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NMR Restraints Grid |
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Result table
(Save to zip file containing files for each block)
image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type |
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651643 |
7jn6 ![]() ![]() |
30783 | cing | 1-original | 4 | MR format | nomenclature mapping |
Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 H1 ALA 1 H ALA 1 -8.025 -12.109 -10.078 2 HA ALA 1 HA ALA 1 -5.831 -11.662 -8.783 3 HB1 ALA 1 1HB ALA 1 -4.803 -11.912 -11.610 4 HB2 ALA 1 2HB ALA 1 -4.480 -13.051 -10.306 5 HB3 ALA 1 3HB ALA 1 -3.870 -11.398 -10.204 6 H HIS 2 H HIS 2 -7.139 -9.881 -8.392 7 HA HIS 2 HA HIS 2 -6.873 -7.753 -10.415 8 HB2 HIS 2 2HB HIS 2 -9.126 -8.159 -8.431 9 HB3 HIS 2 1HB HIS 2 -8.931 -6.729 -9.425 10 HD1 HIS 2 1HD HIS 2 -11.277 -9.055 -9.397 11 HD2 HIS 2 2HD HIS 2 -8.408 -8.254 -12.282 12 HE1 HIS 2 1HE HIS 2 -12.196 -9.965 -11.561 13 H CYS 3 H CYS 3 -6.028 -5.834 -9.729 14 HA CYS 3 HA CYS 3 -4.915 -5.805 -7.050 15 HB2 CYS 3 2HB CYS 3 -4.545 -3.944 -9.421 16 HB3 CYS 3 1HB CYS 3 -3.762 -3.725 -7.862 17 H ASP 4 H ASP 4 -7.794 -5.387 -7.850 18 HA ASP 4 HA ASP 4 -8.331 -2.667 -7.017 19 HB2 ASP 4 2HB ASP 4 -10.041 -4.880 -8.095 20 HB3 ASP 4 1HB ASP 4 -10.793 -3.535 -7.260 21 H HIS 5 H HIS 5 -7.551 -5.300 -5.285 22 HA HIS 5 HA HIS 5 -9.595 -4.882 -3.212 23 HB2 HIS 5 2HB HIS 5 -7.564 -7.103 -3.425 24 HB3 HIS 5 1HB HIS 5 -8.937 -7.009 -2.343 25 HD1 HIS 5 1HD HIS 5 -7.876 -8.269 -5.615 26 HD2 HIS 5 2HD HIS 5 -11.459 -7.385 -3.705 27 HE1 HIS 5 1HE HIS 5 -9.650 -9.592 -6.830 28 H PHE 6 H PHE 6 -8.871 -4.367 -1.117 29 HA PHE 6 HA PHE 6 -6.089 -3.556 -0.864 30 HB2 PHE 6 2HB PHE 6 -8.435 -3.301 1.040 31 HB3 PHE 6 1HB PHE 6 -6.798 -2.835 1.450 32 HD1 PHE 6 1HD PHE 6 -5.723 -0.899 0.172 33 HD2 PHE 6 2HD PHE 6 -9.878 -1.863 -0.092 34 HE1 PHE 6 1HE PHE 6 -6.207 1.362 -0.622 35 HE2 PHE 6 2HE PHE 6 -10.342 0.403 -0.898 36 HZ PHE 6 HZ PHE 6 -8.505 2.020 -1.159 37 H LEU 7 H LEU 7 -4.666 -4.808 0.072 38 HA LEU 7 HA LEU 7 -5.550 -7.331 1.252 39 HB2 LEU 7 2HB LEU 7 -2.761 -6.315 0.727 40 HB3 LEU 7 1HB LEU 7 -3.174 -7.927 1.271 41 HG LEU 7 HG LEU 7 -3.793 -6.712 -1.414 42 HD11 LEU 7 1HD1 LEU 7 -1.504 -7.365 -1.174 43 HD12 LEU 7 2HD1 LEU 7 -2.333 -8.519 -2.224 44 HD13 LEU 7 3HD1 LEU 7 -1.978 -8.941 -0.551 45 HD21 LEU 7 1HD2 LEU 7 -4.700 -8.922 -1.992 46 HD22 LEU 7 2HD2 LEU 7 -5.641 -8.120 -0.740 47 HD23 LEU 7 3HD2 LEU 7 -4.529 -9.419 -0.308 48 H GLY 8 H GLY 8 -3.900 -4.360 2.069 49 HA2 GLY 8 2HA GLY 8 -4.673 -4.303 4.679 50 HA3 GLY 8 1HA GLY 8 -3.121 -5.137 4.647 51 H GLU 9 H GLU 9 -2.047 -3.534 5.687 52 HA GLU 9 HA GLU 9 -1.674 -1.028 4.206 53 HB2 GLU 9 2HB GLU 9 -1.958 -1.323 7.193 54 HB3 GLU 9 1HB GLU 9 -1.589 0.159 6.334 55 HG2 GLU 9 2HG GLU 9 -3.787 0.133 5.310 56 HG3 GLU 9 1HG GLU 9 -4.150 -1.400 6.104 57 H ALA 10 H ALA 10 0.381 -0.188 4.438 58 HA ALA 10 HA ALA 10 2.294 -1.853 5.899 59 HB1 ALA 10 1HB ALA 10 2.754 -0.363 3.305 60 HB2 ALA 10 2HB ALA 10 2.627 -2.117 3.491 61 HB3 ALA 10 3HB ALA 10 3.979 -1.247 4.215 62 HA PRO 11 HA PRO 11 3.098 2.025 7.916 63 HB2 PRO 11 2HB PRO 11 5.233 1.278 9.401 64 HB3 PRO 11 1HB PRO 11 3.592 0.757 9.795 65 HG2 PRO 11 2HG PRO 11 5.783 -0.749 8.447 66 HG3 PRO 11 1HG PRO 11 4.554 -1.326 9.586 67 HD2 PRO 11 2HD PRO 11 4.463 -1.663 6.845 68 HD3 PRO 11 1HD PRO 11 3.060 -1.731 7.927 69 H VAL 12 H VAL 12 3.752 3.268 6.153 70 HA VAL 12 HA VAL 12 6.666 3.347 5.697 71 HB VAL 12 HB VAL 12 4.572 3.946 3.585 72 HG11 VAL 12 1HG1 VAL 12 7.559 3.629 3.338 73 HG12 VAL 12 2HG1 VAL 12 6.688 5.153 3.323 74 HG13 VAL 12 3HG1 VAL 12 6.438 3.984 2.021 75 HG21 VAL 12 1HG2 VAL 12 6.300 1.494 3.875 76 HG22 VAL 12 2HG2 VAL 12 5.265 1.857 2.495 77 HG23 VAL 12 3HG2 VAL 12 4.552 1.563 4.081 78 H TYR 13 H TYR 13 7.363 5.211 6.591 79 HA TYR 13 HA TYR 13 6.017 7.624 5.758 80 HB2 TYR 13 2HB TYR 13 5.172 6.975 8.089 81 HB3 TYR 13 1HB TYR 13 6.813 7.278 8.660 82 HD1 TYR 13 1HD TYR 13 7.781 9.601 8.401 83 HD2 TYR 13 2HD TYR 13 3.678 8.757 7.702 84 HE1 TYR 13 1HE TYR 13 7.276 11.987 8.527 85 HE2 TYR 13 2HE TYR 13 3.160 11.141 7.842 86 HH TYR 13 HH TYR 13 4.155 13.193 8.832 87 HA PRO 14 HA PRO 14 6.422 9.586 5.268 88 HB2 PRO 14 2HB PRO 14 8.073 10.417 2.999 89 HB3 PRO 14 1HB PRO 14 7.332 11.403 4.267 90 HG2 PRO 14 2HG PRO 14 10.014 11.028 4.082 91 HG3 PRO 14 1HG PRO 14 9.170 11.322 5.611 92 HD2 PRO 14 2HD PRO 14 10.143 8.740 4.448 93 HD3 PRO 14 1HD PRO 14 10.213 9.317 6.128 94 H CYS 15 H CYS 15 5.044 9.207 3.490 95 HA CYS 15 HA CYS 15 5.601 6.600 2.351 96 HB2 CYS 15 2HB CYS 15 3.518 7.041 3.714 97 HB3 CYS 15 1HB CYS 15 2.972 8.075 2.399 98 H LYS 16 H LYS 16 6.573 6.714 0.487 99 HA LYS 16 HA LYS 16 5.637 8.649 -1.497 100 HB2 LYS 16 2HB LYS 16 8.039 6.801 -1.501 101 HB3 LYS 16 1HB LYS 16 7.523 7.702 -2.906 102 HG2 LYS 16 2HG LYS 16 9.345 8.867 -1.938 103 HG3 LYS 16 1HG LYS 16 7.887 9.787 -1.599 104 HD2 LYS 16 2HD LYS 16 7.786 8.968 0.592 105 HD3 LYS 16 1HD LYS 16 9.129 7.854 0.328 106 HE2 LYS 16 2HE LYS 16 9.272 10.887 0.305 107 HE3 LYS 16 1HE LYS 16 9.932 9.831 1.547 108 HZ1 LYS 16 1HZ LYS 16 11.700 10.522 0.070 109 HZ2 LYS 16 2HZ LYS 16 10.851 10.053 -1.274 110 HZ3 LYS 16 3HZ LYS 16 11.420 8.880 -0.192 111 H GLU 17 H GLU 17 4.618 7.991 -3.202 112 HA GLU 17 HA GLU 17 2.979 5.787 -3.270 113 HB2 GLU 17 2HB GLU 17 2.833 6.139 -5.789 114 HB3 GLU 17 1HB GLU 17 2.477 7.536 -4.783 115 HG2 GLU 17 2HG GLU 17 4.642 8.478 -5.224 116 HG3 GLU 17 1HG GLU 17 5.144 7.004 -6.039 117 H LYS 18 H LYS 18 6.142 5.979 -4.881 118 HA LYS 18 HA LYS 18 5.951 3.345 -5.941 119 HB2 LYS 18 2HB LYS 18 8.297 5.220 -5.696 120 HB3 LYS 18 1HB LYS 18 8.323 3.697 -6.573 121 HG2 LYS 18 2HG LYS 18 6.649 4.507 -8.114 122 HG3 LYS 18 1HG LYS 18 6.481 6.002 -7.198 123 HD2 LYS 18 2HD LYS 18 8.812 6.561 -7.696 124 HD3 LYS 18 1HD LYS 18 8.974 5.063 -8.613 125 HE2 LYS 18 2HE LYS 18 8.596 6.950 -10.105 126 HE3 LYS 18 1HE LYS 18 7.252 5.823 -10.165 127 HZ1 LYS 18 1HZ LYS 18 6.558 8.148 -10.106 128 HZ2 LYS 18 2HZ LYS 18 7.296 8.381 -8.646 129 HZ3 LYS 18 3HZ LYS 18 5.947 7.366 -8.751 130 H ALA 19 H ALA 19 7.485 4.753 -3.118 131 HA ALA 19 HA ALA 19 8.877 2.401 -2.310 132 HB1 ALA 19 1HB ALA 19 9.128 3.514 -0.145 133 HB2 ALA 19 2HB ALA 19 7.919 4.712 -0.604 134 HB3 ALA 19 3HB ALA 19 9.465 4.649 -1.451 135 H CYS 20 H CYS 20 5.706 3.715 -1.610 136 HA CYS 20 HA CYS 20 4.843 1.885 0.311 137 HB2 CYS 20 2HB CYS 20 3.639 3.958 -0.223 138 HB3 CYS 20 1HB CYS 20 3.281 3.352 -1.832 139 H LYS 21 H LYS 21 4.497 1.854 -3.215 140 HA LYS 21 HA LYS 21 3.175 -0.571 -3.569 141 HB2 LYS 21 2HB LYS 21 3.666 1.261 -5.250 142 HB3 LYS 21 1HB LYS 21 5.283 0.599 -5.385 143 HG2 LYS 21 2HG LYS 21 4.361 -1.499 -6.219 144 HG3 LYS 21 1HG LYS 21 2.731 -0.842 -6.028 145 HD2 LYS 21 2HD LYS 21 3.400 1.017 -7.576 146 HD3 LYS 21 1HD LYS 21 4.897 0.142 -7.882 147 HE2 LYS 21 2HE LYS 21 2.098 -0.837 -8.443 148 HE3 LYS 21 1HE LYS 21 3.249 -0.268 -9.645 149 HZ1 LYS 21 1HZ LYS 21 4.698 -2.180 -8.961 150 HZ2 LYS 21 2HZ LYS 21 3.258 -2.594 -9.680 151 HZ3 LYS 21 3HZ LYS 21 3.399 -2.762 -8.026 152 H SER 22 H SER 22 6.530 0.145 -3.071 153 HA SER 22 HA SER 22 7.511 -2.469 -3.653 154 HB2 SER 22 2HB SER 22 8.794 -0.090 -2.319 155 HB3 SER 22 1HB SER 22 9.676 -1.505 -2.876 156 HG SER 22 HG SER 22 8.266 0.432 -4.406 157 H VAL 23 H VAL 23 6.936 -0.633 -0.640 158 HA VAL 23 HA VAL 23 7.853 -2.688 1.092 159 HB VAL 23 HB VAL 23 6.006 -0.346 1.712 160 HG11 VAL 23 1HG1 VAL 23 5.825 -2.070 3.418 161 HG12 VAL 23 2HG1 VAL 23 6.686 -0.668 4.053 162 HG13 VAL 23 3HG1 VAL 23 7.578 -2.115 3.583 163 HG21 VAL 23 1HG2 VAL 23 8.981 -0.648 2.066 164 HG22 VAL 23 2HG2 VAL 23 8.021 0.732 2.596 165 HG23 VAL 23 3HG2 VAL 23 8.173 0.369 0.876 166 H CYS 24 H CYS 24 4.706 -1.887 -0.246 167 HA CYS 24 HA CYS 24 3.184 -3.639 1.220 168 HB2 CYS 24 2HB CYS 24 2.880 -2.595 -1.568 169 HB3 CYS 24 1HB CYS 24 1.727 -3.749 -0.896 170 H LYS 25 H LYS 25 5.227 -4.345 -1.573 171 HA LYS 25 HA LYS 25 4.319 -7.042 -1.798 172 HB2 LYS 25 2HB LYS 25 6.863 -5.766 -2.788 173 HB3 LYS 25 1HB LYS 25 6.363 -7.408 -3.146 174 HG2 LYS 25 2HG LYS 25 4.322 -6.467 -4.240 175 HG3 LYS 25 1HG LYS 25 5.003 -4.857 -3.997 176 HD2 LYS 25 2HD LYS 25 5.516 -5.605 -6.243 177 HD3 LYS 25 1HD LYS 25 7.005 -5.551 -5.298 178 HE2 LYS 25 2HE LYS 25 6.784 -8.019 -4.916 179 HE3 LYS 25 1HE LYS 25 5.370 -8.011 -5.964 180 HZ1 LYS 25 1HZ LYS 25 8.134 -7.279 -6.744 181 HZ2 LYS 25 2HZ LYS 25 6.794 -7.272 -7.775 182 HZ3 LYS 25 3HZ LYS 25 7.344 -8.713 -7.113 183 H GLU 26 H GLU 26 6.522 -5.457 0.251 184 HA GLU 26 HA GLU 26 8.114 -7.710 1.012 185 HB2 GLU 26 2HB GLU 26 7.567 -5.117 2.472 186 HB3 GLU 26 1HB GLU 26 8.791 -6.295 2.913 187 HG2 GLU 26 2HG GLU 26 8.717 -4.771 0.332 188 HG3 GLU 26 1HG GLU 26 9.691 -4.346 1.741 189 H HIS 27 H HIS 27 5.399 -5.967 2.411 190 HA HIS 27 HA HIS 27 5.147 -7.869 4.558 191 HB2 HIS 27 2HB HIS 27 3.341 -5.578 3.739 192 HB3 HIS 27 1HB HIS 27 3.031 -6.595 5.138 193 HD1 HIS 27 1HD HIS 27 4.155 -5.837 7.326 194 HD2 HIS 27 2HD HIS 27 5.808 -4.102 3.927 195 HE1 HIS 27 1HE HIS 27 5.834 -4.180 8.154 196 H TYR 28 H TYR 28 3.300 -7.170 1.625 197 HA TYR 28 HA TYR 28 1.902 -9.716 1.988 198 HB2 TYR 28 2HB TYR 28 0.990 -7.267 0.451 199 HB3 TYR 28 1HB TYR 28 0.038 -8.716 0.763 200 HD1 TYR 28 1HD TYR 28 -0.733 -9.163 3.125 201 HD2 TYR 28 2HD TYR 28 1.095 -5.490 2.007 202 HE1 TYR 28 1HE TYR 28 -1.590 -8.122 5.159 203 HE2 TYR 28 2HE TYR 28 0.239 -4.438 4.047 204 HH TYR 28 HH TYR 28 -1.005 -6.216 6.604 205 H HIS 29 H HIS 29 2.882 -11.115 0.638 206 HA HIS 29 HA HIS 29 4.605 -10.172 -1.416 207 HB2 HIS 29 2HB HIS 29 3.785 -12.995 -0.757 208 HB3 HIS 29 1HB HIS 29 4.992 -12.571 -1.965 209 HD1 HIS 29 1HD HIS 29 6.393 -10.288 -0.160 210 HD2 HIS 29 2HD HIS 29 5.492 -14.181 1.003 211 HE1 HIS 29 1HE HIS 29 7.950 -10.826 1.720 212 H HIS 30 H HIS 30 1.314 -11.024 -1.427 213 HA HIS 30 HA HIS 30 1.381 -11.328 -4.322 214 HB2 HIS 30 2HB HIS 30 -0.901 -11.762 -2.384 215 HB3 HIS 30 1HB HIS 30 -0.989 -12.029 -4.115 216 HD1 HIS 30 1HD HIS 30 -0.363 -13.809 -1.045 217 HD2 HIS 30 2HD HIS 30 0.943 -14.082 -4.971 218 HE1 HIS 30 1HE HIS 30 0.570 -16.145 -1.301 219 H ALA 31 H ALA 31 1.651 -8.812 -2.592 220 HA ALA 31 HA ALA 31 -0.570 -7.225 -3.530 221 HB1 ALA 31 1HB ALA 31 2.004 -6.378 -2.186 222 HB2 ALA 31 2HB ALA 31 0.454 -6.643 -1.384 223 HB3 ALA 31 3HB ALA 31 0.636 -5.324 -2.537 224 H CYS 32 H CYS 32 -0.478 -5.780 -5.145 225 HA CYS 32 HA CYS 32 1.850 -6.001 -6.901 226 HB2 CYS 32 2HB CYS 32 0.087 -5.432 -8.721 227 HB3 CYS 32 1HB CYS 32 0.130 -7.068 -8.064 228 H LYS 33 H LYS 33 -0.681 -3.803 -5.713 229 HA LYS 33 HA LYS 33 1.082 -1.625 -6.539 230 HB2 LYS 33 2HB LYS 33 -0.969 -1.591 -7.911 231 HB3 LYS 33 1HB LYS 33 -1.967 -1.561 -6.474 232 HG2 LYS 33 2HG LYS 33 -0.855 0.601 -5.855 233 HG3 LYS 33 1HG LYS 33 -0.090 0.582 -7.436 234 HD2 LYS 33 2HD LYS 33 -2.240 0.735 -8.522 235 HD3 LYS 33 1HD LYS 33 -3.076 0.561 -6.971 236 HE2 LYS 33 2HE LYS 33 -1.962 2.607 -6.175 237 HE3 LYS 33 1HE LYS 33 -1.222 2.802 -7.756 238 HZ1 LYS 33 1HZ LYS 33 -3.206 4.173 -7.327 239 HZ2 LYS 33 2HZ LYS 33 -4.167 2.786 -7.323 240 HZ3 LYS 33 3HZ LYS 33 -3.337 3.237 -8.714 241 H GLY 34 H GLY 34 1.163 0.197 -5.067 242 HA2 GLY 34 2HA GLY 34 -0.219 -0.073 -2.532 243 HA3 GLY 34 1HA GLY 34 1.536 0.145 -2.530 244 H GLU 35 H GLU 35 -0.790 1.965 -1.768 245 HA GLU 35 HA GLU 35 0.307 4.265 -3.169 246 HB2 GLU 35 2HB GLU 35 -1.744 3.453 -4.433 247 HB3 GLU 35 1HB GLU 35 -2.680 3.899 -3.013 248 HG2 GLU 35 2HG GLU 35 -1.881 6.191 -3.222 249 HG3 GLU 35 1HG GLU 35 -1.014 5.747 -4.689 250 H CYS 36 H CYS 36 0.165 6.135 -2.015 251 HA CYS 36 HA CYS 36 -0.337 5.787 0.822 252 HB2 CYS 36 2HB CYS 36 0.909 8.080 -0.687 253 HB3 CYS 36 1HB CYS 36 0.943 7.824 1.057 254 H GLU 37 H GLU 37 -2.103 6.602 1.780 255 HA GLU 37 HA GLU 37 -3.487 8.874 0.550 256 HB2 GLU 37 2HB GLU 37 -4.878 6.396 1.581 257 HB3 GLU 37 1HB GLU 37 -5.669 7.854 1.013 258 HG2 GLU 37 2HG GLU 37 -4.631 7.434 -1.219 259 HG3 GLU 37 1HG GLU 37 -4.085 5.880 -0.596 260 H TYR 38 H TYR 38 -4.539 10.182 2.067 261 HA TYR 38 HA TYR 38 -3.586 9.793 4.764 262 HB2 TYR 38 2HB TYR 38 -4.938 12.124 3.412 263 HB3 TYR 38 1HB TYR 38 -4.708 12.061 5.155 264 HD1 TYR 38 1HD TYR 38 -3.041 12.426 1.917 265 HD2 TYR 38 2HD TYR 38 -2.497 12.252 6.125 266 HE1 TYR 38 1HE TYR 38 -0.784 13.298 1.657 267 HE2 TYR 38 2HE TYR 38 -0.229 13.128 5.882 268 HH TYR 38 HH TYR 38 0.897 14.552 3.071 269 H HIS 39 H HIS 39 -4.685 9.036 6.307 270 HA HIS 39 HA HIS 39 -7.593 9.038 6.133 271 HB2 HIS 39 2HB HIS 39 -5.792 6.718 6.783 272 HB3 HIS 39 1HB HIS 39 -7.366 6.828 7.561 273 HD1 HIS 39 1HD HIS 39 -7.204 8.010 4.027 274 HD2 HIS 39 2HD HIS 39 -8.161 4.547 6.119 275 HE1 HIS 39 1HE HIS 39 -8.411 6.537 2.396 276 H GLY 40 H GLY 40 -8.290 10.301 7.596 277 HA2 GLY 40 2HA GLY 40 -8.496 11.265 9.666 278 HA3 GLY 40 1HA GLY 40 -7.172 10.245 10.247 279 H ARG 41 H ARG 41 -5.158 11.018 10.292 280 HA ARG 41 HA ARG 41 -4.708 13.594 8.964 281 HB2 ARG 41 2HB ARG 41 -3.655 12.844 11.694 282 HB3 ARG 41 1HB ARG 41 -3.298 14.320 10.811 283 HG2 ARG 41 2HG ARG 41 -5.950 13.475 11.943 284 HG3 ARG 41 1HG ARG 41 -4.946 14.820 12.474 285 HD2 ARG 41 2HD ARG 41 -6.421 14.542 9.860 286 HD3 ARG 41 1HD ARG 41 -6.766 15.664 11.164 287 HE ARG 41 HE ARG 41 -4.626 16.732 10.652 288 HH11 ARG 41 1HH1 ARG 41 -6.085 14.706 8.082 289 HH12 ARG 41 2HH1 ARG 41 -5.387 15.599 6.815 290 HH21 ARG 41 1HH2 ARG 41 -3.704 17.914 8.890 291 HH22 ARG 41 2HH2 ARG 41 -4.017 17.456 7.269 292 H GLU 42 H GLU 42 -3.367 10.528 9.918 293 HA GLU 42 HA GLU 42 -0.773 11.173 8.801 294 HB2 GLU 42 2HB GLU 42 -1.864 8.614 9.944 295 HB3 GLU 42 1HB GLU 42 -0.223 8.829 9.364 296 HG2 GLU 42 2HG GLU 42 0.170 10.503 11.076 297 HG3 GLU 42 1HG GLU 42 -1.489 10.314 11.647 298 H VAL 43 H VAL 43 0.191 9.818 7.192 299 HA VAL 43 HA VAL 43 -1.743 9.106 5.152 300 HB VAL 43 HB VAL 43 0.043 10.699 4.498 301 HG11 VAL 43 1HG1 VAL 43 2.344 9.957 4.204 302 HG12 VAL 43 2HG1 VAL 43 1.935 8.435 4.994 303 HG13 VAL 43 3HG1 VAL 43 1.854 9.950 5.904 304 HG21 VAL 43 1HG2 VAL 43 0.205 8.040 3.104 305 HG22 VAL 43 2HG2 VAL 43 0.762 9.576 2.435 306 HG23 VAL 43 3HG2 VAL 43 -0.952 9.331 2.777 307 H HIS 44 H HIS 44 -2.107 7.110 4.602 308 HA HIS 44 HA HIS 44 -0.543 5.019 5.919 309 HB2 HIS 44 2HB HIS 44 -3.444 5.096 5.069 310 HB3 HIS 44 1HB HIS 44 -2.629 3.627 5.570 311 HD1 HIS 44 1HD HIS 44 -3.579 3.089 7.821 312 HD2 HIS 44 2HD HIS 44 -2.732 7.142 7.417 313 HE1 HIS 44 1HE HIS 44 -4.068 4.122 10.054 314 H CYS 45 H CYS 45 0.259 3.406 4.723 315 HA CYS 45 HA CYS 45 0.211 3.674 1.839 316 HB2 CYS 45 2HB CYS 45 2.373 3.375 2.905 317 HB3 CYS 45 1HB CYS 45 1.793 1.971 3.779 318 H HIS 46 H HIS 46 -1.509 2.718 0.890 319 HA HIS 46 HA HIS 46 -2.686 0.416 2.187 320 HB2 HIS 46 2HB HIS 46 -3.709 2.188 -0.041 321 HB3 HIS 46 1HB HIS 46 -4.566 0.795 0.610 322 HD1 HIS 46 1HD HIS 46 -5.458 3.972 0.758 323 HD2 HIS 46 2HD HIS 46 -3.965 1.538 3.795 324 HE1 HIS 46 1HE HIS 46 -6.210 4.990 2.916 325 H CYS 47 H CYS 47 -2.437 -1.505 1.463 326 HA CYS 47 HA CYS 47 -0.855 -1.879 -0.942 327 HB2 CYS 47 2HB CYS 47 -1.568 -3.784 1.276 328 HB3 CYS 47 1HB CYS 47 -0.437 -4.099 -0.041 329 H TYR 48 H TYR 48 -1.734 -2.516 -2.737 330 HA TYR 48 HA TYR 48 -4.460 -3.599 -2.753 331 HB2 TYR 48 2HB TYR 48 -2.826 -2.398 -4.976 332 HB3 TYR 48 1HB TYR 48 -4.505 -2.889 -5.086 333 HD1 TYR 48 1HD TYR 48 -6.255 -1.426 -4.310 334 HD2 TYR 48 2HD TYR 48 -2.179 -0.403 -3.730 335 HE1 TYR 48 1HE TYR 48 -6.911 0.870 -3.737 336 HE2 TYR 48 2HE TYR 48 -2.809 1.864 -3.151 337 HH TYR 48 HH TYR 48 -5.941 2.795 -2.439 338 H GLY 49 H GLY 49 -4.782 -5.523 -3.738 339 HA2 GLY 49 2HA GLY 49 -3.041 -6.742 -5.544 340 HA3 GLY 49 1HA GLY 49 -2.717 -7.372 -3.929 341 H ASP 50 H ASP 50 -3.523 -9.295 -5.269 342 HA ASP 50 HA ASP 50 -6.430 -9.347 -5.239 343 HB2 ASP 50 2HB ASP 50 -5.188 -10.221 -7.224 344 HB3 ASP 50 1HB ASP 50 -4.506 -11.472 -6.186 345 H TYR 51 H TYR 51 -7.471 -10.232 -3.592 346 HA TYR 51 HA TYR 51 -5.828 -11.428 -1.544 347 HB2 TYR 51 2HB TYR 51 -7.541 -9.657 -0.974 348 HB3 TYR 51 1HB TYR 51 -8.790 -10.826 -1.393 349 HD1 TYR 51 1HD TYR 51 -6.382 -9.783 1.119 350 HD2 TYR 51 2HD TYR 51 -9.060 -12.895 -0.001 351 HE1 TYR 51 1HE TYR 51 -6.254 -10.703 3.382 352 HE2 TYR 51 2HE TYR 51 -8.932 -13.817 2.263 353 HH TYR 51 HH TYR 51 -7.609 -12.134 4.864 354 H HIS 52 H HIS 52 -5.462 -13.464 -1.699 355 HA HIS 52 HA HIS 52 -7.693 -15.225 -2.014 356 HB2 HIS 52 2HB HIS 52 -6.303 -16.791 -3.459 357 HB3 HIS 52 1HB HIS 52 -6.811 -15.318 -4.259 358 HD1 HIS 52 1HD HIS 52 -3.838 -17.346 -3.525 359 HD2 HIS 52 2HD HIS 52 -4.658 -13.422 -4.605 360 HE1 HIS 52 1HE HIS 52 -1.667 -16.398 -4.376 Start of MODEL 2 1 H1 ALA 1 H ALA 1 -3.046 -9.890 -10.736 2 HA ALA 1 HA ALA 1 -5.121 -9.979 -12.502 3 HB1 ALA 1 1HB ALA 1 -6.332 -11.502 -11.016 4 HB2 ALA 1 2HB ALA 1 -7.172 -9.953 -11.090 5 HB3 ALA 1 3HB ALA 1 -6.181 -10.353 -9.690 6 H HIS 2 H HIS 2 -6.875 -8.023 -11.563 7 HA HIS 2 HA HIS 2 -5.098 -5.814 -11.123 8 HB2 HIS 2 2HB HIS 2 -8.138 -5.889 -11.101 9 HB3 HIS 2 1HB HIS 2 -7.180 -4.423 -10.968 10 HD1 HIS 2 1HD HIS 2 -6.115 -3.509 -13.203 11 HD2 HIS 2 2HD HIS 2 -8.312 -7.015 -13.604 12 HE1 HIS 2 1HE HIS 2 -6.476 -3.813 -15.659 13 H CYS 3 H CYS 3 -5.166 -4.413 -9.267 14 HA CYS 3 HA CYS 3 -5.400 -6.041 -6.867 15 HB2 CYS 3 2HB CYS 3 -4.084 -3.348 -7.142 16 HB3 CYS 3 1HB CYS 3 -3.827 -4.564 -5.898 17 H ASP 4 H ASP 4 -7.720 -5.786 -6.627 18 HA ASP 4 HA ASP 4 -8.463 -3.071 -5.763 19 HB2 ASP 4 2HB ASP 4 -10.254 -5.165 -7.012 20 HB3 ASP 4 1HB ASP 4 -10.815 -3.655 -6.315 21 H HIS 5 H HIS 5 -7.527 -5.784 -4.501 22 HA HIS 5 HA HIS 5 -9.631 -5.876 -2.460 23 HB2 HIS 5 2HB HIS 5 -9.023 -8.028 -3.613 24 HB3 HIS 5 1HB HIS 5 -7.404 -7.865 -2.957 25 HD1 HIS 5 1HD HIS 5 -7.167 -8.226 -0.315 26 HD2 HIS 5 2HD HIS 5 -10.920 -8.985 -1.906 27 HE1 HIS 5 1HE HIS 5 -8.405 -9.532 1.440 28 H PHE 6 H PHE 6 -9.181 -4.645 -0.783 29 HA PHE 6 HA PHE 6 -6.579 -3.699 -0.141 30 HB2 PHE 6 2HB PHE 6 -8.478 -2.318 0.406 31 HB3 PHE 6 1HB PHE 6 -9.231 -3.613 1.319 32 HD1 PHE 6 1HD PHE 6 -6.412 -1.154 1.354 33 HD2 PHE 6 2HD PHE 6 -8.771 -3.923 3.591 34 HE1 PHE 6 1HE PHE 6 -5.464 -0.293 3.438 35 HE2 PHE 6 2HE PHE 6 -7.808 -3.050 5.679 36 HZ PHE 6 HZ PHE 6 -6.154 -1.231 5.600 37 H LEU 7 H LEU 7 -5.062 -4.706 0.960 38 HA LEU 7 HA LEU 7 -5.729 -7.191 2.345 39 HB2 LEU 7 2HB LEU 7 -3.053 -6.042 1.571 40 HB3 LEU 7 1HB LEU 7 -3.306 -7.603 2.324 41 HG LEU 7 HG LEU 7 -4.259 -6.809 -0.429 42 HD11 LEU 7 1HD1 LEU 7 -1.879 -7.045 -0.345 43 HD12 LEU 7 2HD1 LEU 7 -2.578 -8.437 -1.180 44 HD13 LEU 7 3HD1 LEU 7 -2.020 -8.591 0.484 45 HD21 LEU 7 1HD2 LEU 7 -4.355 -9.464 0.988 46 HD22 LEU 7 2HD2 LEU 7 -4.843 -9.155 -0.678 47 HD23 LEU 7 3HD2 LEU 7 -5.738 -8.426 0.655 48 H GLY 8 H GLY 8 -3.902 -4.185 2.873 49 HA2 GLY 8 2HA GLY 8 -4.701 -3.955 5.552 50 HA3 GLY 8 1HA GLY 8 -3.122 -4.703 5.456 51 H GLU 9 H GLU 9 -2.931 -2.489 6.689 52 HA GLU 9 HA GLU 9 -2.087 -0.524 4.704 53 HB2 GLU 9 2HB GLU 9 -2.375 1.211 6.507 54 HB3 GLU 9 1HB GLU 9 -3.868 0.452 5.984 55 HG2 GLU 9 2HG GLU 9 -3.918 -0.910 7.958 56 HG3 GLU 9 1HG GLU 9 -2.358 -0.273 8.479 57 H ALA 10 H ALA 10 -0.043 -0.016 4.622 58 HA ALA 10 HA ALA 10 1.719 -1.109 6.688 59 HB1 ALA 10 1HB ALA 10 3.434 -1.238 4.947 60 HB2 ALA 10 2HB ALA 10 2.305 -0.558 3.776 61 HB3 ALA 10 3HB ALA 10 1.993 -2.143 4.483 62 HA PRO 11 HA PRO 11 2.995 3.085 7.447 63 HB2 PRO 11 2HB PRO 11 5.269 2.560 8.847 64 HB3 PRO 11 1HB PRO 11 3.657 2.355 9.546 65 HG2 PRO 11 2HG PRO 11 5.526 0.304 8.442 66 HG3 PRO 11 1HG PRO 11 4.464 0.208 9.856 67 HD2 PRO 11 2HD PRO 11 3.882 -0.908 7.427 68 HD3 PRO 11 1HD PRO 11 2.654 -0.400 8.603 69 H VAL 12 H VAL 12 3.614 4.004 5.541 70 HA VAL 12 HA VAL 12 6.341 3.453 4.617 71 HB VAL 12 HB VAL 12 3.972 4.211 2.865 72 HG11 VAL 12 1HG1 VAL 12 5.493 3.859 0.974 73 HG12 VAL 12 2HG1 VAL 12 6.810 3.532 2.097 74 HG13 VAL 12 3HG1 VAL 12 6.083 5.136 2.043 75 HG21 VAL 12 1HG2 VAL 12 4.185 1.979 1.889 76 HG22 VAL 12 2HG2 VAL 12 3.842 1.880 3.619 77 HG23 VAL 12 3HG2 VAL 12 5.480 1.605 3.025 78 H TYR 13 H TYR 13 7.412 5.116 5.448 79 HA TYR 13 HA TYR 13 6.598 7.741 4.551 80 HB2 TYR 13 2HB TYR 13 5.906 7.628 6.901 81 HB3 TYR 13 1HB TYR 13 7.512 7.081 7.369 82 HD1 TYR 13 1HD TYR 13 9.120 8.630 8.007 83 HD2 TYR 13 2HD TYR 13 5.751 9.967 5.783 84 HE1 TYR 13 1HE TYR 13 9.866 10.924 8.286 85 HE2 TYR 13 2HE TYR 13 6.482 12.288 6.060 86 HH TYR 13 HH TYR 13 7.925 13.644 7.526 87 HA PRO 14 HA PRO 14 7.353 9.509 3.866 88 HB2 PRO 14 2HB PRO 14 8.741 9.892 1.350 89 HB3 PRO 14 1HB PRO 14 8.545 11.030 2.682 90 HG2 PRO 14 2HG PRO 14 10.939 9.931 2.009 91 HG3 PRO 14 1HG PRO 14 10.524 10.437 3.656 92 HD2 PRO 14 2HD PRO 14 10.484 7.698 2.451 93 HD3 PRO 14 1HD PRO 14 11.077 8.212 4.045 94 H CYS 15 H CYS 15 5.594 9.345 2.558 95 HA CYS 15 HA CYS 15 5.097 6.900 1.253 96 HB2 CYS 15 2HB CYS 15 3.228 8.044 2.210 97 HB3 CYS 15 1HB CYS 15 3.569 9.502 1.279 98 H LYS 16 H LYS 16 5.739 6.313 -0.643 99 HA LYS 16 HA LYS 16 5.776 8.211 -2.833 100 HB2 LYS 16 2HB LYS 16 8.085 7.506 -1.604 101 HB3 LYS 16 1HB LYS 16 7.929 6.168 -2.732 102 HG2 LYS 16 2HG LYS 16 9.298 7.828 -3.734 103 HG3 LYS 16 1HG LYS 16 7.732 7.866 -4.560 104 HD2 LYS 16 2HD LYS 16 7.041 9.757 -3.174 105 HD3 LYS 16 1HD LYS 16 8.579 9.707 -2.329 106 HE2 LYS 16 2HE LYS 16 9.759 10.236 -4.407 107 HE3 LYS 16 1HE LYS 16 8.231 10.246 -5.281 108 HZ1 LYS 16 1HZ LYS 16 7.517 12.113 -3.904 109 HZ2 LYS 16 2HZ LYS 16 8.924 12.473 -4.734 110 HZ3 LYS 16 3HZ LYS 16 8.998 12.118 -3.099 111 H GLU 17 H GLU 17 5.071 7.191 -4.624 112 HA GLU 17 HA GLU 17 3.396 4.980 -4.379 113 HB2 GLU 17 2HB GLU 17 4.625 5.853 -7.004 114 HB3 GLU 17 1HB GLU 17 3.121 4.994 -6.776 115 HG2 GLU 17 2HG GLU 17 2.475 7.171 -7.281 116 HG3 GLU 17 1HG GLU 17 2.313 7.075 -5.528 117 H LYS 18 H LYS 18 6.604 5.122 -5.848 118 HA LYS 18 HA LYS 18 6.866 2.386 -6.431 119 HB2 LYS 18 2HB LYS 18 8.395 4.042 -7.368 120 HB3 LYS 18 1HB LYS 18 9.011 4.413 -5.762 121 HG2 LYS 18 2HG LYS 18 9.829 2.090 -5.580 122 HG3 LYS 18 1HG LYS 18 9.300 1.804 -7.235 123 HD2 LYS 18 2HD LYS 18 10.831 3.512 -8.032 124 HD3 LYS 18 1HD LYS 18 11.330 3.861 -6.373 125 HE2 LYS 18 2HE LYS 18 12.127 1.557 -6.140 126 HE3 LYS 18 1HE LYS 18 11.648 1.230 -7.801 127 HZ1 LYS 18 1HZ LYS 18 13.717 3.184 -6.942 128 HZ2 LYS 18 2HZ LYS 18 13.235 2.909 -8.532 129 HZ3 LYS 18 3HZ LYS 18 13.986 1.678 -7.661 130 H ALA 19 H ALA 19 7.755 4.250 -3.566 131 HA ALA 19 HA ALA 19 9.003 2.185 -2.128 132 HB1 ALA 19 1HB ALA 19 7.507 4.576 -1.043 133 HB2 ALA 19 2HB ALA 19 9.215 4.546 -1.484 134 HB3 ALA 19 3HB ALA 19 8.634 3.570 -0.136 135 H CYS 20 H CYS 20 5.683 3.346 -2.152 136 HA CYS 20 HA CYS 20 4.547 1.606 -0.355 137 HB2 CYS 20 2HB CYS 20 3.584 3.166 -2.659 138 HB3 CYS 20 1HB CYS 20 2.541 1.863 -2.108 139 H LYS 21 H LYS 21 4.889 1.138 -3.872 140 HA LYS 21 HA LYS 21 3.672 -1.372 -3.902 141 HB2 LYS 21 2HB LYS 21 4.043 -0.022 -5.922 142 HB3 LYS 21 1HB LYS 21 5.774 -0.283 -5.786 143 HG2 LYS 21 2HG LYS 21 5.460 -2.676 -6.150 144 HG3 LYS 21 1HG LYS 21 3.716 -2.443 -6.261 145 HD2 LYS 21 2HD LYS 21 5.749 -1.177 -8.107 146 HD3 LYS 21 1HD LYS 21 4.854 -2.648 -8.472 147 HE2 LYS 21 2HE LYS 21 3.569 0.033 -7.903 148 HE3 LYS 21 1HE LYS 21 3.912 -0.589 -9.508 149 HZ1 LYS 21 1HZ LYS 21 2.400 -2.365 -9.183 150 HZ2 LYS 21 2HZ LYS 21 1.581 -0.970 -8.741 151 HZ3 LYS 21 3HZ LYS 21 2.169 -2.022 -7.565 152 H SER 22 H SER 22 7.033 -0.456 -3.321 153 HA SER 22 HA SER 22 7.982 -3.136 -3.325 154 HB2 SER 22 2HB SER 22 9.427 -1.123 -3.744 155 HB3 SER 22 1HB SER 22 9.277 -0.719 -2.037 156 HG SER 22 HG SER 22 10.338 -2.667 -1.517 157 H VAL 23 H VAL 23 7.219 -0.834 -0.676 158 HA VAL 23 HA VAL 23 7.826 -2.585 1.426 159 HB VAL 23 HB VAL 23 5.905 -0.221 1.415 160 HG11 VAL 23 1HG1 VAL 23 7.134 -1.681 3.756 161 HG12 VAL 23 2HG1 VAL 23 5.427 -1.683 3.313 162 HG13 VAL 23 3HG1 VAL 23 6.196 -0.195 3.866 163 HG21 VAL 23 1HG2 VAL 23 7.760 0.998 2.444 164 HG22 VAL 23 2HG2 VAL 23 8.195 0.384 0.848 165 HG23 VAL 23 3HG2 VAL 23 8.779 -0.433 2.299 166 H CYS 24 H CYS 24 4.822 -2.049 -0.350 167 HA CYS 24 HA CYS 24 3.252 -3.708 1.222 168 HB2 CYS 24 2HB CYS 24 2.997 -2.948 -1.680 169 HB3 CYS 24 1HB CYS 24 1.811 -3.945 -0.845 170 H LYS 25 H LYS 25 5.433 -4.563 -1.453 171 HA LYS 25 HA LYS 25 4.668 -7.302 -1.649 172 HB2 LYS 25 2HB LYS 25 7.335 -5.991 -2.183 173 HB3 LYS 25 1HB LYS 25 6.919 -7.628 -2.645 174 HG2 LYS 25 2HG LYS 25 5.225 -6.769 -4.162 175 HG3 LYS 25 1HG LYS 25 5.619 -5.121 -3.663 176 HD2 LYS 25 2HD LYS 25 7.915 -5.422 -4.452 177 HD3 LYS 25 1HD LYS 25 7.528 -7.067 -4.950 178 HE2 LYS 25 2HE LYS 25 5.905 -6.224 -6.537 179 HE3 LYS 25 1HE LYS 25 6.227 -4.571 -6.012 180 HZ1 LYS 25 1HZ LYS 25 8.200 -6.384 -7.303 181 HZ2 LYS 25 2HZ LYS 25 8.512 -4.826 -6.804 182 HZ3 LYS 25 3HZ LYS 25 7.413 -5.102 -8.049 183 H GLU 26 H GLU 26 6.858 -5.509 0.314 184 HA GLU 26 HA GLU 26 8.211 -7.696 1.490 185 HB2 GLU 26 2HB GLU 26 8.033 -4.773 2.188 186 HB3 GLU 26 1HB GLU 26 9.074 -5.910 3.045 187 HG2 GLU 26 2HG GLU 26 10.384 -6.330 1.147 188 HG3 GLU 26 1HG GLU 26 9.186 -5.626 0.071 189 H HIS 27 H HIS 27 5.423 -5.802 2.416 190 HA HIS 27 HA HIS 27 5.204 -7.272 4.890 191 HB2 HIS 27 2HB HIS 27 3.497 -5.112 3.676 192 HB3 HIS 27 1HB HIS 27 2.938 -6.038 5.062 193 HD1 HIS 27 1HD HIS 27 3.609 -5.114 7.298 194 HD2 HIS 27 2HD HIS 27 6.027 -3.757 4.215 195 HE1 HIS 27 1HE HIS 27 5.196 -3.472 8.355 196 H TYR 28 H TYR 28 3.461 -7.243 1.784 197 HA TYR 28 HA TYR 28 2.157 -9.738 2.641 198 HB2 TYR 28 2HB TYR 28 0.978 -7.667 0.797 199 HB3 TYR 28 1HB TYR 28 0.160 -9.073 1.453 200 HD1 TYR 28 1HD TYR 28 1.314 -5.663 2.106 201 HD2 TYR 28 2HD TYR 28 -0.757 -9.000 3.753 202 HE1 TYR 28 1HE TYR 28 0.471 -4.240 3.906 203 HE2 TYR 28 2HE TYR 28 -1.609 -7.554 5.567 204 HH TYR 28 HH TYR 28 -1.013 -5.471 6.698 205 H HIS 29 H HIS 29 2.460 -11.364 1.193 206 HA HIS 29 HA HIS 29 4.223 -10.968 -1.034 207 HB2 HIS 29 2HB HIS 29 2.686 -13.403 -0.121 208 HB3 HIS 29 1HB HIS 29 3.813 -13.423 -1.466 209 HD1 HIS 29 1HD HIS 29 3.781 -14.583 1.798 210 HD2 HIS 29 2HD HIS 29 6.416 -12.125 -0.276 211 HE1 HIS 29 1HE HIS 29 5.965 -14.713 3.033 212 H HIS 30 H HIS 30 0.875 -10.987 -0.584 213 HA HIS 30 HA HIS 30 0.299 -11.459 -3.404 214 HB2 HIS 30 2HB HIS 30 -1.593 -11.004 -1.086 215 HB3 HIS 30 1HB HIS 30 -2.074 -11.403 -2.730 216 HD1 HIS 30 1HD HIS 30 -1.069 -12.965 0.465 217 HD2 HIS 30 2HD HIS 30 -1.272 -14.048 -3.535 218 HE1 HIS 30 1HE HIS 30 -0.907 -15.445 0.420 219 H ALA 31 H ALA 31 1.236 -8.830 -1.657 220 HA ALA 31 HA ALA 31 -0.758 -6.995 -2.686 221 HB1 ALA 31 1HB ALA 31 1.720 -6.400 -1.078 222 HB2 ALA 31 2HB ALA 31 0.063 -6.557 -0.455 223 HB3 ALA 31 3HB ALA 31 0.472 -5.251 -1.551 224 H CYS 32 H CYS 32 -0.638 -5.929 -4.418 225 HA CYS 32 HA CYS 32 1.888 -5.839 -5.909 226 HB2 CYS 32 2HB CYS 32 0.209 -5.629 -7.874 227 HB3 CYS 32 1HB CYS 32 0.475 -7.209 -7.137 228 H LYS 33 H LYS 33 -0.809 -4.018 -4.673 229 HA LYS 33 HA LYS 33 0.284 -1.628 -5.966 230 HB2 LYS 33 2HB LYS 33 -1.750 -2.269 -7.080 231 HB3 LYS 33 1HB LYS 33 -2.585 -2.431 -5.554 232 HG2 LYS 33 2HG LYS 33 -2.567 -0.045 -5.238 233 HG3 LYS 33 1HG LYS 33 -1.553 0.173 -6.665 234 HD2 LYS 33 2HD LYS 33 -3.304 -0.744 -8.081 235 HD3 LYS 33 1HD LYS 33 -4.317 -1.035 -6.670 236 HE2 LYS 33 2HE LYS 33 -3.338 1.684 -7.515 237 HE3 LYS 33 1HE LYS 33 -4.900 1.013 -7.974 238 HZ1 LYS 33 1HZ LYS 33 -4.024 1.427 -5.165 239 HZ2 LYS 33 2HZ LYS 33 -5.563 0.955 -5.706 240 HZ3 LYS 33 3HZ LYS 33 -4.995 2.494 -6.022 241 H GLY 34 H GLY 34 0.610 0.082 -4.678 242 HA2 GLY 34 2HA GLY 34 -0.464 -0.029 -1.945 243 HA3 GLY 34 1HA GLY 34 1.209 0.431 -2.262 244 H GLU 35 H GLU 35 -1.300 1.870 -1.225 245 HA GLU 35 HA GLU 35 -0.994 4.310 -2.844 246 HB2 GLU 35 2HB GLU 35 -2.843 2.828 -3.714 247 HB3 GLU 35 1HB GLU 35 -3.596 3.043 -2.139 248 HG2 GLU 35 2HG GLU 35 -3.904 5.370 -2.550 249 HG3 GLU 35 1HG GLU 35 -3.065 5.229 -4.106 250 H CYS 36 H CYS 36 -1.035 6.073 -1.472 251 HA CYS 36 HA CYS 36 -1.457 5.555 1.371 252 HB2 CYS 36 2HB CYS 36 -0.306 7.938 -0.060 253 HB3 CYS 36 1HB CYS 36 -0.456 7.784 1.683 254 H GLU 37 H GLU 37 -3.007 6.456 2.583 255 HA GLU 37 HA GLU 37 -4.649 8.522 1.369 256 HB2 GLU 37 2HB GLU 37 -5.768 6.063 2.725 257 HB3 GLU 37 1HB GLU 37 -6.708 7.494 2.341 258 HG2 GLU 37 2HG GLU 37 -6.092 7.114 -0.072 259 HG3 GLU 37 1HG GLU 37 -5.429 5.561 0.433 260 H TYR 38 H TYR 38 -5.168 10.087 2.676 261 HA TYR 38 HA TYR 38 -3.937 10.043 5.290 262 HB2 TYR 38 2HB TYR 38 -5.150 12.287 3.659 263 HB3 TYR 38 1HB TYR 38 -4.501 12.497 5.280 264 HD1 TYR 38 1HD TYR 38 -2.200 12.846 5.606 265 HD2 TYR 38 2HD TYR 38 -3.583 11.478 1.818 266 HE1 TYR 38 1HE TYR 38 0.038 13.158 4.683 267 HE2 TYR 38 2HE TYR 38 -1.345 11.785 0.884 268 HH TYR 38 HH TYR 38 1.382 12.376 2.879 269 H HIS 39 H HIS 39 -4.985 10.081 7.120 270 HA HIS 39 HA HIS 39 -7.878 10.445 7.078 271 HB2 HIS 39 2HB HIS 39 -7.106 8.002 7.413 272 HB3 HIS 39 1HB HIS 39 -6.427 8.543 8.940 273 HD1 HIS 39 1HD HIS 39 -9.688 7.795 7.260 274 HD2 HIS 39 2HD HIS 39 -8.284 9.103 10.948 275 HE1 HIS 39 1HE HIS 39 -11.642 7.653 8.831 276 H GLY 40 H GLY 40 -7.689 12.517 7.698 277 HA2 GLY 40 2HA GLY 40 -7.490 14.237 9.234 278 HA3 GLY 40 1HA GLY 40 -6.767 13.095 10.372 279 H ARG 41 H ARG 41 -4.674 13.380 10.752 280 HA ARG 41 HA ARG 41 -3.070 14.875 8.798 281 HB2 ARG 41 2HB ARG 41 -3.054 15.480 11.258 282 HB3 ARG 41 1HB ARG 41 -2.266 13.936 11.557 283 HG2 ARG 41 2HG ARG 41 -0.506 14.718 9.869 284 HG3 ARG 41 1HG ARG 41 -1.211 16.318 10.079 285 HD2 ARG 41 2HD ARG 41 0.615 16.168 11.588 286 HD3 ARG 41 1HD ARG 41 -0.860 16.021 12.545 287 HE ARG 41 HE ARG 41 -0.137 13.439 11.920 288 HH11 ARG 41 1HH1 ARG 41 1.338 16.093 13.758 289 HH12 ARG 41 2HH1 ARG 41 2.311 15.071 14.684 290 HH21 ARG 41 1HH2 ARG 41 1.154 12.091 13.128 291 HH22 ARG 41 2HH2 ARG 41 2.237 12.701 14.324 292 H GLU 42 H GLU 42 -3.462 11.797 10.327 293 HA GLU 42 HA GLU 42 -0.901 10.744 9.642 294 HB2 GLU 42 2HB GLU 42 -3.379 9.444 10.738 295 HB3 GLU 42 1HB GLU 42 -1.802 8.675 10.607 296 HG2 GLU 42 2HG GLU 42 -2.365 11.149 12.222 297 HG3 GLU 42 1HG GLU 42 -2.279 9.514 12.874 298 H VAL 43 H VAL 43 -0.491 8.977 8.263 299 HA VAL 43 HA VAL 43 -2.480 8.354 6.264 300 HB VAL 43 HB VAL 43 -1.410 10.364 5.334 301 HG11 VAL 43 1HG1 VAL 43 0.735 10.277 6.475 302 HG12 VAL 43 2HG1 VAL 43 0.946 10.384 4.715 303 HG13 VAL 43 3HG1 VAL 43 1.155 8.836 5.536 304 HG21 VAL 43 1HG2 VAL 43 -0.635 9.462 3.192 305 HG22 VAL 43 2HG2 VAL 43 -2.092 8.642 3.763 306 HG23 VAL 43 3HG2 VAL 43 -0.518 7.859 3.921 307 H HIS 44 H HIS 44 -2.296 6.328 5.611 308 HA HIS 44 HA HIS 44 0.283 5.018 5.890 309 HB2 HIS 44 2HB HIS 44 -2.346 4.003 6.883 310 HB3 HIS 44 1HB HIS 44 -1.232 2.852 6.149 311 HD1 HIS 44 1HD HIS 44 -1.896 2.584 9.170 312 HD2 HIS 44 2HD HIS 44 1.322 4.731 7.631 313 HE1 HIS 44 1HE HIS 44 -0.154 2.641 10.983 314 H CYS 45 H CYS 45 0.528 3.150 4.493 315 HA CYS 45 HA CYS 45 -0.684 3.827 1.954 316 HB2 CYS 45 2HB CYS 45 1.798 3.763 2.145 317 HB3 CYS 45 1HB CYS 45 1.681 2.058 2.577 318 H HIS 46 H HIS 46 -2.265 2.623 1.282 319 HA HIS 46 HA HIS 46 -2.909 0.219 2.699 320 HB2 HIS 46 2HB HIS 46 -4.382 1.805 0.576 321 HB3 HIS 46 1HB HIS 46 -5.035 0.410 1.426 322 HD1 HIS 46 1HD HIS 46 -6.355 3.331 1.621 323 HD2 HIS 46 2HD HIS 46 -3.716 1.655 4.366 324 HE1 HIS 46 1HE HIS 46 -6.799 4.476 3.806 325 H CYS 47 H CYS 47 -2.391 -1.657 1.968 326 HA CYS 47 HA CYS 47 -1.234 -1.874 -0.688 327 HB2 CYS 47 2HB CYS 47 -1.181 -3.768 1.656 328 HB3 CYS 47 1HB CYS 47 -0.306 -3.980 0.143 329 H TYR 48 H TYR 48 -2.252 -2.837 -2.234 330 HA TYR 48 HA TYR 48 -4.673 -4.414 -1.644 331 HB2 TYR 48 2HB TYR 48 -4.024 -2.999 -4.236 332 HB3 TYR 48 1HB TYR 48 -5.549 -3.724 -3.765 333 HD1 TYR 48 1HD TYR 48 -7.119 -2.489 -2.350 334 HD2 TYR 48 2HD TYR 48 -3.318 -0.881 -3.355 335 HE1 TYR 48 1HE TYR 48 -7.850 -0.272 -1.586 336 HE2 TYR 48 2HE TYR 48 -4.017 1.299 -2.607 337 HH TYR 48 HH TYR 48 -6.123 2.591 -2.270 338 H GLY 49 H GLY 49 -4.924 -6.289 -2.850 339 HA2 GLY 49 2HA GLY 49 -2.902 -7.066 -4.751 340 HA3 GLY 49 1HA GLY 49 -2.915 -7.998 -3.256 341 H ASP 50 H ASP 50 -3.400 -9.698 -4.975 342 HA ASP 50 HA ASP 50 -6.256 -10.044 -4.885 343 HB2 ASP 50 2HB ASP 50 -6.379 -10.871 -7.153 344 HB3 ASP 50 1HB ASP 50 -5.832 -9.203 -7.167 345 H TYR 51 H TYR 51 -6.905 -12.239 -4.961 346 HA TYR 51 HA TYR 51 -4.726 -14.041 -4.202 347 HB2 TYR 51 2HB TYR 51 -7.600 -14.014 -3.303 348 HB3 TYR 51 1HB TYR 51 -6.513 -15.359 -3.017 349 HD1 TYR 51 1HD TYR 51 -7.575 -12.093 -1.936 350 HD2 TYR 51 2HD TYR 51 -4.505 -15.011 -1.556 351 HE1 TYR 51 1HE TYR 51 -6.831 -11.036 0.130 352 HE2 TYR 51 2HE TYR 51 -3.748 -13.960 0.515 353 HH TYR 51 HH TYR 51 -5.610 -11.661 2.138 354 H HIS 52 H HIS 52 -4.255 -15.437 -5.631 355 HA HIS 52 HA HIS 52 -4.289 -17.029 -7.181 356 HB2 HIS 52 2HB HIS 52 -6.956 -17.705 -5.916 357 HB3 HIS 52 1HB HIS 52 -6.001 -18.782 -6.932 358 HD1 HIS 52 1HD HIS 52 -3.785 -19.751 -5.858 359 HD2 HIS 52 2HD HIS 52 -6.144 -17.481 -3.304 360 HE1 HIS 52 1HE HIS 52 -2.876 -20.141 -3.537 Start of MODEL 3 1 H1 ALA 1 H ALA 1 -6.586 -11.720 -8.302 2 HA ALA 1 HA ALA 1 -6.386 -12.051 -11.202 3 HB1 ALA 1 1HB ALA 1 -8.748 -11.228 -9.506 4 HB2 ALA 1 2HB ALA 1 -8.410 -12.862 -10.073 5 HB3 ALA 1 3HB ALA 1 -8.786 -11.588 -11.232 6 H HIS 2 H HIS 2 -7.928 -9.359 -9.328 7 HA HIS 2 HA HIS 2 -6.298 -7.586 -10.974 8 HB2 HIS 2 2HB HIS 2 -8.684 -7.598 -11.710 9 HB3 HIS 2 1HB HIS 2 -9.158 -7.087 -10.094 10 HD1 HIS 2 1HD HIS 2 -9.269 -4.639 -9.724 11 HD2 HIS 2 2HD HIS 2 -6.994 -5.626 -13.042 12 HE1 HIS 2 1HE HIS 2 -8.640 -2.438 -10.813 13 H CYS 3 H CYS 3 -5.552 -5.682 -9.967 14 HA CYS 3 HA CYS 3 -5.222 -5.999 -7.120 15 HB2 CYS 3 2HB CYS 3 -4.014 -3.994 -9.009 16 HB3 CYS 3 1HB CYS 3 -3.590 -4.173 -7.311 17 H ASP 4 H ASP 4 -7.594 -5.509 -6.851 18 HA ASP 4 HA ASP 4 -7.644 -2.745 -5.957 19 HB2 ASP 4 2HB ASP 4 -9.818 -2.216 -6.833 20 HB3 ASP 4 1HB ASP 4 -8.816 -2.759 -8.167 21 H HIS 5 H HIS 5 -7.565 -5.600 -4.958 22 HA HIS 5 HA HIS 5 -9.746 -5.355 -3.008 23 HB2 HIS 5 2HB HIS 5 -9.530 -7.545 -4.291 24 HB3 HIS 5 1HB HIS 5 -7.960 -7.759 -3.532 25 HD1 HIS 5 1HD HIS 5 -11.550 -8.378 -3.010 26 HD2 HIS 5 2HD HIS 5 -8.139 -8.118 -0.650 27 HE1 HIS 5 1HE HIS 5 -12.114 -9.506 -0.836 28 H PHE 6 H PHE 6 -9.214 -5.086 -0.871 29 HA PHE 6 HA PHE 6 -6.555 -4.077 -0.384 30 HB2 PHE 6 2HB PHE 6 -8.935 -4.304 1.470 31 HB3 PHE 6 1HB PHE 6 -7.435 -3.473 1.831 32 HD1 PHE 6 1HD PHE 6 -10.549 -3.370 -0.090 33 HD2 PHE 6 2HD PHE 6 -6.970 -1.299 0.907 34 HE1 PHE 6 1HE PHE 6 -11.505 -1.297 -0.981 35 HE2 PHE 6 2HE PHE 6 -7.921 0.776 0.016 36 HZ PHE 6 HZ PHE 6 -10.201 0.782 -0.933 37 H LEU 7 H LEU 7 -4.979 -5.240 0.455 38 HA LEU 7 HA LEU 7 -5.496 -7.851 1.628 39 HB2 LEU 7 2HB LEU 7 -2.914 -6.296 1.401 40 HB3 LEU 7 1HB LEU 7 -3.063 -7.980 1.847 41 HG LEU 7 HG LEU 7 -3.678 -6.813 -0.868 42 HD11 LEU 7 1HD1 LEU 7 -1.417 -8.512 0.132 43 HD12 LEU 7 2HD1 LEU 7 -1.316 -6.821 -0.355 44 HD13 LEU 7 3HD1 LEU 7 -1.662 -8.065 -1.549 45 HD21 LEU 7 1HD2 LEU 7 -3.654 -9.676 0.083 46 HD22 LEU 7 2HD2 LEU 7 -3.875 -9.150 -1.583 47 HD23 LEU 7 3HD2 LEU 7 -5.086 -8.752 -0.366 48 H GLY 8 H GLY 8 -4.287 -4.674 2.503 49 HA2 GLY 8 2HA GLY 8 -5.361 -4.514 5.015 50 HA3 GLY 8 1HA GLY 8 -3.759 -5.230 5.189 51 H GLU 9 H GLU 9 -3.526 -3.112 6.371 52 HA GLU 9 HA GLU 9 -2.653 -1.107 4.442 53 HB2 GLU 9 2HB GLU 9 -2.993 0.585 6.205 54 HB3 GLU 9 1HB GLU 9 -4.479 -0.243 5.775 55 HG2 GLU 9 2HG GLU 9 -4.243 -1.646 7.784 56 HG3 GLU 9 1HG GLU 9 -2.802 -0.728 8.222 57 H ALA 10 H ALA 10 -0.731 -0.057 4.825 58 HA ALA 10 HA ALA 10 1.045 -1.155 6.873 59 HB1 ALA 10 1HB ALA 10 2.838 -1.392 5.213 60 HB2 ALA 10 2HB ALA 10 1.711 -0.940 3.932 61 HB3 ALA 10 3HB ALA 10 1.471 -2.439 4.831 62 HA PRO 11 HA PRO 11 1.959 3.228 6.983 63 HB2 PRO 11 2HB PRO 11 4.044 3.160 8.717 64 HB3 PRO 11 1HB PRO 11 2.373 2.928 9.245 65 HG2 PRO 11 2HG PRO 11 4.506 0.899 8.754 66 HG3 PRO 11 1HG PRO 11 3.289 0.953 10.042 67 HD2 PRO 11 2HD PRO 11 3.104 -0.614 7.799 68 HD3 PRO 11 1HD PRO 11 1.705 -0.048 8.728 69 H VAL 12 H VAL 12 3.361 4.596 5.870 70 HA VAL 12 HA VAL 12 5.892 3.514 4.881 71 HB VAL 12 HB VAL 12 4.107 3.131 3.122 72 HG11 VAL 12 1HG1 VAL 12 2.712 5.045 3.512 73 HG12 VAL 12 2HG1 VAL 12 3.279 5.041 1.843 74 HG13 VAL 12 3HG1 VAL 12 4.011 6.133 3.021 75 HG21 VAL 12 1HG2 VAL 12 5.416 4.059 1.239 76 HG22 VAL 12 2HG2 VAL 12 6.438 3.285 2.448 77 HG23 VAL 12 3HG2 VAL 12 6.327 5.043 2.384 78 H TYR 13 H TYR 13 7.440 5.163 4.476 79 HA TYR 13 HA TYR 13 6.597 7.888 4.372 80 HB2 TYR 13 2HB TYR 13 6.865 7.166 6.880 81 HB3 TYR 13 1HB TYR 13 8.588 7.209 6.531 82 HD1 TYR 13 1HD TYR 13 9.401 9.486 5.375 83 HD2 TYR 13 2HD TYR 13 5.868 9.053 7.697 84 HE1 TYR 13 1HE TYR 13 9.404 11.892 5.813 85 HE2 TYR 13 2HE TYR 13 5.853 11.454 8.139 86 HH TYR 13 HH TYR 13 7.689 13.622 6.410 87 HA PRO 14 HA PRO 14 7.150 9.486 3.411 88 HB2 PRO 14 2HB PRO 14 8.141 10.338 0.866 89 HB3 PRO 14 1HB PRO 14 8.337 11.151 2.419 90 HG2 PRO 14 2HG PRO 14 10.401 10.014 0.967 91 HG3 PRO 14 1HG PRO 14 10.451 10.331 2.711 92 HD2 PRO 14 2HD PRO 14 9.876 7.786 1.246 93 HD3 PRO 14 1HD PRO 14 10.830 8.046 2.723 94 H CYS 15 H CYS 15 5.499 9.971 1.738 95 HA CYS 15 HA CYS 15 4.594 7.548 0.558 96 HB2 CYS 15 2HB CYS 15 2.829 8.746 1.455 97 HB3 CYS 15 1HB CYS 15 3.392 10.275 0.791 98 H LYS 16 H LYS 16 5.895 6.963 -0.971 99 HA LYS 16 HA LYS 16 5.365 8.242 -3.551 100 HB2 LYS 16 2HB LYS 16 7.921 6.953 -2.577 101 HB3 LYS 16 1HB LYS 16 7.495 6.828 -4.270 102 HG2 LYS 16 2HG LYS 16 9.035 8.626 -4.020 103 HG3 LYS 16 1HG LYS 16 7.457 9.318 -4.371 104 HD2 LYS 16 2HD LYS 16 7.140 9.741 -2.007 105 HD3 LYS 16 1HD LYS 16 8.759 9.120 -1.662 106 HE2 LYS 16 2HE LYS 16 8.062 11.535 -3.356 107 HE3 LYS 16 1HE LYS 16 8.815 11.563 -1.764 108 HZ1 LYS 16 1HZ LYS 16 10.748 10.404 -2.754 109 HZ2 LYS 16 2HZ LYS 16 10.472 11.886 -3.483 110 HZ3 LYS 16 3HZ LYS 16 10.028 10.478 -4.263 111 H GLU 17 H GLU 17 4.586 6.821 -5.056 112 HA GLU 17 HA GLU 17 3.190 4.591 -4.129 113 HB2 GLU 17 2HB GLU 17 3.980 5.317 -6.924 114 HB3 GLU 17 1HB GLU 17 3.060 3.869 -6.562 115 HG2 GLU 17 2HG GLU 17 1.414 5.331 -5.423 116 HG3 GLU 17 1HG GLU 17 2.270 6.715 -6.105 117 H LYS 18 H LYS 18 6.227 4.695 -5.812 118 HA LYS 18 HA LYS 18 6.595 1.924 -5.950 119 HB2 LYS 18 2HB LYS 18 8.975 2.380 -6.354 120 HB3 LYS 18 1HB LYS 18 7.922 3.394 -7.323 121 HG2 LYS 18 2HG LYS 18 8.261 5.201 -5.631 122 HG3 LYS 18 1HG LYS 18 9.468 4.160 -4.883 123 HD2 LYS 18 2HD LYS 18 9.540 5.148 -7.731 124 HD3 LYS 18 1HD LYS 18 10.427 5.824 -6.367 125 HE2 LYS 18 2HE LYS 18 10.733 3.005 -7.421 126 HE3 LYS 18 1HE LYS 18 11.812 4.343 -7.795 127 HZ1 LYS 18 1HZ LYS 18 12.757 3.022 -6.064 128 HZ2 LYS 18 2HZ LYS 18 11.367 3.119 -5.130 129 HZ3 LYS 18 3HZ LYS 18 12.297 4.505 -5.398 130 H ALA 19 H ALA 19 7.431 4.188 -3.404 131 HA ALA 19 HA ALA 19 8.819 2.303 -1.749 132 HB1 ALA 19 1HB ALA 19 9.174 4.741 -1.554 133 HB2 ALA 19 2HB ALA 19 8.668 4.034 -0.020 134 HB3 ALA 19 3HB ALA 19 7.511 4.928 -1.000 135 H CYS 20 H CYS 20 5.556 3.580 -1.896 136 HA CYS 20 HA CYS 20 4.452 2.341 0.348 137 HB2 CYS 20 2HB CYS 20 3.356 4.176 -0.840 138 HB3 CYS 20 1HB CYS 20 3.195 3.179 -2.276 139 H LYS 21 H LYS 21 4.523 1.333 -3.049 140 HA LYS 21 HA LYS 21 3.253 -1.127 -2.785 141 HB2 LYS 21 2HB LYS 21 3.734 0.033 -4.909 142 HB3 LYS 21 1HB LYS 21 5.441 -0.296 -4.692 143 HG2 LYS 21 2HG LYS 21 5.007 -2.692 -4.888 144 HG3 LYS 21 1HG LYS 21 3.282 -2.361 -5.092 145 HD2 LYS 21 2HD LYS 21 3.772 -1.027 -7.075 146 HD3 LYS 21 1HD LYS 21 5.491 -1.363 -6.882 147 HE2 LYS 21 2HE LYS 21 5.045 -3.751 -7.200 148 HE3 LYS 21 1HE LYS 21 3.328 -3.399 -7.401 149 HZ1 LYS 21 1HZ LYS 21 3.860 -2.073 -9.340 150 HZ2 LYS 21 2HZ LYS 21 4.446 -3.638 -9.528 151 HZ3 LYS 21 3HZ LYS 21 5.508 -2.393 -9.135 152 H SER 22 H SER 22 6.647 -0.205 -2.465 153 HA SER 22 HA SER 22 7.771 -2.741 -2.153 154 HB2 SER 22 2HB SER 22 8.671 -0.093 -1.007 155 HB3 SER 22 1HB SER 22 9.664 -1.545 -1.058 156 HG SER 22 HG SER 22 8.581 -0.121 -3.266 157 H VAL 23 H VAL 23 6.763 -0.430 0.425 158 HA VAL 23 HA VAL 23 7.362 -2.286 2.473 159 HB VAL 23 HB VAL 23 7.276 0.167 2.891 160 HG11 VAL 23 1HG1 VAL 23 5.330 0.791 1.638 161 HG12 VAL 23 2HG1 VAL 23 5.151 1.290 3.323 162 HG13 VAL 23 3HG1 VAL 23 4.294 -0.131 2.728 163 HG21 VAL 23 1HG2 VAL 23 6.240 0.083 5.113 164 HG22 VAL 23 2HG2 VAL 23 7.220 -1.348 4.785 165 HG23 VAL 23 3HG2 VAL 23 5.462 -1.437 4.681 166 H CYS 24 H CYS 24 4.406 -1.561 0.708 167 HA CYS 24 HA CYS 24 2.707 -3.170 2.177 168 HB2 CYS 24 2HB CYS 24 2.685 -2.278 -0.676 169 HB3 CYS 24 1HB CYS 24 1.504 -3.454 -0.110 170 H LYS 25 H LYS 25 4.977 -4.073 -0.403 171 HA LYS 25 HA LYS 25 4.056 -6.774 -0.452 172 HB2 LYS 25 2HB LYS 25 6.659 -5.619 -1.465 173 HB3 LYS 25 1HB LYS 25 6.100 -7.260 -1.756 174 HG2 LYS 25 2HG LYS 25 4.137 -6.350 -2.941 175 HG3 LYS 25 1HG LYS 25 4.770 -4.725 -2.692 176 HD2 LYS 25 2HD LYS 25 5.350 -5.403 -4.908 177 HD3 LYS 25 1HD LYS 25 6.824 -5.424 -3.943 178 HE2 LYS 25 2HE LYS 25 6.759 -7.393 -5.336 179 HE3 LYS 25 1HE LYS 25 6.553 -7.879 -3.660 180 HZ1 LYS 25 1HZ LYS 25 4.124 -8.038 -4.080 181 HZ2 LYS 25 2HZ LYS 25 5.007 -9.056 -5.053 182 HZ3 LYS 25 3HZ LYS 25 4.392 -7.634 -5.702 183 H GLU 26 H GLU 26 6.372 -5.028 1.419 184 HA GLU 26 HA GLU 26 7.712 -7.273 2.491 185 HB2 GLU 26 2HB GLU 26 7.336 -4.512 3.653 186 HB3 GLU 26 1HB GLU 26 8.389 -5.742 4.337 187 HG2 GLU 26 2HG GLU 26 8.653 -4.394 1.666 188 HG3 GLU 26 1HG GLU 26 9.728 -4.246 3.059 189 H HIS 27 H HIS 27 4.870 -5.508 3.437 190 HA HIS 27 HA HIS 27 4.400 -7.198 5.720 191 HB2 HIS 27 2HB HIS 27 2.608 -5.235 4.271 192 HB3 HIS 27 1HB HIS 27 2.082 -6.161 5.665 193 HD1 HIS 27 1HD HIS 27 2.451 -5.057 7.867 194 HD2 HIS 27 2HD HIS 27 4.847 -3.475 4.884 195 HE1 HIS 27 1HE HIS 27 3.587 -3.038 8.885 196 H TYR 28 H TYR 28 2.773 -6.793 2.592 197 HA TYR 28 HA TYR 28 1.760 -9.543 2.777 198 HB2 TYR 28 2HB TYR 28 0.439 -7.262 1.300 199 HB3 TYR 28 1HB TYR 28 -0.246 -8.817 1.762 200 HD1 TYR 28 1HD TYR 28 0.172 -5.382 2.684 201 HD2 TYR 28 2HD TYR 28 -0.614 -9.255 4.249 202 HE1 TYR 28 1HE TYR 28 -0.706 -4.367 4.736 203 HE2 TYR 28 2HE TYR 28 -1.497 -8.257 6.294 204 HH TYR 28 HH TYR 28 -2.243 -4.982 6.619 205 H HIS 29 H HIS 29 3.031 -10.623 1.366 206 HA HIS 29 HA HIS 29 4.649 -9.471 -0.589 207 HB2 HIS 29 2HB HIS 29 3.743 -12.349 -0.439 208 HB3 HIS 29 1HB HIS 29 5.048 -11.758 -1.457 209 HD1 HIS 29 1HD HIS 29 6.120 -9.819 1.022 210 HD2 HIS 29 2HD HIS 29 5.507 -13.938 1.001 211 HE1 HIS 29 1HE HIS 29 7.549 -10.735 2.859 212 H HIS 30 H HIS 30 1.375 -10.575 -0.907 213 HA HIS 30 HA HIS 30 1.456 -10.594 -3.780 214 HB2 HIS 30 2HB HIS 30 -0.774 -10.989 -1.812 215 HB3 HIS 30 1HB HIS 30 -1.083 -10.832 -3.534 216 HD1 HIS 30 1HD HIS 30 -1.056 -12.940 -4.798 217 HD2 HIS 30 2HD HIS 30 1.094 -13.206 -1.259 218 HE1 HIS 30 1HE HIS 30 -0.281 -15.347 -4.639 219 H ALA 31 H ALA 31 1.604 -8.068 -1.818 220 HA ALA 31 HA ALA 31 -0.390 -6.359 -2.865 221 HB1 ALA 31 1HB ALA 31 0.923 -4.524 -1.960 222 HB2 ALA 31 2HB ALA 31 2.291 -5.607 -1.709 223 HB3 ALA 31 3HB ALA 31 0.804 -5.836 -0.788 224 H CYS 32 H CYS 32 -0.529 -5.424 -4.703 225 HA CYS 32 HA CYS 32 1.840 -5.280 -6.433 226 HB2 CYS 32 2HB CYS 32 0.104 -5.556 -8.287 227 HB3 CYS 32 1HB CYS 32 0.516 -6.986 -7.334 228 H LYS 33 H LYS 33 -0.617 -3.584 -4.871 229 HA LYS 33 HA LYS 33 0.156 -1.172 -6.268 230 HB2 LYS 33 2HB LYS 33 -1.757 -1.872 -7.536 231 HB3 LYS 33 1HB LYS 33 -2.704 -2.164 -6.102 232 HG2 LYS 33 2HG LYS 33 -3.465 -0.137 -7.080 233 HG3 LYS 33 1HG LYS 33 -2.569 0.296 -5.627 234 HD2 LYS 33 2HD LYS 33 -0.616 0.846 -6.992 235 HD3 LYS 33 1HD LYS 33 -1.504 0.384 -8.447 236 HE2 LYS 33 2HE LYS 33 -3.181 2.119 -7.926 237 HE3 LYS 33 1HE LYS 33 -2.207 2.609 -6.546 238 HZ1 LYS 33 1HZ LYS 33 -1.919 3.981 -8.515 239 HZ2 LYS 33 2HZ LYS 33 -1.269 2.690 -9.369 240 HZ3 LYS 33 3HZ LYS 33 -0.456 3.334 -8.032 241 H GLY 34 H GLY 34 0.590 0.295 -4.798 242 HA2 GLY 34 2HA GLY 34 -0.687 0.051 -2.173 243 HA3 GLY 34 1HA GLY 34 0.901 0.768 -2.463 244 H GLU 35 H GLU 35 -1.858 1.725 -1.454 245 HA GLU 35 HA GLU 35 -1.918 4.164 -3.109 246 HB2 GLU 35 2HB GLU 35 -3.873 2.733 -3.367 247 HB3 GLU 35 1HB GLU 35 -4.183 2.816 -1.634 248 HG2 GLU 35 2HG GLU 35 -5.683 4.296 -2.720 249 HG3 GLU 35 1HG GLU 35 -4.463 5.286 -1.925 250 H CYS 36 H CYS 36 -1.442 5.956 -2.000 251 HA CYS 36 HA CYS 36 -0.925 5.875 0.811 252 HB2 CYS 36 2HB CYS 36 -0.852 8.112 -1.195 253 HB3 CYS 36 1HB CYS 36 -0.503 8.343 0.505 254 H GLU 37 H GLU 37 -2.454 6.014 2.283 255 HA GLU 37 HA GLU 37 -4.742 7.747 1.769 256 HB2 GLU 37 2HB GLU 37 -4.385 5.501 3.755 257 HB3 GLU 37 1HB GLU 37 -5.821 6.497 3.599 258 HG2 GLU 37 2HG GLU 37 -4.728 4.703 1.454 259 HG3 GLU 37 1HG GLU 37 -6.033 4.281 2.557 260 H TYR 38 H TYR 38 -3.968 9.677 2.448 261 HA TYR 38 HA TYR 38 -2.571 9.924 4.955 262 HB2 TYR 38 2HB TYR 38 -3.649 11.909 2.962 263 HB3 TYR 38 1HB TYR 38 -3.064 12.430 4.531 264 HD1 TYR 38 1HD TYR 38 -0.723 12.358 5.069 265 HD2 TYR 38 2HD TYR 38 -2.104 11.100 1.248 266 HE1 TYR 38 1HE TYR 38 1.564 12.487 4.217 267 HE2 TYR 38 2HE TYR 38 0.190 11.216 0.381 268 HH TYR 38 HH TYR 38 2.281 12.480 0.964 269 H HIS 39 H HIS 39 -3.718 9.433 6.660 270 HA HIS 39 HA HIS 39 -6.519 10.286 6.667 271 HB2 HIS 39 2HB HIS 39 -6.088 7.801 6.607 272 HB3 HIS 39 1HB HIS 39 -5.312 7.956 8.174 273 HD1 HIS 39 1HD HIS 39 -8.607 7.564 6.566 274 HD2 HIS 39 2HD HIS 39 -7.128 8.619 10.304 275 HE1 HIS 39 1HE HIS 39 -10.529 7.336 8.171 276 H GLY 40 H GLY 40 -6.082 12.262 7.544 277 HA2 GLY 40 2HA GLY 40 -6.053 13.707 9.308 278 HA3 GLY 40 1HA GLY 40 -5.976 12.319 10.381 279 H ARG 41 H ARG 41 -3.860 11.338 10.666 280 HA ARG 41 HA ARG 41 -1.973 13.473 11.226 281 HB2 ARG 41 2HB ARG 41 -1.903 10.564 11.986 282 HB3 ARG 41 1HB ARG 41 -0.752 11.772 12.506 283 HG2 ARG 41 2HG ARG 41 -2.517 12.935 13.717 284 HG3 ARG 41 1HG ARG 41 -3.686 11.726 13.168 285 HD2 ARG 41 2HD ARG 41 -2.410 9.968 14.262 286 HD3 ARG 41 1HD ARG 41 -1.204 11.150 14.759 287 HE ARG 41 HE ARG 41 -3.821 11.771 15.700 288 HH11 ARG 41 1HH1 ARG 41 -0.945 9.788 16.317 289 HH12 ARG 41 2HH1 ARG 41 -1.192 9.670 17.990 290 HH21 ARG 41 1HH2 ARG 41 -4.187 11.582 18.034 291 HH22 ARG 41 2HH2 ARG 41 -3.100 10.715 18.992 292 H GLU 42 H GLU 42 -1.553 10.152 9.975 293 HA GLU 42 HA GLU 42 0.629 11.178 8.337 294 HB2 GLU 42 2HB GLU 42 1.381 10.197 10.534 295 HB3 GLU 42 1HB GLU 42 0.682 8.672 10.044 296 HG2 GLU 42 2HG GLU 42 2.330 8.371 8.356 297 HG3 GLU 42 1HG GLU 42 2.898 10.036 8.525 298 H VAL 43 H VAL 43 1.326 8.994 6.968 299 HA VAL 43 HA VAL 43 -1.131 8.453 5.533 300 HB VAL 43 HB VAL 43 0.507 9.650 4.219 301 HG11 VAL 43 1HG1 VAL 43 2.547 8.988 5.342 302 HG12 VAL 43 2HG1 VAL 43 2.664 8.689 3.604 303 HG13 VAL 43 3HG1 VAL 43 2.366 7.349 4.711 304 HG21 VAL 43 1HG2 VAL 43 0.269 6.785 3.324 305 HG22 VAL 43 2HG2 VAL 43 0.722 8.141 2.295 306 HG23 VAL 43 3HG2 VAL 43 -0.887 8.081 3.016 307 H HIS 44 H HIS 44 -1.963 6.581 5.408 308 HA HIS 44 HA HIS 44 -0.442 4.194 6.200 309 HB2 HIS 44 2HB HIS 44 -3.450 4.676 6.052 310 HB3 HIS 44 1HB HIS 44 -2.704 3.146 6.465 311 HD1 HIS 44 1HD HIS 44 -3.441 2.866 8.903 312 HD2 HIS 44 2HD HIS 44 -1.855 6.630 8.079 313 HE1 HIS 44 1HE HIS 44 -3.364 4.091 11.102 314 H CYS 45 H CYS 45 -0.114 2.733 4.571 315 HA CYS 45 HA CYS 45 -1.251 3.409 2.002 316 HB2 CYS 45 2HB CYS 45 1.021 1.715 2.879 317 HB3 CYS 45 1HB CYS 45 0.226 1.320 1.357 318 H HIS 46 H HIS 46 -2.908 2.478 1.207 319 HA HIS 46 HA HIS 46 -3.824 0.005 2.377 320 HB2 HIS 46 2HB HIS 46 -5.030 1.911 0.389 321 HB3 HIS 46 1HB HIS 46 -5.652 0.272 0.537 322 HD1 HIS 46 1HD HIS 46 -7.513 2.578 1.227 323 HD2 HIS 46 2HD HIS 46 -5.050 0.723 4.003 324 HE1 HIS 46 1HE HIS 46 -8.622 2.916 3.467 325 H CYS 47 H CYS 47 -3.033 -1.733 1.753 326 HA CYS 47 HA CYS 47 -1.523 -1.833 -0.696 327 HB2 CYS 47 2HB CYS 47 -1.849 -3.910 1.456 328 HB3 CYS 47 1HB CYS 47 -0.581 -3.823 0.236 329 H TYR 48 H TYR 48 -2.664 -2.308 -2.433 330 HA TYR 48 HA TYR 48 -4.916 -4.134 -2.317 331 HB2 TYR 48 2HB TYR 48 -3.666 -2.546 -4.544 332 HB3 TYR 48 1HB TYR 48 -5.052 -3.607 -4.771 333 HD1 TYR 48 1HD TYR 48 -7.201 -2.982 -3.669 334 HD2 TYR 48 2HD TYR 48 -3.887 -0.339 -3.764 335 HE1 TYR 48 1HE TYR 48 -8.702 -1.116 -3.241 336 HE2 TYR 48 2HE TYR 48 -5.397 1.557 -3.319 337 HH TYR 48 HH TYR 48 -8.643 1.139 -2.382 338 H GLY 49 H GLY 49 -4.825 -6.145 -3.236 339 HA2 GLY 49 2HA GLY 49 -2.183 -6.908 -4.239 340 HA3 GLY 49 1HA GLY 49 -2.927 -7.818 -2.947 341 H ASP 50 H ASP 50 -2.097 -9.058 -5.052 342 HA ASP 50 HA ASP 50 -4.431 -9.603 -6.734 343 HB2 ASP 50 2HB ASP 50 -2.489 -8.907 -7.984 344 HB3 ASP 50 1HB ASP 50 -1.492 -10.117 -7.185 345 H TYR 51 H TYR 51 -5.533 -11.273 -6.004 346 HA TYR 51 HA TYR 51 -4.209 -13.403 -4.583 347 HB2 TYR 51 2HB TYR 51 -7.110 -12.911 -5.254 348 HB3 TYR 51 1HB TYR 51 -6.540 -14.354 -4.429 349 HD1 TYR 51 1HD TYR 51 -5.860 -14.267 -2.123 350 HD2 TYR 51 2HD TYR 51 -7.109 -10.748 -4.139 351 HE1 TYR 51 1HE TYR 51 -6.062 -13.117 0.031 352 HE2 TYR 51 2HE TYR 51 -7.311 -9.588 -2.002 353 HH TYR 51 HH TYR 51 -7.707 -10.284 0.477 354 H HIS 52 H HIS 52 -3.652 -15.204 -5.460 355 HA HIS 52 HA HIS 52 -3.772 -15.524 -8.301 356 HB2 HIS 52 2HB HIS 52 -1.816 -16.220 -6.832 357 HB3 HIS 52 1HB HIS 52 -2.803 -17.575 -6.299 358 HD1 HIS 52 1HD HIS 52 -2.661 -19.675 -7.750 359 HD2 HIS 52 2HD HIS 52 -1.292 -16.250 -9.671 360 HE1 HIS 52 1HE HIS 52 -1.673 -20.447 -9.931 Start of MODEL 4 1 H1 ALA 1 H ALA 1 -5.059 -11.451 -11.459 2 HA ALA 1 HA ALA 1 -7.191 -10.327 -12.707 3 HB1 ALA 1 1HB ALA 1 -8.777 -9.665 -10.959 4 HB2 ALA 1 2HB ALA 1 -7.868 -10.611 -9.780 5 HB3 ALA 1 3HB ALA 1 -8.694 -11.420 -11.111 6 H HIS 2 H HIS 2 -7.717 -7.956 -11.443 7 HA HIS 2 HA HIS 2 -5.049 -6.863 -11.366 8 HB2 HIS 2 2HB HIS 2 -7.739 -5.481 -11.374 9 HB3 HIS 2 1HB HIS 2 -6.191 -4.644 -11.399 10 HD1 HIS 2 1HD HIS 2 -4.871 -4.672 -13.676 11 HD2 HIS 2 2HD HIS 2 -8.509 -6.673 -13.733 12 HE1 HIS 2 1HE HIS 2 -5.341 -5.179 -16.093 13 H CYS 3 H CYS 3 -4.417 -5.276 -9.773 14 HA CYS 3 HA CYS 3 -4.906 -6.418 -7.178 15 HB2 CYS 3 2HB CYS 3 -2.956 -4.271 -7.992 16 HB3 CYS 3 1HB CYS 3 -2.928 -5.230 -6.515 17 H ASP 4 H ASP 4 -7.092 -5.525 -7.044 18 HA ASP 4 HA ASP 4 -6.992 -2.750 -6.040 19 HB2 ASP 4 2HB ASP 4 -9.078 -4.045 -7.715 20 HB3 ASP 4 1HB ASP 4 -9.600 -2.885 -6.502 21 H HIS 5 H HIS 5 -7.200 -5.798 -5.009 22 HA HIS 5 HA HIS 5 -9.350 -5.436 -3.138 23 HB2 HIS 5 2HB HIS 5 -8.800 -7.657 -4.106 24 HB3 HIS 5 1HB HIS 5 -7.242 -7.605 -3.303 25 HD1 HIS 5 1HD HIS 5 -9.261 -9.894 -2.826 26 HD2 HIS 5 2HD HIS 5 -8.934 -6.551 -0.388 27 HE1 HIS 5 1HE HIS 5 -10.106 -10.588 -0.550 28 H PHE 6 H PHE 6 -9.056 -4.050 -1.564 29 HA PHE 6 HA PHE 6 -6.572 -3.376 -0.418 30 HB2 PHE 6 2HB PHE 6 -8.372 -1.788 -0.272 31 HB3 PHE 6 1HB PHE 6 -9.437 -2.969 0.472 32 HD1 PHE 6 1HD PHE 6 -9.692 -2.984 2.748 33 HD2 PHE 6 2HD PHE 6 -6.226 -1.127 1.104 34 HE1 PHE 6 1HE PHE 6 -9.060 -2.190 4.984 35 HE2 PHE 6 2HE PHE 6 -5.604 -0.336 3.342 36 HZ PHE 6 HZ PHE 6 -7.014 -0.863 5.280 37 H LEU 7 H LEU 7 -5.429 -4.843 0.494 38 HA LEU 7 HA LEU 7 -6.557 -7.117 1.904 39 HB2 LEU 7 2HB LEU 7 -3.686 -6.304 1.478 40 HB3 LEU 7 1HB LEU 7 -4.217 -7.847 2.092 41 HG LEU 7 HG LEU 7 -4.611 -6.783 -0.707 42 HD11 LEU 7 1HD1 LEU 7 -3.134 -8.628 -1.336 43 HD12 LEU 7 2HD1 LEU 7 -2.917 -9.023 0.369 44 HD13 LEU 7 3HD1 LEU 7 -2.346 -7.476 -0.258 45 HD21 LEU 7 1HD2 LEU 7 -5.537 -8.987 -1.234 46 HD22 LEU 7 2HD2 LEU 7 -6.531 -8.140 -0.053 47 HD23 LEU 7 3HD2 LEU 7 -5.451 -9.435 0.469 48 H GLY 8 H GLY 8 -4.345 -4.444 2.581 49 HA2 GLY 8 2HA GLY 8 -5.277 -4.083 5.202 50 HA3 GLY 8 1HA GLY 8 -3.770 -4.998 5.190 51 H GLU 9 H GLU 9 -2.864 -3.186 6.281 52 HA GLU 9 HA GLU 9 -2.120 -1.080 4.412 53 HB2 GLU 9 2HB GLU 9 -2.385 0.580 6.220 54 HB3 GLU 9 1HB GLU 9 -3.906 -0.163 5.747 55 HG2 GLU 9 2HG GLU 9 -3.667 -1.704 7.685 56 HG3 GLU 9 1HG GLU 9 -2.269 -0.758 8.188 57 H ALA 10 H ALA 10 -0.141 -0.184 4.776 58 HA ALA 10 HA ALA 10 1.589 -1.503 6.736 59 HB1 ALA 10 1HB ALA 10 1.982 -2.471 4.516 60 HB2 ALA 10 2HB ALA 10 3.369 -1.516 5.039 61 HB3 ALA 10 3HB ALA 10 2.242 -0.857 3.851 62 HA PRO 11 HA PRO 11 2.789 2.768 7.273 63 HB2 PRO 11 2HB PRO 11 4.760 2.475 9.056 64 HB3 PRO 11 1HB PRO 11 3.080 2.118 9.468 65 HG2 PRO 11 2HG PRO 11 5.323 0.252 8.919 66 HG3 PRO 11 1HG PRO 11 3.915 0.037 9.968 67 HD2 PRO 11 2HD PRO 11 4.262 -0.955 7.328 68 HD3 PRO 11 1HD PRO 11 2.789 -1.006 8.317 69 H VAL 12 H VAL 12 4.021 4.116 6.065 70 HA VAL 12 HA VAL 12 6.796 3.763 5.721 71 HB VAL 12 HB VAL 12 6.114 2.274 3.891 72 HG11 VAL 12 1HG1 VAL 12 4.550 4.595 2.804 73 HG12 VAL 12 2HG1 VAL 12 3.913 3.077 3.442 74 HG13 VAL 12 3HG1 VAL 12 4.861 3.079 1.953 75 HG21 VAL 12 1HG2 VAL 12 8.120 3.579 3.501 76 HG22 VAL 12 2HG2 VAL 12 7.156 4.907 2.852 77 HG23 VAL 12 3HG2 VAL 12 7.232 3.370 1.988 78 H TYR 13 H TYR 13 7.713 5.711 5.704 79 HA TYR 13 HA TYR 13 6.242 7.937 4.598 80 HB2 TYR 13 2HB TYR 13 5.687 7.866 7.030 81 HB3 TYR 13 1HB TYR 13 7.405 7.956 7.400 82 HD1 TYR 13 1HD TYR 13 8.508 10.047 7.485 83 HD2 TYR 13 2HD TYR 13 4.593 9.797 5.852 84 HE1 TYR 13 1HE TYR 13 8.392 12.482 7.411 85 HE2 TYR 13 2HE TYR 13 4.456 12.234 5.774 86 HH TYR 13 HH TYR 13 5.495 14.177 6.865 87 HA PRO 14 HA PRO 14 6.596 9.877 3.826 88 HB2 PRO 14 2HB PRO 14 7.379 10.679 1.353 89 HB3 PRO 14 1HB PRO 14 7.865 11.530 2.825 90 HG2 PRO 14 2HG PRO 14 9.403 9.578 1.168 91 HG3 PRO 14 1HG PRO 14 9.960 11.065 1.953 92 HD2 PRO 14 2HD PRO 14 10.380 8.566 2.983 93 HD3 PRO 14 1HD PRO 14 10.260 10.029 3.976 94 H CYS 15 H CYS 15 4.866 9.242 2.532 95 HA CYS 15 HA CYS 15 5.214 6.584 1.479 96 HB2 CYS 15 2HB CYS 15 3.327 7.129 3.031 97 HB3 CYS 15 1HB CYS 15 2.669 8.181 1.784 98 H LYS 16 H LYS 16 6.115 6.692 -0.442 99 HA LYS 16 HA LYS 16 4.972 8.394 -2.489 100 HB2 LYS 16 2HB LYS 16 7.468 8.148 -2.141 101 HB3 LYS 16 1HB LYS 16 7.300 6.461 -2.598 102 HG2 LYS 16 2HG LYS 16 8.088 7.738 -4.467 103 HG3 LYS 16 1HG LYS 16 6.447 7.170 -4.778 104 HD2 LYS 16 2HD LYS 16 5.527 9.291 -4.179 105 HD3 LYS 16 1HD LYS 16 7.113 9.890 -3.702 106 HE2 LYS 16 2HE LYS 16 6.350 9.025 -6.493 107 HE3 LYS 16 1HE LYS 16 6.391 10.693 -5.934 108 HZ1 LYS 16 1HZ LYS 16 8.408 10.026 -7.130 109 HZ2 LYS 16 2HZ LYS 16 8.780 8.909 -5.899 110 HZ3 LYS 16 3HZ LYS 16 8.698 10.550 -5.567 111 H GLU 17 H GLU 17 4.026 7.364 -4.331 112 HA GLU 17 HA GLU 17 2.376 5.191 -3.933 113 HB2 GLU 17 2HB GLU 17 3.518 5.758 -6.667 114 HB3 GLU 17 1HB GLU 17 1.935 5.130 -6.273 115 HG2 GLU 17 2HG GLU 17 1.572 7.330 -7.017 116 HG3 GLU 17 1HG GLU 17 1.457 7.420 -5.264 117 H LYS 18 H LYS 18 5.434 5.176 -5.739 118 HA LYS 18 HA LYS 18 5.548 2.412 -6.193 119 HB2 LYS 18 2HB LYS 18 6.875 4.058 -7.446 120 HB3 LYS 18 1HB LYS 18 7.825 4.387 -6.008 121 HG2 LYS 18 2HG LYS 18 8.652 2.079 -6.035 122 HG3 LYS 18 1HG LYS 18 7.706 1.768 -7.492 123 HD2 LYS 18 2HD LYS 18 8.954 3.523 -8.660 124 HD3 LYS 18 1HD LYS 18 9.912 3.801 -7.208 125 HE2 LYS 18 2HE LYS 18 10.734 1.490 -7.320 126 HE3 LYS 18 1HE LYS 18 9.785 1.231 -8.778 127 HZ1 LYS 18 1HZ LYS 18 12.132 1.765 -9.255 128 HZ2 LYS 18 2HZ LYS 18 11.931 3.262 -8.523 129 HZ3 LYS 18 3HZ LYS 18 11.087 2.895 -9.914 130 H ALA 19 H ALA 19 6.891 4.372 -3.581 131 HA ALA 19 HA ALA 19 8.320 2.294 -2.304 132 HB1 ALA 19 1HB ALA 19 8.421 3.771 -0.365 133 HB2 ALA 19 2HB ALA 19 7.170 4.796 -1.068 134 HB3 ALA 19 3HB ALA 19 8.749 4.672 -1.845 135 H CYS 20 H CYS 20 5.066 3.552 -1.885 136 HA CYS 20 HA CYS 20 4.260 1.978 0.274 137 HB2 CYS 20 2HB CYS 20 3.040 3.969 -0.576 138 HB3 CYS 20 1HB CYS 20 2.642 3.094 -2.044 139 H LYS 21 H LYS 21 3.937 1.497 -3.228 140 HA LYS 21 HA LYS 21 2.731 -1.000 -3.278 141 HB2 LYS 21 2HB LYS 21 3.030 0.449 -5.238 142 HB3 LYS 21 1HB LYS 21 4.762 0.194 -5.175 143 HG2 LYS 21 2HG LYS 21 4.441 -2.162 -5.725 144 HG3 LYS 21 1HG LYS 21 2.693 -1.920 -5.763 145 HD2 LYS 21 2HD LYS 21 2.968 -0.277 -7.571 146 HD3 LYS 21 1HD LYS 21 4.711 -0.540 -7.542 147 HE2 LYS 21 2HE LYS 21 4.360 -2.880 -8.164 148 HE3 LYS 21 1HE LYS 21 2.617 -2.617 -8.180 149 HZ1 LYS 21 1HZ LYS 21 3.497 -2.515 -10.400 150 HZ2 LYS 21 2HZ LYS 21 4.611 -1.336 -9.969 151 HZ3 LYS 21 3HZ LYS 21 2.972 -0.972 -9.976 152 H SER 22 H SER 22 6.144 -0.148 -3.064 153 HA SER 22 HA SER 22 7.172 -2.764 -3.184 154 HB2 SER 22 2HB SER 22 8.513 -0.721 -3.649 155 HB3 SER 22 1HB SER 22 8.417 -0.290 -1.944 156 HG SER 22 HG SER 22 9.344 -2.834 -2.517 157 H VAL 23 H VAL 23 6.573 -0.624 -0.377 158 HA VAL 23 HA VAL 23 7.377 -2.475 1.584 159 HB VAL 23 HB VAL 23 5.517 -0.075 1.812 160 HG11 VAL 23 1HG1 VAL 23 6.871 -1.628 4.024 161 HG12 VAL 23 2HG1 VAL 23 5.141 -1.615 3.685 162 HG13 VAL 23 3HG1 VAL 23 5.944 -0.139 4.223 163 HG21 VAL 23 1HG2 VAL 23 8.439 -0.422 2.455 164 HG22 VAL 23 2HG2 VAL 23 7.495 1.038 2.740 165 HG23 VAL 23 3HG2 VAL 23 7.770 0.472 1.092 166 H CYS 24 H CYS 24 4.227 -1.849 0.137 167 HA CYS 24 HA CYS 24 2.746 -3.561 1.716 168 HB2 CYS 24 2HB CYS 24 2.379 -2.562 -1.066 169 HB3 CYS 24 1HB CYS 24 1.285 -3.779 -0.408 170 H LYS 25 H LYS 25 4.874 -4.370 -0.951 171 HA LYS 25 HA LYS 25 3.859 -7.048 -1.161 172 HB2 LYS 25 2HB LYS 25 6.470 -5.898 -2.127 173 HB3 LYS 25 1HB LYS 25 5.863 -7.494 -2.535 174 HG2 LYS 25 2HG LYS 25 3.901 -6.405 -3.602 175 HG3 LYS 25 1HG LYS 25 4.664 -4.845 -3.297 176 HD2 LYS 25 2HD LYS 25 5.823 -7.087 -4.955 177 HD3 LYS 25 1HD LYS 25 5.071 -5.620 -5.577 178 HE2 LYS 25 2HE LYS 25 6.824 -4.278 -4.511 179 HE3 LYS 25 1HE LYS 25 7.575 -5.749 -3.886 180 HZ1 LYS 25 1HZ LYS 25 7.228 -5.024 -6.731 181 HZ2 LYS 25 2HZ LYS 25 7.921 -6.462 -6.191 182 HZ3 LYS 25 3HZ LYS 25 8.675 -4.992 -5.875 183 H GLU 26 H GLU 26 5.988 -5.450 0.934 184 HA GLU 26 HA GLU 26 7.472 -7.811 1.693 185 HB2 GLU 26 2HB GLU 26 7.359 -5.122 3.075 186 HB3 GLU 26 1HB GLU 26 8.571 -6.374 3.298 187 HG2 GLU 26 2HG GLU 26 8.128 -4.745 0.807 188 HG3 GLU 26 1HG GLU 26 9.445 -4.562 1.960 189 H HIS 27 H HIS 27 4.915 -5.762 2.942 190 HA HIS 27 HA HIS 27 4.553 -7.393 5.298 191 HB2 HIS 27 2HB HIS 27 2.891 -5.134 4.165 192 HB3 HIS 27 1HB HIS 27 2.448 -6.010 5.622 193 HD1 HIS 27 1HD HIS 27 3.346 -5.047 7.750 194 HD2 HIS 27 2HD HIS 27 5.429 -3.786 4.404 195 HE1 HIS 27 1HE HIS 27 5.040 -3.366 8.592 196 H TYR 28 H TYR 28 2.857 -6.992 2.220 197 HA TYR 28 HA TYR 28 1.336 -9.396 2.869 198 HB2 TYR 28 2HB TYR 28 0.459 -7.001 1.232 199 HB3 TYR 28 1HB TYR 28 -0.498 -8.456 1.492 200 HD1 TYR 28 1HD TYR 28 -1.601 -8.834 3.634 201 HD2 TYR 28 2HD TYR 28 0.779 -5.369 2.996 202 HE1 TYR 28 1HE TYR 28 -2.513 -7.837 5.667 203 HE2 TYR 28 2HE TYR 28 -0.105 -4.357 5.016 204 HH TYR 28 HH TYR 28 -1.948 -6.165 7.296 205 H HIS 29 H HIS 29 2.220 -10.932 1.715 206 HA HIS 29 HA HIS 29 3.825 -10.413 -0.533 207 HB2 HIS 29 2HB HIS 29 2.829 -12.990 0.648 208 HB3 HIS 29 1HB HIS 29 3.848 -12.952 -0.784 209 HD1 HIS 29 1HD HIS 29 6.351 -12.699 -0.396 210 HD2 HIS 29 2HD HIS 29 4.090 -11.917 2.999 211 HE1 HIS 29 1HE HIS 29 7.990 -12.487 1.499 212 H HIS 30 H HIS 30 0.481 -10.884 -0.251 213 HA HIS 30 HA HIS 30 0.258 -11.588 -3.048 214 HB2 HIS 30 2HB HIS 30 -1.901 -11.161 -0.978 215 HB3 HIS 30 1HB HIS 30 -2.203 -11.605 -2.654 216 HD1 HIS 30 1HD HIS 30 -1.115 -13.999 -3.372 217 HD2 HIS 30 2HD HIS 30 -1.448 -13.217 0.684 218 HE1 HIS 30 1HE HIS 30 -1.008 -16.249 -2.222 219 H ALA 31 H ALA 31 0.755 -8.797 -1.410 220 HA ALA 31 HA ALA 31 -1.072 -7.119 -2.868 221 HB1 ALA 31 1HB ALA 31 1.271 -6.361 -1.124 222 HB2 ALA 31 2HB ALA 31 -0.413 -6.482 -0.603 223 HB3 ALA 31 3HB ALA 31 0.062 -5.255 -1.775 224 H CYS 32 H CYS 32 -0.635 -5.867 -4.530 225 HA CYS 32 HA CYS 32 2.031 -5.937 -5.694 226 HB2 CYS 32 2HB CYS 32 0.681 -6.296 -7.946 227 HB3 CYS 32 1HB CYS 32 1.220 -7.658 -6.966 228 H LYS 33 H LYS 33 -0.332 -4.069 -4.573 229 HA LYS 33 HA LYS 33 0.575 -1.800 -6.083 230 HB2 LYS 33 2HB LYS 33 -1.380 -2.475 -7.378 231 HB3 LYS 33 1HB LYS 33 -2.352 -2.611 -5.929 232 HG2 LYS 33 2HG LYS 33 -2.149 -0.177 -5.594 233 HG3 LYS 33 1HG LYS 33 -1.195 -0.069 -7.072 234 HD2 LYS 33 2HD LYS 33 -3.088 -0.903 -8.369 235 HD3 LYS 33 1HD LYS 33 -4.037 -1.074 -6.894 236 HE2 LYS 33 2HE LYS 33 -2.931 1.526 -7.958 237 HE3 LYS 33 1HE LYS 33 -4.597 0.985 -8.142 238 HZ1 LYS 33 1HZ LYS 33 -3.218 1.507 -5.575 239 HZ2 LYS 33 2HZ LYS 33 -4.855 1.060 -5.757 240 HZ3 LYS 33 3HZ LYS 33 -4.307 2.549 -6.298 241 H GLY 34 H GLY 34 0.517 0.045 -4.790 242 HA2 GLY 34 2HA GLY 34 -0.798 -0.190 -2.197 243 HA3 GLY 34 1HA GLY 34 0.917 0.231 -2.276 244 H GLU 35 H GLU 35 -1.605 1.771 -1.508 245 HA GLU 35 HA GLU 35 -0.916 4.093 -3.130 246 HB2 GLU 35 2HB GLU 35 -3.055 2.878 -3.958 247 HB3 GLU 35 1HB GLU 35 -3.779 3.462 -2.465 248 HG2 GLU 35 2HG GLU 35 -3.630 5.690 -3.119 249 HG3 GLU 35 1HG GLU 35 -2.500 5.321 -4.421 250 H CYS 36 H CYS 36 -0.918 5.962 -2.004 251 HA CYS 36 HA CYS 36 -0.835 5.656 0.858 252 HB2 CYS 36 2HB CYS 36 -0.193 8.007 -0.906 253 HB3 CYS 36 1HB CYS 36 0.185 7.857 0.809 254 H GLU 37 H GLU 37 -2.299 6.370 2.211 255 HA GLU 37 HA GLU 37 -4.434 8.133 1.228 256 HB2 GLU 37 2HB GLU 37 -4.621 5.678 2.977 257 HB3 GLU 37 1HB GLU 37 -5.926 6.841 2.806 258 HG2 GLU 37 2HG GLU 37 -4.730 5.477 0.422 259 HG3 GLU 37 1HG GLU 37 -5.990 4.711 1.386 260 H TYR 38 H TYR 38 -4.779 9.846 2.514 261 HA TYR 38 HA TYR 38 -3.134 10.012 4.896 262 HB2 TYR 38 2HB TYR 38 -4.492 12.142 3.253 263 HB3 TYR 38 1HB TYR 38 -3.770 12.477 4.822 264 HD1 TYR 38 1HD TYR 38 -1.340 12.258 5.133 265 HD2 TYR 38 2HD TYR 38 -3.113 11.819 1.291 266 HE1 TYR 38 1HE TYR 38 0.860 12.539 4.100 267 HE2 TYR 38 2HE TYR 38 -0.918 12.095 0.244 268 HH TYR 38 HH TYR 38 1.319 13.272 0.974 269 H HIS 39 H HIS 39 -3.940 9.548 6.731 270 HA HIS 39 HA HIS 39 -6.766 10.083 7.256 271 HB2 HIS 39 2HB HIS 39 -6.161 7.672 7.431 272 HB3 HIS 39 1HB HIS 39 -4.895 8.080 8.581 273 HD1 HIS 39 1HD HIS 39 -5.628 8.544 11.031 274 HD2 HIS 39 2HD HIS 39 -8.775 7.732 8.437 275 HE1 HIS 39 1HE HIS 39 -7.635 8.199 12.479 276 H GLY 40 H GLY 40 -6.532 12.158 7.885 277 HA2 GLY 40 2HA GLY 40 -6.171 13.847 9.391 278 HA3 GLY 40 1HA GLY 40 -5.447 12.660 10.480 279 H ARG 41 H ARG 41 -3.372 12.844 10.811 280 HA ARG 41 HA ARG 41 -1.746 14.462 8.971 281 HB2 ARG 41 2HB ARG 41 -1.049 13.430 11.726 282 HB3 ARG 41 1HB ARG 41 -0.206 14.672 10.813 283 HG2 ARG 41 2HG ARG 41 -2.113 16.156 11.032 284 HG3 ARG 41 1HG ARG 41 -3.004 14.901 11.887 285 HD2 ARG 41 2HD ARG 41 -1.216 14.917 13.623 286 HD3 ARG 41 1HD ARG 41 -0.497 16.302 12.796 287 HE ARG 41 HE ARG 41 -3.242 16.704 13.337 288 HH11 ARG 41 1HH1 ARG 41 -0.057 16.888 14.854 289 HH12 ARG 41 2HH1 ARG 41 -0.555 17.943 16.085 290 HH21 ARG 41 1HH2 ARG 41 -3.919 18.169 15.058 291 HH22 ARG 41 2HH2 ARG 41 -2.780 18.690 16.200 292 H GLU 42 H GLU 42 -2.516 11.299 9.715 293 HA GLU 42 HA GLU 42 0.160 10.200 9.412 294 HB2 GLU 42 2HB GLU 42 -2.447 8.856 10.090 295 HB3 GLU 42 1HB GLU 42 -0.844 8.148 10.186 296 HG2 GLU 42 2HG GLU 42 -1.830 10.459 11.841 297 HG3 GLU 42 1HG GLU 42 -1.727 8.782 12.371 298 H VAL 43 H VAL 43 0.748 9.419 7.482 299 HA VAL 43 HA VAL 43 -1.363 8.879 5.567 300 HB VAL 43 HB VAL 43 0.542 10.287 4.774 301 HG11 VAL 43 1HG1 VAL 43 2.375 9.274 6.002 302 HG12 VAL 43 2HG1 VAL 43 2.698 9.263 4.260 303 HG13 VAL 43 3HG1 VAL 43 2.161 7.791 5.066 304 HG21 VAL 43 1HG2 VAL 43 0.893 9.133 2.642 305 HG22 VAL 43 2HG2 VAL 43 -0.789 9.059 3.163 306 HG23 VAL 43 3HG2 VAL 43 0.254 7.649 3.347 307 H HIS 44 H HIS 44 -1.977 6.950 5.085 308 HA HIS 44 HA HIS 44 -0.473 4.704 6.210 309 HB2 HIS 44 2HB HIS 44 -3.428 4.998 5.592 310 HB3 HIS 44 1HB HIS 44 -2.674 3.475 6.031 311 HD1 HIS 44 1HD HIS 44 -3.498 2.989 8.402 312 HD2 HIS 44 2HD HIS 44 -2.422 6.981 7.854 313 HE1 HIS 44 1HE HIS 44 -3.728 4.063 10.614 314 H CYS 45 H CYS 45 0.090 3.079 4.886 315 HA CYS 45 HA CYS 45 -0.249 3.537 2.037 316 HB2 CYS 45 2HB CYS 45 2.007 3.252 2.809 317 HB3 CYS 45 1HB CYS 45 1.583 1.805 3.709 318 H HIS 46 H HIS 46 -2.032 2.564 1.237 319 HA HIS 46 HA HIS 46 -3.010 0.233 2.625 320 HB2 HIS 46 2HB HIS 46 -4.297 2.094 0.630 321 HB3 HIS 46 1HB HIS 46 -5.055 0.591 1.142 322 HD1 HIS 46 1HD HIS 46 -6.778 2.833 1.869 323 HD2 HIS 46 2HD HIS 46 -3.536 1.823 4.272 324 HE1 HIS 46 1HE HIS 46 -7.283 3.767 4.145 325 H CYS 47 H CYS 47 -2.853 -1.675 1.913 326 HA CYS 47 HA CYS 47 -1.320 -2.105 -0.507 327 HB2 CYS 47 2HB CYS 47 -2.021 -3.981 1.741 328 HB3 CYS 47 1HB CYS 47 -0.854 -4.264 0.453 329 H TYR 48 H TYR 48 -2.230 -2.784 -2.278 330 HA TYR 48 HA TYR 48 -4.813 -4.168 -2.149 331 HB2 TYR 48 2HB TYR 48 -3.616 -2.605 -4.440 332 HB3 TYR 48 1HB TYR 48 -5.204 -3.356 -4.414 333 HD1 TYR 48 1HD TYR 48 -3.161 -0.567 -3.289 334 HD2 TYR 48 2HD TYR 48 -7.049 -2.282 -3.203 335 HE1 TYR 48 1HE TYR 48 -4.070 1.546 -2.505 336 HE2 TYR 48 2HE TYR 48 -7.971 -0.158 -2.414 337 HH TYR 48 HH TYR 48 -7.180 1.922 -1.261 338 H GLY 49 H GLY 49 -4.884 -6.132 -3.104 339 HA2 GLY 49 2HA GLY 49 -2.682 -6.918 -4.827 340 HA3 GLY 49 1HA GLY 49 -2.897 -7.814 -3.329 341 H ASP 50 H ASP 50 -2.981 -9.272 -5.341 342 HA ASP 50 HA ASP 50 -5.744 -10.120 -5.462 343 HB2 ASP 50 2HB ASP 50 -5.336 -8.977 -7.635 344 HB3 ASP 50 1HB ASP 50 -3.909 -9.977 -7.883 345 H TYR 51 H TYR 51 -5.780 -12.172 -4.868 346 HA TYR 51 HA TYR 51 -3.380 -13.345 -3.946 347 HB2 TYR 51 2HB TYR 51 -6.140 -14.518 -4.183 348 HB3 TYR 51 1HB TYR 51 -4.803 -15.270 -3.324 349 HD1 TYR 51 1HD TYR 51 -3.905 -14.154 -1.273 350 HD2 TYR 51 2HD TYR 51 -7.470 -12.825 -3.171 351 HE1 TYR 51 1HE TYR 51 -4.546 -12.960 0.770 352 HE2 TYR 51 2HE TYR 51 -8.110 -11.628 -1.141 353 HH TYR 51 HH TYR 51 -7.646 -11.739 1.293 354 H HIS 52 H HIS 52 -1.926 -14.083 -5.323 355 HA HIS 52 HA HIS 52 -2.765 -15.966 -7.384 356 HB2 HIS 52 2HB HIS 52 -0.185 -14.385 -7.059 357 HB3 HIS 52 1HB HIS 52 -0.395 -15.677 -8.221 358 HD1 HIS 52 1HD HIS 52 -1.951 -12.268 -7.446 359 HD2 HIS 52 2HD HIS 52 -1.314 -14.911 -10.586 360 HE1 HIS 52 1HE HIS 52 -2.676 -11.059 -9.518 Start of MODEL 5 1 H1 ALA 1 H ALA 1 -4.135 -10.641 -10.011 2 HA ALA 1 HA ALA 1 -3.067 -9.913 -12.666 3 HB1 ALA 1 1HB ALA 1 -5.794 -11.084 -12.194 4 HB2 ALA 1 2HB ALA 1 -4.448 -11.898 -12.993 5 HB3 ALA 1 3HB ALA 1 -5.178 -10.469 -13.726 6 H HIS 2 H HIS 2 -5.734 -9.426 -10.288 7 HA HIS 2 HA HIS 2 -5.798 -6.656 -11.205 8 HB2 HIS 2 2HB HIS 2 -7.785 -7.827 -12.014 9 HB3 HIS 2 1HB HIS 2 -8.141 -8.394 -10.393 10 HD1 HIS 2 1HD HIS 2 -10.317 -7.210 -9.885 11 HD2 HIS 2 2HD HIS 2 -7.422 -4.668 -11.456 12 HE1 HIS 2 1HE HIS 2 -11.301 -4.911 -9.800 13 H CYS 3 H CYS 3 -5.220 -5.312 -9.707 14 HA CYS 3 HA CYS 3 -5.151 -6.061 -6.906 15 HB2 CYS 3 2HB CYS 3 -4.469 -3.402 -8.173 16 HB3 CYS 3 1HB CYS 3 -3.923 -4.031 -6.625 17 H ASP 4 H ASP 4 -7.139 -5.888 -5.922 18 HA ASP 4 HA ASP 4 -8.635 -3.425 -6.511 19 HB2 ASP 4 2HB ASP 4 -9.713 -5.228 -7.739 20 HB3 ASP 4 1HB ASP 4 -9.874 -6.161 -6.256 21 H HIS 5 H HIS 5 -8.689 -6.195 -4.298 22 HA HIS 5 HA HIS 5 -9.850 -4.487 -2.272 23 HB2 HIS 5 2HB HIS 5 -10.713 -6.804 -2.790 24 HB3 HIS 5 1HB HIS 5 -9.216 -7.429 -2.108 25 HD1 HIS 5 1HD HIS 5 -9.590 -8.222 0.271 26 HD2 HIS 5 2HD HIS 5 -11.968 -4.951 -0.716 27 HE1 HIS 5 1HE HIS 5 -11.009 -7.766 2.279 28 H PHE 6 H PHE 6 -9.034 -4.360 -0.191 29 HA PHE 6 HA PHE 6 -6.219 -3.880 -0.088 30 HB2 PHE 6 2HB PHE 6 -8.271 -3.764 2.134 31 HB3 PHE 6 1HB PHE 6 -6.663 -3.060 2.155 32 HD1 PHE 6 1HD PHE 6 -10.107 -2.702 1.011 33 HD2 PHE 6 2HD PHE 6 -6.192 -1.003 0.868 34 HE1 PHE 6 1HE PHE 6 -11.047 -0.604 0.169 35 HE2 PHE 6 2HE PHE 6 -7.148 1.094 0.028 36 HZ PHE 6 HZ PHE 6 -9.568 1.299 -0.323 37 H LEU 7 H LEU 7 -4.758 -5.145 0.804 38 HA LEU 7 HA LEU 7 -5.533 -7.703 2.022 39 HB2 LEU 7 2HB LEU 7 -2.836 -6.558 1.354 40 HB3 LEU 7 1HB LEU 7 -3.127 -8.168 1.971 41 HG LEU 7 HG LEU 7 -4.066 -7.131 -0.695 42 HD11 LEU 7 1HD1 LEU 7 -2.329 -8.693 -1.527 43 HD12 LEU 7 2HD1 LEU 7 -1.790 -8.889 0.140 44 HD13 LEU 7 3HD1 LEU 7 -1.714 -7.306 -0.637 45 HD21 LEU 7 1HD2 LEU 7 -4.133 -9.902 0.507 46 HD22 LEU 7 2HD2 LEU 7 -4.575 -9.486 -1.148 47 HD23 LEU 7 3HD2 LEU 7 -5.535 -8.875 0.197 48 H GLY 8 H GLY 8 -4.508 -4.558 2.779 49 HA2 GLY 8 2HA GLY 8 -4.988 -4.533 5.395 50 HA3 GLY 8 1HA GLY 8 -3.355 -5.187 5.285 51 H GLU 9 H GLU 9 -3.363 -3.049 6.548 52 HA GLU 9 HA GLU 9 -2.653 -0.848 4.738 53 HB2 GLU 9 2HB GLU 9 -3.275 -0.855 7.687 54 HB3 GLU 9 1HB GLU 9 -2.985 0.556 6.683 55 HG2 GLU 9 2HG GLU 9 -5.022 0.265 5.532 56 HG3 GLU 9 1HG GLU 9 -5.263 -1.341 6.227 57 H ALA 10 H ALA 10 -0.633 0.076 5.133 58 HA ALA 10 HA ALA 10 1.057 -1.212 7.142 59 HB1 ALA 10 1HB ALA 10 2.927 -1.234 5.529 60 HB2 ALA 10 2HB ALA 10 1.841 -0.657 4.265 61 HB3 ALA 10 3HB ALA 10 1.588 -2.242 4.989 62 HA PRO 11 HA PRO 11 2.192 3.065 7.787 63 HB2 PRO 11 2HB PRO 11 4.387 2.769 9.301 64 HB3 PRO 11 1HB PRO 11 2.786 2.366 9.925 65 HG2 PRO 11 2HG PRO 11 4.946 0.560 8.942 66 HG3 PRO 11 1HG PRO 11 3.805 0.321 10.274 67 HD2 PRO 11 2HD PRO 11 3.554 -0.773 7.735 68 HD3 PRO 11 1HD PRO 11 2.232 -0.581 8.900 69 H VAL 12 H VAL 12 3.553 4.605 6.799 70 HA VAL 12 HA VAL 12 5.997 3.716 5.583 71 HB VAL 12 HB VAL 12 4.329 3.035 3.895 72 HG11 VAL 12 1HG1 VAL 12 3.610 5.947 3.712 73 HG12 VAL 12 2HG1 VAL 12 2.580 4.646 4.309 74 HG13 VAL 12 3HG1 VAL 12 3.064 4.683 2.610 75 HG21 VAL 12 1HG2 VAL 12 6.048 5.347 2.989 76 HG22 VAL 12 2HG2 VAL 12 5.336 4.129 1.929 77 HG23 VAL 12 3HG2 VAL 12 6.551 3.663 3.119 78 H TYR 13 H TYR 13 7.444 5.266 5.423 79 HA TYR 13 HA TYR 13 6.799 7.978 4.861 80 HB2 TYR 13 2HB TYR 13 6.562 7.884 7.384 81 HB3 TYR 13 1HB TYR 13 8.240 7.356 7.472 82 HD1 TYR 13 1HD TYR 13 6.016 10.173 6.689 83 HD2 TYR 13 2HD TYR 13 10.062 8.941 7.142 84 HE1 TYR 13 1HE TYR 13 6.730 12.518 6.657 85 HE2 TYR 13 2HE TYR 13 10.779 11.283 7.112 86 HH TYR 13 HH TYR 13 9.969 13.405 6.264 87 HA PRO 14 HA PRO 14 7.856 9.678 4.167 88 HB2 PRO 14 2HB PRO 14 9.141 10.060 1.597 89 HB3 PRO 14 1HB PRO 14 9.270 11.052 3.049 90 HG2 PRO 14 2HG PRO 14 11.336 9.572 2.064 91 HG3 PRO 14 1HG PRO 14 11.152 9.974 3.780 92 HD2 PRO 14 2HD PRO 14 10.453 7.438 2.342 93 HD3 PRO 14 1HD PRO 14 11.244 7.656 3.919 94 H CYS 15 H CYS 15 6.245 10.291 2.581 95 HA CYS 15 HA CYS 15 4.931 7.952 1.577 96 HB2 CYS 15 2HB CYS 15 3.664 9.703 2.729 97 HB3 CYS 15 1HB CYS 15 4.082 10.838 1.454 98 H LYS 16 H LYS 16 4.928 7.197 -0.424 99 HA LYS 16 HA LYS 16 4.767 8.816 -2.649 100 HB2 LYS 16 2HB LYS 16 7.315 8.706 -2.129 101 HB3 LYS 16 1HB LYS 16 7.196 7.018 -2.605 102 HG2 LYS 16 2HG LYS 16 7.949 8.333 -4.475 103 HG3 LYS 16 1HG LYS 16 6.310 7.743 -4.798 104 HD2 LYS 16 2HD LYS 16 5.410 9.868 -3.995 105 HD3 LYS 16 1HD LYS 16 7.032 10.462 -3.737 106 HE2 LYS 16 2HE LYS 16 6.273 11.355 -5.842 107 HE3 LYS 16 1HE LYS 16 7.473 10.114 -6.186 108 HZ1 LYS 16 1HZ LYS 16 4.525 9.827 -6.382 109 HZ2 LYS 16 2HZ LYS 16 5.607 8.564 -6.659 110 HZ3 LYS 16 3HZ LYS 16 5.604 9.922 -7.661 111 H GLU 17 H GLU 17 3.884 7.550 -4.303 112 HA GLU 17 HA GLU 17 2.668 5.223 -3.542 113 HB2 GLU 17 2HB GLU 17 2.310 4.893 -6.127 114 HB3 GLU 17 1HB GLU 17 1.446 6.111 -5.213 115 HG2 GLU 17 2HG GLU 17 2.154 6.955 -7.313 116 HG3 GLU 17 1HG GLU 17 3.013 7.808 -6.046 117 H LYS 18 H LYS 18 5.573 5.433 -5.559 118 HA LYS 18 HA LYS 18 5.851 2.649 -5.836 119 HB2 LYS 18 2HB LYS 18 7.976 4.782 -5.846 120 HB3 LYS 18 1HB LYS 18 8.305 3.095 -6.202 121 HG2 LYS 18 2HG LYS 18 6.693 3.222 -8.065 122 HG3 LYS 18 1HG LYS 18 6.508 4.946 -7.738 123 HD2 LYS 18 2HD LYS 18 8.902 5.278 -8.143 124 HD3 LYS 18 1HD LYS 18 9.084 3.553 -8.452 125 HE2 LYS 18 2HE LYS 18 7.352 5.439 -10.036 126 HE3 LYS 18 1HE LYS 18 8.941 4.855 -10.523 127 HZ1 LYS 18 1HZ LYS 18 8.017 2.581 -10.491 128 HZ2 LYS 18 2HZ LYS 18 7.252 3.583 -11.593 129 HZ3 LYS 18 3HZ LYS 18 6.489 3.211 -10.137 130 H ALA 19 H ALA 19 6.867 4.772 -3.268 131 HA ALA 19 HA ALA 19 8.465 2.917 -1.866 132 HB1 ALA 19 1HB ALA 19 8.505 5.329 -1.361 133 HB2 ALA 19 2HB ALA 19 8.151 4.378 0.083 134 HB3 ALA 19 3HB ALA 19 6.851 5.223 -0.752 135 H CYS 20 H CYS 20 5.085 3.841 -1.531 136 HA CYS 20 HA CYS 20 4.418 2.000 0.488 137 HB2 CYS 20 2HB CYS 20 3.054 3.960 0.003 138 HB3 CYS 20 1HB CYS 20 2.700 3.348 -1.605 139 H LYS 21 H LYS 21 4.289 1.812 -3.042 140 HA LYS 21 HA LYS 21 2.973 -0.638 -3.259 141 HB2 LYS 21 2HB LYS 21 3.337 1.064 -5.048 142 HB3 LYS 21 1HB LYS 21 5.008 0.546 -5.138 143 HG2 LYS 21 2HG LYS 21 4.359 -1.607 -5.956 144 HG3 LYS 21 1HG LYS 21 2.650 -1.244 -5.678 145 HD2 LYS 21 2HD LYS 21 2.808 0.625 -7.251 146 HD3 LYS 21 1HD LYS 21 4.485 0.205 -7.587 147 HE2 LYS 21 2HE LYS 21 3.787 -1.936 -8.474 148 HE3 LYS 21 1HE LYS 21 2.109 -1.590 -8.059 149 HZ1 LYS 21 1HZ LYS 21 3.764 -0.097 -10.025 150 HZ2 LYS 21 2HZ LYS 21 2.183 0.297 -9.602 151 HZ3 LYS 21 3HZ LYS 21 2.508 -1.160 -10.380 152 H SER 22 H SER 22 6.370 0.111 -2.703 153 HA SER 22 HA SER 22 7.170 -2.621 -3.018 154 HB2 SER 22 2HB SER 22 8.764 -0.684 -3.330 155 HB3 SER 22 1HB SER 22 8.687 -0.415 -1.590 156 HG SER 22 HG SER 22 9.781 -2.296 -1.225 157 H VAL 23 H VAL 23 6.540 -0.423 -0.289 158 HA VAL 23 HA VAL 23 7.072 -2.105 1.851 159 HB VAL 23 HB VAL 23 4.919 0.042 1.618 160 HG11 VAL 23 1HG1 VAL 23 4.389 -1.460 3.477 161 HG12 VAL 23 2HG1 VAL 23 4.911 0.118 4.068 162 HG13 VAL 23 3HG1 VAL 23 6.019 -1.251 4.116 163 HG21 VAL 23 1HG2 VAL 23 6.514 1.445 2.815 164 HG22 VAL 23 2HG2 VAL 23 7.200 0.840 1.300 165 HG23 VAL 23 3HG2 VAL 23 7.664 0.109 2.837 166 H CYS 24 H CYS 24 4.037 -1.689 0.104 167 HA CYS 24 HA CYS 24 2.549 -3.538 1.461 168 HB2 CYS 24 2HB CYS 24 2.388 -2.528 -1.341 169 HB3 CYS 24 1HB CYS 24 1.250 -3.730 -0.726 170 H LYS 25 H LYS 25 4.736 -4.163 -1.258 171 HA LYS 25 HA LYS 25 3.914 -6.915 -1.364 172 HB2 LYS 25 2HB LYS 25 6.321 -5.568 -2.591 173 HB3 LYS 25 1HB LYS 25 5.810 -7.219 -2.917 174 HG2 LYS 25 2HG LYS 25 3.666 -6.317 -3.779 175 HG3 LYS 25 1HG LYS 25 4.324 -4.692 -3.578 176 HD2 LYS 25 2HD LYS 25 6.158 -5.256 -5.102 177 HD3 LYS 25 1HD LYS 25 5.484 -6.875 -5.310 178 HE2 LYS 25 2HE LYS 25 3.407 -5.847 -6.146 179 HE3 LYS 25 1HE LYS 25 4.180 -4.265 -6.065 180 HZ1 LYS 25 1HZ LYS 25 5.868 -5.136 -7.628 181 HZ2 LYS 25 2HZ LYS 25 4.324 -5.114 -8.286 182 HZ3 LYS 25 3HZ LYS 25 4.986 -6.565 -7.749 183 H GLU 26 H GLU 26 6.267 -5.088 0.358 184 HA GLU 26 HA GLU 26 7.769 -7.409 1.077 185 HB2 GLU 26 2HB GLU 26 7.964 -4.564 2.064 186 HB3 GLU 26 1HB GLU 26 9.083 -5.856 2.503 187 HG2 GLU 26 2HG GLU 26 9.591 -6.160 0.086 188 HG3 GLU 26 1HG GLU 26 8.571 -4.772 -0.251 189 H HIS 27 H HIS 27 5.034 -5.817 2.337 190 HA HIS 27 HA HIS 27 5.258 -7.445 4.775 191 HB2 HIS 27 2HB HIS 27 3.305 -5.233 4.100 192 HB3 HIS 27 1HB HIS 27 3.192 -6.218 5.548 193 HD1 HIS 27 1HD HIS 27 4.483 -5.347 7.566 194 HD2 HIS 27 2HD HIS 27 5.706 -3.663 3.980 195 HE1 HIS 27 1HE HIS 27 6.070 -3.506 8.182 196 H TYR 28 H TYR 28 3.204 -7.036 1.928 197 HA TYR 28 HA TYR 28 1.722 -9.452 2.695 198 HB2 TYR 28 2HB TYR 28 0.716 -7.101 1.058 199 HB3 TYR 28 1HB TYR 28 -0.225 -8.497 1.569 200 HD1 TYR 28 1HD TYR 28 -0.914 -8.717 3.943 201 HD2 TYR 28 2HD TYR 28 1.161 -5.280 2.546 202 HE1 TYR 28 1HE TYR 28 -1.522 -7.518 5.985 203 HE2 TYR 28 2HE TYR 28 0.559 -4.075 4.581 204 HH TYR 28 HH TYR 28 -0.992 -4.130 6.429 205 H HIS 29 H HIS 29 2.265 -11.054 1.361 206 HA HIS 29 HA HIS 29 3.922 -10.609 -0.873 207 HB2 HIS 29 2HB HIS 29 2.507 -13.133 -0.019 208 HB3 HIS 29 1HB HIS 29 3.767 -13.050 -1.245 209 HD1 HIS 29 1HD HIS 29 3.418 -13.943 2.178 210 HD2 HIS 29 2HD HIS 29 6.194 -11.720 0.018 211 HE1 HIS 29 1HE HIS 29 5.488 -13.889 3.582 212 H HIS 30 H HIS 30 0.475 -10.958 -0.604 213 HA HIS 30 HA HIS 30 0.170 -11.495 -3.435 214 HB2 HIS 30 2HB HIS 30 -1.833 -11.126 -1.223 215 HB3 HIS 30 1HB HIS 30 -2.312 -11.228 -2.908 216 HD1 HIS 30 1HD HIS 30 -2.574 -13.486 -3.853 217 HD2 HIS 30 2HD HIS 30 -0.539 -13.500 -0.250 218 HE1 HIS 30 1HE HIS 30 -2.297 -15.947 -3.206 219 H ALA 31 H ALA 31 1.028 -8.797 -1.963 220 HA ALA 31 HA ALA 31 -0.935 -6.996 -3.018 221 HB1 ALA 31 1HB ALA 31 0.493 -5.219 -2.191 222 HB2 ALA 31 2HB ALA 31 1.772 -6.382 -1.848 223 HB3 ALA 31 3HB ALA 31 0.256 -6.448 -0.951 224 H CYS 32 H CYS 32 -0.862 -5.872 -4.792 225 HA CYS 32 HA CYS 32 1.533 -6.132 -6.424 226 HB2 CYS 32 2HB CYS 32 -0.060 -6.064 -8.412 227 HB3 CYS 32 1HB CYS 32 0.005 -7.544 -7.457 228 H LYS 33 H LYS 33 -0.897 -4.043 -5.129 229 HA LYS 33 HA LYS 33 0.538 -1.786 -6.297 230 HB2 LYS 33 2HB LYS 33 -1.594 -2.101 -7.566 231 HB3 LYS 33 1HB LYS 33 -2.487 -1.968 -6.064 232 HG2 LYS 33 2HG LYS 33 -1.487 0.328 -5.784 233 HG3 LYS 33 1HG LYS 33 -0.868 0.180 -7.423 234 HD2 LYS 33 2HD LYS 33 -3.771 0.080 -6.592 235 HD3 LYS 33 1HD LYS 33 -2.965 1.437 -7.363 236 HE2 LYS 33 2HE LYS 33 -2.562 0.046 -9.357 237 HE3 LYS 33 1HE LYS 33 -3.393 -1.300 -8.575 238 HZ1 LYS 33 1HZ LYS 33 -4.570 1.315 -9.319 239 HZ2 LYS 33 2HZ LYS 33 -5.362 0.154 -8.421 240 HZ3 LYS 33 3HZ LYS 33 -4.948 -0.183 -10.013 241 H GLY 34 H GLY 34 0.779 -0.109 -4.832 242 HA2 GLY 34 2HA GLY 34 -0.630 -0.347 -2.293 243 HA3 GLY 34 1HA GLY 34 1.126 -0.152 -2.311 244 H GLU 35 H GLU 35 -1.522 1.563 -1.816 245 HA GLU 35 HA GLU 35 -0.366 3.848 -3.210 246 HB2 GLU 35 2HB GLU 35 -2.614 3.214 -4.097 247 HB3 GLU 35 1HB GLU 35 -3.292 3.593 -2.515 248 HG2 GLU 35 2HG GLU 35 -3.536 5.424 -4.181 249 HG3 GLU 35 1HG GLU 35 -2.663 5.892 -2.720 250 H CYS 36 H CYS 36 -0.073 5.656 -2.214 251 HA CYS 36 HA CYS 36 0.144 5.445 0.699 252 HB2 CYS 36 2HB CYS 36 2.105 5.872 -0.915 253 HB3 CYS 36 1HB CYS 36 1.399 7.456 -1.172 254 H GLU 37 H GLU 37 -1.797 6.241 1.533 255 HA GLU 37 HA GLU 37 -2.743 8.795 0.410 256 HB2 GLU 37 2HB GLU 37 -4.454 6.520 1.365 257 HB3 GLU 37 1HB GLU 37 -5.043 8.077 0.804 258 HG2 GLU 37 2HG GLU 37 -3.983 7.581 -1.398 259 HG3 GLU 37 1HG GLU 37 -3.629 5.965 -0.785 260 H TYR 38 H TYR 38 -3.142 10.352 1.795 261 HA TYR 38 HA TYR 38 -2.494 9.929 4.537 262 HB2 TYR 38 2HB TYR 38 -3.247 12.394 2.997 263 HB3 TYR 38 1HB TYR 38 -3.000 12.409 4.738 264 HD1 TYR 38 1HD TYR 38 -1.306 11.811 1.487 265 HD2 TYR 38 2HD TYR 38 -0.837 12.374 5.673 266 HE1 TYR 38 1HE TYR 38 1.097 12.072 1.171 267 HE2 TYR 38 2HE TYR 38 1.574 12.642 5.374 268 HH TYR 38 HH TYR 38 2.989 13.110 2.334 269 H HIS 39 H HIS 39 -3.690 9.650 6.176 270 HA HIS 39 HA HIS 39 -6.515 10.242 6.108 271 HB2 HIS 39 2HB HIS 39 -5.365 7.483 6.618 272 HB3 HIS 39 1HB HIS 39 -6.964 7.960 7.169 273 HD1 HIS 39 1HD HIS 39 -5.053 7.102 4.032 274 HD2 HIS 39 2HD HIS 39 -8.907 8.123 5.206 275 HE1 HIS 39 1HE HIS 39 -6.546 6.633 2.046 276 H GLY 40 H GLY 40 -7.154 11.007 8.003 277 HA2 GLY 40 2HA GLY 40 -7.034 11.665 10.194 278 HA3 GLY 40 1HA GLY 40 -5.767 10.460 10.441 279 H ARG 41 H ARG 41 -3.858 11.277 10.915 280 HA ARG 41 HA ARG 41 -3.192 13.897 9.762 281 HB2 ARG 41 2HB ARG 41 -2.338 12.776 12.430 282 HB3 ARG 41 1HB ARG 41 -1.811 14.316 11.763 283 HG2 ARG 41 2HG ARG 41 -4.061 15.164 11.808 284 HG3 ARG 41 1HG ARG 41 -4.674 13.604 12.345 285 HD2 ARG 41 2HD ARG 41 -3.327 13.835 14.401 286 HD3 ARG 41 1HD ARG 41 -2.831 15.442 13.855 287 HE ARG 41 HE ARG 41 -5.521 15.528 13.727 288 HH11 ARG 41 1HH1 ARG 41 -3.258 14.807 16.341 289 HH12 ARG 41 2HH1 ARG 41 -4.326 15.271 17.586 290 HH21 ARG 41 1HH2 ARG 41 -6.964 16.174 15.389 291 HH22 ARG 41 2HH2 ARG 41 -6.513 16.061 17.026 292 H GLU 42 H GLU 42 -2.539 10.747 9.397 293 HA GLU 42 HA GLU 42 0.173 11.353 8.564 294 HB2 GLU 42 2HB GLU 42 0.975 9.175 9.325 295 HB3 GLU 42 1HB GLU 42 0.393 10.144 10.664 296 HG2 GLU 42 2HG GLU 42 -1.692 8.848 10.664 297 HG3 GLU 42 1HG GLU 42 -1.053 7.857 9.350 298 H VAL 43 H VAL 43 0.789 8.924 7.428 299 HA VAL 43 HA VAL 43 -1.284 8.815 5.399 300 HB VAL 43 HB VAL 43 0.741 9.931 4.586 301 HG11 VAL 43 1HG1 VAL 43 2.828 8.688 4.267 302 HG12 VAL 43 2HG1 VAL 43 2.145 7.350 5.188 303 HG13 VAL 43 3HG1 VAL 43 2.417 8.910 5.968 304 HG21 VAL 43 1HG2 VAL 43 0.282 7.227 3.371 305 HG22 VAL 43 2HG2 VAL 43 1.099 8.576 2.585 306 HG23 VAL 43 3HG2 VAL 43 -0.607 8.706 3.015 307 H HIS 44 H HIS 44 -1.963 6.896 4.668 308 HA HIS 44 HA HIS 44 -0.894 4.566 6.071 309 HB2 HIS 44 2HB HIS 44 -3.694 5.043 5.003 310 HB3 HIS 44 1HB HIS 44 -3.133 3.530 5.698 311 HD1 HIS 44 1HD HIS 44 -5.537 4.850 6.992 312 HD2 HIS 44 2HD HIS 44 -1.625 5.634 8.157 313 HE1 HIS 44 1HE HIS 44 -5.672 5.733 9.352 314 H CYS 45 H CYS 45 -0.274 2.883 4.883 315 HA CYS 45 HA CYS 45 -0.132 3.268 2.010 316 HB2 CYS 45 2HB CYS 45 1.896 2.762 3.401 317 HB3 CYS 45 1HB CYS 45 1.160 1.242 3.861 318 H HIS 46 H HIS 46 -1.867 2.486 0.984 319 HA HIS 46 HA HIS 46 -3.379 0.283 2.116 320 HB2 HIS 46 2HB HIS 46 -3.923 2.203 -0.136 321 HB3 HIS 46 1HB HIS 46 -4.897 0.760 0.103 322 HD1 HIS 46 1HD HIS 46 -5.709 3.971 0.508 323 HD2 HIS 46 2HD HIS 46 -5.150 0.982 3.363 324 HE1 HIS 46 1HE HIS 46 -7.086 4.612 2.477 325 H CYS 47 H CYS 47 -2.848 -1.635 1.654 326 HA CYS 47 HA CYS 47 -1.328 -2.176 -0.739 327 HB2 CYS 47 2HB CYS 47 -1.988 -3.898 1.637 328 HB3 CYS 47 1HB CYS 47 -0.844 -4.293 0.349 329 H TYR 48 H TYR 48 -2.445 -2.603 -2.469 330 HA TYR 48 HA TYR 48 -5.016 -3.993 -2.296 331 HB2 TYR 48 2HB TYR 48 -3.654 -2.694 -4.666 332 HB3 TYR 48 1HB TYR 48 -5.282 -3.347 -4.649 333 HD1 TYR 48 1HD TYR 48 -3.168 -0.506 -3.845 334 HD2 TYR 48 2HD TYR 48 -7.073 -2.138 -3.402 335 HE1 TYR 48 1HE TYR 48 -4.017 1.705 -3.247 336 HE2 TYR 48 2HE TYR 48 -7.928 0.077 -2.799 337 HH TYR 48 HH TYR 48 -6.199 2.929 -3.277 338 H GLY 49 H GLY 49 -5.168 -6.052 -3.028 339 HA2 GLY 49 2HA GLY 49 -2.782 -7.124 -4.358 340 HA3 GLY 49 1HA GLY 49 -3.426 -7.906 -2.925 341 H ASP 50 H ASP 50 -3.252 -9.562 -4.686 342 HA ASP 50 HA ASP 50 -5.897 -9.857 -5.931 343 HB2 ASP 50 2HB ASP 50 -4.150 -9.356 -7.625 344 HB3 ASP 50 1HB ASP 50 -3.211 -10.717 -7.039 345 H TYR 51 H TYR 51 -6.877 -11.544 -4.974 346 HA TYR 51 HA TYR 51 -5.361 -13.369 -3.371 347 HB2 TYR 51 2HB TYR 51 -8.312 -13.324 -4.069 348 HB3 TYR 51 1HB TYR 51 -7.585 -14.411 -2.894 349 HD1 TYR 51 1HD TYR 51 -9.114 -11.233 -3.409 350 HD2 TYR 51 2HD TYR 51 -6.410 -13.307 -0.874 351 HE1 TYR 51 1HE TYR 51 -9.454 -9.543 -1.689 352 HE2 TYR 51 2HE TYR 51 -6.735 -11.631 0.867 353 HH TYR 51 HH TYR 51 -7.455 -9.262 1.050 354 H HIS 52 H HIS 52 -4.274 -14.880 -4.267 355 HA HIS 52 HA HIS 52 -5.331 -16.499 -6.418 356 HB2 HIS 52 2HB HIS 52 -4.205 -14.639 -7.576 357 HB3 HIS 52 1HB HIS 52 -2.783 -14.852 -6.578 358 HD1 HIS 52 1HD HIS 52 -0.939 -16.041 -7.773 359 HD2 HIS 52 2HD HIS 52 -4.690 -17.128 -9.206 360 HE1 HIS 52 1HE HIS 52 -0.521 -17.616 -9.683 Start of MODEL 6 1 H1 ALA 1 H ALA 1 -8.255 -10.000 -10.743 2 HA ALA 1 HA ALA 1 -5.561 -10.803 -11.189 3 HB1 ALA 1 1HB ALA 1 -6.428 -11.480 -13.391 4 HB2 ALA 1 2HB ALA 1 -5.245 -10.179 -13.502 5 HB3 ALA 1 3HB ALA 1 -6.962 -9.823 -13.664 6 H HIS 2 H HIS 2 -7.910 -8.440 -10.532 7 HA HIS 2 HA HIS 2 -6.254 -6.190 -11.249 8 HB2 HIS 2 2HB HIS 2 -8.908 -6.377 -9.824 9 HB3 HIS 2 1HB HIS 2 -8.056 -4.869 -10.092 10 HD1 HIS 2 1HD HIS 2 -10.832 -6.474 -11.414 11 HD2 HIS 2 2HD HIS 2 -7.409 -4.864 -13.136 12 HE1 HIS 2 1HE HIS 2 -11.432 -5.970 -13.801 13 H CYS 3 H CYS 3 -5.329 -4.756 -9.798 14 HA CYS 3 HA CYS 3 -4.709 -5.847 -7.192 15 HB2 CYS 3 2HB CYS 3 -3.798 -3.290 -8.548 16 HB3 CYS 3 1HB CYS 3 -3.181 -3.903 -7.016 17 H ASP 4 H ASP 4 -6.827 -5.744 -6.466 18 HA ASP 4 HA ASP 4 -7.821 -3.024 -5.861 19 HB2 ASP 4 2HB ASP 4 -9.144 -3.965 -7.651 20 HB3 ASP 4 1HB ASP 4 -9.429 -5.428 -6.726 21 H HIS 5 H HIS 5 -7.447 -6.323 -4.803 22 HA HIS 5 HA HIS 5 -9.106 -6.112 -2.516 23 HB2 HIS 5 2HB HIS 5 -8.630 -8.275 -3.587 24 HB3 HIS 5 1HB HIS 5 -6.929 -8.111 -3.181 25 HD1 HIS 5 1HD HIS 5 -6.299 -8.465 -0.620 26 HD2 HIS 5 2HD HIS 5 -10.281 -9.155 -1.563 27 HE1 HIS 5 1HE HIS 5 -7.275 -9.699 1.344 28 H PHE 6 H PHE 6 -8.678 -5.163 -0.708 29 HA PHE 6 HA PHE 6 -6.182 -3.969 -0.046 30 HB2 PHE 6 2HB PHE 6 -8.563 -4.548 1.738 31 HB3 PHE 6 1HB PHE 6 -7.215 -3.503 2.135 32 HD1 PHE 6 1HD PHE 6 -7.058 -1.266 1.184 33 HD2 PHE 6 2HD PHE 6 -10.309 -3.846 0.230 34 HE1 PHE 6 1HE PHE 6 -8.324 0.646 0.328 35 HE2 PHE 6 2HE PHE 6 -11.573 -1.929 -0.640 36 HZ PHE 6 HZ PHE 6 -10.584 0.324 -0.588 37 H LEU 7 H LEU 7 -4.528 -5.336 0.318 38 HA LEU 7 HA LEU 7 -4.851 -7.864 1.664 39 HB2 LEU 7 2HB LEU 7 -2.356 -6.301 1.031 40 HB3 LEU 7 1HB LEU 7 -2.409 -7.971 1.550 41 HG LEU 7 HG LEU 7 -3.541 -6.935 -1.046 42 HD11 LEU 7 1HD1 LEU 7 -1.034 -8.467 -0.435 43 HD12 LEU 7 2HD1 LEU 7 -1.134 -6.786 -0.965 44 HD13 LEU 7 3HD1 LEU 7 -1.646 -8.084 -2.042 45 HD21 LEU 7 1HD2 LEU 7 -3.732 -9.282 -1.630 46 HD22 LEU 7 2HD2 LEU 7 -4.681 -8.935 -0.183 47 HD23 LEU 7 3HD2 LEU 7 -3.123 -9.743 -0.044 48 H GLY 8 H GLY 8 -3.943 -4.625 2.451 49 HA2 GLY 8 2HA GLY 8 -4.594 -4.608 5.037 50 HA3 GLY 8 1HA GLY 8 -2.950 -5.245 5.037 51 H GLU 9 H GLU 9 -2.443 -3.319 6.182 52 HA GLU 9 HA GLU 9 -2.010 -1.080 4.375 53 HB2 GLU 9 2HB GLU 9 -2.253 0.421 6.384 54 HB3 GLU 9 1HB GLU 9 -3.741 -0.341 5.848 55 HG2 GLU 9 2HG GLU 9 -3.533 -1.997 7.634 56 HG3 GLU 9 1HG GLU 9 -2.044 -1.227 8.173 57 H ALA 10 H ALA 10 0.010 -0.561 4.172 58 HA ALA 10 HA ALA 10 1.963 -1.819 5.933 59 HB1 ALA 10 1HB ALA 10 2.336 -0.465 3.259 60 HB2 ALA 10 2HB ALA 10 2.228 -2.204 3.528 61 HB3 ALA 10 3HB ALA 10 3.590 -1.293 4.181 62 HA PRO 11 HA PRO 11 2.782 2.177 7.687 63 HB2 PRO 11 2HB PRO 11 5.011 1.555 9.091 64 HB3 PRO 11 1HB PRO 11 3.402 1.033 9.601 65 HG2 PRO 11 2HG PRO 11 5.540 -0.512 8.208 66 HG3 PRO 11 1HG PRO 11 4.422 -1.043 9.473 67 HD2 PRO 11 2HD PRO 11 4.102 -1.573 6.789 68 HD3 PRO 11 1HD PRO 11 2.778 -1.537 7.968 69 H VAL 12 H VAL 12 3.392 3.516 6.060 70 HA VAL 12 HA VAL 12 6.194 3.393 5.220 71 HB VAL 12 HB VAL 12 3.949 4.192 3.349 72 HG11 VAL 12 1HG1 VAL 12 5.636 4.052 1.605 73 HG12 VAL 12 2HG1 VAL 12 6.823 3.513 2.785 74 HG13 VAL 12 3HG1 VAL 12 6.176 5.144 2.890 75 HG21 VAL 12 1HG2 VAL 12 3.709 1.798 3.827 76 HG22 VAL 12 2HG2 VAL 12 5.407 1.550 3.411 77 HG23 VAL 12 3HG2 VAL 12 4.265 2.066 2.173 78 H TYR 13 H TYR 13 6.993 5.144 6.193 79 HA TYR 13 HA TYR 13 5.789 7.642 5.408 80 HB2 TYR 13 2HB TYR 13 5.118 7.338 7.784 81 HB3 TYR 13 1HB TYR 13 6.813 7.160 8.235 82 HD1 TYR 13 1HD TYR 13 8.288 9.101 8.338 83 HD2 TYR 13 2HD TYR 13 4.244 9.534 7.086 84 HE1 TYR 13 1HE TYR 13 8.501 11.529 8.510 85 HE2 TYR 13 2HE TYR 13 4.459 11.972 7.263 86 HH TYR 13 HH TYR 13 7.404 13.527 7.523 87 HA PRO 14 HA PRO 14 6.220 9.467 4.799 88 HB2 PRO 14 2HB PRO 14 7.635 10.253 2.376 89 HB3 PRO 14 1HB PRO 14 7.133 11.246 3.755 90 HG2 PRO 14 2HG PRO 14 9.746 10.698 3.219 91 HG3 PRO 14 1HG PRO 14 9.119 10.992 4.849 92 HD2 PRO 14 2HD PRO 14 9.714 8.387 3.495 93 HD3 PRO 14 1HD PRO 14 10.096 8.908 5.152 94 H CYS 15 H CYS 15 4.574 8.916 3.479 95 HA CYS 15 HA CYS 15 4.863 6.421 2.083 96 HB2 CYS 15 2HB CYS 15 2.939 6.944 3.605 97 HB3 CYS 15 1HB CYS 15 2.391 8.116 2.412 98 H LYS 16 H LYS 16 5.375 6.293 0.069 99 HA LYS 16 HA LYS 16 4.342 8.284 -1.787 100 HB2 LYS 16 2HB LYS 16 7.131 7.105 -1.827 101 HB3 LYS 16 1HB LYS 16 6.439 8.113 -3.090 102 HG2 LYS 16 2HG LYS 16 6.974 8.960 -0.254 103 HG3 LYS 16 1HG LYS 16 7.956 9.359 -1.668 104 HD2 LYS 16 2HD LYS 16 6.066 10.580 -2.638 105 HD3 LYS 16 1HD LYS 16 5.072 10.151 -1.247 106 HE2 LYS 16 2HE LYS 16 6.589 11.372 0.225 107 HE3 LYS 16 1HE LYS 16 7.591 11.791 -1.161 108 HZ1 LYS 16 1HZ LYS 16 5.744 13.038 -2.081 109 HZ2 LYS 16 2HZ LYS 16 6.095 13.600 -0.540 110 HZ3 LYS 16 3HZ LYS 16 4.758 12.601 -0.791 111 H GLU 17 H GLU 17 4.357 7.428 -4.002 112 HA GLU 17 HA GLU 17 2.661 5.221 -4.087 113 HB2 GLU 17 2HB GLU 17 2.916 7.267 -5.625 114 HB3 GLU 17 1HB GLU 17 4.186 6.362 -6.411 115 HG2 GLU 17 2HG GLU 17 1.333 5.451 -6.201 116 HG3 GLU 17 1HG GLU 17 1.987 6.352 -7.558 117 H LYS 18 H LYS 18 5.860 5.453 -5.655 118 HA LYS 18 HA LYS 18 6.003 2.683 -6.249 119 HB2 LYS 18 2HB LYS 18 8.282 4.668 -6.066 120 HB3 LYS 18 1HB LYS 18 8.329 3.095 -6.841 121 HG2 LYS 18 2HG LYS 18 6.759 3.801 -8.518 122 HG3 LYS 18 1HG LYS 18 6.517 5.340 -7.691 123 HD2 LYS 18 2HD LYS 18 8.005 5.638 -9.589 124 HD3 LYS 18 1HD LYS 18 8.882 5.904 -8.086 125 HE2 LYS 18 2HE LYS 18 9.784 3.617 -8.232 126 HE3 LYS 18 1HE LYS 18 8.929 3.382 -9.747 127 HZ1 LYS 18 1HZ LYS 18 11.195 3.966 -10.167 128 HZ2 LYS 18 2HZ LYS 18 11.096 5.320 -9.210 129 HZ3 LYS 18 3HZ LYS 18 10.215 5.243 -10.667 130 H ALA 19 H ALA 19 7.225 4.601 -3.598 131 HA ALA 19 HA ALA 19 8.810 2.624 -2.350 132 HB1 ALA 19 1HB ALA 19 7.332 4.912 -1.044 133 HB2 ALA 19 2HB ALA 19 8.932 5.032 -1.781 134 HB3 ALA 19 3HB ALA 19 8.684 4.012 -0.362 135 H CYS 20 H CYS 20 5.361 3.448 -1.940 136 HA CYS 20 HA CYS 20 5.059 1.555 0.123 137 HB2 CYS 20 2HB CYS 20 3.496 3.448 -0.208 138 HB3 CYS 20 1HB CYS 20 2.904 2.660 -1.671 139 H LYS 21 H LYS 21 4.577 1.395 -3.425 140 HA LYS 21 HA LYS 21 3.526 -1.128 -3.627 141 HB2 LYS 21 2HB LYS 21 5.401 0.509 -5.226 142 HB3 LYS 21 1HB LYS 21 4.957 -1.083 -5.797 143 HG2 LYS 21 2HG LYS 21 2.602 -0.275 -5.807 144 HG3 LYS 21 1HG LYS 21 3.198 1.317 -5.330 145 HD2 LYS 21 2HD LYS 21 2.991 1.483 -7.656 146 HD3 LYS 21 1HD LYS 21 4.699 1.169 -7.410 147 HE2 LYS 21 2HE LYS 21 2.610 -0.862 -8.239 148 HE3 LYS 21 1HE LYS 21 3.787 -0.111 -9.302 149 HZ1 LYS 21 1HZ LYS 21 4.278 -2.064 -7.129 150 HZ2 LYS 21 2HZ LYS 21 5.530 -1.240 -7.898 151 HZ3 LYS 21 3HZ LYS 21 4.525 -2.269 -8.774 152 H SER 22 H SER 22 6.802 -0.034 -3.138 153 HA SER 22 HA SER 22 8.128 -2.517 -3.363 154 HB2 SER 22 2HB SER 22 8.896 0.027 -1.913 155 HB3 SER 22 1HB SER 22 10.035 -1.239 -2.321 156 HG SER 22 HG SER 22 8.476 0.228 -4.215 157 H VAL 23 H VAL 23 7.198 -0.568 -0.506 158 HA VAL 23 HA VAL 23 7.995 -2.391 1.469 159 HB VAL 23 HB VAL 23 5.854 -0.239 1.638 160 HG11 VAL 23 1HG1 VAL 23 7.345 -1.649 3.848 161 HG12 VAL 23 2HG1 VAL 23 5.631 -1.824 3.479 162 HG13 VAL 23 3HG1 VAL 23 6.255 -0.281 4.067 163 HG21 VAL 23 1HG2 VAL 23 8.007 0.649 0.988 164 HG22 VAL 23 2HG2 VAL 23 8.782 -0.197 2.324 165 HG23 VAL 23 3HG2 VAL 23 7.646 1.115 2.654 166 H CYS 24 H CYS 24 4.900 -2.036 -0.176 167 HA CYS 24 HA CYS 24 3.478 -3.874 1.340 168 HB2 CYS 24 2HB CYS 24 3.129 -2.974 -1.506 169 HB3 CYS 24 1HB CYS 24 2.035 -4.106 -0.711 170 H LYS 25 H LYS 25 5.785 -4.451 -1.257 171 HA LYS 25 HA LYS 25 5.027 -7.221 -1.500 172 HB2 LYS 25 2HB LYS 25 7.451 -5.730 -2.481 173 HB3 LYS 25 1HB LYS 25 7.145 -7.434 -2.770 174 HG2 LYS 25 2HG LYS 25 5.127 -6.840 -4.021 175 HG3 LYS 25 1HG LYS 25 5.479 -5.132 -3.741 176 HD2 LYS 25 2HD LYS 25 6.266 -5.796 -5.955 177 HD3 LYS 25 1HD LYS 25 7.630 -5.391 -4.917 178 HE2 LYS 25 2HE LYS 25 8.009 -7.800 -4.508 179 HE3 LYS 25 1HE LYS 25 6.647 -8.179 -5.562 180 HZ1 LYS 25 1HZ LYS 25 8.734 -8.413 -6.686 181 HZ2 LYS 25 2HZ LYS 25 9.161 -6.822 -6.349 182 HZ3 LYS 25 3HZ LYS 25 7.856 -7.161 -7.393 183 H GLU 26 H GLU 26 6.764 -5.421 0.707 184 HA GLU 26 HA GLU 26 8.520 -7.608 1.440 185 HB2 GLU 26 2HB GLU 26 8.227 -4.888 2.718 186 HB3 GLU 26 1HB GLU 26 9.517 -6.055 2.981 187 HG2 GLU 26 2HG GLU 26 8.952 -4.623 0.395 188 HG3 GLU 26 1HG GLU 26 10.234 -4.225 1.534 189 H HIS 27 H HIS 27 5.693 -5.906 2.529 190 HA HIS 27 HA HIS 27 5.567 -7.504 4.963 191 HB2 HIS 27 2HB HIS 27 3.842 -5.233 3.981 192 HB3 HIS 27 1HB HIS 27 3.459 -6.159 5.423 193 HD1 HIS 27 1HD HIS 27 4.401 -5.210 7.541 194 HD2 HIS 27 2HD HIS 27 6.488 -3.981 4.175 195 HE1 HIS 27 1HE HIS 27 6.115 -3.547 8.366 196 H TYR 28 H TYR 28 4.250 -7.588 1.797 197 HA TYR 28 HA TYR 28 2.511 -9.807 2.574 198 HB2 TYR 28 2HB TYR 28 1.709 -7.610 0.631 199 HB3 TYR 28 1HB TYR 28 0.733 -9.000 1.090 200 HD1 TYR 28 1HD TYR 28 1.861 -5.675 2.032 201 HD2 TYR 28 2HD TYR 28 -0.291 -9.095 3.358 202 HE1 TYR 28 1HE TYR 28 0.925 -4.360 3.873 203 HE2 TYR 28 2HE TYR 28 -1.241 -7.780 5.196 204 HH TYR 28 HH TYR 28 -0.635 -5.749 6.507 205 H HIS 29 H HIS 29 1.829 -10.952 0.426 206 HA HIS 29 HA HIS 29 4.263 -11.126 -1.215 207 HB2 HIS 29 2HB HIS 29 2.048 -13.183 -0.943 208 HB3 HIS 29 1HB HIS 29 3.562 -13.390 -1.802 209 HD1 HIS 29 1HD HIS 29 2.078 -14.519 1.158 210 HD2 HIS 29 2HD HIS 29 5.800 -12.873 0.293 211 HE1 HIS 29 1HE HIS 29 3.571 -15.201 3.038 212 H HIS 30 H HIS 30 0.743 -11.118 -1.426 213 HA HIS 30 HA HIS 30 0.696 -11.092 -4.326 214 HB2 HIS 30 2HB HIS 30 -1.476 -10.898 -2.247 215 HB3 HIS 30 1HB HIS 30 -1.794 -10.796 -3.967 216 HD1 HIS 30 1HD HIS 30 -2.707 -12.935 -4.770 217 HD2 HIS 30 2HD HIS 30 0.098 -13.503 -1.763 218 HE1 HIS 30 1HE HIS 30 -2.609 -15.431 -4.352 219 H ALA 31 H ALA 31 1.809 -8.729 -2.754 220 HA ALA 31 HA ALA 31 -0.165 -6.687 -3.341 221 HB1 ALA 31 1HB ALA 31 2.555 -6.375 -2.095 222 HB2 ALA 31 2HB ALA 31 1.034 -6.565 -1.220 223 HB3 ALA 31 3HB ALA 31 1.305 -5.140 -2.231 224 H CYS 32 H CYS 32 -0.185 -5.525 -5.075 225 HA CYS 32 HA CYS 32 2.254 -5.380 -6.688 226 HB2 CYS 32 2HB CYS 32 0.520 -5.159 -8.628 227 HB3 CYS 32 1HB CYS 32 0.909 -6.749 -7.973 228 H LYS 33 H LYS 33 -0.422 -3.643 -5.323 229 HA LYS 33 HA LYS 33 0.758 -1.163 -6.331 230 HB2 LYS 33 2HB LYS 33 -1.202 -1.454 -7.643 231 HB3 LYS 33 1HB LYS 33 -2.142 -1.991 -6.266 232 HG2 LYS 33 2HG LYS 33 -2.857 0.211 -6.834 233 HG3 LYS 33 1HG LYS 33 -1.960 0.306 -5.327 234 HD2 LYS 33 2HD LYS 33 0.039 1.021 -6.678 235 HD3 LYS 33 1HD LYS 33 -1.037 1.121 -8.080 236 HE2 LYS 33 2HE LYS 33 -2.493 2.673 -6.765 237 HE3 LYS 33 1HE LYS 33 -1.281 2.606 -5.491 238 HZ1 LYS 33 1HZ LYS 33 -0.917 3.751 -8.201 239 HZ2 LYS 33 2HZ LYS 33 0.329 3.517 -7.082 240 HZ3 LYS 33 3HZ LYS 33 -0.955 4.548 -6.696 241 H GLY 34 H GLY 34 1.209 0.258 -4.700 242 HA2 GLY 34 2HA GLY 34 -0.276 -0.088 -2.191 243 HA3 GLY 34 1HA GLY 34 1.411 0.440 -2.272 244 H GLU 35 H GLU 35 -1.421 1.707 -1.582 245 HA GLU 35 HA GLU 35 -0.649 4.206 -2.869 246 HB2 GLU 35 2HB GLU 35 -2.588 3.134 -4.172 247 HB3 GLU 35 1HB GLU 35 -3.555 3.431 -2.742 248 HG2 GLU 35 2HG GLU 35 -3.783 5.165 -4.506 249 HG3 GLU 35 1HG GLU 35 -3.321 5.768 -2.914 250 H CYS 36 H CYS 36 -0.835 5.931 -1.720 251 HA CYS 36 HA CYS 36 -0.996 5.553 1.114 252 HB2 CYS 36 2HB CYS 36 -0.459 8.047 -0.484 253 HB3 CYS 36 1HB CYS 36 -0.173 7.828 1.241 254 H GLU 37 H GLU 37 -2.566 6.055 2.396 255 HA GLU 37 HA GLU 37 -5.014 7.244 1.326 256 HB2 GLU 37 2HB GLU 37 -4.475 5.628 3.832 257 HB3 GLU 37 1HB GLU 37 -6.052 6.166 3.278 258 HG2 GLU 37 2HG GLU 37 -4.311 4.351 1.635 259 HG3 GLU 37 1HG GLU 37 -5.431 3.740 2.848 260 H TYR 38 H TYR 38 -4.725 9.412 1.626 261 HA TYR 38 HA TYR 38 -3.528 10.355 4.100 262 HB2 TYR 38 2HB TYR 38 -4.333 11.854 1.599 263 HB3 TYR 38 1HB TYR 38 -3.670 12.613 3.036 264 HD1 TYR 38 1HD TYR 38 -2.921 10.689 0.034 265 HD2 TYR 38 2HD TYR 38 -1.294 12.250 3.643 266 HE1 TYR 38 1HE TYR 38 -0.662 10.378 -0.858 267 HE2 TYR 38 2HE TYR 38 0.974 11.936 2.765 268 HH TYR 38 HH TYR 38 2.150 10.542 1.028 269 H HIS 39 H HIS 39 -4.898 10.340 5.697 270 HA HIS 39 HA HIS 39 -7.223 12.062 5.509 271 HB2 HIS 39 2HB HIS 39 -8.108 9.764 5.089 272 HB3 HIS 39 1HB HIS 39 -7.395 9.236 6.607 273 HD1 HIS 39 1HD HIS 39 -8.851 9.505 8.693 274 HD2 HIS 39 2HD HIS 39 -10.247 11.689 5.436 275 HE1 HIS 39 1HE HIS 39 -11.069 10.443 9.379 276 H GLY 40 H GLY 40 -6.767 13.500 7.002 277 HA2 GLY 40 2HA GLY 40 -6.610 14.216 9.216 278 HA3 GLY 40 1HA GLY 40 -6.112 12.598 9.691 279 H ARG 41 H ARG 41 -4.237 12.991 10.683 280 HA ARG 41 HA ARG 41 -2.253 14.680 9.339 281 HB2 ARG 41 2HB ARG 41 -2.758 15.140 11.725 282 HB3 ARG 41 1HB ARG 41 -2.215 13.521 12.126 283 HG2 ARG 41 2HG ARG 41 0.032 14.069 11.372 284 HG3 ARG 41 1HG ARG 41 -0.500 15.693 10.942 285 HD2 ARG 41 2HD ARG 41 -0.566 14.481 13.700 286 HD3 ARG 41 1HD ARG 41 0.610 15.666 13.128 287 HE ARG 41 HE ARG 41 -1.665 16.941 12.685 288 HH11 ARG 41 1HH1 ARG 41 -0.599 15.175 15.576 289 HH12 ARG 41 2HH1 ARG 41 -1.474 16.143 16.661 290 HH21 ARG 41 1HH2 ARG 41 -2.851 18.297 14.232 291 HH22 ARG 41 2HH2 ARG 41 -2.763 17.943 15.892 292 H GLU 42 H GLU 42 -2.900 11.405 10.306 293 HA GLU 42 HA GLU 42 -0.244 10.485 9.670 294 HB2 GLU 42 2HB GLU 42 -2.764 8.981 10.403 295 HB3 GLU 42 1HB GLU 42 -1.210 8.225 10.110 296 HG2 GLU 42 2HG GLU 42 -1.856 10.184 12.293 297 HG3 GLU 42 1HG GLU 42 -1.633 8.446 12.480 298 H VAL 43 H VAL 43 -0.264 8.408 8.250 299 HA VAL 43 HA VAL 43 -2.141 8.533 6.109 300 HB VAL 43 HB VAL 43 -0.411 10.078 5.289 301 HG11 VAL 43 1HG1 VAL 43 1.875 9.351 4.844 302 HG12 VAL 43 2HG1 VAL 43 1.513 7.807 5.615 303 HG13 VAL 43 3HG1 VAL 43 1.501 9.294 6.576 304 HG21 VAL 43 1HG2 VAL 43 0.158 8.964 3.179 305 HG22 VAL 43 2HG2 VAL 43 -1.519 8.681 3.646 306 HG23 VAL 43 3HG2 VAL 43 -0.314 7.416 3.878 307 H HIS 44 H HIS 44 -2.773 6.604 5.810 308 HA HIS 44 HA HIS 44 -1.114 4.308 6.566 309 HB2 HIS 44 2HB HIS 44 -4.004 4.425 5.624 310 HB3 HIS 44 1HB HIS 44 -3.174 2.996 6.214 311 HD1 HIS 44 1HD HIS 44 -5.112 5.939 7.343 312 HD2 HIS 44 2HD HIS 44 -2.670 3.031 9.011 313 HE1 HIS 44 1HE HIS 44 -5.618 5.963 9.794 314 H CYS 45 H CYS 45 -0.882 2.571 4.881 315 HA CYS 45 HA CYS 45 -1.519 3.588 2.232 316 HB2 CYS 45 2HB CYS 45 0.948 3.833 2.768 317 HB3 CYS 45 1HB CYS 45 1.016 2.069 2.820 318 H HIS 46 H HIS 46 -2.723 2.206 1.155 319 HA HIS 46 HA HIS 46 -2.964 -0.415 2.324 320 HB2 HIS 46 2HB HIS 46 -4.723 1.105 0.450 321 HB3 HIS 46 1HB HIS 46 -4.875 -0.641 0.607 322 HD1 HIS 46 1HD HIS 46 -6.616 2.118 1.802 323 HD2 HIS 46 2HD HIS 46 -4.789 -1.120 3.676 324 HE1 HIS 46 1HE HIS 46 -7.736 1.873 4.007 325 H CYS 47 H CYS 47 -2.430 -2.170 1.501 326 HA CYS 47 HA CYS 47 -0.920 -2.141 -0.975 327 HB2 CYS 47 2HB CYS 47 -1.245 -4.279 1.126 328 HB3 CYS 47 1HB CYS 47 -0.105 -4.305 -0.220 329 H TYR 48 H TYR 48 -2.062 -2.529 -2.692 330 HA TYR 48 HA TYR 48 -4.505 -4.112 -2.521 331 HB2 TYR 48 2HB TYR 48 -3.483 -2.344 -4.748 332 HB3 TYR 48 1HB TYR 48 -5.054 -3.130 -4.686 333 HD1 TYR 48 1HD TYR 48 -2.993 -0.407 -3.405 334 HD2 TYR 48 2HD TYR 48 -6.822 -2.240 -3.259 335 HE1 TYR 48 1HE TYR 48 -3.873 1.559 -2.294 336 HE2 TYR 48 2HE TYR 48 -7.727 -0.262 -2.142 337 HH TYR 48 HH TYR 48 -5.976 2.679 -1.912 338 H GLY 49 H GLY 49 -4.741 -5.906 -3.684 339 HA2 GLY 49 2HA GLY 49 -2.975 -6.598 -5.835 340 HA3 GLY 49 1HA GLY 49 -2.733 -7.573 -4.388 341 H ASP 50 H ASP 50 -3.395 -9.274 -5.874 342 HA ASP 50 HA ASP 50 -6.322 -9.580 -5.745 343 HB2 ASP 50 2HB ASP 50 -5.373 -9.515 -8.128 344 HB3 ASP 50 1HB ASP 50 -4.484 -10.980 -7.725 345 H TYR 51 H TYR 51 -6.770 -11.047 -4.206 346 HA TYR 51 HA TYR 51 -4.487 -12.615 -3.278 347 HB2 TYR 51 2HB TYR 51 -5.583 -10.711 -1.899 348 HB3 TYR 51 1HB TYR 51 -6.883 -11.859 -1.646 349 HD1 TYR 51 1HD TYR 51 -3.211 -12.489 -1.721 350 HD2 TYR 51 2HD TYR 51 -6.734 -12.322 0.632 351 HE1 TYR 51 1HE TYR 51 -1.962 -13.306 0.180 352 HE2 TYR 51 2HE TYR 51 -5.481 -13.158 2.566 353 HH TYR 51 HH TYR 51 -3.390 -14.358 3.090 354 H HIS 52 H HIS 52 -5.172 -14.614 -2.168 355 HA HIS 52 HA HIS 52 -7.228 -15.923 -3.770 356 HB2 HIS 52 2HB HIS 52 -4.898 -16.952 -3.584 357 HB3 HIS 52 1HB HIS 52 -5.238 -17.235 -1.884 358 HD1 HIS 52 1HD HIS 52 -5.510 -18.839 -5.129 359 HD2 HIS 52 2HD HIS 52 -7.595 -19.012 -1.543 360 HE1 HIS 52 1HE HIS 52 -6.766 -21.006 -5.169 Start of MODEL 7 1 H1 ALA 1 H ALA 1 -4.288 -10.765 -12.438 2 HA ALA 1 HA ALA 1 -7.096 -10.771 -11.555 3 HB1 ALA 1 1HB ALA 1 -4.771 -11.259 -9.690 4 HB2 ALA 1 2HB ALA 1 -5.995 -12.443 -10.135 5 HB3 ALA 1 3HB ALA 1 -6.448 -11.014 -9.208 6 H HIS 2 H HIS 2 -7.559 -8.872 -10.242 7 HA HIS 2 HA HIS 2 -5.798 -6.679 -11.065 8 HB2 HIS 2 2HB HIS 2 -8.653 -6.551 -10.056 9 HB3 HIS 2 1HB HIS 2 -7.716 -5.225 -10.725 10 HD1 HIS 2 1HD HIS 2 -10.454 -7.101 -11.715 11 HD2 HIS 2 2HD HIS 2 -6.796 -6.311 -13.526 12 HE1 HIS 2 1HE HIS 2 -10.805 -7.485 -14.158 13 H CYS 3 H CYS 3 -5.014 -5.267 -9.526 14 HA CYS 3 HA CYS 3 -5.191 -6.199 -6.826 15 HB2 CYS 3 2HB CYS 3 -3.596 -3.946 -8.068 16 HB3 CYS 3 1HB CYS 3 -3.560 -4.348 -6.354 17 H ASP 4 H ASP 4 -7.382 -5.902 -6.851 18 HA ASP 4 HA ASP 4 -8.375 -3.150 -6.506 19 HB2 ASP 4 2HB ASP 4 -9.531 -4.475 -8.193 20 HB3 ASP 4 1HB ASP 4 -9.817 -5.755 -7.028 21 H HIS 5 H HIS 5 -7.837 -6.163 -4.889 22 HA HIS 5 HA HIS 5 -9.624 -5.550 -2.719 23 HB2 HIS 5 2HB HIS 5 -7.661 -7.834 -2.990 24 HB3 HIS 5 1HB HIS 5 -8.947 -7.697 -1.801 25 HD1 HIS 5 1HD HIS 5 -8.213 -9.122 -5.055 26 HD2 HIS 5 2HD HIS 5 -11.599 -7.758 -3.070 27 HE1 HIS 5 1HE HIS 5 -10.168 -10.104 -6.277 28 H PHE 6 H PHE 6 -9.034 -4.341 -1.107 29 HA PHE 6 HA PHE 6 -6.380 -3.583 -0.483 30 HB2 PHE 6 2HB PHE 6 -8.152 -2.111 0.155 31 HB3 PHE 6 1HB PHE 6 -9.028 -3.381 0.982 32 HD1 PHE 6 1HD PHE 6 -8.565 -3.901 3.258 33 HD2 PHE 6 2HD PHE 6 -6.138 -1.062 1.193 34 HE1 PHE 6 1HE PHE 6 -7.608 -3.169 5.393 35 HE2 PHE 6 2HE PHE 6 -5.187 -0.343 3.332 36 HZ PHE 6 HZ PHE 6 -5.922 -1.395 5.434 37 H LEU 7 H LEU 7 -4.940 -4.903 0.278 38 HA LEU 7 HA LEU 7 -5.717 -7.382 1.602 39 HB2 LEU 7 2HB LEU 7 -3.006 -6.429 0.691 40 HB3 LEU 7 1HB LEU 7 -3.367 -8.019 1.325 41 HG LEU 7 HG LEU 7 -4.377 -6.867 -1.275 42 HD11 LEU 7 1HD1 LEU 7 -2.051 -7.435 -1.384 43 HD12 LEU 7 2HD1 LEU 7 -2.986 -8.635 -2.272 44 HD13 LEU 7 3HD1 LEU 7 -2.363 -9.013 -0.667 45 HD21 LEU 7 1HD2 LEU 7 -4.819 -9.588 -0.049 46 HD22 LEU 7 2HD2 LEU 7 -5.267 -9.116 -1.687 47 HD23 LEU 7 3HD2 LEU 7 -6.047 -8.345 -0.307 48 H GLY 8 H GLY 8 -4.157 -4.332 2.292 49 HA2 GLY 8 2HA GLY 8 -4.543 -4.485 4.987 50 HA3 GLY 8 1HA GLY 8 -2.956 -5.188 4.694 51 H GLU 9 H GLU 9 -2.853 -3.164 6.181 52 HA GLU 9 HA GLU 9 -2.262 -0.799 4.554 53 HB2 GLU 9 2HB GLU 9 -4.111 -0.506 6.111 54 HB3 GLU 9 1HB GLU 9 -3.102 -1.073 7.432 55 HG2 GLU 9 2HG GLU 9 -1.580 0.856 6.926 56 HG3 GLU 9 1HG GLU 9 -2.851 1.462 5.865 57 H ALA 10 H ALA 10 -0.149 -0.419 4.466 58 HA ALA 10 HA ALA 10 1.575 -1.471 6.587 59 HB1 ALA 10 1HB ALA 10 3.389 -1.369 4.969 60 HB2 ALA 10 2HB ALA 10 2.287 -0.723 3.748 61 HB3 ALA 10 3HB ALA 10 2.066 -2.366 4.362 62 HA PRO 11 HA PRO 11 2.225 2.827 7.552 63 HB2 PRO 11 2HB PRO 11 4.191 2.502 9.407 64 HB3 PRO 11 1HB PRO 11 2.497 2.139 9.747 65 HG2 PRO 11 2HG PRO 11 4.738 0.288 9.080 66 HG3 PRO 11 1HG PRO 11 3.411 0.064 10.236 67 HD2 PRO 11 2HD PRO 11 3.503 -1.043 7.722 68 HD3 PRO 11 1HD PRO 11 2.005 -0.722 8.613 69 H VAL 12 H VAL 12 3.239 4.081 6.090 70 HA VAL 12 HA VAL 12 6.082 3.650 5.562 71 HB VAL 12 HB VAL 12 4.024 4.236 3.395 72 HG11 VAL 12 1HG1 VAL 12 7.010 3.838 3.178 73 HG12 VAL 12 2HG1 VAL 12 6.145 5.359 2.968 74 HG13 VAL 12 3HG1 VAL 12 5.901 4.041 1.822 75 HG21 VAL 12 1HG2 VAL 12 3.933 1.900 4.063 76 HG22 VAL 12 2HG2 VAL 12 5.678 1.759 3.862 77 HG23 VAL 12 3HG2 VAL 12 4.650 2.047 2.458 78 H TYR 13 H TYR 13 7.044 5.449 6.194 79 HA TYR 13 HA TYR 13 5.836 7.993 5.482 80 HB2 TYR 13 2HB TYR 13 5.124 7.557 7.788 81 HB3 TYR 13 1HB TYR 13 6.789 7.261 8.264 82 HD1 TYR 13 1HD TYR 13 7.929 8.986 9.293 83 HD2 TYR 13 2HD TYR 13 4.715 9.931 6.677 84 HE1 TYR 13 1HE TYR 13 8.197 11.347 9.836 85 HE2 TYR 13 2HE TYR 13 4.968 12.298 7.206 86 HH TYR 13 HH TYR 13 7.691 13.498 8.909 87 HA PRO 14 HA PRO 14 6.318 9.869 4.895 88 HB2 PRO 14 2HB PRO 14 7.786 10.884 2.632 89 HB3 PRO 14 1HB PRO 14 7.355 11.734 4.115 90 HG2 PRO 14 2HG PRO 14 9.931 11.089 3.425 91 HG3 PRO 14 1HG PRO 14 9.383 11.313 5.093 92 HD2 PRO 14 2HD PRO 14 9.781 8.773 3.554 93 HD3 PRO 14 1HD PRO 14 10.232 9.143 5.230 94 H CYS 15 H CYS 15 5.297 10.297 2.617 95 HA CYS 15 HA CYS 15 4.929 7.699 1.426 96 HB2 CYS 15 2HB CYS 15 2.899 8.825 1.814 97 HB3 CYS 15 1HB CYS 15 3.510 10.332 1.136 98 H LYS 16 H LYS 16 5.702 7.019 -0.392 99 HA LYS 16 HA LYS 16 6.112 8.814 -2.529 100 HB2 LYS 16 2HB LYS 16 8.331 8.372 -1.276 101 HB3 LYS 16 1HB LYS 16 8.215 6.731 -1.902 102 HG2 LYS 16 2HG LYS 16 9.666 8.166 -3.276 103 HG3 LYS 16 1HG LYS 16 8.250 7.608 -4.184 104 HD2 LYS 16 2HD LYS 16 7.133 9.660 -3.877 105 HD3 LYS 16 1HD LYS 16 8.323 10.230 -2.720 106 HE2 LYS 16 2HE LYS 16 8.823 9.701 -5.657 107 HE3 LYS 16 1HE LYS 16 8.529 11.290 -4.962 108 HZ1 LYS 16 1HZ LYS 16 10.537 10.965 -3.605 109 HZ2 LYS 16 2HZ LYS 16 10.828 10.998 -5.249 110 HZ3 LYS 16 3HZ LYS 16 10.866 9.527 -4.444 111 H GLU 17 H GLU 17 5.342 7.793 -4.276 112 HA GLU 17 HA GLU 17 3.698 5.642 -3.867 113 HB2 GLU 17 2HB GLU 17 3.569 5.489 -6.458 114 HB3 GLU 17 1HB GLU 17 2.950 6.887 -5.605 115 HG2 GLU 17 2HG GLU 17 4.079 7.499 -7.604 116 HG3 GLU 17 1HG GLU 17 4.941 8.146 -6.216 117 H LYS 18 H LYS 18 6.900 5.459 -5.243 118 HA LYS 18 HA LYS 18 6.731 2.644 -5.677 119 HB2 LYS 18 2HB LYS 18 9.143 4.436 -5.513 120 HB3 LYS 18 1HB LYS 18 9.216 2.731 -5.951 121 HG2 LYS 18 2HG LYS 18 7.788 3.135 -7.856 122 HG3 LYS 18 1HG LYS 18 7.631 4.826 -7.397 123 HD2 LYS 18 2HD LYS 18 10.066 5.081 -7.694 124 HD3 LYS 18 1HD LYS 18 10.136 3.409 -8.265 125 HE2 LYS 18 2HE LYS 18 10.029 4.952 -10.151 126 HE3 LYS 18 1HE LYS 18 8.576 3.957 -10.068 127 HZ1 LYS 18 1HZ LYS 18 8.821 6.760 -9.121 128 HZ2 LYS 18 2HZ LYS 18 7.412 5.851 -9.012 129 HZ3 LYS 18 3HZ LYS 18 8.037 6.275 -10.520 130 H ALA 19 H ALA 19 7.822 4.570 -2.980 131 HA ALA 19 HA ALA 19 9.027 2.500 -1.481 132 HB1 ALA 19 1HB ALA 19 7.587 4.963 -0.465 133 HB2 ALA 19 2HB ALA 19 9.290 4.895 -0.909 134 HB3 ALA 19 3HB ALA 19 8.695 3.957 0.461 135 H CYS 20 H CYS 20 5.828 3.821 -1.602 136 HA CYS 20 HA CYS 20 4.485 2.341 0.326 137 HB2 CYS 20 2HB CYS 20 3.777 4.385 -1.054 138 HB3 CYS 20 1HB CYS 20 3.397 3.267 -2.343 139 H LYS 21 H LYS 21 4.790 1.744 -3.180 140 HA LYS 21 HA LYS 21 3.484 -0.729 -3.292 141 HB2 LYS 21 2HB LYS 21 3.916 0.700 -5.227 142 HB3 LYS 21 1HB LYS 21 5.638 0.422 -5.062 143 HG2 LYS 21 2HG LYS 21 5.311 -1.937 -5.603 144 HG3 LYS 21 1HG LYS 21 3.571 -1.660 -5.756 145 HD2 LYS 21 2HD LYS 21 3.984 -0.040 -7.530 146 HD3 LYS 21 1HD LYS 21 5.718 -0.315 -7.385 147 HE2 LYS 21 2HE LYS 21 5.391 -2.653 -8.048 148 HE3 LYS 21 1HE LYS 21 3.659 -2.370 -8.170 149 HZ1 LYS 21 1HZ LYS 21 5.701 -0.956 -9.795 150 HZ2 LYS 21 2HZ LYS 21 4.015 -0.837 -9.951 151 HZ3 LYS 21 3HZ LYS 21 4.803 -2.284 -10.303 152 H SER 22 H SER 22 6.926 0.062 -2.892 153 HA SER 22 HA SER 22 7.964 -2.523 -3.029 154 HB2 SER 22 2HB SER 22 9.295 -0.407 -3.171 155 HB3 SER 22 1HB SER 22 9.039 -0.168 -1.449 156 HG SER 22 HG SER 22 10.399 -1.696 -0.988 157 H VAL 23 H VAL 23 6.889 -0.613 -0.229 158 HA VAL 23 HA VAL 23 7.548 -2.585 1.690 159 HB VAL 23 HB VAL 23 5.614 -0.251 1.901 160 HG11 VAL 23 1HG1 VAL 23 6.861 -1.926 4.084 161 HG12 VAL 23 2HG1 VAL 23 5.159 -1.926 3.617 162 HG13 VAL 23 3HG1 VAL 23 5.877 -0.481 4.326 163 HG21 VAL 23 1HG2 VAL 23 8.487 -0.538 2.743 164 HG22 VAL 23 2HG2 VAL 23 7.463 0.865 3.050 165 HG23 VAL 23 3HG2 VAL 23 7.887 0.426 1.395 166 H CYS 24 H CYS 24 4.552 -1.794 -0.022 167 HA CYS 24 HA CYS 24 2.925 -3.648 1.238 168 HB2 CYS 24 2HB CYS 24 2.835 -2.442 -1.497 169 HB3 CYS 24 1HB CYS 24 1.668 -3.674 -1.012 170 H LYS 25 H LYS 25 5.189 -4.158 -1.401 171 HA LYS 25 HA LYS 25 4.383 -6.877 -1.686 172 HB2 LYS 25 2HB LYS 25 6.729 -5.355 -2.763 173 HB3 LYS 25 1HB LYS 25 6.562 -7.093 -2.985 174 HG2 LYS 25 2HG LYS 25 4.394 -6.702 -4.076 175 HG3 LYS 25 1HG LYS 25 4.680 -4.965 -3.939 176 HD2 LYS 25 2HD LYS 25 6.596 -5.093 -5.332 177 HD3 LYS 25 1HD LYS 25 6.583 -6.856 -5.297 178 HE2 LYS 25 2HE LYS 25 4.458 -5.103 -6.517 179 HE3 LYS 25 1HE LYS 25 5.713 -5.965 -7.407 180 HZ1 LYS 25 1HZ LYS 25 3.696 -7.248 -7.458 181 HZ2 LYS 25 2HZ LYS 25 3.527 -7.194 -5.800 182 HZ3 LYS 25 3HZ LYS 25 4.797 -8.055 -6.491 183 H GLU 26 H GLU 26 6.359 -5.300 0.569 184 HA GLU 26 HA GLU 26 7.875 -7.665 1.230 185 HB2 GLU 26 2HB GLU 26 7.494 -5.096 2.779 186 HB3 GLU 26 1HB GLU 26 8.579 -6.396 3.237 187 HG2 GLU 26 2HG GLU 26 9.797 -6.036 1.104 188 HG3 GLU 26 1HG GLU 26 8.771 -4.628 0.822 189 H HIS 27 H HIS 27 5.048 -5.966 2.321 190 HA HIS 27 HA HIS 27 4.579 -7.792 4.486 191 HB2 HIS 27 2HB HIS 27 2.829 -5.638 3.286 192 HB3 HIS 27 1HB HIS 27 2.288 -6.680 4.592 193 HD1 HIS 27 1HD HIS 27 2.828 -5.870 6.932 194 HD2 HIS 27 2HD HIS 27 5.093 -4.022 3.994 195 HE1 HIS 27 1HE HIS 27 4.128 -4.074 8.112 196 H TYR 28 H TYR 28 3.132 -7.294 1.269 197 HA TYR 28 HA TYR 28 2.023 -9.996 1.488 198 HB2 TYR 28 2HB TYR 28 0.634 -7.681 0.127 199 HB3 TYR 28 1HB TYR 28 -0.016 -9.280 0.448 200 HD1 TYR 28 1HD TYR 28 -0.588 -9.908 2.834 201 HD2 TYR 28 2HD TYR 28 0.506 -5.950 1.712 202 HE1 TYR 28 1HE TYR 28 -1.527 -9.059 4.930 203 HE2 TYR 28 2HE TYR 28 -0.409 -5.085 3.794 204 HH TYR 28 HH TYR 28 -1.170 -7.003 6.415 205 H HIS 29 H HIS 29 2.962 -11.168 -0.106 206 HA HIS 29 HA HIS 29 4.184 -9.850 -2.359 207 HB2 HIS 29 2HB HIS 29 3.967 -12.769 -1.605 208 HB3 HIS 29 1HB HIS 29 4.686 -12.244 -3.122 209 HD1 HIS 29 1HD HIS 29 7.086 -11.401 -3.036 210 HD2 HIS 29 2HD HIS 29 5.436 -12.040 0.722 211 HE1 HIS 29 1HE HIS 29 8.992 -11.180 -1.393 212 H HIS 30 H HIS 30 1.171 -10.510 -1.694 213 HA HIS 30 HA HIS 30 0.283 -11.291 -4.368 214 HB2 HIS 30 2HB HIS 30 -1.283 -10.821 -1.816 215 HB3 HIS 30 1HB HIS 30 -1.965 -11.387 -3.334 216 HD1 HIS 30 1HD HIS 30 -1.972 -13.859 -3.682 217 HD2 HIS 30 2HD HIS 30 0.540 -12.693 -0.596 218 HE1 HIS 30 1HE HIS 30 -1.167 -16.012 -2.538 219 H ALA 31 H ALA 31 1.198 -8.542 -2.849 220 HA ALA 31 HA ALA 31 -0.950 -6.861 -3.908 221 HB1 ALA 31 1HB ALA 31 1.362 -6.148 -2.099 222 HB2 ALA 31 2HB ALA 31 -0.281 -6.483 -1.562 223 HB3 ALA 31 3HB ALA 31 0.046 -5.074 -2.572 224 H CYS 32 H CYS 32 -0.644 -5.823 -5.768 225 HA CYS 32 HA CYS 32 2.136 -5.530 -6.716 226 HB2 CYS 32 2HB CYS 32 1.318 -5.415 -8.966 227 HB3 CYS 32 1HB CYS 32 0.489 -6.771 -8.216 228 H LYS 33 H LYS 33 -0.575 -3.889 -5.528 229 HA LYS 33 HA LYS 33 0.378 -1.324 -6.569 230 HB2 LYS 33 2HB LYS 33 -1.683 -2.042 -7.648 231 HB3 LYS 33 1HB LYS 33 -2.439 -2.293 -6.094 232 HG2 LYS 33 2HG LYS 33 -2.307 0.124 -5.660 233 HG3 LYS 33 1HG LYS 33 -1.549 0.341 -7.240 234 HD2 LYS 33 2HD LYS 33 -3.527 -0.609 -8.320 235 HD3 LYS 33 1HD LYS 33 -4.295 -0.779 -6.742 236 HE2 LYS 33 2HE LYS 33 -5.073 1.236 -7.898 237 HE3 LYS 33 1HE LYS 33 -4.204 1.627 -6.420 238 HZ1 LYS 33 1HZ LYS 33 -3.632 3.019 -8.394 239 HZ2 LYS 33 2HZ LYS 33 -2.873 1.680 -9.085 240 HZ3 LYS 33 3HZ LYS 33 -2.340 2.317 -7.614 241 H GLY 34 H GLY 34 0.647 0.238 -5.102 242 HA2 GLY 34 2HA GLY 34 -0.421 -0.120 -2.409 243 HA3 GLY 34 1HA GLY 34 1.306 0.181 -2.627 244 H GLU 35 H GLU 35 -1.422 1.691 -1.853 245 HA GLU 35 HA GLU 35 -0.573 4.174 -3.174 246 HB2 GLU 35 2HB GLU 35 -3.420 3.422 -2.529 247 HB3 GLU 35 1HB GLU 35 -2.880 4.929 -3.230 248 HG2 GLU 35 2HG GLU 35 -2.690 2.222 -4.522 249 HG3 GLU 35 1HG GLU 35 -3.846 3.493 -4.919 250 H CYS 36 H CYS 36 -0.276 5.846 -1.888 251 HA CYS 36 HA CYS 36 -0.380 5.605 0.951 252 HB2 CYS 36 2HB CYS 36 -0.059 8.060 -0.761 253 HB3 CYS 36 1HB CYS 36 0.255 7.956 0.960 254 H GLU 37 H GLU 37 -1.964 6.211 2.288 255 HA GLU 37 HA GLU 37 -4.101 7.822 1.181 256 HB2 GLU 37 2HB GLU 37 -4.345 5.296 2.760 257 HB3 GLU 37 1HB GLU 37 -5.620 6.507 2.800 258 HG2 GLU 37 2HG GLU 37 -4.557 5.257 0.278 259 HG3 GLU 37 1HG GLU 37 -5.991 4.698 1.141 260 H TYR 38 H TYR 38 -4.002 9.633 2.056 261 HA TYR 38 HA TYR 38 -3.039 10.069 4.718 262 HB2 TYR 38 2HB TYR 38 -4.220 11.875 2.602 263 HB3 TYR 38 1HB TYR 38 -3.839 12.454 4.216 264 HD1 TYR 38 1HD TYR 38 -1.574 12.823 4.894 265 HD2 TYR 38 2HD TYR 38 -2.409 11.205 1.052 266 HE1 TYR 38 1HE TYR 38 0.742 13.232 4.235 267 HE2 TYR 38 2HE TYR 38 -0.090 11.608 0.372 268 HH TYR 38 HH TYR 38 1.787 13.036 1.011 269 H HIS 39 H HIS 39 -4.278 9.461 6.331 270 HA HIS 39 HA HIS 39 -7.145 9.970 6.086 271 HB2 HIS 39 2HB HIS 39 -6.520 7.545 6.086 272 HB3 HIS 39 1HB HIS 39 -5.776 7.783 7.659 273 HD1 HIS 39 1HD HIS 39 -7.272 7.425 9.643 274 HD2 HIS 39 2HD HIS 39 -9.369 7.998 6.108 275 HE1 HIS 39 1HE HIS 39 -9.688 7.004 10.199 276 H GLY 40 H GLY 40 -7.218 11.897 7.042 277 HA2 GLY 40 2HA GLY 40 -7.525 13.272 8.856 278 HA3 GLY 40 1HA GLY 40 -6.960 11.970 9.901 279 H ARG 41 H ARG 41 -4.825 11.745 10.282 280 HA ARG 41 HA ARG 41 -3.077 13.920 9.363 281 HB2 ARG 41 2HB ARG 41 -3.741 14.343 11.684 282 HB3 ARG 41 1HB ARG 41 -3.238 12.729 12.146 283 HG2 ARG 41 2HG ARG 41 -1.653 14.455 12.872 284 HG3 ARG 41 1HG ARG 41 -0.918 13.310 11.753 285 HD2 ARG 41 2HD ARG 41 -0.252 15.622 11.268 286 HD3 ARG 41 1HD ARG 41 -1.147 14.908 9.934 287 HE ARG 41 HE ARG 41 -2.855 16.365 11.683 288 HH11 ARG 41 1HH1 ARG 41 -0.479 16.840 9.102 289 HH12 ARG 41 2HH1 ARG 41 -1.153 18.313 8.584 290 HH21 ARG 41 1HH2 ARG 41 -3.728 18.356 10.984 291 HH22 ARG 41 2HH2 ARG 41 -3.010 19.225 9.704 292 H GLU 42 H GLU 42 -3.599 10.571 9.703 293 HA GLU 42 HA GLU 42 -0.742 10.017 9.534 294 HB2 GLU 42 2HB GLU 42 -3.037 8.226 10.277 295 HB3 GLU 42 1HB GLU 42 -1.372 7.687 10.102 296 HG2 GLU 42 2HG GLU 42 -2.443 9.665 12.089 297 HG3 GLU 42 1HG GLU 42 -1.869 8.028 12.415 298 H VAL 43 H VAL 43 0.087 9.512 7.646 299 HA VAL 43 HA VAL 43 -1.716 8.454 5.627 300 HB VAL 43 HB VAL 43 -0.404 10.408 4.862 301 HG11 VAL 43 1HG1 VAL 43 1.588 10.152 6.243 302 HG12 VAL 43 2HG1 VAL 43 2.002 10.256 4.519 303 HG13 VAL 43 3HG1 VAL 43 1.998 8.690 5.333 304 HG21 VAL 43 1HG2 VAL 43 -1.042 8.752 3.210 305 HG22 VAL 43 2HG2 VAL 43 0.433 7.839 3.527 306 HG23 VAL 43 3HG2 VAL 43 0.529 9.448 2.808 307 H HIS 44 H HIS 44 -1.724 6.435 5.204 308 HA HIS 44 HA HIS 44 0.656 4.851 5.782 309 HB2 HIS 44 2HB HIS 44 -2.209 4.135 6.423 310 HB3 HIS 44 1HB HIS 44 -0.954 2.919 6.271 311 HD1 HIS 44 1HD HIS 44 -0.180 2.195 8.576 312 HD2 HIS 44 2HD HIS 44 -1.216 6.218 8.429 313 HE1 HIS 44 1HE HIS 44 0.241 3.097 10.873 314 H CYS 45 H CYS 45 0.667 2.810 4.530 315 HA CYS 45 HA CYS 45 -0.113 3.489 1.813 316 HB2 CYS 45 2HB CYS 45 2.253 2.981 2.347 317 HB3 CYS 45 1HB CYS 45 1.764 1.385 2.892 318 H HIS 46 H HIS 46 -1.850 2.509 0.985 319 HA HIS 46 HA HIS 46 -2.882 0.161 2.318 320 HB2 HIS 46 2HB HIS 46 -4.096 2.085 0.325 321 HB3 HIS 46 1HB HIS 46 -4.884 0.582 0.782 322 HD1 HIS 46 1HD HIS 46 -6.841 2.238 1.702 323 HD2 HIS 46 2HD HIS 46 -3.225 2.305 3.734 324 HE1 HIS 46 1HE HIS 46 -7.313 3.391 3.886 325 H CYS 47 H CYS 47 -2.471 -1.683 1.594 326 HA CYS 47 HA CYS 47 -1.124 -2.026 -0.954 327 HB2 CYS 47 2HB CYS 47 -1.661 -3.988 1.270 328 HB3 CYS 47 1HB CYS 47 -0.552 -4.209 -0.082 329 H TYR 48 H TYR 48 -2.110 -2.811 -2.699 330 HA TYR 48 HA TYR 48 -4.722 -4.123 -2.357 331 HB2 TYR 48 2HB TYR 48 -3.759 -2.449 -4.681 332 HB3 TYR 48 1HB TYR 48 -5.320 -3.246 -4.571 333 HD1 TYR 48 1HD TYR 48 -3.308 -0.402 -3.583 334 HD2 TYR 48 2HD TYR 48 -7.022 -2.384 -3.003 335 HE1 TYR 48 1HE TYR 48 -4.211 1.610 -2.539 336 HE2 TYR 48 2HE TYR 48 -7.937 -0.369 -1.958 337 HH TYR 48 HH TYR 48 -6.411 2.648 -2.115 338 H GLY 49 H GLY 49 -5.057 -5.987 -3.432 339 HA2 GLY 49 2HA GLY 49 -3.504 -6.877 -5.624 340 HA3 GLY 49 1HA GLY 49 -2.966 -7.641 -4.136 341 H ASP 50 H ASP 50 -3.649 -9.658 -4.782 342 HA ASP 50 HA ASP 50 -6.495 -10.103 -4.412 343 HB2 ASP 50 2HB ASP 50 -6.267 -10.093 -6.817 344 HB3 ASP 50 1HB ASP 50 -4.863 -11.142 -6.733 345 H TYR 51 H TYR 51 -6.772 -11.619 -2.913 346 HA TYR 51 HA TYR 51 -4.460 -13.201 -2.172 347 HB2 TYR 51 2HB TYR 51 -5.648 -13.519 -0.009 348 HB3 TYR 51 1HB TYR 51 -5.318 -11.831 -0.364 349 HD1 TYR 51 1HD TYR 51 -7.935 -14.380 0.042 350 HD2 TYR 51 2HD TYR 51 -7.145 -10.291 -0.830 351 HE1 TYR 51 1HE TYR 51 -10.289 -13.845 0.435 352 HE2 TYR 51 2HE TYR 51 -9.491 -9.749 -0.444 353 HH TYR 51 HH TYR 51 -11.631 -11.875 1.070 354 H HIS 52 H HIS 52 -4.785 -15.352 -1.650 355 HA HIS 52 HA HIS 52 -7.022 -16.592 -3.100 356 HB2 HIS 52 2HB HIS 52 -4.293 -17.813 -2.600 357 HB3 HIS 52 1HB HIS 52 -5.579 -18.484 -3.592 358 HD1 HIS 52 1HD HIS 52 -5.901 -17.341 -5.988 359 HD2 HIS 52 2HD HIS 52 -2.669 -16.025 -3.760 360 HE1 HIS 52 1HE HIS 52 -4.413 -16.103 -7.591 Start of MODEL 8 1 H1 ALA 1 H ALA 1 -2.033 -12.444 -9.926 2 HA ALA 1 HA ALA 1 -3.698 -11.778 -11.404 3 HB1 ALA 1 1HB ALA 1 -5.364 -11.362 -8.923 4 HB2 ALA 1 2HB ALA 1 -5.418 -12.772 -9.980 5 HB3 ALA 1 3HB ALA 1 -5.952 -11.198 -10.573 6 H HIS 2 H HIS 2 -5.143 -9.578 -11.590 7 HA HIS 2 HA HIS 2 -3.255 -7.464 -11.211 8 HB2 HIS 2 2HB HIS 2 -6.115 -7.445 -12.202 9 HB3 HIS 2 1HB HIS 2 -5.082 -6.021 -12.169 10 HD1 HIS 2 1HD HIS 2 -5.707 -9.188 -14.069 11 HD2 HIS 2 2HD HIS 2 -3.112 -5.944 -14.125 12 HE1 HIS 2 1HE HIS 2 -4.477 -9.332 -16.252 13 H CYS 3 H CYS 3 -2.966 -6.517 -9.381 14 HA CYS 3 HA CYS 3 -4.417 -6.899 -7.080 15 HB2 CYS 3 2HB CYS 3 -2.497 -4.714 -7.820 16 HB3 CYS 3 1HB CYS 3 -3.009 -5.109 -6.182 17 H ASP 4 H ASP 4 -6.216 -6.141 -6.418 18 HA ASP 4 HA ASP 4 -7.018 -3.374 -6.833 19 HB2 ASP 4 2HB ASP 4 -7.999 -4.408 -8.801 20 HB3 ASP 4 1HB ASP 4 -8.793 -5.630 -7.804 21 H HIS 5 H HIS 5 -7.593 -6.510 -5.372 22 HA HIS 5 HA HIS 5 -9.529 -5.504 -3.557 23 HB2 HIS 5 2HB HIS 5 -7.994 -8.110 -3.660 24 HB3 HIS 5 1HB HIS 5 -9.170 -7.733 -2.409 25 HD1 HIS 5 1HD HIS 5 -10.701 -9.701 -3.189 26 HD2 HIS 5 2HD HIS 5 -10.046 -6.767 -6.031 27 HE1 HIS 5 1HE HIS 5 -12.350 -10.174 -5.045 28 H PHE 6 H PHE 6 -9.200 -4.469 -1.850 29 HA PHE 6 HA PHE 6 -6.677 -3.647 -0.914 30 HB2 PHE 6 2HB PHE 6 -8.609 -2.252 -0.567 31 HB3 PHE 6 1HB PHE 6 -9.444 -3.531 0.295 32 HD1 PHE 6 1HD PHE 6 -9.226 -3.776 2.589 33 HD2 PHE 6 2HD PHE 6 -6.603 -1.130 0.521 34 HE1 PHE 6 1HE PHE 6 -8.447 -2.876 4.734 35 HE2 PHE 6 2HE PHE 6 -5.828 -0.238 2.664 36 HZ PHE 6 HZ PHE 6 -6.751 -1.107 4.772 37 H LEU 7 H LEU 7 -5.287 -4.746 0.219 38 HA LEU 7 HA LEU 7 -6.145 -7.176 1.583 39 HB2 LEU 7 2HB LEU 7 -3.430 -6.143 0.819 40 HB3 LEU 7 1HB LEU 7 -3.680 -7.643 1.673 41 HG LEU 7 HG LEU 7 -4.593 -6.990 -1.135 42 HD11 LEU 7 1HD1 LEU 7 -2.255 -7.348 -1.067 43 HD12 LEU 7 2HD1 LEU 7 -3.007 -8.792 -1.747 44 HD13 LEU 7 3HD1 LEU 7 -2.441 -8.794 -0.077 45 HD21 LEU 7 1HD2 LEU 7 -4.917 -9.538 0.450 46 HD22 LEU 7 2HD2 LEU 7 -5.268 -9.346 -1.268 47 HD23 LEU 7 3HD2 LEU 7 -6.215 -8.460 -0.076 48 H GLY 8 H GLY 8 -4.041 -4.357 2.191 49 HA2 GLY 8 2HA GLY 8 -4.981 -4.201 4.864 50 HA3 GLY 8 1HA GLY 8 -3.369 -4.896 4.759 51 H GLU 9 H GLU 9 -3.019 -2.948 6.082 52 HA GLU 9 HA GLU 9 -2.652 -0.537 4.434 53 HB2 GLU 9 2HB GLU 9 -3.192 -0.740 7.399 54 HB3 GLU 9 1HB GLU 9 -3.017 0.744 6.469 55 HG2 GLU 9 2HG GLU 9 -5.026 0.300 5.260 56 HG3 GLU 9 1HG GLU 9 -5.135 -1.308 5.976 57 H ALA 10 H ALA 10 -0.633 0.154 4.335 58 HA ALA 10 HA ALA 10 1.301 -0.964 6.238 59 HB1 ALA 10 1HB ALA 10 1.701 -1.686 3.932 60 HB2 ALA 10 2HB ALA 10 3.009 -0.654 4.516 61 HB3 ALA 10 3HB ALA 10 1.794 -0.000 3.417 62 HA PRO 11 HA PRO 11 2.011 3.300 7.345 63 HB2 PRO 11 2HB PRO 11 4.082 2.923 9.044 64 HB3 PRO 11 1HB PRO 11 2.429 2.483 9.484 65 HG2 PRO 11 2HG PRO 11 4.675 0.735 8.610 66 HG3 PRO 11 1HG PRO 11 3.401 0.418 9.798 67 HD2 PRO 11 2HD PRO 11 3.422 -0.519 7.183 68 HD3 PRO 11 1HD PRO 11 1.985 -0.380 8.212 69 H VAL 12 H VAL 12 2.752 4.086 5.344 70 HA VAL 12 HA VAL 12 5.636 3.772 4.867 71 HB VAL 12 HB VAL 12 3.499 4.294 2.779 72 HG11 VAL 12 1HG1 VAL 12 5.631 5.312 2.188 73 HG12 VAL 12 2HG1 VAL 12 5.293 3.931 1.144 74 HG13 VAL 12 3HG1 VAL 12 6.454 3.777 2.462 75 HG21 VAL 12 1HG2 VAL 12 3.375 2.011 3.632 76 HG22 VAL 12 2HG2 VAL 12 5.099 1.800 3.329 77 HG23 VAL 12 3HG2 VAL 12 3.988 2.028 1.977 78 H TYR 13 H TYR 13 6.516 5.552 5.744 79 HA TYR 13 HA TYR 13 5.788 8.062 4.523 80 HB2 TYR 13 2HB TYR 13 4.517 7.844 6.724 81 HB3 TYR 13 1HB TYR 13 6.081 7.817 7.530 82 HD1 TYR 13 1HD TYR 13 7.214 9.847 8.012 83 HD2 TYR 13 2HD TYR 13 3.881 9.876 5.377 84 HE1 TYR 13 1HE TYR 13 7.211 12.303 8.037 85 HE2 TYR 13 2HE TYR 13 3.868 12.312 5.398 86 HH TYR 13 HH TYR 13 4.594 14.103 6.791 87 HA PRO 14 HA PRO 14 6.754 10.153 4.342 88 HB2 PRO 14 2HB PRO 14 8.366 10.838 2.236 89 HB3 PRO 14 1HB PRO 14 8.547 11.485 3.874 90 HG2 PRO 14 2HG PRO 14 10.046 9.260 2.546 91 HG3 PRO 14 1HG PRO 14 10.664 10.578 3.559 92 HD2 PRO 14 2HD PRO 14 10.287 8.097 4.532 93 HD3 PRO 14 1HD PRO 14 10.015 9.545 5.521 94 H CYS 15 H CYS 15 5.463 10.280 2.480 95 HA CYS 15 HA CYS 15 5.004 7.682 1.393 96 HB2 CYS 15 2HB CYS 15 3.061 8.698 2.127 97 HB3 CYS 15 1HB CYS 15 3.421 10.218 1.320 98 H LYS 16 H LYS 16 5.997 7.030 -0.243 99 HA LYS 16 HA LYS 16 5.965 8.674 -2.649 100 HB2 LYS 16 2HB LYS 16 8.142 6.803 -1.712 101 HB3 LYS 16 1HB LYS 16 7.921 7.154 -3.411 102 HG2 LYS 16 2HG LYS 16 9.678 8.503 -2.592 103 HG3 LYS 16 1HG LYS 16 8.302 9.561 -2.886 104 HD2 LYS 16 2HD LYS 16 7.782 9.515 -0.532 105 HD3 LYS 16 1HD LYS 16 9.168 8.464 -0.220 106 HE2 LYS 16 2HE LYS 16 9.263 11.274 -1.343 107 HE3 LYS 16 1HE LYS 16 9.719 10.808 0.292 108 HZ1 LYS 16 1HZ LYS 16 11.086 9.947 -2.211 109 HZ2 LYS 16 2HZ LYS 16 11.509 9.458 -0.663 110 HZ3 LYS 16 3HZ LYS 16 11.661 11.072 -1.098 111 H GLU 17 H GLU 17 5.403 7.596 -4.452 112 HA GLU 17 HA GLU 17 3.616 5.396 -4.090 113 HB2 GLU 17 2HB GLU 17 4.764 6.434 -6.692 114 HB3 GLU 17 1HB GLU 17 3.390 5.366 -6.529 115 HG2 GLU 17 2HG GLU 17 2.582 7.537 -7.059 116 HG3 GLU 17 1HG GLU 17 2.176 7.220 -5.372 117 H LYS 18 H LYS 18 6.803 5.859 -5.402 118 HA LYS 18 HA LYS 18 7.453 3.266 -6.210 119 HB2 LYS 18 2HB LYS 18 9.152 5.472 -5.069 120 HB3 LYS 18 1HB LYS 18 9.834 3.957 -5.626 121 HG2 LYS 18 2HG LYS 18 9.007 4.382 -7.857 122 HG3 LYS 18 1HG LYS 18 8.259 5.886 -7.317 123 HD2 LYS 18 2HD LYS 18 10.391 6.844 -6.809 124 HD3 LYS 18 1HD LYS 18 11.207 5.304 -7.066 125 HE2 LYS 18 2HE LYS 18 9.750 6.887 -9.178 126 HE3 LYS 18 1HE LYS 18 11.498 6.849 -8.952 127 HZ1 LYS 18 1HZ LYS 18 9.797 4.509 -9.626 128 HZ2 LYS 18 2HZ LYS 18 11.461 4.468 -9.420 129 HZ3 LYS 18 3HZ LYS 18 10.793 5.320 -10.700 130 H ALA 19 H ALA 19 7.514 4.774 -3.072 131 HA ALA 19 HA ALA 19 8.764 2.618 -1.725 132 HB1 ALA 19 1HB ALA 19 8.032 3.749 0.330 133 HB2 ALA 19 2HB ALA 19 7.056 4.858 -0.631 134 HB3 ALA 19 3HB ALA 19 8.813 4.871 -0.779 135 H CYS 20 H CYS 20 5.372 3.762 -1.769 136 HA CYS 20 HA CYS 20 4.285 1.660 -0.345 137 HB2 CYS 20 2HB CYS 20 3.191 3.632 -2.247 138 HB3 CYS 20 1HB CYS 20 2.197 2.223 -1.897 139 H LYS 21 H LYS 21 4.719 1.828 -3.865 140 HA LYS 21 HA LYS 21 3.370 -0.592 -4.354 141 HB2 LYS 21 2HB LYS 21 3.828 1.253 -6.012 142 HB3 LYS 21 1HB LYS 21 5.487 0.700 -6.077 143 HG2 LYS 21 2HG LYS 21 4.809 -1.404 -7.036 144 HG3 LYS 21 1HG LYS 21 3.110 -0.996 -6.811 145 HD2 LYS 21 2HD LYS 21 3.335 0.882 -8.353 146 HD3 LYS 21 1HD LYS 21 5.046 0.519 -8.556 147 HE2 LYS 21 2HE LYS 21 3.731 -0.318 -10.433 148 HE3 LYS 21 1HE LYS 21 4.493 -1.627 -9.540 149 HZ1 LYS 21 1HZ LYS 21 2.213 -2.118 -10.167 150 HZ2 LYS 21 2HZ LYS 21 1.635 -0.815 -9.276 151 HZ3 LYS 21 3HZ LYS 21 2.367 -2.126 -8.495 152 H SER 22 H SER 22 6.554 0.073 -3.229 153 HA SER 22 HA SER 22 7.527 -2.606 -3.768 154 HB2 SER 22 2HB SER 22 9.125 -0.706 -3.918 155 HB3 SER 22 1HB SER 22 8.783 -0.294 -2.247 156 HG SER 22 HG SER 22 9.714 -2.208 -1.571 157 H VAL 23 H VAL 23 6.877 -0.544 -0.938 158 HA VAL 23 HA VAL 23 7.429 -2.404 1.042 159 HB VAL 23 HB VAL 23 5.605 0.028 1.164 160 HG11 VAL 23 1HG1 VAL 23 6.791 -1.595 3.409 161 HG12 VAL 23 2HG1 VAL 23 5.075 -1.437 3.019 162 HG13 VAL 23 3HG1 VAL 23 5.983 -0.044 3.601 163 HG21 VAL 23 1HG2 VAL 23 8.479 -0.346 1.989 164 HG22 VAL 23 2HG2 VAL 23 7.525 1.122 2.200 165 HG23 VAL 23 3HG2 VAL 23 7.909 0.547 0.578 166 H CYS 24 H CYS 24 4.367 -1.759 -0.612 167 HA CYS 24 HA CYS 24 2.878 -3.467 1.007 168 HB2 CYS 24 2HB CYS 24 2.416 -2.526 -1.807 169 HB3 CYS 24 1HB CYS 24 1.281 -3.581 -0.968 170 H LYS 25 H LYS 25 5.088 -4.250 -1.591 171 HA LYS 25 HA LYS 25 4.088 -6.953 -1.894 172 HB2 LYS 25 2HB LYS 25 6.748 -5.787 -2.747 173 HB3 LYS 25 1HB LYS 25 6.140 -7.367 -3.189 174 HG2 LYS 25 2HG LYS 25 4.252 -6.173 -4.351 175 HG3 LYS 25 1HG LYS 25 5.166 -4.679 -4.096 176 HD2 LYS 25 2HD LYS 25 7.093 -5.665 -5.255 177 HD3 LYS 25 1HD LYS 25 6.172 -7.143 -5.523 178 HE2 LYS 25 2HE LYS 25 6.062 -5.923 -7.538 179 HE3 LYS 25 1HE LYS 25 4.497 -5.722 -6.759 180 HZ1 LYS 25 1HZ LYS 25 6.719 -3.771 -6.864 181 HZ2 LYS 25 2HZ LYS 25 5.363 -3.519 -5.919 182 HZ3 LYS 25 3HZ LYS 25 5.229 -3.646 -7.612 183 H GLU 26 H GLU 26 6.189 -5.231 0.119 184 HA GLU 26 HA GLU 26 7.746 -7.467 1.020 185 HB2 GLU 26 2HB GLU 26 7.513 -4.613 2.005 186 HB3 GLU 26 1HB GLU 26 8.688 -5.782 2.602 187 HG2 GLU 26 2HG GLU 26 9.773 -5.912 0.493 188 HG3 GLU 26 1HG GLU 26 8.475 -5.021 -0.291 189 H HIS 27 H HIS 27 5.068 -5.517 2.196 190 HA HIS 27 HA HIS 27 4.758 -7.028 4.610 191 HB2 HIS 27 2HB HIS 27 3.013 -5.010 3.221 192 HB3 HIS 27 1HB HIS 27 2.427 -5.898 4.615 193 HD1 HIS 27 1HD HIS 27 3.001 -4.906 6.854 194 HD2 HIS 27 2HD HIS 27 5.301 -3.395 3.770 195 HE1 HIS 27 1HE HIS 27 4.326 -3.014 7.860 196 H TYR 28 H TYR 28 3.105 -6.991 1.460 197 HA TYR 28 HA TYR 28 1.889 -9.551 2.185 198 HB2 TYR 28 2HB TYR 28 0.679 -7.398 0.440 199 HB3 TYR 28 1HB TYR 28 -0.084 -8.909 0.915 200 HD1 TYR 28 1HD TYR 28 -0.910 -9.188 3.232 201 HD2 TYR 28 2HD TYR 28 0.739 -5.507 1.889 202 HE1 TYR 28 1HE TYR 28 -1.868 -8.054 5.172 203 HE2 TYR 28 2HE TYR 28 -0.204 -4.360 3.831 204 HH TYR 28 HH TYR 28 -1.436 -6.031 6.489 205 H HIS 29 H HIS 29 2.718 -11.062 0.898 206 HA HIS 29 HA HIS 29 4.151 -10.386 -1.471 207 HB2 HIS 29 2HB HIS 29 3.339 -13.091 -0.376 208 HB3 HIS 29 1HB HIS 29 4.329 -12.883 -1.817 209 HD1 HIS 29 1HD HIS 29 5.443 -14.359 0.716 210 HD2 HIS 29 2HD HIS 29 6.001 -10.324 -0.131 211 HE1 HIS 29 1HE HIS 29 7.545 -13.679 1.918 212 H HIS 30 H HIS 30 0.908 -10.894 -0.848 213 HA HIS 30 HA HIS 30 0.263 -11.530 -3.615 214 HB2 HIS 30 2HB HIS 30 -1.419 -11.243 -1.144 215 HB3 HIS 30 1HB HIS 30 -2.153 -11.268 -2.737 216 HD1 HIS 30 1HD HIS 30 -3.204 -13.501 -2.928 217 HD2 HIS 30 2HD HIS 30 0.600 -13.703 -1.275 218 HE1 HIS 30 1HE HIS 30 -2.707 -15.972 -2.610 219 H ALA 31 H ALA 31 1.119 -8.759 -2.089 220 HA ALA 31 HA ALA 31 -0.843 -7.099 -3.499 221 HB1 ALA 31 1HB ALA 31 -0.479 -6.582 -1.104 222 HB2 ALA 31 2HB ALA 31 -0.033 -5.248 -2.162 223 HB3 ALA 31 3HB ALA 31 1.219 -6.269 -1.461 224 H CYS 32 H CYS 32 -0.253 -5.760 -5.078 225 HA CYS 32 HA CYS 32 2.616 -5.493 -5.685 226 HB2 CYS 32 2HB CYS 32 2.297 -5.922 -8.041 227 HB3 CYS 32 1HB CYS 32 1.616 -7.267 -7.140 228 H LYS 33 H LYS 33 -0.238 -3.942 -5.061 229 HA LYS 33 HA LYS 33 0.593 -1.496 -6.451 230 HB2 LYS 33 2HB LYS 33 -1.285 -2.643 -7.640 231 HB3 LYS 33 1HB LYS 33 -2.226 -2.578 -6.170 232 HG2 LYS 33 2HG LYS 33 -2.334 -0.163 -6.305 233 HG3 LYS 33 1HG LYS 33 -1.244 -0.166 -7.696 234 HD2 LYS 33 2HD LYS 33 -2.917 -1.587 -8.906 235 HD3 LYS 33 1HD LYS 33 -4.017 -1.353 -7.555 236 HE2 LYS 33 2HE LYS 33 -2.861 0.876 -9.236 237 HE3 LYS 33 1HE LYS 33 -4.432 0.141 -9.511 238 HZ1 LYS 33 1HZ LYS 33 -3.641 1.752 -7.097 239 HZ2 LYS 33 2HZ LYS 33 -5.061 0.886 -7.262 240 HZ3 LYS 33 3HZ LYS 33 -4.727 2.129 -8.318 241 H GLY 34 H GLY 34 0.679 0.202 -5.065 242 HA2 GLY 34 2HA GLY 34 -0.841 0.062 -2.598 243 HA3 GLY 34 1HA GLY 34 0.914 0.070 -2.450 244 H GLU 35 H GLU 35 -1.354 2.012 -1.859 245 HA GLU 35 HA GLU 35 0.122 4.331 -2.734 246 HB2 GLU 35 2HB GLU 35 -1.957 5.431 -3.664 247 HB3 GLU 35 1HB GLU 35 -1.244 4.158 -4.644 248 HG2 GLU 35 2HG GLU 35 -2.910 2.594 -3.644 249 HG3 GLU 35 1HG GLU 35 -3.713 4.003 -2.944 250 H CYS 36 H CYS 36 -0.265 6.191 -1.563 251 HA CYS 36 HA CYS 36 -0.999 5.637 1.144 252 HB2 CYS 36 2HB CYS 36 -0.193 8.241 -0.078 253 HB3 CYS 36 1HB CYS 36 -0.162 7.803 1.624 254 H GLU 37 H GLU 37 -2.497 6.601 2.368 255 HA GLU 37 HA GLU 37 -4.347 8.493 1.210 256 HB2 GLU 37 2HB GLU 37 -4.908 6.042 2.857 257 HB3 GLU 37 1HB GLU 37 -6.031 7.394 2.809 258 HG2 GLU 37 2HG GLU 37 -5.074 5.943 0.360 259 HG3 GLU 37 1HG GLU 37 -6.546 5.523 1.236 260 H TYR 38 H TYR 38 -3.795 10.301 2.173 261 HA TYR 38 HA TYR 38 -2.799 10.317 4.881 262 HB2 TYR 38 2HB TYR 38 -3.095 12.449 2.794 263 HB3 TYR 38 1HB TYR 38 -2.833 12.888 4.475 264 HD1 TYR 38 1HD TYR 38 -0.738 12.198 5.590 265 HD2 TYR 38 2HD TYR 38 -1.309 11.688 1.405 266 HE1 TYR 38 1HE TYR 38 1.673 11.989 5.304 267 HE2 TYR 38 2HE TYR 38 1.115 11.467 1.103 268 HH TYR 38 HH TYR 38 3.184 12.232 2.355 269 H HIS 39 H HIS 39 -4.237 9.973 6.326 270 HA HIS 39 HA HIS 39 -6.284 11.913 6.681 271 HB2 HIS 39 2HB HIS 39 -8.036 10.099 7.156 272 HB3 HIS 39 1HB HIS 39 -7.682 10.425 5.470 273 HD1 HIS 39 1HD HIS 39 -7.634 8.275 4.151 274 HD2 HIS 39 2HD HIS 39 -6.348 7.750 8.057 275 HE1 HIS 39 1HE HIS 39 -7.166 5.827 4.392 276 H GLY 40 H GLY 40 -5.923 12.623 8.584 277 HA2 GLY 40 2HA GLY 40 -6.011 12.423 10.945 278 HA3 GLY 40 1HA GLY 40 -5.565 10.724 10.792 279 H ARG 41 H ARG 41 -3.841 11.079 12.342 280 HA ARG 41 HA ARG 41 -1.747 12.927 11.623 281 HB2 ARG 41 2HB ARG 41 -2.219 12.297 14.013 282 HB3 ARG 41 1HB ARG 41 -1.647 10.673 13.649 283 HG2 ARG 41 2HG ARG 41 0.514 11.821 12.868 284 HG3 ARG 41 1HG ARG 41 -0.085 13.228 13.740 285 HD2 ARG 41 2HD ARG 41 0.403 10.491 14.900 286 HD3 ARG 41 1HD ARG 41 1.456 11.884 15.082 287 HE ARG 41 HE ARG 41 -1.039 12.608 16.038 288 HH11 ARG 41 1HH1 ARG 41 1.552 10.307 16.819 289 HH12 ARG 41 2HH1 ARG 41 1.215 10.279 18.489 290 HH21 ARG 41 1HH2 ARG 41 -1.507 12.529 18.396 291 HH22 ARG 41 2HH2 ARG 41 -0.534 11.530 19.383 292 H GLU 42 H GLU 42 -2.440 9.518 11.342 293 HA GLU 42 HA GLU 42 0.237 8.928 10.384 294 HB2 GLU 42 2HB GLU 42 -2.103 7.070 10.792 295 HB3 GLU 42 1HB GLU 42 -0.437 6.610 10.508 296 HG2 GLU 42 2HG GLU 42 -1.577 7.933 12.956 297 HG3 GLU 42 1HG GLU 42 -0.953 6.294 12.818 298 H VAL 43 H VAL 43 0.549 7.907 8.372 299 HA VAL 43 HA VAL 43 -1.586 8.441 6.459 300 HB VAL 43 HB VAL 43 0.543 9.535 5.862 301 HG11 VAL 43 1HG1 VAL 43 2.512 8.237 5.223 302 HG12 VAL 43 2HG1 VAL 43 1.720 6.774 5.806 303 HG13 VAL 43 3HG1 VAL 43 2.127 8.067 6.940 304 HG21 VAL 43 1HG2 VAL 43 0.815 8.673 3.579 305 HG22 VAL 43 2HG2 VAL 43 -0.881 8.819 4.035 306 HG23 VAL 43 3HG2 VAL 43 -0.105 7.235 4.025 307 H HIS 44 H HIS 44 -2.571 6.812 5.438 308 HA HIS 44 HA HIS 44 -1.645 4.130 6.166 309 HB2 HIS 44 2HB HIS 44 -4.386 5.138 5.455 310 HB3 HIS 44 1HB HIS 44 -4.003 3.437 5.624 311 HD1 HIS 44 1HD HIS 44 -4.998 2.655 7.785 312 HD2 HIS 44 2HD HIS 44 -3.320 6.445 8.140 313 HE1 HIS 44 1HE HIS 44 -5.159 3.250 10.206 314 H CYS 45 H CYS 45 -0.673 3.137 4.621 315 HA CYS 45 HA CYS 45 -1.283 3.884 1.879 316 HB2 CYS 45 2HB CYS 45 1.108 3.783 2.499 317 HB3 CYS 45 1HB CYS 45 0.912 2.097 2.969 318 H HIS 46 H HIS 46 -2.620 2.776 0.733 319 HA HIS 46 HA HIS 46 -3.721 0.359 1.824 320 HB2 HIS 46 2HB HIS 46 -4.498 2.110 -0.510 321 HB3 HIS 46 1HB HIS 46 -5.296 0.586 -0.152 322 HD1 HIS 46 1HD HIS 46 -7.488 2.120 0.149 323 HD2 HIS 46 2HD HIS 46 -4.481 2.586 2.964 324 HE1 HIS 46 1HE HIS 46 -8.547 3.360 2.085 325 H CYS 47 H CYS 47 -2.940 -1.439 1.360 326 HA CYS 47 HA CYS 47 -1.360 -1.821 -1.056 327 HB2 CYS 47 2HB CYS 47 -1.734 -3.627 1.342 328 HB3 CYS 47 1HB CYS 47 -0.631 -3.898 0.005 329 H TYR 48 H TYR 48 -2.318 -2.600 -2.755 330 HA TYR 48 HA TYR 48 -4.783 -4.147 -2.446 331 HB2 TYR 48 2HB TYR 48 -3.712 -2.669 -4.856 332 HB3 TYR 48 1HB TYR 48 -5.231 -3.549 -4.787 333 HD1 TYR 48 1HD TYR 48 -3.550 -0.433 -4.154 334 HD2 TYR 48 2HD TYR 48 -7.046 -2.687 -3.261 335 HE1 TYR 48 1HE TYR 48 -4.692 1.619 -3.417 336 HE2 TYR 48 2HE TYR 48 -8.184 -0.653 -2.527 337 HH TYR 48 HH TYR 48 -7.034 2.441 -3.164 338 H GLY 49 H GLY 49 -4.968 -6.086 -3.411 339 HA2 GLY 49 2HA GLY 49 -3.000 -7.110 -5.222 340 HA3 GLY 49 1HA GLY 49 -2.950 -7.849 -3.624 341 H ASP 50 H ASP 50 -3.647 -9.843 -4.356 342 HA ASP 50 HA ASP 50 -6.513 -9.953 -4.619 343 HB2 ASP 50 2HB ASP 50 -6.445 -11.639 -6.335 344 HB3 ASP 50 1HB ASP 50 -5.576 -10.235 -6.933 345 H TYR 51 H TYR 51 -7.350 -11.521 -3.363 346 HA TYR 51 HA TYR 51 -5.510 -13.434 -2.158 347 HB2 TYR 51 2HB TYR 51 -5.749 -11.478 -0.660 348 HB3 TYR 51 1HB TYR 51 -7.490 -11.679 -0.687 349 HD1 TYR 51 1HD TYR 51 -4.327 -13.119 0.481 350 HD2 TYR 51 2HD TYR 51 -8.549 -13.286 0.723 351 HE1 TYR 51 1HE TYR 51 -4.150 -14.533 2.472 352 HE2 TYR 51 2HE TYR 51 -8.402 -14.698 2.702 353 HH TYR 51 HH TYR 51 -6.804 -16.219 3.743 354 H HIS 52 H HIS 52 -6.355 -15.339 -2.651 355 HA HIS 52 HA HIS 52 -9.279 -15.580 -2.663 356 HB2 HIS 52 2HB HIS 52 -7.301 -17.066 -4.412 357 HB3 HIS 52 1HB HIS 52 -9.050 -17.265 -4.428 358 HD1 HIS 52 1HD HIS 52 -6.332 -15.218 -5.825 359 HD2 HIS 52 2HD HIS 52 -10.451 -14.989 -5.475 360 HE1 HIS 52 1HE HIS 52 -7.062 -13.499 -7.520 Start of MODEL 9 1 H1 ALA 1 H ALA 1 -4.436 -10.824 -8.851 2 HA ALA 1 HA ALA 1 -3.059 -10.031 -11.362 3 HB1 ALA 1 1HB ALA 1 -4.369 -12.111 -11.618 4 HB2 ALA 1 2HB ALA 1 -4.993 -10.790 -12.604 5 HB3 ALA 1 3HB ALA 1 -5.817 -11.237 -11.114 6 H HIS 2 H HIS 2 -6.275 -9.608 -9.818 7 HA HIS 2 HA HIS 2 -6.284 -6.932 -10.868 8 HB2 HIS 2 2HB HIS 2 -8.651 -6.856 -9.913 9 HB3 HIS 2 1HB HIS 2 -8.380 -7.993 -11.222 10 HD1 HIS 2 1HD HIS 2 -8.937 -7.936 -7.432 11 HD2 HIS 2 2HD HIS 2 -8.948 -10.586 -10.651 12 HE1 HIS 2 1HE HIS 2 -9.796 -10.116 -6.549 13 H CYS 3 H CYS 3 -6.005 -5.172 -9.787 14 HA CYS 3 HA CYS 3 -5.265 -5.417 -6.975 15 HB2 CYS 3 2HB CYS 3 -4.837 -3.127 -8.878 16 HB3 CYS 3 1HB CYS 3 -4.099 -3.347 -7.293 17 H ASP 4 H ASP 4 -7.490 -5.483 -6.311 18 HA ASP 4 HA ASP 4 -8.781 -2.860 -6.503 19 HB2 ASP 4 2HB ASP 4 -10.981 -3.958 -6.410 20 HB3 ASP 4 1HB ASP 4 -10.054 -4.526 -7.787 21 H HIS 5 H HIS 5 -8.522 -5.721 -4.433 22 HA HIS 5 HA HIS 5 -9.481 -4.053 -2.296 23 HB2 HIS 5 2HB HIS 5 -9.352 -7.005 -2.564 24 HB3 HIS 5 1HB HIS 5 -9.424 -6.290 -0.958 25 HD1 HIS 5 1HD HIS 5 -11.628 -7.493 -3.516 26 HD2 HIS 5 2HD HIS 5 -11.658 -4.308 -0.860 27 HE1 HIS 5 1HE HIS 5 -14.021 -6.748 -3.363 28 H PHE 6 H PHE 6 -8.713 -3.950 -0.318 29 HA PHE 6 HA PHE 6 -5.895 -3.382 -0.232 30 HB2 PHE 6 2HB PHE 6 -8.062 -3.072 1.876 31 HB3 PHE 6 1HB PHE 6 -6.445 -2.403 1.950 32 HD1 PHE 6 1HD PHE 6 -9.611 -2.245 -0.043 33 HD2 PHE 6 2HD PHE 6 -6.058 -0.248 1.189 34 HE1 PHE 6 1HE PHE 6 -10.436 -0.167 -1.048 35 HE2 PHE 6 2HE PHE 6 -6.880 1.832 0.174 36 HZ PHE 6 HZ PHE 6 -9.073 1.875 -0.946 37 H LEU 7 H LEU 7 -4.595 -4.981 0.306 38 HA LEU 7 HA LEU 7 -5.462 -7.324 1.769 39 HB2 LEU 7 2HB LEU 7 -2.701 -6.405 0.993 40 HB3 LEU 7 1HB LEU 7 -3.102 -7.984 1.633 41 HG LEU 7 HG LEU 7 -4.056 -6.890 -1.008 42 HD11 LEU 7 1HD1 LEU 7 -2.526 -8.545 -1.944 43 HD12 LEU 7 2HD1 LEU 7 -1.957 -8.919 -0.315 44 HD13 LEU 7 3HD1 LEU 7 -1.689 -7.316 -1.000 45 HD21 LEU 7 1HD2 LEU 7 -4.803 -9.185 -1.401 46 HD22 LEU 7 2HD2 LEU 7 -5.635 -8.461 -0.029 47 HD23 LEU 7 3HD2 LEU 7 -4.335 -9.621 0.242 48 H GLY 8 H GLY 8 -3.841 -4.343 2.360 49 HA2 GLY 8 2HA GLY 8 -4.409 -4.101 4.976 50 HA3 GLY 8 1HA GLY 8 -2.857 -4.946 4.927 51 H GLU 9 H GLU 9 -2.619 -2.660 6.039 52 HA GLU 9 HA GLU 9 -1.850 -0.713 3.996 53 HB2 GLU 9 2HB GLU 9 -1.637 0.868 5.853 54 HB3 GLU 9 1HB GLU 9 -3.220 0.104 5.905 55 HG2 GLU 9 2HG GLU 9 -2.488 -1.375 7.657 56 HG3 GLU 9 1HG GLU 9 -0.857 -0.713 7.572 57 H ALA 10 H ALA 10 0.282 0.198 4.169 58 HA ALA 10 HA ALA 10 2.148 -1.510 5.612 59 HB1 ALA 10 1HB ALA 10 3.821 -1.087 3.899 60 HB2 ALA 10 2HB ALA 10 2.638 -0.187 2.936 61 HB3 ALA 10 3HB ALA 10 2.420 -1.919 3.239 62 HA PRO 11 HA PRO 11 2.893 2.276 7.667 63 HB2 PRO 11 2HB PRO 11 4.795 1.433 9.359 64 HB3 PRO 11 1HB PRO 11 3.104 0.933 9.507 65 HG2 PRO 11 2HG PRO 11 5.400 -0.554 8.276 66 HG3 PRO 11 1HG PRO 11 4.145 -1.164 9.379 67 HD2 PRO 11 2HD PRO 11 4.091 -1.503 6.687 68 HD3 PRO 11 1HD PRO 11 2.623 -1.389 7.677 69 H VAL 12 H VAL 12 3.778 3.554 5.987 70 HA VAL 12 HA VAL 12 6.609 3.956 6.330 71 HB VAL 12 HB VAL 12 6.725 4.655 3.895 72 HG11 VAL 12 1HG1 VAL 12 7.110 2.363 3.043 73 HG12 VAL 12 2HG1 VAL 12 6.288 1.724 4.469 74 HG13 VAL 12 3HG1 VAL 12 7.801 2.607 4.648 75 HG21 VAL 12 1HG2 VAL 12 4.212 3.005 3.676 76 HG22 VAL 12 2HG2 VAL 12 5.167 3.579 2.310 77 HG23 VAL 12 3HG2 VAL 12 4.358 4.736 3.369 78 H TYR 13 H TYR 13 6.852 5.906 7.135 79 HA TYR 13 HA TYR 13 5.493 8.124 5.933 80 HB2 TYR 13 2HB TYR 13 3.959 7.233 7.794 81 HB3 TYR 13 1HB TYR 13 5.222 7.708 8.921 82 HD1 TYR 13 1HD TYR 13 2.467 8.832 6.853 83 HD2 TYR 13 2HD TYR 13 5.772 10.136 9.189 84 HE1 TYR 13 1HE TYR 13 1.515 11.104 6.937 85 HE2 TYR 13 2HE TYR 13 4.832 12.396 9.269 86 HH TYR 13 HH TYR 13 3.270 13.790 7.937 87 HA PRO 14 HA PRO 14 5.815 10.295 5.804 88 HB2 PRO 14 2HB PRO 14 7.562 11.527 4.094 89 HB3 PRO 14 1HB PRO 14 7.125 12.154 5.694 90 HG2 PRO 14 2HG PRO 14 9.531 10.579 4.870 91 HG3 PRO 14 1HG PRO 14 9.430 12.006 5.921 92 HD2 PRO 14 2HD PRO 14 9.651 9.501 6.906 93 HD3 PRO 14 1HD PRO 14 8.733 10.770 7.741 94 H CYS 15 H CYS 15 4.816 9.587 4.110 95 HA CYS 15 HA CYS 15 5.673 7.142 2.846 96 HB2 CYS 15 2HB CYS 15 3.418 7.411 3.779 97 HB3 CYS 15 1HB CYS 15 3.140 8.766 2.704 98 H LYS 16 H LYS 16 6.182 6.818 0.798 99 HA LYS 16 HA LYS 16 5.895 8.943 -1.174 100 HB2 LYS 16 2HB LYS 16 8.307 7.229 -0.622 101 HB3 LYS 16 1HB LYS 16 8.037 7.990 -2.178 102 HG2 LYS 16 2HG LYS 16 8.326 9.410 0.447 103 HG3 LYS 16 1HG LYS 16 9.569 9.265 -0.809 104 HD2 LYS 16 2HD LYS 16 7.976 10.390 -2.380 105 HD3 LYS 16 1HD LYS 16 6.916 10.658 -0.994 106 HE2 LYS 16 2HE LYS 16 8.225 12.652 -1.418 107 HE3 LYS 16 1HE LYS 16 8.685 11.907 0.109 108 HZ1 LYS 16 1HZ LYS 16 10.656 10.996 -0.913 109 HZ2 LYS 16 2HZ LYS 16 10.610 12.639 -1.262 110 HZ3 LYS 16 3HZ LYS 16 10.153 11.521 -2.428 111 H GLU 17 H GLU 17 5.623 8.166 -3.280 112 HA GLU 17 HA GLU 17 3.916 5.938 -3.381 113 HB2 GLU 17 2HB GLU 17 3.912 6.245 -5.868 114 HB3 GLU 17 1HB GLU 17 3.449 7.638 -4.907 115 HG2 GLU 17 2HG GLU 17 5.549 8.695 -5.306 116 HG3 GLU 17 1HG GLU 17 6.190 7.242 -6.071 117 H LYS 18 H LYS 18 7.221 6.173 -4.746 118 HA LYS 18 HA LYS 18 7.159 3.500 -5.686 119 HB2 LYS 18 2HB LYS 18 9.436 5.400 -5.192 120 HB3 LYS 18 1HB LYS 18 9.763 3.706 -5.483 121 HG2 LYS 18 2HG LYS 18 10.036 4.885 -7.527 122 HG3 LYS 18 1HG LYS 18 8.589 3.901 -7.659 123 HD2 LYS 18 2HD LYS 18 7.227 5.888 -7.242 124 HD3 LYS 18 1HD LYS 18 8.697 6.867 -7.126 125 HE2 LYS 18 2HE LYS 18 9.286 6.176 -9.429 126 HE3 LYS 18 1HE LYS 18 7.761 5.301 -9.534 127 HZ1 LYS 18 1HZ LYS 18 7.489 7.397 -10.575 128 HZ2 LYS 18 2HZ LYS 18 8.181 8.210 -9.297 129 HZ3 LYS 18 3HZ LYS 18 6.655 7.505 -9.100 130 H ALA 19 H ALA 19 8.268 4.916 -2.693 131 HA ALA 19 HA ALA 19 9.325 2.624 -1.481 132 HB1 ALA 19 1HB ALA 19 8.963 3.772 0.646 133 HB2 ALA 19 2HB ALA 19 7.881 4.918 -0.129 134 HB3 ALA 19 3HB ALA 19 9.596 4.898 -0.553 135 H CYS 20 H CYS 20 6.072 3.921 -1.564 136 HA CYS 20 HA CYS 20 4.785 2.166 0.133 137 HB2 CYS 20 2HB CYS 20 3.829 4.265 -0.670 138 HB3 CYS 20 1HB CYS 20 3.752 3.625 -2.302 139 H LYS 21 H LYS 21 4.998 1.973 -3.461 140 HA LYS 21 HA LYS 21 3.661 -0.516 -3.468 141 HB2 LYS 21 2HB LYS 21 3.751 1.046 -5.458 142 HB3 LYS 21 1HB LYS 21 5.413 0.550 -5.681 143 HG2 LYS 21 2HG LYS 21 4.842 -1.671 -6.194 144 HG3 LYS 21 1HG LYS 21 3.186 -1.462 -5.635 145 HD2 LYS 21 2HD LYS 21 3.297 -1.537 -8.065 146 HD3 LYS 21 1HD LYS 21 2.752 0.041 -7.518 147 HE2 LYS 21 2HE LYS 21 4.954 0.963 -7.895 148 HE3 LYS 21 1HE LYS 21 5.575 -0.625 -8.340 149 HZ1 LYS 21 1HZ LYS 21 5.054 0.722 -10.290 150 HZ2 LYS 21 2HZ LYS 21 3.444 0.841 -9.804 151 HZ3 LYS 21 3HZ LYS 21 4.073 -0.647 -10.215 152 H SER 22 H SER 22 6.934 0.317 -2.974 153 HA SER 22 HA SER 22 8.093 -2.211 -3.508 154 HB2 SER 22 2HB SER 22 9.431 -0.127 -3.325 155 HB3 SER 22 1HB SER 22 8.999 -0.006 -1.626 156 HG SER 22 HG SER 22 10.156 -2.008 -1.281 157 H VAL 23 H VAL 23 7.231 -0.565 -0.457 158 HA VAL 23 HA VAL 23 7.778 -2.735 1.193 159 HB VAL 23 HB VAL 23 7.709 -0.399 1.985 160 HG11 VAL 23 1HG1 VAL 23 5.601 0.696 2.552 161 HG12 VAL 23 2HG1 VAL 23 4.732 -0.607 1.738 162 HG13 VAL 23 3HG1 VAL 23 5.809 0.442 0.818 163 HG21 VAL 23 1HG2 VAL 23 7.597 -2.144 3.637 164 HG22 VAL 23 2HG2 VAL 23 5.843 -2.217 3.479 165 HG23 VAL 23 3HG2 VAL 23 6.610 -0.772 4.143 166 H CYS 24 H CYS 24 4.787 -1.797 -0.399 167 HA CYS 24 HA CYS 24 3.081 -3.562 0.874 168 HB2 CYS 24 2HB CYS 24 3.027 -2.304 -1.822 169 HB3 CYS 24 1HB CYS 24 1.837 -3.538 -1.407 170 H LYS 25 H LYS 25 5.144 -4.193 -1.926 171 HA LYS 25 HA LYS 25 4.062 -6.859 -2.075 172 HB2 LYS 25 2HB LYS 25 6.223 -5.500 -3.661 173 HB3 LYS 25 1HB LYS 25 5.711 -7.163 -3.935 174 HG2 LYS 25 2HG LYS 25 3.422 -6.355 -4.389 175 HG3 LYS 25 1HG LYS 25 3.984 -4.702 -4.172 176 HD2 LYS 25 2HD LYS 25 5.033 -6.618 -6.255 177 HD3 LYS 25 1HD LYS 25 3.797 -5.395 -6.547 178 HE2 LYS 25 2HE LYS 25 5.393 -3.647 -5.923 179 HE3 LYS 25 1HE LYS 25 6.622 -4.873 -5.633 180 HZ1 LYS 25 1HZ LYS 25 6.819 -3.814 -7.816 181 HZ2 LYS 25 2HZ LYS 25 5.321 -4.409 -8.272 182 HZ3 LYS 25 3HZ LYS 25 6.587 -5.465 -7.939 183 H GLU 26 H GLU 26 6.417 -5.387 -0.301 184 HA GLU 26 HA GLU 26 8.063 -7.741 0.036 185 HB2 GLU 26 2HB GLU 26 8.044 -5.082 1.475 186 HB3 GLU 26 1HB GLU 26 9.198 -6.370 1.789 187 HG2 GLU 26 2HG GLU 26 10.052 -6.208 -0.459 188 HG3 GLU 26 1HG GLU 26 8.833 -4.999 -0.859 189 H HIS 27 H HIS 27 5.633 -5.933 1.829 190 HA HIS 27 HA HIS 27 5.599 -7.807 4.018 191 HB2 HIS 27 2HB HIS 27 3.937 -5.395 3.334 192 HB3 HIS 27 1HB HIS 27 3.462 -6.445 4.648 193 HD1 HIS 27 1HD HIS 27 4.157 -5.441 6.823 194 HD2 HIS 27 2HD HIS 27 6.827 -4.597 3.768 195 HE1 HIS 27 1HE HIS 27 5.958 -4.030 7.870 196 H TYR 28 H TYR 28 3.505 -7.086 1.237 197 HA TYR 28 HA TYR 28 1.968 -9.489 1.900 198 HB2 TYR 28 2HB TYR 28 1.002 -7.054 0.366 199 HB3 TYR 28 1HB TYR 28 0.028 -8.426 0.881 200 HD1 TYR 28 1HD TYR 28 -0.743 -8.590 3.214 201 HD2 TYR 28 2HD TYR 28 1.717 -5.360 1.946 202 HE1 TYR 28 1HE TYR 28 -1.239 -7.384 5.302 203 HE2 TYR 28 2HE TYR 28 1.246 -4.159 4.001 204 HH TYR 28 HH TYR 28 -0.344 -4.071 5.760 205 H HIS 29 H HIS 29 2.618 -11.011 0.579 206 HA HIS 29 HA HIS 29 4.015 -10.437 -1.862 207 HB2 HIS 29 2HB HIS 29 3.118 -13.119 -0.770 208 HB3 HIS 29 1HB HIS 29 4.252 -12.876 -2.092 209 HD1 HIS 29 1HD HIS 29 6.722 -12.235 -1.431 210 HD2 HIS 29 2HD HIS 29 4.105 -12.608 1.789 211 HE1 HIS 29 1HE HIS 29 8.150 -12.255 0.655 212 H HIS 30 H HIS 30 0.804 -10.722 -1.118 213 HA HIS 30 HA HIS 30 -0.027 -11.725 -3.739 214 HB2 HIS 30 2HB HIS 30 -1.755 -10.755 -1.448 215 HB3 HIS 30 1HB HIS 30 -2.301 -11.619 -2.873 216 HD1 HIS 30 1HD HIS 30 -1.866 -12.241 0.527 217 HD2 HIS 30 2HD HIS 30 -0.674 -14.262 -2.905 218 HE1 HIS 30 1HE HIS 30 -1.499 -14.621 1.223 219 H ALA 31 H ALA 31 1.017 -8.852 -2.555 220 HA ALA 31 HA ALA 31 -1.042 -7.130 -3.587 221 HB1 ALA 31 1HB ALA 31 1.694 -6.431 -2.528 222 HB2 ALA 31 2HB ALA 31 0.210 -6.483 -1.580 223 HB3 ALA 31 3HB ALA 31 0.389 -5.297 -2.873 224 H CYS 32 H CYS 32 -1.002 -5.979 -5.358 225 HA CYS 32 HA CYS 32 1.229 -6.408 -7.195 226 HB2 CYS 32 2HB CYS 32 -0.535 -5.956 -8.997 227 HB3 CYS 32 1HB CYS 32 -0.639 -7.496 -8.151 228 H LYS 33 H LYS 33 -0.964 -4.092 -5.736 229 HA LYS 33 HA LYS 33 0.804 -1.982 -6.734 230 HB2 LYS 33 2HB LYS 33 -2.186 -1.790 -6.420 231 HB3 LYS 33 1HB LYS 33 -1.147 -0.387 -6.527 232 HG2 LYS 33 2HG LYS 33 -0.402 -1.390 -8.772 233 HG3 LYS 33 1HG LYS 33 -1.854 -2.392 -8.629 234 HD2 LYS 33 2HD LYS 33 -1.780 0.634 -8.535 235 HD3 LYS 33 1HD LYS 33 -2.279 -0.334 -9.916 236 HE2 LYS 33 2HE LYS 33 -4.201 -1.141 -8.745 237 HE3 LYS 33 1HE LYS 33 -3.641 -0.450 -7.224 238 HZ1 LYS 33 1HZ LYS 33 -5.420 0.828 -8.401 239 HZ2 LYS 33 2HZ LYS 33 -4.284 1.243 -9.588 240 HZ3 LYS 33 3HZ LYS 33 -4.053 1.694 -7.971 241 H GLY 34 H GLY 34 0.859 -0.111 -5.400 242 HA2 GLY 34 2HA GLY 34 -0.101 -0.351 -2.698 243 HA3 GLY 34 1HA GLY 34 1.653 -0.253 -2.919 244 H GLU 35 H GLU 35 -1.099 1.541 -2.532 245 HA GLU 35 HA GLU 35 0.233 3.856 -3.724 246 HB2 GLU 35 2HB GLU 35 -2.758 3.417 -3.773 247 HB3 GLU 35 1HB GLU 35 -1.886 4.781 -4.435 248 HG2 GLU 35 2HG GLU 35 -0.714 3.313 -5.989 249 HG3 GLU 35 1HG GLU 35 -1.640 1.941 -5.391 250 H CYS 36 H CYS 36 0.028 5.741 -2.646 251 HA CYS 36 HA CYS 36 -0.371 5.331 0.191 252 HB2 CYS 36 2HB CYS 36 1.695 6.369 -0.881 253 HB3 CYS 36 1HB CYS 36 0.690 7.769 -1.227 254 H GLU 37 H GLU 37 -2.073 6.132 1.281 255 HA GLU 37 HA GLU 37 -3.787 8.151 0.025 256 HB2 GLU 37 2HB GLU 37 -4.784 5.529 1.145 257 HB3 GLU 37 1HB GLU 37 -5.797 6.855 0.617 258 HG2 GLU 37 2HG GLU 37 -4.900 6.537 -1.676 259 HG3 GLU 37 1HG GLU 37 -4.035 5.116 -1.084 260 H TYR 38 H TYR 38 -5.287 9.055 1.615 261 HA TYR 38 HA TYR 38 -4.025 9.377 4.133 262 HB2 TYR 38 2HB TYR 38 -6.647 10.366 3.036 263 HB3 TYR 38 1HB TYR 38 -6.153 10.670 4.697 264 HD1 TYR 38 1HD TYR 38 -5.581 11.522 1.180 265 HD2 TYR 38 2HD TYR 38 -4.280 12.132 5.183 266 HE1 TYR 38 1HE TYR 38 -4.301 13.481 0.461 267 HE2 TYR 38 2HE TYR 38 -3.007 14.084 4.482 268 HH TYR 38 HH TYR 38 -3.403 15.538 1.450 269 H HIS 39 H HIS 39 -4.246 8.253 5.861 270 HA HIS 39 HA HIS 39 -6.565 6.509 6.123 271 HB2 HIS 39 2HB HIS 39 -4.507 5.208 5.572 272 HB3 HIS 39 1HB HIS 39 -3.698 5.940 6.949 273 HD1 HIS 39 1HD HIS 39 -3.311 3.663 8.149 274 HD2 HIS 39 2HD HIS 39 -7.301 4.476 7.303 275 HE1 HIS 39 1HE HIS 39 -4.629 1.960 9.384 276 H GLY 40 H GLY 40 -7.620 7.978 7.340 277 HA2 GLY 40 2HA GLY 40 -8.239 8.941 9.334 278 HA3 GLY 40 1HA GLY 40 -6.738 8.346 10.051 279 H ARG 41 H ARG 41 -5.158 9.724 10.368 280 HA ARG 41 HA ARG 41 -5.389 12.435 9.255 281 HB2 ARG 41 2HB ARG 41 -5.284 12.243 11.722 282 HB3 ARG 41 1HB ARG 41 -3.737 11.428 11.578 283 HG2 ARG 41 2HG ARG 41 -2.775 13.441 10.563 284 HG3 ARG 41 1HG ARG 41 -4.326 14.260 10.753 285 HD2 ARG 41 2HD ARG 41 -2.617 13.147 12.972 286 HD3 ARG 41 1HD ARG 41 -2.800 14.850 12.554 287 HE ARG 41 HE ARG 41 -5.288 13.587 13.087 288 HH11 ARG 41 1HH1 ARG 41 -2.520 15.129 14.651 289 HH12 ARG 41 2HH1 ARG 41 -3.380 15.507 16.082 290 HH21 ARG 41 1HH2 ARG 41 -6.455 14.123 15.036 291 HH22 ARG 41 2HH2 ARG 41 -5.639 14.891 16.313 292 H GLU 42 H GLU 42 -3.135 9.804 9.865 293 HA GLU 42 HA GLU 42 -0.981 10.986 8.422 294 HB2 GLU 42 2HB GLU 42 -1.427 8.143 9.350 295 HB3 GLU 42 1HB GLU 42 0.071 8.756 8.668 296 HG2 GLU 42 2HG GLU 42 0.295 10.301 10.515 297 HG3 GLU 42 1HG GLU 42 -1.220 9.725 11.207 298 H VAL 43 H VAL 43 -0.084 10.092 6.497 299 HA VAL 43 HA VAL 43 -2.112 8.925 4.787 300 HB VAL 43 HB VAL 43 -1.091 11.135 4.059 301 HG11 VAL 43 1HG1 VAL 43 1.142 11.202 3.126 302 HG12 VAL 43 2HG1 VAL 43 1.388 9.542 3.667 303 HG13 VAL 43 3HG1 VAL 43 1.161 10.830 4.860 304 HG21 VAL 43 1HG2 VAL 43 -2.099 9.696 2.399 305 HG22 VAL 43 2HG2 VAL 43 -0.575 8.829 2.206 306 HG23 VAL 43 3HG2 VAL 43 -0.693 10.520 1.726 307 H HIS 44 H HIS 44 -1.844 6.872 4.213 308 HA HIS 44 HA HIS 44 0.725 5.672 4.808 309 HB2 HIS 44 2HB HIS 44 -1.772 5.093 6.171 310 HB3 HIS 44 1HB HIS 44 -1.060 3.654 5.447 311 HD1 HIS 44 1HD HIS 44 -0.651 2.880 8.050 312 HD2 HIS 44 2HD HIS 44 1.562 6.150 6.687 313 HE1 HIS 44 1HE HIS 44 1.231 3.170 9.655 314 H CYS 45 H CYS 45 0.983 3.583 3.967 315 HA CYS 45 HA CYS 45 0.352 3.651 1.179 316 HB2 CYS 45 2HB CYS 45 2.598 3.250 2.041 317 HB3 CYS 45 1HB CYS 45 2.016 1.822 2.887 318 H HIS 46 H HIS 46 -1.293 2.467 0.316 319 HA HIS 46 HA HIS 46 -2.345 0.278 1.929 320 HB2 HIS 46 2HB HIS 46 -3.715 2.063 -0.068 321 HB3 HIS 46 1HB HIS 46 -4.426 0.567 0.514 322 HD1 HIS 46 1HD HIS 46 -5.594 3.466 0.969 323 HD2 HIS 46 2HD HIS 46 -3.436 1.242 3.738 324 HE1 HIS 46 1HE HIS 46 -6.270 4.337 3.267 325 H CYS 47 H CYS 47 -2.203 -1.651 1.205 326 HA CYS 47 HA CYS 47 -0.900 -2.073 -1.356 327 HB2 CYS 47 2HB CYS 47 -1.421 -3.996 0.898 328 HB3 CYS 47 1HB CYS 47 -0.283 -4.192 -0.437 329 H TYR 48 H TYR 48 -2.072 -2.647 -3.021 330 HA TYR 48 HA TYR 48 -4.711 -3.887 -2.603 331 HB2 TYR 48 2HB TYR 48 -3.581 -2.670 -5.126 332 HB3 TYR 48 1HB TYR 48 -5.217 -3.255 -4.892 333 HD1 TYR 48 1HD TYR 48 -6.711 -1.990 -3.235 334 HD2 TYR 48 2HD TYR 48 -2.997 -0.483 -4.657 335 HE1 TYR 48 1HE TYR 48 -7.397 0.280 -2.625 336 HE2 TYR 48 2HE TYR 48 -3.667 1.763 -4.053 337 HH TYR 48 HH TYR 48 -6.086 2.587 -2.045 338 H GLY 49 H GLY 49 -5.109 -5.871 -3.443 339 HA2 GLY 49 2HA GLY 49 -3.576 -7.030 -5.505 340 HA3 GLY 49 1HA GLY 49 -3.036 -7.632 -3.942 341 H ASP 50 H ASP 50 -3.758 -9.655 -4.819 342 HA ASP 50 HA ASP 50 -6.585 -10.096 -5.131 343 HB2 ASP 50 2HB ASP 50 -4.933 -11.399 -6.426 344 HB3 ASP 50 1HB ASP 50 -4.290 -12.048 -4.926 345 H TYR 51 H TYR 51 -7.892 -10.271 -3.437 346 HA TYR 51 HA TYR 51 -6.726 -10.585 -0.835 347 HB2 TYR 51 2HB TYR 51 -8.454 -8.799 -1.457 348 HB3 TYR 51 1HB TYR 51 -9.635 -10.101 -1.498 349 HD1 TYR 51 1HD TYR 51 -10.280 -11.242 0.602 350 HD2 TYR 51 2HD TYR 51 -7.573 -7.977 0.620 351 HE1 TYR 51 1HE TYR 51 -10.584 -11.023 3.009 352 HE2 TYR 51 2HE TYR 51 -7.855 -7.747 3.027 353 HH TYR 51 HH TYR 51 -9.644 -8.346 4.732 354 H HIS 52 H HIS 52 -7.145 -12.185 0.481 355 HA HIS 52 HA HIS 52 -8.476 -14.552 -0.622 356 HB2 HIS 52 2HB HIS 52 -6.007 -14.762 -0.282 357 HB3 HIS 52 1HB HIS 52 -6.237 -14.400 1.421 358 HD1 HIS 52 1HD HIS 52 -6.268 -16.439 2.848 359 HD2 HIS 52 2HD HIS 52 -7.522 -17.230 -1.025 360 HE1 HIS 52 1HE HIS 52 -6.625 -18.943 2.726 Start of MODEL 10 1 H1 ALA 1 H ALA 1 -0.320 -7.682 -13.755 2 HA ALA 1 HA ALA 1 -2.179 -8.247 -12.360 3 HB1 ALA 1 1HB ALA 1 -0.142 -6.830 -10.662 4 HB2 ALA 1 2HB ALA 1 -0.061 -8.515 -11.178 5 HB3 ALA 1 3HB ALA 1 -1.333 -7.985 -10.074 6 H HIS 2 H HIS 2 -4.105 -7.520 -11.699 7 HA HIS 2 HA HIS 2 -4.362 -4.653 -11.108 8 HB2 HIS 2 2HB HIS 2 -6.362 -6.461 -12.496 9 HB3 HIS 2 1HB HIS 2 -6.695 -4.810 -11.995 10 HD1 HIS 2 1HD HIS 2 -5.968 -6.565 -14.953 11 HD2 HIS 2 2HD HIS 2 -4.515 -3.070 -13.254 12 HE1 HIS 2 1HE HIS 2 -4.973 -5.252 -16.839 13 H CYS 3 H CYS 3 -5.055 -4.262 -9.092 14 HA CYS 3 HA CYS 3 -6.608 -6.338 -7.741 15 HB2 CYS 3 2HB CYS 3 -4.333 -4.860 -6.428 16 HB3 CYS 3 1HB CYS 3 -5.271 -6.183 -5.760 17 H ASP 4 H ASP 4 -8.284 -5.458 -6.677 18 HA ASP 4 HA ASP 4 -8.224 -2.561 -6.095 19 HB2 ASP 4 2HB ASP 4 -10.625 -2.478 -6.359 20 HB3 ASP 4 1HB ASP 4 -9.958 -3.253 -7.787 21 H HIS 5 H HIS 5 -8.344 -5.672 -4.828 22 HA HIS 5 HA HIS 5 -9.926 -5.052 -2.497 23 HB2 HIS 5 2HB HIS 5 -9.915 -7.303 -3.655 24 HB3 HIS 5 1HB HIS 5 -8.278 -7.517 -3.065 25 HD1 HIS 5 1HD HIS 5 -8.030 -7.772 -0.391 26 HD2 HIS 5 2HD HIS 5 -11.903 -7.881 -1.889 27 HE1 HIS 5 1HE HIS 5 -9.453 -8.755 1.429 28 H PHE 6 H PHE 6 -9.150 -4.413 -0.632 29 HA PHE 6 HA PHE 6 -6.367 -3.743 -0.336 30 HB2 PHE 6 2HB PHE 6 -8.716 -3.445 1.549 31 HB3 PHE 6 1HB PHE 6 -7.092 -2.879 1.887 32 HD1 PHE 6 1HD PHE 6 -9.920 -2.445 -0.503 33 HD2 PHE 6 2HD PHE 6 -6.449 -0.733 1.270 34 HE1 PHE 6 1HE PHE 6 -10.486 -0.285 -1.496 35 HE2 PHE 6 2HE PHE 6 -7.011 1.430 0.265 36 HZ PHE 6 HZ PHE 6 -9.030 1.663 -1.118 37 H LEU 7 H LEU 7 -4.917 -4.891 0.693 38 HA LEU 7 HA LEU 7 -5.696 -7.375 2.036 39 HB2 LEU 7 2HB LEU 7 -2.999 -6.274 1.308 40 HB3 LEU 7 1HB LEU 7 -3.263 -7.819 2.072 41 HG LEU 7 HG LEU 7 -4.088 -7.022 -0.708 42 HD11 LEU 7 1HD1 LEU 7 -2.034 -8.893 0.408 43 HD12 LEU 7 2HD1 LEU 7 -1.751 -7.400 -0.491 44 HD13 LEU 7 3HD1 LEU 7 -2.473 -8.800 -1.289 45 HD21 LEU 7 1HD2 LEU 7 -4.462 -9.630 0.761 46 HD22 LEU 7 2HD2 LEU 7 -4.751 -9.358 -0.956 47 HD23 LEU 7 3HD2 LEU 7 -5.745 -8.529 0.243 48 H GLY 8 H GLY 8 -3.906 -4.399 2.603 49 HA2 GLY 8 2HA GLY 8 -4.598 -4.128 5.246 50 HA3 GLY 8 1HA GLY 8 -3.053 -4.980 5.180 51 H GLU 9 H GLU 9 -2.562 -2.815 6.289 52 HA GLU 9 HA GLU 9 -1.772 -0.933 4.192 53 HB2 GLU 9 2HB GLU 9 -2.099 0.864 5.842 54 HB3 GLU 9 1HB GLU 9 -3.584 -0.007 5.483 55 HG2 GLU 9 2HG GLU 9 -3.271 -1.318 7.550 56 HG3 GLU 9 1HG GLU 9 -1.872 -0.316 7.926 57 H ALA 10 H ALA 10 0.074 0.384 4.802 58 HA ALA 10 HA ALA 10 1.841 -0.787 6.804 59 HB1 ALA 10 1HB ALA 10 3.730 -0.638 5.246 60 HB2 ALA 10 2HB ALA 10 2.637 -0.115 3.963 61 HB3 ALA 10 3HB ALA 10 2.491 -1.736 4.644 62 HA PRO 11 HA PRO 11 2.349 3.569 7.660 63 HB2 PRO 11 2HB PRO 11 4.154 3.392 9.634 64 HB3 PRO 11 1HB PRO 11 2.502 2.801 9.844 65 HG2 PRO 11 2HG PRO 11 5.013 1.254 9.319 66 HG3 PRO 11 1HG PRO 11 3.645 0.825 10.353 67 HD2 PRO 11 2HD PRO 11 4.090 -0.112 7.782 68 HD3 PRO 11 1HD PRO 11 2.539 -0.140 8.641 69 H VAL 12 H VAL 12 3.361 4.751 6.028 70 HA VAL 12 HA VAL 12 6.244 4.871 6.085 71 HB VAL 12 HB VAL 12 6.241 5.058 3.580 72 HG11 VAL 12 1HG1 VAL 12 7.119 3.053 4.653 73 HG12 VAL 12 2HG1 VAL 12 6.272 2.615 3.167 74 HG13 VAL 12 3HG1 VAL 12 5.498 2.362 4.731 75 HG21 VAL 12 1HG2 VAL 12 3.547 3.763 3.841 76 HG22 VAL 12 2HG2 VAL 12 4.454 3.899 2.332 77 HG23 VAL 12 3HG2 VAL 12 3.892 5.353 3.161 78 H TYR 13 H TYR 13 6.843 6.969 6.224 79 HA TYR 13 HA TYR 13 5.473 8.950 4.684 80 HB2 TYR 13 2HB TYR 13 4.061 8.851 6.740 81 HB3 TYR 13 1HB TYR 13 5.481 9.229 7.705 82 HD1 TYR 13 1HD TYR 13 3.374 10.568 4.947 83 HD2 TYR 13 2HD TYR 13 6.011 11.470 8.144 84 HE1 TYR 13 1HE TYR 13 2.899 12.955 4.657 85 HE2 TYR 13 2HE TYR 13 5.545 13.869 7.859 86 HH TYR 13 HH TYR 13 4.714 15.417 6.095 87 HA PRO 14 HA PRO 14 5.748 10.913 3.909 88 HB2 PRO 14 2HB PRO 14 7.314 11.698 1.816 89 HB3 PRO 14 1HB PRO 14 7.025 12.714 3.234 90 HG2 PRO 14 2HG PRO 14 9.353 10.937 2.626 91 HG3 PRO 14 1HG PRO 14 9.358 12.597 3.259 92 HD2 PRO 14 2HD PRO 14 9.712 10.477 4.852 93 HD3 PRO 14 1HD PRO 14 8.803 11.899 5.399 94 H CYS 15 H CYS 15 4.801 9.986 2.073 95 HA CYS 15 HA CYS 15 5.800 7.309 1.554 96 HB2 CYS 15 2HB CYS 15 3.476 7.496 2.210 97 HB3 CYS 15 1HB CYS 15 3.175 8.624 0.896 98 H LYS 16 H LYS 16 6.649 6.672 -0.193 99 HA LYS 16 HA LYS 16 6.395 8.328 -2.602 100 HB2 LYS 16 2HB LYS 16 8.527 6.261 -1.917 101 HB3 LYS 16 1HB LYS 16 8.351 7.008 -3.484 102 HG2 LYS 16 2HG LYS 16 10.165 8.049 -2.326 103 HG3 LYS 16 1HG LYS 16 8.846 9.211 -2.446 104 HD2 LYS 16 2HD LYS 16 9.686 9.395 -0.238 105 HD3 LYS 16 1HD LYS 16 8.158 8.484 -0.227 106 HE2 LYS 16 2HE LYS 16 9.346 6.372 -0.038 107 HE3 LYS 16 1HE LYS 16 10.893 7.196 -0.158 108 HZ1 LYS 16 1HZ LYS 16 10.534 8.211 1.967 109 HZ2 LYS 16 2HZ LYS 16 10.253 6.559 2.127 110 HZ3 LYS 16 3HZ LYS 16 8.956 7.625 2.048 111 H GLU 17 H GLU 17 5.339 7.444 -4.177 112 HA GLU 17 HA GLU 17 3.811 5.208 -3.603 113 HB2 GLU 17 2HB GLU 17 3.094 5.233 -6.059 114 HB3 GLU 17 1HB GLU 17 2.694 6.585 -5.022 115 HG2 GLU 17 2HG GLU 17 3.303 7.438 -7.091 116 HG3 GLU 17 1HG GLU 17 4.641 7.790 -6.006 117 H LYS 18 H LYS 18 6.627 5.249 -5.706 118 HA LYS 18 HA LYS 18 6.637 2.510 -6.299 119 HB2 LYS 18 2HB LYS 18 9.037 4.294 -5.828 120 HB3 LYS 18 1HB LYS 18 9.099 2.708 -6.570 121 HG2 LYS 18 2HG LYS 18 7.723 5.149 -7.674 122 HG3 LYS 18 1HG LYS 18 9.235 4.445 -8.241 123 HD2 LYS 18 2HD LYS 18 8.004 2.380 -8.839 124 HD3 LYS 18 1HD LYS 18 6.507 3.156 -8.328 125 HE2 LYS 18 2HE LYS 18 8.322 4.109 -10.536 126 HE3 LYS 18 1HE LYS 18 6.797 3.262 -10.765 127 HZ1 LYS 18 1HZ LYS 18 6.425 5.591 -11.044 128 HZ2 LYS 18 2HZ LYS 18 7.201 5.956 -9.597 129 HZ3 LYS 18 3HZ LYS 18 5.725 5.195 -9.554 130 H ALA 19 H ALA 19 7.895 4.224 -3.509 131 HA ALA 19 HA ALA 19 9.085 2.030 -2.203 132 HB1 ALA 19 1HB ALA 19 7.914 4.512 -0.934 133 HB2 ALA 19 2HB ALA 19 9.556 4.370 -1.565 134 HB3 ALA 19 3HB ALA 19 9.051 3.397 -0.186 135 H CYS 20 H CYS 20 5.893 3.506 -1.856 136 HA CYS 20 HA CYS 20 4.816 1.862 0.111 137 HB2 CYS 20 2HB CYS 20 3.734 3.915 -0.665 138 HB3 CYS 20 1HB CYS 20 3.496 3.221 -2.254 139 H LYS 21 H LYS 21 4.806 1.461 -3.413 140 HA LYS 21 HA LYS 21 3.417 -0.963 -3.484 141 HB2 LYS 21 2HB LYS 21 3.733 0.484 -5.404 142 HB3 LYS 21 1HB LYS 21 5.458 0.170 -5.393 143 HG2 LYS 21 2HG LYS 21 5.092 -2.134 -5.987 144 HG3 LYS 21 1HG LYS 21 3.346 -1.926 -5.857 145 HD2 LYS 21 2HD LYS 21 5.124 -0.464 -7.815 146 HD3 LYS 21 1HD LYS 21 4.140 -1.874 -8.204 147 HE2 LYS 21 2HE LYS 21 2.126 -0.597 -7.503 148 HE3 LYS 21 1HE LYS 21 3.145 0.817 -7.252 149 HZ1 LYS 21 1HZ LYS 21 2.031 0.869 -9.365 150 HZ2 LYS 21 2HZ LYS 21 2.755 -0.579 -9.834 151 HZ3 LYS 21 3HZ LYS 21 3.693 0.793 -9.592 152 H SER 22 H SER 22 6.884 -0.281 -3.196 153 HA SER 22 HA SER 22 7.754 -2.967 -3.303 154 HB2 SER 22 2HB SER 22 9.261 -1.034 -3.662 155 HB3 SER 22 1HB SER 22 9.048 -0.567 -1.980 156 HG SER 22 HG SER 22 10.020 -2.681 -1.426 157 H VAL 23 H VAL 23 7.018 -0.772 -0.607 158 HA VAL 23 HA VAL 23 7.573 -2.530 1.484 159 HB VAL 23 HB VAL 23 5.616 -0.199 1.372 160 HG11 VAL 23 1HG1 VAL 23 5.009 -1.709 3.212 161 HG12 VAL 23 2HG1 VAL 23 5.687 -0.197 3.818 162 HG13 VAL 23 3HG1 VAL 23 6.671 -1.659 3.794 163 HG21 VAL 23 1HG2 VAL 23 7.924 0.420 0.996 164 HG22 VAL 23 2HG2 VAL 23 8.413 -0.440 2.455 165 HG23 VAL 23 3HG2 VAL 23 7.392 0.990 2.577 166 H CYS 24 H CYS 24 4.558 -1.961 -0.286 167 HA CYS 24 HA CYS 24 3.044 -3.862 1.042 168 HB2 CYS 24 2HB CYS 24 2.888 -2.835 -1.780 169 HB3 CYS 24 1HB CYS 24 1.728 -3.993 -1.129 170 H LYS 25 H LYS 25 5.161 -4.279 -1.789 171 HA LYS 25 HA LYS 25 4.622 -7.018 -2.184 172 HB2 LYS 25 2HB LYS 25 6.955 -5.276 -2.930 173 HB3 LYS 25 1HB LYS 25 6.949 -6.992 -3.282 174 HG2 LYS 25 2HG LYS 25 4.879 -5.034 -4.271 175 HG3 LYS 25 1HG LYS 25 6.282 -5.580 -5.196 176 HD2 LYS 25 2HD LYS 25 5.480 -7.912 -4.941 177 HD3 LYS 25 1HD LYS 25 4.023 -7.296 -4.160 178 HE2 LYS 25 2HE LYS 25 3.494 -6.039 -6.206 179 HE3 LYS 25 1HE LYS 25 4.934 -6.710 -6.974 180 HZ1 LYS 25 1HZ LYS 25 2.980 -7.988 -7.594 181 HZ2 LYS 25 2HZ LYS 25 2.600 -8.255 -5.978 182 HZ3 LYS 25 3HZ LYS 25 3.986 -8.942 -6.627 183 H GLU 26 H GLU 26 6.570 -5.429 0.137 184 HA GLU 26 HA GLU 26 8.008 -7.860 0.804 185 HB2 GLU 26 2HB GLU 26 8.266 -5.047 1.861 186 HB3 GLU 26 1HB GLU 26 9.294 -6.396 2.339 187 HG2 GLU 26 2HG GLU 26 10.106 -6.645 0.079 188 HG3 GLU 26 1HG GLU 26 8.998 -5.403 -0.487 189 H HIS 27 H HIS 27 5.498 -5.809 2.162 190 HA HIS 27 HA HIS 27 5.414 -7.368 4.607 191 HB2 HIS 27 2HB HIS 27 3.735 -5.076 3.598 192 HB3 HIS 27 1HB HIS 27 3.234 -6.014 4.989 193 HD1 HIS 27 1HD HIS 27 3.814 -4.834 7.113 194 HD2 HIS 27 2HD HIS 27 6.531 -4.049 4.077 195 HE1 HIS 27 1HE HIS 27 5.441 -3.160 8.074 196 H TYR 28 H TYR 28 3.300 -6.911 1.780 197 HA TYR 28 HA TYR 28 1.821 -9.326 2.567 198 HB2 TYR 28 2HB TYR 28 0.758 -6.932 1.019 199 HB3 TYR 28 1HB TYR 28 -0.170 -8.323 1.563 200 HD1 TYR 28 1HD TYR 28 1.417 -5.183 2.555 201 HD2 TYR 28 2HD TYR 28 -0.858 -8.507 3.913 202 HE1 TYR 28 1HE TYR 28 0.963 -3.994 4.610 203 HE2 TYR 28 2HE TYR 28 -1.348 -7.320 6.000 204 HH TYR 28 HH TYR 28 -0.494 -3.964 6.483 205 H HIS 29 H HIS 29 2.671 -10.818 1.240 206 HA HIS 29 HA HIS 29 3.888 -10.039 -1.230 207 HB2 HIS 29 2HB HIS 29 3.509 -12.816 -0.112 208 HB3 HIS 29 1HB HIS 29 4.558 -12.378 -1.458 209 HD1 HIS 29 1HD HIS 29 6.590 -10.607 -0.716 210 HD2 HIS 29 2HD HIS 29 4.662 -12.713 2.288 211 HE1 HIS 29 1HE HIS 29 8.066 -10.432 1.287 212 H HIS 30 H HIS 30 0.790 -10.636 -0.492 213 HA HIS 30 HA HIS 30 0.059 -11.823 -3.058 214 HB2 HIS 30 2HB HIS 30 -1.694 -10.920 -0.745 215 HB3 HIS 30 1HB HIS 30 -2.270 -11.733 -2.189 216 HD1 HIS 30 1HD HIS 30 -2.119 -14.299 -2.200 217 HD2 HIS 30 2HD HIS 30 -0.246 -12.538 1.064 218 HE1 HIS 30 1HE HIS 30 -1.616 -16.177 -0.596 219 H ALA 31 H ALA 31 0.858 -8.838 -1.918 220 HA ALA 31 HA ALA 31 -1.225 -7.246 -3.135 221 HB1 ALA 31 1HB ALA 31 1.411 -6.365 -1.961 222 HB2 ALA 31 2HB ALA 31 -0.091 -6.480 -1.060 223 HB3 ALA 31 3HB ALA 31 0.057 -5.323 -2.381 224 H CYS 32 H CYS 32 -1.070 -6.054 -4.963 225 HA CYS 32 HA CYS 32 1.334 -6.558 -6.581 226 HB2 CYS 32 2HB CYS 32 -0.002 -6.582 -8.559 227 HB3 CYS 32 1HB CYS 32 -0.786 -7.654 -7.406 228 H LYS 33 H LYS 33 -0.770 -4.231 -5.154 229 HA LYS 33 HA LYS 33 0.760 -2.068 -6.357 230 HB2 LYS 33 2HB LYS 33 -2.251 -2.204 -6.204 231 HB3 LYS 33 1HB LYS 33 -1.367 -0.710 -6.428 232 HG2 LYS 33 2HG LYS 33 -0.457 -1.631 -8.537 233 HG3 LYS 33 1HG LYS 33 -1.474 -3.059 -8.302 234 HD2 LYS 33 2HD LYS 33 -3.468 -1.703 -8.349 235 HD3 LYS 33 1HD LYS 33 -2.499 -0.230 -8.430 236 HE2 LYS 33 2HE LYS 33 -1.607 -0.977 -10.590 237 HE3 LYS 33 1HE LYS 33 -2.657 -2.393 -10.521 238 HZ1 LYS 33 1HZ LYS 33 -3.612 0.431 -10.541 239 HZ2 LYS 33 2HZ LYS 33 -4.576 -0.942 -10.581 240 HZ3 LYS 33 3HZ LYS 33 -3.572 -0.594 -11.870 241 H GLY 34 H GLY 34 0.464 -0.054 -5.114 242 HA2 GLY 34 2HA GLY 34 -0.578 -0.309 -2.452 243 HA3 GLY 34 1HA GLY 34 1.168 -0.075 -2.584 244 H GLU 35 H GLU 35 -1.322 1.634 -1.829 245 HA GLU 35 HA GLU 35 -0.249 4.030 -3.098 246 HB2 GLU 35 2HB GLU 35 -2.225 3.224 -4.436 247 HB3 GLU 35 1HB GLU 35 -3.214 3.463 -3.000 248 HG2 GLU 35 2HG GLU 35 -3.480 5.338 -4.455 249 HG3 GLU 35 1HG GLU 35 -2.577 5.852 -3.027 250 H CYS 36 H CYS 36 -0.089 5.615 -1.635 251 HA CYS 36 HA CYS 36 -1.099 5.103 1.001 252 HB2 CYS 36 2HB CYS 36 0.682 7.295 -0.077 253 HB3 CYS 36 1HB CYS 36 0.199 7.150 1.606 254 H GLU 37 H GLU 37 -2.973 5.684 1.565 255 HA GLU 37 HA GLU 37 -4.229 7.986 0.247 256 HB2 GLU 37 2HB GLU 37 -5.546 5.551 1.457 257 HB3 GLU 37 1HB GLU 37 -6.383 6.902 0.707 258 HG2 GLU 37 2HG GLU 37 -5.316 6.371 -1.431 259 HG3 GLU 37 1HG GLU 37 -4.487 5.019 -0.670 260 H TYR 38 H TYR 38 -5.636 9.264 1.626 261 HA TYR 38 HA TYR 38 -4.341 9.582 4.166 262 HB2 TYR 38 2HB TYR 38 -6.356 11.303 2.732 263 HB3 TYR 38 1HB TYR 38 -5.683 11.678 4.306 264 HD1 TYR 38 1HD TYR 38 -3.416 12.384 4.550 265 HD2 TYR 38 2HD TYR 38 -4.969 11.480 0.707 266 HE1 TYR 38 1HE TYR 38 -1.492 13.489 3.531 267 HE2 TYR 38 2HE TYR 38 -3.049 12.580 -0.340 268 HH TYR 38 HH TYR 38 -0.270 13.480 1.439 269 H HIS 39 H HIS 39 -5.013 8.148 5.543 270 HA HIS 39 HA HIS 39 -7.628 8.568 6.655 271 HB2 HIS 39 2HB HIS 39 -7.955 6.615 5.104 272 HB3 HIS 39 1HB HIS 39 -6.677 5.760 5.966 273 HD1 HIS 39 1HD HIS 39 -7.445 4.353 7.938 274 HD2 HIS 39 2HD HIS 39 -10.221 7.241 6.818 275 HE1 HIS 39 1HE HIS 39 -9.462 3.996 9.419 276 H GLY 40 H GLY 40 -6.886 9.328 8.511 277 HA2 GLY 40 2HA GLY 40 -6.190 8.440 10.719 278 HA3 GLY 40 1HA GLY 40 -4.813 7.758 9.855 279 H ARG 41 H ARG 41 -3.362 8.920 11.099 280 HA ARG 41 HA ARG 41 -3.582 11.809 11.004 281 HB2 ARG 41 2HB ARG 41 -2.931 10.664 13.112 282 HB3 ARG 41 1HB ARG 41 -1.464 10.108 12.327 283 HG2 ARG 41 2HG ARG 41 -1.149 12.091 13.791 284 HG3 ARG 41 1HG ARG 41 -0.641 12.346 12.119 285 HD2 ARG 41 2HD ARG 41 -1.941 14.249 13.110 286 HD3 ARG 41 1HD ARG 41 -2.629 13.589 11.628 287 HE ARG 41 HE ARG 41 -3.602 12.787 14.281 288 HH11 ARG 41 1HH1 ARG 41 -4.296 14.172 11.060 289 HH12 ARG 41 2HH1 ARG 41 -5.971 14.066 11.233 290 HH21 ARG 41 1HH2 ARG 41 -5.911 12.628 14.475 291 HH22 ARG 41 2HH2 ARG 41 -6.924 13.161 13.219 292 H GLU 42 H GLU 42 -1.434 9.254 9.950 293 HA GLU 42 HA GLU 42 -0.150 11.179 8.158 294 HB2 GLU 42 2HB GLU 42 0.877 8.501 9.139 295 HB3 GLU 42 1HB GLU 42 1.744 9.617 8.091 296 HG2 GLU 42 2HG GLU 42 1.796 11.272 9.884 297 HG3 GLU 42 1HG GLU 42 0.913 10.169 10.932 298 H VAL 43 H VAL 43 0.279 10.304 6.008 299 HA VAL 43 HA VAL 43 -2.005 8.960 5.021 300 HB VAL 43 HB VAL 43 -0.622 10.708 3.818 301 HG11 VAL 43 1HG1 VAL 43 1.274 8.464 3.280 302 HG12 VAL 43 2HG1 VAL 43 1.587 9.932 4.204 303 HG13 VAL 43 3HG1 VAL 43 1.284 10.029 2.465 304 HG21 VAL 43 1HG2 VAL 43 -1.283 8.175 2.374 305 HG22 VAL 43 2HG2 VAL 43 -0.852 9.681 1.569 306 HG23 VAL 43 3HG2 VAL 43 -2.292 9.605 2.585 307 H HIS 44 H HIS 44 -2.299 6.775 4.705 308 HA HIS 44 HA HIS 44 0.022 5.144 5.384 309 HB2 HIS 44 2HB HIS 44 -2.871 4.740 6.053 310 HB3 HIS 44 1HB HIS 44 -1.819 3.338 5.907 311 HD1 HIS 44 1HD HIS 44 -2.172 2.905 8.529 312 HD2 HIS 44 2HD HIS 44 -0.277 6.487 7.563 313 HE1 HIS 44 1HE HIS 44 -1.067 3.705 10.643 314 H CYS 45 H CYS 45 0.567 3.375 4.312 315 HA CYS 45 HA CYS 45 -0.017 3.420 1.501 316 HB2 CYS 45 2HB CYS 45 2.254 3.141 2.344 317 HB3 CYS 45 1HB CYS 45 1.778 1.712 3.242 318 H HIS 46 H HIS 46 -1.895 2.466 0.877 319 HA HIS 46 HA HIS 46 -2.799 0.147 2.341 320 HB2 HIS 46 2HB HIS 46 -4.137 1.843 0.221 321 HB3 HIS 46 1HB HIS 46 -4.868 0.433 0.975 322 HD1 HIS 46 1HD HIS 46 -5.985 3.396 1.144 323 HD2 HIS 46 2HD HIS 46 -3.809 1.421 4.069 324 HE1 HIS 46 1HE HIS 46 -6.582 4.525 3.351 325 H CYS 47 H CYS 47 -2.478 -1.771 1.620 326 HA CYS 47 HA CYS 47 -1.175 -2.089 -0.950 327 HB2 CYS 47 2HB CYS 47 -1.503 -3.995 1.361 328 HB3 CYS 47 1HB CYS 47 -0.528 -4.277 -0.082 329 H TYR 48 H TYR 48 -2.217 -2.806 -2.612 330 HA TYR 48 HA TYR 48 -4.856 -4.067 -2.275 331 HB2 TYR 48 2HB TYR 48 -3.616 -3.012 -4.825 332 HB3 TYR 48 1HB TYR 48 -5.301 -3.419 -4.546 333 HD1 TYR 48 1HD TYR 48 -2.771 -0.879 -4.350 334 HD2 TYR 48 2HD TYR 48 -6.683 -1.917 -3.050 335 HE1 TYR 48 1HE TYR 48 -3.183 1.446 -3.777 336 HE2 TYR 48 2HE TYR 48 -7.110 0.419 -2.471 337 HH TYR 48 HH TYR 48 -5.705 2.511 -1.858 338 H GLY 49 H GLY 49 -5.066 -6.189 -2.876 339 HA2 GLY 49 2HA GLY 49 -3.033 -7.349 -4.585 340 HA3 GLY 49 1HA GLY 49 -3.055 -7.926 -2.927 341 H ASP 50 H ASP 50 -3.327 -9.809 -4.489 342 HA ASP 50 HA ASP 50 -6.121 -10.255 -5.194 343 HB2 ASP 50 2HB ASP 50 -4.381 -10.923 -6.821 344 HB3 ASP 50 1HB ASP 50 -3.671 -11.990 -5.619 345 H TYR 51 H TYR 51 -7.342 -10.848 -3.563 346 HA TYR 51 HA TYR 51 -6.216 -12.657 -1.543 347 HB2 TYR 51 2HB TYR 51 -6.560 -10.376 -0.692 348 HB3 TYR 51 1HB TYR 51 -8.242 -10.444 -1.187 349 HD1 TYR 51 1HD TYR 51 -9.872 -11.636 0.139 350 HD2 TYR 51 2HD TYR 51 -5.763 -11.674 1.231 351 HE1 TYR 51 1HE TYR 51 -10.474 -12.539 2.322 352 HE2 TYR 51 2HE TYR 51 -6.354 -12.582 3.424 353 HH TYR 51 HH TYR 51 -9.394 -13.871 4.066 354 H HIS 52 H HIS 52 -7.372 -14.429 -1.095 355 HA HIS 52 HA HIS 52 -10.163 -14.588 -1.840 356 HB2 HIS 52 2HB HIS 52 -8.061 -16.609 -2.686 357 HB3 HIS 52 1HB HIS 52 -9.784 -16.945 -2.686 358 HD1 HIS 52 1HD HIS 52 -7.205 -16.010 -4.948 359 HD2 HIS 52 2HD HIS 52 -11.164 -14.875 -4.412 360 HE1 HIS 52 1HE HIS 52 -7.934 -14.994 -7.130 Start of MODEL 11 1 H1 ALA 1 H ALA 1 -1.352 -7.389 -13.820 2 HA ALA 1 HA ALA 1 -3.771 -6.785 -13.679 3 HB1 ALA 1 1HB ALA 1 -4.342 -8.072 -11.664 4 HB2 ALA 1 2HB ALA 1 -2.661 -7.998 -11.143 5 HB3 ALA 1 3HB ALA 1 -3.091 -8.876 -12.611 6 H HIS 2 H HIS 2 -5.366 -5.533 -12.596 7 HA HIS 2 HA HIS 2 -4.253 -3.373 -11.023 8 HB2 HIS 2 2HB HIS 2 -5.953 -2.851 -12.790 9 HB3 HIS 2 1HB HIS 2 -7.137 -3.794 -11.888 10 HD1 HIS 2 1HD HIS 2 -8.196 -2.651 -9.741 11 HD2 HIS 2 2HD HIS 2 -5.252 -0.388 -11.653 12 HE1 HIS 2 1HE HIS 2 -8.289 -0.385 -8.704 13 H CYS 3 H CYS 3 -4.205 -3.452 -8.958 14 HA CYS 3 HA CYS 3 -5.454 -5.668 -7.565 15 HB2 CYS 3 2HB CYS 3 -3.668 -3.564 -6.443 16 HB3 CYS 3 1HB CYS 3 -3.849 -5.238 -5.920 17 H ASP 4 H ASP 4 -7.359 -5.347 -6.555 18 HA ASP 4 HA ASP 4 -8.080 -2.609 -5.730 19 HB2 ASP 4 2HB ASP 4 -9.871 -4.863 -6.617 20 HB3 ASP 4 1HB ASP 4 -10.471 -3.435 -5.803 21 H HIS 5 H HIS 5 -7.859 -5.930 -4.687 22 HA HIS 5 HA HIS 5 -9.412 -5.668 -2.322 23 HB2 HIS 5 2HB HIS 5 -7.263 -7.666 -3.018 24 HB3 HIS 5 1HB HIS 5 -8.275 -7.755 -1.588 25 HD1 HIS 5 1HD HIS 5 -8.214 -8.492 -5.210 26 HD2 HIS 5 2HD HIS 5 -10.953 -8.427 -2.094 27 HE1 HIS 5 1HE HIS 5 -10.183 -9.865 -5.984 28 H PHE 6 H PHE 6 -8.910 -4.495 -0.641 29 HA PHE 6 HA PHE 6 -6.251 -3.716 -0.002 30 HB2 PHE 6 2HB PHE 6 -8.095 -2.262 0.625 31 HB3 PHE 6 1HB PHE 6 -8.867 -3.565 1.515 32 HD1 PHE 6 1HD PHE 6 -8.415 -3.903 3.767 33 HD2 PHE 6 2HD PHE 6 -5.870 -1.364 1.489 34 HE1 PHE 6 1HE PHE 6 -7.300 -3.189 5.826 35 HE2 PHE 6 2HE PHE 6 -4.752 -0.645 3.556 36 HZ PHE 6 HZ PHE 6 -5.463 -1.556 5.724 37 H LEU 7 H LEU 7 -4.861 -5.065 0.787 38 HA LEU 7 HA LEU 7 -5.761 -7.522 2.079 39 HB2 LEU 7 2HB LEU 7 -3.072 -6.617 1.129 40 HB3 LEU 7 1HB LEU 7 -3.347 -8.168 1.873 41 HG LEU 7 HG LEU 7 -4.449 -7.184 -0.762 42 HD11 LEU 7 1HD1 LEU 7 -2.487 -9.344 -0.073 43 HD12 LEU 7 2HD1 LEU 7 -2.130 -7.798 -0.847 44 HD13 LEU 7 3HD1 LEU 7 -3.110 -9.001 -1.685 45 HD21 LEU 7 1HD2 LEU 7 -4.924 -9.821 0.636 46 HD22 LEU 7 2HD2 LEU 7 -5.383 -9.447 -1.023 47 HD23 LEU 7 3HD2 LEU 7 -6.136 -8.578 0.310 48 H GLY 8 H GLY 8 -3.853 -4.672 2.728 49 HA2 GLY 8 2HA GLY 8 -4.251 -4.665 5.476 50 HA3 GLY 8 1HA GLY 8 -2.728 -5.467 5.127 51 H GLU 9 H GLU 9 -2.464 -3.168 6.420 52 HA GLU 9 HA GLU 9 -1.695 -1.322 4.287 53 HB2 GLU 9 2HB GLU 9 -1.644 0.454 5.957 54 HB3 GLU 9 1HB GLU 9 -3.212 -0.328 5.961 55 HG2 GLU 9 2HG GLU 9 -2.706 -1.478 7.987 56 HG3 GLU 9 1HG GLU 9 -1.026 -0.942 7.925 57 H ALA 10 H ALA 10 0.374 -0.179 4.693 58 HA ALA 10 HA ALA 10 2.280 -1.846 6.179 59 HB1 ALA 10 1HB ALA 10 2.452 -2.411 3.796 60 HB2 ALA 10 2HB ALA 10 3.907 -1.592 4.364 61 HB3 ALA 10 3HB ALA 10 2.714 -0.710 3.411 62 HA PRO 11 HA PRO 11 3.607 2.193 7.543 63 HB2 PRO 11 2HB PRO 11 5.880 1.474 8.817 64 HB3 PRO 11 1HB PRO 11 4.281 1.145 9.493 65 HG2 PRO 11 2HG PRO 11 6.181 -0.693 8.121 66 HG3 PRO 11 1HG PRO 11 5.065 -1.022 9.453 67 HD2 PRO 11 2HD PRO 11 4.624 -1.683 6.799 68 HD3 PRO 11 1HD PRO 11 3.368 -1.537 8.043 69 H VAL 12 H VAL 12 4.337 3.557 5.988 70 HA VAL 12 HA VAL 12 7.041 3.174 4.913 71 HB VAL 12 HB VAL 12 4.679 4.101 3.245 72 HG11 VAL 12 1HG1 VAL 12 7.483 3.393 2.414 73 HG12 VAL 12 2HG1 VAL 12 6.844 5.019 2.583 74 HG13 VAL 12 3HG1 VAL 12 6.187 3.939 1.347 75 HG21 VAL 12 1HG2 VAL 12 4.414 1.725 3.703 76 HG22 VAL 12 2HG2 VAL 12 6.064 1.432 3.156 77 HG23 VAL 12 3HG2 VAL 12 4.842 1.988 2.011 78 H TYR 13 H TYR 13 8.164 5.027 5.400 79 HA TYR 13 HA TYR 13 6.890 7.529 4.833 80 HB2 TYR 13 2HB TYR 13 6.431 7.141 7.295 81 HB3 TYR 13 1HB TYR 13 8.175 7.150 7.558 82 HD1 TYR 13 1HD TYR 13 5.310 9.202 6.460 83 HD2 TYR 13 2HD TYR 13 9.396 9.225 7.651 84 HE1 TYR 13 1HE TYR 13 5.251 11.642 6.570 85 HE2 TYR 13 2HE TYR 13 9.349 11.677 7.774 86 HH TYR 13 HH TYR 13 6.462 13.480 7.679 87 HA PRO 14 HA PRO 14 7.368 9.511 4.278 88 HB2 PRO 14 2HB PRO 14 8.150 10.426 1.813 89 HB3 PRO 14 1HB PRO 14 8.641 11.167 3.335 90 HG2 PRO 14 2HG PRO 14 10.170 9.340 1.548 91 HG3 PRO 14 1HG PRO 14 10.744 10.692 2.529 92 HD2 PRO 14 2HD PRO 14 11.039 8.060 3.223 93 HD3 PRO 14 1HD PRO 14 10.986 9.390 4.391 94 H CYS 15 H CYS 15 5.502 8.967 3.301 95 HA CYS 15 HA CYS 15 5.442 6.414 2.009 96 HB2 CYS 15 2HB CYS 15 3.849 7.261 3.815 97 HB3 CYS 15 1HB CYS 15 3.107 8.239 2.559 98 H LYS 16 H LYS 16 6.066 6.440 -0.070 99 HA LYS 16 HA LYS 16 4.766 8.294 -1.945 100 HB2 LYS 16 2HB LYS 16 7.347 8.055 -1.708 101 HB3 LYS 16 1HB LYS 16 7.131 6.500 -2.498 102 HG2 LYS 16 2HG LYS 16 7.744 8.026 -4.176 103 HG3 LYS 16 1HG LYS 16 6.004 7.776 -4.367 104 HD2 LYS 16 2HD LYS 16 5.622 9.804 -2.995 105 HD3 LYS 16 1HD LYS 16 7.358 10.065 -2.977 106 HE2 LYS 16 2HE LYS 16 6.441 11.461 -4.704 107 HE3 LYS 16 1HE LYS 16 7.328 10.145 -5.466 108 HZ1 LYS 16 1HZ LYS 16 5.210 10.500 -6.565 109 HZ2 LYS 16 2HZ LYS 16 4.399 10.317 -5.125 110 HZ3 LYS 16 3HZ LYS 16 5.157 8.995 -5.805 111 H GLU 17 H GLU 17 3.867 7.202 -3.926 112 HA GLU 17 HA GLU 17 2.595 4.761 -3.246 113 HB2 GLU 17 2HB GLU 17 1.497 4.819 -5.365 114 HB3 GLU 17 1HB GLU 17 1.516 6.441 -4.716 115 HG2 GLU 17 2HG GLU 17 3.364 5.409 -6.862 116 HG3 GLU 17 1HG GLU 17 1.865 6.306 -7.098 117 H LYS 18 H LYS 18 5.273 5.565 -5.347 118 HA LYS 18 HA LYS 18 5.666 2.934 -6.323 119 HB2 LYS 18 2HB LYS 18 7.663 5.171 -6.007 120 HB3 LYS 18 1HB LYS 18 7.966 3.681 -6.888 121 HG2 LYS 18 2HG LYS 18 6.161 4.240 -8.440 122 HG3 LYS 18 1HG LYS 18 5.883 5.745 -7.558 123 HD2 LYS 18 2HD LYS 18 8.166 6.449 -8.043 124 HD3 LYS 18 1HD LYS 18 8.447 4.949 -8.923 125 HE2 LYS 18 2HE LYS 18 6.691 5.557 -10.516 126 HE3 LYS 18 1HE LYS 18 6.404 7.050 -9.627 127 HZ1 LYS 18 1HZ LYS 18 7.818 7.397 -11.555 128 HZ2 LYS 18 2HZ LYS 18 8.961 6.319 -10.934 129 HZ3 LYS 18 3HZ LYS 18 8.628 7.755 -10.116 130 H ALA 19 H ALA 19 6.752 4.584 -3.459 131 HA ALA 19 HA ALA 19 8.567 2.628 -2.537 132 HB1 ALA 19 1HB ALA 19 8.310 3.712 -0.348 133 HB2 ALA 19 2HB ALA 19 6.912 4.600 -0.954 134 HB3 ALA 19 3HB ALA 19 8.512 4.911 -1.626 135 H CYS 20 H CYS 20 5.134 3.236 -1.917 136 HA CYS 20 HA CYS 20 4.673 1.050 -0.268 137 HB2 CYS 20 2HB CYS 20 2.918 2.679 -2.033 138 HB3 CYS 20 1HB CYS 20 2.287 1.271 -1.187 139 H LYS 21 H LYS 21 4.537 1.272 -3.781 140 HA LYS 21 HA LYS 21 3.538 -1.324 -4.167 141 HB2 LYS 21 2HB LYS 21 3.536 0.476 -5.890 142 HB3 LYS 21 1HB LYS 21 5.270 0.300 -6.040 143 HG2 LYS 21 2HG LYS 21 5.059 -1.880 -6.973 144 HG3 LYS 21 1HG LYS 21 3.341 -1.944 -6.588 145 HD2 LYS 21 2HD LYS 21 3.673 -1.503 -8.960 146 HD3 LYS 21 1HD LYS 21 2.918 -0.122 -8.177 147 HE2 LYS 21 2HE LYS 21 4.617 0.592 -9.750 148 HE3 LYS 21 1HE LYS 21 5.099 1.018 -8.109 149 HZ1 LYS 21 1HZ LYS 21 6.089 -1.326 -9.656 150 HZ2 LYS 21 2HZ LYS 21 6.569 -0.907 -8.102 151 HZ3 LYS 21 3HZ LYS 21 6.931 0.103 -9.386 152 H SER 22 H SER 22 6.596 -0.244 -3.208 153 HA SER 22 HA SER 22 7.955 -2.727 -3.817 154 HB2 SER 22 2HB SER 22 9.211 -0.636 -4.050 155 HB3 SER 22 1HB SER 22 8.812 -0.178 -2.401 156 HG SER 22 HG SER 22 10.145 -2.601 -2.801 157 H VAL 23 H VAL 23 7.116 -0.788 -0.937 158 HA VAL 23 HA VAL 23 7.933 -2.670 0.966 159 HB VAL 23 HB VAL 23 5.973 -0.381 1.300 160 HG11 VAL 23 1HG1 VAL 23 6.536 -0.512 3.707 161 HG12 VAL 23 2HG1 VAL 23 7.490 -1.956 3.380 162 HG13 VAL 23 3HG1 VAL 23 5.750 -1.978 3.123 163 HG21 VAL 23 1HG2 VAL 23 8.937 -0.557 1.810 164 HG22 VAL 23 2HG2 VAL 23 7.926 0.835 2.183 165 HG23 VAL 23 3HG2 VAL 23 8.162 0.338 0.507 166 H CYS 24 H CYS 24 4.758 -2.219 -0.534 167 HA CYS 24 HA CYS 24 3.455 -3.984 1.209 168 HB2 CYS 24 2HB CYS 24 2.741 -3.014 -1.543 169 HB3 CYS 24 1HB CYS 24 1.716 -4.119 -0.630 170 H LYS 25 H LYS 25 5.484 -4.593 -1.540 171 HA LYS 25 HA LYS 25 4.569 -7.331 -1.751 172 HB2 LYS 25 2HB LYS 25 6.884 -5.922 -3.088 173 HB3 LYS 25 1HB LYS 25 6.349 -7.554 -3.456 174 HG2 LYS 25 2HG LYS 25 4.157 -6.619 -4.146 175 HG3 LYS 25 1HG LYS 25 4.818 -5.002 -3.894 176 HD2 LYS 25 2HD LYS 25 6.576 -5.484 -5.523 177 HD3 LYS 25 1HD LYS 25 5.876 -7.078 -5.805 178 HE2 LYS 25 2HE LYS 25 3.775 -5.960 -6.518 179 HE3 LYS 25 1HE LYS 25 4.590 -4.405 -6.353 180 HZ1 LYS 25 1HZ LYS 25 4.666 -5.128 -8.642 181 HZ2 LYS 25 2HZ LYS 25 5.324 -6.606 -8.183 182 HZ3 LYS 25 3HZ LYS 25 6.227 -5.195 -7.991 183 H GLU 26 H GLU 26 6.815 -5.500 -0.002 184 HA GLU 26 HA GLU 26 8.673 -7.517 0.666 185 HB2 GLU 26 2HB GLU 26 9.213 -5.158 0.672 186 HB3 GLU 26 1HB GLU 26 7.899 -4.826 1.781 187 HG2 GLU 26 2HG GLU 26 9.898 -4.716 2.964 188 HG3 GLU 26 1HG GLU 26 9.033 -6.189 3.436 189 H HIS 27 H HIS 27 5.845 -5.982 2.107 190 HA HIS 27 HA HIS 27 5.923 -7.643 4.446 191 HB2 HIS 27 2HB HIS 27 4.034 -5.485 3.548 192 HB3 HIS 27 1HB HIS 27 3.681 -6.485 4.946 193 HD1 HIS 27 1HD HIS 27 4.357 -5.370 7.077 194 HD2 HIS 27 2HD HIS 27 6.752 -4.243 3.876 195 HE1 HIS 27 1HE HIS 27 6.050 -3.770 8.016 196 H TYR 28 H TYR 28 3.870 -7.478 1.536 197 HA TYR 28 HA TYR 28 2.501 -9.875 2.512 198 HB2 TYR 28 2HB TYR 28 1.400 -7.640 0.779 199 HB3 TYR 28 1HB TYR 28 0.495 -9.055 1.296 200 HD1 TYR 28 1HD TYR 28 1.850 -5.807 2.291 201 HD2 TYR 28 2HD TYR 28 -0.292 -9.231 3.644 202 HE1 TYR 28 1HE TYR 28 1.209 -4.592 4.312 203 HE2 TYR 28 2HE TYR 28 -0.951 -7.995 5.682 204 HH TYR 28 HH TYR 28 -0.426 -4.631 6.086 205 H HIS 29 H HIS 29 2.016 -11.435 0.929 206 HA HIS 29 HA HIS 29 3.919 -11.376 -1.274 207 HB2 HIS 29 2HB HIS 29 2.343 -13.671 -0.114 208 HB3 HIS 29 1HB HIS 29 3.350 -13.809 -1.544 209 HD1 HIS 29 1HD HIS 29 3.523 -13.897 2.132 210 HD2 HIS 29 2HD HIS 29 6.129 -13.353 -1.053 211 HE1 HIS 29 1HE HIS 29 5.836 -14.277 3.050 212 H HIS 30 H HIS 30 0.560 -11.124 -0.771 213 HA HIS 30 HA HIS 30 0.027 -11.656 -3.603 214 HB2 HIS 30 2HB HIS 30 -1.862 -11.300 -1.274 215 HB3 HIS 30 1HB HIS 30 -2.395 -11.436 -2.939 216 HD1 HIS 30 1HD HIS 30 -3.026 -13.753 -3.615 217 HD2 HIS 30 2HD HIS 30 -0.293 -13.698 -0.474 218 HE1 HIS 30 1HE HIS 30 -2.672 -16.164 -2.941 219 H ALA 31 H ALA 31 0.849 -9.116 -1.728 220 HA ALA 31 HA ALA 31 -0.950 -7.161 -2.827 221 HB1 ALA 31 1HB ALA 31 0.413 -5.506 -1.683 222 HB2 ALA 31 2HB ALA 31 1.611 -6.741 -1.292 223 HB3 ALA 31 3HB ALA 31 -0.010 -6.826 -0.596 224 H CYS 32 H CYS 32 -0.774 -6.238 -4.684 225 HA CYS 32 HA CYS 32 1.805 -6.352 -6.059 226 HB2 CYS 32 2HB CYS 32 0.292 -6.266 -8.150 227 HB3 CYS 32 1HB CYS 32 0.420 -7.780 -7.262 228 H LYS 33 H LYS 33 -0.412 -4.287 -4.647 229 HA LYS 33 HA LYS 33 0.736 -1.995 -6.018 230 HB2 LYS 33 2HB LYS 33 -1.388 -2.556 -7.197 231 HB3 LYS 33 1HB LYS 33 -2.223 -2.477 -5.659 232 HG2 LYS 33 2HG LYS 33 -1.722 -0.091 -5.507 233 HG3 LYS 33 1HG LYS 33 -0.875 -0.184 -7.052 234 HD2 LYS 33 2HD LYS 33 -2.950 -0.869 -8.157 235 HD3 LYS 33 1HD LYS 33 -3.802 -0.782 -6.611 236 HE2 LYS 33 2HE LYS 33 -3.271 1.591 -6.448 237 HE3 LYS 33 1HE LYS 33 -2.409 1.517 -7.977 238 HZ1 LYS 33 1HZ LYS 33 -5.316 1.017 -7.598 239 HZ2 LYS 33 2HZ LYS 33 -4.488 1.007 -9.087 240 HZ3 LYS 33 3HZ LYS 33 -4.624 2.427 -8.197 241 H GLY 34 H GLY 34 0.608 -0.116 -4.689 242 HA2 GLY 34 2HA GLY 34 -0.615 -0.323 -2.092 243 HA3 GLY 34 1HA GLY 34 1.145 -0.203 -2.108 244 H GLU 35 H GLU 35 -1.330 1.649 -1.524 245 HA GLU 35 HA GLU 35 -0.076 3.971 -2.791 246 HB2 GLU 35 2HB GLU 35 -3.065 3.540 -2.679 247 HB3 GLU 35 1HB GLU 35 -2.254 4.988 -3.247 248 HG2 GLU 35 2HG GLU 35 -1.189 3.619 -5.021 249 HG3 GLU 35 1HG GLU 35 -2.183 2.262 -4.499 250 H CYS 36 H CYS 36 -0.158 5.840 -1.619 251 HA CYS 36 HA CYS 36 -0.719 5.492 1.196 252 HB2 CYS 36 2HB CYS 36 0.445 7.832 -0.291 253 HB3 CYS 36 1HB CYS 36 0.455 7.584 1.447 254 H GLU 37 H GLU 37 -2.633 5.975 1.899 255 HA GLU 37 HA GLU 37 -4.190 8.060 0.548 256 HB2 GLU 37 2HB GLU 37 -5.138 5.471 1.794 257 HB3 GLU 37 1HB GLU 37 -6.197 6.736 1.187 258 HG2 GLU 37 2HG GLU 37 -4.171 5.316 -0.524 259 HG3 GLU 37 1HG GLU 37 -5.840 4.781 -0.365 260 H TYR 38 H TYR 38 -5.480 9.313 1.964 261 HA TYR 38 HA TYR 38 -4.158 9.553 4.540 262 HB2 TYR 38 2HB TYR 38 -5.864 11.475 2.978 263 HB3 TYR 38 1HB TYR 38 -5.264 11.799 4.600 264 HD1 TYR 38 1HD TYR 38 -3.019 12.458 4.964 265 HD2 TYR 38 2HD TYR 38 -4.252 11.244 1.082 266 HE1 TYR 38 1HE TYR 38 -0.923 13.304 4.040 267 HE2 TYR 38 2HE TYR 38 -2.165 12.073 0.145 268 HH TYR 38 HH TYR 38 -0.394 13.772 0.753 269 H HIS 39 H HIS 39 -5.184 9.565 6.445 270 HA HIS 39 HA HIS 39 -8.062 9.104 6.374 271 HB2 HIS 39 2HB HIS 39 -6.833 6.935 6.733 272 HB3 HIS 39 1HB HIS 39 -6.112 7.629 8.178 273 HD1 HIS 39 1HD HIS 39 -8.961 5.630 7.105 274 HD2 HIS 39 2HD HIS 39 -8.154 8.312 10.174 275 HE1 HIS 39 1HE HIS 39 -10.709 5.217 8.840 276 H GLY 40 H GLY 40 -8.383 11.234 6.905 277 HA2 GLY 40 2HA GLY 40 -8.942 12.818 8.482 278 HA3 GLY 40 1HA GLY 40 -8.159 11.826 9.703 279 H ARG 41 H ARG 41 -5.744 11.787 9.559 280 HA ARG 41 HA ARG 41 -4.748 14.472 8.845 281 HB2 ARG 41 2HB ARG 41 -3.981 12.891 11.313 282 HB3 ARG 41 1HB ARG 41 -3.310 14.444 10.843 283 HG2 ARG 41 2HG ARG 41 -5.511 15.479 11.129 284 HG3 ARG 41 1HG ARG 41 -6.175 13.911 11.589 285 HD2 ARG 41 2HD ARG 41 -4.575 13.849 13.489 286 HD3 ARG 41 1HD ARG 41 -4.052 15.473 13.050 287 HE ARG 41 HE ARG 41 -6.646 15.866 13.297 288 HH11 ARG 41 1HH1 ARG 41 -4.400 14.239 15.485 289 HH12 ARG 41 2HH1 ARG 41 -5.358 14.448 16.874 290 HH21 ARG 41 1HH2 ARG 41 -7.951 16.196 15.186 291 HH22 ARG 41 2HH2 ARG 41 -7.463 15.571 16.691 292 H GLU 42 H GLU 42 -3.625 11.259 9.850 293 HA GLU 42 HA GLU 42 -1.138 11.610 8.468 294 HB2 GLU 42 2HB GLU 42 -2.255 9.341 10.101 295 HB3 GLU 42 1HB GLU 42 -0.670 9.323 9.350 296 HG2 GLU 42 2HG GLU 42 -1.588 11.353 11.373 297 HG3 GLU 42 1HG GLU 42 -0.581 9.946 11.725 298 H VAL 43 H VAL 43 -0.294 10.064 7.014 299 HA VAL 43 HA VAL 43 -2.364 9.066 5.237 300 HB VAL 43 HB VAL 43 -0.729 10.730 4.303 301 HG11 VAL 43 1HG1 VAL 43 1.523 10.011 3.717 302 HG12 VAL 43 2HG1 VAL 43 1.282 8.547 4.670 303 HG13 VAL 43 3HG1 VAL 43 1.279 10.130 5.463 304 HG21 VAL 43 1HG2 VAL 43 -0.715 8.005 3.062 305 HG22 VAL 43 2HG2 VAL 43 -0.245 9.497 2.238 306 HG23 VAL 43 3HG2 VAL 43 -1.901 9.284 2.806 307 H HIS 44 H HIS 44 -2.466 6.953 4.754 308 HA HIS 44 HA HIS 44 -0.494 5.238 6.037 309 HB2 HIS 44 2HB HIS 44 -3.497 4.932 5.984 310 HB3 HIS 44 1HB HIS 44 -2.433 3.563 6.276 311 HD1 HIS 44 1HD HIS 44 -2.096 3.109 8.726 312 HD2 HIS 44 2HD HIS 44 -2.799 7.132 7.927 313 HE1 HIS 44 1HE HIS 44 -2.095 4.272 10.959 314 H CYS 45 H CYS 45 0.170 3.549 4.961 315 HA CYS 45 HA CYS 45 -0.238 3.636 2.092 316 HB2 CYS 45 2HB CYS 45 2.040 3.566 2.934 317 HB3 CYS 45 1HB CYS 45 1.684 2.103 3.841 318 H HIS 46 H HIS 46 -1.774 2.417 1.251 319 HA HIS 46 HA HIS 46 -2.671 0.081 2.743 320 HB2 HIS 46 2HB HIS 46 -4.049 1.720 0.607 321 HB3 HIS 46 1HB HIS 46 -4.737 0.294 1.369 322 HD1 HIS 46 1HD HIS 46 -5.984 3.260 1.549 323 HD2 HIS 46 2HD HIS 46 -3.707 1.345 4.463 324 HE1 HIS 46 1HE HIS 46 -6.572 4.345 3.711 325 H CYS 47 H CYS 47 -2.290 -1.871 1.979 326 HA CYS 47 HA CYS 47 -0.998 -2.118 -0.603 327 HB2 CYS 47 2HB CYS 47 -1.347 -4.159 1.602 328 HB3 CYS 47 1HB CYS 47 -0.324 -4.295 0.183 329 H TYR 48 H TYR 48 -1.968 -2.943 -2.265 330 HA TYR 48 HA TYR 48 -4.568 -4.247 -1.895 331 HB2 TYR 48 2HB TYR 48 -3.598 -2.677 -4.290 332 HB3 TYR 48 1HB TYR 48 -5.191 -3.384 -4.083 333 HD1 TYR 48 1HD TYR 48 -3.059 -0.549 -3.443 334 HD2 TYR 48 2HD TYR 48 -6.735 -2.395 -2.359 335 HE1 TYR 48 1HE TYR 48 -3.820 1.557 -2.484 336 HE2 TYR 48 2HE TYR 48 -7.509 -0.288 -1.392 337 HH TYR 48 HH TYR 48 -6.597 1.777 -0.520 338 H GLY 49 H GLY 49 -4.920 -6.073 -3.100 339 HA2 GLY 49 2HA GLY 49 -3.133 -6.995 -5.117 340 HA3 GLY 49 1HA GLY 49 -2.857 -7.805 -3.582 341 H ASP 50 H ASP 50 -3.552 -9.761 -4.316 342 HA ASP 50 HA ASP 50 -6.417 -9.890 -4.864 343 HB2 ASP 50 2HB ASP 50 -6.052 -12.098 -5.872 344 HB3 ASP 50 1HB ASP 50 -5.079 -10.883 -6.678 345 H TYR 51 H TYR 51 -7.687 -11.019 -3.587 346 HA TYR 51 HA TYR 51 -6.476 -11.987 -1.127 347 HB2 TYR 51 2HB TYR 51 -8.330 -10.314 -0.992 348 HB3 TYR 51 1HB TYR 51 -9.391 -11.467 -1.790 349 HD1 TYR 51 1HD TYR 51 -10.333 -13.323 -0.567 350 HD2 TYR 51 2HD TYR 51 -7.567 -10.697 1.311 351 HE1 TYR 51 1HE TYR 51 -10.936 -14.258 1.609 352 HE2 TYR 51 2HE TYR 51 -8.158 -11.625 3.497 353 HH TYR 51 HH TYR 51 -9.983 -14.481 3.852 354 H HIS 52 H HIS 52 -5.976 -14.042 -1.240 355 HA HIS 52 HA HIS 52 -7.859 -15.894 -2.502 356 HB2 HIS 52 2HB HIS 52 -5.725 -15.382 -3.855 357 HB3 HIS 52 1HB HIS 52 -4.849 -16.168 -2.555 358 HD1 HIS 52 1HD HIS 52 -5.742 -16.957 -5.772 359 HD2 HIS 52 2HD HIS 52 -6.396 -18.892 -2.163 360 HE1 HIS 52 1HE HIS 52 -6.147 -19.371 -6.353 Start of MODEL 12 1 H1 ALA 1 H ALA 1 -5.862 -11.888 -11.436 2 HA ALA 1 HA ALA 1 -4.018 -10.347 -11.574 3 HB1 ALA 1 1HB ALA 1 -5.774 -9.934 -13.984 4 HB2 ALA 1 2HB ALA 1 -4.640 -11.267 -13.750 5 HB3 ALA 1 3HB ALA 1 -4.044 -9.616 -13.902 6 H HIS 2 H HIS 2 -6.510 -8.996 -10.219 7 HA HIS 2 HA HIS 2 -5.718 -6.285 -10.943 8 HB2 HIS 2 2HB HIS 2 -8.501 -7.244 -10.250 9 HB3 HIS 2 1HB HIS 2 -8.035 -5.550 -10.278 10 HD1 HIS 2 1HD HIS 2 -9.347 -8.181 -12.406 11 HD2 HIS 2 2HD HIS 2 -7.162 -4.689 -12.939 12 HE1 HIS 2 1HE HIS 2 -9.561 -7.604 -14.837 13 H CYS 3 H CYS 3 -4.984 -5.134 -9.351 14 HA CYS 3 HA CYS 3 -4.891 -6.321 -6.724 15 HB2 CYS 3 2HB CYS 3 -3.796 -3.661 -7.611 16 HB3 CYS 3 1HB CYS 3 -3.291 -4.637 -6.234 17 H ASP 4 H ASP 4 -7.051 -6.140 -6.173 18 HA ASP 4 HA ASP 4 -7.962 -3.383 -5.636 19 HB2 ASP 4 2HB ASP 4 -9.284 -4.227 -7.447 20 HB3 ASP 4 1HB ASP 4 -9.601 -5.729 -6.592 21 H HIS 5 H HIS 5 -7.435 -6.500 -4.347 22 HA HIS 5 HA HIS 5 -9.254 -6.269 -2.154 23 HB2 HIS 5 2HB HIS 5 -6.945 -8.132 -2.677 24 HB3 HIS 5 1HB HIS 5 -7.900 -8.187 -1.205 25 HD1 HIS 5 1HD HIS 5 -7.931 -9.277 -4.781 26 HD2 HIS 5 2HD HIS 5 -10.568 -9.027 -1.564 27 HE1 HIS 5 1HE HIS 5 -9.856 -10.742 -5.354 28 H PHE 6 H PHE 6 -8.995 -4.927 -0.540 29 HA PHE 6 HA PHE 6 -6.525 -3.744 0.199 30 HB2 PHE 6 2HB PHE 6 -9.175 -3.990 1.650 31 HB3 PHE 6 1HB PHE 6 -7.793 -3.168 2.352 32 HD1 PHE 6 1HD PHE 6 -10.225 -3.062 -0.454 33 HD2 PHE 6 2HD PHE 6 -7.289 -0.949 1.775 34 HE1 PHE 6 1HE PHE 6 -10.924 -0.954 -1.512 35 HE2 PHE 6 2HE PHE 6 -7.983 1.140 0.713 36 HZ PHE 6 HZ PHE 6 -9.811 1.136 -0.939 37 H LEU 7 H LEU 7 -4.916 -4.895 0.955 38 HA LEU 7 HA LEU 7 -5.372 -7.397 2.305 39 HB2 LEU 7 2HB LEU 7 -2.792 -5.944 1.777 40 HB3 LEU 7 1HB LEU 7 -2.941 -7.592 2.344 41 HG LEU 7 HG LEU 7 -3.771 -6.551 -0.362 42 HD11 LEU 7 1HD1 LEU 7 -1.576 -8.409 0.490 43 HD12 LEU 7 2HD1 LEU 7 -1.387 -6.748 -0.072 44 HD13 LEU 7 3HD1 LEU 7 -1.983 -7.989 -1.172 45 HD21 LEU 7 1HD2 LEU 7 -3.932 -9.342 0.773 46 HD22 LEU 7 2HD2 LEU 7 -4.226 -8.900 -0.906 47 HD23 LEU 7 3HD2 LEU 7 -5.299 -8.305 0.359 48 H GLY 8 H GLY 8 -4.131 -4.205 3.116 49 HA2 GLY 8 2HA GLY 8 -4.994 -4.233 5.741 50 HA3 GLY 8 1HA GLY 8 -3.353 -4.841 5.716 51 H GLU 9 H GLU 9 -3.185 -2.816 7.040 52 HA GLU 9 HA GLU 9 -2.650 -0.489 5.329 53 HB2 GLU 9 2HB GLU 9 -3.160 -0.652 8.300 54 HB3 GLU 9 1HB GLU 9 -2.680 0.801 7.447 55 HG2 GLU 9 2HG GLU 9 -4.756 0.720 6.166 56 HG3 GLU 9 1HG GLU 9 -5.229 -0.732 7.047 57 H ALA 10 H ALA 10 -0.570 -0.265 4.913 58 HA ALA 10 HA ALA 10 1.324 -1.040 7.004 59 HB1 ALA 10 1HB ALA 10 1.643 -2.325 4.943 60 HB2 ALA 10 2HB ALA 10 3.008 -1.263 5.305 61 HB3 ALA 10 3HB ALA 10 1.857 -0.811 4.041 62 HA PRO 11 HA PRO 11 2.032 3.336 7.151 63 HB2 PRO 11 2HB PRO 11 3.991 3.290 9.023 64 HB3 PRO 11 1HB PRO 11 2.290 3.058 9.436 65 HG2 PRO 11 2HG PRO 11 4.456 1.031 9.119 66 HG3 PRO 11 1HG PRO 11 3.133 1.077 10.299 67 HD2 PRO 11 2HD PRO 11 3.180 -0.474 8.040 68 HD3 PRO 11 1HD PRO 11 1.690 0.041 8.845 69 H VAL 12 H VAL 12 3.033 4.136 5.373 70 HA VAL 12 HA VAL 12 5.846 3.422 4.997 71 HB VAL 12 HB VAL 12 3.839 4.121 2.830 72 HG11 VAL 12 1HG1 VAL 12 5.665 3.634 1.252 73 HG12 VAL 12 2HG1 VAL 12 6.752 3.344 2.606 74 HG13 VAL 12 3HG1 VAL 12 6.092 4.954 2.338 75 HG21 VAL 12 1HG2 VAL 12 3.511 1.863 3.703 76 HG22 VAL 12 2HG2 VAL 12 5.224 1.519 3.444 77 HG23 VAL 12 3HG2 VAL 12 4.170 1.814 2.066 78 H TYR 13 H TYR 13 7.158 5.049 5.241 79 HA TYR 13 HA TYR 13 6.310 7.669 4.381 80 HB2 TYR 13 2HB TYR 13 5.860 7.449 6.870 81 HB3 TYR 13 1HB TYR 13 7.586 7.198 7.087 82 HD1 TYR 13 1HD TYR 13 5.058 9.640 5.919 83 HD2 TYR 13 2HD TYR 13 9.063 9.045 7.220 84 HE1 TYR 13 1HE TYR 13 5.361 12.065 6.063 85 HE2 TYR 13 2HE TYR 13 9.381 11.465 7.367 86 HH TYR 13 HH TYR 13 8.460 13.483 6.512 87 HA PRO 14 HA PRO 14 7.207 9.545 3.872 88 HB2 PRO 14 2HB PRO 14 8.200 10.532 1.591 89 HB3 PRO 14 1HB PRO 14 9.017 10.806 3.138 90 HG2 PRO 14 2HG PRO 14 9.613 8.754 1.037 91 HG3 PRO 14 1HG PRO 14 10.733 9.856 1.859 92 HD2 PRO 14 2HD PRO 14 10.412 7.284 2.635 93 HD3 PRO 14 1HD PRO 14 10.761 8.582 3.794 94 H CYS 15 H CYS 15 5.703 10.082 2.081 95 HA CYS 15 HA CYS 15 4.750 7.671 0.871 96 HB2 CYS 15 2HB CYS 15 3.034 9.050 1.739 97 HB3 CYS 15 1HB CYS 15 3.677 10.476 0.928 98 H LYS 16 H LYS 16 5.527 6.966 -0.855 99 HA LYS 16 HA LYS 16 5.728 8.640 -3.206 100 HB2 LYS 16 2HB LYS 16 7.954 7.986 -1.871 101 HB3 LYS 16 1HB LYS 16 7.736 6.474 -2.742 102 HG2 LYS 16 2HG LYS 16 9.248 7.865 -3.960 103 HG3 LYS 16 1HG LYS 16 7.725 7.809 -4.854 104 HD2 LYS 16 2HD LYS 16 7.061 9.935 -3.934 105 HD3 LYS 16 1HD LYS 16 8.488 9.975 -2.910 106 HE2 LYS 16 2HE LYS 16 9.907 10.040 -4.926 107 HE3 LYS 16 1HE LYS 16 8.457 10.052 -5.928 108 HZ1 LYS 16 1HZ LYS 16 9.386 12.279 -5.578 109 HZ2 LYS 16 2HZ LYS 16 9.138 12.138 -3.923 110 HZ3 LYS 16 3HZ LYS 16 7.824 12.150 -4.974 111 H GLU 17 H GLU 17 4.925 7.404 -4.884 112 HA GLU 17 HA GLU 17 3.199 5.266 -4.208 113 HB2 GLU 17 2HB GLU 17 4.237 6.031 -6.940 114 HB3 GLU 17 1HB GLU 17 2.921 4.912 -6.639 115 HG2 GLU 17 2HG GLU 17 1.639 6.684 -5.602 116 HG3 GLU 17 1HG GLU 17 2.952 7.821 -5.905 117 H LYS 18 H LYS 18 6.292 5.338 -5.780 118 HA LYS 18 HA LYS 18 6.549 2.576 -6.229 119 HB2 LYS 18 2HB LYS 18 7.963 4.311 -7.300 120 HB3 LYS 18 1HB LYS 18 8.780 4.558 -5.764 121 HG2 LYS 18 2HG LYS 18 9.578 2.257 -5.805 122 HG3 LYS 18 1HG LYS 18 8.738 1.990 -7.332 123 HD2 LYS 18 2HD LYS 18 10.116 3.769 -8.354 124 HD3 LYS 18 1HD LYS 18 10.994 3.925 -6.829 125 HE2 LYS 18 2HE LYS 18 11.675 1.576 -6.995 126 HE3 LYS 18 1HE LYS 18 10.788 1.447 -8.511 127 HZ1 LYS 18 1HZ LYS 18 13.137 1.766 -8.882 128 HZ2 LYS 18 2HZ LYS 18 13.118 3.217 -8.029 129 HZ3 LYS 18 3HZ LYS 18 12.270 3.082 -9.480 130 H ALA 19 H ALA 19 7.539 4.582 -3.487 131 HA ALA 19 HA ALA 19 8.800 2.526 -1.997 132 HB1 ALA 19 1HB ALA 19 7.469 5.037 -0.974 133 HB2 ALA 19 2HB ALA 19 9.161 4.910 -1.468 134 HB3 ALA 19 3HB ALA 19 8.572 4.012 -0.067 135 H CYS 20 H CYS 20 5.583 3.909 -1.874 136 HA CYS 20 HA CYS 20 4.492 2.428 0.193 137 HB2 CYS 20 2HB CYS 20 3.483 4.437 -0.795 138 HB3 CYS 20 1HB CYS 20 3.190 3.564 -2.289 139 H LYS 21 H LYS 21 4.305 1.794 -3.294 140 HA LYS 21 HA LYS 21 2.975 -0.662 -3.130 141 HB2 LYS 21 2HB LYS 21 3.001 0.672 -5.139 142 HB3 LYS 21 1HB LYS 21 4.744 0.562 -5.243 143 HG2 LYS 21 2HG LYS 21 4.576 -1.802 -5.713 144 HG3 LYS 21 1HG LYS 21 2.814 -1.720 -5.601 145 HD2 LYS 21 2HD LYS 21 2.710 -0.257 -7.489 146 HD3 LYS 21 1HD LYS 21 4.462 -0.082 -7.519 147 HE2 LYS 21 2HE LYS 21 2.973 -2.662 -7.988 148 HE3 LYS 21 1HE LYS 21 3.588 -1.615 -9.262 149 HZ1 LYS 21 1HZ LYS 21 5.856 -1.991 -8.363 150 HZ2 LYS 21 2HZ LYS 21 5.122 -3.402 -8.878 151 HZ3 LYS 21 3HZ LYS 21 5.230 -3.083 -7.245 152 H SER 22 H SER 22 6.370 0.140 -2.828 153 HA SER 22 HA SER 22 7.275 -2.556 -3.194 154 HB2 SER 22 2HB SER 22 8.653 -0.575 -3.834 155 HB3 SER 22 1HB SER 22 8.769 -0.142 -2.133 156 HG SER 22 HG SER 22 9.812 -2.400 -3.463 157 H VAL 23 H VAL 23 6.867 -0.350 -0.417 158 HA VAL 23 HA VAL 23 7.772 -2.194 1.519 159 HB VAL 23 HB VAL 23 5.932 0.207 1.850 160 HG11 VAL 23 1HG1 VAL 23 5.678 -1.279 3.758 161 HG12 VAL 23 2HG1 VAL 23 6.611 0.143 4.242 162 HG13 VAL 23 3HG1 VAL 23 7.426 -1.388 3.931 163 HG21 VAL 23 1HG2 VAL 23 8.121 0.795 0.975 164 HG22 VAL 23 2HG2 VAL 23 8.902 -0.092 2.284 165 HG23 VAL 23 3HG2 VAL 23 7.953 1.352 2.640 166 H CYS 24 H CYS 24 4.649 -1.610 0.055 167 HA CYS 24 HA CYS 24 3.124 -3.292 1.642 168 HB2 CYS 24 2HB CYS 24 2.885 -2.540 -1.257 169 HB3 CYS 24 1HB CYS 24 1.756 -3.660 -0.501 170 H LYS 25 H LYS 25 5.517 -4.124 -0.766 171 HA LYS 25 HA LYS 25 4.708 -6.895 -0.728 172 HB2 LYS 25 2HB LYS 25 6.905 -5.445 -2.155 173 HB3 LYS 25 1HB LYS 25 6.885 -7.197 -2.058 174 HG2 LYS 25 2HG LYS 25 4.619 -7.144 -3.095 175 HG3 LYS 25 1HG LYS 25 4.847 -5.409 -3.342 176 HD2 LYS 25 2HD LYS 25 6.770 -5.799 -4.727 177 HD3 LYS 25 1HD LYS 25 6.759 -7.507 -4.328 178 HE2 LYS 25 2HE LYS 25 4.566 -6.085 -5.823 179 HE3 LYS 25 1HE LYS 25 5.843 -7.039 -6.574 180 HZ1 LYS 25 1HZ LYS 25 3.710 -8.004 -4.751 181 HZ2 LYS 25 2HZ LYS 25 5.048 -8.936 -5.209 182 HZ3 LYS 25 3HZ LYS 25 3.959 -8.432 -6.369 183 H GLU 26 H GLU 26 6.593 -4.917 1.200 184 HA GLU 26 HA GLU 26 8.268 -7.115 2.066 185 HB2 GLU 26 2HB GLU 26 7.959 -4.370 3.299 186 HB3 GLU 26 1HB GLU 26 9.198 -5.551 3.697 187 HG2 GLU 26 2HG GLU 26 8.869 -4.020 1.135 188 HG3 GLU 26 1HG GLU 26 10.187 -3.910 2.300 189 H HIS 27 H HIS 27 5.422 -5.418 2.943 190 HA HIS 27 HA HIS 27 5.107 -6.897 5.407 191 HB2 HIS 27 2HB HIS 27 3.359 -4.868 4.039 192 HB3 HIS 27 1HB HIS 27 2.829 -5.758 5.458 193 HD1 HIS 27 1HD HIS 27 3.376 -4.693 7.639 194 HD2 HIS 27 2HD HIS 27 5.796 -3.331 4.557 195 HE1 HIS 27 1HE HIS 27 4.775 -2.851 8.623 196 H TYR 28 H TYR 28 3.597 -6.912 2.181 197 HA TYR 28 HA TYR 28 2.239 -9.374 2.991 198 HB2 TYR 28 2HB TYR 28 1.198 -7.315 1.033 199 HB3 TYR 28 1HB TYR 28 0.350 -8.744 1.606 200 HD1 TYR 28 1HD TYR 28 -0.536 -8.790 3.957 201 HD2 TYR 28 2HD TYR 28 1.246 -5.303 2.292 202 HE1 TYR 28 1HE TYR 28 -1.509 -7.408 5.766 203 HE2 TYR 28 2HE TYR 28 0.283 -3.945 4.096 204 HH TYR 28 HH TYR 28 -0.975 -5.270 6.880 205 H HIS 29 H HIS 29 1.810 -10.790 1.138 206 HA HIS 29 HA HIS 29 4.014 -10.654 -0.779 207 HB2 HIS 29 2HB HIS 29 2.247 -12.946 0.053 208 HB3 HIS 29 1HB HIS 29 3.348 -13.030 -1.315 209 HD1 HIS 29 1HD HIS 29 5.776 -13.561 -0.803 210 HD2 HIS 29 2HD HIS 29 3.527 -12.657 2.566 211 HE1 HIS 29 1HE HIS 29 7.238 -14.092 1.171 212 H HIS 30 H HIS 30 0.528 -10.922 -0.638 213 HA HIS 30 HA HIS 30 0.228 -11.197 -3.483 214 HB2 HIS 30 2HB HIS 30 -1.779 -10.690 -1.289 215 HB3 HIS 30 1HB HIS 30 -2.226 -10.772 -2.985 216 HD1 HIS 30 1HD HIS 30 -2.844 -13.036 -3.805 217 HD2 HIS 30 2HD HIS 30 -0.544 -13.174 -0.354 218 HE1 HIS 30 1HE HIS 30 -2.788 -15.462 -3.106 219 H ALA 31 H ALA 31 1.129 -8.647 -1.732 220 HA ALA 31 HA ALA 31 -0.555 -6.601 -2.782 221 HB1 ALA 31 1HB ALA 31 2.158 -6.368 -1.501 222 HB2 ALA 31 2HB ALA 31 0.602 -6.281 -0.668 223 HB3 ALA 31 3HB ALA 31 1.049 -5.044 -1.843 224 H CYS 32 H CYS 32 -0.584 -6.141 -4.804 225 HA CYS 32 HA CYS 32 1.942 -6.024 -6.283 226 HB2 CYS 32 2HB CYS 32 0.373 -6.290 -8.295 227 HB3 CYS 32 1HB CYS 32 0.630 -7.708 -7.284 228 H LYS 33 H LYS 33 -0.288 -4.158 -4.778 229 HA LYS 33 HA LYS 33 0.559 -1.761 -6.148 230 HB2 LYS 33 2HB LYS 33 -1.372 -2.413 -7.485 231 HB3 LYS 33 1HB LYS 33 -2.332 -2.667 -6.052 232 HG2 LYS 33 2HG LYS 33 -2.278 -0.236 -5.619 233 HG3 LYS 33 1HG LYS 33 -1.324 -0.021 -7.092 234 HD2 LYS 33 2HD LYS 33 -3.102 -0.881 -8.452 235 HD3 LYS 33 1HD LYS 33 -4.037 -1.330 -7.030 236 HE2 LYS 33 2HE LYS 33 -4.913 0.693 -8.050 237 HE3 LYS 33 1HE LYS 33 -4.281 1.023 -6.442 238 HZ1 LYS 33 1HZ LYS 33 -2.782 1.574 -8.960 239 HZ2 LYS 33 2HZ LYS 33 -2.380 2.109 -7.387 240 HZ3 LYS 33 3HZ LYS 33 -3.733 2.681 -8.150 241 H GLY 34 H GLY 34 0.246 0.070 -4.786 242 HA2 GLY 34 2HA GLY 34 -1.049 -0.304 -2.234 243 HA3 GLY 34 1HA GLY 34 0.704 -0.095 -2.168 244 H GLU 35 H GLU 35 -1.893 1.598 -1.603 245 HA GLU 35 HA GLU 35 -0.841 3.978 -2.996 246 HB2 GLU 35 2HB GLU 35 -3.736 3.362 -2.409 247 HB3 GLU 35 1HB GLU 35 -3.133 4.875 -3.056 248 HG2 GLU 35 2HG GLU 35 -2.946 2.193 -4.417 249 HG3 GLU 35 1HG GLU 35 -4.105 3.463 -4.796 250 H CYS 36 H CYS 36 -0.661 5.849 -1.854 251 HA CYS 36 HA CYS 36 -0.567 5.731 0.990 252 HB2 CYS 36 2HB CYS 36 -0.447 8.090 -0.889 253 HB3 CYS 36 1HB CYS 36 -0.158 8.180 0.836 254 H GLU 37 H GLU 37 -2.287 5.830 2.252 255 HA GLU 37 HA GLU 37 -4.699 7.173 1.303 256 HB2 GLU 37 2HB GLU 37 -4.240 5.134 3.481 257 HB3 GLU 37 1HB GLU 37 -5.796 5.840 3.063 258 HG2 GLU 37 2HG GLU 37 -4.152 4.376 1.044 259 HG3 GLU 37 1HG GLU 37 -5.227 3.528 2.151 260 H TYR 38 H TYR 38 -4.625 9.183 1.958 261 HA TYR 38 HA TYR 38 -3.268 9.872 4.392 262 HB2 TYR 38 2HB TYR 38 -4.529 11.506 2.202 263 HB3 TYR 38 1HB TYR 38 -3.938 12.216 3.697 264 HD1 TYR 38 1HD TYR 38 -1.605 12.413 4.117 265 HD2 TYR 38 2HD TYR 38 -2.965 10.619 0.518 266 HE1 TYR 38 1HE TYR 38 0.619 12.658 3.187 267 HE2 TYR 38 2HE TYR 38 -0.707 10.851 -0.438 268 HH TYR 38 HH TYR 38 1.985 11.663 1.503 269 H HIS 39 H HIS 39 -4.244 10.045 6.227 270 HA HIS 39 HA HIS 39 -6.972 10.987 6.303 271 HB2 HIS 39 2HB HIS 39 -7.056 8.460 6.419 272 HB3 HIS 39 1HB HIS 39 -6.106 8.558 7.900 273 HD1 HIS 39 1HD HIS 39 -7.374 9.306 10.070 274 HD2 HIS 39 2HD HIS 39 -9.692 9.309 6.622 275 HE1 HIS 39 1HE HIS 39 -9.726 9.641 10.828 276 H GLY 40 H GLY 40 -6.123 12.853 6.998 277 HA2 GLY 40 2HA GLY 40 -5.624 14.375 8.611 278 HA3 GLY 40 1HA GLY 40 -5.722 13.079 9.798 279 H ARG 41 H ARG 41 -3.930 12.577 10.762 280 HA ARG 41 HA ARG 41 -1.457 13.804 9.944 281 HB2 ARG 41 2HB ARG 41 -2.035 13.896 12.267 282 HB3 ARG 41 1HB ARG 41 -2.251 12.161 12.338 283 HG2 ARG 41 2HG ARG 41 -0.196 12.832 13.433 284 HG3 ARG 41 1HG ARG 41 0.142 11.837 12.022 285 HD2 ARG 41 2HD ARG 41 0.715 13.836 10.744 286 HD3 ARG 41 1HD ARG 41 0.333 14.851 12.140 287 HE ARG 41 HE ARG 41 2.165 13.022 13.029 288 HH11 ARG 41 1HH1 ARG 41 2.188 15.500 10.504 289 HH12 ARG 41 2HH1 ARG 41 3.856 15.841 10.669 290 HH21 ARG 41 1HH2 ARG 41 4.481 13.505 13.235 291 HH22 ARG 41 2HH2 ARG 41 5.185 14.662 12.236 292 H GLU 42 H GLU 42 -2.608 10.495 10.502 293 HA GLU 42 HA GLU 42 -0.040 9.481 9.651 294 HB2 GLU 42 2HB GLU 42 -2.450 8.090 10.790 295 HB3 GLU 42 1HB GLU 42 -0.957 7.288 10.338 296 HG2 GLU 42 2HG GLU 42 -1.197 9.449 12.418 297 HG3 GLU 42 1HG GLU 42 -1.111 7.717 12.739 298 H VAL 43 H VAL 43 0.324 9.162 7.617 299 HA VAL 43 HA VAL 43 -1.842 8.318 5.884 300 HB VAL 43 HB VAL 43 -0.381 10.114 4.984 301 HG11 VAL 43 1HG1 VAL 43 1.711 9.564 6.105 302 HG12 VAL 43 2HG1 VAL 43 1.933 9.669 4.349 303 HG13 VAL 43 3HG1 VAL 43 1.824 8.092 5.132 304 HG21 VAL 43 1HG2 VAL 43 0.171 9.112 2.819 305 HG22 VAL 43 2HG2 VAL 43 -1.418 8.601 3.392 306 HG23 VAL 43 3HG2 VAL 43 -0.041 7.506 3.513 307 H HIS 44 H HIS 44 -2.137 6.284 5.429 308 HA HIS 44 HA HIS 44 0.065 4.422 5.922 309 HB2 HIS 44 2HB HIS 44 -2.896 4.007 6.406 310 HB3 HIS 44 1HB HIS 44 -1.685 2.732 6.488 311 HD1 HIS 44 1HD HIS 44 -3.439 4.987 8.633 312 HD2 HIS 44 2HD HIS 44 0.407 3.498 8.432 313 HE1 HIS 44 1HE HIS 44 -2.473 5.280 10.954 314 H CYS 45 H CYS 45 0.137 2.645 4.496 315 HA CYS 45 HA CYS 45 -1.073 3.292 1.964 316 HB2 CYS 45 2HB CYS 45 1.219 1.566 2.788 317 HB3 CYS 45 1HB CYS 45 0.457 1.378 1.213 318 H HIS 46 H HIS 46 -2.858 2.381 1.453 319 HA HIS 46 HA HIS 46 -3.502 -0.176 2.589 320 HB2 HIS 46 2HB HIS 46 -5.024 1.706 0.797 321 HB3 HIS 46 1HB HIS 46 -5.501 0.020 0.895 322 HD1 HIS 46 1HD HIS 46 -6.989 2.805 2.049 323 HD2 HIS 46 2HD HIS 46 -5.254 -0.342 4.151 324 HE1 HIS 46 1HE HIS 46 -8.165 2.718 4.259 325 H CYS 47 H CYS 47 -2.580 -1.768 1.884 326 HA CYS 47 HA CYS 47 -1.377 -1.825 -0.711 327 HB2 CYS 47 2HB CYS 47 -1.458 -3.910 1.465 328 HB3 CYS 47 1HB CYS 47 -0.381 -3.894 0.068 329 H TYR 48 H TYR 48 -2.287 -2.629 -2.410 330 HA TYR 48 HA TYR 48 -4.793 -4.092 -2.153 331 HB2 TYR 48 2HB TYR 48 -3.532 -2.661 -4.484 332 HB3 TYR 48 1HB TYR 48 -5.037 -3.561 -4.572 333 HD1 TYR 48 1HD TYR 48 -7.005 -2.714 -3.223 334 HD2 TYR 48 2HD TYR 48 -3.466 -0.433 -3.802 335 HE1 TYR 48 1HE TYR 48 -8.237 -0.691 -2.671 336 HE2 TYR 48 2HE TYR 48 -4.695 1.615 -3.235 337 HH TYR 48 HH TYR 48 -7.671 1.641 -1.769 338 H GLY 49 H GLY 49 -4.893 -6.115 -2.773 339 HA2 GLY 49 2HA GLY 49 -2.630 -7.171 -4.279 340 HA3 GLY 49 1HA GLY 49 -3.220 -8.015 -2.865 341 H ASP 50 H ASP 50 -3.192 -9.553 -4.816 342 HA ASP 50 HA ASP 50 -5.876 -9.626 -5.975 343 HB2 ASP 50 2HB ASP 50 -4.383 -8.831 -7.703 344 HB3 ASP 50 1HB ASP 50 -3.234 -10.113 -7.355 345 H TYR 51 H TYR 51 -6.750 -11.715 -6.144 346 HA TYR 51 HA TYR 51 -5.141 -13.869 -4.951 347 HB2 TYR 51 2HB TYR 51 -7.961 -13.089 -4.252 348 HB3 TYR 51 1HB TYR 51 -7.305 -14.674 -3.896 349 HD1 TYR 51 1HD TYR 51 -7.326 -11.141 -2.965 350 HD2 TYR 51 2HD TYR 51 -5.584 -14.937 -2.194 351 HE1 TYR 51 1HE TYR 51 -6.484 -10.315 -0.816 352 HE2 TYR 51 2HE TYR 51 -4.735 -14.130 -0.048 353 HH TYR 51 HH TYR 51 -5.821 -11.253 1.346 354 H HIS 52 H HIS 52 -4.871 -15.244 -6.558 355 HA HIS 52 HA HIS 52 -7.243 -16.413 -7.728 356 HB2 HIS 52 2HB HIS 52 -4.914 -15.355 -9.319 357 HB3 HIS 52 1HB HIS 52 -5.895 -16.684 -9.918 358 HD1 HIS 52 1HD HIS 52 -8.263 -16.117 -10.738 359 HD2 HIS 52 2HD HIS 52 -6.130 -12.861 -9.315 360 HE1 HIS 52 1HE HIS 52 -9.530 -14.071 -11.507 Start of MODEL 13 1 H1 ALA 1 H ALA 1 -6.183 -11.664 -9.328 2 HA ALA 1 HA ALA 1 -4.327 -9.894 -8.881 3 HB1 ALA 1 1HB ALA 1 -5.281 -10.351 -11.706 4 HB2 ALA 1 2HB ALA 1 -4.262 -11.449 -10.776 5 HB3 ALA 1 3HB ALA 1 -3.662 -9.851 -11.218 6 H HIS 2 H HIS 2 -6.708 -8.437 -8.198 7 HA HIS 2 HA HIS 2 -6.520 -6.140 -10.007 8 HB2 HIS 2 2HB HIS 2 -8.853 -7.157 -8.406 9 HB3 HIS 2 1HB HIS 2 -8.796 -5.521 -9.045 10 HD1 HIS 2 1HD HIS 2 -9.560 -9.004 -9.995 11 HD2 HIS 2 2HD HIS 2 -8.813 -5.389 -11.887 12 HE1 HIS 2 1HE HIS 2 -10.388 -9.278 -12.345 13 H CYS 3 H CYS 3 -6.134 -4.203 -9.179 14 HA CYS 3 HA CYS 3 -5.084 -4.189 -6.465 15 HB2 CYS 3 2HB CYS 3 -4.748 -2.243 -8.743 16 HB3 CYS 3 1HB CYS 3 -3.921 -2.147 -7.191 17 H ASP 4 H ASP 4 -8.015 -3.948 -7.073 18 HA ASP 4 HA ASP 4 -8.493 -1.250 -5.983 19 HB2 ASP 4 2HB ASP 4 -10.768 -1.417 -6.731 20 HB3 ASP 4 1HB ASP 4 -9.755 -1.946 -8.063 21 H HIS 5 H HIS 5 -7.932 -4.218 -4.895 22 HA HIS 5 HA HIS 5 -9.962 -4.116 -2.778 23 HB2 HIS 5 2HB HIS 5 -10.023 -6.149 -4.156 24 HB3 HIS 5 1HB HIS 5 -8.333 -6.461 -3.795 25 HD1 HIS 5 1HD HIS 5 -11.782 -6.953 -2.459 26 HD2 HIS 5 2HD HIS 5 -7.853 -7.416 -1.205 27 HE1 HIS 5 1HE HIS 5 -11.884 -8.408 -0.401 28 H PHE 6 H PHE 6 -9.326 -3.676 -0.801 29 HA PHE 6 HA PHE 6 -6.565 -3.070 -0.253 30 HB2 PHE 6 2HB PHE 6 -8.290 -1.541 0.486 31 HB3 PHE 6 1HB PHE 6 -9.120 -2.823 1.347 32 HD1 PHE 6 1HD PHE 6 -6.178 -0.585 1.365 33 HD2 PHE 6 2HD PHE 6 -8.448 -3.464 3.541 34 HE1 PHE 6 1HE PHE 6 -5.009 0.035 3.428 35 HE2 PHE 6 2HE PHE 6 -7.264 -2.839 5.599 36 HZ PHE 6 HZ PHE 6 -5.551 -1.087 5.544 37 H LEU 7 H LEU 7 -5.212 -4.519 0.531 38 HA LEU 7 HA LEU 7 -6.205 -6.976 1.790 39 HB2 LEU 7 2HB LEU 7 -3.439 -6.190 0.885 40 HB3 LEU 7 1HB LEU 7 -3.834 -7.725 1.614 41 HG LEU 7 HG LEU 7 -4.820 -6.711 -1.058 42 HD11 LEU 7 1HD1 LEU 7 -2.472 -7.339 -1.059 43 HD12 LEU 7 2HD1 LEU 7 -3.435 -8.514 -1.956 44 HD13 LEU 7 3HD1 LEU 7 -2.872 -8.893 -0.327 45 HD21 LEU 7 1HD2 LEU 7 -5.789 -8.924 -1.338 46 HD22 LEU 7 2HD2 LEU 7 -6.483 -8.136 0.084 47 HD23 LEU 7 3HD2 LEU 7 -5.254 -9.381 0.276 48 H GLY 8 H GLY 8 -3.873 -4.367 2.402 49 HA2 GLY 8 2HA GLY 8 -4.385 -4.463 5.188 50 HA3 GLY 8 1HA GLY 8 -2.838 -5.195 4.770 51 H GLU 9 H GLU 9 -2.144 -3.380 6.154 52 HA GLU 9 HA GLU 9 -1.767 -0.940 4.560 53 HB2 GLU 9 2HB GLU 9 -3.536 -0.636 6.256 54 HB3 GLU 9 1HB GLU 9 -2.408 -1.132 7.503 55 HG2 GLU 9 2HG GLU 9 -0.999 0.827 6.904 56 HG3 GLU 9 1HG GLU 9 -2.282 1.342 5.807 57 H ALA 10 H ALA 10 0.256 -0.027 4.800 58 HA ALA 10 HA ALA 10 2.102 -1.315 6.671 59 HB1 ALA 10 1HB ALA 10 3.880 -1.097 5.015 60 HB2 ALA 10 2HB ALA 10 2.732 -0.441 3.846 61 HB3 ALA 10 3HB ALA 10 2.575 -2.113 4.400 62 HA PRO 11 HA PRO 11 2.900 2.982 7.656 63 HB2 PRO 11 2HB PRO 11 4.832 2.604 9.500 64 HB3 PRO 11 1HB PRO 11 3.141 2.234 9.846 65 HG2 PRO 11 2HG PRO 11 5.386 0.384 9.179 66 HG3 PRO 11 1HG PRO 11 4.028 0.137 10.293 67 HD2 PRO 11 2HD PRO 11 4.219 -0.870 7.709 68 HD3 PRO 11 1HD PRO 11 2.717 -0.697 8.638 69 H VAL 12 H VAL 12 3.927 4.096 6.062 70 HA VAL 12 HA VAL 12 6.772 3.500 5.591 71 HB VAL 12 HB VAL 12 4.790 4.350 3.462 72 HG11 VAL 12 1HG1 VAL 12 6.584 3.870 1.880 73 HG12 VAL 12 2HG1 VAL 12 7.653 3.452 3.217 74 HG13 VAL 12 3HG1 VAL 12 7.075 5.107 3.042 75 HG21 VAL 12 1HG2 VAL 12 5.045 2.102 2.553 76 HG22 VAL 12 2HG2 VAL 12 4.330 2.087 4.168 77 HG23 VAL 12 3HG2 VAL 12 6.030 1.663 3.955 78 H TYR 13 H TYR 13 7.983 5.203 6.098 79 HA TYR 13 HA TYR 13 7.367 7.761 5.079 80 HB2 TYR 13 2HB TYR 13 6.064 7.911 7.159 81 HB3 TYR 13 1HB TYR 13 7.477 7.429 8.095 82 HD1 TYR 13 1HD TYR 13 6.534 10.018 5.566 83 HD2 TYR 13 2HD TYR 13 8.650 9.107 9.138 84 HE1 TYR 13 1HE TYR 13 7.218 12.357 5.746 85 HE2 TYR 13 2HE TYR 13 9.335 11.445 9.337 86 HH TYR 13 HH TYR 13 9.621 13.382 7.952 87 HA PRO 14 HA PRO 14 8.487 9.553 4.400 88 HB2 PRO 14 2HB PRO 14 9.990 9.605 2.147 89 HB3 PRO 14 1HB PRO 14 10.388 10.520 3.611 90 HG2 PRO 14 2HG PRO 14 11.480 7.892 2.666 91 HG3 PRO 14 1HG PRO 14 12.354 9.285 3.332 92 HD2 PRO 14 2HD PRO 14 11.764 7.130 4.828 93 HD3 PRO 14 1HD PRO 14 11.778 8.772 5.503 94 H CYS 15 H CYS 15 7.082 9.452 2.620 95 HA CYS 15 HA CYS 15 6.681 6.715 1.670 96 HB2 CYS 15 2HB CYS 15 4.995 7.498 3.335 97 HB3 CYS 15 1HB CYS 15 4.566 8.795 2.228 98 H LYS 16 H LYS 16 6.777 6.442 -0.417 99 HA LYS 16 HA LYS 16 6.007 8.529 -2.283 100 HB2 LYS 16 2HB LYS 16 8.594 6.933 -2.404 101 HB3 LYS 16 1HB LYS 16 7.979 7.930 -3.710 102 HG2 LYS 16 2HG LYS 16 8.821 8.934 -0.996 103 HG3 LYS 16 1HG LYS 16 9.791 9.008 -2.475 104 HD2 LYS 16 2HD LYS 16 8.079 10.428 -3.515 105 HD3 LYS 16 1HD LYS 16 7.114 10.332 -2.043 106 HE2 LYS 16 2HE LYS 16 9.886 11.520 -2.219 107 HE3 LYS 16 1HE LYS 16 8.394 12.450 -2.236 108 HZ1 LYS 16 1HZ LYS 16 9.364 12.423 -0.050 109 HZ2 LYS 16 2HZ LYS 16 9.411 10.774 -0.002 110 HZ3 LYS 16 3HZ LYS 16 7.909 11.572 0.011 111 H GLU 17 H GLU 17 5.882 7.409 -4.530 112 HA GLU 17 HA GLU 17 3.924 5.407 -4.327 113 HB2 GLU 17 2HB GLU 17 5.519 6.318 -6.707 114 HB3 GLU 17 1HB GLU 17 4.258 5.110 -6.812 115 HG2 GLU 17 2HG GLU 17 2.649 6.761 -5.968 116 HG3 GLU 17 1HG GLU 17 3.936 7.970 -5.951 117 H LYS 18 H LYS 18 7.176 5.119 -5.583 118 HA LYS 18 HA LYS 18 7.018 2.355 -6.063 119 HB2 LYS 18 2HB LYS 18 9.458 4.088 -5.670 120 HB3 LYS 18 1HB LYS 18 9.487 2.444 -6.292 121 HG2 LYS 18 2HG LYS 18 8.150 3.129 -8.205 122 HG3 LYS 18 1HG LYS 18 8.070 4.773 -7.577 123 HD2 LYS 18 2HD LYS 18 10.517 4.937 -7.742 124 HD3 LYS 18 1HD LYS 18 10.572 3.298 -8.396 125 HE2 LYS 18 2HE LYS 18 9.188 4.026 -10.290 126 HE3 LYS 18 1HE LYS 18 9.163 5.659 -9.634 127 HZ1 LYS 18 1HZ LYS 18 11.587 4.195 -10.543 128 HZ2 LYS 18 2HZ LYS 18 11.565 5.773 -9.919 129 HZ3 LYS 18 3HZ LYS 18 10.808 5.442 -11.364 130 H ALA 19 H ALA 19 8.119 4.160 -3.281 131 HA ALA 19 HA ALA 19 9.161 2.023 -1.782 132 HB1 ALA 19 1HB ALA 19 8.843 3.470 0.172 133 HB2 ALA 19 2HB ALA 19 7.856 4.564 -0.799 134 HB3 ALA 19 3HB ALA 19 9.569 4.355 -1.169 135 H CYS 20 H CYS 20 5.947 3.531 -1.752 136 HA CYS 20 HA CYS 20 4.811 1.859 0.190 137 HB2 CYS 20 2HB CYS 20 3.900 4.070 -0.496 138 HB3 CYS 20 1HB CYS 20 3.463 3.395 -2.055 139 H LYS 21 H LYS 21 4.803 1.680 -3.365 140 HA LYS 21 HA LYS 21 3.177 -0.606 -3.556 141 HB2 LYS 21 2HB LYS 21 3.672 0.955 -5.424 142 HB3 LYS 21 1HB LYS 21 5.310 0.317 -5.472 143 HG2 LYS 21 2HG LYS 21 4.414 -1.907 -6.007 144 HG3 LYS 21 1HG LYS 21 2.787 -1.232 -5.984 145 HD2 LYS 21 2HD LYS 21 3.488 -1.367 -8.265 146 HD3 LYS 21 1HD LYS 21 3.490 0.328 -7.796 147 HE2 LYS 21 2HE LYS 21 5.912 0.229 -7.433 148 HE3 LYS 21 1HE LYS 21 5.913 -1.470 -7.903 149 HZ1 LYS 21 1HZ LYS 21 6.577 -0.101 -9.743 150 HZ2 LYS 21 2HZ LYS 21 5.211 0.849 -9.586 151 HZ3 LYS 21 3HZ LYS 21 5.055 -0.743 -10.096 152 H SER 22 H SER 22 6.668 -0.205 -3.196 153 HA SER 22 HA SER 22 7.357 -2.879 -3.719 154 HB2 SER 22 2HB SER 22 8.973 -0.971 -3.749 155 HB3 SER 22 1HB SER 22 8.859 -0.898 -1.994 156 HG SER 22 HG SER 22 9.680 -3.098 -1.947 157 H VAL 23 H VAL 23 7.014 -1.131 -0.484 158 HA VAL 23 HA VAL 23 7.537 -3.370 0.909 159 HB VAL 23 HB VAL 23 6.742 -2.119 2.741 160 HG11 VAL 23 1HG1 VAL 23 8.448 -0.492 0.879 161 HG12 VAL 23 2HG1 VAL 23 8.999 -1.712 2.027 162 HG13 VAL 23 3HG1 VAL 23 8.305 -0.201 2.612 163 HG21 VAL 23 1HG2 VAL 23 5.863 -0.031 0.776 164 HG22 VAL 23 2HG2 VAL 23 5.912 0.169 2.531 165 HG23 VAL 23 3HG2 VAL 23 4.820 -1.011 1.808 166 H CYS 24 H CYS 24 4.480 -2.077 -0.363 167 HA CYS 24 HA CYS 24 2.852 -3.744 1.146 168 HB2 CYS 24 2HB CYS 24 2.466 -2.390 -1.484 169 HB3 CYS 24 1HB CYS 24 1.250 -3.515 -0.879 170 H LYS 25 H LYS 25 4.697 -4.448 -1.708 171 HA LYS 25 HA LYS 25 3.470 -7.048 -1.962 172 HB2 LYS 25 2HB LYS 25 5.734 -5.749 -3.478 173 HB3 LYS 25 1HB LYS 25 5.148 -7.386 -3.760 174 HG2 LYS 25 2HG LYS 25 2.958 -6.535 -4.350 175 HG3 LYS 25 1HG LYS 25 3.494 -4.894 -4.021 176 HD2 LYS 25 2HD LYS 25 3.449 -5.360 -6.426 177 HD3 LYS 25 1HD LYS 25 5.077 -5.015 -5.880 178 HE2 LYS 25 2HE LYS 25 4.056 -7.842 -6.198 179 HE3 LYS 25 1HE LYS 25 4.731 -6.951 -7.553 180 HZ1 LYS 25 1HZ LYS 25 6.805 -6.730 -6.287 181 HZ2 LYS 25 2HZ LYS 25 6.424 -8.328 -6.566 182 HZ3 LYS 25 3HZ LYS 25 6.200 -7.683 -5.039 183 H GLU 26 H GLU 26 5.846 -5.702 -0.097 184 HA GLU 26 HA GLU 26 7.298 -8.203 0.189 185 HB2 GLU 26 2HB GLU 26 7.816 -5.456 1.329 186 HB3 GLU 26 1HB GLU 26 8.805 -6.869 1.679 187 HG2 GLU 26 2HG GLU 26 9.390 -7.096 -0.648 188 HG3 GLU 26 1HG GLU 26 8.321 -5.765 -1.073 189 H HIS 27 H HIS 27 5.251 -6.021 2.058 190 HA HIS 27 HA HIS 27 5.155 -7.707 4.366 191 HB2 HIS 27 2HB HIS 27 3.251 -5.551 3.386 192 HB3 HIS 27 1HB HIS 27 2.983 -6.446 4.867 193 HD1 HIS 27 1HD HIS 27 3.978 -5.403 6.948 194 HD2 HIS 27 2HD HIS 27 5.666 -3.946 3.453 195 HE1 HIS 27 1HE HIS 27 5.468 -3.492 7.640 196 H TYR 28 H TYR 28 3.166 -7.289 1.484 197 HA TYR 28 HA TYR 28 1.899 -9.872 2.045 198 HB2 TYR 28 2HB TYR 28 0.638 -7.533 0.576 199 HB3 TYR 28 1HB TYR 28 -0.142 -9.048 1.008 200 HD1 TYR 28 1HD TYR 28 -0.850 -9.450 3.338 201 HD2 TYR 28 2HD TYR 28 0.944 -5.770 2.175 202 HE1 TYR 28 1HE TYR 28 -1.596 -8.424 5.428 203 HE2 TYR 28 2HE TYR 28 0.208 -4.736 4.264 204 HH TYR 28 HH TYR 28 -0.977 -6.578 6.857 205 H HIS 29 H HIS 29 3.169 -11.096 0.700 206 HA HIS 29 HA HIS 29 4.213 -10.150 -1.762 207 HB2 HIS 29 2HB HIS 29 3.936 -12.986 -0.771 208 HB3 HIS 29 1HB HIS 29 4.827 -12.524 -2.208 209 HD1 HIS 29 1HD HIS 29 6.412 -10.093 -1.047 210 HD2 HIS 29 2HD HIS 29 5.872 -13.716 0.903 211 HE1 HIS 29 1HE HIS 29 8.323 -10.299 0.569 212 H HIS 30 H HIS 30 1.170 -10.854 -1.065 213 HA HIS 30 HA HIS 30 0.473 -12.043 -3.643 214 HB2 HIS 30 2HB HIS 30 -1.354 -11.364 -1.328 215 HB3 HIS 30 1HB HIS 30 -1.732 -12.364 -2.717 216 HD1 HIS 30 1HD HIS 30 -0.872 -14.966 -2.578 217 HD2 HIS 30 2HD HIS 30 0.129 -12.556 0.692 218 HE1 HIS 30 1HE HIS 30 -0.207 -16.493 -0.781 219 H ALA 31 H ALA 31 0.919 -9.016 -2.269 220 HA ALA 31 HA ALA 31 -1.381 -7.661 -3.341 221 HB1 ALA 31 1HB ALA 31 -0.341 -5.634 -2.478 222 HB2 ALA 31 2HB ALA 31 1.143 -6.525 -2.138 223 HB3 ALA 31 3HB ALA 31 -0.335 -6.903 -1.255 224 H CYS 32 H CYS 32 -1.135 -5.803 -4.782 225 HA CYS 32 HA CYS 32 0.915 -6.336 -6.815 226 HB2 CYS 32 2HB CYS 32 -0.750 -5.545 -8.490 227 HB3 CYS 32 1HB CYS 32 -1.205 -7.027 -7.655 228 H LYS 33 H LYS 33 -1.027 -3.813 -5.233 229 HA LYS 33 HA LYS 33 1.016 -1.890 -5.986 230 HB2 LYS 33 2HB LYS 33 -0.691 -1.740 -7.750 231 HB3 LYS 33 1HB LYS 33 -1.931 -1.500 -6.530 232 HG2 LYS 33 2HG LYS 33 -0.797 0.588 -5.846 233 HG3 LYS 33 1HG LYS 33 0.348 0.360 -7.163 234 HD2 LYS 33 2HD LYS 33 -1.439 0.527 -8.788 235 HD3 LYS 33 1HD LYS 33 -2.635 0.623 -7.491 236 HE2 LYS 33 2HE LYS 33 -0.426 2.615 -7.991 237 HE3 LYS 33 1HE LYS 33 -2.122 2.841 -8.416 238 HZ1 LYS 33 1HZ LYS 33 -1.023 2.535 -5.655 239 HZ2 LYS 33 2HZ LYS 33 -2.666 2.671 -6.044 240 HZ3 LYS 33 3HZ LYS 33 -1.641 3.948 -6.328 241 H GLY 34 H GLY 34 1.161 -0.143 -4.587 242 HA2 GLY 34 2HA GLY 34 -0.567 -0.251 -2.218 243 HA3 GLY 34 1HA GLY 34 1.128 0.255 -2.183 244 H GLU 35 H GLU 35 -0.881 1.963 -1.268 245 HA GLU 35 HA GLU 35 -0.300 4.171 -3.017 246 HB2 GLU 35 2HB GLU 35 -2.499 3.283 -3.858 247 HB3 GLU 35 1HB GLU 35 -3.176 3.675 -2.274 248 HG2 GLU 35 2HG GLU 35 -3.657 5.373 -3.994 249 HG3 GLU 35 1HG GLU 35 -2.775 6.001 -2.603 250 H CYS 36 H CYS 36 0.061 5.902 -1.963 251 HA CYS 36 HA CYS 36 -0.014 5.851 0.936 252 HB2 CYS 36 2HB CYS 36 1.989 6.385 -0.585 253 HB3 CYS 36 1HB CYS 36 1.171 7.899 -0.925 254 H GLU 37 H GLU 37 -1.948 6.564 1.726 255 HA GLU 37 HA GLU 37 -3.319 8.855 0.410 256 HB2 GLU 37 2HB GLU 37 -4.531 6.351 1.575 257 HB3 GLU 37 1HB GLU 37 -5.449 7.755 1.071 258 HG2 GLU 37 2HG GLU 37 -3.688 6.178 -0.771 259 HG3 GLU 37 1HG GLU 37 -5.398 5.831 -0.530 260 H TYR 38 H TYR 38 -4.025 10.441 1.802 261 HA TYR 38 HA TYR 38 -3.659 10.038 4.647 262 HB2 TYR 38 2HB TYR 38 -4.564 12.465 3.053 263 HB3 TYR 38 1HB TYR 38 -4.443 12.429 4.803 264 HD1 TYR 38 1HD TYR 38 -2.354 12.651 5.900 265 HD2 TYR 38 2HD TYR 38 -2.474 12.306 1.671 266 HE1 TYR 38 1HE TYR 38 0.014 13.305 5.781 267 HE2 TYR 38 2HE TYR 38 -0.122 12.946 1.533 268 HH TYR 38 HH TYR 38 1.529 14.229 2.934 269 H HIS 39 H HIS 39 -5.100 8.895 5.577 270 HA HIS 39 HA HIS 39 -7.902 9.265 4.796 271 HB2 HIS 39 2HB HIS 39 -6.966 7.212 3.757 272 HB3 HIS 39 1HB HIS 39 -6.547 6.613 5.354 273 HD1 HIS 39 1HD HIS 39 -9.524 7.153 3.076 274 HD2 HIS 39 2HD HIS 39 -8.631 5.521 6.796 275 HE1 HIS 39 1HE HIS 39 -11.537 5.825 3.745 276 H GLY 40 H GLY 40 -8.997 9.956 6.461 277 HA2 GLY 40 2HA GLY 40 -9.947 9.801 8.571 278 HA3 GLY 40 1HA GLY 40 -8.674 8.675 9.039 279 H ARG 41 H ARG 41 -6.480 9.634 9.168 280 HA ARG 41 HA ARG 41 -6.605 12.418 10.097 281 HB2 ARG 41 2HB ARG 41 -5.117 10.206 11.540 282 HB3 ARG 41 1HB ARG 41 -5.143 11.900 11.982 283 HG2 ARG 41 2HG ARG 41 -7.524 11.767 12.450 284 HG3 ARG 41 1HG ARG 41 -7.528 10.077 11.962 285 HD2 ARG 41 2HD ARG 41 -5.968 9.550 13.767 286 HD3 ARG 41 1HD ARG 41 -5.965 11.246 14.258 287 HE ARG 41 HE ARG 41 -8.585 10.492 14.198 288 HH11 ARG 41 1HH1 ARG 41 -5.729 9.433 15.994 289 HH12 ARG 41 2HH1 ARG 41 -6.602 8.939 17.366 290 HH21 ARG 41 1HH2 ARG 41 -9.759 9.850 16.083 291 HH22 ARG 41 2HH2 ARG 41 -8.947 9.193 17.434 292 H GLU 42 H GLU 42 -4.210 9.841 9.707 293 HA GLU 42 HA GLU 42 -2.410 11.800 8.466 294 HB2 GLU 42 2HB GLU 42 -0.598 10.315 9.259 295 HB3 GLU 42 1HB GLU 42 -1.592 10.929 10.572 296 HG2 GLU 42 2HG GLU 42 -2.842 8.782 10.513 297 HG3 GLU 42 1HG GLU 42 -1.646 8.180 9.367 298 H VAL 43 H VAL 43 -0.592 10.252 7.293 299 HA VAL 43 HA VAL 43 -2.074 9.122 5.071 300 HB VAL 43 HB VAL 43 -0.174 10.744 4.744 301 HG11 VAL 43 1HG1 VAL 43 1.539 8.420 5.514 302 HG12 VAL 43 2HG1 VAL 43 1.391 9.949 6.389 303 HG13 VAL 43 3HG1 VAL 43 2.120 9.911 4.774 304 HG21 VAL 43 1HG2 VAL 43 -0.973 9.420 2.904 305 HG22 VAL 43 2HG2 VAL 43 0.062 8.077 3.387 306 HG23 VAL 43 3HG2 VAL 43 0.781 9.577 2.808 307 H HIS 44 H HIS 44 -2.048 7.064 4.431 308 HA HIS 44 HA HIS 44 -0.506 5.114 6.022 309 HB2 HIS 44 2HB HIS 44 -3.254 4.635 4.843 310 HB3 HIS 44 1HB HIS 44 -2.335 3.552 5.862 311 HD1 HIS 44 1HD HIS 44 -5.288 4.719 6.262 312 HD2 HIS 44 2HD HIS 44 -1.849 5.798 8.304 313 HE1 HIS 44 1HE HIS 44 -6.073 5.653 8.477 314 H CYS 45 H CYS 45 0.364 3.458 4.757 315 HA CYS 45 HA CYS 45 0.089 3.726 1.881 316 HB2 CYS 45 2HB CYS 45 2.374 3.547 2.734 317 HB3 CYS 45 1HB CYS 45 1.957 2.101 3.638 318 H HIS 46 H HIS 46 -1.726 2.796 1.244 319 HA HIS 46 HA HIS 46 -2.780 0.464 2.590 320 HB2 HIS 46 2HB HIS 46 -3.824 2.023 0.219 321 HB3 HIS 46 1HB HIS 46 -4.682 0.739 1.048 322 HD1 HIS 46 1HD HIS 46 -5.433 3.913 0.713 323 HD2 HIS 46 2HD HIS 46 -4.162 1.927 4.135 324 HE1 HIS 46 1HE HIS 46 -6.348 5.225 2.668 325 H CYS 47 H CYS 47 -2.568 -1.545 1.859 326 HA CYS 47 HA CYS 47 -1.091 -1.943 -0.626 327 HB2 CYS 47 2HB CYS 47 -1.654 -3.841 1.656 328 HB3 CYS 47 1HB CYS 47 -0.569 -4.130 0.300 329 H TYR 48 H TYR 48 -2.120 -2.701 -2.375 330 HA TYR 48 HA TYR 48 -4.829 -3.793 -2.032 331 HB2 TYR 48 2HB TYR 48 -3.646 -2.401 -4.426 332 HB3 TYR 48 1HB TYR 48 -5.306 -2.943 -4.237 333 HD1 TYR 48 1HD TYR 48 -6.786 -1.784 -2.609 334 HD2 TYR 48 2HD TYR 48 -2.905 -0.369 -3.568 335 HE1 TYR 48 1HE TYR 48 -7.373 0.403 -1.693 336 HE2 TYR 48 2HE TYR 48 -3.457 1.810 -2.655 337 HH TYR 48 HH TYR 48 -5.560 3.138 -2.289 338 H GLY 49 H GLY 49 -5.440 -5.505 -3.329 339 HA2 GLY 49 2HA GLY 49 -4.365 -6.631 -5.481 340 HA3 GLY 49 1HA GLY 49 -3.313 -7.234 -4.203 341 H ASP 50 H ASP 50 -3.977 -9.322 -4.480 342 HA ASP 50 HA ASP 50 -6.562 -10.001 -3.289 343 HB2 ASP 50 2HB ASP 50 -5.407 -11.230 -5.820 344 HB3 ASP 50 1HB ASP 50 -6.701 -11.920 -4.865 345 H TYR 51 H TYR 51 -6.373 -12.090 -2.260 346 HA TYR 51 HA TYR 51 -3.643 -12.788 -1.736 347 HB2 TYR 51 2HB TYR 51 -6.227 -14.053 -0.770 348 HB3 TYR 51 1HB TYR 51 -4.623 -14.600 -0.290 349 HD1 TYR 51 1HD TYR 51 -3.074 -12.819 0.793 350 HD2 TYR 51 2HD TYR 51 -7.291 -12.404 0.489 351 HE1 TYR 51 1HE TYR 51 -3.036 -11.149 2.600 352 HE2 TYR 51 2HE TYR 51 -7.266 -10.742 2.289 353 HH TYR 51 HH TYR 51 -5.853 -10.043 4.166 354 H HIS 52 H HIS 52 -2.594 -13.799 -3.149 355 HA HIS 52 HA HIS 52 -3.892 -15.599 -5.046 356 HB2 HIS 52 2HB HIS 52 -1.148 -14.308 -5.044 357 HB3 HIS 52 1HB HIS 52 -1.718 -15.411 -6.285 358 HD1 HIS 52 1HD HIS 52 -1.829 -11.801 -5.248 359 HD2 HIS 52 2HD HIS 52 -3.705 -14.328 -7.978 360 HE1 HIS 52 1HE HIS 52 -2.884 -10.315 -6.926 Start of MODEL 14 1 H1 ALA 1 H ALA 1 -8.263 -8.084 -14.106 2 HA ALA 1 HA ALA 1 -5.989 -7.937 -14.221 3 HB1 ALA 1 1HB ALA 1 -5.169 -6.608 -16.080 4 HB2 ALA 1 2HB ALA 1 -6.670 -5.686 -16.105 5 HB3 ALA 1 3HB ALA 1 -6.684 -7.403 -16.508 6 H HIS 2 H HIS 2 -7.591 -5.522 -12.603 7 HA HIS 2 HA HIS 2 -5.174 -3.961 -12.126 8 HB2 HIS 2 2HB HIS 2 -7.348 -2.800 -12.694 9 HB3 HIS 2 1HB HIS 2 -8.045 -3.496 -11.244 10 HD1 HIS 2 1HD HIS 2 -6.519 -0.470 -12.419 11 HD2 HIS 2 2HD HIS 2 -6.536 -2.537 -8.820 12 HE1 HIS 2 1HE HIS 2 -5.853 1.196 -10.654 13 H CYS 3 H CYS 3 -4.122 -4.283 -10.216 14 HA CYS 3 HA CYS 3 -5.035 -6.263 -8.373 15 HB2 CYS 3 2HB CYS 3 -2.826 -4.207 -8.054 16 HB3 CYS 3 1HB CYS 3 -3.048 -5.670 -7.094 17 H ASP 4 H ASP 4 -6.905 -5.693 -7.487 18 HA ASP 4 HA ASP 4 -7.210 -2.931 -6.507 19 HB2 ASP 4 2HB ASP 4 -8.532 -3.449 -8.506 20 HB3 ASP 4 1HB ASP 4 -9.291 -4.782 -7.659 21 H HIS 5 H HIS 5 -7.304 -6.248 -5.541 22 HA HIS 5 HA HIS 5 -9.249 -5.769 -3.491 23 HB2 HIS 5 2HB HIS 5 -8.931 -8.040 -4.550 24 HB3 HIS 5 1HB HIS 5 -7.390 -8.157 -3.706 25 HD1 HIS 5 1HD HIS 5 -11.004 -8.721 -3.256 26 HD2 HIS 5 2HD HIS 5 -7.659 -8.265 -0.833 27 HE1 HIS 5 1HE HIS 5 -11.695 -9.505 -0.962 28 H PHE 6 H PHE 6 -8.878 -4.683 -1.772 29 HA PHE 6 HA PHE 6 -6.327 -3.913 -0.839 30 HB2 PHE 6 2HB PHE 6 -8.165 -2.430 -0.474 31 HB3 PHE 6 1HB PHE 6 -9.128 -3.691 0.268 32 HD1 PHE 6 1HD PHE 6 -6.348 -1.323 0.795 33 HD2 PHE 6 2HD PHE 6 -8.914 -4.226 2.572 34 HE1 PHE 6 1HE PHE 6 -5.684 -0.563 3.031 35 HE2 PHE 6 2HE PHE 6 -8.244 -3.467 4.800 36 HZ PHE 6 HZ PHE 6 -6.647 -1.640 5.040 37 H LEU 7 H LEU 7 -4.995 -5.113 0.249 38 HA LEU 7 HA LEU 7 -5.930 -7.492 1.640 39 HB2 LEU 7 2HB LEU 7 -3.134 -6.492 1.122 40 HB3 LEU 7 1HB LEU 7 -3.548 -8.032 1.843 41 HG LEU 7 HG LEU 7 -4.185 -7.211 -0.993 42 HD11 LEU 7 1HD1 LEU 7 -1.808 -7.512 -0.629 43 HD12 LEU 7 2HD1 LEU 7 -2.466 -8.833 -1.596 44 HD13 LEU 7 3HD1 LEU 7 -2.107 -9.083 0.112 45 HD21 LEU 7 1HD2 LEU 7 -4.489 -9.869 0.408 46 HD22 LEU 7 2HD2 LEU 7 -4.799 -9.558 -1.300 47 HD23 LEU 7 3HD2 LEU 7 -5.810 -8.805 -0.069 48 H GLY 8 H GLY 8 -3.806 -4.684 2.311 49 HA2 GLY 8 2HA GLY 8 -4.828 -4.493 4.971 50 HA3 GLY 8 1HA GLY 8 -3.224 -5.194 4.903 51 H GLU 9 H GLU 9 -2.797 -3.290 6.211 52 HA GLU 9 HA GLU 9 -2.280 -0.864 4.604 53 HB2 GLU 9 2HB GLU 9 -3.093 -1.060 7.503 54 HB3 GLU 9 1HB GLU 9 -2.664 0.423 6.665 55 HG2 GLU 9 2HG GLU 9 -4.572 0.341 5.320 56 HG3 GLU 9 1HG GLU 9 -4.860 -1.349 5.739 57 H ALA 10 H ALA 10 -0.229 -0.384 4.529 58 HA ALA 10 HA ALA 10 1.588 -1.458 6.568 59 HB1 ALA 10 1HB ALA 10 3.365 -1.176 4.897 60 HB2 ALA 10 2HB ALA 10 2.192 -0.518 3.755 61 HB3 ALA 10 3HB ALA 10 2.067 -2.198 4.279 62 HA PRO 11 HA PRO 11 2.436 2.838 7.530 63 HB2 PRO 11 2HB PRO 11 4.565 2.498 9.182 64 HB3 PRO 11 1HB PRO 11 2.914 2.119 9.678 65 HG2 PRO 11 2HG PRO 11 5.133 0.296 8.966 66 HG3 PRO 11 1HG PRO 11 3.737 0.008 10.012 67 HD2 PRO 11 2HD PRO 11 4.076 -0.833 7.320 68 HD3 PRO 11 1HD PRO 11 2.615 -0.966 8.313 69 H VAL 12 H VAL 12 3.306 4.080 5.949 70 HA VAL 12 HA VAL 12 6.120 3.758 5.191 71 HB VAL 12 HB VAL 12 3.893 4.114 3.153 72 HG11 VAL 12 1HG1 VAL 12 5.634 3.845 1.467 73 HG12 VAL 12 2HG1 VAL 12 6.844 3.689 2.736 74 HG13 VAL 12 3HG1 VAL 12 5.983 5.213 2.531 75 HG21 VAL 12 1HG2 VAL 12 3.881 1.830 3.996 76 HG22 VAL 12 2HG2 VAL 12 5.605 1.689 3.649 77 HG23 VAL 12 3HG2 VAL 12 4.452 1.880 2.329 78 H TYR 13 H TYR 13 6.933 5.741 5.720 79 HA TYR 13 HA TYR 13 5.591 8.043 4.609 80 HB2 TYR 13 2HB TYR 13 4.715 7.942 6.916 81 HB3 TYR 13 1HB TYR 13 6.359 7.908 7.545 82 HD1 TYR 13 1HD TYR 13 7.523 9.919 7.960 83 HD2 TYR 13 2HD TYR 13 3.961 10.017 5.629 84 HE1 TYR 13 1HE TYR 13 7.576 12.365 7.985 85 HE2 TYR 13 2HE TYR 13 4.013 12.475 5.654 86 HH TYR 13 HH TYR 13 4.979 14.303 7.009 87 HA PRO 14 HA PRO 14 5.955 9.986 3.891 88 HB2 PRO 14 2HB PRO 14 7.618 10.501 1.518 89 HB3 PRO 14 1HB PRO 14 6.840 11.666 2.596 90 HG2 PRO 14 2HG PRO 14 9.500 11.351 2.552 91 HG3 PRO 14 1HG PRO 14 8.630 11.692 4.059 92 HD2 PRO 14 2HD PRO 14 9.646 9.068 3.020 93 HD3 PRO 14 1HD PRO 14 9.775 9.755 4.655 94 H CYS 15 H CYS 15 4.424 9.287 2.358 95 HA CYS 15 HA CYS 15 5.128 6.691 1.255 96 HB2 CYS 15 2HB CYS 15 3.170 6.962 2.824 97 HB3 CYS 15 1HB CYS 15 2.384 7.894 1.555 98 H LYS 16 H LYS 16 5.085 6.274 -0.863 99 HA LYS 16 HA LYS 16 4.127 8.291 -2.728 100 HB2 LYS 16 2HB LYS 16 6.700 8.164 -2.155 101 HB3 LYS 16 1HB LYS 16 6.642 6.717 -3.141 102 HG2 LYS 16 2HG LYS 16 7.385 8.590 -4.449 103 HG3 LYS 16 1HG LYS 16 5.790 8.059 -5.004 104 HD2 LYS 16 2HD LYS 16 4.703 9.826 -3.944 105 HD3 LYS 16 1HD LYS 16 6.124 10.227 -2.991 106 HE2 LYS 16 2HE LYS 16 5.745 11.836 -4.840 107 HE3 LYS 16 1HE LYS 16 7.294 11.017 -4.966 108 HZ1 LYS 16 1HZ LYS 16 6.225 11.164 -7.091 109 HZ2 LYS 16 2HZ LYS 16 4.842 10.400 -6.554 110 HZ3 LYS 16 3HZ LYS 16 6.296 9.545 -6.667 111 H GLU 17 H GLU 17 3.584 7.174 -4.817 112 HA GLU 17 HA GLU 17 2.103 4.930 -4.680 113 HB2 GLU 17 2HB GLU 17 2.108 6.572 -6.474 114 HB3 GLU 17 1HB GLU 17 3.695 6.035 -6.982 115 HG2 GLU 17 2HG GLU 17 2.111 5.177 -8.479 116 HG3 GLU 17 1HG GLU 17 2.726 3.844 -7.494 117 H LYS 18 H LYS 18 5.479 5.092 -5.824 118 HA LYS 18 HA LYS 18 5.616 2.261 -6.160 119 HB2 LYS 18 2HB LYS 18 6.911 3.886 -7.546 120 HB3 LYS 18 1HB LYS 18 7.899 4.234 -6.138 121 HG2 LYS 18 2HG LYS 18 8.684 1.944 -6.087 122 HG3 LYS 18 1HG LYS 18 7.639 1.539 -7.447 123 HD2 LYS 18 2HD LYS 18 8.852 3.225 -8.810 124 HD3 LYS 18 1HD LYS 18 9.955 3.469 -7.454 125 HE2 LYS 18 2HE LYS 18 10.904 1.928 -9.096 126 HE3 LYS 18 1HE LYS 18 10.606 1.115 -7.559 127 HZ1 LYS 18 1HZ LYS 18 8.614 0.138 -8.476 128 HZ2 LYS 18 2HZ LYS 18 9.902 -0.186 -9.512 129 HZ3 LYS 18 3HZ LYS 18 8.794 1.001 -9.908 130 H ALA 19 H ALA 19 6.647 4.514 -3.688 131 HA ALA 19 HA ALA 19 8.232 2.758 -2.162 132 HB1 ALA 19 1HB ALA 19 8.238 5.183 -1.768 133 HB2 ALA 19 2HB ALA 19 7.876 4.300 -0.288 134 HB3 ALA 19 3HB ALA 19 6.578 5.088 -1.182 135 H CYS 20 H CYS 20 4.798 3.541 -1.992 136 HA CYS 20 HA CYS 20 4.133 1.902 0.184 137 HB2 CYS 20 2HB CYS 20 2.724 3.744 -0.838 138 HB3 CYS 20 1HB CYS 20 2.393 2.673 -2.185 139 H LYS 21 H LYS 21 4.072 1.349 -3.316 140 HA LYS 21 HA LYS 21 3.156 -1.274 -3.493 141 HB2 LYS 21 2HB LYS 21 3.618 0.291 -5.378 142 HB3 LYS 21 1HB LYS 21 5.325 0.052 -5.114 143 HG2 LYS 21 2HG LYS 21 5.048 -2.344 -5.671 144 HG3 LYS 21 1HG LYS 21 3.352 -2.022 -6.053 145 HD2 LYS 21 2HD LYS 21 4.065 -0.366 -7.737 146 HD3 LYS 21 1HD LYS 21 5.745 -0.732 -7.373 147 HE2 LYS 21 2HE LYS 21 5.116 -1.914 -9.368 148 HE3 LYS 21 1HE LYS 21 5.330 -3.080 -8.066 149 HZ1 LYS 21 1HZ LYS 21 3.368 -3.560 -9.359 150 HZ2 LYS 21 2HZ LYS 21 2.732 -2.038 -9.058 151 HZ3 LYS 21 3HZ LYS 21 2.912 -3.142 -7.796 152 H SER 22 H SER 22 6.437 -0.055 -3.083 153 HA SER 22 HA SER 22 7.752 -2.538 -3.174 154 HB2 SER 22 2HB SER 22 8.691 -0.211 -3.647 155 HB3 SER 22 1HB SER 22 8.772 0.011 -1.905 156 HG SER 22 HG SER 22 10.369 -1.365 -1.770 157 H VAL 23 H VAL 23 6.746 -0.455 -0.429 158 HA VAL 23 HA VAL 23 7.835 -2.229 1.512 159 HB VAL 23 HB VAL 23 5.841 0.038 1.892 160 HG11 VAL 23 1HG1 VAL 23 5.730 -1.438 3.779 161 HG12 VAL 23 2HG1 VAL 23 6.629 0.006 4.258 162 HG13 VAL 23 3HG1 VAL 23 7.486 -1.492 3.901 163 HG21 VAL 23 1HG2 VAL 23 8.836 -0.021 2.255 164 HG22 VAL 23 2HG2 VAL 23 7.782 1.341 2.636 165 HG23 VAL 23 3HG2 VAL 23 7.961 0.803 0.965 166 H CYS 24 H CYS 24 4.665 -1.875 0.033 167 HA CYS 24 HA CYS 24 3.288 -3.643 1.664 168 HB2 CYS 24 2HB CYS 24 2.937 -2.948 -1.238 169 HB3 CYS 24 1HB CYS 24 1.895 -4.116 -0.431 170 H LYS 25 H LYS 25 5.676 -4.297 -0.780 171 HA LYS 25 HA LYS 25 5.059 -7.116 -0.836 172 HB2 LYS 25 2HB LYS 25 7.370 -5.555 -1.971 173 HB3 LYS 25 1HB LYS 25 7.225 -7.298 -2.108 174 HG2 LYS 25 2HG LYS 25 5.299 -5.261 -3.219 175 HG3 LYS 25 1HG LYS 25 6.491 -6.173 -4.141 176 HD2 LYS 25 2HD LYS 25 4.153 -7.356 -2.622 177 HD3 LYS 25 1HD LYS 25 4.238 -7.122 -4.358 178 HE2 LYS 25 2HE LYS 25 6.056 -8.924 -2.736 179 HE3 LYS 25 1HE LYS 25 4.686 -9.454 -3.697 180 HZ1 LYS 25 1HZ LYS 25 5.824 -8.634 -5.692 181 HZ2 LYS 25 2HZ LYS 25 6.735 -9.778 -4.894 182 HZ3 LYS 25 3HZ LYS 25 7.152 -8.163 -4.758 183 H GLU 26 H GLU 26 6.775 -5.084 1.211 184 HA GLU 26 HA GLU 26 8.541 -7.159 2.176 185 HB2 GLU 26 2HB GLU 26 7.974 -4.413 3.312 186 HB3 GLU 26 1HB GLU 26 9.297 -5.477 3.779 187 HG2 GLU 26 2HG GLU 26 10.186 -5.333 1.505 188 HG3 GLU 26 1HG GLU 26 8.898 -4.214 1.081 189 H HIS 27 H HIS 27 5.560 -5.581 3.005 190 HA HIS 27 HA HIS 27 5.293 -7.188 5.405 191 HB2 HIS 27 2HB HIS 27 3.379 -5.199 4.170 192 HB3 HIS 27 1HB HIS 27 3.038 -6.099 5.640 193 HD1 HIS 27 1HD HIS 27 4.067 -5.177 7.831 194 HD2 HIS 27 2HD HIS 27 5.437 -3.294 4.395 195 HE1 HIS 27 1HE HIS 27 5.372 -3.173 8.614 196 H TYR 28 H TYR 28 3.803 -7.130 2.184 197 HA TYR 28 HA TYR 28 2.478 -9.646 2.904 198 HB2 TYR 28 2HB TYR 28 1.507 -7.510 1.002 199 HB3 TYR 28 1HB TYR 28 0.697 -9.039 1.309 200 HD1 TYR 28 1HD TYR 28 -0.399 -9.417 3.517 201 HD2 TYR 28 2HD TYR 28 1.298 -5.654 2.480 202 HE1 TYR 28 1HE TYR 28 -1.648 -8.349 5.339 203 HE2 TYR 28 2HE TYR 28 0.055 -4.585 4.303 204 HH TYR 28 HH TYR 28 -1.466 -6.381 6.722 205 H HIS 29 H HIS 29 2.620 -11.262 1.479 206 HA HIS 29 HA HIS 29 4.664 -11.103 -0.573 207 HB2 HIS 29 2HB HIS 29 2.919 -13.433 0.303 208 HB3 HIS 29 1HB HIS 29 4.281 -13.542 -0.795 209 HD1 HIS 29 1HD HIS 29 6.479 -14.203 0.310 210 HD2 HIS 29 2HD HIS 29 3.734 -12.619 3.014 211 HE1 HIS 29 1HE HIS 29 7.498 -14.494 2.569 212 H HIS 30 H HIS 30 1.256 -11.151 -0.209 213 HA HIS 30 HA HIS 30 0.706 -11.784 -2.996 214 HB2 HIS 30 2HB HIS 30 -1.015 -11.457 -0.568 215 HB3 HIS 30 1HB HIS 30 -1.717 -11.476 -2.177 216 HD1 HIS 30 1HD HIS 30 -2.425 -13.666 -2.912 217 HD2 HIS 30 2HD HIS 30 0.632 -13.925 -0.137 218 HE1 HIS 30 1HE HIS 30 -2.098 -16.162 -2.454 219 H ALA 31 H ALA 31 1.699 -9.049 -1.709 220 HA ALA 31 HA ALA 31 -0.402 -7.287 -2.577 221 HB1 ALA 31 1HB ALA 31 1.109 -5.464 -2.038 222 HB2 ALA 31 2HB ALA 31 2.409 -6.617 -1.706 223 HB3 ALA 31 3HB ALA 31 0.952 -6.597 -0.703 224 H CYS 32 H CYS 32 -0.081 -5.625 -4.121 225 HA CYS 32 HA CYS 32 1.793 -6.203 -6.269 226 HB2 CYS 32 2HB CYS 32 -0.110 -7.476 -6.924 227 HB3 CYS 32 1HB CYS 32 -1.205 -6.176 -6.484 228 H LYS 33 H LYS 33 -0.809 -4.050 -5.072 229 HA LYS 33 HA LYS 33 0.704 -1.797 -6.192 230 HB2 LYS 33 2HB LYS 33 -1.266 -2.182 -7.606 231 HB3 LYS 33 1HB LYS 33 -2.310 -2.197 -6.204 232 HG2 LYS 33 2HG LYS 33 -1.804 0.182 -5.806 233 HG3 LYS 33 1HG LYS 33 -0.770 0.190 -7.233 234 HD2 LYS 33 2HD LYS 33 -2.669 -0.322 -8.651 235 HD3 LYS 33 1HD LYS 33 -3.712 -0.467 -7.239 236 HE2 LYS 33 2HE LYS 33 -4.024 1.686 -8.347 237 HE3 LYS 33 1HE LYS 33 -3.378 1.895 -6.726 238 HZ1 LYS 33 1HZ LYS 33 -1.741 1.984 -9.212 239 HZ2 LYS 33 2HZ LYS 33 -1.204 2.444 -7.661 240 HZ3 LYS 33 3HZ LYS 33 -2.375 3.312 -8.450 241 H GLY 34 H GLY 34 0.504 0.160 -4.936 242 HA2 GLY 34 2HA GLY 34 -0.801 -0.154 -2.363 243 HA3 GLY 34 1HA GLY 34 0.909 0.277 -2.419 244 H GLU 35 H GLU 35 -1.849 1.639 -1.820 245 HA GLU 35 HA GLU 35 -1.075 4.114 -3.200 246 HB2 GLU 35 2HB GLU 35 -3.890 3.293 -2.489 247 HB3 GLU 35 1HB GLU 35 -3.436 4.892 -3.036 248 HG2 GLU 35 2HG GLU 35 -2.537 3.831 -5.113 249 HG3 GLU 35 1HG GLU 35 -3.281 2.325 -4.591 250 H CYS 36 H CYS 36 -1.148 6.000 -2.097 251 HA CYS 36 HA CYS 36 -0.825 5.625 0.779 252 HB2 CYS 36 2HB CYS 36 0.039 7.868 -1.016 253 HB3 CYS 36 1HB CYS 36 0.474 7.651 0.679 254 H GLU 37 H GLU 37 -2.474 6.216 2.011 255 HA GLU 37 HA GLU 37 -4.066 8.503 1.121 256 HB2 GLU 37 2HB GLU 37 -4.868 6.144 2.798 257 HB3 GLU 37 1HB GLU 37 -5.844 7.598 2.652 258 HG2 GLU 37 2HG GLU 37 -4.984 5.890 0.342 259 HG3 GLU 37 1HG GLU 37 -6.531 5.746 1.167 260 H TYR 38 H TYR 38 -3.331 10.204 2.075 261 HA TYR 38 HA TYR 38 -2.355 10.116 4.778 262 HB2 TYR 38 2HB TYR 38 -2.680 12.371 2.790 263 HB3 TYR 38 1HB TYR 38 -2.113 12.628 4.432 264 HD1 TYR 38 1HD TYR 38 -1.234 11.236 1.123 265 HD2 TYR 38 2HD TYR 38 0.074 11.922 5.103 266 HE1 TYR 38 1HE TYR 38 1.072 10.729 0.449 267 HE2 TYR 38 2HE TYR 38 2.377 11.427 4.449 268 HH TYR 38 HH TYR 38 3.419 11.341 1.340 269 H HIS 39 H HIS 39 -3.875 9.767 6.183 270 HA HIS 39 HA HIS 39 -6.334 11.345 6.033 271 HB2 HIS 39 2HB HIS 39 -6.757 8.957 5.548 272 HB3 HIS 39 1HB HIS 39 -5.963 8.507 7.049 273 HD1 HIS 39 1HD HIS 39 -7.720 7.806 8.744 274 HD2 HIS 39 2HD HIS 39 -9.015 10.911 6.289 275 HE1 HIS 39 1HE HIS 39 -10.017 8.377 9.510 276 H GLY 40 H GLY 40 -6.001 12.891 7.458 277 HA2 GLY 40 2HA GLY 40 -5.884 13.827 9.545 278 HA3 GLY 40 1HA GLY 40 -5.696 12.212 10.225 279 H ARG 41 H ARG 41 -3.873 11.987 11.231 280 HA ARG 41 HA ARG 41 -1.589 13.715 10.638 281 HB2 ARG 41 2HB ARG 41 -1.733 11.508 12.654 282 HB3 ARG 41 1HB ARG 41 -0.649 12.876 12.644 283 HG2 ARG 41 2HG ARG 41 -2.437 14.370 13.235 284 HG3 ARG 41 1HG ARG 41 -3.618 13.061 13.093 285 HD2 ARG 41 2HD ARG 41 -1.381 13.313 15.096 286 HD3 ARG 41 1HD ARG 41 -3.119 13.319 15.414 287 HE ARG 41 HE ARG 41 -2.400 10.927 14.104 288 HH11 ARG 41 1HH1 ARG 41 -2.102 12.404 17.300 289 HH12 ARG 41 2HH1 ARG 41 -1.960 10.913 18.100 290 HH21 ARG 41 1HH2 ARG 41 -2.136 9.020 15.099 291 HH22 ARG 41 2HH2 ARG 41 -1.966 8.869 16.804 292 H GLU 42 H GLU 42 -2.655 10.429 10.366 293 HA GLU 42 HA GLU 42 0.004 9.431 9.702 294 HB2 GLU 42 2HB GLU 42 -2.557 8.077 10.484 295 HB3 GLU 42 1HB GLU 42 -1.266 7.178 9.714 296 HG2 GLU 42 2HG GLU 42 -1.230 6.918 12.138 297 HG3 GLU 42 1HG GLU 42 0.225 7.701 11.543 298 H VAL 43 H VAL 43 0.185 7.861 7.955 299 HA VAL 43 HA VAL 43 -1.742 8.296 5.828 300 HB VAL 43 HB VAL 43 0.277 9.498 5.147 301 HG11 VAL 43 1HG1 VAL 43 1.727 6.916 5.527 302 HG12 VAL 43 2HG1 VAL 43 1.916 8.365 6.531 303 HG13 VAL 43 3HG1 VAL 43 2.411 8.380 4.830 304 HG21 VAL 43 1HG2 VAL 43 0.040 6.891 3.653 305 HG22 VAL 43 2HG2 VAL 43 0.798 8.364 3.043 306 HG23 VAL 43 3HG2 VAL 43 -0.931 8.339 3.386 307 H HIS 44 H HIS 44 -2.525 6.591 4.940 308 HA HIS 44 HA HIS 44 -1.682 4.010 6.017 309 HB2 HIS 44 2HB HIS 44 -4.275 4.800 4.653 310 HB3 HIS 44 1HB HIS 44 -3.921 3.227 5.347 311 HD1 HIS 44 1HD HIS 44 -5.180 2.975 7.532 312 HD2 HIS 44 2HD HIS 44 -3.810 6.836 6.880 313 HE1 HIS 44 1HE HIS 44 -5.951 4.325 9.517 314 H CYS 45 H CYS 45 -0.472 2.929 4.738 315 HA CYS 45 HA CYS 45 -0.518 3.295 1.855 316 HB2 CYS 45 2HB CYS 45 1.662 3.100 2.938 317 HB3 CYS 45 1HB CYS 45 1.181 1.611 3.720 318 H HIS 46 H HIS 46 -2.190 2.366 0.936 319 HA HIS 46 HA HIS 46 -3.407 -0.002 2.052 320 HB2 HIS 46 2HB HIS 46 -4.143 1.717 -0.320 321 HB3 HIS 46 1HB HIS 46 -5.044 0.291 0.166 322 HD1 HIS 46 1HD HIS 46 -6.471 2.997 0.106 323 HD2 HIS 46 2HD HIS 46 -4.541 1.479 3.458 324 HE1 HIS 46 1HE HIS 46 -7.595 4.055 2.102 325 H CYS 47 H CYS 47 -2.546 -1.833 1.628 326 HA CYS 47 HA CYS 47 -1.048 -2.267 -0.802 327 HB2 CYS 47 2HB CYS 47 -1.601 -4.084 1.542 328 HB3 CYS 47 1HB CYS 47 -0.461 -4.399 0.236 329 H TYR 48 H TYR 48 -2.124 -2.817 -2.532 330 HA TYR 48 HA TYR 48 -4.592 -4.409 -2.338 331 HB2 TYR 48 2HB TYR 48 -3.405 -2.944 -4.692 332 HB3 TYR 48 1HB TYR 48 -4.950 -3.762 -4.665 333 HD1 TYR 48 1HD TYR 48 -3.088 -0.795 -3.615 334 HD2 TYR 48 2HD TYR 48 -6.892 -2.687 -3.669 335 HE1 TYR 48 1HE TYR 48 -4.148 1.327 -3.082 336 HE2 TYR 48 2HE TYR 48 -7.963 -0.558 -3.129 337 HH TYR 48 HH TYR 48 -6.330 2.363 -3.431 338 H GLY 49 H GLY 49 -4.723 -6.317 -3.520 339 HA2 GLY 49 2HA GLY 49 -2.788 -7.201 -5.365 340 HA3 GLY 49 1HA GLY 49 -2.495 -7.926 -3.785 341 H ASP 50 H ASP 50 -3.058 -9.979 -4.440 342 HA ASP 50 HA ASP 50 -5.938 -10.447 -4.606 343 HB2 ASP 50 2HB ASP 50 -3.864 -11.753 -6.405 344 HB3 ASP 50 1HB ASP 50 -5.510 -12.322 -6.214 345 H TYR 51 H TYR 51 -6.475 -12.470 -3.588 346 HA TYR 51 HA TYR 51 -4.174 -13.624 -2.217 347 HB2 TYR 51 2HB TYR 51 -5.314 -13.707 -0.117 348 HB3 TYR 51 1HB TYR 51 -5.450 -12.066 -0.712 349 HD1 TYR 51 1HD TYR 51 -7.187 -14.842 0.619 350 HD2 TYR 51 2HD TYR 51 -7.710 -11.473 -1.925 351 HE1 TYR 51 1HE TYR 51 -9.602 -14.960 0.975 352 HE2 TYR 51 2HE TYR 51 -10.129 -11.584 -1.571 353 HH TYR 51 HH TYR 51 -11.510 -13.359 0.885 354 H HIS 52 H HIS 52 -4.733 -15.730 -1.227 355 HA HIS 52 HA HIS 52 -6.779 -17.200 -2.602 356 HB2 HIS 52 2HB HIS 52 -3.838 -17.818 -2.865 357 HB3 HIS 52 1HB HIS 52 -5.051 -19.080 -3.011 358 HD1 HIS 52 1HD HIS 52 -6.909 -18.516 -5.001 359 HD2 HIS 52 2HD HIS 52 -3.229 -16.600 -5.146 360 HE1 HIS 52 1HE HIS 52 -6.639 -17.754 -7.366 Start of MODEL 15 1 H1 ALA 1 H ALA 1 -5.184 -11.592 -12.714 2 HA ALA 1 HA ALA 1 -6.048 -11.333 -9.995 3 HB1 ALA 1 1HB ALA 1 -3.752 -11.946 -10.626 4 HB2 ALA 1 2HB ALA 1 -3.791 -10.525 -9.582 5 HB3 ALA 1 3HB ALA 1 -3.525 -10.338 -11.315 6 H HIS 2 H HIS 2 -7.095 -9.701 -9.110 7 HA HIS 2 HA HIS 2 -7.102 -7.115 -10.502 8 HB2 HIS 2 2HB HIS 2 -8.926 -8.195 -8.334 9 HB3 HIS 2 1HB HIS 2 -8.995 -6.555 -8.939 10 HD1 HIS 2 1HD HIS 2 -11.363 -6.708 -9.901 11 HD2 HIS 2 2HD HIS 2 -8.821 -9.670 -11.330 12 HE1 HIS 2 1HE HIS 2 -12.617 -7.865 -11.748 13 H CYS 3 H CYS 3 -5.578 -5.816 -9.806 14 HA CYS 3 HA CYS 3 -4.433 -5.976 -7.170 15 HB2 CYS 3 2HB CYS 3 -3.992 -4.062 -9.470 16 HB3 CYS 3 1HB CYS 3 -3.067 -4.043 -7.969 17 H ASP 4 H ASP 4 -7.028 -5.513 -6.796 18 HA ASP 4 HA ASP 4 -7.048 -2.733 -5.861 19 HB2 ASP 4 2HB ASP 4 -8.284 -2.916 -8.020 20 HB3 ASP 4 1HB ASP 4 -9.409 -4.020 -7.240 21 H HIS 5 H HIS 5 -7.318 -5.913 -4.995 22 HA HIS 5 HA HIS 5 -9.415 -5.605 -3.040 23 HB2 HIS 5 2HB HIS 5 -7.357 -7.806 -3.334 24 HB3 HIS 5 1HB HIS 5 -8.761 -7.849 -2.284 25 HD1 HIS 5 1HD HIS 5 -7.635 -8.660 -5.662 26 HD2 HIS 5 2HD HIS 5 -11.231 -7.983 -3.720 27 HE1 HIS 5 1HE HIS 5 -9.395 -9.708 -7.120 28 H PHE 6 H PHE 6 -9.138 -4.845 -1.066 29 HA PHE 6 HA PHE 6 -6.616 -3.840 -0.227 30 HB2 PHE 6 2HB PHE 6 -8.671 -2.621 0.257 31 HB3 PHE 6 1HB PHE 6 -9.313 -3.995 1.136 32 HD1 PHE 6 1HD PHE 6 -9.179 -3.985 3.400 33 HD2 PHE 6 2HD PHE 6 -6.371 -1.675 1.199 34 HE1 PHE 6 1HE PHE 6 -8.271 -3.091 5.503 35 HE2 PHE 6 2HE PHE 6 -5.463 -0.786 3.297 36 HZ PHE 6 HZ PHE 6 -6.406 -1.493 5.449 37 H LEU 7 H LEU 7 -5.152 -5.255 0.302 38 HA LEU 7 HA LEU 7 -5.760 -7.753 1.615 39 HB2 LEU 7 2HB LEU 7 -3.099 -6.495 0.978 40 HB3 LEU 7 1HB LEU 7 -3.352 -8.145 1.496 41 HG LEU 7 HG LEU 7 -4.230 -6.940 -1.128 42 HD11 LEU 7 1HD1 LEU 7 -1.847 -7.324 -0.989 43 HD12 LEU 7 2HD1 LEU 7 -2.602 -8.484 -2.083 44 HD13 LEU 7 3HD1 LEU 7 -2.129 -8.982 -0.460 45 HD21 LEU 7 1HD2 LEU 7 -5.845 -8.595 -0.405 46 HD22 LEU 7 2HD2 LEU 7 -4.550 -9.740 -0.061 47 HD23 LEU 7 3HD2 LEU 7 -4.871 -9.246 -1.724 48 H GLY 8 H GLY 8 -4.402 -4.641 2.426 49 HA2 GLY 8 2HA GLY 8 -5.040 -4.619 5.061 50 HA3 GLY 8 1HA GLY 8 -3.463 -5.403 4.988 51 H GLU 9 H GLU 9 -3.062 -3.311 6.269 52 HA GLU 9 HA GLU 9 -2.275 -1.301 4.311 53 HB2 GLU 9 2HB GLU 9 -2.734 0.451 6.008 54 HB3 GLU 9 1HB GLU 9 -4.174 -0.394 5.468 55 HG2 GLU 9 2HG GLU 9 -4.110 -1.755 7.501 56 HG3 GLU 9 1HG GLU 9 -2.703 -0.839 8.049 57 H ALA 10 H ALA 10 -0.384 -0.309 4.621 58 HA ALA 10 HA ALA 10 1.370 -1.449 6.690 59 HB1 ALA 10 1HB ALA 10 1.932 -2.320 4.466 60 HB2 ALA 10 2HB ALA 10 3.217 -1.278 5.079 61 HB3 ALA 10 3HB ALA 10 2.098 -0.672 3.859 62 HA PRO 11 HA PRO 11 1.989 2.839 7.710 63 HB2 PRO 11 2HB PRO 11 4.080 2.601 9.402 64 HB3 PRO 11 1HB PRO 11 2.463 2.041 9.839 65 HG2 PRO 11 2HG PRO 11 4.823 0.459 8.908 66 HG3 PRO 11 1HG PRO 11 3.626 0.052 10.147 67 HD2 PRO 11 2HD PRO 11 3.603 -0.913 7.568 68 HD3 PRO 11 1HD PRO 11 2.179 -0.811 8.618 69 H VAL 12 H VAL 12 2.743 4.000 5.948 70 HA VAL 12 HA VAL 12 5.630 3.856 5.465 71 HB VAL 12 HB VAL 12 3.528 4.248 3.308 72 HG11 VAL 12 1HG1 VAL 12 5.406 4.122 1.729 73 HG12 VAL 12 2HG1 VAL 12 6.529 4.017 3.083 74 HG13 VAL 12 3HG1 VAL 12 5.577 5.481 2.841 75 HG21 VAL 12 1HG2 VAL 12 3.581 1.931 4.070 76 HG22 VAL 12 2HG2 VAL 12 5.327 1.882 3.824 77 HG23 VAL 12 3HG2 VAL 12 4.247 2.066 2.442 78 H TYR 13 H TYR 13 6.296 5.684 6.400 79 HA TYR 13 HA TYR 13 5.270 8.134 5.278 80 HB2 TYR 13 2HB TYR 13 4.088 7.782 7.469 81 HB3 TYR 13 1HB TYR 13 5.660 7.756 8.265 82 HD1 TYR 13 1HD TYR 13 6.903 9.824 8.617 83 HD2 TYR 13 2HD TYR 13 3.206 9.836 6.533 84 HE1 TYR 13 1HE TYR 13 6.831 12.260 8.770 85 HE2 TYR 13 2HE TYR 13 3.119 12.281 6.684 86 HH TYR 13 HH TYR 13 5.801 14.112 7.534 87 HA PRO 14 HA PRO 14 5.873 10.104 4.948 88 HB2 PRO 14 2HB PRO 14 7.909 10.924 3.003 89 HB3 PRO 14 1HB PRO 14 7.043 11.909 4.187 90 HG2 PRO 14 2HG PRO 14 9.671 11.368 4.454 91 HG3 PRO 14 1HG PRO 14 8.592 11.513 5.855 92 HD2 PRO 14 2HD PRO 14 9.576 9.038 4.471 93 HD3 PRO 14 1HD PRO 14 9.517 9.402 6.212 94 H CYS 15 H CYS 15 5.002 10.295 2.709 95 HA CYS 15 HA CYS 15 5.039 7.685 1.480 96 HB2 CYS 15 2HB CYS 15 2.872 8.602 1.787 97 HB3 CYS 15 1HB CYS 15 3.332 10.128 1.040 98 H LYS 16 H LYS 16 5.972 7.080 -0.204 99 HA LYS 16 HA LYS 16 6.599 8.874 -2.323 100 HB2 LYS 16 2HB LYS 16 8.675 8.402 -1.140 101 HB3 LYS 16 1HB LYS 16 8.281 6.677 -1.109 102 HG2 LYS 16 2HG LYS 16 9.989 7.188 -2.763 103 HG3 LYS 16 1HG LYS 16 8.508 6.603 -3.529 104 HD2 LYS 16 2HD LYS 16 7.819 8.836 -3.932 105 HD3 LYS 16 1HD LYS 16 9.290 9.471 -3.198 106 HE2 LYS 16 2HE LYS 16 10.643 8.264 -4.912 107 HE3 LYS 16 1HE LYS 16 9.151 7.716 -5.667 108 HZ1 LYS 16 1HZ LYS 16 10.062 10.531 -5.436 109 HZ2 LYS 16 2HZ LYS 16 8.601 10.038 -6.100 110 HZ3 LYS 16 3HZ LYS 16 10.055 9.581 -6.830 111 H GLU 17 H GLU 17 5.620 7.986 -4.011 112 HA GLU 17 HA GLU 17 3.887 5.861 -3.696 113 HB2 GLU 17 2HB GLU 17 3.696 5.884 -6.277 114 HB3 GLU 17 1HB GLU 17 3.150 7.256 -5.336 115 HG2 GLU 17 2HG GLU 17 4.273 7.977 -7.290 116 HG3 GLU 17 1HG GLU 17 5.221 8.442 -5.885 117 H LYS 18 H LYS 18 7.050 5.716 -5.182 118 HA LYS 18 HA LYS 18 6.929 2.981 -5.852 119 HB2 LYS 18 2HB LYS 18 8.646 4.481 -6.770 120 HB3 LYS 18 1HB LYS 18 9.360 4.652 -5.170 121 HG2 LYS 18 2HG LYS 18 9.831 2.231 -5.155 122 HG3 LYS 18 1HG LYS 18 9.194 2.122 -6.793 123 HD2 LYS 18 2HD LYS 18 10.923 3.631 -7.581 124 HD3 LYS 18 1HD LYS 18 11.545 3.795 -5.933 125 HE2 LYS 18 2HE LYS 18 11.962 1.356 -5.897 126 HE3 LYS 18 1HE LYS 18 11.428 1.267 -7.572 127 HZ1 LYS 18 1HZ LYS 18 13.272 2.744 -8.169 128 HZ2 LYS 18 2HZ LYS 18 13.811 1.339 -7.456 129 HZ3 LYS 18 3HZ LYS 18 13.795 2.758 -6.566 130 H ALA 19 H ALA 19 7.957 4.652 -2.926 131 HA ALA 19 HA ALA 19 9.006 2.424 -1.540 132 HB1 ALA 19 1HB ALA 19 9.422 4.788 -0.873 133 HB2 ALA 19 2HB ALA 19 8.854 3.779 0.454 134 HB3 ALA 19 3HB ALA 19 7.742 4.895 -0.324 135 H CYS 20 H CYS 20 5.870 3.979 -1.527 136 HA CYS 20 HA CYS 20 4.532 2.485 0.368 137 HB2 CYS 20 2HB CYS 20 3.707 4.559 -0.687 138 HB3 CYS 20 1HB CYS 20 3.464 3.687 -2.193 139 H LYS 21 H LYS 21 4.716 1.965 -3.135 140 HA LYS 21 HA LYS 21 3.241 -0.409 -3.217 141 HB2 LYS 21 2HB LYS 21 3.621 0.934 -5.180 142 HB3 LYS 21 1HB LYS 21 5.354 0.678 -5.075 143 HG2 LYS 21 2HG LYS 21 5.055 -1.672 -5.604 144 HG3 LYS 21 1HG LYS 21 3.302 -1.457 -5.629 145 HD2 LYS 21 2HD LYS 21 3.475 0.067 -7.494 146 HD3 LYS 21 1HD LYS 21 5.234 -0.004 -7.428 147 HE2 LYS 21 2HE LYS 21 5.184 -2.355 -8.008 148 HE3 LYS 21 1HE LYS 21 3.421 -2.343 -7.988 149 HZ1 LYS 21 1HZ LYS 21 5.087 -0.716 -9.834 150 HZ2 LYS 21 2HZ LYS 21 3.414 -0.849 -9.851 151 HZ3 LYS 21 3HZ LYS 21 4.373 -2.188 -10.222 152 H SER 22 H SER 22 6.726 0.166 -2.847 153 HA SER 22 HA SER 22 7.557 -2.503 -3.009 154 HB2 SER 22 2HB SER 22 9.117 -0.541 -3.099 155 HB3 SER 22 1HB SER 22 8.833 -0.286 -1.381 156 HG SER 22 HG SER 22 9.776 -2.272 -0.935 157 H VAL 23 H VAL 23 6.896 -0.477 -0.155 158 HA VAL 23 HA VAL 23 7.355 -2.412 1.782 159 HB VAL 23 HB VAL 23 5.448 -0.044 1.916 160 HG11 VAL 23 1HG1 VAL 23 5.694 -0.203 4.353 161 HG12 VAL 23 2HG1 VAL 23 6.661 -1.662 4.154 162 HG13 VAL 23 3HG1 VAL 23 4.964 -1.660 3.680 163 HG21 VAL 23 1HG2 VAL 23 7.296 1.105 3.040 164 HG22 VAL 23 2HG2 VAL 23 7.748 0.602 1.413 165 HG23 VAL 23 3HG2 VAL 23 8.316 -0.311 2.809 166 H CYS 24 H CYS 24 4.337 -1.575 0.128 167 HA CYS 24 HA CYS 24 2.723 -3.409 1.435 168 HB2 CYS 24 2HB CYS 24 2.537 -2.133 -1.261 169 HB3 CYS 24 1HB CYS 24 1.369 -3.358 -0.771 170 H LYS 25 H LYS 25 4.797 -3.957 -1.391 171 HA LYS 25 HA LYS 25 3.852 -6.650 -1.729 172 HB2 LYS 25 2HB LYS 25 6.304 -5.278 -2.823 173 HB3 LYS 25 1HB LYS 25 5.780 -6.901 -3.245 174 HG2 LYS 25 2HG LYS 25 3.692 -5.964 -4.157 175 HG3 LYS 25 1HG LYS 25 4.279 -4.343 -3.775 176 HD2 LYS 25 2HD LYS 25 4.655 -4.896 -6.135 177 HD3 LYS 25 1HD LYS 25 6.175 -4.663 -5.274 178 HE2 LYS 25 2HE LYS 25 6.465 -7.082 -5.089 179 HE3 LYS 25 1HE LYS 25 4.911 -7.348 -5.872 180 HZ1 LYS 25 1HZ LYS 25 7.344 -6.148 -7.060 181 HZ2 LYS 25 2HZ LYS 25 5.872 -6.262 -7.869 182 HZ3 LYS 25 3HZ LYS 25 6.699 -7.658 -7.407 183 H GLU 26 H GLU 26 6.250 -5.123 0.169 184 HA GLU 26 HA GLU 26 7.722 -7.519 0.639 185 HB2 GLU 26 2HB GLU 26 7.846 -4.825 2.005 186 HB3 GLU 26 1HB GLU 26 8.962 -6.149 2.325 187 HG2 GLU 26 2HG GLU 26 9.669 -6.120 -0.029 188 HG3 GLU 26 1HG GLU 26 8.560 -4.792 -0.334 189 H HIS 27 H HIS 27 5.144 -5.829 2.259 190 HA HIS 27 HA HIS 27 5.143 -7.741 4.448 191 HB2 HIS 27 2HB HIS 27 3.202 -5.515 3.764 192 HB3 HIS 27 1HB HIS 27 2.972 -6.606 5.119 193 HD1 HIS 27 1HD HIS 27 3.975 -5.816 7.295 194 HD2 HIS 27 2HD HIS 27 5.595 -3.959 3.977 195 HE1 HIS 27 1HE HIS 27 5.522 -4.026 8.195 196 H TYR 28 H TYR 28 3.161 -7.040 1.595 197 HA TYR 28 HA TYR 28 1.811 -9.613 1.981 198 HB2 TYR 28 2HB TYR 28 0.814 -7.107 0.598 199 HB3 TYR 28 1HB TYR 28 -0.062 -8.627 0.686 200 HD1 TYR 28 1HD TYR 28 1.132 -5.724 2.602 201 HD2 TYR 28 2HD TYR 28 -1.277 -9.227 2.674 202 HE1 TYR 28 1HE TYR 28 0.145 -4.970 4.685 203 HE2 TYR 28 2HE TYR 28 -2.294 -8.495 4.769 204 HH TYR 28 HH TYR 28 -1.907 -7.057 6.585 205 H HIS 29 H HIS 29 2.837 -10.978 0.667 206 HA HIS 29 HA HIS 29 4.294 -10.182 -1.598 207 HB2 HIS 29 2HB HIS 29 3.357 -12.933 -0.773 208 HB3 HIS 29 1HB HIS 29 4.416 -12.627 -2.143 209 HD1 HIS 29 1HD HIS 29 5.093 -14.217 0.661 210 HD2 HIS 29 2HD HIS 29 6.364 -10.447 -0.551 211 HE1 HIS 29 1HE HIS 29 7.232 -13.787 1.885 212 H HIS 30 H HIS 30 0.963 -10.795 -1.250 213 HA HIS 30 HA HIS 30 0.596 -11.246 -4.097 214 HB2 HIS 30 2HB HIS 30 -1.384 -11.136 -1.824 215 HB3 HIS 30 1HB HIS 30 -1.867 -11.241 -3.507 216 HD1 HIS 30 1HD HIS 30 -2.003 -13.519 -4.481 217 HD2 HIS 30 2HD HIS 30 0.177 -13.438 -0.955 218 HE1 HIS 30 1HE HIS 30 -1.540 -15.939 -3.879 219 H ALA 31 H ALA 31 1.226 -8.580 -2.370 220 HA ALA 31 HA ALA 31 -0.826 -6.880 -3.447 221 HB1 ALA 31 1HB ALA 31 0.429 -5.032 -2.460 222 HB2 ALA 31 2HB ALA 31 1.758 -6.128 -2.077 223 HB3 ALA 31 3HB ALA 31 0.192 -6.329 -1.290 224 H CYS 32 H CYS 32 -0.728 -5.653 -5.167 225 HA CYS 32 HA CYS 32 1.776 -5.494 -6.662 226 HB2 CYS 32 2HB CYS 32 0.292 -5.750 -8.770 227 HB3 CYS 32 1HB CYS 32 0.707 -7.202 -7.867 228 H LYS 33 H LYS 33 -0.516 -3.872 -5.085 229 HA LYS 33 HA LYS 33 0.045 -1.393 -6.440 230 HB2 LYS 33 2HB LYS 33 -2.015 -2.224 -7.502 231 HB3 LYS 33 1HB LYS 33 -2.767 -2.433 -5.939 232 HG2 LYS 33 2HG LYS 33 -3.598 -0.425 -6.994 233 HG3 LYS 33 1HG LYS 33 -2.602 0.034 -5.611 234 HD2 LYS 33 2HD LYS 33 -0.724 0.483 -7.082 235 HD3 LYS 33 1HD LYS 33 -1.668 -0.057 -8.468 236 HE2 LYS 33 2HE LYS 33 -3.240 1.783 -8.120 237 HE3 LYS 33 1HE LYS 33 -2.321 2.306 -6.714 238 HZ1 LYS 33 1HZ LYS 33 -0.450 2.782 -8.101 239 HZ2 LYS 33 2HZ LYS 33 -1.800 3.575 -8.754 240 HZ3 LYS 33 3HZ LYS 33 -1.225 2.164 -9.463 241 H GLY 34 H GLY 34 0.077 0.270 -4.962 242 HA2 GLY 34 2HA GLY 34 -1.002 -0.171 -2.323 243 HA3 GLY 34 1HA GLY 34 0.752 0.009 -2.432 244 H GLU 35 H GLU 35 -1.826 1.703 -1.674 245 HA GLU 35 HA GLU 35 -0.679 4.111 -2.893 246 HB2 GLU 35 2HB GLU 35 -3.625 3.586 -2.538 247 HB3 GLU 35 1HB GLU 35 -2.930 5.119 -3.031 248 HG2 GLU 35 2HG GLU 35 -1.922 3.892 -4.988 249 HG3 GLU 35 1HG GLU 35 -2.932 2.522 -4.530 250 H CYS 36 H CYS 36 -0.454 5.848 -1.672 251 HA CYS 36 HA CYS 36 -0.622 5.551 1.159 252 HB2 CYS 36 2HB CYS 36 -0.058 8.025 -0.498 253 HB3 CYS 36 1HB CYS 36 0.283 7.814 1.210 254 H GLU 37 H GLU 37 -2.650 5.532 1.931 255 HA GLU 37 HA GLU 37 -4.592 7.347 0.782 256 HB2 GLU 37 2HB GLU 37 -4.889 4.971 2.607 257 HB3 GLU 37 1HB GLU 37 -6.225 6.034 2.177 258 HG2 GLU 37 2HG GLU 37 -4.556 4.626 0.114 259 HG3 GLU 37 1HG GLU 37 -5.996 3.906 0.828 260 H TYR 38 H TYR 38 -4.770 9.201 1.633 261 HA TYR 38 HA TYR 38 -3.572 9.755 4.154 262 HB2 TYR 38 2HB TYR 38 -4.743 11.509 2.028 263 HB3 TYR 38 1HB TYR 38 -4.290 12.150 3.604 264 HD1 TYR 38 1HD TYR 38 -2.025 12.510 4.177 265 HD2 TYR 38 2HD TYR 38 -2.978 10.492 0.555 266 HE1 TYR 38 1HE TYR 38 0.304 12.697 3.475 267 HE2 TYR 38 2HE TYR 38 -0.650 10.667 -0.161 268 HH TYR 38 HH TYR 38 1.849 11.547 1.960 269 H HIS 39 H HIS 39 -4.565 9.139 5.775 270 HA HIS 39 HA HIS 39 -7.162 10.332 6.336 271 HB2 HIS 39 2HB HIS 39 -6.114 7.628 7.277 272 HB3 HIS 39 1HB HIS 39 -7.596 8.378 7.854 273 HD1 HIS 39 1HD HIS 39 -6.217 6.346 5.076 274 HD2 HIS 39 2HD HIS 39 -9.701 8.429 5.947 275 HE1 HIS 39 1HE HIS 39 -7.946 5.572 3.388 276 H GLY 40 H GLY 40 -6.448 12.044 7.441 277 HA2 GLY 40 2HA GLY 40 -5.694 13.073 9.367 278 HA3 GLY 40 1HA GLY 40 -4.897 11.572 9.842 279 H ARG 41 H ARG 41 -2.933 12.570 10.258 280 HA ARG 41 HA ARG 41 -1.656 13.942 8.024 281 HB2 ARG 41 2HB ARG 41 -0.803 13.664 10.901 282 HB3 ARG 41 1HB ARG 41 0.071 14.582 9.687 283 HG2 ARG 41 2HG ARG 41 -1.974 15.980 9.383 284 HG3 ARG 41 1HG ARG 41 -2.692 15.126 10.746 285 HD2 ARG 41 2HD ARG 41 -1.759 17.200 11.513 286 HD3 ARG 41 1HD ARG 41 -0.807 15.862 12.148 287 HE ARG 41 HE ARG 41 0.616 16.401 10.041 288 HH11 ARG 41 1HH1 ARG 41 -0.972 18.792 12.098 289 HH12 ARG 41 2HH1 ARG 41 0.287 19.922 12.033 290 HH21 ARG 41 1HH2 ARG 41 2.359 18.010 9.867 291 HH22 ARG 41 2HH2 ARG 41 2.197 19.486 10.667 292 H GLU 42 H GLU 42 -0.970 11.345 10.325 293 HA GLU 42 HA GLU 42 1.206 10.434 8.724 294 HB2 GLU 42 2HB GLU 42 -0.109 9.216 11.160 295 HB3 GLU 42 1HB GLU 42 1.323 8.559 10.371 296 HG2 GLU 42 2HG GLU 42 2.495 10.682 10.787 297 HG3 GLU 42 1HG GLU 42 1.076 11.271 11.644 298 H VAL 43 H VAL 43 0.794 9.689 6.914 299 HA VAL 43 HA VAL 43 -1.645 8.433 6.171 300 HB VAL 43 HB VAL 43 -0.427 9.995 4.708 301 HG11 VAL 43 1HG1 VAL 43 1.838 9.446 5.188 302 HG12 VAL 43 2HG1 VAL 43 1.548 9.257 3.457 303 HG13 VAL 43 3HG1 VAL 43 1.641 7.835 4.497 304 HG21 VAL 43 1HG2 VAL 43 -0.678 8.813 2.630 305 HG22 VAL 43 2HG2 VAL 43 -1.987 8.376 3.731 306 HG23 VAL 43 3HG2 VAL 43 -0.643 7.266 3.472 307 H HIS 44 H HIS 44 -1.924 6.339 5.340 308 HA HIS 44 HA HIS 44 0.151 4.382 6.007 309 HB2 HIS 44 2HB HIS 44 -2.862 4.113 6.264 310 HB3 HIS 44 1HB HIS 44 -1.745 2.772 6.378 311 HD1 HIS 44 1HD HIS 44 -2.787 2.363 8.784 312 HD2 HIS 44 2HD HIS 44 -0.728 5.940 8.341 313 HE1 HIS 44 1HE HIS 44 -2.349 3.192 11.103 314 H CYS 45 H CYS 45 0.220 2.650 4.513 315 HA CYS 45 HA CYS 45 -0.913 3.373 1.944 316 HB2 CYS 45 2HB CYS 45 1.350 1.596 2.754 317 HB3 CYS 45 1HB CYS 45 0.608 1.467 1.162 318 H HIS 46 H HIS 46 -2.532 2.372 1.161 319 HA HIS 46 HA HIS 46 -3.410 -0.046 2.465 320 HB2 HIS 46 2HB HIS 46 -4.713 1.758 0.416 321 HB3 HIS 46 1HB HIS 46 -5.415 0.229 0.927 322 HD1 HIS 46 1HD HIS 46 -7.316 2.309 1.551 323 HD2 HIS 46 2HD HIS 46 -4.055 1.684 4.062 324 HE1 HIS 46 1HE HIS 46 -7.935 3.315 3.746 325 H CYS 47 H CYS 47 -2.825 -1.861 1.739 326 HA CYS 47 HA CYS 47 -1.380 -1.995 -0.756 327 HB2 CYS 47 2HB CYS 47 -1.703 -4.021 1.452 328 HB3 CYS 47 1HB CYS 47 -0.520 -4.065 0.145 329 H TYR 48 H TYR 48 -2.240 -2.819 -2.502 330 HA TYR 48 HA TYR 48 -4.700 -4.374 -2.236 331 HB2 TYR 48 2HB TYR 48 -3.892 -2.491 -4.444 332 HB3 TYR 48 1HB TYR 48 -5.380 -3.430 -4.388 333 HD1 TYR 48 1HD TYR 48 -3.896 -0.322 -3.764 334 HD2 TYR 48 2HD TYR 48 -6.845 -2.973 -2.254 335 HE1 TYR 48 1HE TYR 48 -4.994 1.563 -2.610 336 HE2 TYR 48 2HE TYR 48 -7.948 -1.129 -1.100 337 HH TYR 48 HH TYR 48 -7.283 2.082 -1.769 338 H GLY 49 H GLY 49 -4.861 -6.167 -3.436 339 HA2 GLY 49 2HA GLY 49 -3.145 -6.782 -5.614 340 HA3 GLY 49 1HA GLY 49 -2.654 -7.630 -4.151 341 H ASP 50 H ASP 50 -3.255 -9.472 -5.614 342 HA ASP 50 HA ASP 50 -6.114 -10.016 -5.229 343 HB2 ASP 50 2HB ASP 50 -5.287 -9.824 -7.649 344 HB3 ASP 50 1HB ASP 50 -4.363 -11.289 -7.336 345 H TYR 51 H TYR 51 -6.264 -11.338 -3.564 346 HA TYR 51 HA TYR 51 -4.019 -13.103 -2.991 347 HB2 TYR 51 2HB TYR 51 -4.652 -11.509 -1.227 348 HB3 TYR 51 1HB TYR 51 -6.277 -12.181 -1.200 349 HD1 TYR 51 1HD TYR 51 -2.721 -12.910 -0.494 350 HD2 TYR 51 2HD TYR 51 -6.753 -14.141 0.048 351 HE1 TYR 51 1HE TYR 51 -1.991 -14.534 1.180 352 HE2 TYR 51 2HE TYR 51 -6.046 -15.765 1.711 353 HH TYR 51 HH TYR 51 -4.010 -17.011 2.309 354 H HIS 52 H HIS 52 -4.257 -15.123 -3.578 355 HA HIS 52 HA HIS 52 -6.684 -16.529 -3.105 356 HB2 HIS 52 2HB HIS 52 -6.993 -15.506 -5.406 357 HB3 HIS 52 1HB HIS 52 -5.549 -16.375 -5.916 358 HD1 HIS 52 1HD HIS 52 -5.800 -18.906 -6.379 359 HD2 HIS 52 2HD HIS 52 -9.244 -17.078 -4.955 360 HE1 HIS 52 1HE HIS 52 -7.650 -20.592 -6.681 Start of MODEL 16 1 H1 ALA 1 H ALA 1 -3.876 -10.090 -13.532 2 HA ALA 1 HA ALA 1 -3.624 -10.481 -11.059 3 HB1 ALA 1 1HB ALA 1 -1.190 -10.769 -11.145 4 HB2 ALA 1 2HB ALA 1 -1.656 -9.528 -9.981 5 HB3 ALA 1 3HB ALA 1 -1.008 -9.062 -11.552 6 H HIS 2 H HIS 2 -5.201 -9.133 -10.468 7 HA HIS 2 HA HIS 2 -4.934 -6.325 -11.235 8 HB2 HIS 2 2HB HIS 2 -7.376 -6.108 -10.945 9 HB3 HIS 2 1HB HIS 2 -6.982 -7.349 -12.119 10 HD1 HIS 2 1HD HIS 2 -7.392 -9.883 -11.280 11 HD2 HIS 2 2HD HIS 2 -8.926 -6.886 -8.850 12 HE1 HIS 2 1HE HIS 2 -9.065 -11.008 -9.769 13 H CYS 3 H CYS 3 -5.229 -4.716 -9.731 14 HA CYS 3 HA CYS 3 -4.896 -5.622 -6.962 15 HB2 CYS 3 2HB CYS 3 -4.018 -2.990 -8.141 16 HB3 CYS 3 1HB CYS 3 -3.570 -3.685 -6.592 17 H ASP 4 H ASP 4 -7.020 -5.519 -6.290 18 HA ASP 4 HA ASP 4 -8.119 -2.836 -6.191 19 HB2 ASP 4 2HB ASP 4 -9.101 -3.875 -8.224 20 HB3 ASP 4 1HB ASP 4 -9.801 -5.129 -7.202 21 H HIS 5 H HIS 5 -8.223 -6.155 -5.063 22 HA HIS 5 HA HIS 5 -10.038 -5.564 -2.945 23 HB2 HIS 5 2HB HIS 5 -9.844 -7.845 -3.890 24 HB3 HIS 5 1HB HIS 5 -8.174 -7.929 -3.352 25 HD1 HIS 5 1HD HIS 5 -7.855 -9.049 -1.128 26 HD2 HIS 5 2HD HIS 5 -11.716 -7.636 -1.639 27 HE1 HIS 5 1HE HIS 5 -9.130 -9.776 0.925 28 H PHE 6 H PHE 6 -9.565 -4.487 -1.175 29 HA PHE 6 HA PHE 6 -6.967 -3.657 -0.417 30 HB2 PHE 6 2HB PHE 6 -9.542 -3.752 1.186 31 HB3 PHE 6 1HB PHE 6 -8.062 -3.019 1.763 32 HD1 PHE 6 1HD PHE 6 -7.466 -0.780 1.117 33 HD2 PHE 6 2HD PHE 6 -10.796 -2.736 -0.715 34 HE1 PHE 6 1HE PHE 6 -8.218 1.353 0.190 35 HE2 PHE 6 2HE PHE 6 -11.534 -0.592 -1.648 36 HZ PHE 6 HZ PHE 6 -10.247 1.460 -1.190 37 H LEU 7 H LEU 7 -5.466 -4.870 0.474 38 HA LEU 7 HA LEU 7 -6.209 -7.373 1.785 39 HB2 LEU 7 2HB LEU 7 -3.466 -6.303 1.157 40 HB3 LEU 7 1HB LEU 7 -3.835 -7.910 1.732 41 HG LEU 7 HG LEU 7 -4.417 -6.736 -0.972 42 HD11 LEU 7 1HD1 LEU 7 -3.038 -8.612 -1.733 43 HD12 LEU 7 2HD1 LEU 7 -2.737 -9.045 -0.050 44 HD13 LEU 7 3HD1 LEU 7 -2.177 -7.495 -0.679 45 HD21 LEU 7 1HD2 LEU 7 -5.433 -8.876 -1.560 46 HD22 LEU 7 2HD2 LEU 7 -6.353 -8.050 -0.305 47 HD23 LEU 7 3HD2 LEU 7 -5.307 -9.406 0.116 48 H GLY 8 H GLY 8 -4.481 -4.349 2.441 49 HA2 GLY 8 2HA GLY 8 -5.196 -4.369 5.129 50 HA3 GLY 8 1HA GLY 8 -3.582 -5.044 4.965 51 H GLU 9 H GLU 9 -2.830 -3.339 6.175 52 HA GLU 9 HA GLU 9 -2.714 -0.718 4.846 53 HB2 GLU 9 2HB GLU 9 -4.431 -0.711 6.566 54 HB3 GLU 9 1HB GLU 9 -3.290 -1.365 7.724 55 HG2 GLU 9 2HG GLU 9 -1.960 0.709 7.486 56 HG3 GLU 9 1HG GLU 9 -3.249 1.354 6.464 57 H ALA 10 H ALA 10 -0.665 0.016 4.778 58 HA ALA 10 HA ALA 10 1.298 -1.074 6.675 59 HB1 ALA 10 1HB ALA 10 1.677 -2.000 4.435 60 HB2 ALA 10 2HB ALA 10 2.999 -0.940 4.933 61 HB3 ALA 10 3HB ALA 10 1.795 -0.363 3.780 62 HA PRO 11 HA PRO 11 2.114 3.279 7.376 63 HB2 PRO 11 2HB PRO 11 4.104 3.053 9.151 64 HB3 PRO 11 1HB PRO 11 2.455 2.560 9.555 65 HG2 PRO 11 2HG PRO 11 4.823 0.880 8.886 66 HG3 PRO 11 1HG PRO 11 3.480 0.530 9.987 67 HD2 PRO 11 2HD PRO 11 3.791 -0.398 7.347 68 HD3 PRO 11 1HD PRO 11 2.328 -0.497 8.345 69 H VAL 12 H VAL 12 3.030 4.411 5.695 70 HA VAL 12 HA VAL 12 5.915 4.070 5.235 71 HB VAL 12 HB VAL 12 3.897 4.578 3.027 72 HG11 VAL 12 1HG1 VAL 12 5.753 4.192 1.497 73 HG12 VAL 12 2HG1 VAL 12 6.828 3.917 2.863 74 HG13 VAL 12 3HG1 VAL 12 6.125 5.511 2.614 75 HG21 VAL 12 1HG2 VAL 12 4.388 2.284 2.244 76 HG22 VAL 12 2HG2 VAL 12 3.597 2.316 3.820 77 HG23 VAL 12 3HG2 VAL 12 5.330 2.021 3.713 78 H TYR 13 H TYR 13 6.659 5.990 6.086 79 HA TYR 13 HA TYR 13 5.486 8.422 4.980 80 HB2 TYR 13 2HB TYR 13 4.610 7.892 7.355 81 HB3 TYR 13 1HB TYR 13 6.238 8.270 7.901 82 HD1 TYR 13 1HD TYR 13 3.058 9.540 7.222 83 HD2 TYR 13 2HD TYR 13 7.145 10.672 7.154 84 HE1 TYR 13 1HE TYR 13 2.394 11.878 7.244 85 HE2 TYR 13 2HE TYR 13 6.493 13.042 7.191 86 HH TYR 13 HH TYR 13 3.372 14.011 7.954 87 HA PRO 14 HA PRO 14 6.011 10.225 4.252 88 HB2 PRO 14 2HB PRO 14 7.907 10.839 2.117 89 HB3 PRO 14 1HB PRO 14 7.059 11.956 3.189 90 HG2 PRO 14 2HG PRO 14 9.726 11.561 3.354 91 HG3 PRO 14 1HG PRO 14 8.731 11.912 4.779 92 HD2 PRO 14 2HD PRO 14 9.758 9.273 3.795 93 HD3 PRO 14 1HD PRO 14 9.739 9.923 5.451 94 H CYS 15 H CYS 15 4.740 9.647 2.482 95 HA CYS 15 HA CYS 15 5.403 7.028 1.442 96 HB2 CYS 15 2HB CYS 15 3.190 7.485 2.513 97 HB3 CYS 15 1HB CYS 15 2.806 8.536 1.152 98 H LYS 16 H LYS 16 5.613 6.515 -0.593 99 HA LYS 16 HA LYS 16 5.063 8.386 -2.730 100 HB2 LYS 16 2HB LYS 16 7.584 6.762 -2.343 101 HB3 LYS 16 1HB LYS 16 7.086 7.405 -3.899 102 HG2 LYS 16 2HG LYS 16 7.681 9.011 -1.454 103 HG3 LYS 16 1HG LYS 16 8.789 8.757 -2.820 104 HD2 LYS 16 2HD LYS 16 7.062 9.788 -4.294 105 HD3 LYS 16 1HD LYS 16 6.123 10.137 -2.837 106 HE2 LYS 16 2HE LYS 16 7.412 12.096 -3.549 107 HE3 LYS 16 1HE LYS 16 7.928 11.496 -1.975 108 HZ1 LYS 16 1HZ LYS 16 9.807 12.064 -3.412 109 HZ2 LYS 16 2HZ LYS 16 9.286 10.923 -4.539 110 HZ3 LYS 16 3HZ LYS 16 9.812 10.415 -3.032 111 H GLU 17 H GLU 17 4.606 7.201 -4.636 112 HA GLU 17 HA GLU 17 2.961 5.043 -4.033 113 HB2 GLU 17 2HB GLU 17 2.375 6.476 -5.802 114 HB3 GLU 17 1HB GLU 17 3.875 6.165 -6.659 115 HG2 GLU 17 2HG GLU 17 3.236 3.937 -7.080 116 HG3 GLU 17 1HG GLU 17 1.794 4.117 -6.073 117 H LYS 18 H LYS 18 6.093 5.070 -5.707 118 HA LYS 18 HA LYS 18 6.103 2.268 -6.115 119 HB2 LYS 18 2HB LYS 18 7.559 3.777 -7.412 120 HB3 LYS 18 1HB LYS 18 8.461 4.154 -5.959 121 HG2 LYS 18 2HG LYS 18 9.165 1.817 -5.786 122 HG3 LYS 18 1HG LYS 18 8.280 1.453 -7.268 123 HD2 LYS 18 2HD LYS 18 9.687 3.021 -8.497 124 HD3 LYS 18 1HD LYS 18 10.552 3.412 -7.009 125 HE2 LYS 18 2HE LYS 18 11.303 1.106 -6.824 126 HE3 LYS 18 1HE LYS 18 10.421 0.690 -8.293 127 HZ1 LYS 18 1HZ LYS 18 12.649 2.638 -8.127 128 HZ2 LYS 18 2HZ LYS 18 11.842 2.167 -9.539 129 HZ3 LYS 18 3HZ LYS 18 12.773 1.053 -8.689 130 H ALA 19 H ALA 19 7.383 4.319 -3.568 131 HA ALA 19 HA ALA 19 8.661 2.353 -2.038 132 HB1 ALA 19 1HB ALA 19 8.437 3.905 -0.153 133 HB2 ALA 19 2HB ALA 19 7.274 4.858 -1.072 134 HB3 ALA 19 3HB ALA 19 8.950 4.752 -1.613 135 H CYS 20 H CYS 20 5.367 3.604 -1.911 136 HA CYS 20 HA CYS 20 4.371 2.068 0.177 137 HB2 CYS 20 2HB CYS 20 3.277 4.053 -0.860 138 HB3 CYS 20 1HB CYS 20 2.932 3.088 -2.286 139 H LYS 21 H LYS 21 4.336 1.492 -3.324 140 HA LYS 21 HA LYS 21 3.065 -0.973 -3.475 141 HB2 LYS 21 2HB LYS 21 3.632 0.450 -5.385 142 HB3 LYS 21 1HB LYS 21 5.336 0.165 -5.105 143 HG2 LYS 21 2HG LYS 21 4.951 -2.239 -5.632 144 HG3 LYS 21 1HG LYS 21 3.288 -1.820 -6.069 145 HD2 LYS 21 2HD LYS 21 4.130 -0.217 -7.718 146 HD3 LYS 21 1HD LYS 21 5.780 -0.642 -7.291 147 HE2 LYS 21 2HE LYS 21 5.196 -1.796 -9.313 148 HE3 LYS 21 1HE LYS 21 5.322 -2.964 -8.000 149 HZ1 LYS 21 1HZ LYS 21 3.406 -3.386 -9.396 150 HZ2 LYS 21 2HZ LYS 21 2.777 -1.869 -9.106 151 HZ3 LYS 21 3HZ LYS 21 2.877 -2.993 -7.862 152 H SER 22 H SER 22 6.484 -0.200 -3.060 153 HA SER 22 HA SER 22 7.495 -2.803 -3.033 154 HB2 SER 22 2HB SER 22 8.746 -0.683 -3.474 155 HB3 SER 22 1HB SER 22 8.625 -0.296 -1.766 156 HG SER 22 HG SER 22 9.976 -1.863 -1.282 157 H VAL 23 H VAL 23 6.567 -0.605 -0.360 158 HA VAL 23 HA VAL 23 7.235 -2.376 1.734 159 HB VAL 23 HB VAL 23 5.245 -0.074 1.706 160 HG11 VAL 23 1HG1 VAL 23 4.725 -1.597 3.536 161 HG12 VAL 23 2HG1 VAL 23 5.440 -0.114 4.172 162 HG13 VAL 23 3HG1 VAL 23 6.409 -1.582 4.044 163 HG21 VAL 23 1HG2 VAL 23 7.042 1.162 2.826 164 HG22 VAL 23 2HG2 VAL 23 7.544 0.581 1.240 165 HG23 VAL 23 3HG2 VAL 23 8.082 -0.254 2.698 166 H CYS 24 H CYS 24 4.256 -1.852 -0.057 167 HA CYS 24 HA CYS 24 2.674 -3.640 1.341 168 HB2 CYS 24 2HB CYS 24 2.581 -2.786 -1.545 169 HB3 CYS 24 1HB CYS 24 1.391 -3.876 -0.843 170 H LYS 25 H LYS 25 5.009 -4.264 -1.255 171 HA LYS 25 HA LYS 25 4.421 -7.016 -1.573 172 HB2 LYS 25 2HB LYS 25 7.058 -5.579 -1.953 173 HB3 LYS 25 1HB LYS 25 6.748 -7.221 -2.468 174 HG2 LYS 25 2HG LYS 25 5.443 -4.717 -3.526 175 HG3 LYS 25 1HG LYS 25 6.654 -5.699 -4.344 176 HD2 LYS 25 2HD LYS 25 3.836 -6.524 -3.627 177 HD3 LYS 25 1HD LYS 25 4.443 -6.157 -5.234 178 HE2 LYS 25 2HE LYS 25 5.964 -8.098 -5.091 179 HE3 LYS 25 1HE LYS 25 5.338 -8.451 -3.481 180 HZ1 LYS 25 1HZ LYS 25 4.220 -9.852 -5.050 181 HZ2 LYS 25 2HZ LYS 25 3.847 -8.568 -6.041 182 HZ3 LYS 25 3HZ LYS 25 3.100 -8.701 -4.543 183 H GLU 26 H GLU 26 6.503 -5.268 0.625 184 HA GLU 26 HA GLU 26 7.832 -7.465 1.768 185 HB2 GLU 26 2HB GLU 26 7.235 -4.738 2.883 186 HB3 GLU 26 1HB GLU 26 8.223 -5.922 3.714 187 HG2 GLU 26 2HG GLU 26 9.791 -5.904 1.827 188 HG3 GLU 26 1HG GLU 26 8.796 -4.679 1.038 189 H HIS 27 H HIS 27 4.936 -5.740 2.778 190 HA HIS 27 HA HIS 27 4.607 -7.516 5.031 191 HB2 HIS 27 2HB HIS 27 2.875 -5.251 4.041 192 HB3 HIS 27 1HB HIS 27 2.461 -6.243 5.431 193 HD1 HIS 27 1HD HIS 27 3.463 -5.523 7.658 194 HD2 HIS 27 2HD HIS 27 5.283 -3.710 4.393 195 HE1 HIS 27 1HE HIS 27 5.004 -3.772 8.611 196 H TYR 28 H TYR 28 3.072 -7.133 1.868 197 HA TYR 28 HA TYR 28 1.564 -9.584 2.433 198 HB2 TYR 28 2HB TYR 28 0.623 -7.219 0.804 199 HB3 TYR 28 1HB TYR 28 -0.300 -8.682 1.118 200 HD1 TYR 28 1HD TYR 28 -1.208 -9.063 3.430 201 HD2 TYR 28 2HD TYR 28 0.709 -5.422 2.345 202 HE1 TYR 28 1HE TYR 28 -2.178 -7.971 5.392 203 HE2 TYR 28 2HE TYR 28 -0.247 -4.320 4.313 204 HH TYR 28 HH TYR 28 -1.679 -6.003 6.862 205 H HIS 29 H HIS 29 2.406 -11.087 1.141 206 HA HIS 29 HA HIS 29 4.113 -10.596 -1.038 207 HB2 HIS 29 2HB HIS 29 2.560 -13.101 -0.376 208 HB3 HIS 29 1HB HIS 29 3.810 -13.004 -1.605 209 HD1 HIS 29 1HD HIS 29 3.493 -14.360 1.540 210 HD2 HIS 29 2HD HIS 29 6.246 -11.714 -0.101 211 HE1 HIS 29 1HE HIS 29 5.593 -14.580 2.931 212 H HIS 30 H HIS 30 0.667 -11.154 -0.908 213 HA HIS 30 HA HIS 30 0.547 -11.249 -3.800 214 HB2 HIS 30 2HB HIS 30 -1.546 -11.749 -1.708 215 HB3 HIS 30 1HB HIS 30 -1.947 -11.608 -3.418 216 HD1 HIS 30 1HD HIS 30 -1.098 -13.510 -5.001 217 HD2 HIS 30 2HD HIS 30 -0.246 -14.073 -0.971 218 HE1 HIS 30 1HE HIS 30 -0.315 -15.890 -4.779 219 H ALA 31 H ALA 31 0.882 -8.791 -1.862 220 HA ALA 31 HA ALA 31 -1.164 -7.084 -2.981 221 HB1 ALA 31 1HB ALA 31 1.314 -6.419 -1.378 222 HB2 ALA 31 2HB ALA 31 -0.347 -6.512 -0.766 223 HB3 ALA 31 3HB ALA 31 0.104 -5.254 -1.909 224 H CYS 32 H CYS 32 -0.867 -5.743 -4.643 225 HA CYS 32 HA CYS 32 1.714 -5.957 -6.010 226 HB2 CYS 32 2HB CYS 32 0.313 -5.750 -8.148 227 HB3 CYS 32 1HB CYS 32 0.285 -7.292 -7.295 228 H LYS 33 H LYS 33 -0.915 -3.882 -5.036 229 HA LYS 33 HA LYS 33 0.692 -1.599 -5.870 230 HB2 LYS 33 2HB LYS 33 -1.033 -2.069 -7.635 231 HB3 LYS 33 1HB LYS 33 -2.270 -1.836 -6.414 232 HG2 LYS 33 2HG LYS 33 -2.053 0.145 -7.768 233 HG3 LYS 33 1HG LYS 33 -1.522 0.489 -6.122 234 HD2 LYS 33 2HD LYS 33 0.798 0.292 -6.777 235 HD3 LYS 33 1HD LYS 33 0.327 -0.197 -8.404 236 HE2 LYS 33 2HE LYS 33 1.027 2.131 -8.343 237 HE3 LYS 33 1HE LYS 33 -0.674 2.001 -8.770 238 HZ1 LYS 33 1HZ LYS 33 -0.067 3.764 -7.176 239 HZ2 LYS 33 2HZ LYS 33 0.175 2.611 -5.955 240 HZ3 LYS 33 3HZ LYS 33 -1.321 2.819 -6.679 241 H GLY 34 H GLY 34 0.408 0.198 -4.539 242 HA2 GLY 34 2HA GLY 34 -1.536 -0.054 -2.388 243 HA3 GLY 34 1HA GLY 34 0.155 0.298 -2.022 244 H GLU 35 H GLU 35 -2.220 1.933 -1.600 245 HA GLU 35 HA GLU 35 -1.320 4.288 -3.142 246 HB2 GLU 35 2HB GLU 35 -4.125 3.661 -2.201 247 HB3 GLU 35 1HB GLU 35 -3.626 5.249 -2.745 248 HG2 GLU 35 2HG GLU 35 -3.628 2.738 -4.412 249 HG3 GLU 35 1HG GLU 35 -4.832 4.024 -4.470 250 H CYS 36 H CYS 36 -1.067 6.195 -2.041 251 HA CYS 36 HA CYS 36 -0.596 5.942 0.803 252 HB2 CYS 36 2HB CYS 36 -0.245 8.356 -1.000 253 HB3 CYS 36 1HB CYS 36 0.420 8.150 0.609 254 H GLU 37 H GLU 37 -2.503 6.044 1.945 255 HA GLU 37 HA GLU 37 -4.519 7.949 1.125 256 HB2 GLU 37 2HB GLU 37 -4.538 5.714 3.145 257 HB3 GLU 37 1HB GLU 37 -5.875 6.841 2.955 258 HG2 GLU 37 2HG GLU 37 -4.809 5.172 0.696 259 HG3 GLU 37 1HG GLU 37 -6.103 4.636 1.764 260 H TYR 38 H TYR 38 -4.327 9.901 1.846 261 HA TYR 38 HA TYR 38 -2.858 10.409 4.273 262 HB2 TYR 38 2HB TYR 38 -3.882 12.244 2.122 263 HB3 TYR 38 1HB TYR 38 -3.163 12.841 3.611 264 HD1 TYR 38 1HD TYR 38 -2.493 10.976 0.494 265 HD2 TYR 38 2HD TYR 38 -0.804 12.753 3.965 266 HE1 TYR 38 1HE TYR 38 -0.263 10.774 -0.496 267 HE2 TYR 38 2HE TYR 38 1.428 12.551 2.990 268 HH TYR 38 HH TYR 38 2.586 11.213 1.291 269 H HIS 39 H HIS 39 -3.944 10.054 5.978 270 HA HIS 39 HA HIS 39 -6.269 11.679 6.564 271 HB2 HIS 39 2HB HIS 39 -7.186 9.496 5.790 272 HB3 HIS 39 1HB HIS 39 -6.171 8.661 6.951 273 HD1 HIS 39 1HD HIS 39 -8.128 7.604 8.261 274 HD2 HIS 39 2HD HIS 39 -8.358 11.750 7.981 275 HE1 HIS 39 1HE HIS 39 -9.976 8.299 9.815 276 H GLY 40 H GLY 40 -5.499 12.791 8.236 277 HA2 GLY 40 2HA GLY 40 -4.790 13.050 10.447 278 HA3 GLY 40 1HA GLY 40 -4.276 11.363 10.459 279 H ARG 41 H ARG 41 -2.273 12.169 11.423 280 HA ARG 41 HA ARG 41 -0.607 13.689 9.600 281 HB2 ARG 41 2HB ARG 41 -0.099 12.731 12.416 282 HB3 ARG 41 1HB ARG 41 1.108 13.555 11.451 283 HG2 ARG 41 2HG ARG 41 -0.380 15.517 11.288 284 HG3 ARG 41 1HG ARG 41 -1.549 14.691 12.317 285 HD2 ARG 41 2HD ARG 41 -0.157 16.282 13.579 286 HD3 ARG 41 1HD ARG 41 0.062 14.628 14.141 287 HE ARG 41 HE ARG 41 1.965 15.255 12.168 288 HH11 ARG 41 1HH1 ARG 41 1.271 16.028 15.574 289 HH12 ARG 41 2HH1 ARG 41 2.907 16.217 15.999 290 HH21 ARG 41 1HH2 ARG 41 4.233 15.540 12.808 291 HH22 ARG 41 2HH2 ARG 41 4.583 15.930 14.430 292 H GLU 42 H GLU 42 -1.171 10.480 10.492 293 HA GLU 42 HA GLU 42 1.309 9.478 9.320 294 HB2 GLU 42 2HB GLU 42 0.350 8.376 11.331 295 HB3 GLU 42 1HB GLU 42 -1.128 8.055 10.442 296 HG2 GLU 42 2HG GLU 42 0.131 6.035 10.539 297 HG3 GLU 42 1HG GLU 42 0.198 6.632 8.883 298 H VAL 43 H VAL 43 1.271 8.315 7.338 299 HA VAL 43 HA VAL 43 -1.255 8.567 5.923 300 HB VAL 43 HB VAL 43 0.354 10.015 4.787 301 HG11 VAL 43 1HG1 VAL 43 2.069 7.592 4.490 302 HG12 VAL 43 2HG1 VAL 43 2.417 8.998 5.503 303 HG13 VAL 43 3HG1 VAL 43 2.368 9.158 3.743 304 HG21 VAL 43 1HG2 VAL 43 -1.221 8.851 3.362 305 HG22 VAL 43 2HG2 VAL 43 -0.090 7.508 3.186 306 HG23 VAL 43 3HG2 VAL 43 0.317 9.099 2.538 307 H HIS 44 H HIS 44 -2.187 6.860 5.214 308 HA HIS 44 HA HIS 44 -0.948 4.358 6.048 309 HB2 HIS 44 2HB HIS 44 -3.831 5.098 5.575 310 HB3 HIS 44 1HB HIS 44 -3.289 3.485 5.989 311 HD1 HIS 44 1HD HIS 44 -4.375 3.290 8.315 312 HD2 HIS 44 2HD HIS 44 -2.060 6.718 7.881 313 HE1 HIS 44 1HE HIS 44 -4.261 4.341 10.576 314 H CYS 45 H CYS 45 -0.238 3.046 4.570 315 HA CYS 45 HA CYS 45 -1.081 3.343 1.831 316 HB2 CYS 45 2HB CYS 45 1.064 1.847 3.222 317 HB3 CYS 45 1HB CYS 45 0.475 1.211 1.692 318 H HIS 46 H HIS 46 -2.879 2.435 1.245 319 HA HIS 46 HA HIS 46 -3.557 -0.055 2.522 320 HB2 HIS 46 2HB HIS 46 -5.178 1.721 0.674 321 HB3 HIS 46 1HB HIS 46 -5.734 0.171 1.304 322 HD1 HIS 46 1HD HIS 46 -7.054 3.051 1.980 323 HD2 HIS 46 2HD HIS 46 -4.514 0.828 4.404 324 HE1 HIS 46 1HE HIS 46 -7.452 3.850 4.320 325 H CYS 47 H CYS 47 -3.103 -1.811 1.683 326 HA CYS 47 HA CYS 47 -1.812 -1.832 -0.924 327 HB2 CYS 47 2HB CYS 47 -1.880 -3.946 1.228 328 HB3 CYS 47 1HB CYS 47 -0.872 -3.954 -0.213 329 H TYR 48 H TYR 48 -2.680 -2.751 -2.606 330 HA TYR 48 HA TYR 48 -5.202 -4.232 -2.333 331 HB2 TYR 48 2HB TYR 48 -4.007 -2.815 -4.723 332 HB3 TYR 48 1HB TYR 48 -5.595 -3.562 -4.647 333 HD1 TYR 48 1HD TYR 48 -7.400 -2.464 -3.378 334 HD2 TYR 48 2HD TYR 48 -3.585 -0.641 -3.828 335 HE1 TYR 48 1HE TYR 48 -8.349 -0.320 -2.717 336 HE2 TYR 48 2HE TYR 48 -4.539 1.518 -3.158 337 HH TYR 48 HH TYR 48 -6.730 2.652 -3.099 338 H GLY 49 H GLY 49 -5.274 -6.280 -3.272 339 HA2 GLY 49 2HA GLY 49 -3.398 -7.129 -5.200 340 HA3 GLY 49 1HA GLY 49 -2.931 -7.710 -3.611 341 H ASP 50 H ASP 50 -3.318 -9.598 -5.215 342 HA ASP 50 HA ASP 50 -6.037 -10.585 -4.759 343 HB2 ASP 50 2HB ASP 50 -5.886 -10.015 -7.099 344 HB3 ASP 50 1HB ASP 50 -4.371 -10.896 -7.252 345 H TYR 51 H TYR 51 -5.922 -12.235 -3.425 346 HA TYR 51 HA TYR 51 -3.533 -13.748 -3.091 347 HB2 TYR 51 2HB TYR 51 -6.258 -13.908 -1.872 348 HB3 TYR 51 1HB TYR 51 -5.144 -15.254 -1.688 349 HD1 TYR 51 1HD TYR 51 -2.947 -14.863 -0.584 350 HD2 TYR 51 2HD TYR 51 -6.038 -11.945 -0.534 351 HE1 TYR 51 1HE TYR 51 -1.855 -13.759 1.294 352 HE2 TYR 51 2HE TYR 51 -4.937 -10.831 1.369 353 HH TYR 51 HH TYR 51 -3.358 -11.418 3.172 354 H HIS 52 H HIS 52 -2.887 -15.137 -4.445 355 HA HIS 52 HA HIS 52 -4.743 -16.604 -6.086 356 HB2 HIS 52 2HB HIS 52 -2.675 -15.829 -7.156 357 HB3 HIS 52 1HB HIS 52 -1.715 -16.676 -5.957 358 HD1 HIS 52 1HD HIS 52 -1.011 -19.014 -6.564 359 HD2 HIS 52 2HD HIS 52 -4.234 -17.671 -8.811 360 HE1 HIS 52 1HE HIS 52 -1.453 -20.797 -8.256 Start of MODEL 17 1 H1 ALA 1 H ALA 1 -0.120 -7.104 -12.926 2 HA ALA 1 HA ALA 1 -2.485 -7.791 -13.065 3 HB1 ALA 1 1HB ALA 1 -1.066 -9.155 -11.593 4 HB2 ALA 1 2HB ALA 1 -2.708 -9.033 -10.962 5 HB3 ALA 1 3HB ALA 1 -1.416 -8.066 -10.250 6 H HIS 2 H HIS 2 -4.581 -7.724 -11.812 7 HA HIS 2 HA HIS 2 -5.079 -4.974 -11.129 8 HB2 HIS 2 2HB HIS 2 -6.945 -7.303 -11.551 9 HB3 HIS 2 1HB HIS 2 -7.505 -5.771 -10.891 10 HD1 HIS 2 1HD HIS 2 -7.569 -3.734 -12.520 11 HD2 HIS 2 2HD HIS 2 -6.370 -7.308 -14.249 12 HE1 HIS 2 1HE HIS 2 -7.583 -3.327 -14.994 13 H CYS 3 H CYS 3 -4.483 -4.399 -9.269 14 HA CYS 3 HA CYS 3 -5.248 -6.034 -6.984 15 HB2 CYS 3 2HB CYS 3 -3.007 -4.048 -7.331 16 HB3 CYS 3 1HB CYS 3 -3.437 -4.800 -5.797 17 H ASP 4 H ASP 4 -7.221 -5.265 -6.579 18 HA ASP 4 HA ASP 4 -7.472 -2.352 -6.212 19 HB2 ASP 4 2HB ASP 4 -8.800 -3.151 -8.088 20 HB3 ASP 4 1HB ASP 4 -9.574 -4.347 -7.059 21 H HIS 5 H HIS 5 -7.807 -5.433 -4.713 22 HA HIS 5 HA HIS 5 -9.579 -4.464 -2.625 23 HB2 HIS 5 2HB HIS 5 -8.256 -7.158 -2.990 24 HB3 HIS 5 1HB HIS 5 -9.465 -6.766 -1.778 25 HD1 HIS 5 1HD HIS 5 -9.111 -8.044 -5.182 26 HD2 HIS 5 2HD HIS 5 -12.048 -6.127 -2.956 27 HE1 HIS 5 1HE HIS 5 -11.279 -8.450 -6.398 28 H PHE 6 H PHE 6 -8.920 -3.866 -0.606 29 HA PHE 6 HA PHE 6 -6.173 -3.442 -0.018 30 HB2 PHE 6 2HB PHE 6 -8.540 -3.511 1.874 31 HB3 PHE 6 1HB PHE 6 -6.927 -3.011 2.326 32 HD1 PHE 6 1HD PHE 6 -5.962 -0.926 0.995 33 HD2 PHE 6 2HD PHE 6 -10.103 -1.968 1.220 34 HE1 PHE 6 1HE PHE 6 -6.588 1.391 0.494 35 HE2 PHE 6 2HE PHE 6 -10.706 0.353 0.701 36 HZ PHE 6 HZ PHE 6 -8.947 2.032 0.342 37 H LEU 7 H LEU 7 -4.718 -4.759 0.819 38 HA LEU 7 HA LEU 7 -5.547 -7.375 1.915 39 HB2 LEU 7 2HB LEU 7 -2.778 -6.397 1.258 40 HB3 LEU 7 1HB LEU 7 -3.235 -8.037 1.636 41 HG LEU 7 HG LEU 7 -3.787 -6.482 -0.868 42 HD11 LEU 7 1HD1 LEU 7 -2.551 -8.251 -1.921 43 HD12 LEU 7 2HD1 LEU 7 -2.479 -9.136 -0.402 44 HD13 LEU 7 3HD1 LEU 7 -1.620 -7.611 -0.562 45 HD21 LEU 7 1HD2 LEU 7 -5.057 -8.394 -1.654 46 HD22 LEU 7 2HD2 LEU 7 -5.824 -7.652 -0.252 47 HD23 LEU 7 3HD2 LEU 7 -4.901 -9.150 -0.072 48 H GLY 8 H GLY 8 -4.369 -4.331 2.689 49 HA2 GLY 8 2HA GLY 8 -4.609 -4.185 5.292 50 HA3 GLY 8 1HA GLY 8 -3.092 -5.073 5.141 51 H GLU 9 H GLU 9 -2.540 -2.891 6.238 52 HA GLU 9 HA GLU 9 -1.633 -1.175 4.057 53 HB2 GLU 9 2HB GLU 9 -1.757 0.740 5.629 54 HB3 GLU 9 1HB GLU 9 -3.323 0.007 5.310 55 HG2 GLU 9 2HG GLU 9 -3.255 -1.134 7.427 56 HG3 GLU 9 1HG GLU 9 -1.641 -0.484 7.722 57 H ALA 10 H ALA 10 0.378 -0.063 4.524 58 HA ALA 10 HA ALA 10 2.076 -1.647 6.305 59 HB1 ALA 10 1HB ALA 10 2.533 -2.174 3.956 60 HB2 ALA 10 2HB ALA 10 3.900 -1.367 4.726 61 HB3 ALA 10 3HB ALA 10 2.846 -0.464 3.636 62 HA PRO 11 HA PRO 11 2.933 2.325 8.055 63 HB2 PRO 11 2HB PRO 11 4.819 1.541 9.837 64 HB3 PRO 11 1HB PRO 11 3.097 1.220 10.067 65 HG2 PRO 11 2HG PRO 11 5.254 -0.600 9.100 66 HG3 PRO 11 1HG PRO 11 3.892 -0.967 10.168 67 HD2 PRO 11 2HD PRO 11 3.976 -1.579 7.497 68 HD3 PRO 11 1HD PRO 11 2.478 -1.332 8.413 69 H VAL 12 H VAL 12 3.911 3.537 6.425 70 HA VAL 12 HA VAL 12 6.786 3.639 6.542 71 HB VAL 12 HB VAL 12 6.900 4.019 4.108 72 HG11 VAL 12 1HG1 VAL 12 5.896 1.279 4.877 73 HG12 VAL 12 2HG1 VAL 12 7.573 1.831 4.908 74 HG13 VAL 12 3HG1 VAL 12 6.722 1.658 3.370 75 HG21 VAL 12 1HG2 VAL 12 5.105 3.203 2.625 76 HG22 VAL 12 2HG2 VAL 12 4.618 4.583 3.611 77 HG23 VAL 12 3HG2 VAL 12 4.092 2.957 4.049 78 H TYR 13 H TYR 13 7.539 5.702 6.410 79 HA TYR 13 HA TYR 13 6.055 7.812 5.224 80 HB2 TYR 13 2HB TYR 13 4.993 7.709 7.506 81 HB3 TYR 13 1HB TYR 13 6.578 8.001 8.215 82 HD1 TYR 13 1HD TYR 13 7.266 10.216 8.609 83 HD2 TYR 13 2HD TYR 13 4.144 9.480 5.816 84 HE1 TYR 13 1HE TYR 13 6.919 12.623 8.371 85 HE2 TYR 13 2HE TYR 13 3.797 11.883 5.563 86 HH TYR 13 HH TYR 13 5.994 14.173 6.742 87 HA PRO 14 HA PRO 14 6.483 9.950 4.569 88 HB2 PRO 14 2HB PRO 14 8.147 10.250 2.187 89 HB3 PRO 14 1HB PRO 14 7.460 11.489 3.247 90 HG2 PRO 14 2HG PRO 14 10.124 10.944 3.143 91 HG3 PRO 14 1HG PRO 14 9.312 11.558 4.590 92 HD2 PRO 14 2HD PRO 14 10.154 8.768 3.931 93 HD3 PRO 14 1HD PRO 14 10.235 9.632 5.477 94 H CYS 15 H CYS 15 4.990 9.349 3.054 95 HA CYS 15 HA CYS 15 5.405 6.646 2.058 96 HB2 CYS 15 2HB CYS 15 3.497 7.182 3.653 97 HB3 CYS 15 1HB CYS 15 2.782 8.115 2.347 98 H LYS 16 H LYS 16 6.186 6.756 0.066 99 HA LYS 16 HA LYS 16 4.715 8.380 -1.871 100 HB2 LYS 16 2HB LYS 16 7.617 7.585 -1.818 101 HB3 LYS 16 1HB LYS 16 6.827 7.946 -3.334 102 HG2 LYS 16 2HG LYS 16 8.075 9.874 -2.527 103 HG3 LYS 16 1HG LYS 16 6.354 10.221 -2.576 104 HD2 LYS 16 2HD LYS 16 6.250 9.832 -0.141 105 HD3 LYS 16 1HD LYS 16 7.988 9.546 -0.121 106 HE2 LYS 16 2HE LYS 16 7.538 11.824 0.570 107 HE3 LYS 16 1HE LYS 16 8.343 11.828 -0.997 108 HZ1 LYS 16 1HZ LYS 16 6.525 13.407 -0.964 109 HZ2 LYS 16 2HZ LYS 16 5.435 12.207 -0.528 110 HZ3 LYS 16 3HZ LYS 16 6.157 12.160 -2.037 111 H GLU 17 H GLU 17 4.278 7.397 -3.887 112 HA GLU 17 HA GLU 17 3.127 4.918 -3.591 113 HB2 GLU 17 2HB GLU 17 2.746 4.908 -6.020 114 HB3 GLU 17 1HB GLU 17 2.331 6.441 -5.275 115 HG2 GLU 17 2HG GLU 17 4.389 7.427 -6.111 116 HG3 GLU 17 1HG GLU 17 4.869 5.874 -6.792 117 H LYS 18 H LYS 18 6.304 5.615 -4.975 118 HA LYS 18 HA LYS 18 6.678 2.974 -5.956 119 HB2 LYS 18 2HB LYS 18 8.755 5.064 -5.308 120 HB3 LYS 18 1HB LYS 18 9.049 3.589 -6.219 121 HG2 LYS 18 2HG LYS 18 7.236 5.855 -7.035 122 HG3 LYS 18 1HG LYS 18 8.819 5.469 -7.718 123 HD2 LYS 18 2HD LYS 18 7.959 3.318 -8.497 124 HD3 LYS 18 1HD LYS 18 6.393 3.684 -7.786 125 HE2 LYS 18 2HE LYS 18 6.144 5.588 -9.262 126 HE3 LYS 18 1HE LYS 18 7.722 5.260 -9.976 127 HZ1 LYS 18 1HZ LYS 18 5.947 4.336 -11.343 128 HZ2 LYS 18 2HZ LYS 18 5.387 3.432 -10.032 129 HZ3 LYS 18 3HZ LYS 18 6.878 3.095 -10.686 130 H ALA 19 H ALA 19 7.763 4.557 -2.998 131 HA ALA 19 HA ALA 19 9.086 2.322 -1.927 132 HB1 ALA 19 1HB ALA 19 7.682 4.575 -0.489 133 HB2 ALA 19 2HB ALA 19 9.377 4.562 -0.997 134 HB3 ALA 19 3HB ALA 19 8.814 3.438 0.240 135 H CYS 20 H CYS 20 5.805 3.540 -1.533 136 HA CYS 20 HA CYS 20 4.789 1.652 0.231 137 HB2 CYS 20 2HB CYS 20 3.632 3.726 -0.314 138 HB3 CYS 20 1HB CYS 20 3.417 3.200 -1.976 139 H LYS 21 H LYS 21 4.673 1.674 -3.324 140 HA LYS 21 HA LYS 21 3.283 -0.696 -3.711 141 HB2 LYS 21 2HB LYS 21 3.681 1.072 -5.375 142 HB3 LYS 21 1HB LYS 21 5.365 0.602 -5.451 143 HG2 LYS 21 2HG LYS 21 4.759 -1.526 -6.411 144 HG3 LYS 21 1HG LYS 21 3.041 -1.135 -6.240 145 HD2 LYS 21 2HD LYS 21 3.376 0.839 -7.663 146 HD3 LYS 21 1HD LYS 21 5.060 0.375 -7.880 147 HE2 LYS 21 2HE LYS 21 4.359 -1.684 -8.971 148 HE3 LYS 21 1HE LYS 21 2.667 -1.259 -8.698 149 HZ1 LYS 21 1HZ LYS 21 3.351 -0.697 -10.944 150 HZ2 LYS 21 2HZ LYS 21 4.584 0.295 -10.352 151 HZ3 LYS 21 3HZ LYS 21 2.987 0.701 -10.083 152 H SER 22 H SER 22 6.760 -0.096 -3.321 153 HA SER 22 HA SER 22 7.493 -2.762 -3.936 154 HB2 SER 22 2HB SER 22 9.069 -0.814 -4.072 155 HB3 SER 22 1HB SER 22 9.059 -0.735 -2.311 156 HG SER 22 HG SER 22 10.043 -2.719 -2.202 157 H VAL 23 H VAL 23 7.065 -0.972 -0.907 158 HA VAL 23 HA VAL 23 7.683 -3.033 0.863 159 HB VAL 23 HB VAL 23 5.900 -0.602 1.229 160 HG11 VAL 23 1HG1 VAL 23 7.006 -2.432 3.355 161 HG12 VAL 23 2HG1 VAL 23 5.309 -2.285 2.901 162 HG13 VAL 23 3HG1 VAL 23 6.148 -0.918 3.637 163 HG21 VAL 23 1HG2 VAL 23 8.208 -0.093 0.730 164 HG22 VAL 23 2HG2 VAL 23 8.745 -1.171 2.018 165 HG23 VAL 23 3HG2 VAL 23 7.855 0.295 2.414 166 H CYS 24 H CYS 24 4.590 -2.120 -0.575 167 HA CYS 24 HA CYS 24 3.036 -3.977 0.762 168 HB2 CYS 24 2HB CYS 24 2.714 -2.712 -1.936 169 HB3 CYS 24 1HB CYS 24 1.529 -3.845 -1.283 170 H LYS 25 H LYS 25 4.894 -4.393 -2.220 171 HA LYS 25 HA LYS 25 3.927 -7.054 -2.609 172 HB2 LYS 25 2HB LYS 25 6.349 -5.686 -3.804 173 HB3 LYS 25 1HB LYS 25 5.675 -7.221 -4.343 174 HG2 LYS 25 2HG LYS 25 3.578 -6.083 -4.913 175 HG3 LYS 25 1HG LYS 25 4.285 -4.552 -4.416 176 HD2 LYS 25 2HD LYS 25 4.395 -4.728 -6.821 177 HD3 LYS 25 1HD LYS 25 6.026 -4.842 -6.159 178 HE2 LYS 25 2HE LYS 25 6.007 -7.250 -6.435 179 HE3 LYS 25 1HE LYS 25 4.326 -7.205 -6.963 180 HZ1 LYS 25 1HZ LYS 25 6.628 -5.985 -8.406 181 HZ2 LYS 25 2HZ LYS 25 5.015 -5.943 -8.902 182 HZ3 LYS 25 3HZ LYS 25 5.816 -7.406 -8.825 183 H GLU 26 H GLU 26 6.453 -5.648 -0.790 184 HA GLU 26 HA GLU 26 7.988 -8.023 -0.333 185 HB2 GLU 26 2HB GLU 26 7.879 -5.366 1.114 186 HB3 GLU 26 1HB GLU 26 8.999 -6.650 1.538 187 HG2 GLU 26 2HG GLU 26 10.095 -6.480 -0.586 188 HG3 GLU 26 1HG GLU 26 8.862 -5.371 -1.179 189 H HIS 27 H HIS 27 5.564 -6.232 1.517 190 HA HIS 27 HA HIS 27 5.593 -8.147 3.672 191 HB2 HIS 27 2HB HIS 27 3.836 -5.735 3.172 192 HB3 HIS 27 1HB HIS 27 3.649 -6.783 4.565 193 HD1 HIS 27 1HD HIS 27 4.562 -5.521 6.567 194 HD2 HIS 27 2HD HIS 27 6.852 -4.923 3.145 195 HE1 HIS 27 1HE HIS 27 6.424 -4.011 7.246 196 H TYR 28 H TYR 28 3.534 -7.522 0.884 197 HA TYR 28 HA TYR 28 1.898 -9.852 1.602 198 HB2 TYR 28 2HB TYR 28 0.978 -7.372 0.103 199 HB3 TYR 28 1HB TYR 28 -0.026 -8.722 0.601 200 HD1 TYR 28 1HD TYR 28 1.866 -5.792 1.792 201 HD2 TYR 28 2HD TYR 28 -1.015 -8.744 2.807 202 HE1 TYR 28 1HE TYR 28 1.348 -4.556 3.831 203 HE2 TYR 28 2HE TYR 28 -1.552 -7.507 4.865 204 HH TYR 28 HH TYR 28 -0.366 -4.322 5.506 205 H HIS 29 H HIS 29 2.442 -11.388 0.117 206 HA HIS 29 HA HIS 29 3.775 -10.591 -2.275 207 HB2 HIS 29 2HB HIS 29 3.111 -13.315 -1.199 208 HB3 HIS 29 1HB HIS 29 3.841 -13.089 -2.788 209 HD1 HIS 29 1HD HIS 29 4.714 -13.234 0.809 210 HD2 HIS 29 2HD HIS 29 6.391 -11.856 -2.732 211 HE1 HIS 29 1HE HIS 29 7.139 -12.828 1.304 212 H HIS 30 H HIS 30 0.529 -11.196 -1.573 213 HA HIS 30 HA HIS 30 -0.068 -11.532 -4.397 214 HB2 HIS 30 2HB HIS 30 -1.875 -11.571 -1.981 215 HB3 HIS 30 1HB HIS 30 -2.500 -11.568 -3.624 216 HD1 HIS 30 1HD HIS 30 -2.122 -13.761 -5.048 217 HD2 HIS 30 2HD HIS 30 -0.805 -13.964 -1.099 218 HE1 HIS 30 1HE HIS 30 -1.680 -16.194 -4.585 219 H ALA 31 H ALA 31 0.890 -9.055 -2.780 220 HA ALA 31 HA ALA 31 -1.060 -7.135 -3.801 221 HB1 ALA 31 1HB ALA 31 0.289 -5.459 -2.618 222 HB2 ALA 31 2HB ALA 31 1.412 -6.720 -2.110 223 HB3 ALA 31 3HB ALA 31 -0.249 -6.724 -1.520 224 H CYS 32 H CYS 32 -0.590 -5.899 -5.489 225 HA CYS 32 HA CYS 32 2.153 -6.100 -6.542 226 HB2 CYS 32 2HB CYS 32 1.329 -6.015 -8.794 227 HB3 CYS 32 1HB CYS 32 0.505 -7.318 -7.944 228 H LYS 33 H LYS 33 -0.392 -4.085 -5.510 229 HA LYS 33 HA LYS 33 1.114 -1.754 -6.341 230 HB2 LYS 33 2HB LYS 33 -0.611 -2.029 -8.035 231 HB3 LYS 33 1HB LYS 33 -1.841 -2.160 -6.790 232 HG2 LYS 33 2HG LYS 33 -1.473 0.147 -6.139 233 HG3 LYS 33 1HG LYS 33 -0.162 0.285 -7.313 234 HD2 LYS 33 2HD LYS 33 -1.696 -0.078 -9.131 235 HD3 LYS 33 1HD LYS 33 -3.023 -0.362 -8.008 236 HE2 LYS 33 2HE LYS 33 -1.483 2.221 -8.295 237 HE3 LYS 33 1HE LYS 33 -3.062 1.907 -8.996 238 HZ1 LYS 33 1HZ LYS 33 -3.213 3.162 -6.939 239 HZ2 LYS 33 2HZ LYS 33 -2.444 1.964 -6.087 240 HZ3 LYS 33 3HZ LYS 33 -3.981 1.674 -6.762 241 H GLY 34 H GLY 34 1.254 -0.269 -4.846 242 HA2 GLY 34 2HA GLY 34 -0.551 -0.400 -2.550 243 HA3 GLY 34 1HA GLY 34 1.184 -0.085 -2.384 244 H GLU 35 H GLU 35 -1.084 1.677 -1.749 245 HA GLU 35 HA GLU 35 -0.181 3.941 -3.372 246 HB2 GLU 35 2HB GLU 35 -2.371 2.896 -4.245 247 HB3 GLU 35 1HB GLU 35 -3.099 3.530 -2.767 248 HG2 GLU 35 2HG GLU 35 -3.522 5.032 -4.570 249 HG3 GLU 35 1HG GLU 35 -2.376 5.788 -3.459 250 H CYS 36 H CYS 36 -0.028 5.772 -2.152 251 HA CYS 36 HA CYS 36 -0.528 5.486 0.680 252 HB2 CYS 36 2HB CYS 36 0.773 7.724 -0.883 253 HB3 CYS 36 1HB CYS 36 0.691 7.616 0.873 254 H GLU 37 H GLU 37 -2.257 6.230 1.621 255 HA GLU 37 HA GLU 37 -3.852 8.254 0.221 256 HB2 GLU 37 2HB GLU 37 -4.977 5.807 1.605 257 HB3 GLU 37 1HB GLU 37 -5.913 7.089 0.858 258 HG2 GLU 37 2HG GLU 37 -4.874 6.465 -1.332 259 HG3 GLU 37 1HG GLU 37 -4.137 5.087 -0.520 260 H TYR 38 H TYR 38 -4.879 9.687 1.516 261 HA TYR 38 HA TYR 38 -3.847 9.916 4.203 262 HB2 TYR 38 2HB TYR 38 -5.602 11.718 2.529 263 HB3 TYR 38 1HB TYR 38 -5.155 12.079 4.191 264 HD1 TYR 38 1HD TYR 38 -2.934 12.746 4.748 265 HD2 TYR 38 2HD TYR 38 -3.936 11.848 0.728 266 HE1 TYR 38 1HE TYR 38 -0.881 13.823 4.015 267 HE2 TYR 38 2HE TYR 38 -1.862 12.914 -0.031 268 HH TYR 38 HH TYR 38 -0.298 14.670 0.845 269 H HIS 39 H HIS 39 -4.794 8.603 5.588 270 HA HIS 39 HA HIS 39 -7.715 8.421 5.488 271 HB2 HIS 39 2HB HIS 39 -6.545 6.321 4.852 272 HB3 HIS 39 1HB HIS 39 -5.742 6.316 6.412 273 HD1 HIS 39 1HD HIS 39 -9.033 5.511 4.767 274 HD2 HIS 39 2HD HIS 39 -7.353 5.541 8.572 275 HE1 HIS 39 1HE HIS 39 -10.563 4.161 6.198 276 H GLY 40 H GLY 40 -8.288 9.886 6.957 277 HA2 GLY 40 2HA GLY 40 -8.874 10.443 9.115 278 HA3 GLY 40 1HA GLY 40 -7.710 9.268 9.715 279 H ARG 41 H ARG 41 -5.739 9.915 10.283 280 HA ARG 41 HA ARG 41 -5.293 12.815 10.425 281 HB2 ARG 41 2HB ARG 41 -3.891 10.550 11.852 282 HB3 ARG 41 1HB ARG 41 -3.666 12.262 12.153 283 HG2 ARG 41 2HG ARG 41 -6.273 10.833 12.542 284 HG3 ARG 41 1HG ARG 41 -5.068 11.032 13.815 285 HD2 ARG 41 2HD ARG 41 -5.262 13.471 13.577 286 HD3 ARG 41 1HD ARG 41 -6.481 13.240 12.327 287 HE ARG 41 HE ARG 41 -7.941 12.321 13.948 288 HH11 ARG 41 1HH1 ARG 41 -5.035 13.749 15.389 289 HH12 ARG 41 2HH1 ARG 41 -5.768 14.071 16.889 290 HH21 ARG 41 1HH2 ARG 41 -8.925 12.729 16.018 291 HH22 ARG 41 2HH2 ARG 41 -8.041 13.473 17.268 292 H GLU 42 H GLU 42 -3.546 9.806 9.799 293 HA GLU 42 HA GLU 42 -1.281 11.263 8.666 294 HB2 GLU 42 2HB GLU 42 -1.617 8.410 9.575 295 HB3 GLU 42 1HB GLU 42 -0.124 9.112 8.979 296 HG2 GLU 42 2HG GLU 42 -1.593 10.071 11.426 297 HG3 GLU 42 1HG GLU 42 -0.259 8.922 11.455 298 H VAL 43 H VAL 43 -0.215 10.202 6.809 299 HA VAL 43 HA VAL 43 -2.145 9.038 4.951 300 HB VAL 43 HB VAL 43 -0.772 11.030 4.153 301 HG11 VAL 43 1HG1 VAL 43 1.324 10.571 5.297 302 HG12 VAL 43 2HG1 VAL 43 1.567 10.713 3.546 303 HG13 VAL 43 3HG1 VAL 43 1.521 9.120 4.305 304 HG21 VAL 43 1HG2 VAL 43 -0.313 8.458 2.656 305 HG22 VAL 43 2HG2 VAL 43 -0.127 10.077 1.979 306 HG23 VAL 43 3HG2 VAL 43 -1.714 9.521 2.513 307 H HIS 44 H HIS 44 -1.867 6.924 4.266 308 HA HIS 44 HA HIS 44 0.557 5.641 5.183 309 HB2 HIS 44 2HB HIS 44 -1.856 5.344 6.584 310 HB3 HIS 44 1HB HIS 44 -1.623 3.839 5.696 311 HD1 HIS 44 1HD HIS 44 -1.108 2.615 8.018 312 HD2 HIS 44 2HD HIS 44 1.550 5.642 6.975 313 HE1 HIS 44 1HE HIS 44 0.881 2.360 9.532 314 H CYS 45 H CYS 45 0.843 3.515 4.383 315 HA CYS 45 HA CYS 45 0.339 3.478 1.552 316 HB2 CYS 45 2HB CYS 45 2.571 3.119 2.407 317 HB3 CYS 45 1HB CYS 45 2.004 1.814 3.437 318 H HIS 46 H HIS 46 -1.508 2.470 0.873 319 HA HIS 46 HA HIS 46 -2.486 0.247 2.462 320 HB2 HIS 46 2HB HIS 46 -3.838 1.949 0.359 321 HB3 HIS 46 1HB HIS 46 -4.576 0.558 1.142 322 HD1 HIS 46 1HD HIS 46 -5.741 3.455 1.341 323 HD2 HIS 46 2HD HIS 46 -3.290 1.659 4.162 324 HE1 HIS 46 1HE HIS 46 -6.284 4.572 3.543 325 H CYS 47 H CYS 47 -2.309 -1.718 1.716 326 HA CYS 47 HA CYS 47 -1.018 -2.061 -0.859 327 HB2 CYS 47 2HB CYS 47 -1.402 -3.976 1.438 328 HB3 CYS 47 1HB CYS 47 -0.447 -4.271 -0.013 329 H TYR 48 H TYR 48 -2.036 -2.875 -2.545 330 HA TYR 48 HA TYR 48 -4.706 -4.010 -2.116 331 HB2 TYR 48 2HB TYR 48 -3.556 -2.738 -4.587 332 HB3 TYR 48 1HB TYR 48 -5.193 -3.328 -4.383 333 HD1 TYR 48 1HD TYR 48 -6.738 -2.093 -2.830 334 HD2 TYR 48 2HD TYR 48 -2.919 -0.606 -3.934 335 HE1 TYR 48 1HE TYR 48 -7.439 0.159 -2.182 336 HE2 TYR 48 2HE TYR 48 -3.601 1.641 -3.273 337 HH TYR 48 HH TYR 48 -6.171 2.470 -1.450 338 H GLY 49 H GLY 49 -5.238 -5.852 -3.188 339 HA2 GLY 49 2HA GLY 49 -3.924 -7.076 -5.290 340 HA3 GLY 49 1HA GLY 49 -3.223 -7.731 -3.814 341 H ASP 50 H ASP 50 -4.070 -9.740 -3.886 342 HA ASP 50 HA ASP 50 -7.010 -9.948 -3.772 343 HB2 ASP 50 2HB ASP 50 -6.050 -11.204 -5.659 344 HB3 ASP 50 1HB ASP 50 -4.964 -12.036 -4.549 345 H TYR 51 H TYR 51 -7.845 -10.634 -1.855 346 HA TYR 51 HA TYR 51 -5.862 -11.551 0.054 347 HB2 TYR 51 2HB TYR 51 -7.243 -10.684 1.874 348 HB3 TYR 51 1HB TYR 51 -6.779 -9.411 0.770 349 HD1 TYR 51 1HD TYR 51 -8.444 -8.037 -0.217 350 HD2 TYR 51 2HD TYR 51 -9.594 -11.586 1.815 351 HE1 TYR 51 1HE TYR 51 -10.792 -7.307 -0.267 352 HE2 TYR 51 2HE TYR 51 -11.926 -10.879 1.766 353 HH TYR 51 HH TYR 51 -13.225 -8.870 1.579 354 H HIS 52 H HIS 52 -6.262 -13.123 1.386 355 HA HIS 52 HA HIS 52 -8.657 -14.507 1.650 356 HB2 HIS 52 2HB HIS 52 -7.780 -16.729 0.697 357 HB3 HIS 52 1HB HIS 52 -8.253 -15.536 -0.498 358 HD1 HIS 52 1HD HIS 52 -6.420 -14.811 -2.208 359 HD2 HIS 52 2HD HIS 52 -4.988 -17.137 0.939 360 HE1 HIS 52 1HE HIS 52 -4.087 -15.441 -2.830 Start of MODEL 18 1 H1 ALA 1 H ALA 1 -3.568 -10.596 -12.867 2 HA ALA 1 HA ALA 1 -4.183 -10.381 -10.205 3 HB1 ALA 1 1HB ALA 1 -1.905 -10.181 -11.108 4 HB2 ALA 1 2HB ALA 1 -2.270 -8.884 -9.968 5 HB3 ALA 1 3HB ALA 1 -2.291 -8.566 -11.701 6 H HIS 2 H HIS 2 -5.965 -9.450 -9.462 7 HA HIS 2 HA HIS 2 -6.697 -6.811 -10.414 8 HB2 HIS 2 2HB HIS 2 -8.149 -9.010 -9.103 9 HB3 HIS 2 1HB HIS 2 -8.620 -7.385 -8.620 10 HD1 HIS 2 1HD HIS 2 -10.338 -6.359 -10.026 11 HD2 HIS 2 2HD HIS 2 -8.162 -9.224 -12.091 12 HE1 HIS 2 1HE HIS 2 -11.408 -6.533 -12.286 13 H CYS 3 H CYS 3 -6.838 -5.070 -9.180 14 HA CYS 3 HA CYS 3 -5.634 -5.286 -6.524 15 HB2 CYS 3 2HB CYS 3 -5.418 -2.971 -8.458 16 HB3 CYS 3 1HB CYS 3 -4.654 -3.081 -6.882 17 H ASP 4 H ASP 4 -7.947 -5.662 -6.059 18 HA ASP 4 HA ASP 4 -9.414 -3.108 -5.917 19 HB2 ASP 4 2HB ASP 4 -10.505 -5.875 -6.378 20 HB3 ASP 4 1HB ASP 4 -11.508 -4.525 -5.878 21 H HIS 5 H HIS 5 -8.835 -6.191 -4.333 22 HA HIS 5 HA HIS 5 -10.259 -5.311 -1.995 23 HB2 HIS 5 2HB HIS 5 -10.301 -7.702 -2.781 24 HB3 HIS 5 1HB HIS 5 -8.602 -7.819 -2.334 25 HD1 HIS 5 1HD HIS 5 -8.079 -8.158 0.193 26 HD2 HIS 5 2HD HIS 5 -12.082 -7.434 -0.628 27 HE1 HIS 5 1HE HIS 5 -9.315 -8.570 2.344 28 H PHE 6 H PHE 6 -9.394 -4.572 -0.158 29 HA PHE 6 HA PHE 6 -6.611 -3.829 -0.213 30 HB2 PHE 6 2HB PHE 6 -8.785 -3.271 1.810 31 HB3 PHE 6 1HB PHE 6 -7.146 -2.648 1.900 32 HD1 PHE 6 1HD PHE 6 -6.366 -0.987 0.217 33 HD2 PHE 6 2HD PHE 6 -10.426 -2.268 0.432 34 HE1 PHE 6 1HE PHE 6 -7.062 0.972 -1.074 35 HE2 PHE 6 2HE PHE 6 -11.116 -0.306 -0.866 36 HZ PHE 6 HZ PHE 6 -9.441 1.316 -1.619 37 H LEU 7 H LEU 7 -5.195 -5.139 0.506 38 HA LEU 7 HA LEU 7 -5.793 -7.459 2.101 39 HB2 LEU 7 2HB LEU 7 -3.144 -6.232 1.346 40 HB3 LEU 7 1HB LEU 7 -3.364 -7.817 2.055 41 HG LEU 7 HG LEU 7 -4.360 -6.981 -0.667 42 HD11 LEU 7 1HD1 LEU 7 -2.014 -8.648 0.187 43 HD12 LEU 7 2HD1 LEU 7 -1.971 -7.085 -0.649 44 HD13 LEU 7 3HD1 LEU 7 -2.600 -8.514 -1.464 45 HD21 LEU 7 1HD2 LEU 7 -4.320 -9.671 0.702 46 HD22 LEU 7 2HD2 LEU 7 -4.785 -9.375 -0.971 47 HD23 LEU 7 3HD2 LEU 7 -5.756 -8.711 0.339 48 H GLY 8 H GLY 8 -4.480 -4.277 2.575 49 HA2 GLY 8 2HA GLY 8 -5.183 -3.884 5.126 50 HA3 GLY 8 1HA GLY 8 -3.639 -4.723 5.246 51 H GLU 9 H GLU 9 -3.399 -2.376 6.245 52 HA GLU 9 HA GLU 9 -2.370 -0.713 4.099 53 HB2 GLU 9 2HB GLU 9 -2.522 1.173 5.657 54 HB3 GLU 9 1HB GLU 9 -4.081 0.402 5.476 55 HG2 GLU 9 2HG GLU 9 -2.229 -0.050 7.818 56 HG3 GLU 9 1HG GLU 9 -3.524 1.137 7.799 57 H ALA 10 H ALA 10 -0.284 -0.025 4.195 58 HA ALA 10 HA ALA 10 1.386 -1.232 6.286 59 HB1 ALA 10 1HB ALA 10 1.702 -2.377 4.139 60 HB2 ALA 10 2HB ALA 10 3.149 -1.497 4.636 61 HB3 ALA 10 3HB ALA 10 2.103 -0.831 3.379 62 HA PRO 11 HA PRO 11 2.640 3.022 6.795 63 HB2 PRO 11 2HB PRO 11 4.495 2.615 8.712 64 HB3 PRO 11 1HB PRO 11 2.765 2.494 9.052 65 HG2 PRO 11 2HG PRO 11 4.767 0.325 8.579 66 HG3 PRO 11 1HG PRO 11 3.440 0.386 9.756 67 HD2 PRO 11 2HD PRO 11 3.355 -0.961 7.365 68 HD3 PRO 11 1HD PRO 11 1.921 -0.369 8.222 69 H VAL 12 H VAL 12 4.235 4.284 5.907 70 HA VAL 12 HA VAL 12 6.755 3.037 5.131 71 HB VAL 12 HB VAL 12 5.209 2.793 3.205 72 HG11 VAL 12 1HG1 VAL 12 4.508 4.779 1.943 73 HG12 VAL 12 2HG1 VAL 12 5.061 5.798 3.281 74 HG13 VAL 12 3HG1 VAL 12 3.753 4.629 3.522 75 HG21 VAL 12 1HG2 VAL 12 7.437 4.772 2.715 76 HG22 VAL 12 2HG2 VAL 12 6.649 3.794 1.476 77 HG23 VAL 12 3HG2 VAL 12 7.592 3.016 2.748 78 H TYR 13 H TYR 13 8.466 4.459 5.105 79 HA TYR 13 HA TYR 13 7.953 7.271 5.020 80 HB2 TYR 13 2HB TYR 13 7.954 6.887 7.442 81 HB3 TYR 13 1HB TYR 13 9.464 5.996 7.327 82 HD1 TYR 13 1HD TYR 13 11.560 7.117 7.269 83 HD2 TYR 13 2HD TYR 13 7.957 9.371 7.099 84 HE1 TYR 13 1HE TYR 13 12.839 9.163 7.637 85 HE2 TYR 13 2HE TYR 13 9.226 11.432 7.469 86 HH TYR 13 HH TYR 13 11.454 12.057 8.520 87 HA PRO 14 HA PRO 14 8.657 8.869 4.273 88 HB2 PRO 14 2HB PRO 14 9.677 9.826 1.778 89 HB3 PRO 14 1HB PRO 14 9.962 10.496 3.384 90 HG2 PRO 14 2HG PRO 14 11.908 9.322 1.815 91 HG3 PRO 14 1HG PRO 14 11.990 9.481 3.578 92 HD2 PRO 14 2HD PRO 14 11.190 7.118 1.923 93 HD3 PRO 14 1HD PRO 14 12.181 7.178 3.398 94 H CYS 15 H CYS 15 6.909 9.510 2.810 95 HA CYS 15 HA CYS 15 6.011 7.283 1.287 96 HB2 CYS 15 2HB CYS 15 4.264 8.297 2.484 97 HB3 CYS 15 1HB CYS 15 4.681 9.917 1.955 98 H LYS 16 H LYS 16 7.325 7.035 -0.313 99 HA LYS 16 HA LYS 16 6.852 8.802 -2.610 100 HB2 LYS 16 2HB LYS 16 9.256 7.285 -1.730 101 HB3 LYS 16 1HB LYS 16 8.866 7.142 -3.432 102 HG2 LYS 16 2HG LYS 16 10.498 8.890 -3.091 103 HG3 LYS 16 1HG LYS 16 8.986 9.577 -3.661 104 HD2 LYS 16 2HD LYS 16 8.448 10.229 -1.336 105 HD3 LYS 16 1HD LYS 16 10.012 9.589 -0.819 106 HE2 LYS 16 2HE LYS 16 11.156 11.156 -2.300 107 HE3 LYS 16 1HE LYS 16 9.605 11.783 -2.849 108 HZ1 LYS 16 1HZ LYS 16 10.699 11.980 -0.091 109 HZ2 LYS 16 2HZ LYS 16 9.186 12.543 -0.572 110 HZ3 LYS 16 3HZ LYS 16 10.580 13.213 -1.215 111 H GLU 17 H GLU 17 6.052 7.709 -4.450 112 HA GLU 17 HA GLU 17 4.252 5.641 -3.843 113 HB2 GLU 17 2HB GLU 17 5.248 6.453 -6.566 114 HB3 GLU 17 1HB GLU 17 3.793 5.532 -6.225 115 HG2 GLU 17 2HG GLU 17 2.915 7.466 -4.975 116 HG3 GLU 17 1HG GLU 17 4.345 8.377 -5.463 117 H LYS 18 H LYS 18 7.338 5.589 -5.482 118 HA LYS 18 HA LYS 18 7.390 2.881 -6.227 119 HB2 LYS 18 2HB LYS 18 9.711 4.663 -5.478 120 HB3 LYS 18 1HB LYS 18 9.839 3.142 -6.349 121 HG2 LYS 18 2HG LYS 18 8.598 4.068 -8.207 122 HG3 LYS 18 1HG LYS 18 8.363 5.577 -7.334 123 HD2 LYS 18 2HD LYS 18 10.822 5.874 -7.277 124 HD3 LYS 18 1HD LYS 18 10.993 4.405 -8.231 125 HE2 LYS 18 2HE LYS 18 9.712 5.409 -10.043 126 HE3 LYS 18 1HE LYS 18 9.494 6.877 -9.090 127 HZ1 LYS 18 1HZ LYS 18 12.084 5.794 -10.056 128 HZ2 LYS 18 2HZ LYS 18 11.893 7.171 -9.107 129 HZ3 LYS 18 3HZ LYS 18 11.279 7.147 -10.659 130 H ALA 19 H ALA 19 8.652 4.489 -3.351 131 HA ALA 19 HA ALA 19 9.595 2.161 -2.021 132 HB1 ALA 19 1HB ALA 19 9.712 3.577 -0.034 133 HB2 ALA 19 2HB ALA 19 8.708 4.791 -0.812 134 HB3 ALA 19 3HB ALA 19 10.327 4.457 -1.435 135 H CYS 20 H CYS 20 6.603 3.967 -1.900 136 HA CYS 20 HA CYS 20 5.272 2.656 0.138 137 HB2 CYS 20 2HB CYS 20 4.463 4.726 -0.827 138 HB3 CYS 20 1HB CYS 20 4.211 3.940 -2.378 139 H LYS 21 H LYS 21 5.052 2.005 -3.377 140 HA LYS 21 HA LYS 21 3.417 -0.252 -3.233 141 HB2 LYS 21 2HB LYS 21 3.908 1.024 -5.294 142 HB3 LYS 21 1HB LYS 21 5.554 0.419 -5.268 143 HG2 LYS 21 2HG LYS 21 4.745 -1.850 -5.635 144 HG3 LYS 21 1HG LYS 21 3.077 -1.273 -5.600 145 HD2 LYS 21 2HD LYS 21 3.574 0.178 -7.545 146 HD3 LYS 21 1HD LYS 21 5.203 -0.483 -7.593 147 HE2 LYS 21 2HE LYS 21 2.678 -2.109 -7.901 148 HE3 LYS 21 1HE LYS 21 3.661 -1.523 -9.239 149 HZ1 LYS 21 1HZ LYS 21 4.151 -3.830 -8.674 150 HZ2 LYS 21 2HZ LYS 21 4.630 -3.380 -7.123 151 HZ3 LYS 21 3HZ LYS 21 5.491 -2.852 -8.454 152 H SER 22 H SER 22 6.882 0.118 -3.018 153 HA SER 22 HA SER 22 7.537 -2.617 -3.101 154 HB2 SER 22 2HB SER 22 9.037 -0.259 -1.981 155 HB3 SER 22 1HB SER 22 9.751 -1.841 -2.278 156 HG SER 22 HG SER 22 8.815 0.095 -4.049 157 H VAL 23 H VAL 23 7.335 -0.372 -0.306 158 HA VAL 23 HA VAL 23 7.761 -2.305 1.683 159 HB VAL 23 HB VAL 23 6.309 0.367 1.826 160 HG11 VAL 23 1HG1 VAL 23 6.650 0.263 4.254 161 HG12 VAL 23 2HG1 VAL 23 7.288 -1.374 4.085 162 HG13 VAL 23 3HG1 VAL 23 5.602 -1.043 3.696 163 HG21 VAL 23 1HG2 VAL 23 9.109 -0.458 2.563 164 HG22 VAL 23 2HG2 VAL 23 8.409 1.126 2.862 165 HG23 VAL 23 3HG2 VAL 23 8.634 0.561 1.203 166 H CYS 24 H CYS 24 4.855 -1.175 0.137 167 HA CYS 24 HA CYS 24 2.890 -2.477 1.592 168 HB2 CYS 24 2HB CYS 24 2.428 -0.827 -0.121 169 HB3 CYS 24 1HB CYS 24 3.129 -1.859 -1.352 170 H LYS 25 H LYS 25 4.835 -3.667 -1.166 171 HA LYS 25 HA LYS 25 3.678 -6.274 -1.182 172 HB2 LYS 25 2HB LYS 25 6.230 -5.232 -2.407 173 HB3 LYS 25 1HB LYS 25 5.583 -6.844 -2.671 174 HG2 LYS 25 2HG LYS 25 3.634 -5.935 -3.756 175 HG3 LYS 25 1HG LYS 25 4.145 -4.292 -3.365 176 HD2 LYS 25 2HD LYS 25 4.674 -4.784 -5.682 177 HD3 LYS 25 1HD LYS 25 6.153 -4.609 -4.744 178 HE2 LYS 25 2HE LYS 25 6.317 -7.077 -4.599 179 HE3 LYS 25 1HE LYS 25 4.873 -7.207 -5.596 180 HZ1 LYS 25 1HZ LYS 25 7.407 -5.907 -6.454 181 HZ2 LYS 25 2HZ LYS 25 6.044 -6.147 -7.415 182 HZ3 LYS 25 3HZ LYS 25 6.943 -7.458 -6.867 183 H GLU 26 H GLU 26 6.160 -4.807 0.665 184 HA GLU 26 HA GLU 26 7.518 -7.229 1.367 185 HB2 GLU 26 2HB GLU 26 7.461 -4.580 2.824 186 HB3 GLU 26 1HB GLU 26 8.590 -5.893 3.125 187 HG2 GLU 26 2HG GLU 26 8.365 -4.313 0.577 188 HG3 GLU 26 1HG GLU 26 9.592 -4.095 1.818 189 H HIS 27 H HIS 27 5.033 -5.224 2.806 190 HA HIS 27 HA HIS 27 4.687 -6.950 5.076 191 HB2 HIS 27 2HB HIS 27 2.985 -4.691 4.005 192 HB3 HIS 27 1HB HIS 27 2.549 -5.619 5.427 193 HD1 HIS 27 1HD HIS 27 3.344 -4.624 7.592 194 HD2 HIS 27 2HD HIS 27 5.566 -3.341 4.331 195 HE1 HIS 27 1HE HIS 27 4.939 -2.899 8.485 196 H TYR 28 H TYR 28 2.957 -6.406 2.037 197 HA TYR 28 HA TYR 28 1.511 -8.918 2.485 198 HB2 TYR 28 2HB TYR 28 0.509 -6.472 0.992 199 HB3 TYR 28 1HB TYR 28 -0.397 -7.944 1.322 200 HD1 TYR 28 1HD TYR 28 -1.244 -8.387 3.607 201 HD2 TYR 28 2HD TYR 28 0.801 -4.782 2.662 202 HE1 TYR 28 1HE TYR 28 -2.038 -7.388 5.702 203 HE2 TYR 28 2HE TYR 28 0.030 -3.772 4.734 204 HH TYR 28 HH TYR 28 -1.612 -4.017 6.456 205 H HIS 29 H HIS 29 2.543 -10.301 1.180 206 HA HIS 29 HA HIS 29 4.076 -9.511 -1.055 207 HB2 HIS 29 2HB HIS 29 3.140 -12.283 -0.279 208 HB3 HIS 29 1HB HIS 29 4.321 -11.942 -1.531 209 HD1 HIS 29 1HD HIS 29 4.972 -13.682 1.011 210 HD2 HIS 29 2HD HIS 29 5.820 -9.635 0.589 211 HE1 HIS 29 1HE HIS 29 6.892 -13.211 2.570 212 H HIS 30 H HIS 30 0.753 -10.337 -0.761 213 HA HIS 30 HA HIS 30 0.456 -10.902 -3.586 214 HB2 HIS 30 2HB HIS 30 -1.547 -10.724 -1.346 215 HB3 HIS 30 1HB HIS 30 -2.033 -10.895 -3.025 216 HD1 HIS 30 1HD HIS 30 -1.633 -13.183 -4.142 217 HD2 HIS 30 2HD HIS 30 -0.484 -13.001 -0.156 218 HE1 HIS 30 1HE HIS 30 -1.241 -15.575 -3.412 219 H ALA 31 H ALA 31 0.969 -8.106 -2.041 220 HA ALA 31 HA ALA 31 -1.124 -6.494 -3.086 221 HB1 ALA 31 1HB ALA 31 0.101 -5.877 -1.065 222 HB2 ALA 31 2HB ALA 31 0.181 -4.611 -2.290 223 HB3 ALA 31 3HB ALA 31 1.566 -5.669 -2.022 224 H CYS 32 H CYS 32 -1.340 -5.729 -4.997 225 HA CYS 32 HA CYS 32 0.915 -5.833 -6.852 226 HB2 CYS 32 2HB CYS 32 -0.918 -5.572 -8.597 227 HB3 CYS 32 1HB CYS 32 -0.930 -7.079 -7.688 228 H LYS 33 H LYS 33 -1.331 -3.720 -5.295 229 HA LYS 33 HA LYS 33 0.148 -1.462 -6.334 230 HB2 LYS 33 2HB LYS 33 -1.771 -1.319 -7.721 231 HB3 LYS 33 1HB LYS 33 -2.855 -1.788 -6.422 232 HG2 LYS 33 2HG LYS 33 -2.501 0.374 -5.330 233 HG3 LYS 33 1HG LYS 33 -1.373 0.839 -6.592 234 HD2 LYS 33 2HD LYS 33 -4.185 0.058 -7.265 235 HD3 LYS 33 1HD LYS 33 -3.811 1.686 -6.703 236 HE2 LYS 33 2HE LYS 33 -2.583 0.326 -9.105 237 HE3 LYS 33 1HE LYS 33 -3.848 1.553 -9.157 238 HZ1 LYS 33 1HZ LYS 33 -2.245 3.021 -7.923 239 HZ2 LYS 33 2HZ LYS 33 -1.849 2.717 -9.515 240 HZ3 LYS 33 3HZ LYS 33 -1.023 1.909 -8.296 241 H GLY 34 H GLY 34 0.737 -0.122 -4.815 242 HA2 GLY 34 2HA GLY 34 -0.669 -0.151 -2.246 243 HA3 GLY 34 1HA GLY 34 1.091 -0.317 -2.313 244 H GLU 35 H GLU 35 -1.304 1.850 -1.854 245 HA GLU 35 HA GLU 35 0.503 4.014 -2.693 246 HB2 GLU 35 2HB GLU 35 -2.444 3.991 -3.344 247 HB3 GLU 35 1HB GLU 35 -1.395 5.389 -3.527 248 HG2 GLU 35 2HG GLU 35 0.014 4.025 -5.066 249 HG3 GLU 35 1HG GLU 35 -1.219 2.774 -4.989 250 H CYS 36 H CYS 36 0.642 5.776 -1.450 251 HA CYS 36 HA CYS 36 -0.152 5.701 1.237 252 HB2 CYS 36 2HB CYS 36 0.677 8.044 -0.464 253 HB3 CYS 36 1HB CYS 36 0.531 8.075 1.281 254 H GLU 37 H GLU 37 -2.069 6.081 2.040 255 HA GLU 37 HA GLU 37 -3.937 7.801 0.559 256 HB2 GLU 37 2HB GLU 37 -4.425 5.357 2.247 257 HB3 GLU 37 1HB GLU 37 -5.699 6.444 1.727 258 HG2 GLU 37 2HG GLU 37 -3.875 5.110 -0.241 259 HG3 GLU 37 1HG GLU 37 -5.310 4.306 0.390 260 H TYR 38 H TYR 38 -4.127 9.640 1.582 261 HA TYR 38 HA TYR 38 -3.476 9.937 4.369 262 HB2 TYR 38 2HB TYR 38 -4.675 11.880 2.380 263 HB3 TYR 38 1HB TYR 38 -4.178 12.294 4.012 264 HD1 TYR 38 1HD TYR 38 -1.836 12.380 4.593 265 HD2 TYR 38 2HD TYR 38 -3.091 11.605 0.620 266 HE1 TYR 38 1HE TYR 38 0.420 12.957 3.774 267 HE2 TYR 38 2HE TYR 38 -0.861 12.154 -0.217 268 HH TYR 38 HH TYR 38 1.831 12.420 1.723 269 H HIS 39 H HIS 39 -4.901 9.036 5.710 270 HA HIS 39 HA HIS 39 -7.713 9.679 5.248 271 HB2 HIS 39 2HB HIS 39 -7.299 7.307 4.602 272 HB3 HIS 39 1HB HIS 39 -6.710 6.988 6.225 273 HD1 HIS 39 1HD HIS 39 -8.555 5.387 7.078 274 HD2 HIS 39 2HD HIS 39 -10.069 8.870 5.365 275 HE1 HIS 39 1HE HIS 39 -11.028 5.348 7.477 276 H GLY 40 H GLY 40 -7.858 11.221 6.694 277 HA2 GLY 40 2HA GLY 40 -8.374 12.044 8.758 278 HA3 GLY 40 1HA GLY 40 -8.086 10.443 9.427 279 H ARG 41 H ARG 41 -6.405 10.228 10.672 280 HA ARG 41 HA ARG 41 -4.571 12.436 11.057 281 HB2 ARG 41 2HB ARG 41 -4.775 9.757 12.419 282 HB3 ARG 41 1HB ARG 41 -3.625 11.007 12.852 283 HG2 ARG 41 2HG ARG 41 -5.445 12.487 13.472 284 HG3 ARG 41 1HG ARG 41 -6.620 11.255 13.000 285 HD2 ARG 41 2HD ARG 41 -5.794 9.755 14.697 286 HD3 ARG 41 1HD ARG 41 -4.493 10.868 15.102 287 HE ARG 41 HE ARG 41 -7.063 12.048 15.366 288 HH11 ARG 41 1HH1 ARG 41 -4.759 9.915 17.025 289 HH12 ARG 41 2HH1 ARG 41 -5.314 10.308 18.588 290 HH21 ARG 41 1HH2 ARG 41 -7.785 12.594 17.546 291 HH22 ARG 41 2HH2 ARG 41 -7.031 11.851 18.888 292 H GLU 42 H GLU 42 -4.363 9.070 10.022 293 HA GLU 42 HA GLU 42 -1.491 9.349 9.666 294 HB2 GLU 42 2HB GLU 42 -3.238 6.897 9.578 295 HB3 GLU 42 1HB GLU 42 -1.491 6.918 9.464 296 HG2 GLU 42 2HG GLU 42 -3.121 7.764 11.850 297 HG3 GLU 42 1HG GLU 42 -2.208 6.265 11.682 298 H VAL 43 H VAL 43 -0.579 8.168 7.853 299 HA VAL 43 HA VAL 43 -2.229 7.957 5.500 300 HB VAL 43 HB VAL 43 -1.042 10.123 5.196 301 HG11 VAL 43 1HG1 VAL 43 0.859 9.765 6.679 302 HG12 VAL 43 2HG1 VAL 43 1.403 10.218 5.042 303 HG13 VAL 43 3HG1 VAL 43 1.449 8.529 5.559 304 HG21 VAL 43 1HG2 VAL 43 -1.373 8.792 3.195 305 HG22 VAL 43 2HG2 VAL 43 0.134 7.928 3.506 306 HG23 VAL 43 3HG2 VAL 43 0.178 9.638 3.104 307 H HIS 44 H HIS 44 -2.126 5.929 5.002 308 HA HIS 44 HA HIS 44 0.440 4.559 5.335 309 HB2 HIS 44 2HB HIS 44 -2.311 3.393 5.833 310 HB3 HIS 44 1HB HIS 44 -0.821 2.464 5.775 311 HD1 HIS 44 1HD HIS 44 -3.042 3.481 8.213 312 HD2 HIS 44 2HD HIS 44 1.063 3.961 7.812 313 HE1 HIS 44 1HE HIS 44 -2.155 3.811 10.537 314 H CYS 45 H CYS 45 0.762 2.843 3.874 315 HA CYS 45 HA CYS 45 -0.298 3.404 1.285 316 HB2 CYS 45 2HB CYS 45 1.751 1.545 2.418 317 HB3 CYS 45 1HB CYS 45 1.241 1.399 0.716 318 H HIS 46 H HIS 46 -2.219 2.680 0.811 319 HA HIS 46 HA HIS 46 -3.231 0.344 2.107 320 HB2 HIS 46 2HB HIS 46 -4.422 2.207 0.041 321 HB3 HIS 46 1HB HIS 46 -5.254 0.773 0.629 322 HD1 HIS 46 1HD HIS 46 -7.048 2.745 1.416 323 HD2 HIS 46 2HD HIS 46 -3.459 2.485 3.493 324 HE1 HIS 46 1HE HIS 46 -7.399 3.981 3.584 325 H CYS 47 H CYS 47 -3.090 -1.559 1.430 326 HA CYS 47 HA CYS 47 -1.731 -2.044 -1.071 327 HB2 CYS 47 2HB CYS 47 -2.091 -3.685 1.417 328 HB3 CYS 47 1HB CYS 47 -1.361 -4.311 -0.060 329 H TYR 48 H TYR 48 -2.873 -2.482 -2.677 330 HA TYR 48 HA TYR 48 -5.444 -3.870 -2.501 331 HB2 TYR 48 2HB TYR 48 -3.942 -2.708 -4.850 332 HB3 TYR 48 1HB TYR 48 -5.570 -3.351 -4.887 333 HD1 TYR 48 1HD TYR 48 -3.486 -0.570 -3.597 334 HD2 TYR 48 2HD TYR 48 -7.394 -1.966 -4.450 335 HE1 TYR 48 1HE TYR 48 -4.329 1.710 -3.336 336 HE2 TYR 48 2HE TYR 48 -8.274 0.301 -4.183 337 HH TYR 48 HH TYR 48 -6.224 2.998 -4.130 338 H GLY 49 H GLY 49 -5.470 -6.021 -3.147 339 HA2 GLY 49 2HA GLY 49 -3.208 -6.957 -4.703 340 HA3 GLY 49 1HA GLY 49 -3.288 -7.579 -3.070 341 H ASP 50 H ASP 50 -3.303 -9.011 -5.437 342 HA ASP 50 HA ASP 50 -6.003 -10.147 -5.609 343 HB2 ASP 50 2HB ASP 50 -4.671 -9.533 -7.717 344 HB3 ASP 50 1HB ASP 50 -3.543 -10.801 -7.263 345 H TYR 51 H TYR 51 -6.280 -11.899 -4.325 346 HA TYR 51 HA TYR 51 -3.910 -13.465 -3.661 347 HB2 TYR 51 2HB TYR 51 -4.363 -13.431 -1.293 348 HB3 TYR 51 1HB TYR 51 -4.221 -11.779 -1.869 349 HD1 TYR 51 1HD TYR 51 -6.147 -14.020 0.059 350 HD2 TYR 51 2HD TYR 51 -6.529 -10.579 -2.423 351 HE1 TYR 51 1HE TYR 51 -8.305 -13.519 1.093 352 HE2 TYR 51 2HE TYR 51 -8.694 -10.075 -1.390 353 HH TYR 51 HH TYR 51 -10.496 -11.222 -0.144 354 H HIS 52 H HIS 52 -4.256 -15.563 -3.490 355 HA HIS 52 HA HIS 52 -6.969 -16.535 -3.040 356 HB2 HIS 52 2HB HIS 52 -4.926 -17.662 -4.982 357 HB3 HIS 52 1HB HIS 52 -6.388 -18.507 -4.499 358 HD1 HIS 52 1HD HIS 52 -8.646 -17.558 -5.463 359 HD2 HIS 52 2HD HIS 52 -5.204 -15.727 -6.884 360 HE1 HIS 52 1HE HIS 52 -9.337 -16.311 -7.528 Start of MODEL 19 1 H1 ALA 1 H ALA 1 -6.583 -12.412 -12.640 2 HA ALA 1 HA ALA 1 -7.668 -10.427 -11.927 3 HB1 ALA 1 1HB ALA 1 -7.785 -10.582 -9.457 4 HB2 ALA 1 2HB ALA 1 -6.463 -11.757 -9.496 5 HB3 ALA 1 3HB ALA 1 -8.010 -12.127 -10.266 6 H HIS 2 H HIS 2 -7.447 -8.322 -11.260 7 HA HIS 2 HA HIS 2 -4.710 -7.368 -11.127 8 HB2 HIS 2 2HB HIS 2 -5.741 -5.084 -11.310 9 HB3 HIS 2 1HB HIS 2 -6.147 -6.142 -12.649 10 HD1 HIS 2 1HD HIS 2 -8.643 -6.484 -13.091 11 HD2 HIS 2 2HD HIS 2 -7.841 -4.557 -9.504 12 HE1 HIS 2 1HE HIS 2 -10.877 -5.709 -12.217 13 H CYS 3 H CYS 3 -4.398 -5.433 -9.548 14 HA CYS 3 HA CYS 3 -4.985 -6.483 -6.935 15 HB2 CYS 3 2HB CYS 3 -3.287 -4.163 -7.857 16 HB3 CYS 3 1HB CYS 3 -3.476 -4.637 -6.171 17 H ASP 4 H ASP 4 -7.065 -6.138 -6.481 18 HA ASP 4 HA ASP 4 -8.010 -3.336 -6.440 19 HB2 ASP 4 2HB ASP 4 -9.269 -4.598 -8.086 20 HB3 ASP 4 1HB ASP 4 -9.596 -5.854 -6.900 21 H HIS 5 H HIS 5 -7.899 -6.400 -4.755 22 HA HIS 5 HA HIS 5 -9.538 -5.547 -2.568 23 HB2 HIS 5 2HB HIS 5 -7.679 -7.915 -2.896 24 HB3 HIS 5 1HB HIS 5 -8.628 -7.624 -1.451 25 HD1 HIS 5 1HD HIS 5 -8.918 -8.893 -4.983 26 HD2 HIS 5 2HD HIS 5 -11.371 -8.142 -1.706 27 HE1 HIS 5 1HE HIS 5 -11.060 -10.135 -5.422 28 H PHE 6 H PHE 6 -8.936 -4.490 -0.793 29 HA PHE 6 HA PHE 6 -6.228 -3.636 -0.438 30 HB2 PHE 6 2HB PHE 6 -8.668 -3.417 1.354 31 HB3 PHE 6 1HB PHE 6 -7.091 -2.792 1.781 32 HD1 PHE 6 1HD PHE 6 -6.403 -0.645 1.063 33 HD2 PHE 6 2HD PHE 6 -9.879 -2.441 -0.632 34 HE1 PHE 6 1HE PHE 6 -7.007 1.489 0.041 35 HE2 PHE 6 2HE PHE 6 -10.480 -0.296 -1.666 36 HZ PHE 6 HZ PHE 6 -9.044 1.676 -1.326 37 H LEU 7 H LEU 7 -4.809 -4.994 0.231 38 HA LEU 7 HA LEU 7 -5.506 -7.440 1.593 39 HB2 LEU 7 2HB LEU 7 -2.803 -6.272 1.009 40 HB3 LEU 7 1HB LEU 7 -3.128 -7.911 1.521 41 HG LEU 7 HG LEU 7 -3.915 -6.683 -1.116 42 HD11 LEU 7 1HD1 LEU 7 -1.577 -7.068 -0.937 43 HD12 LEU 7 2HD1 LEU 7 -2.275 -8.323 -1.975 44 HD13 LEU 7 3HD1 LEU 7 -1.849 -8.682 -0.302 45 HD21 LEU 7 1HD2 LEU 7 -4.257 -9.504 -0.103 46 HD22 LEU 7 2HD2 LEU 7 -4.597 -8.945 -1.739 47 HD23 LEU 7 3HD2 LEU 7 -5.558 -8.347 -0.387 48 H GLY 8 H GLY 8 -4.216 -4.326 2.353 49 HA2 GLY 8 2HA GLY 8 -4.825 -4.294 4.974 50 HA3 GLY 8 1HA GLY 8 -3.264 -5.088 4.902 51 H GLU 9 H GLU 9 -2.355 -3.437 5.988 52 HA GLU 9 HA GLU 9 -1.886 -0.984 4.435 53 HB2 GLU 9 2HB GLU 9 -2.291 -1.283 7.407 54 HB3 GLU 9 1HB GLU 9 -1.764 0.190 6.611 55 HG2 GLU 9 2HG GLU 9 -3.850 0.464 5.540 56 HG3 GLU 9 1HG GLU 9 -4.364 -1.167 5.977 57 H ALA 10 H ALA 10 0.186 -0.054 4.868 58 HA ALA 10 HA ALA 10 2.060 -1.720 6.353 59 HB1 ALA 10 1HB ALA 10 2.582 -0.544 3.616 60 HB2 ALA 10 2HB ALA 10 2.310 -2.253 3.976 61 HB3 ALA 10 3HB ALA 10 3.730 -1.429 4.625 62 HA PRO 11 HA PRO 11 3.154 2.330 7.868 63 HB2 PRO 11 2HB PRO 11 5.224 1.643 9.451 64 HB3 PRO 11 1HB PRO 11 3.554 1.249 9.872 65 HG2 PRO 11 2HG PRO 11 5.687 -0.502 8.739 66 HG3 PRO 11 1HG PRO 11 4.421 -0.895 9.915 67 HD2 PRO 11 2HD PRO 11 4.348 -1.500 7.201 68 HD3 PRO 11 1HD PRO 11 2.943 -1.435 8.280 69 H VAL 12 H VAL 12 4.042 3.703 6.472 70 HA VAL 12 HA VAL 12 6.861 3.749 6.124 71 HB VAL 12 HB VAL 12 6.370 2.312 4.233 72 HG11 VAL 12 1HG1 VAL 12 4.026 2.689 3.996 73 HG12 VAL 12 2HG1 VAL 12 4.831 2.912 2.441 74 HG13 VAL 12 3HG1 VAL 12 4.310 4.315 3.377 75 HG21 VAL 12 1HG2 VAL 12 8.050 3.962 3.716 76 HG22 VAL 12 2HG2 VAL 12 6.805 5.134 3.278 77 HG23 VAL 12 3HG2 VAL 12 7.037 3.690 2.291 78 H TYR 13 H TYR 13 7.381 5.741 6.565 79 HA TYR 13 HA TYR 13 6.027 7.970 5.441 80 HB2 TYR 13 2HB TYR 13 4.483 7.504 7.285 81 HB3 TYR 13 1HB TYR 13 5.821 7.476 8.426 82 HD1 TYR 13 1HD TYR 13 6.314 9.403 9.607 83 HD2 TYR 13 2HD TYR 13 4.170 9.742 5.962 84 HE1 TYR 13 1HE TYR 13 6.023 11.800 10.013 85 HE2 TYR 13 2HE TYR 13 3.868 12.137 6.348 86 HH TYR 13 HH TYR 13 5.589 13.829 8.725 87 HA PRO 14 HA PRO 14 6.411 10.036 5.006 88 HB2 PRO 14 2HB PRO 14 8.180 11.012 3.148 89 HB3 PRO 14 1HB PRO 14 7.750 11.861 4.638 90 HG2 PRO 14 2HG PRO 14 10.152 10.184 4.033 91 HG3 PRO 14 1HG PRO 14 10.051 11.709 4.925 92 HD2 PRO 14 2HD PRO 14 10.268 9.337 6.181 93 HD3 PRO 14 1HD PRO 14 9.328 10.678 6.859 94 H CYS 15 H CYS 15 5.665 9.568 2.828 95 HA CYS 15 HA CYS 15 6.750 7.005 1.917 96 HB2 CYS 15 2HB CYS 15 4.636 6.707 3.047 97 HB3 CYS 15 1HB CYS 15 3.883 7.913 2.010 98 H LYS 16 H LYS 16 7.129 6.715 -0.158 99 HA LYS 16 HA LYS 16 6.401 8.822 -2.047 100 HB2 LYS 16 2HB LYS 16 8.510 6.655 -2.181 101 HB3 LYS 16 1HB LYS 16 7.968 7.473 -3.626 102 HG2 LYS 16 2HG LYS 16 10.046 8.410 -2.880 103 HG3 LYS 16 1HG LYS 16 8.768 9.604 -2.675 104 HD2 LYS 16 2HD LYS 16 8.643 9.065 -0.321 105 HD3 LYS 16 1HD LYS 16 9.903 7.846 -0.518 106 HE2 LYS 16 2HE LYS 16 11.499 9.525 -1.182 107 HE3 LYS 16 1HE LYS 16 10.262 10.781 -1.132 108 HZ1 LYS 16 1HZ LYS 16 11.293 9.220 1.171 109 HZ2 LYS 16 2HZ LYS 16 10.052 10.385 1.230 110 HZ3 LYS 16 3HZ LYS 16 11.608 10.849 0.834 111 H GLU 17 H GLU 17 5.572 8.118 -4.098 112 HA GLU 17 HA GLU 17 3.443 6.274 -3.891 113 HB2 GLU 17 2HB GLU 17 4.760 7.374 -6.380 114 HB3 GLU 17 1HB GLU 17 3.223 6.533 -6.345 115 HG2 GLU 17 2HG GLU 17 2.284 8.264 -4.954 116 HG3 GLU 17 1HG GLU 17 3.829 9.109 -4.946 117 H LYS 18 H LYS 18 6.578 6.024 -5.318 118 HA LYS 18 HA LYS 18 6.283 3.321 -6.209 119 HB2 LYS 18 2HB LYS 18 7.840 4.917 -7.253 120 HB3 LYS 18 1HB LYS 18 8.776 4.969 -5.773 121 HG2 LYS 18 2HG LYS 18 9.856 3.588 -7.443 122 HG3 LYS 18 1HG LYS 18 9.361 2.615 -6.060 123 HD2 LYS 18 2HD LYS 18 7.461 1.771 -7.269 124 HD3 LYS 18 1HD LYS 18 7.780 2.860 -8.620 125 HE2 LYS 18 2HE LYS 18 9.617 0.662 -7.668 126 HE3 LYS 18 1HE LYS 18 8.541 0.554 -9.061 127 HZ1 LYS 18 1HZ LYS 18 10.764 2.521 -8.784 128 HZ2 LYS 18 2HZ LYS 18 9.754 2.320 -10.127 129 HZ3 LYS 18 3HZ LYS 18 10.820 1.106 -9.687 130 H ALA 19 H ALA 19 7.190 4.825 -3.245 131 HA ALA 19 HA ALA 19 8.592 2.547 -2.124 132 HB1 ALA 19 1HB ALA 19 9.146 4.830 -1.409 133 HB2 ALA 19 2HB ALA 19 8.619 3.824 -0.057 134 HB3 ALA 19 3HB ALA 19 7.517 5.009 -0.758 135 H CYS 20 H CYS 20 5.333 3.854 -1.916 136 HA CYS 20 HA CYS 20 4.528 2.061 0.081 137 HB2 CYS 20 2HB CYS 20 3.221 4.072 -0.628 138 HB3 CYS 20 1HB CYS 20 2.813 3.244 -2.123 139 H LYS 21 H LYS 21 4.724 1.832 -3.412 140 HA LYS 21 HA LYS 21 3.460 -0.634 -3.870 141 HB2 LYS 21 2HB LYS 21 4.162 0.945 -5.657 142 HB3 LYS 21 1HB LYS 21 5.833 0.583 -5.292 143 HG2 LYS 21 2HG LYS 21 5.403 -1.783 -5.940 144 HG3 LYS 21 1HG LYS 21 3.785 -1.296 -6.448 145 HD2 LYS 21 2HD LYS 21 4.745 0.288 -8.036 146 HD3 LYS 21 1HD LYS 21 6.367 -0.153 -7.505 147 HE2 LYS 21 2HE LYS 21 5.940 -1.310 -9.541 148 HE3 LYS 21 1HE LYS 21 5.894 -2.485 -8.237 149 HZ1 LYS 21 1HZ LYS 21 4.092 -2.849 -9.772 150 HZ2 LYS 21 2HZ LYS 21 3.554 -1.288 -9.611 151 HZ3 LYS 21 3HZ LYS 21 3.412 -2.339 -8.316 152 H SER 22 H SER 22 6.855 0.180 -3.156 153 HA SER 22 HA SER 22 7.747 -2.487 -3.280 154 HB2 SER 22 2HB SER 22 9.815 -1.338 -2.160 155 HB3 SER 22 1HB SER 22 9.384 -0.901 -3.826 156 HG SER 22 HG SER 22 9.236 1.034 -3.080 157 H VAL 23 H VAL 23 6.949 -0.323 -0.582 158 HA VAL 23 HA VAL 23 7.681 -2.125 1.447 159 HB VAL 23 HB VAL 23 5.705 0.196 1.516 160 HG11 VAL 23 1HG1 VAL 23 5.861 0.102 3.947 161 HG12 VAL 23 2HG1 VAL 23 6.910 -1.313 3.829 162 HG13 VAL 23 3HG1 VAL 23 5.230 -1.419 3.307 163 HG21 VAL 23 1HG2 VAL 23 7.998 0.831 1.047 164 HG22 VAL 23 2HG2 VAL 23 8.552 -0.055 2.470 165 HG23 VAL 23 3HG2 VAL 23 7.524 1.367 2.659 166 H CYS 24 H CYS 24 4.501 -1.535 -0.101 167 HA CYS 24 HA CYS 24 3.129 -3.482 1.323 168 HB2 CYS 24 2HB CYS 24 2.670 -2.300 -1.389 169 HB3 CYS 24 1HB CYS 24 1.654 -3.610 -0.792 170 H LYS 25 H LYS 25 5.176 -3.854 -1.568 171 HA LYS 25 HA LYS 25 4.487 -6.449 -2.153 172 HB2 LYS 25 2HB LYS 25 5.621 -4.931 -3.653 173 HB3 LYS 25 1HB LYS 25 6.988 -4.831 -2.556 174 HG2 LYS 25 2HG LYS 25 7.390 -7.149 -2.860 175 HG3 LYS 25 1HG LYS 25 6.035 -7.230 -4.007 176 HD2 LYS 25 2HD LYS 25 7.168 -5.653 -5.487 177 HD3 LYS 25 1HD LYS 25 8.485 -5.483 -4.329 178 HE2 LYS 25 2HE LYS 25 7.729 -8.010 -5.787 179 HE3 LYS 25 1HE LYS 25 9.100 -6.968 -6.173 180 HZ1 LYS 25 1HZ LYS 25 8.727 -8.522 -3.659 181 HZ2 LYS 25 2HZ LYS 25 9.991 -7.453 -3.952 182 HZ3 LYS 25 3HZ LYS 25 9.843 -8.827 -4.877 183 H GLU 26 H GLU 26 6.745 -5.061 0.188 184 HA GLU 26 HA GLU 26 7.811 -7.664 0.793 185 HB2 GLU 26 2HB GLU 26 8.454 -4.949 1.919 186 HB3 GLU 26 1HB GLU 26 9.173 -6.435 2.533 187 HG2 GLU 26 2HG GLU 26 10.036 -6.910 0.264 188 HG3 GLU 26 1HG GLU 26 9.398 -5.358 -0.269 189 H HIS 27 H HIS 27 5.303 -5.693 2.025 190 HA HIS 27 HA HIS 27 5.124 -7.332 4.437 191 HB2 HIS 27 2HB HIS 27 3.374 -5.099 3.415 192 HB3 HIS 27 1HB HIS 27 2.920 -6.080 4.800 193 HD1 HIS 27 1HD HIS 27 3.894 -5.393 7.029 194 HD2 HIS 27 2HD HIS 27 5.715 -3.573 3.795 195 HE1 HIS 27 1HE HIS 27 5.441 -3.675 8.000 196 H TYR 28 H TYR 28 3.495 -7.020 1.360 197 HA TYR 28 HA TYR 28 2.119 -9.551 1.865 198 HB2 TYR 28 2HB TYR 28 0.957 -7.145 0.423 199 HB3 TYR 28 1HB TYR 28 0.161 -8.683 0.692 200 HD1 TYR 28 1HD TYR 28 1.262 -5.541 2.274 201 HD2 TYR 28 2HD TYR 28 -0.955 -9.135 2.799 202 HE1 TYR 28 1HE TYR 28 0.262 -4.614 4.302 203 HE2 TYR 28 2HE TYR 28 -1.964 -8.205 4.836 204 HH TYR 28 HH TYR 28 -1.592 -6.543 6.478 205 H HIS 29 H HIS 29 3.144 -10.867 0.410 206 HA HIS 29 HA HIS 29 4.375 -9.870 -1.966 207 HB2 HIS 29 2HB HIS 29 3.840 -12.686 -0.998 208 HB3 HIS 29 1HB HIS 29 4.628 -12.347 -2.532 209 HD1 HIS 29 1HD HIS 29 6.991 -13.055 -2.098 210 HD2 HIS 29 2HD HIS 29 5.481 -10.671 0.952 211 HE1 HIS 29 1HE HIS 29 8.917 -12.649 -0.515 212 H HIS 30 H HIS 30 1.287 -10.479 -1.197 213 HA HIS 30 HA HIS 30 0.294 -11.329 -3.795 214 HB2 HIS 30 2HB HIS 30 -1.237 -10.359 -1.361 215 HB3 HIS 30 1HB HIS 30 -1.935 -11.123 -2.775 216 HD1 HIS 30 1HD HIS 30 -2.492 -13.529 -2.366 217 HD2 HIS 30 2HD HIS 30 0.670 -12.230 0.006 218 HE1 HIS 30 1HE HIS 30 -1.894 -15.461 -0.833 219 H ALA 31 H ALA 31 1.399 -8.460 -2.478 220 HA ALA 31 HA ALA 31 -0.623 -6.767 -3.720 221 HB1 ALA 31 1HB ALA 31 1.757 -6.005 -2.030 222 HB2 ALA 31 2HB ALA 31 0.115 -6.205 -1.433 223 HB3 ALA 31 3HB ALA 31 0.482 -4.921 -2.584 224 H CYS 32 H CYS 32 -0.296 -5.800 -5.601 225 HA CYS 32 HA CYS 32 2.459 -5.759 -6.634 226 HB2 CYS 32 2HB CYS 32 1.547 -5.684 -8.867 227 HB3 CYS 32 1HB CYS 32 0.746 -6.997 -8.012 228 H LYS 33 H LYS 33 -0.149 -3.925 -5.477 229 HA LYS 33 HA LYS 33 0.979 -1.404 -6.419 230 HB2 LYS 33 2HB LYS 33 -0.867 -1.826 -7.883 231 HB3 LYS 33 1HB LYS 33 -1.879 -2.380 -6.567 232 HG2 LYS 33 2HG LYS 33 -2.614 -0.209 -7.334 233 HG3 LYS 33 1HG LYS 33 -1.975 -0.077 -5.701 234 HD2 LYS 33 2HD LYS 33 0.173 0.720 -6.677 235 HD3 LYS 33 1HD LYS 33 -0.607 0.712 -8.264 236 HE2 LYS 33 2HE LYS 33 -2.268 2.293 -7.477 237 HE3 LYS 33 1HE LYS 33 -1.541 2.283 -5.872 238 HZ1 LYS 33 1HZ LYS 33 -0.325 3.295 -8.376 239 HZ2 LYS 33 2HZ LYS 33 0.512 3.148 -6.924 240 HZ3 LYS 33 3HZ LYS 33 -0.807 4.197 -7.026 241 H GLY 34 H GLY 34 0.941 0.185 -4.875 242 HA2 GLY 34 2HA GLY 34 -0.645 -0.224 -2.459 243 HA3 GLY 34 1HA GLY 34 1.087 0.106 -2.320 244 H GLU 35 H GLU 35 -1.265 1.781 -1.536 245 HA GLU 35 HA GLU 35 -0.310 4.155 -2.962 246 HB2 GLU 35 2HB GLU 35 -2.460 3.347 -3.978 247 HB3 GLU 35 1HB GLU 35 -3.232 3.677 -2.426 248 HG2 GLU 35 2HG GLU 35 -3.664 5.510 -3.920 249 HG3 GLU 35 1HG GLU 35 -2.562 6.041 -2.660 250 H CYS 36 H CYS 36 0.402 5.478 -1.528 251 HA CYS 36 HA CYS 36 -0.479 5.388 1.199 252 HB2 CYS 36 2HB CYS 36 1.695 6.880 -0.226 253 HB3 CYS 36 1HB CYS 36 1.197 7.389 1.381 254 H GLU 37 H GLU 37 -2.185 6.258 1.768 255 HA GLU 37 HA GLU 37 -3.062 8.804 0.588 256 HB2 GLU 37 2HB GLU 37 -4.724 6.406 1.376 257 HB3 GLU 37 1HB GLU 37 -5.385 7.967 0.915 258 HG2 GLU 37 2HG GLU 37 -3.621 6.362 -0.890 259 HG3 GLU 37 1HG GLU 37 -5.366 6.137 -0.836 260 H TYR 38 H TYR 38 -4.058 10.196 2.122 261 HA TYR 38 HA TYR 38 -3.230 9.706 4.809 262 HB2 TYR 38 2HB TYR 38 -4.718 12.016 3.563 263 HB3 TYR 38 1HB TYR 38 -4.410 11.917 5.293 264 HD1 TYR 38 1HD TYR 38 -2.839 12.309 1.974 265 HD2 TYR 38 2HD TYR 38 -2.223 12.310 6.178 266 HE1 TYR 38 1HE TYR 38 -0.624 13.299 1.647 267 HE2 TYR 38 2HE TYR 38 -0.005 13.299 5.862 268 HH TYR 38 HH TYR 38 0.982 14.600 2.877 269 H HIS 39 H HIS 39 -4.142 8.322 5.928 270 HA HIS 39 HA HIS 39 -7.013 7.821 5.725 271 HB2 HIS 39 2HB HIS 39 -5.292 5.958 5.546 272 HB3 HIS 39 1HB HIS 39 -4.861 6.278 7.214 273 HD1 HIS 39 1HD HIS 39 -6.695 3.959 5.309 274 HD2 HIS 39 2HD HIS 39 -7.419 5.942 8.893 275 HE1 HIS 39 1HE HIS 39 -8.392 2.571 6.524 276 H GLY 40 H GLY 40 -7.719 9.584 6.832 277 HA2 GLY 40 2HA GLY 40 -8.533 10.437 8.847 278 HA3 GLY 40 1HA GLY 40 -7.264 9.562 9.706 279 H ARG 41 H ARG 41 -5.365 10.476 10.041 280 HA ARG 41 HA ARG 41 -5.062 13.306 9.264 281 HB2 ARG 41 2HB ARG 41 -5.127 12.923 11.673 282 HB3 ARG 41 1HB ARG 41 -3.825 11.751 11.530 283 HG2 ARG 41 2HG ARG 41 -2.457 13.671 10.554 284 HG3 ARG 41 1HG ARG 41 -3.707 14.720 11.218 285 HD2 ARG 41 2HD ARG 41 -1.864 14.500 12.761 286 HD3 ARG 41 1HD ARG 41 -3.315 13.754 13.444 287 HE ARG 41 HE ARG 41 -2.366 11.602 12.730 288 HH11 ARG 41 1HH1 ARG 41 -0.155 14.318 13.309 289 HH12 ARG 41 2HH1 ARG 41 1.215 13.328 13.558 290 HH21 ARG 41 1HH2 ARG 41 -0.466 10.240 13.069 291 HH22 ARG 41 2HH2 ARG 41 1.010 10.969 13.466 292 H GLU 42 H GLU 42 -3.216 10.317 9.793 293 HA GLU 42 HA GLU 42 -0.966 11.494 8.368 294 HB2 GLU 42 2HB GLU 42 0.361 9.650 9.308 295 HB3 GLU 42 1HB GLU 42 -0.456 10.579 10.555 296 HG2 GLU 42 2HG GLU 42 -2.246 8.791 10.512 297 HG3 GLU 42 1HG GLU 42 -1.133 7.849 9.530 298 H VAL 43 H VAL 43 0.339 9.788 7.097 299 HA VAL 43 HA VAL 43 -1.533 8.893 5.091 300 HB VAL 43 HB VAL 43 0.482 10.364 4.581 301 HG11 VAL 43 1HG1 VAL 43 1.979 7.802 4.872 302 HG12 VAL 43 2HG1 VAL 43 2.159 9.250 5.869 303 HG13 VAL 43 3HG1 VAL 43 2.618 9.283 4.156 304 HG21 VAL 43 1HG2 VAL 43 0.950 9.255 2.434 305 HG22 VAL 43 2HG2 VAL 43 -0.767 9.354 2.826 306 HG23 VAL 43 3HG2 VAL 43 0.096 7.829 3.034 307 H HIS 44 H HIS 44 -1.918 6.861 4.585 308 HA HIS 44 HA HIS 44 -0.358 4.777 5.929 309 HB2 HIS 44 2HB HIS 44 -3.344 4.942 5.494 310 HB3 HIS 44 1HB HIS 44 -2.536 3.413 5.788 311 HD1 HIS 44 1HD HIS 44 -3.228 2.794 8.130 312 HD2 HIS 44 2HD HIS 44 -2.149 6.803 7.811 313 HE1 HIS 44 1HE HIS 44 -3.267 3.703 10.458 314 H CYS 45 H CYS 45 0.282 3.135 4.720 315 HA CYS 45 HA CYS 45 0.048 3.403 1.850 316 HB2 CYS 45 2HB CYS 45 2.213 3.035 2.987 317 HB3 CYS 45 1HB CYS 45 1.618 1.509 3.612 318 H HIS 46 H HIS 46 -1.838 2.591 1.097 319 HA HIS 46 HA HIS 46 -3.018 0.257 2.325 320 HB2 HIS 46 2HB HIS 46 -3.972 2.029 0.062 321 HB3 HIS 46 1HB HIS 46 -4.905 0.733 0.800 322 HD1 HIS 46 1HD HIS 46 -4.270 4.303 1.075 323 HD2 HIS 46 2HD HIS 46 -5.431 1.253 3.640 324 HE1 HIS 46 1HE HIS 46 -5.304 5.435 3.104 325 H CYS 47 H CYS 47 -2.567 -1.656 1.629 326 HA CYS 47 HA CYS 47 -1.080 -2.000 -0.836 327 HB2 CYS 47 2HB CYS 47 -1.754 -3.964 1.346 328 HB3 CYS 47 1HB CYS 47 -0.597 -4.212 0.038 329 H TYR 48 H TYR 48 -1.993 -2.691 -2.652 330 HA TYR 48 HA TYR 48 -4.673 -3.892 -2.522 331 HB2 TYR 48 2HB TYR 48 -3.269 -2.572 -4.851 332 HB3 TYR 48 1HB TYR 48 -4.899 -3.214 -4.860 333 HD1 TYR 48 1HD TYR 48 -6.722 -1.958 -3.829 334 HD2 TYR 48 2HD TYR 48 -2.740 -0.487 -3.787 335 HE1 TYR 48 1HE TYR 48 -7.556 0.283 -3.263 336 HE2 TYR 48 2HE TYR 48 -3.543 1.738 -3.213 337 HH TYR 48 HH TYR 48 -6.609 2.422 -2.146 338 H GLY 49 H GLY 49 -4.965 -5.865 -3.391 339 HA2 GLY 49 2HA GLY 49 -3.208 -6.996 -5.323 340 HA3 GLY 49 1HA GLY 49 -2.979 -7.713 -3.732 341 H ASP 50 H ASP 50 -3.754 -9.697 -4.587 342 HA ASP 50 HA ASP 50 -6.669 -9.724 -4.758 343 HB2 ASP 50 2HB ASP 50 -6.600 -11.612 -6.269 344 HB3 ASP 50 1HB ASP 50 -5.548 -10.378 -6.939 345 H TYR 51 H TYR 51 -7.686 -11.063 -3.375 346 HA TYR 51 HA TYR 51 -6.074 -12.886 -1.782 347 HB2 TYR 51 2HB TYR 51 -6.113 -10.661 -0.655 348 HB3 TYR 51 1HB TYR 51 -7.864 -10.735 -0.635 349 HD1 TYR 51 1HD TYR 51 -8.806 -11.307 1.385 350 HD2 TYR 51 2HD TYR 51 -4.966 -12.879 0.433 351 HE1 TYR 51 1HE TYR 51 -8.700 -12.354 3.582 352 HE2 TYR 51 2HE TYR 51 -4.850 -13.948 2.640 353 HH TYR 51 HH TYR 51 -5.830 -13.694 4.878 354 H HIS 52 H HIS 52 -7.186 -14.704 -1.325 355 HA HIS 52 HA HIS 52 -9.993 -14.841 -1.121 356 HB2 HIS 52 2HB HIS 52 -9.858 -14.811 -3.595 357 HB3 HIS 52 1HB HIS 52 -8.690 -16.123 -3.560 358 HD1 HIS 52 1HD HIS 52 -9.731 -18.376 -4.024 359 HD2 HIS 52 2HD HIS 52 -12.425 -15.703 -2.317 360 HE1 HIS 52 1HE HIS 52 -11.915 -19.592 -3.884 Start of MODEL 20 1 H1 ALA 1 H ALA 1 -10.223 -11.322 -8.348 2 HA ALA 1 HA ALA 1 -8.188 -12.260 -9.738 3 HB1 ALA 1 1HB ALA 1 -10.450 -11.909 -10.652 4 HB2 ALA 1 2HB ALA 1 -9.175 -11.504 -11.795 5 HB3 ALA 1 3HB ALA 1 -10.043 -10.218 -10.961 6 H HIS 2 H HIS 2 -8.729 -8.691 -10.018 7 HA HIS 2 HA HIS 2 -5.858 -8.558 -10.502 8 HB2 HIS 2 2HB HIS 2 -6.207 -6.603 -11.940 9 HB3 HIS 2 1HB HIS 2 -7.074 -8.003 -12.516 10 HD1 HIS 2 1HD HIS 2 -9.592 -7.774 -12.824 11 HD2 HIS 2 2HD HIS 2 -7.852 -4.526 -10.901 12 HE1 HIS 2 1HE HIS 2 -11.369 -5.972 -12.733 13 H CYS 3 H CYS 3 -5.241 -5.976 -10.329 14 HA CYS 3 HA CYS 3 -4.874 -5.652 -7.546 15 HB2 CYS 3 2HB CYS 3 -4.209 -3.863 -9.878 16 HB3 CYS 3 1HB CYS 3 -3.673 -3.589 -8.227 17 H ASP 4 H ASP 4 -7.721 -5.405 -8.116 18 HA ASP 4 HA ASP 4 -8.179 -2.578 -7.456 19 HB2 ASP 4 2HB ASP 4 -10.496 -2.930 -7.983 20 HB3 ASP 4 1HB ASP 4 -9.560 -3.669 -9.276 21 H HIS 5 H HIS 5 -8.119 -5.726 -6.220 22 HA HIS 5 HA HIS 5 -9.707 -5.338 -3.866 23 HB2 HIS 5 2HB HIS 5 -9.597 -7.540 -4.747 24 HB3 HIS 5 1HB HIS 5 -7.844 -7.508 -4.821 25 HD1 HIS 5 1HD HIS 5 -6.683 -8.592 -2.936 26 HD2 HIS 5 2HD HIS 5 -10.630 -7.739 -2.017 27 HE1 HIS 5 1HE HIS 5 -7.158 -9.754 -0.723 28 H PHE 6 H PHE 6 -9.040 -4.886 -1.847 29 HA PHE 6 HA PHE 6 -6.338 -3.857 -1.563 30 HB2 PHE 6 2HB PHE 6 -8.765 -3.620 0.215 31 HB3 PHE 6 1HB PHE 6 -7.183 -2.948 0.582 32 HD1 PHE 6 1HD PHE 6 -10.283 -2.490 -1.169 33 HD2 PHE 6 2HD PHE 6 -6.250 -1.187 -0.899 34 HE1 PHE 6 1HE PHE 6 -10.872 -0.432 -2.374 35 HE2 PHE 6 2HE PHE 6 -6.833 0.875 -2.099 36 HZ PHE 6 HZ PHE 6 -9.138 1.251 -2.838 37 H LEU 7 H LEU 7 -4.887 -4.878 -0.454 38 HA LEU 7 HA LEU 7 -5.578 -7.382 0.857 39 HB2 LEU 7 2HB LEU 7 -2.916 -6.070 0.350 40 HB3 LEU 7 1HB LEU 7 -3.130 -7.635 1.105 41 HG LEU 7 HG LEU 7 -3.915 -6.956 -1.729 42 HD11 LEU 7 1HD1 LEU 7 -1.627 -8.559 -0.630 43 HD12 LEU 7 2HD1 LEU 7 -1.517 -6.980 -1.414 44 HD13 LEU 7 3HD1 LEU 7 -2.046 -8.390 -2.332 45 HD21 LEU 7 1HD2 LEU 7 -5.325 -8.678 -0.769 46 HD22 LEU 7 2HD2 LEU 7 -3.900 -9.566 -0.231 47 HD23 LEU 7 3HD2 LEU 7 -4.220 -9.369 -1.955 48 H GLY 8 H GLY 8 -4.792 -4.123 1.591 49 HA2 GLY 8 2HA GLY 8 -5.688 -3.877 4.057 50 HA3 GLY 8 1HA GLY 8 -4.176 -4.730 4.337 51 H GLU 9 H GLU 9 -4.206 -2.457 5.531 52 HA GLU 9 HA GLU 9 -2.835 -0.619 3.744 53 HB2 GLU 9 2HB GLU 9 -3.232 1.103 5.475 54 HB3 GLU 9 1HB GLU 9 -4.719 0.410 4.853 55 HG2 GLU 9 2HG GLU 9 -4.818 -1.033 6.875 56 HG3 GLU 9 1HG GLU 9 -3.412 -0.174 7.495 57 H ALA 10 H ALA 10 -0.863 0.188 4.282 58 HA ALA 10 HA ALA 10 0.568 -1.126 6.478 59 HB1 ALA 10 1HB ALA 10 1.091 -2.309 4.394 60 HB2 ALA 10 2HB ALA 10 2.500 -1.444 5.005 61 HB3 ALA 10 3HB ALA 10 1.583 -0.787 3.650 62 HA PRO 11 HA PRO 11 1.860 3.098 7.162 63 HB2 PRO 11 2HB PRO 11 3.783 2.635 9.005 64 HB3 PRO 11 1HB PRO 11 2.062 2.485 9.384 65 HG2 PRO 11 2HG PRO 11 4.059 0.350 8.749 66 HG3 PRO 11 1HG PRO 11 2.789 0.356 9.984 67 HD2 PRO 11 2HD PRO 11 2.548 -0.921 7.591 68 HD3 PRO 11 1HD PRO 11 1.167 -0.264 8.492 69 H VAL 12 H VAL 12 3.268 4.379 6.060 70 HA VAL 12 HA VAL 12 5.970 3.672 5.601 71 HB VAL 12 HB VAL 12 5.026 2.302 3.815 72 HG11 VAL 12 1HG1 VAL 12 3.701 3.252 2.007 73 HG12 VAL 12 2HG1 VAL 12 3.667 4.795 2.857 74 HG13 VAL 12 3HG1 VAL 12 2.884 3.381 3.566 75 HG21 VAL 12 1HG2 VAL 12 6.095 3.270 1.844 76 HG22 VAL 12 2HG2 VAL 12 7.116 3.455 3.276 77 HG23 VAL 12 3HG2 VAL 12 6.196 4.829 2.658 78 H TYR 13 H TYR 13 7.139 5.501 5.432 79 HA TYR 13 HA TYR 13 6.081 7.806 4.098 80 HB2 TYR 13 2HB TYR 13 5.327 7.943 6.570 81 HB3 TYR 13 1HB TYR 13 7.034 8.139 6.948 82 HD1 TYR 13 1HD TYR 13 4.198 9.631 5.157 83 HD2 TYR 13 2HD TYR 13 8.109 10.251 6.666 84 HE1 TYR 13 1HE TYR 13 3.965 12.031 4.724 85 HE2 TYR 13 2HE TYR 13 7.897 12.662 6.238 86 HH TYR 13 HH TYR 13 6.546 14.159 4.751 87 HA PRO 14 HA PRO 14 6.864 9.824 3.597 88 HB2 PRO 14 2HB PRO 14 8.515 10.333 1.258 89 HB3 PRO 14 1HB PRO 14 8.108 11.427 2.583 90 HG2 PRO 14 2HG PRO 14 10.618 10.464 2.197 91 HG3 PRO 14 1HG PRO 14 9.976 10.868 3.799 92 HD2 PRO 14 2HD PRO 14 10.207 8.189 2.473 93 HD3 PRO 14 1HD PRO 14 10.583 8.649 4.148 94 H CYS 15 H CYS 15 5.617 10.098 1.531 95 HA CYS 15 HA CYS 15 5.027 7.497 0.499 96 HB2 CYS 15 2HB CYS 15 3.122 8.892 0.994 97 HB3 CYS 15 1HB CYS 15 3.752 10.191 -0.013 98 H LYS 16 H LYS 16 6.077 6.674 -1.011 99 HA LYS 16 HA LYS 16 6.606 8.171 -3.406 100 HB2 LYS 16 2HB LYS 16 8.633 7.793 -1.839 101 HB3 LYS 16 1HB LYS 16 8.498 6.098 -2.291 102 HG2 LYS 16 2HG LYS 16 10.169 7.211 -3.619 103 HG3 LYS 16 1HG LYS 16 8.789 6.763 -4.632 104 HD2 LYS 16 2HD LYS 16 7.897 8.994 -4.462 105 HD3 LYS 16 1HD LYS 16 9.197 9.456 -3.374 106 HE2 LYS 16 2HE LYS 16 10.816 9.094 -5.152 107 HE3 LYS 16 1HE LYS 16 9.523 8.573 -6.233 108 HZ1 LYS 16 1HZ LYS 16 9.686 11.268 -4.999 109 HZ2 LYS 16 2HZ LYS 16 8.572 10.765 -6.160 110 HZ3 LYS 16 3HZ LYS 16 10.206 10.899 -6.553 111 H GLU 17 H GLU 17 6.036 6.864 -5.125 112 HA GLU 17 HA GLU 17 4.143 4.880 -4.636 113 HB2 GLU 17 2HB GLU 17 4.547 6.366 -6.702 114 HB3 GLU 17 1HB GLU 17 5.679 5.132 -7.211 115 HG2 GLU 17 2HG GLU 17 2.785 4.600 -6.627 116 HG3 GLU 17 1HG GLU 17 3.394 5.067 -8.209 117 H LYS 18 H LYS 18 7.500 4.590 -5.689 118 HA LYS 18 HA LYS 18 7.497 1.776 -5.789 119 HB2 LYS 18 2HB LYS 18 9.940 1.886 -5.864 120 HB3 LYS 18 1HB LYS 18 9.225 3.076 -6.937 121 HG2 LYS 18 2HG LYS 18 9.703 4.822 -5.280 122 HG3 LYS 18 1HG LYS 18 10.422 3.602 -4.229 123 HD2 LYS 18 2HD LYS 18 12.055 3.072 -5.976 124 HD3 LYS 18 1HD LYS 18 11.350 4.321 -7.001 125 HE2 LYS 18 2HE LYS 18 11.914 6.008 -5.315 126 HE3 LYS 18 1HE LYS 18 12.625 4.747 -4.309 127 HZ1 LYS 18 1HZ LYS 18 14.241 4.325 -6.060 128 HZ2 LYS 18 2HZ LYS 18 14.301 5.935 -5.555 129 HZ3 LYS 18 3HZ LYS 18 13.543 5.544 -7.005 130 H ALA 19 H ALA 19 8.182 3.981 -3.172 131 HA ALA 19 HA ALA 19 9.202 2.018 -1.345 132 HB1 ALA 19 1HB ALA 19 8.952 3.724 0.371 133 HB2 ALA 19 2HB ALA 19 7.949 4.693 -0.695 134 HB3 ALA 19 3HB ALA 19 9.660 4.450 -1.076 135 H CYS 20 H CYS 20 6.082 3.515 -1.872 136 HA CYS 20 HA CYS 20 4.621 2.329 0.180 137 HB2 CYS 20 2HB CYS 20 3.811 4.220 -1.141 138 HB3 CYS 20 1HB CYS 20 3.809 3.236 -2.595 139 H LYS 21 H LYS 21 5.042 1.386 -3.208 140 HA LYS 21 HA LYS 21 3.632 -1.009 -3.184 141 HB2 LYS 21 2HB LYS 21 4.374 0.333 -5.146 142 HB3 LYS 21 1HB LYS 21 6.016 -0.184 -4.845 143 HG2 LYS 21 2HG LYS 21 5.365 -2.495 -5.352 144 HG3 LYS 21 1HG LYS 21 3.711 -1.947 -5.637 145 HD2 LYS 21 2HD LYS 21 4.442 -0.499 -7.440 146 HD3 LYS 21 1HD LYS 21 6.124 -0.918 -7.133 147 HE2 LYS 21 2HE LYS 21 3.972 -2.832 -8.030 148 HE3 LYS 21 1HE LYS 21 5.195 -2.107 -9.072 149 HZ1 LYS 21 1HZ LYS 21 6.896 -3.211 -7.749 150 HZ2 LYS 21 2HZ LYS 21 5.811 -4.324 -8.405 151 HZ3 LYS 21 3HZ LYS 21 5.706 -3.920 -6.787 152 H SER 22 H SER 22 7.021 -0.295 -2.445 153 HA SER 22 HA SER 22 7.902 -2.955 -2.129 154 HB2 SER 22 2HB SER 22 8.997 -0.382 -0.982 155 HB3 SER 22 1HB SER 22 9.847 -1.920 -0.913 156 HG SER 22 HG SER 22 9.044 -0.485 -3.226 157 H VAL 23 H VAL 23 6.807 -0.566 0.290 158 HA VAL 23 HA VAL 23 7.112 -2.274 2.509 159 HB VAL 23 HB VAL 23 5.337 0.167 2.120 160 HG11 VAL 23 1HG1 VAL 23 5.127 0.231 4.572 161 HG12 VAL 23 2HG1 VAL 23 5.986 -1.307 4.676 162 HG13 VAL 23 3HG1 VAL 23 4.407 -1.232 3.901 163 HG21 VAL 23 1HG2 VAL 23 7.045 1.274 3.480 164 HG22 VAL 23 2HG2 VAL 23 7.725 0.592 2.000 165 HG23 VAL 23 3HG2 VAL 23 7.957 -0.233 3.541 166 H CYS 24 H CYS 24 4.404 -1.613 0.373 167 HA CYS 24 HA CYS 24 2.522 -3.214 1.550 168 HB2 CYS 24 2HB CYS 24 2.974 -2.473 -1.322 169 HB3 CYS 24 1HB CYS 24 1.640 -3.514 -0.834 170 H LYS 25 H LYS 25 5.030 -4.200 -0.800 171 HA LYS 25 HA LYS 25 4.353 -6.904 -1.055 172 HB2 LYS 25 2HB LYS 25 7.045 -5.577 -1.045 173 HB3 LYS 25 1HB LYS 25 6.832 -7.283 -1.368 174 HG2 LYS 25 2HG LYS 25 5.522 -6.728 -3.351 175 HG3 LYS 25 1HG LYS 25 5.737 -5.005 -3.002 176 HD2 LYS 25 2HD LYS 25 8.118 -5.193 -3.213 177 HD3 LYS 25 1HD LYS 25 8.015 -6.943 -3.364 178 HE2 LYS 25 2HE LYS 25 6.910 -6.736 -5.483 179 HE3 LYS 25 1HE LYS 25 6.839 -4.983 -5.322 180 HZ1 LYS 25 1HZ LYS 25 8.659 -5.737 -6.771 181 HZ2 LYS 25 2HZ LYS 25 9.371 -6.550 -5.471 182 HZ3 LYS 25 3HZ LYS 25 9.230 -4.885 -5.450 183 H GLU 26 H GLU 26 6.127 -5.263 1.468 184 HA GLU 26 HA GLU 26 7.095 -7.654 2.667 185 HB2 GLU 26 2HB GLU 26 6.936 -4.870 3.816 186 HB3 GLU 26 1HB GLU 26 7.828 -6.214 4.514 187 HG2 GLU 26 2HG GLU 26 8.362 -4.847 1.889 188 HG3 GLU 26 1HG GLU 26 9.363 -4.802 3.340 189 H HIS 27 H HIS 27 4.424 -5.492 3.362 190 HA HIS 27 HA HIS 27 3.635 -7.084 5.638 191 HB2 HIS 27 2HB HIS 27 2.209 -4.805 4.249 192 HB3 HIS 27 1HB HIS 27 1.569 -5.635 5.658 193 HD1 HIS 27 1HD HIS 27 2.222 -4.607 7.879 194 HD2 HIS 27 2HD HIS 27 4.761 -3.536 4.780 195 HE1 HIS 27 1HE HIS 27 3.826 -2.925 8.848 196 H TYR 28 H TYR 28 2.612 -6.749 2.300 197 HA TYR 28 HA TYR 28 1.013 -9.176 2.563 198 HB2 TYR 28 2HB TYR 28 0.172 -6.738 0.936 199 HB3 TYR 28 1HB TYR 28 -0.780 -8.184 1.262 200 HD1 TYR 28 1HD TYR 28 -1.564 -8.600 3.660 201 HD2 TYR 28 2HD TYR 28 0.086 -4.883 2.398 202 HE1 TYR 28 1HE TYR 28 -2.478 -7.507 5.666 203 HE2 TYR 28 2HE TYR 28 -0.822 -3.792 4.392 204 HH TYR 28 HH TYR 28 -2.560 -4.126 6.119 205 H HIS 29 H HIS 29 2.236 -10.514 1.369 206 HA HIS 29 HA HIS 29 4.279 -9.613 -0.332 207 HB2 HIS 29 2HB HIS 29 3.196 -12.414 -0.097 208 HB3 HIS 29 1HB HIS 29 4.733 -11.955 -0.814 209 HD1 HIS 29 1HD HIS 29 6.107 -10.275 1.257 210 HD2 HIS 29 2HD HIS 29 3.644 -13.467 2.273 211 HE1 HIS 29 1HE HIS 29 6.799 -10.970 3.567 212 H HIS 30 H HIS 30 1.023 -10.328 -1.050 213 HA HIS 30 HA HIS 30 1.644 -10.683 -3.879 214 HB2 HIS 30 2HB HIS 30 -0.957 -10.955 -2.377 215 HB3 HIS 30 1HB HIS 30 -0.790 -11.174 -4.110 216 HD1 HIS 30 1HD HIS 30 -0.032 -13.464 -4.901 217 HD2 HIS 30 2HD HIS 30 0.329 -12.971 -0.793 218 HE1 HIS 30 1HE HIS 30 0.419 -15.762 -3.962 219 H ALA 31 H ALA 31 1.577 -8.093 -2.120 220 HA ALA 31 HA ALA 31 -0.431 -6.503 -3.365 221 HB1 ALA 31 1HB ALA 31 2.032 -5.601 -1.886 222 HB2 ALA 31 2HB ALA 31 0.463 -5.936 -1.155 223 HB3 ALA 31 3HB ALA 31 0.636 -4.607 -2.305 224 H CYS 32 H CYS 32 -0.403 -5.500 -5.169 225 HA CYS 32 HA CYS 32 2.038 -5.559 -6.786 226 HB2 CYS 32 2HB CYS 32 0.387 -5.293 -8.684 227 HB3 CYS 32 1HB CYS 32 0.313 -6.818 -7.802 228 H LYS 33 H LYS 33 -0.170 -3.379 -5.230 229 HA LYS 33 HA LYS 33 1.224 -1.094 -6.311 230 HB2 LYS 33 2HB LYS 33 -0.471 -1.625 -8.058 231 HB3 LYS 33 1HB LYS 33 -1.732 -1.519 -6.855 232 HG2 LYS 33 2HG LYS 33 -1.624 0.463 -8.299 233 HG3 LYS 33 1HG LYS 33 -1.353 0.856 -6.603 234 HD2 LYS 33 2HD LYS 33 0.179 2.051 -8.155 235 HD3 LYS 33 1HD LYS 33 1.023 1.055 -6.977 236 HE2 LYS 33 2HE LYS 33 1.382 -0.663 -8.653 237 HE3 LYS 33 1HE LYS 33 0.442 0.249 -9.831 238 HZ1 LYS 33 1HZ LYS 33 2.067 1.945 -9.833 239 HZ2 LYS 33 2HZ LYS 33 2.898 0.507 -10.057 240 HZ3 LYS 33 3HZ LYS 33 2.901 1.291 -8.539 241 H GLY 34 H GLY 34 0.623 0.898 -5.086 242 HA2 GLY 34 2HA GLY 34 -1.057 0.399 -2.754 243 HA3 GLY 34 1HA GLY 34 0.589 0.976 -2.526 244 H GLU 35 H GLU 35 -1.954 2.234 -1.874 245 HA GLU 35 HA GLU 35 -1.663 4.775 -3.375 246 HB2 GLU 35 2HB GLU 35 -3.818 3.591 -3.795 247 HB3 GLU 35 1HB GLU 35 -4.136 3.621 -2.067 248 HG2 GLU 35 2HG GLU 35 -5.429 5.313 -3.145 249 HG3 GLU 35 1HG GLU 35 -4.178 6.088 -2.180 250 H CYS 36 H CYS 36 -1.077 6.449 -2.048 251 HA CYS 36 HA CYS 36 -0.829 5.941 0.793 252 HB2 CYS 36 2HB CYS 36 -0.105 8.422 -0.795 253 HB3 CYS 36 1HB CYS 36 0.302 8.122 0.883 254 H GLU 37 H GLU 37 -2.574 6.188 2.012 255 HA GLU 37 HA GLU 37 -4.417 8.413 1.460 256 HB2 GLU 37 2HB GLU 37 -4.997 5.668 2.591 257 HB3 GLU 37 1HB GLU 37 -6.164 6.977 2.525 258 HG2 GLU 37 2HG GLU 37 -4.837 5.712 0.135 259 HG3 GLU 37 1HG GLU 37 -6.460 5.343 0.713 260 H TYR 38 H TYR 38 -4.829 9.749 3.135 261 HA TYR 38 HA TYR 38 -3.163 9.479 5.466 262 HB2 TYR 38 2HB TYR 38 -5.092 11.640 4.635 263 HB3 TYR 38 1HB TYR 38 -4.086 11.703 6.073 264 HD1 TYR 38 1HD TYR 38 -4.210 12.130 2.462 265 HD2 TYR 38 2HD TYR 38 -1.632 11.946 5.844 266 HE1 TYR 38 1HE TYR 38 -2.433 13.191 1.160 267 HE2 TYR 38 2HE TYR 38 0.149 13.004 4.550 268 HH TYR 38 HH TYR 38 0.790 13.320 2.252 269 H HIS 39 H HIS 39 -3.771 8.812 7.393 270 HA HIS 39 HA HIS 39 -6.632 8.660 7.967 271 HB2 HIS 39 2HB HIS 39 -4.498 6.630 8.674 272 HB3 HIS 39 1HB HIS 39 -6.101 6.654 9.399 273 HD1 HIS 39 1HD HIS 39 -4.297 5.126 6.725 274 HD2 HIS 39 2HD HIS 39 -8.175 6.458 7.298 275 HE1 HIS 39 1HE HIS 39 -5.696 3.973 4.963 276 H GLY 40 H GLY 40 -6.941 10.214 9.311 277 HA2 GLY 40 2HA GLY 40 -6.846 11.351 11.303 278 HA3 GLY 40 1HA GLY 40 -5.591 10.231 11.830 279 H ARG 41 H ARG 41 -3.490 10.762 11.613 280 HA ARG 41 HA ARG 41 -2.910 13.387 10.429 281 HB2 ARG 41 2HB ARG 41 -1.823 12.260 13.008 282 HB3 ARG 41 1HB ARG 41 -1.243 13.728 12.233 283 HG2 ARG 41 2HG ARG 41 -3.431 14.747 12.500 284 HG3 ARG 41 1HG ARG 41 -4.036 13.270 13.246 285 HD2 ARG 41 2HD ARG 41 -2.481 13.535 15.090 286 HD3 ARG 41 1HD ARG 41 -1.785 14.961 14.313 287 HE ARG 41 HE ARG 41 -4.491 15.397 14.539 288 HH11 ARG 41 1HH1 ARG 41 -1.792 14.971 16.822 289 HH12 ARG 41 2HH1 ARG 41 -2.468 15.973 18.012 290 HH21 ARG 41 1HH2 ARG 41 -5.400 16.764 16.180 291 HH22 ARG 41 2HH2 ARG 41 -4.573 17.010 17.646 292 H GLU 42 H GLU 42 -2.313 10.149 10.174 293 HA GLU 42 HA GLU 42 0.361 10.654 9.072 294 HB2 GLU 42 2HB GLU 42 0.397 9.385 11.270 295 HB3 GLU 42 1HB GLU 42 -0.478 8.095 10.462 296 HG2 GLU 42 2HG GLU 42 1.376 7.784 8.917 297 HG3 GLU 42 1HG GLU 42 2.249 9.107 9.683 298 H VAL 43 H VAL 43 0.865 9.486 7.186 299 HA VAL 43 HA VAL 43 -1.497 8.649 5.722 300 HB VAL 43 HB VAL 43 0.124 10.301 4.746 301 HG11 VAL 43 1HG1 VAL 43 2.208 9.540 3.769 302 HG12 VAL 43 2HG1 VAL 43 1.940 7.945 4.471 303 HG13 VAL 43 3HG1 VAL 43 2.191 9.337 5.530 304 HG21 VAL 43 1HG2 VAL 43 0.143 9.377 2.497 305 HG22 VAL 43 2HG2 VAL 43 -1.405 9.097 3.300 306 HG23 VAL 43 3HG2 VAL 43 -0.240 7.782 3.144 307 H HIS 44 H HIS 44 -1.871 6.636 4.936 308 HA HIS 44 HA HIS 44 0.073 4.513 5.587 309 HB2 HIS 44 2HB HIS 44 -2.964 4.331 5.723 310 HB3 HIS 44 1HB HIS 44 -1.857 3.001 5.973 311 HD1 HIS 44 1HD HIS 44 -3.562 3.049 8.251 312 HD2 HIS 44 2HD HIS 44 -0.482 5.846 7.991 313 HE1 HIS 44 1HE HIS 44 -3.210 3.908 10.571 314 H CYS 45 H CYS 45 0.065 2.815 4.007 315 HA CYS 45 HA CYS 45 -1.078 3.674 1.475 316 HB2 CYS 45 2HB CYS 45 1.228 1.977 2.196 317 HB3 CYS 45 1HB CYS 45 0.383 1.578 0.710 318 H HIS 46 H HIS 46 -2.751 2.816 0.657 319 HA HIS 46 HA HIS 46 -3.837 0.334 1.683 320 HB2 HIS 46 2HB HIS 46 -4.793 2.285 -0.429 321 HB3 HIS 46 1HB HIS 46 -5.584 0.741 -0.153 322 HD1 HIS 46 1HD HIS 46 -7.491 2.899 0.290 323 HD2 HIS 46 2HD HIS 46 -4.768 1.822 3.240 324 HE1 HIS 46 1HE HIS 46 -8.480 3.669 2.454 325 H CYS 47 H CYS 47 -2.973 -1.436 1.014 326 HA CYS 47 HA CYS 47 -1.461 -1.484 -1.440 327 HB2 CYS 47 2HB CYS 47 -1.822 -3.589 0.682 328 HB3 CYS 47 1HB CYS 47 -0.600 -3.568 -0.589 329 H TYR 48 H TYR 48 -2.200 -2.291 -3.232 330 HA TYR 48 HA TYR 48 -4.759 -3.718 -3.311 331 HB2 TYR 48 2HB TYR 48 -3.033 -2.690 -5.571 332 HB3 TYR 48 1HB TYR 48 -4.655 -3.332 -5.710 333 HD1 TYR 48 1HD TYR 48 -2.640 -0.485 -4.586 334 HD2 TYR 48 2HD TYR 48 -6.561 -1.926 -5.322 335 HE1 TYR 48 1HE TYR 48 -3.468 1.783 -4.481 336 HE2 TYR 48 2HE TYR 48 -7.430 0.357 -5.211 337 HH TYR 48 HH TYR 48 -6.803 2.534 -4.308 338 H GLY 49 H GLY 49 -4.848 -5.770 -4.264 339 HA2 GLY 49 2HA GLY 49 -2.979 -7.000 -5.812 340 HA3 GLY 49 1HA GLY 49 -2.447 -7.305 -4.164 341 H ASP 50 H ASP 50 -3.021 -9.387 -5.599 342 HA ASP 50 HA ASP 50 -5.594 -10.330 -4.521 343 HB2 ASP 50 2HB ASP 50 -5.666 -10.011 -7.024 344 HB3 ASP 50 1HB ASP 50 -4.316 -11.131 -7.153 345 H TYR 51 H TYR 51 -5.117 -11.868 -3.028 346 HA TYR 51 HA TYR 51 -2.460 -12.967 -3.248 347 HB2 TYR 51 2HB TYR 51 -2.329 -13.266 -0.859 348 HB3 TYR 51 1HB TYR 51 -2.777 -11.619 -1.213 349 HD1 TYR 51 1HD TYR 51 -3.095 -13.927 1.158 350 HD2 TYR 51 2HD TYR 51 -5.689 -11.614 -1.300 351 HE1 TYR 51 1HE TYR 51 -4.835 -14.087 2.860 352 HE2 TYR 51 2HE TYR 51 -7.449 -11.782 0.407 353 HH TYR 51 HH TYR 51 -6.865 -12.775 3.550 354 H HIS 52 H HIS 52 -2.209 -15.029 -2.026 355 HA HIS 52 HA HIS 52 -2.459 -17.277 -1.956 356 HB2 HIS 52 2HB HIS 52 -5.308 -16.905 -2.964 357 HB3 HIS 52 1HB HIS 52 -4.610 -18.413 -2.409 358 HD1 HIS 52 1HD HIS 52 -6.834 -15.904 -1.340 359 HD2 HIS 52 2HD HIS 52 -3.769 -18.008 0.506 360 HE1 HIS 52 1HE HIS 52 -7.342 -15.847 1.115
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