NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type |
22389 | 2jo9 | 15153 | cing | 1-original | 3 | MR format | nomenclature mapping |
Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 HA PRO 5 HA PRO 5 0.454 -9.487 -5.321 2 1HB PRO 5 2HB PRO 5 -1.143 -11.891 -5.089 3 2HB PRO 5 1HB PRO 5 -0.176 -11.342 -6.457 4 1HG PRO 5 2HG PRO 5 0.432 -13.543 -4.955 5 2HG PRO 5 1HG PRO 5 1.633 -12.588 -5.842 6 1HD PRO 5 2HD PRO 5 0.942 -12.534 -2.931 7 2HD PRO 5 1HD PRO 5 2.535 -12.425 -3.714 8 H LEU 6 H LEU 6 -1.211 -8.154 -4.777 9 HA LEU 6 HA LEU 6 -2.326 -8.546 -2.131 10 1HB LEU 6 2HB LEU 6 -3.222 -6.216 -2.378 11 2HB LEU 6 1HB LEU 6 -1.488 -6.370 -2.365 12 HG LEU 6 HG LEU 6 -2.257 -4.633 -3.914 13 1HD1 LEU 6 1HD1 LEU 6 -1.011 -5.306 -5.899 14 2HD1 LEU 6 2HD1 LEU 6 -1.001 -6.975 -5.328 15 3HD1 LEU 6 3HD1 LEU 6 -0.160 -5.722 -4.414 16 1HD2 LEU 6 1HD2 LEU 6 -3.610 -6.872 -5.399 17 2HD2 LEU 6 2HD2 LEU 6 -3.396 -5.227 -6.000 18 3HD2 LEU 6 3HD2 LEU 6 -4.391 -5.525 -4.573 19 HA PRO 7 HA PRO 7 -6.473 -9.321 -3.620 20 1HB PRO 7 2HB PRO 7 -7.545 -9.374 -1.085 21 2HB PRO 7 1HB PRO 7 -6.659 -10.724 -1.798 22 1HG PRO 7 2HG PRO 7 -5.882 -9.081 0.430 23 2HG PRO 7 1HG PRO 7 -4.999 -10.436 -0.283 24 1HD PRO 7 2HD PRO 7 -4.670 -7.526 -0.724 25 2HD PRO 7 1HD PRO 7 -3.473 -8.826 -0.901 26 HA PRO 8 HA PRO 8 -6.714 -5.003 -3.264 27 1HB PRO 8 2HB PRO 8 -7.920 -4.367 -5.588 28 2HB PRO 8 1HB PRO 8 -6.283 -5.017 -5.488 29 1HG PRO 8 2HG PRO 8 -8.765 -6.320 -6.395 30 2HG PRO 8 1HG PRO 8 -7.084 -6.714 -6.784 31 1HD PRO 8 2HD PRO 8 -8.804 -7.983 -4.876 32 2HD PRO 8 1HD PRO 8 -7.106 -8.360 -5.235 33 H GLY 9 H GLY 9 -8.532 -5.301 -1.405 34 1HA GLY 9 2HA GLY 9 -10.121 -2.963 -2.156 35 2HA GLY 9 1HA GLY 9 -9.767 -3.519 -0.507 36 H TRP 10 H TRP 10 -7.100 -4.113 -1.506 37 HA TRP 10 HA TRP 10 -5.700 -1.695 -0.781 38 1HB TRP 10 2HB TRP 10 -4.674 -4.477 -1.435 39 2HB TRP 10 1HB TRP 10 -3.773 -3.192 -0.641 40 HD1 TRP 10 HD1 TRP 10 -6.660 -5.660 0.030 41 HE1 TRP 10 HE1 TRP 10 -6.836 -6.019 2.571 42 HE3 TRP 10 HE3 TRP 10 -3.227 -2.218 1.561 43 HZ2 TRP 10 HZ2 TRP 10 -5.653 -4.983 4.923 44 HZ3 TRP 10 HZ3 TRP 10 -2.800 -1.965 3.959 45 HH2 TRP 10 HH2 TRP 10 -3.975 -3.329 5.608 46 H GLU 11 H GLU 11 -3.959 -0.877 -2.125 47 HA GLU 11 HA GLU 11 -4.106 -1.669 -4.922 48 1HB GLU 11 2HB GLU 11 -4.068 0.634 -5.674 49 2HB GLU 11 1HB GLU 11 -5.484 0.397 -4.655 50 1HG GLU 11 2HG GLU 11 -4.637 1.670 -2.952 51 2HG GLU 11 1HG GLU 11 -2.968 1.376 -3.436 52 H LYS 12 H LYS 12 -2.104 -1.263 -6.003 53 HA LYS 12 HA LYS 12 0.081 -1.403 -4.132 54 1HB LYS 12 2HB LYS 12 -0.187 -3.020 -6.004 55 2HB LYS 12 1HB LYS 12 -0.033 -1.703 -7.157 56 1HG LYS 12 2HG LYS 12 2.075 -2.287 -5.161 57 2HG LYS 12 1HG LYS 12 2.012 -3.162 -6.692 58 1HD LYS 12 2HD LYS 12 2.037 -0.914 -7.841 59 2HD LYS 12 1HD LYS 12 2.347 -0.187 -6.256 60 1HE LYS 12 2HE LYS 12 4.440 -1.344 -6.079 61 2HE LYS 12 1HE LYS 12 4.103 -2.297 -7.521 62 1HZ LYS 12 1HZ LYS 12 5.582 -0.610 -8.175 63 2HZ LYS 12 2HZ LYS 12 4.715 0.599 -7.360 64 3HZ LYS 12 3HZ LYS 12 4.065 -0.119 -8.751 65 H ARG 13 H ARG 13 0.656 0.608 -3.462 66 HA ARG 13 HA ARG 13 1.416 2.526 -5.567 67 1HB ARG 13 2HB ARG 13 0.742 3.075 -2.672 68 2HB ARG 13 1HB ARG 13 1.400 4.268 -3.778 69 1HG ARG 13 2HG ARG 13 -0.581 4.101 -5.168 70 2HG ARG 13 1HG ARG 13 -1.242 2.862 -4.096 71 1HD ARG 13 2HD ARG 13 -2.165 4.486 -2.891 72 2HD ARG 13 1HD ARG 13 -0.543 4.993 -2.429 73 HE ARG 13 HE ARG 13 -2.054 6.095 -4.712 74 1HH1 ARG 13 1HH1 ARG 13 0.327 6.433 -2.161 75 2HH1 ARG 13 2HH1 ARG 13 0.515 8.142 -2.384 76 1HH2 ARG 13 1HH2 ARG 13 -1.818 8.366 -5.008 77 2HH2 ARG 13 2HH2 ARG 13 -0.692 9.239 -4.004 78 H THR 14 H THR 14 3.507 2.823 -5.862 79 HA THR 14 HA THR 14 5.415 1.909 -3.867 80 HB THR 14 HB THR 14 6.772 3.289 -5.935 81 HG1 THR 14 HG1 THR 14 5.476 3.117 -7.605 82 1HG2 THR 14 1HG2 THR 14 7.539 1.229 -4.824 83 2HG2 THR 14 2HG2 THR 14 7.595 1.098 -6.578 84 3HG2 THR 14 3HG2 THR 14 6.293 0.316 -5.679 85 H ASP 15 H ASP 15 6.818 3.334 -2.761 86 HA ASP 15 HA ASP 15 6.063 6.150 -2.848 87 1HB ASP 15 2HB ASP 15 7.550 6.514 -0.966 88 2HB ASP 15 1HB ASP 15 6.508 5.147 -0.609 89 H SER 16 H SER 16 7.937 7.730 -3.172 90 HA SER 16 HA SER 16 7.950 7.815 -5.775 91 1HB SER 16 2HB SER 16 10.301 8.788 -4.159 92 2HB SER 16 1HB SER 16 9.770 9.415 -5.720 93 HG SER 16 HG SER 16 8.074 10.362 -4.801 94 H ASN 17 H ASN 17 10.822 6.238 -4.170 95 HA ASN 17 HA ASN 17 11.771 5.699 -6.882 96 1HB ASN 17 2HB ASN 17 13.356 6.538 -5.174 97 2HB ASN 17 1HB ASN 17 13.079 5.084 -4.224 98 1HD2 ASN 17 1HD2 ASN 17 14.634 6.463 -6.960 99 2HD2 ASN 17 2HD2 ASN 17 15.597 5.083 -7.380 100 H GLY 18 H GLY 18 11.910 3.653 -4.007 101 1HA GLY 18 2HA GLY 18 11.762 1.341 -5.756 102 2HA GLY 18 1HA GLY 18 12.356 1.363 -4.121 103 H ARG 19 H ARG 19 10.014 2.388 -2.839 104 HA ARG 19 HA ARG 19 9.462 -0.448 -2.426 105 1HB ARG 19 2HB ARG 19 10.491 0.977 -0.688 106 2HB ARG 19 1HB ARG 19 9.013 1.920 -0.632 107 1HG ARG 19 2HG ARG 19 7.877 -0.316 -0.044 108 2HG ARG 19 1HG ARG 19 9.521 -0.843 0.353 109 1HD ARG 19 2HD ARG 19 9.577 1.487 1.583 110 2HD ARG 19 1HD ARG 19 7.831 1.253 1.615 111 HE ARG 19 HE ARG 19 8.600 -1.043 2.656 112 1HH1 ARG 19 1HH1 ARG 19 9.867 2.158 3.194 113 2HH1 ARG 19 2HH1 ARG 19 10.451 1.820 4.797 114 1HH2 ARG 19 1HH2 ARG 19 9.354 -1.513 4.800 115 2HH2 ARG 19 2HH2 ARG 19 10.119 -0.241 5.723 116 H VAL 20 H VAL 20 7.532 -1.393 -2.529 117 HA VAL 20 HA VAL 20 5.170 0.254 -2.954 118 HB VAL 20 HB VAL 20 5.336 -1.565 -4.515 119 1HG1 VAL 20 1HG1 VAL 20 5.436 -3.415 -2.136 120 2HG1 VAL 20 2HG1 VAL 20 6.777 -3.043 -3.218 121 3HG1 VAL 20 3HG1 VAL 20 5.367 -3.907 -3.829 122 1HG2 VAL 20 1HG2 VAL 20 3.198 -2.151 -2.441 123 2HG2 VAL 20 2HG2 VAL 20 3.179 -2.706 -4.112 124 3HG2 VAL 20 3HG2 VAL 20 3.069 -0.984 -3.757 125 H TYR 21 H TYR 21 3.633 0.493 -1.568 126 HA TYR 21 HA TYR 21 3.421 -1.313 0.702 127 1HB TYR 21 2HB TYR 21 2.601 0.630 2.048 128 2HB TYR 21 1HB TYR 21 4.296 0.736 1.584 129 HD1 TYR 21 HD1 TYR 21 0.908 2.067 0.831 130 HD2 TYR 21 HD2 TYR 21 5.103 2.452 0.238 131 HE1 TYR 21 HE1 TYR 21 0.558 4.272 -0.206 132 HE2 TYR 21 HE2 TYR 21 4.781 4.645 -0.781 133 HH TYR 21 HH TYR 21 3.061 5.930 -1.883 134 H PHE 22 H PHE 22 1.349 -1.824 1.342 135 HA PHE 22 HA PHE 22 -0.525 -1.657 -0.885 136 1HB PHE 22 2HB PHE 22 -0.680 -3.276 1.683 137 2HB PHE 22 1HB PHE 22 -1.728 -3.448 0.279 138 HD1 PHE 22 HD1 PHE 22 -0.888 -4.461 -1.793 139 HD2 PHE 22 HD2 PHE 22 1.539 -4.181 1.696 140 HE1 PHE 22 HE1 PHE 22 0.677 -6.103 -2.746 141 HE2 PHE 22 HE2 PHE 22 3.103 -5.825 0.748 142 HZ PHE 22 HZ PHE 22 2.672 -6.784 -1.481 143 H VAL 23 H VAL 23 -2.172 -0.317 -0.869 144 HA VAL 23 HA VAL 23 -2.888 0.994 1.664 145 HB VAL 23 HB VAL 23 -1.856 2.768 0.725 146 1HG1 VAL 23 1HG1 VAL 23 -0.943 1.469 -1.139 147 2HG1 VAL 23 2HG1 VAL 23 -1.434 3.079 -1.661 148 3HG1 VAL 23 3HG1 VAL 23 -2.450 1.688 -2.032 149 1HG2 VAL 23 1HG2 VAL 23 -4.180 3.480 0.772 150 2HG2 VAL 23 2HG2 VAL 23 -4.427 2.849 -0.854 151 3HG2 VAL 23 3HG2 VAL 23 -3.341 4.213 -0.598 152 H ASN 24 H ASN 24 -4.987 1.065 2.172 153 HA ASN 24 HA ASN 24 -6.880 -0.063 0.225 154 1HB ASN 24 2HB ASN 24 -6.586 -1.182 2.460 155 2HB ASN 24 1HB ASN 24 -7.222 0.269 3.220 156 1HD2 ASN 24 1HD2 ASN 24 -8.242 -2.437 3.322 157 2HD2 ASN 24 2HD2 ASN 24 -9.845 -2.386 2.685 158 H HIS 25 H HIS 25 -8.572 1.085 -0.517 159 HA HIS 25 HA HIS 25 -8.567 3.926 -0.039 160 1HB HIS 25 2HB HIS 25 -9.979 2.108 -1.939 161 2HB HIS 25 1HB HIS 25 -10.624 3.724 -1.672 162 HD1 HIS 25 HD1 HIS 25 -9.646 5.518 -3.053 163 HD2 HIS 25 HD2 HIS 25 -7.170 2.191 -2.835 164 HE1 HIS 25 HE1 HIS 25 -7.739 5.990 -4.622 165 HE2 HIS 25 HE2 HIS 25 -6.112 4.097 -4.224 166 H ASN 26 H ASN 26 -10.479 1.209 0.987 167 HA ASN 26 HA ASN 26 -12.812 2.756 1.624 168 1HB ASN 26 2HB ASN 26 -12.008 -0.067 2.333 169 2HB ASN 26 1HB ASN 26 -13.539 0.651 2.818 170 1HD2 ASN 26 1HD2 ASN 26 -11.692 -0.683 0.228 171 2HD2 ASN 26 2HD2 ASN 26 -12.965 -0.725 -0.939 172 H THR 27 H THR 27 -10.125 1.405 3.458 173 HA THR 27 HA THR 27 -11.112 2.570 5.924 174 HB THR 27 HB THR 27 -9.139 1.536 6.932 175 HG1 THR 27 HG1 THR 27 -7.839 0.182 5.640 176 1HG2 THR 27 1HG2 THR 27 -9.859 -0.792 6.616 177 2HG2 THR 27 2HG2 THR 27 -10.802 -0.288 5.210 178 3HG2 THR 27 3HG2 THR 27 -11.225 0.304 6.818 179 H ARG 28 H ARG 28 -9.017 3.309 3.348 180 HA ARG 28 HA ARG 28 -7.585 4.989 2.863 181 1HB ARG 28 2HB ARG 28 -8.796 6.429 5.230 182 2HB ARG 28 1HB ARG 28 -7.897 7.152 3.906 183 1HG ARG 28 2HG ARG 28 -9.679 6.455 2.357 184 2HG ARG 28 1HG ARG 28 -10.592 5.832 3.735 185 1HD ARG 28 2HD ARG 28 -9.797 8.682 3.178 186 2HD ARG 28 1HD ARG 28 -11.424 8.008 3.238 187 HE ARG 28 HE ARG 28 -9.894 7.798 5.696 188 1HH1 ARG 28 1HH1 ARG 28 -12.226 9.626 3.820 189 2HH1 ARG 28 2HH1 ARG 28 -12.847 10.486 5.202 190 1HH2 ARG 28 1HH2 ARG 28 -10.702 8.936 7.503 191 2HH2 ARG 28 2HH2 ARG 28 -11.960 10.118 7.290 192 H ILE 29 H ILE 29 -6.103 3.235 3.775 193 HA ILE 29 HA ILE 29 -4.347 4.548 5.688 194 HB ILE 29 HB ILE 29 -5.829 3.042 7.035 195 1HG1 ILE 29 2HG1 ILE 29 -2.915 2.216 6.936 196 2HG1 ILE 29 1HG1 ILE 29 -3.546 3.628 7.778 197 1HG2 ILE 29 1HG2 ILE 29 -6.170 1.290 5.368 198 2HG2 ILE 29 2HG2 ILE 29 -5.542 0.622 6.873 199 3HG2 ILE 29 3HG2 ILE 29 -4.469 0.835 5.488 200 1HD1 ILE 29 1HD1 ILE 29 -3.122 1.832 9.332 201 2HD1 ILE 29 2HD1 ILE 29 -4.167 0.753 8.407 202 3HD1 ILE 29 3HD1 ILE 29 -4.855 2.151 9.234 203 H THR 30 H THR 30 -2.226 3.980 5.502 204 HA THR 30 HA THR 30 -1.506 2.323 3.181 205 HB THR 30 HB THR 30 0.689 3.705 3.429 206 HG1 THR 30 HG1 THR 30 0.289 5.765 4.429 207 1HG2 THR 30 1HG2 THR 30 -0.851 3.979 1.549 208 2HG2 THR 30 2HG2 THR 30 -0.256 5.551 2.088 209 3HG2 THR 30 3HG2 THR 30 -1.879 5.024 2.530 210 H GLN 31 H GLN 31 -0.591 0.404 3.698 211 HA GLN 31 HA GLN 31 0.802 0.237 6.273 212 1HB GLN 31 2HB GLN 31 -0.967 -1.789 5.014 213 2HB GLN 31 1HB GLN 31 0.037 -2.121 6.408 214 1HG GLN 31 2HG GLN 31 -1.174 -0.282 7.592 215 2HG GLN 31 1HG GLN 31 -2.268 -0.198 6.213 216 1HE2 GLN 31 1HE2 GLN 31 -4.052 -0.774 7.440 217 2HE2 GLN 31 2HE2 GLN 31 -4.290 -2.377 8.038 218 H TRP 32 H TRP 32 2.638 -1.015 6.418 219 HA TRP 32 HA TRP 32 4.026 -1.533 3.918 220 1HB TRP 32 2HB TRP 32 4.943 -2.013 6.768 221 2HB TRP 32 1HB TRP 32 5.956 -2.012 5.333 222 HD1 TRP 32 HD1 TRP 32 5.263 0.086 8.148 223 HE1 TRP 32 HE1 TRP 32 5.806 2.554 7.685 224 HE3 TRP 32 HE3 TRP 32 5.530 -0.077 3.046 225 HZ2 TRP 32 HZ2 TRP 32 6.268 4.216 5.461 226 HZ3 TRP 32 HZ3 TRP 32 6.017 2.005 1.831 227 HH2 TRP 32 HH2 TRP 32 6.379 4.103 3.011 228 H GLU 33 H GLU 33 1.809 -3.121 5.656 229 HA GLU 33 HA GLU 33 3.143 -5.723 5.748 230 1HB GLU 33 2HB GLU 33 0.495 -4.941 6.969 231 2HB GLU 33 1HB GLU 33 1.465 -6.359 7.341 232 1HG GLU 33 2HG GLU 33 2.271 -3.515 7.908 233 2HG GLU 33 1HG GLU 33 1.573 -4.630 9.082 234 H ASP 34 H ASP 34 2.315 -7.502 4.739 235 HA ASP 34 HA ASP 34 -0.005 -7.098 2.981 236 1HB ASP 34 2HB ASP 34 1.639 -7.856 1.549 237 2HB ASP 34 1HB ASP 34 2.440 -8.800 2.800 238 HA PRO 35 HA PRO 35 -2.379 -9.193 6.204 239 1HB PRO 35 2HB PRO 35 -4.145 -9.651 3.897 240 2HB PRO 35 1HB PRO 35 -4.488 -8.871 5.438 241 1HG PRO 35 2HG PRO 35 -4.010 -7.611 2.978 242 2HG PRO 35 1HG PRO 35 -4.107 -6.834 4.561 243 1HD PRO 35 2HD PRO 35 -1.832 -7.090 2.897 244 2HD PRO 35 1HD PRO 35 -1.890 -6.446 4.543 245 1H GLU 101 1H GLU 101 12.851 1.354 11.691 246 2H GLU 101 2H GLU 101 11.244 0.816 11.768 247 3H GLU 101 3H GLU 101 12.215 0.781 13.157 248 HA GLU 101 HA GLU 101 10.581 2.610 13.102 249 1HB GLU 101 2HB GLU 101 13.497 3.412 13.144 250 2HB GLU 101 1HB GLU 101 12.176 4.366 13.800 251 1HG GLU 101 2HG GLU 101 13.230 3.284 15.615 252 2HG GLU 101 1HG GLU 101 11.694 2.461 15.352 253 H GLU 102 H GLU 102 9.704 2.649 10.875 254 HA GLU 102 HA GLU 102 10.764 5.049 9.511 255 1HB GLU 102 2HB GLU 102 9.333 2.746 8.163 256 2HB GLU 102 1HB GLU 102 10.069 4.134 7.377 257 1HG GLU 102 2HG GLU 102 12.264 3.356 7.923 258 2HG GLU 102 1HG GLU 102 11.608 2.064 8.927 259 HA PRO 103 HA PRO 103 6.476 6.330 9.995 260 1HB PRO 103 2HB PRO 103 6.443 8.449 8.340 261 2HB PRO 103 1HB PRO 103 7.278 8.499 9.896 262 1HG PRO 103 2HG PRO 103 8.401 8.112 7.155 263 2HG PRO 103 1HG PRO 103 9.038 9.070 8.503 264 1HD PRO 103 2HD PRO 103 9.930 6.555 7.833 265 2HD PRO 103 1HD PRO 103 10.064 7.261 9.455 266 HA PRO 104 HA PRO 104 4.521 4.891 6.144 267 1HB PRO 104 2HB PRO 104 2.001 5.742 7.308 268 2HB PRO 104 1HB PRO 104 2.544 4.104 6.941 269 1HG PRO 104 2HG PRO 104 2.201 5.039 9.482 270 2HG PRO 104 1HG PRO 104 3.354 3.761 9.056 271 1HD PRO 104 2HD PRO 104 3.846 6.673 9.558 272 2HD PRO 104 1HD PRO 104 4.814 5.263 10.043 273 HA PRO 105 HA PRO 105 3.698 9.008 4.481 274 1HB PRO 105 2HB PRO 105 2.749 8.286 2.050 275 2HB PRO 105 1HB PRO 105 4.472 8.238 2.439 276 1HG PRO 105 2HG PRO 105 2.498 6.011 2.288 277 2HG PRO 105 1HG PRO 105 4.207 6.034 1.825 278 1HD PRO 105 2HD PRO 105 3.226 4.966 4.183 279 2HD PRO 105 1HD PRO 105 4.900 5.496 3.933 280 HA PRO 106 HA PRO 106 -0.579 9.171 5.509 281 1HB PRO 106 2HB PRO 106 -0.874 11.782 4.293 282 2HB PRO 106 1HB PRO 106 -0.741 11.375 6.004 283 1HG PRO 106 2HG PRO 106 1.185 12.726 4.610 284 2HG PRO 106 1HG PRO 106 1.517 11.739 6.043 285 1HD PRO 106 2HD PRO 106 1.889 11.069 3.149 286 2HD PRO 106 1HD PRO 106 2.926 10.680 4.540 287 H TYR 107 H TYR 107 -2.614 8.890 4.615 288 HA TYR 107 HA TYR 107 -2.638 8.268 1.817 289 1HB TYR 107 2HB TYR 107 -3.903 6.828 3.288 290 2HB TYR 107 1HB TYR 107 -4.863 8.183 3.873 291 HD1 TYR 107 HD2 TYR 107 -4.172 6.039 0.953 292 HD2 TYR 107 HD1 TYR 107 -6.742 8.984 2.627 293 HE1 TYR 107 HE2 TYR 107 -5.770 5.674 -0.873 294 HE2 TYR 107 HE1 TYR 107 -8.343 8.636 0.799 295 HH TYR 107 HH TYR 107 -8.494 7.747 -1.382 296 H GLU 108 H GLU 108 -2.395 10.003 0.637 297 HA GLU 108 HA GLU 108 -4.732 11.554 0.103 298 1HB GLU 108 2HB GLU 108 -3.410 12.764 2.001 299 2HB GLU 108 1HB GLU 108 -2.258 13.151 0.729 300 1HG GLU 108 2HG GLU 108 -3.652 15.009 0.834 301 2HG GLU 108 1HG GLU 108 -4.242 14.085 -0.551 302 H ASP 109 H ASP 109 -4.769 11.260 -2.038 303 HA ASP 109 HA ASP 109 -2.451 10.460 -3.469 304 1HB ASP 109 2HB ASP 109 -4.704 9.654 -4.061 305 2HB ASP 109 1HB ASP 109 -5.145 11.284 -4.568 Start of MODEL 2 1 HA PRO 5 HA PRO 5 1.171 -9.587 -4.484 2 1HB PRO 5 2HB PRO 5 -0.657 -11.877 -4.731 3 2HB PRO 5 1HB PRO 5 0.437 -11.194 -5.937 4 1HG PRO 5 2HG PRO 5 0.883 -13.591 -4.783 5 2HG PRO 5 1HG PRO 5 2.202 -12.516 -5.277 6 1HD PRO 5 2HD PRO 5 1.076 -13.010 -2.549 7 2HD PRO 5 1HD PRO 5 2.765 -12.778 -3.046 8 H LEU 6 H LEU 6 -0.793 -8.366 -4.486 9 HA LEU 6 HA LEU 6 -1.989 -8.472 -1.847 10 1HB LEU 6 2HB LEU 6 -2.860 -6.226 -2.271 11 2HB LEU 6 1HB LEU 6 -1.128 -6.321 -2.441 12 HG LEU 6 HG LEU 6 -1.985 -4.792 -4.065 13 1HD1 LEU 6 1HD1 LEU 6 -1.227 -7.360 -5.442 14 2HD1 LEU 6 2HD1 LEU 6 -0.131 -6.120 -4.833 15 3HD1 LEU 6 3HD1 LEU 6 -1.220 -5.751 -6.169 16 1HD2 LEU 6 1HD2 LEU 6 -4.274 -5.502 -4.186 17 2HD2 LEU 6 2HD2 LEU 6 -3.809 -6.990 -5.014 18 3HD2 LEU 6 3HD2 LEU 6 -3.579 -5.429 -5.806 19 HA PRO 7 HA PRO 7 -5.972 -9.751 -3.407 20 1HB PRO 7 2HB PRO 7 -7.215 -9.796 -1.022 21 2HB PRO 7 1HB PRO 7 -5.970 -10.983 -1.421 22 1HG PRO 7 2HG PRO 7 -5.856 -8.709 0.455 23 2HG PRO 7 1HG PRO 7 -4.863 -10.172 0.398 24 1HD PRO 7 2HD PRO 7 -4.250 -7.540 -0.622 25 2HD PRO 7 1HD PRO 7 -3.211 -8.972 -0.591 26 HA PRO 8 HA PRO 8 -6.651 -5.466 -3.435 27 1HB PRO 8 2HB PRO 8 -7.760 -5.141 -5.873 28 2HB PRO 8 1HB PRO 8 -6.069 -5.586 -5.632 29 1HG PRO 8 2HG PRO 8 -8.331 -7.234 -6.574 30 2HG PRO 8 1HG PRO 8 -6.595 -7.447 -6.838 31 1HD PRO 8 2HD PRO 8 -8.262 -8.793 -4.941 32 2HD PRO 8 1HD PRO 8 -6.510 -8.967 -5.166 33 H GLY 9 H GLY 9 -8.513 -5.875 -1.670 34 1HA GLY 9 2HA GLY 9 -10.354 -3.845 -2.684 35 2HA GLY 9 1HA GLY 9 -10.029 -4.227 -0.980 36 H TRP 10 H TRP 10 -7.233 -4.497 -1.702 37 HA TRP 10 HA TRP 10 -6.281 -1.825 -1.162 38 1HB TRP 10 2HB TRP 10 -4.781 -4.448 -1.423 39 2HB TRP 10 1HB TRP 10 -4.161 -2.960 -0.728 40 HD1 TRP 10 HD1 TRP 10 -6.926 -5.590 0.054 41 HE1 TRP 10 HE1 TRP 10 -7.099 -5.802 2.619 42 HE3 TRP 10 HE3 TRP 10 -3.540 -2.003 1.391 43 HZ2 TRP 10 HZ2 TRP 10 -5.929 -4.630 4.889 44 HZ3 TRP 10 HZ3 TRP 10 -3.113 -1.629 3.775 45 HH2 TRP 10 HH2 TRP 10 -4.275 -2.925 5.490 46 H GLU 11 H GLU 11 -4.720 -0.791 -2.445 47 HA GLU 11 HA GLU 11 -4.332 -1.931 -5.132 48 1HB GLU 11 2HB GLU 11 -3.995 0.330 -5.939 49 2HB GLU 11 1HB GLU 11 -5.542 0.253 -5.101 50 1HG GLU 11 2HG GLU 11 -3.905 0.941 -3.080 51 2HG GLU 11 1HG GLU 11 -3.097 1.720 -4.438 52 H LYS 12 H LYS 12 -2.173 -1.853 -5.919 53 HA LYS 12 HA LYS 12 -0.200 -1.730 -3.796 54 1HB LYS 12 2HB LYS 12 -0.370 -3.724 -5.266 55 2HB LYS 12 1HB LYS 12 -0.009 -2.711 -6.658 56 1HG LYS 12 2HG LYS 12 1.837 -2.736 -4.367 57 2HG LYS 12 1HG LYS 12 1.859 -4.103 -5.483 58 1HD LYS 12 2HD LYS 12 2.195 -1.197 -6.246 59 2HD LYS 12 1HD LYS 12 3.515 -2.367 -6.083 60 1HE LYS 12 2HE LYS 12 2.560 -3.724 -7.860 61 2HE LYS 12 1HE LYS 12 1.196 -2.616 -7.999 62 1HZ LYS 12 1HZ LYS 12 2.695 -0.884 -8.715 63 2HZ LYS 12 2HZ LYS 12 2.873 -2.244 -9.713 64 3HZ LYS 12 3HZ LYS 12 4.037 -1.908 -8.523 65 H ARG 13 H ARG 13 0.726 0.236 -3.516 66 HA ARG 13 HA ARG 13 1.458 1.745 -5.936 67 1HB ARG 13 2HB ARG 13 0.495 2.887 -3.312 68 2HB ARG 13 1HB ARG 13 1.205 3.842 -4.601 69 1HG ARG 13 2HG ARG 13 -0.648 3.116 -6.088 70 2HG ARG 13 1HG ARG 13 -1.377 2.300 -4.703 71 1HD ARG 13 2HD ARG 13 -1.528 4.407 -3.507 72 2HD ARG 13 1HD ARG 13 -0.725 5.246 -4.833 73 HE ARG 13 HE ARG 13 -3.264 3.878 -5.375 74 1HH1 ARG 13 1HH1 ARG 13 -1.509 6.887 -4.912 75 2HH1 ARG 13 2HH1 ARG 13 -2.781 7.869 -5.559 76 1HH2 ARG 13 1HH2 ARG 13 -4.929 5.175 -6.223 77 2HH2 ARG 13 2HH2 ARG 13 -4.733 6.907 -6.297 78 H THR 14 H THR 14 3.476 2.400 -6.102 79 HA THR 14 HA THR 14 5.352 2.072 -3.902 80 HB THR 14 HB THR 14 6.733 3.343 -5.935 81 HG1 THR 14 HG1 THR 14 6.080 2.096 -7.839 82 1HG2 THR 14 1HG2 THR 14 7.539 0.988 -6.520 83 2HG2 THR 14 2HG2 THR 14 6.424 0.421 -5.274 84 3HG2 THR 14 3HG2 THR 14 7.745 1.521 -4.854 85 H ASP 15 H ASP 15 6.463 3.824 -2.958 86 HA ASP 15 HA ASP 15 5.317 6.462 -3.489 87 1HB ASP 15 2HB ASP 15 6.692 7.311 -1.672 88 2HB ASP 15 1HB ASP 15 5.875 5.866 -1.103 89 H SER 16 H SER 16 6.957 8.195 -4.109 90 HA SER 16 HA SER 16 7.167 7.804 -6.679 91 1HB SER 16 2HB SER 16 9.263 9.350 -5.155 92 2HB SER 16 1HB SER 16 8.776 9.613 -6.832 93 HG SER 16 HG SER 16 7.308 10.873 -6.041 94 H ASN 17 H ASN 17 10.050 7.001 -4.628 95 HA ASN 17 HA ASN 17 11.286 6.034 -7.086 96 1HB ASN 17 2HB ASN 17 12.486 7.499 -5.314 97 2HB ASN 17 1HB ASN 17 12.655 5.990 -4.420 98 1HD2 ASN 17 1HD2 ASN 17 14.909 6.030 -4.635 99 2HD2 ASN 17 2HD2 ASN 17 15.685 5.684 -6.143 100 H GLY 18 H GLY 18 11.410 4.726 -3.782 101 1HA GLY 18 2HA GLY 18 11.844 2.126 -4.991 102 2HA GLY 18 1HA GLY 18 12.248 2.577 -3.358 103 H ARG 19 H ARG 19 9.468 3.370 -2.575 104 HA ARG 19 HA ARG 19 9.413 0.586 -1.640 105 1HB ARG 19 2HB ARG 19 8.232 3.068 -0.437 106 2HB ARG 19 1HB ARG 19 8.140 1.476 0.283 107 1HG ARG 19 2HG ARG 19 10.528 1.415 0.562 108 2HG ARG 19 1HG ARG 19 10.690 2.964 -0.275 109 1HD ARG 19 2HD ARG 19 8.998 2.630 2.181 110 2HD ARG 19 1HD ARG 19 10.719 3.024 2.273 111 HE ARG 19 HE ARG 19 9.298 4.791 0.533 112 1HH1 ARG 19 1HH1 ARG 19 9.927 4.117 3.932 113 2HH1 ARG 19 2HH1 ARG 19 9.695 5.772 4.409 114 1HH2 ARG 19 1HH2 ARG 19 8.988 6.920 1.157 115 2HH2 ARG 19 2HH2 ARG 19 9.182 7.387 2.830 116 H VAL 20 H VAL 20 7.884 -0.766 -1.954 117 HA VAL 20 HA VAL 20 5.284 0.094 -2.947 118 HB VAL 20 HB VAL 20 6.246 -1.735 -4.186 119 1HG1 VAL 20 1HG1 VAL 20 7.771 -2.623 -2.517 120 2HG1 VAL 20 2HG1 VAL 20 6.750 -3.907 -3.163 121 3HG1 VAL 20 3HG1 VAL 20 6.411 -3.228 -1.572 122 1HG2 VAL 20 1HG2 VAL 20 3.832 -1.774 -3.887 123 2HG2 VAL 20 2HG2 VAL 20 4.017 -2.713 -2.405 124 3HG2 VAL 20 3HG2 VAL 20 4.475 -3.415 -3.958 125 H TYR 21 H TYR 21 3.539 0.097 -1.721 126 HA TYR 21 HA TYR 21 3.441 -1.425 0.721 127 1HB TYR 21 2HB TYR 21 2.723 0.568 2.051 128 2HB TYR 21 1HB TYR 21 4.411 0.584 1.567 129 HD1 TYR 21 HD1 TYR 21 1.067 1.976 0.609 130 HD2 TYR 21 HD2 TYR 21 5.301 2.416 0.491 131 HE1 TYR 21 HE1 TYR 21 0.808 4.230 -0.346 132 HE2 TYR 21 HE2 TYR 21 5.060 4.655 -0.455 133 HH TYR 21 HH TYR 21 3.453 5.976 -1.666 134 H PHE 22 H PHE 22 1.308 -1.642 1.600 135 HA PHE 22 HA PHE 22 -0.562 -1.762 -0.628 136 1HB PHE 22 2HB PHE 22 -0.775 -2.958 2.151 137 2HB PHE 22 1HB PHE 22 -1.829 -3.309 0.783 138 HD1 PHE 22 HD2 PHE 22 -0.922 -4.516 -1.195 139 HD2 PHE 22 HD1 PHE 22 1.305 -4.036 2.401 140 HE1 PHE 22 HE2 PHE 22 0.600 -6.320 -1.897 141 HE2 PHE 22 HE1 PHE 22 2.830 -5.834 1.702 142 HZ PHE 22 HZ PHE 22 2.474 -6.982 -0.447 143 H VAL 23 H VAL 23 -1.947 -0.265 -0.905 144 HA VAL 23 HA VAL 23 -2.842 1.370 1.363 145 HB VAL 23 HB VAL 23 -1.633 2.910 0.173 146 1HG1 VAL 23 1HG1 VAL 23 -2.389 1.479 -2.376 147 2HG1 VAL 23 2HG1 VAL 23 -0.826 1.436 -1.562 148 3HG1 VAL 23 3HG1 VAL 23 -1.398 2.934 -2.294 149 1HG2 VAL 23 1HG2 VAL 23 -3.070 4.370 -1.019 150 2HG2 VAL 23 2HG2 VAL 23 -4.061 3.570 0.204 151 3HG2 VAL 23 3HG2 VAL 23 -4.145 3.050 -1.477 152 H ASN 24 H ASN 24 -5.024 1.825 1.516 153 HA ASN 24 HA ASN 24 -6.784 0.628 -0.508 154 1HB ASN 24 2HB ASN 24 -6.391 -0.942 1.417 155 2HB ASN 24 1HB ASN 24 -7.131 0.256 2.473 156 1HD2 ASN 24 1HD2 ASN 24 -7.912 -2.475 1.879 157 2HD2 ASN 24 2HD2 ASN 24 -9.532 -2.392 1.282 158 H HIS 25 H HIS 25 -8.299 2.027 -1.128 159 HA HIS 25 HA HIS 25 -8.565 4.574 0.141 160 1HB HIS 25 2HB HIS 25 -10.177 3.293 -2.077 161 2HB HIS 25 1HB HIS 25 -10.421 4.940 -1.516 162 HD1 HIS 25 HD1 HIS 25 -8.221 6.527 -1.794 163 HD2 HIS 25 HD2 HIS 25 -8.335 3.047 -4.035 164 HE1 HIS 25 HE1 HIS 25 -6.510 6.835 -3.608 165 HE2 HIS 25 HE2 HIS 25 -6.397 4.583 -4.737 166 H ASN 26 H ASN 26 -10.369 1.583 0.232 167 HA ASN 26 HA ASN 26 -12.791 2.705 1.226 168 1HB ASN 26 2HB ASN 26 -12.410 0.418 0.071 169 2HB ASN 26 1HB ASN 26 -11.937 -0.148 1.668 170 1HD2 ASN 26 1HD2 ASN 26 -13.483 -0.383 3.267 171 2HD2 ASN 26 2HD2 ASN 26 -15.175 -0.295 2.930 172 H THR 27 H THR 27 -9.910 1.326 2.701 173 HA THR 27 HA THR 27 -10.979 1.703 5.378 174 HB THR 27 HB THR 27 -8.888 0.782 6.162 175 HG1 THR 27 HG1 THR 27 -7.186 0.836 4.908 176 1HG2 THR 27 1HG2 THR 27 -10.663 -0.777 5.541 177 2HG2 THR 27 2HG2 THR 27 -9.078 -1.468 5.201 178 3HG2 THR 27 3HG2 THR 27 -10.057 -0.820 3.886 179 H ARG 28 H ARG 28 -8.988 3.330 3.090 180 HA ARG 28 HA ARG 28 -7.943 5.340 3.060 181 1HB ARG 28 2HB ARG 28 -9.371 5.744 5.698 182 2HB ARG 28 1HB ARG 28 -8.469 6.998 4.856 183 1HG ARG 28 2HG ARG 28 -9.991 6.923 2.999 184 2HG ARG 28 1HG ARG 28 -10.841 5.545 3.703 185 1HD ARG 28 2HD ARG 28 -10.655 8.304 4.914 186 2HD ARG 28 1HD ARG 28 -12.043 7.657 4.043 187 HE ARG 28 HE ARG 28 -11.077 6.305 6.461 188 1HH1 ARG 28 1HH1 ARG 28 -13.580 8.055 4.750 189 2HH1 ARG 28 2HH1 ARG 28 -14.802 7.744 5.953 190 1HH2 ARG 28 1HH2 ARG 28 -12.678 5.902 8.065 191 2HH2 ARG 28 2HH2 ARG 28 -14.280 6.532 7.830 192 H ILE 29 H ILE 29 -6.628 3.036 4.009 193 HA ILE 29 HA ILE 29 -4.758 4.160 5.989 194 HB ILE 29 HB ILE 29 -5.839 1.331 5.926 195 1HG1 ILE 29 2HG1 ILE 29 -6.070 3.467 8.059 196 2HG1 ILE 29 1HG1 ILE 29 -7.345 3.051 6.920 197 1HG2 ILE 29 1HG2 ILE 29 -4.458 0.946 7.931 198 2HG2 ILE 29 2HG2 ILE 29 -3.732 2.538 7.713 199 3HG2 ILE 29 3HG2 ILE 29 -3.487 1.282 6.497 200 1HD1 ILE 29 1HD1 ILE 29 -6.157 1.222 8.993 201 2HD1 ILE 29 2HD1 ILE 29 -7.422 0.792 7.844 202 3HD1 ILE 29 3HD1 ILE 29 -7.730 2.016 9.077 203 H THR 30 H THR 30 -2.630 3.793 5.633 204 HA THR 30 HA THR 30 -1.869 2.092 3.358 205 HB THR 30 HB THR 30 0.288 3.554 3.494 206 HG1 THR 30 HG1 THR 30 0.189 5.230 4.782 207 1HG2 THR 30 1HG2 THR 30 -0.692 5.223 1.987 208 2HG2 THR 30 2HG2 THR 30 -2.309 4.720 2.482 209 3HG2 THR 30 3HG2 THR 30 -1.266 3.598 1.609 210 H GLN 31 H GLN 31 -1.096 0.190 4.105 211 HA GLN 31 HA GLN 31 0.497 0.236 6.588 212 1HB GLN 31 2HB GLN 31 -1.419 -1.892 5.644 213 2HB GLN 31 1HB GLN 31 -0.319 -2.086 6.995 214 1HG GLN 31 2HG GLN 31 -1.417 -0.137 8.082 215 2HG GLN 31 1HG GLN 31 -2.606 -0.161 6.779 216 1HE2 GLN 31 1HE2 GLN 31 -2.927 -0.591 9.670 217 2HE2 GLN 31 2HE2 GLN 31 -3.666 -2.152 9.824 218 H TRP 32 H TRP 32 2.249 -1.147 6.767 219 HA TRP 32 HA TRP 32 3.574 -1.852 4.326 220 1HB TRP 32 2HB TRP 32 4.314 -2.474 7.196 221 2HB TRP 32 1HB TRP 32 5.357 -2.723 5.804 222 HD1 TRP 32 HD1 TRP 32 4.859 -0.362 8.496 223 HE1 TRP 32 HE1 TRP 32 5.923 1.924 7.974 224 HE3 TRP 32 HE3 TRP 32 5.560 -0.918 3.456 225 HZ2 TRP 32 HZ2 TRP 32 6.923 3.311 5.722 226 HZ3 TRP 32 HZ3 TRP 32 6.573 0.937 2.195 227 HH2 TRP 32 HH2 TRP 32 7.238 3.007 3.305 228 H GLU 33 H GLU 33 1.446 -3.437 6.496 229 HA GLU 33 HA GLU 33 2.445 -6.104 5.904 230 1HB GLU 33 2HB GLU 33 0.215 -5.147 7.703 231 2HB GLU 33 1HB GLU 33 0.662 -6.833 7.495 232 1HG GLU 33 2HG GLU 33 2.481 -4.683 8.558 233 2HG GLU 33 1HG GLU 33 1.583 -5.840 9.541 234 H ASP 34 H ASP 34 1.460 -7.576 4.657 235 HA ASP 34 HA ASP 34 -1.000 -6.778 3.264 236 1HB ASP 34 2HB ASP 34 0.831 -7.392 1.778 237 2HB ASP 34 1HB ASP 34 1.022 -8.933 2.611 238 HA PRO 35 HA PRO 35 -3.456 -9.252 6.031 239 1HB PRO 35 2HB PRO 35 -5.046 -9.405 3.513 240 2HB PRO 35 1HB PRO 35 -5.565 -9.034 5.158 241 1HG PRO 35 2HG PRO 35 -5.223 -7.113 3.328 242 2HG PRO 35 1HG PRO 35 -4.856 -6.852 5.040 243 1HD PRO 35 2HD PRO 35 -3.028 -7.124 2.746 244 2HD PRO 35 1HD PRO 35 -2.761 -6.350 4.312 245 1H GLU 101 1H GLU 101 10.798 0.420 9.518 246 2H GLU 101 2H GLU 101 10.610 0.744 11.174 247 3H GLU 101 3H GLU 101 11.512 -0.596 10.670 248 HA GLU 101 HA GLU 101 12.957 1.165 11.411 249 1HB GLU 101 2HB GLU 101 13.750 -0.343 9.670 250 2HB GLU 101 1HB GLU 101 13.004 0.654 8.430 251 1HG GLU 101 2HG GLU 101 14.521 2.493 9.017 252 2HG GLU 101 1HG GLU 101 15.279 1.460 10.229 253 H GLU 102 H GLU 102 11.710 2.183 8.244 254 HA GLU 102 HA GLU 102 11.964 4.960 9.093 255 1HB GLU 102 2HB GLU 102 11.160 5.030 6.459 256 2HB GLU 102 1HB GLU 102 12.815 5.145 7.034 257 1HG GLU 102 2HG GLU 102 12.771 3.543 5.296 258 2HG GLU 102 1HG GLU 102 12.986 2.668 6.809 259 HA PRO 103 HA PRO 103 7.655 5.356 9.665 260 1HB PRO 103 2HB PRO 103 7.692 8.175 8.998 261 2HB PRO 103 1HB PRO 103 7.613 7.424 10.594 262 1HG PRO 103 2HG PRO 103 9.776 8.828 9.692 263 2HG PRO 103 1HG PRO 103 9.871 7.538 10.902 264 1HD PRO 103 2HD PRO 103 10.492 7.434 7.973 265 2HD PRO 103 1HD PRO 103 11.347 6.680 9.337 266 HA PRO 104 HA PRO 104 5.780 5.014 5.766 267 1HB PRO 104 2HB PRO 104 3.181 5.064 6.462 268 2HB PRO 104 1HB PRO 104 4.249 3.742 6.949 269 1HG PRO 104 2HG PRO 104 3.317 6.107 8.524 270 2HG PRO 104 1HG PRO 104 3.474 4.416 9.032 271 1HD PRO 104 2HD PRO 104 5.321 6.355 9.601 272 2HD PRO 104 1HD PRO 104 5.711 4.630 9.469 273 HA PRO 105 HA PRO 105 4.507 9.028 4.265 274 1HB PRO 105 2HB PRO 105 3.564 7.748 1.842 275 2HB PRO 105 1HB PRO 105 5.004 8.741 2.066 276 1HG PRO 105 2HG PRO 105 5.086 6.065 1.530 277 2HG PRO 105 1HG PRO 105 6.359 6.932 2.407 278 1HD PRO 105 2HD PRO 105 4.143 5.222 3.477 279 2HD PRO 105 1HD PRO 105 5.840 5.327 3.994 280 HA PRO 106 HA PRO 106 0.305 8.915 5.315 281 1HB PRO 106 2HB PRO 106 -0.221 11.468 4.084 282 2HB PRO 106 1HB PRO 106 0.055 11.106 5.787 283 1HG PRO 106 2HG PRO 106 1.791 12.540 4.224 284 2HG PRO 106 1HG PRO 106 2.280 11.624 5.660 285 1HD PRO 106 2HD PRO 106 2.496 10.882 2.770 286 2HD PRO 106 1HD PRO 106 3.652 10.610 4.093 287 H TYR 107 H TYR 107 -1.719 8.463 4.614 288 HA TYR 107 HA TYR 107 -2.162 7.965 1.823 289 1HB TYR 107 2HB TYR 107 -3.163 6.432 3.379 290 2HB TYR 107 1HB TYR 107 -3.946 7.740 4.261 291 HD1 TYR 107 HD2 TYR 107 -3.962 5.830 1.106 292 HD2 TYR 107 HD1 TYR 107 -6.038 8.609 3.554 293 HE1 TYR 107 HE2 TYR 107 -5.957 5.568 -0.317 294 HE2 TYR 107 HE1 TYR 107 -8.039 8.373 2.150 295 HH TYR 107 HH TYR 107 -8.654 7.715 -0.068 296 H GLU 108 H GLU 108 -3.129 9.278 0.374 297 HA GLU 108 HA GLU 108 -4.843 11.429 1.273 298 1HB GLU 108 2HB GLU 108 -3.502 13.110 -0.095 299 2HB GLU 108 1HB GLU 108 -2.830 12.631 1.457 300 1HG GLU 108 2HG GLU 108 -1.292 11.130 0.364 301 2HG GLU 108 1HG GLU 108 -2.011 11.496 -1.203 302 H ASP 109 H ASP 109 -6.572 11.095 0.064 303 HA ASP 109 HA ASP 109 -6.518 11.664 -2.702 304 1HB ASP 109 2HB ASP 109 -5.809 9.273 -2.826 305 2HB ASP 109 1HB ASP 109 -7.310 8.830 -2.022 Start of MODEL 3 1 HA PRO 5 HA PRO 5 0.377 -9.788 -4.801 2 1HB PRO 5 2HB PRO 5 -0.823 -12.344 -3.954 3 2HB PRO 5 1HB PRO 5 -0.423 -11.771 -5.571 4 1HG PRO 5 2HG PRO 5 1.067 -13.563 -3.961 5 2HG PRO 5 1HG PRO 5 1.538 -12.872 -5.520 6 1HD PRO 5 2HD PRO 5 2.745 -12.368 -3.041 7 2HD PRO 5 1HD PRO 5 2.983 -11.440 -4.533 8 H LEU 6 H LEU 6 -1.118 -8.339 -4.199 9 HA LEU 6 HA LEU 6 -2.384 -8.657 -1.614 10 1HB LEU 6 2HB LEU 6 -3.178 -6.350 -1.867 11 2HB LEU 6 1HB LEU 6 -1.444 -6.494 -1.972 12 HG LEU 6 HG LEU 6 -2.225 -4.792 -3.492 13 1HD1 LEU 6 1HD1 LEU 6 -1.363 -7.229 -5.034 14 2HD1 LEU 6 2HD1 LEU 6 -0.309 -6.061 -4.238 15 3HD1 LEU 6 3HD1 LEU 6 -1.301 -5.562 -5.609 16 1HD2 LEU 6 1HD2 LEU 6 -3.695 -5.268 -5.376 17 2HD2 LEU 6 2HD2 LEU 6 -4.498 -5.527 -3.827 18 3HD2 LEU 6 3HD2 LEU 6 -3.941 -6.908 -4.772 19 HA PRO 7 HA PRO 7 -6.381 -9.578 -3.368 20 1HB PRO 7 2HB PRO 7 -7.720 -9.552 -0.999 21 2HB PRO 7 1HB PRO 7 -6.607 -10.849 -1.441 22 1HG PRO 7 2HG PRO 7 -6.308 -8.799 0.611 23 2HG PRO 7 1HG PRO 7 -5.341 -10.252 0.344 24 1HD PRO 7 2HD PRO 7 -4.802 -7.491 -0.469 25 2HD PRO 7 1HD PRO 7 -3.687 -8.870 -0.416 26 HA PRO 8 HA PRO 8 -6.886 -5.274 -3.443 27 1HB PRO 8 2HB PRO 8 -7.958 -4.915 -5.868 28 2HB PRO 8 1HB PRO 8 -6.324 -5.543 -5.636 29 1HG PRO 8 2HG PRO 8 -8.799 -6.976 -6.428 30 2HG PRO 8 1HG PRO 8 -7.114 -7.321 -6.844 31 1HD PRO 8 2HD PRO 8 -8.672 -8.577 -4.832 32 2HD PRO 8 1HD PRO 8 -6.932 -8.782 -5.127 33 H GLY 9 H GLY 9 -8.796 -5.515 -1.661 34 1HA GLY 9 2HA GLY 9 -10.436 -3.346 -2.735 35 2HA GLY 9 1HA GLY 9 -10.168 -3.716 -1.019 36 H TRP 10 H TRP 10 -7.403 -4.275 -1.782 37 HA TRP 10 HA TRP 10 -6.170 -1.716 -1.242 38 1HB TRP 10 2HB TRP 10 -4.970 -4.483 -1.571 39 2HB TRP 10 1HB TRP 10 -4.173 -3.080 -0.874 40 HD1 TRP 10 HD1 TRP 10 -7.112 -5.489 -0.073 41 HE1 TRP 10 HE1 TRP 10 -7.264 -5.711 2.484 42 HE3 TRP 10 HE3 TRP 10 -3.516 -2.119 1.234 43 HZ2 TRP 10 HZ2 TRP 10 -6.005 -4.619 4.757 44 HZ3 TRP 10 HZ3 TRP 10 -3.038 -1.768 3.612 45 HH2 TRP 10 HH2 TRP 10 -4.250 -3.006 5.341 46 H GLU 11 H GLU 11 -4.539 -0.845 -2.596 47 HA GLU 11 HA GLU 11 -4.224 -2.134 -5.215 48 1HB GLU 11 2HB GLU 11 -3.955 0.055 -6.230 49 2HB GLU 11 1HB GLU 11 -5.500 -0.001 -5.387 50 1HG GLU 11 2HG GLU 11 -4.257 0.999 -3.426 51 2HG GLU 11 1HG GLU 11 -2.978 1.368 -4.573 52 H LYS 12 H LYS 12 -2.072 -2.057 -6.031 53 HA LYS 12 HA LYS 12 -0.111 -1.820 -3.920 54 1HB LYS 12 2HB LYS 12 -0.220 -3.816 -5.394 55 2HB LYS 12 1HB LYS 12 0.128 -2.798 -6.783 56 1HG LYS 12 2HG LYS 12 1.945 -2.830 -4.460 57 2HG LYS 12 1HG LYS 12 2.026 -4.138 -5.644 58 1HD LYS 12 2HD LYS 12 2.303 -1.187 -6.234 59 2HD LYS 12 1HD LYS 12 3.644 -2.337 -6.125 60 1HE LYS 12 2HE LYS 12 2.672 -3.618 -7.995 61 2HE LYS 12 1HE LYS 12 1.375 -2.433 -8.114 62 1HZ LYS 12 1HZ LYS 12 3.065 -1.997 -9.749 63 2HZ LYS 12 2HZ LYS 12 4.266 -1.912 -8.556 64 3HZ LYS 12 3HZ LYS 12 3.041 -0.734 -8.617 65 H ARG 13 H ARG 13 0.663 0.236 -3.638 66 HA ARG 13 HA ARG 13 1.436 1.718 -6.066 67 1HB ARG 13 2HB ARG 13 0.384 2.878 -3.482 68 2HB ARG 13 1HB ARG 13 1.093 3.829 -4.774 69 1HG ARG 13 2HG ARG 13 -0.696 2.935 -6.290 70 2HG ARG 13 1HG ARG 13 -1.455 2.241 -4.857 71 1HD ARG 13 2HD ARG 13 -1.678 4.446 -3.870 72 2HD ARG 13 1HD ARG 13 -0.836 5.167 -5.237 73 HE ARG 13 HE ARG 13 -3.232 3.662 -5.884 74 1HH1 ARG 13 1HH1 ARG 13 -1.955 6.845 -5.116 75 2HH1 ARG 13 2HH1 ARG 13 -3.259 7.676 -5.899 76 1HH2 ARG 13 1HH2 ARG 13 -4.921 4.731 -6.860 77 2HH2 ARG 13 2HH2 ARG 13 -4.967 6.472 -6.897 78 H THR 14 H THR 14 3.422 2.514 -6.180 79 HA THR 14 HA THR 14 5.315 1.991 -4.044 80 HB THR 14 HB THR 14 6.670 3.390 -6.023 81 HG1 THR 14 HG1 THR 14 5.350 3.312 -7.701 82 1HG2 THR 14 1HG2 THR 14 7.420 1.327 -4.907 83 2HG2 THR 14 2HG2 THR 14 7.628 1.256 -6.656 84 3HG2 THR 14 3HG2 THR 14 6.287 0.398 -5.891 85 H ASP 15 H ASP 15 6.460 3.618 -2.944 86 HA ASP 15 HA ASP 15 5.520 6.353 -3.358 87 1HB ASP 15 2HB ASP 15 6.896 7.027 -1.476 88 2HB ASP 15 1HB ASP 15 5.916 5.651 -0.996 89 H SER 16 H SER 16 7.450 8.002 -3.763 90 HA SER 16 HA SER 16 7.213 7.792 -6.367 91 1HB SER 16 2HB SER 16 8.128 9.757 -5.199 92 2HB SER 16 1HB SER 16 9.697 8.957 -5.102 93 HG SER 16 HG SER 16 8.599 10.334 -7.147 94 H ASN 17 H ASN 17 10.327 6.593 -4.901 95 HA ASN 17 HA ASN 17 10.938 5.585 -7.575 96 1HB ASN 17 2HB ASN 17 12.660 5.606 -5.095 97 2HB ASN 17 1HB ASN 17 13.179 5.092 -6.695 98 1HD2 ASN 17 1HD2 ASN 17 12.435 7.767 -4.648 99 2HD2 ASN 17 2HD2 ASN 17 13.010 9.005 -5.712 100 H GLY 18 H GLY 18 11.530 4.136 -4.388 101 1HA GLY 18 2HA GLY 18 11.630 1.588 -5.783 102 2HA GLY 18 1HA GLY 18 12.341 1.939 -4.229 103 H ARG 19 H ARG 19 9.792 2.938 -3.072 104 HA ARG 19 HA ARG 19 9.566 0.212 -2.052 105 1HB ARG 19 2HB ARG 19 10.313 1.979 -0.552 106 2HB ARG 19 1HB ARG 19 8.803 2.840 -0.814 107 1HG ARG 19 2HG ARG 19 7.615 0.852 0.150 108 2HG ARG 19 1HG ARG 19 9.204 0.233 0.615 109 1HD ARG 19 2HD ARG 19 8.126 2.934 1.404 110 2HD ARG 19 1HD ARG 19 8.042 1.496 2.422 111 HE ARG 19 HE ARG 19 10.437 1.529 2.575 112 1HH1 ARG 19 1HH1 ARG 19 9.050 4.330 0.987 113 2HH1 ARG 19 2HH1 ARG 19 10.384 5.375 1.394 114 1HH2 ARG 19 1HH2 ARG 19 12.183 2.911 3.116 115 2HH2 ARG 19 2HH2 ARG 19 12.155 4.575 2.616 116 H VAL 20 H VAL 20 7.814 -0.957 -1.958 117 HA VAL 20 HA VAL 20 5.295 0.160 -2.957 118 HB VAL 20 HB VAL 20 6.148 -2.724 -2.599 119 1HG1 VAL 20 1HG1 VAL 20 3.589 -1.595 -3.736 120 2HG1 VAL 20 2HG1 VAL 20 3.758 -2.483 -2.221 121 3HG1 VAL 20 3HG1 VAL 20 4.060 -3.294 -3.757 122 1HG2 VAL 20 1HG2 VAL 20 6.098 -2.813 -5.047 123 2HG2 VAL 20 2HG2 VAL 20 7.273 -1.635 -4.462 124 3HG2 VAL 20 3HG2 VAL 20 5.721 -1.091 -5.101 125 H TYR 21 H TYR 21 3.594 0.386 -1.674 126 HA TYR 21 HA TYR 21 3.482 -1.134 0.806 127 1HB TYR 21 2HB TYR 21 2.457 0.843 1.939 128 2HB TYR 21 1HB TYR 21 4.146 1.069 1.512 129 HD1 TYR 21 HD2 TYR 21 0.679 2.007 0.639 130 HD2 TYR 21 HD1 TYR 21 4.820 2.779 -0.009 131 HE1 TYR 21 HE2 TYR 21 0.106 4.101 -0.513 132 HE2 TYR 21 HE1 TYR 21 4.250 4.876 -1.156 133 HH TYR 21 HH TYR 21 1.159 6.265 -1.030 134 H PHE 22 H PHE 22 1.342 -1.625 1.520 135 HA PHE 22 HA PHE 22 -0.479 -1.839 -0.748 136 1HB PHE 22 2HB PHE 22 -0.661 -3.037 2.035 137 2HB PHE 22 1HB PHE 22 -1.737 -3.401 0.689 138 HD1 PHE 22 HD1 PHE 22 -0.877 -4.646 -1.280 139 HD2 PHE 22 HD2 PHE 22 1.459 -4.062 2.235 140 HE1 PHE 22 HE1 PHE 22 0.641 -6.451 -1.988 141 HE2 PHE 22 HE2 PHE 22 2.980 -5.865 1.532 142 HZ PHE 22 HZ PHE 22 2.572 -7.062 -0.581 143 H VAL 23 H VAL 23 -1.980 -0.388 -1.037 144 HA VAL 23 HA VAL 23 -2.806 1.248 1.259 145 HB VAL 23 HB VAL 23 -1.465 2.669 -0.031 146 1HG1 VAL 23 1HG1 VAL 23 -1.632 2.910 -2.482 147 2HG1 VAL 23 2HG1 VAL 23 -2.819 1.605 -2.507 148 3HG1 VAL 23 3HG1 VAL 23 -1.165 1.278 -1.991 149 1HG2 VAL 23 1HG2 VAL 23 -3.579 3.689 0.530 150 2HG2 VAL 23 2HG2 VAL 23 -4.283 3.124 -0.984 151 3HG2 VAL 23 3HG2 VAL 23 -2.981 4.314 -1.005 152 H ASN 24 H ASN 24 -4.930 1.499 1.624 153 HA ASN 24 HA ASN 24 -6.802 0.257 -0.297 154 1HB ASN 24 2HB ASN 24 -6.500 -1.187 1.627 155 2HB ASN 24 1HB ASN 24 -6.789 0.152 2.728 156 1HD2 ASN 24 1HD2 ASN 24 -8.435 -0.989 3.736 157 2HD2 ASN 24 2HD2 ASN 24 -9.986 -1.229 3.004 158 H HIS 25 H HIS 25 -8.726 1.290 -0.699 159 HA HIS 25 HA HIS 25 -8.869 4.076 0.126 160 1HB HIS 25 2HB HIS 25 -10.432 2.458 -1.884 161 2HB HIS 25 1HB HIS 25 -10.882 4.103 -1.451 162 HD1 HIS 25 HD1 HIS 25 -9.553 6.003 -2.504 163 HD2 HIS 25 HD2 HIS 25 -7.949 2.240 -3.264 164 HE1 HIS 25 HE1 HIS 25 -7.777 6.357 -4.246 165 HE2 HIS 25 HE2 HIS 25 -6.626 4.115 -4.431 166 H ASN 26 H ASN 26 -10.462 1.071 0.857 167 HA ASN 26 HA ASN 26 -12.907 2.182 1.777 168 1HB ASN 26 2HB ASN 26 -11.570 -0.462 2.340 169 2HB ASN 26 1HB ASN 26 -13.135 -0.027 3.013 170 1HD2 ASN 26 1HD2 ASN 26 -14.902 0.250 1.622 171 2HD2 ASN 26 2HD2 ASN 26 -14.915 -0.457 0.038 172 H THR 27 H THR 27 -10.043 1.047 3.567 173 HA THR 27 HA THR 27 -11.046 2.245 6.009 174 HB THR 27 HB THR 27 -8.976 1.415 7.018 175 HG1 THR 27 HG1 THR 27 -7.436 0.486 5.822 176 1HG2 THR 27 1HG2 THR 27 -9.522 -0.970 6.855 177 2HG2 THR 27 2HG2 THR 27 -10.510 -0.637 5.433 178 3HG2 THR 27 3HG2 THR 27 -10.976 0.021 7.001 179 H ARG 28 H ARG 28 -9.060 3.084 3.382 180 HA ARG 28 HA ARG 28 -7.658 4.770 2.878 181 1HB ARG 28 2HB ARG 28 -9.258 6.161 5.034 182 2HB ARG 28 1HB ARG 28 -8.053 6.975 4.040 183 1HG ARG 28 2HG ARG 28 -9.375 6.107 2.036 184 2HG ARG 28 1HG ARG 28 -10.661 5.765 3.192 185 1HD ARG 28 2HD ARG 28 -9.370 8.463 2.869 186 2HD ARG 28 1HD ARG 28 -10.827 7.969 2.013 187 HE ARG 28 HE ARG 28 -11.274 7.554 4.727 188 1HH1 ARG 28 1HH1 ARG 28 -10.589 10.228 2.570 189 2HH1 ARG 28 2HH1 ARG 28 -11.579 11.361 3.450 190 1HH2 ARG 28 1HH2 ARG 28 -12.561 9.052 5.917 191 2HH2 ARG 28 2HH2 ARG 28 -12.662 10.704 5.377 192 H ILE 29 H ILE 29 -6.031 3.269 3.732 193 HA ILE 29 HA ILE 29 -4.380 4.644 5.683 194 HB ILE 29 HB ILE 29 -5.840 2.981 6.961 195 1HG1 ILE 29 2HG1 ILE 29 -2.845 2.536 7.067 196 2HG1 ILE 29 1HG1 ILE 29 -3.690 3.880 7.827 197 1HG2 ILE 29 1HG2 ILE 29 -5.342 0.646 6.822 198 2HG2 ILE 29 2HG2 ILE 29 -4.022 0.934 5.690 199 3HG2 ILE 29 3HG2 ILE 29 -5.696 1.214 5.189 200 1HD1 ILE 29 1HD1 ILE 29 -4.008 0.961 8.500 201 2HD1 ILE 29 2HD1 ILE 29 -4.904 2.285 9.246 202 3HD1 ILE 29 3HD1 ILE 29 -3.156 2.176 9.454 203 H THR 30 H THR 30 -2.206 4.133 5.534 204 HA THR 30 HA THR 30 -1.413 2.458 3.249 205 HB THR 30 HB THR 30 0.792 3.795 3.579 206 HG1 THR 30 HG1 THR 30 0.484 5.807 4.622 207 1HG2 THR 30 1HG2 THR 30 -1.704 5.196 2.607 208 2HG2 THR 30 2HG2 THR 30 -0.705 4.094 1.661 209 3HG2 THR 30 3HG2 THR 30 -0.048 5.641 2.195 210 H GLN 31 H GLN 31 -0.839 0.451 3.968 211 HA GLN 31 HA GLN 31 0.443 0.294 6.621 212 1HB GLN 31 2HB GLN 31 -1.218 -1.827 5.246 213 2HB GLN 31 1HB GLN 31 -0.529 -1.922 6.854 214 1HG GLN 31 2HG GLN 31 -1.922 0.056 7.478 215 2HG GLN 31 1HG GLN 31 -2.724 -0.113 5.919 216 1HE2 GLN 31 1HE2 GLN 31 -1.632 -2.720 8.053 217 2HE2 GLN 31 2HE2 GLN 31 -3.214 -3.348 8.358 218 H TRP 32 H TRP 32 2.137 -1.152 6.947 219 HA TRP 32 HA TRP 32 3.681 -1.822 4.557 220 1HB TRP 32 2HB TRP 32 4.435 -2.091 7.481 221 2HB TRP 32 1HB TRP 32 5.522 -2.245 6.110 222 HD1 TRP 32 HD1 TRP 32 4.783 0.092 8.711 223 HE1 TRP 32 HE1 TRP 32 5.441 2.494 8.083 224 HE3 TRP 32 HE3 TRP 32 5.282 -0.496 3.649 225 HZ2 TRP 32 HZ2 TRP 32 6.082 3.949 5.764 226 HZ3 TRP 32 HZ3 TRP 32 5.919 1.463 2.305 227 HH2 TRP 32 HH2 TRP 32 6.310 3.638 3.343 228 H GLU 33 H GLU 33 1.234 -3.323 5.538 229 HA GLU 33 HA GLU 33 2.485 -5.867 6.321 230 1HB GLU 33 2HB GLU 33 -0.220 -4.822 7.162 231 2HB GLU 33 1HB GLU 33 0.560 -6.294 7.727 232 1HG GLU 33 2HG GLU 33 2.030 -5.163 9.072 233 2HG GLU 33 1HG GLU 33 1.945 -3.687 8.111 234 H ASP 34 H ASP 34 1.688 -7.740 5.482 235 HA ASP 34 HA ASP 34 -0.310 -7.545 3.338 236 1HB ASP 34 2HB ASP 34 1.856 -8.577 2.731 237 2HB ASP 34 1HB ASP 34 1.649 -9.763 4.012 238 HA PRO 35 HA PRO 35 -2.994 -8.874 6.768 239 1HB PRO 35 2HB PRO 35 -5.084 -9.079 4.817 240 2HB PRO 35 1HB PRO 35 -4.889 -7.891 6.102 241 1HG PRO 35 2HG PRO 35 -4.341 -7.627 3.261 242 2HG PRO 35 1HG PRO 35 -4.448 -6.375 4.500 243 1HD PRO 35 2HD PRO 35 -2.126 -7.162 3.258 244 2HD PRO 35 1HD PRO 35 -2.206 -6.346 4.827 245 1H GLU 101 1H GLU 101 13.106 2.004 11.589 246 2H GLU 101 2H GLU 101 11.735 1.095 12.016 247 3H GLU 101 3H GLU 101 13.083 1.125 13.039 248 HA GLU 101 HA GLU 101 11.108 2.525 13.700 249 1HB GLU 101 2HB GLU 101 12.561 4.335 14.525 250 2HB GLU 101 1HB GLU 101 13.283 2.751 14.760 251 1HG GLU 101 2HG GLU 101 14.761 3.093 12.892 252 2HG GLU 101 1HG GLU 101 13.968 4.620 12.501 253 H GLU 102 H GLU 102 11.049 2.513 10.730 254 HA GLU 102 HA GLU 102 11.400 5.269 9.917 255 1HB GLU 102 2HB GLU 102 10.274 2.949 8.324 256 2HB GLU 102 1HB GLU 102 10.881 4.466 7.684 257 1HG GLU 102 2HG GLU 102 12.497 2.741 7.280 258 2HG GLU 102 1HG GLU 102 13.144 3.859 8.478 259 HA PRO 103 HA PRO 103 7.071 6.325 10.336 260 1HB PRO 103 2HB PRO 103 7.392 8.439 8.390 261 2HB PRO 103 1HB PRO 103 7.244 8.571 10.143 262 1HG PRO 103 2HG PRO 103 9.529 9.159 8.763 263 2HG PRO 103 1HG PRO 103 9.510 8.630 10.454 264 1HD PRO 103 2HD PRO 103 10.079 7.047 7.974 265 2HD PRO 103 1HD PRO 103 10.887 6.992 9.556 266 HA PRO 104 HA PRO 104 5.043 4.942 6.525 267 1HB PRO 104 2HB PRO 104 2.520 5.736 7.650 268 2HB PRO 104 1HB PRO 104 3.145 4.103 7.422 269 1HG PRO 104 2HG PRO 104 2.745 5.331 9.870 270 2HG PRO 104 1HG PRO 104 3.804 3.943 9.585 271 1HD PRO 104 2HD PRO 104 4.496 6.818 9.936 272 2HD PRO 104 1HD PRO 104 5.405 5.362 10.399 273 HA PRO 105 HA PRO 105 4.128 8.966 4.689 274 1HB PRO 105 2HB PRO 105 3.156 8.126 2.328 275 2HB PRO 105 1HB PRO 105 4.881 8.045 2.706 276 1HG PRO 105 2HG PRO 105 2.826 5.873 2.753 277 2HG PRO 105 1HG PRO 105 4.506 5.812 2.196 278 1HD PRO 105 2HD PRO 105 3.648 4.909 4.654 279 2HD PRO 105 1HD PRO 105 5.311 5.420 4.303 280 HA PRO 106 HA PRO 106 -0.157 9.298 5.710 281 1HB PRO 106 2HB PRO 106 -0.705 11.751 4.757 282 2HB PRO 106 1HB PRO 106 0.350 11.502 6.153 283 1HG PRO 106 2HG PRO 106 1.074 12.066 3.306 284 2HG PRO 106 1HG PRO 106 1.793 12.708 4.795 285 1HD PRO 106 2HD PRO 106 2.874 10.656 3.322 286 2HD PRO 106 1HD PRO 106 3.155 10.889 5.058 287 H TYR 107 H TYR 107 -2.225 9.141 4.856 288 HA TYR 107 HA TYR 107 -2.302 8.110 2.170 289 1HB TYR 107 2HB TYR 107 -3.543 7.001 3.966 290 2HB TYR 107 1HB TYR 107 -4.507 8.445 4.220 291 HD1 TYR 107 HD2 TYR 107 -3.837 5.647 1.947 292 HD2 TYR 107 HD1 TYR 107 -6.350 8.969 2.770 293 HE1 TYR 107 HE2 TYR 107 -5.473 4.815 0.297 294 HE2 TYR 107 HE1 TYR 107 -7.981 8.149 1.129 295 HH TYR 107 HH TYR 107 -7.797 5.011 -0.223 296 H GLU 108 H GLU 108 -3.554 8.880 0.465 297 HA GLU 108 HA GLU 108 -3.277 11.682 0.160 298 1HB GLU 108 2HB GLU 108 -4.464 9.590 -1.656 299 2HB GLU 108 1HB GLU 108 -4.170 11.261 -2.125 300 1HG GLU 108 2HG GLU 108 -1.787 10.968 -1.760 301 2HG GLU 108 1HG GLU 108 -2.058 9.315 -1.212 302 H ASP 109 H ASP 109 -6.239 9.882 -0.718 303 HA ASP 109 HA ASP 109 -7.764 12.189 0.298 304 1HB ASP 109 2HB ASP 109 -7.532 12.348 -2.148 305 2HB ASP 109 1HB ASP 109 -8.223 10.737 -2.318 Start of MODEL 4 1 HA PRO 5 HA PRO 5 -0.139 -10.670 -3.637 2 1HB PRO 5 2HB PRO 5 -1.856 -12.919 -3.036 3 2HB PRO 5 1HB PRO 5 -1.011 -12.557 -4.542 4 1HG PRO 5 2HG PRO 5 -0.388 -14.671 -2.921 5 2HG PRO 5 1HG PRO 5 0.772 -13.881 -4.004 6 1HD PRO 5 2HD PRO 5 0.403 -13.553 -1.053 7 2HD PRO 5 1HD PRO 5 1.904 -13.614 -2.003 8 H LEU 6 H LEU 6 -1.620 -9.171 -3.031 9 HA LEU 6 HA LEU 6 -2.642 -9.335 -0.325 10 1HB LEU 6 2HB LEU 6 -3.546 -7.003 -0.796 11 2HB LEU 6 1HB LEU 6 -1.818 -7.186 -0.674 12 HG LEU 6 HG LEU 6 -2.553 -5.557 -2.401 13 1HD1 LEU 6 1HD1 LEU 6 -0.372 -6.608 -2.572 14 2HD1 LEU 6 2HD1 LEU 6 -1.063 -6.322 -4.169 15 3HD1 LEU 6 3HD1 LEU 6 -1.066 -7.950 -3.489 16 1HD2 LEU 6 1HD2 LEU 6 -4.583 -6.653 -3.165 17 2HD2 LEU 6 2HD2 LEU 6 -3.638 -7.978 -3.850 18 3HD2 LEU 6 3HD2 LEU 6 -3.487 -6.348 -4.511 19 HA PRO 7 HA PRO 7 -6.785 -10.220 -1.760 20 1HB PRO 7 2HB PRO 7 -8.028 -9.833 0.657 21 2HB PRO 7 1HB PRO 7 -7.130 -11.300 0.257 22 1HG PRO 7 2HG PRO 7 -6.461 -9.206 2.160 23 2HG PRO 7 1HG PRO 7 -5.694 -10.785 1.926 24 1HD PRO 7 2HD PRO 7 -4.838 -8.159 0.995 25 2HD PRO 7 1HD PRO 7 -3.935 -9.686 1.001 26 HA PRO 8 HA PRO 8 -6.806 -5.956 -2.273 27 1HB PRO 8 2HB PRO 8 -8.010 -5.877 -4.749 28 2HB PRO 8 1HB PRO 8 -6.329 -6.304 -4.442 29 1HG PRO 8 2HG PRO 8 -8.466 -7.997 -5.361 30 2HG PRO 8 1HG PRO 8 -6.761 -8.410 -5.129 31 1HD PRO 8 2HD PRO 8 -9.064 -8.964 -3.397 32 2HD PRO 8 1HD PRO 8 -7.450 -9.703 -3.386 33 H GLY 9 H GLY 9 -8.613 -5.727 -0.503 34 1HA GLY 9 2HA GLY 9 -10.213 -3.645 -1.783 35 2HA GLY 9 1HA GLY 9 -9.878 -3.804 -0.046 36 H TRP 10 H TRP 10 -7.163 -4.574 -0.912 37 HA TRP 10 HA TRP 10 -5.858 -2.025 -0.561 38 1HB TRP 10 2HB TRP 10 -4.744 -4.845 -0.715 39 2HB TRP 10 1HB TRP 10 -3.907 -3.424 -0.100 40 HD1 TRP 10 HD1 TRP 10 -6.522 -6.012 0.870 41 HE1 TRP 10 HE1 TRP 10 -6.967 -5.852 3.393 42 HE3 TRP 10 HE3 TRP 10 -3.886 -1.769 1.889 43 HZ2 TRP 10 HZ2 TRP 10 -6.290 -4.184 5.523 44 HZ3 TRP 10 HZ3 TRP 10 -3.843 -0.964 4.203 45 HH2 TRP 10 HH2 TRP 10 -5.018 -2.156 5.986 46 H GLU 11 H GLU 11 -4.154 -1.324 -1.939 47 HA GLU 11 HA GLU 11 -4.024 -2.629 -4.559 48 1HB GLU 11 2HB GLU 11 -3.953 -0.416 -5.627 49 2HB GLU 11 1HB GLU 11 -5.470 -0.641 -4.756 50 1HG GLU 11 2HG GLU 11 -4.015 0.444 -2.818 51 2HG GLU 11 1HG GLU 11 -3.218 1.177 -4.211 52 H LYS 12 H LYS 12 -1.987 -2.391 -5.574 53 HA LYS 12 HA LYS 12 0.149 -1.961 -3.681 54 1HB LYS 12 2HB LYS 12 0.026 -4.024 -5.053 55 2HB LYS 12 1HB LYS 12 0.159 -3.051 -6.511 56 1HG LYS 12 2HG LYS 12 2.216 -2.819 -4.412 57 2HG LYS 12 1HG LYS 12 2.258 -4.217 -5.486 58 1HD LYS 12 2HD LYS 12 2.264 -1.314 -6.347 59 2HD LYS 12 1HD LYS 12 3.692 -2.362 -6.288 60 1HE LYS 12 2HE LYS 12 2.667 -3.860 -7.935 61 2HE LYS 12 1HE LYS 12 1.235 -2.835 -7.983 62 1HZ LYS 12 1HZ LYS 12 2.593 -1.034 -8.840 63 2HZ LYS 12 2HZ LYS 12 2.684 -2.393 -9.853 64 3HZ LYS 12 3HZ LYS 12 3.964 -2.024 -8.811 65 H ARG 13 H ARG 13 0.848 0.096 -3.531 66 HA ARG 13 HA ARG 13 1.422 1.514 -6.037 67 1HB ARG 13 2HB ARG 13 0.250 2.747 -3.550 68 2HB ARG 13 1HB ARG 13 0.906 3.669 -4.891 69 1HG ARG 13 2HG ARG 13 -0.779 2.723 -6.376 70 2HG ARG 13 1HG ARG 13 -1.438 1.786 -5.035 71 1HD ARG 13 2HD ARG 13 -2.679 3.896 -5.551 72 2HD ARG 13 1HD ARG 13 -2.115 3.757 -3.887 73 HE ARG 13 HE ARG 13 -0.116 5.129 -5.092 74 1HH1 ARG 13 1HH1 ARG 13 -3.586 5.605 -4.954 75 2HH1 ARG 13 2HH1 ARG 13 -3.488 7.344 -5.074 76 1HH2 ARG 13 1HH2 ARG 13 0.037 7.384 -5.221 77 2HH2 ARG 13 2HH2 ARG 13 -1.405 8.356 -5.222 78 H THR 14 H THR 14 3.312 2.485 -6.169 79 HA THR 14 HA THR 14 5.218 2.201 -3.992 80 HB THR 14 HB THR 14 6.516 3.474 -6.111 81 HG1 THR 14 HG1 THR 14 5.831 2.426 -7.965 82 1HG2 THR 14 1HG2 THR 14 6.342 0.506 -5.555 83 2HG2 THR 14 2HG2 THR 14 7.430 1.648 -4.759 84 3HG2 THR 14 3HG2 THR 14 7.610 1.323 -6.479 85 H ASP 15 H ASP 15 6.307 3.952 -3.063 86 HA ASP 15 HA ASP 15 5.211 6.599 -3.605 87 1HB ASP 15 2HB ASP 15 6.641 7.428 -1.790 88 2HB ASP 15 1HB ASP 15 5.639 6.101 -1.231 89 H SER 16 H SER 16 6.938 8.336 -4.094 90 HA SER 16 HA SER 16 6.849 8.037 -6.690 91 1HB SER 16 2HB SER 16 9.196 9.441 -5.416 92 2HB SER 16 1HB SER 16 8.457 9.802 -6.975 93 HG SER 16 HG SER 16 6.456 10.141 -5.637 94 H ASN 17 H ASN 17 9.963 7.165 -5.039 95 HA ASN 17 HA ASN 17 10.797 6.092 -7.626 96 1HB ASN 17 2HB ASN 17 12.393 7.496 -6.371 97 2HB ASN 17 1HB ASN 17 12.395 6.305 -5.076 98 1HD2 ASN 17 1HD2 ASN 17 12.291 5.520 -8.501 99 2HD2 ASN 17 2HD2 ASN 17 13.854 4.785 -8.566 100 H GLY 18 H GLY 18 11.338 4.847 -4.343 101 1HA GLY 18 2HA GLY 18 11.620 2.226 -5.563 102 2HA GLY 18 1HA GLY 18 12.232 2.708 -4.001 103 H ARG 19 H ARG 19 9.664 3.575 -2.882 104 HA ARG 19 HA ARG 19 9.508 0.817 -1.932 105 1HB ARG 19 2HB ARG 19 10.148 2.463 -0.315 106 2HB ARG 19 1HB ARG 19 8.695 3.404 -0.627 107 1HG ARG 19 2HG ARG 19 7.499 1.158 0.059 108 2HG ARG 19 1HG ARG 19 9.028 0.864 0.889 109 1HD ARG 19 2HD ARG 19 7.499 3.424 1.222 110 2HD ARG 19 1HD ARG 19 7.164 2.000 2.205 111 HE ARG 19 HE ARG 19 9.384 2.172 3.112 112 1HH1 ARG 19 1HH1 ARG 19 8.372 4.921 1.166 113 2HH1 ARG 19 2HH1 ARG 19 9.418 6.030 2.010 114 1HH2 ARG 19 1HH2 ARG 19 10.734 3.630 4.192 115 2HH2 ARG 19 2HH2 ARG 19 10.772 5.302 3.705 116 H VAL 20 H VAL 20 7.854 -0.448 -2.081 117 HA VAL 20 HA VAL 20 5.275 0.636 -2.912 118 HB VAL 20 HB VAL 20 6.010 -1.295 -4.178 119 1HG1 VAL 20 1HG1 VAL 20 6.290 -3.504 -3.140 120 2HG1 VAL 20 2HG1 VAL 20 6.102 -2.768 -1.548 121 3HG1 VAL 20 3HG1 VAL 20 7.478 -2.335 -2.559 122 1HG2 VAL 20 1HG2 VAL 20 3.614 -1.058 -3.814 123 2HG2 VAL 20 2HG2 VAL 20 3.725 -1.985 -2.320 124 3HG2 VAL 20 3HG2 VAL 20 4.058 -2.765 -3.868 125 H TYR 21 H TYR 21 3.528 0.654 -1.675 126 HA TYR 21 HA TYR 21 3.578 -0.711 0.889 127 1HB TYR 21 2HB TYR 21 2.486 1.282 1.935 128 2HB TYR 21 1HB TYR 21 4.154 1.557 1.447 129 HD1 TYR 21 HD1 TYR 21 0.640 2.367 0.717 130 HD2 TYR 21 HD2 TYR 21 4.702 3.078 -0.321 131 HE1 TYR 21 HE1 TYR 21 -0.043 4.341 -0.589 132 HE2 TYR 21 HE2 TYR 21 4.040 5.048 -1.626 133 HH TYR 21 HH TYR 21 1.023 6.497 -1.385 134 H PHE 22 H PHE 22 1.491 -1.268 1.703 135 HA PHE 22 HA PHE 22 -0.353 -1.725 -0.507 136 1HB PHE 22 2HB PHE 22 -0.196 -2.854 2.299 137 2HB PHE 22 1HB PHE 22 -1.554 -3.171 1.227 138 HD1 PHE 22 HD1 PHE 22 1.712 -2.880 -0.305 139 HD2 PHE 22 HD2 PHE 22 -1.045 -5.570 1.507 140 HE1 PHE 22 HE1 PHE 22 2.938 -4.782 -1.272 141 HE2 PHE 22 HE2 PHE 22 0.174 -7.475 0.545 142 HZ PHE 22 HZ PHE 22 2.172 -7.085 -0.846 143 H VAL 23 H VAL 23 -1.559 -0.066 -0.875 144 HA VAL 23 HA VAL 23 -2.600 1.554 1.327 145 HB VAL 23 HB VAL 23 -1.540 3.051 -0.060 146 1HG1 VAL 23 1HG1 VAL 23 -1.385 2.865 -2.494 147 2HG1 VAL 23 2HG1 VAL 23 -2.403 1.427 -2.456 148 3HG1 VAL 23 3HG1 VAL 23 -0.807 1.400 -1.704 149 1HG2 VAL 23 1HG2 VAL 23 -3.130 4.286 -1.374 150 2HG2 VAL 23 2HG2 VAL 23 -3.941 3.669 0.067 151 3HG2 VAL 23 3HG2 VAL 23 -4.193 2.881 -1.488 152 H ASN 24 H ASN 24 -4.812 2.081 1.423 153 HA ASN 24 HA ASN 24 -6.587 0.513 -0.315 154 1HB ASN 24 2HB ASN 24 -6.122 -0.736 1.815 155 2HB ASN 24 1HB ASN 24 -6.818 0.608 2.705 156 1HD2 ASN 24 1HD2 ASN 24 -7.554 -2.234 2.476 157 2HD2 ASN 24 2HD2 ASN 24 -9.222 -2.244 2.025 158 H HIS 25 H HIS 25 -7.738 2.063 -1.307 159 HA HIS 25 HA HIS 25 -8.235 4.659 -0.473 160 1HB HIS 25 2HB HIS 25 -9.760 2.825 -2.308 161 2HB HIS 25 1HB HIS 25 -10.356 4.443 -1.962 162 HD1 HIS 25 HD1 HIS 25 -8.857 6.444 -2.831 163 HD2 HIS 25 HD2 HIS 25 -7.739 2.673 -4.135 164 HE1 HIS 25 HE1 HIS 25 -7.267 6.836 -4.741 165 HE2 HIS 25 HE2 HIS 25 -6.437 4.529 -5.340 166 H ASN 26 H ASN 26 -10.131 1.752 0.170 167 HA ASN 26 HA ASN 26 -12.487 3.001 1.045 168 1HB ASN 26 2HB ASN 26 -11.400 0.293 1.859 169 2HB ASN 26 1HB ASN 26 -13.071 0.822 2.015 170 1HD2 ASN 26 1HD2 ASN 26 -10.603 -0.316 -0.102 171 2HD2 ASN 26 2HD2 ASN 26 -11.612 -0.566 -1.488 172 H THR 27 H THR 27 -9.625 1.928 2.814 173 HA THR 27 HA THR 27 -10.732 2.841 5.343 174 HB THR 27 HB THR 27 -8.702 1.979 6.346 175 HG1 THR 27 HG1 THR 27 -7.900 1.872 3.685 176 1HG2 THR 27 1HG2 THR 27 -9.999 0.070 4.402 177 2HG2 THR 27 2HG2 THR 27 -10.566 0.453 6.028 178 3HG2 THR 27 3HG2 THR 27 -9.040 -0.403 5.805 179 H ARG 28 H ARG 28 -8.803 4.061 2.822 180 HA ARG 28 HA ARG 28 -7.418 5.833 2.537 181 1HB ARG 28 2HB ARG 28 -8.863 6.838 4.997 182 2HB ARG 28 1HB ARG 28 -7.732 7.806 4.061 183 1HG ARG 28 2HG ARG 28 -9.213 7.399 2.066 184 2HG ARG 28 1HG ARG 28 -10.388 6.718 3.193 185 1HD ARG 28 2HD ARG 28 -10.880 9.061 2.738 186 2HD ARG 28 1HD ARG 28 -10.435 8.824 4.426 187 HE ARG 28 HE ARG 28 -8.102 9.554 3.523 188 1HH1 ARG 28 1HH1 ARG 28 -11.212 10.869 2.590 189 2HH1 ARG 28 2HH1 ARG 28 -10.567 12.425 2.152 190 1HH2 ARG 28 1HH2 ARG 28 -7.250 11.594 2.985 191 2HH2 ARG 28 2HH2 ARG 28 -8.314 12.840 2.389 192 H ILE 29 H ILE 29 -6.453 3.579 3.932 193 HA ILE 29 HA ILE 29 -4.444 4.818 5.702 194 HB ILE 29 HB ILE 29 -5.797 2.131 6.018 195 1HG1 ILE 29 2HG1 ILE 29 -5.638 4.525 7.863 196 2HG1 ILE 29 1HG1 ILE 29 -7.032 4.080 6.882 197 1HG2 ILE 29 1HG2 ILE 29 -3.446 1.801 6.490 198 2HG2 ILE 29 2HG2 ILE 29 -4.358 1.795 7.998 199 3HG2 ILE 29 3HG2 ILE 29 -3.433 3.225 7.542 200 1HD1 ILE 29 1HD1 ILE 29 -7.207 1.972 8.132 201 2HD1 ILE 29 2HD1 ILE 29 -7.373 3.394 9.161 202 3HD1 ILE 29 3HD1 ILE 29 -5.862 2.484 9.151 203 H THR 30 H THR 30 -2.353 4.135 5.501 204 HA THR 30 HA THR 30 -1.729 2.348 3.248 205 HB THR 30 HB THR 30 0.565 3.471 3.430 206 HG1 THR 30 HG1 THR 30 0.387 5.620 4.438 207 1HG2 THR 30 1HG2 THR 30 -0.156 5.453 2.167 208 2HG2 THR 30 2HG2 THR 30 -1.819 5.184 2.696 209 3HG2 THR 30 3HG2 THR 30 -1.027 4.010 1.647 210 H GLN 31 H GLN 31 -1.128 0.358 3.874 211 HA GLN 31 HA GLN 31 0.107 0.070 6.534 212 1HB GLN 31 2HB GLN 31 -1.769 -1.813 5.104 213 2HB GLN 31 1HB GLN 31 -0.967 -2.155 6.627 214 1HG GLN 31 2HG GLN 31 -2.771 0.204 6.271 215 2HG GLN 31 1HG GLN 31 -3.371 -1.384 6.742 216 1HE2 GLN 31 1HE2 GLN 31 -4.092 -0.669 8.721 217 2HE2 GLN 31 2HE2 GLN 31 -3.016 -0.253 10.016 218 H TRP 32 H TRP 32 1.761 -1.468 6.784 219 HA TRP 32 HA TRP 32 3.238 -2.159 4.401 220 1HB TRP 32 2HB TRP 32 3.697 -2.949 7.286 221 2HB TRP 32 1HB TRP 32 4.788 -3.320 5.965 222 HD1 TRP 32 HD1 TRP 32 5.192 -1.432 8.712 223 HE1 TRP 32 HE1 TRP 32 6.328 0.854 8.359 224 HE3 TRP 32 HE3 TRP 32 4.407 -0.913 3.687 225 HZ2 TRP 32 HZ2 TRP 32 6.820 2.629 6.231 226 HZ3 TRP 32 HZ3 TRP 32 5.244 1.112 2.572 227 HH2 TRP 32 HH2 TRP 32 6.425 2.848 3.821 228 H GLU 33 H GLU 33 1.128 -3.750 6.690 229 HA GLU 33 HA GLU 33 2.002 -6.384 5.787 230 1HB GLU 33 2HB GLU 33 0.171 -5.742 8.093 231 2HB GLU 33 1HB GLU 33 1.068 -7.230 7.813 232 1HG GLU 33 2HG GLU 33 3.163 -6.048 8.159 233 2HG GLU 33 1HG GLU 33 2.287 -4.541 8.401 234 H ASP 34 H ASP 34 0.748 -7.786 4.742 235 HA ASP 34 HA ASP 34 -1.906 -6.962 3.900 236 1HB ASP 34 2HB ASP 34 -1.775 -9.004 2.451 237 2HB ASP 34 1HB ASP 34 -0.487 -7.843 2.155 238 HA PRO 35 HA PRO 35 -3.826 -8.977 7.431 239 1HB PRO 35 2HB PRO 35 -6.141 -8.985 5.635 240 2HB PRO 35 1HB PRO 35 -5.939 -8.211 7.204 241 1HG PRO 35 2HG PRO 35 -5.809 -6.994 4.631 242 2HG PRO 35 1HG PRO 35 -5.555 -6.245 6.206 243 1HD PRO 35 2HD PRO 35 -3.624 -6.660 4.225 244 2HD PRO 35 1HD PRO 35 -3.322 -6.198 5.908 245 1H GLU 101 1H GLU 101 10.187 -2.435 11.616 246 2H GLU 101 2H GLU 101 10.128 -1.502 10.200 247 3H GLU 101 3H GLU 101 8.889 -1.379 11.352 248 HA GLU 101 HA GLU 101 10.321 -0.418 12.937 249 1HB GLU 101 2HB GLU 101 12.426 -1.183 10.974 250 2HB GLU 101 1HB GLU 101 12.682 0.257 11.948 251 1HG GLU 101 2HG GLU 101 13.725 -1.561 13.055 252 2HG GLU 101 1HG GLU 101 12.294 -1.119 13.982 253 H GLU 102 H GLU 102 10.290 0.206 9.432 254 HA GLU 102 HA GLU 102 10.551 3.046 9.935 255 1HB GLU 102 2HB GLU 102 10.416 3.272 7.480 256 2HB GLU 102 1HB GLU 102 11.661 2.137 7.980 257 1HG GLU 102 2HG GLU 102 10.026 0.296 7.522 258 2HG GLU 102 1HG GLU 102 8.967 1.514 6.812 259 HA PRO 103 HA PRO 103 6.204 3.890 10.034 260 1HB PRO 103 2HB PRO 103 6.229 6.512 9.469 261 2HB PRO 103 1HB PRO 103 6.871 5.883 10.991 262 1HG PRO 103 2HG PRO 103 8.339 6.711 8.517 263 2HG PRO 103 1HG PRO 103 8.735 7.037 10.211 264 1HD PRO 103 2HD PRO 103 9.904 5.059 8.737 265 2HD PRO 103 1HD PRO 103 9.728 4.999 10.501 266 HA PRO 104 HA PRO 104 4.817 3.857 5.788 267 1HB PRO 104 2HB PRO 104 2.122 4.367 6.674 268 2HB PRO 104 1HB PRO 104 2.812 2.852 6.099 269 1HG PRO 104 2HG PRO 104 2.010 3.305 8.679 270 2HG PRO 104 1HG PRO 104 3.222 2.101 8.209 271 1HD PRO 104 2HD PRO 104 3.611 4.835 9.363 272 2HD PRO 104 1HD PRO 104 4.518 3.339 9.676 273 HA PRO 105 HA PRO 105 4.321 8.194 4.820 274 1HB PRO 105 2HB PRO 105 3.433 7.432 2.163 275 2HB PRO 105 1HB PRO 105 4.987 8.115 2.647 276 1HG PRO 105 2HG PRO 105 4.699 5.564 1.733 277 2HG PRO 105 1HG PRO 105 5.972 6.062 2.860 278 1HD PRO 105 2HD PRO 105 3.383 4.667 3.421 279 2HD PRO 105 1HD PRO 105 4.999 4.369 4.103 280 HA PRO 106 HA PRO 106 0.033 8.719 5.434 281 1HB PRO 106 2HB PRO 106 -0.276 11.353 4.904 282 2HB PRO 106 1HB PRO 106 0.618 10.768 6.311 283 1HG PRO 106 2HG PRO 106 1.640 11.793 3.703 284 2HG PRO 106 1HG PRO 106 2.266 12.063 5.337 285 1HD PRO 106 2HD PRO 106 3.318 10.258 3.554 286 2HD PRO 106 1HD PRO 106 3.473 10.127 5.317 287 H TYR 107 H TYR 107 -1.980 9.013 4.456 288 HA TYR 107 HA TYR 107 -1.866 8.019 1.769 289 1HB TYR 107 2HB TYR 107 -3.297 6.863 3.277 290 2HB TYR 107 1HB TYR 107 -4.104 8.348 3.761 291 HD1 TYR 107 HD2 TYR 107 -3.690 5.955 0.968 292 HD2 TYR 107 HD1 TYR 107 -5.974 9.164 2.569 293 HE1 TYR 107 HE2 TYR 107 -5.426 5.559 -0.732 294 HE2 TYR 107 HE1 TYR 107 -7.714 8.779 0.877 295 HH TYR 107 HH TYR 107 -8.050 7.775 -1.227 296 H GLU 108 H GLU 108 -1.890 9.260 0.067 297 HA GLU 108 HA GLU 108 -3.974 11.322 -0.064 298 1HB GLU 108 2HB GLU 108 -2.620 12.531 -1.739 299 2HB GLU 108 1HB GLU 108 -1.827 12.474 -0.172 300 1HG GLU 108 2HG GLU 108 -0.282 10.836 -0.921 301 2HG GLU 108 1HG GLU 108 -1.184 10.575 -2.412 302 H ASP 109 H ASP 109 -4.825 11.570 -2.312 303 HA ASP 109 HA ASP 109 -5.444 8.952 -3.317 304 1HB ASP 109 2HB ASP 109 -7.037 10.082 -4.761 305 2HB ASP 109 1HB ASP 109 -7.166 10.733 -3.132 Start of MODEL 5 1 HA PRO 5 HA PRO 5 0.557 -10.333 -3.290 2 1HB PRO 5 2HB PRO 5 -1.022 -12.664 -2.872 3 2HB PRO 5 1HB PRO 5 0.133 -12.376 -4.172 4 1HG PRO 5 2HG PRO 5 0.413 -14.264 -2.143 5 2HG PRO 5 1HG PRO 5 1.713 -13.677 -3.192 6 1HD PRO 5 2HD PRO 5 1.037 -12.902 -0.393 7 2HD PRO 5 1HD PRO 5 2.623 -13.005 -1.186 8 H LEU 6 H LEU 6 -1.258 -9.118 -3.032 9 HA LEU 6 HA LEU 6 -2.438 -9.236 -0.372 10 1HB LEU 6 2HB LEU 6 -3.410 -6.977 -0.882 11 2HB LEU 6 1HB LEU 6 -1.674 -7.046 -0.748 12 HG LEU 6 HG LEU 6 -2.427 -5.472 -2.489 13 1HD1 LEU 6 1HD1 LEU 6 -0.251 -6.496 -2.740 14 2HD1 LEU 6 2HD1 LEU 6 -1.005 -6.255 -4.316 15 3HD1 LEU 6 3HD1 LEU 6 -0.964 -7.864 -3.595 16 1HD2 LEU 6 1HD2 LEU 6 -4.465 -6.541 -3.208 17 2HD2 LEU 6 2HD2 LEU 6 -3.559 -7.910 -3.853 18 3HD2 LEU 6 3HD2 LEU 6 -3.388 -6.314 -4.586 19 HA PRO 7 HA PRO 7 -6.490 -10.179 -2.093 20 1HB PRO 7 2HB PRO 7 -7.858 -9.951 0.239 21 2HB PRO 7 1HB PRO 7 -6.868 -11.366 -0.128 22 1HG PRO 7 2HG PRO 7 -6.374 -9.186 1.793 23 2HG PRO 7 1HG PRO 7 -5.698 -10.821 1.743 24 1HD PRO 7 2HD PRO 7 -4.487 -8.378 0.867 25 2HD PRO 7 1HD PRO 7 -3.801 -10.007 0.820 26 HA PRO 8 HA PRO 8 -6.551 -5.908 -2.419 27 1HB PRO 8 2HB PRO 8 -7.977 -5.697 -4.788 28 2HB PRO 8 1HB PRO 8 -6.268 -6.107 -4.636 29 1HG PRO 8 2HG PRO 8 -8.423 -7.787 -5.500 30 2HG PRO 8 1HG PRO 8 -6.707 -8.196 -5.360 31 1HD PRO 8 2HD PRO 8 -8.936 -8.816 -3.532 32 2HD PRO 8 1HD PRO 8 -7.336 -9.580 -3.663 33 H GLY 9 H GLY 9 -8.191 -5.775 -0.501 34 1HA GLY 9 2HA GLY 9 -9.833 -3.559 -1.460 35 2HA GLY 9 1HA GLY 9 -9.343 -3.867 0.218 36 H TRP 10 H TRP 10 -6.757 -4.620 -0.898 37 HA TRP 10 HA TRP 10 -5.298 -2.181 -0.538 38 1HB TRP 10 2HB TRP 10 -4.362 -5.015 -1.083 39 2HB TRP 10 1HB TRP 10 -3.397 -3.698 -0.424 40 HD1 TRP 10 HD1 TRP 10 -5.251 -6.636 0.652 41 HE1 TRP 10 HE1 TRP 10 -5.738 -6.565 3.179 42 HE3 TRP 10 HE3 TRP 10 -4.175 -1.759 1.493 43 HZ2 TRP 10 HZ2 TRP 10 -5.649 -4.654 5.267 44 HZ3 TRP 10 HZ3 TRP 10 -4.407 -0.878 3.737 45 HH2 TRP 10 HH2 TRP 10 -5.122 -2.292 5.609 46 H GLU 11 H GLU 11 -3.664 -1.480 -2.023 47 HA GLU 11 HA GLU 11 -3.825 -2.515 -4.717 48 1HB GLU 11 2HB GLU 11 -4.072 -0.189 -5.606 49 2HB GLU 11 1HB GLU 11 -5.489 -0.748 -4.734 50 1HG GLU 11 2HG GLU 11 -4.205 0.413 -2.728 51 2HG GLU 11 1HG GLU 11 -3.585 1.386 -4.067 52 H LYS 12 H LYS 12 -1.833 -2.464 -5.652 53 HA LYS 12 HA LYS 12 0.183 -2.123 -3.598 54 1HB LYS 12 2HB LYS 12 -0.184 -4.273 -4.803 55 2HB LYS 12 1HB LYS 12 0.257 -3.475 -6.307 56 1HG LYS 12 2HG LYS 12 2.199 -4.540 -5.702 57 2HG LYS 12 1HG LYS 12 2.415 -2.893 -5.092 58 1HD LYS 12 2HD LYS 12 2.349 -3.528 -2.929 59 2HD LYS 12 1HD LYS 12 1.076 -4.709 -3.228 60 1HE LYS 12 2HE LYS 12 3.099 -5.820 -2.484 61 2HE LYS 12 1HE LYS 12 2.709 -6.277 -4.139 62 1HZ LYS 12 1HZ LYS 12 4.796 -4.356 -3.275 63 2HZ LYS 12 2HZ LYS 12 4.381 -4.647 -4.891 64 3HZ LYS 12 3HZ LYS 12 5.043 -5.891 -3.944 65 H ARG 13 H ARG 13 0.734 0.063 -3.635 66 HA ARG 13 HA ARG 13 1.580 1.172 -6.243 67 1HB ARG 13 2HB ARG 13 0.363 2.697 -3.933 68 2HB ARG 13 1HB ARG 13 0.827 3.369 -5.489 69 1HG ARG 13 2HG ARG 13 -0.881 1.996 -6.584 70 2HG ARG 13 1HG ARG 13 -1.339 1.332 -5.017 71 1HD ARG 13 2HD ARG 13 -2.907 3.025 -5.463 72 2HD ARG 13 1HD ARG 13 -1.788 3.710 -4.288 73 HE ARG 13 HE ARG 13 -1.200 4.270 -7.079 74 1HH1 ARG 13 1HH1 ARG 13 -2.631 5.395 -4.075 75 2HH1 ARG 13 2HH1 ARG 13 -2.740 7.052 -4.595 76 1HH2 ARG 13 1HH2 ARG 13 -1.355 6.443 -7.759 77 2HH2 ARG 13 2HH2 ARG 13 -2.046 7.638 -6.690 78 H THR 14 H THR 14 3.497 2.155 -6.362 79 HA THR 14 HA THR 14 5.266 2.127 -4.063 80 HB THR 14 HB THR 14 6.672 3.275 -6.149 81 HG1 THR 14 HG1 THR 14 5.986 2.452 -8.003 82 1HG2 THR 14 1HG2 THR 14 6.453 0.366 -5.375 83 2HG2 THR 14 2HG2 THR 14 7.587 1.562 -4.741 84 3HG2 THR 14 3HG2 THR 14 7.711 1.038 -6.418 85 H ASP 15 H ASP 15 6.266 3.934 -3.219 86 HA ASP 15 HA ASP 15 5.161 6.527 -3.951 87 1HB ASP 15 2HB ASP 15 6.523 7.451 -2.104 88 2HB ASP 15 1HB ASP 15 5.431 6.191 -1.555 89 H SER 16 H SER 16 6.769 8.276 -4.446 90 HA SER 16 HA SER 16 7.143 7.923 -7.003 91 1HB SER 16 2HB SER 16 9.114 9.512 -5.363 92 2HB SER 16 1HB SER 16 8.655 9.800 -7.044 93 HG SER 16 HG SER 16 6.764 10.602 -6.414 94 H ASN 17 H ASN 17 9.923 7.189 -4.787 95 HA ASN 17 HA ASN 17 11.375 6.361 -7.186 96 1HB ASN 17 2HB ASN 17 12.421 6.331 -4.355 97 2HB ASN 17 1HB ASN 17 13.353 6.306 -5.847 98 1HD2 ASN 17 1HD2 ASN 17 11.656 8.243 -3.559 99 2HD2 ASN 17 2HD2 ASN 17 12.112 9.780 -4.203 100 H GLY 18 H GLY 18 11.390 4.939 -3.960 101 1HA GLY 18 2HA GLY 18 11.797 2.330 -5.174 102 2HA GLY 18 1HA GLY 18 12.189 2.771 -3.532 103 H ARG 19 H ARG 19 9.575 3.673 -2.739 104 HA ARG 19 HA ARG 19 9.385 0.935 -1.752 105 1HB ARG 19 2HB ARG 19 10.008 2.699 -0.245 106 2HB ARG 19 1HB ARG 19 8.544 3.590 -0.614 107 1HG ARG 19 2HG ARG 19 7.282 1.622 0.347 108 2HG ARG 19 1HG ARG 19 8.840 1.067 0.970 109 1HD ARG 19 2HD ARG 19 7.531 3.728 1.520 110 2HD ARG 19 1HD ARG 19 7.668 2.384 2.649 111 HE ARG 19 HE ARG 19 10.038 2.785 2.752 112 1HH1 ARG 19 1HH1 ARG 19 8.246 5.198 0.956 113 2HH1 ARG 19 2HH1 ARG 19 9.395 6.462 1.271 114 1HH2 ARG 19 1HH2 ARG 19 11.589 4.453 3.149 115 2HH2 ARG 19 2HH2 ARG 19 11.283 6.044 2.511 116 H VAL 20 H VAL 20 7.659 -0.319 -1.824 117 HA VAL 20 HA VAL 20 5.115 0.857 -2.689 118 HB VAL 20 HB VAL 20 5.896 -1.068 -4.025 119 1HG1 VAL 20 1HG1 VAL 20 5.567 -2.632 -1.465 120 2HG1 VAL 20 2HG1 VAL 20 7.086 -2.289 -2.291 121 3HG1 VAL 20 3HG1 VAL 20 5.881 -3.322 -3.058 122 1HG2 VAL 20 1HG2 VAL 20 3.505 -0.624 -3.908 123 2HG2 VAL 20 2HG2 VAL 20 3.367 -1.567 -2.426 124 3HG2 VAL 20 3HG2 VAL 20 3.783 -2.361 -3.948 125 H TYR 21 H TYR 21 3.270 0.507 -1.574 126 HA TYR 21 HA TYR 21 3.340 -0.849 0.973 127 1HB TYR 21 2HB TYR 21 2.268 1.111 2.101 128 2HB TYR 21 1HB TYR 21 3.945 1.379 1.650 129 HD1 TYR 21 HD1 TYR 21 0.450 2.234 0.903 130 HD2 TYR 21 HD2 TYR 21 4.534 3.055 0.006 131 HE1 TYR 21 HE1 TYR 21 -0.230 4.272 -0.293 132 HE2 TYR 21 HE2 TYR 21 3.862 5.097 -1.183 133 HH TYR 21 HH TYR 21 1.926 6.029 -2.280 134 H PHE 22 H PHE 22 1.158 -1.362 1.737 135 HA PHE 22 HA PHE 22 -0.533 -1.814 -0.598 136 1HB PHE 22 2HB PHE 22 -0.686 -2.896 2.232 137 2HB PHE 22 1HB PHE 22 -1.828 -3.299 0.959 138 HD1 PHE 22 HD1 PHE 22 1.629 -2.938 -0.055 139 HD2 PHE 22 HD2 PHE 22 -1.277 -5.667 1.449 140 HE1 PHE 22 HE1 PHE 22 3.060 -4.825 -0.698 141 HE2 PHE 22 HE2 PHE 22 0.157 -7.551 0.796 142 HZ PHE 22 HZ PHE 22 2.328 -7.132 -0.271 143 H VAL 23 H VAL 23 -1.787 -0.220 -1.047 144 HA VAL 23 HA VAL 23 -2.668 1.620 1.019 145 HB VAL 23 HB VAL 23 -3.456 2.029 -1.807 146 1HG1 VAL 23 1HG1 VAL 23 -3.961 3.676 -0.096 147 2HG1 VAL 23 2HG1 VAL 23 -2.875 4.335 -1.320 148 3HG1 VAL 23 3HG1 VAL 23 -2.239 3.847 0.250 149 1HG2 VAL 23 1HG2 VAL 23 -1.224 1.117 -2.114 150 2HG2 VAL 23 2HG2 VAL 23 -0.585 2.263 -0.935 151 3HG2 VAL 23 3HG2 VAL 23 -1.242 2.847 -2.464 152 H ASN 24 H ASN 24 -4.795 1.969 1.535 153 HA ASN 24 HA ASN 24 -6.762 0.311 0.105 154 1HB ASN 24 2HB ASN 24 -6.217 -0.462 2.476 155 2HB ASN 24 1HB ASN 24 -6.961 1.035 3.032 156 1HD2 ASN 24 1HD2 ASN 24 -7.476 -2.105 1.758 157 2HD2 ASN 24 2HD2 ASN 24 -9.209 -2.102 1.864 158 H HIS 25 H HIS 25 -7.447 1.946 -1.244 159 HA HIS 25 HA HIS 25 -7.892 4.609 -0.530 160 1HB HIS 25 2HB HIS 25 -8.835 2.854 -2.745 161 2HB HIS 25 1HB HIS 25 -9.616 4.416 -2.533 162 HD1 HIS 25 HD1 HIS 25 -8.642 5.351 -4.710 163 HD2 HIS 25 HD2 HIS 25 -5.747 4.073 -2.022 164 HE1 HIS 25 HE1 HIS 25 -6.483 6.342 -5.521 165 HE2 HIS 25 HE2 HIS 25 -4.840 5.840 -3.687 166 H ASN 26 H ASN 26 -9.837 1.847 0.132 167 HA ASN 26 HA ASN 26 -12.345 3.173 0.377 168 1HB ASN 26 2HB ASN 26 -11.503 0.598 1.729 169 2HB ASN 26 1HB ASN 26 -13.147 1.135 1.397 170 1HD2 ASN 26 1HD2 ASN 26 -10.314 -0.360 0.124 171 2HD2 ASN 26 2HD2 ASN 26 -10.975 -0.778 -1.416 172 H THR 27 H THR 27 -10.051 1.940 2.796 173 HA THR 27 HA THR 27 -11.409 3.320 4.938 174 HB THR 27 HB THR 27 -9.673 2.362 6.366 175 HG1 THR 27 HG1 THR 27 -8.764 0.781 4.222 176 1HG2 THR 27 1HG2 THR 27 -11.015 0.404 4.506 177 2HG2 THR 27 2HG2 THR 27 -11.727 1.124 5.950 178 3HG2 THR 27 3HG2 THR 27 -10.362 0.015 6.097 179 H ARG 28 H ARG 28 -8.822 3.967 2.800 180 HA ARG 28 HA ARG 28 -7.484 5.773 2.489 181 1HB ARG 28 2HB ARG 28 -8.873 6.957 4.903 182 2HB ARG 28 1HB ARG 28 -7.792 7.826 3.817 183 1HG ARG 28 2HG ARG 28 -9.332 7.402 1.964 184 2HG ARG 28 1HG ARG 28 -10.424 6.568 3.065 185 1HD ARG 28 2HD ARG 28 -10.575 8.689 4.384 186 2HD ARG 28 1HD ARG 28 -9.646 9.479 3.108 187 HE ARG 28 HE ARG 28 -12.111 8.080 2.375 188 1HH1 ARG 28 1HH1 ARG 28 -10.483 11.138 2.932 189 2HH1 ARG 28 2HH1 ARG 28 -11.617 12.061 1.997 190 1HH2 ARG 28 1HH2 ARG 28 -13.583 9.256 1.136 191 2HH2 ARG 28 2HH2 ARG 28 -13.419 10.982 0.984 192 H ILE 29 H ILE 29 -6.784 3.488 3.991 193 HA ILE 29 HA ILE 29 -4.806 4.573 5.883 194 HB ILE 29 HB ILE 29 -6.109 1.844 5.787 195 1HG1 ILE 29 2HG1 ILE 29 -6.190 4.023 7.889 196 2HG1 ILE 29 1HG1 ILE 29 -7.480 3.670 6.744 197 1HG2 ILE 29 1HG2 ILE 29 -3.910 2.844 7.593 198 2HG2 ILE 29 2HG2 ILE 29 -3.803 1.534 6.413 199 3HG2 ILE 29 3HG2 ILE 29 -4.819 1.357 7.843 200 1HD1 ILE 29 1HD1 ILE 29 -7.760 1.460 7.740 201 2HD1 ILE 29 2HD1 ILE 29 -7.952 2.737 8.942 202 3HD1 ILE 29 3HD1 ILE 29 -6.456 1.803 8.874 203 H THR 30 H THR 30 -2.670 4.008 5.668 204 HA THR 30 HA THR 30 -1.960 2.409 3.306 205 HB THR 30 HB THR 30 0.307 3.613 3.598 206 HG1 THR 30 HG1 THR 30 0.315 5.436 4.819 207 1HG2 THR 30 1HG2 THR 30 -1.223 4.061 1.746 208 2HG2 THR 30 2HG2 THR 30 -0.469 5.553 2.311 209 3HG2 THR 30 3HG2 THR 30 -2.133 5.180 2.759 210 H GLN 31 H GLN 31 -1.554 0.381 3.927 211 HA GLN 31 HA GLN 31 0.014 -0.023 6.387 212 1HB GLN 31 2HB GLN 31 -2.173 -1.759 5.236 213 2HB GLN 31 1HB GLN 31 -1.129 -2.235 6.565 214 1HG GLN 31 2HG GLN 31 -2.900 0.192 6.601 215 2HG GLN 31 1HG GLN 31 -3.339 -1.373 7.291 216 1HE2 GLN 31 1HE2 GLN 31 -2.948 1.253 8.570 217 2HE2 GLN 31 2HE2 GLN 31 -1.754 1.000 9.800 218 H TRP 32 H TRP 32 1.538 -1.692 6.428 219 HA TRP 32 HA TRP 32 2.762 -2.216 3.840 220 1HB TRP 32 2HB TRP 32 3.674 -2.962 6.631 221 2HB TRP 32 1HB TRP 32 4.622 -3.136 5.164 222 HD1 TRP 32 HD1 TRP 32 2.997 -0.259 7.221 223 HE1 TRP 32 HE1 TRP 32 4.551 1.785 7.063 224 HE3 TRP 32 HE3 TRP 32 6.494 -2.138 3.999 225 HZ2 TRP 32 HZ2 TRP 32 6.936 2.507 5.753 226 HZ3 TRP 32 HZ3 TRP 32 8.393 -0.706 3.359 227 HH2 TRP 32 HH2 TRP 32 8.605 1.573 4.218 228 H GLU 33 H GLU 33 0.678 -3.804 6.031 229 HA GLU 33 HA GLU 33 1.741 -6.459 5.426 230 1HB GLU 33 2HB GLU 33 0.373 -7.216 7.319 231 2HB GLU 33 1HB GLU 33 1.485 -5.933 7.772 232 1HG GLU 33 2HG GLU 33 -0.326 -4.311 7.692 233 2HG GLU 33 1HG GLU 33 -1.449 -5.577 7.196 234 H ASP 34 H ASP 34 0.471 -8.153 4.668 235 HA ASP 34 HA ASP 34 -2.100 -7.386 3.485 236 1HB ASP 34 2HB ASP 34 -1.770 -9.346 1.992 237 2HB ASP 34 1HB ASP 34 -0.523 -8.124 1.810 238 HA PRO 35 HA PRO 35 -3.955 -9.707 6.960 239 1HB PRO 35 2HB PRO 35 -6.239 -9.386 5.132 240 2HB PRO 35 1HB PRO 35 -6.081 -8.933 6.826 241 1HG PRO 35 2HG PRO 35 -5.893 -7.226 4.583 242 2HG PRO 35 1HG PRO 35 -5.556 -6.825 6.264 243 1HD PRO 35 2HD PRO 35 -3.707 -6.951 4.146 244 2HD PRO 35 1HD PRO 35 -3.337 -6.780 5.869 245 1H GLU 101 1H GLU 101 14.310 0.910 11.328 246 2H GLU 101 2H GLU 101 14.985 0.674 9.797 247 3H GLU 101 3H GLU 101 14.568 -0.660 10.761 248 HA GLU 101 HA GLU 101 12.975 -0.265 8.968 249 1HB GLU 101 2HB GLU 101 11.940 0.189 11.777 250 2HB GLU 101 1HB GLU 101 10.946 -0.289 10.407 251 1HG GLU 101 2HG GLU 101 12.230 -2.361 10.199 252 2HG GLU 101 1HG GLU 101 13.212 -1.884 11.583 253 H GLU 102 H GLU 102 11.476 1.085 7.978 254 HA GLU 102 HA GLU 102 11.967 3.937 8.499 255 1HB GLU 102 2HB GLU 102 10.947 2.498 6.044 256 2HB GLU 102 1HB GLU 102 11.167 4.240 6.168 257 1HG GLU 102 2HG GLU 102 13.491 4.057 6.253 258 2HG GLU 102 1HG GLU 102 13.430 2.341 6.646 259 HA PRO 103 HA PRO 103 7.676 4.453 9.573 260 1HB PRO 103 2HB PRO 103 7.865 7.261 8.853 261 2HB PRO 103 1HB PRO 103 7.781 6.541 10.463 262 1HG PRO 103 2HG PRO 103 10.007 7.788 9.493 263 2HG PRO 103 1HG PRO 103 10.064 6.479 10.690 264 1HD PRO 103 2HD PRO 103 10.529 6.365 7.728 265 2HD PRO 103 1HD PRO 103 11.422 5.567 9.044 266 HA PRO 104 HA PRO 104 5.620 4.391 5.663 267 1HB PRO 104 2HB PRO 104 3.057 4.521 6.474 268 2HB PRO 104 1HB PRO 104 4.058 3.095 6.765 269 1HG PRO 104 2HG PRO 104 3.306 5.296 8.634 270 2HG PRO 104 1HG PRO 104 3.437 3.556 8.945 271 1HD PRO 104 2HD PRO 104 5.366 5.405 9.610 272 2HD PRO 104 1HD PRO 104 5.681 3.679 9.347 273 HA PRO 105 HA PRO 105 4.563 8.633 4.700 274 1HB PRO 105 2HB PRO 105 3.446 7.720 2.185 275 2HB PRO 105 1HB PRO 105 4.945 8.607 2.462 276 1HG PRO 105 2HG PRO 105 4.864 6.017 1.591 277 2HG PRO 105 1HG PRO 105 6.212 6.698 2.523 278 1HD PRO 105 2HD PRO 105 3.931 4.989 3.452 279 2HD PRO 105 1HD PRO 105 5.648 4.925 3.913 280 HA PRO 106 HA PRO 106 0.279 8.646 5.721 281 1HB PRO 106 2HB PRO 106 -0.307 11.239 5.297 282 2HB PRO 106 1HB PRO 106 0.750 10.723 6.615 283 1HG PRO 106 2HG PRO 106 1.465 11.863 3.947 284 2HG PRO 106 1HG PRO 106 2.163 12.210 5.539 285 1HD PRO 106 2HD PRO 106 3.299 10.524 3.701 286 2HD PRO 106 1HD PRO 106 3.553 10.398 5.454 287 H TYR 107 H TYR 107 -1.748 8.545 4.820 288 HA TYR 107 HA TYR 107 -1.865 8.274 1.964 289 1HB TYR 107 2HB TYR 107 -3.105 6.729 3.416 290 2HB TYR 107 1HB TYR 107 -4.051 8.070 4.054 291 HD1 TYR 107 HD1 TYR 107 -3.477 5.911 1.142 292 HD2 TYR 107 HD2 TYR 107 -5.856 9.039 2.761 293 HE1 TYR 107 HE1 TYR 107 -5.118 5.581 -0.658 294 HE2 TYR 107 HE2 TYR 107 -7.508 8.718 0.967 295 HH TYR 107 HH TYR 107 -7.571 7.787 -1.355 296 H GLU 108 H GLU 108 -2.669 9.654 0.525 297 HA GLU 108 HA GLU 108 -4.339 11.874 1.289 298 1HB GLU 108 2HB GLU 108 -1.954 12.582 1.749 299 2HB GLU 108 1HB GLU 108 -1.657 12.444 0.024 300 1HG GLU 108 2HG GLU 108 -3.176 14.203 -0.458 301 2HG GLU 108 1HG GLU 108 -3.759 14.234 1.205 302 H ASP 109 H ASP 109 -2.582 10.046 -1.120 303 HA ASP 109 HA ASP 109 -4.391 11.021 -3.210 304 1HB ASP 109 2HB ASP 109 -1.984 11.121 -3.741 305 2HB ASP 109 1HB ASP 109 -1.854 9.384 -3.472 Start of MODEL 6 1 HA PRO 5 HA PRO 5 0.083 -10.088 -3.558 2 1HB PRO 5 2HB PRO 5 -1.148 -12.662 -2.795 3 2HB PRO 5 1HB PRO 5 -0.548 -12.132 -4.370 4 1HG PRO 5 2HG PRO 5 0.750 -13.986 -2.930 5 2HG PRO 5 1HG PRO 5 1.615 -12.799 -3.924 6 1HD PRO 5 2HD PRO 5 1.168 -12.820 -0.961 7 2HD PRO 5 1HD PRO 5 2.631 -12.399 -1.878 8 H LEU 6 H LEU 6 -1.486 -8.696 -3.028 9 HA LEU 6 HA LEU 6 -2.663 -8.944 -0.391 10 1HB LEU 6 2HB LEU 6 -3.588 -6.616 -0.875 11 2HB LEU 6 1HB LEU 6 -1.866 -6.772 -0.650 12 HG LEU 6 HG LEU 6 -2.513 -5.132 -2.411 13 1HD1 LEU 6 1HD1 LEU 6 -0.314 -6.141 -2.482 14 2HD1 LEU 6 2HD1 LEU 6 -0.930 -5.878 -4.114 15 3HD1 LEU 6 3HD1 LEU 6 -0.941 -7.498 -3.418 16 1HD2 LEU 6 1HD2 LEU 6 -3.487 -7.554 -3.924 17 2HD2 LEU 6 2HD2 LEU 6 -3.310 -5.925 -4.577 18 3HD2 LEU 6 3HD2 LEU 6 -4.484 -6.240 -3.300 19 HA PRO 7 HA PRO 7 -6.768 -9.796 -1.975 20 1HB PRO 7 2HB PRO 7 -8.073 -9.492 0.397 21 2HB PRO 7 1HB PRO 7 -7.110 -10.923 0.022 22 1HG PRO 7 2HG PRO 7 -6.550 -8.756 1.927 23 2HG PRO 7 1HG PRO 7 -5.824 -10.367 1.801 24 1HD PRO 7 2HD PRO 7 -4.786 -7.847 0.871 25 2HD PRO 7 1HD PRO 7 -4.000 -9.435 0.867 26 HA PRO 8 HA PRO 8 -6.715 -5.522 -2.357 27 1HB PRO 8 2HB PRO 8 -7.907 -5.338 -4.851 28 2HB PRO 8 1HB PRO 8 -6.228 -5.774 -4.536 29 1HG PRO 8 2HG PRO 8 -8.327 -7.440 -5.563 30 2HG PRO 8 1HG PRO 8 -6.641 -7.875 -5.250 31 1HD PRO 8 2HD PRO 8 -9.040 -8.400 -3.625 32 2HD PRO 8 1HD PRO 8 -7.460 -9.212 -3.604 33 H GLY 9 H GLY 9 -8.560 -5.311 -0.599 34 1HA GLY 9 2HA GLY 9 -10.033 -3.090 -1.801 35 2HA GLY 9 1HA GLY 9 -9.734 -3.348 -0.069 36 H TRP 10 H TRP 10 -7.073 -4.218 -0.898 37 HA TRP 10 HA TRP 10 -5.564 -1.777 -0.536 38 1HB TRP 10 2HB TRP 10 -4.696 -4.676 -0.760 39 2HB TRP 10 1HB TRP 10 -3.734 -3.348 -0.124 40 HD1 TRP 10 HD1 TRP 10 -6.433 -5.813 0.799 41 HE1 TRP 10 HE1 TRP 10 -6.867 -5.712 3.327 42 HE3 TRP 10 HE3 TRP 10 -3.672 -1.673 1.914 43 HZ2 TRP 10 HZ2 TRP 10 -6.126 -4.103 5.506 44 HZ3 TRP 10 HZ3 TRP 10 -3.588 -0.927 4.240 45 HH2 TRP 10 HH2 TRP 10 -4.788 -2.130 6.004 46 H GLU 11 H GLU 11 -3.676 -1.338 -2.055 47 HA GLU 11 HA GLU 11 -3.895 -2.666 -4.588 48 1HB GLU 11 2HB GLU 11 -4.158 -0.659 -5.923 49 2HB GLU 11 1HB GLU 11 -5.535 -0.783 -4.836 50 1HG GLU 11 2HG GLU 11 -4.889 1.005 -3.584 51 2HG GLU 11 1HG GLU 11 -3.183 0.790 -3.983 52 H LYS 12 H LYS 12 -1.906 -2.388 -5.688 53 HA LYS 12 HA LYS 12 0.070 -1.882 -3.660 54 1HB LYS 12 2HB LYS 12 -0.006 -4.029 -4.897 55 2HB LYS 12 1HB LYS 12 0.313 -3.154 -6.395 56 1HG LYS 12 2HG LYS 12 2.077 -2.862 -4.068 57 2HG LYS 12 1HG LYS 12 2.252 -4.281 -5.116 58 1HD LYS 12 2HD LYS 12 2.365 -2.578 -7.046 59 2HD LYS 12 1HD LYS 12 2.626 -1.367 -5.780 60 1HE LYS 12 2HE LYS 12 4.636 -2.447 -5.082 61 2HE LYS 12 1HE LYS 12 4.317 -3.844 -6.105 62 1HZ LYS 12 1HZ LYS 12 5.962 -2.477 -7.134 63 2HZ LYS 12 2HZ LYS 12 4.980 -1.102 -7.016 64 3HZ LYS 12 3HZ LYS 12 4.533 -2.369 -8.045 65 H ARG 13 H ARG 13 0.824 0.126 -3.552 66 HA ARG 13 HA ARG 13 1.546 1.456 -6.079 67 1HB ARG 13 2HB ARG 13 0.299 2.751 -3.657 68 2HB ARG 13 1HB ARG 13 0.991 3.637 -5.003 69 1HG ARG 13 2HG ARG 13 -0.646 2.726 -6.510 70 2HG ARG 13 1HG ARG 13 -1.303 1.706 -5.230 71 1HD ARG 13 2HD ARG 13 -2.734 3.606 -5.514 72 2HD ARG 13 1HD ARG 13 -1.899 3.756 -3.974 73 HE ARG 13 HE ARG 13 -0.337 5.288 -5.324 74 1HH1 ARG 13 1HH1 ARG 13 -3.765 4.896 -5.867 75 2HH1 ARG 13 2HH1 ARG 13 -3.995 6.521 -6.436 76 1HH2 ARG 13 1HH2 ARG 13 -0.635 7.461 -6.070 77 2HH2 ARG 13 2HH2 ARG 13 -2.227 7.974 -6.558 78 H THR 14 H THR 14 3.445 2.346 -6.182 79 HA THR 14 HA THR 14 5.280 2.203 -3.945 80 HB THR 14 HB THR 14 6.601 3.456 -6.042 81 HG1 THR 14 HG1 THR 14 5.787 2.771 -7.882 82 1HG2 THR 14 1HG2 THR 14 7.459 1.626 -4.631 83 2HG2 THR 14 2HG2 THR 14 7.762 1.350 -6.343 84 3HG2 THR 14 3HG2 THR 14 6.455 0.484 -5.527 85 H ASP 15 H ASP 15 6.258 4.031 -3.025 86 HA ASP 15 HA ASP 15 5.062 6.603 -3.721 87 1HB ASP 15 2HB ASP 15 6.342 7.567 -1.892 88 2HB ASP 15 1HB ASP 15 5.507 6.141 -1.300 89 H SER 16 H SER 16 6.720 8.377 -4.306 90 HA SER 16 HA SER 16 6.754 7.879 -6.869 91 1HB SER 16 2HB SER 16 8.602 9.603 -7.137 92 2HB SER 16 1HB SER 16 7.198 10.075 -6.179 93 HG SER 16 HG SER 16 8.501 9.389 -4.306 94 H ASN 17 H ASN 17 9.812 7.197 -5.045 95 HA ASN 17 HA ASN 17 10.872 6.161 -7.561 96 1HB ASN 17 2HB ASN 17 12.291 7.676 -6.256 97 2HB ASN 17 1HB ASN 17 12.239 6.559 -4.897 98 1HD2 ASN 17 1HD2 ASN 17 14.413 6.225 -4.829 99 2HD2 ASN 17 2HD2 ASN 17 15.285 5.361 -6.049 100 H GLY 18 H GLY 18 11.272 4.981 -4.235 101 1HA GLY 18 2HA GLY 18 11.704 2.341 -5.384 102 2HA GLY 18 1HA GLY 18 12.210 2.870 -3.799 103 H ARG 19 H ARG 19 9.641 3.657 -2.784 104 HA ARG 19 HA ARG 19 9.464 0.908 -1.811 105 1HB ARG 19 2HB ARG 19 10.117 2.563 -0.225 106 2HB ARG 19 1HB ARG 19 8.706 3.544 -0.582 107 1HG ARG 19 2HG ARG 19 7.348 1.531 0.246 108 2HG ARG 19 1HG ARG 19 8.873 0.975 0.939 109 1HD ARG 19 2HD ARG 19 7.647 3.680 1.451 110 2HD ARG 19 1HD ARG 19 7.459 2.285 2.511 111 HE ARG 19 HE ARG 19 9.739 2.446 3.096 112 1HH1 ARG 19 1HH1 ARG 19 8.770 4.971 0.847 113 2HH1 ARG 19 2HH1 ARG 19 10.066 6.031 1.314 114 1HH2 ARG 19 1HH2 ARG 19 11.417 3.812 3.697 115 2HH2 ARG 19 2HH2 ARG 19 11.582 5.373 2.943 116 H VAL 20 H VAL 20 7.739 -0.349 -1.829 117 HA VAL 20 HA VAL 20 5.183 0.752 -2.712 118 HB VAL 20 HB VAL 20 5.791 -1.314 -3.811 119 1HG1 VAL 20 1HG1 VAL 20 5.916 -2.528 -1.053 120 2HG1 VAL 20 2HG1 VAL 20 7.284 -2.242 -2.129 121 3HG1 VAL 20 3HG1 VAL 20 6.045 -3.418 -2.568 122 1HG2 VAL 20 1HG2 VAL 20 3.400 -0.979 -3.375 123 2HG2 VAL 20 2HG2 VAL 20 3.561 -1.764 -1.805 124 3HG2 VAL 20 3HG2 VAL 20 3.807 -2.693 -3.282 125 H TYR 21 H TYR 21 3.391 0.748 -1.523 126 HA TYR 21 HA TYR 21 3.348 -0.508 1.075 127 1HB TYR 21 2HB TYR 21 2.337 1.554 2.076 128 2HB TYR 21 1HB TYR 21 4.033 1.724 1.640 129 HD1 TYR 21 HD1 TYR 21 4.676 3.076 -0.339 130 HD2 TYR 21 HD2 TYR 21 0.633 2.873 0.989 131 HE1 TYR 21 HE1 TYR 21 4.136 5.063 -1.680 132 HE2 TYR 21 HE2 TYR 21 0.091 4.858 -0.356 133 HH TYR 21 HH TYR 21 2.216 6.130 -2.704 134 H PHE 22 H PHE 22 1.243 -1.047 1.762 135 HA PHE 22 HA PHE 22 -0.498 -1.433 -0.540 136 1HB PHE 22 2HB PHE 22 -0.482 -2.654 2.233 137 2HB PHE 22 1HB PHE 22 -1.721 -2.993 1.032 138 HD1 PHE 22 HD1 PHE 22 1.581 -2.494 -0.309 139 HD2 PHE 22 HD2 PHE 22 -1.039 -5.390 1.383 140 HE1 PHE 22 HE1 PHE 22 2.973 -4.291 -1.240 141 HE2 PHE 22 HE2 PHE 22 0.352 -7.190 0.453 142 HZ PHE 22 HZ PHE 22 2.362 -6.644 -0.857 143 H VAL 23 H VAL 23 -1.894 0.047 -0.918 144 HA VAL 23 HA VAL 23 -2.872 1.724 1.262 145 HB VAL 23 HB VAL 23 -2.108 3.305 -0.131 146 1HG1 VAL 23 1HG1 VAL 23 -0.936 1.598 -1.495 147 2HG1 VAL 23 2HG1 VAL 23 -1.474 2.985 -2.436 148 3HG1 VAL 23 3HG1 VAL 23 -2.367 1.469 -2.517 149 1HG2 VAL 23 1HG2 VAL 23 -4.562 2.560 -1.714 150 2HG2 VAL 23 2HG2 VAL 23 -3.655 4.059 -1.899 151 3HG2 VAL 23 3HG2 VAL 23 -4.468 3.705 -0.376 152 H ASN 24 H ASN 24 -4.874 1.593 1.926 153 HA ASN 24 HA ASN 24 -6.798 0.055 0.314 154 1HB ASN 24 2HB ASN 24 -6.259 -0.722 2.656 155 2HB ASN 24 1HB ASN 24 -6.988 0.766 3.252 156 1HD2 ASN 24 1HD2 ASN 24 -7.535 -2.362 1.967 157 2HD2 ASN 24 2HD2 ASN 24 -9.258 -2.358 2.112 158 H HIS 25 H HIS 25 -8.575 1.040 -0.497 159 HA HIS 25 HA HIS 25 -8.743 3.924 -0.162 160 1HB HIS 25 2HB HIS 25 -9.947 1.976 -2.096 161 2HB HIS 25 1HB HIS 25 -10.583 3.613 -1.962 162 HD1 HIS 25 HD1 HIS 25 -9.585 5.151 -3.602 163 HD2 HIS 25 HD2 HIS 25 -6.921 2.167 -2.466 164 HE1 HIS 25 HE1 HIS 25 -7.485 5.563 -4.922 165 HE2 HIS 25 HE2 HIS 25 -5.982 3.619 -4.385 166 H ASN 26 H ASN 26 -10.403 1.148 0.984 167 HA ASN 26 HA ASN 26 -12.909 2.456 1.470 168 1HB ASN 26 2HB ASN 26 -12.722 -0.015 1.202 169 2HB ASN 26 1HB ASN 26 -11.834 -0.084 2.721 170 1HD2 ASN 26 1HD2 ASN 26 -13.372 -1.383 3.706 171 2HD2 ASN 26 2HD2 ASN 26 -14.913 -0.778 4.194 172 H THR 27 H THR 27 -10.088 1.583 3.423 173 HA THR 27 HA THR 27 -11.145 2.971 5.749 174 HB THR 27 HB THR 27 -9.126 2.226 6.873 175 HG1 THR 27 HG1 THR 27 -7.864 0.602 5.553 176 1HG2 THR 27 1HG2 THR 27 -9.574 -0.189 6.785 177 2HG2 THR 27 2HG2 THR 27 -10.532 0.058 5.324 178 3HG2 THR 27 3HG2 THR 27 -11.057 0.761 6.856 179 H ARG 28 H ARG 28 -9.119 3.634 3.084 180 HA ARG 28 HA ARG 28 -7.908 5.438 2.422 181 1HB ARG 28 2HB ARG 28 -8.900 6.806 4.936 182 2HB ARG 28 1HB ARG 28 -8.211 7.582 3.517 183 1HG ARG 28 2HG ARG 28 -10.115 7.075 2.199 184 2HG ARG 28 1HG ARG 28 -10.751 5.978 3.427 185 1HD ARG 28 2HD ARG 28 -10.493 8.974 3.608 186 2HD ARG 28 1HD ARG 28 -11.982 8.031 3.548 187 HE ARG 28 HE ARG 28 -10.295 7.341 5.763 188 1HH1 ARG 28 1HH1 ARG 28 -12.802 9.540 4.670 189 2HH1 ARG 28 2HH1 ARG 28 -13.328 9.929 6.281 190 1HH2 ARG 28 1HH2 ARG 28 -10.973 7.895 7.875 191 2HH2 ARG 28 2HH2 ARG 28 -12.268 9.029 8.098 192 H ILE 29 H ILE 29 -6.844 3.338 4.096 193 HA ILE 29 HA ILE 29 -4.784 4.784 5.635 194 HB ILE 29 HB ILE 29 -6.025 2.081 6.157 195 1HG1 ILE 29 2HG1 ILE 29 -7.337 3.954 6.973 196 2HG1 ILE 29 1HG1 ILE 29 -6.620 3.097 8.334 197 1HG2 ILE 29 1HG2 ILE 29 -4.509 1.946 8.126 198 2HG2 ILE 29 2HG2 ILE 29 -3.622 3.328 7.482 199 3HG2 ILE 29 3HG2 ILE 29 -3.676 1.813 6.576 200 1HD1 ILE 29 1HD1 ILE 29 -4.898 4.818 8.507 201 2HD1 ILE 29 2HD1 ILE 29 -6.518 5.503 8.644 202 3HD1 ILE 29 3HD1 ILE 29 -5.612 5.672 7.140 203 H THR 30 H THR 30 -2.685 4.337 5.277 204 HA THR 30 HA THR 30 -2.030 2.353 3.225 205 HB THR 30 HB THR 30 0.242 3.615 3.337 206 HG1 THR 30 HG1 THR 30 0.276 5.414 4.483 207 1HG2 THR 30 1HG2 THR 30 -2.255 4.925 2.255 208 2HG2 THR 30 2HG2 THR 30 -1.250 3.739 1.425 209 3HG2 THR 30 3HG2 THR 30 -0.610 5.342 1.784 210 H GLN 31 H GLN 31 -1.166 0.482 3.859 211 HA GLN 31 HA GLN 31 0.278 0.375 6.424 212 1HB GLN 31 2HB GLN 31 -1.867 -1.540 5.484 213 2HB GLN 31 1HB GLN 31 -0.821 -1.828 6.860 214 1HG GLN 31 2HG GLN 31 -2.599 0.567 6.660 215 2HG GLN 31 1HG GLN 31 -3.117 -0.958 7.375 216 1HE2 GLN 31 1HE2 GLN 31 -0.994 1.795 7.696 217 2HE2 GLN 31 2HE2 GLN 31 -0.629 1.555 9.371 218 H TRP 32 H TRP 32 1.881 -1.271 6.582 219 HA TRP 32 HA TRP 32 3.200 -1.846 4.107 220 1HB TRP 32 2HB TRP 32 3.740 -2.910 6.894 221 2HB TRP 32 1HB TRP 32 4.809 -3.106 5.514 222 HD1 TRP 32 HD1 TRP 32 3.661 -0.535 8.071 223 HE1 TRP 32 HE1 TRP 32 5.289 1.464 8.021 224 HE3 TRP 32 HE3 TRP 32 6.407 -1.842 3.975 225 HZ2 TRP 32 HZ2 TRP 32 7.467 2.358 6.445 226 HZ3 TRP 32 HZ3 TRP 32 8.248 -0.375 3.264 227 HH2 TRP 32 HH2 TRP 32 8.765 1.681 4.473 228 H GLU 33 H GLU 33 1.715 -3.918 6.605 229 HA GLU 33 HA GLU 33 2.081 -6.254 4.904 230 1HB GLU 33 2HB GLU 33 0.717 -6.392 7.560 231 2HB GLU 33 1HB GLU 33 1.769 -7.565 6.789 232 1HG GLU 33 2HG GLU 33 3.180 -6.850 8.394 233 2HG GLU 33 1HG GLU 33 3.550 -5.635 7.170 234 H ASP 34 H ASP 34 0.393 -7.659 4.283 235 HA ASP 34 HA ASP 34 -2.221 -6.329 4.179 236 1HB ASP 34 2HB ASP 34 -2.683 -7.408 2.156 237 2HB ASP 34 1HB ASP 34 -0.981 -6.988 2.025 238 HA PRO 35 HA PRO 35 -4.059 -9.203 6.996 239 1HB PRO 35 2HB PRO 35 -6.427 -9.060 5.254 240 2HB PRO 35 1HB PRO 35 -6.261 -8.659 6.962 241 1HG PRO 35 2HG PRO 35 -6.488 -6.803 4.977 242 2HG PRO 35 1HG PRO 35 -5.699 -6.508 6.520 243 1HD PRO 35 2HD PRO 35 -4.528 -6.803 3.857 244 2HD PRO 35 1HD PRO 35 -3.849 -6.063 5.311 245 1H GLU 101 1H GLU 101 14.671 0.951 12.122 246 2H GLU 101 2H GLU 101 14.657 0.259 10.573 247 3H GLU 101 3H GLU 101 14.493 -0.727 11.940 248 HA GLU 101 HA GLU 101 12.382 -0.418 10.831 249 1HB GLU 101 2HB GLU 101 12.328 1.134 13.415 250 2HB GLU 101 1HB GLU 101 11.113 0.038 12.774 251 1HG GLU 101 2HG GLU 101 13.775 -0.666 13.986 252 2HG GLU 101 1HG GLU 101 12.167 -1.075 14.581 253 H GLU 102 H GLU 102 11.296 0.881 9.460 254 HA GLU 102 HA GLU 102 11.745 3.783 9.723 255 1HB GLU 102 2HB GLU 102 11.375 3.898 7.248 256 2HB GLU 102 1HB GLU 102 12.831 3.046 7.733 257 1HG GLU 102 2HG GLU 102 11.590 0.902 7.424 258 2HG GLU 102 1HG GLU 102 10.252 1.841 6.759 259 HA PRO 103 HA PRO 103 7.386 4.290 10.137 260 1HB PRO 103 2HB PRO 103 7.567 7.002 9.132 261 2HB PRO 103 1HB PRO 103 7.382 6.453 10.800 262 1HG PRO 103 2HG PRO 103 9.636 7.662 9.855 263 2HG PRO 103 1HG PRO 103 9.631 6.508 11.200 264 1HD PRO 103 2HD PRO 103 10.334 6.059 8.319 265 2HD PRO 103 1HD PRO 103 11.142 5.456 9.783 266 HA PRO 104 HA PRO 104 5.567 3.812 6.113 267 1HB PRO 104 2HB PRO 104 2.969 3.970 6.758 268 2HB PRO 104 1HB PRO 104 3.971 2.603 7.264 269 1HG PRO 104 2HG PRO 104 3.129 5.014 8.833 270 2HG PRO 104 1HG PRO 104 3.164 3.313 9.335 271 1HD PRO 104 2HD PRO 104 5.120 5.118 9.968 272 2HD PRO 104 1HD PRO 104 5.411 3.375 9.806 273 HA PRO 105 HA PRO 105 4.620 7.912 4.619 274 1HB PRO 105 2HB PRO 105 3.639 6.695 2.170 275 2HB PRO 105 1HB PRO 105 5.128 7.606 2.435 276 1HG PRO 105 2HG PRO 105 5.111 4.942 1.903 277 2HG PRO 105 1HG PRO 105 6.359 5.718 2.889 278 1HD PRO 105 2HD PRO 105 3.942 4.179 3.773 279 2HD PRO 105 1HD PRO 105 5.610 4.102 4.385 280 HA PRO 106 HA PRO 106 0.244 8.325 5.191 281 1HB PRO 106 2HB PRO 106 0.354 10.970 4.022 282 2HB PRO 106 1HB PRO 106 0.191 10.518 5.719 283 1HG PRO 106 2HG PRO 106 2.411 11.719 4.690 284 2HG PRO 106 1HG PRO 106 2.442 10.649 6.102 285 1HD PRO 106 2HD PRO 106 3.147 10.042 3.251 286 2HD PRO 106 1HD PRO 106 3.967 9.536 4.746 287 H TYR 107 H TYR 107 -1.667 8.250 4.086 288 HA TYR 107 HA TYR 107 -1.608 7.789 1.254 289 1HB TYR 107 2HB TYR 107 -3.068 6.447 2.654 290 2HB TYR 107 1HB TYR 107 -3.868 7.883 3.267 291 HD1 TYR 107 HD1 TYR 107 -3.254 6.089 0.032 292 HD2 TYR 107 HD2 TYR 107 -5.872 8.527 2.339 293 HE1 TYR 107 HE1 TYR 107 -4.967 5.899 -1.719 294 HE2 TYR 107 HE2 TYR 107 -7.592 8.344 0.595 295 HH TYR 107 HH TYR 107 -7.661 7.901 -1.871 296 H GLU 108 H GLU 108 -4.062 9.708 2.862 297 HA GLU 108 HA GLU 108 -5.096 11.635 2.326 298 1HB GLU 108 2HB GLU 108 -2.219 12.486 2.076 299 2HB GLU 108 1HB GLU 108 -3.576 13.605 2.113 300 1HG GLU 108 2HG GLU 108 -4.215 12.699 4.321 301 2HG GLU 108 1HG GLU 108 -2.773 11.689 4.291 302 H ASP 109 H ASP 109 -6.043 10.742 0.406 303 HA ASP 109 HA ASP 109 -5.777 12.632 -1.710 304 1HB ASP 109 2HB ASP 109 -4.018 10.877 -2.296 305 2HB ASP 109 1HB ASP 109 -5.350 9.753 -2.517 Start of MODEL 7 1 HA PRO 5 HA PRO 5 -0.418 -10.906 -3.108 2 1HB PRO 5 2HB PRO 5 -2.395 -12.555 -4.050 3 2HB PRO 5 1HB PRO 5 -0.681 -12.791 -4.404 4 1HG PRO 5 2HG PRO 5 -2.403 -14.150 -2.372 5 2HG PRO 5 1HG PRO 5 -1.155 -14.839 -3.428 6 1HD PRO 5 2HD PRO 5 -0.701 -14.295 -0.820 7 2HD PRO 5 1HD PRO 5 0.567 -14.144 -2.053 8 H LEU 6 H LEU 6 -2.109 -9.355 -3.300 9 HA LEU 6 HA LEU 6 -3.624 -9.302 -0.826 10 1HB LEU 6 2HB LEU 6 -4.075 -6.907 -1.316 11 2HB LEU 6 1HB LEU 6 -2.391 -7.304 -1.125 12 HG LEU 6 HG LEU 6 -2.774 -5.580 -2.840 13 1HD1 LEU 6 1HD1 LEU 6 -1.712 -8.173 -3.955 14 2HD1 LEU 6 2HD1 LEU 6 -0.809 -6.974 -3.029 15 3HD1 LEU 6 3HD1 LEU 6 -1.431 -6.570 -4.628 16 1HD2 LEU 6 1HD2 LEU 6 -4.247 -7.730 -4.359 17 2HD2 LEU 6 2HD2 LEU 6 -3.783 -6.151 -4.988 18 3HD2 LEU 6 3HD2 LEU 6 -4.943 -6.265 -3.667 19 HA PRO 7 HA PRO 7 -7.553 -9.765 -2.845 20 1HB PRO 7 2HB PRO 7 -9.056 -9.228 -0.622 21 2HB PRO 7 1HB PRO 7 -8.231 -10.767 -0.874 22 1HG PRO 7 2HG PRO 7 -7.641 -8.675 1.064 23 2HG PRO 7 1HG PRO 7 -7.008 -10.323 0.971 24 1HD PRO 7 2HD PRO 7 -5.775 -7.833 0.101 25 2HD PRO 7 1HD PRO 7 -5.041 -9.438 0.266 26 HA PRO 8 HA PRO 8 -7.162 -5.495 -3.296 27 1HB PRO 8 2HB PRO 8 -8.002 -5.259 -5.894 28 2HB PRO 8 1HB PRO 8 -6.432 -5.880 -5.394 29 1HG PRO 8 2HG PRO 8 -8.654 -7.311 -6.585 30 2HG PRO 8 1HG PRO 8 -7.010 -7.881 -6.273 31 1HD PRO 8 2HD PRO 8 -9.444 -8.366 -4.740 32 2HD PRO 8 1HD PRO 8 -7.859 -9.155 -4.604 33 H GLY 9 H GLY 9 -9.176 -5.234 -1.762 34 1HA GLY 9 2HA GLY 9 -10.372 -2.955 -3.143 35 2HA GLY 9 1HA GLY 9 -10.320 -3.218 -1.387 36 H TRP 10 H TRP 10 -7.591 -4.225 -1.823 37 HA TRP 10 HA TRP 10 -6.090 -1.795 -1.372 38 1HB TRP 10 2HB TRP 10 -5.216 -4.696 -1.291 39 2HB TRP 10 1HB TRP 10 -4.324 -3.322 -0.659 40 HD1 TRP 10 HD1 TRP 10 -7.521 -5.371 0.084 41 HE1 TRP 10 HE1 TRP 10 -8.015 -5.153 2.602 42 HE3 TRP 10 HE3 TRP 10 -3.914 -1.990 1.311 43 HZ2 TRP 10 HZ2 TRP 10 -6.978 -3.750 4.819 44 HZ3 TRP 10 HZ3 TRP 10 -3.719 -1.273 3.642 45 HH2 TRP 10 HH2 TRP 10 -5.209 -2.136 5.365 46 H GLU 11 H GLU 11 -4.198 -1.294 -2.529 47 HA GLU 11 HA GLU 11 -3.777 -2.703 -5.052 48 1HB GLU 11 2HB GLU 11 -3.528 -0.480 -6.168 49 2HB GLU 11 1HB GLU 11 -5.167 -0.814 -5.616 50 1HG GLU 11 2HG GLU 11 -4.374 0.410 -3.475 51 2HG GLU 11 1HG GLU 11 -3.167 1.105 -4.557 52 H LYS 12 H LYS 12 -1.654 -2.639 -5.779 53 HA LYS 12 HA LYS 12 0.245 -2.272 -3.619 54 1HB LYS 12 2HB LYS 12 0.078 -4.369 -4.954 55 2HB LYS 12 1HB LYS 12 0.522 -3.462 -6.392 56 1HG LYS 12 2HG LYS 12 2.491 -4.478 -5.707 57 2HG LYS 12 1HG LYS 12 2.593 -2.812 -5.131 58 1HD LYS 12 2HD LYS 12 2.056 -3.427 -2.916 59 2HD LYS 12 1HD LYS 12 1.581 -5.056 -3.412 60 1HE LYS 12 2HE LYS 12 4.377 -3.914 -3.489 61 2HE LYS 12 1HE LYS 12 3.768 -5.080 -2.318 62 1HZ LYS 12 1HZ LYS 12 4.035 -5.535 -5.246 63 2HZ LYS 12 2HZ LYS 12 3.440 -6.660 -4.126 64 3HZ LYS 12 3HZ LYS 12 5.059 -6.156 -4.046 65 H ARG 13 H ARG 13 0.756 -0.089 -3.517 66 HA ARG 13 HA ARG 13 1.631 1.167 -6.030 67 1HB ARG 13 2HB ARG 13 0.156 2.449 -3.735 68 2HB ARG 13 1HB ARG 13 0.861 3.337 -5.079 69 1HG ARG 13 2HG ARG 13 -0.611 2.284 -6.635 70 2HG ARG 13 1HG ARG 13 -1.232 1.202 -5.386 71 1HD ARG 13 2HD ARG 13 -2.825 2.948 -5.739 72 2HD ARG 13 1HD ARG 13 -2.077 3.182 -4.163 73 HE ARG 13 HE ARG 13 -0.606 4.848 -5.482 74 1HH1 ARG 13 1HH1 ARG 13 -3.966 4.140 -6.126 75 2HH1 ARG 13 2HH1 ARG 13 -4.342 5.755 -6.681 76 1HH2 ARG 13 1HH2 ARG 13 -1.098 7.002 -6.176 77 2HH2 ARG 13 2HH2 ARG 13 -2.718 7.380 -6.671 78 H THR 14 H THR 14 3.349 2.467 -6.040 79 HA THR 14 HA THR 14 5.181 2.308 -3.781 80 HB THR 14 HB THR 14 6.609 3.590 -5.661 81 HG1 THR 14 HG1 THR 14 5.991 3.012 -7.706 82 1HG2 THR 14 1HG2 THR 14 6.126 0.617 -5.829 83 2HG2 THR 14 2HG2 THR 14 7.108 1.392 -4.583 84 3HG2 THR 14 3HG2 THR 14 7.593 1.495 -6.275 85 H ASP 15 H ASP 15 6.070 4.140 -2.796 86 HA ASP 15 HA ASP 15 4.884 6.718 -3.495 87 1HB ASP 15 2HB ASP 15 6.099 7.672 -1.602 88 2HB ASP 15 1HB ASP 15 5.171 6.279 -1.066 89 H SER 16 H SER 16 6.752 8.509 -3.920 90 HA SER 16 HA SER 16 6.466 8.057 -6.481 91 1HB SER 16 2HB SER 16 8.424 9.629 -6.907 92 2HB SER 16 1HB SER 16 7.176 10.195 -5.794 93 HG SER 16 HG SER 16 9.541 10.350 -5.191 94 H ASN 17 H ASN 17 9.713 7.188 -5.051 95 HA ASN 17 HA ASN 17 10.251 6.047 -7.672 96 1HB ASN 17 2HB ASN 17 12.608 5.726 -6.691 97 2HB ASN 17 1HB ASN 17 12.062 7.349 -7.089 98 1HD2 ASN 17 1HD2 ASN 17 13.421 8.396 -5.705 99 2HD2 ASN 17 2HD2 ASN 17 13.264 8.302 -3.980 100 H GLY 18 H GLY 18 11.144 4.850 -4.433 101 1HA GLY 18 2HA GLY 18 11.444 2.239 -5.695 102 2HA GLY 18 1HA GLY 18 12.182 2.743 -4.190 103 H ARG 19 H ARG 19 9.651 3.596 -2.965 104 HA ARG 19 HA ARG 19 9.541 0.921 -1.813 105 1HB ARG 19 2HB ARG 19 10.250 2.703 -0.387 106 2HB ARG 19 1HB ARG 19 8.842 3.649 -0.815 107 1HG ARG 19 2HG ARG 19 7.404 2.136 0.355 108 2HG ARG 19 1HG ARG 19 8.793 1.135 0.799 109 1HD ARG 19 2HD ARG 19 7.979 2.853 2.496 110 2HD ARG 19 1HD ARG 19 9.706 2.817 2.167 111 HE ARG 19 HE ARG 19 8.199 4.679 0.545 112 1HH1 ARG 19 1HH1 ARG 19 9.898 4.288 3.602 113 2HH1 ARG 19 2HH1 ARG 19 10.238 5.979 3.762 114 1HH2 ARG 19 1HH2 ARG 19 8.702 6.873 0.731 115 2HH2 ARG 19 2HH2 ARG 19 9.541 7.456 2.149 116 H VAL 20 H VAL 20 7.818 -0.292 -1.627 117 HA VAL 20 HA VAL 20 5.287 0.774 -2.647 118 HB VAL 20 HB VAL 20 6.379 -0.909 -4.122 119 1HG1 VAL 20 1HG1 VAL 20 6.317 -3.272 -3.461 120 2HG1 VAL 20 2HG1 VAL 20 5.822 -2.792 -1.839 121 3HG1 VAL 20 3HG1 VAL 20 7.407 -2.320 -2.450 122 1HG2 VAL 20 1HG2 VAL 20 4.352 -2.216 -4.513 123 2HG2 VAL 20 2HG2 VAL 20 3.975 -0.519 -4.197 124 3HG2 VAL 20 3HG2 VAL 20 3.732 -1.727 -2.934 125 H TYR 21 H TYR 21 3.397 0.159 -1.677 126 HA TYR 21 HA TYR 21 3.430 -1.269 0.815 127 1HB TYR 21 2HB TYR 21 2.548 0.696 2.092 128 2HB TYR 21 1HB TYR 21 4.229 0.835 1.593 129 HD1 TYR 21 HD2 TYR 21 0.782 1.940 0.663 130 HD2 TYR 21 HD1 TYR 21 4.976 2.659 0.383 131 HE1 TYR 21 HE2 TYR 21 0.341 4.117 -0.394 132 HE2 TYR 21 HE1 TYR 21 4.537 4.831 -0.662 133 HH TYR 21 HH TYR 21 2.803 5.956 -1.903 134 H PHE 22 H PHE 22 1.287 -1.682 1.677 135 HA PHE 22 HA PHE 22 -0.563 -1.975 -0.567 136 1HB PHE 22 2HB PHE 22 -0.546 -3.167 2.222 137 2HB PHE 22 1HB PHE 22 -1.851 -3.418 1.075 138 HD1 PHE 22 HD1 PHE 22 1.609 -3.322 -0.108 139 HD2 PHE 22 HD2 PHE 22 -1.584 -5.813 1.207 140 HE1 PHE 22 HE1 PHE 22 2.801 -5.302 -0.949 141 HE2 PHE 22 HE2 PHE 22 -0.395 -7.788 0.369 142 HZ PHE 22 HZ PHE 22 1.803 -7.537 -0.711 143 H VAL 23 H VAL 23 -1.930 -0.411 -0.870 144 HA VAL 23 HA VAL 23 -2.895 1.134 1.437 145 HB VAL 23 HB VAL 23 -1.391 2.530 0.253 146 1HG1 VAL 23 1HG1 VAL 23 -2.778 1.706 -2.306 147 2HG1 VAL 23 2HG1 VAL 23 -1.184 1.172 -1.768 148 3HG1 VAL 23 3HG1 VAL 23 -1.452 2.868 -2.172 149 1HG2 VAL 23 1HG2 VAL 23 -3.463 3.655 0.838 150 2HG2 VAL 23 2HG2 VAL 23 -4.174 3.193 -0.708 151 3HG2 VAL 23 3HG2 VAL 23 -2.810 4.308 -0.664 152 H ASN 24 H ASN 24 -5.045 1.627 1.528 153 HA ASN 24 HA ASN 24 -6.750 0.810 -0.726 154 1HB ASN 24 2HB ASN 24 -6.757 -0.912 1.111 155 2HB ASN 24 1HB ASN 24 -7.376 0.322 2.199 156 1HD2 ASN 24 1HD2 ASN 24 -8.530 -2.217 1.358 157 2HD2 ASN 24 2HD2 ASN 24 -10.077 -1.833 0.689 158 H HIS 25 H HIS 25 -8.231 2.341 -1.269 159 HA HIS 25 HA HIS 25 -8.066 4.877 0.121 160 1HB HIS 25 2HB HIS 25 -9.707 4.110 -2.302 161 2HB HIS 25 1HB HIS 25 -9.476 5.745 -1.701 162 HD1 HIS 25 HD1 HIS 25 -7.139 6.861 -2.159 163 HD2 HIS 25 HD2 HIS 25 -7.617 3.059 -3.777 164 HE1 HIS 25 HE1 HIS 25 -5.233 6.564 -3.775 165 HE2 HIS 25 HE2 HIS 25 -5.560 4.260 -4.765 166 H ASN 26 H ASN 26 -10.208 2.187 0.059 167 HA ASN 26 HA ASN 26 -12.497 3.639 1.028 168 1HB ASN 26 2HB ASN 26 -11.941 0.662 1.014 169 2HB ASN 26 1HB ASN 26 -13.486 1.406 1.415 170 1HD2 ASN 26 1HD2 ASN 26 -14.700 2.406 -0.242 171 2HD2 ASN 26 2HD2 ASN 26 -14.405 2.033 -1.903 172 H THR 27 H THR 27 -9.786 1.941 2.410 173 HA THR 27 HA THR 27 -10.795 2.287 5.116 174 HB THR 27 HB THR 27 -8.726 1.262 5.844 175 HG1 THR 27 HG1 THR 27 -7.091 0.845 4.474 176 1HG2 THR 27 1HG2 THR 27 -9.062 -0.961 4.879 177 2HG2 THR 27 2HG2 THR 27 -10.005 -0.256 3.568 178 3HG2 THR 27 3HG2 THR 27 -10.605 -0.180 5.224 179 H ARG 28 H ARG 28 -8.663 3.778 2.840 180 HA ARG 28 HA ARG 28 -7.467 5.682 2.782 181 1HB ARG 28 2HB ARG 28 -9.015 6.405 5.276 182 2HB ARG 28 1HB ARG 28 -8.008 7.513 4.352 183 1HG ARG 28 2HG ARG 28 -9.489 6.962 2.366 184 2HG ARG 28 1HG ARG 28 -10.585 6.212 3.524 185 1HD ARG 28 2HD ARG 28 -9.688 9.085 3.463 186 2HD ARG 28 1HD ARG 28 -11.298 8.465 3.106 187 HE ARG 28 HE ARG 28 -10.101 8.197 5.785 188 1HH1 ARG 28 1HH1 ARG 28 -12.726 9.202 3.687 189 2HH1 ARG 28 2HH1 ARG 28 -13.775 9.623 5.011 190 1HH2 ARG 28 1HH2 ARG 28 -11.487 8.755 7.512 191 2HH2 ARG 28 2HH2 ARG 28 -13.076 9.370 7.170 192 H ILE 29 H ILE 29 -6.428 3.357 4.023 193 HA ILE 29 HA ILE 29 -4.487 4.596 5.866 194 HB ILE 29 HB ILE 29 -5.803 1.888 6.191 195 1HG1 ILE 29 2HG1 ILE 29 -5.722 4.316 7.995 196 2HG1 ILE 29 1HG1 ILE 29 -7.108 3.790 7.046 197 1HG2 ILE 29 1HG2 ILE 29 -3.465 3.062 7.689 198 2HG2 ILE 29 2HG2 ILE 29 -3.470 1.603 6.693 199 3HG2 ILE 29 3HG2 ILE 29 -4.372 1.639 8.205 200 1HD1 ILE 29 1HD1 ILE 29 -7.340 3.170 9.380 201 2HD1 ILE 29 2HD1 ILE 29 -5.828 2.264 9.304 202 3HD1 ILE 29 3HD1 ILE 29 -7.223 1.735 8.359 203 H THR 30 H THR 30 -2.409 4.116 5.501 204 HA THR 30 HA THR 30 -1.758 2.274 3.327 205 HB THR 30 HB THR 30 0.561 3.412 3.637 206 HG1 THR 30 HG1 THR 30 0.528 5.362 4.729 207 1HG2 THR 30 1HG2 THR 30 -0.110 5.312 2.238 208 2HG2 THR 30 2HG2 THR 30 -1.800 5.021 2.652 209 3HG2 THR 30 3HG2 THR 30 -0.900 3.827 1.716 210 H GLN 31 H GLN 31 -1.438 0.232 4.103 211 HA GLN 31 HA GLN 31 -0.048 -0.018 6.687 212 1HB GLN 31 2HB GLN 31 -2.044 -1.878 5.410 213 2HB GLN 31 1HB GLN 31 -1.134 -2.261 6.859 214 1HG GLN 31 2HG GLN 31 -2.145 -0.222 7.911 215 2HG GLN 31 1HG GLN 31 -3.193 -0.112 6.498 216 1HE2 GLN 31 1HE2 GLN 31 -2.387 -1.985 9.340 217 2HE2 GLN 31 2HE2 GLN 31 -3.850 -2.904 9.380 218 H TRP 32 H TRP 32 1.501 -1.580 6.982 219 HA TRP 32 HA TRP 32 2.841 -2.478 4.545 220 1HB TRP 32 2HB TRP 32 3.799 -2.541 7.420 221 2HB TRP 32 1HB TRP 32 4.765 -2.911 5.998 222 HD1 TRP 32 HD1 TRP 32 3.631 -0.055 8.140 223 HE1 TRP 32 HE1 TRP 32 4.578 2.153 7.223 224 HE3 TRP 32 HE3 TRP 32 5.400 -1.746 3.646 225 HZ2 TRP 32 HZ2 TRP 32 5.904 3.059 4.898 226 HZ3 TRP 32 HZ3 TRP 32 6.498 -0.145 2.137 227 HH2 TRP 32 HH2 TRP 32 6.744 2.208 2.752 228 H GLU 33 H GLU 33 0.469 -3.613 6.322 229 HA GLU 33 HA GLU 33 1.385 -6.404 6.242 230 1HB GLU 33 2HB GLU 33 -0.517 -5.164 8.242 231 2HB GLU 33 1HB GLU 33 -0.073 -6.862 8.163 232 1HG GLU 33 2HG GLU 33 1.818 -4.596 8.731 233 2HG GLU 33 1HG GLU 33 1.091 -5.653 9.939 234 H ASP 34 H ASP 34 -0.028 -7.863 5.389 235 HA ASP 34 HA ASP 34 -2.352 -6.744 4.014 236 1HB ASP 34 2HB ASP 34 -1.054 -7.738 2.389 237 2HB ASP 34 1HB ASP 34 -0.467 -8.994 3.470 238 HA PRO 35 HA PRO 35 -5.380 -8.237 6.897 239 1HB PRO 35 2HB PRO 35 -6.609 -8.876 4.238 240 2HB PRO 35 1HB PRO 35 -7.352 -8.164 5.676 241 1HG PRO 35 2HG PRO 35 -6.527 -6.669 3.594 242 2HG PRO 35 1HG PRO 35 -6.481 -6.091 5.263 243 1HD PRO 35 2HD PRO 35 -4.272 -6.761 3.480 244 2HD PRO 35 1HD PRO 35 -4.236 -5.888 5.018 245 1H GLU 101 1H GLU 101 10.333 1.529 13.084 246 2H GLU 101 2H GLU 101 9.933 1.735 11.452 247 3H GLU 101 3H GLU 101 10.019 3.081 12.477 248 HA GLU 101 HA GLU 101 12.385 2.709 12.785 249 1HB GLU 101 2HB GLU 101 12.163 0.221 12.228 250 2HB GLU 101 1HB GLU 101 12.143 0.710 10.538 251 1HG GLU 101 2HG GLU 101 14.367 0.050 11.156 252 2HG GLU 101 1HG GLU 101 14.331 1.787 10.846 253 H GLU 102 H GLU 102 11.633 1.893 9.415 254 HA GLU 102 HA GLU 102 12.284 4.574 8.552 255 1HB GLU 102 2HB GLU 102 11.088 2.252 7.006 256 2HB GLU 102 1HB GLU 102 11.734 3.729 6.307 257 1HG GLU 102 2HG GLU 102 13.354 1.752 7.893 258 2HG GLU 102 1HG GLU 102 13.243 1.768 6.134 259 HA PRO 103 HA PRO 103 8.150 5.930 9.128 260 1HB PRO 103 2HB PRO 103 7.983 8.037 7.457 261 2HB PRO 103 1HB PRO 103 8.988 8.059 8.908 262 1HG PRO 103 2HG PRO 103 9.782 7.653 6.059 263 2HG PRO 103 1HG PRO 103 10.609 8.559 7.336 264 1HD PRO 103 2HD PRO 103 11.300 6.021 6.531 265 2HD PRO 103 1HD PRO 103 11.665 6.703 8.127 266 HA PRO 104 HA PRO 104 5.549 4.586 5.685 267 1HB PRO 104 2HB PRO 104 3.182 5.194 6.825 268 2HB PRO 104 1HB PRO 104 4.098 3.752 7.278 269 1HG PRO 104 2HG PRO 104 3.860 6.366 8.693 270 2HG PRO 104 1HG PRO 104 3.913 4.727 9.362 271 1HD PRO 104 2HD PRO 104 6.065 6.442 9.286 272 2HD PRO 104 1HD PRO 104 6.191 4.674 9.367 273 HA PRO 105 HA PRO 105 4.608 8.706 4.080 274 1HB PRO 105 2HB PRO 105 3.045 7.455 1.979 275 2HB PRO 105 1HB PRO 105 4.597 8.281 1.845 276 1HG PRO 105 2HG PRO 105 4.283 5.600 1.464 277 2HG PRO 105 1HG PRO 105 5.791 6.345 2.025 278 1HD PRO 105 2HD PRO 105 3.670 4.941 3.598 279 2HD PRO 105 1HD PRO 105 5.438 4.869 3.770 280 HA PRO 106 HA PRO 106 0.462 9.026 5.676 281 1HB PRO 106 2HB PRO 106 0.203 11.671 4.513 282 2HB PRO 106 1HB PRO 106 0.432 11.232 6.207 283 1HG PRO 106 2HG PRO 106 2.324 12.504 4.711 284 2HG PRO 106 1HG PRO 106 2.710 11.455 6.085 285 1HD PRO 106 2HD PRO 106 2.805 10.858 3.151 286 2HD PRO 106 1HD PRO 106 3.936 10.382 4.439 287 H TYR 107 H TYR 107 -1.651 8.858 4.979 288 HA TYR 107 HA TYR 107 -2.039 8.353 2.181 289 1HB TYR 107 2HB TYR 107 -3.179 6.939 3.808 290 2HB TYR 107 1HB TYR 107 -4.023 8.339 4.470 291 HD1 TYR 107 HD2 TYR 107 -3.715 6.147 1.516 292 HD2 TYR 107 HD1 TYR 107 -5.965 9.215 3.415 293 HE1 TYR 107 HE2 TYR 107 -5.513 5.835 -0.132 294 HE2 TYR 107 HE1 TYR 107 -7.769 8.914 1.781 295 HH TYR 107 HH TYR 107 -7.886 8.036 -0.664 296 H GLU 108 H GLU 108 -2.179 10.005 0.827 297 HA GLU 108 HA GLU 108 -4.138 12.095 1.394 298 1HB GLU 108 2HB GLU 108 -1.325 12.674 0.432 299 2HB GLU 108 1HB GLU 108 -2.608 13.861 0.622 300 1HG GLU 108 2HG GLU 108 -2.647 13.393 3.037 301 2HG GLU 108 1HG GLU 108 -1.308 12.268 2.819 302 H ASP 109 H ASP 109 -5.506 12.169 -0.242 303 HA ASP 109 HA ASP 109 -4.578 11.441 -2.942 304 1HB ASP 109 2HB ASP 109 -7.153 11.069 -1.519 305 2HB ASP 109 1HB ASP 109 -7.279 11.544 -3.206 Start of MODEL 8 1 HA PRO 5 HA PRO 5 0.326 -10.680 -3.385 2 1HB PRO 5 2HB PRO 5 -0.579 -12.816 -1.712 3 2HB PRO 5 1HB PRO 5 0.140 -12.929 -3.317 4 1HG PRO 5 2HG PRO 5 1.319 -13.831 -0.975 5 2HG PRO 5 1HG PRO 5 2.179 -13.478 -2.485 6 1HD PRO 5 2HD PRO 5 1.921 -11.823 -0.015 7 2HD PRO 5 1HD PRO 5 3.300 -11.998 -1.121 8 H LEU 6 H LEU 6 -0.826 -8.842 -2.813 9 HA LEU 6 HA LEU 6 -2.074 -8.796 -0.194 10 1HB LEU 6 2HB LEU 6 -2.841 -6.516 -0.746 11 2HB LEU 6 1HB LEU 6 -1.108 -6.691 -0.828 12 HG LEU 6 HG LEU 6 -1.884 -5.179 -2.563 13 1HD1 LEU 6 1HD1 LEU 6 0.039 -6.513 -3.135 14 2HD1 LEU 6 2HD1 LEU 6 -0.965 -6.251 -4.563 15 3HD1 LEU 6 3HD1 LEU 6 -0.996 -7.809 -3.734 16 1HD2 LEU 6 1HD2 LEU 6 -4.163 -5.992 -2.801 17 2HD2 LEU 6 2HD2 LEU 6 -3.573 -7.448 -3.603 18 3HD2 LEU 6 3HD2 LEU 6 -3.353 -5.870 -4.361 19 HA PRO 7 HA PRO 7 -6.030 -10.030 -1.832 20 1HB PRO 7 2HB PRO 7 -7.524 -9.596 0.340 21 2HB PRO 7 1HB PRO 7 -6.267 -10.839 0.361 22 1HG PRO 7 2HG PRO 7 -6.282 -8.138 1.599 23 2HG PRO 7 1HG PRO 7 -5.497 -9.623 2.152 24 1HD PRO 7 2HD PRO 7 -4.291 -7.481 0.739 25 2HD PRO 7 1HD PRO 7 -3.562 -9.054 1.105 26 HA PRO 8 HA PRO 8 -6.633 -5.832 -2.786 27 1HB PRO 8 2HB PRO 8 -7.673 -5.995 -5.257 28 2HB PRO 8 1HB PRO 8 -6.015 -6.469 -4.891 29 1HG PRO 8 2HG PRO 8 -8.382 -8.163 -5.452 30 2HG PRO 8 1HG PRO 8 -6.665 -8.489 -5.744 31 1HD PRO 8 2HD PRO 8 -8.243 -9.422 -3.569 32 2HD PRO 8 1HD PRO 8 -6.488 -9.593 -3.776 33 H GLY 9 H GLY 9 -8.572 -5.879 -1.003 34 1HA GLY 9 2HA GLY 9 -10.262 -3.989 -2.453 35 2HA GLY 9 1HA GLY 9 -10.025 -4.065 -0.693 36 H TRP 10 H TRP 10 -7.212 -4.630 -1.318 37 HA TRP 10 HA TRP 10 -6.134 -1.950 -1.126 38 1HB TRP 10 2HB TRP 10 -4.790 -4.661 -0.919 39 2HB TRP 10 1HB TRP 10 -4.108 -3.121 -0.419 40 HD1 TRP 10 HD1 TRP 10 -7.016 -5.478 0.564 41 HE1 TRP 10 HE1 TRP 10 -7.391 -5.277 3.101 42 HE3 TRP 10 HE3 TRP 10 -3.632 -1.789 1.574 43 HZ2 TRP 10 HZ2 TRP 10 -6.369 -3.749 5.249 44 HZ3 TRP 10 HZ3 TRP 10 -3.387 -1.028 3.891 45 HH2 TRP 10 HH2 TRP 10 -4.724 -1.994 5.689 46 H GLU 11 H GLU 11 -4.449 -1.232 -2.526 47 HA GLU 11 HA GLU 11 -3.977 -2.882 -4.896 48 1HB GLU 11 2HB GLU 11 -3.993 -0.930 -6.330 49 2HB GLU 11 1HB GLU 11 -5.538 -1.036 -5.490 50 1HG GLU 11 2HG GLU 11 -5.052 0.746 -4.101 51 2HG GLU 11 1HG GLU 11 -3.315 0.602 -4.403 52 H LYS 12 H LYS 12 -1.874 -2.587 -5.798 53 HA LYS 12 HA LYS 12 0.010 -1.916 -3.720 54 1HB LYS 12 2HB LYS 12 0.150 -4.066 -4.981 55 2HB LYS 12 1HB LYS 12 0.433 -3.156 -6.457 56 1HG LYS 12 2HG LYS 12 2.166 -2.858 -4.074 57 2HG LYS 12 1HG LYS 12 2.442 -4.159 -5.231 58 1HD LYS 12 2HD LYS 12 2.445 -1.193 -5.832 59 2HD LYS 12 1HD LYS 12 3.877 -2.217 -5.689 60 1HE LYS 12 2HE LYS 12 3.005 -3.580 -7.595 61 2HE LYS 12 1HE LYS 12 1.706 -2.401 -7.778 62 1HZ LYS 12 1HZ LYS 12 4.618 -1.860 -8.043 63 2HZ LYS 12 2HZ LYS 12 3.397 -0.690 -8.157 64 3HZ LYS 12 3HZ LYS 12 3.489 -1.924 -9.309 65 H ARG 13 H ARG 13 0.728 0.136 -3.637 66 HA ARG 13 HA ARG 13 1.485 1.398 -6.184 67 1HB ARG 13 2HB ARG 13 0.234 2.772 -3.797 68 2HB ARG 13 1HB ARG 13 0.958 3.620 -5.157 69 1HG ARG 13 2HG ARG 13 -0.679 2.734 -6.664 70 2HG ARG 13 1HG ARG 13 -1.324 1.675 -5.410 71 1HD ARG 13 2HD ARG 13 -2.822 3.508 -5.605 72 2HD ARG 13 1HD ARG 13 -1.925 3.738 -4.113 73 HE ARG 13 HE ARG 13 -0.790 5.132 -6.352 74 1HH1 ARG 13 1HH1 ARG 13 -3.133 5.250 -3.767 75 2HH1 ARG 13 2HH1 ARG 13 -3.243 6.989 -3.753 76 1HH2 ARG 13 1HH2 ARG 13 -0.973 7.420 -6.389 77 2HH2 ARG 13 2HH2 ARG 13 -2.066 8.210 -5.285 78 H THR 14 H THR 14 3.314 2.679 -6.142 79 HA THR 14 HA THR 14 5.128 2.210 -3.874 80 HB THR 14 HB THR 14 6.629 2.983 -6.162 81 HG1 THR 14 HG1 THR 14 4.438 1.374 -6.746 82 1HG2 THR 14 1HG2 THR 14 7.697 0.834 -5.911 83 2HG2 THR 14 2HG2 THR 14 6.329 0.225 -4.977 84 3HG2 THR 14 3HG2 THR 14 7.353 1.499 -4.314 85 H ASP 15 H ASP 15 6.406 4.007 -3.200 86 HA ASP 15 HA ASP 15 5.459 6.574 -4.224 87 1HB ASP 15 2HB ASP 15 6.718 7.654 -2.445 88 2HB ASP 15 1HB ASP 15 5.709 6.398 -1.761 89 H SER 16 H SER 16 7.404 8.142 -4.868 90 HA SER 16 HA SER 16 7.171 7.413 -7.367 91 1HB SER 16 2HB SER 16 9.678 8.766 -6.375 92 2HB SER 16 1HB SER 16 8.969 8.913 -7.984 93 HG SER 16 HG SER 16 7.856 10.496 -7.175 94 H ASN 17 H ASN 17 10.313 6.566 -5.741 95 HA ASN 17 HA ASN 17 10.844 4.966 -8.124 96 1HB ASN 17 2HB ASN 17 12.627 6.470 -7.338 97 2HB ASN 17 1HB ASN 17 12.691 5.590 -5.814 98 1HD2 ASN 17 1HD2 ASN 17 13.701 3.641 -5.721 99 2HD2 ASN 17 2HD2 ASN 17 14.639 2.981 -7.016 100 H GLY 18 H GLY 18 11.506 4.361 -4.678 101 1HA GLY 18 2HA GLY 18 11.660 1.543 -5.406 102 2HA GLY 18 1HA GLY 18 12.390 2.286 -4.009 103 H ARG 19 H ARG 19 9.807 3.501 -3.094 104 HA ARG 19 HA ARG 19 9.654 1.109 -1.427 105 1HB ARG 19 2HB ARG 19 10.295 3.361 -0.517 106 2HB ARG 19 1HB ARG 19 8.641 3.868 -0.816 107 1HG ARG 19 2HG ARG 19 7.883 2.022 0.684 108 2HG ARG 19 1HG ARG 19 9.577 1.771 1.115 109 1HD ARG 19 2HD ARG 19 8.121 4.394 1.396 110 2HD ARG 19 1HD ARG 19 8.304 3.227 2.699 111 HE ARG 19 HE ARG 19 10.669 3.664 2.677 112 1HH1 ARG 19 1HH1 ARG 19 8.790 5.778 0.615 113 2HH1 ARG 19 2HH1 ARG 19 9.939 7.089 0.699 114 1HH2 ARG 19 1HH2 ARG 19 12.193 5.409 2.798 115 2HH2 ARG 19 2HH2 ARG 19 11.840 6.887 1.946 116 H VAL 20 H VAL 20 8.050 -0.175 -1.454 117 HA VAL 20 HA VAL 20 5.506 0.633 -2.646 118 HB VAL 20 HB VAL 20 6.536 -1.329 -3.650 119 1HG1 VAL 20 1HG1 VAL 20 7.862 -2.125 -1.800 120 2HG1 VAL 20 2HG1 VAL 20 6.810 -3.417 -2.379 121 3HG1 VAL 20 3HG1 VAL 20 6.406 -2.549 -0.899 122 1HG2 VAL 20 1HG2 VAL 20 4.098 -2.042 -2.022 123 2HG2 VAL 20 2HG2 VAL 20 4.684 -2.931 -3.428 124 3HG2 VAL 20 3HG2 VAL 20 4.114 -1.272 -3.608 125 H TYR 21 H TYR 21 3.576 0.375 -1.615 126 HA TYR 21 HA TYR 21 3.479 -0.776 1.025 127 1HB TYR 21 2HB TYR 21 2.346 1.245 1.969 128 2HB TYR 21 1HB TYR 21 4.048 1.490 1.601 129 HD1 TYR 21 HD2 TYR 21 0.600 2.325 0.602 130 HD2 TYR 21 HD1 TYR 21 4.737 3.041 -0.128 131 HE1 TYR 21 HE2 TYR 21 0.023 4.291 -0.755 132 HE2 TYR 21 HE1 TYR 21 4.162 5.008 -1.485 133 HH TYR 21 HH TYR 21 1.076 6.396 -1.488 134 H PHE 22 H PHE 22 1.350 -1.315 1.692 135 HA PHE 22 HA PHE 22 -0.416 -1.685 -0.593 136 1HB PHE 22 2HB PHE 22 -0.546 -2.788 2.225 137 2HB PHE 22 1HB PHE 22 -1.683 -3.182 0.941 138 HD1 PHE 22 HD1 PHE 22 1.015 -2.971 -0.970 139 HD2 PHE 22 HD2 PHE 22 -0.345 -5.347 2.291 140 HE1 PHE 22 HE1 PHE 22 2.471 -4.810 -1.707 141 HE2 PHE 22 HE2 PHE 22 1.116 -7.187 1.558 142 HZ PHE 22 HZ PHE 22 2.523 -6.920 -0.442 143 H VAL 23 H VAL 23 -1.928 -0.273 -0.993 144 HA VAL 23 HA VAL 23 -2.840 1.471 1.182 145 HB VAL 23 HB VAL 23 -1.577 2.764 -0.325 146 1HG1 VAL 23 1HG1 VAL 23 -1.780 2.761 -2.698 147 2HG1 VAL 23 2HG1 VAL 23 -3.177 1.690 -2.642 148 3HG1 VAL 23 3HG1 VAL 23 -1.583 1.091 -2.171 149 1HG2 VAL 23 1HG2 VAL 23 -3.606 3.869 0.338 150 2HG2 VAL 23 2HG2 VAL 23 -4.499 3.118 -0.985 151 3HG2 VAL 23 3HG2 VAL 23 -3.233 4.297 -1.332 152 H ASN 24 H ASN 24 -4.922 1.540 1.649 153 HA ASN 24 HA ASN 24 -6.822 0.288 -0.225 154 1HB ASN 24 2HB ASN 24 -6.392 -1.007 1.870 155 2HB ASN 24 1HB ASN 24 -6.976 0.368 2.796 156 1HD2 ASN 24 1HD2 ASN 24 -7.927 -2.410 2.578 157 2HD2 ASN 24 2HD2 ASN 24 -9.595 -2.288 2.138 158 H HIS 25 H HIS 25 -8.233 1.710 -1.062 159 HA HIS 25 HA HIS 25 -8.342 4.396 0.007 160 1HB HIS 25 2HB HIS 25 -9.825 3.164 -2.324 161 2HB HIS 25 1HB HIS 25 -9.809 4.876 -1.919 162 HD1 HIS 25 HD1 HIS 25 -7.814 6.245 -2.731 163 HD2 HIS 25 HD2 HIS 25 -7.362 2.163 -3.328 164 HE1 HIS 25 HE1 HIS 25 -5.815 6.000 -4.230 165 HE2 HIS 25 HE2 HIS 25 -5.739 3.537 -4.785 166 H ASN 26 H ASN 26 -10.261 1.544 0.199 167 HA ASN 26 HA ASN 26 -12.779 2.690 0.727 168 1HB ASN 26 2HB ASN 26 -12.595 0.346 0.165 169 2HB ASN 26 1HB ASN 26 -11.579 0.044 1.568 170 1HD2 ASN 26 1HD2 ASN 26 -14.816 0.623 0.439 171 2HD2 ASN 26 2HD2 ASN 26 -15.612 0.167 1.908 172 H THR 27 H THR 27 -10.212 1.582 2.920 173 HA THR 27 HA THR 27 -11.552 2.821 5.172 174 HB THR 27 HB THR 27 -10.566 0.685 5.580 175 HG1 THR 27 HG1 THR 27 -9.754 2.946 6.913 176 1HG2 THR 27 1HG2 THR 27 -7.907 1.926 4.853 177 2HG2 THR 27 2HG2 THR 27 -8.777 0.724 3.901 178 3HG2 THR 27 3HG2 THR 27 -8.147 0.297 5.491 179 H ARG 28 H ARG 28 -9.166 3.608 2.869 180 HA ARG 28 HA ARG 28 -7.798 5.370 2.521 181 1HB ARG 28 2HB ARG 28 -9.304 6.644 4.813 182 2HB ARG 28 1HB ARG 28 -8.160 7.482 3.779 183 1HG ARG 28 2HG ARG 28 -9.679 6.787 1.841 184 2HG ARG 28 1HG ARG 28 -10.869 6.400 3.084 185 1HD ARG 28 2HD ARG 28 -11.365 8.596 2.444 186 2HD ARG 28 1HD ARG 28 -10.478 8.762 3.958 187 HE ARG 28 HE ARG 28 -9.245 9.152 1.303 188 1HH1 ARG 28 1HH1 ARG 28 -9.668 10.110 4.652 189 2HH1 ARG 28 2HH1 ARG 28 -8.553 11.435 4.522 190 1HH2 ARG 28 1HH2 ARG 28 -7.803 10.890 1.162 191 2HH2 ARG 28 2HH2 ARG 28 -7.481 11.860 2.572 192 H ILE 29 H ILE 29 -6.825 3.260 4.000 193 HA ILE 29 HA ILE 29 -4.928 4.630 5.793 194 HB ILE 29 HB ILE 29 -6.107 1.872 6.170 195 1HG1 ILE 29 2HG1 ILE 29 -7.567 3.700 6.919 196 2HG1 ILE 29 1HG1 ILE 29 -6.966 2.766 8.282 197 1HG2 ILE 29 1HG2 ILE 29 -3.900 3.248 7.694 198 2HG2 ILE 29 2HG2 ILE 29 -3.780 1.755 6.754 199 3HG2 ILE 29 3HG2 ILE 29 -4.733 1.797 8.240 200 1HD1 ILE 29 1HD1 ILE 29 -5.923 5.445 7.381 201 2HD1 ILE 29 2HD1 ILE 29 -5.326 4.509 8.753 202 3HD1 ILE 29 3HD1 ILE 29 -6.972 5.142 8.767 203 H THR 30 H THR 30 -2.852 4.360 5.268 204 HA THR 30 HA THR 30 -2.134 2.372 3.252 205 HB THR 30 HB THR 30 0.147 3.635 3.517 206 HG1 THR 30 HG1 THR 30 0.080 5.349 4.766 207 1HG2 THR 30 1HG2 THR 30 -2.257 4.973 2.281 208 2HG2 THR 30 2HG2 THR 30 -1.256 3.739 1.514 209 3HG2 THR 30 3HG2 THR 30 -0.574 5.322 1.894 210 H GLN 31 H GLN 31 -1.401 0.447 3.935 211 HA GLN 31 HA GLN 31 0.054 0.362 6.493 212 1HB GLN 31 2HB GLN 31 -1.941 -1.670 5.484 213 2HB GLN 31 1HB GLN 31 -0.954 -1.850 6.925 214 1HG GLN 31 2HG GLN 31 -2.026 0.141 7.885 215 2HG GLN 31 1HG GLN 31 -3.065 0.236 6.463 216 1HE2 GLN 31 1HE2 GLN 31 -4.924 -0.022 7.673 217 2HE2 GLN 31 2HE2 GLN 31 -5.377 -1.534 8.383 218 H TRP 32 H TRP 32 1.751 -1.077 6.665 219 HA TRP 32 HA TRP 32 3.023 -1.838 4.198 220 1HB TRP 32 2HB TRP 32 3.793 -2.346 7.083 221 2HB TRP 32 1HB TRP 32 4.792 -2.774 5.702 222 HD1 TRP 32 HD1 TRP 32 3.431 0.332 7.527 223 HE1 TRP 32 HE1 TRP 32 5.032 2.288 7.062 224 HE3 TRP 32 HE3 TRP 32 6.521 -1.935 4.143 225 HZ2 TRP 32 HZ2 TRP 32 7.300 2.813 5.464 226 HZ3 TRP 32 HZ3 TRP 32 8.386 -0.630 3.191 227 HH2 TRP 32 HH2 TRP 32 8.764 1.693 3.846 228 H GLU 33 H GLU 33 1.222 -3.426 6.732 229 HA GLU 33 HA GLU 33 2.126 -6.058 5.868 230 1HB GLU 33 2HB GLU 33 2.127 -5.320 8.286 231 2HB GLU 33 1HB GLU 33 0.373 -5.359 8.220 232 1HG GLU 33 2HG GLU 33 0.326 -7.691 7.940 233 2HG GLU 33 1HG GLU 33 2.048 -7.755 7.557 234 H ASP 34 H ASP 34 0.860 -7.558 4.970 235 HA ASP 34 HA ASP 34 -1.726 -6.709 3.960 236 1HB ASP 34 2HB ASP 34 -1.528 -8.956 2.706 237 2HB ASP 34 1HB ASP 34 -0.408 -7.668 2.274 238 HA PRO 35 HA PRO 35 -3.759 -8.887 7.316 239 1HB PRO 35 2HB PRO 35 -6.296 -8.323 6.291 240 2HB PRO 35 1HB PRO 35 -5.418 -7.369 7.485 241 1HG PRO 35 2HG PRO 35 -5.849 -6.849 4.623 242 2HG PRO 35 1HG PRO 35 -5.464 -5.727 5.929 243 1HD PRO 35 2HD PRO 35 -3.707 -6.580 3.969 244 2HD PRO 35 1HD PRO 35 -3.246 -5.852 5.517 245 1H GLU 101 1H GLU 101 13.033 0.081 8.274 246 2H GLU 101 2H GLU 101 12.010 0.609 9.518 247 3H GLU 101 3H GLU 101 13.276 -0.464 9.861 248 HA GLU 101 HA GLU 101 13.861 1.711 10.596 249 1HB GLU 101 2HB GLU 101 15.975 1.970 9.367 250 2HB GLU 101 1HB GLU 101 15.650 0.293 9.770 251 1HG GLU 101 2HG GLU 101 14.733 0.060 7.420 252 2HG GLU 101 1HG GLU 101 15.457 1.636 7.099 253 H GLU 102 H GLU 102 12.438 1.623 7.438 254 HA GLU 102 HA GLU 102 12.745 4.495 7.044 255 1HB GLU 102 2HB GLU 102 11.195 2.394 5.509 256 2HB GLU 102 1HB GLU 102 11.315 4.080 5.036 257 1HG GLU 102 2HG GLU 102 13.669 2.229 5.304 258 2HG GLU 102 1HG GLU 102 12.819 2.556 3.794 259 HA PRO 103 HA PRO 103 8.773 5.380 8.956 260 1HB PRO 103 2HB PRO 103 8.615 7.850 7.449 261 2HB PRO 103 1HB PRO 103 8.962 7.629 9.165 262 1HG PRO 103 2HG PRO 103 10.796 8.525 7.348 263 2HG PRO 103 1HG PRO 103 11.225 7.671 8.840 264 1HD PRO 103 2HD PRO 103 11.047 6.625 6.039 265 2HD PRO 103 1HD PRO 103 12.243 6.268 7.304 266 HA PRO 104 HA PRO 104 5.862 4.427 5.664 267 1HB PRO 104 2HB PRO 104 3.563 4.757 7.025 268 2HB PRO 104 1HB PRO 104 4.627 3.377 7.312 269 1HG PRO 104 2HG PRO 104 4.317 5.893 8.897 270 2HG PRO 104 1HG PRO 104 4.522 4.225 9.464 271 1HD PRO 104 2HD PRO 104 6.549 6.072 9.346 272 2HD PRO 104 1HD PRO 104 6.798 4.317 9.278 273 HA PRO 105 HA PRO 105 4.528 8.480 4.290 274 1HB PRO 105 2HB PRO 105 2.927 7.232 2.242 275 2HB PRO 105 1HB PRO 105 4.457 8.085 2.068 276 1HG PRO 105 2HG PRO 105 4.146 5.386 1.669 277 2HG PRO 105 1HG PRO 105 5.677 6.156 2.114 278 1HD PRO 105 2HD PRO 105 3.714 4.694 3.833 279 2HD PRO 105 1HD PRO 105 5.491 4.680 3.884 280 HA PRO 106 HA PRO 106 0.398 8.717 5.979 281 1HB PRO 106 2HB PRO 106 0.119 11.369 4.871 282 2HB PRO 106 1HB PRO 106 0.385 10.904 6.551 283 1HG PRO 106 2HG PRO 106 2.237 12.216 5.021 284 2HG PRO 106 1HG PRO 106 2.654 11.180 6.396 285 1HD PRO 106 2HD PRO 106 2.726 10.576 3.467 286 2HD PRO 106 1HD PRO 106 3.874 10.113 4.744 287 H TYR 107 H TYR 107 -1.733 8.546 5.243 288 HA TYR 107 HA TYR 107 -2.061 8.151 2.412 289 1HB TYR 107 2HB TYR 107 -3.279 6.734 4.073 290 2HB TYR 107 1HB TYR 107 -4.206 8.153 4.552 291 HD1 TYR 107 HD2 TYR 107 -5.631 9.303 2.780 292 HD2 TYR 107 HD1 TYR 107 -3.974 5.424 2.243 293 HE1 TYR 107 HE2 TYR 107 -7.250 8.867 0.988 294 HE2 TYR 107 HE1 TYR 107 -5.591 4.981 0.442 295 HH TYR 107 HH TYR 107 -7.285 7.337 -1.088 296 H GLU 108 H GLU 108 -2.262 9.795 1.087 297 HA GLU 108 HA GLU 108 -3.834 12.132 1.947 298 1HB GLU 108 2HB GLU 108 -1.401 12.535 1.445 299 2HB GLU 108 1HB GLU 108 -1.712 12.035 -0.210 300 1HG GLU 108 2HG GLU 108 -1.732 14.384 -0.226 301 2HG GLU 108 1HG GLU 108 -3.420 13.886 -0.329 302 H ASP 109 H ASP 109 -2.925 10.171 -0.872 303 HA ASP 109 HA ASP 109 -5.683 10.301 -1.838 304 1HB ASP 109 2HB ASP 109 -4.647 11.923 -3.217 305 2HB ASP 109 1HB ASP 109 -3.192 10.949 -3.413 Start of MODEL 9 1 HA PRO 5 HA PRO 5 -1.142 -11.655 -3.353 2 1HB PRO 5 2HB PRO 5 0.598 -11.473 -1.331 3 2HB PRO 5 1HB PRO 5 1.114 -12.007 -2.937 4 1HG PRO 5 2HG PRO 5 1.401 -9.317 -1.653 5 2HG PRO 5 1HG PRO 5 2.581 -10.235 -2.605 6 1HD PRO 5 2HD PRO 5 1.023 -8.198 -3.611 7 2HD PRO 5 1HD PRO 5 1.718 -9.505 -4.592 8 H LEU 6 H LEU 6 -2.715 -9.367 -3.251 9 HA LEU 6 HA LEU 6 -3.267 -9.211 -0.395 10 1HB LEU 6 2HB LEU 6 -3.935 -6.772 -0.676 11 2HB LEU 6 1HB LEU 6 -2.232 -7.134 -0.595 12 HG LEU 6 HG LEU 6 -2.885 -5.310 -2.193 13 1HD1 LEU 6 1HD1 LEU 6 -1.468 -7.686 -3.381 14 2HD1 LEU 6 2HD1 LEU 6 -0.743 -6.430 -2.381 15 3HD1 LEU 6 3HD1 LEU 6 -1.387 -6.025 -3.973 16 1HD2 LEU 6 1HD2 LEU 6 -3.987 -7.579 -3.837 17 2HD2 LEU 6 2HD2 LEU 6 -3.755 -5.916 -4.376 18 3HD2 LEU 6 3HD2 LEU 6 -4.920 -6.276 -3.101 19 HA PRO 7 HA PRO 7 -7.512 -9.515 -1.801 20 1HB PRO 7 2HB PRO 7 -8.716 -9.185 0.593 21 2HB PRO 7 1HB PRO 7 -7.840 -10.668 0.205 22 1HG PRO 7 2HG PRO 7 -7.087 -8.460 2.026 23 2HG PRO 7 1HG PRO 7 -6.563 -10.153 2.023 24 1HD PRO 7 2HD PRO 7 -5.168 -7.880 0.995 25 2HD PRO 7 1HD PRO 7 -4.653 -9.573 0.954 26 HA PRO 8 HA PRO 8 -7.020 -5.287 -2.129 27 1HB PRO 8 2HB PRO 8 -8.440 -4.930 -4.496 28 2HB PRO 8 1HB PRO 8 -6.783 -5.515 -4.346 29 1HG PRO 8 2HG PRO 8 -9.073 -6.972 -5.215 30 2HG PRO 8 1HG PRO 8 -7.428 -7.583 -4.981 31 1HD PRO 8 2HD PRO 8 -9.790 -7.804 -3.216 32 2HD PRO 8 1HD PRO 8 -8.345 -8.833 -3.303 33 H GLY 9 H GLY 9 -8.641 -4.869 -0.200 34 1HA GLY 9 2HA GLY 9 -9.912 -2.454 -1.253 35 2HA GLY 9 1HA GLY 9 -9.473 -2.772 0.436 36 H TRP 10 H TRP 10 -7.033 -3.953 -0.597 37 HA TRP 10 HA TRP 10 -5.190 -1.769 -0.399 38 1HB TRP 10 2HB TRP 10 -4.779 -4.746 -0.850 39 2HB TRP 10 1HB TRP 10 -3.584 -3.606 -0.246 40 HD1 TRP 10 HD1 TRP 10 -5.998 -6.103 0.890 41 HE1 TRP 10 HE1 TRP 10 -6.396 -5.934 3.424 42 HE3 TRP 10 HE3 TRP 10 -3.822 -1.601 1.713 43 HZ2 TRP 10 HZ2 TRP 10 -5.858 -4.112 5.504 44 HZ3 TRP 10 HZ3 TRP 10 -3.829 -0.704 3.964 45 HH2 TRP 10 HH2 TRP 10 -4.806 -1.929 5.845 46 H GLU 11 H GLU 11 -3.497 -1.449 -2.054 47 HA GLU 11 HA GLU 11 -3.811 -2.771 -4.551 48 1HB GLU 11 2HB GLU 11 -4.118 -0.680 -5.861 49 2HB GLU 11 1HB GLU 11 -5.527 -1.096 -4.892 50 1HG GLU 11 2HG GLU 11 -4.739 0.478 -3.183 51 2HG GLU 11 1HG GLU 11 -3.473 0.997 -4.296 52 H LYS 12 H LYS 12 -1.873 -2.457 -5.750 53 HA LYS 12 HA LYS 12 0.138 -1.995 -3.747 54 1HB LYS 12 2HB LYS 12 -0.012 -4.140 -4.975 55 2HB LYS 12 1HB LYS 12 0.318 -3.284 -6.479 56 1HG LYS 12 2HG LYS 12 2.116 -3.075 -4.160 57 2HG LYS 12 1HG LYS 12 2.238 -4.469 -5.243 58 1HD LYS 12 2HD LYS 12 2.476 -1.563 -6.058 59 2HD LYS 12 1HD LYS 12 3.842 -2.668 -5.825 60 1HE LYS 12 2HE LYS 12 2.714 -4.149 -7.584 61 2HE LYS 12 1HE LYS 12 1.708 -2.749 -7.945 62 1HZ LYS 12 1HZ LYS 12 3.574 -2.798 -9.436 63 2HZ LYS 12 2HZ LYS 12 4.662 -2.898 -8.148 64 3HZ LYS 12 3HZ LYS 12 3.769 -1.487 -8.376 65 H ARG 13 H ARG 13 0.686 0.111 -3.656 66 HA ARG 13 HA ARG 13 1.528 1.353 -6.189 67 1HB ARG 13 2HB ARG 13 0.314 2.738 -3.794 68 2HB ARG 13 1HB ARG 13 1.010 3.563 -5.175 69 1HG ARG 13 2HG ARG 13 -0.689 2.459 -6.619 70 2HG ARG 13 1HG ARG 13 -1.438 1.808 -5.159 71 1HD ARG 13 2HD ARG 13 -1.640 4.184 -4.338 72 2HD ARG 13 1HD ARG 13 -1.131 4.702 -5.947 73 HE ARG 13 HE ARG 13 -3.393 2.890 -5.903 74 1HH1 ARG 13 1HH1 ARG 13 -2.406 6.270 -5.813 75 2HH1 ARG 13 2HH1 ARG 13 -3.919 6.840 -6.437 76 1HH2 ARG 13 1HH2 ARG 13 -5.363 3.634 -6.663 77 2HH2 ARG 13 2HH2 ARG 13 -5.618 5.339 -6.931 78 H THR 14 H THR 14 3.474 2.251 -6.264 79 HA THR 14 HA THR 14 5.234 2.085 -3.957 80 HB THR 14 HB THR 14 6.593 3.347 -6.069 81 HG1 THR 14 HG1 THR 14 5.831 2.536 -7.896 82 1HG2 THR 14 1HG2 THR 14 7.502 1.613 -4.568 83 2HG2 THR 14 2HG2 THR 14 7.837 1.278 -6.266 84 3HG2 THR 14 3HG2 THR 14 6.555 0.397 -5.430 85 H ASP 15 H ASP 15 6.178 3.954 -2.990 86 HA ASP 15 HA ASP 15 4.994 6.484 -3.841 87 1HB ASP 15 2HB ASP 15 6.111 7.551 -1.968 88 2HB ASP 15 1HB ASP 15 5.248 6.138 -1.387 89 H SER 16 H SER 16 6.686 8.273 -4.326 90 HA SER 16 HA SER 16 6.745 7.725 -6.868 91 1HB SER 16 2HB SER 16 8.633 9.414 -7.147 92 2HB SER 16 1HB SER 16 7.216 9.926 -6.233 93 HG SER 16 HG SER 16 8.345 9.753 -4.364 94 H ASN 17 H ASN 17 9.808 7.031 -5.028 95 HA ASN 17 HA ASN 17 10.825 5.958 -7.546 96 1HB ASN 17 2HB ASN 17 12.285 7.460 -6.270 97 2HB ASN 17 1HB ASN 17 12.270 6.324 -4.924 98 1HD2 ASN 17 1HD2 ASN 17 14.490 6.066 -5.005 99 2HD2 ASN 17 2HD2 ASN 17 15.271 5.158 -6.258 100 H GLY 18 H GLY 18 11.249 4.771 -4.228 101 1HA GLY 18 2HA GLY 18 11.742 2.162 -5.416 102 2HA GLY 18 1HA GLY 18 12.238 2.684 -3.827 103 H ARG 19 H ARG 19 9.641 3.442 -2.849 104 HA ARG 19 HA ARG 19 9.494 0.715 -1.823 105 1HB ARG 19 2HB ARG 19 10.132 2.323 -0.241 106 2HB ARG 19 1HB ARG 19 8.846 3.418 -0.707 107 1HG ARG 19 2HG ARG 19 7.211 1.778 0.202 108 2HG ARG 19 1HG ARG 19 8.581 0.853 0.829 109 1HD ARG 19 2HD ARG 19 7.431 2.573 2.375 110 2HD ARG 19 1HD ARG 19 9.198 2.531 2.315 111 HE ARG 19 HE ARG 19 7.963 4.378 0.448 112 1HH1 ARG 19 1HH1 ARG 19 9.363 3.944 3.632 113 2HH1 ARG 19 2HH1 ARG 19 9.645 5.640 3.883 114 1HH2 ARG 19 1HH2 ARG 19 8.392 6.599 0.739 115 2HH2 ARG 19 2HH2 ARG 19 9.104 7.147 2.233 116 H VAL 20 H VAL 20 7.818 -0.560 -1.949 117 HA VAL 20 HA VAL 20 5.241 0.526 -2.775 118 HB VAL 20 HB VAL 20 5.910 -1.426 -4.034 119 1HG1 VAL 20 1HG1 VAL 20 6.055 -2.846 -1.380 120 2HG1 VAL 20 2HG1 VAL 20 7.410 -2.462 -2.441 121 3HG1 VAL 20 3HG1 VAL 20 6.184 -3.619 -2.962 122 1HG2 VAL 20 1HG2 VAL 20 3.954 -2.870 -3.649 123 2HG2 VAL 20 2HG2 VAL 20 3.516 -1.163 -3.587 124 3HG2 VAL 20 3HG2 VAL 20 3.681 -2.086 -2.095 125 H TYR 21 H TYR 21 3.451 0.363 -1.612 126 HA TYR 21 HA TYR 21 3.402 -1.014 0.910 127 1HB TYR 21 2HB TYR 21 2.450 0.993 2.073 128 2HB TYR 21 1HB TYR 21 4.153 1.139 1.658 129 HD1 TYR 21 HD2 TYR 21 0.731 2.227 0.719 130 HD2 TYR 21 HD1 TYR 21 4.914 2.838 0.198 131 HE1 TYR 21 HE2 TYR 21 0.275 4.338 -0.463 132 HE2 TYR 21 HE1 TYR 21 4.469 4.940 -0.973 133 HH TYR 21 HH TYR 21 2.697 6.024 -2.203 134 H PHE 22 H PHE 22 1.222 -1.393 1.666 135 HA PHE 22 HA PHE 22 -0.485 -1.708 -0.676 136 1HB PHE 22 2HB PHE 22 -0.629 -2.897 2.110 137 2HB PHE 22 1HB PHE 22 -1.865 -3.148 0.883 138 HD1 PHE 22 HD2 PHE 22 1.553 -2.953 -0.288 139 HD2 PHE 22 HD1 PHE 22 -1.455 -5.601 1.178 140 HE1 PHE 22 HE2 PHE 22 2.811 -4.869 -1.171 141 HE2 PHE 22 HE1 PHE 22 -0.191 -7.515 0.286 142 HZ PHE 22 HZ PHE 22 1.944 -7.151 -0.882 143 H VAL 23 H VAL 23 -1.444 0.136 -1.044 144 HA VAL 23 HA VAL 23 -2.449 1.744 1.148 145 HB VAL 23 HB VAL 23 -1.267 3.037 -0.412 146 1HG1 VAL 23 1HG1 VAL 23 -1.102 1.476 -2.242 147 2HG1 VAL 23 2HG1 VAL 23 -1.724 3.015 -2.847 148 3HG1 VAL 23 3HG1 VAL 23 -2.821 1.662 -2.594 149 1HG2 VAL 23 1HG2 VAL 23 -4.162 3.360 -1.173 150 2HG2 VAL 23 2HG2 VAL 23 -2.891 4.569 -1.356 151 3HG2 VAL 23 3HG2 VAL 23 -3.395 4.048 0.253 152 H ASN 24 H ASN 24 -4.421 1.487 1.855 153 HA ASN 24 HA ASN 24 -6.393 0.140 0.168 154 1HB ASN 24 2HB ASN 24 -5.899 -0.644 2.520 155 2HB ASN 24 1HB ASN 24 -6.600 0.860 3.099 156 1HD2 ASN 24 1HD2 ASN 24 -7.364 -1.964 3.455 157 2HD2 ASN 24 2HD2 ASN 24 -9.019 -2.059 2.975 158 H HIS 25 H HIS 25 -7.488 1.496 -1.082 159 HA HIS 25 HA HIS 25 -7.939 4.224 -0.335 160 1HB HIS 25 2HB HIS 25 -8.453 2.566 -2.730 161 2HB HIS 25 1HB HIS 25 -9.527 3.942 -2.493 162 HD1 HIS 25 HD1 HIS 25 -8.725 5.875 -3.780 163 HD2 HIS 25 HD2 HIS 25 -5.565 3.653 -2.255 164 HE1 HIS 25 HE1 HIS 25 -6.650 7.097 -4.479 165 HE2 HIS 25 HE2 HIS 25 -4.789 5.923 -3.255 166 H ASN 26 H ASN 26 -9.651 1.293 0.112 167 HA ASN 26 HA ASN 26 -12.255 2.416 0.442 168 1HB ASN 26 2HB ASN 26 -11.947 0.018 -0.010 169 2HB ASN 26 1HB ASN 26 -11.076 -0.166 1.511 170 1HD2 ASN 26 1HD2 ASN 26 -12.490 -1.643 2.369 171 2HD2 ASN 26 2HD2 ASN 26 -14.092 -1.227 2.861 172 H THR 27 H THR 27 -9.687 1.441 2.725 173 HA THR 27 HA THR 27 -11.158 2.627 4.939 174 HB THR 27 HB THR 27 -9.402 1.817 6.361 175 HG1 THR 27 HG1 THR 27 -7.581 0.801 5.508 176 1HG2 THR 27 1HG2 THR 27 -11.149 0.230 5.765 177 2HG2 THR 27 2HG2 THR 27 -9.604 -0.603 5.933 178 3HG2 THR 27 3HG2 THR 27 -10.243 -0.248 4.328 179 H ARG 28 H ARG 28 -8.694 3.479 2.729 180 HA ARG 28 HA ARG 28 -7.563 5.408 2.331 181 1HB ARG 28 2HB ARG 28 -9.027 6.519 4.734 182 2HB ARG 28 1HB ARG 28 -8.097 7.457 3.571 183 1HG ARG 28 2HG ARG 28 -9.676 7.125 1.878 184 2HG ARG 28 1HG ARG 28 -10.451 5.790 2.739 185 1HD ARG 28 2HD ARG 28 -10.479 8.708 3.491 186 2HD ARG 28 1HD ARG 28 -11.846 7.737 2.938 187 HE ARG 28 HE ARG 28 -11.069 6.397 5.122 188 1HH1 ARG 28 1HH1 ARG 28 -11.719 9.794 4.599 189 2HH1 ARG 28 2HH1 ARG 28 -12.142 10.104 6.255 190 1HH2 ARG 28 1HH2 ARG 28 -11.639 6.804 7.306 191 2HH2 ARG 28 2HH2 ARG 28 -12.078 8.413 7.782 192 H ILE 29 H ILE 29 -6.577 3.265 3.984 193 HA ILE 29 HA ILE 29 -4.678 4.772 5.659 194 HB ILE 29 HB ILE 29 -5.817 2.017 6.170 195 1HG1 ILE 29 2HG1 ILE 29 -5.974 4.578 7.776 196 2HG1 ILE 29 1HG1 ILE 29 -7.277 3.900 6.803 197 1HG2 ILE 29 1HG2 ILE 29 -3.499 1.935 6.751 198 2HG2 ILE 29 2HG2 ILE 29 -4.434 2.072 8.243 199 3HG2 ILE 29 3HG2 ILE 29 -3.606 3.486 7.592 200 1HD1 ILE 29 1HD1 ILE 29 -7.612 3.421 9.155 201 2HD1 ILE 29 2HD1 ILE 29 -6.039 2.626 9.232 202 3HD1 ILE 29 3HD1 ILE 29 -7.331 1.934 8.251 203 H THR 30 H THR 30 -2.579 4.439 5.307 204 HA THR 30 HA THR 30 -1.769 2.610 3.191 205 HB THR 30 HB THR 30 0.489 3.845 3.706 206 HG1 THR 30 HG1 THR 30 0.226 5.788 4.765 207 1HG2 THR 30 1HG2 THR 30 -0.157 5.670 2.219 208 2HG2 THR 30 2HG2 THR 30 -1.862 5.320 2.506 209 3HG2 THR 30 3HG2 THR 30 -0.850 4.145 1.664 210 H GLN 31 H GLN 31 -1.353 0.579 3.850 211 HA GLN 31 HA GLN 31 0.174 0.232 6.343 212 1HB GLN 31 2HB GLN 31 -2.100 -1.490 5.340 213 2HB GLN 31 1HB GLN 31 -1.048 -1.915 6.676 214 1HG GLN 31 2HG GLN 31 -1.789 0.171 7.823 215 2HG GLN 31 1HG GLN 31 -2.977 0.374 6.539 216 1HE2 GLN 31 1HE2 GLN 31 -4.704 0.189 7.948 217 2HE2 GLN 31 2HE2 GLN 31 -5.168 -1.315 8.657 218 H TRP 32 H TRP 32 1.634 -1.476 6.421 219 HA TRP 32 HA TRP 32 2.665 -2.353 3.841 220 1HB TRP 32 2HB TRP 32 3.635 -3.013 6.642 221 2HB TRP 32 1HB TRP 32 4.501 -3.318 5.144 222 HD1 TRP 32 HD1 TRP 32 3.215 -0.274 7.176 223 HE1 TRP 32 HE1 TRP 32 4.896 1.647 6.845 224 HE3 TRP 32 HE3 TRP 32 6.390 -2.531 3.851 225 HZ2 TRP 32 HZ2 TRP 32 7.261 2.132 5.382 226 HZ3 TRP 32 HZ3 TRP 32 8.339 -1.271 3.040 227 HH2 TRP 32 HH2 TRP 32 8.766 1.014 3.789 228 H GLU 33 H GLU 33 0.256 -3.286 5.791 229 HA GLU 33 HA GLU 33 0.891 -6.105 6.093 230 1HB GLU 33 2HB GLU 33 -0.096 -4.584 7.898 231 2HB GLU 33 1HB GLU 33 -1.598 -4.663 6.989 232 1HG GLU 33 2HG GLU 33 -1.794 -6.271 8.679 233 2HG GLU 33 1HG GLU 33 -1.450 -7.173 7.201 234 H ASP 34 H ASP 34 -0.076 -7.725 4.970 235 HA ASP 34 HA ASP 34 -2.480 -7.069 3.423 236 1HB ASP 34 2HB ASP 34 -1.915 -9.107 2.061 237 2HB ASP 34 1HB ASP 34 -0.801 -7.765 1.877 238 HA PRO 35 HA PRO 35 -4.397 -9.426 6.859 239 1HB PRO 35 2HB PRO 35 -6.614 -8.889 4.951 240 2HB PRO 35 1HB PRO 35 -6.567 -8.692 6.702 241 1HG PRO 35 2HG PRO 35 -6.368 -6.617 4.939 242 2HG PRO 35 1HG PRO 35 -5.694 -6.597 6.568 243 1HD PRO 35 2HD PRO 35 -4.313 -6.672 4.011 244 2HD PRO 35 1HD PRO 35 -3.658 -6.366 5.625 245 1H GLU 101 1H GLU 101 13.990 -1.721 8.491 246 2H GLU 101 2H GLU 101 14.700 -0.289 7.921 247 3H GLU 101 3H GLU 101 13.203 -0.790 7.313 248 HA GLU 101 HA GLU 101 12.152 -0.455 9.416 249 1HB GLU 101 2HB GLU 101 14.147 -1.023 10.784 250 2HB GLU 101 1HB GLU 101 14.865 0.518 10.345 251 1HG GLU 101 2HG GLU 101 13.056 1.698 11.463 252 2HG GLU 101 1HG GLU 101 12.301 0.160 11.880 253 H GLU 102 H GLU 102 10.917 1.057 8.523 254 HA GLU 102 HA GLU 102 11.877 3.784 8.394 255 1HB GLU 102 2HB GLU 102 11.179 4.056 6.026 256 2HB GLU 102 1HB GLU 102 12.543 2.963 6.216 257 1HG GLU 102 2HG GLU 102 10.695 1.124 6.250 258 2HG GLU 102 1HG GLU 102 9.729 2.362 5.453 259 HA PRO 103 HA PRO 103 7.628 4.391 9.487 260 1HB PRO 103 2HB PRO 103 7.372 7.035 9.046 261 2HB PRO 103 1HB PRO 103 8.353 6.397 10.370 262 1HG PRO 103 2HG PRO 103 9.211 7.434 7.702 263 2HG PRO 103 1HG PRO 103 9.950 7.683 9.295 264 1HD PRO 103 2HD PRO 103 10.854 5.863 7.451 265 2HD PRO 103 1HD PRO 103 11.101 5.712 9.202 266 HA PRO 104 HA PRO 104 5.342 4.217 5.677 267 1HB PRO 104 2HB PRO 104 2.835 4.326 6.657 268 2HB PRO 104 1HB PRO 104 3.872 2.916 6.884 269 1HG PRO 104 2HG PRO 104 3.228 5.120 8.791 270 2HG PRO 104 1HG PRO 104 3.387 3.381 9.095 271 1HD PRO 104 2HD PRO 104 5.348 5.234 9.632 272 2HD PRO 104 1HD PRO 104 5.654 3.514 9.332 273 HA PRO 105 HA PRO 105 4.316 8.422 4.628 274 1HB PRO 105 2HB PRO 105 2.984 7.457 2.241 275 2HB PRO 105 1HB PRO 105 4.549 8.257 2.374 276 1HG PRO 105 2HG PRO 105 4.245 5.648 1.657 277 2HG PRO 105 1HG PRO 105 5.691 6.286 2.456 278 1HD PRO 105 2HD PRO 105 3.388 4.776 3.630 279 2HD PRO 105 1HD PRO 105 5.125 4.622 3.967 280 HA PRO 106 HA PRO 106 0.051 8.827 5.807 281 1HB PRO 106 2HB PRO 106 0.040 11.555 4.855 282 2HB PRO 106 1HB PRO 106 0.115 10.970 6.519 283 1HG PRO 106 2HG PRO 106 2.187 12.246 5.274 284 2HG PRO 106 1HG PRO 106 2.401 11.082 6.592 285 1HD PRO 106 2HD PRO 106 2.707 10.682 3.638 286 2HD PRO 106 1HD PRO 106 3.707 10.063 4.970 287 H TYR 107 H TYR 107 -2.034 9.002 4.917 288 HA TYR 107 HA TYR 107 -2.061 8.338 2.116 289 1HB TYR 107 2HB TYR 107 -3.491 7.070 3.606 290 2HB TYR 107 1HB TYR 107 -4.313 8.533 4.132 291 HD1 TYR 107 HD2 TYR 107 -3.957 6.088 1.436 292 HD2 TYR 107 HD1 TYR 107 -5.966 9.614 2.693 293 HE1 TYR 107 HE2 TYR 107 -5.609 5.781 -0.364 294 HE2 TYR 107 HE1 TYR 107 -7.610 9.330 0.895 295 HH TYR 107 HH TYR 107 -7.586 8.140 -1.446 296 H GLU 108 H GLU 108 -1.762 9.991 0.795 297 HA GLU 108 HA GLU 108 -3.755 12.160 0.885 298 1HB GLU 108 2HB GLU 108 -1.419 12.933 1.352 299 2HB GLU 108 1HB GLU 108 -0.944 12.325 -0.229 300 1HG GLU 108 2HG GLU 108 -2.753 13.878 -1.161 301 2HG GLU 108 1HG GLU 108 -2.738 14.638 0.430 302 H ASP 109 H ASP 109 -2.621 9.453 -0.697 303 HA ASP 109 HA ASP 109 -3.519 10.413 -3.325 304 1HB ASP 109 2HB ASP 109 -1.082 9.825 -3.137 305 2HB ASP 109 1HB ASP 109 -1.565 8.166 -2.800 Start of MODEL 10 1 HA PRO 5 HA PRO 5 0.343 -10.359 -2.465 2 1HB PRO 5 2HB PRO 5 -1.756 -12.307 -2.325 3 2HB PRO 5 1HB PRO 5 -0.624 -12.022 -3.645 4 1HG PRO 5 2HG PRO 5 -0.670 -14.293 -2.087 5 2HG PRO 5 1HG PRO 5 0.733 -13.727 -3.005 6 1HD PRO 5 2HD PRO 5 0.136 -13.452 -0.094 7 2HD PRO 5 1HD PRO 5 1.688 -13.743 -0.910 8 H LEU 6 H LEU 6 -1.700 -9.258 -2.380 9 HA LEU 6 HA LEU 6 -2.742 -9.081 0.346 10 1HB LEU 6 2HB LEU 6 -3.658 -6.828 -0.335 11 2HB LEU 6 1HB LEU 6 -1.926 -6.943 -0.189 12 HG LEU 6 HG LEU 6 -2.661 -5.481 -2.055 13 1HD1 LEU 6 1HD1 LEU 6 -1.217 -6.418 -3.797 14 2HD1 LEU 6 2HD1 LEU 6 -1.184 -7.959 -2.940 15 3HD1 LEU 6 3HD1 LEU 6 -0.481 -6.524 -2.196 16 1HD2 LEU 6 1HD2 LEU 6 -4.695 -6.632 -2.712 17 2HD2 LEU 6 2HD2 LEU 6 -3.759 -8.017 -3.271 18 3HD2 LEU 6 3HD2 LEU 6 -3.602 -6.462 -4.086 19 HA PRO 7 HA PRO 7 -6.811 -10.156 -1.250 20 1HB PRO 7 2HB PRO 7 -8.210 -9.683 1.004 21 2HB PRO 7 1HB PRO 7 -7.116 -11.063 0.887 22 1HG PRO 7 2HG PRO 7 -6.774 -8.500 2.352 23 2HG PRO 7 1HG PRO 7 -6.120 -10.107 2.714 24 1HD PRO 7 2HD PRO 7 -4.780 -7.959 1.453 25 2HD PRO 7 1HD PRO 7 -4.190 -9.619 1.643 26 HA PRO 8 HA PRO 8 -6.824 -5.962 -2.101 27 1HB PRO 8 2HB PRO 8 -7.970 -5.922 -4.541 28 2HB PRO 8 1HB PRO 8 -6.392 -6.646 -4.222 29 1HG PRO 8 2HG PRO 8 -8.986 -7.949 -4.764 30 2HG PRO 8 1HG PRO 8 -7.348 -8.565 -5.013 31 1HD PRO 8 2HD PRO 8 -9.125 -9.142 -2.855 32 2HD PRO 8 1HD PRO 8 -7.447 -9.688 -3.054 33 H GLY 9 H GLY 9 -8.565 -5.582 -0.303 34 1HA GLY 9 2HA GLY 9 -10.144 -3.507 -1.608 35 2HA GLY 9 1HA GLY 9 -9.729 -3.602 0.114 36 H TRP 10 H TRP 10 -7.075 -4.465 -0.786 37 HA TRP 10 HA TRP 10 -5.671 -1.971 -0.612 38 1HB TRP 10 2HB TRP 10 -4.688 -4.836 -0.847 39 2HB TRP 10 1HB TRP 10 -3.768 -3.455 -0.255 40 HD1 TRP 10 HD1 TRP 10 -5.712 -6.299 0.936 41 HE1 TRP 10 HE1 TRP 10 -6.348 -6.031 3.414 42 HE3 TRP 10 HE3 TRP 10 -4.563 -1.395 1.489 43 HZ2 TRP 10 HZ2 TRP 10 -6.341 -3.986 5.348 44 HZ3 TRP 10 HZ3 TRP 10 -4.910 -0.359 3.651 45 HH2 TRP 10 HH2 TRP 10 -5.771 -1.619 5.567 46 H GLU 11 H GLU 11 -4.138 -1.296 -2.122 47 HA GLU 11 HA GLU 11 -3.936 -2.791 -4.629 48 1HB GLU 11 2HB GLU 11 -3.790 -0.593 -5.819 49 2HB GLU 11 1HB GLU 11 -5.366 -0.883 -5.088 50 1HG GLU 11 2HG GLU 11 -4.448 0.394 -3.088 51 2HG GLU 11 1HG GLU 11 -3.191 0.953 -4.187 52 H LYS 12 H LYS 12 -1.859 -2.559 -5.647 53 HA LYS 12 HA LYS 12 0.144 -2.273 -3.566 54 1HB LYS 12 2HB LYS 12 -0.116 -4.428 -4.774 55 2HB LYS 12 1HB LYS 12 0.276 -3.609 -6.279 56 1HG LYS 12 2HG LYS 12 2.236 -4.699 -5.558 57 2HG LYS 12 1HG LYS 12 2.435 -2.970 -5.252 58 1HD LYS 12 2HD LYS 12 2.011 -3.219 -2.941 59 2HD LYS 12 1HD LYS 12 1.442 -4.877 -3.159 60 1HE LYS 12 2HE LYS 12 4.264 -3.956 -3.685 61 2HE LYS 12 1HE LYS 12 3.731 -4.720 -2.190 62 1HZ LYS 12 1HZ LYS 12 3.159 -6.701 -3.428 63 2HZ LYS 12 2HZ LYS 12 4.780 -6.289 -3.712 64 3HZ LYS 12 3HZ LYS 12 3.604 -5.962 -4.893 65 H ARG 13 H ARG 13 0.649 -0.097 -3.559 66 HA ARG 13 HA ARG 13 1.515 1.060 -6.130 67 1HB ARG 13 2HB ARG 13 0.134 2.445 -3.835 68 2HB ARG 13 1HB ARG 13 0.834 3.267 -5.221 69 1HG ARG 13 2HG ARG 13 -0.702 1.949 -6.682 70 2HG ARG 13 1HG ARG 13 -1.488 1.357 -5.216 71 1HD ARG 13 2HD ARG 13 -2.666 3.280 -6.191 72 2HD ARG 13 1HD ARG 13 -2.057 3.616 -4.571 73 HE ARG 13 HE ARG 13 -0.183 4.444 -6.524 74 1HH1 ARG 13 1HH1 ARG 13 -3.249 5.332 -5.124 75 2HH1 ARG 13 2HH1 ARG 13 -3.044 7.036 -5.397 76 1HH2 ARG 13 1HH2 ARG 13 0.100 6.678 -6.928 77 2HH2 ARG 13 2HH2 ARG 13 -1.167 7.791 -6.496 78 H THR 14 H THR 14 3.266 2.341 -6.182 79 HA THR 14 HA THR 14 5.128 2.184 -3.957 80 HB THR 14 HB THR 14 6.464 3.544 -5.910 81 HG1 THR 14 HG1 THR 14 5.813 2.051 -7.805 82 1HG2 THR 14 1HG2 THR 14 7.217 1.506 -4.701 83 2HG2 THR 14 2HG2 THR 14 7.600 1.480 -6.418 84 3HG2 THR 14 3HG2 THR 14 6.243 0.533 -5.805 85 H ASP 15 H ASP 15 6.055 3.972 -2.976 86 HA ASP 15 HA ASP 15 4.871 6.573 -3.573 87 1HB ASP 15 2HB ASP 15 6.212 7.473 -1.717 88 2HB ASP 15 1HB ASP 15 5.217 6.132 -1.180 89 H SER 16 H SER 16 6.577 8.367 -4.011 90 HA SER 16 HA SER 16 6.528 8.031 -6.604 91 1HB SER 16 2HB SER 16 7.181 10.126 -5.406 92 2HB SER 16 1HB SER 16 8.832 9.513 -5.335 93 HG SER 16 HG SER 16 9.105 10.082 -7.330 94 H ASN 17 H ASN 17 9.676 7.261 -4.938 95 HA ASN 17 HA ASN 17 10.564 6.261 -7.532 96 1HB ASN 17 2HB ASN 17 12.321 6.054 -5.149 97 2HB ASN 17 1HB ASN 17 12.717 6.486 -6.808 98 1HD2 ASN 17 1HD2 ASN 17 11.675 7.618 -3.716 99 2HD2 ASN 17 2HD2 ASN 17 11.813 9.318 -4.056 100 H GLY 18 H GLY 18 11.152 4.960 -4.278 101 1HA GLY 18 2HA GLY 18 11.482 2.353 -5.548 102 2HA GLY 18 1HA GLY 18 12.134 2.827 -3.994 103 H ARG 19 H ARG 19 9.523 3.729 -2.956 104 HA ARG 19 HA ARG 19 9.461 1.086 -1.729 105 1HB ARG 19 2HB ARG 19 10.099 3.204 -0.536 106 2HB ARG 19 1HB ARG 19 8.426 3.706 -0.688 107 1HG ARG 19 2HG ARG 19 7.807 1.624 0.584 108 2HG ARG 19 1HG ARG 19 9.532 1.438 0.924 109 1HD ARG 19 2HD ARG 19 7.875 3.873 1.573 110 2HD ARG 19 1HD ARG 19 8.325 2.619 2.724 111 HE ARG 19 HE ARG 19 10.662 3.305 2.382 112 1HH1 ARG 19 1HH1 ARG 19 8.220 5.494 1.161 113 2HH1 ARG 19 2HH1 ARG 19 9.120 6.926 1.569 114 1HH2 ARG 19 1HH2 ARG 19 11.862 5.170 2.913 115 2HH2 ARG 19 2HH2 ARG 19 11.205 6.743 2.577 116 H VAL 20 H VAL 20 7.762 -0.211 -1.724 117 HA VAL 20 HA VAL 20 5.233 0.850 -2.762 118 HB VAL 20 HB VAL 20 6.334 -0.860 -4.170 119 1HG1 VAL 20 1HG1 VAL 20 6.297 -3.216 -3.448 120 2HG1 VAL 20 2HG1 VAL 20 5.824 -2.691 -1.832 121 3HG1 VAL 20 3HG1 VAL 20 7.394 -2.226 -2.490 122 1HG2 VAL 20 1HG2 VAL 20 3.687 -1.676 -2.983 123 2HG2 VAL 20 2HG2 VAL 20 4.334 -2.237 -4.525 124 3HG2 VAL 20 3HG2 VAL 20 3.938 -0.533 -4.305 125 H TYR 21 H TYR 21 3.294 0.261 -1.829 126 HA TYR 21 HA TYR 21 3.324 -0.940 0.802 127 1HB TYR 21 2HB TYR 21 2.218 1.069 1.805 128 2HB TYR 21 1HB TYR 21 3.899 1.315 1.354 129 HD1 TYR 21 HD2 TYR 21 0.408 1.951 0.186 130 HD2 TYR 21 HD1 TYR 21 4.510 3.066 -0.037 131 HE1 TYR 21 HE2 TYR 21 -0.201 3.942 -1.126 132 HE2 TYR 21 HE1 TYR 21 3.912 5.055 -1.336 133 HH TYR 21 HH TYR 21 2.088 5.818 -2.786 134 H PHE 22 H PHE 22 1.237 -1.485 1.624 135 HA PHE 22 HA PHE 22 -0.694 -1.911 -0.532 136 1HB PHE 22 2HB PHE 22 -0.702 -2.845 2.361 137 2HB PHE 22 1HB PHE 22 -1.935 -3.254 1.181 138 HD1 PHE 22 HD2 PHE 22 1.232 -3.229 -0.392 139 HD2 PHE 22 HD1 PHE 22 -1.259 -5.558 2.154 140 HE1 PHE 22 HE2 PHE 22 2.491 -5.252 -1.015 141 HE2 PHE 22 HE1 PHE 22 -0.006 -7.580 1.536 142 HZ PHE 22 HZ PHE 22 1.869 -7.434 -0.055 143 H VAL 23 H VAL 23 -2.014 -0.292 -0.894 144 HA VAL 23 HA VAL 23 -2.934 1.350 1.371 145 HB VAL 23 HB VAL 23 -1.527 2.718 0.045 146 1HG1 VAL 23 1HG1 VAL 23 -1.381 1.266 -1.910 147 2HG1 VAL 23 2HG1 VAL 23 -1.714 2.938 -2.379 148 3HG1 VAL 23 3HG1 VAL 23 -3.012 1.742 -2.390 149 1HG2 VAL 23 1HG2 VAL 23 -3.585 3.837 0.666 150 2HG2 VAL 23 2HG2 VAL 23 -4.376 3.246 -0.795 151 3HG2 VAL 23 3HG2 VAL 23 -3.046 4.397 -0.916 152 H ASN 24 H ASN 24 -5.077 1.823 1.531 153 HA ASN 24 HA ASN 24 -6.862 0.739 -0.552 154 1HB ASN 24 2HB ASN 24 -6.873 -0.588 1.581 155 2HB ASN 24 1HB ASN 24 -7.415 0.854 2.425 156 1HD2 ASN 24 1HD2 ASN 24 -8.703 -1.735 2.176 157 2HD2 ASN 24 2HD2 ASN 24 -10.247 -1.436 1.458 158 H HIS 25 H HIS 25 -8.141 2.244 -1.449 159 HA HIS 25 HA HIS 25 -7.975 4.972 -0.626 160 1HB HIS 25 2HB HIS 25 -9.567 3.547 -2.743 161 2HB HIS 25 1HB HIS 25 -9.815 5.256 -2.415 162 HD1 HIS 25 HD1 HIS 25 -8.898 6.163 -4.577 163 HD2 HIS 25 HD2 HIS 25 -6.255 3.609 -2.642 164 HE1 HIS 25 HE1 HIS 25 -6.741 6.329 -5.853 165 HE2 HIS 25 HE2 HIS 25 -5.294 4.522 -4.855 166 H ASN 26 H ASN 26 -10.317 2.422 -0.200 167 HA ASN 26 HA ASN 26 -12.483 4.067 0.609 168 1HB ASN 26 2HB ASN 26 -11.913 1.130 1.042 169 2HB ASN 26 1HB ASN 26 -13.410 1.910 1.541 170 1HD2 ASN 26 1HD2 ASN 26 -14.922 2.459 0.020 171 2HD2 ASN 26 2HD2 ASN 26 -14.815 1.966 -1.638 172 H THR 27 H THR 27 -9.930 2.358 2.341 173 HA THR 27 HA THR 27 -10.930 3.257 4.910 174 HB THR 27 HB THR 27 -9.080 2.077 5.885 175 HG1 THR 27 HG1 THR 27 -7.400 1.359 4.721 176 1HG2 THR 27 1HG2 THR 27 -11.051 0.769 5.287 177 2HG2 THR 27 2HG2 THR 27 -9.585 -0.198 5.123 178 3HG2 THR 27 3HG2 THR 27 -10.373 0.462 3.689 179 H ARG 28 H ARG 28 -8.656 4.243 2.517 180 HA ARG 28 HA ARG 28 -7.278 6.033 2.304 181 1HB ARG 28 2HB ARG 28 -8.716 6.942 4.803 182 2HB ARG 28 1HB ARG 28 -7.565 7.935 3.919 183 1HG ARG 28 2HG ARG 28 -8.973 8.031 2.012 184 2HG ARG 28 1HG ARG 28 -10.041 6.783 2.656 185 1HD ARG 28 2HD ARG 28 -9.607 9.480 3.926 186 2HD ARG 28 1HD ARG 28 -10.942 9.096 2.840 187 HE ARG 28 HE ARG 28 -10.858 7.231 4.964 188 1HH1 ARG 28 1HH1 ARG 28 -11.608 10.604 4.346 189 2HH1 ARG 28 2HH1 ARG 28 -12.831 10.686 5.579 190 1HH2 ARG 28 1HH2 ARG 28 -12.465 7.330 6.580 191 2HH2 ARG 28 2HH2 ARG 28 -13.328 8.815 6.849 192 H ILE 29 H ILE 29 -6.491 3.641 3.707 193 HA ILE 29 HA ILE 29 -4.495 4.730 5.583 194 HB ILE 29 HB ILE 29 -5.792 1.995 5.680 195 1HG1 ILE 29 2HG1 ILE 29 -6.102 4.383 7.521 196 2HG1 ILE 29 1HG1 ILE 29 -7.309 3.821 6.370 197 1HG2 ILE 29 1HG2 ILE 29 -4.598 1.747 7.816 198 2HG2 ILE 29 2HG2 ILE 29 -3.796 3.293 7.537 199 3HG2 ILE 29 3HG2 ILE 29 -3.490 1.935 6.456 200 1HD1 ILE 29 1HD1 ILE 29 -6.295 2.303 8.762 201 2HD1 ILE 29 2HD1 ILE 29 -7.485 1.713 7.604 202 3HD1 ILE 29 3HD1 ILE 29 -7.857 3.108 8.616 203 H THR 30 H THR 30 -2.416 4.119 5.357 204 HA THR 30 HA THR 30 -1.717 2.332 3.125 205 HB THR 30 HB THR 30 0.552 3.617 3.419 206 HG1 THR 30 HG1 THR 30 0.455 5.446 4.561 207 1HG2 THR 30 1HG2 THR 30 -0.854 3.791 1.433 208 2HG2 THR 30 2HG2 THR 30 -0.223 5.376 1.882 209 3HG2 THR 30 3HG2 THR 30 -1.896 4.953 2.255 210 H GLN 31 H GLN 31 -0.901 0.387 3.761 211 HA GLN 31 HA GLN 31 0.417 0.253 6.381 212 1HB GLN 31 2HB GLN 31 -1.508 -1.717 5.260 213 2HB GLN 31 1HB GLN 31 -0.599 -1.956 6.735 214 1HG GLN 31 2HG GLN 31 -1.694 0.068 7.661 215 2HG GLN 31 1HG GLN 31 -2.683 0.146 6.203 216 1HE2 GLN 31 1HE2 GLN 31 -3.473 -0.187 8.982 217 2HE2 GLN 31 2HE2 GLN 31 -4.369 -1.671 9.045 218 H TRP 32 H TRP 32 2.079 -1.208 6.667 219 HA TRP 32 HA TRP 32 3.314 -2.284 4.251 220 1HB TRP 32 2HB TRP 32 4.258 -2.444 7.127 221 2HB TRP 32 1HB TRP 32 5.206 -2.837 5.698 222 HD1 TRP 32 HD1 TRP 32 4.950 -0.215 8.115 223 HE1 TRP 32 HE1 TRP 32 5.784 2.045 7.203 224 HE3 TRP 32 HE3 TRP 32 4.959 -1.323 3.138 225 HZ2 TRP 32 HZ2 TRP 32 6.339 3.209 4.674 226 HZ3 TRP 32 HZ3 TRP 32 5.650 0.406 1.542 227 HH2 TRP 32 HH2 TRP 32 6.327 2.621 2.288 228 H GLU 33 H GLU 33 1.341 -3.240 6.844 229 HA GLU 33 HA GLU 33 2.018 -6.068 6.618 230 1HB GLU 33 2HB GLU 33 0.614 -6.312 8.634 231 2HB GLU 33 1HB GLU 33 1.898 -5.133 8.870 232 1HG GLU 33 2HG GLU 33 0.275 -3.329 8.426 233 2HG GLU 33 1HG GLU 33 -0.996 -4.542 8.295 234 H ASP 34 H ASP 34 0.448 -7.631 6.107 235 HA ASP 34 HA ASP 34 -1.976 -6.571 4.854 236 1HB ASP 34 2HB ASP 34 -2.053 -8.603 3.535 237 2HB ASP 34 1HB ASP 34 -0.468 -7.872 3.363 238 HA PRO 35 HA PRO 35 -4.243 -8.534 8.244 239 1HB PRO 35 2HB PRO 35 -6.653 -8.172 6.835 240 2HB PRO 35 1HB PRO 35 -6.021 -7.129 8.110 241 1HG PRO 35 2HG PRO 35 -5.996 -6.746 5.181 242 2HG PRO 35 1HG PRO 35 -5.948 -5.551 6.470 243 1HD PRO 35 2HD PRO 35 -3.798 -6.220 4.930 244 2HD PRO 35 1HD PRO 35 -3.670 -5.574 6.574 245 1H GLU 101 1H GLU 101 10.171 -1.423 8.656 246 2H GLU 101 2H GLU 101 11.123 -2.659 7.996 247 3H GLU 101 3H GLU 101 10.709 -1.317 7.051 248 HA GLU 101 HA GLU 101 12.423 -1.259 9.466 249 1HB GLU 101 2HB GLU 101 13.512 -2.356 7.573 250 2HB GLU 101 1HB GLU 101 13.074 -1.019 6.520 251 1HG GLU 101 2HG GLU 101 14.505 0.469 7.856 252 2HG GLU 101 1HG GLU 101 14.975 -0.908 8.852 253 H GLU 102 H GLU 102 10.968 0.400 6.758 254 HA GLU 102 HA GLU 102 11.692 3.009 7.813 255 1HB GLU 102 2HB GLU 102 10.582 3.802 5.681 256 2HB GLU 102 1HB GLU 102 12.003 2.793 5.459 257 1HG GLU 102 2HG GLU 102 9.211 1.684 5.353 258 2HG GLU 102 1HG GLU 102 10.020 2.357 3.938 259 HA PRO 103 HA PRO 103 7.607 3.606 9.515 260 1HB PRO 103 2HB PRO 103 7.906 6.476 9.316 261 2HB PRO 103 1HB PRO 103 8.004 5.462 10.757 262 1HG PRO 103 2HG PRO 103 10.147 6.793 9.683 263 2HG PRO 103 1HG PRO 103 10.281 5.315 10.652 264 1HD PRO 103 2HD PRO 103 10.387 5.649 7.679 265 2HD PRO 103 1HD PRO 103 11.348 4.588 8.734 266 HA PRO 104 HA PRO 104 5.278 4.091 5.907 267 1HB PRO 104 2HB PRO 104 2.775 4.348 6.858 268 2HB PRO 104 1HB PRO 104 3.707 2.860 7.055 269 1HG PRO 104 2HG PRO 104 3.206 5.056 9.025 270 2HG PRO 104 1HG PRO 104 3.204 3.302 9.279 271 1HD PRO 104 2HD PRO 104 5.312 4.940 9.909 272 2HD PRO 104 1HD PRO 104 5.474 3.215 9.527 273 HA PRO 105 HA PRO 105 4.363 8.379 4.996 274 1HB PRO 105 2HB PRO 105 3.354 7.996 2.527 275 2HB PRO 105 1HB PRO 105 5.084 7.856 2.861 276 1HG PRO 105 2HG PRO 105 3.037 5.709 2.531 277 2HG PRO 105 1HG PRO 105 4.710 5.767 1.944 278 1HD PRO 105 2HD PRO 105 3.912 4.403 4.185 279 2HD PRO 105 1HD PRO 105 5.554 5.015 3.926 280 HA PRO 106 HA PRO 106 -0.047 8.531 5.783 281 1HB PRO 106 2HB PRO 106 -0.042 11.325 5.025 282 2HB PRO 106 1HB PRO 106 -0.201 10.624 6.635 283 1HG PRO 106 2HG PRO 106 1.970 12.064 5.820 284 2HG PRO 106 1HG PRO 106 2.035 10.819 7.080 285 1HD PRO 106 2HD PRO 106 2.819 10.643 4.195 286 2HD PRO 106 1HD PRO 106 3.622 9.957 5.625 287 H TYR 107 H TYR 107 -1.970 8.682 4.542 288 HA TYR 107 HA TYR 107 -1.466 8.183 1.763 289 1HB TYR 107 2HB TYR 107 -3.064 6.746 2.768 290 2HB TYR 107 1HB TYR 107 -3.964 8.095 3.455 291 HD1 TYR 107 HD1 TYR 107 -2.968 6.650 0.156 292 HD2 TYR 107 HD2 TYR 107 -5.856 8.867 2.357 293 HE1 TYR 107 HE1 TYR 107 -4.441 6.679 -1.809 294 HE2 TYR 107 HE2 TYR 107 -7.339 8.895 0.399 295 HH TYR 107 HH TYR 107 -7.115 8.721 -2.077 296 H GLU 108 H GLU 108 -1.736 9.458 0.102 297 HA GLU 108 HA GLU 108 -3.127 12.025 0.467 298 1HB GLU 108 2HB GLU 108 -0.818 11.480 -1.414 299 2HB GLU 108 1HB GLU 108 -1.568 13.036 -1.078 300 1HG GLU 108 2HG GLU 108 -0.749 12.954 1.207 301 2HG GLU 108 1HG GLU 108 -0.027 11.374 0.898 302 H ASP 109 H ASP 109 -4.523 12.647 -1.169 303 HA ASP 109 HA ASP 109 -5.397 10.546 -2.949 304 1HB ASP 109 2HB ASP 109 -6.411 13.320 -2.362 305 2HB ASP 109 1HB ASP 109 -7.050 12.379 -3.707
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