NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | stage | position | program | type |
6366 | 1iva | cing | 1-original | 5 | MR format | nomenclature mapping |
Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 1H LYS 1 3H LYS 1 -7.886 -4.450 -4.450 2 2H LYS 1 1H LYS 1 -8.413 -3.872 -3.872 3 3H LYS 1 2H LYS 1 -7.061 -4.819 -4.819 4 HA LYS 1 HA LYS 1 -8.312 -6.720 -6.720 5 1HB LYS 1 1HB LYS 1 -7.917 -6.210 -6.210 6 2HB LYS 1 2HB LYS 1 -9.512 -5.476 -5.476 7 1HG LYS 1 1HG LYS 1 -10.486 -7.780 -7.780 8 2HG LYS 1 2HG LYS 1 -8.851 -8.412 -8.412 9 1HD LYS 1 1HD LYS 1 -9.839 -9.085 -9.085 10 2HD LYS 1 2HD LYS 1 -8.740 -7.787 -7.787 11 1HE LYS 1 1HE LYS 1 -10.727 -6.170 -6.170 12 2HE LYS 1 2HE LYS 1 -11.806 -7.482 -7.482 13 1HZ LYS 1 1HZ LYS 1 -10.141 -7.486 -7.486 14 2HZ LYS 1 2HZ LYS 1 -11.152 -8.687 -8.687 15 H LYS 2 H LYS 2 -10.043 -7.412 -7.412 16 HA LYS 2 HA LYS 2 -12.008 -7.505 -7.505 17 1HB LYS 2 1HB LYS 2 -14.079 -7.427 -7.427 18 2HB LYS 2 2HB LYS 2 -12.815 -8.281 -8.281 19 1HG LYS 2 1HG LYS 2 -12.534 -6.337 -6.337 20 2HG LYS 2 2HG LYS 2 -13.795 -5.447 -5.447 21 1HD LYS 2 1HD LYS 2 -15.450 -7.287 -7.287 22 2HD LYS 2 2HD LYS 2 -14.175 -8.165 -8.165 23 1HE LYS 2 1HE LYS 2 -13.906 -6.187 -6.187 24 2HE LYS 2 2HE LYS 2 -15.209 -5.341 -5.341 25 1HZ LYS 2 1HZ LYS 2 -15.984 -6.500 -6.500 26 2HZ LYS 2 2HZ LYS 2 -15.454 -7.944 -7.944 27 H LYS 3 H LYS 3 -11.721 -6.232 -6.232 28 HA LYS 3 HA LYS 3 -12.041 -4.556 -4.556 29 1HB LYS 3 1HB LYS 3 -14.468 -4.709 -4.709 30 2HB LYS 3 2HB LYS 3 -14.274 -3.361 -3.361 31 1HG LYS 3 1HG LYS 3 -13.525 -1.894 -1.894 32 2HG LYS 3 2HG LYS 3 -13.713 -3.261 -3.261 33 1HD LYS 3 1HD LYS 3 -16.169 -3.396 -3.396 34 2HD LYS 3 2HD LYS 3 -16.009 -2.024 -2.024 35 1HE LYS 3 1HE LYS 3 -15.441 -1.929 -1.929 36 2HE LYS 3 2HE LYS 3 -16.977 -1.494 -1.494 37 1HZ LYS 3 1HZ LYS 3 -15.883 0.270 0.270 38 2HZ LYS 3 2HZ LYS 3 -15.674 0.445 0.445 39 H CYS 4 H CYS 4 -10.065 -3.791 -3.791 40 HA CYS 4 HA CYS 4 -8.201 -2.531 -2.531 41 1HB CYS 4 1HB CYS 4 -8.396 -0.171 -0.171 42 2HB CYS 4 2HB CYS 4 -9.328 -0.907 -0.907 43 H ILE 5 H ILE 5 -7.068 -0.897 -0.897 44 HA ILE 5 HA ILE 5 -7.031 -2.012 -2.012 45 HB ILE 5 HB ILE 5 -5.133 -0.348 -0.348 46 1HG1 ILE 5 1HG1 ILE 5 -5.281 -2.784 -2.784 47 2HG1 ILE 5 2HG1 ILE 5 -3.683 -2.239 -2.239 48 1HG2 ILE 5 1HG2 ILE 5 -4.535 -1.069 -1.069 49 2HG2 ILE 5 2HG2 ILE 5 -3.332 -0.541 -0.541 50 3HG2 ILE 5 3HG2 ILE 5 -4.648 0.543 0.543 51 1HD1 ILE 5 3HD1 ILE 5 -5.543 -3.894 -3.894 52 2HD1 ILE 5 1HD1 ILE 5 -4.133 -4.488 -4.488 53 3HD1 ILE 5 2HD1 ILE 5 -3.901 -3.350 -3.350 54 H ALA 6 H ALA 6 -6.791 1.322 1.322 55 HA ALA 6 HA ALA 6 -7.521 3.379 3.379 56 1HB ALA 6 2HB ALA 6 -9.806 2.429 2.429 57 2HB ALA 6 3HB ALA 6 -9.548 2.027 2.027 58 3HB ALA 6 1HB ALA 6 -9.538 3.723 3.723 59 H LYS 7 H LYS 7 -5.232 3.140 3.140 60 HA LYS 7 HA LYS 7 -4.879 4.707 4.707 61 1HB LYS 7 1HB LYS 7 -3.431 3.010 3.010 62 2HB LYS 7 2HB LYS 7 -5.172 2.981 2.981 63 1HG LYS 7 1HG LYS 7 -5.345 0.960 0.960 64 2HG LYS 7 2HG LYS 7 -3.606 1.013 1.013 65 1HD LYS 7 1HD LYS 7 -3.176 0.654 0.654 66 2HD LYS 7 2HD LYS 7 -4.897 0.690 0.690 67 1HE LYS 7 1HE LYS 7 -3.519 -1.429 -1.429 68 2HE LYS 7 2HE LYS 7 -3.863 -1.638 -1.638 69 1HZ LYS 7 1HZ LYS 7 -5.541 -2.636 -2.636 70 2HZ LYS 7 2HZ LYS 7 -5.903 -1.204 -1.204 71 H ASP 8 H ASP 8 -3.060 5.788 5.788 72 HA ASP 8 HA ASP 8 -0.935 5.099 5.099 73 1HB ASP 8 1HB ASP 8 0.595 6.688 6.688 74 2HB ASP 8 2HB ASP 8 -0.716 7.346 7.346 75 HD1 ASP 8 HD2 ASP 8 -2.370 8.619 8.619 76 H TYR 9 H TYR 9 0.556 3.526 3.526 77 HA TYR 9 HA TYR 9 2.208 2.398 2.398 78 1HB TYR 9 2HB TYR 9 1.997 3.143 3.143 79 2HB TYR 9 1HB TYR 9 3.358 2.420 2.420 80 HD1 TYR 9 HD1 TYR 9 4.761 3.824 3.824 81 HD2 TYR 9 HD2 TYR 9 1.685 5.636 5.636 82 HE1 TYR 9 HE1 TYR 9 5.924 5.978 5.978 83 HE2 TYR 9 HE2 TYR 9 2.800 7.787 7.787 84 HH TYR 9 HH TYR 9 4.593 8.882 8.882 85 H GLY 10 H GLY 10 -0.201 1.257 1.257 86 1HA GLY 10 1HA GLY 10 -1.142 -0.392 -0.392 87 2HA GLY 10 2HA GLY 10 -2.001 -0.224 -0.224 88 H ARG 11 H ARG 11 -0.905 -2.590 -2.590 89 HA ARG 11 HA ARG 11 1.490 -3.601 -3.601 90 1HB ARG 11 1HB ARG 11 -0.198 -4.630 -4.630 91 2HB ARG 11 2HB ARG 11 1.034 -5.640 -5.640 92 1HG ARG 11 1HG ARG 11 1.941 -4.608 -4.608 93 2HG ARG 11 2HG ARG 11 2.839 -4.090 -4.090 94 1HD ARG 11 1HD ARG 11 1.764 -1.846 -1.846 95 2HD ARG 11 2HD ARG 11 0.655 -2.350 -2.350 96 1HH1 ARG 11 2HH2 ARG 11 1.210 -0.110 -0.110 97 2HH1 ARG 11 1HH2 ARG 11 2.188 0.809 0.809 98 1HH2 ARG 11 1HH1 ARG 11 4.463 -1.750 -1.750 99 2HH2 ARG 11 2HH1 ARG 11 3.914 -0.063 -0.063 100 H CYS 12 H CYS 12 0.281 -3.466 -3.466 101 HA CYS 12 HA CYS 12 -1.568 -5.123 -5.123 102 1HB CYS 12 2HB CYS 12 -0.949 -4.029 -4.029 103 2HB CYS 12 1HB CYS 12 -0.661 -2.882 -2.882 104 H LYS 13 H LYS 13 -1.001 -6.145 -6.145 105 HA LYS 13 HA LYS 13 1.526 -7.597 -7.597 106 1HB LYS 13 1HB LYS 13 0.882 -9.917 -9.917 107 2HB LYS 13 2HB LYS 13 0.617 -9.336 -9.336 108 1HG LYS 13 1HG LYS 13 -1.799 -9.351 -9.351 109 2HG LYS 13 2HG LYS 13 -1.676 -9.529 -9.529 110 1HD LYS 13 1HD LYS 13 -0.876 -11.763 -11.763 111 2HD LYS 13 2HD LYS 13 -0.479 -11.678 -11.678 112 1HE LYS 13 1HE LYS 13 -2.940 -11.544 -11.544 113 2HE LYS 13 2HE LYS 13 -3.357 -11.628 -11.628 114 1HZ LYS 13 1HZ LYS 13 -2.311 -13.788 -13.788 115 2HZ LYS 13 2HZ LYS 13 -3.496 -13.774 -13.774 116 H TRP 14 H TRP 14 1.774 -8.680 -8.680 117 HA TRP 14 HA TRP 14 0.106 -7.550 -7.550 118 1HB TRP 14 1HB TRP 14 2.980 -8.623 -8.623 119 2HB TRP 14 2HB TRP 14 2.026 -8.463 -8.463 120 HD1 TRP 14 HD1 TRP 14 1.017 -5.265 -5.265 121 HE1 TRP 14 HE1 TRP 14 2.405 -3.244 -3.244 122 HE3 TRP 14 HE3 TRP 14 4.865 -7.994 -7.994 123 HZ2 TRP 14 HZ2 TRP 14 4.926 -2.990 -2.990 124 HZ3 TRP 14 HZ3 TRP 14 6.779 -6.773 -6.773 125 HH2 TRP 14 HH2 TRP 14 6.812 -4.312 -4.312 126 H GLY 15 H GLY 15 -1.441 -8.843 -8.843 127 1HA GLY 15 1HA GLY 15 -2.450 -11.048 -11.048 128 2HA GLY 15 2HA GLY 15 -1.243 -11.909 -11.909 129 H GLY 16 H GLY 16 -3.037 -9.033 -9.033 130 1HA GLY 16 1HA GLY 16 -4.871 -10.592 -10.592 131 2HA GLY 16 2HA GLY 16 -3.746 -9.406 -9.406 132 H THR 17 H THR 17 -5.225 -8.253 -8.253 133 HA THR 17 HA THR 17 -7.248 -6.692 -6.692 134 HB THR 17 HB THR 17 -6.116 -5.072 -5.072 135 HG1 THR 17 HG1 THR 17 -7.389 -7.566 -7.566 136 1HG2 THR 17 3HG2 THR 17 -8.955 -5.929 -5.929 137 2HG2 THR 17 1HG2 THR 17 -8.430 -4.826 -4.826 138 3HG2 THR 17 2HG2 THR 17 -8.063 -4.460 -4.460 139 HA PRO 18 HA PRO 18 -4.138 -3.785 -3.785 140 1HB PRO 18 1HB PRO 18 -5.785 -1.886 -1.886 141 2HB PRO 18 2HB PRO 18 -5.922 -3.555 -3.555 142 1HG PRO 18 1HG PRO 18 -7.482 -2.301 -2.301 143 2HG PRO 18 2HG PRO 18 -8.222 -2.870 -2.870 144 1HD PRO 18 1HD PRO 18 -8.065 -4.613 -4.613 145 2HD PRO 18 2HD PRO 18 -7.460 -5.214 -5.214 146 H CYS 19 H CYS 19 -5.336 -1.081 -1.081 147 HA CYS 19 HA CYS 19 -5.070 -0.509 -0.509 148 1HB CYS 19 1HB CYS 19 -3.206 1.271 1.271 149 2HB CYS 19 2HB CYS 19 -3.423 1.250 1.250 150 H CYS 20 H CYS 20 -6.058 1.397 1.397 151 HA CYS 20 HA CYS 20 -8.122 2.149 2.149 152 1HB CYS 20 1HB CYS 20 -8.574 1.448 1.448 153 2HB CYS 20 2HB CYS 20 -8.854 3.166 3.166 154 H ARG 21 H ARG 21 -6.484 3.892 3.892 155 HA ARG 21 HA ARG 21 -6.202 6.465 6.465 156 1HB ARG 21 1HB ARG 21 -7.090 7.826 7.826 157 2HB ARG 21 2HB ARG 21 -8.286 6.956 6.956 158 1HG ARG 21 1HG ARG 21 -8.683 5.333 5.333 159 2HG ARG 21 2HG ARG 21 -7.327 5.881 5.881 160 1HD ARG 21 1HD ARG 21 -9.823 7.585 7.585 161 2HD ARG 21 2HD ARG 21 -9.590 6.654 6.654 162 1HH1 ARG 21 2HH2 ARG 21 -10.807 8.778 8.778 163 2HH1 ARG 21 1HH2 ARG 21 -10.548 10.361 10.361 164 1HH2 ARG 21 1HH1 ARG 21 -7.118 10.204 10.204 165 2HH2 ARG 21 2HH1 ARG 21 -8.601 11.111 11.111 166 H GLY 22 H GLY 22 -4.140 6.020 6.020 167 1HA GLY 22 1HA GLY 22 -1.864 6.734 6.734 168 2HA GLY 22 2HA GLY 22 -2.443 5.818 5.818 169 H ARG 23 H ARG 23 -0.991 5.574 5.574 170 HA ARG 23 HA ARG 23 -1.154 2.537 2.537 171 1HB ARG 23 1HB ARG 23 -1.859 2.304 2.304 172 2HB ARG 23 2HB ARG 23 -2.964 3.430 3.430 173 1HG ARG 23 1HG ARG 23 -1.708 5.354 5.354 174 2HG ARG 23 2HG ARG 23 -0.660 4.141 4.141 175 1HD ARG 23 1HD ARG 23 -2.702 3.094 3.094 176 2HD ARG 23 2HD ARG 23 -3.693 4.405 4.405 177 1HH1 ARG 23 2HH2 ARG 23 -4.691 4.412 4.412 178 2HH1 ARG 23 1HH2 ARG 23 -4.804 5.371 5.371 179 1HH2 ARG 23 1HH1 ARG 23 -1.528 6.426 6.426 180 2HH2 ARG 23 2HH1 ARG 23 -3.131 6.436 6.436 181 H GLY 24 H GLY 24 0.001 1.505 1.505 182 1HA GLY 24 1HA GLY 24 2.640 2.019 2.019 183 2HA GLY 24 2HA GLY 24 2.886 1.949 1.949 184 H CYS 25 H CYS 25 2.348 0.349 0.349 185 HA CYS 25 HA CYS 25 2.314 -1.860 -1.860 186 1HB CYS 25 1HB CYS 25 0.230 -2.431 -2.431 187 2HB CYS 25 2HB CYS 25 1.069 -2.979 -2.979 188 H ILE 26 H ILE 26 4.661 -0.728 -0.728 189 HA ILE 26 HA ILE 26 6.429 -2.917 -2.917 190 HB ILE 26 HB ILE 26 7.165 -0.591 -0.591 191 1HG1 ILE 26 1HG1 ILE 26 7.471 -0.791 -0.791 192 2HG1 ILE 26 2HG1 ILE 26 6.271 0.175 0.175 193 1HG2 ILE 26 3HG2 ILE 26 8.909 -2.702 -2.702 194 2HG2 ILE 26 1HG2 ILE 26 9.591 -1.126 -1.126 195 3HG2 ILE 26 2HG2 ILE 26 8.804 -2.210 -2.210 196 1HD1 ILE 26 2HD1 ILE 26 8.014 1.627 1.627 197 2HD1 ILE 26 3HD1 ILE 26 9.280 0.749 0.749 198 3HD1 ILE 26 1HD1 ILE 26 8.035 1.670 1.670 199 H CYS 27 H CYS 27 7.546 -4.193 -4.193 200 HA CYS 27 HA CYS 27 6.242 -4.890 -4.890 201 1HB CYS 27 1HB CYS 27 7.732 -6.816 -6.816 202 2HB CYS 27 2HB CYS 27 7.167 -7.241 -7.241 203 H SER 28 H SER 28 7.627 -6.416 -6.416 204 HA SER 28 HA SER 28 9.749 -4.674 -4.674 205 1HB SER 28 1HB SER 28 9.299 -6.306 -6.306 206 2HB SER 28 2HB SER 28 7.990 -5.399 -5.399 207 HG SER 28 HG SER 28 7.499 -7.582 -7.582 208 H ILE 29 H ILE 29 10.689 -6.992 -6.992 209 HA ILE 29 HA ILE 29 12.525 -8.224 -8.224 210 HB ILE 29 HB ILE 29 14.258 -8.828 -8.828 211 1HG1 ILE 29 1HG1 ILE 29 14.659 -7.175 -7.175 212 2HG1 ILE 29 2HG1 ILE 29 13.061 -6.487 -6.487 213 1HG2 ILE 29 2HG2 ILE 29 14.553 -7.230 -7.230 214 2HG2 ILE 29 3HG2 ILE 29 13.875 -5.910 -5.910 215 3HG2 ILE 29 1HG2 ILE 29 15.425 -6.674 -6.674 216 1HD1 ILE 29 3HD1 ILE 29 13.625 -9.401 -9.401 217 2HD1 ILE 29 1HD1 ILE 29 13.193 -8.050 -8.050 218 3HD1 ILE 29 2HD1 ILE 29 12.015 -8.636 -8.636 219 H MET 30 H MET 30 10.421 -9.095 -9.095 220 HA MET 30 HA MET 30 10.622 -11.946 -11.946 221 1HB MET 30 1HB MET 30 8.436 -12.468 -12.468 222 2HB MET 30 2HB MET 30 9.943 -12.304 -12.304 223 1HG MET 30 1HG MET 30 8.095 -9.891 -9.891 224 2HG MET 30 2HG MET 30 7.798 -11.178 -11.178 225 1HE MET 30 2HE MET 30 8.096 -9.679 -9.679 226 2HE MET 30 1HE MET 30 9.528 -8.657 -8.657 227 3HE MET 30 3HE MET 30 8.389 -8.212 -8.212 228 H GLY 31 H GLY 31 8.345 -9.326 -9.326 229 1HA GLY 31 1HA GLY 31 6.939 -9.279 -9.279 230 2HA GLY 31 2HA GLY 31 7.287 -10.950 -10.950 231 H THR 32 H THR 32 5.875 -9.194 -9.194 232 HA THR 32 HA THR 32 3.261 -10.604 -10.604 233 HB THR 32 HB THR 32 3.670 -11.519 -11.519 234 HG1 THR 32 HG1 THR 32 5.693 -10.624 -10.624 235 1HG2 THR 32 1HG2 THR 32 3.323 -13.110 -13.110 236 2HG2 THR 32 2HG2 THR 32 5.099 -13.142 -13.142 237 3HG2 THR 32 3HG2 THR 32 4.364 -13.757 -13.757 238 H ASN 33 H ASN 33 5.086 -9.409 -9.409 239 HA ASN 33 HA ASN 33 3.336 -7.482 -7.482 240 1HB ASN 33 2HB ASN 33 6.239 -8.550 -8.550 241 2HB ASN 33 1HB ASN 33 6.049 -7.200 -7.200 242 1HD2 ASN 33 1HD2 ASN 33 4.856 -10.677 -10.677 243 2HD2 ASN 33 2HD2 ASN 33 5.564 -10.560 -10.560 244 H CYS 34 H CYS 34 3.906 -7.020 -7.020 245 HA CYS 34 HA CYS 34 5.605 -4.907 -4.907 246 1HB CYS 34 1HB CYS 34 2.906 -5.184 -5.184 247 2HB CYS 34 2HB CYS 34 4.260 -4.630 -4.630 248 H GLU 35 H GLU 35 3.998 -2.767 -2.767 249 HA GLU 35 HA GLU 35 2.389 -1.420 -1.420 250 1HB GLU 35 1HB GLU 35 4.927 0.110 0.110 251 2HB GLU 35 2HB GLU 35 3.760 0.738 0.738 252 1HG GLU 35 1HG GLU 35 5.829 -1.474 -1.474 253 2HG GLU 35 2HG GLU 35 6.006 0.220 0.220 254 HE2 GLU 35 HE2 GLU 35 4.800 -1.966 -1.966 255 H CYS 36 H CYS 36 1.180 0.370 0.370 256 HA CYS 36 HA CYS 36 0.974 0.463 0.463 257 1HB CYS 36 1HB CYS 36 -1.078 1.037 1.037 258 2HB CYS 36 2HB CYS 36 -1.224 1.606 1.606 259 H LYS 37 H LYS 37 2.797 1.881 1.881 260 HA LYS 37 HA LYS 37 3.533 3.780 3.780 261 1HB LYS 37 1HB LYS 37 4.229 3.374 3.374 262 2HB LYS 37 2HB LYS 37 4.567 4.977 4.977 263 1HG LYS 37 1HG LYS 37 6.576 3.807 3.807 264 2HG LYS 37 2HG LYS 37 5.869 4.060 4.060 265 1HD LYS 37 1HD LYS 37 4.968 1.645 1.645 266 2HD LYS 37 2HD LYS 37 5.737 1.435 1.435 267 1HE LYS 37 1HE LYS 37 7.184 0.427 0.427 268 2HE LYS 37 2HE LYS 37 8.016 1.864 1.864 269 1HZ LYS 37 1HZ LYS 37 6.497 1.630 1.630 270 2HZ LYS 37 2HZ LYS 37 8.125 1.646 1.646 271 HA PRO 38 HA PRO 38 1.039 7.013 7.013 272 1HB PRO 38 1HB PRO 38 2.544 9.252 9.252 273 2HB PRO 38 2HB PRO 38 2.529 7.720 7.720 274 1HG PRO 38 1HG PRO 38 4.558 8.611 8.611 275 2HG PRO 38 2HG PRO 38 4.915 8.011 8.011 276 1HD PRO 38 1HD PRO 38 4.955 6.361 6.361 277 2HD PRO 38 2HD PRO 38 4.384 5.721 5.721 278 H ARG 39 H ARG 39 -0.279 7.811 7.811 279 HA ARG 39 HA ARG 39 0.385 10.364 10.364 280 1HB ARG 39 1HB ARG 39 0.161 9.704 9.704 281 2HB ARG 39 2HB ARG 39 1.689 9.393 9.393 282 1HG ARG 39 1HG ARG 39 1.270 6.973 6.973 283 2HG ARG 39 2HG ARG 39 -0.382 7.163 7.163 284 1HD ARG 39 1HD ARG 39 0.398 8.019 8.019 285 2HD ARG 39 2HD ARG 39 2.081 8.088 8.088 286 1HH1 ARG 39 2HH2 ARG 39 1.386 7.585 7.585 287 2HH1 ARG 39 1HH2 ARG 39 1.714 6.186 6.186 288 1HH2 ARG 39 1HH1 ARG 39 1.775 3.844 3.844 289 2HH2 ARG 39 2HH1 ARG 39 1.919 4.213 4.213 290 H LEU 40 H LEU 40 -1.388 11.351 11.351 291 HA LEU 40 HA LEU 40 -4.038 10.181 10.181 292 1HB LEU 40 1HB LEU 40 -4.091 10.503 10.503 293 2HB LEU 40 2HB LEU 40 -3.455 12.130 12.130 294 HG LEU 40 HG LEU 40 -5.534 12.861 12.861 295 1HD1 LEU 40 2HD1 LEU 40 -6.423 10.643 10.643 296 2HD1 LEU 40 3HD1 LEU 40 -6.688 10.100 10.100 297 3HD1 LEU 40 1HD1 LEU 40 -7.635 11.453 11.453 298 1HD2 LEU 40 3HD2 LEU 40 -5.211 13.275 13.275 299 2HD2 LEU 40 1HD2 LEU 40 -6.927 12.983 12.983 300 3HD2 LEU 40 2HD2 LEU 40 -5.940 11.700 11.700 301 H ILE 41 H ILE 41 -2.711 12.928 12.928 302 HA ILE 41 HA ILE 41 -3.780 14.117 14.117 303 HB ILE 41 HB ILE 41 -3.120 16.418 16.418 304 1HG1 ILE 41 1HG1 ILE 41 -2.499 15.569 15.569 305 2HG1 ILE 41 2HG1 ILE 41 -1.257 15.835 15.835 306 1HG2 ILE 41 3HG2 ILE 41 -5.444 15.636 15.636 307 2HG2 ILE 41 1HG2 ILE 41 -5.028 15.287 15.287 308 3HG2 ILE 41 2HG2 ILE 41 -4.977 16.955 16.955 309 1HD1 ILE 41 1HD1 ILE 41 -1.999 18.236 18.236 310 2HD1 ILE 41 2HD1 ILE 41 -3.221 18.004 18.004 311 3HD1 ILE 41 3HD1 ILE 41 -1.492 17.867 17.867 312 H MET 42 H MET 42 -1.821 12.275 12.275 313 HA MET 42 HA MET 42 -0.198 13.203 13.203 314 1HB MET 42 1HB MET 42 1.204 11.763 11.763 315 2HB MET 42 2HB MET 42 1.916 11.977 11.977 316 1HG MET 42 1HG MET 42 1.876 14.473 14.473 317 2HG MET 42 2HG MET 42 1.199 14.280 14.280 318 1HE MET 42 3HE MET 42 3.982 15.812 15.812 319 2HE MET 42 2HE MET 42 3.291 15.618 15.618 320 3HE MET 42 1HE MET 42 4.994 15.171 15.171 321 H GLU 43 H GLU 43 -2.582 11.151 11.151 322 HA GLU 43 HA GLU 43 -1.712 8.626 8.626 323 1HB GLU 43 1HB GLU 43 -2.142 8.522 8.522 324 2HB GLU 43 2HB GLU 43 -3.479 9.639 9.639 325 1HG GLU 43 1HG GLU 43 -4.750 8.309 8.309 326 2HG GLU 43 2HG GLU 43 -3.631 6.950 6.950 327 HE1 GLU 43 HE2 GLU 43 -5.568 7.698 7.698 328 H GLY 44 H GLY 44 -4.646 9.369 9.369 329 1HA GLY 44 1HA GLY 44 -4.955 10.168 10.168 330 2HA GLY 44 2HA GLY 44 -6.263 9.585 9.585 331 H LEU 45 H LEU 45 -5.045 11.984 11.984 332 HA LEU 45 HA LEU 45 -7.205 13.882 13.882 333 1HB LEU 45 1HB LEU 45 -5.738 13.738 13.738 334 2HB LEU 45 2HB LEU 45 -6.950 14.934 14.934 335 HG LEU 45 HG LEU 45 -7.519 11.903 11.903 336 1HD1 LEU 45 3HD2 LEU 45 -6.796 12.593 12.593 337 2HD1 LEU 45 1HD2 LEU 45 -8.007 13.892 13.892 338 3HD1 LEU 45 2HD2 LEU 45 -8.520 12.184 12.184 339 1HD2 LEU 45 1HD1 LEU 45 -9.476 14.302 14.302 340 2HD2 LEU 45 2HD1 LEU 45 -9.201 13.207 13.207 341 3HD2 LEU 45 3HD1 LEU 45 -9.933 12.585 12.585 342 H GLY 46 H GLY 46 -4.009 14.567 14.567 343 1HA GLY 46 1HA GLY 46 -2.203 15.827 15.827 344 2HA GLY 46 2HA GLY 46 -3.378 16.564 16.564 345 H LEU 47 H LEU 47 -5.175 17.769 17.769 346 HA LEU 47 HA LEU 47 -3.746 19.622 19.622 347 1HB LEU 47 1HB LEU 47 -4.991 21.490 21.490 348 2HB LEU 47 2HB LEU 47 -4.044 20.836 20.836 349 HG LEU 47 HG LEU 47 -7.090 20.394 20.394 350 1HD1 LEU 47 2HD1 LEU 47 -6.608 22.835 22.835 351 2HD1 LEU 47 3HD1 LEU 47 -5.611 22.600 22.600 352 3HD1 LEU 47 1HD1 LEU 47 -7.362 22.273 22.273 353 1HD2 LEU 47 2HD2 LEU 47 -5.194 20.059 20.059 354 2HD2 LEU 47 3HD2 LEU 47 -6.076 18.759 18.759 355 3HD2 LEU 47 1HD2 LEU 47 -6.972 19.975 19.975 356 H ALA 48 H ALA 48 -7.142 18.623 18.623 357 HA ALA 48 HA ALA 48 -7.896 19.412 19.412 358 1HB ALA 48 2HB ALA 48 -9.292 20.196 20.196 359 2HB ALA 48 3HB ALA 48 -9.659 18.517 18.517 360 3HB ALA 48 1HB ALA 48 -10.236 19.160 19.160 361 HXT ALA 48 HO OH 49 -7.926 16.329 16.329 Start of MODEL 2 1 1H LYS 1 3H LYS 1 -15.040 -10.959 -10.959 2 2H LYS 1 1H LYS 1 -16.351 -10.028 -10.028 3 3H LYS 1 2H LYS 1 -16.398 -11.024 -11.024 4 HA LYS 1 HA LYS 1 -14.695 -9.782 -9.782 5 1HB LYS 1 1HB LYS 1 -17.149 -9.230 -9.230 6 2HB LYS 1 2HB LYS 1 -17.016 -7.989 -7.989 7 1HG LYS 1 1HG LYS 1 -15.301 -6.780 -6.780 8 2HG LYS 1 2HG LYS 1 -15.443 -8.018 -8.018 9 1HD LYS 1 1HD LYS 1 -17.764 -6.218 -6.218 10 2HD LYS 1 2HD LYS 1 -16.730 -5.864 -5.864 11 1HE LYS 1 1HE LYS 1 -17.505 -7.990 -7.990 12 2HE LYS 1 2HE LYS 1 -18.579 -8.338 -8.338 13 1HZ LYS 1 1HZ LYS 1 -19.736 -6.272 -6.272 14 2HZ LYS 1 2HZ LYS 1 -19.758 -7.235 -7.235 15 H LYS 2 H LYS 2 -12.801 -8.931 -8.931 16 HA LYS 2 HA LYS 2 -12.172 -7.713 -7.713 17 1HB LYS 2 1HB LYS 2 -10.312 -7.990 -7.990 18 2HB LYS 2 2HB LYS 2 -9.856 -7.480 -7.480 19 1HG LYS 2 1HG LYS 2 -10.526 -9.710 -9.710 20 2HG LYS 2 2HG LYS 2 -10.952 -10.266 -10.266 21 1HD LYS 2 1HD LYS 2 -8.568 -9.838 -9.838 22 2HD LYS 2 2HD LYS 2 -8.147 -9.298 -9.298 23 1HE LYS 2 1HE LYS 2 -8.742 -11.593 -11.593 24 2HE LYS 2 2HE LYS 2 -9.147 -12.139 -12.139 25 1HZ LYS 2 1HZ LYS 2 -6.876 -11.702 -11.702 26 2HZ LYS 2 2HZ LYS 2 -6.919 -12.754 -12.754 27 H LYS 3 H LYS 3 -11.847 -6.355 -6.355 28 HA LYS 3 HA LYS 3 -11.840 -4.188 -4.188 29 1HB LYS 3 1HB LYS 3 -13.836 -2.872 -2.872 30 2HB LYS 3 2HB LYS 3 -14.130 -4.555 -4.555 31 1HG LYS 3 1HG LYS 3 -14.743 -5.031 -5.031 32 2HG LYS 3 2HG LYS 3 -14.360 -3.376 -3.376 33 1HD LYS 3 1HD LYS 3 -16.173 -2.491 -2.491 34 2HD LYS 3 2HD LYS 3 -16.509 -4.114 -4.114 35 1HE LYS 3 1HE LYS 3 -17.154 -4.865 -4.865 36 2HE LYS 3 2HE LYS 3 -16.838 -3.231 -3.231 37 1HZ LYS 3 1HZ LYS 3 -18.553 -2.397 -2.397 38 2HZ LYS 3 2HZ LYS 3 -19.152 -3.533 -3.533 39 H CYS 4 H CYS 4 -9.825 -3.713 -3.713 40 HA CYS 4 HA CYS 4 -8.149 -2.469 -2.469 41 1HB CYS 4 1HB CYS 4 -8.370 -0.110 -0.110 42 2HB CYS 4 2HB CYS 4 -9.016 -0.811 -0.811 43 H ILE 5 H ILE 5 -7.375 -0.903 -0.903 44 HA ILE 5 HA ILE 5 -8.169 -1.866 -1.866 45 HB ILE 5 HB ILE 5 -5.643 -0.534 -0.534 46 1HG1 ILE 5 1HG1 ILE 5 -6.566 -3.382 -3.382 47 2HG1 ILE 5 2HG1 ILE 5 -5.689 -2.633 -2.633 48 1HG2 ILE 5 2HG2 ILE 5 -5.796 0.100 0.100 49 2HG2 ILE 5 3HG2 ILE 5 -5.979 -1.607 -1.607 50 3HG2 ILE 5 1HG2 ILE 5 -4.463 -1.016 -1.016 51 1HD1 ILE 5 2HD1 ILE 5 -3.538 -2.717 -2.717 52 2HD1 ILE 5 3HD1 ILE 5 -4.446 -3.595 -3.595 53 3HD1 ILE 5 1HD1 ILE 5 -4.246 -4.308 -4.308 54 H ALA 6 H ALA 6 -7.101 1.314 1.314 55 HA ALA 6 HA ALA 6 -7.615 3.501 3.501 56 1HB ALA 6 2HB ALA 6 -10.045 3.022 3.022 57 2HB ALA 6 3HB ALA 6 -9.907 2.650 2.650 58 3HB ALA 6 1HB ALA 6 -9.534 4.281 4.281 59 H LYS 7 H LYS 7 -5.421 2.696 2.696 60 HA LYS 7 HA LYS 7 -4.990 4.212 4.212 61 1HB LYS 7 1HB LYS 7 -5.443 1.829 1.829 62 2HB LYS 7 2HB LYS 7 -4.107 1.247 1.247 63 1HG LYS 7 1HG LYS 7 -2.502 2.651 2.651 64 2HG LYS 7 2HG LYS 7 -3.823 3.276 3.276 65 1HD LYS 7 1HD LYS 7 -3.043 0.288 0.288 66 2HD LYS 7 2HD LYS 7 -2.429 1.398 1.398 67 1HE LYS 7 1HE LYS 7 -4.787 1.791 1.791 68 2HE LYS 7 2HE LYS 7 -5.417 0.658 0.658 69 1HZ LYS 7 1HZ LYS 7 -5.068 -0.388 -0.388 70 2HZ LYS 7 2HZ LYS 7 -3.481 0.005 0.005 71 H ASP 8 H ASP 8 -3.354 5.583 5.583 72 HA ASP 8 HA ASP 8 -1.342 5.135 5.135 73 1HB ASP 8 1HB ASP 8 -1.563 7.028 7.028 74 2HB ASP 8 2HB ASP 8 -0.446 7.118 7.118 75 HD2 ASP 8 HD2 ASP 8 -4.109 8.582 8.582 76 H TYR 9 H TYR 9 0.357 3.651 3.651 77 HA TYR 9 HA TYR 9 2.060 2.653 2.653 78 1HB TYR 9 2HB TYR 9 1.582 3.377 3.377 79 2HB TYR 9 1HB TYR 9 2.962 2.557 2.557 80 HD1 TYR 9 HD2 TYR 9 4.609 3.860 3.860 81 HD2 TYR 9 HD1 TYR 9 1.519 5.813 5.813 82 HE1 TYR 9 HE2 TYR 9 5.777 6.004 6.004 83 HE2 TYR 9 HE1 TYR 9 2.665 7.939 7.939 84 HH TYR 9 HH TYR 9 4.470 8.993 8.993 85 H GLY 10 H GLY 10 -0.353 1.617 1.617 86 1HA GLY 10 1HA GLY 10 -1.639 -0.039 -0.039 87 2HA GLY 10 2HA GLY 10 -2.109 0.000 0.000 88 H ARG 11 H ARG 11 -1.306 -2.149 -2.149 89 HA ARG 11 HA ARG 11 1.243 -3.337 -3.337 90 1HB ARG 11 1HB ARG 11 0.789 -3.257 -3.257 91 2HB ARG 11 2HB ARG 11 -0.851 -3.853 -3.853 92 1HG ARG 11 1HG ARG 11 0.650 -5.439 -5.439 93 2HG ARG 11 2HG ARG 11 -0.193 -6.114 -6.114 94 1HD ARG 11 1HD ARG 11 1.936 -5.857 -5.857 95 2HD ARG 11 2HD ARG 11 2.772 -5.230 -5.230 96 1HH1 ARG 11 2HH2 ARG 11 0.908 -7.677 -7.677 97 2HH1 ARG 11 1HH2 ARG 11 0.987 -9.505 -9.505 98 1HH2 ARG 11 1HH1 ARG 11 2.830 -9.402 -9.402 99 2HH2 ARG 11 2HH1 ARG 11 2.008 -10.418 -10.418 100 H CYS 12 H CYS 12 0.307 -3.329 -3.329 101 HA CYS 12 HA CYS 12 -1.559 -4.848 -4.848 102 1HB CYS 12 2HB CYS 12 -0.725 -4.026 -4.026 103 2HB CYS 12 1HB CYS 12 0.018 -2.952 -2.952 104 H LYS 13 H LYS 13 -0.886 -6.293 -6.293 105 HA LYS 13 HA LYS 13 1.410 -8.099 -8.099 106 1HB LYS 13 1HB LYS 13 0.523 -10.278 -10.278 107 2HB LYS 13 2HB LYS 13 -0.240 -9.460 -9.460 108 1HG LYS 13 1HG LYS 13 -2.383 -9.276 -9.276 109 2HG LYS 13 2HG LYS 13 -1.593 -9.844 -9.844 110 1HD LYS 13 1HD LYS 13 -2.725 -11.751 -11.751 111 2HD LYS 13 2HD LYS 13 -1.046 -12.043 -12.043 112 1HE LYS 13 1HE LYS 13 -2.329 -12.850 -12.850 113 2HE LYS 13 2HE LYS 13 -1.511 -11.398 -11.398 114 1HZ LYS 13 1HZ LYS 13 -3.570 -10.168 -10.168 115 2HZ LYS 13 2HZ LYS 13 -3.798 -11.426 -11.426 116 H TRP 14 H TRP 14 1.724 -9.495 -9.495 117 HA TRP 14 HA TRP 14 0.946 -8.009 -8.009 118 1HB TRP 14 1HB TRP 14 3.489 -9.607 -9.607 119 2HB TRP 14 2HB TRP 14 3.002 -9.036 -9.036 120 HD1 TRP 14 HD1 TRP 14 2.145 -5.825 -5.825 121 HE1 TRP 14 HE1 TRP 14 4.144 -4.191 -4.191 122 HE3 TRP 14 HE3 TRP 14 5.880 -9.308 -9.308 123 HZ2 TRP 14 HZ2 TRP 14 6.965 -4.460 -4.460 124 HZ3 TRP 14 HZ3 TRP 14 8.220 -8.518 -8.518 125 HH2 TRP 14 HH2 TRP 14 8.755 -6.132 -6.132 126 H GLY 15 H GLY 15 -0.836 -9.027 -9.027 127 1HA GLY 15 1HA GLY 15 -1.952 -11.010 -11.010 128 2HA GLY 15 2HA GLY 15 -1.018 -12.100 -12.100 129 H GLY 16 H GLY 16 -2.757 -9.121 -9.121 130 1HA GLY 16 1HA GLY 16 -4.958 -10.612 -10.612 131 2HA GLY 16 2HA GLY 16 -3.825 -9.563 -9.563 132 H THR 17 H THR 17 -5.375 -8.360 -8.360 133 HA THR 17 HA THR 17 -7.059 -6.599 -6.599 134 HB THR 17 HB THR 17 -6.242 -5.116 -5.116 135 HG1 THR 17 HG1 THR 17 -7.594 -7.613 -7.613 136 1HG2 THR 17 3HG2 THR 17 -8.930 -5.828 -5.828 137 2HG2 THR 17 1HG2 THR 17 -8.654 -4.913 -4.913 138 3HG2 THR 17 2HG2 THR 17 -7.975 -4.374 -4.374 139 HA PRO 18 HA PRO 18 -3.571 -3.637 -3.637 140 1HB PRO 18 1HB PRO 18 -5.032 -1.686 -1.686 141 2HB PRO 18 2HB PRO 18 -5.077 -3.310 -3.310 142 1HG PRO 18 1HG PRO 18 -7.031 -2.183 -2.183 143 2HG PRO 18 2HG PRO 18 -7.510 -2.656 -2.656 144 1HD PRO 18 1HD PRO 18 -7.689 -4.491 -4.491 145 2HD PRO 18 2HD PRO 18 -6.877 -5.026 -5.026 146 H CYS 19 H CYS 19 -4.886 -0.998 -0.998 147 HA CYS 19 HA CYS 19 -5.488 -0.642 -0.642 148 1HB CYS 19 1HB CYS 19 -2.931 0.849 0.849 149 2HB CYS 19 2HB CYS 19 -3.903 1.245 1.245 150 H CYS 20 H CYS 20 -6.283 1.396 1.396 151 HA CYS 20 HA CYS 20 -7.890 2.227 2.227 152 1HB CYS 20 1HB CYS 20 -8.836 1.497 1.497 153 2HB CYS 20 2HB CYS 20 -9.082 3.213 3.213 154 H ARG 21 H ARG 21 -6.700 3.847 3.847 155 HA ARG 21 HA ARG 21 -6.508 6.568 6.568 156 1HB ARG 21 1HB ARG 21 -7.216 6.079 6.079 157 2HB ARG 21 2HB ARG 21 -7.154 7.616 7.616 158 1HG ARG 21 1HG ARG 21 -9.078 6.734 6.734 159 2HG ARG 21 2HG ARG 21 -9.168 5.333 5.333 160 1HD ARG 21 1HD ARG 21 -9.600 6.846 6.846 161 2HD ARG 21 2HD ARG 21 -9.556 8.258 8.258 162 1HH1 ARG 21 2HH2 ARG 21 -11.142 8.510 8.510 163 2HH1 ARG 21 1HH2 ARG 21 -12.965 8.665 8.665 164 1HH2 ARG 21 1HH1 ARG 21 -13.574 6.630 6.630 165 2HH2 ARG 21 2HH1 ARG 21 -14.246 7.672 7.672 166 H GLY 22 H GLY 22 -4.412 5.829 5.829 167 1HA GLY 22 1HA GLY 22 -2.034 6.786 6.786 168 2HA GLY 22 2HA GLY 22 -2.271 6.129 6.129 169 H ARG 23 H ARG 23 -1.336 5.440 5.440 170 HA ARG 23 HA ARG 23 -0.948 2.488 2.488 171 1HB ARG 23 1HB ARG 23 -2.181 1.710 1.710 172 2HB ARG 23 2HB ARG 23 -3.209 2.712 2.712 173 1HG ARG 23 1HG ARG 23 -2.795 4.659 4.659 174 2HG ARG 23 2HG ARG 23 -1.924 3.537 3.537 175 1HD ARG 23 1HD ARG 23 -4.888 3.252 3.252 176 2HD ARG 23 2HD ARG 23 -4.339 3.985 3.985 177 1HH1 ARG 23 2HH2 ARG 23 -6.479 2.645 2.645 178 2HH1 ARG 23 1HH2 ARG 23 -7.093 1.168 1.168 179 1HH2 ARG 23 1HH1 ARG 23 -3.965 -0.246 -0.246 180 2HH2 ARG 23 2HH1 ARG 23 -5.764 -0.357 -0.357 181 H GLY 24 H GLY 24 -0.198 1.362 1.362 182 1HA GLY 24 1HA GLY 24 1.692 1.007 1.007 183 2HA GLY 24 2HA GLY 24 2.436 2.453 2.453 184 H CYS 25 H CYS 25 2.036 -0.478 -0.478 185 HA CYS 25 HA CYS 25 2.789 -0.665 -0.665 186 1HB CYS 25 1HB CYS 25 0.945 -2.436 -2.436 187 2HB CYS 25 2HB CYS 25 2.279 -3.317 -3.317 188 H ILE 26 H ILE 26 4.760 -0.844 -0.844 189 HA ILE 26 HA ILE 26 6.816 -2.482 -2.482 190 HB ILE 26 HB ILE 26 7.583 -0.428 -0.428 191 1HG1 ILE 26 1HG1 ILE 26 6.984 1.015 1.015 192 2HG1 ILE 26 2HG1 ILE 26 8.717 0.869 0.869 193 1HG2 ILE 26 3HG2 ILE 26 9.241 -2.395 -2.395 194 2HG2 ILE 26 1HG2 ILE 26 9.967 -0.936 -0.936 195 3HG2 ILE 26 2HG2 ILE 26 9.124 -2.145 -2.145 196 1HD1 ILE 26 2HD1 ILE 26 8.329 -0.781 -0.781 197 2HD1 ILE 26 3HD1 ILE 26 6.589 -0.426 -0.426 198 3HD1 ILE 26 1HD1 ILE 26 7.709 0.873 0.873 199 H CYS 27 H CYS 27 7.662 -3.959 -3.959 200 HA CYS 27 HA CYS 27 6.562 -4.785 -4.785 201 1HB CYS 27 1HB CYS 27 7.164 -6.730 -6.730 202 2HB CYS 27 2HB CYS 27 6.571 -7.121 -7.121 203 H SER 28 H SER 28 8.055 -7.017 -7.017 204 HA SER 28 HA SER 28 10.874 -5.876 -5.876 205 1HB SER 28 1HB SER 28 9.170 -5.725 -5.725 206 2HB SER 28 2HB SER 28 9.432 -7.392 -7.392 207 HG SER 28 HG SER 28 11.686 -6.922 -6.922 208 H ILE 29 H ILE 29 10.856 -8.250 -8.250 209 HA ILE 29 HA ILE 29 12.664 -9.779 -9.779 210 HB ILE 29 HB ILE 29 11.347 -10.462 -10.462 211 1HG1 ILE 29 1HG1 ILE 29 12.575 -8.228 -8.228 212 2HG1 ILE 29 2HG1 ILE 29 12.973 -9.299 -9.299 213 1HG2 ILE 29 2HG2 ILE 29 13.886 -11.811 -11.811 214 2HG2 ILE 29 3HG2 ILE 29 13.342 -11.823 -11.823 215 3HG2 ILE 29 1HG2 ILE 29 12.337 -12.565 -12.565 216 1HD1 ILE 29 2HD1 ILE 29 14.631 -8.826 -8.826 217 2HD1 ILE 29 3HD1 ILE 29 14.979 -8.119 -8.119 218 3HD1 ILE 29 1HD1 ILE 29 15.165 -9.872 -9.872 219 H MET 30 H MET 30 9.713 -10.183 -10.183 220 HA MET 30 HA MET 30 9.968 -12.721 -12.721 221 1HB MET 30 1HB MET 30 8.268 -14.161 -14.161 222 2HB MET 30 2HB MET 30 9.569 -13.825 -13.825 223 1HG MET 30 1HG MET 30 8.148 -12.061 -12.061 224 2HG MET 30 2HG MET 30 6.795 -12.559 -12.559 225 1HE MET 30 1HE MET 30 8.793 -13.259 -13.259 226 2HE MET 30 3HE MET 30 8.627 -15.019 -15.019 227 3HE MET 30 2HE MET 30 9.699 -14.408 -14.408 228 H GLY 31 H GLY 31 8.060 -9.843 -9.843 229 1HA GLY 31 1HA GLY 31 6.476 -9.160 -9.160 230 2HA GLY 31 2HA GLY 31 6.024 -10.825 -10.825 231 H THR 32 H THR 32 6.124 -10.722 -10.722 232 HA THR 32 HA THR 32 3.289 -9.769 -9.769 233 HB THR 32 HB THR 32 3.250 -11.075 -11.075 234 HG1 THR 32 HG1 THR 32 5.423 -10.802 -10.802 235 1HG2 THR 32 2HG2 THR 32 2.750 -12.522 -12.522 236 2HG2 THR 32 3HG2 THR 32 4.463 -13.008 -13.008 237 3HG2 THR 32 1HG2 THR 32 3.475 -13.446 -13.446 238 H ASN 33 H ASN 33 4.568 -9.470 -9.470 239 HA ASN 33 HA ASN 33 4.913 -7.554 -7.554 240 1HB ASN 33 2HB ASN 33 7.392 -8.195 -8.195 241 2HB ASN 33 1HB ASN 33 7.206 -7.703 -7.703 242 1HD2 ASN 33 1HD2 ASN 33 8.060 -11.392 -11.392 243 2HD2 ASN 33 2HD2 ASN 33 8.682 -9.992 -9.992 244 H CYS 34 H CYS 34 4.096 -6.681 -6.681 245 HA CYS 34 HA CYS 34 5.679 -4.522 -4.522 246 1HB CYS 34 1HB CYS 34 3.945 -6.235 -6.235 247 2HB CYS 34 2HB CYS 34 2.807 -4.991 -4.991 248 H GLU 35 H GLU 35 4.075 -2.918 -2.918 249 HA GLU 35 HA GLU 35 2.349 -1.299 -1.299 250 1HB GLU 35 1HB GLU 35 5.104 0.108 0.108 251 2HB GLU 35 2HB GLU 35 3.671 0.957 0.957 252 1HG GLU 35 1HG GLU 35 3.636 -0.491 -0.491 253 2HG GLU 35 2HG GLU 35 5.200 -1.151 -1.151 254 HE2 GLU 35 HE2 GLU 35 5.374 1.845 1.845 255 H CYS 36 H CYS 36 1.319 0.526 0.526 256 HA CYS 36 HA CYS 36 1.463 0.518 0.518 257 1HB CYS 36 1HB CYS 36 -0.844 0.954 0.954 258 2HB CYS 36 2HB CYS 36 -0.849 1.546 1.546 259 H LYS 37 H LYS 37 3.185 2.090 2.090 260 HA LYS 37 HA LYS 37 3.549 4.170 4.170 261 1HB LYS 37 1HB LYS 37 4.383 4.055 4.055 262 2HB LYS 37 2HB LYS 37 4.822 5.432 5.432 263 1HG LYS 37 1HG LYS 37 5.941 3.938 3.938 264 2HG LYS 37 2HG LYS 37 5.577 2.528 2.528 265 1HD LYS 37 1HD LYS 37 6.946 3.483 3.483 266 2HD LYS 37 2HD LYS 37 7.262 4.943 4.943 267 1HE LYS 37 1HE LYS 37 8.459 3.562 3.562 268 2HE LYS 37 2HE LYS 37 8.141 2.090 2.090 269 1HZ LYS 37 1HZ LYS 37 9.697 4.420 4.420 270 2HZ LYS 37 2HZ LYS 37 9.404 3.061 3.061 271 HA PRO 38 HA PRO 38 0.336 6.856 6.856 272 1HB PRO 38 1HB PRO 38 1.424 9.484 9.484 273 2HB PRO 38 2HB PRO 38 1.240 8.182 8.182 274 1HG PRO 38 1HG PRO 38 3.707 8.847 8.847 275 2HG PRO 38 2HG PRO 38 3.612 8.545 8.545 276 1HD PRO 38 1HD PRO 38 4.387 6.547 6.547 277 2HD PRO 38 2HD PRO 38 3.243 6.148 6.148 278 H ARG 39 H ARG 39 -0.891 8.835 8.835 279 HA ARG 39 HA ARG 39 -0.646 9.028 9.028 280 1HB ARG 39 1HB ARG 39 -2.625 10.436 10.436 281 2HB ARG 39 2HB ARG 39 -2.844 8.953 8.953 282 1HG ARG 39 1HG ARG 39 -4.084 10.647 10.647 283 2HG ARG 39 2HG ARG 39 -2.809 10.153 10.153 284 1HD ARG 39 1HD ARG 39 -1.553 12.241 12.241 285 2HD ARG 39 2HD ARG 39 -2.491 12.644 12.644 286 1HH1 ARG 39 2HH2 ARG 39 -2.356 11.471 11.471 287 2HH1 ARG 39 1HH2 ARG 39 -3.231 12.172 12.172 288 1HH2 ARG 39 1HH1 ARG 39 -5.028 14.423 14.423 289 2HH2 ARG 39 2HH1 ARG 39 -4.639 13.728 13.728 290 H LEU 40 H LEU 40 -0.644 11.059 11.059 291 HA LEU 40 HA LEU 40 1.920 12.264 12.264 292 1HB LEU 40 1HB LEU 40 1.899 12.998 12.998 293 2HB LEU 40 2HB LEU 40 0.943 11.559 11.559 294 HG LEU 40 HG LEU 40 -1.061 13.467 13.467 295 1HD1 LEU 40 3HD1 LEU 40 1.071 14.790 14.790 296 2HD1 LEU 40 1HD1 LEU 40 -0.589 15.428 15.428 297 3HD1 LEU 40 2HD1 LEU 40 0.597 15.323 15.323 298 1HD2 LEU 40 2HD2 LEU 40 -0.047 12.561 12.561 299 2HD2 LEU 40 3HD2 LEU 40 -1.179 11.672 11.672 300 3HD2 LEU 40 1HD2 LEU 40 -1.668 13.236 13.236 301 H ILE 41 H ILE 41 -0.488 13.352 13.352 302 HA ILE 41 HA ILE 41 0.696 16.122 16.122 303 HB ILE 41 HB ILE 41 -2.298 15.619 15.619 304 1HG1 ILE 41 1HG1 ILE 41 -1.923 15.750 15.750 305 2HG1 ILE 41 2HG1 ILE 41 -2.769 17.161 17.161 306 1HG2 ILE 41 1HG2 ILE 41 -0.657 18.211 18.211 307 2HG2 ILE 41 2HG2 ILE 41 -2.435 18.128 18.128 308 3HG2 ILE 41 3HG2 ILE 41 -1.522 17.321 17.321 309 1HD1 ILE 41 3HD1 ILE 41 0.249 17.111 17.111 310 2HD1 ILE 41 1HD1 ILE 41 -1.057 17.738 17.738 311 3HD1 ILE 41 2HD1 ILE 41 -0.668 18.554 18.554 312 H MET 42 H MET 42 1.538 13.800 13.800 313 HA MET 42 HA MET 42 1.806 14.252 14.252 314 1HB MET 42 1HB MET 42 -0.349 12.891 12.891 315 2HB MET 42 2HB MET 42 0.510 11.585 11.585 316 1HG MET 42 1HG MET 42 1.898 11.278 11.278 317 2HG MET 42 2HG MET 42 1.013 12.621 12.621 318 1HE MET 42 3HE MET 42 0.514 10.673 10.673 319 2HE MET 42 2HE MET 42 -0.392 9.172 9.172 320 3HE MET 42 1HE MET 42 1.254 9.400 9.400 321 H GLU 43 H GLU 43 2.864 12.439 12.439 322 HA GLU 43 HA GLU 43 5.107 10.938 10.938 323 1HB GLU 43 1HB GLU 43 3.247 10.087 10.087 324 2HB GLU 43 2HB GLU 43 3.476 11.361 11.361 325 1HG GLU 43 1HG GLU 43 5.437 10.716 10.716 326 2HG GLU 43 2HG GLU 43 5.760 9.435 9.435 327 HE1 GLU 43 HE2 GLU 43 3.421 8.783 8.783 328 H GLY 44 H GLY 44 5.915 11.987 11.987 329 1HA GLY 44 1HA GLY 44 7.817 14.261 14.261 330 2HA GLY 44 2HA GLY 44 7.840 13.467 13.467 331 H LEU 45 H LEU 45 5.476 15.303 15.303 332 HA LEU 45 HA LEU 45 4.204 16.549 16.549 333 1HB LEU 45 1HB LEU 45 2.781 17.713 17.713 334 2HB LEU 45 2HB LEU 45 3.001 16.113 16.113 335 HG LEU 45 HG LEU 45 4.342 18.632 18.632 336 1HD1 LEU 45 1HD1 LEU 45 1.849 18.768 18.768 337 2HD1 LEU 45 2HD1 LEU 45 1.797 17.185 17.185 338 3HD1 LEU 45 3HD1 LEU 45 2.587 18.571 18.571 339 1HD2 LEU 45 2HD2 LEU 45 4.094 15.785 15.785 340 2HD2 LEU 45 3HD2 LEU 45 5.601 16.600 16.600 341 3HD2 LEU 45 1HD2 LEU 45 4.677 17.217 17.217 342 H GLY 46 H GLY 46 6.691 18.004 18.004 343 1HA GLY 46 1HA GLY 46 7.278 20.032 20.032 344 2HA GLY 46 2HA GLY 46 6.840 20.700 20.700 345 H LEU 47 H LEU 47 9.172 18.748 18.748 346 HA LEU 47 HA LEU 47 11.094 18.709 18.709 347 1HB LEU 47 1HB LEU 47 11.222 17.086 17.086 348 2HB LEU 47 2HB LEU 47 12.383 17.002 17.002 349 HG LEU 47 HG LEU 47 9.415 16.208 16.208 350 1HD1 LEU 47 3HD1 LEU 47 10.682 14.664 14.664 351 2HD1 LEU 47 1HD1 LEU 47 11.926 14.425 14.425 352 3HD1 LEU 47 2HD1 LEU 47 10.261 13.852 13.852 353 1HD2 LEU 47 3HD2 LEU 47 11.691 15.829 15.829 354 2HD2 LEU 47 1HD2 LEU 47 10.280 16.902 16.902 355 3HD2 LEU 47 2HD2 LEU 47 10.049 15.148 15.148 356 H ALA 48 H ALA 48 11.339 19.225 19.225 357 HA ALA 48 HA ALA 48 12.667 20.614 20.614 358 1HB ALA 48 2HB ALA 48 11.563 22.486 22.486 359 2HB ALA 48 3HB ALA 48 12.856 22.517 22.517 360 3HB ALA 48 1HB ALA 48 13.222 22.901 22.901 361 HXT ALA 48 HO OH 49 15.791 19.369 19.369 Start of MODEL 3 1 1H LYS 1 1H LYS 1 -9.346 -11.568 -11.568 2 2H LYS 1 2H LYS 1 -8.013 -10.954 -10.954 3 3H LYS 1 3H LYS 1 -7.894 -12.349 -12.349 4 HA LYS 1 HA LYS 1 -8.359 -11.213 -11.213 5 1HB LYS 1 1HB LYS 1 -6.006 -11.511 -11.511 6 2HB LYS 1 2HB LYS 1 -6.079 -9.968 -9.968 7 1HG LYS 1 1HG LYS 1 -6.429 -8.814 -8.814 8 2HG LYS 1 2HG LYS 1 -6.270 -10.380 -10.380 9 1HD LYS 1 1HD LYS 1 -3.931 -10.624 -10.624 10 2HD LYS 1 2HD LYS 1 -4.102 -9.097 -9.097 11 1HE LYS 1 1HE LYS 1 -4.404 -7.871 -7.871 12 2HE LYS 1 2HE LYS 1 -4.191 -9.401 -9.401 13 1HZ LYS 1 1HZ LYS 1 -2.153 -8.127 -8.127 14 2HZ LYS 1 2HZ LYS 1 -2.192 -8.117 -8.117 15 H LYS 2 H LYS 2 -10.245 -10.118 -10.118 16 HA LYS 2 HA LYS 2 -11.824 -8.423 -8.423 17 1HB LYS 2 1HB LYS 2 -11.332 -6.678 -6.678 18 2HB LYS 2 2HB LYS 2 -10.478 -8.109 -8.109 19 1HG LYS 2 1HG LYS 2 -8.319 -7.121 -7.121 20 2HG LYS 2 2HG LYS 2 -9.238 -5.669 -5.669 21 1HD LYS 2 1HD LYS 2 -9.822 -5.380 -5.380 22 2HD LYS 2 2HD LYS 2 -8.815 -6.785 -6.785 23 1HE LYS 2 1HE LYS 2 -6.797 -5.578 -5.578 24 2HE LYS 2 2HE LYS 2 -7.829 -4.178 -4.178 25 1HZ LYS 2 1HZ LYS 2 -7.322 -5.301 -5.301 26 2HZ LYS 2 2HZ LYS 2 -8.271 -4.007 -4.007 27 H LYS 3 H LYS 3 -11.349 -5.482 -5.482 28 HA LYS 3 HA LYS 3 -11.324 -5.242 -5.242 29 1HB LYS 3 1HB LYS 3 -13.686 -4.296 -4.296 30 2HB LYS 3 2HB LYS 3 -13.390 -3.789 -3.789 31 1HG LYS 3 1HG LYS 3 -13.552 -6.188 -6.188 32 2HG LYS 3 2HG LYS 3 -13.908 -6.699 -6.699 33 1HD LYS 3 1HD LYS 3 -15.951 -5.208 -5.208 34 2HD LYS 3 2HD LYS 3 -15.635 -4.717 -4.717 35 1HE LYS 3 1HE LYS 3 -16.193 -7.634 -7.634 36 2HE LYS 3 2HE LYS 3 -17.415 -6.523 -6.523 37 1HZ LYS 3 1HZ LYS 3 -16.242 -6.402 -6.402 38 2HZ LYS 3 2HZ LYS 3 -16.642 -7.946 -7.946 39 H CYS 4 H CYS 4 -9.402 -4.315 -4.315 40 HA CYS 4 HA CYS 4 -7.793 -2.694 -2.694 41 1HB CYS 4 1HB CYS 4 -8.192 -0.469 -0.469 42 2HB CYS 4 2HB CYS 4 -9.211 -1.484 -1.484 43 H ILE 5 H ILE 5 -6.951 -0.753 -0.753 44 HA ILE 5 HA ILE 5 -6.931 -1.531 -1.531 45 HB ILE 5 HB ILE 5 -4.954 -0.156 -0.156 46 1HG1 ILE 5 1HG1 ILE 5 -5.096 -2.575 -2.575 47 2HG1 ILE 5 2HG1 ILE 5 -3.536 -2.126 -2.126 48 1HG2 ILE 5 3HG2 ILE 5 -4.532 -0.578 -0.578 49 2HG2 ILE 5 1HG2 ILE 5 -3.255 -0.198 -0.198 50 3HG2 ILE 5 2HG2 ILE 5 -4.561 0.962 0.962 51 1HD1 ILE 5 2HD1 ILE 5 -4.197 -2.977 -2.977 52 2HD1 ILE 5 3HD1 ILE 5 -5.773 -3.483 -3.483 53 3HD1 ILE 5 1HD1 ILE 5 -4.268 -4.216 -4.216 54 H ALA 6 H ALA 6 -6.648 1.634 1.634 55 HA ALA 6 HA ALA 6 -7.252 3.793 3.793 56 1HB ALA 6 2HB ALA 6 -9.572 2.990 2.990 57 2HB ALA 6 3HB ALA 6 -9.560 2.607 2.607 58 3HB ALA 6 1HB ALA 6 -9.392 4.291 4.291 59 H LYS 7 H LYS 7 -5.095 3.405 3.405 60 HA LYS 7 HA LYS 7 -4.868 5.059 5.059 61 1HB LYS 7 1HB LYS 7 -3.754 3.361 3.361 62 2HB LYS 7 2HB LYS 7 -5.506 3.451 3.451 63 1HG LYS 7 1HG LYS 7 -5.510 1.356 1.356 64 2HG LYS 7 2HG LYS 7 -3.783 1.244 1.244 65 1HD LYS 7 1HD LYS 7 -6.019 1.112 1.112 66 2HD LYS 7 2HD LYS 7 -5.116 -0.252 -0.252 67 1HE LYS 7 1HE LYS 7 -2.981 0.647 0.647 68 2HE LYS 7 2HE LYS 7 -3.892 2.004 2.004 69 1HZ LYS 7 1HZ LYS 7 -4.440 -0.857 -0.857 70 2HZ LYS 7 2HZ LYS 7 -5.271 0.402 0.402 71 H ASP 8 H ASP 8 -2.948 6.123 6.123 72 HA ASP 8 HA ASP 8 -1.069 5.211 5.211 73 1HB ASP 8 1HB ASP 8 -0.802 7.462 7.462 74 2HB ASP 8 2HB ASP 8 -0.023 7.258 7.258 75 HD1 ASP 8 HD2 ASP 8 -2.438 8.478 8.478 76 H TYR 9 H TYR 9 0.387 3.509 3.509 77 HA TYR 9 HA TYR 9 2.057 2.524 2.524 78 1HB TYR 9 2HB TYR 9 2.131 3.698 3.698 79 2HB TYR 9 1HB TYR 9 3.301 2.644 2.644 80 HD1 TYR 9 HD1 TYR 9 4.853 3.571 3.571 81 HD2 TYR 9 HD2 TYR 9 2.332 6.108 6.108 82 HE1 TYR 9 HE1 TYR 9 6.232 5.514 5.514 83 HE2 TYR 9 HE2 TYR 9 3.675 8.037 8.037 84 HH TYR 9 HH TYR 9 6.561 7.696 7.696 85 H GLY 10 H GLY 10 -0.385 1.597 1.597 86 1HA GLY 10 1HA GLY 10 -1.514 0.397 0.397 87 2HA GLY 10 2HA GLY 10 -2.128 0.150 0.150 88 H ARG 11 H ARG 11 -1.981 -2.184 -2.184 89 HA ARG 11 HA ARG 11 0.623 -3.536 -3.536 90 1HB ARG 11 1HB ARG 11 -0.218 -3.351 -3.351 91 2HB ARG 11 2HB ARG 11 -1.777 -4.021 -4.021 92 1HG ARG 11 1HG ARG 11 -0.464 -5.651 -5.651 93 2HG ARG 11 2HG ARG 11 -0.800 -6.251 -6.251 94 1HD ARG 11 1HD ARG 11 1.539 -5.699 -5.699 95 2HD ARG 11 2HD ARG 11 1.905 -4.980 -4.980 96 1HH1 ARG 11 2HH2 ARG 11 2.522 -5.675 -5.675 97 2HH1 ARG 11 1HH2 ARG 11 3.146 -7.097 -7.097 98 1HH2 ARG 11 1HH1 ARG 11 2.099 -9.425 -9.425 99 2HH2 ARG 11 2HH1 ARG 11 2.921 -9.088 -9.088 100 H CYS 12 H CYS 12 0.032 -3.479 -3.479 101 HA CYS 12 HA CYS 12 -2.110 -5.055 -5.055 102 1HB CYS 12 2HB CYS 12 -1.379 -3.934 -3.934 103 2HB CYS 12 1HB CYS 12 -1.245 -2.792 -2.792 104 H LYS 13 H LYS 13 -1.318 -6.062 -6.062 105 HA LYS 13 HA LYS 13 1.216 -7.611 -7.611 106 1HB LYS 13 1HB LYS 13 -0.323 -9.147 -9.147 107 2HB LYS 13 2HB LYS 13 -1.350 -9.309 -9.309 108 1HG LYS 13 1HG LYS 13 0.707 -10.244 -10.244 109 2HG LYS 13 2HG LYS 13 1.610 -10.168 -10.168 110 1HD LYS 13 1HD LYS 13 -0.957 -11.791 -11.791 111 2HD LYS 13 2HD LYS 13 0.686 -12.412 -12.412 112 1HE LYS 13 1HE LYS 13 1.110 -11.948 -11.948 113 2HE LYS 13 2HE LYS 13 -0.556 -11.374 -11.374 114 1HZ LYS 13 1HZ LYS 13 -1.339 -13.547 -13.547 115 2HZ LYS 13 2HZ LYS 13 -0.377 -13.651 -13.651 116 H TRP 14 H TRP 14 1.847 -8.273 -8.273 117 HA TRP 14 HA TRP 14 0.428 -7.211 -7.211 118 1HB TRP 14 1HB TRP 14 3.371 -7.943 -7.943 119 2HB TRP 14 2HB TRP 14 2.677 -7.971 -7.971 120 HD1 TRP 14 HD1 TRP 14 0.961 -4.878 -4.878 121 HE1 TRP 14 HE1 TRP 14 2.215 -2.735 -2.735 122 HE3 TRP 14 HE3 TRP 14 5.512 -7.097 -7.097 123 HZ2 TRP 14 HZ2 TRP 14 4.915 -2.167 -2.167 124 HZ3 TRP 14 HZ3 TRP 14 7.432 -5.645 -5.645 125 HH2 TRP 14 HH2 TRP 14 7.140 -3.220 -3.220 126 H GLY 15 H GLY 15 -0.978 -8.631 -8.631 127 1HA GLY 15 1HA GLY 15 -1.798 -10.877 -10.877 128 2HA GLY 15 2HA GLY 15 -0.510 -11.673 -11.673 129 H GLY 16 H GLY 16 -2.737 -9.064 -9.064 130 1HA GLY 16 1HA GLY 16 -4.338 -10.583 -10.583 131 2HA GLY 16 2HA GLY 16 -3.079 -9.506 -9.506 132 H THR 17 H THR 17 -4.323 -8.182 -8.182 133 HA THR 17 HA THR 17 -6.558 -6.717 -6.717 134 HB THR 17 HB THR 17 -5.128 -4.766 -4.766 135 HG1 THR 17 HG1 THR 17 -5.942 -7.268 -7.268 136 1HG2 THR 17 1HG2 THR 17 -7.336 -4.531 -4.531 137 2HG2 THR 17 2HG2 THR 17 -7.914 -5.937 -5.937 138 3HG2 THR 17 3HG2 THR 17 -7.220 -4.543 -4.543 139 HA PRO 18 HA PRO 18 -4.230 -4.261 -4.261 140 1HB PRO 18 1HB PRO 18 -6.178 -2.410 -2.410 141 2HB PRO 18 2HB PRO 18 -6.283 -4.137 -4.137 142 1HG PRO 18 1HG PRO 18 -7.419 -2.753 -2.753 143 2HG PRO 18 2HG PRO 18 -8.398 -3.583 -3.583 144 1HD PRO 18 1HD PRO 18 -7.654 -5.015 -5.015 145 2HD PRO 18 2HD PRO 18 -7.270 -5.769 -5.769 146 H CYS 19 H CYS 19 -5.698 -2.618 -2.618 147 HA CYS 19 HA CYS 19 -5.219 -0.701 -0.701 148 1HB CYS 19 1HB CYS 19 -2.787 0.030 0.030 149 2HB CYS 19 2HB CYS 19 -3.367 0.967 0.967 150 H CYS 20 H CYS 20 -5.818 1.425 1.425 151 HA CYS 20 HA CYS 20 -8.038 1.377 1.377 152 1HB CYS 20 1HB CYS 20 -8.200 1.672 1.672 153 2HB CYS 20 2HB CYS 20 -8.553 3.260 3.260 154 H ARG 21 H ARG 21 -6.457 4.287 4.287 155 HA ARG 21 HA ARG 21 -7.426 5.803 5.803 156 1HB ARG 21 1HB ARG 21 -6.866 6.982 6.982 157 2HB ARG 21 2HB ARG 21 -7.631 7.768 7.768 158 1HG ARG 21 1HG ARG 21 -9.636 6.312 6.312 159 2HG ARG 21 2HG ARG 21 -8.899 5.319 5.319 160 1HD ARG 21 1HD ARG 21 -9.432 8.319 8.319 161 2HD ARG 21 2HD ARG 21 -10.577 7.031 7.031 162 1HH1 ARG 21 2HH2 ARG 21 -10.743 8.607 8.607 163 2HH1 ARG 21 1HH2 ARG 21 -10.391 8.717 8.717 164 1HH2 ARG 21 1HH1 ARG 21 -7.690 6.586 6.586 165 2HH2 ARG 21 2HH1 ARG 21 -8.776 7.646 7.646 166 H GLY 22 H GLY 22 -5.348 4.797 4.797 167 1HA GLY 22 1HA GLY 22 -3.261 5.333 5.333 168 2HA GLY 22 2HA GLY 22 -3.321 6.946 6.946 169 H ARG 23 H ARG 23 -2.535 3.565 3.565 170 HA ARG 23 HA ARG 23 -0.570 4.438 4.438 171 1HB ARG 23 1HB ARG 23 -3.048 2.821 2.821 172 2HB ARG 23 2HB ARG 23 -1.593 2.327 2.327 173 1HG ARG 23 1HG ARG 23 -1.304 4.615 4.615 174 2HG ARG 23 2HG ARG 23 -2.711 5.178 5.178 175 1HD ARG 23 1HD ARG 23 -4.099 3.344 3.344 176 2HD ARG 23 2HD ARG 23 -2.679 3.139 3.139 177 1HH1 ARG 23 2HH2 ARG 23 -5.561 4.587 4.587 178 2HH1 ARG 23 1HH2 ARG 23 -6.567 5.964 5.964 179 1HH2 ARG 23 1HH1 ARG 23 -4.135 6.966 6.966 180 2HH2 ARG 23 2HH1 ARG 23 -5.817 7.213 7.213 181 H GLY 24 H GLY 24 1.044 3.258 3.258 182 1HA GLY 24 1HA GLY 24 2.572 1.934 1.934 183 2HA GLY 24 2HA GLY 24 2.930 1.947 1.947 184 H CYS 25 H CYS 25 2.484 0.466 0.466 185 HA CYS 25 HA CYS 25 2.098 -1.700 -1.700 186 1HB CYS 25 1HB CYS 25 0.015 -2.239 -2.239 187 2HB CYS 25 2HB CYS 25 0.888 -2.809 -2.809 188 H ILE 26 H ILE 26 4.590 -0.694 -0.694 189 HA ILE 26 HA ILE 26 6.106 -3.060 -3.060 190 HB ILE 26 HB ILE 26 7.151 -0.662 -0.662 191 1HG1 ILE 26 1HG1 ILE 26 7.214 -1.352 -1.352 192 2HG1 ILE 26 2HG1 ILE 26 6.178 -0.154 -0.154 193 1HG2 ILE 26 3HG2 ILE 26 8.638 -3.062 -3.062 194 2HG2 ILE 26 1HG2 ILE 26 9.478 -1.510 -1.510 195 3HG2 ILE 26 2HG2 ILE 26 8.661 -2.420 -2.420 196 1HD1 ILE 26 1HD1 ILE 26 8.114 1.285 1.285 197 2HD1 ILE 26 2HD1 ILE 26 9.229 0.128 0.128 198 3HD1 ILE 26 3HD1 ILE 26 8.006 0.988 0.988 199 H CYS 27 H CYS 27 7.272 -4.303 -4.303 200 HA CYS 27 HA CYS 27 5.917 -5.110 -5.110 201 1HB CYS 27 1HB CYS 27 7.283 -6.878 -6.878 202 2HB CYS 27 2HB CYS 27 6.670 -7.495 -7.495 203 H SER 28 H SER 28 7.460 -7.071 -7.071 204 HA SER 28 HA SER 28 9.230 -5.593 -5.593 205 1HB SER 28 1HB SER 28 7.728 -8.172 -8.172 206 2HB SER 28 2HB SER 28 9.298 -8.559 -8.559 207 HG SER 28 HG SER 28 8.063 -8.099 -8.099 208 H ILE 29 H ILE 29 9.588 -7.265 -7.265 209 HA ILE 29 HA ILE 29 11.365 -7.974 -7.974 210 HB ILE 29 HB ILE 29 13.437 -7.456 -7.456 211 1HG1 ILE 29 1HG1 ILE 29 13.839 -5.783 -5.783 212 2HG1 ILE 29 2HG1 ILE 29 12.067 -5.902 -5.902 213 1HG2 ILE 29 3HG2 ILE 29 13.808 -8.387 -8.387 214 2HG2 ILE 29 1HG2 ILE 29 15.101 -7.844 -7.844 215 3HG2 ILE 29 2HG2 ILE 29 14.196 -9.323 -9.323 216 1HD1 ILE 29 1HD1 ILE 29 13.677 -5.023 -5.023 217 2HD1 ILE 29 2HD1 ILE 29 13.082 -3.902 -3.902 218 3HD1 ILE 29 3HD1 ILE 29 11.933 -4.839 -4.839 219 H MET 30 H MET 30 9.985 -9.390 -9.390 220 HA MET 30 HA MET 30 10.304 -12.184 -12.184 221 1HB MET 30 1HB MET 30 9.752 -11.444 -11.444 222 2HB MET 30 2HB MET 30 8.222 -10.847 -10.847 223 1HG MET 30 1HG MET 30 8.023 -13.076 -13.076 224 2HG MET 30 2HG MET 30 7.591 -13.214 -13.214 225 1HE MET 30 2HE MET 30 8.313 -15.747 -15.747 226 2HE MET 30 1HE MET 30 7.954 -15.866 -15.866 227 3HE MET 30 3HE MET 30 9.416 -16.650 -16.650 228 H GLY 31 H GLY 31 7.875 -9.571 -9.571 229 1HA GLY 31 1HA GLY 31 6.348 -9.412 -9.412 230 2HA GLY 31 2HA GLY 31 6.297 -11.156 -11.156 231 H THR 32 H THR 32 6.133 -11.030 -11.030 232 HA THR 32 HA THR 32 3.227 -10.493 -10.493 233 HB THR 32 HB THR 32 3.383 -11.925 -11.925 234 HG1 THR 32 HG1 THR 32 5.428 -11.239 -11.239 235 1HG2 THR 32 2HG2 THR 32 3.297 -13.362 -13.362 236 2HG2 THR 32 3HG2 THR 32 5.074 -13.504 -13.504 237 3HG2 THR 32 1HG2 THR 32 4.095 -14.163 -14.163 238 H ASN 33 H ASN 33 3.647 -10.095 -10.095 239 HA ASN 33 HA ASN 33 3.561 -8.141 -8.141 240 1HB ASN 33 2HB ASN 33 5.051 -9.901 -9.901 241 2HB ASN 33 1HB ASN 33 6.415 -9.137 -9.137 242 1HD2 ASN 33 1HD2 ASN 33 6.921 -8.806 -8.806 243 2HD2 ASN 33 2HD2 ASN 33 6.984 -10.048 -10.048 244 H CYS 34 H CYS 34 3.430 -7.258 -7.258 245 HA CYS 34 HA CYS 34 5.249 -5.048 -5.048 246 1HB CYS 34 1HB CYS 34 2.539 -5.129 -5.129 247 2HB CYS 34 2HB CYS 34 3.938 -4.579 -4.579 248 H GLU 35 H GLU 35 4.187 -2.785 -2.785 249 HA GLU 35 HA GLU 35 2.108 -1.772 -1.772 250 1HB GLU 35 1HB GLU 35 3.240 0.235 0.235 251 2HB GLU 35 2HB GLU 35 4.093 -1.192 -1.192 252 1HG GLU 35 1HG GLU 35 5.885 -0.818 -0.818 253 2HG GLU 35 2HG GLU 35 4.997 0.567 0.567 254 HE2 GLU 35 HE2 GLU 35 7.405 2.214 2.214 255 H CYS 36 H CYS 36 1.070 0.205 0.205 256 HA CYS 36 HA CYS 36 1.263 0.317 0.317 257 1HB CYS 36 1HB CYS 36 -1.207 0.404 0.404 258 2HB CYS 36 2HB CYS 36 -1.107 1.483 1.483 259 H LYS 37 H LYS 37 3.105 1.563 1.563 260 HA LYS 37 HA LYS 37 3.537 3.925 3.925 261 1HB LYS 37 1HB LYS 37 4.580 3.268 3.268 262 2HB LYS 37 2HB LYS 37 5.173 4.621 4.621 263 1HG LYS 37 1HG LYS 37 5.872 3.073 3.073 264 2HG LYS 37 2HG LYS 37 5.280 1.687 1.687 265 1HD LYS 37 1HD LYS 37 6.921 2.168 2.168 266 2HD LYS 37 2HD LYS 37 7.536 3.563 3.563 267 1HE LYS 37 1HE LYS 37 8.244 2.038 2.038 268 2HE LYS 37 2HE LYS 37 7.596 0.638 0.638 269 1HZ LYS 37 1HZ LYS 37 9.164 1.112 1.112 270 2HZ LYS 37 2HZ LYS 37 9.763 2.405 2.405 271 HA PRO 38 HA PRO 38 0.409 6.555 6.555 272 1HB PRO 38 1HB PRO 38 2.267 8.970 8.970 273 2HB PRO 38 2HB PRO 38 0.854 8.915 8.915 274 1HG PRO 38 1HG PRO 38 3.481 8.548 8.548 275 2HG PRO 38 2HG PRO 38 2.098 7.829 7.829 276 1HD PRO 38 1HD PRO 38 4.174 6.438 6.438 277 2HD PRO 38 2HD PRO 38 2.905 5.757 5.757 278 H ARG 39 H ARG 39 2.576 7.674 7.674 279 HA ARG 39 HA ARG 39 0.163 8.010 8.010 280 1HB ARG 39 1HB ARG 39 1.223 9.849 9.849 281 2HB ARG 39 2HB ARG 39 0.956 10.185 10.185 282 1HG ARG 39 1HG ARG 39 3.437 9.807 9.807 283 2HG ARG 39 2HG ARG 39 3.686 9.441 9.441 284 1HD ARG 39 1HD ARG 39 4.393 11.702 11.702 285 2HD ARG 39 2HD ARG 39 2.906 11.760 11.760 286 1HH1 ARG 39 2HH2 ARG 39 3.718 13.904 13.904 287 2HH1 ARG 39 1HH2 ARG 39 3.234 15.484 15.484 288 1HH2 ARG 39 1HH1 ARG 39 1.749 13.932 13.932 289 2HH2 ARG 39 2HH1 ARG 39 2.195 15.497 15.497 290 H LEU 40 H LEU 40 0.055 6.860 6.860 291 HA LEU 40 HA LEU 40 2.532 5.485 5.485 292 1HB LEU 40 1HB LEU 40 0.634 4.039 4.039 293 2HB LEU 40 2HB LEU 40 -0.352 4.922 4.922 294 HG LEU 40 HG LEU 40 2.410 4.091 4.091 295 1HD1 LEU 40 3HD1 LEU 40 0.212 1.946 1.946 296 2HD1 LEU 40 1HD1 LEU 40 1.714 1.685 1.685 297 3HD1 LEU 40 2HD1 LEU 40 1.789 2.034 2.034 298 1HD2 LEU 40 2HD2 LEU 40 -0.372 3.855 3.855 299 2HD2 LEU 40 3HD2 LEU 40 0.830 5.137 5.137 300 3HD2 LEU 40 1HD2 LEU 40 1.190 3.477 3.477 301 H ILE 41 H ILE 41 3.419 6.763 6.763 302 HA ILE 41 HA ILE 41 2.657 7.785 7.785 303 HB ILE 41 HB ILE 41 1.828 9.689 9.689 304 1HG1 ILE 41 1HG1 ILE 41 1.970 9.934 9.934 305 2HG1 ILE 41 2HG1 ILE 41 2.256 11.437 11.437 306 1HG2 ILE 41 1HG2 ILE 41 3.678 9.948 9.948 307 2HG2 ILE 41 2HG2 ILE 41 4.721 10.630 10.630 308 3HG2 ILE 41 3HG2 ILE 41 3.229 11.468 11.468 309 1HD1 ILE 41 2HD1 ILE 41 4.767 11.209 11.209 310 2HD1 ILE 41 3HD1 ILE 41 4.388 9.751 9.751 311 3HD1 ILE 41 1HD1 ILE 41 3.734 11.327 11.327 312 H MET 42 H MET 42 4.170 5.887 5.887 313 HA MET 42 HA MET 42 6.550 5.937 5.937 314 1HB MET 42 1HB MET 42 8.505 5.944 5.944 315 2HB MET 42 2HB MET 42 7.773 7.510 7.510 316 1HG MET 42 1HG MET 42 6.670 7.145 7.145 317 2HG MET 42 2HG MET 42 7.542 5.609 5.609 318 1HE MET 42 1HE MET 42 9.944 5.394 5.394 319 2HE MET 42 3HE MET 42 10.440 5.743 5.743 320 3HE MET 42 2HE MET 42 11.229 6.594 6.594 321 H GLU 43 H GLU 43 5.209 4.552 4.552 322 HA GLU 43 HA GLU 43 6.706 2.201 2.201 323 1HB GLU 43 1HB GLU 43 4.062 3.286 3.286 324 2HB GLU 43 2HB GLU 43 4.710 1.780 1.780 325 1HG GLU 43 1HG GLU 43 6.921 2.955 2.955 326 2HG GLU 43 2HG GLU 43 6.085 4.478 4.478 327 HE2 GLU 43 HE2 GLU 43 4.121 4.316 4.316 328 H GLY 44 H GLY 44 4.581 2.624 2.624 329 1HA GLY 44 1HA GLY 44 4.612 0.061 0.061 330 2HA GLY 44 2HA GLY 44 3.101 -0.025 -0.025 331 H LEU 45 H LEU 45 4.827 1.862 1.862 332 HA LEU 45 HA LEU 45 4.195 3.174 3.174 333 1HB LEU 45 1HB LEU 45 1.351 2.040 2.040 334 2HB LEU 45 2HB LEU 45 1.875 3.196 3.196 335 HG LEU 45 HG LEU 45 1.763 1.079 1.079 336 1HD1 LEU 45 1HD2 LEU 45 3.602 2.569 2.569 337 2HD1 LEU 45 2HD2 LEU 45 4.763 1.731 1.731 338 3HD1 LEU 45 3HD2 LEU 45 3.963 0.851 0.851 339 1HD2 LEU 45 1HD1 LEU 45 2.075 -0.431 -0.431 340 2HD2 LEU 45 2HD1 LEU 45 3.013 -0.941 -0.941 341 3HD2 LEU 45 3HD1 LEU 45 3.832 -0.141 -0.141 342 H GLY 46 H GLY 46 4.541 5.167 5.167 343 1HA GLY 46 1HA GLY 46 2.687 6.598 6.598 344 2HA GLY 46 2HA GLY 46 4.221 7.186 7.186 345 H LEU 47 H LEU 47 1.182 6.172 6.172 346 HA LEU 47 HA LEU 47 0.549 8.935 8.935 347 1HB LEU 47 1HB LEU 47 0.366 8.478 8.478 348 2HB LEU 47 2HB LEU 47 2.011 8.476 8.476 349 HG LEU 47 HG LEU 47 0.543 5.809 5.809 350 1HD1 LEU 47 3HD1 LEU 47 0.266 7.124 7.124 351 2HD1 LEU 47 1HD1 LEU 47 2.022 7.417 7.417 352 3HD1 LEU 47 2HD1 LEU 47 1.378 5.764 5.764 353 1HD2 LEU 47 3HD2 LEU 47 3.544 6.531 6.531 354 2HD2 LEU 47 1HD2 LEU 47 2.740 5.574 5.574 355 3HD2 LEU 47 2HD2 LEU 47 2.848 4.934 4.934 356 H ALA 48 H ALA 48 -0.433 5.504 5.504 357 HA ALA 48 HA ALA 48 -3.215 6.217 6.217 358 1HB ALA 48 3HB ALA 48 -2.752 4.730 4.730 359 2HB ALA 48 1HB ALA 48 -4.320 4.961 4.961 360 3HB ALA 48 2HB ALA 48 -3.433 6.365 6.365 361 HXT ALA 48 HO OH 49 -2.772 3.421 3.421 Start of MODEL 4 1 1H LYS 1 1H LYS 1 -9.033 0.342 0.342 2 2H LYS 1 2H LYS 1 -8.728 -0.086 -0.086 3 3H LYS 1 3H LYS 1 -8.216 1.376 1.376 4 HA LYS 1 HA LYS 1 -10.447 2.169 2.169 5 1HB LYS 1 1HB LYS 1 -9.300 2.628 2.628 6 2HB LYS 1 2HB LYS 1 -9.761 1.075 1.075 7 1HG LYS 1 1HG LYS 1 -11.108 2.812 2.812 8 2HG LYS 1 2HG LYS 1 -12.133 1.728 1.728 9 1HD LYS 1 1HD LYS 1 -12.954 3.959 3.959 10 2HD LYS 1 2HD LYS 1 -12.351 3.413 3.413 11 1HE LYS 1 1HE LYS 1 -10.251 4.789 4.789 12 2HE LYS 1 2HE LYS 1 -10.752 5.243 5.243 13 1HZ LYS 1 1HZ LYS 1 -11.277 6.953 6.953 14 2HZ LYS 1 2HZ LYS 1 -12.162 5.939 5.939 15 H LYS 2 H LYS 2 -12.078 1.307 1.307 16 HA LYS 2 HA LYS 2 -14.016 0.166 0.166 17 1HB LYS 2 1HB LYS 2 -14.027 -1.188 -1.188 18 2HB LYS 2 2HB LYS 2 -15.351 -1.121 -1.121 19 1HG LYS 2 1HG LYS 2 -14.125 1.279 1.279 20 2HG LYS 2 2HG LYS 2 -15.624 0.459 0.459 21 1HD LYS 2 1HD LYS 2 -16.626 1.200 1.200 22 2HD LYS 2 2HD LYS 2 -15.114 2.003 2.003 23 1HE LYS 2 1HE LYS 2 -16.582 3.727 3.727 24 2HE LYS 2 2HE LYS 2 -15.368 3.527 3.527 25 1HZ LYS 2 1HZ LYS 2 -16.964 2.238 2.238 26 2HZ LYS 2 2HZ LYS 2 -17.571 3.713 3.713 27 H LYS 3 H LYS 3 -13.713 -1.124 -1.124 28 HA LYS 3 HA LYS 3 -13.084 -2.873 -2.873 29 1HB LYS 3 1HB LYS 3 -12.881 -4.759 -4.759 30 2HB LYS 3 2HB LYS 3 -12.836 -5.225 -5.225 31 1HG LYS 3 1HG LYS 3 -15.249 -3.977 -3.977 32 2HG LYS 3 2HG LYS 3 -15.021 -5.680 -5.680 33 1HD LYS 3 1HD LYS 3 -15.033 -5.168 -5.168 34 2HD LYS 3 2HD LYS 3 -15.327 -3.470 -3.470 35 1HE LYS 3 1HE LYS 3 -17.223 -5.779 -5.779 36 2HE LYS 3 2HE LYS 3 -17.392 -4.803 -4.803 37 1HZ LYS 3 1HZ LYS 3 -18.799 -4.019 -4.019 38 2HZ LYS 3 2HZ LYS 3 -17.530 -3.768 -3.768 39 H CYS 4 H CYS 4 -11.347 -1.465 -1.465 40 HA CYS 4 HA CYS 4 -8.571 -2.183 -2.183 41 1HB CYS 4 2HB CYS 4 -8.519 0.152 0.152 42 2HB CYS 4 1HB CYS 4 -9.520 -0.026 -0.026 43 H ILE 5 H ILE 5 -7.128 -0.616 -0.616 44 HA ILE 5 HA ILE 5 -7.180 -1.099 -1.099 45 HB ILE 5 HB ILE 5 -4.787 -0.454 -0.454 46 1HG1 ILE 5 1HG1 ILE 5 -5.988 -3.082 -3.082 47 2HG1 ILE 5 2HG1 ILE 5 -4.877 -2.553 -2.553 48 1HG2 ILE 5 2HG2 ILE 5 -4.593 0.440 0.440 49 2HG2 ILE 5 3HG2 ILE 5 -4.840 -1.198 -1.198 50 3HG2 ILE 5 1HG2 ILE 5 -3.401 -0.820 -0.820 51 1HD1 ILE 5 1HD1 ILE 5 -2.926 -2.969 -2.969 52 2HD1 ILE 5 2HD1 ILE 5 -4.057 -3.529 -3.529 53 3HD1 ILE 5 3HD1 ILE 5 -3.915 -4.422 -4.422 54 H ALA 6 H ALA 6 -8.016 0.770 0.770 55 HA ALA 6 HA ALA 6 -7.470 3.487 3.487 56 1HB ALA 6 2HB ALA 6 -9.872 3.012 3.012 57 2HB ALA 6 3HB ALA 6 -9.738 2.769 2.769 58 3HB ALA 6 1HB ALA 6 -9.407 4.368 4.368 59 H LYS 7 H LYS 7 -5.338 2.915 2.915 60 HA LYS 7 HA LYS 7 -4.730 4.376 4.376 61 1HB LYS 7 1HB LYS 7 -5.381 2.082 2.082 62 2HB LYS 7 2HB LYS 7 -4.170 1.328 1.328 63 1HG LYS 7 1HG LYS 7 -2.354 2.614 2.614 64 2HG LYS 7 2HG LYS 7 -3.595 3.345 3.345 65 1HD LYS 7 1HD LYS 7 -4.262 1.026 1.026 66 2HD LYS 7 2HD LYS 7 -3.063 0.315 0.315 67 1HE LYS 7 1HE LYS 7 -2.070 0.332 0.332 68 2HE LYS 7 2HE LYS 7 -1.208 1.550 1.550 69 1HZ LYS 7 1HZ LYS 7 -1.789 2.295 2.295 70 2HZ LYS 7 2HZ LYS 7 -3.386 2.074 2.074 71 H ASP 8 H ASP 8 -2.979 5.569 5.569 72 HA ASP 8 HA ASP 8 -1.205 4.927 4.927 73 1HB ASP 8 1HB ASP 8 -1.094 6.910 6.910 74 2HB ASP 8 2HB ASP 8 -0.119 6.938 6.938 75 HD1 ASP 8 HD2 ASP 8 -2.455 8.185 8.185 76 H TYR 9 H TYR 9 0.334 3.297 3.297 77 HA TYR 9 HA TYR 9 2.147 2.302 2.302 78 1HB TYR 9 2HB TYR 9 2.242 3.067 3.067 79 2HB TYR 9 1HB TYR 9 3.511 2.318 2.318 80 HD1 TYR 9 HD1 TYR 9 4.869 3.704 3.704 81 HD2 TYR 9 HD2 TYR 9 2.184 5.500 5.500 82 HE1 TYR 9 HE1 TYR 9 6.036 5.851 5.851 83 HE2 TYR 9 HE2 TYR 9 3.320 7.634 7.634 84 HH TYR 9 HH TYR 9 5.001 8.733 8.733 85 H GLY 10 H GLY 10 -0.417 1.362 1.362 86 1HA GLY 10 1HA GLY 10 -0.856 -0.278 -0.278 87 2HA GLY 10 2HA GLY 10 -2.032 -0.027 -0.027 88 H ARG 11 H ARG 11 0.285 -1.940 -1.940 89 HA ARG 11 HA ARG 11 1.281 -3.771 -3.771 90 1HB ARG 11 1HB ARG 11 0.594 -3.985 -3.985 91 2HB ARG 11 2HB ARG 11 -0.992 -4.585 -4.585 92 1HG ARG 11 1HG ARG 11 0.471 -6.364 -6.364 93 2HG ARG 11 2HG ARG 11 -0.050 -6.707 -6.707 94 1HD ARG 11 1HD ARG 11 2.183 -5.997 -5.997 95 2HD ARG 11 2HD ARG 11 2.724 -5.509 -5.509 96 1HH1 ARG 11 2HH2 ARG 11 4.063 -6.391 -6.391 97 2HH1 ARG 11 1HH2 ARG 11 4.888 -7.916 -7.916 98 1HH2 ARG 11 1HH1 ARG 11 2.919 -9.991 -9.991 99 2HH2 ARG 11 2HH1 ARG 11 4.278 -9.828 -9.828 100 H CYS 12 H CYS 12 0.793 -3.569 -3.569 101 HA CYS 12 HA CYS 12 -1.412 -4.792 -4.792 102 1HB CYS 12 2HB CYS 12 -0.660 -3.777 -3.777 103 2HB CYS 12 1HB CYS 12 -0.354 -2.643 -2.643 104 H LYS 13 H LYS 13 -0.791 -5.858 -5.858 105 HA LYS 13 HA LYS 13 1.330 -7.974 -7.974 106 1HB LYS 13 1HB LYS 13 -0.847 -8.979 -8.979 107 2HB LYS 13 2HB LYS 13 -1.573 -8.910 -8.910 108 1HG LYS 13 1HG LYS 13 0.323 -10.467 -10.467 109 2HG LYS 13 2HG LYS 13 0.932 -10.527 -10.527 110 1HD LYS 13 1HD LYS 13 -1.322 -11.494 -11.494 111 2HD LYS 13 2HD LYS 13 -1.866 -11.382 -11.382 112 1HE LYS 13 1HE LYS 13 -1.259 -13.681 -13.681 113 2HE LYS 13 2HE LYS 13 -0.018 -12.995 -12.995 114 1HZ LYS 13 1HZ LYS 13 0.898 -14.362 -14.362 115 2HZ LYS 13 2HZ LYS 13 0.211 -13.445 -13.445 116 H TRP 14 H TRP 14 1.672 -9.062 -9.062 117 HA TRP 14 HA TRP 14 0.979 -7.513 -7.513 118 1HB TRP 14 1HB TRP 14 3.326 -9.434 -9.434 119 2HB TRP 14 2HB TRP 14 2.902 -8.647 -8.647 120 HD1 TRP 14 HD1 TRP 14 2.456 -5.540 -5.540 121 HE1 TRP 14 HE1 TRP 14 4.652 -4.206 -4.206 122 HE3 TRP 14 HE3 TRP 14 5.760 -9.446 -9.446 123 HZ2 TRP 14 HZ2 TRP 14 7.420 -4.866 -4.866 124 HZ3 TRP 14 HZ3 TRP 14 8.171 -9.011 -9.011 125 HH2 TRP 14 HH2 TRP 14 8.989 -6.757 -6.757 126 H GLY 15 H GLY 15 -0.883 -8.397 -8.397 127 1HA GLY 15 1HA GLY 15 -2.300 -10.213 -10.213 128 2HA GLY 15 2HA GLY 15 -1.304 -11.433 -11.433 129 H GLY 16 H GLY 16 -2.881 -8.461 -8.461 130 1HA GLY 16 1HA GLY 16 -4.776 -9.968 -9.968 131 2HA GLY 16 2HA GLY 16 -3.587 -8.832 -8.832 132 H THR 17 H THR 17 -5.159 -7.695 -7.695 133 HA THR 17 HA THR 17 -7.275 -6.270 -6.270 134 HB THR 17 HB THR 17 -6.123 -4.495 -4.495 135 HG1 THR 17 HG1 THR 17 -5.686 -6.573 -6.573 136 1HG2 THR 17 1HG2 THR 17 -8.225 -4.083 -4.083 137 2HG2 THR 17 2HG2 THR 17 -8.946 -5.564 -5.564 138 3HG2 THR 17 3HG2 THR 17 -8.380 -4.296 -4.296 139 HA PRO 18 HA PRO 18 -4.838 -3.653 -3.653 140 1HB PRO 18 1HB PRO 18 -6.627 -1.501 -1.501 141 2HB PRO 18 2HB PRO 18 -6.809 -3.122 -3.122 142 1HG PRO 18 1HG PRO 18 -7.933 -2.146 -2.146 143 2HG PRO 18 2HG PRO 18 -8.910 -2.710 -2.710 144 1HD PRO 18 1HD PRO 18 -8.307 -4.573 -4.573 145 2HD PRO 18 2HD PRO 18 -7.799 -4.993 -4.993 146 H CYS 19 H CYS 19 -6.142 -2.018 -2.018 147 HA CYS 19 HA CYS 19 -5.242 -0.329 -0.329 148 1HB CYS 19 1HB CYS 19 -3.299 0.769 0.769 149 2HB CYS 19 2HB CYS 19 -3.427 1.249 1.249 150 H CYS 20 H CYS 20 -6.103 1.740 1.740 151 HA CYS 20 HA CYS 20 -8.378 1.805 1.805 152 1HB CYS 20 1HB CYS 20 -8.277 2.054 2.054 153 2HB CYS 20 2HB CYS 20 -8.505 3.669 3.669 154 H ARG 21 H ARG 21 -6.524 4.654 4.654 155 HA ARG 21 HA ARG 21 -7.677 6.223 6.223 156 1HB ARG 21 1HB ARG 21 -7.495 7.166 7.166 157 2HB ARG 21 2HB ARG 21 -8.082 8.113 8.113 158 1HG ARG 21 1HG ARG 21 -9.437 5.505 5.505 159 2HG ARG 21 2HG ARG 21 -9.834 7.090 7.090 160 1HD ARG 21 1HD ARG 21 -10.468 7.816 7.816 161 2HD ARG 21 2HD ARG 21 -10.113 6.201 6.201 162 1HH1 ARG 21 2HH2 ARG 21 -10.814 4.313 4.313 163 2HH1 ARG 21 1HH2 ARG 21 -12.314 3.277 3.277 164 1HH2 ARG 21 1HH1 ARG 21 -14.099 5.774 5.774 165 2HH2 ARG 21 2HH1 ARG 21 -14.044 4.049 4.049 166 H GLY 22 H GLY 22 -5.629 5.677 5.677 167 1HA GLY 22 1HA GLY 22 -3.610 6.645 6.645 168 2HA GLY 22 2HA GLY 22 -3.712 7.970 7.970 169 H ARG 23 H ARG 23 -3.061 4.460 4.460 170 HA ARG 23 HA ARG 23 -0.789 4.783 4.783 171 1HB ARG 23 1HB ARG 23 -3.322 3.179 3.179 172 2HB ARG 23 2HB ARG 23 -1.802 2.614 2.614 173 1HG ARG 23 1HG ARG 23 -1.468 4.593 4.593 174 2HG ARG 23 2HG ARG 23 -2.795 5.442 5.442 175 1HD ARG 23 1HD ARG 23 -4.374 3.527 3.527 176 2HD ARG 23 2HD ARG 23 -3.026 3.027 3.027 177 1HH1 ARG 23 2HH2 ARG 23 -5.955 4.509 4.509 178 2HH1 ARG 23 1HH2 ARG 23 -6.919 5.711 5.711 179 1HH2 ARG 23 1HH1 ARG 23 -4.235 6.604 6.604 180 2HH2 ARG 23 2HH1 ARG 23 -6.014 6.810 6.810 181 H GLY 24 H GLY 24 0.528 3.006 3.006 182 1HA GLY 24 1HA GLY 24 1.199 1.541 1.541 183 2HA GLY 24 2HA GLY 24 2.289 1.973 1.973 184 H CYS 25 H CYS 25 2.876 0.354 0.354 185 HA CYS 25 HA CYS 25 2.013 -1.369 -1.369 186 1HB CYS 25 1HB CYS 25 0.323 -2.680 -2.680 187 2HB CYS 25 2HB CYS 25 1.501 -3.145 -3.145 188 H ILE 26 H ILE 26 4.033 -1.466 -1.466 189 HA ILE 26 HA ILE 26 6.179 -2.807 -2.807 190 HB ILE 26 HB ILE 26 6.805 -0.805 -0.805 191 1HG1 ILE 26 1HG1 ILE 26 6.016 0.606 0.606 192 2HG1 ILE 26 2HG1 ILE 26 7.757 0.726 0.726 193 1HG2 ILE 26 3HG2 ILE 26 8.643 -2.484 -2.484 194 2HG2 ILE 26 1HG2 ILE 26 9.205 -1.002 -1.002 195 3HG2 ILE 26 2HG2 ILE 26 8.511 -2.348 -2.348 196 1HD1 ILE 26 2HD1 ILE 26 7.796 -0.767 -0.767 197 2HD1 ILE 26 3HD1 ILE 26 6.015 -0.769 -0.769 198 3HD1 ILE 26 1HD1 ILE 26 6.874 0.747 0.747 199 H CYS 27 H CYS 27 7.095 -4.275 -4.275 200 HA CYS 27 HA CYS 27 6.353 -5.281 -5.281 201 1HB CYS 27 1HB CYS 27 6.948 -7.379 -7.379 202 2HB CYS 27 2HB CYS 27 6.409 -7.570 -7.570 203 H SER 28 H SER 28 8.267 -7.234 -7.234 204 HA SER 28 HA SER 28 10.717 -5.466 -5.466 205 1HB SER 28 1HB SER 28 9.742 -6.249 -6.249 206 2HB SER 28 2HB SER 28 9.635 -7.957 -7.957 207 HG SER 28 HG SER 28 11.207 -7.480 -7.480 208 H ILE 29 H ILE 29 12.297 -7.140 -7.140 209 HA ILE 29 HA ILE 29 13.324 -8.678 -8.678 210 HB ILE 29 HB ILE 29 15.717 -8.551 -8.551 211 1HG1 ILE 29 1HG1 ILE 29 16.421 -6.400 -6.400 212 2HG1 ILE 29 2HG1 ILE 29 14.755 -5.922 -5.922 213 1HG2 ILE 29 2HG2 ILE 29 14.953 -7.596 -7.596 214 2HG2 ILE 29 3HG2 ILE 29 14.414 -6.108 -6.108 215 3HG2 ILE 29 1HG2 ILE 29 16.151 -6.529 -6.529 216 1HD1 ILE 29 3HD1 ILE 29 16.142 -8.336 -8.336 217 2HD1 ILE 29 1HD1 ILE 29 15.852 -6.744 -6.744 218 3HD1 ILE 29 2HD1 ILE 29 14.474 -7.786 -7.786 219 H MET 30 H MET 30 11.685 -9.804 -9.804 220 HA MET 30 HA MET 30 12.395 -12.341 -12.341 221 1HB MET 30 1HB MET 30 12.489 -10.829 -10.829 222 2HB MET 30 2HB MET 30 10.805 -10.496 -10.496 223 1HG MET 30 1HG MET 30 11.165 -12.234 -12.234 224 2HG MET 30 2HG MET 30 10.339 -12.997 -12.997 225 1HE MET 30 3HE MET 30 11.827 -14.654 -14.654 226 2HE MET 30 2HE MET 30 11.114 -15.459 -15.459 227 3HE MET 30 1HE MET 30 12.794 -15.829 -15.829 228 H GLY 31 H GLY 31 9.740 -9.955 -9.955 229 1HA GLY 31 2HA GLY 31 7.532 -10.298 -10.298 230 2HA GLY 31 1HA GLY 31 7.745 -11.949 -11.949 231 H THR 32 H THR 32 8.621 -10.428 -10.428 232 HA THR 32 HA THR 32 6.003 -10.802 -10.802 233 HB THR 32 HB THR 32 6.297 -11.127 -11.127 234 HG1 THR 32 HG1 THR 32 8.295 -11.619 -11.619 235 1HG2 THR 32 2HG2 THR 32 6.431 -13.410 -13.410 236 2HG2 THR 32 3HG2 THR 32 8.207 -13.317 -13.317 237 3HG2 THR 32 1HG2 THR 32 7.304 -13.574 -13.574 238 H ASN 33 H ASN 33 5.604 -9.108 -9.108 239 HA ASN 33 HA ASN 33 7.601 -6.975 -6.975 240 1HB ASN 33 2HB ASN 33 6.542 -7.144 -7.144 241 2HB ASN 33 1HB ASN 33 7.282 -8.615 -8.615 242 1HD2 ASN 33 1HD2 ASN 33 4.059 -9.832 -9.832 243 2HD2 ASN 33 2HD2 ASN 33 5.756 -9.299 -9.299 244 H CYS 34 H CYS 34 4.795 -6.857 -6.857 245 HA CYS 34 HA CYS 34 5.324 -4.470 -4.470 246 1HB CYS 34 1HB CYS 34 3.645 -6.551 -6.551 247 2HB CYS 34 2HB CYS 34 2.578 -5.239 -5.239 248 H GLU 35 H GLU 35 3.414 -3.250 -3.250 249 HA GLU 35 HA GLU 35 1.974 -1.496 -1.496 250 1HB GLU 35 1HB GLU 35 3.392 0.608 0.608 251 2HB GLU 35 2HB GLU 35 4.162 -0.668 -0.668 252 1HG GLU 35 1HG GLU 35 5.746 -1.117 -1.117 253 2HG GLU 35 2HG GLU 35 4.869 -0.054 -0.054 254 HE1 GLU 35 HE2 GLU 35 7.145 1.539 1.539 255 H CYS 36 H CYS 36 0.561 0.017 0.017 256 HA CYS 36 HA CYS 36 0.516 -0.117 -0.117 257 1HB CYS 36 1HB CYS 36 -1.572 0.852 0.852 258 2HB CYS 36 2HB CYS 36 -1.606 1.368 1.368 259 H LYS 37 H LYS 37 2.312 1.200 1.200 260 HA LYS 37 HA LYS 37 3.249 3.259 3.259 261 1HB LYS 37 1HB LYS 37 4.488 2.080 2.080 262 2HB LYS 37 2HB LYS 37 3.770 3.143 3.143 263 1HG LYS 37 1HG LYS 37 4.954 5.094 5.094 264 2HG LYS 37 2HG LYS 37 5.301 4.280 4.280 265 1HD LYS 37 1HD LYS 37 7.363 4.426 4.426 266 2HD LYS 37 2HD LYS 37 6.900 2.753 2.753 267 1HE LYS 37 1HE LYS 37 7.814 2.974 2.974 268 2HE LYS 37 2HE LYS 37 6.093 2.685 2.685 269 1HZ LYS 37 1HZ LYS 37 6.851 4.435 4.435 270 2HZ LYS 37 2HZ LYS 37 5.770 5.049 5.049 271 HA PRO 38 HA PRO 38 0.154 6.235 6.235 272 1HB PRO 38 1HB PRO 38 2.257 8.477 8.477 273 2HB PRO 38 2HB PRO 38 0.850 8.316 8.316 274 1HG PRO 38 1HG PRO 38 3.336 7.525 7.525 275 2HG PRO 38 2HG PRO 38 1.917 6.575 6.575 276 1HD PRO 38 1HD PRO 38 3.994 5.891 5.891 277 2HD PRO 38 2HD PRO 38 2.972 4.823 4.823 278 H ARG 39 H ARG 39 2.414 7.623 7.623 279 HA ARG 39 HA ARG 39 0.108 8.280 8.280 280 1HB ARG 39 1HB ARG 39 0.902 10.569 10.569 281 2HB ARG 39 2HB ARG 39 0.059 10.322 10.322 282 1HG ARG 39 1HG ARG 39 2.247 10.411 10.411 283 2HG ARG 39 2HG ARG 39 3.116 10.623 10.623 284 1HD ARG 39 1HD ARG 39 2.922 12.786 12.786 285 2HD ARG 39 2HD ARG 39 1.933 12.805 12.805 286 1HH1 ARG 39 2HH2 ARG 39 0.167 13.356 13.356 287 2HH1 ARG 39 1HH2 ARG 39 -1.457 14.061 14.061 288 1HH2 ARG 39 1HH1 ARG 39 -0.953 13.507 13.507 289 2HH2 ARG 39 2HH1 ARG 39 -2.044 14.138 14.138 290 H LEU 40 H LEU 40 0.642 7.231 7.231 291 HA LEU 40 HA LEU 40 3.479 7.123 7.123 292 1HB LEU 40 1HB LEU 40 2.917 4.915 4.915 293 2HB LEU 40 2HB LEU 40 1.461 4.866 4.866 294 HG LEU 40 HG LEU 40 2.851 4.908 4.908 295 1HD1 LEU 40 2HD1 LEU 40 4.999 5.907 5.907 296 2HD1 LEU 40 3HD1 LEU 40 5.271 4.495 4.495 297 3HD1 LEU 40 1HD1 LEU 40 5.315 4.321 4.321 298 1HD2 LEU 40 3HD2 LEU 40 1.967 2.768 2.768 299 2HD2 LEU 40 1HD2 LEU 40 3.538 2.514 2.514 300 3HD2 LEU 40 2HD2 LEU 40 3.431 2.532 2.532 301 H ILE 41 H ILE 41 0.680 6.548 6.548 302 HA ILE 41 HA ILE 41 0.991 7.969 7.969 303 HB ILE 41 HB ILE 41 -1.132 7.006 7.006 304 1HG1 ILE 41 1HG1 ILE 41 -1.255 5.215 5.215 305 2HG1 ILE 41 2HG1 ILE 41 -2.244 6.647 6.647 306 1HG2 ILE 41 3HG2 ILE 41 1.066 5.914 5.914 307 2HG2 ILE 41 1HG2 ILE 41 0.826 4.816 4.816 308 3HG2 ILE 41 2HG2 ILE 41 -0.277 4.760 4.760 309 1HD1 ILE 41 2HD1 ILE 41 -3.301 5.654 5.654 310 2HD1 ILE 41 3HD1 ILE 41 -2.357 4.161 4.161 311 3HD1 ILE 41 1HD1 ILE 41 -3.560 4.671 4.671 312 H MET 42 H MET 42 0.643 9.146 9.146 313 HA MET 42 HA MET 42 -1.182 11.448 11.448 314 1HB MET 42 1HB MET 42 -0.607 10.817 10.817 315 2HB MET 42 2HB MET 42 -1.360 12.298 12.298 316 1HG MET 42 1HG MET 42 -2.536 9.477 9.477 317 2HG MET 42 2HG MET 42 -3.049 10.656 10.656 318 1HE MET 42 2HE MET 42 -5.559 10.227 10.227 319 2HE MET 42 1HE MET 42 -5.986 10.556 10.556 320 3HE MET 42 3HE MET 42 -4.905 9.188 9.188 321 H GLU 43 H GLU 43 1.805 10.737 10.737 322 HA GLU 43 HA GLU 43 3.134 13.225 13.225 323 1HB GLU 43 1HB GLU 43 3.530 10.742 10.742 324 2HB GLU 43 2HB GLU 43 4.958 11.200 11.200 325 1HG GLU 43 1HG GLU 43 3.204 13.236 13.236 326 2HG GLU 43 2HG GLU 43 4.456 12.294 12.294 327 HE2 GLU 43 HE2 GLU 43 5.337 15.631 15.631 328 H GLY 44 H GLY 44 2.438 10.976 10.976 329 1HA GLY 44 1HA GLY 44 4.324 11.716 11.716 330 2HA GLY 44 2HA GLY 44 4.500 10.008 10.008 331 H LEU 45 H LEU 45 2.226 12.458 12.458 332 HA LEU 45 HA LEU 45 0.871 10.416 10.416 333 1HB LEU 45 1HB LEU 45 -1.385 11.401 11.401 334 2HB LEU 45 2HB LEU 45 -0.730 10.496 10.496 335 HG LEU 45 HG LEU 45 -0.316 12.506 12.506 336 1HD1 LEU 45 1HD2 LEU 45 -1.428 14.174 14.174 337 2HD1 LEU 45 2HD2 LEU 45 -1.178 14.785 14.785 338 3HD1 LEU 45 3HD2 LEU 45 0.208 14.264 14.264 339 1HD2 LEU 45 1HD1 LEU 45 -2.573 11.408 11.408 340 2HD2 LEU 45 2HD1 LEU 45 -2.684 13.145 13.145 341 3HD2 LEU 45 3HD1 LEU 45 -3.182 12.497 12.497 342 H GLY 46 H GLY 46 2.396 13.431 13.431 343 1HA GLY 46 1HA GLY 46 2.417 14.114 14.114 344 2HA GLY 46 2HA GLY 46 0.811 14.677 14.677 345 H LEU 47 H LEU 47 0.672 16.196 16.196 346 HA LEU 47 HA LEU 47 2.938 18.153 18.153 347 1HB LEU 47 1HB LEU 47 1.546 19.643 19.643 348 2HB LEU 47 2HB LEU 47 0.753 19.132 19.132 349 HG LEU 47 HG LEU 47 0.012 17.954 17.954 350 1HD1 LEU 47 2HD1 LEU 47 -0.245 20.438 20.438 351 2HD1 LEU 47 3HD1 LEU 47 -1.259 20.419 20.419 352 3HD1 LEU 47 1HD1 LEU 47 -1.824 19.633 19.633 353 1HD2 LEU 47 2HD2 LEU 47 -1.623 18.093 18.093 354 2HD2 LEU 47 3HD2 LEU 47 -0.909 16.626 16.626 355 3HD2 LEU 47 1HD2 LEU 47 -2.211 17.457 17.457 356 H ALA 48 H ALA 48 1.507 15.708 15.708 357 HA ALA 48 HA ALA 48 2.296 14.688 14.688 358 1HB ALA 48 2HB ALA 48 4.560 14.601 14.601 359 2HB ALA 48 3HB ALA 48 4.954 16.208 16.208 360 3HB ALA 48 1HB ALA 48 4.628 14.853 14.853 361 HXT ALA 48 HO OH 49 1.615 16.353 16.353 Start of MODEL 5 1 1H LYS 1 1H LYS 1 -8.556 -2.634 -2.634 2 2H LYS 1 2H LYS 1 -8.937 -2.746 -2.746 3 3H LYS 1 3H LYS 1 -7.373 -2.949 -2.949 4 HA LYS 1 HA LYS 1 -7.887 -4.939 -4.939 5 1HB LYS 1 1HB LYS 1 -7.215 -4.993 -4.993 6 2HB LYS 1 2HB LYS 1 -8.903 -4.968 -4.968 7 1HG LYS 1 1HG LYS 1 -8.064 -7.214 -7.214 8 2HG LYS 1 2HG LYS 1 -9.253 -7.223 -7.223 9 1HD LYS 1 1HD LYS 1 -7.381 -7.156 -7.156 10 2HD LYS 1 2HD LYS 1 -6.180 -7.171 -7.171 11 1HE LYS 1 1HE LYS 1 -8.261 -9.418 -9.418 12 2HE LYS 1 2HE LYS 1 -6.626 -9.407 -9.407 13 1HZ LYS 1 1HZ LYS 1 -6.766 -10.718 -10.718 14 2HZ LYS 1 2HZ LYS 1 -7.314 -9.458 -9.458 15 H LYS 2 H LYS 2 -9.348 -6.253 -6.253 16 HA LYS 2 HA LYS 2 -11.297 -7.131 -7.131 17 1HB LYS 2 1HB LYS 2 -12.123 -7.312 -7.312 18 2HB LYS 2 2HB LYS 2 -12.959 -5.776 -5.776 19 1HG LYS 2 1HG LYS 2 -14.306 -6.767 -6.767 20 2HG LYS 2 2HG LYS 2 -13.473 -8.306 -8.306 21 1HD LYS 2 1HD LYS 2 -14.377 -8.441 -8.441 22 2HD LYS 2 2HD LYS 2 -15.188 -6.885 -6.885 23 1HE LYS 2 1HE LYS 2 -16.570 -7.877 -7.877 24 2HE LYS 2 2HE LYS 2 -15.770 -9.438 -9.438 25 1HZ LYS 2 1HZ LYS 2 -17.888 -9.301 -9.301 26 2HZ LYS 2 2HZ LYS 2 -17.421 -8.001 -8.001 27 H LYS 3 H LYS 3 -11.384 -6.280 -6.280 28 HA LYS 3 HA LYS 3 -11.777 -4.920 -4.920 29 1HB LYS 3 1HB LYS 3 -14.162 -5.168 -5.168 30 2HB LYS 3 2HB LYS 3 -14.059 -3.612 -3.612 31 1HG LYS 3 1HG LYS 3 -13.574 -2.490 -2.490 32 2HG LYS 3 2HG LYS 3 -13.605 -4.061 -4.061 33 1HD LYS 3 1HD LYS 3 -16.017 -4.377 -4.377 34 2HD LYS 3 2HD LYS 3 -15.988 -2.805 -2.805 35 1HE LYS 3 1HE LYS 3 -15.501 -1.672 -1.672 36 2HE LYS 3 2HE LYS 3 -15.523 -3.248 -3.248 37 1HZ LYS 3 1HZ LYS 3 -17.803 -2.062 -2.062 38 2HZ LYS 3 2HZ LYS 3 -17.823 -3.521 -3.521 39 H CYS 4 H CYS 4 -9.737 -4.083 -4.083 40 HA CYS 4 HA CYS 4 -7.946 -2.697 -2.697 41 1HB CYS 4 1HB CYS 4 -8.109 -0.416 -0.416 42 2HB CYS 4 2HB CYS 4 -8.885 -1.402 -1.402 43 H ILE 5 H ILE 5 -7.143 -0.675 -0.675 44 HA ILE 5 HA ILE 5 -7.920 -0.765 -0.765 45 HB ILE 5 HB ILE 5 -5.142 -0.363 -0.363 46 1HG1 ILE 5 1HG1 ILE 5 -6.533 -2.991 -2.991 47 2HG1 ILE 5 2HG1 ILE 5 -5.621 -2.498 -2.498 48 1HG2 ILE 5 2HG2 ILE 5 -5.541 0.380 0.380 49 2HG2 ILE 5 3HG2 ILE 5 -5.821 -1.320 -1.320 50 3HG2 ILE 5 1HG2 ILE 5 -4.231 -0.790 -0.790 51 1HD1 ILE 5 2HD1 ILE 5 -3.440 -2.686 -2.686 52 2HD1 ILE 5 3HD1 ILE 5 -4.362 -3.326 -3.326 53 3HD1 ILE 5 1HD1 ILE 5 -4.328 -4.220 -4.220 54 H ALA 6 H ALA 6 -8.351 1.237 1.237 55 HA ALA 6 HA ALA 6 -7.605 3.776 3.776 56 1HB ALA 6 3HB ALA 6 -10.020 3.387 3.387 57 2HB ALA 6 1HB ALA 6 -9.998 3.369 3.369 58 3HB ALA 6 2HB ALA 6 -9.574 4.854 4.854 59 H LYS 7 H LYS 7 -5.507 3.133 3.133 60 HA LYS 7 HA LYS 7 -5.222 4.257 4.257 61 1HB LYS 7 1HB LYS 7 -3.485 2.561 2.561 62 2HB LYS 7 2HB LYS 7 -4.864 1.823 1.823 63 1HG LYS 7 1HG LYS 7 -2.214 2.665 2.665 64 2HG LYS 7 2HG LYS 7 -2.902 1.080 1.080 65 1HD LYS 7 1HD LYS 7 -3.298 1.200 1.200 66 2HD LYS 7 2HD LYS 7 -4.764 1.955 1.955 67 1HE LYS 7 1HE LYS 7 -3.857 4.219 4.219 68 2HE LYS 7 2HE LYS 7 -2.250 3.563 3.563 69 1HZ LYS 7 1HZ LYS 7 -3.511 4.099 4.099 70 2HZ LYS 7 2HZ LYS 7 -4.746 3.115 3.115 71 H ASP 8 H ASP 8 -3.032 4.489 4.489 72 HA ASP 8 HA ASP 8 -1.220 5.961 5.961 73 1HB ASP 8 1HB ASP 8 -1.943 7.879 7.879 74 2HB ASP 8 2HB ASP 8 -1.580 7.045 7.045 75 HD1 ASP 8 HD2 ASP 8 1.467 8.441 8.441 76 H TYR 9 H TYR 9 -0.007 3.717 3.717 77 HA TYR 9 HA TYR 9 1.675 2.676 2.676 78 1HB TYR 9 2HB TYR 9 2.160 3.473 3.473 79 2HB TYR 9 1HB TYR 9 3.285 2.858 2.858 80 HD1 TYR 9 HD1 TYR 9 2.876 4.809 4.809 81 HD2 TYR 9 HD2 TYR 9 2.716 5.645 5.645 82 HE1 TYR 9 HE1 TYR 9 3.651 7.073 7.073 83 HE2 TYR 9 HE2 TYR 9 3.535 7.893 7.893 84 HH TYR 9 HH TYR 9 4.131 9.387 9.387 85 H GLY 10 H GLY 10 -0.218 1.392 1.392 86 1HA GLY 10 1HA GLY 10 -1.495 -0.226 -0.226 87 2HA GLY 10 2HA GLY 10 -1.532 -0.563 -0.563 88 H ARG 11 H ARG 11 -1.166 -2.748 -2.748 89 HA ARG 11 HA ARG 11 1.682 -3.518 -3.518 90 1HB ARG 11 1HB ARG 11 -0.290 -4.828 -4.828 91 2HB ARG 11 2HB ARG 11 1.289 -5.466 -5.466 92 1HG ARG 11 1HG ARG 11 0.769 -2.799 -2.799 93 2HG ARG 11 2HG ARG 11 1.213 -4.328 -4.328 94 1HD ARG 11 1HD ARG 11 3.409 -4.305 -4.305 95 2HD ARG 11 2HD ARG 11 2.955 -2.688 -2.688 96 1HH1 ARG 11 2HH2 ARG 11 5.377 -2.954 -2.954 97 2HH1 ARG 11 1HH2 ARG 11 6.535 -2.204 -2.204 98 1HH2 ARG 11 1HH1 ARG 11 4.091 -1.779 -1.779 99 2HH2 ARG 11 2HH1 ARG 11 5.850 -1.582 -1.582 100 H CYS 12 H CYS 12 0.839 -3.452 -3.452 101 HA CYS 12 HA CYS 12 -1.356 -4.972 -4.972 102 1HB CYS 12 2HB CYS 12 -0.681 -4.171 -4.171 103 2HB CYS 12 1HB CYS 12 -0.533 -2.944 -2.944 104 H LYS 13 H LYS 13 -0.951 -6.282 -6.282 105 HA LYS 13 HA LYS 13 1.493 -8.038 -8.038 106 1HB LYS 13 1HB LYS 13 -0.369 -9.280 -9.280 107 2HB LYS 13 2HB LYS 13 -1.307 -9.387 -9.387 108 1HG LYS 13 1HG LYS 13 0.657 -10.697 -10.697 109 2HG LYS 13 2HG LYS 13 1.502 -10.577 -10.577 110 1HD LYS 13 1HD LYS 13 -0.424 -11.811 -11.811 111 2HD LYS 13 2HD LYS 13 -1.229 -11.877 -11.877 112 1HE LYS 13 1HE LYS 13 -0.252 -14.046 -14.046 113 2HE LYS 13 2HE LYS 13 0.702 -13.263 -13.263 114 1HZ LYS 13 1HZ LYS 13 1.460 -13.376 -13.376 115 2HZ LYS 13 2HZ LYS 13 2.372 -12.735 -12.735 116 H TRP 14 H TRP 14 1.756 -9.083 -9.083 117 HA TRP 14 HA TRP 14 0.335 -7.944 -7.944 118 1HB TRP 14 1HB TRP 14 3.288 -8.698 -8.698 119 2HB TRP 14 2HB TRP 14 2.471 -8.859 -8.859 120 HD1 TRP 14 HD1 TRP 14 1.309 -5.534 -5.534 121 HE1 TRP 14 HE1 TRP 14 2.296 -3.504 -3.504 122 HE3 TRP 14 HE3 TRP 14 4.667 -8.160 -8.160 123 HZ2 TRP 14 HZ2 TRP 14 4.341 -3.176 -3.176 124 HZ3 TRP 14 HZ3 TRP 14 6.129 -6.889 -6.889 125 HH2 TRP 14 HH2 TRP 14 5.969 -4.436 -4.436 126 H GLY 15 H GLY 15 -1.221 -9.302 -9.302 127 1HA GLY 15 1HA GLY 15 -2.022 -11.661 -11.661 128 2HA GLY 15 2HA GLY 15 -0.818 -12.343 -12.343 129 H GLY 16 H GLY 16 -2.886 -9.520 -9.520 130 1HA GLY 16 1HA GLY 16 -4.842 -10.930 -10.930 131 2HA GLY 16 2HA GLY 16 -3.633 -9.842 -9.842 132 H THR 17 H THR 17 -5.186 -8.562 -8.562 133 HA THR 17 HA THR 17 -6.933 -6.939 -6.939 134 HB THR 17 HB THR 17 -6.030 -5.184 -5.184 135 HG1 THR 17 HG1 THR 17 -7.118 -6.389 -6.389 136 1HG2 THR 17 3HG2 THR 17 -8.808 -6.025 -6.025 137 2HG2 THR 17 1HG2 THR 17 -8.337 -4.770 -4.770 138 3HG2 THR 17 2HG2 THR 17 -7.840 -4.633 -4.633 139 HA PRO 18 HA PRO 18 -3.425 -4.328 -4.328 140 1HB PRO 18 1HB PRO 18 -4.881 -2.478 -2.478 141 2HB PRO 18 2HB PRO 18 -4.980 -4.177 -4.177 142 1HG PRO 18 1HG PRO 18 -6.813 -2.752 -2.752 143 2HG PRO 18 2HG PRO 18 -7.383 -3.367 -3.367 144 1HD PRO 18 1HD PRO 18 -7.529 -5.033 -5.033 145 2HD PRO 18 2HD PRO 18 -6.706 -5.708 -5.708 146 H CYS 19 H CYS 19 -4.584 -1.610 -1.610 147 HA CYS 19 HA CYS 19 -4.947 -0.730 -0.730 148 1HB CYS 19 1HB CYS 19 -2.756 1.045 1.045 149 2HB CYS 19 2HB CYS 19 -3.270 0.756 0.756 150 H CYS 20 H CYS 20 -6.136 1.171 1.171 151 HA CYS 20 HA CYS 20 -7.469 1.529 1.529 152 1HB CYS 20 1HB CYS 20 -8.440 1.824 1.824 153 2HB CYS 20 2HB CYS 20 -8.642 3.362 3.362 154 H ARG 21 H ARG 21 -8.119 3.649 3.649 155 HA ARG 21 HA ARG 21 -7.503 5.567 5.567 156 1HB ARG 21 1HB ARG 21 -7.107 6.804 6.804 157 2HB ARG 21 2HB ARG 21 -7.785 7.523 7.523 158 1HG ARG 21 1HG ARG 21 -9.788 5.876 5.876 159 2HG ARG 21 2HG ARG 21 -9.071 5.351 5.351 160 1HD ARG 21 1HD ARG 21 -9.164 7.735 7.735 161 2HD ARG 21 2HD ARG 21 -9.922 8.253 8.253 162 1HH1 ARG 21 2HH2 ARG 21 -9.481 5.942 5.942 163 2HH1 ARG 21 1HH2 ARG 21 -10.759 5.239 5.239 164 1HH2 ARG 21 1HH1 ARG 21 -13.378 6.527 6.527 165 2HH2 ARG 21 2HH1 ARG 21 -12.815 5.549 5.549 166 H GLY 22 H GLY 22 -5.356 4.481 4.481 167 1HA GLY 22 1HA GLY 22 -3.207 5.144 5.144 168 2HA GLY 22 2HA GLY 22 -3.234 6.620 6.620 169 H ARG 23 H ARG 23 -2.098 3.392 3.392 170 HA ARG 23 HA ARG 23 -1.208 3.372 3.372 171 1HB ARG 23 1HB ARG 23 -1.284 1.035 1.035 172 2HB ARG 23 2HB ARG 23 -2.781 1.623 1.623 173 1HG ARG 23 1HG ARG 23 -1.876 0.978 0.978 174 2HG ARG 23 2HG ARG 23 -0.381 0.427 0.427 175 1HD ARG 23 1HD ARG 23 -1.776 -1.203 -1.203 176 2HD ARG 23 2HD ARG 23 -3.189 -0.759 -0.759 177 1HH1 ARG 23 2HH2 ARG 23 -1.236 -3.008 -3.008 178 2HH1 ARG 23 1HH2 ARG 23 -0.654 -4.550 -4.550 179 1HH2 ARG 23 1HH1 ARG 23 -1.166 -3.355 -3.355 180 2HH2 ARG 23 2HH1 ARG 23 -0.625 -4.732 -4.732 181 H GLY 24 H GLY 24 0.452 1.966 1.966 182 1HA GLY 24 1HA GLY 24 3.106 2.153 2.153 183 2HA GLY 24 2HA GLY 24 3.026 2.245 2.245 184 H CYS 25 H CYS 25 2.640 0.663 0.663 185 HA CYS 25 HA CYS 25 2.611 -1.532 -1.532 186 1HB CYS 25 1HB CYS 25 0.540 -2.277 -2.277 187 2HB CYS 25 2HB CYS 25 1.384 -2.725 -2.725 188 H ILE 26 H ILE 26 4.908 -0.467 -0.467 189 HA ILE 26 HA ILE 26 6.724 -2.503 -2.503 190 HB ILE 26 HB ILE 26 7.498 -0.336 -0.336 191 1HG1 ILE 26 1HG1 ILE 26 7.575 -0.403 -0.403 192 2HG1 ILE 26 2HG1 ILE 26 6.593 0.650 0.650 193 1HG2 ILE 26 3HG2 ILE 26 9.216 -2.341 -2.341 194 2HG2 ILE 26 1HG2 ILE 26 9.896 -0.841 -0.841 195 3HG2 ILE 26 2HG2 ILE 26 9.098 -2.051 -2.051 196 1HD1 ILE 26 1HD1 ILE 26 8.644 1.869 1.869 197 2HD1 ILE 26 2HD1 ILE 26 9.639 0.886 0.886 198 3HD1 ILE 26 3HD1 ILE 26 8.388 1.976 1.976 199 H CYS 27 H CYS 27 7.628 -3.935 -3.935 200 HA CYS 27 HA CYS 27 6.538 -4.736 -4.736 201 1HB CYS 27 1HB CYS 27 6.719 -6.709 -6.709 202 2HB CYS 27 2HB CYS 27 6.019 -6.948 -6.948 203 H SER 28 H SER 28 7.370 -7.038 -7.038 204 HA SER 28 HA SER 28 10.298 -7.201 -7.201 205 1HB SER 28 1HB SER 28 10.060 -6.776 -6.776 206 2HB SER 28 2HB SER 28 10.031 -5.566 -5.566 207 HG SER 28 HG SER 28 8.495 -5.168 -5.168 208 H ILE 29 H ILE 29 10.903 -8.590 -8.590 209 HA ILE 29 HA ILE 29 11.321 -10.983 -10.983 210 HB ILE 29 HB ILE 29 9.164 -11.168 -11.168 211 1HG1 ILE 29 1HG1 ILE 29 11.466 -10.804 -10.804 212 2HG1 ILE 29 2HG1 ILE 29 11.890 -9.788 -9.788 213 1HG2 ILE 29 2HG2 ILE 29 10.189 -13.356 -13.356 214 2HG2 ILE 29 3HG2 ILE 29 11.814 -12.706 -12.706 215 3HG2 ILE 29 1HG2 ILE 29 10.670 -12.931 -12.931 216 1HD1 ILE 29 3HD1 ILE 29 9.664 -8.501 -8.501 217 2HD1 ILE 29 1HD1 ILE 29 9.404 -9.547 -9.547 218 3HD1 ILE 29 2HD1 ILE 29 10.808 -8.454 -8.454 219 H MET 30 H MET 30 10.235 -10.744 -10.744 220 HA MET 30 HA MET 30 9.612 -12.251 -12.251 221 1HB MET 30 1HB MET 30 7.879 -13.997 -13.997 222 2HB MET 30 2HB MET 30 8.400 -14.330 -14.330 223 1HG MET 30 1HG MET 30 10.238 -14.299 -14.299 224 2HG MET 30 2HG MET 30 9.594 -15.711 -15.711 225 1HE MET 30 2HE MET 30 12.752 -14.862 -14.862 226 2HE MET 30 1HE MET 30 12.304 -16.445 -16.445 227 3HE MET 30 3HE MET 30 13.538 -15.421 -15.421 228 H GLY 31 H GLY 31 7.816 -9.897 -9.897 229 1HA GLY 31 1HA GLY 31 5.820 -8.874 -8.874 230 2HA GLY 31 2HA GLY 31 5.452 -10.328 -10.328 231 H THR 32 H THR 32 5.712 -9.090 -9.090 232 HA THR 32 HA THR 32 3.238 -10.540 -10.540 233 HB THR 32 HB THR 32 4.506 -11.525 -11.525 234 HG1 THR 32 HG1 THR 32 6.668 -11.980 -11.980 235 1HG2 THR 32 2HG2 THR 32 3.768 -13.074 -13.074 236 2HG2 THR 32 3HG2 THR 32 5.368 -12.830 -12.830 237 3HG2 THR 32 1HG2 THR 32 5.245 -13.622 -13.622 238 H ASN 33 H ASN 33 5.768 -9.379 -9.379 239 HA ASN 33 HA ASN 33 4.527 -7.540 -7.540 240 1HB ASN 33 2HB ASN 33 7.139 -8.751 -8.751 241 2HB ASN 33 1HB ASN 33 7.530 -7.148 -7.148 242 1HD2 ASN 33 1HD2 ASN 33 7.106 -6.885 -6.885 243 2HD2 ASN 33 2HD2 ASN 33 7.199 -5.951 -5.951 244 H CYS 34 H CYS 34 4.564 -6.921 -6.921 245 HA CYS 34 HA CYS 34 5.857 -4.664 -4.664 246 1HB CYS 34 1HB CYS 34 4.108 -6.201 -6.201 247 2HB CYS 34 2HB CYS 34 2.918 -5.097 -5.097 248 H GLU 35 H GLU 35 4.218 -2.880 -2.880 249 HA GLU 35 HA GLU 35 2.669 -1.439 -1.439 250 1HB GLU 35 1HB GLU 35 5.246 0.157 0.157 251 2HB GLU 35 2HB GLU 35 3.854 0.873 0.873 252 1HG GLU 35 1HG GLU 35 4.164 -0.735 -0.735 253 2HG GLU 35 2HG GLU 35 5.671 -1.278 -1.278 254 HE1 GLU 35 HE2 GLU 35 7.422 1.699 1.699 255 H CYS 36 H CYS 36 1.295 0.391 0.391 256 HA CYS 36 HA CYS 36 1.054 0.381 0.381 257 1HB CYS 36 1HB CYS 36 -1.058 0.882 0.882 258 2HB CYS 36 2HB CYS 36 -1.232 1.439 1.439 259 H LYS 37 H LYS 37 2.053 2.275 2.275 260 HA LYS 37 HA LYS 37 2.302 4.687 4.687 261 1HB LYS 37 1HB LYS 37 2.599 4.377 4.377 262 2HB LYS 37 2HB LYS 37 2.664 5.934 5.934 263 1HG LYS 37 1HG LYS 37 4.919 5.389 5.389 264 2HG LYS 37 2HG LYS 37 4.512 5.069 5.069 265 1HD LYS 37 1HD LYS 37 4.355 2.543 2.543 266 2HD LYS 37 2HD LYS 37 4.827 2.973 2.973 267 1HE LYS 37 1HE LYS 37 6.770 2.128 2.128 268 2HE LYS 37 2HE LYS 37 7.048 3.846 3.846 269 1HZ LYS 37 1HZ LYS 37 6.390 4.232 4.232 270 2HZ LYS 37 2HZ LYS 37 6.115 2.635 2.635 271 HA PRO 38 HA PRO 38 -1.599 5.834 5.834 272 1HB PRO 38 1HB PRO 38 -1.746 8.746 8.746 273 2HB PRO 38 2HB PRO 38 -1.211 7.823 7.823 274 1HG PRO 38 1HG PRO 38 0.468 8.907 8.907 275 2HG PRO 38 2HG PRO 38 0.814 9.011 9.011 276 1HD PRO 38 1HD PRO 38 2.065 7.127 7.127 277 2HD PRO 38 2HD PRO 38 1.391 6.627 6.627 278 H ARG 39 H ARG 39 -3.730 6.685 6.685 279 HA ARG 39 HA ARG 39 -4.438 6.825 6.825 280 1HB ARG 39 1HB ARG 39 -6.844 6.917 6.917 281 2HB ARG 39 2HB ARG 39 -5.983 5.448 5.448 282 1HG ARG 39 1HG ARG 39 -7.468 5.987 5.987 283 2HG ARG 39 2HG ARG 39 -5.816 6.013 6.013 284 1HD ARG 39 1HD ARG 39 -7.031 7.817 7.817 285 2HD ARG 39 2HD ARG 39 -5.833 8.516 8.516 286 1HH1 ARG 39 2HH2 ARG 39 -9.041 7.377 7.377 287 2HH1 ARG 39 1HH2 ARG 39 -10.699 8.038 8.038 288 1HH2 ARG 39 1HH1 ARG 39 -9.494 10.073 10.073 289 2HH2 ARG 39 2HH1 ARG 39 -10.936 9.455 9.455 290 H LEU 40 H LEU 40 -5.705 8.456 8.456 291 HA LEU 40 HA LEU 40 -4.110 10.823 10.823 292 1HB LEU 40 1HB LEU 40 -4.938 9.984 9.984 293 2HB LEU 40 2HB LEU 40 -6.509 10.705 10.705 294 HG LEU 40 HG LEU 40 -4.077 12.511 12.511 295 1HD1 LEU 40 3HD2 LEU 40 -3.361 11.287 11.287 296 2HD1 LEU 40 1HD2 LEU 40 -4.891 11.702 11.702 297 3HD1 LEU 40 2HD2 LEU 40 -3.731 12.981 12.981 298 1HD2 LEU 40 2HD1 LEU 40 -6.346 13.493 13.493 299 2HD2 LEU 40 3HD1 LEU 40 -5.471 14.253 14.253 300 3HD2 LEU 40 1HD1 LEU 40 -6.749 13.056 13.056 301 H ILE 41 H ILE 41 -4.272 11.923 11.923 302 HA ILE 41 HA ILE 41 -6.358 13.919 13.919 303 HB ILE 41 HB ILE 41 -6.285 13.782 13.782 304 1HG1 ILE 41 1HG1 ILE 41 -5.634 10.798 10.798 305 2HG1 ILE 41 2HG1 ILE 41 -4.465 11.976 11.976 306 1HG2 ILE 41 1HG2 ILE 41 -8.337 13.343 13.343 307 2HG2 ILE 41 2HG2 ILE 41 -7.944 11.609 11.609 308 3HG2 ILE 41 3HG2 ILE 41 -8.315 12.404 12.404 309 1HD1 ILE 41 2HD1 ILE 41 -5.901 12.488 12.488 310 2HD1 ILE 41 3HD1 ILE 41 -7.026 11.198 11.198 311 3HD1 ILE 41 1HD1 ILE 41 -5.348 10.798 10.798 312 H MET 42 H MET 42 -4.430 14.426 14.426 313 HA MET 42 HA MET 42 -2.606 15.925 15.925 314 1HB MET 42 1HB MET 42 -3.294 17.178 17.178 315 2HB MET 42 2HB MET 42 -2.119 16.201 16.201 316 1HG MET 42 1HG MET 42 -0.289 17.105 17.105 317 2HG MET 42 2HG MET 42 -1.513 18.117 18.117 318 1HE MET 42 3HE MET 42 0.029 20.270 20.270 319 2HE MET 42 2HE MET 42 0.519 20.655 20.655 320 3HE MET 42 1HE MET 42 1.191 19.212 19.212 321 H GLU 43 H GLU 43 -2.313 13.463 13.463 322 HA GLU 43 HA GLU 43 0.428 12.605 12.605 323 1HB GLU 43 1HB GLU 43 -1.133 10.914 10.914 324 2HB GLU 43 2HB GLU 43 -2.183 11.365 11.365 325 1HG GLU 43 1HG GLU 43 -0.735 10.835 10.835 326 2HG GLU 43 2HG GLU 43 0.605 10.287 10.287 327 HE1 GLU 43 HE2 GLU 43 -2.728 7.935 7.935 328 H GLY 44 H GLY 44 0.364 11.861 11.861 329 1HA GLY 44 1HA GLY 44 1.414 12.598 12.598 330 2HA GLY 44 2HA GLY 44 0.661 14.158 14.158 331 H LEU 45 H LEU 45 1.868 15.111 15.111 332 HA LEU 45 HA LEU 45 4.850 15.132 15.132 333 1HB LEU 45 1HB LEU 45 4.245 16.893 16.893 334 2HB LEU 45 2HB LEU 45 2.941 17.492 17.492 335 HG LEU 45 HG LEU 45 4.875 18.987 18.987 336 1HD1 LEU 45 1HD2 LEU 45 3.180 19.000 19.000 337 2HD1 LEU 45 2HD2 LEU 45 4.443 18.263 18.263 338 3HD1 LEU 45 3HD2 LEU 45 4.712 19.863 19.863 339 1HD2 LEU 45 1HD1 LEU 45 6.782 17.371 17.371 340 2HD2 LEU 45 2HD1 LEU 45 6.978 18.664 18.664 341 3HD2 LEU 45 3HD1 LEU 45 6.465 17.039 17.039 342 H GLY 46 H GLY 46 4.992 14.105 14.105 343 1HA GLY 46 1HA GLY 46 5.439 14.292 14.292 344 2HA GLY 46 2HA GLY 46 4.060 15.357 15.357 345 H LEU 47 H LEU 47 5.111 12.067 12.067 346 HA LEU 47 HA LEU 47 2.383 11.013 11.013 347 1HB LEU 47 1HB LEU 47 2.288 9.328 9.328 348 2HB LEU 47 2HB LEU 47 2.117 10.959 10.959 349 HG LEU 47 HG LEU 47 4.953 10.330 10.330 350 1HD1 LEU 47 2HD1 LEU 47 4.319 7.906 7.906 351 2HD1 LEU 47 3HD1 LEU 47 3.180 8.154 8.154 352 3HD1 LEU 47 1HD1 LEU 47 4.931 8.388 8.388 353 1HD2 LEU 47 2HD2 LEU 47 3.682 11.977 11.977 354 2HD2 LEU 47 3HD2 LEU 47 4.558 10.803 10.803 355 3HD2 LEU 47 1HD2 LEU 47 2.796 10.651 10.651 356 H ALA 48 H ALA 48 5.574 9.608 9.608 357 HA ALA 48 HA ALA 48 5.217 7.434 7.434 358 1HB ALA 48 2HB ALA 48 6.314 7.011 7.011 359 2HB ALA 48 3HB ALA 48 7.672 8.065 8.065 360 3HB ALA 48 1HB ALA 48 7.365 6.559 6.559 361 HXT ALA 48 HO OH 49 7.195 8.255 8.255 Start of MODEL 6 1 1H LYS 1 2H LYS 1 -10.224 -0.657 -0.657 2 2H LYS 1 3H LYS 1 -9.837 -2.112 -2.112 3 3H LYS 1 1H LYS 1 -9.233 -0.714 -0.714 4 HA LYS 1 HA LYS 1 -11.400 0.047 0.047 5 1HB LYS 1 1HB LYS 1 -9.944 -1.303 -1.303 6 2HB LYS 1 2HB LYS 1 -10.757 -2.780 -2.780 7 1HG LYS 1 1HG LYS 1 -12.952 -1.840 -1.840 8 2HG LYS 1 2HG LYS 1 -12.107 -0.366 -0.366 9 1HD LYS 1 1HD LYS 1 -10.596 -1.748 -1.748 10 2HD LYS 1 2HD LYS 1 -11.474 -3.207 -3.207 11 1HE LYS 1 1HE LYS 1 -13.617 -2.224 -2.224 12 2HE LYS 1 2HE LYS 1 -12.734 -0.768 -0.768 13 1HZ LYS 1 1HZ LYS 1 -12.953 -2.350 -2.350 14 2HZ LYS 1 2HZ LYS 1 -12.191 -3.524 -3.524 15 H LYS 2 H LYS 2 -11.893 -3.456 -3.456 16 HA LYS 2 HA LYS 2 -14.667 -2.820 -2.820 17 1HB LYS 2 1HB LYS 2 -13.435 -5.527 -5.527 18 2HB LYS 2 2HB LYS 2 -15.053 -5.314 -5.314 19 1HG LYS 2 1HG LYS 2 -14.043 -4.132 -4.132 20 2HG LYS 2 2HG LYS 2 -14.947 -5.626 -5.626 21 1HD LYS 2 1HD LYS 2 -16.898 -4.363 -4.363 22 2HD LYS 2 2HD LYS 2 -16.046 -2.840 -2.840 23 1HE LYS 2 1HE LYS 2 -16.784 -4.741 -4.741 24 2HE LYS 2 2HE LYS 2 -17.769 -3.379 -3.379 25 1HZ LYS 2 1HZ LYS 2 -14.987 -3.141 -3.141 26 2HZ LYS 2 2HZ LYS 2 -15.924 -1.893 -1.893 27 H LYS 3 H LYS 3 -11.745 -4.628 -4.628 28 HA LYS 3 HA LYS 3 -12.588 -4.180 -4.180 29 1HB LYS 3 1HB LYS 3 -11.941 -6.996 -6.996 30 2HB LYS 3 2HB LYS 3 -11.934 -6.548 -6.548 31 1HG LYS 3 1HG LYS 3 -14.366 -5.867 -5.867 32 2HG LYS 3 2HG LYS 3 -14.417 -6.414 -6.414 33 1HD LYS 3 1HD LYS 3 -13.788 -8.233 -8.233 34 2HD LYS 3 2HD LYS 3 -15.368 -7.989 -7.989 35 1HE LYS 3 1HE LYS 3 -14.724 -10.033 -10.033 36 2HE LYS 3 2HE LYS 3 -14.473 -8.898 -8.898 37 1HZ LYS 3 1HZ LYS 3 -12.649 -10.449 -10.449 38 2HZ LYS 3 2HZ LYS 3 -12.382 -9.991 -9.991 39 H CYS 4 H CYS 4 -10.973 -2.713 -2.713 40 HA CYS 4 HA CYS 4 -8.070 -3.215 -3.215 41 1HB CYS 4 2HB CYS 4 -8.308 -0.893 -0.893 42 2HB CYS 4 1HB CYS 4 -9.260 -1.399 -1.399 43 H ILE 5 H ILE 5 -6.972 -1.240 -1.240 44 HA ILE 5 HA ILE 5 -6.689 -1.900 -1.900 45 HB ILE 5 HB ILE 5 -4.788 -0.560 -0.560 46 1HG1 ILE 5 1HG1 ILE 5 -4.990 -3.009 -3.009 47 2HG1 ILE 5 2HG1 ILE 5 -3.365 -2.457 -2.457 48 1HG2 ILE 5 3HG2 ILE 5 -4.350 -0.992 -0.992 49 2HG2 ILE 5 1HG2 ILE 5 -3.061 -0.631 -0.631 50 3HG2 ILE 5 2HG2 ILE 5 -4.378 0.527 0.527 51 1HD1 ILE 5 3HD1 ILE 5 -5.243 -3.798 -3.798 52 2HD1 ILE 5 1HD1 ILE 5 -3.976 -4.625 -4.625 53 3HD1 ILE 5 2HD1 ILE 5 -3.517 -3.369 -3.369 54 H ALA 6 H ALA 6 -6.169 0.964 0.964 55 HA ALA 6 HA ALA 6 -6.674 3.206 3.206 56 1HB ALA 6 2HB ALA 6 -9.015 2.375 2.375 57 2HB ALA 6 3HB ALA 6 -9.220 2.471 2.471 58 3HB ALA 6 1HB ALA 6 -8.885 3.950 3.950 59 H LYS 7 H LYS 7 -4.681 3.124 3.124 60 HA LYS 7 HA LYS 7 -4.788 5.077 5.077 61 1HB LYS 7 1HB LYS 7 -3.603 3.556 3.556 62 2HB LYS 7 2HB LYS 7 -5.354 3.636 3.636 63 1HG LYS 7 1HG LYS 7 -5.457 1.429 1.429 64 2HG LYS 7 2HG LYS 7 -3.700 1.355 1.355 65 1HD LYS 7 1HD LYS 7 -3.679 1.396 1.396 66 2HD LYS 7 2HD LYS 7 -5.433 1.493 1.493 67 1HE LYS 7 1HE LYS 7 -3.819 -0.868 -0.868 68 2HE LYS 7 2HE LYS 7 -4.478 -0.827 -0.827 69 1HZ LYS 7 1HZ LYS 7 -6.698 -0.671 -0.671 70 2HZ LYS 7 2HZ LYS 7 -5.934 -2.012 -2.012 71 H ASP 8 H ASP 8 -2.889 6.210 6.210 72 HA ASP 8 HA ASP 8 -0.623 5.323 5.323 73 1HB ASP 8 1HB ASP 8 -0.983 7.587 7.587 74 2HB ASP 8 2HB ASP 8 0.243 7.408 7.408 75 HD1 ASP 8 HD2 ASP 8 -1.247 8.839 8.839 76 H TYR 9 H TYR 9 0.808 3.726 3.726 77 HA TYR 9 HA TYR 9 2.256 2.708 2.708 78 1HB TYR 9 2HB TYR 9 1.688 3.771 3.771 79 2HB TYR 9 1HB TYR 9 3.063 2.869 2.869 80 HD1 TYR 9 HD2 TYR 9 4.952 4.053 4.053 81 HD2 TYR 9 HD1 TYR 9 1.650 6.212 6.212 82 HE1 TYR 9 HE2 TYR 9 6.253 6.127 6.127 83 HE2 TYR 9 HE1 TYR 9 2.928 8.270 8.270 84 HH TYR 9 HH TYR 9 4.904 9.207 9.207 85 H GLY 10 H GLY 10 -0.119 1.787 1.787 86 1HA GLY 10 1HA GLY 10 -1.662 0.467 0.467 87 2HA GLY 10 2HA GLY 10 -1.947 0.277 0.277 88 H ARG 11 H ARG 11 -1.760 -2.064 -2.064 89 HA ARG 11 HA ARG 11 0.810 -3.404 -3.404 90 1HB ARG 11 1HB ARG 11 -1.711 -4.159 -4.159 91 2HB ARG 11 2HB ARG 11 -0.249 -5.117 -5.117 92 1HG ARG 11 1HG ARG 11 -0.462 -2.307 -2.307 93 2HG ARG 11 2HG ARG 11 -0.483 -3.825 -3.825 94 1HD ARG 11 1HD ARG 11 1.861 -4.356 -4.356 95 2HD ARG 11 2HD ARG 11 1.916 -2.906 -2.906 96 1HH1 ARG 11 2HH2 ARG 11 2.713 -1.096 -1.096 97 2HH1 ARG 11 1HH2 ARG 11 3.429 0.166 0.166 98 1HH2 ARG 11 1HH1 ARG 11 2.498 -1.536 -1.536 99 2HH2 ARG 11 2HH1 ARG 11 3.314 -0.069 -0.069 100 H CYS 12 H CYS 12 0.310 -3.258 -3.258 101 HA CYS 12 HA CYS 12 -1.894 -4.629 -4.629 102 1HB CYS 12 2HB CYS 12 -1.145 -3.891 -3.891 103 2HB CYS 12 1HB CYS 12 -0.393 -2.776 -2.776 104 H LYS 13 H LYS 13 -1.308 -6.101 -6.101 105 HA LYS 13 HA LYS 13 0.749 -8.200 -8.200 106 1HB LYS 13 1HB LYS 13 -1.093 -9.308 -9.308 107 2HB LYS 13 2HB LYS 13 -2.230 -8.967 -8.967 108 1HG LYS 13 1HG LYS 13 -1.699 -11.331 -11.331 109 2HG LYS 13 2HG LYS 13 -1.152 -10.609 -10.609 110 1HD LYS 13 1HD LYS 13 1.185 -10.566 -10.566 111 2HD LYS 13 2HD LYS 13 0.705 -11.255 -11.255 112 1HE LYS 13 1HE LYS 13 -0.061 -13.362 -13.362 113 2HE LYS 13 2HE LYS 13 0.265 -12.651 -12.651 114 1HZ LYS 13 1HZ LYS 13 2.319 -13.113 -13.113 115 2HZ LYS 13 2HZ LYS 13 2.602 -12.484 -12.484 116 H TRP 14 H TRP 14 1.723 -8.566 -8.566 117 HA TRP 14 HA TRP 14 0.854 -7.552 -7.552 118 1HB TRP 14 1HB TRP 14 3.429 -8.998 -8.998 119 2HB TRP 14 2HB TRP 14 3.053 -8.527 -8.527 120 HD1 TRP 14 HD1 TRP 14 2.020 -5.296 -5.296 121 HE1 TRP 14 HE1 TRP 14 3.983 -3.602 -3.602 122 HE3 TRP 14 HE3 TRP 14 5.832 -8.677 -8.677 123 HZ2 TRP 14 HZ2 TRP 14 6.811 -3.800 -3.800 124 HZ3 TRP 14 HZ3 TRP 14 8.151 -7.829 -7.829 125 HH2 TRP 14 HH2 TRP 14 8.631 -5.429 -5.429 126 H GLY 15 H GLY 15 -0.536 -8.801 -8.801 127 1HA GLY 15 1HA GLY 15 -1.550 -10.835 -10.835 128 2HA GLY 15 2HA GLY 15 -0.456 -11.852 -11.852 129 H GLY 16 H GLY 16 -2.514 -9.159 -9.159 130 1HA GLY 16 2HA GLY 16 -4.479 -10.831 -10.831 131 2HA GLY 16 1HA GLY 16 -3.227 -9.897 -9.897 132 H THR 17 H THR 17 -4.536 -8.618 -8.618 133 HA THR 17 HA THR 17 -6.575 -6.895 -6.895 134 HB THR 17 HB THR 17 -5.229 -5.124 -5.124 135 HG1 THR 17 HG1 THR 17 -5.388 -6.440 -6.440 136 1HG2 THR 17 1HG2 THR 17 -7.450 -4.982 -4.982 137 2HG2 THR 17 2HG2 THR 17 -7.916 -6.459 -6.459 138 3HG2 THR 17 3HG2 THR 17 -7.237 -5.052 -5.052 139 HA PRO 18 HA PRO 18 -3.900 -3.793 -3.793 140 1HB PRO 18 1HB PRO 18 -5.819 -2.100 -2.100 141 2HB PRO 18 2HB PRO 18 -5.811 -3.778 -3.778 142 1HG PRO 18 1HG PRO 18 -7.350 -2.683 -2.683 143 2HG PRO 18 2HG PRO 18 -8.097 -3.379 -3.379 144 1HD PRO 18 1HD PRO 18 -7.572 -5.009 -5.009 145 2HD PRO 18 2HD PRO 18 -7.083 -5.603 -5.603 146 H CYS 19 H CYS 19 -5.385 -1.255 -1.255 147 HA CYS 19 HA CYS 19 -4.948 -0.675 -0.675 148 1HB CYS 19 1HB CYS 19 -2.719 -0.234 -0.234 149 2HB CYS 19 2HB CYS 19 -3.352 1.392 1.392 150 H CYS 20 H CYS 20 -6.503 -0.251 -0.251 151 HA CYS 20 HA CYS 20 -8.679 0.691 0.691 152 1HB CYS 20 1HB CYS 20 -8.422 1.122 1.122 153 2HB CYS 20 2HB CYS 20 -9.082 2.577 2.577 154 H ARG 21 H ARG 21 -6.963 3.482 3.482 155 HA ARG 21 HA ARG 21 -8.041 5.265 5.265 156 1HB ARG 21 1HB ARG 21 -7.889 7.088 7.088 157 2HB ARG 21 2HB ARG 21 -9.042 5.829 5.829 158 1HG ARG 21 1HG ARG 21 -7.518 4.833 4.833 159 2HG ARG 21 2HG ARG 21 -6.246 5.967 5.967 160 1HD ARG 21 1HD ARG 21 -7.813 7.889 7.889 161 2HD ARG 21 2HD ARG 21 -8.987 6.660 6.660 162 1HH1 ARG 21 2HH2 ARG 21 -9.555 7.420 7.420 163 2HH1 ARG 21 1HH2 ARG 21 -9.224 7.543 7.543 164 1HH2 ARG 21 1HH1 ARG 21 -5.914 6.654 6.654 165 2HH2 ARG 21 2HH1 ARG 21 -7.302 7.138 7.138 166 H GLY 22 H GLY 22 -6.097 4.195 4.195 167 1HA GLY 22 1HA GLY 22 -4.059 4.570 4.570 168 2HA GLY 22 2HA GLY 22 -4.272 6.252 6.252 169 H ARG 23 H ARG 23 -2.903 3.181 3.181 170 HA ARG 23 HA ARG 23 -0.621 4.769 4.769 171 1HB ARG 23 1HB ARG 23 -2.518 4.165 4.165 172 2HB ARG 23 2HB ARG 23 -1.659 2.646 2.646 173 1HG ARG 23 1HG ARG 23 0.293 3.599 3.599 174 2HG ARG 23 2HG ARG 23 0.047 5.168 5.168 175 1HD ARG 23 1HD ARG 23 -1.643 4.115 4.115 176 2HD ARG 23 2HD ARG 23 -0.229 5.139 5.139 177 1HH1 ARG 23 2HH2 ARG 23 -3.516 4.399 4.399 178 2HH1 ARG 23 1HH2 ARG 23 -4.960 5.530 5.530 179 1HH2 ARG 23 1HH1 ARG 23 -3.100 8.186 8.186 180 2HH2 ARG 23 2HH1 ARG 23 -4.737 7.532 7.532 181 H GLY 24 H GLY 24 1.293 3.769 3.769 182 1HA GLY 24 1HA GLY 24 1.826 1.249 1.249 183 2HA GLY 24 2HA GLY 24 2.973 2.458 2.458 184 H CYS 25 H CYS 25 1.594 0.107 0.107 185 HA CYS 25 HA CYS 25 2.375 -0.314 -0.314 186 1HB CYS 25 1HB CYS 25 0.630 -1.992 -1.992 187 2HB CYS 25 2HB CYS 25 1.902 -2.730 -2.730 188 H ILE 26 H ILE 26 4.328 -0.713 -0.713 189 HA ILE 26 HA ILE 26 6.397 -2.253 -2.253 190 HB ILE 26 HB ILE 26 7.147 -0.380 -0.380 191 1HG1 ILE 26 1HG1 ILE 26 6.707 1.140 1.140 192 2HG1 ILE 26 2HG1 ILE 26 8.443 0.975 0.975 193 1HG2 ILE 26 3HG2 ILE 26 8.843 -2.317 -2.317 194 2HG2 ILE 26 1HG2 ILE 26 9.559 -0.937 -0.937 195 3HG2 ILE 26 2HG2 ILE 26 8.618 -2.170 -2.170 196 1HD1 ILE 26 1HD1 ILE 26 8.291 -0.616 -0.616 197 2HD1 ILE 26 2HD1 ILE 26 6.553 -0.234 -0.234 198 3HD1 ILE 26 3HD1 ILE 26 7.736 1.055 1.055 199 H CYS 27 H CYS 27 7.231 -3.837 -3.837 200 HA CYS 27 HA CYS 27 5.912 -4.821 -4.821 201 1HB CYS 27 1HB CYS 27 6.577 -6.582 -6.582 202 2HB CYS 27 2HB CYS 27 6.001 -7.176 -7.176 203 H SER 28 H SER 28 7.244 -7.093 -7.093 204 HA SER 28 HA SER 28 9.559 -6.148 -6.148 205 1HB SER 28 1HB SER 28 7.674 -8.478 -8.478 206 2HB SER 28 2HB SER 28 9.234 -9.073 -9.073 207 HG SER 28 HG SER 28 8.040 -7.140 -7.140 208 H ILE 29 H ILE 29 9.185 -7.500 -7.500 209 HA ILE 29 HA ILE 29 10.470 -8.198 -8.198 210 HB ILE 29 HB ILE 29 13.004 -8.125 -8.125 211 1HG1 ILE 29 1HG1 ILE 29 13.096 -6.234 -6.234 212 2HG1 ILE 29 2HG1 ILE 29 11.384 -6.197 -6.197 213 1HG2 ILE 29 3HG2 ILE 29 12.633 -8.730 -8.730 214 2HG2 ILE 29 1HG2 ILE 29 14.185 -8.438 -8.438 215 3HG2 ILE 29 2HG2 ILE 29 13.221 -9.864 -9.864 216 1HD1 ILE 29 1HD1 ILE 29 13.612 -5.746 -5.746 217 2HD1 ILE 29 2HD1 ILE 29 12.806 -4.450 -4.450 218 3HD1 ILE 29 3HD1 ILE 29 11.866 -5.434 -5.434 219 H MET 30 H MET 30 8.936 -9.459 -9.459 220 HA MET 30 HA MET 30 9.065 -12.312 -12.312 221 1HB MET 30 1HB MET 30 9.283 -11.909 -11.909 222 2HB MET 30 2HB MET 30 7.735 -11.112 -11.112 223 1HG MET 30 1HG MET 30 6.639 -13.271 -13.271 224 2HG MET 30 2HG MET 30 8.229 -14.047 -14.047 225 1HE MET 30 1HE MET 30 5.883 -15.208 -15.208 226 2HE MET 30 3HE MET 30 7.481 -15.998 -15.998 227 3HE MET 30 2HE MET 30 6.820 -15.666 -15.666 228 H GLY 31 H GLY 31 6.994 -9.501 -9.501 229 1HA GLY 31 1HA GLY 31 5.055 -8.913 -8.913 230 2HA GLY 31 2HA GLY 31 4.738 -10.616 -10.616 231 H THR 32 H THR 32 5.280 -11.017 -11.017 232 HA THR 32 HA THR 32 2.619 -10.250 -10.250 233 HB THR 32 HB THR 32 3.226 -11.770 -11.770 234 HG1 THR 32 HG1 THR 32 5.405 -11.191 -11.191 235 1HG2 THR 32 2HG2 THR 32 2.479 -13.098 -13.098 236 2HG2 THR 32 3HG2 THR 32 4.187 -13.293 -13.293 237 3HG2 THR 32 1HG2 THR 32 3.621 -13.993 -13.993 238 H ASN 33 H ASN 33 3.552 -9.977 -9.977 239 HA ASN 33 HA ASN 33 3.784 -8.029 -8.029 240 1HB ASN 33 1HB ASN 33 6.453 -9.352 -9.352 241 2HB ASN 33 2HB ASN 33 6.138 -8.175 -8.175 242 1HD2 ASN 33 1HD2 ASN 33 4.899 -10.641 -10.641 243 2HD2 ASN 33 2HD2 ASN 33 5.409 -8.907 -8.907 244 H CYS 34 H CYS 34 3.367 -7.020 -7.020 245 HA CYS 34 HA CYS 34 5.226 -5.043 -5.043 246 1HB CYS 34 1HB CYS 34 3.421 -6.519 -6.519 247 2HB CYS 34 2HB CYS 34 2.288 -5.302 -5.302 248 H GLU 35 H GLU 35 3.602 -3.266 -3.266 249 HA GLU 35 HA GLU 35 2.240 -1.574 -1.574 250 1HB GLU 35 1HB GLU 35 3.604 0.459 0.459 251 2HB GLU 35 2HB GLU 35 4.424 -0.920 -0.920 252 1HG GLU 35 1HG GLU 35 6.000 -1.038 -1.038 253 2HG GLU 35 2HG GLU 35 5.133 0.241 0.241 254 HE1 GLU 35 HE2 GLU 35 6.444 2.860 2.860 255 H CYS 36 H CYS 36 1.274 0.421 0.421 256 HA CYS 36 HA CYS 36 1.234 0.427 0.427 257 1HB CYS 36 1HB CYS 36 -0.861 1.554 1.554 258 2HB CYS 36 2HB CYS 36 -0.651 2.129 2.129 259 H LYS 37 H LYS 37 3.404 1.301 1.301 260 HA LYS 37 HA LYS 37 4.264 3.380 3.380 261 1HB LYS 37 1HB LYS 37 5.752 1.961 1.961 262 2HB LYS 37 2HB LYS 37 5.392 2.901 2.901 263 1HG LYS 37 1HG LYS 37 6.402 4.932 4.932 264 2HG LYS 37 2HG LYS 37 6.578 4.161 4.161 265 1HD LYS 37 1HD LYS 37 8.049 3.211 3.211 266 2HD LYS 37 2HD LYS 37 8.691 4.400 4.400 267 1HE LYS 37 1HE LYS 37 8.620 2.729 2.729 268 2HE LYS 37 2HE LYS 37 7.975 1.499 1.499 269 1HZ LYS 37 1HZ LYS 37 10.336 1.291 1.291 270 2HZ LYS 37 2HZ LYS 37 9.976 1.641 1.641 271 HA PRO 38 HA PRO 38 1.488 6.534 6.534 272 1HB PRO 38 1HB PRO 38 3.710 8.593 8.593 273 2HB PRO 38 2HB PRO 38 2.014 8.633 8.633 274 1HG PRO 38 1HG PRO 38 3.992 7.683 7.683 275 2HG PRO 38 2HG PRO 38 2.406 6.879 6.879 276 1HD PRO 38 1HD PRO 38 4.987 5.899 5.899 277 2HD PRO 38 2HD PRO 38 3.578 4.986 4.986 278 H ARG 39 H ARG 39 0.666 7.403 7.403 279 HA ARG 39 HA ARG 39 2.443 8.988 8.988 280 1HB ARG 39 1HB ARG 39 0.034 7.384 7.384 281 2HB ARG 39 2HB ARG 39 1.127 8.314 8.314 282 1HG ARG 39 1HG ARG 39 1.915 5.741 5.741 283 2HG ARG 39 2HG ARG 39 1.476 5.847 5.847 284 1HD ARG 39 1HD ARG 39 3.459 7.255 7.255 285 2HD ARG 39 2HD ARG 39 3.893 7.360 7.360 286 1HH1 ARG 39 2HH2 ARG 39 5.074 6.490 6.490 287 2HH1 ARG 39 1HH2 ARG 39 6.278 5.146 5.146 288 1HH2 ARG 39 1HH1 ARG 39 5.402 3.351 3.351 289 2HH2 ARG 39 2HH1 ARG 39 6.448 3.494 3.494 290 H LEU 40 H LEU 40 1.510 10.637 10.637 291 HA LEU 40 HA LEU 40 0.094 12.245 12.245 292 1HB LEU 40 1HB LEU 40 2.068 13.134 13.134 293 2HB LEU 40 2HB LEU 40 1.131 13.336 13.336 294 HG LEU 40 HG LEU 40 -0.412 14.476 14.476 295 1HD1 LEU 40 2HD1 LEU 40 1.759 14.687 14.687 296 2HD1 LEU 40 3HD1 LEU 40 2.462 15.616 15.616 297 3HD1 LEU 40 1HD1 LEU 40 1.098 16.281 16.281 298 1HD2 LEU 40 3HD2 LEU 40 -0.649 15.230 15.230 299 2HD2 LEU 40 1HD2 LEU 40 -0.313 16.600 16.600 300 3HD2 LEU 40 2HD2 LEU 40 0.980 15.948 15.948 301 H ILE 41 H ILE 41 -1.673 11.830 11.830 302 HA ILE 41 HA ILE 41 -3.892 12.859 12.859 303 HB ILE 41 HB ILE 41 -4.169 9.889 9.889 304 1HG1 ILE 41 1HG1 ILE 41 -4.147 11.332 11.332 305 2HG1 ILE 41 2HG1 ILE 41 -2.815 10.393 10.393 306 1HG2 ILE 41 2HG2 ILE 41 -6.330 11.155 11.155 307 2HG2 ILE 41 3HG2 ILE 41 -6.252 11.827 11.827 308 3HG2 ILE 41 1HG2 ILE 41 -6.470 10.077 10.077 309 1HD1 ILE 41 1HD1 ILE 41 -4.141 8.305 8.305 310 2HD1 ILE 41 2HD1 ILE 41 -5.519 9.168 9.168 311 3HD1 ILE 41 3HD1 ILE 41 -3.977 9.032 9.032 312 H MET 42 H MET 42 -3.880 10.778 10.778 313 HA MET 42 HA MET 42 -4.901 12.571 12.571 314 1HB MET 42 1HB MET 42 -4.805 9.497 9.497 315 2HB MET 42 2HB MET 42 -5.302 10.502 10.502 316 1HG MET 42 1HG MET 42 -6.768 10.305 10.305 317 2HG MET 42 2HG MET 42 -7.290 9.676 9.676 318 1HE MET 42 2HE MET 42 -9.122 11.548 11.548 319 2HE MET 42 1HE MET 42 -9.650 10.909 10.909 320 3HE MET 42 3HE MET 42 -9.808 12.654 12.654 321 H GLU 43 H GLU 43 -1.718 12.260 12.260 322 HA GLU 43 HA GLU 43 -0.569 12.206 12.206 323 1HB GLU 43 1HB GLU 43 0.447 10.560 10.560 324 2HB GLU 43 2HB GLU 43 0.311 11.437 11.437 325 1HG GLU 43 1HG GLU 43 1.698 13.128 13.128 326 2HG GLU 43 2HG GLU 43 2.153 12.331 12.331 327 HE2 GLU 43 HE2 GLU 43 4.782 10.695 10.695 328 H GLY 44 H GLY 44 0.181 13.808 13.808 329 1HA GLY 44 1HA GLY 44 0.882 16.241 16.241 330 2HA GLY 44 2HA GLY 44 0.602 16.370 16.370 331 H LEU 45 H LEU 45 -2.051 15.967 15.967 332 HA LEU 45 HA LEU 45 -3.497 18.042 18.042 333 1HB LEU 45 1HB LEU 45 -4.428 19.185 19.185 334 2HB LEU 45 2HB LEU 45 -2.874 19.638 19.638 335 HG LEU 45 HG LEU 45 -3.110 19.731 19.731 336 1HD1 LEU 45 3HD2 LEU 45 -0.829 19.568 19.568 337 2HD1 LEU 45 1HD2 LEU 45 -0.811 17.821 17.821 338 3HD1 LEU 45 2HD2 LEU 45 -0.894 18.993 18.993 339 1HD2 LEU 45 3HD1 LEU 45 -4.465 17.722 17.722 340 2HD2 LEU 45 1HD1 LEU 45 -2.984 17.770 17.770 341 3HD2 LEU 45 2HD1 LEU 45 -3.091 16.659 16.659 342 H GLY 46 H GLY 46 -4.528 16.252 16.252 343 1HA GLY 46 1HA GLY 46 -7.138 15.658 15.658 344 2HA GLY 46 2HA GLY 46 -6.151 14.417 14.417 345 H LEU 47 H LEU 47 -5.059 12.921 12.921 346 HA LEU 47 HA LEU 47 -5.004 11.265 11.265 347 1HB LEU 47 1HB LEU 47 -4.575 11.695 11.695 348 2HB LEU 47 2HB LEU 47 -3.473 12.255 12.255 349 HG LEU 47 HG LEU 47 -4.490 14.576 14.576 350 1HD1 LEU 47 1HD1 LEU 47 -6.613 14.039 14.039 351 2HD1 LEU 47 2HD1 LEU 47 -5.644 13.475 13.475 352 3HD1 LEU 47 3HD1 LEU 47 -5.613 15.191 15.191 353 1HD2 LEU 47 2HD2 LEU 47 -2.254 14.018 14.018 354 2HD2 LEU 47 3HD2 LEU 47 -3.080 15.172 15.172 355 3HD2 LEU 47 1HD2 LEU 47 -2.987 13.453 13.453 356 H ALA 48 H ALA 48 -7.075 11.279 11.279 357 HA ALA 48 HA ALA 48 -9.141 10.113 10.113 358 1HB ALA 48 2HB ALA 48 -8.344 8.498 8.498 359 2HB ALA 48 3HB ALA 48 -8.970 9.544 9.544 360 3HB ALA 48 1HB ALA 48 -10.087 8.810 8.810 361 HXT ALA 48 HO OH 49 -11.252 12.723 12.723 Start of MODEL 7 1 1H LYS 1 2H LYS 1 -10.524 -10.065 -10.065 2 2H LYS 1 3H LYS 1 -11.428 -10.834 -10.834 3 3H LYS 1 1H LYS 1 -9.780 -10.931 -10.931 4 HA LYS 1 HA LYS 1 -9.555 -8.583 -8.583 5 1HB LYS 1 1HB LYS 1 -9.757 -10.303 -10.303 6 2HB LYS 1 2HB LYS 1 -11.478 -9.954 -9.954 7 1HG LYS 1 1HG LYS 1 -10.845 -7.489 -7.489 8 2HG LYS 1 2HG LYS 1 -9.152 -7.982 -7.982 9 1HD LYS 1 1HD LYS 1 -9.634 -9.624 -9.624 10 2HD LYS 1 2HD LYS 1 -11.302 -9.071 -9.071 11 1HE LYS 1 1HE LYS 1 -8.812 -7.306 -7.306 12 2HE LYS 1 2HE LYS 1 -9.801 -8.058 -8.058 13 1HZ LYS 1 1HZ LYS 1 -11.685 -6.750 -6.750 14 2HZ LYS 1 2HZ LYS 1 -10.430 -5.789 -5.789 15 H LYS 2 H LYS 2 -10.413 -6.847 -6.847 16 HA LYS 2 HA LYS 2 -13.431 -6.513 -6.513 17 1HB LYS 2 1HB LYS 2 -13.056 -5.032 -5.032 18 2HB LYS 2 2HB LYS 2 -12.110 -6.455 -6.455 19 1HG LYS 2 1HG LYS 2 -10.939 -3.785 -3.785 20 2HG LYS 2 2HG LYS 2 -11.103 -4.200 -4.200 21 1HD LYS 2 1HD LYS 2 -9.588 -6.213 -6.213 22 2HD LYS 2 2HD LYS 2 -9.343 -5.721 -5.721 23 1HE LYS 2 1HE LYS 2 -8.375 -3.512 -3.512 24 2HE LYS 2 2HE LYS 2 -8.625 -3.976 -3.976 25 1HZ LYS 2 1HZ LYS 2 -6.383 -4.418 -4.418 26 2HZ LYS 2 2HZ LYS 2 -6.891 -5.388 -5.388 27 H LYS 3 H LYS 3 -12.014 -5.877 -5.877 28 HA LYS 3 HA LYS 3 -12.113 -4.345 -4.345 29 1HB LYS 3 1HB LYS 3 -14.564 -4.394 -4.394 30 2HB LYS 3 2HB LYS 3 -14.404 -2.988 -2.988 31 1HG LYS 3 1HG LYS 3 -15.271 -2.298 -2.298 32 2HG LYS 3 2HG LYS 3 -13.691 -1.587 -1.587 33 1HD LYS 3 1HD LYS 3 -13.910 -2.290 -2.290 34 2HD LYS 3 2HD LYS 3 -12.656 -3.234 -3.234 35 1HE LYS 3 1HE LYS 3 -13.909 -4.721 -4.721 36 2HE LYS 3 2HE LYS 3 -14.265 -5.206 -5.206 37 1HZ LYS 3 1HZ LYS 3 -16.235 -5.117 -5.117 38 2HZ LYS 3 2HZ LYS 3 -15.998 -3.542 -3.542 39 H CYS 4 H CYS 4 -10.110 -3.616 -3.616 40 HA CYS 4 HA CYS 4 -8.234 -2.427 -2.427 41 1HB CYS 4 1HB CYS 4 -8.234 -0.095 -0.095 42 2HB CYS 4 2HB CYS 4 -9.132 -0.830 -0.830 43 H ILE 5 H ILE 5 -7.042 -0.888 -0.888 44 HA ILE 5 HA ILE 5 -7.770 -1.104 -1.104 45 HB ILE 5 HB ILE 5 -4.999 -0.738 -0.738 46 1HG1 ILE 5 1HG1 ILE 5 -6.524 -3.295 -3.295 47 2HG1 ILE 5 2HG1 ILE 5 -5.600 -2.804 -2.804 48 1HG2 ILE 5 2HG2 ILE 5 -5.137 0.047 0.047 49 2HG2 ILE 5 3HG2 ILE 5 -5.790 -1.528 -1.528 50 3HG2 ILE 5 1HG2 ILE 5 -4.113 -1.390 -1.390 51 1HD1 ILE 5 2HD1 ILE 5 -3.417 -3.150 -3.150 52 2HD1 ILE 5 3HD1 ILE 5 -4.352 -3.796 -3.796 53 3HD1 ILE 5 1HD1 ILE 5 -4.389 -4.627 -4.627 54 H ALA 6 H ALA 6 -8.540 0.829 0.829 55 HA ALA 6 HA ALA 6 -7.538 3.479 3.479 56 1HB ALA 6 2HB ALA 6 -9.974 3.220 3.220 57 2HB ALA 6 3HB ALA 6 -10.033 2.971 2.971 58 3HB ALA 6 1HB ALA 6 -9.496 4.534 4.534 59 H LYS 7 H LYS 7 -5.596 2.628 2.628 60 HA LYS 7 HA LYS 7 -5.086 4.081 4.081 61 1HB LYS 7 1HB LYS 7 -5.773 2.118 2.118 62 2HB LYS 7 2HB LYS 7 -5.332 1.066 1.066 63 1HG LYS 7 1HG LYS 7 -4.031 0.551 0.551 64 2HG LYS 7 2HG LYS 7 -3.029 0.987 0.987 65 1HD LYS 7 1HD LYS 7 -2.038 1.858 1.858 66 2HD LYS 7 2HD LYS 7 -2.521 3.201 3.201 67 1HE LYS 7 1HE LYS 7 -4.604 3.546 3.546 68 2HE LYS 7 2HE LYS 7 -4.092 2.196 2.196 69 1HZ LYS 7 1HZ LYS 7 -2.529 4.676 4.676 70 2HZ LYS 7 2HZ LYS 7 -2.043 3.432 3.432 71 H ASP 8 H ASP 8 -3.416 5.369 5.369 72 HA ASP 8 HA ASP 8 -1.613 4.777 4.777 73 1HB ASP 8 1HB ASP 8 -1.577 6.827 6.827 74 2HB ASP 8 2HB ASP 8 -0.654 6.860 6.860 75 HD2 ASP 8 HD2 ASP 8 -3.711 9.005 9.005 76 H TYR 9 H TYR 9 0.191 3.470 3.470 77 HA TYR 9 HA TYR 9 2.021 2.547 2.547 78 1HB TYR 9 2HB TYR 9 1.998 3.302 3.302 79 2HB TYR 9 1HB TYR 9 3.302 2.575 2.575 80 HD1 TYR 9 HD1 TYR 9 4.574 4.016 4.016 81 HD2 TYR 9 HD2 TYR 9 1.777 5.713 5.713 82 HE1 TYR 9 HE1 TYR 9 5.607 6.220 6.220 83 HE2 TYR 9 HE2 TYR 9 2.791 7.902 7.902 84 HH TYR 9 HH TYR 9 5.602 8.357 8.357 85 H GLY 10 H GLY 10 -0.337 1.341 1.341 86 1HA GLY 10 1HA GLY 10 -1.134 -0.325 -0.325 87 2HA GLY 10 2HA GLY 10 -1.976 -0.283 -0.283 88 H ARG 11 H ARG 11 -0.718 -2.463 -2.463 89 HA ARG 11 HA ARG 11 1.730 -3.470 -3.470 90 1HB ARG 11 1HB ARG 11 0.164 -4.165 -4.165 91 2HB ARG 11 2HB ARG 11 1.123 -5.439 -5.439 92 1HG ARG 11 1HG ARG 11 2.420 -4.343 -4.343 93 2HG ARG 11 2HG ARG 11 3.184 -4.210 -4.210 94 1HD ARG 11 1HD ARG 11 2.323 -1.789 -1.789 95 2HD ARG 11 2HD ARG 11 1.656 -1.945 -1.945 96 1HH1 ARG 11 2HH2 ARG 11 3.038 0.226 0.226 97 2HH1 ARG 11 1HH2 ARG 11 4.573 1.085 1.085 98 1HH2 ARG 11 1HH1 ARG 11 5.972 -1.768 -1.768 99 2HH2 ARG 11 2HH1 ARG 11 6.129 0.026 0.026 100 H CYS 12 H CYS 12 0.384 -3.393 -3.393 101 HA CYS 12 HA CYS 12 -1.341 -5.218 -5.218 102 1HB CYS 12 2HB CYS 12 -0.702 -4.103 -4.103 103 2HB CYS 12 1HB CYS 12 -0.808 -2.975 -2.975 104 H LYS 13 H LYS 13 -0.700 -6.201 -6.201 105 HA LYS 13 HA LYS 13 1.898 -7.617 -7.617 106 1HB LYS 13 1HB LYS 13 1.117 -9.954 -9.954 107 2HB LYS 13 2HB LYS 13 0.892 -9.325 -9.325 108 1HG LYS 13 1HG LYS 13 -1.538 -9.113 -9.113 109 2HG LYS 13 2HG LYS 13 -1.409 -9.483 -9.483 110 1HD LYS 13 1HD LYS 13 -0.759 -11.765 -11.765 111 2HD LYS 13 2HD LYS 13 -0.429 -11.495 -11.495 112 1HE LYS 13 1HE LYS 13 -2.885 -11.106 -11.106 113 2HE LYS 13 2HE LYS 13 -3.242 -11.357 -11.357 114 1HZ LYS 13 1HZ LYS 13 -3.587 -13.343 -13.343 115 2HZ LYS 13 2HZ LYS 13 -2.036 -13.359 -13.359 116 H TRP 14 H TRP 14 1.989 -8.953 -8.953 117 HA TRP 14 HA TRP 14 0.463 -7.693 -7.693 118 1HB TRP 14 1HB TRP 14 3.282 -8.901 -8.901 119 2HB TRP 14 2HB TRP 14 2.337 -8.713 -8.713 120 HD1 TRP 14 HD1 TRP 14 1.472 -5.476 -5.476 121 HE1 TRP 14 HE1 TRP 14 2.937 -3.508 -3.508 122 HE3 TRP 14 HE3 TRP 14 5.163 -8.353 -8.353 123 HZ2 TRP 14 HZ2 TRP 14 5.435 -3.355 -3.355 124 HZ3 TRP 14 HZ3 TRP 14 7.101 -7.209 -7.209 125 HH2 TRP 14 HH2 TRP 14 7.238 -4.751 -4.751 126 H GLY 15 H GLY 15 -1.189 -8.883 -8.883 127 1HA GLY 15 1HA GLY 15 -2.279 -11.083 -11.083 128 2HA GLY 15 2HA GLY 15 -1.143 -11.956 -11.956 129 H GLY 16 H GLY 16 -2.856 -8.964 -8.964 130 1HA GLY 16 1HA GLY 16 -4.676 -10.320 -10.320 131 2HA GLY 16 2HA GLY 16 -3.569 -9.037 -9.037 132 H THR 17 H THR 17 -5.252 -7.982 -7.982 133 HA THR 17 HA THR 17 -7.327 -6.661 -6.661 134 HB THR 17 HB THR 17 -6.351 -4.990 -4.990 135 HG1 THR 17 HG1 THR 17 -7.474 -6.326 -6.326 136 1HG2 THR 17 2HG2 THR 17 -8.208 -4.336 -4.336 137 2HG2 THR 17 3HG2 THR 17 -9.169 -5.750 -5.750 138 3HG2 THR 17 1HG2 THR 17 -8.676 -4.596 -4.596 139 HA PRO 18 HA PRO 18 -4.410 -4.203 -4.203 140 1HB PRO 18 1HB PRO 18 -5.967 -2.054 -2.054 141 2HB PRO 18 2HB PRO 18 -6.190 -3.724 -3.724 142 1HG PRO 18 1HG PRO 18 -7.572 -2.399 -2.399 143 2HG PRO 18 2HG PRO 18 -8.421 -3.024 -3.024 144 1HD PRO 18 1HD PRO 18 -8.207 -4.682 -4.682 145 2HD PRO 18 2HD PRO 18 -7.613 -5.348 -5.348 146 H CYS 19 H CYS 19 -5.999 -2.533 -2.533 147 HA CYS 19 HA CYS 19 -5.399 -0.870 -0.870 148 1HB CYS 19 1HB CYS 19 -2.873 -0.174 -0.174 149 2HB CYS 19 2HB CYS 19 -3.450 0.685 0.685 150 H CYS 20 H CYS 20 -5.732 1.348 1.348 151 HA CYS 20 HA CYS 20 -7.561 2.070 2.070 152 1HB CYS 20 1HB CYS 20 -8.237 1.693 1.693 153 2HB CYS 20 2HB CYS 20 -8.321 3.439 3.439 154 H ARG 21 H ARG 21 -8.133 4.543 4.543 155 HA ARG 21 HA ARG 21 -7.398 6.739 6.739 156 1HB ARG 21 1HB ARG 21 -7.125 8.020 8.020 157 2HB ARG 21 2HB ARG 21 -8.413 6.846 6.846 158 1HG ARG 21 1HG ARG 21 -7.137 5.360 5.360 159 2HG ARG 21 2HG ARG 21 -5.647 6.261 6.261 160 1HD ARG 21 1HD ARG 21 -6.672 8.284 8.284 161 2HD ARG 21 2HD ARG 21 -8.176 7.379 7.379 162 1HH1 ARG 21 2HH2 ARG 21 -7.431 9.015 9.015 163 2HH1 ARG 21 1HH2 ARG 21 -6.975 8.921 8.921 164 1HH2 ARG 21 1HH1 ARG 21 -5.631 5.767 5.767 165 2HH2 ARG 21 2HH1 ARG 21 -6.027 7.208 7.208 166 H GLY 22 H GLY 22 -5.505 5.767 5.767 167 1HA GLY 22 1HA GLY 22 -3.367 6.468 6.468 168 2HA GLY 22 2HA GLY 22 -3.125 7.595 7.595 169 H ARG 23 H ARG 23 -2.346 4.490 4.490 170 HA ARG 23 HA ARG 23 -0.929 3.713 3.713 171 1HB ARG 23 1HB ARG 23 -1.911 1.615 1.615 172 2HB ARG 23 2HB ARG 23 -3.239 2.717 2.717 173 1HG ARG 23 1HG ARG 23 -2.105 0.951 0.951 174 2HG ARG 23 2HG ARG 23 -3.427 0.513 0.513 175 1HD ARG 23 1HD ARG 23 -4.750 2.547 2.547 176 2HD ARG 23 2HD ARG 23 -3.474 2.871 2.871 177 1HH1 ARG 23 2HH2 ARG 23 -2.422 1.787 1.787 178 2HH1 ARG 23 1HH2 ARG 23 -2.671 0.719 0.719 179 1HH2 ARG 23 1HH1 ARG 23 -5.677 -0.524 -0.524 180 2HH2 ARG 23 2HH1 ARG 23 -4.391 -0.502 -0.502 181 H GLY 24 H GLY 24 0.313 1.865 1.865 182 1HA GLY 24 1HA GLY 24 1.276 0.468 0.468 183 2HA GLY 24 2HA GLY 24 2.511 1.676 1.676 184 H CYS 25 H CYS 25 1.891 -1.037 -1.037 185 HA CYS 25 HA CYS 25 2.466 -1.243 -1.243 186 1HB CYS 25 1HB CYS 25 0.561 -2.594 -2.594 187 2HB CYS 25 2HB CYS 25 1.462 -3.410 -3.410 188 H ILE 26 H ILE 26 4.827 -0.446 -0.446 189 HA ILE 26 HA ILE 26 6.800 -2.440 -2.440 190 HB ILE 26 HB ILE 26 7.043 -0.265 -0.265 191 1HG1 ILE 26 1HG1 ILE 26 8.093 1.209 1.209 192 2HG1 ILE 26 2HG1 ILE 26 8.159 0.070 0.070 193 1HG2 ILE 26 3HG2 ILE 26 9.229 -1.952 -1.952 194 2HG2 ILE 26 1HG2 ILE 26 9.568 -0.412 -0.412 195 3HG2 ILE 26 2HG2 ILE 26 8.808 -1.759 -1.759 196 1HD1 ILE 26 3HD1 ILE 26 5.630 1.463 1.463 197 2HD1 ILE 26 1HD1 ILE 26 6.574 2.032 2.032 198 3HD1 ILE 26 2HD1 ILE 26 5.705 0.492 0.492 199 H CYS 27 H CYS 27 7.644 -3.831 -3.831 200 HA CYS 27 HA CYS 27 6.506 -4.563 -4.563 201 1HB CYS 27 1HB CYS 27 6.985 -6.714 -6.714 202 2HB CYS 27 2HB CYS 27 6.344 -6.939 -6.939 203 H SER 28 H SER 28 7.775 -6.679 -6.679 204 HA SER 28 HA SER 28 10.510 -5.735 -5.735 205 1HB SER 28 1HB SER 28 8.485 -7.906 -7.906 206 2HB SER 28 2HB SER 28 9.994 -7.602 -7.602 207 HG SER 28 HG SER 28 7.976 -5.672 -5.672 208 H ILE 29 H ILE 29 11.220 -8.393 -8.393 209 HA ILE 29 HA ILE 29 12.041 -9.485 -9.485 210 HB ILE 29 HB ILE 29 13.405 -10.475 -10.475 211 1HG1 ILE 29 1HG1 ILE 29 15.356 -8.797 -8.797 212 2HG1 ILE 29 2HG1 ILE 29 13.906 -7.829 -7.829 213 1HG2 ILE 29 2HG2 ILE 29 13.608 -11.835 -11.835 214 2HG2 ILE 29 3HG2 ILE 29 14.257 -10.428 -10.428 215 3HG2 ILE 29 1HG2 ILE 29 15.172 -11.155 -11.155 216 1HD1 ILE 29 2HD1 ILE 29 13.419 -7.956 -7.956 217 2HD1 ILE 29 3HD1 ILE 29 14.886 -8.945 -8.945 218 3HD1 ILE 29 1HD1 ILE 29 15.021 -7.263 -7.263 219 H MET 30 H MET 30 9.624 -9.814 -9.814 220 HA MET 30 HA MET 30 9.065 -12.718 -12.718 221 1HB MET 30 1HB MET 30 9.117 -11.862 -11.862 222 2HB MET 30 2HB MET 30 7.552 -11.208 -11.208 223 1HG MET 30 1HG MET 30 8.419 -14.174 -14.174 224 2HG MET 30 2HG MET 30 7.481 -13.462 -13.462 225 1HE MET 30 2HE MET 30 6.495 -16.066 -16.066 226 2HE MET 30 1HE MET 30 5.558 -15.278 -15.278 227 3HE MET 30 3HE MET 30 4.765 -15.680 -15.680 228 H GLY 31 H GLY 31 7.384 -9.577 -9.577 229 1HA GLY 31 1HA GLY 31 5.554 -8.807 -8.807 230 2HA GLY 31 2HA GLY 31 5.342 -10.433 -10.433 231 H THR 32 H THR 32 5.322 -8.862 -8.862 232 HA THR 32 HA THR 32 2.566 -9.770 -9.770 233 HB THR 32 HB THR 32 3.491 -10.943 -10.943 234 HG1 THR 32 HG1 THR 32 5.616 -10.465 -10.465 235 1HG2 THR 32 2HG2 THR 32 2.195 -12.246 -12.246 236 2HG2 THR 32 3HG2 THR 32 3.720 -12.541 -12.541 237 3HG2 THR 32 1HG2 THR 32 3.497 -13.201 -13.201 238 H ASN 33 H ASN 33 5.180 -9.102 -9.102 239 HA ASN 33 HA ASN 33 4.226 -6.998 -6.998 240 1HB ASN 33 2HB ASN 33 6.843 -8.384 -8.384 241 2HB ASN 33 1HB ASN 33 7.027 -7.106 -7.106 242 1HD2 ASN 33 1HD2 ASN 33 5.977 -8.873 -8.873 243 2HD2 ASN 33 2HD2 ASN 33 6.221 -7.219 -7.219 244 H CYS 34 H CYS 34 4.182 -6.567 -6.567 245 HA CYS 34 HA CYS 34 5.890 -4.600 -4.600 246 1HB CYS 34 1HB CYS 34 4.137 -6.244 -6.244 247 2HB CYS 34 2HB CYS 34 2.939 -5.071 -5.071 248 H GLU 35 H GLU 35 3.960 -2.976 -2.976 249 HA GLU 35 HA GLU 35 2.428 -1.307 -1.307 250 1HB GLU 35 1HB GLU 35 3.597 0.926 0.926 251 2HB GLU 35 2HB GLU 35 4.287 -0.346 -0.346 252 1HG GLU 35 1HG GLU 35 6.158 -0.604 -0.604 253 2HG GLU 35 2HG GLU 35 5.468 0.770 0.770 254 HE1 GLU 35 HE2 GLU 35 7.302 1.250 1.250 255 H CYS 36 H CYS 36 1.258 0.418 0.418 256 HA CYS 36 HA CYS 36 1.460 0.404 0.404 257 1HB CYS 36 1HB CYS 36 -0.997 0.504 0.504 258 2HB CYS 36 2HB CYS 36 -1.010 1.249 1.249 259 H LYS 37 H LYS 37 2.801 2.148 2.148 260 HA LYS 37 HA LYS 37 3.133 4.191 4.191 261 1HB LYS 37 1HB LYS 37 4.478 3.481 3.481 262 2HB LYS 37 2HB LYS 37 3.631 4.832 4.832 263 1HG LYS 37 1HG LYS 37 5.758 5.665 5.665 264 2HG LYS 37 2HG LYS 37 4.654 6.324 6.324 265 1HD LYS 37 1HD LYS 37 6.643 5.614 5.614 266 2HD LYS 37 2HD LYS 37 5.349 4.548 4.548 267 1HE LYS 37 1HE LYS 37 7.368 3.226 3.226 268 2HE LYS 37 2HE LYS 37 6.236 2.725 2.725 269 1HZ LYS 37 1HZ LYS 37 8.540 4.570 4.570 270 2HZ LYS 37 2HZ LYS 37 8.474 3.010 3.010 271 HA PRO 38 HA PRO 38 -0.423 6.517 6.517 272 1HB PRO 38 1HB PRO 38 1.164 9.154 9.154 273 2HB PRO 38 2HB PRO 38 -0.108 8.759 8.759 274 1HG PRO 38 1HG PRO 38 2.615 8.490 8.490 275 2HG PRO 38 2HG PRO 38 1.403 7.481 7.481 276 1HD PRO 38 1HD PRO 38 3.399 6.648 6.648 277 2HD PRO 38 2HD PRO 38 2.290 5.630 5.630 278 H ARG 39 H ARG 39 1.288 8.444 8.444 279 HA ARG 39 HA ARG 39 -1.089 8.180 8.180 280 1HB ARG 39 1HB ARG 39 -1.090 10.449 10.449 281 2HB ARG 39 2HB ARG 39 -1.499 10.367 10.367 282 1HG ARG 39 1HG ARG 39 0.801 11.202 11.202 283 2HG ARG 39 2HG ARG 39 1.259 11.233 11.233 284 1HD ARG 39 1HD ARG 39 -0.607 12.892 12.892 285 2HD ARG 39 2HD ARG 39 -0.995 12.926 12.926 286 1HH1 ARG 39 2HH2 ARG 39 -1.170 15.029 15.029 287 2HH1 ARG 39 1HH2 ARG 39 -0.367 16.678 16.678 288 1HH2 ARG 39 1HH1 ARG 39 2.629 15.440 15.440 289 2HH2 ARG 39 2HH1 ARG 39 1.640 16.892 16.892 290 H LEU 40 H LEU 40 -0.462 7.254 7.254 291 HA LEU 40 HA LEU 40 2.426 7.481 7.481 292 1HB LEU 40 1HB LEU 40 1.483 5.258 5.258 293 2HB LEU 40 2HB LEU 40 0.348 5.645 5.645 294 HG LEU 40 HG LEU 40 3.262 6.406 6.406 295 1HD1 LEU 40 3HD2 LEU 40 3.558 4.167 4.167 296 2HD1 LEU 40 1HD2 LEU 40 2.433 3.414 3.414 297 3HD1 LEU 40 2HD2 LEU 40 3.986 4.078 4.078 298 1HD2 LEU 40 2HD1 LEU 40 1.585 6.729 6.729 299 2HD2 LEU 40 3HD1 LEU 40 2.803 5.547 5.547 300 3HD2 LEU 40 1HD1 LEU 40 1.183 4.995 4.995 301 H ILE 41 H ILE 41 2.625 9.137 9.137 302 HA ILE 41 HA ILE 41 1.603 10.021 10.021 303 HB ILE 41 HB ILE 41 -0.063 11.170 11.170 304 1HG1 ILE 41 1HG1 ILE 41 -0.025 13.431 13.431 305 2HG1 ILE 41 2HG1 ILE 41 1.608 13.184 13.184 306 1HG2 ILE 41 3HG2 ILE 41 1.342 11.766 11.766 307 2HG2 ILE 41 1HG2 ILE 41 2.182 13.011 13.011 308 3HG2 ILE 41 2HG2 ILE 41 0.440 13.154 13.154 309 1HD1 ILE 41 1HD1 ILE 41 -0.849 11.487 11.487 310 2HD1 ILE 41 2HD1 ILE 41 -0.142 12.825 12.825 311 3HD1 ILE 41 3HD1 ILE 41 0.793 11.337 11.337 312 H MET 42 H MET 42 3.913 8.950 8.950 313 HA MET 42 HA MET 42 6.023 10.686 10.686 314 1HB MET 42 1HB MET 42 5.878 11.683 11.683 315 2HB MET 42 2HB MET 42 6.273 10.112 10.112 316 1HG MET 42 1HG MET 42 8.536 10.244 10.244 317 2HG MET 42 2HG MET 42 8.066 11.856 11.856 318 1HE MET 42 1HE MET 42 8.045 9.708 9.708 319 2HE MET 42 3HE MET 42 9.721 9.800 9.800 320 3HE MET 42 2HE MET 42 9.277 10.656 10.656 321 H GLU 43 H GLU 43 5.691 7.955 7.955 322 HA GLU 43 HA GLU 43 7.996 6.640 6.640 323 1HB GLU 43 1HB GLU 43 5.864 6.434 6.434 324 2HB GLU 43 2HB GLU 43 6.053 4.880 4.880 325 1HG GLU 43 1HG GLU 43 8.400 6.668 6.668 326 2HG GLU 43 2HG GLU 43 7.523 5.621 5.621 327 HE1 GLU 43 HE2 GLU 43 8.943 2.624 2.624 328 H GLY 44 H GLY 44 5.445 6.440 6.440 329 1HA GLY 44 1HA GLY 44 6.527 4.544 4.544 330 2HA GLY 44 2HA GLY 44 5.097 3.812 3.812 331 H LEU 45 H LEU 45 6.241 6.728 6.728 332 HA LEU 45 HA LEU 45 3.526 7.069 7.069 333 1HB LEU 45 1HB LEU 45 5.234 9.181 9.181 334 2HB LEU 45 2HB LEU 45 4.603 9.617 9.617 335 HG LEU 45 HG LEU 45 3.236 10.371 10.371 336 1HD1 LEU 45 3HD1 LEU 45 2.246 10.246 10.246 337 2HD1 LEU 45 1HD1 LEU 45 1.680 8.586 8.586 338 3HD1 LEU 45 2HD1 LEU 45 1.023 9.948 9.948 339 1HD2 LEU 45 3HD2 LEU 45 3.358 8.342 8.342 340 2HD2 LEU 45 1HD2 LEU 45 1.690 8.897 8.897 341 3HD2 LEU 45 2HD2 LEU 45 2.291 7.464 7.464 342 H GLY 46 H GLY 46 4.359 5.600 5.600 343 1HA GLY 46 1HA GLY 46 5.074 5.897 5.897 344 2HA GLY 46 2HA GLY 46 6.610 6.459 6.459 345 H LEU 47 H LEU 47 4.460 3.700 3.700 346 HA LEU 47 HA LEU 47 6.700 1.789 1.789 347 1HB LEU 47 1HB LEU 47 3.751 1.543 1.543 348 2HB LEU 47 2HB LEU 47 4.962 0.307 0.307 349 HG LEU 47 HG LEU 47 5.077 3.119 3.119 350 1HD1 LEU 47 3HD1 LEU 47 3.095 1.859 1.859 351 2HD1 LEU 47 1HD1 LEU 47 4.122 0.469 0.469 352 3HD1 LEU 47 2HD1 LEU 47 4.310 2.024 2.024 353 1HD2 LEU 47 1HD2 LEU 47 6.742 0.594 0.594 354 2HD2 LEU 47 2HD2 LEU 47 7.356 2.069 2.069 355 3HD2 LEU 47 3HD2 LEU 47 6.788 2.136 2.136 356 H ALA 48 H ALA 48 3.392 1.517 1.517 357 HA ALA 48 HA ALA 48 4.469 -0.511 -0.511 358 1HB ALA 48 2HB ALA 48 2.408 -1.136 -1.136 359 2HB ALA 48 3HB ALA 48 1.554 0.299 0.299 360 3HB ALA 48 1HB ALA 48 2.076 -0.987 -0.987 361 HXT ALA 48 HO OH 49 4.655 1.604 1.604 Start of MODEL 8 1 1H LYS 1 1H LYS 1 -15.306 -8.618 -8.618 2 2H LYS 1 2H LYS 1 -14.667 -9.394 -9.394 3 3H LYS 1 3H LYS 1 -15.798 -10.150 -10.150 4 HA LYS 1 HA LYS 1 -14.331 -10.204 -10.204 5 1HB LYS 1 1HB LYS 1 -13.062 -11.424 -11.424 6 2HB LYS 1 2HB LYS 1 -12.568 -11.817 -11.817 7 1HG LYS 1 1HG LYS 1 -15.396 -12.316 -12.316 8 2HG LYS 1 2HG LYS 1 -14.104 -13.501 -13.501 9 1HD LYS 1 1HD LYS 1 -14.014 -13.488 -13.488 10 2HD LYS 1 2HD LYS 1 -15.211 -12.211 -12.211 11 1HE LYS 1 1HE LYS 1 -15.773 -14.996 -14.996 12 2HE LYS 1 2HE LYS 1 -16.080 -14.568 -14.568 13 1HZ LYS 1 1HZ LYS 1 -17.624 -12.878 -12.878 14 2HZ LYS 1 2HZ LYS 1 -18.062 -14.342 -14.342 15 H LYS 2 H LYS 2 -12.319 -9.185 -9.185 16 HA LYS 2 HA LYS 2 -10.368 -7.809 -7.809 17 1HB LYS 2 1HB LYS 2 -9.113 -7.198 -7.198 18 2HB LYS 2 2HB LYS 2 -9.496 -8.898 -8.898 19 1HG LYS 2 1HG LYS 2 -11.370 -8.414 -8.414 20 2HG LYS 2 2HG LYS 2 -10.797 -6.757 -6.757 21 1HD LYS 2 1HD LYS 2 -9.102 -9.260 -9.260 22 2HD LYS 2 2HD LYS 2 -9.994 -8.318 -8.318 23 1HE LYS 2 1HE LYS 2 -8.597 -6.268 -6.268 24 2HE LYS 2 2HE LYS 2 -7.681 -7.194 -7.194 25 1HZ LYS 2 1HZ LYS 2 -6.583 -7.089 -7.089 26 2HZ LYS 2 2HZ LYS 2 -7.838 -7.818 -7.818 27 H LYS 3 H LYS 3 -10.745 -5.907 -5.907 28 HA LYS 3 HA LYS 3 -12.425 -3.741 -3.741 29 1HB LYS 3 1HB LYS 3 -13.350 -5.218 -5.218 30 2HB LYS 3 2HB LYS 3 -13.916 -3.625 -3.625 31 1HG LYS 3 1HG LYS 3 -14.880 -4.528 -4.528 32 2HG LYS 3 2HG LYS 3 -14.319 -6.148 -6.148 33 1HD LYS 3 1HD LYS 3 -16.287 -4.578 -4.578 34 2HD LYS 3 2HD LYS 3 -16.777 -5.648 -5.648 35 1HE LYS 3 1HE LYS 3 -15.654 -7.616 -7.616 36 2HE LYS 3 2HE LYS 3 -15.135 -6.579 -6.579 37 1HZ LYS 3 1HZ LYS 3 -17.961 -7.033 -7.033 38 2HZ LYS 3 2HZ LYS 3 -17.466 -6.103 -6.103 39 H CYS 4 H CYS 4 -10.694 -2.473 -2.473 40 HA CYS 4 HA CYS 4 -8.459 -2.297 -2.297 41 1HB CYS 4 2HB CYS 4 -8.647 -0.038 -0.038 42 2HB CYS 4 1HB CYS 4 -9.533 -0.305 -0.305 43 H ILE 5 H ILE 5 -7.255 -0.672 -0.672 44 HA ILE 5 HA ILE 5 -7.412 -1.067 -1.067 45 HB ILE 5 HB ILE 5 -5.025 -0.522 -0.522 46 1HG1 ILE 5 1HG1 ILE 5 -6.249 -3.124 -3.124 47 2HG1 ILE 5 2HG1 ILE 5 -5.423 -2.632 -2.632 48 1HG2 ILE 5 2HG2 ILE 5 -4.674 0.385 0.385 49 2HG2 ILE 5 3HG2 ILE 5 -4.974 -1.226 -1.226 50 3HG2 ILE 5 1HG2 ILE 5 -3.566 -0.946 -0.946 51 1HD1 ILE 5 3HD1 ILE 5 -3.166 -2.949 -2.949 52 2HD1 ILE 5 1HD1 ILE 5 -3.970 -3.506 -3.506 53 3HD1 ILE 5 2HD1 ILE 5 -4.142 -4.436 -4.436 54 H ALA 6 H ALA 6 -7.964 0.865 0.865 55 HA ALA 6 HA ALA 6 -7.377 3.534 3.534 56 1HB ALA 6 2HB ALA 6 -9.798 3.186 3.186 57 2HB ALA 6 3HB ALA 6 -9.637 2.969 2.969 58 3HB ALA 6 1HB ALA 6 -9.239 4.535 4.535 59 H LYS 7 H LYS 7 -5.244 2.923 2.923 60 HA LYS 7 HA LYS 7 -4.519 4.534 4.534 61 1HB LYS 7 1HB LYS 7 -3.310 2.720 2.720 62 2HB LYS 7 2HB LYS 7 -5.047 2.835 2.835 63 1HG LYS 7 1HG LYS 7 -5.364 0.812 0.812 64 2HG LYS 7 2HG LYS 7 -3.628 0.736 0.736 65 1HD LYS 7 1HD LYS 7 -4.129 -0.914 -0.914 66 2HD LYS 7 2HD LYS 7 -3.300 0.373 0.373 67 1HE LYS 7 1HE LYS 7 -5.564 1.230 1.230 68 2HE LYS 7 2HE LYS 7 -6.376 -0.057 -0.057 69 1HZ LYS 7 1HZ LYS 7 -4.385 -0.476 -0.476 70 2HZ LYS 7 2HZ LYS 7 -5.118 -1.672 -1.672 71 H ASP 8 H ASP 8 -2.665 5.510 5.510 72 HA ASP 8 HA ASP 8 -1.112 4.641 4.641 73 1HB ASP 8 1HB ASP 8 -0.589 6.726 6.726 74 2HB ASP 8 2HB ASP 8 0.162 6.612 6.612 75 HD2 ASP 8 HD2 ASP 8 -3.104 8.729 8.729 76 H TYR 9 H TYR 9 0.528 3.151 3.151 77 HA TYR 9 HA TYR 9 2.362 2.078 2.078 78 1HB TYR 9 2HB TYR 9 2.544 2.810 2.810 79 2HB TYR 9 1HB TYR 9 3.740 1.963 1.963 80 HD1 TYR 9 HD1 TYR 9 5.251 3.215 3.215 81 HD2 TYR 9 HD2 TYR 9 2.516 5.292 5.292 82 HE1 TYR 9 HE1 TYR 9 6.543 5.282 5.282 83 HE2 TYR 9 HE2 TYR 9 3.782 7.338 7.338 84 HH TYR 9 HH TYR 9 5.571 8.295 8.295 85 H GLY 10 H GLY 10 -0.162 1.164 1.164 86 1HA GLY 10 1HA GLY 10 -0.798 -0.448 -0.448 87 2HA GLY 10 2HA GLY 10 -1.904 -0.074 -0.074 88 H ARG 11 H ARG 11 0.092 -2.187 -2.187 89 HA ARG 11 HA ARG 11 1.182 -3.973 -3.973 90 1HB ARG 11 1HB ARG 11 -1.196 -5.068 -5.068 91 2HB ARG 11 2HB ARG 11 0.371 -5.811 -5.811 92 1HG ARG 11 1HG ARG 11 -0.365 -3.324 -3.324 93 2HG ARG 11 2HG ARG 11 0.221 -4.844 -4.844 94 1HD ARG 11 1HD ARG 11 1.960 -2.913 -2.913 95 2HD ARG 11 2HD ARG 11 1.830 -2.819 -2.819 96 1HH1 ARG 11 2HH2 ARG 11 4.129 -2.448 -2.448 97 2HH1 ARG 11 1HH2 ARG 11 5.751 -3.286 -3.286 98 1HH2 ARG 11 1HH1 ARG 11 4.333 -6.405 -6.405 99 2HH2 ARG 11 2HH1 ARG 11 5.856 -5.385 -5.385 100 H CYS 12 H CYS 12 0.831 -3.784 -3.784 101 HA CYS 12 HA CYS 12 -1.312 -4.846 -4.846 102 1HB CYS 12 2HB CYS 12 -0.450 -3.799 -3.799 103 2HB CYS 12 1HB CYS 12 0.012 -2.767 -2.767 104 H LYS 13 H LYS 13 -0.803 -5.894 -5.894 105 HA LYS 13 HA LYS 13 1.293 -7.956 -7.956 106 1HB LYS 13 1HB LYS 13 -0.514 -9.132 -9.132 107 2HB LYS 13 2HB LYS 13 -1.565 -9.135 -9.135 108 1HG LYS 13 1HG LYS 13 0.254 -10.464 -10.464 109 2HG LYS 13 2HG LYS 13 1.212 -10.500 -10.500 110 1HD LYS 13 1HD LYS 13 -1.620 -11.675 -11.675 111 2HD LYS 13 2HD LYS 13 -0.119 -12.577 -12.577 112 1HE LYS 13 1HE LYS 13 0.487 -12.137 -12.137 113 2HE LYS 13 2HE LYS 13 -1.028 -11.249 -11.249 114 1HZ LYS 13 1HZ LYS 13 -0.838 -14.092 -14.092 115 2HZ LYS 13 2HZ LYS 13 -2.232 -13.265 -13.265 116 H TRP 14 H TRP 14 1.555 -8.758 -8.758 117 HA TRP 14 HA TRP 14 0.091 -7.431 -7.431 118 1HB TRP 14 1HB TRP 14 2.739 -8.990 -8.990 119 2HB TRP 14 2HB TRP 14 1.892 -8.503 -8.503 120 HD1 TRP 14 HD1 TRP 14 1.297 -5.312 -5.312 121 HE1 TRP 14 HE1 TRP 14 3.189 -3.555 -3.555 122 HE3 TRP 14 HE3 TRP 14 4.982 -8.656 -8.656 123 HZ2 TRP 14 HZ2 TRP 14 5.942 -3.744 -3.744 124 HZ3 TRP 14 HZ3 TRP 14 7.246 -7.789 -7.789 125 HH2 TRP 14 HH2 TRP 14 7.721 -5.373 -5.373 126 H GLY 15 H GLY 15 -1.674 -8.523 -8.523 127 1HA GLY 15 1HA GLY 15 -3.013 -10.527 -10.527 128 2HA GLY 15 2HA GLY 15 -1.813 -11.596 -11.596 129 H GLY 16 H GLY 16 -3.326 -8.667 -8.667 130 1HA GLY 16 1HA GLY 16 -4.974 -10.195 -10.195 131 2HA GLY 16 2HA GLY 16 -3.744 -9.035 -9.035 132 H THR 17 H THR 17 -5.201 -7.874 -7.874 133 HA THR 17 HA THR 17 -7.476 -6.465 -6.465 134 HB THR 17 HB THR 17 -6.037 -4.678 -4.678 135 HG1 THR 17 HG1 THR 17 -7.123 -7.177 -7.177 136 1HG2 THR 17 2HG2 THR 17 -8.273 -4.249 -4.249 137 2HG2 THR 17 3HG2 THR 17 -8.920 -5.652 -5.652 138 3HG2 THR 17 1HG2 THR 17 -8.172 -4.304 -4.304 139 HA PRO 18 HA PRO 18 -5.157 -3.803 -3.803 140 1HB PRO 18 1HB PRO 18 -7.031 -1.757 -1.757 141 2HB PRO 18 2HB PRO 18 -7.226 -3.410 -3.410 142 1HG PRO 18 1HG PRO 18 -8.223 -2.340 -2.340 143 2HG PRO 18 2HG PRO 18 -9.269 -2.949 -2.949 144 1HD PRO 18 1HD PRO 18 -8.564 -4.737 -4.737 145 2HD PRO 18 2HD PRO 18 -8.184 -5.217 -5.217 146 H CYS 19 H CYS 19 -6.454 -2.335 -2.335 147 HA CYS 19 HA CYS 19 -5.816 -0.570 -0.570 148 1HB CYS 19 1HB CYS 19 -3.429 0.213 0.213 149 2HB CYS 19 2HB CYS 19 -3.937 0.974 0.974 150 H CYS 20 H CYS 20 -6.365 1.555 1.555 151 HA CYS 20 HA CYS 20 -8.477 1.919 1.919 152 1HB CYS 20 1HB CYS 20 -8.611 1.886 1.886 153 2HB CYS 20 2HB CYS 20 -8.995 3.467 3.467 154 H ARG 21 H ARG 21 -6.673 4.271 4.271 155 HA ARG 21 HA ARG 21 -7.084 6.428 6.428 156 1HB ARG 21 1HB ARG 21 -7.378 6.654 6.654 157 2HB ARG 21 2HB ARG 21 -7.461 8.006 8.006 158 1HG ARG 21 1HG ARG 21 -9.418 5.611 5.611 159 2HG ARG 21 2HG ARG 21 -9.682 7.027 7.027 160 1HD ARG 21 1HD ARG 21 -9.594 8.504 8.504 161 2HD ARG 21 2HD ARG 21 -9.362 7.055 7.055 162 1HH1 ARG 21 2HH2 ARG 21 -10.663 8.701 8.701 163 2HH1 ARG 21 1HH2 ARG 21 -12.386 8.855 8.855 164 1HH2 ARG 21 1HH1 ARG 21 -13.693 6.901 6.901 165 2HH2 ARG 21 2HH1 ARG 21 -13.985 7.903 7.903 166 H GLY 22 H GLY 22 -5.004 5.695 5.695 167 1HA GLY 22 1HA GLY 22 -2.764 6.843 6.843 168 2HA GLY 22 2HA GLY 22 -2.726 7.237 7.237 169 H ARG 23 H ARG 23 -1.932 4.942 4.942 170 HA ARG 23 HA ARG 23 -1.146 2.850 2.850 171 1HB ARG 23 1HB ARG 23 -1.889 1.072 1.072 172 2HB ARG 23 2HB ARG 23 -3.215 2.151 2.151 173 1HG ARG 23 1HG ARG 23 -1.714 2.473 2.473 174 2HG ARG 23 2HG ARG 23 -2.572 0.981 0.981 175 1HD ARG 23 1HD ARG 23 -4.140 2.278 2.278 176 2HD ARG 23 2HD ARG 23 -4.718 2.288 2.288 177 1HH1 ARG 23 2HH2 ARG 23 -6.295 3.402 3.402 178 2HH1 ARG 23 1HH2 ARG 23 -6.936 5.110 5.110 179 1HH2 ARG 23 1HH1 ARG 23 -3.861 6.563 6.563 180 2HH2 ARG 23 2HH1 ARG 23 -5.648 6.778 6.778 181 H GLY 24 H GLY 24 0.199 1.232 1.232 182 1HA GLY 24 1HA GLY 24 2.668 2.006 2.006 183 2HA GLY 24 2HA GLY 24 2.821 2.063 2.063 184 H CYS 25 H CYS 25 2.562 0.434 0.434 185 HA CYS 25 HA CYS 25 2.465 -1.768 -1.768 186 1HB CYS 25 1HB CYS 25 0.599 -2.466 -2.466 187 2HB CYS 25 2HB CYS 25 1.681 -2.955 -2.955 188 H ILE 26 H ILE 26 4.788 -0.587 -0.587 189 HA ILE 26 HA ILE 26 6.813 -2.613 -2.613 190 HB ILE 26 HB ILE 26 7.050 -0.160 -0.160 191 1HG1 ILE 26 1HG1 ILE 26 7.823 -0.524 -0.524 192 2HG1 ILE 26 2HG1 ILE 26 6.398 0.307 0.307 193 1HG2 ILE 26 3HG2 ILE 26 9.178 -2.124 -2.124 194 2HG2 ILE 26 1HG2 ILE 26 9.603 -0.459 -0.459 195 3HG2 ILE 26 2HG2 ILE 26 8.785 -1.587 -1.587 196 1HD1 ILE 26 1HD1 ILE 26 9.190 1.381 1.381 197 2HD1 ILE 26 2HD1 ILE 26 8.056 1.956 1.956 198 3HD1 ILE 26 3HD1 ILE 26 7.624 2.118 2.118 199 H CYS 27 H CYS 27 8.035 -3.654 -3.654 200 HA CYS 27 HA CYS 27 6.371 -4.820 -4.820 201 1HB CYS 27 1HB CYS 27 8.536 -6.187 -6.187 202 2HB CYS 27 2HB CYS 27 7.804 -6.940 -6.940 203 H SER 28 H SER 28 7.583 -6.291 -6.291 204 HA SER 28 HA SER 28 8.920 -4.281 -4.281 205 1HB SER 28 1HB SER 28 7.431 -7.007 -7.007 206 2HB SER 28 2HB SER 28 8.029 -6.026 -6.026 207 HG SER 28 HG SER 28 5.863 -5.632 -5.632 208 H ILE 29 H ILE 29 9.897 -6.361 -6.361 209 HA ILE 29 HA ILE 29 12.549 -6.937 -6.937 210 HB ILE 29 HB ILE 29 11.678 -7.574 -7.574 211 1HG1 ILE 29 1HG1 ILE 29 11.058 -5.121 -5.121 212 2HG1 ILE 29 2HG1 ILE 29 11.961 -5.515 -5.515 213 1HG2 ILE 29 2HG2 ILE 29 13.875 -8.500 -8.500 214 2HG2 ILE 29 3HG2 ILE 29 14.418 -6.913 -6.913 215 3HG2 ILE 29 1HG2 ILE 29 14.115 -7.198 -7.198 216 1HD1 ILE 29 2HD1 ILE 29 13.103 -4.349 -4.349 217 2HD1 ILE 29 3HD1 ILE 29 12.755 -3.408 -3.408 218 3HD1 ILE 29 1HD1 ILE 29 14.080 -4.595 -4.595 219 H MET 30 H MET 30 10.699 -8.305 -8.305 220 HA MET 30 HA MET 30 11.445 -11.199 -11.199 221 1HB MET 30 1HB MET 30 9.737 -10.909 -10.909 222 2HB MET 30 2HB MET 30 8.513 -10.566 -10.566 223 1HG MET 30 1HG MET 30 8.810 -12.884 -12.884 224 2HG MET 30 2HG MET 30 10.169 -13.182 -13.182 225 1HE MET 30 2HE MET 30 7.548 -15.067 -15.067 226 2HE MET 30 1HE MET 30 8.918 -15.393 -15.393 227 3HE MET 30 3HE MET 30 7.243 -15.384 -15.384 228 H GLY 31 H GLY 31 8.975 -8.978 -8.978 229 1HA GLY 31 1HA GLY 31 8.366 -8.884 -8.884 230 2HA GLY 31 2HA GLY 31 9.149 -10.407 -10.407 231 H THR 32 H THR 32 6.602 -9.331 -9.331 232 HA THR 32 HA THR 32 4.537 -11.244 -11.244 233 HB THR 32 HB THR 32 4.234 -12.316 -12.316 234 HG1 THR 32 HG1 THR 32 6.935 -11.549 -11.549 235 1HG2 THR 32 2HG2 THR 32 5.156 -13.657 -13.657 236 2HG2 THR 32 3HG2 THR 32 6.806 -13.231 -13.231 237 3HG2 THR 32 1HG2 THR 32 5.753 -14.191 -14.191 238 H ASN 33 H ASN 33 4.888 -10.049 -10.049 239 HA ASN 33 HA ASN 33 2.326 -8.901 -8.901 240 1HB ASN 33 2HB ASN 33 4.582 -9.400 -9.400 241 2HB ASN 33 1HB ASN 33 4.556 -7.711 -7.711 242 1HD2 ASN 33 1HD2 ASN 33 1.852 -9.696 -9.696 243 2HD2 ASN 33 2HD2 ASN 33 3.159 -10.510 -10.510 244 H CYS 34 H CYS 34 4.513 -7.482 -7.482 245 HA CYS 34 HA CYS 34 5.426 -5.155 -5.155 246 1HB CYS 34 1HB CYS 34 3.067 -5.640 -5.640 247 2HB CYS 34 2HB CYS 34 4.401 -4.754 -4.754 248 H GLU 35 H GLU 35 3.557 -3.203 -3.203 249 HA GLU 35 HA GLU 35 1.970 -1.856 -1.856 250 1HB GLU 35 1HB GLU 35 3.493 0.131 0.131 251 2HB GLU 35 2HB GLU 35 3.831 -1.342 -1.342 252 1HG GLU 35 1HG GLU 35 5.926 -0.429 -0.429 253 2HG GLU 35 2HG GLU 35 5.794 -1.770 -1.770 254 HE2 GLU 35 HE2 GLU 35 7.189 0.497 0.497 255 H CYS 36 H CYS 36 0.823 -0.104 -0.104 256 HA CYS 36 HA CYS 36 1.249 0.085 0.085 257 1HB CYS 36 1HB CYS 36 -1.228 0.530 0.530 258 2HB CYS 36 2HB CYS 36 -1.048 1.350 1.350 259 H LYS 37 H LYS 37 2.933 1.498 1.498 260 HA LYS 37 HA LYS 37 3.581 3.564 3.564 261 1HB LYS 37 1HB LYS 37 4.946 2.576 2.576 262 2HB LYS 37 2HB LYS 37 4.135 3.729 3.729 263 1HG LYS 37 1HG LYS 37 6.253 4.702 4.702 264 2HG LYS 37 2HG LYS 37 5.099 5.616 5.616 265 1HD LYS 37 1HD LYS 37 6.913 5.304 5.304 266 2HD LYS 37 2HD LYS 37 5.723 4.146 4.146 267 1HE LYS 37 1HE LYS 37 6.980 2.289 2.289 268 2HE LYS 37 2HE LYS 37 8.180 3.488 3.488 269 1HZ LYS 37 1HZ LYS 37 8.860 2.286 2.286 270 2HZ LYS 37 2HZ LYS 37 7.533 2.750 2.750 271 HA PRO 38 HA PRO 38 0.414 6.380 6.380 272 1HB PRO 38 1HB PRO 38 2.351 8.708 8.708 273 2HB PRO 38 2HB PRO 38 1.047 8.661 8.661 274 1HG PRO 38 1HG PRO 38 3.647 7.996 7.996 275 2HG PRO 38 2HG PRO 38 2.278 7.181 7.181 276 1HD PRO 38 1HD PRO 38 4.193 6.065 6.065 277 2HD PRO 38 2HD PRO 38 3.047 5.202 5.202 278 H ARG 39 H ARG 39 2.034 7.984 7.984 279 HA ARG 39 HA ARG 39 -0.234 7.204 7.204 280 1HB ARG 39 1HB ARG 39 -1.120 9.148 9.148 281 2HB ARG 39 2HB ARG 39 -1.365 9.173 9.173 282 1HG ARG 39 1HG ARG 39 0.570 10.863 10.863 283 2HG ARG 39 2HG ARG 39 0.660 10.859 10.859 284 1HD ARG 39 1HD ARG 39 -1.790 11.601 11.601 285 2HD ARG 39 2HD ARG 39 -1.779 11.742 11.742 286 1HH1 ARG 39 2HH2 ARG 39 -3.015 13.498 13.498 287 2HH1 ARG 39 1HH2 ARG 39 -2.912 15.328 15.328 288 1HH2 ARG 39 1HH1 ARG 39 0.473 15.340 15.340 289 2HH2 ARG 39 2HH1 ARG 39 -1.072 16.297 16.297 290 H LEU 40 H LEU 40 0.852 6.265 6.265 291 HA LEU 40 HA LEU 40 3.019 7.769 7.769 292 1HB LEU 40 1HB LEU 40 3.974 5.740 5.740 293 2HB LEU 40 2HB LEU 40 2.882 4.737 4.737 294 HG LEU 40 HG LEU 40 4.405 6.928 6.928 295 1HD1 LEU 40 2HD2 LEU 40 6.207 6.023 6.023 296 2HD1 LEU 40 3HD2 LEU 40 5.852 4.360 4.360 297 3HD1 LEU 40 1HD2 LEU 40 6.493 5.557 5.557 298 1HD2 LEU 40 3HD1 LEU 40 2.887 5.432 5.432 299 2HD2 LEU 40 1HD1 LEU 40 4.564 5.209 5.209 300 3HD2 LEU 40 2HD1 LEU 40 3.790 3.997 3.997 301 H ILE 41 H ILE 41 2.041 8.645 8.645 302 HA ILE 41 HA ILE 41 -0.071 7.563 7.563 303 HB ILE 41 HB ILE 41 -1.363 9.731 9.731 304 1HG1 ILE 41 1HG1 ILE 41 -0.392 9.937 9.937 305 2HG1 ILE 41 2HG1 ILE 41 0.291 10.922 10.922 306 1HG2 ILE 41 2HG2 ILE 41 -2.284 7.511 7.511 307 2HG2 ILE 41 3HG2 ILE 41 -1.701 7.783 7.783 308 3HG2 ILE 41 1HG2 ILE 41 -2.960 8.831 8.831 309 1HD1 ILE 41 1HD1 ILE 41 -1.972 11.924 11.924 310 2HD1 ILE 41 2HD1 ILE 41 -2.667 11.001 11.001 311 3HD1 ILE 41 3HD1 ILE 41 -1.414 12.221 12.221 312 H MET 42 H MET 42 0.947 10.355 10.355 313 HA MET 42 HA MET 42 3.142 10.337 10.337 314 1HB MET 42 1HB MET 42 1.254 12.763 12.763 315 2HB MET 42 2HB MET 42 2.787 12.812 12.812 316 1HG MET 42 1HG MET 42 0.434 10.992 10.992 317 2HG MET 42 2HG MET 42 0.866 12.538 12.538 318 1HE MET 42 2HE MET 42 0.949 11.263 11.263 319 2HE MET 42 1HE MET 42 2.070 9.921 9.921 320 3HE MET 42 3HE MET 42 0.684 9.646 9.646 321 H GLU 43 H GLU 43 4.192 9.561 9.561 322 HA GLU 43 HA GLU 43 4.361 9.816 9.816 323 1HB GLU 43 1HB GLU 43 6.271 9.309 9.309 324 2HB GLU 43 2HB GLU 43 5.912 8.922 8.922 325 1HG GLU 43 1HG GLU 43 6.848 11.179 11.179 326 2HG GLU 43 2HG GLU 43 7.480 11.333 11.333 327 HE2 GLU 43 HE2 GLU 43 9.385 9.091 9.091 328 H GLY 44 H GLY 44 3.265 10.755 10.755 329 1HA GLY 44 1HA GLY 44 2.367 12.283 12.283 330 2HA GLY 44 2HA GLY 44 3.936 13.036 13.036 331 H LEU 45 H LEU 45 2.083 13.215 13.215 332 HA LEU 45 HA LEU 45 1.353 16.130 16.130 333 1HB LEU 45 1HB LEU 45 2.582 15.002 15.002 334 2HB LEU 45 2HB LEU 45 2.133 16.661 16.661 335 HG LEU 45 HG LEU 45 4.257 15.360 15.360 336 1HD1 LEU 45 3HD2 LEU 45 4.961 14.884 14.884 337 2HD1 LEU 45 1HD2 LEU 45 4.785 16.598 16.598 338 3HD1 LEU 45 2HD2 LEU 45 6.018 16.097 16.097 339 1HD2 LEU 45 1HD1 LEU 45 3.386 17.596 17.596 340 2HD2 LEU 45 2HD1 LEU 45 5.090 17.693 17.693 341 3HD2 LEU 45 3HD1 LEU 45 3.820 18.298 18.298 342 H GLY 46 H GLY 46 -0.759 15.103 15.103 343 1HA GLY 46 1HA GLY 46 -2.489 15.943 15.943 344 2HA GLY 46 2HA GLY 46 -2.532 14.191 14.191 345 H LEU 47 H LEU 47 -3.729 13.270 13.270 346 HA LEU 47 HA LEU 47 -5.102 14.887 14.887 347 1HB LEU 47 1HB LEU 47 -7.385 14.529 14.529 348 2HB LEU 47 2HB LEU 47 -6.531 15.638 15.638 349 HG LEU 47 HG LEU 47 -6.892 12.726 12.726 350 1HD1 LEU 47 2HD1 LEU 47 -9.162 13.506 13.506 351 2HD1 LEU 47 3HD1 LEU 47 -8.984 14.968 14.968 352 3HD1 LEU 47 1HD1 LEU 47 -9.041 13.355 13.355 353 1HD2 LEU 47 3HD2 LEU 47 -6.637 15.365 15.365 354 2HD2 LEU 47 1HD2 LEU 47 -5.377 14.120 14.120 355 3HD2 LEU 47 2HD2 LEU 47 -6.869 13.746 13.746 356 H ALA 48 H ALA 48 -5.575 11.696 11.696 357 HA ALA 48 HA ALA 48 -6.338 10.459 10.459 358 1HB ALA 48 3HB ALA 48 -7.500 9.768 9.768 359 2HB ALA 48 1HB ALA 48 -5.973 9.147 9.147 360 3HB ALA 48 2HB ALA 48 -6.691 8.386 8.386 361 HXT ALA 48 HO OH 49 -3.278 9.440 9.440 Start of MODEL 9 1 1H LYS 1 3H LYS 1 -8.870 -6.533 -6.533 2 2H LYS 1 1H LYS 1 -8.020 -6.499 -6.499 3 3H LYS 1 2H LYS 1 -7.423 -5.740 -5.740 4 HA LYS 1 HA LYS 1 -9.234 -4.169 -4.169 5 1HB LYS 1 1HB LYS 1 -7.680 -4.289 -4.289 6 2HB LYS 1 2HB LYS 1 -8.685 -2.931 -2.931 7 1HG LYS 1 1HG LYS 1 -6.292 -3.874 -3.874 8 2HG LYS 1 2HG LYS 1 -6.198 -2.659 -2.659 9 1HD LYS 1 1HD LYS 1 -7.904 -1.230 -1.230 10 2HD LYS 1 2HD LYS 1 -7.946 -2.418 -2.418 11 1HE LYS 1 1HE LYS 1 -5.447 -2.053 -2.053 12 2HE LYS 1 2HE LYS 1 -5.440 -0.835 -0.835 13 1HZ LYS 1 1HZ LYS 1 -7.034 0.454 0.454 14 2HZ LYS 1 2HZ LYS 1 -5.683 0.181 0.181 15 H LYS 2 H LYS 2 -9.436 -6.010 -6.010 16 HA LYS 2 HA LYS 2 -11.232 -6.809 -6.809 17 1HB LYS 2 1HB LYS 2 -12.060 -7.717 -7.717 18 2HB LYS 2 2HB LYS 2 -13.036 -6.303 -6.303 19 1HG LYS 2 1HG LYS 2 -13.429 -7.934 -7.934 20 2HG LYS 2 2HG LYS 2 -14.043 -8.530 -8.530 21 1HD LYS 2 1HD LYS 2 -15.426 -6.452 -6.452 22 2HD LYS 2 2HD LYS 2 -14.808 -5.790 -5.790 23 1HE LYS 2 1HE LYS 2 -16.985 -6.645 -6.645 24 2HE LYS 2 2HE LYS 2 -15.841 -7.718 -7.718 25 1HZ LYS 2 1HZ LYS 2 -17.606 -8.908 -8.908 26 2HZ LYS 2 2HZ LYS 2 -17.231 -8.240 -8.240 27 H LYS 3 H LYS 3 -11.748 -5.751 -5.751 28 HA LYS 3 HA LYS 3 -12.402 -4.134 -4.134 29 1HB LYS 3 1HB LYS 3 -14.257 -2.980 -2.980 30 2HB LYS 3 2HB LYS 3 -14.124 -2.359 -2.359 31 1HG LYS 3 1HG LYS 3 -14.820 -4.547 -4.547 32 2HG LYS 3 2HG LYS 3 -14.914 -5.267 -5.267 33 1HD LYS 3 1HD LYS 3 -16.695 -3.619 -3.619 34 2HD LYS 3 2HD LYS 3 -16.625 -2.856 -2.856 35 1HE LYS 3 1HE LYS 3 -17.409 -5.819 -5.819 36 2HE LYS 3 2HE LYS 3 -18.559 -4.491 -4.491 37 1HZ LYS 3 1HZ LYS 3 -17.820 -4.068 -4.068 38 2HZ LYS 3 2HZ LYS 3 -18.343 -5.608 -5.608 39 H CYS 4 H CYS 4 -10.452 -3.380 -3.380 40 HA CYS 4 HA CYS 4 -8.440 -2.265 -2.265 41 1HB CYS 4 1HB CYS 4 -8.503 0.105 0.105 42 2HB CYS 4 2HB CYS 4 -9.675 -0.519 -0.519 43 H ILE 5 H ILE 5 -6.931 -0.729 -0.729 44 HA ILE 5 HA ILE 5 -6.801 -1.427 -1.427 45 HB ILE 5 HB ILE 5 -4.668 -0.413 -0.413 46 1HG1 ILE 5 1HG1 ILE 5 -5.490 -2.865 -2.865 47 2HG1 ILE 5 2HG1 ILE 5 -3.782 -2.482 -2.482 48 1HG2 ILE 5 2HG2 ILE 5 -4.143 0.378 0.378 49 2HG2 ILE 5 3HG2 ILE 5 -4.318 -1.258 -1.258 50 3HG2 ILE 5 1HG2 ILE 5 -3.009 -0.893 -0.893 51 1HD1 ILE 5 2HD1 ILE 5 -5.329 -3.775 -3.775 52 2HD1 ILE 5 3HD1 ILE 5 -4.288 -4.603 -4.603 53 3HD1 ILE 5 1HD1 ILE 5 -3.554 -3.468 -3.468 54 H ALA 6 H ALA 6 -7.628 0.239 0.239 55 HA ALA 6 HA ALA 6 -7.453 3.149 3.149 56 1HB ALA 6 2HB ALA 6 -9.748 2.397 2.397 57 2HB ALA 6 3HB ALA 6 -9.407 1.949 1.949 58 3HB ALA 6 1HB ALA 6 -9.314 3.656 3.656 59 H LYS 7 H LYS 7 -5.233 2.737 2.737 60 HA LYS 7 HA LYS 7 -4.339 4.045 4.045 61 1HB LYS 7 1HB LYS 7 -4.799 1.761 1.761 62 2HB LYS 7 2HB LYS 7 -3.867 0.999 0.999 63 1HG LYS 7 1HG LYS 7 -1.769 2.090 2.090 64 2HG LYS 7 2HG LYS 7 -2.708 2.860 2.860 65 1HD LYS 7 1HD LYS 7 -3.331 0.636 0.636 66 2HD LYS 7 2HD LYS 7 -2.593 -0.199 -0.199 67 1HE LYS 7 1HE LYS 7 -0.313 0.734 0.734 68 2HE LYS 7 2HE LYS 7 -1.049 1.534 1.534 69 1HZ LYS 7 1HZ LYS 7 -1.706 -0.616 -0.616 70 2HZ LYS 7 2HZ LYS 7 -0.091 -0.574 -0.574 71 H ASP 8 H ASP 8 -2.632 5.261 5.261 72 HA ASP 8 HA ASP 8 -1.011 4.612 4.612 73 1HB ASP 8 1HB ASP 8 -0.725 6.579 6.579 74 2HB ASP 8 2HB ASP 8 0.256 6.510 6.510 75 HD2 ASP 8 HD2 ASP 8 -3.267 8.350 8.350 76 H TYR 9 H TYR 9 0.613 3.135 3.135 77 HA TYR 9 HA TYR 9 2.382 2.017 2.017 78 1HB TYR 9 2HB TYR 9 2.346 2.605 2.605 79 2HB TYR 9 1HB TYR 9 3.617 1.809 1.809 80 HD1 TYR 9 HD2 TYR 9 5.278 3.084 3.084 81 HD2 TYR 9 HD1 TYR 9 2.268 5.107 5.107 82 HE1 TYR 9 HE2 TYR 9 6.584 5.157 5.157 83 HE2 TYR 9 HE1 TYR 9 3.534 7.164 7.164 84 HH TYR 9 HH TYR 9 5.453 8.124 8.124 85 H GLY 10 H GLY 10 -0.199 1.108 1.108 86 1HA GLY 10 1HA GLY 10 -0.817 -0.668 -0.668 87 2HA GLY 10 2HA GLY 10 -1.933 -0.294 -0.294 88 H ARG 11 H ARG 11 -0.191 -2.538 -2.538 89 HA ARG 11 HA ARG 11 1.098 -4.075 -4.075 90 1HB ARG 11 1HB ARG 11 -0.971 -5.303 -5.303 91 2HB ARG 11 2HB ARG 11 0.486 -6.109 -6.109 92 1HG ARG 11 1HG ARG 11 0.376 -3.577 -3.577 93 2HG ARG 11 2HG ARG 11 0.675 -5.219 -5.219 94 1HD ARG 11 1HD ARG 11 2.832 -5.292 -5.292 95 2HD ARG 11 2HD ARG 11 2.539 -3.623 -3.623 96 1HH1 ARG 11 2HH2 ARG 11 4.845 -3.610 -3.610 97 2HH1 ARG 11 1HH2 ARG 11 6.010 -2.926 -2.926 98 1HH2 ARG 11 1HH1 ARG 11 3.704 -3.080 -3.080 99 2HH2 ARG 11 2HH1 ARG 11 5.402 -2.646 -2.646 100 H CYS 12 H CYS 12 0.398 -3.837 -3.837 101 HA CYS 12 HA CYS 12 -1.822 -5.052 -5.052 102 1HB CYS 12 2HB CYS 12 -1.162 -3.890 -3.890 103 2HB CYS 12 1HB CYS 12 -1.049 -2.861 -2.861 104 H LYS 13 H LYS 13 -1.489 -6.005 -6.005 105 HA LYS 13 HA LYS 13 0.688 -8.073 -8.073 106 1HB LYS 13 1HB LYS 13 -1.080 -9.058 -9.058 107 2HB LYS 13 2HB LYS 13 -2.237 -9.065 -9.065 108 1HG LYS 13 1HG LYS 13 0.482 -10.478 -10.478 109 2HG LYS 13 2HG LYS 13 -0.713 -11.184 -11.184 110 1HD LYS 13 1HD LYS 13 -2.384 -11.390 -11.390 111 2HD LYS 13 2HD LYS 13 -1.335 -10.551 -10.551 112 1HE LYS 13 1HE LYS 13 0.397 -12.400 -12.400 113 2HE LYS 13 2HE LYS 13 -0.644 -13.248 -13.248 114 1HZ LYS 13 1HZ LYS 13 -1.391 -12.597 -12.597 115 2HZ LYS 13 2HZ LYS 13 -2.336 -13.400 -13.400 116 H TRP 14 H TRP 14 1.144 -8.380 -8.380 117 HA TRP 14 HA TRP 14 -0.455 -7.193 -7.193 118 1HB TRP 14 1HB TRP 14 2.313 -8.522 -8.522 119 2HB TRP 14 2HB TRP 14 1.475 -8.314 -8.314 120 HD1 TRP 14 HD1 TRP 14 0.541 -5.037 -5.037 121 HE1 TRP 14 HE1 TRP 14 2.125 -3.141 -3.141 122 HE3 TRP 14 HE3 TRP 14 4.432 -8.074 -8.074 123 HZ2 TRP 14 HZ2 TRP 14 4.784 -3.103 -3.103 124 HZ3 TRP 14 HZ3 TRP 14 6.514 -7.019 -7.019 125 HH2 TRP 14 HH2 TRP 14 6.689 -4.574 -4.574 126 H GLY 15 H GLY 15 -2.081 -8.295 -8.295 127 1HA GLY 15 1HA GLY 15 -3.269 -10.268 -10.268 128 2HA GLY 15 2HA GLY 15 -2.150 -11.358 -11.358 129 H GLY 16 H GLY 16 -3.646 -8.591 -8.591 130 1HA GLY 16 1HA GLY 16 -5.643 -10.312 -10.312 131 2HA GLY 16 2HA GLY 16 -4.406 -9.317 -9.317 132 H THR 17 H THR 17 -5.855 -8.190 -8.190 133 HA THR 17 HA THR 17 -7.922 -6.412 -6.412 134 HB THR 17 HB THR 17 -6.420 -5.061 -5.061 135 HG1 THR 17 HG1 THR 17 -6.249 -7.303 -7.303 136 1HG2 THR 17 2HG2 THR 17 -8.453 -4.240 -4.240 137 2HG2 THR 17 3HG2 THR 17 -9.382 -5.664 -5.664 138 3HG2 THR 17 1HG2 THR 17 -8.581 -4.661 -4.661 139 HA PRO 18 HA PRO 18 -4.977 -3.332 -3.332 140 1HB PRO 18 1HB PRO 18 -6.739 -1.315 -1.315 141 2HB PRO 18 2HB PRO 18 -6.929 -2.894 -2.894 142 1HG PRO 18 2HG PRO 18 -8.226 -1.960 -1.960 143 2HG PRO 18 1HG PRO 18 -9.164 -2.389 -2.389 144 1HD PRO 18 1HD PRO 18 -8.777 -4.315 -4.315 145 2HD PRO 18 2HD PRO 18 -8.398 -4.754 -4.754 146 H CYS 19 H CYS 19 -4.968 -0.704 -0.704 147 HA CYS 19 HA CYS 19 -4.950 -0.314 -0.314 148 1HB CYS 19 1HB CYS 19 -3.418 1.450 1.450 149 2HB CYS 19 2HB CYS 19 -3.416 1.554 1.554 150 H CYS 20 H CYS 20 -5.903 1.639 1.639 151 HA CYS 20 HA CYS 20 -8.235 2.433 2.433 152 1HB CYS 20 1HB CYS 20 -8.343 1.638 1.638 153 2HB CYS 20 2HB CYS 20 -8.448 3.357 3.357 154 H ARG 21 H ARG 21 -6.092 4.039 4.039 155 HA ARG 21 HA ARG 21 -6.143 6.696 6.696 156 1HB ARG 21 1HB ARG 21 -6.548 7.894 7.894 157 2HB ARG 21 2HB ARG 21 -7.922 7.032 7.032 158 1HG ARG 21 1HG ARG 21 -7.806 5.298 5.298 159 2HG ARG 21 2HG ARG 21 -6.232 5.845 5.845 160 1HD ARG 21 1HD ARG 21 -7.289 8.101 8.101 161 2HD ARG 21 2HD ARG 21 -8.849 7.474 7.474 162 1HH1 ARG 21 2HH2 ARG 21 -5.675 7.369 7.369 163 2HH1 ARG 21 1HH2 ARG 21 -5.352 6.879 6.879 164 1HH2 ARG 21 1HH1 ARG 21 -8.533 5.653 5.653 165 2HH2 ARG 21 2HH1 ARG 21 -6.862 5.973 5.973 166 H GLY 22 H GLY 22 -4.120 6.107 6.107 167 1HA GLY 22 1HA GLY 22 -1.689 6.926 6.926 168 2HA GLY 22 2HA GLY 22 -1.823 6.270 6.270 169 H ARG 23 H ARG 23 -0.665 5.547 5.547 170 HA ARG 23 HA ARG 23 -0.931 2.533 2.533 171 1HB ARG 23 1HB ARG 23 -1.803 2.207 2.207 172 2HB ARG 23 2HB ARG 23 -2.777 3.402 3.402 173 1HG ARG 23 1HG ARG 23 -1.244 5.179 5.179 174 2HG ARG 23 2HG ARG 23 -0.824 3.806 3.806 175 1HD ARG 23 1HD ARG 23 -3.224 3.461 3.461 176 2HD ARG 23 2HD ARG 23 -3.741 4.672 4.672 177 1HH1 ARG 23 2HH2 ARG 23 -5.260 5.110 5.110 178 2HH1 ARG 23 1HH2 ARG 23 -5.712 6.424 6.424 179 1HH2 ARG 23 1HH1 ARG 23 -2.437 7.267 7.267 180 2HH2 ARG 23 2HH1 ARG 23 -4.219 7.562 7.562 181 H GLY 24 H GLY 24 0.035 1.354 1.354 182 1HA GLY 24 1HA GLY 24 2.088 0.797 0.797 183 2HA GLY 24 2HA GLY 24 3.036 1.945 1.945 184 H CYS 25 H CYS 25 2.386 -0.912 -0.912 185 HA CYS 25 HA CYS 25 2.572 -1.754 -1.754 186 1HB CYS 25 1HB CYS 25 0.376 -2.456 -2.456 187 2HB CYS 25 2HB CYS 25 1.113 -3.297 -3.297 188 H ILE 26 H ILE 26 4.933 -1.441 -1.441 189 HA ILE 26 HA ILE 26 6.380 -3.834 -3.834 190 HB ILE 26 HB ILE 26 7.619 -1.555 -1.555 191 1HG1 ILE 26 1HG1 ILE 26 6.849 -0.488 -0.488 192 2HG1 ILE 26 2HG1 ILE 26 8.579 -0.676 -0.676 193 1HG2 ILE 26 3HG2 ILE 26 8.930 -3.925 -3.925 194 2HG2 ILE 26 1HG2 ILE 26 9.842 -2.413 -2.413 195 3HG2 ILE 26 2HG2 ILE 26 9.068 -3.335 -3.335 196 1HD1 ILE 26 1HD1 ILE 26 8.203 -2.676 -2.676 197 2HD1 ILE 26 2HD1 ILE 26 6.445 -2.395 -2.395 198 3HD1 ILE 26 3HD1 ILE 26 7.486 -1.157 -1.157 199 H CYS 27 H CYS 27 7.501 -5.182 -5.182 200 HA CYS 27 HA CYS 27 6.504 -5.554 -5.554 201 1HB CYS 27 1HB CYS 27 7.715 -8.181 -8.181 202 2HB CYS 27 2HB CYS 27 6.839 -7.675 -7.675 203 H SER 28 H SER 28 8.284 -6.513 -6.513 204 HA SER 28 HA SER 28 10.044 -7.052 -7.052 205 1HB SER 28 1HB SER 28 9.858 -8.996 -8.996 206 2HB SER 28 2HB SER 28 9.892 -8.398 -8.398 207 HG SER 28 HG SER 28 11.626 -9.695 -9.695 208 H ILE 29 H ILE 29 12.344 -7.549 -7.549 209 HA ILE 29 HA ILE 29 14.456 -7.001 -7.001 210 HB ILE 29 HB ILE 29 13.880 -4.026 -4.026 211 1HG1 ILE 29 1HG1 ILE 29 15.968 -4.762 -4.762 212 2HG1 ILE 29 2HG1 ILE 29 14.995 -6.227 -6.227 213 1HG2 ILE 29 3HG2 ILE 29 15.535 -4.382 -4.382 214 2HG2 ILE 29 1HG2 ILE 29 16.497 -5.459 -5.459 215 3HG2 ILE 29 2HG2 ILE 29 16.329 -3.731 -3.731 216 1HD1 ILE 29 1HD1 ILE 29 13.917 -3.403 -3.403 217 2HD1 ILE 29 2HD1 ILE 29 14.424 -4.627 -4.627 218 3HD1 ILE 29 3HD1 ILE 29 13.012 -4.929 -4.929 219 H MET 30 H MET 30 12.859 -8.021 -8.021 220 HA MET 30 HA MET 30 12.671 -8.097 -8.097 221 1HB MET 30 1HB MET 30 10.930 -5.672 -5.672 222 2HB MET 30 2HB MET 30 10.152 -6.913 -6.913 223 1HG MET 30 1HG MET 30 11.006 -5.331 -5.331 224 2HG MET 30 2HG MET 30 11.812 -6.883 -6.883 225 1HE MET 30 1HE MET 30 12.962 -4.181 -4.181 226 2HE MET 30 3HE MET 30 13.790 -5.762 -5.762 227 3HE MET 30 2HE MET 30 14.703 -4.325 -4.325 228 H GLY 31 H GLY 31 10.366 -7.556 -7.556 229 1HA GLY 31 1HA GLY 31 8.699 -8.652 -8.652 230 2HA GLY 31 2HA GLY 31 9.405 -10.100 -10.100 231 H THR 32 H THR 32 7.925 -7.644 -7.644 232 HA THR 32 HA THR 32 5.671 -9.430 -9.430 233 HB THR 32 HB THR 32 4.438 -8.126 -8.126 234 HG1 THR 32 HG1 THR 32 5.111 -6.126 -6.126 235 1HG2 THR 32 2HG2 THR 32 6.087 -9.496 -9.496 236 2HG2 THR 32 3HG2 THR 32 7.189 -8.101 -8.101 237 3HG2 THR 32 1HG2 THR 32 5.623 -8.018 -8.018 238 H ASN 33 H ASN 33 4.726 -9.188 -9.188 239 HA ASN 33 HA ASN 33 6.115 -7.918 -7.918 240 1HB ASN 33 2HB ASN 33 5.937 -9.513 -9.513 241 2HB ASN 33 1HB ASN 33 6.770 -9.907 -9.907 242 1HD2 ASN 33 1HD2 ASN 33 3.532 -12.231 -12.231 243 2HD2 ASN 33 2HD2 ASN 33 4.077 -10.742 -10.742 244 H CYS 34 H CYS 34 4.833 -6.554 -6.554 245 HA CYS 34 HA CYS 34 5.186 -4.669 -4.669 246 1HB CYS 34 1HB CYS 34 2.920 -5.880 -5.880 247 2HB CYS 34 2HB CYS 34 3.320 -4.280 -4.280 248 H GLU 35 H GLU 35 3.830 -2.940 -2.940 249 HA GLU 35 HA GLU 35 2.019 -1.940 -1.940 250 1HB GLU 35 1HB GLU 35 4.810 -0.650 -0.650 251 2HB GLU 35 2HB GLU 35 3.548 0.156 0.156 252 1HG GLU 35 1HG GLU 35 3.587 -1.681 -1.681 253 2HG GLU 35 2HG GLU 35 4.925 -2.445 -2.445 254 HE1 GLU 35 HE2 GLU 35 7.280 0.051 0.051 255 H CYS 36 H CYS 36 0.848 -0.049 -0.049 256 HA CYS 36 HA CYS 36 0.762 0.330 0.330 257 1HB CYS 36 1HB CYS 36 -1.273 0.857 0.857 258 2HB CYS 36 2HB CYS 36 -1.409 1.627 1.627 259 H LYS 37 H LYS 37 2.686 1.609 1.609 260 HA LYS 37 HA LYS 37 3.564 3.468 3.468 261 1HB LYS 37 1HB LYS 37 4.083 3.214 3.214 262 2HB LYS 37 2HB LYS 37 4.659 4.667 4.667 263 1HG LYS 37 1HG LYS 37 6.487 3.185 3.185 264 2HG LYS 37 2HG LYS 37 5.936 3.380 3.380 265 1HD LYS 37 1HD LYS 37 4.753 1.121 1.121 266 2HD LYS 37 2HD LYS 37 5.285 0.963 0.963 267 1HE LYS 37 1HE LYS 37 6.753 -0.393 -0.393 268 2HE LYS 37 2HE LYS 37 7.713 0.979 0.979 269 1HZ LYS 37 1HZ LYS 37 8.100 0.532 0.532 270 2HZ LYS 37 2HZ LYS 37 7.396 2.001 2.001 271 HA PRO 38 HA PRO 38 1.051 6.676 6.676 272 1HB PRO 38 1HB PRO 38 2.574 8.967 8.967 273 2HB PRO 38 2HB PRO 38 2.425 7.497 7.497 274 1HG PRO 38 1HG PRO 38 4.607 8.134 8.134 275 2HG PRO 38 2HG PRO 38 4.832 7.622 7.622 276 1HD PRO 38 1HD PRO 38 4.948 5.781 5.781 277 2HD PRO 38 2HD PRO 38 4.079 5.338 5.338 278 H ARG 39 H ARG 39 3.302 8.832 8.832 279 HA ARG 39 HA ARG 39 2.871 10.504 10.504 280 1HB ARG 39 1HB ARG 39 2.823 9.739 9.739 281 2HB ARG 39 2HB ARG 39 3.735 8.616 8.616 282 1HG ARG 39 1HG ARG 39 1.613 7.056 7.056 283 2HG ARG 39 2HG ARG 39 0.948 8.188 8.188 284 1HD ARG 39 1HD ARG 39 3.310 7.804 7.804 285 2HD ARG 39 2HD ARG 39 3.427 6.396 6.396 286 1HH1 ARG 39 2HH2 ARG 39 2.100 8.615 8.615 287 2HH1 ARG 39 1HH2 ARG 39 1.150 8.203 8.203 288 1HH2 ARG 39 1HH1 ARG 39 0.542 4.967 4.967 289 2HH2 ARG 39 2HH1 ARG 39 0.334 6.287 6.287 290 H LEU 40 H LEU 40 1.705 12.067 12.067 291 HA LEU 40 HA LEU 40 -1.276 11.933 11.933 292 1HB LEU 40 1HB LEU 40 -0.720 12.988 12.988 293 2HB LEU 40 2HB LEU 40 0.072 14.320 14.320 294 HG LEU 40 HG LEU 40 -2.753 13.565 13.565 295 1HD1 LEU 40 3HD2 LEU 40 -2.994 13.440 13.440 296 2HD1 LEU 40 1HD2 LEU 40 -2.307 15.074 15.074 297 3HD1 LEU 40 2HD2 LEU 40 -3.869 14.837 14.837 298 1HD2 LEU 40 3HD1 LEU 40 -1.615 15.491 15.491 299 2HD2 LEU 40 1HD1 LEU 40 -3.060 16.026 16.026 300 3HD2 LEU 40 2HD1 LEU 40 -1.444 16.328 16.328 301 H ILE 41 H ILE 41 -1.522 12.120 12.120 302 HA ILE 41 HA ILE 41 -0.715 14.366 14.366 303 HB ILE 41 HB ILE 41 0.942 12.733 12.733 304 1HG1 ILE 41 1HG1 ILE 41 0.421 12.692 12.692 305 2HG1 ILE 41 2HG1 ILE 41 -1.206 13.258 13.258 306 1HG2 ILE 41 3HG2 ILE 41 -0.161 10.553 10.553 307 2HG2 ILE 41 1HG2 ILE 41 -1.317 10.822 10.822 308 3HG2 ILE 41 2HG2 ILE 41 0.417 10.647 10.647 309 1HD1 ILE 41 2HD1 ILE 41 1.392 14.802 14.802 310 2HD1 ILE 41 3HD1 ILE 41 0.364 15.095 15.095 311 3HD1 ILE 41 1HD1 ILE 41 -0.268 15.426 15.426 312 H MET 42 H MET 42 -2.642 14.437 14.437 313 HA MET 42 HA MET 42 -4.878 14.794 14.794 314 1HB MET 42 1HB MET 42 -6.508 15.099 15.099 315 2HB MET 42 2HB MET 42 -5.041 15.661 15.661 316 1HG MET 42 1HG MET 42 -4.998 13.649 13.649 317 2HG MET 42 2HG MET 42 -6.371 12.936 12.936 318 1HE MET 42 2HE MET 42 -6.563 13.180 13.180 319 2HE MET 42 1HE MET 42 -7.992 12.723 12.723 320 3HE MET 42 3HE MET 42 -8.133 13.995 13.995 321 H GLU 43 H GLU 43 -3.563 11.836 11.836 322 HA GLU 43 HA GLU 43 -5.849 10.189 10.189 323 1HB GLU 43 1HB GLU 43 -2.815 10.239 10.239 324 2HB GLU 43 2HB GLU 43 -3.810 8.917 8.917 325 1HG GLU 43 1HG GLU 43 -4.431 8.853 8.853 326 2HG GLU 43 2HG GLU 43 -3.083 9.947 9.947 327 HE2 GLU 43 HE2 GLU 43 -0.777 7.425 7.425 328 H GLY 44 H GLY 44 -5.290 12.341 12.341 329 1HA GLY 44 1HA GLY 44 -6.238 11.018 11.018 330 2HA GLY 44 2HA GLY 44 -5.519 12.614 12.614 331 H LEU 45 H LEU 45 -6.826 13.954 13.954 332 HA LEU 45 HA LEU 45 -9.785 13.710 13.710 333 1HB LEU 45 1HB LEU 45 -10.279 15.886 15.886 334 2HB LEU 45 2HB LEU 45 -9.244 15.149 15.149 335 HG LEU 45 HG LEU 45 -8.412 17.358 17.358 336 1HD1 LEU 45 3HD1 LEU 45 -10.017 18.140 18.140 337 2HD1 LEU 45 1HD1 LEU 45 -8.963 17.515 17.515 338 3HD1 LEU 45 2HD1 LEU 45 -8.413 18.852 18.852 339 1HD2 LEU 45 2HD2 LEU 45 -6.740 16.118 16.118 340 2HD2 LEU 45 3HD2 LEU 45 -6.359 16.081 16.081 341 3HD2 LEU 45 1HD2 LEU 45 -6.325 17.617 17.617 342 H GLY 46 H GLY 46 -9.846 13.061 13.061 343 1HA GLY 46 1HA GLY 46 -10.232 15.004 15.004 344 2HA GLY 46 2HA GLY 46 -8.604 14.347 14.347 345 H LEU 47 H LEU 47 -8.369 12.078 12.078 346 HA LEU 47 HA LEU 47 -10.666 10.751 10.751 347 1HB LEU 47 1HB LEU 47 -9.197 9.104 9.104 348 2HB LEU 47 2HB LEU 47 -8.587 10.699 10.699 349 HG LEU 47 HG LEU 47 -7.043 10.203 10.203 350 1HD1 LEU 47 1HD1 LEU 47 -7.664 7.340 7.340 351 2HD1 LEU 47 2HD1 LEU 47 -6.336 7.761 7.761 352 3HD1 LEU 47 3HD1 LEU 47 -8.007 7.962 7.962 353 1HD2 LEU 47 3HD2 LEU 47 -6.173 10.675 10.675 354 2HD2 LEU 47 1HD2 LEU 47 -5.254 9.361 9.361 355 3HD2 LEU 47 2HD2 LEU 47 -6.470 8.990 8.990 356 H ALA 48 H ALA 48 -9.006 10.321 10.321 357 HA ALA 48 HA ALA 48 -11.350 8.664 8.664 358 1HB ALA 48 3HB ALA 48 -8.492 7.510 7.510 359 2HB ALA 48 1HB ALA 48 -9.963 6.849 6.849 360 3HB ALA 48 2HB ALA 48 -9.797 6.846 6.846 361 HXT ALA 48 HO OH 49 -8.706 10.148 10.148 Start of MODEL 10 1 1H LYS 1 2H LYS 1 -7.366 -7.407 -7.407 2 2H LYS 1 3H LYS 1 -8.230 -8.162 -8.162 3 3H LYS 1 1H LYS 1 -6.613 -8.458 -8.458 4 HA LYS 1 HA LYS 1 -6.914 -9.490 -9.490 5 1HB LYS 1 1HB LYS 1 -8.657 -10.672 -10.672 6 2HB LYS 1 2HB LYS 1 -8.278 -11.535 -11.535 7 1HG LYS 1 1HG LYS 1 -5.806 -11.330 -11.330 8 2HG LYS 1 2HG LYS 1 -6.160 -10.564 -10.564 9 1HD LYS 1 1HD LYS 1 -7.065 -13.404 -13.404 10 2HD LYS 1 2HD LYS 1 -5.620 -13.033 -13.033 11 1HE LYS 1 1HE LYS 1 -7.044 -12.024 -12.024 12 2HE LYS 1 2HE LYS 1 -8.507 -12.424 -12.424 13 1HZ LYS 1 1HZ LYS 1 -7.974 -14.089 -14.089 14 2HZ LYS 1 2HZ LYS 1 -6.501 -14.368 -14.368 15 H LYS 2 H LYS 2 -8.215 -10.139 -10.139 16 HA LYS 2 HA LYS 2 -9.966 -10.365 -10.365 17 1HB LYS 2 1HB LYS 2 -11.352 -11.073 -11.073 18 2HB LYS 2 2HB LYS 2 -11.990 -9.440 -9.440 19 1HG LYS 2 1HG LYS 2 -12.926 -9.620 -9.620 20 2HG LYS 2 2HG LYS 2 -12.257 -11.248 -11.248 21 1HD LYS 2 1HD LYS 2 -13.699 -11.991 -11.991 22 2HD LYS 2 2HD LYS 2 -14.334 -10.358 -10.358 23 1HE LYS 2 1HE LYS 2 -16.006 -11.639 -11.639 24 2HE LYS 2 2HE LYS 2 -15.313 -10.549 -10.549 25 1HZ LYS 2 1HZ LYS 2 -13.966 -12.392 -12.392 26 2HZ LYS 2 2HZ LYS 2 -15.559 -12.748 -12.748 27 H LYS 3 H LYS 3 -10.906 -7.265 -7.265 28 HA LYS 3 HA LYS 3 -10.795 -5.950 -5.950 29 1HB LYS 3 1HB LYS 3 -13.156 -6.579 -6.579 30 2HB LYS 3 2HB LYS 3 -13.071 -5.640 -5.640 31 1HG LYS 3 1HG LYS 3 -14.273 -4.361 -4.361 32 2HG LYS 3 2HG LYS 3 -12.757 -3.526 -3.526 33 1HD LYS 3 1HD LYS 3 -11.807 -4.494 -4.494 34 2HD LYS 3 2HD LYS 3 -13.321 -5.363 -5.363 35 1HE LYS 3 1HE LYS 3 -14.563 -3.139 -3.139 36 2HE LYS 3 2HE LYS 3 -13.042 -2.280 -2.280 37 1HZ LYS 3 1HZ LYS 3 -13.586 -4.075 -4.075 38 2HZ LYS 3 2HZ LYS 3 -12.172 -3.301 -3.301 39 H CYS 4 H CYS 4 -8.806 -5.328 -5.328 40 HA CYS 4 HA CYS 4 -7.049 -3.782 -3.782 41 1HB CYS 4 1HB CYS 4 -7.562 -1.704 -1.704 42 2HB CYS 4 2HB CYS 4 -8.419 -2.787 -2.787 43 H ILE 5 H ILE 5 -6.865 -1.607 -1.607 44 HA ILE 5 HA ILE 5 -6.939 -2.285 -2.285 45 HB ILE 5 HB ILE 5 -5.016 -0.614 -0.614 46 1HG1 ILE 5 1HG1 ILE 5 -5.098 -3.127 -3.127 47 2HG1 ILE 5 2HG1 ILE 5 -3.555 -2.350 -2.350 48 1HG2 ILE 5 3HG2 ILE 5 -4.712 -1.509 -1.509 49 2HG2 ILE 5 1HG2 ILE 5 -3.398 -0.854 -0.854 50 3HG2 ILE 5 2HG2 ILE 5 -4.824 0.140 0.140 51 1HD1 ILE 5 3HD1 ILE 5 -4.956 -4.143 -4.143 52 2HD1 ILE 5 1HD1 ILE 5 -3.771 -4.685 -4.685 53 3HD1 ILE 5 2HD1 ILE 5 -3.254 -3.534 -3.534 54 H ALA 6 H ALA 6 -6.709 0.737 0.737 55 HA ALA 6 HA ALA 6 -7.355 2.915 2.915 56 1HB ALA 6 2HB ALA 6 -9.684 2.150 2.150 57 2HB ALA 6 3HB ALA 6 -9.603 1.945 1.945 58 3HB ALA 6 1HB ALA 6 -9.439 3.560 3.560 59 H LYS 7 H LYS 7 -5.098 2.665 2.665 60 HA LYS 7 HA LYS 7 -5.012 4.724 4.724 61 1HB LYS 7 1HB LYS 7 -3.599 3.502 3.502 62 2HB LYS 7 2HB LYS 7 -5.344 3.414 3.414 63 1HG LYS 7 1HG LYS 7 -5.383 1.109 1.109 64 2HG LYS 7 2HG LYS 7 -3.651 1.141 1.141 65 1HD LYS 7 1HD LYS 7 -3.089 1.350 1.350 66 2HD LYS 7 2HD LYS 7 -4.781 1.591 1.591 67 1HE LYS 7 1HE LYS 7 -4.285 -0.661 -0.661 68 2HE LYS 7 2HE LYS 7 -5.324 -0.772 -0.772 69 1HZ LYS 7 1HZ LYS 7 -3.360 -1.192 -1.192 70 2HZ LYS 7 2HZ LYS 7 -3.496 -2.293 -2.293 71 H ASP 8 H ASP 8 -3.167 5.859 5.859 72 HA ASP 8 HA ASP 8 -1.009 5.023 5.023 73 1HB ASP 8 1HB ASP 8 -1.474 7.292 7.292 74 2HB ASP 8 2HB ASP 8 -0.105 7.139 7.139 75 HD2 ASP 8 HD2 ASP 8 -1.705 9.560 9.560 76 H TYR 9 H TYR 9 0.826 3.953 3.953 77 HA TYR 9 HA TYR 9 2.470 2.939 2.939 78 1HB TYR 9 2HB TYR 9 1.732 3.819 3.819 79 2HB TYR 9 1HB TYR 9 3.230 3.112 3.112 80 HD1 TYR 9 HD1 TYR 9 1.303 6.261 6.261 81 HD2 TYR 9 HD2 TYR 9 4.999 4.525 4.525 82 HE1 TYR 9 HE1 TYR 9 2.297 8.475 8.475 83 HE2 TYR 9 HE2 TYR 9 6.004 6.761 6.761 84 HH TYR 9 HH TYR 9 4.154 9.657 9.657 85 H GLY 10 H GLY 10 0.114 1.798 1.798 86 1HA GLY 10 1HA GLY 10 -1.079 0.258 0.258 87 2HA GLY 10 2HA GLY 10 -1.859 0.475 0.475 88 H ARG 11 H ARG 11 -0.950 -1.898 -1.898 89 HA ARG 11 HA ARG 11 1.375 -3.207 -3.207 90 1HB ARG 11 1HB ARG 11 -0.494 -3.795 -3.795 91 2HB ARG 11 2HB ARG 11 0.431 -5.117 -5.117 92 1HG ARG 11 1HG ARG 11 1.608 -4.185 -4.185 93 2HG ARG 11 2HG ARG 11 2.559 -4.087 -4.087 94 1HD ARG 11 1HD ARG 11 1.983 -1.601 -1.601 95 2HD ARG 11 2HD ARG 11 1.056 -1.715 -1.715 96 1HH1 ARG 11 2HH2 ARG 11 2.878 0.273 0.273 97 2HH1 ARG 11 1HH2 ARG 11 4.395 0.965 0.965 98 1HH2 ARG 11 1HH1 ARG 11 5.142 -1.961 -1.961 99 2HH2 ARG 11 2HH1 ARG 11 5.595 -0.222 -0.222 100 H CYS 12 H CYS 12 0.219 -2.944 -2.944 101 HA CYS 12 HA CYS 12 -1.619 -4.549 -4.549 102 1HB CYS 12 2HB CYS 12 -0.657 -3.723 -3.723 103 2HB CYS 12 1HB CYS 12 -0.962 -2.530 -2.530 104 H LYS 13 H LYS 13 -1.247 -5.960 -5.960 105 HA LYS 13 HA LYS 13 1.148 -7.815 -7.815 106 1HB LYS 13 1HB LYS 13 -0.149 -9.790 -9.790 107 2HB LYS 13 2HB LYS 13 -0.836 -8.999 -8.999 108 1HG LYS 13 1HG LYS 13 -2.801 -8.220 -8.220 109 2HG LYS 13 2HG LYS 13 -2.033 -8.705 -8.705 110 1HD LYS 13 1HD LYS 13 -3.491 -10.459 -10.459 111 2HD LYS 13 2HD LYS 13 -1.947 -11.125 -11.125 112 1HE LYS 13 1HE LYS 13 -2.590 -10.693 -10.693 113 2HE LYS 13 2HE LYS 13 -4.121 -9.980 -9.980 114 1HZ LYS 13 1HZ LYS 13 -4.690 -12.111 -12.111 115 2HZ LYS 13 2HZ LYS 13 -3.276 -12.774 -12.774 116 H TRP 14 H TRP 14 1.547 -9.115 -9.115 117 HA TRP 14 HA TRP 14 1.208 -7.815 -7.815 118 1HB TRP 14 1HB TRP 14 3.700 -9.293 -9.293 119 2HB TRP 14 2HB TRP 14 3.363 -8.873 -8.873 120 HD1 TRP 14 HD1 TRP 14 2.386 -5.494 -5.494 121 HE1 TRP 14 HE1 TRP 14 4.408 -3.911 -3.911 122 HE3 TRP 14 HE3 TRP 14 6.099 -9.066 -9.066 123 HZ2 TRP 14 HZ2 TRP 14 7.234 -4.218 -4.218 124 HZ3 TRP 14 HZ3 TRP 14 8.448 -8.306 -8.306 125 HH2 TRP 14 HH2 TRP 14 9.006 -5.918 -5.918 126 H GLY 15 H GLY 15 -0.598 -8.918 -8.918 127 1HA GLY 15 1HA GLY 15 -0.837 -11.781 -11.781 128 2HA GLY 15 2HA GLY 15 -1.286 -11.536 -11.536 129 H GLY 16 H GLY 16 -2.619 -9.860 -9.860 130 1HA GLY 16 1HA GLY 16 -3.797 -8.082 -8.082 131 2HA GLY 16 2HA GLY 16 -4.857 -9.194 -9.194 132 H THR 17 H THR 17 -4.946 -7.078 -7.078 133 HA THR 17 HA THR 17 -7.585 -7.023 -7.023 134 HB THR 17 HB THR 17 -5.293 -6.561 -6.561 135 HG1 THR 17 HG1 THR 17 -7.003 -8.826 -8.826 136 1HG2 THR 17 3HG2 THR 17 -8.128 -6.531 -6.531 137 2HG2 THR 17 1HG2 THR 17 -6.804 -6.723 -6.723 138 3HG2 THR 17 2HG2 THR 17 -6.796 -5.344 -5.344 139 HA PRO 18 HA PRO 18 -4.919 -3.440 -3.440 140 1HB PRO 18 1HB PRO 18 -2.281 -3.738 -3.738 141 2HB PRO 18 2HB PRO 18 -2.426 -2.779 -2.779 142 1HG PRO 18 1HG PRO 18 -3.311 -4.203 -4.203 143 2HG PRO 18 2HG PRO 18 -3.681 -5.215 -5.215 144 1HD PRO 18 1HD PRO 18 -3.256 -5.715 -5.715 145 2HD PRO 18 2HD PRO 18 -3.980 -6.600 -6.600 146 H CYS 19 H CYS 19 -3.683 -1.769 -1.769 147 HA CYS 19 HA CYS 19 -5.324 -0.412 -0.412 148 1HB CYS 19 1HB CYS 19 -3.101 1.339 1.339 149 2HB CYS 19 2HB CYS 19 -4.174 1.811 1.811 150 H CYS 20 H CYS 20 -6.670 0.816 0.816 151 HA CYS 20 HA CYS 20 -8.108 0.444 0.444 152 1HB CYS 20 1HB CYS 20 -8.932 0.463 0.463 153 2HB CYS 20 2HB CYS 20 -9.778 1.774 1.774 154 H ARG 21 H ARG 21 -9.486 2.198 2.198 155 HA ARG 21 HA ARG 21 -9.438 4.092 4.092 156 1HB ARG 21 1HB ARG 21 -8.684 5.931 5.931 157 2HB ARG 21 2HB ARG 21 -9.917 6.124 6.124 158 1HG ARG 21 1HG ARG 21 -11.258 4.262 4.262 159 2HG ARG 21 2HG ARG 21 -10.036 4.334 4.334 160 1HD ARG 21 1HD ARG 21 -11.682 6.801 6.801 161 2HD ARG 21 2HD ARG 21 -12.136 5.749 5.749 162 1HH1 ARG 21 2HH2 ARG 21 -11.227 4.959 4.959 163 2HH1 ARG 21 1HH2 ARG 21 -10.369 5.476 5.476 164 1HH2 ARG 21 1HH1 ARG 21 -9.012 8.293 8.293 165 2HH2 ARG 21 2HH1 ARG 21 -9.202 7.233 7.233 166 H GLY 22 H GLY 22 -7.266 2.905 2.905 167 1HA GLY 22 1HA GLY 22 -5.185 3.356 3.356 168 2HA GLY 22 2HA GLY 22 -5.097 4.966 4.966 169 H ARG 23 H ARG 23 -3.086 2.718 2.718 170 HA ARG 23 HA ARG 23 -1.960 3.004 3.004 171 1HB ARG 23 1HB ARG 23 -1.616 0.733 0.733 172 2HB ARG 23 2HB ARG 23 -3.279 0.994 0.994 173 1HG ARG 23 1HG ARG 23 -1.507 -0.409 -0.409 174 2HG ARG 23 2HG ARG 23 -2.211 -1.211 -1.211 175 1HD ARG 23 1HD ARG 23 -3.808 -1.753 -1.753 176 2HD ARG 23 2HD ARG 23 -4.546 -0.355 -0.355 177 1HH1 ARG 23 2HH2 ARG 23 -6.180 -0.355 -0.355 178 2HH1 ARG 23 1HH2 ARG 23 -6.924 0.370 0.370 179 1HH2 ARG 23 1HH1 ARG 23 -3.876 1.005 1.005 180 2HH2 ARG 23 2HH1 ARG 23 -5.706 1.087 1.087 181 H GLY 24 H GLY 24 0.009 2.045 2.045 182 1HA GLY 24 1HA GLY 24 1.813 1.029 1.029 183 2HA GLY 24 2HA GLY 24 2.429 2.514 2.514 184 H CYS 25 H CYS 25 2.242 -0.403 -0.403 185 HA CYS 25 HA CYS 25 2.577 -0.645 -0.645 186 1HB CYS 25 1HB CYS 25 0.762 -2.165 -2.165 187 2HB CYS 25 2HB CYS 25 1.803 -2.940 -2.940 188 H ILE 26 H ILE 26 4.512 -0.892 -0.892 189 HA ILE 26 HA ILE 26 6.608 -2.494 -2.494 190 HB ILE 26 HB ILE 26 7.389 -0.477 -0.477 191 1HG1 ILE 26 1HG1 ILE 26 6.822 0.983 0.983 192 2HG1 ILE 26 2HG1 ILE 26 8.564 0.858 0.858 193 1HG2 ILE 26 3HG2 ILE 26 9.039 -2.439 -2.439 194 2HG2 ILE 26 1HG2 ILE 26 9.767 -1.021 -1.021 195 3HG2 ILE 26 2HG2 ILE 26 8.881 -2.251 -2.251 196 1HD1 ILE 26 3HD1 ILE 26 8.371 -0.759 -0.759 197 2HD1 ILE 26 1HD1 ILE 26 6.613 -0.469 -0.469 198 3HD1 ILE 26 2HD1 ILE 26 7.714 0.874 0.874 199 H CYS 27 H CYS 27 7.340 -4.026 -4.026 200 HA CYS 27 HA CYS 27 6.173 -4.663 -4.663 201 1HB CYS 27 1HB CYS 27 6.335 -6.750 -6.750 202 2HB CYS 27 2HB CYS 27 5.700 -6.972 -6.972 203 H SER 28 H SER 28 7.015 -6.872 -6.872 204 HA SER 28 HA SER 28 10.019 -6.776 -6.776 205 1HB SER 28 1HB SER 28 9.701 -7.624 -7.624 206 2HB SER 28 2HB SER 28 9.530 -5.993 -5.993 207 HG SER 28 HG SER 28 7.302 -6.199 -6.199 208 H ILE 29 H ILE 29 10.776 -8.355 -8.355 209 HA ILE 29 HA ILE 29 10.928 -10.376 -10.376 210 HB ILE 29 HB ILE 29 11.756 -11.134 -11.134 211 1HG1 ILE 29 1HG1 ILE 29 13.653 -9.801 -9.801 212 2HG1 ILE 29 2HG1 ILE 29 12.662 -8.790 -8.790 213 1HG2 ILE 29 3HG2 ILE 29 12.864 -12.087 -12.087 214 2HG2 ILE 29 1HG2 ILE 29 13.616 -12.450 -12.450 215 3HG2 ILE 29 2HG2 ILE 29 12.029 -13.099 -13.099 216 1HD1 ILE 29 3HD1 ILE 29 13.584 -9.769 -9.769 217 2HD1 ILE 29 1HD1 ILE 29 14.681 -10.797 -10.797 218 3HD1 ILE 29 2HD1 ILE 29 14.823 -9.021 -9.021 219 H MET 30 H MET 30 8.605 -10.328 -10.328 220 HA MET 30 HA MET 30 7.433 -13.040 -13.040 221 1HB MET 30 1HB MET 30 7.393 -12.774 -12.774 222 2HB MET 30 2HB MET 30 6.158 -11.586 -11.586 223 1HG MET 30 1HG MET 30 5.189 -13.777 -13.777 224 2HG MET 30 2HG MET 30 4.722 -13.378 -13.378 225 1HE MET 30 2HE MET 30 4.536 -16.348 -16.348 226 2HE MET 30 1HE MET 30 4.150 -15.926 -15.926 227 3HE MET 30 3HE MET 30 5.254 -17.288 -17.288 228 H GLY 31 H GLY 31 6.355 -9.673 -9.673 229 1HA GLY 31 1HA GLY 31 4.586 -8.485 -8.485 230 2HA GLY 31 2HA GLY 31 4.114 -10.000 -10.000 231 H THR 32 H THR 32 4.540 -8.831 -8.831 232 HA THR 32 HA THR 32 1.737 -9.519 -9.519 233 HB THR 32 HB THR 32 4.099 -11.150 -11.150 234 HG1 THR 32 HG1 THR 32 3.233 -11.756 -11.756 235 1HG2 THR 32 2HG2 THR 32 1.149 -11.396 -11.396 236 2HG2 THR 32 3HG2 THR 32 2.471 -12.516 -12.516 237 3HG2 THR 32 1HG2 THR 32 2.502 -10.846 -10.846 238 H ASN 33 H ASN 33 4.625 -9.050 -9.050 239 HA ASN 33 HA ASN 33 3.781 -7.162 -7.162 240 1HB ASN 33 2HB ASN 33 6.240 -8.682 -8.682 241 2HB ASN 33 1HB ASN 33 6.657 -7.376 -7.376 242 1HD2 ASN 33 1HD2 ASN 33 5.459 -10.683 -10.683 243 2HD2 ASN 33 2HD2 ASN 33 5.572 -10.585 -10.585 244 H CYS 34 H CYS 34 3.658 -6.513 -6.513 245 HA CYS 34 HA CYS 34 5.515 -4.631 -4.631 246 1HB CYS 34 1HB CYS 34 3.615 -6.083 -6.083 247 2HB CYS 34 2HB CYS 34 2.549 -4.804 -4.804 248 H GLU 35 H GLU 35 3.873 -2.819 -2.819 249 HA GLU 35 HA GLU 35 2.382 -1.071 -1.071 250 1HB GLU 35 1HB GLU 35 3.680 0.999 0.999 251 2HB GLU 35 2HB GLU 35 4.316 -0.375 -0.375 252 1HG GLU 35 1HG GLU 35 6.270 0.665 0.665 253 2HG GLU 35 2HG GLU 35 6.149 -0.532 -0.532 254 HE2 GLU 35 HE2 GLU 35 6.068 1.814 1.814 255 H CYS 36 H CYS 36 1.498 0.824 0.824 256 HA CYS 36 HA CYS 36 1.706 0.709 0.709 257 1HB CYS 36 1HB CYS 36 -0.578 1.635 1.635 258 2HB CYS 36 2HB CYS 36 -0.450 2.140 2.140 259 H LYS 37 H LYS 37 3.525 2.177 2.177 260 HA LYS 37 HA LYS 37 4.121 4.172 4.172 261 1HB LYS 37 1HB LYS 37 5.582 3.151 3.151 262 2HB LYS 37 2HB LYS 37 4.900 4.320 4.320 263 1HG LYS 37 1HG LYS 37 5.894 6.187 6.187 264 2HG LYS 37 2HG LYS 37 6.500 5.034 5.034 265 1HD LYS 37 1HD LYS 37 7.345 5.055 5.055 266 2HD LYS 37 2HD LYS 37 8.190 5.929 5.929 267 1HE LYS 37 1HE LYS 37 8.678 3.763 3.763 268 2HE LYS 37 2HE LYS 37 7.842 2.853 2.853 269 1HZ LYS 37 1HZ LYS 37 10.186 2.876 2.876 270 2HZ LYS 37 2HZ LYS 37 9.435 3.670 3.670 271 HA PRO 38 HA PRO 38 1.006 7.051 7.051 272 1HB PRO 38 1HB PRO 38 2.252 9.643 9.643 273 2HB PRO 38 2HB PRO 38 1.836 8.422 8.422 274 1HG PRO 38 1HG PRO 38 4.481 8.737 8.737 275 2HG PRO 38 2HG PRO 38 4.240 8.542 8.542 276 1HD PRO 38 1HD PRO 38 4.917 6.377 6.377 277 2HD PRO 38 2HD PRO 38 3.547 6.168 6.168 278 H ARG 39 H ARG 39 -0.409 8.086 8.086 279 HA ARG 39 HA ARG 39 0.386 9.330 9.330 280 1HB ARG 39 1HB ARG 39 -2.040 7.576 7.576 281 2HB ARG 39 2HB ARG 39 -1.880 8.442 8.442 282 1HG ARG 39 1HG ARG 39 0.369 7.167 7.167 283 2HG ARG 39 2HG ARG 39 -0.090 6.170 6.170 284 1HD ARG 39 1HD ARG 39 -0.787 4.955 4.955 285 2HD ARG 39 2HD ARG 39 -2.287 5.566 5.566 286 1HH1 ARG 39 2HH2 ARG 39 -3.794 6.750 6.750 287 2HH1 ARG 39 1HH2 ARG 39 -4.677 7.559 7.559 288 1HH2 ARG 39 1HH1 ARG 39 -1.974 7.401 7.401 289 2HH2 ARG 39 2HH1 ARG 39 -3.719 7.899 7.899 290 H LEU 40 H LEU 40 -1.609 10.436 10.436 291 HA LEU 40 HA LEU 40 -2.125 12.870 12.870 292 1HB LEU 40 1HB LEU 40 -0.693 13.197 13.197 293 2HB LEU 40 2HB LEU 40 -1.888 12.586 12.586 294 HG LEU 40 HG LEU 40 -3.412 14.382 14.382 295 1HD1 LEU 40 1HD2 LEU 40 -1.401 15.569 15.569 296 2HD1 LEU 40 2HD2 LEU 40 -2.824 16.431 16.431 297 3HD1 LEU 40 3HD2 LEU 40 -3.042 14.990 14.990 298 1HD2 LEU 40 2HD1 LEU 40 -1.542 14.659 14.659 299 2HD2 LEU 40 3HD1 LEU 40 -1.969 16.248 16.248 300 3HD2 LEU 40 1HD1 LEU 40 -0.509 15.360 15.360 301 H ILE 41 H ILE 41 -3.640 11.425 11.425 302 HA ILE 41 HA ILE 41 -6.478 12.288 12.288 303 HB ILE 41 HB ILE 41 -7.425 11.303 11.303 304 1HG1 ILE 41 1HG1 ILE 41 -4.561 10.593 10.593 305 2HG1 ILE 41 2HG1 ILE 41 -5.670 9.420 9.420 306 1HG2 ILE 41 1HG2 ILE 41 -6.661 13.674 13.674 307 2HG2 ILE 41 2HG2 ILE 41 -5.070 13.181 13.181 308 3HG2 ILE 41 3HG2 ILE 41 -6.537 12.947 12.947 309 1HD1 ILE 41 2HD1 ILE 41 -7.320 9.813 9.813 310 2HD1 ILE 41 3HD1 ILE 41 -6.178 10.961 10.961 311 3HD1 ILE 41 1HD1 ILE 41 -5.734 9.248 9.248 312 H MET 42 H MET 42 -5.013 10.365 10.365 313 HA MET 42 HA MET 42 -7.476 9.023 9.023 314 1HB MET 42 1HB MET 42 -6.778 6.738 6.738 315 2HB MET 42 2HB MET 42 -6.746 7.202 7.202 316 1HG MET 42 1HG MET 42 -4.315 7.209 7.209 317 2HG MET 42 2HG MET 42 -4.147 7.192 7.192 318 1HE MET 42 2HE MET 42 -5.549 5.324 5.324 319 2HE MET 42 1HE MET 42 -5.102 3.637 3.637 320 3HE MET 42 3HE MET 42 -3.823 4.859 4.859 321 H GLU 43 H GLU 43 -5.535 11.210 11.210 322 HA GLU 43 HA GLU 43 -4.565 10.079 10.079 323 1HB GLU 43 1HB GLU 43 -2.973 10.735 10.735 324 2HB GLU 43 2HB GLU 43 -3.853 12.196 12.196 325 1HG GLU 43 1HG GLU 43 -3.646 13.094 13.094 326 2HG GLU 43 2HG GLU 43 -2.765 11.788 11.788 327 HE2 GLU 43 HE2 GLU 43 0.341 12.479 12.479 328 H GLY 44 H GLY 44 -5.340 13.011 13.011 329 1HA GLY 44 1HA GLY 44 -7.611 13.298 13.298 330 2HA GLY 44 2HA GLY 44 -6.776 14.665 14.665 331 H LEU 45 H LEU 45 -8.689 11.933 11.933 332 HA LEU 45 HA LEU 45 -10.229 11.726 11.726 333 1HB LEU 45 1HB LEU 45 -12.369 12.642 12.642 334 2HB LEU 45 2HB LEU 45 -11.717 12.069 12.069 335 HG LEU 45 HG LEU 45 -11.467 15.069 15.069 336 1HD1 LEU 45 2HD1 LEU 45 -13.807 14.582 14.582 337 2HD1 LEU 45 3HD1 LEU 45 -14.132 13.764 13.764 338 3HD1 LEU 45 1HD1 LEU 45 -13.785 15.512 15.512 339 1HD2 LEU 45 2HD2 LEU 45 -10.540 14.152 14.152 340 2HD2 LEU 45 3HD2 LEU 45 -11.875 15.277 15.277 341 3HD2 LEU 45 1HD2 LEU 45 -12.146 13.523 13.523 342 H GLY 46 H GLY 46 -8.355 12.691 12.691 343 1HA GLY 46 1HA GLY 46 -8.525 13.326 13.326 344 2HA GLY 46 2HA GLY 46 -9.648 14.598 14.598 345 H LEU 47 H LEU 47 -8.784 16.196 16.196 346 HA LEU 47 HA LEU 47 -7.376 17.961 17.961 347 1HB LEU 47 1HB LEU 47 -4.971 16.236 16.236 348 2HB LEU 47 2HB LEU 47 -4.875 17.840 17.840 349 HG LEU 47 HG LEU 47 -6.251 15.478 15.478 350 1HD1 LEU 47 2HD1 LEU 47 -3.389 16.564 16.564 351 2HD1 LEU 47 3HD1 LEU 47 -4.189 15.346 15.346 352 3HD1 LEU 47 1HD1 LEU 47 -3.845 14.978 14.978 353 1HD2 LEU 47 1HD2 LEU 47 -5.416 18.251 18.251 354 2HD2 LEU 47 2HD2 LEU 47 -7.084 17.667 17.667 355 3HD2 LEU 47 3HD2 LEU 47 -6.044 16.902 16.902 356 H ALA 48 H ALA 48 -8.716 18.409 18.409 357 HA ALA 48 HA ALA 48 -7.310 19.100 19.100 358 1HB ALA 48 2HB ALA 48 -9.640 18.240 18.240 359 2HB ALA 48 3HB ALA 48 -10.224 19.652 19.652 360 3HB ALA 48 1HB ALA 48 -9.552 19.859 19.859 361 HXT ALA 48 HO OH 49 -6.286 22.267 22.267 Start of MODEL 11 1 1H LYS 1 3H LYS 1 -9.507 -8.224 -8.224 2 2H LYS 1 1H LYS 1 -8.502 -8.822 -8.822 3 3H LYS 1 2H LYS 1 -7.878 -7.981 -7.981 4 HA LYS 1 HA LYS 1 -8.972 -5.940 -5.940 5 1HB LYS 1 1HB LYS 1 -7.266 -7.259 -7.259 6 2HB LYS 1 2HB LYS 1 -7.681 -5.562 -5.562 7 1HG LYS 1 1HG LYS 1 -6.029 -6.967 -6.967 8 2HG LYS 1 2HG LYS 1 -5.361 -6.133 -6.133 9 1HD LYS 1 1HD LYS 1 -6.484 -3.969 -3.969 10 2HD LYS 1 2HD LYS 1 -7.063 -4.809 -4.809 11 1HE LYS 1 1HE LYS 1 -4.665 -5.312 -5.312 12 2HE LYS 1 2HE LYS 1 -4.078 -4.485 -4.485 13 1HZ LYS 1 1HZ LYS 1 -5.068 -2.450 -2.450 14 2HZ LYS 1 2HZ LYS 1 -4.032 -3.045 -3.045 15 H LYS 2 H LYS 2 -11.121 -5.877 -5.877 16 HA LYS 2 HA LYS 2 -12.434 -7.279 -7.279 17 1HB LYS 2 1HB LYS 2 -13.388 -7.518 -7.518 18 2HB LYS 2 2HB LYS 2 -13.734 -5.793 -5.793 19 1HG LYS 2 1HG LYS 2 -15.277 -6.094 -6.094 20 2HG LYS 2 2HG LYS 2 -14.864 -7.800 -7.800 21 1HD LYS 2 1HD LYS 2 -16.988 -7.668 -7.668 22 2HD LYS 2 2HD LYS 2 -15.855 -8.087 -8.087 23 1HE LYS 2 1HE LYS 2 -15.860 -5.657 -5.657 24 2HE LYS 2 2HE LYS 2 -16.957 -5.232 -5.232 25 1HZ LYS 2 1HZ LYS 2 -17.560 -7.189 -7.189 26 2HZ LYS 2 2HZ LYS 2 -18.575 -6.790 -6.790 27 H LYS 3 H LYS 3 -12.389 -6.170 -6.170 28 HA LYS 3 HA LYS 3 -12.607 -4.554 -4.554 29 1HB LYS 3 1HB LYS 3 -14.856 -4.200 -4.200 30 2HB LYS 3 2HB LYS 3 -14.213 -2.864 -2.864 31 1HG LYS 3 1HG LYS 3 -13.613 -1.656 -1.656 32 2HG LYS 3 2HG LYS 3 -14.279 -3.005 -3.005 33 1HD LYS 3 1HD LYS 3 -16.545 -2.612 -2.612 34 2HD LYS 3 2HD LYS 3 -15.873 -1.272 -1.272 35 1HE LYS 3 1HE LYS 3 -15.306 -0.046 -0.046 36 2HE LYS 3 2HE LYS 3 -15.983 -1.386 -1.386 37 1HZ LYS 3 1HZ LYS 3 -17.491 0.252 0.252 38 2HZ LYS 3 2HZ LYS 3 -18.117 -0.986 -0.986 39 H CYS 4 H CYS 4 -10.564 -4.051 -4.051 40 HA CYS 4 HA CYS 4 -8.527 -3.055 -3.055 41 1HB CYS 4 1HB CYS 4 -8.541 -0.579 -0.579 42 2HB CYS 4 2HB CYS 4 -9.783 -1.293 -1.293 43 H ILE 5 H ILE 5 -6.911 -1.358 -1.358 44 HA ILE 5 HA ILE 5 -6.590 -1.730 -1.730 45 HB ILE 5 HB ILE 5 -4.583 -0.803 -0.803 46 1HG1 ILE 5 1HG1 ILE 5 -5.060 -3.091 -3.091 47 2HG1 ILE 5 2HG1 ILE 5 -3.388 -2.815 -2.815 48 1HG2 ILE 5 3HG2 ILE 5 -4.287 -1.260 -1.260 49 2HG2 ILE 5 1HG2 ILE 5 -2.899 -1.091 -1.091 50 3HG2 ILE 5 2HG2 ILE 5 -4.050 0.252 0.252 51 1HD1 ILE 5 3HD1 ILE 5 -5.526 -4.086 -4.086 52 2HD1 ILE 5 1HD1 ILE 5 -4.179 -4.907 -4.907 53 3HD1 ILE 5 2HD1 ILE 5 -3.826 -3.780 -3.780 54 H ALA 6 H ALA 6 -7.603 0.104 0.104 55 HA ALA 6 HA ALA 6 -7.653 2.785 2.785 56 1HB ALA 6 2HB ALA 6 -9.844 1.828 1.828 57 2HB ALA 6 3HB ALA 6 -9.509 1.822 1.822 58 3HB ALA 6 1HB ALA 6 -9.609 3.364 3.364 59 H LYS 7 H LYS 7 -5.339 2.605 2.605 60 HA LYS 7 HA LYS 7 -4.745 4.681 4.681 61 1HB LYS 7 1HB LYS 7 -3.206 3.119 3.119 62 2HB LYS 7 2HB LYS 7 -4.920 3.152 3.152 63 1HG LYS 7 1HG LYS 7 -5.249 0.960 0.960 64 2HG LYS 7 2HG LYS 7 -3.556 0.941 0.941 65 1HD LYS 7 1HD LYS 7 -3.793 -0.531 -0.531 66 2HD LYS 7 2HD LYS 7 -2.954 0.880 0.880 67 1HE LYS 7 1HE LYS 7 -4.578 0.196 0.196 68 2HE LYS 7 2HE LYS 7 -5.115 1.744 1.744 69 1HZ LYS 7 1HZ LYS 7 -6.914 0.161 0.161 70 2HZ LYS 7 2HZ LYS 7 -6.180 -0.927 -0.927 71 H ASP 8 H ASP 8 -3.146 5.822 5.822 72 HA ASP 8 HA ASP 8 -1.263 4.725 4.725 73 1HB ASP 8 1HB ASP 8 -1.319 7.337 7.337 74 2HB ASP 8 2HB ASP 8 -0.345 6.988 6.988 75 HD2 ASP 8 HD2 ASP 8 -2.844 9.185 9.185 76 H TYR 9 H TYR 9 0.568 3.529 3.529 77 HA TYR 9 HA TYR 9 2.434 2.798 2.798 78 1HB TYR 9 2HB TYR 9 1.829 4.236 4.236 79 2HB TYR 9 1HB TYR 9 3.299 3.461 3.461 80 HD1 TYR 9 HD2 TYR 9 1.851 6.333 6.333 81 HD2 TYR 9 HD1 TYR 9 4.679 5.160 5.160 82 HE1 TYR 9 HE2 TYR 9 2.884 8.442 8.442 83 HE2 TYR 9 HE1 TYR 9 5.745 7.336 7.336 84 HH TYR 9 HH TYR 9 4.508 9.799 9.799 85 H GLY 10 H GLY 10 0.316 1.727 1.727 86 1HA GLY 10 1HA GLY 10 -1.327 0.700 0.700 87 2HA GLY 10 2HA GLY 10 -1.665 0.329 0.329 88 H ARG 11 H ARG 11 -1.645 -1.964 -1.964 89 HA ARG 11 HA ARG 11 0.841 -3.369 -3.369 90 1HB ARG 11 1HB ARG 11 -1.673 -3.982 -3.982 91 2HB ARG 11 2HB ARG 11 -0.259 -5.012 -5.012 92 1HG ARG 11 1HG ARG 11 -0.306 -2.148 -2.148 93 2HG ARG 11 2HG ARG 11 -0.366 -3.626 -3.626 94 1HD ARG 11 1HD ARG 11 1.932 -4.290 -4.290 95 2HD ARG 11 2HD ARG 11 2.016 -2.900 -2.900 96 1HH1 ARG 11 2HH2 ARG 11 4.166 -2.959 -2.959 97 2HH1 ARG 11 1HH2 ARG 11 5.257 -1.974 -1.974 98 1HH2 ARG 11 1HH1 ARG 11 2.652 -0.962 -0.962 99 2HH2 ARG 11 2HH1 ARG 11 4.450 -0.912 -0.912 100 H CYS 12 H CYS 12 0.403 -3.349 -3.349 101 HA CYS 12 HA CYS 12 -1.760 -4.913 -4.913 102 1HB CYS 12 2HB CYS 12 -1.067 -3.822 -3.822 103 2HB CYS 12 1HB CYS 12 -0.950 -2.654 -2.654 104 H LYS 13 H LYS 13 -1.011 -5.928 -5.928 105 HA LYS 13 HA LYS 13 1.538 -7.377 -7.377 106 1HB LYS 13 1HB LYS 13 0.972 -9.672 -9.672 107 2HB LYS 13 2HB LYS 13 0.385 -9.045 -9.045 108 1HG LYS 13 1HG LYS 13 -1.968 -9.155 -9.155 109 2HG LYS 13 2HG LYS 13 -1.464 -9.428 -9.428 110 1HD LYS 13 1HD LYS 13 -2.144 -11.543 -11.543 111 2HD LYS 13 2HD LYS 13 -0.392 -11.610 -11.610 112 1HE LYS 13 1HE LYS 13 -0.204 -11.286 -11.286 113 2HE LYS 13 2HE LYS 13 -1.969 -11.223 -11.223 114 1HZ LYS 13 1HZ LYS 13 -0.400 -13.522 -13.522 115 2HZ LYS 13 2HZ LYS 13 -2.031 -13.471 -13.471 116 H TRP 14 H TRP 14 1.825 -8.661 -8.661 117 HA TRP 14 HA TRP 14 0.367 -7.499 -7.499 118 1HB TRP 14 1HB TRP 14 3.258 -8.478 -8.478 119 2HB TRP 14 2HB TRP 14 2.404 -8.564 -8.564 120 HD1 TRP 14 HD1 TRP 14 1.435 -5.239 -5.239 121 HE1 TRP 14 HE1 TRP 14 2.547 -3.222 -3.222 122 HE3 TRP 14 HE3 TRP 14 4.692 -7.975 -7.975 123 HZ2 TRP 14 HZ2 TRP 14 4.618 -2.977 -2.977 124 HZ3 TRP 14 HZ3 TRP 14 6.229 -6.761 -6.761 125 HH2 TRP 14 HH2 TRP 14 6.194 -4.303 -4.303 126 H GLY 15 H GLY 15 -1.188 -8.749 -8.749 127 1HA GLY 15 1HA GLY 15 -2.176 -10.970 -10.970 128 2HA GLY 15 2HA GLY 15 -1.081 -11.813 -11.813 129 H GLY 16 H GLY 16 -2.883 -8.841 -8.841 130 1HA GLY 16 1HA GLY 16 -4.806 -10.274 -10.274 131 2HA GLY 16 2HA GLY 16 -3.789 -8.928 -8.928 132 H THR 17 H THR 17 -5.442 -7.840 -7.840 133 HA THR 17 HA THR 17 -7.629 -6.814 -6.814 134 HB THR 17 HB THR 17 -6.820 -6.280 -6.280 135 HG1 THR 17 HG1 THR 17 -8.708 -5.266 -5.266 136 1HG2 THR 17 1HG2 THR 17 -5.349 -4.615 -4.615 137 2HG2 THR 17 2HG2 THR 17 -6.676 -3.660 -3.660 138 3HG2 THR 17 3HG2 THR 17 -6.761 -4.174 -4.174 139 HA PRO 18 HA PRO 18 -5.653 -3.728 -3.728 140 1HB PRO 18 1HB PRO 18 -7.382 -1.525 -1.525 141 2HB PRO 18 2HB PRO 18 -7.895 -3.081 -3.081 142 1HG PRO 18 1HG PRO 18 -8.167 -2.200 -2.200 143 2HG PRO 18 2HG PRO 18 -9.534 -2.569 -2.569 144 1HD PRO 18 1HD PRO 18 -8.651 -4.504 -4.504 145 2HD PRO 18 2HD PRO 18 -8.806 -4.932 -4.932 146 H CYS 19 H CYS 19 -6.333 -2.646 -2.646 147 HA CYS 19 HA CYS 19 -5.363 -1.202 -1.202 148 1HB CYS 19 1HB CYS 19 -3.110 -1.416 -1.416 149 2HB CYS 19 2HB CYS 19 -3.273 -0.006 -0.006 150 H CYS 20 H CYS 20 -5.874 0.781 0.781 151 HA CYS 20 HA CYS 20 -8.279 1.585 1.585 152 1HB CYS 20 1HB CYS 20 -8.240 1.115 1.115 153 2HB CYS 20 2HB CYS 20 -8.332 2.866 2.866 154 H ARG 21 H ARG 21 -6.110 3.750 3.750 155 HA ARG 21 HA ARG 21 -7.062 6.181 6.181 156 1HB ARG 21 1HB ARG 21 -5.564 5.932 5.932 157 2HB ARG 21 2HB ARG 21 -6.246 7.380 7.380 158 1HG ARG 21 1HG ARG 21 -8.575 6.209 6.209 159 2HG ARG 21 2HG ARG 21 -7.804 5.003 5.003 160 1HD ARG 21 1HD ARG 21 -8.022 8.031 8.031 161 2HD ARG 21 2HD ARG 21 -8.971 6.762 6.762 162 1HH1 ARG 21 2HH2 ARG 21 -6.318 8.957 8.957 163 2HH1 ARG 21 1HH2 ARG 21 -4.926 9.308 9.308 164 1HH2 ARG 21 1HH1 ARG 21 -5.451 6.481 6.481 165 2HH2 ARG 21 2HH1 ARG 21 -4.471 8.005 8.005 166 H GLY 22 H GLY 22 -4.674 7.043 7.043 167 1HA GLY 22 1HA GLY 22 -2.858 7.458 7.458 168 2HA GLY 22 2HA GLY 22 -2.419 7.947 7.947 169 H ARG 23 H ARG 23 -2.321 5.426 5.426 170 HA ARG 23 HA ARG 23 -1.159 3.412 3.412 171 1HB ARG 23 1HB ARG 23 -2.033 1.744 1.744 172 2HB ARG 23 2HB ARG 23 -3.281 2.946 2.946 173 1HG ARG 23 1HG ARG 23 -2.461 3.852 3.852 174 2HG ARG 23 2HG ARG 23 -1.503 2.387 2.387 175 1HD ARG 23 1HD ARG 23 -3.416 1.792 1.792 176 2HD ARG 23 2HD ARG 23 -3.710 1.029 1.029 177 1HH1 ARG 23 1HH2 ARG 23 -7.128 1.089 1.089 178 2HH1 ARG 23 2HH2 ARG 23 -5.362 0.680 0.680 179 1HH2 ARG 23 1HH1 ARG 23 -6.979 4.010 4.010 180 2HH2 ARG 23 2HH1 ARG 23 -7.978 2.848 2.848 181 H GLY 24 H GLY 24 0.080 1.777 1.777 182 1HA GLY 24 1HA GLY 24 1.725 1.387 1.387 183 2HA GLY 24 2HA GLY 24 2.741 2.528 2.528 184 H CYS 25 H CYS 25 1.940 -0.328 -0.328 185 HA CYS 25 HA CYS 25 2.286 -1.238 -1.238 186 1HB CYS 25 1HB CYS 25 0.331 -2.256 -2.256 187 2HB CYS 25 2HB CYS 25 1.185 -2.948 -2.948 188 H ILE 26 H ILE 26 4.444 -0.574 -0.574 189 HA ILE 26 HA ILE 26 6.533 -2.473 -2.473 190 HB ILE 26 HB ILE 26 6.852 -0.275 -0.275 191 1HG1 ILE 26 1HG1 ILE 26 6.313 0.916 0.916 192 2HG1 ILE 26 2HG1 ILE 26 8.035 1.101 1.101 193 1HG2 ILE 26 2HG2 ILE 26 8.967 -2.043 -2.043 194 2HG2 ILE 26 3HG2 ILE 26 9.347 -0.467 -0.467 195 3HG2 ILE 26 1HG2 ILE 26 8.561 -1.759 -1.759 196 1HD1 ILE 26 2HD1 ILE 26 8.409 -0.666 -0.666 197 2HD1 ILE 26 3HD1 ILE 26 6.638 -0.735 -0.735 198 3HD1 ILE 26 1HD1 ILE 26 7.508 0.773 0.773 199 H CYS 27 H CYS 27 7.598 -3.779 -3.779 200 HA CYS 27 HA CYS 27 6.137 -4.632 -4.632 201 1HB CYS 27 1HB CYS 27 5.772 -6.171 -6.171 202 2HB CYS 27 2HB CYS 27 7.434 -6.797 -6.797 203 H SER 28 H SER 28 7.534 -6.641 -6.641 204 HA SER 28 HA SER 28 9.727 -5.109 -5.109 205 1HB SER 28 1HB SER 28 7.626 -7.310 -7.310 206 2HB SER 28 2HB SER 28 8.772 -6.750 -6.750 207 HG SER 28 HG SER 28 8.013 -4.615 -4.615 208 H ILE 29 H ILE 29 10.368 -7.549 -7.549 209 HA ILE 29 HA ILE 29 12.632 -8.350 -8.350 210 HB ILE 29 HB ILE 29 11.462 -9.490 -9.490 211 1HG1 ILE 29 1HG1 ILE 29 11.906 -6.988 -6.988 212 2HG1 ILE 29 2HG1 ILE 29 12.601 -7.963 -7.963 213 1HG2 ILE 29 3HG2 ILE 29 14.335 -9.899 -9.899 214 2HG2 ILE 29 1HG2 ILE 29 13.780 -10.184 -10.184 215 3HG2 ILE 29 2HG2 ILE 29 13.099 -11.132 -11.132 216 1HD1 ILE 29 3HD1 ILE 29 14.097 -6.793 -6.793 217 2HD1 ILE 29 1HD1 ILE 29 14.156 -6.141 -6.141 218 3HD1 ILE 29 2HD1 ILE 29 14.896 -7.718 -7.718 219 H MET 30 H MET 30 9.872 -9.491 -9.491 220 HA MET 30 HA MET 30 10.816 -11.997 -11.997 221 1HB MET 30 1HB MET 30 8.350 -12.239 -12.239 222 2HB MET 30 2HB MET 30 8.955 -13.494 -13.494 223 1HG MET 30 1HG MET 30 10.339 -12.449 -12.449 224 2HG MET 30 2HG MET 30 9.556 -14.015 -14.015 225 1HE MET 30 1HE MET 30 11.838 -15.172 -15.172 226 2HE MET 30 3HE MET 30 13.437 -14.910 -14.910 227 3HE MET 30 2HE MET 30 12.635 -13.571 -13.571 228 H GLY 31 H GLY 31 8.317 -9.483 -9.483 229 1HA GLY 31 1HA GLY 31 6.817 -8.995 -8.995 230 2HA GLY 31 2HA GLY 31 7.137 -10.558 -10.558 231 H THR 32 H THR 32 5.913 -9.286 -9.286 232 HA THR 32 HA THR 32 3.477 -11.001 -11.001 233 HB THR 32 HB THR 32 4.124 -11.888 -11.888 234 HG1 THR 32 HG1 THR 32 6.312 -12.102 -12.102 235 1HG2 THR 32 2HG2 THR 32 4.133 -13.489 -13.489 236 2HG2 THR 32 3HG2 THR 32 5.854 -13.086 -13.086 237 3HG2 THR 32 1HG2 THR 32 5.353 -13.887 -13.887 238 H ASN 33 H ASN 33 5.123 -9.583 -9.583 239 HA ASN 33 HA ASN 33 2.968 -8.136 -8.136 240 1HB ASN 33 2HB ASN 33 6.036 -8.642 -8.642 241 2HB ASN 33 1HB ASN 33 5.366 -7.679 -7.679 242 1HD2 ASN 33 1HD2 ASN 33 5.193 -11.534 -11.534 243 2HD2 ASN 33 2HD2 ASN 33 6.259 -10.740 -10.740 244 H CYS 34 H CYS 34 3.741 -7.204 -7.204 245 HA CYS 34 HA CYS 34 5.316 -5.010 -5.010 246 1HB CYS 34 1HB CYS 34 2.733 -4.953 -4.953 247 2HB CYS 34 2HB CYS 34 4.196 -4.634 -4.634 248 H GLU 35 H GLU 35 4.149 -2.761 -2.761 249 HA GLU 35 HA GLU 35 2.255 -1.531 -1.531 250 1HB GLU 35 1HB GLU 35 4.964 -0.245 -0.245 251 2HB GLU 35 2HB GLU 35 3.620 0.706 0.706 252 1HG GLU 35 1HG GLU 35 3.588 -0.691 -0.691 253 2HG GLU 35 2HG GLU 35 4.962 -1.617 -1.617 254 HE2 GLU 35 HE2 GLU 35 5.450 1.992 1.992 255 H CYS 36 H CYS 36 1.121 0.289 0.289 256 HA CYS 36 HA CYS 36 0.888 0.365 0.365 257 1HB CYS 36 1HB CYS 36 -1.219 1.249 1.249 258 2HB CYS 36 2HB CYS 36 -1.196 1.916 1.916 259 H LYS 37 H LYS 37 2.982 1.277 1.277 260 HA LYS 37 HA LYS 37 4.316 2.697 2.697 261 1HB LYS 37 1HB LYS 37 2.665 3.792 3.792 262 2HB LYS 37 2HB LYS 37 2.335 4.985 4.985 263 1HG LYS 37 1HG LYS 37 3.716 6.191 6.191 264 2HG LYS 37 2HG LYS 37 4.885 5.668 5.668 265 1HD LYS 37 1HD LYS 37 4.405 4.220 4.220 266 2HD LYS 37 2HD LYS 37 5.488 5.579 5.579 267 1HE LYS 37 1HE LYS 37 5.895 2.917 2.917 268 2HE LYS 37 2HE LYS 37 6.629 3.311 3.311 269 1HZ LYS 37 1HZ LYS 37 7.055 4.806 4.806 270 2HZ LYS 37 2HZ LYS 37 8.100 3.756 3.756 271 HA PRO 38 HA PRO 38 5.473 4.875 4.875 272 1HB PRO 38 1HB PRO 38 8.008 3.852 3.852 273 2HB PRO 38 2HB PRO 38 6.541 2.938 2.938 274 1HG PRO 38 1HG PRO 38 8.256 2.780 2.780 275 2HG PRO 38 2HG PRO 38 7.624 1.433 1.433 276 1HD PRO 38 1HD PRO 38 6.385 2.353 2.353 277 2HD PRO 38 2HD PRO 38 5.461 1.602 1.602 278 H ARG 39 H ARG 39 7.272 6.375 6.375 279 HA ARG 39 HA ARG 39 7.939 8.190 8.190 280 1HB ARG 39 1HB ARG 39 9.038 9.639 9.639 281 2HB ARG 39 2HB ARG 39 7.439 9.193 9.193 282 1HG ARG 39 1HG ARG 39 8.496 7.500 7.500 283 2HG ARG 39 2HG ARG 39 10.088 8.065 8.065 284 1HD ARG 39 1HD ARG 39 9.480 10.421 10.421 285 2HD ARG 39 2HD ARG 39 7.903 9.830 9.830 286 1HH1 ARG 39 2HH2 ARG 39 9.042 11.632 11.632 287 2HH1 ARG 39 1HH2 ARG 39 9.677 11.813 11.813 288 1HH2 ARG 39 1HH1 ARG 39 10.543 8.491 8.491 289 2HH2 ARG 39 2HH1 ARG 39 10.471 10.154 10.154 290 H LEU 40 H LEU 40 9.917 8.640 8.640 291 HA LEU 40 HA LEU 40 11.599 6.396 6.396 292 1HB LEU 40 1HB LEU 40 12.876 7.366 7.366 293 2HB LEU 40 2HB LEU 40 11.183 7.697 7.697 294 HG LEU 40 HG LEU 40 13.119 9.713 9.713 295 1HD1 LEU 40 1HD2 LEU 40 13.854 9.168 9.168 296 2HD1 LEU 40 2HD2 LEU 40 12.217 9.501 9.501 297 3HD1 LEU 40 3HD2 LEU 40 13.201 10.822 10.822 298 1HD2 LEU 40 1HD1 LEU 40 10.230 9.900 9.900 299 2HD2 LEU 40 2HD1 LEU 40 10.864 10.264 10.264 300 3HD2 LEU 40 3HD1 LEU 40 11.254 11.353 11.353 301 H ILE 41 H ILE 41 12.092 8.665 8.665 302 HA ILE 41 HA ILE 41 14.933 7.840 7.840 303 HB ILE 41 HB ILE 41 15.168 9.766 9.766 304 1HG1 ILE 41 1HG1 ILE 41 13.722 11.814 11.814 305 2HG1 ILE 41 2HG1 ILE 41 12.553 10.864 10.864 306 1HG2 ILE 41 3HG2 ILE 41 16.148 9.852 9.852 307 2HG2 ILE 41 1HG2 ILE 41 14.680 10.642 10.642 308 3HG2 ILE 41 2HG2 ILE 41 15.694 11.459 11.459 309 1HD1 ILE 41 2HD1 ILE 41 13.352 10.356 10.356 310 2HD1 ILE 41 3HD1 ILE 41 11.903 11.236 11.236 311 3HD1 ILE 41 1HD1 ILE 41 12.063 9.503 9.503 312 H MET 42 H MET 42 12.478 6.620 6.620 313 HA MET 42 HA MET 42 13.430 4.997 4.997 314 1HB MET 42 1HB MET 42 10.662 6.275 6.275 315 2HB MET 42 2HB MET 42 11.300 4.898 4.898 316 1HG MET 42 1HG MET 42 12.475 7.724 7.724 317 2HG MET 42 2HG MET 42 11.554 6.888 6.888 318 1HE MET 42 3HE MET 42 13.680 7.620 7.620 319 2HE MET 42 2HE MET 42 15.335 6.995 6.995 320 3HE MET 42 1HE MET 42 14.653 8.190 8.190 321 H GLU 43 H GLU 43 13.135 4.476 4.476 322 HA GLU 43 HA GLU 43 10.935 3.443 3.443 323 1HB GLU 43 1HB GLU 43 13.301 3.952 3.952 324 2HB GLU 43 2HB GLU 43 13.376 2.243 2.243 325 1HG GLU 43 1HG GLU 43 11.093 4.177 4.177 326 2HG GLU 43 2HG GLU 43 12.338 3.738 3.738 327 HE2 GLU 43 HE2 GLU 43 9.109 1.666 1.666 328 H GLY 44 H GLY 44 10.377 1.896 1.896 329 1HA GLY 44 1HA GLY 44 9.134 -0.285 -0.285 330 2HA GLY 44 2HA GLY 44 10.719 -1.027 -1.027 331 H LEU 45 H LEU 45 9.679 1.706 1.706 332 HA LEU 45 HA LEU 45 9.487 2.008 2.008 333 1HB LEU 45 1HB LEU 45 7.901 -0.126 -0.126 334 2HB LEU 45 2HB LEU 45 9.179 -0.939 -0.939 335 HG LEU 45 HG LEU 45 8.996 0.923 0.923 336 1HD1 LEU 45 2HD2 LEU 45 6.448 1.643 1.643 337 2HD1 LEU 45 3HD2 LEU 45 6.807 2.226 2.226 338 3HD1 LEU 45 1HD2 LEU 45 7.836 2.710 2.710 339 1HD2 LEU 45 2HD1 LEU 45 7.989 -1.344 -1.344 340 2HD2 LEU 45 3HD1 LEU 45 6.960 -0.095 -0.095 341 3HD2 LEU 45 1HD1 LEU 45 6.501 -0.827 -0.827 342 H GLY 46 H GLY 46 11.494 2.840 2.840 343 1HA GLY 46 1HA GLY 46 13.273 3.107 3.107 344 2HA GLY 46 2HA GLY 46 13.211 1.417 1.417 345 H LEU 47 H LEU 47 14.872 3.772 3.772 346 HA LEU 47 HA LEU 47 16.719 1.732 1.732 347 1HB LEU 47 1HB LEU 47 16.665 4.764 4.764 348 2HB LEU 47 2HB LEU 47 17.874 3.691 3.691 349 HG LEU 47 HG LEU 47 14.879 3.554 3.554 350 1HD1 LEU 47 2HD1 LEU 47 15.950 5.656 5.656 351 2HD1 LEU 47 3HD1 LEU 47 17.179 4.697 4.697 352 3HD1 LEU 47 1HD1 LEU 47 15.465 4.588 4.588 353 1HD2 LEU 47 3HD2 LEU 47 17.209 2.034 2.034 354 2HD2 LEU 47 1HD2 LEU 47 15.905 1.315 1.315 355 3HD2 LEU 47 2HD2 LEU 47 15.522 2.064 2.064 356 H ALA 48 H ALA 48 17.096 4.781 4.781 357 HA ALA 48 HA ALA 48 19.055 3.364 3.364 358 1HB ALA 48 3HB ALA 48 19.886 5.923 5.923 359 2HB ALA 48 1HB ALA 48 20.805 5.137 5.137 360 3HB ALA 48 2HB ALA 48 20.562 4.293 4.293 361 HXT ALA 48 HO OH 49 17.469 7.002 7.002 Start of MODEL 12 1 1H LYS 1 2H LYS 1 -7.186 -6.013 -6.013 2 2H LYS 1 3H LYS 1 -8.397 -5.663 -5.663 3 3H LYS 1 1H LYS 1 -7.028 -6.424 -6.424 4 HA LYS 1 HA LYS 1 -7.503 -8.377 -8.377 5 1HB LYS 1 1HB LYS 1 -9.741 -7.546 -7.546 6 2HB LYS 1 2HB LYS 1 -9.626 -9.145 -9.145 7 1HG LYS 1 1HG LYS 1 -7.384 -9.513 -9.513 8 2HG LYS 1 2HG LYS 1 -7.424 -7.901 -7.901 9 1HD LYS 1 1HD LYS 1 -9.510 -8.559 -8.559 10 2HD LYS 1 2HD LYS 1 -9.460 -10.148 -10.148 11 1HE LYS 1 1HE LYS 1 -8.509 -10.424 -10.424 12 2HE LYS 1 2HE LYS 1 -7.164 -10.565 -10.565 13 1HZ LYS 1 1HZ LYS 1 -7.872 -8.116 -8.116 14 2HZ LYS 1 2HZ LYS 1 -6.614 -8.235 -8.235 15 H LYS 2 H LYS 2 -10.748 -6.892 -6.892 16 HA LYS 2 HA LYS 2 -11.147 -7.617 -7.617 17 1HB LYS 2 1HB LYS 2 -13.200 -7.346 -7.346 18 2HB LYS 2 2HB LYS 2 -13.608 -7.609 -7.609 19 1HG LYS 2 1HG LYS 2 -12.348 -9.772 -9.772 20 2HG LYS 2 2HG LYS 2 -11.897 -9.571 -9.571 21 1HD LYS 2 1HD LYS 2 -14.803 -9.795 -9.795 22 2HD LYS 2 2HD LYS 2 -13.837 -11.140 -11.140 23 1HE LYS 2 1HE LYS 2 -13.642 -10.023 -10.023 24 2HE LYS 2 2HE LYS 2 -14.654 -8.689 -8.689 25 1HZ LYS 2 1HZ LYS 2 -15.487 -11.535 -11.535 26 2HZ LYS 2 2HZ LYS 2 -16.418 -10.302 -10.302 27 H LYS 3 H LYS 3 -10.761 -5.883 -5.883 28 HA LYS 3 HA LYS 3 -10.866 -3.800 -3.800 29 1HB LYS 3 1HB LYS 3 -13.391 -4.157 -4.157 30 2HB LYS 3 2HB LYS 3 -13.315 -3.009 -3.009 31 1HG LYS 3 1HG LYS 3 -12.515 -2.470 -2.470 32 2HG LYS 3 2HG LYS 3 -14.080 -2.114 -2.114 33 1HD LYS 3 1HD LYS 3 -12.949 -0.500 -0.500 34 2HD LYS 3 2HD LYS 3 -11.419 -0.787 -0.787 35 1HE LYS 3 1HE LYS 3 -12.421 0.071 0.071 36 2HE LYS 3 2HE LYS 3 -13.956 0.371 0.371 37 1HZ LYS 3 1HZ LYS 3 -12.575 2.344 2.344 38 2HZ LYS 3 2HZ LYS 3 -11.350 1.625 1.625 39 H CYS 4 H CYS 4 -8.930 -3.241 -3.241 40 HA CYS 4 HA CYS 4 -7.236 -1.993 -1.993 41 1HB CYS 4 1HB CYS 4 -7.665 0.331 0.331 42 2HB CYS 4 2HB CYS 4 -8.538 -0.276 -0.276 43 H ILE 5 H ILE 5 -6.681 -0.279 -0.279 44 HA ILE 5 HA ILE 5 -7.311 -1.320 -1.320 45 HB ILE 5 HB ILE 5 -4.666 -0.500 -0.500 46 1HG1 ILE 5 1HG1 ILE 5 -5.524 -2.808 -2.808 47 2HG1 ILE 5 2HG1 ILE 5 -3.869 -2.643 -2.643 48 1HG2 ILE 5 3HG2 ILE 5 -5.119 -1.236 -1.236 49 2HG2 ILE 5 1HG2 ILE 5 -3.510 -1.163 -1.163 50 3HG2 ILE 5 2HG2 ILE 5 -4.512 0.301 0.301 51 1HD1 ILE 5 2HD1 ILE 5 -6.000 -3.461 -3.461 52 2HD1 ILE 5 3HD1 ILE 5 -5.323 -4.623 -4.623 53 3HD1 ILE 5 1HD1 ILE 5 -4.235 -3.776 -3.776 54 H ALA 6 H ALA 6 -8.181 0.430 0.430 55 HA ALA 6 HA ALA 6 -7.625 3.308 3.308 56 1HB ALA 6 2HB ALA 6 -9.985 2.689 2.689 57 2HB ALA 6 3HB ALA 6 -9.841 2.211 2.211 58 3HB ALA 6 1HB ALA 6 -9.613 3.911 3.911 59 H LYS 7 H LYS 7 -5.448 2.588 2.588 60 HA LYS 7 HA LYS 7 -4.963 4.025 4.025 61 1HB LYS 7 1HB LYS 7 -5.533 1.656 1.656 62 2HB LYS 7 2HB LYS 7 -4.231 1.027 1.027 63 1HG LYS 7 1HG LYS 7 -2.566 2.346 2.346 64 2HG LYS 7 2HG LYS 7 -3.881 2.914 2.914 65 1HD LYS 7 1HD LYS 7 -3.121 -0.055 -0.055 66 2HD LYS 7 2HD LYS 7 -2.520 0.945 0.945 67 1HE LYS 7 1HE LYS 7 -4.881 1.269 1.269 68 2HE LYS 7 2HE LYS 7 -5.507 0.257 0.257 69 1HZ LYS 7 1HZ LYS 7 -4.194 -1.579 -1.579 70 2HZ LYS 7 2HZ LYS 7 -5.209 -1.018 -1.018 71 H ASP 8 H ASP 8 -3.305 5.293 5.293 72 HA ASP 8 HA ASP 8 -1.209 4.794 4.794 73 1HB ASP 8 1HB ASP 8 0.217 6.517 6.517 74 2HB ASP 8 2HB ASP 8 -1.157 7.027 7.027 75 HD2 ASP 8 HD2 ASP 8 -0.891 7.475 7.475 76 H TYR 9 H TYR 9 0.425 3.299 3.299 77 HA TYR 9 HA TYR 9 2.204 2.192 2.192 78 1HB TYR 9 2HB TYR 9 2.105 3.065 3.065 79 2HB TYR 9 1HB TYR 9 3.458 2.410 2.410 80 HD1 TYR 9 HD1 TYR 9 4.490 3.902 3.902 81 HD2 TYR 9 HD2 TYR 9 1.732 5.512 5.512 82 HE1 TYR 9 HE1 TYR 9 5.469 6.137 6.137 83 HE2 TYR 9 HE2 TYR 9 2.672 7.736 7.736 84 HH TYR 9 HH TYR 9 4.248 8.945 8.945 85 H GLY 10 H GLY 10 -0.143 1.052 1.052 86 1HA GLY 10 1HA GLY 10 -1.104 -0.546 -0.546 87 2HA GLY 10 2HA GLY 10 -1.826 -0.611 -0.611 88 H ARG 11 H ARG 11 -0.492 -2.594 -2.594 89 HA ARG 11 HA ARG 11 1.976 -3.476 -3.476 90 1HB ARG 11 1HB ARG 11 1.279 -3.380 -3.380 91 2HB ARG 11 2HB ARG 11 0.870 -5.038 -5.038 92 1HG ARG 11 1HG ARG 11 3.100 -5.162 -5.162 93 2HG ARG 11 2HG ARG 11 3.293 -5.288 -5.288 94 1HD ARG 11 1HD ARG 11 3.756 -2.724 -2.724 95 2HD ARG 11 2HD ARG 11 3.652 -2.718 -2.718 96 1HH1 ARG 11 2HH2 ARG 11 5.496 -1.572 -1.572 97 2HH1 ARG 11 1HH2 ARG 11 7.327 -1.628 -1.628 98 1HH2 ARG 11 1HH1 ARG 11 7.548 -4.673 -4.673 99 2HH2 ARG 11 2HH1 ARG 11 8.412 -3.274 -3.274 100 H CYS 12 H CYS 12 0.670 -3.738 -3.738 101 HA CYS 12 HA CYS 12 -1.231 -5.616 -5.616 102 1HB CYS 12 2HB CYS 12 -1.007 -4.613 -4.613 103 2HB CYS 12 1HB CYS 12 -0.725 -3.428 -3.428 104 H LYS 13 H LYS 13 -0.726 -6.742 -6.742 105 HA LYS 13 HA LYS 13 0.634 -7.978 -7.978 106 1HB LYS 13 1HB LYS 13 2.642 -8.041 -8.041 107 2HB LYS 13 2HB LYS 13 2.150 -9.650 -9.650 108 1HG LYS 13 1HG LYS 13 2.828 -8.654 -8.654 109 2HG LYS 13 2HG LYS 13 3.809 -9.717 -9.717 110 1HD LYS 13 1HD LYS 13 1.081 -10.421 -10.421 111 2HD LYS 13 2HD LYS 13 2.626 -10.856 -10.856 112 1HE LYS 13 1HE LYS 13 1.573 -11.872 -11.872 113 2HE LYS 13 2HE LYS 13 1.453 -12.747 -12.747 114 1HZ LYS 13 1HZ LYS 13 3.849 -12.816 -12.816 115 2HZ LYS 13 2HZ LYS 13 3.313 -13.513 -13.513 116 H TRP 14 H TRP 14 -1.088 -8.832 -8.832 117 HA TRP 14 HA TRP 14 -2.829 -10.897 -10.897 118 1HB TRP 14 1HB TRP 14 -3.504 -8.785 -8.785 119 2HB TRP 14 2HB TRP 14 -4.615 -9.652 -9.652 120 HD1 TRP 14 HD1 TRP 14 -2.508 -6.198 -6.198 121 HE1 TRP 14 HE1 TRP 14 -2.793 -5.035 -5.035 122 HE3 TRP 14 HE3 TRP 14 -4.655 -10.141 -10.141 123 HZ2 TRP 14 HZ2 TRP 14 -3.573 -5.770 -5.770 124 HZ3 TRP 14 HZ3 TRP 14 -4.899 -9.842 -9.842 125 HH2 TRP 14 HH2 TRP 14 -4.374 -7.686 -7.686 126 H GLY 15 H GLY 15 -4.076 -11.120 -11.120 127 1HA GLY 15 1HA GLY 15 -2.238 -12.627 -12.627 128 2HA GLY 15 2HA GLY 15 -4.005 -12.577 -12.577 129 H GLY 16 H GLY 16 -1.841 -9.855 -9.855 130 1HA GLY 16 1HA GLY 16 -1.532 -7.798 -7.798 131 2HA GLY 16 2HA GLY 16 -1.878 -7.961 -7.961 132 H THR 17 H THR 17 -2.639 -6.084 -6.084 133 HA THR 17 HA THR 17 -5.554 -5.645 -5.645 134 HB THR 17 HB THR 17 -4.939 -4.632 -4.632 135 HG1 THR 17 HG1 THR 17 -5.977 -6.518 -6.518 136 1HG2 THR 17 1HG2 THR 17 -6.841 -3.857 -3.857 137 2HG2 THR 17 2HG2 THR 17 -7.556 -5.457 -5.457 138 3HG2 THR 17 3HG2 THR 17 -7.307 -4.716 -4.716 139 HA PRO 18 HA PRO 18 -3.305 -2.016 -2.016 140 1HB PRO 18 1HB PRO 18 -5.327 -0.074 -0.074 141 2HB PRO 18 2HB PRO 18 -5.230 -1.442 -1.442 142 1HG PRO 18 1HG PRO 18 -6.718 -1.401 -1.401 143 2HG PRO 18 2HG PRO 18 -7.508 -1.650 -1.650 144 1HD PRO 18 1HD PRO 18 -6.842 -3.817 -3.817 145 2HD PRO 18 2HD PRO 18 -6.195 -3.756 -3.756 146 H CYS 19 H CYS 19 -5.146 -1.580 -1.580 147 HA CYS 19 HA CYS 19 -4.993 -0.415 -0.415 148 1HB CYS 19 1HB CYS 19 -2.632 -0.575 -0.575 149 2HB CYS 19 2HB CYS 19 -2.336 0.882 0.882 150 H CYS 20 H CYS 20 -5.626 1.558 1.558 151 HA CYS 20 HA CYS 20 -7.246 2.633 2.633 152 1HB CYS 20 1HB CYS 20 -8.061 2.179 2.179 153 2HB CYS 20 2HB CYS 20 -8.377 3.835 3.835 154 H ARG 21 H ARG 21 -7.959 4.782 4.782 155 HA ARG 21 HA ARG 21 -7.571 6.991 6.991 156 1HB ARG 21 1HB ARG 21 -6.078 7.354 7.354 157 2HB ARG 21 2HB ARG 21 -6.927 8.563 8.563 158 1HG ARG 21 1HG ARG 21 -9.101 7.112 7.112 159 2HG ARG 21 2HG ARG 21 -8.144 6.210 6.210 160 1HD ARG 21 1HD ARG 21 -7.706 8.294 8.294 161 2HD ARG 21 2HD ARG 21 -8.522 9.273 9.273 162 1HH1 ARG 21 2HH2 ARG 21 -8.251 6.395 6.395 163 2HH1 ARG 21 1HH2 ARG 21 -9.511 5.726 5.726 164 1HH2 ARG 21 1HH1 ARG 21 -11.992 7.822 7.822 165 2HH2 ARG 21 2HH1 ARG 21 -11.484 6.481 6.481 166 H GLY 22 H GLY 22 -6.202 5.962 5.962 167 1HA GLY 22 1HA GLY 22 -4.409 6.214 6.214 168 2HA GLY 22 2HA GLY 22 -3.888 7.620 7.620 169 H ARG 23 H ARG 23 -3.807 4.024 4.024 170 HA ARG 23 HA ARG 23 -0.907 4.088 4.088 171 1HB ARG 23 1HB ARG 23 -2.835 4.056 4.056 172 2HB ARG 23 2HB ARG 23 -2.610 2.378 2.378 173 1HG ARG 23 1HG ARG 23 -0.894 2.502 2.502 174 2HG ARG 23 2HG ARG 23 0.068 3.146 3.146 175 1HD ARG 23 1HD ARG 23 -1.486 4.745 4.745 176 2HD ARG 23 2HD ARG 23 0.228 4.421 4.421 177 1HH1 ARG 23 2HH2 ARG 23 1.906 4.832 4.832 178 2HH1 ARG 23 1HH2 ARG 23 2.791 6.184 6.184 179 1HH2 ARG 23 1HH1 ARG 23 -0.089 7.945 7.945 180 2HH2 ARG 23 2HH1 ARG 23 1.736 7.827 7.827 181 H GLY 24 H GLY 24 0.010 2.056 2.056 182 1HA GLY 24 1HA GLY 24 -1.094 -0.413 -0.413 183 2HA GLY 24 2HA GLY 24 0.384 0.074 0.074 184 H CYS 25 H CYS 25 -0.708 -1.458 -1.458 185 HA CYS 25 HA CYS 25 0.522 -0.798 -0.798 186 1HB CYS 25 1HB CYS 25 -1.098 -2.673 -2.673 187 2HB CYS 25 2HB CYS 25 0.082 -3.830 -3.830 188 H ILE 26 H ILE 26 1.947 -3.371 -3.371 189 HA ILE 26 HA ILE 26 4.207 -4.124 -4.124 190 HB ILE 26 HB ILE 26 4.925 -1.162 -1.162 191 1HG1 ILE 26 1HG1 ILE 26 4.307 -3.035 -3.035 192 2HG1 ILE 26 2HG1 ILE 26 3.194 -1.864 -1.864 193 1HG2 ILE 26 3HG2 ILE 26 6.635 -3.571 -3.571 194 2HG2 ILE 26 1HG2 ILE 26 7.033 -1.902 -1.902 195 3HG2 ILE 26 2HG2 ILE 26 6.968 -2.291 -2.291 196 1HD1 ILE 26 2HD1 ILE 26 4.684 0.057 0.057 197 2HD1 ILE 26 3HD1 ILE 26 5.814 -1.079 -1.079 198 3HD1 ILE 26 1HD1 ILE 26 4.153 -0.896 -0.896 199 H CYS 27 H CYS 27 6.214 -4.418 -4.418 200 HA CYS 27 HA CYS 27 5.868 -4.776 -4.776 201 1HB CYS 27 1HB CYS 27 7.552 -6.395 -6.395 202 2HB CYS 27 2HB CYS 27 7.493 -6.716 -6.716 203 H SER 28 H SER 28 7.860 -5.403 -5.403 204 HA SER 28 HA SER 28 9.575 -2.956 -2.956 205 1HB SER 28 1HB SER 28 8.291 -5.295 -5.295 206 2HB SER 28 2HB SER 28 9.451 -4.288 -4.288 207 HG SER 28 HG SER 28 7.411 -3.501 -3.501 208 H ILE 29 H ILE 29 11.024 -4.779 -4.779 209 HA ILE 29 HA ILE 29 12.904 -6.164 -6.164 210 HB ILE 29 HB ILE 29 14.705 -6.176 -6.176 211 1HG1 ILE 29 1HG1 ILE 29 14.850 -4.192 -4.192 212 2HG1 ILE 29 2HG1 ILE 29 13.189 -3.750 -3.750 213 1HG2 ILE 29 2HG2 ILE 29 14.792 -4.944 -4.944 214 2HG2 ILE 29 3HG2 ILE 29 13.917 -3.570 -3.570 215 3HG2 ILE 29 1HG2 ILE 29 15.555 -3.998 -3.998 216 1HD1 ILE 29 3HD1 ILE 29 14.083 -6.339 -6.339 217 2HD1 ILE 29 1HD1 ILE 29 13.429 -4.876 -4.876 218 3HD1 ILE 29 2HD1 ILE 29 12.387 -5.851 -5.851 219 H MET 30 H MET 30 10.946 -7.332 -7.332 220 HA MET 30 HA MET 30 11.752 -10.015 -10.015 221 1HB MET 30 1HB MET 30 10.451 -9.067 -9.067 222 2HB MET 30 2HB MET 30 9.004 -9.264 -9.264 223 1HG MET 30 1HG MET 30 9.519 -11.752 -11.752 224 2HG MET 30 2HG MET 30 11.018 -11.509 -11.509 225 1HE MET 30 3HE MET 30 10.165 -13.401 -13.401 226 2HE MET 30 2HE MET 30 8.597 -13.307 -13.307 227 3HE MET 30 1HE MET 30 8.632 -13.567 -13.567 228 H GLY 31 H GLY 31 8.977 -8.205 -8.205 229 1HA GLY 31 1HA GLY 31 7.621 -8.845 -8.845 230 2HA GLY 31 2HA GLY 31 8.455 -10.369 -10.369 231 H THR 32 H THR 32 6.883 -8.941 -8.941 232 HA THR 32 HA THR 32 4.594 -10.781 -10.781 233 HB THR 32 HB THR 32 7.164 -11.320 -11.320 234 HG1 THR 32 HG1 THR 32 5.380 -13.011 -13.011 235 1HG2 THR 32 2HG2 THR 32 4.477 -12.531 -12.531 236 2HG2 THR 32 3HG2 THR 32 6.098 -13.060 -13.060 237 3HG2 THR 32 1HG2 THR 32 5.517 -11.443 -11.443 238 H ASN 33 H ASN 33 6.627 -8.965 -8.965 239 HA ASN 33 HA ASN 33 4.768 -7.710 -7.710 240 1HB ASN 33 2HB ASN 33 7.747 -7.836 -7.836 241 2HB ASN 33 1HB ASN 33 7.325 -6.724 -6.724 242 1HD2 ASN 33 1HD2 ASN 33 8.442 -9.305 -9.305 243 2HD2 ASN 33 2HD2 ASN 33 8.986 -7.902 -7.902 244 H CYS 34 H CYS 34 4.493 -7.172 -7.172 245 HA CYS 34 HA CYS 34 5.683 -4.889 -4.889 246 1HB CYS 34 1HB CYS 34 2.942 -5.902 -5.902 247 2HB CYS 34 2HB CYS 34 3.951 -4.951 -4.951 248 H GLU 35 H GLU 35 3.719 -2.979 -2.979 249 HA GLU 35 HA GLU 35 2.578 -1.603 -1.603 250 1HB GLU 35 1HB GLU 35 4.018 0.414 0.414 251 2HB GLU 35 2HB GLU 35 4.772 -1.036 -1.036 252 1HG GLU 35 1HG GLU 35 6.171 -1.263 -1.263 253 2HG GLU 35 2HG GLU 35 5.377 0.134 0.134 254 HE2 GLU 35 HE2 GLU 35 8.280 0.536 0.536 255 H CYS 36 H CYS 36 1.210 0.173 0.173 256 HA CYS 36 HA CYS 36 0.390 0.232 0.232 257 1HB CYS 36 1HB CYS 36 -0.317 2.051 2.051 258 2HB CYS 36 2HB CYS 36 -0.800 2.474 2.474 259 H LYS 37 H LYS 37 1.856 2.049 2.049 260 HA LYS 37 HA LYS 37 3.634 3.816 3.816 261 1HB LYS 37 1HB LYS 37 3.562 3.476 3.476 262 2HB LYS 37 2HB LYS 37 4.318 4.883 4.883 263 1HG LYS 37 1HG LYS 37 5.969 3.703 3.703 264 2HG LYS 37 2HG LYS 37 5.140 2.167 2.167 265 1HD LYS 37 1HD LYS 37 6.265 3.638 3.638 266 2HD LYS 37 2HD LYS 37 7.241 2.556 2.556 267 1HE LYS 37 1HE LYS 37 4.626 1.666 1.666 268 2HE LYS 37 2HE LYS 37 6.235 1.511 1.511 269 1HZ LYS 37 1HZ LYS 37 5.317 0.225 0.225 270 2HZ LYS 37 2HZ LYS 37 5.544 -0.512 -0.512 271 HA PRO 38 HA PRO 38 1.039 6.950 6.950 272 1HB PRO 38 1HB PRO 38 2.095 9.518 9.518 273 2HB PRO 38 2HB PRO 38 2.644 8.352 8.352 274 1HG PRO 38 1HG PRO 38 3.845 8.967 8.967 275 2HG PRO 38 2HG PRO 38 4.689 8.585 8.585 276 1HD PRO 38 1HD PRO 38 4.222 6.800 6.800 277 2HD PRO 38 2HD PRO 38 4.556 6.245 6.245 278 H ARG 39 H ARG 39 -0.907 7.083 7.083 279 HA ARG 39 HA ARG 39 -1.619 8.274 8.274 280 1HB ARG 39 1HB ARG 39 -3.947 7.718 7.718 281 2HB ARG 39 2HB ARG 39 -2.935 6.312 6.312 282 1HG ARG 39 1HG ARG 39 -2.988 6.559 6.559 283 2HG ARG 39 2HG ARG 39 -3.848 8.091 8.091 284 1HD ARG 39 1HD ARG 39 -5.837 6.892 6.892 285 2HD ARG 39 2HD ARG 39 -4.967 5.368 5.368 286 1HH1 ARG 39 2HH2 ARG 39 -6.241 8.530 8.530 287 2HH1 ARG 39 1HH2 ARG 39 -7.011 8.895 8.895 288 1HH2 ARG 39 1HH1 ARG 39 -6.281 5.789 5.789 289 2HH2 ARG 39 2HH1 ARG 39 -7.032 7.445 7.445 290 H LEU 40 H LEU 40 -3.049 9.971 9.971 291 HA LEU 40 HA LEU 40 -1.976 12.245 12.245 292 1HB LEU 40 1HB LEU 40 -2.301 12.287 12.287 293 2HB LEU 40 2HB LEU 40 -4.031 12.499 12.499 294 HG LEU 40 HG LEU 40 -2.305 14.374 14.374 295 1HD1 LEU 40 2HD1 LEU 40 -0.917 14.310 14.310 296 2HD1 LEU 40 3HD1 LEU 40 -2.338 14.686 14.686 297 3HD1 LEU 40 1HD1 LEU 40 -1.714 15.887 15.887 298 1HD2 LEU 40 1HD2 LEU 40 -4.785 14.711 14.711 299 2HD2 LEU 40 2HD2 LEU 40 -3.927 16.122 16.122 300 3HD2 LEU 40 3HD2 LEU 40 -4.710 14.984 14.984 301 H ILE 41 H ILE 41 -2.573 12.480 12.480 302 HA ILE 41 HA ILE 41 -5.067 13.858 13.858 303 HB ILE 41 HB ILE 41 -5.759 11.469 11.469 304 1HG1 ILE 41 1HG1 ILE 41 -5.869 13.138 13.138 305 2HG1 ILE 41 2HG1 ILE 41 -6.817 13.474 13.474 306 1HG2 ILE 41 1HG2 ILE 41 -3.615 10.497 10.497 307 2HG2 ILE 41 2HG2 ILE 41 -3.798 11.420 11.420 308 3HG2 ILE 41 3HG2 ILE 41 -4.973 10.162 10.162 309 1HD1 ILE 41 1HD1 ILE 41 -7.913 11.185 11.185 310 2HD1 ILE 41 2HD1 ILE 41 -7.023 10.901 10.901 311 3HD1 ILE 41 3HD1 ILE 41 -8.202 12.224 12.224 312 H MET 42 H MET 42 -2.607 14.757 14.757 313 HA MET 42 HA MET 42 -1.760 16.268 16.268 314 1HB MET 42 1HB MET 42 -1.053 14.011 14.011 315 2HB MET 42 2HB MET 42 -0.028 13.741 13.741 316 1HG MET 42 1HG MET 42 1.292 14.426 14.426 317 2HG MET 42 2HG MET 42 1.427 15.694 15.694 318 1HE MET 42 1HE MET 42 2.066 15.951 15.951 319 2HE MET 42 3HE MET 42 2.345 17.281 17.281 320 3HE MET 42 2HE MET 42 1.408 17.581 17.581 321 H GLU 43 H GLU 43 -0.265 14.480 14.480 322 HA GLU 43 HA GLU 43 1.774 16.233 16.233 323 1HB GLU 43 1HB GLU 43 0.128 14.031 14.031 324 2HB GLU 43 2HB GLU 43 1.570 14.655 14.655 325 1HG GLU 43 1HG GLU 43 2.929 13.822 13.822 326 2HG GLU 43 2HG GLU 43 1.479 13.264 13.264 327 HE1 GLU 43 HE2 GLU 43 0.865 10.541 10.541 328 H GLY 44 H GLY 44 -0.966 17.120 17.120 329 1HA GLY 44 1HA GLY 44 -0.323 19.537 19.537 330 2HA GLY 44 2HA GLY 44 -0.814 18.502 18.502 331 H LEU 45 H LEU 45 -1.941 19.777 19.777 332 HA LEU 45 HA LEU 45 -4.514 20.637 20.637 333 1HB LEU 45 1HB LEU 45 -5.959 19.709 19.709 334 2HB LEU 45 2HB LEU 45 -5.558 18.740 18.740 335 HG LEU 45 HG LEU 45 -3.897 17.411 17.411 336 1HD1 LEU 45 1HD2 LEU 45 -4.773 19.006 19.006 337 2HD1 LEU 45 2HD2 LEU 45 -3.820 17.502 17.502 338 3HD1 LEU 45 3HD2 LEU 45 -3.139 18.960 18.960 339 1HD2 LEU 45 1HD1 LEU 45 -6.257 16.638 16.638 340 2HD2 LEU 45 2HD1 LEU 45 -5.567 16.140 16.140 341 3HD2 LEU 45 3HD1 LEU 45 -6.699 17.511 17.511 342 H GLY 46 H GLY 46 -3.470 22.578 22.578 343 1HA GLY 46 1HA GLY 46 -4.085 24.375 24.375 344 2HA GLY 46 2HA GLY 46 -2.620 23.597 23.597 345 H LEU 47 H LEU 47 -0.739 23.585 23.585 346 HA LEU 47 HA LEU 47 -0.345 26.286 26.286 347 1HB LEU 47 1HB LEU 47 1.663 24.020 24.020 348 2HB LEU 47 2HB LEU 47 2.064 25.533 25.533 349 HG LEU 47 HG LEU 47 1.019 25.347 25.347 350 1HD1 LEU 47 3HD1 LEU 47 3.223 24.194 24.194 351 2HD1 LEU 47 1HD1 LEU 47 3.932 25.639 25.639 352 3HD1 LEU 47 2HD1 LEU 47 3.383 25.693 25.693 353 1HD2 LEU 47 2HD2 LEU 47 2.322 27.729 27.729 354 2HD2 LEU 47 3HD2 LEU 47 0.615 27.617 27.617 355 3HD2 LEU 47 1HD2 LEU 47 1.886 27.696 27.696 356 H ALA 48 H ALA 48 0.071 22.845 22.845 357 HA ALA 48 HA ALA 48 0.059 23.607 23.607 358 1HB ALA 48 2HB ALA 48 1.653 21.839 21.839 359 2HB ALA 48 3HB ALA 48 0.311 20.817 20.817 360 3HB ALA 48 1HB ALA 48 0.476 21.196 21.196 361 HXT ALA 48 HO OH 49 -3.271 21.554 21.554 Start of MODEL 13 1 1H LYS 1 2H LYS 1 -9.615 -9.039 -9.039 2 2H LYS 1 3H LYS 1 -8.762 -8.216 -8.216 3 3H LYS 1 1H LYS 1 -8.048 -9.451 -9.451 4 HA LYS 1 HA LYS 1 -9.547 -11.070 -11.070 5 1HB LYS 1 1HB LYS 1 -7.323 -10.607 -10.607 6 2HB LYS 1 2HB LYS 1 -8.049 -9.404 -9.404 7 1HG LYS 1 1HG LYS 1 -9.539 -11.283 -11.283 8 2HG LYS 1 2HG LYS 1 -8.716 -12.418 -12.418 9 1HD LYS 1 1HD LYS 1 -7.680 -12.668 -12.668 10 2HD LYS 1 2HD LYS 1 -6.497 -11.816 -11.816 11 1HE LYS 1 1HE LYS 1 -7.189 -9.616 -9.616 12 2HE LYS 1 2HE LYS 1 -8.392 -10.485 -10.485 13 1HZ LYS 1 1HZ LYS 1 -6.324 -10.122 -10.122 14 2HZ LYS 1 2HZ LYS 1 -5.460 -10.942 -10.942 15 H LYS 2 H LYS 2 -9.888 -8.316 -8.316 16 HA LYS 2 HA LYS 2 -12.832 -9.019 -9.019 17 1HB LYS 2 1HB LYS 2 -11.299 -9.043 -9.043 18 2HB LYS 2 2HB LYS 2 -11.049 -7.308 -7.308 19 1HG LYS 2 1HG LYS 2 -13.562 -6.973 -6.973 20 2HG LYS 2 2HG LYS 2 -13.769 -8.703 -8.703 21 1HD LYS 2 1HD LYS 2 -12.045 -6.905 -6.905 22 2HD LYS 2 2HD LYS 2 -13.725 -7.306 -7.306 23 1HE LYS 2 1HE LYS 2 -12.633 -8.799 -8.799 24 2HE LYS 2 2HE LYS 2 -13.082 -9.818 -9.818 25 1HZ LYS 2 1HZ LYS 2 -10.802 -9.601 -9.601 26 2HZ LYS 2 2HZ LYS 2 -10.847 -10.248 -10.248 27 H LYS 3 H LYS 3 -11.666 -5.725 -5.725 28 HA LYS 3 HA LYS 3 -12.455 -4.729 -4.729 29 1HB LYS 3 1HB LYS 3 -14.735 -4.946 -4.946 30 2HB LYS 3 2HB LYS 3 -14.206 -3.811 -3.811 31 1HG LYS 3 1HG LYS 3 -15.577 -2.614 -2.614 32 2HG LYS 3 2HG LYS 3 -13.944 -2.024 -2.024 33 1HD LYS 3 1HD LYS 3 -13.730 -3.505 -3.505 34 2HD LYS 3 2HD LYS 3 -15.346 -4.142 -4.142 35 1HE LYS 3 1HE LYS 3 -14.697 -1.157 -1.157 36 2HE LYS 3 2HE LYS 3 -15.138 -2.325 -2.325 37 1HZ LYS 3 1HZ LYS 3 -17.268 -2.637 -2.637 38 2HZ LYS 3 2HZ LYS 3 -17.032 -1.059 -1.059 39 H CYS 4 H CYS 4 -10.269 -4.324 -4.324 40 HA CYS 4 HA CYS 4 -8.325 -3.037 -3.037 41 1HB CYS 4 1HB CYS 4 -8.578 -0.807 -0.807 42 2HB CYS 4 2HB CYS 4 -9.699 -1.786 -1.786 43 H ILE 5 H ILE 5 -7.266 -1.061 -1.061 44 HA ILE 5 HA ILE 5 -7.567 -0.903 -0.903 45 HB ILE 5 HB ILE 5 -4.883 -0.764 -0.764 46 1HG1 ILE 5 1HG1 ILE 5 -6.328 -3.364 -3.364 47 2HG1 ILE 5 2HG1 ILE 5 -5.633 -2.832 -2.832 48 1HG2 ILE 5 3HG2 ILE 5 -5.087 -0.042 -0.042 49 2HG2 ILE 5 1HG2 ILE 5 -5.640 -1.693 -1.693 50 3HG2 ILE 5 2HG2 ILE 5 -3.984 -1.419 -1.419 51 1HD1 ILE 5 1HD1 ILE 5 -3.280 -2.984 -2.984 52 2HD1 ILE 5 2HD1 ILE 5 -3.993 -3.728 -3.728 53 3HD1 ILE 5 3HD1 ILE 5 -4.133 -4.538 -4.538 54 H ALA 6 H ALA 6 -7.927 1.229 1.229 55 HA ALA 6 HA ALA 6 -7.485 3.390 3.390 56 1HB ALA 6 2HB ALA 6 -9.551 3.282 3.282 57 2HB ALA 6 3HB ALA 6 -8.686 3.624 3.624 58 3HB ALA 6 1HB ALA 6 -8.740 4.839 4.839 59 H LYS 7 H LYS 7 -5.066 2.201 2.201 60 HA LYS 7 HA LYS 7 -2.935 2.799 2.799 61 1HB LYS 7 1HB LYS 7 -3.681 4.990 4.990 62 2HB LYS 7 2HB LYS 7 -2.082 4.310 4.310 63 1HG LYS 7 1HG LYS 7 -3.023 2.005 2.005 64 2HG LYS 7 2HG LYS 7 -4.363 2.875 2.875 65 1HD LYS 7 1HD LYS 7 -1.388 3.510 3.510 66 2HD LYS 7 2HD LYS 7 -2.262 2.385 2.385 67 1HE LYS 7 1HE LYS 7 -3.013 5.394 5.394 68 2HE LYS 7 2HE LYS 7 -2.004 4.769 4.769 69 1HZ LYS 7 1HZ LYS 7 -3.830 3.387 3.387 70 2HZ LYS 7 2HZ LYS 7 -4.265 4.963 4.963 71 H ASP 8 H ASP 8 -2.227 5.244 5.244 72 HA ASP 8 HA ASP 8 -0.316 5.789 5.789 73 1HB ASP 8 1HB ASP 8 -0.667 7.511 7.511 74 2HB ASP 8 2HB ASP 8 0.053 7.563 7.563 75 HD1 ASP 8 HD2 ASP 8 -2.434 9.225 9.225 76 H TYR 9 H TYR 9 0.554 3.808 3.808 77 HA TYR 9 HA TYR 9 1.964 2.527 2.527 78 1HB TYR 9 2HB TYR 9 1.431 3.058 3.058 79 2HB TYR 9 1HB TYR 9 2.628 1.988 1.988 80 HD1 TYR 9 HD1 TYR 9 4.483 3.077 3.077 81 HD2 TYR 9 HD2 TYR 9 2.031 5.440 5.440 82 HE1 TYR 9 HE1 TYR 9 6.095 4.917 4.917 83 HE2 TYR 9 HE2 TYR 9 3.611 7.279 7.279 84 HH TYR 9 HH TYR 9 6.594 6.984 6.984 85 H GLY 10 H GLY 10 -0.005 1.915 1.915 86 1HA GLY 10 1HA GLY 10 -2.351 0.576 0.576 87 2HA GLY 10 2HA GLY 10 -1.753 0.461 0.461 88 H ARG 11 H ARG 11 -2.025 -2.136 -2.136 89 HA ARG 11 HA ARG 11 0.315 -3.377 -3.377 90 1HB ARG 11 1HB ARG 11 -1.213 -3.060 -3.060 91 2HB ARG 11 2HB ARG 11 -2.495 -3.933 -3.933 92 1HG ARG 11 1HG ARG 11 -1.452 -5.346 -5.346 93 2HG ARG 11 2HG ARG 11 -1.172 -6.049 -6.049 94 1HD ARG 11 1HD ARG 11 1.183 -5.259 -5.259 95 2HD ARG 11 2HD ARG 11 0.934 -4.320 -4.320 96 1HH1 ARG 11 2HH2 ARG 11 2.997 -5.010 -5.010 97 2HH1 ARG 11 1HH2 ARG 11 3.861 -6.224 -6.224 98 1HH2 ARG 11 1HH1 ARG 11 1.261 -8.489 -8.489 99 2HH2 ARG 11 2HH1 ARG 11 2.938 -8.070 -8.070 100 H CYS 12 H CYS 12 0.354 -3.456 -3.456 101 HA CYS 12 HA CYS 12 -1.658 -4.850 -4.850 102 1HB CYS 12 2HB CYS 12 -0.431 -3.926 -3.926 103 2HB CYS 12 1HB CYS 12 -0.816 -2.790 -2.790 104 H LYS 13 H LYS 13 -0.895 -6.106 -6.106 105 HA LYS 13 HA LYS 13 1.442 -7.769 -7.769 106 1HB LYS 13 1HB LYS 13 -0.003 -9.023 -9.023 107 2HB LYS 13 2HB LYS 13 -1.112 -9.487 -9.487 108 1HG LYS 13 1HG LYS 13 1.894 -10.095 -10.095 109 2HG LYS 13 2HG LYS 13 0.923 -11.033 -11.033 110 1HD LYS 13 1HD LYS 13 -0.580 -11.817 -11.817 111 2HD LYS 13 2HD LYS 13 0.236 -10.801 -10.801 112 1HE LYS 13 1HE LYS 13 2.393 -12.091 -12.091 113 2HE LYS 13 2HE LYS 13 1.581 -13.124 -13.124 114 1HZ LYS 13 1HZ LYS 13 0.780 -12.839 -12.839 115 2HZ LYS 13 2HZ LYS 13 0.027 -13.794 -13.794 116 H TRP 14 H TRP 14 1.712 -8.224 -8.224 117 HA TRP 14 HA TRP 14 -0.459 -7.616 -7.616 118 1HB TRP 14 1HB TRP 14 2.578 -7.735 -7.735 119 2HB TRP 14 2HB TRP 14 1.644 -8.208 -8.208 120 HD1 TRP 14 HD1 TRP 14 1.968 -4.997 -4.997 121 HE1 TRP 14 HE1 TRP 14 1.014 -2.886 -2.886 122 HE3 TRP 14 HE3 TRP 14 0.172 -7.417 -7.417 123 HZ2 TRP 14 HZ2 TRP 14 -0.444 -2.478 -2.478 124 HZ3 TRP 14 HZ3 TRP 14 -1.098 -6.107 -6.107 125 HH2 TRP 14 HH2 TRP 14 -1.407 -3.679 -3.679 126 H GLY 15 H GLY 15 -1.759 -9.101 -9.101 127 1HA GLY 15 1HA GLY 15 -2.480 -11.488 -11.488 128 2HA GLY 15 2HA GLY 15 -1.083 -12.098 -12.098 129 H GLY 16 H GLY 16 -3.128 -9.428 -9.428 130 1HA GLY 16 2HA GLY 16 -4.629 -10.877 -10.877 131 2HA GLY 16 1HA GLY 16 -3.337 -9.746 -9.746 132 H THR 17 H THR 17 -4.925 -8.608 -8.608 133 HA THR 17 HA THR 17 -7.051 -7.146 -7.146 134 HB THR 17 HB THR 17 -6.078 -5.372 -5.372 135 HG1 THR 17 HG1 THR 17 -6.901 -6.758 -6.758 136 1HG2 THR 17 2HG2 THR 17 -8.834 -6.449 -6.449 137 2HG2 THR 17 3HG2 THR 17 -8.377 -5.214 -5.214 138 3HG2 THR 17 1HG2 THR 17 -8.067 -4.943 -4.943 139 HA PRO 18 HA PRO 18 -4.326 -4.706 -4.706 140 1HB PRO 18 1HB PRO 18 -6.049 -2.730 -2.730 141 2HB PRO 18 2HB PRO 18 -6.168 -4.446 -4.446 142 1HG PRO 18 1HG PRO 18 -7.582 -3.033 -3.033 143 2HG PRO 18 2HG PRO 18 -8.429 -3.811 -3.811 144 1HD PRO 18 1HD PRO 18 -8.035 -5.328 -5.328 145 2HD PRO 18 2HD PRO 18 -7.395 -6.042 -6.042 146 H CYS 19 H CYS 19 -5.956 -2.847 -2.847 147 HA CYS 19 HA CYS 19 -5.425 -0.851 -0.851 148 1HB CYS 19 1HB CYS 19 -3.098 -0.146 -0.146 149 2HB CYS 19 2HB CYS 19 -3.760 0.866 0.866 150 H CYS 20 H CYS 20 -6.169 1.194 1.194 151 HA CYS 20 HA CYS 20 -8.330 0.820 0.820 152 1HB CYS 20 1HB CYS 20 -8.497 1.483 1.483 153 2HB CYS 20 2HB CYS 20 -8.750 3.015 3.015 154 H ARG 21 H ARG 21 -6.744 3.946 3.946 155 HA ARG 21 HA ARG 21 -7.879 4.997 4.997 156 1HB ARG 21 1HB ARG 21 -7.109 6.609 6.609 157 2HB ARG 21 2HB ARG 21 -7.914 7.190 7.190 158 1HG ARG 21 1HG ARG 21 -9.880 5.542 5.542 159 2HG ARG 21 2HG ARG 21 -9.055 5.232 5.232 160 1HD ARG 21 1HD ARG 21 -10.713 6.869 6.869 161 2HD ARG 21 2HD ARG 21 -9.157 7.698 7.698 162 1HH1 ARG 21 2HH2 ARG 21 -10.822 9.170 9.170 163 2HH1 ARG 21 1HH2 ARG 21 -11.586 10.717 10.717 164 1HH2 ARG 21 1HH1 ARG 21 -11.167 9.854 9.854 165 2HH2 ARG 21 2HH1 ARG 21 -11.767 11.075 11.075 166 H GLY 22 H GLY 22 -5.804 3.834 3.834 167 1HA GLY 22 1HA GLY 22 -4.005 4.397 4.397 168 2HA GLY 22 2HA GLY 22 -3.976 6.044 6.044 169 H ARG 23 H ARG 23 -2.727 2.834 2.834 170 HA ARG 23 HA ARG 23 -1.233 3.577 3.577 171 1HB ARG 23 1HB ARG 23 -1.232 1.316 1.316 172 2HB ARG 23 2HB ARG 23 -2.839 1.731 1.731 173 1HG ARG 23 1HG ARG 23 -0.896 0.259 0.259 174 2HG ARG 23 2HG ARG 23 -1.739 -0.578 -0.578 175 1HD ARG 23 1HD ARG 23 -3.976 0.280 0.280 176 2HD ARG 23 2HD ARG 23 -3.083 0.939 0.939 177 1HH1 ARG 23 2HH2 ARG 23 -5.312 -0.035 -0.035 178 2HH1 ARG 23 1HH2 ARG 23 -5.979 -1.445 -1.445 179 1HH2 ARG 23 1HH1 ARG 23 -3.163 -3.378 -3.378 180 2HH2 ARG 23 2HH1 ARG 23 -4.843 -3.210 -3.210 181 H GLY 24 H GLY 24 0.611 2.476 2.476 182 1HA GLY 24 1HA GLY 24 2.601 1.543 1.543 183 2HA GLY 24 2HA GLY 24 3.191 2.899 2.899 184 H CYS 25 H CYS 25 2.826 -0.015 -0.015 185 HA CYS 25 HA CYS 25 2.775 -0.679 -0.679 186 1HB CYS 25 1HB CYS 25 0.974 -1.903 -1.903 187 2HB CYS 25 2HB CYS 25 2.044 -2.489 -2.489 188 H ILE 26 H ILE 26 4.865 -0.238 -0.238 189 HA ILE 26 HA ILE 26 7.064 -2.038 -2.038 190 HB ILE 26 HB ILE 26 7.326 0.048 0.048 191 1HG1 ILE 26 1HG1 ILE 26 7.059 1.361 1.361 192 2HG1 ILE 26 2HG1 ILE 26 8.776 1.362 1.362 193 1HG2 ILE 26 3HG2 ILE 26 9.438 -1.812 -1.812 194 2HG2 ILE 26 1HG2 ILE 26 9.833 -0.288 -0.288 195 3HG2 ILE 26 2HG2 ILE 26 8.885 -1.556 -1.556 196 1HD1 ILE 26 2HD1 ILE 26 9.071 -0.397 -0.397 197 2HD1 ILE 26 3HD1 ILE 26 7.318 -0.280 -0.280 198 3HD1 ILE 26 1HD1 ILE 26 8.351 1.139 1.139 199 H CYS 27 H CYS 27 7.861 -3.479 -3.479 200 HA CYS 27 HA CYS 27 6.187 -4.455 -4.455 201 1HB CYS 27 1HB CYS 27 7.144 -6.201 -6.201 202 2HB CYS 27 2HB CYS 27 6.183 -6.742 -6.742 203 H SER 28 H SER 28 7.105 -6.879 -6.879 204 HA SER 28 HA SER 28 9.861 -6.738 -6.738 205 1HB SER 28 1HB SER 28 8.783 -5.538 -5.538 206 2HB SER 28 2HB SER 28 7.602 -6.788 -6.788 207 HG SER 28 HG SER 28 9.398 -8.097 -8.097 208 H ILE 29 H ILE 29 10.038 -8.339 -8.339 209 HA ILE 29 HA ILE 29 10.923 -10.746 -10.746 210 HB ILE 29 HB ILE 29 8.373 -10.863 -10.863 211 1HG1 ILE 29 1HG1 ILE 29 11.177 -10.958 -10.958 212 2HG1 ILE 29 2HG1 ILE 29 10.697 -9.416 -9.416 213 1HG2 ILE 29 3HG2 ILE 29 10.621 -12.946 -12.946 214 2HG2 ILE 29 1HG2 ILE 29 9.529 -12.911 -12.911 215 3HG2 ILE 29 2HG2 ILE 29 8.870 -13.195 -13.195 216 1HD1 ILE 29 2HD1 ILE 29 9.030 -10.974 -10.974 217 2HD1 ILE 29 3HD1 ILE 29 10.108 -9.587 -9.587 218 3HD1 ILE 29 1HD1 ILE 29 8.645 -9.360 -9.360 219 H MET 30 H MET 30 10.169 -10.111 -10.111 220 HA MET 30 HA MET 30 10.009 -11.116 -11.116 221 1HB MET 30 1HB MET 30 10.644 -13.337 -13.337 222 2HB MET 30 2HB MET 30 8.930 -13.690 -13.690 223 1HG MET 30 1HG MET 30 9.473 -14.791 -14.791 224 2HG MET 30 2HG MET 30 8.999 -13.281 -13.281 225 1HE MET 30 3HE MET 30 10.389 -13.803 -13.803 226 2HE MET 30 2HE MET 30 12.115 -14.271 -14.271 227 3HE MET 30 1HE MET 30 10.892 -15.374 -15.374 228 H GLY 31 H GLY 31 7.990 -9.341 -9.341 229 1HA GLY 31 1HA GLY 31 5.967 -8.492 -8.492 230 2HA GLY 31 2HA GLY 31 5.904 -9.914 -9.914 231 H THR 32 H THR 32 5.664 -9.087 -9.087 232 HA THR 32 HA THR 32 3.181 -10.790 -10.790 233 HB THR 32 HB THR 32 4.283 -11.909 -11.909 234 HG1 THR 32 HG1 THR 32 6.009 -10.541 -10.541 235 1HG2 THR 32 2HG2 THR 32 4.075 -13.230 -13.230 236 2HG2 THR 32 3HG2 THR 32 5.709 -12.669 -12.669 237 3HG2 THR 32 1HG2 THR 32 5.484 -13.714 -13.714 238 H ASN 33 H ASN 33 5.277 -9.582 -9.582 239 HA ASN 33 HA ASN 33 3.573 -8.106 -8.106 240 1HB ASN 33 2HB ASN 33 6.557 -8.665 -8.665 241 2HB ASN 33 1HB ASN 33 6.312 -7.590 -7.590 242 1HD2 ASN 33 1HD2 ASN 33 5.367 -10.065 -10.065 243 2HD2 ASN 33 2HD2 ASN 33 5.256 -8.292 -8.292 244 H CYS 34 H CYS 34 3.746 -7.187 -7.187 245 HA CYS 34 HA CYS 34 5.219 -4.847 -4.847 246 1HB CYS 34 1HB CYS 34 3.745 -6.266 -6.266 247 2HB CYS 34 2HB CYS 34 2.478 -5.153 -5.153 248 H GLU 35 H GLU 35 3.918 -3.056 -3.056 249 HA GLU 35 HA GLU 35 2.016 -1.606 -1.606 250 1HB GLU 35 1HB GLU 35 4.798 -0.220 -0.220 251 2HB GLU 35 2HB GLU 35 3.350 0.577 0.577 252 1HG GLU 35 1HG GLU 35 3.224 -1.041 -1.041 253 2HG GLU 35 2HG GLU 35 4.736 -1.778 -1.778 254 HE2 GLU 35 HE2 GLU 35 5.044 1.030 1.030 255 H CYS 36 H CYS 36 1.153 0.438 0.438 256 HA CYS 36 HA CYS 36 1.743 0.531 0.531 257 1HB CYS 36 1HB CYS 36 -0.965 1.203 1.203 258 2HB CYS 36 2HB CYS 36 -0.280 1.738 1.738 259 H LYS 37 H LYS 37 3.510 1.836 1.836 260 HA LYS 37 HA LYS 37 3.713 3.784 3.784 261 1HB LYS 37 1HB LYS 37 5.327 3.569 3.569 262 2HB LYS 37 2HB LYS 37 5.692 4.773 4.773 263 1HG LYS 37 1HG LYS 37 5.979 2.986 2.986 264 2HG LYS 37 2HG LYS 37 5.563 1.752 1.752 265 1HD LYS 37 1HD LYS 37 7.923 1.675 1.675 266 2HD LYS 37 2HD LYS 37 7.562 2.335 2.335 267 1HE LYS 37 1HE LYS 37 9.492 3.449 3.449 268 2HE LYS 37 2HE LYS 37 8.193 4.615 4.615 269 1HZ LYS 37 1HZ LYS 37 7.688 4.439 4.439 270 2HZ LYS 37 2HZ LYS 37 8.873 3.334 3.334 271 HA PRO 38 HA PRO 38 0.949 6.890 6.890 272 1HB PRO 38 1HB PRO 38 3.176 9.024 9.024 273 2HB PRO 38 2HB PRO 38 1.603 9.067 9.067 274 1HG PRO 38 1HG PRO 38 3.865 8.179 8.179 275 2HG PRO 38 2HG PRO 38 2.294 7.420 7.420 276 1HD PRO 38 1HD PRO 38 4.611 6.287 6.287 277 2HD PRO 38 2HD PRO 38 3.231 5.465 5.465 278 H ARG 39 H ARG 39 3.506 7.940 7.940 279 HA ARG 39 HA ARG 39 1.355 8.781 8.781 280 1HB ARG 39 1HB ARG 39 2.778 10.819 10.819 281 2HB ARG 39 2HB ARG 39 1.725 10.861 10.861 282 1HG ARG 39 1HG ARG 39 3.729 12.088 12.088 283 2HG ARG 39 2HG ARG 39 3.542 10.743 10.743 284 1HD ARG 39 1HD ARG 39 5.888 11.009 11.009 285 2HD ARG 39 2HD ARG 39 5.348 9.468 9.468 286 1HH1 ARG 39 2HH2 ARG 39 7.397 9.240 9.240 287 2HH1 ARG 39 1HH2 ARG 39 8.503 9.318 9.318 288 1HH2 ARG 39 1HH1 ARG 39 6.599 11.695 11.695 289 2HH2 ARG 39 2HH1 ARG 39 8.080 10.611 10.611 290 H LEU 40 H LEU 40 1.546 7.760 7.760 291 HA LEU 40 HA LEU 40 4.332 7.146 7.146 292 1HB LEU 40 1HB LEU 40 2.978 5.160 5.160 293 2HB LEU 40 2HB LEU 40 1.805 5.827 5.827 294 HG LEU 40 HG LEU 40 4.746 5.989 5.989 295 1HD1 LEU 40 3HD2 LEU 40 4.706 3.688 3.688 296 2HD1 LEU 40 1HD2 LEU 40 3.304 3.256 3.256 297 3HD1 LEU 40 2HD2 LEU 40 4.879 3.629 3.629 298 1HD2 LEU 40 2HD1 LEU 40 3.024 6.799 6.799 299 2HD2 LEU 40 3HD1 LEU 40 3.877 5.405 5.405 300 3HD2 LEU 40 1HD1 LEU 40 2.230 5.204 5.204 301 H ILE 41 H ILE 41 4.852 8.724 8.724 302 HA ILE 41 HA ILE 41 3.791 9.908 9.908 303 HB ILE 41 HB ILE 41 2.464 11.341 11.341 304 1HG1 ILE 41 1HG1 ILE 41 4.568 13.059 13.059 305 2HG1 ILE 41 2HG1 ILE 41 3.375 12.088 12.088 306 1HG2 ILE 41 1HG2 ILE 41 3.951 11.545 11.545 307 2HG2 ILE 41 2HG2 ILE 41 5.023 12.647 12.647 308 3HG2 ILE 41 3HG2 ILE 41 3.343 13.109 13.109 309 1HD1 ILE 41 1HD1 ILE 41 1.491 13.367 13.367 310 2HD1 ILE 41 2HD1 ILE 41 2.695 14.420 14.420 311 3HD1 ILE 41 3HD1 ILE 41 2.562 14.396 14.396 312 H MET 42 H MET 42 5.644 8.465 8.465 313 HA MET 42 HA MET 42 7.825 8.031 8.031 314 1HB MET 42 1HB MET 42 7.957 10.451 10.451 315 2HB MET 42 2HB MET 42 8.845 10.868 10.868 316 1HG MET 42 1HG MET 42 9.616 8.738 8.738 317 2HG MET 42 2HG MET 42 10.365 10.323 10.323 318 1HE MET 42 2HE MET 42 12.355 10.832 10.832 319 2HE MET 42 1HE MET 42 11.127 10.894 10.894 320 3HE MET 42 3HE MET 42 12.627 9.950 9.950 321 H GLU 43 H GLU 43 7.403 6.690 6.690 322 HA GLU 43 HA GLU 43 8.989 7.381 7.381 323 1HB GLU 43 1HB GLU 43 6.710 7.325 7.325 324 2HB GLU 43 2HB GLU 43 6.428 5.983 5.983 325 1HG GLU 43 1HG GLU 43 7.526 4.545 4.545 326 2HG GLU 43 2HG GLU 43 8.076 5.608 5.608 327 HE2 GLU 43 HE2 GLU 43 5.014 5.695 5.695 328 H GLY 44 H GLY 44 8.566 4.456 4.456 329 1HA GLY 44 1HA GLY 44 10.954 3.825 3.825 330 2HA GLY 44 2HA GLY 44 11.088 3.209 3.209 331 H LEU 45 H LEU 45 8.497 3.236 3.236 332 HA LEU 45 HA LEU 45 7.112 1.667 1.667 333 1HB LEU 45 1HB LEU 45 9.396 1.274 1.274 334 2HB LEU 45 2HB LEU 45 9.569 -0.144 -0.144 335 HG LEU 45 HG LEU 45 7.358 -1.033 -1.033 336 1HD1 LEU 45 1HD2 LEU 45 7.748 1.377 1.377 337 2HD1 LEU 45 2HD2 LEU 45 6.632 0.015 0.015 338 3HD1 LEU 45 3HD2 LEU 45 6.360 1.100 1.100 339 1HD2 LEU 45 1HD1 LEU 45 9.589 -1.846 -1.846 340 2HD2 LEU 45 2HD1 LEU 45 8.441 -1.768 -1.768 341 3HD2 LEU 45 3HD1 LEU 45 9.696 -0.515 -0.515 342 H GLY 46 H GLY 46 5.661 1.298 1.298 343 1HA GLY 46 1HA GLY 46 5.793 -1.441 -1.441 344 2HA GLY 46 2HA GLY 46 4.882 -0.070 -0.070 345 H LEU 47 H LEU 47 5.219 -1.822 -1.822 346 HA LEU 47 HA LEU 47 2.200 -2.164 -2.164 347 1HB LEU 47 1HB LEU 47 4.051 -1.190 -1.190 348 2HB LEU 47 2HB LEU 47 2.367 -1.606 -1.606 349 HG LEU 47 HG LEU 47 3.309 0.674 0.674 350 1HD1 LEU 47 2HD1 LEU 47 3.887 1.156 1.156 351 2HD1 LEU 47 3HD1 LEU 47 2.205 0.849 0.849 352 3HD1 LEU 47 1HD1 LEU 47 2.590 2.223 2.223 353 1HD2 LEU 47 2HD2 LEU 47 1.030 -0.179 -0.179 354 2HD2 LEU 47 3HD2 LEU 47 0.917 1.436 1.436 355 3HD2 LEU 47 1HD2 LEU 47 0.460 0.008 0.008 356 H ALA 48 H ALA 48 5.204 -3.813 -3.813 357 HA ALA 48 HA ALA 48 4.071 -5.984 -5.984 358 1HB ALA 48 2HB ALA 48 6.478 -5.377 -5.377 359 2HB ALA 48 3HB ALA 48 6.795 -5.802 -5.802 360 3HB ALA 48 1HB ALA 48 6.310 -7.059 -7.059 361 HXT ALA 48 HO OH 49 2.868 -8.093 -8.093 Start of MODEL 14 1 1H LYS 1 1H LYS 1 -8.264 -11.370 -11.370 2 2H LYS 1 2H LYS 1 -7.063 -10.389 -10.389 3 3H LYS 1 3H LYS 1 -7.359 -11.842 -11.842 4 HA LYS 1 HA LYS 1 -9.537 -11.141 -11.141 5 1HB LYS 1 1HB LYS 1 -7.339 -9.143 -9.143 6 2HB LYS 1 2HB LYS 1 -8.853 -9.336 -9.336 7 1HG LYS 1 1HG LYS 1 -6.701 -11.530 -11.530 8 2HG LYS 1 2HG LYS 1 -6.888 -10.432 -10.432 9 1HD LYS 1 1HD LYS 1 -9.215 -11.345 -11.345 10 2HD LYS 1 2HD LYS 1 -9.006 -12.492 -12.492 11 1HE LYS 1 1HE LYS 1 -7.008 -13.517 -13.517 12 2HE LYS 1 2HE LYS 1 -7.208 -12.366 -12.366 13 1HZ LYS 1 1HZ LYS 1 -9.400 -13.279 -13.279 14 2HZ LYS 1 2HZ LYS 1 -8.250 -14.435 -14.435 15 H LYS 2 H LYS 2 -11.231 -9.929 -9.929 16 HA LYS 2 HA LYS 2 -11.104 -7.846 -7.846 17 1HB LYS 2 1HB LYS 2 -13.533 -9.004 -9.004 18 2HB LYS 2 2HB LYS 2 -13.642 -7.877 -7.877 19 1HG LYS 2 1HG LYS 2 -12.479 -10.722 -10.722 20 2HG LYS 2 2HG LYS 2 -14.102 -10.229 -10.229 21 1HD LYS 2 1HD LYS 2 -13.143 -8.668 -8.668 22 2HD LYS 2 2HD LYS 2 -11.514 -9.203 -9.203 23 1HE LYS 2 1HE LYS 2 -12.121 -11.588 -11.588 24 2HE LYS 2 2HE LYS 2 -13.751 -11.055 -11.055 25 1HZ LYS 2 1HZ LYS 2 -11.244 -10.063 -10.063 26 2HZ LYS 2 2HZ LYS 2 -12.749 -9.573 -9.573 27 H LYS 3 H LYS 3 -11.606 -5.756 -5.756 28 HA LYS 3 HA LYS 3 -12.104 -3.641 -3.641 29 1HB LYS 3 1HB LYS 3 -13.171 -4.768 -4.768 30 2HB LYS 3 2HB LYS 3 -13.230 -3.093 -3.093 31 1HG LYS 3 1HG LYS 3 -14.620 -3.728 -3.728 32 2HG LYS 3 2HG LYS 3 -14.590 -5.417 -5.417 33 1HD LYS 3 1HD LYS 3 -15.725 -4.771 -4.771 34 2HD LYS 3 2HD LYS 3 -15.773 -3.086 -3.086 35 1HE LYS 3 1HE LYS 3 -17.206 -3.761 -3.761 36 2HE LYS 3 2HE LYS 3 -17.161 -5.445 -5.445 37 1HZ LYS 3 1HZ LYS 3 -18.247 -4.774 -4.774 38 2HZ LYS 3 2HZ LYS 3 -19.149 -4.375 -4.375 39 H CYS 4 H CYS 4 -10.255 -2.622 -2.622 40 HA CYS 4 HA CYS 4 -7.744 -2.858 -2.858 41 1HB CYS 4 2HB CYS 4 -7.868 -0.560 -0.560 42 2HB CYS 4 1HB CYS 4 -8.772 -0.852 -0.852 43 H ILE 5 H ILE 5 -6.568 -1.161 -1.161 44 HA ILE 5 HA ILE 5 -6.963 -1.474 -1.474 45 HB ILE 5 HB ILE 5 -4.501 -0.637 -0.637 46 1HG1 ILE 5 1HG1 ILE 5 -5.058 -2.963 -2.963 47 2HG1 ILE 5 2HG1 ILE 5 -3.478 -2.732 -2.732 48 1HG2 ILE 5 3HG2 ILE 5 -4.854 -1.138 -1.138 49 2HG2 ILE 5 1HG2 ILE 5 -3.273 -0.948 -0.948 50 3HG2 ILE 5 2HG2 ILE 5 -4.443 0.398 0.398 51 1HD1 ILE 5 2HD1 ILE 5 -6.043 -3.769 -3.769 52 2HD1 ILE 5 3HD1 ILE 5 -4.612 -4.728 -4.728 53 3HD1 ILE 5 1HD1 ILE 5 -4.470 -3.547 -3.547 54 H ALA 6 H ALA 6 -8.036 0.444 0.444 55 HA ALA 6 HA ALA 6 -7.654 3.088 3.088 56 1HB ALA 6 2HB ALA 6 -9.989 2.361 2.361 57 2HB ALA 6 3HB ALA 6 -9.931 2.319 2.319 58 3HB ALA 6 1HB ALA 6 -9.733 3.863 3.863 59 H LYS 7 H LYS 7 -5.517 2.768 2.768 60 HA LYS 7 HA LYS 7 -5.193 4.698 4.698 61 1HB LYS 7 1HB LYS 7 -5.726 2.559 2.559 62 2HB LYS 7 2HB LYS 7 -4.419 1.721 1.721 63 1HG LYS 7 1HG LYS 7 -2.747 3.271 3.271 64 2HG LYS 7 2HG LYS 7 -4.043 4.135 4.135 65 1HD LYS 7 1HD LYS 7 -3.397 1.133 1.133 66 2HD LYS 7 2HD LYS 7 -2.771 2.424 2.424 67 1HE LYS 7 1HE LYS 7 -5.135 3.048 3.048 68 2HE LYS 7 2HE LYS 7 -5.774 1.727 1.727 69 1HZ LYS 7 1HZ LYS 7 -4.523 0.164 0.164 70 2HZ LYS 7 2HZ LYS 7 -5.533 1.048 1.048 71 H ASP 8 H ASP 8 -3.481 5.826 5.826 72 HA ASP 8 HA ASP 8 -1.353 4.856 4.856 73 1HB ASP 8 1HB ASP 8 -0.018 6.899 6.899 74 2HB ASP 8 2HB ASP 8 -1.513 7.228 7.228 75 HD2 ASP 8 HD2 ASP 8 -0.607 8.600 8.600 76 H TYR 9 H TYR 9 0.474 3.518 3.518 77 HA TYR 9 HA TYR 9 2.112 2.641 2.641 78 1HB TYR 9 2HB TYR 9 1.851 4.168 4.168 79 2HB TYR 9 1HB TYR 9 3.282 3.704 3.704 80 HD1 TYR 9 HD1 TYR 9 2.016 5.689 5.689 81 HD2 TYR 9 HD2 TYR 9 3.060 6.154 6.154 82 HE1 TYR 9 HE1 TYR 9 2.704 7.894 7.894 83 HE2 TYR 9 HE2 TYR 9 3.756 8.437 8.437 84 HH TYR 9 HH TYR 9 3.475 9.837 9.837 85 H GLY 10 H GLY 10 0.084 1.496 1.496 86 1HA GLY 10 1HA GLY 10 -1.395 0.442 0.442 87 2HA GLY 10 2HA GLY 10 -1.806 0.059 0.059 88 H ARG 11 H ARG 11 -1.653 -2.203 -2.203 89 HA ARG 11 HA ARG 11 0.982 -3.494 -3.494 90 1HB ARG 11 1HB ARG 11 -1.320 -4.199 -4.199 91 2HB ARG 11 2HB ARG 11 0.115 -5.174 -5.174 92 1HG ARG 11 1HG ARG 11 0.087 -2.315 -2.315 93 2HG ARG 11 2HG ARG 11 0.164 -3.797 -3.797 94 1HD ARG 11 1HD ARG 11 2.396 -4.389 -4.389 95 2HD ARG 11 2HD ARG 11 2.326 -2.965 -2.965 96 1HH1 ARG 11 2HH2 ARG 11 4.593 -3.211 -3.211 97 2HH1 ARG 11 1HH2 ARG 11 5.771 -2.282 -2.282 98 1HH2 ARG 11 1HH1 ARG 11 3.293 -1.096 -1.096 99 2HH2 ARG 11 2HH1 ARG 11 5.079 -1.160 -1.160 100 H CYS 12 H CYS 12 0.319 -3.428 -3.428 101 HA CYS 12 HA CYS 12 -1.989 -4.934 -4.934 102 1HB CYS 12 2HB CYS 12 -1.326 -3.880 -3.880 103 2HB CYS 12 1HB CYS 12 -1.250 -2.704 -2.704 104 H LYS 13 H LYS 13 -1.381 -5.967 -5.967 105 HA LYS 13 HA LYS 13 1.071 -7.698 -7.698 106 1HB LYS 13 1HB LYS 13 -0.763 -9.020 -9.020 107 2HB LYS 13 2HB LYS 13 -1.627 -9.199 -9.199 108 1HG LYS 13 1HG LYS 13 0.559 -10.297 -10.297 109 2HG LYS 13 2HG LYS 13 1.217 -10.211 -10.211 110 1HD LYS 13 1HD LYS 13 -1.291 -11.734 -11.734 111 2HD LYS 13 2HD LYS 13 0.285 -12.445 -12.445 112 1HE LYS 13 1HE LYS 13 -1.501 -11.195 -11.195 113 2HE LYS 13 2HE LYS 13 -1.353 -12.914 -12.914 114 1HZ LYS 13 1HZ LYS 13 0.970 -12.825 -12.825 115 2HZ LYS 13 2HZ LYS 13 0.026 -12.305 -12.305 116 H TRP 14 H TRP 14 1.623 -8.426 -8.426 117 HA TRP 14 HA TRP 14 0.019 -7.541 -7.541 118 1HB TRP 14 1HB TRP 14 3.037 -7.941 -7.941 119 2HB TRP 14 2HB TRP 14 2.281 -8.247 -8.247 120 HD1 TRP 14 HD1 TRP 14 0.692 -5.081 -5.081 121 HE1 TRP 14 HE1 TRP 14 1.386 -2.952 -2.952 122 HE3 TRP 14 HE3 TRP 14 4.397 -7.273 -7.273 123 HZ2 TRP 14 HZ2 TRP 14 3.402 -2.386 -2.386 124 HZ3 TRP 14 HZ3 TRP 14 5.716 -5.837 -5.837 125 HH2 TRP 14 HH2 TRP 14 5.230 -3.433 -3.433 126 H GLY 15 H GLY 15 -1.370 -9.081 -9.081 127 1HA GLY 15 1HA GLY 15 -1.452 -11.709 -11.709 128 2HA GLY 15 2HA GLY 15 -0.748 -11.962 -11.962 129 H GLY 16 H GLY 16 -1.835 -10.405 -10.405 130 1HA GLY 16 1HA GLY 16 -4.804 -11.008 -11.008 131 2HA GLY 16 2HA GLY 16 -3.688 -10.166 -10.166 132 H THR 17 H THR 17 -5.106 -8.683 -8.683 133 HA THR 17 HA THR 17 -6.486 -7.012 -7.012 134 HB THR 17 HB THR 17 -5.672 -5.180 -5.180 135 HG1 THR 17 HG1 THR 17 -6.942 -7.629 -7.629 136 1HG2 THR 17 1HG2 THR 17 -7.577 -4.805 -4.805 137 2HG2 THR 17 2HG2 THR 17 -8.435 -6.185 -6.185 138 3HG2 THR 17 3HG2 THR 17 -7.939 -4.811 -4.811 139 HA PRO 18 HA PRO 18 -3.084 -4.269 -4.269 140 1HB PRO 18 1HB PRO 18 -4.637 -2.489 -2.489 141 2HB PRO 18 2HB PRO 18 -4.652 -4.190 -4.190 142 1HG PRO 18 1HG PRO 18 -6.543 -2.880 -2.880 143 2HG PRO 18 2HG PRO 18 -7.090 -3.483 -3.483 144 1HD PRO 18 1HD PRO 18 -7.144 -5.232 -5.232 145 2HD PRO 18 2HD PRO 18 -6.242 -5.809 -5.809 146 H CYS 19 H CYS 19 -4.334 -1.588 -1.588 147 HA CYS 19 HA CYS 19 -4.684 -0.746 -0.746 148 1HB CYS 19 1HB CYS 19 -2.230 -0.508 -0.508 149 2HB CYS 19 2HB CYS 19 -2.355 0.886 0.886 150 H CYS 20 H CYS 20 -5.603 1.168 1.168 151 HA CYS 20 HA CYS 20 -7.540 1.298 1.298 152 1HB CYS 20 1HB CYS 20 -7.994 1.276 1.276 153 2HB CYS 20 2HB CYS 20 -8.321 2.883 2.883 154 H ARG 21 H ARG 21 -6.282 4.176 4.176 155 HA ARG 21 HA ARG 21 -7.695 5.908 5.908 156 1HB ARG 21 1HB ARG 21 -6.482 6.704 6.704 157 2HB ARG 21 2HB ARG 21 -7.435 7.729 7.729 158 1HG ARG 21 1HG ARG 21 -9.421 6.202 6.202 159 2HG ARG 21 2HG ARG 21 -8.521 5.142 5.142 160 1HD ARG 21 1HD ARG 21 -9.072 8.111 8.111 161 2HD ARG 21 2HD ARG 21 -10.107 6.766 6.766 162 1HH1 ARG 21 2HH2 ARG 21 -10.222 8.138 8.138 163 2HH1 ARG 21 1HH2 ARG 21 -9.665 8.200 8.200 164 1HH2 ARG 21 1HH1 ARG 21 -6.790 6.405 6.405 165 2HH2 ARG 21 2HH1 ARG 21 -7.850 7.284 7.284 166 H GLY 22 H GLY 22 -5.965 5.108 5.108 167 1HA GLY 22 1HA GLY 22 -4.347 5.848 5.848 168 2HA GLY 22 2HA GLY 22 -4.225 7.397 7.397 169 H ARG 23 H ARG 23 -3.432 3.965 3.965 170 HA ARG 23 HA ARG 23 -0.758 4.761 4.761 171 1HB ARG 23 1HB ARG 23 -3.030 3.122 3.122 172 2HB ARG 23 2HB ARG 23 -1.374 2.922 2.922 173 1HG ARG 23 1HG ARG 23 -1.118 5.188 5.188 174 2HG ARG 23 2HG ARG 23 -2.599 5.705 5.705 175 1HD ARG 23 1HD ARG 23 -3.913 4.091 4.091 176 2HD ARG 23 2HD ARG 23 -2.428 3.883 3.883 177 1HH1 ARG 23 2HH2 ARG 23 -5.171 4.290 4.290 178 2HH1 ARG 23 1HH2 ARG 23 -6.059 5.497 5.497 179 1HH2 ARG 23 1HH1 ARG 23 -3.659 7.936 7.936 180 2HH2 ARG 23 2HH1 ARG 23 -5.258 7.423 7.423 181 H GLY 24 H GLY 24 0.495 2.985 2.985 182 1HA GLY 24 1HA GLY 24 0.575 0.618 0.618 183 2HA GLY 24 2HA GLY 24 1.988 1.604 1.604 184 H CYS 25 H CYS 25 0.744 -0.614 -0.614 185 HA CYS 25 HA CYS 25 1.622 -0.715 -0.715 186 1HB CYS 25 1HB CYS 25 -0.262 -2.095 -2.095 187 2HB CYS 25 2HB CYS 25 0.362 -2.809 -2.809 188 H ILE 26 H ILE 26 3.809 -0.140 -0.140 189 HA ILE 26 HA ILE 26 5.797 -1.977 -1.977 190 HB ILE 26 HB ILE 26 6.432 0.208 0.208 191 1HG1 ILE 26 1HG1 ILE 26 5.586 1.363 1.363 192 2HG1 ILE 26 2HG1 ILE 26 7.321 1.554 1.554 193 1HG2 ILE 26 3HG2 ILE 26 8.301 -1.618 -1.618 194 2HG2 ILE 26 1HG2 ILE 26 8.845 -0.052 -0.052 195 3HG2 ILE 26 2HG2 ILE 26 8.178 -1.326 -1.326 196 1HD1 ILE 26 3HD1 ILE 26 7.460 -0.259 -0.259 197 2HD1 ILE 26 1HD1 ILE 26 5.676 -0.342 -0.342 198 3HD1 ILE 26 2HD1 ILE 26 6.485 1.161 1.161 199 H CYS 27 H CYS 27 6.902 -3.309 -3.309 200 HA CYS 27 HA CYS 27 5.986 -4.336 -4.336 201 1HB CYS 27 1HB CYS 27 6.449 -6.136 -6.136 202 2HB CYS 27 2HB CYS 27 5.863 -6.607 -6.607 203 H SER 28 H SER 28 7.370 -6.549 -6.549 204 HA SER 28 HA SER 28 10.030 -5.441 -5.441 205 1HB SER 28 1HB SER 28 8.126 -7.728 -7.728 206 2HB SER 28 2HB SER 28 9.578 -7.292 -7.292 207 HG SER 28 HG SER 28 7.418 -5.535 -5.535 208 H ILE 29 H ILE 29 10.909 -8.056 -8.056 209 HA ILE 29 HA ILE 29 12.374 -8.714 -8.714 210 HB ILE 29 HB ILE 29 12.036 -10.164 -10.164 211 1HG1 ILE 29 1HG1 ILE 29 12.819 -7.764 -7.764 212 2HG1 ILE 29 2HG1 ILE 29 13.762 -8.970 -8.970 213 1HG2 ILE 29 2HG2 ILE 29 14.297 -10.653 -10.653 214 2HG2 ILE 29 3HG2 ILE 29 14.348 -11.138 -11.138 215 3HG2 ILE 29 1HG2 ILE 29 13.117 -11.818 -11.818 216 1HD1 ILE 29 3HD1 ILE 29 14.415 -7.530 -7.530 217 2HD1 ILE 29 1HD1 ILE 29 15.145 -7.159 -7.159 218 3HD1 ILE 29 2HD1 ILE 29 15.501 -8.710 -8.710 219 H MET 30 H MET 30 9.481 -9.475 -9.475 220 HA MET 30 HA MET 30 9.474 -11.908 -11.908 221 1HB MET 30 1HB MET 30 9.612 -12.778 -12.778 222 2HB MET 30 2HB MET 30 8.024 -12.100 -12.100 223 1HG MET 30 1HG MET 30 7.943 -14.532 -14.532 224 2HG MET 30 2HG MET 30 7.023 -13.670 -13.670 225 1HE MET 30 2HE MET 30 7.117 -15.767 -15.767 226 2HE MET 30 1HE MET 30 8.623 -16.637 -16.637 227 3HE MET 30 3HE MET 30 7.995 -16.695 -16.695 228 H GLY 31 H GLY 31 7.461 -9.291 -9.291 229 1HA GLY 31 1HA GLY 31 5.446 -8.410 -8.410 230 2HA GLY 31 2HA GLY 31 5.336 -9.859 -9.859 231 H THR 32 H THR 32 5.310 -8.942 -8.942 232 HA THR 32 HA THR 32 2.831 -10.511 -10.511 233 HB THR 32 HB THR 32 4.111 -11.763 -11.763 234 HG1 THR 32 HG1 THR 32 6.213 -11.335 -11.335 235 1HG2 THR 32 2HG2 THR 32 3.077 -13.011 -13.011 236 2HG2 THR 32 3HG2 THR 32 4.613 -12.821 -12.821 237 3HG2 THR 32 1HG2 THR 32 4.564 -13.765 -13.765 238 H ASN 33 H ASN 33 5.304 -9.566 -9.566 239 HA ASN 33 HA ASN 33 3.930 -8.023 -8.023 240 1HB ASN 33 2HB ASN 33 6.783 -8.739 -8.739 241 2HB ASN 33 1HB ASN 33 6.665 -7.738 -7.738 242 1HD2 ASN 33 1HD2 ASN 33 6.461 -11.628 -11.628 243 2HD2 ASN 33 2HD2 ASN 33 6.915 -10.928 -10.928 244 H CYS 34 H CYS 34 3.864 -7.118 -7.118 245 HA CYS 34 HA CYS 34 5.373 -4.810 -4.810 246 1HB CYS 34 1HB CYS 34 3.973 -6.278 -6.278 247 2HB CYS 34 2HB CYS 34 2.523 -5.543 -5.543 248 H GLU 35 H GLU 35 3.741 -3.068 -3.068 249 HA GLU 35 HA GLU 35 2.082 -1.684 -1.684 250 1HB GLU 35 1HB GLU 35 4.690 -0.112 -0.112 251 2HB GLU 35 2HB GLU 35 3.292 0.560 0.560 252 1HG GLU 35 1HG GLU 35 3.604 -1.233 -1.233 253 2HG GLU 35 2HG GLU 35 5.160 -1.589 -1.589 254 HE1 GLU 35 HE2 GLU 35 4.454 1.908 1.908 255 H CYS 36 H CYS 36 1.196 0.354 0.354 256 HA CYS 36 HA CYS 36 0.872 0.613 0.613 257 1HB CYS 36 1HB CYS 36 -0.754 2.121 2.121 258 2HB CYS 36 2HB CYS 36 -0.761 2.495 2.495 259 H LYS 37 H LYS 37 3.148 0.933 0.933 260 HA LYS 37 HA LYS 37 4.825 1.778 1.778 261 1HB LYS 37 1HB LYS 37 6.168 2.816 2.816 262 2HB LYS 37 2HB LYS 37 4.817 2.205 2.205 263 1HG LYS 37 1HG LYS 37 3.854 4.496 4.496 264 2HG LYS 37 2HG LYS 37 5.088 5.176 5.176 265 1HD LYS 37 1HD LYS 37 5.710 3.810 3.810 266 2HD LYS 37 2HD LYS 37 5.474 5.533 5.533 267 1HE LYS 37 1HE LYS 37 7.724 3.930 3.930 268 2HE LYS 37 2HE LYS 37 7.903 4.777 4.777 269 1HZ LYS 37 1HZ LYS 37 7.325 6.851 6.851 270 2HZ LYS 37 2HZ LYS 37 7.142 6.080 6.080 271 HA PRO 38 HA PRO 38 5.118 5.181 5.181 272 1HB PRO 38 1HB PRO 38 7.738 4.913 4.913 273 2HB PRO 38 2HB PRO 38 6.446 3.784 3.784 274 1HG PRO 38 1HG PRO 38 8.495 3.475 3.475 275 2HG PRO 38 2HG PRO 38 8.070 2.286 2.286 276 1HD PRO 38 1HD PRO 38 6.945 2.189 2.189 277 2HD PRO 38 2HD PRO 38 5.977 1.759 1.759 278 H ARG 39 H ARG 39 5.914 7.236 7.236 279 HA ARG 39 HA ARG 39 6.791 9.304 9.304 280 1HB ARG 39 1HB ARG 39 8.541 8.126 8.126 281 2HB ARG 39 2HB ARG 39 8.642 9.727 9.727 282 1HG ARG 39 1HG ARG 39 9.642 9.136 9.136 283 2HG ARG 39 2HG ARG 39 9.019 7.505 7.505 284 1HD ARG 39 1HD ARG 39 11.185 8.428 8.428 285 2HD ARG 39 2HD ARG 39 11.525 7.741 7.741 286 1HH1 ARG 39 2HH2 ARG 39 10.899 7.784 7.784 287 2HH1 ARG 39 1HH2 ARG 39 10.788 6.373 6.373 288 1HH2 ARG 39 1HH1 ARG 39 10.446 4.037 4.037 289 2HH2 ARG 39 2HH1 ARG 39 10.549 4.397 4.397 290 H LEU 40 H LEU 40 6.420 10.871 10.871 291 HA LEU 40 HA LEU 40 4.604 10.440 10.440 292 1HB LEU 40 1HB LEU 40 3.385 11.580 11.580 293 2HB LEU 40 2HB LEU 40 4.464 12.965 12.965 294 HG LEU 40 HG LEU 40 3.369 11.965 11.965 295 1HD1 LEU 40 3HD2 LEU 40 1.322 11.716 11.716 296 2HD1 LEU 40 1HD2 LEU 40 1.470 13.409 13.409 297 3HD1 LEU 40 2HD2 LEU 40 1.116 13.030 13.030 298 1HD2 LEU 40 2HD1 LEU 40 4.747 14.019 14.019 299 2HD2 LEU 40 3HD1 LEU 40 3.106 14.385 14.385 300 3HD2 LEU 40 1HD1 LEU 40 3.608 14.817 14.817 301 H ILE 41 H ILE 41 5.860 10.388 10.388 302 HA ILE 41 HA ILE 41 7.612 12.677 12.677 303 HB ILE 41 HB ILE 41 9.237 11.248 11.248 304 1HG1 ILE 41 1HG1 ILE 41 8.508 9.059 9.059 305 2HG1 ILE 41 2HG1 ILE 41 8.062 8.994 8.994 306 1HG2 ILE 41 1HG2 ILE 41 9.800 12.659 12.659 307 2HG2 ILE 41 2HG2 ILE 41 9.454 11.285 11.285 308 3HG2 ILE 41 3HG2 ILE 41 10.808 11.210 11.210 309 1HD1 ILE 41 1HD1 ILE 41 10.543 9.064 9.064 310 2HD1 ILE 41 2HD1 ILE 41 10.945 8.941 8.941 311 3HD1 ILE 41 3HD1 ILE 41 10.053 7.630 7.630 312 H MET 42 H MET 42 6.848 10.066 10.066 313 HA MET 42 HA MET 42 4.628 11.236 11.236 314 1HB MET 42 1HB MET 42 6.555 9.197 9.197 315 2HB MET 42 2HB MET 42 5.120 9.871 9.871 316 1HG MET 42 1HG MET 42 6.163 12.174 12.174 317 2HG MET 42 2HG MET 42 7.626 11.498 11.498 318 1HE MET 42 2HE MET 42 8.183 13.005 13.005 319 2HE MET 42 1HE MET 42 9.421 11.948 11.948 320 3HE MET 42 3HE MET 42 9.090 11.831 11.831 321 H GLU 43 H GLU 43 3.587 10.359 10.359 322 HA GLU 43 HA GLU 43 3.588 8.125 8.125 323 1HB GLU 43 1HB GLU 43 2.336 10.161 10.161 324 2HB GLU 43 2HB GLU 43 0.859 9.384 9.384 325 1HG GLU 43 1HG GLU 43 3.031 8.596 8.596 326 2HG GLU 43 2HG GLU 43 1.512 9.298 9.298 327 HE2 GLU 43 HE2 GLU 43 1.841 5.371 5.371 328 H GLY 44 H GLY 44 3.329 6.654 6.654 329 1HA GLY 44 1HA GLY 44 1.934 4.339 4.339 330 2HA GLY 44 2HA GLY 44 1.445 5.243 5.243 331 H LEU 45 H LEU 45 3.721 6.303 6.303 332 HA LEU 45 HA LEU 45 5.100 3.788 3.788 333 1HB LEU 45 1HB LEU 45 5.262 6.632 6.632 334 2HB LEU 45 2HB LEU 45 6.037 5.219 5.219 335 HG LEU 45 HG LEU 45 2.996 5.641 5.641 336 1HD1 LEU 45 2HD1 LEU 45 4.078 7.166 7.166 337 2HD1 LEU 45 3HD1 LEU 45 4.826 5.774 5.774 338 3HD1 LEU 45 1HD1 LEU 45 3.056 5.963 5.963 339 1HD2 LEU 45 2HD2 LEU 45 4.521 3.329 3.329 340 2HD2 LEU 45 3HD2 LEU 45 3.474 3.195 3.195 341 3HD2 LEU 45 1HD2 LEU 45 2.768 3.632 3.632 342 H GLY 46 H GLY 46 6.479 7.058 7.058 343 1HA GLY 46 1HA GLY 46 8.120 6.990 6.990 344 2HA GLY 46 2HA GLY 46 8.965 5.741 5.741 345 H LEU 47 H LEU 47 9.803 6.298 6.298 346 HA LEU 47 HA LEU 47 10.226 9.263 9.263 347 1HB LEU 47 1HB LEU 47 12.387 7.104 7.104 348 2HB LEU 47 2HB LEU 47 12.543 8.757 8.757 349 HG LEU 47 HG LEU 47 12.145 7.958 7.958 350 1HD1 LEU 47 3HD1 LEU 47 14.334 7.133 7.133 351 2HD1 LEU 47 1HD1 LEU 47 14.748 8.764 8.764 352 3HD1 LEU 47 2HD1 LEU 47 14.576 8.452 8.452 353 1HD2 LEU 47 3HD2 LEU 47 12.904 10.711 10.711 354 2HD2 LEU 47 1HD2 LEU 47 11.365 10.308 10.308 355 3HD2 LEU 47 2HD2 LEU 47 12.865 10.312 10.312 356 H ALA 48 H ALA 48 10.761 6.067 6.067 357 HA ALA 48 HA ALA 48 9.790 7.205 7.205 358 1HB ALA 48 2HB ALA 48 11.728 5.648 5.648 359 2HB ALA 48 3HB ALA 48 10.745 4.350 4.350 360 3HB ALA 48 1HB ALA 48 10.361 4.969 4.969 361 HXT ALA 48 HO OH 49 7.224 4.435 4.435 Start of MODEL 15 1 1H LYS 1 1H LYS 1 -8.930 -3.182 -3.182 2 2H LYS 1 2H LYS 1 -9.118 -3.715 -3.715 3 3H LYS 1 3H LYS 1 -7.661 -3.885 -3.885 4 HA LYS 1 HA LYS 1 -8.560 -5.392 -5.392 5 1HB LYS 1 1HB LYS 1 -8.807 -7.368 -7.368 6 2HB LYS 1 2HB LYS 1 -7.498 -6.356 -6.356 7 1HG LYS 1 1HG LYS 1 -8.983 -5.502 -5.502 8 2HG LYS 1 2HG LYS 1 -10.283 -6.551 -6.551 9 1HD LYS 1 1HD LYS 1 -8.807 -8.579 -8.579 10 2HD LYS 1 2HD LYS 1 -7.507 -7.527 -7.527 11 1HE LYS 1 1HE LYS 1 -8.990 -6.728 -6.728 12 2HE LYS 1 2HE LYS 1 -10.293 -7.782 -7.782 13 1HZ LYS 1 1HZ LYS 1 -9.004 -8.788 -8.788 14 2HZ LYS 1 2HZ LYS 1 -7.614 -8.674 -8.674 15 H LYS 2 H LYS 2 -10.237 -6.419 -6.419 16 HA LYS 2 HA LYS 2 -12.359 -6.863 -6.863 17 1HB LYS 2 1HB LYS 2 -12.812 -7.608 -7.608 18 2HB LYS 2 2HB LYS 2 -13.621 -6.089 -6.089 19 1HG LYS 2 1HG LYS 2 -14.428 -8.122 -8.122 20 2HG LYS 2 2HG LYS 2 -15.065 -8.113 -8.113 21 1HD LYS 2 1HD LYS 2 -15.992 -5.769 -5.769 22 2HD LYS 2 2HD LYS 2 -15.451 -5.849 -5.849 23 1HE LYS 2 1HE LYS 2 -16.908 -7.889 -7.889 24 2HE LYS 2 2HE LYS 2 -17.471 -7.802 -7.802 25 1HZ LYS 2 1HZ LYS 2 -17.804 -5.656 -5.656 26 2HZ LYS 2 2HZ LYS 2 -18.321 -5.570 -5.570 27 H LYS 3 H LYS 3 -12.572 -5.473 -5.473 28 HA LYS 3 HA LYS 3 -13.057 -3.617 -3.617 29 1HB LYS 3 1HB LYS 3 -15.351 -3.968 -3.968 30 2HB LYS 3 2HB LYS 3 -15.022 -2.729 -2.729 31 1HG LYS 3 1HG LYS 3 -14.688 -1.034 -1.034 32 2HG LYS 3 2HG LYS 3 -14.999 -2.295 -2.295 33 1HD LYS 3 1HD LYS 3 -17.307 -2.647 -2.647 34 2HD LYS 3 2HD LYS 3 -17.025 -1.391 -1.391 35 1HE LYS 3 1HE LYS 3 -17.006 -0.933 -0.933 36 2HE LYS 3 2HE LYS 3 -18.406 -0.686 -0.686 37 1HZ LYS 3 1HZ LYS 3 -15.839 0.769 0.769 38 2HZ LYS 3 2HZ LYS 3 -17.153 0.986 0.986 39 H CYS 4 H CYS 4 -10.915 -3.072 -3.072 40 HA CYS 4 HA CYS 4 -8.998 -1.954 -1.954 41 1HB CYS 4 1HB CYS 4 -8.956 0.379 0.379 42 2HB CYS 4 2HB CYS 4 -9.997 -0.197 -0.197 43 H ILE 5 H ILE 5 -7.755 -0.536 -0.536 44 HA ILE 5 HA ILE 5 -8.310 -1.047 -1.047 45 HB ILE 5 HB ILE 5 -5.623 -0.574 -0.574 46 1HG1 ILE 5 1HG1 ILE 5 -7.039 -3.242 -3.242 47 2HG1 ILE 5 2HG1 ILE 5 -6.381 -2.407 -2.407 48 1HG2 ILE 5 2HG2 ILE 5 -6.088 -0.558 -0.558 49 2HG2 ILE 5 3HG2 ILE 5 -5.976 -2.310 -2.310 50 3HG2 ILE 5 1HG2 ILE 5 -4.605 -1.265 -1.265 51 1HD1 ILE 5 1HD1 ILE 5 -4.011 -2.752 -2.752 52 2HD1 ILE 5 2HD1 ILE 5 -4.638 -3.744 -3.744 53 3HD1 ILE 5 3HD1 ILE 5 -4.878 -4.267 -4.267 54 H ALA 6 H ALA 6 -8.641 0.861 0.861 55 HA ALA 6 HA ALA 6 -7.974 3.523 3.523 56 1HB ALA 6 2HB ALA 6 -10.287 3.054 3.054 57 2HB ALA 6 3HB ALA 6 -9.838 2.916 2.916 58 3HB ALA 6 1HB ALA 6 -9.658 4.469 4.469 59 H LYS 7 H LYS 7 -5.610 2.412 2.412 60 HA LYS 7 HA LYS 7 -4.687 4.412 4.412 61 1HB LYS 7 1HB LYS 7 -2.797 2.617 2.617 62 2HB LYS 7 2HB LYS 7 -4.357 2.085 2.085 63 1HG LYS 7 1HG LYS 7 -3.347 0.305 0.305 64 2HG LYS 7 2HG LYS 7 -4.717 0.833 0.833 65 1HD LYS 7 1HD LYS 7 -2.021 1.921 1.921 66 2HD LYS 7 2HD LYS 7 -2.391 0.250 0.250 67 1HE LYS 7 1HE LYS 7 -3.869 0.620 0.620 68 2HE LYS 7 2HE LYS 7 -4.616 2.009 2.009 69 1HZ LYS 7 1HZ LYS 7 -2.778 3.372 3.372 70 2HZ LYS 7 2HZ LYS 7 -3.522 2.661 2.661 71 H ASP 8 H ASP 8 -2.438 4.465 4.465 72 HA ASP 8 HA ASP 8 -1.351 4.783 4.783 73 1HB ASP 8 1HB ASP 8 -1.435 7.174 7.174 74 2HB ASP 8 2HB ASP 8 -0.205 6.589 6.589 75 HD2 ASP 8 HD2 ASP 8 1.603 8.343 8.343 76 H TYR 9 H TYR 9 0.454 3.038 3.038 77 HA TYR 9 HA TYR 9 2.319 2.207 2.207 78 1HB TYR 9 2HB TYR 9 2.566 3.174 3.174 79 2HB TYR 9 1HB TYR 9 3.836 2.611 2.611 80 HD1 TYR 9 HD1 TYR 9 1.839 5.613 5.613 81 HD2 TYR 9 HD2 TYR 9 4.935 4.174 4.174 82 HE1 TYR 9 HE1 TYR 9 2.711 7.864 7.864 83 HE2 TYR 9 HE2 TYR 9 5.836 6.456 6.456 84 HH TYR 9 HH TYR 9 5.598 8.577 8.577 85 H GLY 10 H GLY 10 -0.048 0.923 0.923 86 1HA GLY 10 2HA GLY 10 -0.071 -0.513 -0.513 87 2HA GLY 10 1HA GLY 10 -1.400 -0.250 -0.250 88 H ARG 11 H ARG 11 0.847 -2.423 -2.423 89 HA ARG 11 HA ARG 11 1.258 -4.356 -4.356 90 1HB ARG 11 1HB ARG 11 -1.154 -4.491 -4.491 91 2HB ARG 11 2HB ARG 11 -0.432 -5.978 -5.978 92 1HG ARG 11 1HG ARG 11 0.461 -5.502 -5.502 93 2HG ARG 11 2HG ARG 11 1.757 -5.444 -5.444 94 1HD ARG 11 1HD ARG 11 1.778 -2.941 -2.941 95 2HD ARG 11 2HD ARG 11 0.404 -2.929 -2.929 96 1HH1 ARG 11 2HH2 ARG 11 2.105 -1.194 -1.194 97 2HH1 ARG 11 1HH2 ARG 11 3.275 -0.860 -0.860 98 1HH2 ARG 11 1HH1 ARG 11 3.720 -4.207 -4.207 99 2HH2 ARG 11 2HH1 ARG 11 4.132 -2.463 -2.463 100 H CYS 12 H CYS 12 1.045 -4.299 -4.299 101 HA CYS 12 HA CYS 12 -1.468 -5.076 -5.076 102 1HB CYS 12 2HB CYS 12 -0.581 -4.179 -4.179 103 2HB CYS 12 1HB CYS 12 -0.250 -3.051 -3.051 104 H LYS 13 H LYS 13 -0.940 -6.240 -6.240 105 HA LYS 13 HA LYS 13 1.182 -8.252 -8.252 106 1HB LYS 13 1HB LYS 13 0.162 -10.380 -10.380 107 2HB LYS 13 2HB LYS 13 -0.357 -9.519 -9.519 108 1HG LYS 13 1HG LYS 13 -2.332 -10.437 -10.437 109 2HG LYS 13 2HG LYS 13 -2.592 -9.027 -9.027 110 1HD LYS 13 1HD LYS 13 -2.071 -10.305 -10.305 111 2HD LYS 13 2HD LYS 13 -1.363 -11.636 -11.636 112 1HE LYS 13 1HE LYS 13 -3.597 -12.220 -12.220 113 2HE LYS 13 2HE LYS 13 -4.359 -10.889 -10.889 114 1HZ LYS 13 1HZ LYS 13 -4.599 -12.994 -12.994 115 2HZ LYS 13 2HZ LYS 13 -2.982 -13.215 -13.215 116 H TRP 14 H TRP 14 1.338 -9.502 -9.502 117 HA TRP 14 HA TRP 14 0.781 -7.659 -7.659 118 1HB TRP 14 1HB TRP 14 2.517 -10.186 -10.186 119 2HB TRP 14 2HB TRP 14 2.361 -9.095 -9.095 120 HD1 TRP 14 HD1 TRP 14 2.649 -6.228 -6.228 121 HE1 TRP 14 HE1 TRP 14 5.036 -5.517 -5.517 122 HE3 TRP 14 HE3 TRP 14 4.854 -10.846 -10.846 123 HZ2 TRP 14 HZ2 TRP 14 7.480 -6.912 -6.912 124 HZ3 TRP 14 HZ3 TRP 14 7.213 -11.093 -11.093 125 HH2 TRP 14 HH2 TRP 14 8.504 -9.160 -9.160 126 H GLY 15 H GLY 15 -0.910 -7.909 -7.909 127 1HA GLY 15 1HA GLY 15 -2.714 -8.929 -8.929 128 2HA GLY 15 2HA GLY 15 -2.162 -10.531 -10.531 129 H GLY 16 H GLY 16 -2.903 -7.839 -7.839 130 1HA GLY 16 1HA GLY 16 -5.076 -9.468 -9.468 131 2HA GLY 16 2HA GLY 16 -4.003 -8.274 -8.274 132 H THR 17 H THR 17 -5.700 -7.413 -7.413 133 HA THR 17 HA THR 17 -7.901 -5.924 -5.924 134 HB THR 17 HB THR 17 -6.838 -4.595 -4.595 135 HG1 THR 17 HG1 THR 17 -8.086 -7.146 -7.146 136 1HG2 THR 17 1HG2 THR 17 -8.891 -3.910 -3.910 137 2HG2 THR 17 2HG2 THR 17 -9.671 -5.450 -5.450 138 3HG2 THR 17 3HG2 THR 17 -9.140 -4.394 -4.394 139 HA PRO 18 HA PRO 18 -5.340 -2.996 -2.996 140 1HB PRO 18 1HB PRO 18 -6.988 -0.697 -0.697 141 2HB PRO 18 2HB PRO 18 -7.233 -2.191 -2.191 142 1HG PRO 18 1HG PRO 18 -8.367 -1.559 -1.559 143 2HG PRO 18 2HG PRO 18 -9.348 -1.862 -1.862 144 1HD PRO 18 1HD PRO 18 -8.915 -3.971 -3.971 145 2HD PRO 18 2HD PRO 18 -8.388 -4.199 -4.199 146 H CYS 19 H CYS 19 -6.617 -1.739 -1.739 147 HA CYS 19 HA CYS 19 -5.760 -0.432 -0.432 148 1HB CYS 19 1HB CYS 19 -3.538 0.883 0.883 149 2HB CYS 19 2HB CYS 19 -3.778 0.844 0.844 150 H CYS 20 H CYS 20 -6.546 1.535 1.535 151 HA CYS 20 HA CYS 20 -8.289 2.559 2.559 152 1HB CYS 20 1HB CYS 20 -8.830 2.076 2.076 153 2HB CYS 20 2HB CYS 20 -8.830 3.805 3.805 154 H ARG 21 H ARG 21 -6.360 4.118 4.118 155 HA ARG 21 HA ARG 21 -5.987 6.659 6.659 156 1HB ARG 21 1HB ARG 21 -6.129 7.909 7.909 157 2HB ARG 21 2HB ARG 21 -7.609 7.153 7.153 158 1HG ARG 21 1HG ARG 21 -7.326 5.287 5.287 159 2HG ARG 21 2HG ARG 21 -5.808 5.973 5.973 160 1HD ARG 21 1HD ARG 21 -7.343 6.626 6.626 161 2HD ARG 21 2HD ARG 21 -7.081 8.108 8.108 162 1HH1 ARG 21 2HH2 ARG 21 -8.623 7.846 7.846 163 2HH1 ARG 21 1HH2 ARG 21 -10.404 8.137 8.137 164 1HH2 ARG 21 1HH1 ARG 21 -11.365 7.323 7.323 165 2HH2 ARG 21 2HH1 ARG 21 -11.850 7.859 7.859 166 H GLY 22 H GLY 22 -4.118 5.393 5.393 167 1HA GLY 22 1HA GLY 22 -1.716 6.292 6.292 168 2HA GLY 22 2HA GLY 22 -1.623 6.064 6.064 169 H ARG 23 H ARG 23 -2.090 4.283 4.283 170 HA ARG 23 HA ARG 23 -1.232 1.663 1.663 171 1HB ARG 23 1HB ARG 23 -2.006 0.576 0.576 172 2HB ARG 23 2HB ARG 23 -3.218 1.777 1.777 173 1HG ARG 23 1HG ARG 23 -2.371 3.310 3.310 174 2HG ARG 23 2HG ARG 23 -1.188 2.069 2.069 175 1HD ARG 23 1HD ARG 23 -3.080 0.464 0.464 176 2HD ARG 23 2HD ARG 23 -4.261 1.726 1.726 177 1HH1 ARG 23 2HH2 ARG 23 -4.493 -0.032 -0.032 178 2HH1 ARG 23 1HH2 ARG 23 -4.698 0.088 0.088 179 1HH2 ARG 23 1HH1 ARG 23 -2.897 3.018 3.018 180 2HH2 ARG 23 2HH1 ARG 23 -3.852 1.703 1.703 181 H GLY 24 H GLY 24 0.030 0.278 0.278 182 1HA GLY 24 1HA GLY 24 2.558 0.980 0.980 183 2HA GLY 24 2HA GLY 24 2.805 1.195 1.195 184 H CYS 25 H CYS 25 3.008 -0.353 -0.353 185 HA CYS 25 HA CYS 25 2.768 -2.459 -2.459 186 1HB CYS 25 1HB CYS 25 0.854 -3.272 -3.272 187 2HB CYS 25 2HB CYS 25 1.977 -4.017 -4.017 188 H ILE 26 H ILE 26 4.734 -2.431 -2.431 189 HA ILE 26 HA ILE 26 6.785 -4.118 -4.118 190 HB ILE 26 HB ILE 26 7.554 -2.016 -2.016 191 1HG1 ILE 26 1HG1 ILE 26 6.980 -0.645 -0.645 192 2HG1 ILE 26 2HG1 ILE 26 8.726 -0.704 -0.704 193 1HG2 ILE 26 3HG2 ILE 26 9.242 -4.003 -4.003 194 2HG2 ILE 26 1HG2 ILE 26 9.939 -2.551 -2.551 195 3HG2 ILE 26 2HG2 ILE 26 9.052 -3.766 -3.766 196 1HD1 ILE 26 2HD1 ILE 26 8.712 -2.329 -2.329 197 2HD1 ILE 26 3HD1 ILE 26 6.936 -2.166 -2.166 198 3HD1 ILE 26 1HD1 ILE 26 7.956 -0.752 -0.752 199 H CYS 27 H CYS 27 7.669 -5.598 -5.598 200 HA CYS 27 HA CYS 27 6.246 -6.073 -6.073 201 1HB CYS 27 1HB CYS 27 6.557 -8.335 -8.335 202 2HB CYS 27 2HB CYS 27 5.635 -8.141 -8.141 203 H SER 28 H SER 28 7.158 -6.981 -6.981 204 HA SER 28 HA SER 28 8.102 -8.454 -8.454 205 1HB SER 28 1HB SER 28 7.867 -10.661 -10.661 206 2HB SER 28 2HB SER 28 6.732 -9.949 -9.949 207 HG SER 28 HG SER 28 7.783 -11.670 -11.670 208 H ILE 29 H ILE 29 9.756 -9.711 -9.711 209 HA ILE 29 HA ILE 29 12.467 -9.698 -9.698 210 HB ILE 29 HB ILE 29 12.286 -9.065 -9.065 211 1HG1 ILE 29 1HG1 ILE 29 12.509 -11.841 -11.841 212 2HG1 ILE 29 2HG1 ILE 29 11.512 -11.678 -11.678 213 1HG2 ILE 29 2HG2 ILE 29 14.612 -9.071 -9.071 214 2HG2 ILE 29 3HG2 ILE 29 14.394 -10.699 -10.699 215 3HG2 ILE 29 1HG2 ILE 29 14.364 -10.445 -10.445 216 1HD1 ILE 29 2HD1 ILE 29 9.826 -10.338 -10.338 217 2HD1 ILE 29 3HD1 ILE 29 10.898 -10.584 -10.584 218 3HD1 ILE 29 1HD1 ILE 29 10.130 -11.981 -11.981 219 H MET 30 H MET 30 11.123 -7.145 -7.145 220 HA MET 30 HA MET 30 12.766 -5.259 -5.259 221 1HB MET 30 1HB MET 30 14.005 -5.294 -5.294 222 2HB MET 30 2HB MET 30 12.610 -4.389 -4.389 223 1HG MET 30 1HG MET 30 13.153 -2.515 -2.515 224 2HG MET 30 2HG MET 30 14.501 -3.481 -3.481 225 1HE MET 30 3HE MET 30 13.271 -0.975 -0.975 226 2HE MET 30 2HE MET 30 14.327 -1.267 -1.267 227 3HE MET 30 1HE MET 30 13.044 -2.442 -2.442 228 H GLY 31 H GLY 31 9.785 -5.770 -5.770 229 1HA GLY 31 1HA GLY 31 7.864 -3.802 -3.802 230 2HA GLY 31 2HA GLY 31 7.804 -5.147 -5.147 231 H THR 32 H THR 32 8.893 -5.966 -5.966 232 HA THR 32 HA THR 32 8.642 -6.821 -6.821 233 HB THR 32 HB THR 32 9.037 -6.504 -6.504 234 HG1 THR 32 HG1 THR 32 8.761 -3.679 -3.679 235 1HG2 THR 32 2HG2 THR 32 11.033 -6.124 -6.124 236 2HG2 THR 32 3HG2 THR 32 10.732 -4.400 -4.400 237 3HG2 THR 32 1HG2 THR 32 11.343 -5.179 -5.179 238 H ASN 33 H ASN 33 7.325 -7.872 -7.872 239 HA ASN 33 HA ASN 33 5.528 -8.579 -8.579 240 1HB ASN 33 2HB ASN 33 4.318 -9.907 -9.907 241 2HB ASN 33 1HB ASN 33 5.662 -9.776 -9.776 242 1HD2 ASN 33 1HD2 ASN 33 2.019 -9.246 -9.246 243 2HD2 ASN 33 2HD2 ASN 33 2.317 -9.907 -9.907 244 H CYS 34 H CYS 34 5.554 -6.976 -6.976 245 HA CYS 34 HA CYS 34 5.178 -5.195 -5.195 246 1HB CYS 34 1HB CYS 34 3.466 -7.193 -7.193 247 2HB CYS 34 2HB CYS 34 2.422 -5.861 -5.861 248 H GLU 35 H GLU 35 3.651 -3.852 -3.852 249 HA GLU 35 HA GLU 35 2.178 -1.988 -1.988 250 1HB GLU 35 1HB GLU 35 4.798 -0.838 -0.838 251 2HB GLU 35 2HB GLU 35 3.708 0.097 0.097 252 1HG GLU 35 1HG GLU 35 5.435 -2.210 -2.210 253 2HG GLU 35 2HG GLU 35 5.991 -0.567 -0.567 254 HE2 GLU 35 HE2 GLU 35 4.500 0.587 0.587 255 H CYS 36 H CYS 36 0.874 -0.353 -0.353 256 HA CYS 36 HA CYS 36 0.911 -0.575 -0.575 257 1HB CYS 36 1HB CYS 36 -0.929 0.824 0.824 258 2HB CYS 36 2HB CYS 36 -1.048 0.988 0.988 259 H LYS 37 H LYS 37 3.077 0.353 0.353 260 HA LYS 37 HA LYS 37 3.832 2.745 2.745 261 1HB LYS 37 1HB LYS 37 5.372 0.998 0.998 262 2HB LYS 37 2HB LYS 37 5.135 1.572 1.572 263 1HG LYS 37 1HG LYS 37 6.134 3.842 3.842 264 2HG LYS 37 2HG LYS 37 6.331 3.189 3.189 265 1HD LYS 37 1HD LYS 37 8.489 3.028 3.028 266 2HD LYS 37 2HD LYS 37 7.878 1.391 1.391 267 1HE LYS 37 1HE LYS 37 9.007 1.665 1.665 268 2HE LYS 37 2HE LYS 37 7.294 1.567 1.567 269 1HZ LYS 37 1HZ LYS 37 8.351 3.320 3.320 270 2HZ LYS 37 2HZ LYS 37 7.246 3.976 3.976 271 HA PRO 38 HA PRO 38 1.282 5.591 5.591 272 1HB PRO 38 1HB PRO 38 3.136 7.968 7.968 273 2HB PRO 38 2HB PRO 38 1.772 7.720 7.720 274 1HG PRO 38 1HG PRO 38 4.673 7.187 7.187 275 2HG PRO 38 2HG PRO 38 3.406 7.340 7.340 276 1HD PRO 38 1HD PRO 38 4.632 4.933 4.933 277 2HD PRO 38 2HD PRO 38 2.941 4.995 4.995 278 H ARG 39 H ARG 39 0.277 6.399 6.399 279 HA ARG 39 HA ARG 39 -0.207 5.948 5.948 280 1HB ARG 39 1HB ARG 39 -0.511 7.914 7.914 281 2HB ARG 39 2HB ARG 39 -0.878 8.095 8.095 282 1HG ARG 39 1HG ARG 39 1.600 9.275 9.275 283 2HG ARG 39 2HG ARG 39 0.122 10.122 10.122 284 1HD ARG 39 1HD ARG 39 0.574 9.672 9.672 285 2HD ARG 39 2HD ARG 39 2.125 8.946 8.946 286 1HH1 ARG 39 2HH2 ARG 39 2.320 10.115 10.115 287 2HH1 ARG 39 1HH2 ARG 39 3.220 11.594 11.594 288 1HH2 ARG 39 1HH1 ARG 39 3.033 13.230 13.230 289 2HH2 ARG 39 2HH1 ARG 39 3.595 13.238 13.238 290 H LEU 40 H LEU 40 0.703 4.537 4.537 291 HA LEU 40 HA LEU 40 2.795 5.098 5.098 292 1HB LEU 40 1HB LEU 40 3.471 3.184 3.184 293 2HB LEU 40 2HB LEU 40 2.170 2.270 2.270 294 HG LEU 40 HG LEU 40 3.388 2.979 2.979 295 1HD1 LEU 40 2HD1 LEU 40 5.098 4.504 4.504 296 2HD1 LEU 40 3HD1 LEU 40 5.756 3.141 3.141 297 3HD1 LEU 40 1HD1 LEU 40 5.886 3.157 3.157 298 1HD2 LEU 40 2HD2 LEU 40 4.526 0.789 0.789 299 2HD2 LEU 40 3HD2 LEU 40 3.141 0.603 0.603 300 3HD2 LEU 40 1HD2 LEU 40 4.769 0.845 0.845 301 H ILE 41 H ILE 41 1.698 5.368 5.368 302 HA ILE 41 HA ILE 41 -1.101 4.198 4.198 303 HB ILE 41 HB ILE 41 -0.404 7.049 7.049 304 1HG1 ILE 41 1HG1 ILE 41 -0.570 6.983 6.983 305 2HG1 ILE 41 2HG1 ILE 41 -1.934 7.828 7.828 306 1HG2 ILE 41 2HG2 ILE 41 -2.077 6.113 6.113 307 2HG2 ILE 41 3HG2 ILE 41 -3.099 5.567 5.567 308 3HG2 ILE 41 1HG2 ILE 41 -2.842 7.307 7.307 309 1HD1 ILE 41 1HD1 ILE 41 -2.025 4.946 4.946 310 2HD1 ILE 41 2HD1 ILE 41 -2.633 6.412 6.412 311 3HD1 ILE 41 3HD1 ILE 41 -3.424 5.812 5.812 312 H MET 42 H MET 42 0.625 5.958 5.958 313 HA MET 42 HA MET 42 1.210 3.897 3.897 314 1HB MET 42 1HB MET 42 -0.211 5.932 5.932 315 2HB MET 42 2HB MET 42 1.199 6.951 6.951 316 1HG MET 42 1HG MET 42 2.405 5.688 5.688 317 2HG MET 42 2HG MET 42 1.016 4.588 4.588 318 1HE MET 42 1HE MET 42 2.278 6.344 6.344 319 2HE MET 42 3HE MET 42 0.895 5.223 5.223 320 3HE MET 42 2HE MET 42 0.782 6.906 6.906 321 H GLU 43 H GLU 43 2.924 5.841 5.841 322 HA GLU 43 HA GLU 43 5.450 6.025 6.025 323 1HB GLU 43 1HB GLU 43 4.136 5.763 5.763 324 2HB GLU 43 2HB GLU 43 5.795 6.053 6.053 325 1HG GLU 43 1HG GLU 43 5.281 8.218 8.218 326 2HG GLU 43 2HG GLU 43 3.581 7.939 7.939 327 HE1 GLU 43 HE2 GLU 43 6.036 9.274 9.274 328 H GLY 44 H GLY 44 4.217 3.370 3.370 329 1HA GLY 44 1HA GLY 44 6.620 1.716 1.716 330 2HA GLY 44 2HA GLY 44 6.105 1.413 1.413 331 H LEU 45 H LEU 45 3.708 0.820 0.820 332 HA LEU 45 HA LEU 45 2.676 -0.892 -0.892 333 1HB LEU 45 1HB LEU 45 3.186 -2.170 -2.170 334 2HB LEU 45 2HB LEU 45 2.189 -2.820 -2.820 335 HG LEU 45 HG LEU 45 4.432 -2.653 -2.653 336 1HD1 LEU 45 3HD2 LEU 45 5.894 -1.581 -1.581 337 2HD1 LEU 45 1HD2 LEU 45 5.596 -2.954 -2.954 338 3HD1 LEU 45 2HD2 LEU 45 6.492 -3.186 -3.186 339 1HD2 LEU 45 3HD1 LEU 45 3.183 -4.759 -4.759 340 2HD2 LEU 45 1HD1 LEU 45 4.931 -5.028 -5.028 341 3HD2 LEU 45 2HD1 LEU 45 3.954 -4.887 -4.887 342 H GLY 46 H GLY 46 1.773 -0.766 -0.766 343 1HA GLY 46 1HA GLY 46 -0.249 1.242 1.242 344 2HA GLY 46 2HA GLY 46 -1.063 -0.163 -0.163 345 H LEU 47 H LEU 47 -1.494 -1.905 -1.905 346 HA LEU 47 HA LEU 47 -1.452 -1.387 -1.387 347 1HB LEU 47 1HB LEU 47 -3.165 -2.965 -2.965 348 2HB LEU 47 2HB LEU 47 -3.587 -1.870 -1.870 349 HG LEU 47 HG LEU 47 -2.629 -3.951 -3.951 350 1HD1 LEU 47 1HD1 LEU 47 -2.127 -5.464 -5.464 351 2HD1 LEU 47 2HD1 LEU 47 -3.826 -5.370 -5.370 352 3HD1 LEU 47 3HD1 LEU 47 -3.391 -6.145 -6.145 353 1HD2 LEU 47 3HD2 LEU 47 -4.871 -2.873 -2.873 354 2HD2 LEU 47 1HD2 LEU 47 -4.993 -4.639 -4.639 355 3HD2 LEU 47 2HD2 LEU 47 -5.493 -3.807 -3.807 356 H ALA 48 H ALA 48 0.026 -3.744 -3.744 357 HA ALA 48 HA ALA 48 1.193 -5.260 -5.260 358 1HB ALA 48 2HB ALA 48 0.027 -6.682 -6.682 359 2HB ALA 48 3HB ALA 48 1.103 -6.101 -6.101 360 3HB ALA 48 1HB ALA 48 1.760 -7.053 -7.053 361 HXT ALA 48 HO OH 49 3.858 -3.776 -3.776 Start of MODEL 16 1 1H LYS 1 1H LYS 1 -10.749 -2.560 -2.560 2 2H LYS 1 2H LYS 1 -11.803 -1.382 -1.382 3 3H LYS 1 3H LYS 1 -10.206 -1.022 -1.022 4 HA LYS 1 HA LYS 1 -10.326 -1.438 -1.438 5 1HB LYS 1 1HB LYS 1 -10.696 0.860 0.860 6 2HB LYS 1 2HB LYS 1 -12.409 0.560 0.560 7 1HG LYS 1 1HG LYS 1 -12.027 1.931 1.931 8 2HG LYS 1 2HG LYS 1 -12.767 0.415 0.415 9 1HD LYS 1 1HD LYS 1 -11.090 1.048 1.048 10 2HD LYS 1 2HD LYS 1 -10.643 -0.455 -0.455 11 1HE LYS 1 1HE LYS 1 -8.627 0.854 0.854 12 2HE LYS 1 2HE LYS 1 -8.927 0.764 0.764 13 1HZ LYS 1 1HZ LYS 1 -8.317 2.978 2.978 14 2HZ LYS 1 2HZ LYS 1 -9.562 3.065 3.065 15 H LYS 2 H LYS 2 -11.081 -3.064 -3.064 16 HA LYS 2 HA LYS 2 -14.026 -3.892 -3.892 17 1HB LYS 2 1HB LYS 2 -13.426 -6.026 -6.026 18 2HB LYS 2 2HB LYS 2 -12.779 -5.752 -5.752 19 1HG LYS 2 1HG LYS 2 -10.488 -5.323 -5.323 20 2HG LYS 2 2HG LYS 2 -11.098 -5.566 -5.566 21 1HD LYS 2 1HD LYS 2 -11.794 -7.927 -7.927 22 2HD LYS 2 2HD LYS 2 -11.146 -7.686 -7.686 23 1HE LYS 2 1HE LYS 2 -8.838 -7.259 -7.259 24 2HE LYS 2 2HE LYS 2 -9.492 -7.518 -7.518 25 1HZ LYS 2 1HZ LYS 2 -9.523 -9.528 -9.528 26 2HZ LYS 2 2HZ LYS 2 -10.119 -9.764 -9.764 27 H LYS 3 H LYS 3 -11.937 -4.374 -4.374 28 HA LYS 3 HA LYS 3 -13.256 -2.103 -2.103 29 1HB LYS 3 1HB LYS 3 -13.515 -5.003 -5.003 30 2HB LYS 3 2HB LYS 3 -13.760 -3.590 -3.590 31 1HG LYS 3 1HG LYS 3 -15.473 -4.292 -4.292 32 2HG LYS 3 2HG LYS 3 -15.864 -4.682 -4.682 33 1HD LYS 3 1HD LYS 3 -15.925 -2.208 -2.208 34 2HD LYS 3 2HD LYS 3 -15.531 -1.813 -1.813 35 1HE LYS 3 1HE LYS 3 -17.893 -1.499 -1.499 36 2HE LYS 3 2HE LYS 3 -17.676 -2.939 -2.939 37 1HZ LYS 3 1HZ LYS 3 -19.381 -3.213 -3.213 38 2HZ LYS 3 2HZ LYS 3 -18.341 -2.887 -2.887 39 H CYS 4 H CYS 4 -11.223 -1.211 -1.211 40 HA CYS 4 HA CYS 4 -8.640 -2.066 -2.066 41 1HB CYS 4 2HB CYS 4 -8.412 0.180 0.180 42 2HB CYS 4 1HB CYS 4 -9.372 0.323 0.323 43 H ILE 5 H ILE 5 -7.269 -0.810 -0.810 44 HA ILE 5 HA ILE 5 -6.826 -2.364 -2.364 45 HB ILE 5 HB ILE 5 -5.321 -0.198 -0.198 46 1HG1 ILE 5 1HG1 ILE 5 -5.381 -2.421 -2.421 47 2HG1 ILE 5 2HG1 ILE 5 -3.779 -1.835 -1.835 48 1HG2 ILE 5 2HG2 ILE 5 -4.670 0.125 0.125 49 2HG2 ILE 5 3HG2 ILE 5 -4.084 -1.553 -1.553 50 3HG2 ILE 5 1HG2 ILE 5 -3.346 -0.373 -0.373 51 1HD1 ILE 5 2HD1 ILE 5 -5.225 -4.072 -4.072 52 2HD1 ILE 5 3HD1 ILE 5 -3.915 -4.254 -4.254 53 3HD1 ILE 5 1HD1 ILE 5 -3.585 -3.456 -3.456 54 H ALA 6 H ALA 6 -7.335 1.030 1.030 55 HA ALA 6 HA ALA 6 -8.061 2.969 2.969 56 1HB ALA 6 2HB ALA 6 -10.092 1.766 1.766 57 2HB ALA 6 3HB ALA 6 -9.330 1.314 1.314 58 3HB ALA 6 1HB ALA 6 -9.635 3.028 3.028 59 H LYS 7 H LYS 7 -5.577 2.679 2.679 60 HA LYS 7 HA LYS 7 -4.572 4.310 4.310 61 1HB LYS 7 1HB LYS 7 -4.742 2.167 2.167 62 2HB LYS 7 2HB LYS 7 -3.735 1.324 1.324 63 1HG LYS 7 1HG LYS 7 -1.751 2.621 2.621 64 2HG LYS 7 2HG LYS 7 -2.725 3.792 3.792 65 1HD LYS 7 1HD LYS 7 -1.680 2.431 2.431 66 2HD LYS 7 2HD LYS 7 -3.406 2.041 2.041 67 1HE LYS 7 1HE LYS 7 -2.806 -0.076 -0.076 68 2HE LYS 7 2HE LYS 7 -1.105 0.361 0.361 69 1HZ LYS 7 1HZ LYS 7 -1.825 -1.203 -1.203 70 2HZ LYS 7 2HZ LYS 7 -1.451 0.209 0.209 71 H ASP 8 H ASP 8 -2.982 5.410 5.410 72 HA ASP 8 HA ASP 8 -1.454 4.397 4.397 73 1HB ASP 8 1HB ASP 8 0.086 6.365 6.365 74 2HB ASP 8 2HB ASP 8 -1.535 6.739 6.739 75 HD2 ASP 8 HD2 ASP 8 0.222 8.152 8.152 76 H TYR 9 H TYR 9 0.046 2.674 2.674 77 HA TYR 9 HA TYR 9 1.975 1.815 1.815 78 1HB TYR 9 2HB TYR 9 3.034 2.948 2.948 79 2HB TYR 9 1HB TYR 9 3.687 2.760 2.760 80 HD1 TYR 9 HD2 TYR 9 2.213 4.782 4.782 81 HD2 TYR 9 HD1 TYR 9 3.720 5.171 5.171 82 HE1 TYR 9 HE2 TYR 9 2.897 7.030 7.030 83 HE2 TYR 9 HE1 TYR 9 4.418 7.460 7.460 84 HH TYR 9 HH TYR 9 4.456 9.095 9.095 85 H GLY 10 H GLY 10 0.935 0.439 0.439 86 1HA GLY 10 1HA GLY 10 -0.077 -0.697 -0.697 87 2HA GLY 10 2HA GLY 10 -1.378 -0.005 -0.005 88 H ARG 11 H ARG 11 0.401 -2.553 -2.553 89 HA ARG 11 HA ARG 11 0.638 -4.502 -4.502 90 1HB ARG 11 1HB ARG 11 -0.356 -4.730 -4.730 91 2HB ARG 11 2HB ARG 11 -1.981 -4.783 -4.783 92 1HG ARG 11 1HG ARG 11 -1.036 -6.997 -6.997 93 2HG ARG 11 2HG ARG 11 -1.680 -7.020 -7.020 94 1HD ARG 11 1HD ARG 11 0.609 -6.941 -6.941 95 2HD ARG 11 2HD ARG 11 1.326 -6.681 -6.681 96 1HH1 ARG 11 2HH2 ARG 11 -0.133 -8.533 -8.533 97 2HH1 ARG 11 1HH2 ARG 11 -0.117 -10.355 -10.355 98 1HH2 ARG 11 1HH1 ARG 11 0.894 -10.952 -10.952 99 2HH2 ARG 11 2HH1 ARG 11 0.428 -11.637 -11.637 100 H CYS 12 H CYS 12 0.603 -3.985 -3.985 101 HA CYS 12 HA CYS 12 -1.675 -4.760 -4.760 102 1HB CYS 12 2HB CYS 12 -0.794 -3.767 -3.767 103 2HB CYS 12 1HB CYS 12 -0.374 -2.701 -2.701 104 H LYS 13 H LYS 13 -1.153 -5.868 -5.868 105 HA LYS 13 HA LYS 13 0.803 -8.142 -8.142 106 1HB LYS 13 1HB LYS 13 -1.372 -9.025 -9.025 107 2HB LYS 13 2HB LYS 13 -2.188 -8.766 -8.766 108 1HG LYS 13 1HG LYS 13 -0.571 -10.433 -10.433 109 2HG LYS 13 2HG LYS 13 0.214 -10.662 -10.662 110 1HD LYS 13 1HD LYS 13 -1.975 -11.489 -11.489 111 2HD LYS 13 2HD LYS 13 -2.746 -11.199 -11.199 112 1HE LYS 13 1HE LYS 13 -1.170 -12.887 -12.887 113 2HE LYS 13 2HE LYS 13 -0.433 -13.199 -13.199 114 1HZ LYS 13 1HZ LYS 13 -2.133 -14.808 -14.808 115 2HZ LYS 13 2HZ LYS 13 -3.278 -13.653 -13.653 116 H TRP 14 H TRP 14 1.066 -9.168 -9.168 117 HA TRP 14 HA TRP 14 0.453 -7.484 -7.484 118 1HB TRP 14 1HB TRP 14 2.753 -9.474 -9.474 119 2HB TRP 14 2HB TRP 14 2.343 -8.606 -8.606 120 HD1 TRP 14 HD1 TRP 14 1.991 -5.551 -5.551 121 HE1 TRP 14 HE1 TRP 14 4.205 -4.300 -4.300 122 HE3 TRP 14 HE3 TRP 14 5.182 -9.549 -9.549 123 HZ2 TRP 14 HZ2 TRP 14 6.951 -5.061 -5.061 124 HZ3 TRP 14 HZ3 TRP 14 7.594 -9.200 -9.200 125 HH2 TRP 14 HH2 TRP 14 8.464 -6.991 -6.991 126 H GLY 15 H GLY 15 -1.494 -8.304 -8.304 127 1HA GLY 15 1HA GLY 15 -2.938 -10.042 -10.042 128 2HA GLY 15 2HA GLY 15 -1.947 -11.316 -11.316 129 H GLY 16 H GLY 16 -3.515 -8.409 -8.409 130 1HA GLY 16 1HA GLY 16 -5.508 -10.018 -10.018 131 2HA GLY 16 2HA GLY 16 -4.240 -9.105 -9.105 132 H THR 17 H THR 17 -5.703 -7.919 -7.919 133 HA THR 17 HA THR 17 -7.641 -6.059 -6.059 134 HB THR 17 HB THR 17 -6.200 -4.600 -4.600 135 HG1 THR 17 HG1 THR 17 -7.315 -7.154 -7.154 136 1HG2 THR 17 3HG2 THR 17 -9.085 -5.498 -5.498 137 2HG2 THR 17 1HG2 THR 17 -8.341 -4.436 -4.436 138 3HG2 THR 17 2HG2 THR 17 -8.342 -3.979 -3.979 139 HA PRO 18 HA PRO 18 -4.799 -2.933 -2.933 140 1HB PRO 18 1HB PRO 18 -6.597 -0.921 -0.921 141 2HB PRO 18 2HB PRO 18 -6.808 -2.472 -2.472 142 1HG PRO 18 1HG PRO 18 -7.992 -1.701 -1.701 143 2HG PRO 18 2HG PRO 18 -8.943 -1.990 -1.990 144 1HD PRO 18 1HD PRO 18 -8.533 -4.107 -4.107 145 2HD PRO 18 2HD PRO 18 -8.082 -4.355 -4.355 146 H CYS 19 H CYS 19 -5.869 -0.351 -0.351 147 HA CYS 19 HA CYS 19 -5.329 -0.087 -0.087 148 1HB CYS 19 1HB CYS 19 -3.417 1.594 1.594 149 2HB CYS 19 2HB CYS 19 -3.580 1.634 1.634 150 H CYS 20 H CYS 20 -6.179 1.721 1.721 151 HA CYS 20 HA CYS 20 -8.399 2.723 2.723 152 1HB CYS 20 1HB CYS 20 -8.250 1.916 1.916 153 2HB CYS 20 2HB CYS 20 -8.541 3.577 3.577 154 H ARG 21 H ARG 21 -6.182 4.285 4.285 155 HA ARG 21 HA ARG 21 -6.403 7.009 7.009 156 1HB ARG 21 1HB ARG 21 -6.554 8.073 8.073 157 2HB ARG 21 2HB ARG 21 -7.954 7.132 7.132 158 1HG ARG 21 1HG ARG 21 -7.291 5.269 5.269 159 2HG ARG 21 2HG ARG 21 -5.815 6.117 6.117 160 1HD ARG 21 1HD ARG 21 -7.207 8.031 8.031 161 2HD ARG 21 2HD ARG 21 -8.684 7.152 7.152 162 1HH1 ARG 21 2HH2 ARG 21 -9.118 8.236 8.236 163 2HH1 ARG 21 1HH2 ARG 21 -9.446 7.810 7.810 164 1HH2 ARG 21 1HH1 ARG 21 -7.411 5.032 5.032 165 2HH2 ARG 21 2HH1 ARG 21 -8.543 6.117 6.117 166 H GLY 22 H GLY 22 -4.450 6.328 6.328 167 1HA GLY 22 1HA GLY 22 -2.073 7.312 7.312 168 2HA GLY 22 2HA GLY 22 -1.920 6.930 6.930 169 H ARG 23 H ARG 23 -1.280 5.818 5.818 170 HA ARG 23 HA ARG 23 -1.018 2.909 2.909 171 1HB ARG 23 1HB ARG 23 -2.143 2.104 2.104 172 2HB ARG 23 2HB ARG 23 -3.145 3.344 3.344 173 1HG ARG 23 1HG ARG 23 -2.387 4.969 4.969 174 2HG ARG 23 2HG ARG 23 -1.547 3.638 3.638 175 1HD ARG 23 1HD ARG 23 -4.571 3.698 3.698 176 2HD ARG 23 2HD ARG 23 -3.896 4.133 4.133 177 1HH1 ARG 23 2HH2 ARG 23 -6.191 2.765 2.765 178 2HH1 ARG 23 1HH2 ARG 23 -6.874 1.135 1.135 179 1HH2 ARG 23 1HH1 ARG 23 -3.767 -0.249 -0.249 180 2HH2 ARG 23 2HH1 ARG 23 -5.590 -0.456 -0.456 181 H GLY 24 H GLY 24 -0.181 1.579 1.579 182 1HA GLY 24 1HA GLY 24 2.206 1.961 1.961 183 2HA GLY 24 2HA GLY 24 2.729 2.094 2.094 184 H CYS 25 H CYS 25 2.364 0.583 0.583 185 HA CYS 25 HA CYS 25 2.152 -1.605 -1.605 186 1HB CYS 25 1HB CYS 25 0.319 -2.504 -2.504 187 2HB CYS 25 2HB CYS 25 1.438 -2.997 -2.997 188 H ILE 26 H ILE 26 4.106 -1.734 -1.734 189 HA ILE 26 HA ILE 26 6.152 -3.173 -3.173 190 HB ILE 26 HB ILE 26 6.894 -0.857 -0.857 191 1HG1 ILE 26 1HG1 ILE 26 6.054 0.083 0.083 192 2HG1 ILE 26 2HG1 ILE 26 7.762 0.399 0.399 193 1HG2 ILE 26 3HG2 ILE 26 8.656 -2.884 -2.884 194 2HG2 ILE 26 1HG2 ILE 26 9.289 -1.272 -1.272 195 3HG2 ILE 26 2HG2 ILE 26 8.593 -2.380 -2.380 196 1HD1 ILE 26 3HD1 ILE 26 6.605 -1.751 -1.751 197 2HD1 ILE 26 1HD1 ILE 26 7.181 -0.139 -0.139 198 3HD1 ILE 26 2HD1 ILE 26 8.329 -1.339 -1.339 199 H CYS 27 H CYS 27 7.523 -4.361 -4.361 200 HA CYS 27 HA CYS 27 6.216 -5.439 -5.439 201 1HB CYS 27 1HB CYS 27 8.429 -6.791 -6.791 202 2HB CYS 27 2HB CYS 27 7.681 -7.364 -7.364 203 H SER 28 H SER 28 7.368 -5.953 -5.953 204 HA SER 28 HA SER 28 9.382 -3.991 -3.991 205 1HB SER 28 1HB SER 28 6.495 -4.318 -4.318 206 2HB SER 28 2HB SER 28 7.689 -3.225 -3.225 207 HG SER 28 HG SER 28 6.447 -3.210 -3.210 208 H ILE 29 H ILE 29 9.186 -4.204 -4.204 209 HA ILE 29 HA ILE 29 10.443 -5.474 -5.474 210 HB ILE 29 HB ILE 29 7.690 -6.746 -6.746 211 1HG1 ILE 29 1HG1 ILE 29 7.795 -4.705 -4.705 212 2HG1 ILE 29 2HG1 ILE 29 8.739 -3.948 -3.948 213 1HG2 ILE 29 2HG2 ILE 29 9.399 -7.884 -7.884 214 2HG2 ILE 29 3HG2 ILE 29 9.959 -6.319 -6.319 215 3HG2 ILE 29 1HG2 ILE 29 8.322 -6.914 -6.914 216 1HD1 ILE 29 1HD1 ILE 29 6.723 -4.301 -4.301 217 2HD1 ILE 29 2HD1 ILE 29 5.838 -5.000 -5.000 218 3HD1 ILE 29 3HD1 ILE 29 6.358 -3.299 -3.299 219 H MET 30 H MET 30 11.555 -6.301 -6.301 220 HA MET 30 HA MET 30 13.175 -8.028 -8.028 221 1HB MET 30 1HB MET 30 11.208 -10.296 -10.296 222 2HB MET 30 2HB MET 30 12.891 -10.429 -10.429 223 1HG MET 30 1HG MET 30 11.801 -9.454 -9.454 224 2HG MET 30 2HG MET 30 12.660 -10.949 -10.949 225 1HE MET 30 1HE MET 30 13.464 -8.739 -8.739 226 2HE MET 30 3HE MET 30 14.348 -10.284 -10.284 227 3HE MET 30 2HE MET 30 15.245 -8.737 -8.737 228 H GLY 31 H GLY 31 10.143 -7.196 -7.196 229 1HA GLY 31 1HA GLY 31 9.555 -7.430 -7.430 230 2HA GLY 31 2HA GLY 31 10.893 -8.516 -8.516 231 H THR 32 H THR 32 8.070 -8.386 -8.386 232 HA THR 32 HA THR 32 7.244 -11.237 -11.237 233 HB THR 32 HB THR 32 8.384 -10.129 -10.129 234 HG1 THR 32 HG1 THR 32 9.864 -10.844 -10.844 235 1HG2 THR 32 3HG2 THR 32 7.274 -12.975 -12.975 236 2HG2 THR 32 1HG2 THR 32 8.194 -12.359 -12.359 237 3HG2 THR 32 2HG2 THR 32 6.588 -11.693 -11.693 238 H ASN 33 H ASN 33 6.765 -8.532 -8.532 239 HA ASN 33 HA ASN 33 3.851 -8.784 -8.784 240 1HB ASN 33 2HB ASN 33 5.726 -7.527 -7.527 241 2HB ASN 33 1HB ASN 33 5.561 -6.277 -6.277 242 1HD2 ASN 33 1HD2 ASN 33 2.548 -6.811 -6.811 243 2HD2 ASN 33 2HD2 ASN 33 3.721 -8.167 -8.167 244 H CYS 34 H CYS 34 4.995 -6.369 -6.369 245 HA CYS 34 HA CYS 34 5.285 -5.046 -5.046 246 1HB CYS 34 1HB CYS 34 3.001 -6.465 -6.465 247 2HB CYS 34 2HB CYS 34 3.894 -5.440 -5.440 248 H GLU 35 H GLU 35 3.627 -3.469 -3.469 249 HA GLU 35 HA GLU 35 1.558 -2.451 -2.451 250 1HB GLU 35 1HB GLU 35 4.435 -1.304 -1.304 251 2HB GLU 35 2HB GLU 35 3.083 -0.254 -0.254 252 1HG GLU 35 1HG GLU 35 2.416 -1.827 -1.827 253 2HG GLU 35 2HG GLU 35 3.879 -2.758 -2.758 254 HE2 GLU 35 HE2 GLU 35 6.015 -0.622 -0.622 255 H CYS 36 H CYS 36 0.524 -0.527 -0.527 256 HA CYS 36 HA CYS 36 0.645 -0.002 -0.002 257 1HB CYS 36 1HB CYS 36 -0.786 1.383 1.383 258 2HB CYS 36 2HB CYS 36 -0.980 1.830 1.830 259 H LYS 37 H LYS 37 2.951 0.289 0.289 260 HA LYS 37 HA LYS 37 4.783 1.128 1.128 261 1HB LYS 37 1HB LYS 37 4.351 1.846 1.846 262 2HB LYS 37 2HB LYS 37 3.448 3.268 3.268 263 1HG LYS 37 1HG LYS 37 5.442 4.525 4.525 264 2HG LYS 37 2HG LYS 37 6.496 3.134 3.134 265 1HD LYS 37 1HD LYS 37 4.865 4.298 4.298 266 2HD LYS 37 2HD LYS 37 6.489 4.826 4.826 267 1HE LYS 37 1HE LYS 37 7.388 2.481 2.481 268 2HE LYS 37 2HE LYS 37 5.765 1.933 1.933 269 1HZ LYS 37 1HZ LYS 37 5.771 3.551 3.551 270 2HZ LYS 37 2HZ LYS 37 7.278 4.049 4.049 271 HA PRO 38 HA PRO 38 5.613 4.024 4.024 272 1HB PRO 38 1HB PRO 38 7.318 2.426 2.426 273 2HB PRO 38 2HB PRO 38 5.579 2.160 2.160 274 1HG PRO 38 1HG PRO 38 7.716 0.685 0.685 275 2HG PRO 38 2HG PRO 38 6.341 -0.004 -0.004 276 1HD PRO 38 1HD PRO 38 6.365 0.494 0.494 277 2HD PRO 38 2HD PRO 38 4.850 0.460 0.460 278 H ARG 39 H ARG 39 8.116 2.344 2.344 279 HA ARG 39 HA ARG 39 10.219 2.936 2.936 280 1HB ARG 39 1HB ARG 39 10.106 5.705 5.705 281 2HB ARG 39 2HB ARG 39 11.373 5.114 5.114 282 1HG ARG 39 1HG ARG 39 8.474 5.583 5.583 283 2HG ARG 39 2HG ARG 39 9.828 6.683 6.683 284 1HD ARG 39 1HD ARG 39 11.047 4.860 4.860 285 2HD ARG 39 2HD ARG 39 9.595 3.850 3.850 286 1HH1 ARG 39 2HH2 ARG 39 10.654 3.582 3.582 287 2HH1 ARG 39 1HH2 ARG 39 10.283 3.941 3.941 288 1HH2 ARG 39 1HH1 ARG 39 8.440 6.758 6.758 289 2HH2 ARG 39 2HH1 ARG 39 9.113 5.619 5.619 290 H LEU 40 H LEU 40 12.281 2.969 2.969 291 HA LEU 40 HA LEU 40 12.923 0.896 0.896 292 1HB LEU 40 1HB LEU 40 14.608 2.723 2.723 293 2HB LEU 40 2HB LEU 40 14.635 3.148 3.148 294 HG LEU 40 HG LEU 40 15.150 0.570 0.570 295 1HD1 LEU 40 3HD1 LEU 40 14.645 -0.284 -0.284 296 2HD1 LEU 40 1HD1 LEU 40 15.951 0.717 0.717 297 3HD1 LEU 40 2HD1 LEU 40 16.322 -0.609 -0.609 298 1HD2 LEU 40 3HD2 LEU 40 16.836 2.415 2.415 299 2HD2 LEU 40 1HD2 LEU 40 17.605 0.945 0.945 300 3HD2 LEU 40 2HD2 LEU 40 17.306 2.329 2.329 301 H ILE 41 H ILE 41 12.347 -0.225 -0.225 302 HA ILE 41 HA ILE 41 12.585 0.115 0.115 303 HB ILE 41 HB ILE 41 10.478 1.362 1.362 304 1HG1 ILE 41 1HG1 ILE 41 9.988 -1.237 -1.237 305 2HG1 ILE 41 2HG1 ILE 41 11.083 0.033 0.033 306 1HG2 ILE 41 2HG2 ILE 41 9.421 0.158 0.158 307 2HG2 ILE 41 3HG2 ILE 41 9.009 -1.203 -1.203 308 3HG2 ILE 41 1HG2 ILE 41 8.305 0.402 0.402 309 1HD1 ILE 41 1HD1 ILE 41 9.162 1.692 1.692 310 2HD1 ILE 41 2HD1 ILE 41 8.039 0.374 0.374 311 3HD1 ILE 41 3HD1 ILE 41 8.944 0.306 0.306 312 H MET 42 H MET 42 13.914 -1.441 -1.441 313 HA MET 42 HA MET 42 14.734 -3.581 -3.581 314 1HB MET 42 1HB MET 42 12.549 -4.707 -4.707 315 2HB MET 42 2HB MET 42 13.834 -5.644 -5.644 316 1HG MET 42 1HG MET 42 15.575 -4.286 -4.286 317 2HG MET 42 2HG MET 42 14.273 -3.378 -3.378 318 1HE MET 42 3HE MET 42 16.509 -4.995 -4.995 319 2HE MET 42 2HE MET 42 15.167 -4.125 -4.125 320 3HE MET 42 1HE MET 42 15.520 -5.825 -5.825 321 H GLU 43 H GLU 43 13.846 -2.590 -2.590 322 HA GLU 43 HA GLU 43 11.728 -4.174 -4.174 323 1HB GLU 43 1HB GLU 43 10.974 -2.141 -2.141 324 2HB GLU 43 2HB GLU 43 12.492 -1.296 -1.296 325 1HG GLU 43 1HG GLU 43 12.406 -1.517 -1.517 326 2HG GLU 43 2HG GLU 43 10.857 -2.377 -2.377 327 HE2 GLU 43 HE2 GLU 43 10.836 1.523 1.523 328 H GLY 44 H GLY 44 13.617 -2.336 -2.336 329 1HA GLY 44 1HA GLY 44 15.011 -4.294 -4.294 330 2HA GLY 44 2HA GLY 44 15.390 -2.585 -2.585 331 H LEU 45 H LEU 45 16.545 -2.011 -2.011 332 HA LEU 45 HA LEU 45 19.127 -3.663 -3.663 333 1HB LEU 45 1HB LEU 45 18.816 -0.720 -0.720 334 2HB LEU 45 2HB LEU 45 20.278 -1.659 -1.659 335 HG LEU 45 HG LEU 45 20.499 -0.249 -0.249 336 1HD1 LEU 45 3HD1 LEU 45 21.429 -2.541 -2.541 337 2HD1 LEU 45 1HD1 LEU 45 19.939 -3.010 -3.010 338 3HD1 LEU 45 2HD1 LEU 45 20.988 -1.734 -1.734 339 1HD2 LEU 45 3HD2 LEU 45 18.087 0.285 0.285 340 2HD2 LEU 45 1HD2 LEU 45 19.042 0.012 0.012 341 3HD2 LEU 45 2HD2 LEU 45 17.927 -1.245 -1.245 342 H GLY 46 H GLY 46 17.915 -1.487 -1.487 343 1HA GLY 46 1HA GLY 46 17.136 -3.644 -3.644 344 2HA GLY 46 2HA GLY 46 18.812 -3.190 -3.190 345 H LEU 47 H LEU 47 19.172 -1.314 -1.314 346 HA LEU 47 HA LEU 47 16.804 0.477 0.477 347 1HB LEU 47 1HB LEU 47 19.036 -0.434 -0.434 348 2HB LEU 47 2HB LEU 47 17.851 0.795 0.795 349 HG LEU 47 HG LEU 47 17.148 -2.141 -2.141 350 1HD1 LEU 47 2HD1 LEU 47 18.459 -1.934 -1.934 351 2HD1 LEU 47 3HD1 LEU 47 17.339 -0.691 -0.691 352 3HD1 LEU 47 1HD1 LEU 47 16.776 -2.361 -2.361 353 1HD2 LEU 47 2HD2 LEU 47 15.347 0.137 0.137 354 2HD2 LEU 47 3HD2 LEU 47 15.194 -0.670 -0.670 355 3HD2 LEU 47 1HD2 LEU 47 14.886 -1.581 -1.581 356 H ALA 48 H ALA 48 20.411 0.532 0.532 357 HA ALA 48 HA ALA 48 21.943 2.172 2.172 358 1HB ALA 48 2HB ALA 48 20.893 2.201 2.201 359 2HB ALA 48 3HB ALA 48 19.785 3.500 3.500 360 3HB ALA 48 1HB ALA 48 21.537 3.795 3.795 361 HXT ALA 48 HO OH 49 21.729 4.365 4.365
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