 2HD LYS 9 1HD LYS 9 2.878 7.107 -5.177 71 1HE LYS 9 2HE LYS 9 3.069 5.535 -7.059 72 2HE LYS 9 1HE LYS 9 2.974 6.889 -8.186 73 1HZ LYS 9 1HZ LYS 9 5.013 7.766 -7.248 74 2HZ LYS 9 2HZ LYS 9 5.255 6.195 -7.815 75 3HZ LYS 9 3HZ LYS 9 5.104 6.481 -6.154 76 H ILE 10 H ILE 10 -1.458 3.744 -7.740 77 HA ILE 10 HA ILE 10 -2.020 1.611 -5.800 78 HB ILE 10 HB ILE 10 -2.620 1.698 -8.767 79 1HG1 ILE 10 2HG1 ILE 10 -4.439 2.095 -6.369 80 2HG1 ILE 10 1HG1 ILE 10 -3.930 3.347 -7.496 81 1HG2 ILE 10 1HG2 ILE 10 -2.331 -0.586 -7.937 82 2HG2 ILE 10 2HG2 ILE 10 -4.018 -0.270 -8.343 83 3HG2 ILE 10 3HG2 ILE 10 -3.502 -0.276 -6.655 84 1HD1 ILE 10 1HD1 ILE 10 -5.124 2.216 -9.298 85 2HD1 ILE 10 2HD1 ILE 10 -6.198 2.616 -7.958 86 3HD1 ILE 10 3HD1 ILE 10 -5.636 0.957 -8.172 87 H VAL 11 H VAL 11 -0.244 0.484 -5.273 88 HA VAL 11 HA VAL 11 1.709 -0.267 -7.347 89 HB VAL 11 HB VAL 11 1.967 -0.755 -4.372 90 1HG1 VAL 11 1HG1 VAL 11 3.479 -2.036 -5.840 91 2HG1 VAL 11 2HG1 VAL 11 4.351 -0.891 -4.824 92 3HG1 VAL 11 3HG1 VAL 11 4.074 -0.524 -6.528 93 1HG2 VAL 11 1HG2 VAL 11 1.625 1.639 -4.695 94 2HG2 VAL 11 2HG2 VAL 11 2.891 1.671 -5.923 95 3HG2 VAL 11 3HG2 VAL 11 3.298 1.313 -4.245 96 H ASP 12 H ASP 12 2.480 -2.518 -7.417 97 HA ASP 12 HA ASP 12 0.203 -4.333 -7.236 98 1HB ASP 12 2HB ASP 12 1.557 -5.814 -8.671 99 2HB ASP 12 1HB ASP 12 1.408 -4.196 -9.354 100 H LYS 13 H LYS 13 2.790 -3.586 -5.259 101 HA LYS 13 HA LYS 13 2.728 -6.249 -4.012 102 1HB LYS 13 2HB LYS 13 5.141 -6.059 -3.506 103 2HB LYS 13 1HB LYS 13 4.809 -6.134 -5.229 104 1HG LYS 13 2HG LYS 13 5.057 -3.658 -5.329 105 2HG LYS 13 1HG LYS 13 5.534 -3.682 -3.630 106 1HD LYS 13 2HD LYS 13 7.510 -3.622 -5.052 107 2HD LYS 13 1HD LYS 13 7.424 -5.163 -4.193 108 1HE LYS 13 2HE LYS 13 6.393 -6.169 -6.232 109 2HE LYS 13 1HE LYS 13 6.668 -4.643 -7.072 110 1HZ LYS 13 1HZ LYS 13 8.760 -6.387 -5.895 111 2HZ LYS 13 2HZ LYS 13 9.041 -4.914 -6.679 112 3HZ LYS 13 3HZ LYS 13 8.414 -6.223 -7.543 113 H SER 14 H SER 14 3.170 -6.315 -1.742 114 HA SER 14 HA SER 14 1.966 -4.046 -0.396 115 1HB SER 14 2HB SER 14 2.888 -6.696 0.754 116 2HB SER 14 1HB SER 14 1.849 -5.516 1.554 117 HG SER 14 HG SER 14 0.281 -6.581 0.654 118 H ARG 15 H ARG 15 5.047 -4.323 -1.256 119 HA ARG 15 HA ARG 15 6.061 -3.177 1.269 120 1HB ARG 15 2HB ARG 15 7.617 -4.965 -0.612 121 2HB ARG 15 1HB ARG 15 8.200 -4.282 0.903 122 1HG ARG 15 2HG ARG 15 6.599 -5.577 2.158 123 2HG ARG 15 1HG ARG 15 5.883 -6.186 0.667 124 1HD ARG 15 2HD ARG 15 7.297 -7.893 1.547 125 2HD ARG 15 1HD ARG 15 8.103 -7.225 0.128 126 HE ARG 15 HE ARG 15 9.003 -5.855 2.400 127 1HH1 ARG 15 1HH1 ARG 15 9.169 -9.015 1.056 128 2HH1 ARG 15 2HH1 ARG 15 10.731 -9.339 1.717 129 1HH2 ARG 15 1HH2 ARG 15 10.995 -6.287 3.280 130 2HH2 ARG 15 2HH2 ARG 15 11.759 -7.804 2.954 131 H VAL 16 H VAL 16 6.610 -1.143 1.012 132 HA VAL 16 HA VAL 16 7.868 -0.244 -1.512 133 HB VAL 16 HB VAL 16 5.808 1.363 0.029 134 1HG1 VAL 16 1HG1 VAL 16 7.443 2.757 -1.117 135 2HG1 VAL 16 2HG1 VAL 16 5.876 2.872 -1.917 136 3HG1 VAL 16 3HG1 VAL 16 7.158 1.890 -2.626 137 1HG2 VAL 16 1HG2 VAL 16 4.289 0.968 -1.856 138 2HG2 VAL 16 2HG2 VAL 16 4.738 -0.543 -1.064 139 3HG2 VAL 16 3HG2 VAL 16 5.483 -0.098 -2.599 140 H ALA 17 H ALA 17 9.300 1.588 -1.310 141 HA ALA 17 HA ALA 17 10.692 1.667 1.222 142 1HB ALA 17 1HB ALA 17 11.938 1.565 -0.876 143 2HB ALA 17 2HB ALA 17 12.354 3.010 0.045 144 3HB ALA 17 3HB ALA 17 11.281 3.132 -1.351 145 H CYS 18 H CYS 18 11.267 3.626 2.352 146 HA CYS 18 HA CYS 18 9.346 5.850 2.102 147 1HB CYS 18 2HB CYS 18 8.463 4.224 3.737 148 2HB CYS 18 1HB CYS 18 9.953 4.343 4.660 149 HG CYS 18 HG CYS 18 8.515 5.836 6.256 150 H ASP 19 H ASP 19 10.033 7.301 4.326 151 HA ASP 19 HA ASP 19 11.464 8.820 5.177 152 1HB ASP 19 2HB ASP 19 12.666 6.741 5.924 153 2HB ASP 19 1HB ASP 19 13.690 6.884 4.500 154 H GLY 20 H GLY 20 10.988 10.310 3.498 155 1HA GLY 20 2HA GLY 20 13.058 11.691 2.424 156 2HA GLY 20 1HA GLY 20 12.715 10.497 1.181 157 H GLY 21 H GLY 21 12.453 13.317 0.778 158 1HA GLY 21 2HA GLY 21 10.063 13.436 -0.612 159 2HA GLY 21 1HA GLY 21 9.669 14.037 0.985 160 H GLU 22 H GLU 22 12.763 14.644 -0.646 161 HA GLU 22 HA GLU 22 11.871 17.161 -1.741 162 1HB GLU 22 2HB GLU 22 12.281 17.738 0.643 163 2HB GLU 22 1HB GLU 22 13.946 17.200 0.466 164 1HG GLU 22 2HG GLU 22 13.733 19.643 0.346 165 2HG GLU 22 1HG GLU 22 14.392 18.957 -1.139 166 H GLY 23 H GLY 23 13.325 18.053 -3.245 167 1HA GLY 23 2HA GLY 23 14.618 17.671 -5.127 168 2HA GLY 23 1HA GLY 23 15.877 17.486 -3.925 169 H ALA 24 H ALA 24 16.686 15.433 -3.468 170 HA ALA 24 HA ALA 24 16.337 13.478 -5.555 171 1HB ALA 24 1HB ALA 24 18.555 13.981 -4.626 172 2HB ALA 24 2HB ALA 24 18.152 12.271 -4.471 173 3HB ALA 24 3HB ALA 24 18.039 13.334 -3.066 174 H LEU 25 H LEU 25 14.504 14.064 -2.953 175 HA LEU 25 HA LEU 25 12.853 12.972 -1.884 176 1HB LEU 25 2HB LEU 25 13.415 10.784 -3.885 177 2HB LEU 25 1HB LEU 25 12.023 10.830 -2.818 178 HG LEU 25 HG LEU 25 12.644 12.810 -5.020 179 1HD1 LEU 25 1HD1 LEU 25 11.874 10.636 -5.837 180 2HD1 LEU 25 2HD1 LEU 25 10.678 11.901 -6.116 181 3HD1 LEU 25 3HD1 LEU 25 10.452 10.749 -4.798 182 1HD2 LEU 25 1HD2 LEU 25 10.290 12.703 -3.129 183 2HD2 LEU 25 2HD2 LEU 25 10.456 13.789 -4.508 184 3HD2 LEU 25 3HD2 LEU 25 11.561 13.927 -3.142 185 H GLY 26 H GLY 26 15.874 12.364 -1.344 186 1HA GLY 26 2HA GLY 26 17.064 11.224 0.250 187 2HA GLY 26 1HA GLY 26 15.537 11.081 1.097 188 H HIS 27 H HIS 27 15.031 9.081 1.618 189 HA HIS 27 HA HIS 27 14.646 6.856 1.570 190 1HB HIS 27 2HB HIS 27 15.147 7.073 -1.410 191 2HB HIS 27 1HB HIS 27 14.412 5.695 -0.592 192 HD1 HIS 27 HD1 HIS 27 12.603 7.585 1.292 193 HD2 HIS 27 HD2 HIS 27 12.836 7.694 -2.856 194 HE1 HIS 27 HE1 HIS 27 10.466 8.664 0.526 195 HE2 HIS 27 HE2 HIS 27 10.589 8.636 -1.988 196 HA PRO 28 HA PRO 28 19.070 5.593 1.682 197 1HB PRO 28 2HB PRO 28 19.034 4.768 4.270 198 2HB PRO 28 1HB PRO 28 19.370 6.436 3.805 199 1HG PRO 28 2HG PRO 28 16.840 5.232 4.853 200 2HG PRO 28 1HG PRO 28 17.566 6.809 5.216 201 1HD PRO 28 2HD PRO 28 15.478 6.447 3.464 202 2HD PRO 28 1HD PRO 28 16.623 7.800 3.373 203 H ARG 29 H ARG 29 16.728 3.852 3.737 204 HA ARG 29 HA ARG 29 15.839 2.016 1.898 205 1HB ARG 29 2HB ARG 29 18.294 1.229 2.088 206 2HB ARG 29 1HB ARG 29 17.822 0.605 3.666 207 1HG ARG 29 2HG ARG 29 17.628 -1.154 2.060 208 2HG ARG 29 1HG ARG 29 16.010 -0.690 2.551 209 1HD ARG 29 2HD ARG 29 15.642 0.499 0.532 210 2HD ARG 29 1HD ARG 29 17.346 0.416 0.087 211 HE ARG 29 HE ARG 29 16.276 -2.191 0.311 212 1HH1 ARG 29 1HH1 ARG 29 16.207 0.571 -1.737 213 2HH1 ARG 29 2HH1 ARG 29 15.867 -0.343 -3.158 214 1HH2 ARG 29 1HH2 ARG 29 15.840 -3.367 -1.516 215 2HH2 ARG 29 2HH2 ARG 29 15.660 -2.563 -3.036 216 H VAL 30 H VAL 30 14.062 2.625 3.005 217 HA VAL 30 HA VAL 30 13.562 1.304 5.598 218 HB VAL 30 HB VAL 30 12.507 4.028 4.757 219 1HG1 VAL 30 1HG1 VAL 30 11.568 4.144 7.025 220 2HG1 VAL 30 2HG1 VAL 30 12.115 2.496 7.334 221 3HG1 VAL 30 3HG1 VAL 30 10.886 2.801 6.105 222 1HG2 VAL 30 1HG2 VAL 30 13.874 4.927 6.583 223 2HG2 VAL 30 2HG2 VAL 30 14.874 4.130 5.369 224 3HG2 VAL 30 3HG2 VAL 30 14.526 3.317 6.895 225 H TRP 31 H TRP 31 11.675 0.109 5.671 226 HA TRP 31 HA TRP 31 10.079 0.094 3.175 227 1HB TRP 31 2HB TRP 31 10.831 -2.204 4.990 228 2HB TRP 31 1HB TRP 31 9.709 -2.335 3.641 229 HD1 TRP 31 HD1 TRP 31 13.452 -1.799 4.372 230 HE1 TRP 31 HE1 TRP 31 14.781 -2.370 2.244 231 HE3 TRP 31 HE3 TRP 31 9.550 -2.490 1.138 232 HZ2 TRP 31 HZ2 TRP 31 14.244 -3.029 -0.452 233 HZ3 TRP 31 HZ3 TRP 31 10.042 -3.091 -1.198 234 HH2 TRP 31 HH2 TRP 31 12.344 -3.353 -1.976 235 H LEU 32 H LEU 32 7.937 0.254 3.267 236 HA LEU 32 HA LEU 32 6.569 -0.076 5.866 237 1HB LEU 32 2HB LEU 32 6.137 1.808 3.604 238 2HB LEU 32 1HB LEU 32 4.702 1.200 4.401 239 HG LEU 32 HG LEU 32 5.471 2.090 6.546 240 1HD1 LEU 32 1HD1 LEU 32 7.449 3.560 6.639 241 2HD1 LEU 32 2HD1 LEU 32 7.859 3.076 4.993 242 3HD1 LEU 32 3HD1 LEU 32 7.858 1.882 6.288 243 1HD2 LEU 32 1HD2 LEU 32 5.550 4.132 4.319 244 2HD2 LEU 32 2HD2 LEU 32 5.272 4.480 6.026 245 3HD2 LEU 32 3HD2 LEU 32 4.103 3.517 5.125 246 H GLN 33 H GLN 33 4.721 -1.338 5.980 247 HA GLN 33 HA GLN 33 4.344 -3.215 3.746 248 1HB GLN 33 2HB GLN 33 4.998 -4.290 5.809 249 2HB GLN 33 1HB GLN 33 3.753 -3.440 6.709 250 1HG GLN 33 2HG GLN 33 2.823 -5.522 6.504 251 2HG GLN 33 1HG GLN 33 2.112 -4.699 5.122 252 1HE2 GLN 33 1HE2 GLN 33 4.608 -4.897 3.528 253 2HE2 GLN 33 2HE2 GLN 33 4.710 -6.548 3.056 254 H ILE 34 H ILE 34 2.590 -2.944 2.512 255 HA ILE 34 HA ILE 34 0.395 -1.265 3.270 256 HB ILE 34 HB ILE 34 0.521 -3.177 0.928 257 1HG1 ILE 34 2HG1 ILE 34 1.294 -0.248 1.021 258 2HG1 ILE 34 1HG1 ILE 34 2.430 -1.585 0.908 259 1HG2 ILE 34 1HG2 ILE 34 -1.158 -1.658 -0.063 260 2HG2 ILE 34 2HG2 ILE 34 -1.187 -0.741 1.442 261 3HG2 ILE 34 3HG2 ILE 34 -1.728 -2.419 1.422 262 1HD1 ILE 34 1HD1 ILE 34 0.358 -0.827 -1.141 263 2HD1 ILE 34 2HD1 ILE 34 1.466 -2.194 -1.261 264 3HD1 ILE 34 3HD1 ILE 34 2.096 -0.548 -1.249 265 HA PRO 35 HA PRO 35 -1.773 -4.727 5.260 266 1HB PRO 35 2HB PRO 35 -3.643 -3.270 6.529 267 2HB PRO 35 1HB PRO 35 -1.962 -3.291 7.080 268 1HG PRO 35 2HG PRO 35 -3.379 -1.243 5.404 269 2HG PRO 35 1HG PRO 35 -2.298 -0.989 6.785 270 1HD PRO 35 2HD PRO 35 -1.486 -0.777 4.181 271 2HD PRO 35 1HD PRO 35 -0.398 -1.258 5.496 272 H GLU 36 H GLU 36 -3.338 -5.990 4.370 273 HA GLU 36 HA GLU 36 -4.910 -4.971 2.174 274 1HB GLU 36 2HB GLU 36 -5.801 -7.318 2.060 275 2HB GLU 36 1HB GLU 36 -4.056 -7.175 1.908 276 1HG GLU 36 2HG GLU 36 -3.831 -7.806 4.288 277 2HG GLU 36 1HG GLU 36 -5.579 -8.044 4.363 278 H ASP 37 H ASP 37 -5.354 -5.056 5.502 279 HA ASP 37 HA ASP 37 -8.179 -5.227 5.683 280 1HB ASP 37 2HB ASP 37 -6.716 -5.417 7.642 281 2HB ASP 37 1HB ASP 37 -6.182 -3.753 7.427 282 H THR 38 H THR 38 -6.047 -2.357 5.661 283 HA THR 38 HA THR 38 -8.221 -0.524 5.144 284 HB THR 38 HB THR 38 -6.524 1.217 5.081 285 HG1 THR 38 HG1 THR 38 -4.338 0.730 5.033 286 1HG2 THR 38 1HG2 THR 38 -7.171 0.420 7.306 287 2HG2 THR 38 2HG2 THR 38 -5.479 0.916 7.281 288 3HG2 THR 38 3HG2 THR 38 -5.895 -0.797 7.247 289 H GLY 39 H GLY 39 -5.493 -1.860 3.338 290 1HA GLY 39 2HA GLY 39 -5.624 -2.371 1.003 291 2HA GLY 39 1HA GLY 39 -6.797 -1.079 0.811 292 H TRP 40 H TRP 40 -4.415 0.088 2.806 293 HA TRP 40 HA TRP 40 -2.491 0.868 0.807 294 1HB TRP 40 2HB TRP 40 -3.013 3.302 0.896 295 2HB TRP 40 1HB TRP 40 -4.278 2.352 0.125 296 HD1 TRP 40 HD1 TRP 40 -6.662 2.378 1.223 297 HE1 TRP 40 HE1 TRP 40 -7.708 3.700 3.166 298 HE3 TRP 40 HE3 TRP 40 -2.406 4.337 3.277 299 HZ2 TRP 40 HZ2 TRP 40 -6.853 5.343 5.289 300 HZ3 TRP 40 HZ3 TRP 40 -2.611 5.772 5.264 301 HH2 TRP 40 HH2 TRP 40 -4.787 6.264 6.246 302 H VAL 41 H VAL 41 -0.773 2.224 1.610 303 HA VAL 41 HA VAL 41 -0.868 3.081 4.404 304 HB VAL 41 HB VAL 41 0.254 0.824 4.411 305 1HG1 VAL 41 1HG1 VAL 41 2.449 0.534 3.462 306 2HG1 VAL 41 2HG1 VAL 41 2.475 2.207 2.905 307 3HG1 VAL 41 3HG1 VAL 41 1.346 1.061 2.189 308 1HG2 VAL 41 1HG2 VAL 41 1.988 3.174 5.199 309 2HG2 VAL 41 2HG2 VAL 41 2.173 1.522 5.789 310 3HG2 VAL 41 3HG2 VAL 41 0.716 2.439 6.176 311 H GLU 42 H GLU 42 0.150 5.068 4.672 312 HA GLU 42 HA GLU 42 1.356 6.155 2.203 313 1HB GLU 42 2HB GLU 42 0.559 8.379 2.961 314 2HB GLU 42 1HB GLU 42 -0.730 7.231 2.631 315 1HG GLU 42 2HG GLU 42 -0.954 6.818 5.047 316 2HG GLU 42 1HG GLU 42 0.297 8.024 5.351 317 H CYS 43 H CYS 43 3.204 7.282 2.218 318 HA CYS 43 HA CYS 43 5.006 6.948 4.419 319 1HB CYS 43 2HB CYS 43 5.855 6.867 2.145 320 2HB CYS 43 1HB CYS 43 5.276 8.497 1.829 321 HG CYS 43 HG CYS 43 8.048 7.475 3.427 322 HA PRO 44 HA PRO 44 3.550 10.677 6.559 323 1HB PRO 44 2HB PRO 44 5.967 10.111 8.208 324 2HB PRO 44 1HB PRO 44 4.292 10.367 8.714 325 1HG PRO 44 2HG PRO 44 5.354 7.925 8.741 326 2HG PRO 44 1HG PRO 44 3.673 8.174 8.228 327 1HD PRO 44 2HD PRO 44 6.118 7.695 6.555 328 2HD PRO 44 1HD PRO 44 4.473 7.049 6.361 329 H TYR 45 H TYR 45 6.565 10.167 5.003 330 HA TYR 45 HA TYR 45 7.643 12.802 5.588 331 1HB TYR 45 2HB TYR 45 8.664 10.553 3.837 332 2HB TYR 45 1HB TYR 45 9.545 12.040 4.166 333 HD1 TYR 45 HD2 TYR 45 8.312 8.888 5.630 334 HD2 TYR 45 HD1 TYR 45 10.631 12.398 6.304 335 HE1 TYR 45 HE2 TYR 45 9.233 7.883 7.674 336 HE2 TYR 45 HE1 TYR 45 11.555 11.397 8.350 337 HH TYR 45 HH TYR 45 11.266 8.117 9.093 338 H CYS 46 H CYS 46 6.585 11.038 2.653 339 HA CYS 46 HA CYS 46 6.517 13.599 1.189 340 1HB CYS 46 2HB CYS 46 7.850 11.807 0.174 341 2HB CYS 46 1HB CYS 46 6.439 10.758 0.144 342 HG CYS 46 HG CYS 46 5.785 13.601 -1.410 343 H ASP 47 H ASP 47 4.410 11.644 2.837 344 HA ASP 47 HA ASP 47 2.153 11.545 3.036 345 1HB ASP 47 2HB ASP 47 2.208 13.880 1.114 346 2HB ASP 47 1HB ASP 47 0.767 13.315 1.956 347 H CYS 48 H CYS 48 3.710 10.397 0.557 348 HA CYS 48 HA CYS 48 1.689 9.985 -1.421 349 1HB CYS 48 2HB CYS 48 3.344 8.244 -2.274 350 2HB CYS 48 1HB CYS 48 3.929 9.902 -2.182 351 HG CYS 48 HG CYS 48 5.892 7.933 -1.419 352 H LYS 49 H LYS 49 0.006 8.696 -1.236 353 HA LYS 49 HA LYS 49 -0.112 6.629 0.823 354 1HB LYS 49 2HB LYS 49 -1.903 8.407 0.431 355 2HB LYS 49 1HB LYS 49 -2.310 7.544 -1.044 356 1HG LYS 49 2HG LYS 49 -2.739 5.515 0.378 357 2HG LYS 49 1HG LYS 49 -2.559 6.561 1.790 358 1HD LYS 49 2HD LYS 49 -4.635 6.752 -0.401 359 2HD LYS 49 1HD LYS 49 -4.904 6.392 1.304 360 1HE LYS 49 2HE LYS 49 -3.815 9.014 0.269 361 2HE LYS 49 1HE LYS 49 -5.515 8.724 0.624 362 1HZ LYS 49 1HZ LYS 49 -4.990 8.386 2.915 363 2HZ LYS 49 2HZ LYS 49 -4.294 9.842 2.428 364 3HZ LYS 49 3HZ LYS 49 -3.328 8.466 2.621 365 H TYR 50 H TYR 50 0.473 4.582 0.272 366 HA TYR 50 HA TYR 50 0.386 3.808 -2.556 367 1HB TYR 50 2HB TYR 50 1.814 2.531 -0.209 368 2HB TYR 50 1HB TYR 50 1.882 1.945 -1.869 369 HD1 TYR 50 HD1 TYR 50 2.763 3.609 -3.654 370 HD2 TYR 50 HD2 TYR 50 3.391 4.107 0.529 371 HE1 TYR 50 HE1 TYR 50 4.663 5.093 -4.121 372 HE2 TYR 50 HE2 TYR 50 5.291 5.601 0.067 373 HH TYR 50 HH TYR 50 6.932 5.953 -1.822 374 H VAL 51 H VAL 51 -1.585 3.046 -3.041 375 HA VAL 51 HA VAL 51 -3.014 1.183 -1.342 376 HB VAL 51 HB VAL 51 -3.568 2.154 -4.160 377 1HG1 VAL 51 1HG1 VAL 51 -4.547 -0.071 -3.838 378 2HG1 VAL 51 2HG1 VAL 51 -5.800 1.167 -3.920 379 3HG1 VAL 51 3HG1 VAL 51 -5.337 0.485 -2.361 380 1HG2 VAL 51 1HG2 VAL 51 -3.765 3.893 -2.456 381 2HG2 VAL 51 2HG2 VAL 51 -4.856 2.871 -1.519 382 3HG2 VAL 51 3HG2 VAL 51 -5.351 3.470 -3.103 383 H LEU 52 H LEU 52 -3.290 -1.019 -1.670 384 HA LEU 52 HA LEU 52 -1.322 -2.354 -3.362 385 1HB LEU 52 2HB LEU 52 -1.582 -3.132 -1.076 386 2HB LEU 52 1HB LEU 52 -3.292 -3.423 -1.334 387 HG LEU 52 HG LEU 52 -2.703 -5.196 -2.985 388 1HD1 LEU 52 1HD1 LEU 52 0.123 -4.677 -2.056 389 2HD1 LEU 52 2HD1 LEU 52 -0.515 -4.394 -3.676 390 3HD1 LEU 52 3HD1 LEU 52 -0.395 -6.038 -3.052 391 1HD2 LEU 52 1HD2 LEU 52 -1.506 -5.553 -0.233 392 2HD2 LEU 52 2HD2 LEU 52 -1.959 -6.852 -1.337 393 3HD2 LEU 52 3HD2 LEU 52 -3.198 -5.790 -0.670 394 H LYS 53 H LYS 53 -1.783 -3.095 -5.348 395 HA LYS 53 HA LYS 53 -4.428 -3.162 -6.421 396 1HB LYS 53 2HB LYS 53 -2.126 -2.877 -7.638 397 2HB LYS 53 1HB LYS 53 -2.100 -4.635 -7.651 398 1HG LYS 53 2HG LYS 53 -4.391 -3.032 -8.777 399 2HG LYS 53 1HG LYS 53 -2.982 -3.488 -9.734 400 1HD LYS 53 2HD LYS 53 -3.462 -5.839 -9.402 401 2HD LYS 53 1HD LYS 53 -4.784 -5.447 -8.299 402 1HE LYS 53 2HE LYS 53 -4.703 -4.609 -11.199 403 2HE LYS 53 1HE LYS 53 -5.515 -6.060 -10.615 404 1HZ LYS 53 1HZ LYS 53 -7.017 -4.140 -10.881 405 2HZ LYS 53 2HZ LYS 53 -6.152 -3.307 -9.689 406 3HZ LYS 53 3HZ LYS 53 -6.978 -4.725 -9.295 407 H GLY 54 H GLY 54 -5.899 -4.755 -6.285 408 1HA GLY 54 2HA GLY 54 -6.692 -6.973 -6.081 409 2HA GLY 54 1HA GLY 54 -5.103 -7.471 -5.514 410 H SER 55 H SER 55 -7.486 -5.013 -4.477 411 HA SER 55 HA SER 55 -7.774 -6.245 -1.870 412 1HB SER 55 2HB SER 55 -6.840 -4.488 -0.549 413 2HB SER 55 1HB SER 55 -5.625 -4.851 -1.775 414 HG SER 55 HG SER 55 -5.896 -2.929 -2.626 415 H LYS 56 H LYS 56 -8.959 -4.520 -0.396 416 HA LYS 56 HA LYS 56 -11.497 -4.048 -1.542 417 1HB LYS 56 2HB LYS 56 -11.152 -4.625 0.800 418 2HB LYS 56 1HB LYS 56 -10.260 -3.137 1.061 419 1HG LYS 56 2HG LYS 56 -12.234 -1.817 0.818 420 2HG LYS 56 1HG LYS 56 -13.166 -3.212 0.263 421 1HD LYS 56 2HD LYS 56 -13.584 -2.602 2.647 422 2HD LYS 56 1HD LYS 56 -13.011 -4.256 2.426 423 1HE LYS 56 2HE LYS 56 -10.689 -3.404 2.935 424 2HE LYS 56 1HE LYS 56 -11.432 -1.871 3.390 425 1HZ LYS 56 1HZ LYS 56 -11.022 -3.326 5.293 426 2HZ LYS 56 2HZ LYS 56 -12.041 -4.499 4.629 427 3HZ LYS 56 3HZ LYS 56 -12.671 -3.002 5.102 428 H ALA 57 H ALA 57 -8.651 -2.128 -1.519 429 HA ALA 57 HA ALA 57 -10.143 0.344 -2.102 430 1HB ALA 57 1HB ALA 57 -8.318 0.486 -0.464 431 2HB ALA 57 2HB ALA 57 -8.010 1.493 -1.877 432 3HB ALA 57 3HB ALA 57 -7.174 -0.049 -1.696 433 H ASP 58 H ASP 58 -9.221 -2.233 -3.803 434 HA ASP 58 HA ASP 58 -8.448 -0.715 -6.215 435 1HB ASP 58 2HB ASP 58 -6.566 -2.022 -5.533 436 2HB ASP 58 1HB ASP 58 -7.567 -3.430 -5.222 437 H ALA 59 H ALA 59 -8.932 -2.188 -8.257 438 HA ALA 59 HA ALA 59 -10.421 -3.175 -9.644 439 1HB ALA 59 1HB ALA 59 -12.041 -4.792 -8.795 440 2HB ALA 59 2HB ALA 59 -11.733 -4.252 -7.143 441 3HB ALA 59 3HB ALA 59 -10.455 -5.043 -8.065 442 H LEU 60 H LEU 60 -11.159 -1.183 -10.369 443 HA LEU 60 HA LEU 60 -13.282 0.177 -8.923 444 1HB LEU 60 2HB LEU 60 -11.786 0.918 -11.445 445 2HB LEU 60 1HB LEU 60 -13.027 1.911 -10.707 446 HG LEU 60 HG LEU 60 -11.589 2.032 -8.635 447 1HD1 LEU 60 1HD1 LEU 60 -9.225 1.504 -8.814 448 2HD1 LEU 60 2HD1 LEU 60 -9.468 0.859 -10.438 449 3HD1 LEU 60 3HD1 LEU 60 -10.202 0.057 -9.049 450 1HD2 LEU 60 1HD2 LEU 60 -11.683 3.879 -10.212 451 2HD2 LEU 60 2HD2 LEU 60 -10.416 3.137 -11.192 452 3HD2 LEU 60 3HD2 LEU 60 -10.055 3.706 -9.562 453 H GLU 61 H GLU 61 -14.934 -1.429 -9.209 454 HA GLU 61 HA GLU 61 -15.910 -2.330 -11.696 455 1HB GLU 61 2HB GLU 61 -17.412 -1.953 -9.093 456 2HB GLU 61 1HB GLU 61 -17.945 -2.941 -10.447 457 1HG GLU 61 2HG GLU 61 -16.037 -4.422 -10.147 458 2HG GLU 61 1HG GLU 61 -15.444 -3.414 -8.828 459 H HIS 62 H HIS 62 -15.974 0.759 -10.433 460 HA HIS 62 HA HIS 62 -18.369 1.590 -11.906 461 1HB HIS 62 2HB HIS 62 -17.988 3.787 -10.698 462 2HB HIS 62 1HB HIS 62 -18.383 2.416 -9.667 463 HD1 HIS 62 HD1 HIS 62 -16.313 1.349 -8.326 464 HD2 HIS 62 HD2 HIS 62 -15.648 5.065 -10.072 465 HE1 HIS 62 HE1 HIS 62 -14.242 2.250 -7.233 466 HE2 HIS 62 HE2 HIS 62 -13.933 4.541 -8.201 467 H HIS 63 H HIS 63 -15.619 0.879 -13.041 468 HA HIS 63 HA HIS 63 -15.546 3.175 -14.859 469 1HB HIS 63 2HB HIS 63 -13.170 2.035 -13.405 470 2HB HIS 63 1HB HIS 63 -12.972 2.802 -14.975 471 HD1 HIS 63 HD1 HIS 63 -13.321 5.374 -15.091 472 HD2 HIS 63 HD2 HIS 63 -13.677 3.771 -11.279 473 HE1 HIS 63 HE1 HIS 63 -13.228 7.329 -13.529 474 HE2 HIS 63 HE2 HIS 63 -13.190 6.307 -11.241 475 H HIS 64 H HIS 64 -15.115 2.710 -16.978 476 HA HIS 64 HA HIS 64 -14.830 1.561 -18.902 477 1HB HIS 64 2HB HIS 64 -12.684 0.920 -17.577 478 2HB HIS 64 1HB HIS 64 -13.437 -0.662 -17.427 479 HD1 HIS 64 HD1 HIS 64 -11.574 1.486 -19.746 480 HD2 HIS 64 HD2 HIS 64 -13.834 -1.996 -19.977 481 HE1 HIS 64 HE1 HIS 64 -11.015 0.467 -21.969 482 HE2 HIS 64 HE2 HIS 64 -12.341 -1.668 -22.063 483 H HIS 65 H HIS 65 -15.076 -1.279 -16.749 484 HA HIS 65 HA HIS 65 -17.782 -1.877 -17.319 485 1HB HIS 65 2HB HIS 65 -16.814 -2.350 -19.580 486 2HB HIS 65 1HB HIS 65 -15.783 -3.574 -18.846 487 HD1 HIS 65 HD1 HIS 65 -16.865 -5.839 -18.260 488 HD2 HIS 65 HD2 HIS 65 -19.556 -3.043 -19.759 489 HE1 HIS 65 HE1 HIS 65 -18.963 -7.118 -18.763 490 HE2 HIS 65 HE2 HIS 65 -20.588 -5.409 -19.629 491 H HIS 66 H HIS 66 -18.504 -3.310 -15.817 492 HA HIS 66 HA HIS 66 -16.470 -4.749 -14.229 493 1HB HIS 66 2HB HIS 66 -18.196 -4.801 -12.421 494 2HB HIS 66 1HB HIS 66 -17.686 -3.178 -12.869 495 HD1 HIS 66 HD1 HIS 66 -19.511 -1.573 -13.315 496 HD2 HIS 66 HD2 HIS 66 -20.807 -5.507 -13.650 497 HE1 HIS 66 HE1 HIS 66 -21.987 -1.433 -13.695 498 HE2 HIS 66 HE2 HIS 66 -22.773 -3.822 -13.688 499 H HIS 67 H HIS 67 -17.022 -6.859 -13.392 500 HA HIS 67 HA HIS 67 -18.231 -8.583 -15.333 501 1HB HIS 67 2HB HIS 67 -17.789 -10.336 -13.454 502 2HB HIS 67 1HB HIS 67 -16.418 -9.570 -14.248 503 HD1 HIS 67 HD1 HIS 67 -18.432 -9.252 -11.043 504 HD2 HIS 67 HD2 HIS 67 -14.673 -8.340 -12.545 505 HE1 HIS 67 HE1 HIS 67 -17.121 -8.386 -9.086 506 HE2 HIS 67 HE2 HIS 67 -14.922 -7.660 -10.065 Start of MODEL 20 1 1H MET 1 1H MET 1 -8.995 27.282 1.076 2 2H MET 1 2H MET 1 -8.069 25.891 1.310 3 3H MET 1 3H MET 1 -9.344 25.878 0.203 4 HA MET 1 HA MET 1 -8.224 27.441 -1.207 5 1HB MET 1 2HB MET 1 -7.071 28.595 0.700 6 2HB MET 1 1HB MET 1 -5.932 27.259 0.767 7 1HG MET 1 2HG MET 1 -6.348 29.095 -1.589 8 2HG MET 1 1HG MET 1 -5.024 29.195 -0.427 9 1HE MET 1 1HE MET 1 -3.274 27.929 -3.717 10 2HE MET 1 2HE MET 1 -3.288 29.175 -2.468 11 3HE MET 1 3HE MET 1 -4.627 29.055 -3.610 12 H THR 2 H THR 2 -6.310 24.995 0.593 13 HA THR 2 HA THR 2 -4.930 24.038 -1.695 14 HB THR 2 HB THR 2 -4.212 22.154 -0.253 15 HG1 THR 2 HG1 THR 2 -4.959 22.447 2.059 16 1HG2 THR 2 1HG2 THR 2 -4.105 24.857 1.105 17 2HG2 THR 2 2HG2 THR 2 -2.998 24.280 -0.141 18 3HG2 THR 2 3HG2 THR 2 -3.035 23.494 1.437 19 H ILE 3 H ILE 3 -5.205 22.225 -2.951 20 HA ILE 3 HA ILE 3 -7.890 21.045 -3.003 21 HB ILE 3 HB ILE 3 -7.226 20.098 -5.183 22 1HG1 ILE 3 2HG1 ILE 3 -4.608 21.563 -4.719 23 2HG1 ILE 3 1HG1 ILE 3 -4.814 19.815 -4.718 24 1HG2 ILE 3 1HG2 ILE 3 -7.112 22.205 -6.421 25 2HG2 ILE 3 2HG2 ILE 3 -6.681 23.058 -4.938 26 3HG2 ILE 3 3HG2 ILE 3 -8.267 22.302 -5.093 27 1HD1 ILE 3 1HD1 ILE 3 -3.869 20.490 -6.803 28 2HD1 ILE 3 2HD1 ILE 3 -5.147 21.677 -7.057 29 3HD1 ILE 3 3HD1 ILE 3 -5.526 19.954 -7.087 30 H GLN 4 H GLN 4 -5.090 20.390 -1.480 31 HA GLN 4 HA GLN 4 -4.252 18.627 -0.351 32 1HB GLN 4 2HB GLN 4 -6.650 17.099 -1.380 33 2HB GLN 4 1HB GLN 4 -5.532 16.521 -0.152 34 1HG GLN 4 2HG GLN 4 -6.186 18.411 1.296 35 2HG GLN 4 1HG GLN 4 -7.348 18.920 0.071 36 1HE2 GLN 4 1HE2 GLN 4 -8.072 16.137 -0.584 37 2HE2 GLN 4 2HE2 GLN 4 -9.059 15.593 0.721 38 H ALA 5 H ALA 5 -5.642 17.047 -3.228 39 HA ALA 5 HA ALA 5 -4.763 15.600 -4.750 40 1HB ALA 5 1HB ALA 5 -3.695 17.710 -5.481 41 2HB ALA 5 2HB ALA 5 -2.728 16.285 -5.856 42 3HB ALA 5 3HB ALA 5 -2.289 17.313 -4.493 43 HA PRO 6 HA PRO 6 -2.404 13.265 -1.418 44 1HB PRO 6 2HB PRO 6 -4.621 11.336 -1.595 45 2HB PRO 6 1HB PRO 6 -3.945 12.136 -0.174 46 1HG PRO 6 2HG PRO 6 -6.387 12.759 -1.136 47 2HG PRO 6 1HG PRO 6 -5.336 13.970 -0.376 48 1HD PRO 6 2HD PRO 6 -5.831 13.455 -3.297 49 2HD PRO 6 1HD PRO 6 -5.723 15.005 -2.428 50 H GLU 7 H GLU 7 -0.875 12.809 -3.014 51 HA GLU 7 HA GLU 7 -0.937 11.359 -5.284 52 1HB GLU 7 2HB GLU 7 1.129 12.293 -4.515 53 2HB GLU 7 1HB GLU 7 1.147 11.248 -3.101 54 1HG GLU 7 2HG GLU 7 2.764 10.516 -4.782 55 2HG GLU 7 1HG GLU 7 1.523 9.298 -4.511 56 H THR 8 H THR 8 -2.107 9.607 -5.672 57 HA THR 8 HA THR 8 -2.120 7.360 -3.773 58 HB THR 8 HB THR 8 -3.897 7.946 -6.157 59 HG1 THR 8 HG1 THR 8 -4.172 9.178 -4.147 60 1HG2 THR 8 1HG2 THR 8 -4.054 5.653 -4.183 61 2HG2 THR 8 2HG2 THR 8 -3.598 5.520 -5.882 62 3HG2 THR 8 3HG2 THR 8 -5.232 6.013 -5.444 63 H LYS 9 H LYS 9 -0.532 5.927 -4.118 64 HA LYS 9 HA LYS 9 0.435 5.480 -6.858 65 1HB LYS 9 2HB LYS 9 1.796 4.784 -4.241 66 2HB LYS 9 1HB LYS 9 2.502 4.688 -5.853 67 1HG LYS 9 2HG LYS 9 2.315 7.100 -6.101 68 2HG LYS 9 1HG LYS 9 1.562 7.213 -4.513 69 1HD LYS 9 2HD LYS 9 3.775 7.795 -4.070 70 2HD LYS 9 1HD LYS 9 3.751 6.079 -3.665 71 1HE LYS 9 2HE LYS 9 4.622 7.164 -6.345 72 2HE LYS 9 1HE LYS 9 5.729 6.843 -5.016 73 1HZ LYS 9 1HZ LYS 9 5.100 4.516 -5.093 74 2HZ LYS 9 2HZ LYS 9 5.662 5.022 -6.604 75 3HZ LYS 9 3HZ LYS 9 4.008 4.820 -6.350 76 H ILE 10 H ILE 10 -0.981 3.989 -7.587 77 HA ILE 10 HA ILE 10 -1.728 1.670 -6.046 78 HB ILE 10 HB ILE 10 -2.233 2.295 -8.968 79 1HG1 ILE 10 2HG1 ILE 10 -3.984 2.661 -6.520 80 2HG1 ILE 10 1HG1 ILE 10 -3.193 3.954 -7.415 81 1HG2 ILE 10 1HG2 ILE 10 -2.419 -0.100 -8.511 82 2HG2 ILE 10 2HG2 ILE 10 -4.005 0.603 -8.825 83 3HG2 ILE 10 3HG2 ILE 10 -3.520 0.231 -7.172 84 1HD1 ILE 10 1HD1 ILE 10 -4.542 3.386 -9.384 85 2HD1 ILE 10 2HD1 ILE 10 -5.528 3.832 -7.991 86 3HD1 ILE 10 3HD1 ILE 10 -5.358 2.137 -8.443 87 H VAL 11 H VAL 11 -0.102 0.300 -5.631 88 HA VAL 11 HA VAL 11 1.778 -0.452 -7.776 89 HB VAL 11 HB VAL 11 3.279 -1.209 -5.969 90 1HG1 VAL 11 1HG1 VAL 11 3.847 1.012 -5.073 91 2HG1 VAL 11 2HG1 VAL 11 2.286 1.627 -5.619 92 3HG1 VAL 11 3HG1 VAL 11 3.478 1.076 -6.796 93 1HG2 VAL 11 1HG2 VAL 11 2.750 -0.665 -3.617 94 2HG2 VAL 11 2HG2 VAL 11 1.620 -1.837 -4.294 95 3HG2 VAL 11 3HG2 VAL 11 1.136 -0.151 -4.109 96 H ASP 12 H ASP 12 2.522 -2.706 -7.857 97 HA ASP 12 HA ASP 12 0.323 -4.576 -7.398 98 1HB ASP 12 2HB ASP 12 2.964 -4.975 -8.823 99 2HB ASP 12 1HB ASP 12 1.645 -6.140 -8.776 100 H LYS 13 H LYS 13 2.733 -3.502 -5.502 101 HA LYS 13 HA LYS 13 3.351 -6.149 -4.329 102 1HB LYS 13 2HB LYS 13 5.014 -3.621 -4.197 103 2HB LYS 13 1HB LYS 13 5.441 -5.179 -3.497 104 1HG LYS 13 2HG LYS 13 5.534 -6.156 -5.744 105 2HG LYS 13 1HG LYS 13 5.113 -4.589 -6.436 106 1HD LYS 13 2HD LYS 13 7.516 -4.953 -6.579 107 2HD LYS 13 1HD LYS 13 7.168 -3.623 -5.471 108 1HE LYS 13 2HE LYS 13 8.901 -5.080 -4.569 109 2HE LYS 13 1HE LYS 13 7.452 -5.140 -3.565 110 1HZ LYS 13 1HZ LYS 13 8.451 -7.342 -3.982 111 2HZ LYS 13 2HZ LYS 13 8.144 -7.158 -5.636 112 3HZ LYS 13 3HZ LYS 13 6.858 -7.237 -4.544 113 H SER 14 H SER 14 3.437 -6.327 -2.040 114 HA SER 14 HA SER 14 1.710 -4.444 -0.624 115 1HB SER 14 2HB SER 14 2.974 -7.018 0.372 116 2HB SER 14 1HB SER 14 1.755 -6.067 1.221 117 HG SER 14 HG SER 14 0.233 -6.759 -0.127 118 H ARG 15 H ARG 15 5.079 -5.159 -0.912 119 HA ARG 15 HA ARG 15 5.680 -3.388 1.373 120 1HB ARG 15 2HB ARG 15 7.352 -5.588 0.137 121 2HB ARG 15 1HB ARG 15 7.893 -4.524 1.431 122 1HG ARG 15 2HG ARG 15 6.219 -5.376 2.918 123 2HG ARG 15 1HG ARG 15 5.482 -6.316 1.622 124 1HD ARG 15 2HD ARG 15 7.449 -7.723 1.479 125 2HD ARG 15 1HD ARG 15 8.278 -6.730 2.680 126 HE ARG 15 HE ARG 15 6.348 -7.453 4.190 127 1HH1 ARG 15 1HH1 ARG 15 7.654 -9.421 1.687 128 2HH1 ARG 15 2HH1 ARG 15 7.240 -10.897 2.481 129 1HH2 ARG 15 1HH2 ARG 15 5.814 -9.357 5.202 130 2HH2 ARG 15 2HH2 ARG 15 6.202 -10.859 4.439 131 H VAL 16 H VAL 16 6.248 -1.419 0.789 132 HA VAL 16 HA VAL 16 7.779 -1.011 -1.713 133 HB VAL 16 HB VAL 16 5.674 0.862 -0.588 134 1HG1 VAL 16 1HG1 VAL 16 5.957 2.083 -2.707 135 2HG1 VAL 16 2HG1 VAL 16 7.252 0.977 -3.166 136 3HG1 VAL 16 3HG1 VAL 16 7.453 2.041 -1.774 137 1HG2 VAL 16 1HG2 VAL 16 4.317 0.216 -2.538 138 2HG2 VAL 16 2HG2 VAL 16 4.649 -1.164 -1.491 139 3HG2 VAL 16 3HG2 VAL 16 5.545 -0.965 -2.998 140 H ALA 17 H ALA 17 9.534 0.332 -1.622 141 HA ALA 17 HA ALA 17 10.544 1.123 0.959 142 1HB ALA 17 1HB ALA 17 12.517 1.868 -0.273 143 2HB ALA 17 2HB ALA 17 11.664 1.630 -1.800 144 3HB ALA 17 3HB ALA 17 12.031 0.247 -0.768 145 H CYS 18 H CYS 18 9.468 2.815 1.866 146 HA CYS 18 HA CYS 18 8.684 5.145 0.370 147 1HB CYS 18 2HB CYS 18 7.365 4.392 2.296 148 2HB CYS 18 1HB CYS 18 8.739 4.679 3.360 149 HG CYS 18 HG CYS 18 6.963 7.056 1.661 150 H ASP 19 H ASP 19 9.268 7.335 1.468 151 HA ASP 19 HA ASP 19 12.205 7.516 1.381 152 1HB ASP 19 2HB ASP 19 11.594 9.968 0.712 153 2HB ASP 19 1HB ASP 19 11.424 8.673 -0.473 154 H GLY 20 H GLY 20 9.756 7.728 3.639 155 1HA GLY 20 2HA GLY 20 11.269 9.755 5.186 156 2HA GLY 20 1HA GLY 20 9.520 9.681 5.204 157 H GLY 21 H GLY 21 11.774 9.356 7.262 158 1HA GLY 21 2HA GLY 21 10.606 6.975 8.580 159 2HA GLY 21 1HA GLY 21 12.348 7.199 8.542 160 H GLU 22 H GLU 22 12.519 9.910 9.017 161 HA GLU 22 HA GLU 22 10.958 10.848 11.201 162 1HB GLU 22 2HB GLU 22 12.194 9.207 12.503 163 2HB GLU 22 1HB GLU 22 13.722 9.762 11.836 164 1HG GLU 22 2HG GLU 22 13.410 11.926 12.965 165 2HG GLU 22 1HG GLU 22 11.899 11.336 13.653 166 H GLY 23 H GLY 23 11.689 13.006 11.923 167 1HA GLY 23 2HA GLY 23 12.518 14.788 10.032 168 2HA GLY 23 1HA GLY 23 12.796 15.024 11.748 169 H ALA 24 H ALA 24 14.754 13.417 12.474 170 HA ALA 24 HA ALA 24 17.064 14.363 10.986 171 1HB ALA 24 1HB ALA 24 17.058 14.476 13.424 172 2HB ALA 24 2HB ALA 24 18.372 13.455 12.840 173 3HB ALA 24 3HB ALA 24 16.916 12.721 13.515 174 H LEU 25 H LEU 25 15.138 11.645 10.749 175 HA LEU 25 HA LEU 25 17.323 10.041 9.569 176 1HB LEU 25 2HB LEU 25 14.700 9.088 10.743 177 2HB LEU 25 1HB LEU 25 15.869 8.057 9.941 178 HG LEU 25 HG LEU 25 16.336 9.571 12.521 179 1HD1 LEU 25 1HD1 LEU 25 15.925 6.623 12.025 180 2HD1 LEU 25 2HD1 LEU 25 14.778 7.717 12.798 181 3HD1 LEU 25 3HD1 LEU 25 16.323 7.367 13.574 182 1HD2 LEU 25 1HD2 LEU 25 18.425 8.301 12.648 183 2HD2 LEU 25 2HD2 LEU 25 18.388 9.337 11.224 184 3HD2 LEU 25 3HD2 LEU 25 18.103 7.605 11.058 185 H GLY 26 H GLY 26 16.360 12.020 8.052 186 1HA GLY 26 2HA GLY 26 14.087 11.343 6.472 187 2HA GLY 26 1HA GLY 26 15.286 12.564 6.089 188 H HIS 27 H HIS 27 13.865 10.012 4.791 189 HA HIS 27 HA HIS 27 14.321 8.513 3.148 190 1HB HIS 27 2HB HIS 27 16.434 10.600 2.544 191 2HB HIS 27 1HB HIS 27 15.995 9.294 1.443 192 HD1 HIS 27 HD1 HIS 27 13.912 11.825 3.413 193 HD2 HIS 27 HD2 HIS 27 14.338 10.325 -0.434 194 HE1 HIS 27 HE1 HIS 27 12.028 12.826 2.102 195 HE2 HIS 27 HE2 HIS 27 12.480 12.117 -0.278 196 HA PRO 28 HA PRO 28 17.977 6.402 5.065 197 1HB PRO 28 2HB PRO 28 16.992 5.260 7.234 198 2HB PRO 28 1HB PRO 28 17.258 7.008 7.213 199 1HG PRO 28 2HG PRO 28 14.705 5.479 7.000 200 2HG PRO 28 1HG PRO 28 15.011 7.054 7.749 201 1HD PRO 28 2HD PRO 28 14.010 6.542 5.108 202 2HD PRO 28 1HD PRO 28 14.414 8.117 5.825 203 H ARG 29 H ARG 29 15.585 5.469 3.206 204 HA ARG 29 HA ARG 29 14.726 3.700 2.275 205 1HB ARG 29 2HB ARG 29 17.446 2.936 2.984 206 2HB ARG 29 1HB ARG 29 16.354 1.602 2.724 207 1HG ARG 29 2HG ARG 29 16.389 3.828 0.765 208 2HG ARG 29 1HG ARG 29 17.651 2.621 0.737 209 1HD ARG 29 2HD ARG 29 14.758 1.864 0.730 210 2HD ARG 29 1HD ARG 29 15.622 2.241 -0.758 211 HE ARG 29 HE ARG 29 16.695 0.188 1.038 212 1HH1 ARG 29 1HH1 ARG 29 15.199 0.959 -1.963 213 2HH1 ARG 29 2HH1 ARG 29 15.621 -0.558 -2.675 214 1HH2 ARG 29 1HH2 ARG 29 17.201 -1.740 0.127 215 2HH2 ARG 29 2HH2 ARG 29 16.743 -2.075 -1.508 216 H VAL 30 H VAL 30 13.015 3.608 3.359 217 HA VAL 30 HA VAL 30 12.752 1.575 5.509 218 HB VAL 30 HB VAL 30 10.748 2.857 6.316 219 1HG1 VAL 30 1HG1 VAL 30 12.885 3.067 7.466 220 2HG1 VAL 30 2HG1 VAL 30 12.023 4.609 7.474 221 3HG1 VAL 30 3HG1 VAL 30 13.370 4.357 6.362 222 1HG2 VAL 30 1HG2 VAL 30 10.484 5.197 5.639 223 2HG2 VAL 30 2HG2 VAL 30 10.269 4.113 4.266 224 3HG2 VAL 30 3HG2 VAL 30 11.776 5.009 4.454 225 H TRP 31 H TRP 31 11.502 -0.125 5.011 226 HA TRP 31 HA TRP 31 9.747 0.063 2.657 227 1HB TRP 31 2HB TRP 31 10.952 -2.332 4.067 228 2HB TRP 31 1HB TRP 31 9.816 -2.449 2.724 229 HD1 TRP 31 HD1 TRP 31 13.263 -0.749 3.385 230 HE1 TRP 31 HE1 TRP 31 14.655 -0.908 1.224 231 HE3 TRP 31 HE3 TRP 31 9.827 -3.070 0.391 232 HZ2 TRP 31 HZ2 TRP 31 14.335 -1.914 -1.401 233 HZ3 TRP 31 HZ3 TRP 31 10.452 -3.604 -1.931 234 HH2 TRP 31 HH2 TRP 31 12.661 -3.035 -2.805 235 H LEU 32 H LEU 32 7.674 0.417 3.037 236 HA LEU 32 HA LEU 32 6.493 -0.279 5.622 237 1HB LEU 32 2HB LEU 32 5.651 1.505 3.359 238 2HB LEU 32 1HB LEU 32 4.476 0.977 4.548 239 HG LEU 32 HG LEU 32 5.829 2.026 6.339 240 1HD1 LEU 32 1HD1 LEU 32 7.628 3.588 5.739 241 2HD1 LEU 32 2HD1 LEU 32 7.550 3.018 4.071 242 3HD1 LEU 32 3HD1 LEU 32 8.036 1.915 5.359 243 1HD2 LEU 32 1HD2 LEU 32 5.097 3.887 4.076 244 2HD2 LEU 32 2HD2 LEU 32 5.318 4.348 5.765 245 3HD2 LEU 32 3HD2 LEU 32 4.002 3.269 5.310 246 H GLN 33 H GLN 33 4.558 -1.447 5.832 247 HA GLN 33 HA GLN 33 4.096 -3.435 3.700 248 1HB GLN 33 2HB GLN 33 4.783 -4.331 5.910 249 2HB GLN 33 1HB GLN 33 3.398 -3.542 6.655 250 1HG GLN 33 2HG GLN 33 2.728 -5.767 6.407 251 2HG GLN 33 1HG GLN 33 1.960 -4.933 5.056 252 1HE2 GLN 33 1HE2 GLN 33 1.809 -6.722 3.737 253 2HE2 GLN 33 2HE2 GLN 33 3.189 -7.509 3.057 254 H ILE 34 H ILE 34 2.277 -3.237 2.543 255 HA ILE 34 HA ILE 34 0.026 -1.657 3.452 256 HB ILE 34 HB ILE 34 0.348 -3.347 0.955 257 1HG1 ILE 34 2HG1 ILE 34 0.515 -0.336 1.323 258 2HG1 ILE 34 1HG1 ILE 34 1.894 -1.401 1.081 259 1HG2 ILE 34 1HG2 ILE 34 -1.626 -2.101 0.123 260 2HG2 ILE 34 2HG2 ILE 34 -1.810 -1.368 1.716 261 3HG2 ILE 34 3HG2 ILE 34 -2.001 -3.110 1.519 262 1HD1 ILE 34 1HD1 ILE 34 -0.329 -0.900 -0.883 263 2HD1 ILE 34 2HD1 ILE 34 1.031 -1.996 -1.131 264 3HD1 ILE 34 3HD1 ILE 34 1.313 -0.262 -0.969 265 HA PRO 35 HA PRO 35 -1.690 -5.399 5.324 266 1HB PRO 35 2HB PRO 35 -3.421 -4.227 6.959 267 2HB PRO 35 1HB PRO 35 -1.685 -4.000 7.211 268 1HG PRO 35 2HG PRO 35 -3.645 -2.175 5.844 269 2HG PRO 35 1HG PRO 35 -2.442 -1.769 7.080 270 1HD PRO 35 2HD PRO 35 -2.027 -1.423 4.389 271 2HD PRO 35 1HD PRO 35 -0.715 -1.715 5.549 272 H GLU 36 H GLU 36 -3.397 -6.724 4.752 273 HA GLU 36 HA GLU 36 -5.422 -5.864 2.940 274 1HB GLU 36 2HB GLU 36 -4.945 -8.382 4.505 275 2HB GLU 36 1HB GLU 36 -6.482 -8.148 3.687 276 1HG GLU 36 2HG GLU 36 -3.778 -8.069 2.352 277 2HG GLU 36 1HG GLU 36 -4.876 -9.449 2.351 278 H ASP 37 H ASP 37 -5.083 -5.345 6.220 279 HA ASP 37 HA ASP 37 -7.771 -5.184 7.070 280 1HB ASP 37 2HB ASP 37 -5.837 -5.021 8.600 281 2HB ASP 37 1HB ASP 37 -5.375 -3.492 7.861 282 H THR 38 H THR 38 -5.626 -2.539 5.983 283 HA THR 38 HA THR 38 -7.920 -0.830 5.367 284 HB THR 38 HB THR 38 -6.234 0.942 5.012 285 HG1 THR 38 HG1 THR 38 -4.069 0.507 5.164 286 1HG2 THR 38 1HG2 THR 38 -5.353 1.061 7.319 287 2HG2 THR 38 2HG2 THR 38 -5.822 -0.621 7.572 288 3HG2 THR 38 3HG2 THR 38 -7.056 0.608 7.287 289 H GLY 39 H GLY 39 -5.053 -2.132 3.682 290 1HA GLY 39 2HA GLY 39 -5.069 -2.838 1.402 291 2HA GLY 39 1HA GLY 39 -6.444 -1.786 1.111 292 H TRP 40 H TRP 40 -4.273 -0.114 2.961 293 HA TRP 40 HA TRP 40 -2.561 0.883 0.848 294 1HB TRP 40 2HB TRP 40 -3.433 3.199 0.966 295 2HB TRP 40 1HB TRP 40 -4.642 2.074 0.353 296 HD1 TRP 40 HD1 TRP 40 -6.718 1.480 1.993 297 HE1 TRP 40 HE1 TRP 40 -7.732 2.772 3.978 298 HE3 TRP 40 HE3 TRP 40 -2.880 4.746 2.880 299 HZ2 TRP 40 HZ2 TRP 40 -7.006 4.905 5.677 300 HZ3 TRP 40 HZ3 TRP 40 -3.124 6.378 4.704 301 HH2 TRP 40 HH2 TRP 40 -5.141 6.455 6.071 302 H VAL 41 H VAL 41 -1.074 2.609 1.642 303 HA VAL 41 HA VAL 41 -1.054 3.094 4.534 304 HB VAL 41 HB VAL 41 0.360 1.074 4.174 305 1HG1 VAL 41 1HG1 VAL 41 2.530 1.290 3.036 306 2HG1 VAL 41 2HG1 VAL 41 2.083 2.913 2.507 307 3HG1 VAL 41 3HG1 VAL 41 1.170 1.517 1.933 308 1HG2 VAL 41 1HG2 VAL 41 1.869 3.538 5.056 309 2HG2 VAL 41 2HG2 VAL 41 2.324 1.872 5.416 310 3HG2 VAL 41 3HG2 VAL 41 0.821 2.533 6.057 311 H GLU 42 H GLU 42 0.259 5.008 5.111 312 HA GLU 42 HA GLU 42 0.775 6.708 2.745 313 1HB GLU 42 2HB GLU 42 -0.144 8.633 3.963 314 2HB GLU 42 1HB GLU 42 -1.338 7.365 3.735 315 1HG GLU 42 2HG GLU 42 -1.043 6.647 6.043 316 2HG GLU 42 1HG GLU 42 0.196 7.879 6.281 317 H CYS 43 H CYS 43 2.423 8.184 2.806 318 HA CYS 43 HA CYS 43 4.350 7.969 5.018 319 1HB CYS 43 2HB CYS 43 5.372 7.558 2.881 320 2HB CYS 43 1HB CYS 43 4.633 8.994 2.183 321 HG CYS 43 HG CYS 43 7.464 9.286 2.580 322 HA PRO 44 HA PRO 44 2.537 12.000 6.065 323 1HB PRO 44 2HB PRO 44 3.341 12.073 8.640 324 2HB PRO 44 1HB PRO 44 2.001 11.052 8.104 325 1HG PRO 44 2HG PRO 44 4.844 10.308 8.676 326 2HG PRO 44 1HG PRO 44 3.355 9.437 9.084 327 1HD PRO 44 2HD PRO 44 4.969 8.820 6.938 328 2HD PRO 44 1HD PRO 44 3.240 8.432 7.020 329 H TYR 45 H TYR 45 5.712 11.160 5.545 330 HA TYR 45 HA TYR 45 6.923 13.576 6.642 331 1HB TYR 45 2HB TYR 45 8.233 11.338 5.072 332 2HB TYR 45 1HB TYR 45 9.047 12.588 6.013 333 HD1 TYR 45 HD2 TYR 45 9.000 12.537 8.463 334 HD2 TYR 45 HD1 TYR 45 7.186 9.435 6.182 335 HE1 TYR 45 HE2 TYR 45 8.877 11.134 10.477 336 HE2 TYR 45 HE1 TYR 45 7.051 8.028 8.193 337 HH TYR 45 HH TYR 45 8.241 7.843 10.402 338 H CYS 46 H CYS 46 7.227 12.026 3.410 339 HA CYS 46 HA CYS 46 7.273 14.733 2.243 340 1HB CYS 46 2HB CYS 46 9.217 13.263 1.784 341 2HB CYS 46 1HB CYS 46 8.142 12.120 0.986 342 HG CYS 46 HG CYS 46 7.950 13.332 -1.302 343 H ASP 47 H ASP 47 5.001 12.528 2.868 344 HA ASP 47 HA ASP 47 2.846 12.316 2.233 345 1HB ASP 47 2HB ASP 47 3.494 14.548 0.299 346 2HB ASP 47 1HB ASP 47 1.876 13.918 0.593 347 H CYS 48 H CYS 48 2.747 10.300 1.472 348 HA CYS 48 HA CYS 48 2.220 9.969 -1.337 349 1HB CYS 48 2HB CYS 48 4.640 8.655 -0.104 350 2HB CYS 48 1HB CYS 48 3.814 7.934 -1.479 351 HG CYS 48 HG CYS 48 5.271 11.033 -1.462 352 H LYS 49 H LYS 49 0.425 8.742 -1.398 353 HA LYS 49 HA LYS 49 -0.071 6.805 0.768 354 1HB LYS 49 2HB LYS 49 -1.847 8.439 0.371 355 2HB LYS 49 1HB LYS 49 -1.932 7.972 -1.322 356 1HG LYS 49 2HG LYS 49 -2.661 5.712 -0.645 357 2HG LYS 49 1HG LYS 49 -2.631 6.230 1.042 358 1HD LYS 49 2HD LYS 49 -4.339 7.923 0.554 359 2HD LYS 49 1HD LYS 49 -4.354 7.426 -1.139 360 1HE LYS 49 2HE LYS 49 -5.120 5.189 -0.473 361 2HE LYS 49 1HE LYS 49 -5.098 5.683 1.218 362 1HZ LYS 49 1HZ LYS 49 -7.325 5.783 0.296 363 2HZ LYS 49 2HZ LYS 49 -6.809 6.859 -0.900 364 3HZ LYS 49 3HZ LYS 49 -6.793 7.332 0.723 365 H TYR 50 H TYR 50 0.585 4.776 0.332 366 HA TYR 50 HA TYR 50 0.837 3.861 -2.432 367 1HB TYR 50 2HB TYR 50 1.659 2.406 0.097 368 2HB TYR 50 1HB TYR 50 2.196 2.080 -1.549 369 HD1 TYR 50 HD2 TYR 50 2.563 4.281 1.368 370 HD2 TYR 50 HD1 TYR 50 3.896 3.497 -2.606 371 HE1 TYR 50 HE2 TYR 50 4.476 5.783 1.717 372 HE2 TYR 50 HE1 TYR 50 5.813 5.000 -2.254 373 HH TYR 50 HH TYR 50 6.517 6.806 -0.872 374 H VAL 51 H VAL 51 -1.029 3.073 -3.260 375 HA VAL 51 HA VAL 51 -2.796 1.441 -1.554 376 HB VAL 51 HB VAL 51 -3.300 2.647 -4.288 377 1HG1 VAL 51 1HG1 VAL 51 -4.570 0.571 -3.970 378 2HG1 VAL 51 2HG1 VAL 51 -5.633 1.977 -3.975 379 3HG1 VAL 51 3HG1 VAL 51 -5.215 1.193 -2.450 380 1HG2 VAL 51 1HG2 VAL 51 -4.807 4.173 -3.094 381 2HG2 VAL 51 2HG2 VAL 51 -3.150 4.323 -2.511 382 3HG2 VAL 51 3HG2 VAL 51 -4.343 3.438 -1.557 383 H LEU 52 H LEU 52 -3.016 -0.719 -1.822 384 HA LEU 52 HA LEU 52 -1.339 -2.080 -3.745 385 1HB LEU 52 2HB LEU 52 -1.504 -2.963 -1.499 386 2HB LEU 52 1HB LEU 52 -3.245 -3.122 -1.645 387 HG LEU 52 HG LEU 52 -2.913 -4.848 -3.399 388 1HD1 LEU 52 1HD1 LEU 52 0.010 -4.578 -2.690 389 2HD1 LEU 52 2HD1 LEU 52 -0.735 -4.144 -4.230 390 3HD1 LEU 52 3HD1 LEU 52 -0.691 -5.830 -3.715 391 1HD2 LEU 52 1HD2 LEU 52 -1.533 -5.407 -0.774 392 2HD2 LEU 52 2HD2 LEU 52 -2.159 -6.623 -1.887 393 3HD2 LEU 52 3HD2 LEU 52 -3.267 -5.511 -1.083 394 H LYS 53 H LYS 53 -1.928 -2.547 -5.749 395 HA LYS 53 HA LYS 53 -4.594 -2.386 -6.731 396 1HB LYS 53 2HB LYS 53 -2.602 -1.963 -8.127 397 2HB LYS 53 1HB LYS 53 -2.140 -3.651 -7.984 398 1HG LYS 53 2HG LYS 53 -4.177 -4.313 -9.177 399 2HG LYS 53 1HG LYS 53 -4.640 -2.612 -9.322 400 1HD LYS 53 2HD LYS 53 -2.596 -2.165 -10.604 401 2HD LYS 53 1HD LYS 53 -2.126 -3.858 -10.453 402 1HE LYS 53 2HE LYS 53 -4.136 -4.515 -11.704 403 2HE LYS 53 1HE LYS 53 -4.585 -2.815 -11.862 404 1HZ LYS 53 1HZ LYS 53 -2.488 -2.455 -13.056 405 2HZ LYS 53 2HZ LYS 53 -3.500 -3.545 -13.850 406 3HZ LYS 53 3HZ LYS 53 -2.161 -4.115 -12.985 407 H GLY 54 H GLY 54 -6.133 -3.813 -6.183 408 1HA GLY 54 2HA GLY 54 -6.947 -6.119 -6.594 409 2HA GLY 54 1HA GLY 54 -5.407 -6.684 -5.964 410 H SER 55 H SER 55 -5.797 -4.287 -3.970 411 HA SER 55 HA SER 55 -6.993 -5.880 -1.866 412 1HB SER 55 2HB SER 55 -6.298 -4.134 -0.367 413 2HB SER 55 1HB SER 55 -4.996 -4.357 -1.534 414 HG SER 55 HG SER 55 -5.269 -2.373 -2.161 415 H LYS 56 H LYS 56 -8.402 -4.320 -0.264 416 HA LYS 56 HA LYS 56 -10.887 -3.940 -1.638 417 1HB LYS 56 2HB LYS 56 -10.160 -3.138 1.187 418 2HB LYS 56 1HB LYS 56 -11.786 -3.273 0.529 419 1HG LYS 56 2HG LYS 56 -11.328 -5.706 0.142 420 2HG LYS 56 1HG LYS 56 -9.820 -5.503 1.033 421 1HD LYS 56 2HD LYS 56 -12.618 -5.051 2.073 422 2HD LYS 56 1HD LYS 56 -11.516 -6.352 2.526 423 1HE LYS 56 2HE LYS 56 -11.114 -3.403 3.053 424 2HE LYS 56 1HE LYS 56 -11.560 -4.623 4.245 425 1HZ LYS 56 1HZ LYS 56 -9.011 -4.542 2.721 426 2HZ LYS 56 2HZ LYS 56 -9.440 -5.716 3.861 427 3HZ LYS 56 3HZ LYS 56 -9.209 -4.115 4.345 428 H ALA 57 H ALA 57 -8.210 -1.888 -1.010 429 HA ALA 57 HA ALA 57 -9.624 0.591 -0.722 430 1HB ALA 57 1HB ALA 57 -7.360 0.268 0.174 431 2HB ALA 57 2HB ALA 57 -7.436 1.645 -0.925 432 3HB ALA 57 3HB ALA 57 -6.733 0.120 -1.468 433 H ASP 58 H ASP 58 -7.790 -0.867 -3.400 434 HA ASP 58 HA ASP 58 -8.568 1.152 -5.283 435 1HB ASP 58 2HB ASP 58 -6.453 -0.110 -5.466 436 2HB ASP 58 1HB ASP 58 -7.363 -1.587 -5.764 437 H ALA 59 H ALA 59 -9.792 -1.977 -4.312 438 HA ALA 59 HA ALA 59 -11.524 -2.439 -6.501 439 1HB ALA 59 1HB ALA 59 -12.571 -4.114 -5.096 440 2HB ALA 59 2HB ALA 59 -11.782 -3.443 -3.668 441 3HB ALA 59 3HB ALA 59 -10.815 -4.199 -4.935 442 H LEU 60 H LEU 60 -12.087 -0.958 -3.316 443 HA LEU 60 HA LEU 60 -13.736 0.340 -2.469 444 1HB LEU 60 2HB LEU 60 -14.604 0.678 -5.345 445 2HB LEU 60 1HB LEU 60 -15.242 1.593 -3.992 446 HG LEU 60 HG LEU 60 -12.381 1.654 -4.976 447 1HD1 LEU 60 1HD1 LEU 60 -14.559 3.743 -5.109 448 2HD1 LEU 60 2HD1 LEU 60 -13.949 2.796 -6.468 449 3HD1 LEU 60 3HD1 LEU 60 -12.890 3.943 -5.647 450 1HD2 LEU 60 1HD2 LEU 60 -12.074 3.472 -3.354 451 2HD2 LEU 60 2HD2 LEU 60 -12.477 1.952 -2.558 452 3HD2 LEU 60 3HD2 LEU 60 -13.706 3.202 -2.745 453 H GLU 61 H GLU 61 -14.763 -2.174 -4.698 454 HA GLU 61 HA GLU 61 -17.344 -2.572 -3.462 455 1HB GLU 61 2HB GLU 61 -15.857 -4.582 -5.150 456 2HB GLU 61 1HB GLU 61 -17.593 -4.380 -4.974 457 1HG GLU 61 2HG GLU 61 -17.593 -2.437 -6.336 458 2HG GLU 61 1HG GLU 61 -15.830 -2.340 -6.304 459 H HIS 62 H HIS 62 -14.762 -2.784 -1.810 460 HA HIS 62 HA HIS 62 -13.389 -4.215 -0.699 461 1HB HIS 62 2HB HIS 62 -14.503 -5.577 1.000 462 2HB HIS 62 1HB HIS 62 -15.236 -3.988 0.880 463 HD1 HIS 62 HD1 HIS 62 -15.903 -7.609 0.128 464 HD2 HIS 62 HD2 HIS 62 -17.946 -3.991 0.284 465 HE1 HIS 62 HE1 HIS 62 -18.335 -8.201 -0.041 466 HE2 HIS 62 HE2 HIS 62 -19.554 -6.016 0.206 467 H HIS 63 H HIS 63 -13.672 -4.882 -3.334 468 HA HIS 63 HA HIS 63 -12.815 -6.380 -4.760 469 1HB HIS 63 2HB HIS 63 -11.606 -7.272 -2.648 470 2HB HIS 63 1HB HIS 63 -12.787 -8.578 -2.711 471 HD1 HIS 63 HD1 HIS 63 -10.079 -7.011 -4.874 472 HD2 HIS 63 HD2 HIS 63 -12.160 -10.587 -4.473 473 HE1 HIS 63 HE1 HIS 63 -8.993 -8.601 -6.471 474 HE2 HIS 63 HE2 HIS 63 -10.400 -10.675 -6.364 475 H HIS 64 H HIS 64 -15.484 -7.535 -2.720 476 HA HIS 64 HA HIS 64 -17.599 -8.148 -3.327 477 1HB HIS 64 2HB HIS 64 -17.370 -6.386 -5.043 478 2HB HIS 64 1HB HIS 64 -16.677 -7.555 -6.156 479 HD1 HIS 64 HD1 HIS 64 -19.910 -6.358 -4.764 480 HD2 HIS 64 HD2 HIS 64 -18.545 -9.346 -7.307 481 HE1 HIS 64 HE1 HIS 64 -21.946 -7.206 -5.956 482 HE2 HIS 64 HE2 HIS 64 -21.070 -8.900 -7.595 483 H HIS 65 H HIS 65 -18.703 -10.082 -3.762 484 HA HIS 65 HA HIS 65 -17.220 -12.449 -4.129 485 1HB HIS 65 2HB HIS 65 -20.189 -11.975 -4.491 486 2HB HIS 65 1HB HIS 65 -19.438 -13.563 -4.480 487 HD1 HIS 65 HD1 HIS 65 -21.479 -11.854 -2.398 488 HD2 HIS 65 HD2 HIS 65 -17.680 -13.431 -1.779 489 HE1 HIS 65 HE1 HIS 65 -21.298 -12.221 0.076 490 HE2 HIS 65 HE2 HIS 65 -19.064 -13.328 0.405 491 H HIS 66 H HIS 66 -16.021 -12.668 -5.985 492 HA HIS 66 HA HIS 66 -17.387 -12.403 -8.570 493 1HB HIS 66 2HB HIS 66 -14.472 -12.817 -7.879 494 2HB HIS 66 1HB HIS 66 -15.093 -12.844 -9.526 495 HD1 HIS 66 HD1 HIS 66 -16.436 -10.529 -10.206 496 HD2 HIS 66 HD2 HIS 66 -13.718 -10.324 -7.064 497 HE1 HIS 66 HE1 HIS 66 -15.875 -8.099 -9.956 498 HE2 HIS 66 HE2 HIS 66 -14.125 -8.016 -8.159 499 H HIS 67 H HIS 67 -16.755 -14.765 -6.279 500 HA HIS 67 HA HIS 67 -17.297 -16.901 -8.250 501 1HB HIS 67 2HB HIS 67 -15.639 -17.089 -5.718 502 2HB HIS 67 1HB HIS 67 -16.094 -18.463 -6.721 503 HD1 HIS 67 HD1 HIS 67 -13.893 -15.431 -6.707 504 HD2 HIS 67 HD2 HIS 67 -14.584 -18.801 -9.030 505 HE1 HIS 67 HE1 HIS 67 -12.019 -15.490 -8.372 506 HE2 HIS 67 HE2 HIS 67 -12.586 -17.404 -9.893
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