NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type |
15740 | 1ywi | 6558 | cing | 1-original | 4 | MR format | nomenclature mapping |
Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 H SER 15 H SER 15 -8.637 -5.247 1.756 2 HA SER 15 HA SER 15 -8.569 -6.683 -0.682 3 1HB SER 15 2HB SER 15 -10.936 -6.429 -1.344 4 2HB SER 15 1HB SER 15 -10.754 -7.506 0.039 5 HG SER 15 HG SER 15 -11.099 -5.326 1.216 6 H MET 16 H MET 16 -8.998 -5.337 -2.548 7 HA MET 16 HA MET 16 -8.730 -3.428 -3.742 8 1HB MET 16 2HB MET 16 -10.506 -2.663 -1.508 9 2HB MET 16 1HB MET 16 -9.738 -1.333 -2.358 10 1HG MET 16 2HG MET 16 -11.918 -1.815 -3.291 11 2HG MET 16 1HG MET 16 -10.646 -2.142 -4.467 12 1HE MET 16 1HE MET 16 -13.261 -4.874 -5.402 13 2HE MET 16 2HE MET 16 -12.262 -3.541 -5.982 14 3HE MET 16 3HE MET 16 -13.598 -3.224 -4.877 15 H TRP 17 H TRP 17 -6.456 -3.514 -3.556 16 HA TRP 17 HA TRP 17 -5.346 -1.368 -1.875 17 1HB TRP 17 2HB TRP 17 -3.936 -3.982 -2.435 18 2HB TRP 17 1HB TRP 17 -3.385 -2.682 -1.385 19 HD1 TRP 17 HD TRP 17 -6.065 -5.447 -1.533 20 HE1 TRP 17 1HE TRP 17 -6.760 -6.020 0.877 21 HE3 TRP 17 3HE TRP 17 -3.443 -1.821 0.958 22 HZ2 TRP 17 2HZ TRP 17 -6.264 -5.068 3.485 23 HZ3 TRP 17 3HZ TRP 17 -3.609 -1.730 3.410 24 HH2 TRP 17 HH TRP 17 -4.991 -3.318 4.646 25 H THR 18 H THR 18 -3.259 -0.550 -2.668 26 HA THR 18 HA THR 18 -2.905 -0.924 -5.571 27 HB THR 18 HB THR 18 -2.476 1.397 -5.901 28 HG1 THR 18 1HG THR 18 -2.453 2.856 -4.129 29 1HG2 THR 18 1HG2 THR 18 -4.855 0.798 -5.810 30 2HG2 THR 18 2HG2 THR 18 -4.583 2.445 -5.241 31 3HG2 THR 18 3HG2 THR 18 -4.874 1.149 -4.081 32 H GLU 19 H GLU 19 -0.794 -1.016 -6.301 33 HA GLU 19 HA GLU 19 1.232 -1.227 -4.185 34 1HB GLU 19 2HB GLU 19 0.842 -3.243 -5.557 35 2HB GLU 19 1HB GLU 19 1.283 -2.335 -6.996 36 1HG GLU 19 2HG GLU 19 3.528 -1.973 -6.037 37 2HG GLU 19 1HG GLU 19 3.072 -2.982 -4.664 38 H HIS 20 H HIS 20 2.694 0.302 -3.995 39 HA HIS 20 HA HIS 20 3.716 1.654 -6.368 40 1HB HIS 20 2HB HIS 20 2.370 3.030 -4.054 41 2HB HIS 20 1HB HIS 20 3.575 3.859 -5.034 42 HD1 HIS 20 1HD HIS 20 2.958 4.210 -7.588 43 HD2 HIS 20 2HD HIS 20 -0.144 2.873 -5.165 44 HE1 HIS 20 1HE HIS 20 0.856 4.595 -8.913 45 HE2 HIS 20 2HE HIS 20 -1.004 3.735 -7.449 46 H LYS 21 H LYS 21 5.766 2.696 -6.021 47 HA LYS 21 HA LYS 21 7.234 1.449 -3.808 48 1HB LYS 21 2HB LYS 21 8.033 0.924 -6.056 49 2HB LYS 21 1HB LYS 21 8.238 2.635 -6.397 50 1HG LYS 21 2HG LYS 21 9.940 2.774 -4.636 51 2HG LYS 21 1HG LYS 21 9.749 1.045 -4.334 52 1HD LYS 21 2HD LYS 21 10.482 0.545 -6.594 53 2HD LYS 21 1HD LYS 21 10.598 2.266 -6.959 54 1HE LYS 21 2HE LYS 21 12.317 2.498 -5.212 55 2HE LYS 21 1HE LYS 21 12.222 0.764 -4.908 56 1HZ LYS 21 1HZ LYS 21 14.077 1.300 -6.348 57 2HZ LYS 21 2HZ LYS 21 13.042 2.033 -7.466 58 3HZ LYS 21 3HZ LYS 21 12.941 0.368 -7.184 59 H SER 22 H SER 22 7.298 2.754 -2.087 60 HA SER 22 HA SER 22 7.077 5.435 -1.852 61 1HB SER 22 2HB SER 22 7.222 4.074 0.114 62 2HB SER 22 1HB SER 22 8.853 3.554 -0.274 63 HG SER 22 HG SER 22 9.016 5.164 1.240 64 HA PRO 23 HA PRO 23 10.321 7.326 -4.236 65 1HB PRO 23 2HB PRO 23 10.137 9.356 -2.054 66 2HB PRO 23 1HB PRO 23 10.127 9.583 -3.808 67 1HG PRO 23 2HG PRO 23 7.868 9.746 -2.426 68 2HG PRO 23 1HG PRO 23 7.902 8.945 -4.009 69 1HD PRO 23 2HD PRO 23 7.770 7.747 -1.280 70 2HD PRO 23 1HD PRO 23 7.021 7.199 -2.793 71 H ASP 24 H ASP 24 10.602 7.184 -0.697 72 HA ASP 24 HA ASP 24 13.330 7.731 -0.492 73 1HB ASP 24 2HB ASP 24 11.666 5.890 1.241 74 2HB ASP 24 1HB ASP 24 13.232 6.567 1.677 75 H GLY 25 H GLY 25 11.642 4.872 -1.483 76 1HA GLY 25 2HA GLY 25 12.965 3.425 -3.013 77 2HA GLY 25 1HA GLY 25 14.232 3.480 -1.794 78 H ARG 26 H ARG 26 10.775 3.154 -1.223 79 HA ARG 26 HA ARG 26 11.242 0.404 -0.258 80 1HB ARG 26 2HB ARG 26 9.224 2.151 1.079 81 2HB ARG 26 1HB ARG 26 10.108 0.778 1.725 82 1HG ARG 26 2HG ARG 26 11.309 3.474 1.138 83 2HG ARG 26 1HG ARG 26 10.759 2.938 2.725 84 1HD ARG 26 2HD ARG 26 12.934 1.653 1.076 85 2HD ARG 26 1HD ARG 26 13.175 2.679 2.488 86 HE ARG 26 HE ARG 26 11.526 0.374 2.985 87 1HH1 ARG 26 1HH1 ARG 26 14.785 1.604 2.869 88 2HH1 ARG 26 2HH1 ARG 26 15.415 0.399 3.942 89 1HH2 ARG 26 1HH2 ARG 26 12.349 -1.219 4.397 90 2HH2 ARG 26 2HH2 ARG 26 14.031 -1.207 4.807 91 H THR 27 H THR 27 9.147 -0.824 -0.001 92 HA THR 27 HA THR 27 7.374 -0.187 -2.264 93 HB THR 27 HB THR 27 7.783 -2.840 -0.867 94 HG1 THR 27 1HG THR 27 9.102 -1.591 -2.923 95 1HG2 THR 27 1HG2 THR 27 6.223 -2.125 -3.353 96 2HG2 THR 27 2HG2 THR 27 5.545 -2.639 -1.808 97 3HG2 THR 27 3HG2 THR 27 6.510 -3.762 -2.766 98 H TYR 28 H TYR 28 5.681 0.977 -1.509 99 HA TYR 28 HA TYR 28 4.376 0.036 0.956 100 1HB TYR 28 2HB TYR 28 3.787 2.210 1.501 101 2HB TYR 28 1HB TYR 28 5.366 2.441 0.759 102 HD1 TYR 28 1HD TYR 28 1.776 3.029 0.448 103 HD2 TYR 28 2HD TYR 28 5.552 3.473 -1.461 104 HE1 TYR 28 1HE TYR 28 0.789 4.654 -1.113 105 HE2 TYR 28 2HE TYR 28 4.576 5.099 -3.026 106 HH TYR 28 HH TYR 28 1.506 6.497 -2.560 107 H TYR 29 H TYR 29 2.027 0.310 1.068 108 HA TYR 29 HA TYR 29 0.711 0.092 -1.555 109 1HB TYR 29 2HB TYR 29 0.300 -1.682 0.858 110 2HB TYR 29 1HB TYR 29 -0.791 -1.644 -0.523 111 HD1 TYR 29 1HD TYR 29 2.724 -2.349 0.455 112 HD2 TYR 29 2HD TYR 29 -0.349 -2.942 -2.426 113 HE1 TYR 29 1HE TYR 29 4.119 -4.028 -0.678 114 HE2 TYR 29 2HE TYR 29 1.036 -4.623 -3.568 115 HH TYR 29 HH TYR 29 3.352 -5.264 -3.779 116 H TYR 30 H TYR 30 -1.409 0.866 -1.666 117 HA TYR 30 HA TYR 30 -2.305 2.390 0.694 118 1HB TYR 30 2HB TYR 30 -1.589 3.975 -0.949 119 2HB TYR 30 1HB TYR 30 -2.440 3.126 -2.232 120 HD1 TYR 30 1HD TYR 30 -2.731 5.540 0.482 121 HD2 TYR 30 2HD TYR 30 -4.895 3.277 -2.402 122 HE1 TYR 30 1HE TYR 30 -4.682 6.997 0.808 123 HE2 TYR 30 2HE TYR 30 -6.853 4.731 -2.081 124 HH TYR 30 HH TYR 30 -7.775 6.234 -0.385 125 H ASN 31 H ASN 31 -4.178 1.752 1.501 126 HA ASN 31 HA ASN 31 -5.807 -0.171 0.115 127 1HB ASN 31 2HB ASN 31 -5.396 -0.253 2.575 128 2HB ASN 31 1HB ASN 31 -6.337 1.224 2.746 129 1HD2 ASN 31 1HD2 ASN 31 -6.452 -2.161 1.919 130 2HD2 ASN 31 2HD2 ASN 31 -8.154 -2.356 2.129 131 H THR 32 H THR 32 -7.236 0.402 -1.375 132 HA THR 32 HA THR 32 -8.376 3.084 -1.344 133 HB THR 32 HB THR 32 -7.487 2.321 -3.470 134 HG1 THR 32 1HG THR 32 -9.605 3.539 -3.266 135 1HG2 THR 32 1HG2 THR 32 -7.798 -0.095 -3.141 136 2HG2 THR 32 2HG2 THR 32 -8.468 0.444 -4.680 137 3HG2 THR 32 3HG2 THR 32 -9.541 0.112 -3.322 138 H GLU 33 H GLU 33 -9.153 0.419 0.221 139 HA GLU 33 HA GLU 33 -12.003 0.358 -0.399 140 1HB GLU 33 2HB GLU 33 -10.802 -1.762 0.015 141 2HB GLU 33 1HB GLU 33 -10.413 -1.216 1.639 142 1HG GLU 33 2HG GLU 33 -12.261 -2.753 1.710 143 2HG GLU 33 1HG GLU 33 -12.806 -1.140 2.171 144 H THR 34 H THR 34 -9.781 1.485 2.022 145 HA THR 34 HA THR 34 -12.018 2.690 3.519 146 HB THR 34 HB THR 34 -9.332 1.835 4.623 147 HG1 THR 34 1HG THR 34 -11.343 0.568 5.788 148 1HG2 THR 34 1HG2 THR 34 -10.378 2.302 6.821 149 2HG2 THR 34 2HG2 THR 34 -11.778 2.970 5.981 150 3HG2 THR 34 3HG2 THR 34 -10.203 3.745 5.825 151 H LYS 35 H LYS 35 -9.239 3.146 1.683 152 HA LYS 35 HA LYS 35 -8.192 4.996 0.897 153 1HB LYS 35 2HB LYS 35 -10.077 6.618 2.616 154 2HB LYS 35 1HB LYS 35 -9.104 7.208 1.275 155 1HG LYS 35 2HG LYS 35 -10.390 5.788 -0.263 156 2HG LYS 35 1HG LYS 35 -11.385 5.250 1.091 157 1HD LYS 35 2HD LYS 35 -11.106 8.116 0.183 158 2HD LYS 35 1HD LYS 35 -12.445 7.048 -0.243 159 1HE LYS 35 2HE LYS 35 -11.671 7.871 2.554 160 2HE LYS 35 1HE LYS 35 -13.013 8.537 1.624 161 1HZ LYS 35 1HZ LYS 35 -14.057 6.381 1.607 162 2HZ LYS 35 2HZ LYS 35 -13.717 6.823 3.204 163 3HZ LYS 35 3HZ LYS 35 -12.744 5.687 2.417 164 H GLN 36 H GLN 36 -6.698 3.802 2.470 165 HA GLN 36 HA GLN 36 -5.498 5.846 4.184 166 1HB GLN 36 2HB GLN 36 -5.080 4.156 5.956 167 2HB GLN 36 1HB GLN 36 -6.788 4.512 5.734 168 1HG GLN 36 2HG GLN 36 -7.051 2.469 4.429 169 2HG GLN 36 1HG GLN 36 -5.335 2.113 4.638 170 1HE2 GLN 36 1HE2 GLN 36 -7.717 0.601 5.453 171 2HE2 GLN 36 2HE2 GLN 36 -7.565 0.368 7.158 172 H SER 37 H SER 37 -3.250 5.314 4.763 173 HA SER 37 HA SER 37 -1.965 3.817 2.584 174 1HB SER 37 2HB SER 37 -0.731 5.884 4.422 175 2HB SER 37 1HB SER 37 -0.002 5.186 2.976 176 HG SER 37 HG SER 37 -0.852 7.150 2.403 177 H THR 38 H THR 38 -0.568 2.162 3.002 178 HA THR 38 HA THR 38 0.088 1.570 5.796 179 HB THR 38 HB THR 38 -1.973 0.301 5.209 180 HG1 THR 38 1HG THR 38 0.024 -0.506 6.524 181 1HG2 THR 38 1HG2 THR 38 -0.154 -1.039 3.200 182 2HG2 THR 38 2HG2 THR 38 -1.570 -0.052 2.838 183 3HG2 THR 38 3HG2 THR 38 -1.761 -1.603 3.651 184 H TRP 39 H TRP 39 1.842 0.099 6.080 185 HA TRP 39 HA TRP 39 3.703 0.073 3.797 186 1HB TRP 39 2HB TRP 39 4.117 0.058 6.781 187 2HB TRP 39 1HB TRP 39 5.389 -0.456 5.683 188 HD1 TRP 39 HD TRP 39 3.987 2.585 7.276 189 HE1 TRP 39 1HE TRP 39 5.137 4.686 6.327 190 HE3 TRP 39 3HE TRP 39 6.350 0.463 3.275 191 HZ2 TRP 39 2HZ TRP 39 6.830 5.347 4.155 192 HZ3 TRP 39 3HZ TRP 39 7.714 1.895 1.811 193 HH2 TRP 39 HH TRP 39 7.953 4.278 2.245 194 H GLU 40 H GLU 40 4.695 -1.765 3.134 195 HA GLU 40 HA GLU 40 5.028 -3.973 2.747 196 1HB GLU 40 2HB GLU 40 5.845 -3.896 5.105 197 2HB GLU 40 1HB GLU 40 4.234 -4.363 5.635 198 1HG GLU 40 2HG GLU 40 5.686 -6.282 5.604 199 2HG GLU 40 1HG GLU 40 4.438 -6.453 4.369 200 H LYS 41 H LYS 41 3.949 -5.799 2.112 201 HA LYS 41 HA LYS 41 1.304 -5.634 1.396 202 1HB LYS 41 2HB LYS 41 2.876 -8.154 1.958 203 2HB LYS 41 1HB LYS 41 1.393 -8.070 1.020 204 1HG LYS 41 2HG LYS 41 2.467 -6.777 -0.685 205 2HG LYS 41 1HG LYS 41 3.931 -6.628 0.289 206 1HD LYS 41 2HD LYS 41 2.812 -9.253 -0.689 207 2HD LYS 41 1HD LYS 41 4.068 -8.340 -1.529 208 1HE LYS 41 2HE LYS 41 5.481 -8.489 0.486 209 2HE LYS 41 1HE LYS 41 4.235 -9.458 1.269 210 1HZ LYS 41 1HZ LYS 41 4.509 -11.132 -0.454 211 2HZ LYS 41 2HZ LYS 41 5.975 -10.845 0.340 212 3HZ LYS 41 3HZ LYS 41 5.708 -10.201 -1.202 213 HA PRO 42 HA PRO 42 -0.766 -6.405 5.276 214 1HB PRO 42 2HB PRO 42 -3.297 -6.299 4.412 215 2HB PRO 42 1HB PRO 42 -2.280 -4.854 4.472 216 1HG PRO 42 2HG PRO 42 -2.994 -6.574 2.133 217 2HG PRO 42 1HG PRO 42 -2.893 -4.808 2.234 218 1HD PRO 42 2HD PRO 42 -0.917 -6.419 1.196 219 2HD PRO 42 1HD PRO 42 -0.639 -4.799 1.865 220 HA PRO 5 HA PRO 5 -1.756 8.072 -7.333 221 1HB PRO 5 2HB PRO 5 0.259 9.839 -6.224 222 2HB PRO 5 1HB PRO 5 0.387 8.754 -7.610 223 1HG PRO 5 2HG PRO 5 0.413 11.474 -7.820 224 2HG PRO 5 1HG PRO 5 -0.160 10.397 -9.108 225 1HD PRO 5 2HD PRO 5 -1.740 11.970 -7.105 226 2HD PRO 5 1HD PRO 5 -2.058 11.698 -8.834 227 HA PRO 6 HA PRO 6 -2.922 8.116 -3.046 228 1HB PRO 6 2HB PRO 6 -1.783 5.838 -2.219 229 2HB PRO 6 1HB PRO 6 -3.140 5.836 -3.351 230 1HG PRO 6 2HG PRO 6 -0.214 5.533 -3.902 231 2HG PRO 6 1HG PRO 6 -1.577 4.615 -4.570 232 1HD PRO 6 2HD PRO 6 -0.349 6.677 -5.886 233 2HD PRO 6 1HD PRO 6 -2.046 6.224 -6.138 234 HA PRO 7 HA PRO 7 0.534 9.850 -0.853 235 1HB PRO 7 2HB PRO 7 -0.854 9.588 1.657 236 2HB PRO 7 1HB PRO 7 -0.637 11.036 0.674 237 1HG PRO 7 2HG PRO 7 -3.053 9.795 1.084 238 2HG PRO 7 1HG PRO 7 -2.680 10.821 -0.310 239 1HD PRO 7 2HD PRO 7 -2.725 7.834 -0.105 240 2HD PRO 7 1HD PRO 7 -3.255 8.889 -1.437 241 H LEU 8 H LEU 8 2.242 9.235 0.452 242 HA LEU 8 HA LEU 8 2.510 6.412 0.927 243 1HB LEU 8 2HB LEU 8 4.396 7.625 0.094 244 2HB LEU 8 1HB LEU 8 4.294 8.798 1.393 245 HG LEU 8 HG LEU 8 4.775 6.677 2.897 246 1HD1 LEU 8 1HD1 LEU 8 6.601 5.488 1.304 247 2HD1 LEU 8 2HD1 LEU 8 5.301 5.794 0.152 248 3HD1 LEU 8 3HD1 LEU 8 4.988 4.853 1.612 249 1HD2 LEU 8 1HD2 LEU 8 7.174 7.190 2.719 250 2HD2 LEU 8 2HD2 LEU 8 6.185 8.648 2.790 251 3HD2 LEU 8 3HD2 LEU 8 6.855 8.112 1.250 252 HA PRO 9 HA PRO 9 1.342 6.541 5.229 253 1HB PRO 9 2HB PRO 9 2.705 4.070 5.759 254 2HB PRO 9 1HB PRO 9 0.981 4.332 5.515 255 1HG PRO 9 2HG PRO 9 2.610 2.948 3.779 256 2HG PRO 9 1HG PRO 9 1.078 3.713 3.328 257 1HD PRO 9 2HD PRO 9 3.873 4.681 2.925 258 2HD PRO 9 1HD PRO 9 2.462 4.825 1.856 259 HA PRO 10 HA PRO 10 4.903 8.081 7.386 260 1HB PRO 10 2HB PRO 10 3.588 7.396 9.920 261 2HB PRO 10 1HB PRO 10 4.001 8.983 9.270 262 1HG PRO 10 2HG PRO 10 1.452 8.128 9.441 263 2HG PRO 10 1HG PRO 10 2.010 9.183 8.129 264 1HD PRO 10 2HD PRO 10 1.531 6.226 8.109 265 2HD PRO 10 1HD PRO 10 1.133 7.440 6.874 Start of MODEL 2 1 H SER 15 H SER 15 -9.957 -7.580 -2.338 2 HA SER 15 HA SER 15 -7.085 -7.262 -2.864 3 1HB SER 15 2HB SER 15 -7.921 -9.059 -4.317 4 2HB SER 15 1HB SER 15 -9.187 -7.991 -4.921 5 HG SER 15 HG SER 15 -7.139 -8.225 -6.186 6 H MET 16 H MET 16 -8.076 -5.275 -1.635 7 HA MET 16 HA MET 16 -8.793 -3.283 -3.683 8 1HB MET 16 2HB MET 16 -9.602 -3.303 -0.768 9 2HB MET 16 1HB MET 16 -10.002 -2.052 -1.934 10 1HG MET 16 2HG MET 16 -10.902 -4.920 -2.048 11 2HG MET 16 1HG MET 16 -11.881 -3.545 -1.539 12 1HE MET 16 1HE MET 16 -13.778 -4.188 -3.247 13 2HE MET 16 2HE MET 16 -12.846 -5.589 -3.774 14 3HE MET 16 3HE MET 16 -13.505 -4.469 -4.966 15 H TRP 17 H TRP 17 -6.249 -3.553 -3.599 16 HA TRP 17 HA TRP 17 -5.271 -1.330 -1.948 17 1HB TRP 17 2HB TRP 17 -3.673 -3.857 -2.368 18 2HB TRP 17 1HB TRP 17 -3.289 -2.507 -1.308 19 HD1 TRP 17 HD TRP 17 -5.828 -5.411 -1.583 20 HE1 TRP 17 1HE TRP 17 -6.603 -6.018 0.795 21 HE3 TRP 17 3HE TRP 17 -3.428 -1.721 1.020 22 HZ2 TRP 17 2HZ TRP 17 -6.241 -5.065 3.425 23 HZ3 TRP 17 3HZ TRP 17 -3.693 -1.644 3.466 24 HH2 TRP 17 HH TRP 17 -5.069 -3.281 4.638 25 H THR 18 H THR 18 -3.374 -0.297 -2.774 26 HA THR 18 HA THR 18 -2.932 -0.775 -5.648 27 HB THR 18 HB THR 18 -2.455 1.569 -5.948 28 HG1 THR 18 1HG THR 18 -1.809 1.590 -3.466 29 1HG2 THR 18 1HG2 THR 18 -4.804 0.971 -6.078 30 2HG2 THR 18 2HG2 THR 18 -4.634 2.574 -5.362 31 3HG2 THR 18 3HG2 THR 18 -4.981 1.182 -4.337 32 H GLU 19 H GLU 19 -0.817 -0.787 -6.398 33 HA GLU 19 HA GLU 19 1.206 -1.053 -4.287 34 1HB GLU 19 2HB GLU 19 0.805 -3.018 -5.743 35 2HB GLU 19 1HB GLU 19 1.294 -2.061 -7.135 36 1HG GLU 19 2HG GLU 19 3.514 -1.753 -6.078 37 2HG GLU 19 1HG GLU 19 3.008 -2.843 -4.787 38 H HIS 20 H HIS 20 2.717 0.409 -4.068 39 HA HIS 20 HA HIS 20 3.710 1.884 -6.376 40 1HB HIS 20 2HB HIS 20 2.482 3.164 -3.937 41 2HB HIS 20 1HB HIS 20 3.599 4.025 -4.990 42 HD1 HIS 20 1HD HIS 20 2.756 4.605 -7.389 43 HD2 HIS 20 2HD HIS 20 -0.096 2.840 -4.934 44 HE1 HIS 20 1HE HIS 20 0.555 4.966 -8.549 45 HE2 HIS 20 2HE HIS 20 -1.159 3.895 -7.043 46 H LYS 21 H LYS 21 5.681 3.236 -5.695 47 HA LYS 21 HA LYS 21 7.166 1.713 -3.658 48 1HB LYS 21 2HB LYS 21 8.168 2.915 -6.240 49 2HB LYS 21 1HB LYS 21 9.207 2.217 -5.003 50 1HG LYS 21 2HG LYS 21 8.107 0.057 -5.294 51 2HG LYS 21 1HG LYS 21 7.062 0.756 -6.533 52 1HD LYS 21 2HD LYS 21 9.009 1.242 -7.917 53 2HD LYS 21 1HD LYS 21 10.073 0.591 -6.668 54 1HE LYS 21 2HE LYS 21 9.038 -1.603 -6.919 55 2HE LYS 21 1HE LYS 21 7.948 -0.959 -8.145 56 1HZ LYS 21 1HZ LYS 21 9.867 -0.471 -9.536 57 2HZ LYS 21 2HZ LYS 21 9.812 -2.115 -9.147 58 3HZ LYS 21 3HZ LYS 21 10.909 -1.098 -8.358 59 H SER 22 H SER 22 7.522 2.857 -1.912 60 HA SER 22 HA SER 22 7.282 5.555 -1.518 61 1HB SER 22 2HB SER 22 7.456 4.010 0.339 62 2HB SER 22 1HB SER 22 9.109 3.596 -0.109 63 HG SER 22 HG SER 22 9.814 5.432 0.713 64 HA PRO 23 HA PRO 23 10.637 7.527 -3.585 65 1HB PRO 23 2HB PRO 23 10.718 9.454 -1.349 66 2HB PRO 23 1HB PRO 23 10.377 9.729 -3.059 67 1HG PRO 23 2HG PRO 23 8.431 9.858 -1.234 68 2HG PRO 23 1HG PRO 23 8.138 9.162 -2.840 69 1HD PRO 23 2HD PRO 23 8.639 7.766 -0.234 70 2HD PRO 23 1HD PRO 23 7.436 7.398 -1.486 71 H ASP 24 H ASP 24 10.937 6.437 -0.323 72 HA ASP 24 HA ASP 24 13.773 7.014 -0.169 73 1HB ASP 24 2HB ASP 24 12.236 7.074 1.832 74 2HB ASP 24 1HB ASP 24 12.117 5.321 1.712 75 H GLY 25 H GLY 25 12.307 5.060 -2.092 76 1HA GLY 25 2HA GLY 25 13.121 3.254 -3.293 77 2HA GLY 25 1HA GLY 25 14.448 3.129 -2.145 78 H ARG 26 H ARG 26 10.988 3.107 -1.424 79 HA ARG 26 HA ARG 26 11.277 0.306 -0.535 80 1HB ARG 26 2HB ARG 26 9.286 2.002 0.854 81 2HB ARG 26 1HB ARG 26 10.303 0.716 1.485 82 1HG ARG 26 2HG ARG 26 11.313 3.458 0.785 83 2HG ARG 26 1HG ARG 26 10.785 2.981 2.398 84 1HD ARG 26 2HD ARG 26 12.996 1.652 0.833 85 2HD ARG 26 1HD ARG 26 13.236 2.850 2.103 86 HE ARG 26 HE ARG 26 11.673 0.693 3.059 87 1HH1 ARG 26 1HH1 ARG 26 14.941 1.544 2.196 88 2HH1 ARG 26 2HH1 ARG 26 15.661 0.405 3.283 89 1HH2 ARG 26 1HH2 ARG 26 12.612 -0.809 4.493 90 2HH2 ARG 26 2HH2 ARG 26 14.337 -0.933 4.590 91 H THR 27 H THR 27 9.114 -0.801 -0.302 92 HA THR 27 HA THR 27 7.345 0.031 -2.509 93 HB THR 27 HB THR 27 7.760 -2.750 -1.384 94 HG1 THR 27 1HG THR 27 9.082 -3.072 -3.060 95 1HG2 THR 27 1HG2 THR 27 6.112 -1.778 -3.723 96 2HG2 THR 27 2HG2 THR 27 5.495 -2.457 -2.217 97 3HG2 THR 27 3HG2 THR 27 6.417 -3.469 -3.330 98 H TYR 28 H TYR 28 5.642 1.088 -1.660 99 HA TYR 28 HA TYR 28 4.436 -0.001 0.795 100 1HB TYR 28 2HB TYR 28 3.771 2.146 1.429 101 2HB TYR 28 1HB TYR 28 5.371 2.401 0.743 102 HD1 TYR 28 1HD TYR 28 1.791 3.010 0.341 103 HD2 TYR 28 2HD TYR 28 5.633 3.546 -1.407 104 HE1 TYR 28 1HE TYR 28 0.857 4.710 -1.171 105 HE2 TYR 28 2HE TYR 28 4.711 5.248 -2.925 106 HH TYR 28 HH TYR 28 1.568 6.576 -2.519 107 H TYR 29 H TYR 29 2.058 0.351 0.996 108 HA TYR 29 HA TYR 29 0.682 0.144 -1.596 109 1HB TYR 29 2HB TYR 29 0.318 -1.665 0.799 110 2HB TYR 29 1HB TYR 29 -0.773 -1.628 -0.582 111 HD1 TYR 29 1HD TYR 29 -0.302 -2.882 -2.514 112 HD2 TYR 29 2HD TYR 29 2.745 -2.296 0.395 113 HE1 TYR 29 1HE TYR 29 1.122 -4.511 -3.685 114 HE2 TYR 29 2HE TYR 29 4.178 -3.920 -0.766 115 HH TYR 29 HH TYR 29 3.952 -5.803 -2.309 116 H TYR 30 H TYR 30 -1.580 0.670 -1.539 117 HA TYR 30 HA TYR 30 -2.368 2.263 0.814 118 1HB TYR 30 2HB TYR 30 -1.706 3.838 -0.869 119 2HB TYR 30 1HB TYR 30 -2.633 2.997 -2.101 120 HD1 TYR 30 1HD TYR 30 -2.726 5.464 0.554 121 HD2 TYR 30 2HD TYR 30 -5.116 3.119 -2.071 122 HE1 TYR 30 1HE TYR 30 -4.637 6.943 0.984 123 HE2 TYR 30 2HE TYR 30 -7.039 4.593 -1.644 124 HH TYR 30 HH TYR 30 -6.741 7.599 -0.090 125 H ASN 31 H ASN 31 -4.267 1.733 1.648 126 HA ASN 31 HA ASN 31 -5.919 -0.253 0.375 127 1HB ASN 31 2HB ASN 31 -5.435 -0.096 2.871 128 2HB ASN 31 1HB ASN 31 -6.537 1.276 2.906 129 1HD2 ASN 31 1HD2 ASN 31 -6.745 -1.283 4.249 130 2HD2 ASN 31 2HD2 ASN 31 -8.232 -1.990 3.721 131 H THR 32 H THR 32 -7.446 0.228 -1.072 132 HA THR 32 HA THR 32 -8.435 2.947 -1.289 133 HB THR 32 HB THR 32 -7.822 1.747 -3.338 134 HG1 THR 32 1HG THR 32 -9.302 3.125 -3.998 135 1HG2 THR 32 1HG2 THR 32 -10.114 -0.085 -2.618 136 2HG2 THR 32 2HG2 THR 32 -8.408 -0.521 -2.699 137 3HG2 THR 32 3HG2 THR 32 -9.273 -0.073 -4.167 138 H GLU 33 H GLU 33 -9.467 -0.058 0.032 139 HA GLU 33 HA GLU 33 -12.282 0.481 -0.058 140 1HB GLU 33 2HB GLU 33 -11.410 -1.815 0.075 141 2HB GLU 33 1HB GLU 33 -10.727 -1.465 1.659 142 1HG GLU 33 2HG GLU 33 -12.793 -2.714 1.861 143 2HG GLU 33 1HG GLU 33 -12.965 -1.101 2.552 144 H THR 34 H THR 34 -9.798 0.621 2.479 145 HA THR 34 HA THR 34 -11.644 1.929 4.306 146 HB THR 34 HB THR 34 -8.707 1.329 4.711 147 HG1 THR 34 1HG THR 34 -10.798 -0.351 4.572 148 1HG2 THR 34 1HG2 THR 34 -10.930 1.920 6.671 149 2HG2 THR 34 2HG2 THR 34 -9.593 2.993 6.257 150 3HG2 THR 34 3HG2 THR 34 -9.277 1.477 7.100 151 H LYS 35 H LYS 35 -9.240 2.730 2.014 152 HA LYS 35 HA LYS 35 -8.447 4.702 1.223 153 1HB LYS 35 2HB LYS 35 -10.398 6.010 3.130 154 2HB LYS 35 1HB LYS 35 -9.586 6.786 1.776 155 1HG LYS 35 2HG LYS 35 -10.773 5.323 0.222 156 2HG LYS 35 1HG LYS 35 -11.585 4.543 1.580 157 1HD LYS 35 2HD LYS 35 -12.614 6.677 2.193 158 2HD LYS 35 1HD LYS 35 -11.791 7.463 0.844 159 1HE LYS 35 2HE LYS 35 -14.104 6.955 0.275 160 2HE LYS 35 1HE LYS 35 -12.990 6.029 -0.729 161 1HZ LYS 35 1HZ LYS 35 -13.350 4.118 0.723 162 2HZ LYS 35 2HZ LYS 35 -14.803 4.650 0.041 163 3HZ LYS 35 3HZ LYS 35 -14.445 5.011 1.654 164 H GLN 36 H GLN 36 -6.637 3.749 2.563 165 HA GLN 36 HA GLN 36 -5.521 5.885 4.175 166 1HB GLN 36 2HB GLN 36 -4.908 4.313 6.015 167 2HB GLN 36 1HB GLN 36 -6.635 4.625 5.894 168 1HG GLN 36 2HG GLN 36 -6.967 2.509 4.767 169 2HG GLN 36 1HG GLN 36 -5.232 2.200 4.795 170 1HE2 GLN 36 1HE2 GLN 36 -4.909 3.306 7.475 171 2HE2 GLN 36 2HE2 GLN 36 -5.561 2.131 8.562 172 H SER 37 H SER 37 -3.213 5.409 4.741 173 HA SER 37 HA SER 37 -1.969 3.917 2.534 174 1HB SER 37 2HB SER 37 -0.707 6.006 4.329 175 2HB SER 37 1HB SER 37 -0.022 5.319 2.855 176 HG SER 37 HG SER 37 -1.507 6.398 1.652 177 H THR 38 H THR 38 -0.636 2.222 2.924 178 HA THR 38 HA THR 38 0.090 1.648 5.713 179 HB THR 38 HB THR 38 -1.903 0.336 5.243 180 HG1 THR 38 1HG THR 38 -0.200 -1.764 5.059 181 1HG2 THR 38 1HG2 THR 38 -1.772 0.229 2.821 182 2HG2 THR 38 2HG2 THR 38 -1.868 -1.402 3.487 183 3HG2 THR 38 3HG2 THR 38 -0.323 -0.769 2.918 184 H TRP 39 H TRP 39 1.849 0.207 6.004 185 HA TRP 39 HA TRP 39 3.728 0.167 3.735 186 1HB TRP 39 2HB TRP 39 4.126 0.104 6.726 187 2HB TRP 39 1HB TRP 39 5.409 -0.330 5.604 188 HD1 TRP 39 HD TRP 39 3.803 2.640 7.215 189 HE1 TRP 39 1HE TRP 39 4.912 4.795 6.333 190 HE3 TRP 39 3HE TRP 39 6.459 0.641 3.347 191 HZ2 TRP 39 2HZ TRP 39 6.685 5.538 4.246 192 HZ3 TRP 39 3HZ TRP 39 7.837 2.128 1.964 193 HH2 TRP 39 HH TRP 39 7.951 4.522 2.413 194 H GLU 40 H GLU 40 5.176 -1.736 3.623 195 HA GLU 40 HA GLU 40 5.558 -3.965 3.409 196 1HB GLU 40 2HB GLU 40 5.471 -3.933 5.879 197 2HB GLU 40 1HB GLU 40 3.739 -4.224 5.811 198 1HG GLU 40 2HG GLU 40 4.153 -6.374 4.714 199 2HG GLU 40 1HG GLU 40 5.889 -6.084 4.819 200 H LYS 41 H LYS 41 4.772 -5.548 2.141 201 HA LYS 41 HA LYS 41 2.255 -5.201 0.903 202 1HB LYS 41 2HB LYS 41 2.781 -7.333 -0.253 203 2HB LYS 41 1HB LYS 41 4.096 -6.168 -0.326 204 1HG LYS 41 2HG LYS 41 5.275 -7.350 1.434 205 2HG LYS 41 1HG LYS 41 3.937 -8.490 1.586 206 1HD LYS 41 2HD LYS 41 4.306 -9.240 -0.707 207 2HD LYS 41 1HD LYS 41 5.624 -8.081 -0.884 208 1HE LYS 41 2HE LYS 41 6.458 -10.337 -0.424 209 2HE LYS 41 1HE LYS 41 6.878 -9.211 0.865 210 1HZ LYS 41 1HZ LYS 41 4.635 -11.159 0.926 211 2HZ LYS 41 2HZ LYS 41 5.024 -10.073 2.163 212 3HZ LYS 41 3HZ LYS 41 6.102 -11.310 1.757 213 HA PRO 42 HA PRO 42 -0.208 -7.548 3.783 214 1HB PRO 42 2HB PRO 42 -2.520 -7.592 2.418 215 2HB PRO 42 1HB PRO 42 -1.900 -6.106 3.146 216 1HG PRO 42 2HG PRO 42 -1.770 -7.017 0.298 217 2HG PRO 42 1HG PRO 42 -2.129 -5.405 0.943 218 1HD PRO 42 2HD PRO 42 0.323 -6.149 -0.026 219 2HD PRO 42 1HD PRO 42 0.086 -4.879 1.190 220 HA PRO 5 HA PRO 5 -2.208 7.585 -7.377 221 1HB PRO 5 2HB PRO 5 0.010 8.933 -6.646 222 2HB PRO 5 1HB PRO 5 -0.372 8.602 -8.340 223 1HG PRO 5 2HG PRO 5 -0.788 11.112 -6.762 224 2HG PRO 5 1HG PRO 5 -0.171 10.918 -8.414 225 1HD PRO 5 2HD PRO 5 -2.744 11.620 -7.850 226 2HD PRO 5 1HD PRO 5 -2.277 10.727 -9.310 227 HA PRO 6 HA PRO 6 -3.082 7.919 -3.045 228 1HB PRO 6 2HB PRO 6 -1.429 5.602 -2.531 229 2HB PRO 6 1HB PRO 6 -3.186 5.731 -2.554 230 1HG PRO 6 2HG PRO 6 -1.779 4.337 -4.411 231 2HG PRO 6 1HG PRO 6 -3.340 5.106 -4.748 232 1HD PRO 6 2HD PRO 6 -0.576 6.090 -5.374 233 2HD PRO 6 1HD PRO 6 -2.035 6.111 -6.390 234 HA PRO 7 HA PRO 7 0.429 9.790 -1.070 235 1HB PRO 7 2HB PRO 7 -0.895 9.619 1.486 236 2HB PRO 7 1HB PRO 7 -0.721 11.026 0.437 237 1HG PRO 7 2HG PRO 7 -3.111 9.791 0.957 238 2HG PRO 7 1HG PRO 7 -2.777 10.729 -0.509 239 1HD PRO 7 2HD PRO 7 -2.751 7.756 -0.110 240 2HD PRO 7 1HD PRO 7 -3.367 8.710 -1.480 241 H LEU 8 H LEU 8 2.177 9.261 0.261 242 HA LEU 8 HA LEU 8 2.497 6.457 0.806 243 1HB LEU 8 2HB LEU 8 4.375 7.677 -0.033 244 2HB LEU 8 1HB LEU 8 4.229 8.892 1.224 245 HG LEU 8 HG LEU 8 4.724 6.805 2.795 246 1HD1 LEU 8 1HD1 LEU 8 6.652 5.659 1.309 247 2HD1 LEU 8 2HD1 LEU 8 5.418 5.919 0.079 248 3HD1 LEU 8 3HD1 LEU 8 5.042 4.978 1.524 249 1HD2 LEU 8 1HD2 LEU 8 7.091 7.428 2.713 250 2HD2 LEU 8 2HD2 LEU 8 6.042 8.846 2.691 251 3HD2 LEU 8 3HD2 LEU 8 6.809 8.293 1.203 252 HA PRO 9 HA PRO 9 1.279 6.666 5.086 253 1HB PRO 9 2HB PRO 9 2.645 4.230 5.712 254 2HB PRO 9 1HB PRO 9 0.930 4.463 5.392 255 1HG PRO 9 2HG PRO 9 2.673 3.072 3.758 256 2HG PRO 9 1HG PRO 9 1.119 3.750 3.247 257 1HD PRO 9 2HD PRO 9 3.878 4.805 2.844 258 2HD PRO 9 1HD PRO 9 2.468 4.888 1.771 259 HA PRO 10 HA PRO 10 4.829 8.220 7.250 260 1HB PRO 10 2HB PRO 10 3.853 8.353 9.759 261 2HB PRO 10 1HB PRO 10 3.306 9.445 8.480 262 1HG PRO 10 2HG PRO 10 2.001 6.971 9.549 263 2HG PRO 10 1HG PRO 10 1.268 8.531 9.133 264 1HD PRO 10 2HD PRO 10 1.195 6.348 7.493 265 2HD PRO 10 1HD PRO 10 1.153 8.020 6.898 Start of MODEL 3 1 H SER 15 H SER 15 -9.398 -6.591 0.346 2 HA SER 15 HA SER 15 -7.902 -7.145 -2.073 3 1HB SER 15 2HB SER 15 -10.929 -7.157 -2.087 4 2HB SER 15 1HB SER 15 -9.903 -7.186 -3.522 5 HG SER 15 HG SER 15 -9.083 -9.185 -2.816 6 H MET 16 H MET 16 -8.799 -5.504 -3.853 7 HA MET 16 HA MET 16 -8.911 -3.342 -4.531 8 1HB MET 16 2HB MET 16 -10.249 -2.827 -1.873 9 2HB MET 16 1HB MET 16 -10.333 -1.812 -3.304 10 1HG MET 16 2HG MET 16 -11.457 -3.680 -4.493 11 2HG MET 16 1HG MET 16 -11.488 -4.567 -2.969 12 1HE MET 16 1HE MET 16 -15.235 -3.553 -3.346 13 2HE MET 16 2HE MET 16 -14.107 -4.871 -3.023 14 3HE MET 16 3HE MET 16 -14.119 -4.087 -4.603 15 H TRP 17 H TRP 17 -6.515 -3.627 -4.124 16 HA TRP 17 HA TRP 17 -5.601 -1.532 -2.263 17 1HB TRP 17 2HB TRP 17 -4.335 -4.213 -2.834 18 2HB TRP 17 1HB TRP 17 -3.468 -2.891 -2.064 19 HD1 TRP 17 HD TRP 17 -6.439 -5.264 -1.426 20 HE1 TRP 17 1HE TRP 17 -6.779 -5.453 1.118 21 HE3 TRP 17 3HE TRP 17 -3.031 -1.774 0.114 22 HZ2 TRP 17 2HZ TRP 17 -5.739 -4.281 3.466 23 HZ3 TRP 17 3HZ TRP 17 -2.767 -1.372 2.523 24 HH2 TRP 17 HH TRP 17 -4.093 -2.598 4.164 25 H THR 18 H THR 18 -3.447 -0.643 -2.857 26 HA THR 18 HA THR 18 -2.950 -0.721 -5.760 27 HB THR 18 HB THR 18 -2.457 1.679 -5.748 28 HG1 THR 18 1HG THR 18 -2.497 2.838 -3.935 29 1HG2 THR 18 1HG2 THR 18 -4.755 2.524 -5.421 30 2HG2 THR 18 2HG2 THR 18 -5.177 1.009 -4.622 31 3HG2 THR 18 3HG2 THR 18 -4.719 1.008 -6.324 32 H GLU 19 H GLU 19 -0.826 -0.789 -6.370 33 HA GLU 19 HA GLU 19 1.125 -1.015 -4.185 34 1HB GLU 19 2HB GLU 19 0.865 -3.009 -5.567 35 2HB GLU 19 1HB GLU 19 1.226 -2.075 -7.013 36 1HG GLU 19 2HG GLU 19 3.479 -1.638 -6.152 37 2HG GLU 19 1HG GLU 19 3.111 -2.608 -4.726 38 H HIS 20 H HIS 20 2.738 0.378 -3.975 39 HA HIS 20 HA HIS 20 3.711 1.900 -6.260 40 1HB HIS 20 2HB HIS 20 2.487 3.163 -3.808 41 2HB HIS 20 1HB HIS 20 3.604 4.028 -4.856 42 HD1 HIS 20 1HD HIS 20 2.749 4.690 -7.211 43 HD2 HIS 20 2HD HIS 20 -0.085 2.800 -4.833 44 HE1 HIS 20 1HE HIS 20 0.547 5.064 -8.366 45 HE2 HIS 20 2HE HIS 20 -1.164 3.999 -6.853 46 H LYS 21 H LYS 21 5.729 3.111 -5.710 47 HA LYS 21 HA LYS 21 7.180 1.730 -3.547 48 1HB LYS 21 2HB LYS 21 8.262 2.680 -6.203 49 2HB LYS 21 1HB LYS 21 9.215 1.940 -4.921 50 1HG LYS 21 2HG LYS 21 7.926 -0.121 -5.147 51 2HG LYS 21 1HG LYS 21 6.963 0.621 -6.426 52 1HD LYS 21 2HD LYS 21 8.631 -0.729 -7.470 53 2HD LYS 21 1HD LYS 21 9.089 0.957 -7.709 54 1HE LYS 21 2HE LYS 21 11.030 -0.368 -7.102 55 2HE LYS 21 1HE LYS 21 10.653 0.788 -5.825 56 1HZ LYS 21 1HZ LYS 21 9.572 -0.988 -4.590 57 2HZ LYS 21 2HZ LYS 21 11.181 -1.390 -4.923 58 3HZ LYS 21 3HZ LYS 21 9.932 -2.095 -5.818 59 H SER 22 H SER 22 7.489 3.083 -1.915 60 HA SER 22 HA SER 22 7.419 5.833 -1.916 61 1HB SER 22 2HB SER 22 7.391 4.368 0.107 62 2HB SER 22 1HB SER 22 9.121 4.118 -0.099 63 HG SER 22 HG SER 22 9.433 6.336 0.208 64 HA PRO 23 HA PRO 23 11.034 7.308 -3.962 65 1HB PRO 23 2HB PRO 23 11.162 9.383 -1.850 66 2HB PRO 23 1HB PRO 23 11.028 9.565 -3.603 67 1HG PRO 23 2HG PRO 23 8.936 10.035 -2.018 68 2HG PRO 23 1HG PRO 23 8.732 9.244 -3.593 69 1HD PRO 23 2HD PRO 23 8.756 8.036 -0.853 70 2HD PRO 23 1HD PRO 23 7.716 7.656 -2.240 71 H ASP 24 H ASP 24 11.075 6.535 -0.584 72 HA ASP 24 HA ASP 24 13.922 6.860 -0.282 73 1HB ASP 24 2HB ASP 24 11.878 5.503 1.494 74 2HB ASP 24 1HB ASP 24 13.564 5.774 1.926 75 H GLY 25 H GLY 25 12.422 4.898 -2.209 76 1HA GLY 25 2HA GLY 25 13.166 2.987 -3.281 77 2HA GLY 25 1HA GLY 25 14.455 2.863 -2.092 78 H ARG 26 H ARG 26 11.051 3.123 -1.305 79 HA ARG 26 HA ARG 26 11.149 0.362 -0.277 80 1HB ARG 26 2HB ARG 26 9.673 2.742 0.821 81 2HB ARG 26 1HB ARG 26 9.488 1.098 1.408 82 1HG ARG 26 2HG ARG 26 11.859 2.909 1.629 83 2HG ARG 26 1HG ARG 26 10.949 2.094 2.892 84 1HD ARG 26 2HD ARG 26 11.783 -0.081 1.998 85 2HD ARG 26 1HD ARG 26 12.827 0.835 0.913 86 HE ARG 26 HE ARG 26 13.270 1.723 3.529 87 1HH1 ARG 26 1HH1 ARG 26 13.759 -1.120 1.572 88 2HH1 ARG 26 2HH1 ARG 26 15.149 -1.648 2.461 89 1HH2 ARG 26 1HH2 ARG 26 15.099 1.031 4.705 90 2HH2 ARG 26 2HH2 ARG 26 15.909 -0.429 4.240 91 H THR 27 H THR 27 8.965 -0.661 -0.078 92 HA THR 27 HA THR 27 7.260 0.124 -2.354 93 HB THR 27 HB THR 27 7.563 -2.654 -1.191 94 HG1 THR 27 1HG THR 27 9.375 -1.539 -2.511 95 1HG2 THR 27 1HG2 THR 27 5.399 -2.202 -2.282 96 2HG2 THR 27 2HG2 THR 27 6.360 -3.375 -3.181 97 3HG2 THR 27 3HG2 THR 27 6.253 -1.708 -3.743 98 H TYR 28 H TYR 28 5.601 1.241 -1.482 99 HA TYR 28 HA TYR 28 4.337 0.149 0.939 100 1HB TYR 28 2HB TYR 28 3.642 2.305 1.536 101 2HB TYR 28 1HB TYR 28 5.268 2.546 0.907 102 HD1 TYR 28 1HD TYR 28 5.597 3.620 -1.293 103 HD2 TYR 28 2HD TYR 28 1.725 3.227 0.428 104 HE1 TYR 28 1HE TYR 28 4.738 5.320 -2.849 105 HE2 TYR 28 2HE TYR 28 0.856 4.923 -1.125 106 HH TYR 28 HH TYR 28 1.623 6.737 -2.499 107 H TYR 29 H TYR 29 1.991 0.307 1.096 108 HA TYR 29 HA TYR 29 0.663 0.172 -1.529 109 1HB TYR 29 2HB TYR 29 0.292 -1.711 0.809 110 2HB TYR 29 1HB TYR 29 -0.745 -1.678 -0.614 111 HD1 TYR 29 1HD TYR 29 -0.217 -2.996 -2.458 112 HD2 TYR 29 2HD TYR 29 2.818 -2.122 0.392 113 HE1 TYR 29 1HE TYR 29 1.304 -4.552 -3.607 114 HE2 TYR 29 2HE TYR 29 4.345 -3.673 -0.747 115 HH TYR 29 HH TYR 29 3.704 -4.951 -3.836 116 H TYR 30 H TYR 30 -1.568 0.707 -1.548 117 HA TYR 30 HA TYR 30 -2.542 2.116 0.846 118 1HB TYR 30 2HB TYR 30 -1.717 3.817 -0.641 119 2HB TYR 30 1HB TYR 30 -2.548 3.096 -2.011 120 HD1 TYR 30 1HD TYR 30 -5.068 3.179 -2.079 121 HD2 TYR 30 2HD TYR 30 -2.788 5.407 0.734 122 HE1 TYR 30 1HE TYR 30 -7.002 4.649 -1.686 123 HE2 TYR 30 2HE TYR 30 -4.712 6.879 1.140 124 HH TYR 30 HH TYR 30 -7.846 6.144 0.090 125 H ASN 31 H ASN 31 -4.485 1.428 1.460 126 HA ASN 31 HA ASN 31 -6.019 -0.320 -0.272 127 1HB ASN 31 2HB ASN 31 -5.735 -0.910 2.095 128 2HB ASN 31 1HB ASN 31 -6.532 0.585 2.572 129 1HD2 ASN 31 1HD2 ASN 31 -8.170 -0.453 3.659 130 2HD2 ASN 31 2HD2 ASN 31 -9.417 -1.336 2.852 131 H THR 32 H THR 32 -7.856 0.199 -1.327 132 HA THR 32 HA THR 32 -8.711 2.990 -1.190 133 HB THR 32 HB THR 32 -8.312 2.315 -3.420 134 HG1 THR 32 1HG THR 32 -10.137 3.494 -3.507 135 1HG2 THR 32 1HG2 THR 32 -9.516 0.367 -4.434 136 2HG2 THR 32 2HG2 THR 32 -10.020 -0.092 -2.807 137 3HG2 THR 32 3HG2 THR 32 -8.308 -0.068 -3.226 138 H GLU 33 H GLU 33 -9.647 0.004 0.065 139 HA GLU 33 HA GLU 33 -12.478 0.321 0.005 140 1HB GLU 33 2HB GLU 33 -10.574 -1.410 1.539 141 2HB GLU 33 1HB GLU 33 -12.247 -1.301 2.067 142 1HG GLU 33 2HG GLU 33 -12.969 -2.021 -0.176 143 2HG GLU 33 1HG GLU 33 -11.276 -2.207 -0.631 144 H THR 34 H THR 34 -10.247 0.502 2.771 145 HA THR 34 HA THR 34 -12.122 2.170 4.224 146 HB THR 34 HB THR 34 -9.389 1.142 5.019 147 HG1 THR 34 1HG THR 34 -10.547 -0.415 6.145 148 1HG2 THR 34 1HG2 THR 34 -11.529 2.506 6.652 149 2HG2 THR 34 2HG2 THR 34 -9.920 3.130 6.289 150 3HG2 THR 34 3HG2 THR 34 -10.102 1.714 7.322 151 H LYS 35 H LYS 35 -9.489 2.538 2.134 152 HA LYS 35 HA LYS 35 -8.446 4.359 1.265 153 1HB LYS 35 2HB LYS 35 -10.227 6.029 3.045 154 2HB LYS 35 1HB LYS 35 -9.336 6.577 1.632 155 1HG LYS 35 2HG LYS 35 -10.726 5.235 0.185 156 2HG LYS 35 1HG LYS 35 -11.566 4.553 1.579 157 1HD LYS 35 2HD LYS 35 -11.535 7.485 0.857 158 2HD LYS 35 1HD LYS 35 -12.832 6.364 0.440 159 1HE LYS 35 2HE LYS 35 -13.277 5.949 2.782 160 2HE LYS 35 1HE LYS 35 -11.908 6.956 3.250 161 1HZ LYS 35 1HZ LYS 35 -13.025 8.871 2.307 162 2HZ LYS 35 2HZ LYS 35 -14.012 8.132 3.464 163 3HZ LYS 35 3HZ LYS 35 -14.329 7.909 1.818 164 H GLN 36 H GLN 36 -6.608 3.486 2.483 165 HA GLN 36 HA GLN 36 -5.511 5.536 4.209 166 1HB GLN 36 2HB GLN 36 -5.040 4.124 6.084 167 2HB GLN 36 1HB GLN 36 -6.761 4.002 5.743 168 1HG GLN 36 2HG GLN 36 -4.889 2.006 4.568 169 2HG GLN 36 1HG GLN 36 -5.357 1.870 6.263 170 1HE2 GLN 36 1HE2 GLN 36 -6.490 -0.016 5.993 171 2HE2 GLN 36 2HE2 GLN 36 -7.987 -0.102 5.134 172 H SER 37 H SER 37 -3.226 5.171 4.690 173 HA SER 37 HA SER 37 -1.925 3.630 2.545 174 1HB SER 37 2HB SER 37 -0.720 5.891 4.159 175 2HB SER 37 1HB SER 37 -0.095 5.180 2.669 176 HG SER 37 HG SER 37 -1.188 7.157 2.291 177 H THR 38 H THR 38 -0.338 2.149 3.039 178 HA THR 38 HA THR 38 0.489 1.873 5.827 179 HB THR 38 HB THR 38 -1.529 0.450 5.541 180 HG1 THR 38 1HG THR 38 -0.493 -1.439 6.398 181 1HG2 THR 38 1HG2 THR 38 -1.182 -0.105 3.158 182 2HG2 THR 38 2HG2 THR 38 -1.421 -1.540 4.154 183 3HG2 THR 38 3HG2 THR 38 0.198 -1.105 3.609 184 H TRP 39 H TRP 39 2.242 0.324 6.124 185 HA TRP 39 HA TRP 39 4.042 0.279 3.792 186 1HB TRP 39 2HB TRP 39 4.562 0.192 6.771 187 2HB TRP 39 1HB TRP 39 5.806 -0.144 5.573 188 HD1 TRP 39 HD TRP 39 4.086 2.707 7.320 189 HE1 TRP 39 1HE TRP 39 5.057 4.938 6.465 190 HE3 TRP 39 3HE TRP 39 6.740 0.942 3.339 191 HZ2 TRP 39 2HZ TRP 39 6.735 5.822 4.361 192 HZ3 TRP 39 3HZ TRP 39 7.994 2.529 1.958 193 HH2 TRP 39 HH TRP 39 8.002 4.918 2.460 194 H GLU 40 H GLU 40 5.530 -1.631 3.701 195 HA GLU 40 HA GLU 40 5.905 -3.862 3.498 196 1HB GLU 40 2HB GLU 40 5.794 -3.897 5.949 197 2HB GLU 40 1HB GLU 40 4.048 -4.084 5.875 198 1HG GLU 40 2HG GLU 40 4.315 -6.243 4.777 199 2HG GLU 40 1HG GLU 40 6.068 -6.056 4.827 200 H LYS 41 H LYS 41 5.123 -5.452 2.224 201 HA LYS 41 HA LYS 41 2.671 -5.031 0.883 202 1HB LYS 41 2HB LYS 41 3.190 -7.035 -0.358 203 2HB LYS 41 1HB LYS 41 4.662 -6.098 -0.143 204 1HG LYS 41 2HG LYS 41 5.359 -7.578 1.659 205 2HG LYS 41 1HG LYS 41 3.868 -8.506 1.483 206 1HD LYS 41 2HD LYS 41 4.533 -8.996 -0.870 207 2HD LYS 41 1HD LYS 41 6.078 -8.205 -0.547 208 1HE LYS 41 2HE LYS 41 6.313 -10.603 -0.313 209 2HE LYS 41 1HE LYS 41 6.505 -9.823 1.256 210 1HZ LYS 41 1HZ LYS 41 4.058 -11.188 0.272 211 2HZ LYS 41 2HZ LYS 41 4.197 -10.395 1.759 212 3HZ LYS 41 3HZ LYS 41 5.125 -11.775 1.448 213 HA PRO 42 HA PRO 42 0.024 -7.427 3.545 214 1HB PRO 42 2HB PRO 42 -2.244 -7.229 2.160 215 2HB PRO 42 1HB PRO 42 -1.505 -5.801 2.897 216 1HG PRO 42 2HG PRO 42 -1.487 -6.690 0.049 217 2HG PRO 42 1HG PRO 42 -1.616 -5.053 0.712 218 1HD PRO 42 2HD PRO 42 0.717 -6.237 -0.266 219 2HD PRO 42 1HD PRO 42 0.642 -4.800 0.770 220 HA PRO 5 HA PRO 5 -1.988 7.656 -7.262 221 1HB PRO 5 2HB PRO 5 0.135 9.037 -6.363 222 2HB PRO 5 1HB PRO 5 -0.116 8.723 -8.083 223 1HG PRO 5 2HG PRO 5 -0.674 11.204 -6.509 224 2HG PRO 5 1HG PRO 5 0.036 11.038 -8.125 225 1HD PRO 5 2HD PRO 5 -2.590 11.679 -7.667 226 2HD PRO 5 1HD PRO 5 -2.009 10.874 -9.138 227 HA PRO 6 HA PRO 6 -3.135 7.926 -2.977 228 1HB PRO 6 2HB PRO 6 -1.466 5.630 -2.407 229 2HB PRO 6 1HB PRO 6 -3.224 5.723 -2.522 230 1HG PRO 6 2HG PRO 6 -1.689 4.384 -4.317 231 2HG PRO 6 1HG PRO 6 -3.246 5.121 -4.728 232 1HD PRO 6 2HD PRO 6 -0.475 6.173 -5.198 233 2HD PRO 6 1HD PRO 6 -1.881 6.174 -6.288 234 HA PRO 7 HA PRO 7 0.279 9.857 -0.905 235 1HB PRO 7 2HB PRO 7 -1.041 9.609 1.645 236 2HB PRO 7 1HB PRO 7 -0.920 11.033 0.611 237 1HG PRO 7 2HG PRO 7 -3.260 9.691 1.118 238 2HG PRO 7 1HG PRO 7 -2.969 10.678 -0.324 239 1HD PRO 7 2HD PRO 7 -2.845 7.701 -0.001 240 2HD PRO 7 1HD PRO 7 -3.475 8.671 -1.355 241 H LEU 8 H LEU 8 2.045 9.363 0.394 242 HA LEU 8 HA LEU 8 2.453 6.568 0.934 243 1HB LEU 8 2HB LEU 8 4.273 7.864 0.057 244 2HB LEU 8 1HB LEU 8 4.132 9.042 1.350 245 HG LEU 8 HG LEU 8 4.718 6.946 2.860 246 1HD1 LEU 8 1HD1 LEU 8 5.382 6.134 0.095 247 2HD1 LEU 8 2HD1 LEU 8 4.923 5.153 1.489 248 3HD1 LEU 8 3HD1 LEU 8 6.564 5.779 1.350 249 1HD2 LEU 8 1HD2 LEU 8 6.023 9.011 2.692 250 2HD2 LEU 8 2HD2 LEU 8 6.756 8.426 1.199 251 3HD2 LEU 8 3HD2 LEU 8 7.065 7.589 2.720 252 HA PRO 9 HA PRO 9 1.281 6.741 5.229 253 1HB PRO 9 2HB PRO 9 2.806 4.374 5.824 254 2HB PRO 9 1HB PRO 9 1.065 4.523 5.593 255 1HG PRO 9 2HG PRO 9 2.743 3.187 3.879 256 2HG PRO 9 1HG PRO 9 1.176 3.872 3.415 257 1HD PRO 9 2HD PRO 9 3.926 4.960 2.989 258 2HD PRO 9 1HD PRO 9 2.516 4.999 1.909 259 HA PRO 10 HA PRO 10 4.854 8.385 7.302 260 1HB PRO 10 2HB PRO 10 3.819 8.870 9.716 261 2HB PRO 10 1HB PRO 10 3.268 9.763 8.295 262 1HG PRO 10 2HG PRO 10 1.980 7.460 9.702 263 2HG PRO 10 1HG PRO 10 1.233 8.924 9.038 264 1HD PRO 10 2HD PRO 10 1.290 6.470 7.766 265 2HD PRO 10 1HD PRO 10 1.080 8.028 6.944 Start of MODEL 4 1 H SER 15 H SER 15 -8.019 -5.813 1.746 2 HA SER 15 HA SER 15 -8.133 -7.333 -0.697 3 1HB SER 15 2HB SER 15 -10.699 -6.426 0.630 4 2HB SER 15 1HB SER 15 -10.576 -7.046 -1.016 5 HG SER 15 HG SER 15 -11.188 -8.677 0.459 6 H MET 16 H MET 16 -8.506 -6.039 -2.533 7 HA MET 16 HA MET 16 -8.275 -4.151 -3.784 8 1HB MET 16 2HB MET 16 -9.714 -2.812 -1.486 9 2HB MET 16 1HB MET 16 -9.582 -2.206 -3.133 10 1HG MET 16 2HG MET 16 -11.014 -4.715 -2.287 11 2HG MET 16 1HG MET 16 -11.772 -3.178 -2.701 12 1HE MET 16 1HE MET 16 -12.501 -6.051 -4.065 13 2HE MET 16 2HE MET 16 -12.739 -5.485 -5.718 14 3HE MET 16 3HE MET 16 -13.328 -4.522 -4.363 15 H TRP 17 H TRP 17 -6.087 -3.854 -3.796 16 HA TRP 17 HA TRP 17 -5.061 -1.839 -1.922 17 1HB TRP 17 2HB TRP 17 -3.624 -4.388 -2.682 18 2HB TRP 17 1HB TRP 17 -2.951 -3.085 -1.706 19 HD1 TRP 17 HD TRP 17 -5.460 -5.968 -1.535 20 HE1 TRP 17 1HE TRP 17 -6.006 -6.428 0.937 21 HE3 TRP 17 3HE TRP 17 -3.053 -1.985 0.579 22 HZ2 TRP 17 2HZ TRP 17 -5.482 -5.257 3.451 23 HZ3 TRP 17 3HZ TRP 17 -3.127 -1.730 3.023 24 HH2 TRP 17 HH TRP 17 -4.316 -3.331 4.425 25 H THR 18 H THR 18 -3.521 -0.463 -2.717 26 HA THR 18 HA THR 18 -3.069 -0.557 -5.607 27 HB THR 18 HB THR 18 -2.346 1.842 -3.992 28 HG1 THR 18 1HG THR 18 -4.596 2.508 -4.140 29 1HG2 THR 18 1HG2 THR 18 -3.691 1.422 -6.656 30 2HG2 THR 18 2HG2 THR 18 -1.988 1.799 -6.397 31 3HG2 THR 18 3HG2 THR 18 -3.228 2.983 -5.981 32 H GLU 19 H GLU 19 -0.991 -0.675 -6.413 33 HA GLU 19 HA GLU 19 1.114 -1.079 -4.402 34 1HB GLU 19 2HB GLU 19 0.639 -2.970 -5.920 35 2HB GLU 19 1HB GLU 19 1.048 -1.952 -7.295 36 1HG GLU 19 2HG GLU 19 3.331 -1.721 -6.430 37 2HG GLU 19 1HG GLU 19 2.913 -2.777 -5.081 38 H HIS 20 H HIS 20 2.602 0.410 -4.141 39 HA HIS 20 HA HIS 20 3.602 1.921 -6.421 40 1HB HIS 20 2HB HIS 20 2.398 3.211 -3.967 41 2HB HIS 20 1HB HIS 20 3.427 4.066 -5.111 42 HD1 HIS 20 1HD HIS 20 2.439 4.495 -7.497 43 HD2 HIS 20 2HD HIS 20 -0.222 2.816 -4.781 44 HE1 HIS 20 1HE HIS 20 0.165 4.748 -8.540 45 HE2 HIS 20 2HE HIS 20 -1.436 3.776 -6.854 46 H LYS 21 H LYS 21 5.574 3.234 -5.773 47 HA LYS 21 HA LYS 21 7.037 1.769 -3.674 48 1HB LYS 21 2HB LYS 21 8.032 2.867 -6.300 49 2HB LYS 21 1HB LYS 21 9.093 2.276 -5.029 50 1HG LYS 21 2HG LYS 21 8.026 0.068 -5.193 51 2HG LYS 21 1HG LYS 21 7.015 0.674 -6.508 52 1HD LYS 21 2HD LYS 21 8.986 1.107 -7.857 53 2HD LYS 21 1HD LYS 21 10.031 0.594 -6.532 54 1HE LYS 21 2HE LYS 21 9.795 -1.178 -8.186 55 2HE LYS 21 1HE LYS 21 9.076 -1.652 -6.648 56 1HZ LYS 21 1HZ LYS 21 7.569 -0.612 -8.985 57 2HZ LYS 21 2HZ LYS 21 6.900 -1.141 -7.526 58 3HZ LYS 21 3HZ LYS 21 7.679 -2.242 -8.545 59 H SER 22 H SER 22 7.391 2.988 -1.952 60 HA SER 22 HA SER 22 7.233 5.726 -1.723 61 1HB SER 22 2HB SER 22 7.311 4.132 0.187 62 2HB SER 22 1HB SER 22 9.029 3.900 -0.113 63 HG SER 22 HG SER 22 9.453 5.892 0.592 64 HA PRO 23 HA PRO 23 10.755 7.377 -3.816 65 1HB PRO 23 2HB PRO 23 10.812 9.439 -1.694 66 2HB PRO 23 1HB PRO 23 10.623 9.625 -3.440 67 1HG PRO 23 2HG PRO 23 8.551 9.978 -1.799 68 2HG PRO 23 1HG PRO 23 8.344 9.182 -3.372 69 1HD PRO 23 2HD PRO 23 8.542 7.961 -0.641 70 2HD PRO 23 1HD PRO 23 7.448 7.546 -1.976 71 H ASP 24 H ASP 24 10.849 6.505 -0.478 72 HA ASP 24 HA ASP 24 13.688 6.971 -0.190 73 1HB ASP 24 2HB ASP 24 12.010 7.142 1.705 74 2HB ASP 24 1HB ASP 24 11.895 5.386 1.654 75 H GLY 25 H GLY 25 12.230 4.961 -2.095 76 1HA GLY 25 2HA GLY 25 13.064 3.094 -3.188 77 2HA GLY 25 1HA GLY 25 14.327 2.981 -1.970 78 H ARG 26 H ARG 26 10.826 3.050 -1.434 79 HA ARG 26 HA ARG 26 11.013 0.270 -0.450 80 1HB ARG 26 2HB ARG 26 9.059 2.178 0.762 81 2HB ARG 26 1HB ARG 26 9.785 0.739 1.457 82 1HG ARG 26 2HG ARG 26 11.201 3.347 0.985 83 2HG ARG 26 1HG ARG 26 10.549 2.801 2.529 84 1HD ARG 26 2HD ARG 26 12.029 0.751 2.257 85 2HD ARG 26 1HD ARG 26 12.826 1.629 0.952 86 HE ARG 26 HE ARG 26 12.730 3.222 3.285 87 1HH1 ARG 26 1HH1 ARG 26 14.361 0.455 1.933 88 2HH1 ARG 26 2HH1 ARG 26 15.798 0.683 2.873 89 1HH2 ARG 26 1HH2 ARG 26 14.615 3.526 4.526 90 2HH2 ARG 26 2HH2 ARG 26 15.942 2.428 4.348 91 H THR 27 H THR 27 8.853 -0.802 -0.306 92 HA THR 27 HA THR 27 7.132 0.045 -2.545 93 HB THR 27 HB THR 27 7.485 -2.758 -1.450 94 HG1 THR 27 1HG THR 27 8.314 -2.753 -3.879 95 1HG2 THR 27 1HG2 THR 27 6.008 -1.746 -3.883 96 2HG2 THR 27 2HG2 THR 27 5.268 -2.361 -2.407 97 3HG2 THR 27 3HG2 THR 27 6.214 -3.439 -3.434 98 H TYR 28 H TYR 28 5.474 1.133 -1.648 99 HA TYR 28 HA TYR 28 4.229 0.007 0.768 100 1HB TYR 28 2HB TYR 28 3.537 2.173 1.386 101 2HB TYR 28 1HB TYR 28 5.190 2.373 0.807 102 HD1 TYR 28 1HD TYR 28 5.556 3.302 -1.508 103 HD2 TYR 28 2HD TYR 28 1.742 3.325 0.378 104 HE1 TYR 28 1HE TYR 28 4.800 5.045 -3.069 105 HE2 TYR 28 2HE TYR 28 0.976 5.066 -1.179 106 HH TYR 28 HH TYR 28 1.903 6.795 -2.610 107 H TYR 29 H TYR 29 1.825 0.382 0.938 108 HA TYR 29 HA TYR 29 0.536 0.203 -1.703 109 1HB TYR 29 2HB TYR 29 0.063 -1.641 0.646 110 2HB TYR 29 1HB TYR 29 -0.936 -1.596 -0.803 111 HD1 TYR 29 1HD TYR 29 -0.290 -2.748 -2.763 112 HD2 TYR 29 2HD TYR 29 2.476 -2.317 0.440 113 HE1 TYR 29 1HE TYR 29 1.221 -4.347 -3.861 114 HE2 TYR 29 2HE TYR 29 3.995 -3.916 -0.649 115 HH TYR 29 HH TYR 29 3.879 -5.746 -2.283 116 H TYR 30 H TYR 30 -1.714 0.717 -1.744 117 HA TYR 30 HA TYR 30 -2.574 2.404 0.516 118 1HB TYR 30 2HB TYR 30 -2.049 3.701 -1.518 119 2HB TYR 30 1HB TYR 30 -3.216 2.745 -2.423 120 HD1 TYR 30 1HD TYR 30 -5.668 2.847 -1.645 121 HD2 TYR 30 2HD TYR 30 -2.716 5.655 -0.421 122 HE1 TYR 30 1HE TYR 30 -7.443 4.435 -1.033 123 HE2 TYR 30 2HE TYR 30 -4.483 7.247 0.204 124 HH TYR 30 HH TYR 30 -7.751 6.368 0.455 125 H ASN 31 H ASN 31 -4.131 1.401 1.622 126 HA ASN 31 HA ASN 31 -5.764 -0.661 0.514 127 1HB ASN 31 2HB ASN 31 -5.047 -0.390 2.957 128 2HB ASN 31 1HB ASN 31 -6.310 0.829 3.082 129 1HD2 ASN 31 1HD2 ASN 31 -6.139 -1.629 4.524 130 2HD2 ASN 31 2HD2 ASN 31 -7.535 -2.560 4.110 131 H THR 32 H THR 32 -7.650 -0.483 -0.552 132 HA THR 32 HA THR 32 -8.835 2.174 -0.806 133 HB THR 32 HB THR 32 -9.542 1.584 -2.851 134 HG1 THR 32 1HG THR 32 -10.365 -0.832 -1.614 135 1HG2 THR 32 1HG2 THR 32 -8.259 -0.091 -3.967 136 2HG2 THR 32 2HG2 THR 32 -7.964 -0.952 -2.460 137 3HG2 THR 32 3HG2 THR 32 -7.220 0.623 -2.732 138 H GLU 33 H GLU 33 -9.389 -0.744 0.888 139 HA GLU 33 HA GLU 33 -12.223 -0.599 1.084 140 1HB GLU 33 2HB GLU 33 -10.170 -1.968 2.828 141 2HB GLU 33 1HB GLU 33 -11.908 -2.149 3.031 142 1HG GLU 33 2HG GLU 33 -10.348 -2.897 0.566 143 2HG GLU 33 1HG GLU 33 -10.914 -4.016 1.805 144 H THR 34 H THR 34 -9.626 0.264 3.365 145 HA THR 34 HA THR 34 -11.539 1.772 4.978 146 HB THR 34 HB THR 34 -8.594 1.374 5.513 147 HG1 THR 34 1HG THR 34 -10.596 -0.128 6.801 148 1HG2 THR 34 1HG2 THR 34 -9.600 3.175 6.797 149 2HG2 THR 34 2HG2 THR 34 -9.262 1.803 7.852 150 3HG2 THR 34 3HG2 THR 34 -10.911 2.109 7.304 151 H LYS 35 H LYS 35 -9.443 2.270 2.421 152 HA LYS 35 HA LYS 35 -8.676 4.102 1.329 153 1HB LYS 35 2HB LYS 35 -10.480 5.693 3.160 154 2HB LYS 35 1HB LYS 35 -9.856 6.194 1.595 155 1HG LYS 35 2HG LYS 35 -11.167 4.449 0.504 156 2HG LYS 35 1HG LYS 35 -11.781 3.930 2.077 157 1HD LYS 35 2HD LYS 35 -12.839 6.098 2.399 158 2HD LYS 35 1HD LYS 35 -12.180 6.668 0.865 159 1HE LYS 35 2HE LYS 35 -14.520 6.012 0.634 160 2HE LYS 35 1HE LYS 35 -13.468 4.974 -0.327 161 1HZ LYS 35 1HZ LYS 35 -14.562 4.284 2.348 162 2HZ LYS 35 2HZ LYS 35 -13.616 3.281 1.367 163 3HZ LYS 35 3HZ LYS 35 -15.172 3.722 0.873 164 H GLN 36 H GLN 36 -6.745 3.392 2.678 165 HA GLN 36 HA GLN 36 -5.597 5.779 3.848 166 1HB GLN 36 2HB GLN 36 -4.891 4.681 5.917 167 2HB GLN 36 1HB GLN 36 -6.645 4.721 5.789 168 1HG GLN 36 2HG GLN 36 -6.766 2.429 5.284 169 2HG GLN 36 1HG GLN 36 -5.033 2.328 4.976 170 1HE2 GLN 36 1HE2 GLN 36 -3.598 2.344 6.733 171 2HE2 GLN 36 2HE2 GLN 36 -4.123 1.965 8.334 172 H SER 37 H SER 37 -3.257 5.436 4.377 173 HA SER 37 HA SER 37 -2.070 3.655 2.364 174 1HB SER 37 2HB SER 37 -0.850 6.050 3.762 175 2HB SER 37 1HB SER 37 -0.128 5.135 2.439 176 HG SER 37 HG SER 37 -1.324 7.169 1.935 177 H THR 38 H THR 38 -0.528 2.150 2.914 178 HA THR 38 HA THR 38 0.362 2.030 5.697 179 HB THR 38 HB THR 38 -1.660 0.655 5.634 180 HG1 THR 38 1HG THR 38 0.622 -0.040 6.585 181 1HG2 THR 38 1HG2 THR 38 -0.198 -0.916 3.505 182 2HG2 THR 38 2HG2 THR 38 -1.657 0.048 3.276 183 3HG2 THR 38 3HG2 THR 38 -1.707 -1.401 4.279 184 H TRP 39 H TRP 39 2.010 0.361 6.057 185 HA TRP 39 HA TRP 39 3.851 0.189 3.765 186 1HB TRP 39 2HB TRP 39 4.296 0.052 6.755 187 2HB TRP 39 1HB TRP 39 5.551 -0.299 5.574 188 HD1 TRP 39 HD TRP 39 3.932 2.544 7.397 189 HE1 TRP 39 1HE TRP 39 4.995 4.765 6.636 190 HE3 TRP 39 3HE TRP 39 6.526 0.844 3.342 191 HZ2 TRP 39 2HZ TRP 39 6.705 5.672 4.573 192 HZ3 TRP 39 3HZ TRP 39 7.843 2.443 2.028 193 HH2 TRP 39 HH TRP 39 7.938 4.807 2.631 194 H GLU 40 H GLU 40 5.241 -1.785 3.724 195 HA GLU 40 HA GLU 40 5.533 -4.030 3.559 196 1HB GLU 40 2HB GLU 40 5.402 -3.982 6.014 197 2HB GLU 40 1HB GLU 40 3.654 -4.148 5.925 198 1HG GLU 40 2HG GLU 40 4.670 -6.268 6.457 199 2HG GLU 40 1HG GLU 40 3.926 -6.337 4.861 200 H LYS 41 H LYS 41 4.725 -5.596 2.298 201 HA LYS 41 HA LYS 41 2.199 -5.185 1.048 202 1HB LYS 41 2HB LYS 41 2.753 -7.228 -0.226 203 2HB LYS 41 1HB LYS 41 4.073 -6.066 -0.221 204 1HG LYS 41 2HG LYS 41 5.231 -7.354 1.480 205 2HG LYS 41 1HG LYS 41 3.890 -8.496 1.550 206 1HD LYS 41 2HD LYS 41 5.387 -9.585 0.163 207 2HD LYS 41 1HD LYS 41 4.332 -8.772 -0.996 208 1HE LYS 41 2HE LYS 41 6.981 -7.702 -0.025 209 2HE LYS 41 1HE LYS 41 6.743 -8.571 -1.540 210 1HZ LYS 41 1HZ LYS 41 5.145 -6.809 -2.178 211 2HZ LYS 41 2HZ LYS 41 6.729 -6.250 -1.992 212 3HZ LYS 41 3HZ LYS 41 5.581 -5.948 -0.788 213 HA PRO 42 HA PRO 42 -0.138 -7.696 3.917 214 1HB PRO 42 2HB PRO 42 -2.533 -7.556 2.708 215 2HB PRO 42 1HB PRO 42 -1.824 -6.162 3.534 216 1HG PRO 42 2HG PRO 42 -1.905 -6.793 0.611 217 2HG PRO 42 1HG PRO 42 -2.171 -5.244 1.429 218 1HD PRO 42 2HD PRO 42 0.190 -5.951 0.229 219 2HD PRO 42 1HD PRO 42 0.069 -4.795 1.570 220 HA PRO 5 HA PRO 5 -1.224 7.949 -7.416 221 1HB PRO 5 2HB PRO 5 0.814 9.647 -6.264 222 2HB PRO 5 1HB PRO 5 0.973 8.457 -7.558 223 1HG PRO 5 2HG PRO 5 1.221 11.154 -7.936 224 2HG PRO 5 1HG PRO 5 0.703 10.025 -9.200 225 1HD PRO 5 2HD PRO 5 -0.949 11.838 -7.483 226 2HD PRO 5 1HD PRO 5 -1.119 11.454 -9.211 227 HA PRO 6 HA PRO 6 -2.693 8.414 -3.242 228 1HB PRO 6 2HB PRO 6 -1.334 5.980 -2.484 229 2HB PRO 6 1HB PRO 6 -3.054 6.239 -2.774 230 1HG PRO 6 2HG PRO 6 -1.471 4.716 -4.374 231 2HG PRO 6 1HG PRO 6 -2.929 5.548 -4.941 232 1HD PRO 6 2HD PRO 6 -0.055 6.356 -5.229 233 2HD PRO 6 1HD PRO 6 -1.380 6.462 -6.409 234 HA PRO 7 HA PRO 7 0.729 10.064 -0.972 235 1HB PRO 7 2HB PRO 7 -0.366 10.318 1.466 236 2HB PRO 7 1HB PRO 7 -0.905 11.306 0.104 237 1HG PRO 7 2HG PRO 7 -2.163 8.868 1.292 238 2HG PRO 7 1HG PRO 7 -2.931 10.362 0.721 239 1HD PRO 7 2HD PRO 7 -2.807 8.027 -0.733 240 2HD PRO 7 1HD PRO 7 -2.979 9.644 -1.450 241 H LEU 8 H LEU 8 2.388 9.451 0.414 242 HA LEU 8 HA LEU 8 2.578 6.634 0.944 243 1HB LEU 8 2HB LEU 8 4.489 7.940 0.143 244 2HB LEU 8 1HB LEU 8 4.439 8.927 1.594 245 HG LEU 8 HG LEU 8 4.850 6.695 2.846 246 1HD1 LEU 8 1HD1 LEU 8 5.812 4.938 1.631 247 2HD1 LEU 8 2HD1 LEU 8 6.003 5.927 0.186 248 3HD1 LEU 8 3HD1 LEU 8 4.397 5.413 0.697 249 1HD2 LEU 8 1HD2 LEU 8 6.469 8.526 2.687 250 2HD2 LEU 8 2HD2 LEU 8 7.004 7.917 1.121 251 3HD2 LEU 8 3HD2 LEU 8 7.259 6.953 2.575 252 HA PRO 9 HA PRO 9 1.253 6.815 5.191 253 1HB PRO 9 2HB PRO 9 2.634 4.361 5.806 254 2HB PRO 9 1HB PRO 9 0.911 4.607 5.526 255 1HG PRO 9 2HG PRO 9 2.564 3.205 3.843 256 2HG PRO 9 1HG PRO 9 1.054 3.980 3.341 257 1HD PRO 9 2HD PRO 9 3.871 4.915 3.009 258 2HD PRO 9 1HD PRO 9 2.495 5.053 1.894 259 HA PRO 10 HA PRO 10 4.820 8.219 7.447 260 1HB PRO 10 2HB PRO 10 3.693 8.726 9.822 261 2HB PRO 10 1HB PRO 10 3.289 9.683 8.392 262 1HG PRO 10 2HG PRO 10 1.749 7.482 9.697 263 2HG PRO 10 1HG PRO 10 1.161 8.988 8.973 264 1HD PRO 10 2HD PRO 10 1.146 6.503 7.733 265 2HD PRO 10 1HD PRO 10 1.044 8.064 6.895 Start of MODEL 5 1 H SER 15 H SER 15 -10.196 -7.859 -0.053 2 HA SER 15 HA SER 15 -7.480 -7.896 -1.190 3 1HB SER 15 2HB SER 15 -10.054 -8.967 -2.373 4 2HB SER 15 1HB SER 15 -8.475 -9.010 -3.159 5 HG SER 15 HG SER 15 -7.861 -10.158 -1.076 6 H MET 16 H MET 16 -7.990 -5.483 -0.634 7 HA MET 16 HA MET 16 -8.663 -4.223 -3.182 8 1HB MET 16 2HB MET 16 -9.817 -3.341 -0.527 9 2HB MET 16 1HB MET 16 -10.006 -2.494 -2.052 10 1HG MET 16 2HG MET 16 -11.016 -5.266 -1.476 11 2HG MET 16 1HG MET 16 -11.986 -3.796 -1.433 12 1HE MET 16 1HE MET 16 -12.714 -2.419 -3.560 13 2HE MET 16 2HE MET 16 -12.018 -2.676 -5.161 14 3HE MET 16 3HE MET 16 -10.999 -2.111 -3.836 15 H TRP 17 H TRP 17 -6.234 -4.250 -3.027 16 HA TRP 17 HA TRP 17 -5.317 -1.824 -1.632 17 1HB TRP 17 2HB TRP 17 -3.670 -4.340 -1.931 18 2HB TRP 17 1HB TRP 17 -3.225 -2.880 -1.058 19 HD1 TRP 17 HD TRP 17 -5.737 -5.808 -0.814 20 HE1 TRP 17 1HE TRP 17 -6.292 -6.169 1.673 21 HE3 TRP 17 3HE TRP 17 -3.179 -1.851 1.178 22 HZ2 TRP 17 2HZ TRP 17 -5.723 -4.948 4.147 23 HZ3 TRP 17 3HZ TRP 17 -3.236 -1.525 3.616 24 HH2 TRP 17 HH TRP 17 -4.483 -3.040 5.067 25 H THR 18 H THR 18 -3.610 -0.689 -2.624 26 HA THR 18 HA THR 18 -3.173 -1.380 -5.458 27 HB THR 18 HB THR 18 -2.760 1.004 -5.873 28 HG1 THR 18 1HG THR 18 -2.058 1.789 -3.933 29 1HG2 THR 18 1HG2 THR 18 -5.040 0.145 -6.133 30 2HG2 THR 18 2HG2 THR 18 -5.050 1.820 -5.583 31 3HG2 THR 18 3HG2 THR 18 -5.374 0.515 -4.441 32 H GLU 19 H GLU 19 -1.048 -1.078 -6.311 33 HA GLU 19 HA GLU 19 1.015 -1.304 -4.234 34 1HB GLU 19 2HB GLU 19 0.634 -3.166 -5.923 35 2HB GLU 19 1HB GLU 19 1.291 -2.078 -7.135 36 1HG GLU 19 2HG GLU 19 2.791 -2.836 -4.647 37 2HG GLU 19 1HG GLU 19 2.883 -3.763 -6.143 38 H HIS 20 H HIS 20 2.587 0.115 -4.026 39 HA HIS 20 HA HIS 20 3.396 1.839 -6.216 40 1HB HIS 20 2HB HIS 20 2.049 2.833 -3.726 41 2HB HIS 20 1HB HIS 20 3.258 3.827 -4.531 42 HD1 HIS 20 1HD HIS 20 2.692 4.318 -7.160 43 HD2 HIS 20 2HD HIS 20 -0.457 3.120 -4.729 44 HE1 HIS 20 1HE HIS 20 0.604 4.996 -8.384 45 HE2 HIS 20 2HE HIS 20 -1.287 4.331 -6.858 46 H LYS 21 H LYS 21 5.340 3.205 -5.516 47 HA LYS 21 HA LYS 21 6.884 1.704 -3.505 48 1HB LYS 21 2HB LYS 21 7.836 2.777 -6.159 49 2HB LYS 21 1HB LYS 21 8.899 2.134 -4.916 50 1HG LYS 21 2HG LYS 21 7.660 -0.022 -5.066 51 2HG LYS 21 1HG LYS 21 6.768 0.646 -6.434 52 1HD LYS 21 2HD LYS 21 9.771 0.398 -6.315 53 2HD LYS 21 1HD LYS 21 8.705 -0.774 -7.089 54 1HE LYS 21 2HE LYS 21 7.894 0.972 -8.603 55 2HE LYS 21 1HE LYS 21 8.964 2.140 -7.827 56 1HZ LYS 21 1HZ LYS 21 10.860 0.823 -8.542 57 2HZ LYS 21 2HZ LYS 21 9.922 1.287 -9.871 58 3HZ LYS 21 3HZ LYS 21 9.832 -0.298 -9.287 59 H SER 22 H SER 22 7.333 2.920 -1.821 60 HA SER 22 HA SER 22 7.128 5.650 -1.574 61 1HB SER 22 2HB SER 22 7.347 4.049 0.319 62 2HB SER 22 1HB SER 22 9.055 3.868 -0.068 63 HG SER 22 HG SER 22 9.464 5.801 0.725 64 HA PRO 23 HA PRO 23 10.471 7.460 -3.812 65 1HB PRO 23 2HB PRO 23 10.648 9.412 -1.588 66 2HB PRO 23 1HB PRO 23 10.359 9.688 -3.311 67 1HG PRO 23 2HG PRO 23 8.380 9.930 -1.546 68 2HG PRO 23 1HG PRO 23 8.094 9.208 -3.141 69 1HD PRO 23 2HD PRO 23 8.442 7.863 -0.486 70 2HD PRO 23 1HD PRO 23 7.295 7.494 -1.788 71 H ASP 24 H ASP 24 10.832 6.596 -0.457 72 HA ASP 24 HA ASP 24 13.674 7.033 -0.388 73 1HB ASP 24 2HB ASP 24 11.865 5.500 1.495 74 2HB ASP 24 1HB ASP 24 13.557 5.881 1.803 75 H GLY 25 H GLY 25 12.059 5.018 -2.209 76 1HA GLY 25 2HA GLY 25 12.856 3.207 -3.428 77 2HA GLY 25 1HA GLY 25 14.212 3.090 -2.318 78 H ARG 26 H ARG 26 10.799 3.120 -1.425 79 HA ARG 26 HA ARG 26 11.105 0.324 -0.523 80 1HB ARG 26 2HB ARG 26 9.149 2.125 0.819 81 2HB ARG 26 1HB ARG 26 10.050 0.765 1.472 82 1HG ARG 26 2HG ARG 26 11.214 3.459 0.820 83 2HG ARG 26 1HG ARG 26 10.738 2.916 2.428 84 1HD ARG 26 2HD ARG 26 12.406 1.212 2.434 85 2HD ARG 26 1HD ARG 26 12.763 1.474 0.728 86 HE ARG 26 HE ARG 26 13.252 3.877 1.986 87 1HH1 ARG 26 1HH1 ARG 26 14.448 0.611 2.216 88 2HH1 ARG 26 2HH1 ARG 26 16.035 1.094 2.713 89 1HH2 ARG 26 1HH2 ARG 26 15.336 4.518 2.635 90 2HH2 ARG 26 2HH2 ARG 26 16.541 3.313 2.951 91 H THR 27 H THR 27 8.980 -0.815 -0.261 92 HA THR 27 HA THR 27 7.177 -0.069 -2.471 93 HB THR 27 HB THR 27 7.621 -2.804 -1.251 94 HG1 THR 27 1HG THR 27 9.393 -2.283 -2.504 95 1HG2 THR 27 1HG2 THR 27 5.361 -2.559 -2.112 96 2HG2 THR 27 2HG2 THR 27 6.300 -3.602 -3.181 97 3HG2 THR 27 3HG2 THR 27 5.986 -1.927 -3.635 98 H TYR 28 H TYR 28 5.503 1.040 -1.602 99 HA TYR 28 HA TYR 28 4.292 -0.039 0.854 100 1HB TYR 28 2HB TYR 28 3.680 2.101 1.521 101 2HB TYR 28 1HB TYR 28 5.249 2.373 0.772 102 HD1 TYR 28 1HD TYR 28 1.684 3.059 0.619 103 HD2 TYR 28 2HD TYR 28 5.377 3.452 -1.461 104 HE1 TYR 28 1HE TYR 28 0.683 4.783 -0.820 105 HE2 TYR 28 2HE TYR 28 4.384 5.176 -2.906 106 HH TYR 28 HH TYR 28 1.416 6.675 -2.226 107 H TYR 29 H TYR 29 1.901 0.278 1.039 108 HA TYR 29 HA TYR 29 0.603 0.028 -1.595 109 1HB TYR 29 2HB TYR 29 0.115 -1.693 0.841 110 2HB TYR 29 1HB TYR 29 -0.877 -1.719 -0.612 111 HD1 TYR 29 1HD TYR 29 2.541 -2.369 0.667 112 HD2 TYR 29 2HD TYR 29 -0.243 -2.999 -2.488 113 HE1 TYR 29 1HE TYR 29 4.053 -4.035 -0.325 114 HE2 TYR 29 2HE TYR 29 1.261 -4.669 -3.488 115 HH TYR 29 HH TYR 29 3.907 -5.981 -1.842 116 H TYR 30 H TYR 30 -1.413 0.898 -1.819 117 HA TYR 30 HA TYR 30 -2.396 2.470 0.474 118 1HB TYR 30 2HB TYR 30 -1.695 3.958 -1.273 119 2HB TYR 30 1HB TYR 30 -2.535 3.019 -2.497 120 HD1 TYR 30 1HD TYR 30 -2.828 5.650 -0.013 121 HD2 TYR 30 2HD TYR 30 -5.020 3.099 -2.619 122 HE1 TYR 30 1HE TYR 30 -4.789 7.108 0.220 123 HE2 TYR 30 2HE TYR 30 -6.990 4.554 -2.391 124 HH TYR 30 HH TYR 30 -7.893 6.204 -0.804 125 H ASN 31 H ASN 31 -4.016 1.421 1.399 126 HA ASN 31 HA ASN 31 -5.674 -0.475 0.134 127 1HB ASN 31 2HB ASN 31 -5.251 -0.342 2.594 128 2HB ASN 31 1HB ASN 31 -6.266 1.094 2.652 129 1HD2 ASN 31 1HD2 ASN 31 -6.180 -2.340 2.346 130 2HD2 ASN 31 2HD2 ASN 31 -7.881 -2.605 2.474 131 H THR 32 H THR 32 -7.305 -0.183 -1.220 132 HA THR 32 HA THR 32 -8.372 2.479 -1.652 133 HB THR 32 HB THR 32 -7.821 1.243 -3.635 134 HG1 THR 32 1HG THR 32 -10.272 0.954 -4.335 135 1HG2 THR 32 1HG2 THR 32 -9.009 -0.850 -4.226 136 2HG2 THR 32 2HG2 THR 32 -9.722 -0.869 -2.614 137 3HG2 THR 32 3HG2 THR 32 -7.979 -1.029 -2.807 138 H GLU 33 H GLU 33 -9.195 -0.115 0.307 139 HA GLU 33 HA GLU 33 -12.065 0.174 0.070 140 1HB GLU 33 2HB GLU 33 -11.044 -2.011 0.622 141 2HB GLU 33 1HB GLU 33 -10.434 -1.333 2.125 142 1HG GLU 33 2HG GLU 33 -12.692 -0.980 2.919 143 2HG GLU 33 1HG GLU 33 -13.343 -1.560 1.386 144 H THR 34 H THR 34 -10.040 0.323 2.984 145 HA THR 34 HA THR 34 -11.784 2.136 4.302 146 HB THR 34 HB THR 34 -8.898 1.563 5.007 147 HG1 THR 34 1HG THR 34 -11.039 0.220 6.228 148 1HG2 THR 34 1HG2 THR 34 -9.629 2.087 7.291 149 2HG2 THR 34 2HG2 THR 34 -11.244 2.457 6.688 150 3HG2 THR 34 3HG2 THR 34 -9.873 3.455 6.206 151 H LYS 35 H LYS 35 -9.336 2.488 2.000 152 HA LYS 35 HA LYS 35 -8.490 4.275 0.892 153 1HB LYS 35 2HB LYS 35 -10.277 5.999 2.616 154 2HB LYS 35 1HB LYS 35 -9.515 6.454 1.098 155 1HG LYS 35 2HG LYS 35 -10.881 4.820 -0.090 156 2HG LYS 35 1HG LYS 35 -11.639 4.345 1.433 157 1HD LYS 35 2HD LYS 35 -12.464 6.658 1.705 158 2HD LYS 35 1HD LYS 35 -11.765 7.069 0.137 159 1HE LYS 35 2HE LYS 35 -13.202 5.383 -0.926 160 2HE LYS 35 1HE LYS 35 -13.914 5.013 0.644 161 1HZ LYS 35 1HZ LYS 35 -14.694 7.316 0.766 162 2HZ LYS 35 2HZ LYS 35 -15.327 6.509 -0.578 163 3HZ LYS 35 3HZ LYS 35 -14.065 7.616 -0.777 164 H GLN 36 H GLN 36 -6.689 3.435 2.355 165 HA GLN 36 HA GLN 36 -5.425 5.763 3.535 166 1HB GLN 36 2HB GLN 36 -4.915 4.682 5.650 167 2HB GLN 36 1HB GLN 36 -6.659 4.753 5.422 168 1HG GLN 36 2HG GLN 36 -6.761 2.449 4.860 169 2HG GLN 36 1HG GLN 36 -5.003 2.329 4.772 170 1HE2 GLN 36 1HE2 GLN 36 -3.804 2.377 6.706 171 2HE2 GLN 36 2HE2 GLN 36 -4.531 2.004 8.228 172 H SER 37 H SER 37 -3.123 5.268 4.123 173 HA SER 37 HA SER 37 -2.058 3.272 2.246 174 1HB SER 37 2HB SER 37 -1.081 5.939 3.161 175 2HB SER 37 1HB SER 37 0.103 4.724 2.683 176 HG SER 37 HG SER 37 -0.347 5.274 0.720 177 H THR 38 H THR 38 -0.237 2.010 2.873 178 HA THR 38 HA THR 38 0.401 1.914 5.708 179 HB THR 38 HB THR 38 -1.611 0.462 5.394 180 HG1 THR 38 1HG THR 38 0.806 -0.244 6.478 181 1HG2 THR 38 1HG2 THR 38 -1.133 -0.319 3.121 182 2HG2 THR 38 2HG2 THR 38 -1.336 -1.679 4.226 183 3HG2 THR 38 3HG2 THR 38 0.281 -1.196 3.710 184 H TRP 39 H TRP 39 2.154 0.379 6.184 185 HA TRP 39 HA TRP 39 4.086 0.271 3.965 186 1HB TRP 39 2HB TRP 39 4.404 0.267 6.971 187 2HB TRP 39 1HB TRP 39 5.727 -0.121 5.881 188 HD1 TRP 39 HD TRP 39 4.016 2.767 7.499 189 HE1 TRP 39 1HE TRP 39 5.056 4.972 6.667 190 HE3 TRP 39 3HE TRP 39 6.734 0.941 3.579 191 HZ2 TRP 39 2HZ TRP 39 6.804 5.818 4.613 192 HZ3 TRP 39 3HZ TRP 39 8.060 2.507 2.232 193 HH2 TRP 39 HH TRP 39 8.099 4.896 2.739 194 H GLU 40 H GLU 40 5.498 -1.600 3.832 195 HA GLU 40 HA GLU 40 5.936 -3.821 3.672 196 1HB GLU 40 2HB GLU 40 6.019 -3.689 6.134 197 2HB GLU 40 1HB GLU 40 4.295 -4.024 6.203 198 1HG GLU 40 2HG GLU 40 5.552 -6.020 6.694 199 2HG GLU 40 1HG GLU 40 4.686 -6.211 5.171 200 H LYS 41 H LYS 41 5.138 -5.464 2.502 201 HA LYS 41 HA LYS 41 2.539 -5.283 1.423 202 1HB LYS 41 2HB LYS 41 3.068 -7.457 0.350 203 2HB LYS 41 1HB LYS 41 4.335 -6.258 0.133 204 1HG LYS 41 2HG LYS 41 5.627 -7.310 1.929 205 2HG LYS 41 1HG LYS 41 4.360 -8.522 2.118 206 1HD LYS 41 2HD LYS 41 4.724 -9.259 -0.190 207 2HD LYS 41 1HD LYS 41 5.994 -8.046 -0.375 208 1HE LYS 41 2HE LYS 41 6.007 -10.341 1.582 209 2HE LYS 41 1HE LYS 41 6.927 -10.261 0.081 210 1HZ LYS 41 1HZ LYS 41 8.295 -9.677 1.979 211 2HZ LYS 41 2HZ LYS 41 7.232 -8.429 2.398 212 3HZ LYS 41 3HZ LYS 41 8.110 -8.341 0.956 213 HA PRO 42 HA PRO 42 0.376 -7.405 4.712 214 1HB PRO 42 2HB PRO 42 -2.059 -7.519 3.542 215 2HB PRO 42 1HB PRO 42 -1.402 -6.026 4.222 216 1HG PRO 42 2HG PRO 42 -1.476 -6.937 1.371 217 2HG PRO 42 1HG PRO 42 -1.825 -5.333 2.041 218 1HD PRO 42 2HD PRO 42 0.547 -5.959 0.880 219 2HD PRO 42 1HD PRO 42 0.402 -4.774 2.194 220 HA PRO 5 HA PRO 5 -1.547 8.740 -7.351 221 1HB PRO 5 2HB PRO 5 0.669 10.109 -6.076 222 2HB PRO 5 1HB PRO 5 0.674 9.149 -7.556 223 1HG PRO 5 2HG PRO 5 1.078 11.842 -7.521 224 2HG PRO 5 1HG PRO 5 0.366 10.979 -8.897 225 1HD PRO 5 2HD PRO 5 -0.997 12.546 -6.733 226 2HD PRO 5 1HD PRO 5 -1.323 12.520 -8.480 227 HA PRO 6 HA PRO 6 -2.793 8.611 -3.083 228 1HB PRO 6 2HB PRO 6 -1.362 6.104 -2.710 229 2HB PRO 6 1HB PRO 6 -3.100 6.387 -2.803 230 1HG PRO 6 2HG PRO 6 -1.730 5.069 -4.729 231 2HG PRO 6 1HG PRO 6 -3.170 6.043 -5.070 232 1HD PRO 6 2HD PRO 6 -0.278 6.769 -5.421 233 2HD PRO 6 1HD PRO 6 -1.653 7.064 -6.511 234 HA PRO 7 HA PRO 7 0.696 10.066 -0.796 235 1HB PRO 7 2HB PRO 7 -0.362 10.213 1.657 236 2HB PRO 7 1HB PRO 7 -0.917 11.260 0.344 237 1HG PRO 7 2HG PRO 7 -2.172 8.790 1.459 238 2HG PRO 7 1HG PRO 7 -2.939 10.302 0.940 239 1HD PRO 7 2HD PRO 7 -2.805 7.990 -0.578 240 2HD PRO 7 1HD PRO 7 -3.048 9.624 -1.235 241 H LEU 8 H LEU 8 2.366 9.412 0.508 242 HA LEU 8 HA LEU 8 2.595 6.589 1.004 243 1HB LEU 8 2HB LEU 8 4.482 7.910 0.184 244 2HB LEU 8 1HB LEU 8 4.428 8.916 1.621 245 HG LEU 8 HG LEU 8 4.902 6.717 2.903 246 1HD1 LEU 8 1HD1 LEU 8 5.998 5.926 0.220 247 2HD1 LEU 8 2HD1 LEU 8 4.449 5.348 0.831 248 3HD1 LEU 8 3HD1 LEU 8 5.934 4.970 1.699 249 1HD2 LEU 8 1HD2 LEU 8 6.992 7.977 1.127 250 2HD2 LEU 8 2HD2 LEU 8 7.309 7.010 2.569 251 3HD2 LEU 8 3HD2 LEU 8 6.483 8.563 2.710 252 HA PRO 9 HA PRO 9 1.295 6.793 5.261 253 1HB PRO 9 2HB PRO 9 2.700 4.405 5.983 254 2HB PRO 9 1HB PRO 9 0.987 4.587 5.611 255 1HG PRO 9 2HG PRO 9 2.832 3.211 4.063 256 2HG PRO 9 1HG PRO 9 1.255 3.793 3.508 257 1HD PRO 9 2HD PRO 9 3.964 4.933 3.067 258 2HD PRO 9 1HD PRO 9 2.534 4.971 2.016 259 HA PRO 10 HA PRO 10 4.795 8.400 7.480 260 1HB PRO 10 2HB PRO 10 3.697 8.766 9.899 261 2HB PRO 10 1HB PRO 10 3.204 9.736 8.507 262 1HG PRO 10 2HG PRO 10 1.849 7.373 9.742 263 2HG PRO 10 1HG PRO 10 1.139 8.885 9.148 264 1HD PRO 10 2HD PRO 10 1.169 6.533 7.729 265 2HD PRO 10 1HD PRO 10 1.081 8.142 6.986 Start of MODEL 6 1 H SER 15 H SER 15 -9.025 -7.785 0.025 2 HA SER 15 HA SER 15 -7.421 -7.414 -2.420 3 1HB SER 15 2HB SER 15 -10.434 -7.552 -2.129 4 2HB SER 15 1HB SER 15 -9.564 -7.293 -3.642 5 HG SER 15 HG SER 15 -9.038 -9.548 -2.033 6 H MET 16 H MET 16 -8.554 -5.489 -3.746 7 HA MET 16 HA MET 16 -8.856 -3.248 -3.947 8 1HB MET 16 2HB MET 16 -9.984 -3.735 -1.220 9 2HB MET 16 1HB MET 16 -9.742 -2.080 -1.759 10 1HG MET 16 2HG MET 16 -12.011 -2.838 -2.184 11 2HG MET 16 1HG MET 16 -11.161 -2.478 -3.686 12 1HE MET 16 1HE MET 16 -12.949 -3.717 -5.083 13 2HE MET 16 2HE MET 16 -13.883 -4.172 -3.656 14 3HE MET 16 3HE MET 16 -13.437 -5.396 -4.845 15 H TRP 17 H TRP 17 -6.350 -3.804 -3.830 16 HA TRP 17 HA TRP 17 -5.186 -1.782 -2.039 17 1HB TRP 17 2HB TRP 17 -4.108 -4.548 -2.591 18 2HB TRP 17 1HB TRP 17 -3.145 -3.262 -1.882 19 HD1 TRP 17 HD TRP 17 -6.040 -5.625 -1.070 20 HE1 TRP 17 1HE TRP 17 -6.361 -5.677 1.482 21 HE3 TRP 17 3HE TRP 17 -2.792 -1.899 0.229 22 HZ2 TRP 17 2HZ TRP 17 -5.363 -4.321 3.749 23 HZ3 TRP 17 3HZ TRP 17 -2.531 -1.344 2.607 24 HH2 TRP 17 HH TRP 17 -3.790 -2.528 4.330 25 H THR 18 H THR 18 -3.622 -0.506 -2.916 26 HA THR 18 HA THR 18 -2.986 -0.967 -5.757 27 HB THR 18 HB THR 18 -2.425 1.511 -5.775 28 HG1 THR 18 1HG THR 18 -4.116 1.999 -3.665 29 1HG2 THR 18 1HG2 THR 18 -4.478 0.673 -6.773 30 2HG2 THR 18 2HG2 THR 18 -4.787 2.206 -5.956 31 3HG2 THR 18 3HG2 THR 18 -5.275 0.689 -5.200 32 H GLU 19 H GLU 19 -0.851 -0.863 -6.436 33 HA GLU 19 HA GLU 19 1.117 -1.025 -4.262 34 1HB GLU 19 2HB GLU 19 0.927 -3.017 -5.659 35 2HB GLU 19 1HB GLU 19 1.254 -2.059 -7.097 36 1HG GLU 19 2HG GLU 19 3.485 -1.518 -6.170 37 2HG GLU 19 1HG GLU 19 3.145 -2.598 -4.819 38 H HIS 20 H HIS 20 2.694 0.387 -4.050 39 HA HIS 20 HA HIS 20 3.643 1.947 -6.316 40 1HB HIS 20 2HB HIS 20 2.319 3.137 -3.889 41 2HB HIS 20 1HB HIS 20 3.530 4.039 -4.793 42 HD1 HIS 20 1HD HIS 20 2.899 4.726 -7.246 43 HD2 HIS 20 2HD HIS 20 -0.190 3.013 -5.054 44 HE1 HIS 20 1HE HIS 20 0.796 5.253 -8.520 45 HE2 HIS 20 2HE HIS 20 -1.047 4.125 -7.226 46 H LYS 21 H LYS 21 5.718 2.983 -5.869 47 HA LYS 21 HA LYS 21 7.121 1.585 -3.691 48 1HB LYS 21 2HB LYS 21 7.720 1.144 -6.154 49 2HB LYS 21 1HB LYS 21 8.468 2.735 -6.117 50 1HG LYS 21 2HG LYS 21 10.028 2.057 -4.464 51 2HG LYS 21 1HG LYS 21 9.166 0.542 -4.182 52 1HD LYS 21 2HD LYS 21 9.669 -0.091 -6.546 53 2HD LYS 21 1HD LYS 21 10.679 1.353 -6.662 54 1HE LYS 21 2HE LYS 21 11.058 -0.948 -4.747 55 2HE LYS 21 1HE LYS 21 12.034 -0.610 -6.177 56 1HZ LYS 21 1HZ LYS 21 12.704 1.489 -5.158 57 2HZ LYS 21 2HZ LYS 21 13.133 0.170 -4.191 58 3HZ LYS 21 3HZ LYS 21 11.798 1.122 -3.777 59 H SER 22 H SER 22 7.337 2.887 -2.005 60 HA SER 22 HA SER 22 7.311 5.589 -1.805 61 1HB SER 22 2HB SER 22 7.358 4.203 0.165 62 2HB SER 22 1HB SER 22 8.973 3.624 -0.213 63 HG SER 22 HG SER 22 9.276 6.165 -0.156 64 HA PRO 23 HA PRO 23 10.741 7.194 -4.129 65 1HB PRO 23 2HB PRO 23 10.718 9.275 -1.997 66 2HB PRO 23 1HB PRO 23 10.684 9.461 -3.756 67 1HG PRO 23 2HG PRO 23 8.480 9.824 -2.310 68 2HG PRO 23 1HG PRO 23 8.411 9.020 -3.888 69 1HD PRO 23 2HD PRO 23 8.255 7.842 -1.150 70 2HD PRO 23 1HD PRO 23 7.415 7.362 -2.638 71 H ASP 24 H ASP 24 10.917 7.034 -0.593 72 HA ASP 24 HA ASP 24 13.660 7.399 -0.281 73 1HB ASP 24 2HB ASP 24 12.079 7.340 1.605 74 2HB ASP 24 1HB ASP 24 11.826 5.617 1.343 75 H GLY 25 H GLY 25 11.838 4.670 -1.403 76 1HA GLY 25 2HA GLY 25 13.129 3.186 -2.925 77 2HA GLY 25 1HA GLY 25 14.356 3.139 -1.666 78 H ARG 26 H ARG 26 10.883 3.018 -1.136 79 HA ARG 26 HA ARG 26 11.158 0.201 -0.301 80 1HB ARG 26 2HB ARG 26 9.220 1.975 1.104 81 2HB ARG 26 1HB ARG 26 10.062 0.555 1.699 82 1HG ARG 26 2HG ARG 26 11.336 3.237 1.221 83 2HG ARG 26 1HG ARG 26 10.767 2.652 2.784 84 1HD ARG 26 2HD ARG 26 12.893 1.341 1.093 85 2HD ARG 26 1HD ARG 26 13.190 2.346 2.510 86 HE ARG 26 HE ARG 26 11.557 0.415 3.461 87 1HH1 ARG 26 1HH1 ARG 26 14.522 0.339 1.629 88 2HH1 ARG 26 2HH1 ARG 26 15.043 -1.174 2.289 89 1HH2 ARG 26 1HH2 ARG 26 12.236 -1.578 4.336 90 2HH2 ARG 26 2HH2 ARG 26 13.743 -2.264 3.827 91 H THR 27 H THR 27 8.995 -0.906 -0.148 92 HA THR 27 HA THR 27 7.284 0.004 -2.363 93 HB THR 27 HB THR 27 7.434 -2.782 -1.196 94 HG1 THR 27 1HG THR 27 9.238 -1.578 -2.672 95 1HG2 THR 27 1HG2 THR 27 6.248 -1.749 -3.775 96 2HG2 THR 27 2HG2 THR 27 5.333 -2.242 -2.349 97 3HG2 THR 27 3HG2 THR 27 6.275 -3.431 -3.248 98 H TYR 28 H TYR 28 5.657 1.191 -1.511 99 HA TYR 28 HA TYR 28 4.335 0.173 0.911 100 1HB TYR 28 2HB TYR 28 3.738 2.346 1.486 101 2HB TYR 28 1HB TYR 28 5.331 2.567 0.771 102 HD1 TYR 28 1HD TYR 28 5.588 3.723 -1.349 103 HD2 TYR 28 2HD TYR 28 1.730 3.128 0.344 104 HE1 TYR 28 1HE TYR 28 4.658 5.398 -2.891 105 HE2 TYR 28 2HE TYR 28 0.790 4.798 -1.195 106 HH TYR 28 HH TYR 28 1.529 6.706 -2.524 107 H TYR 29 H TYR 29 1.949 0.520 1.026 108 HA TYR 29 HA TYR 29 0.689 0.323 -1.623 109 1HB TYR 29 2HB TYR 29 0.165 -1.532 0.707 110 2HB TYR 29 1HB TYR 29 -0.737 -1.521 -0.806 111 HD1 TYR 29 1HD TYR 29 0.065 -2.679 -2.704 112 HD2 TYR 29 2HD TYR 29 2.612 -2.129 0.660 113 HE1 TYR 29 1HE TYR 29 1.692 -4.242 -3.684 114 HE2 TYR 29 2HE TYR 29 4.243 -3.689 -0.309 115 HH TYR 29 HH TYR 29 4.093 -4.737 -3.535 116 H TYR 30 H TYR 30 -1.553 0.826 -1.684 117 HA TYR 30 HA TYR 30 -2.481 2.411 0.622 118 1HB TYR 30 2HB TYR 30 -1.821 3.938 -1.133 119 2HB TYR 30 1HB TYR 30 -2.740 3.033 -2.326 120 HD1 TYR 30 1HD TYR 30 -2.851 5.605 0.213 121 HD2 TYR 30 2HD TYR 30 -5.233 3.091 -2.256 122 HE1 TYR 30 1HE TYR 30 -4.787 7.062 0.610 123 HE2 TYR 30 2HE TYR 30 -7.180 4.543 -1.866 124 HH TYR 30 HH TYR 30 -7.958 6.166 -0.180 125 H ASN 31 H ASN 31 -4.177 1.458 1.514 126 HA ASN 31 HA ASN 31 -5.778 -0.456 0.090 127 1HB ASN 31 2HB ASN 31 -5.184 -0.587 2.548 128 2HB ASN 31 1HB ASN 31 -6.325 0.723 2.819 129 1HD2 ASN 31 1HD2 ASN 31 -7.625 -0.551 4.120 130 2HD2 ASN 31 2HD2 ASN 31 -8.629 -1.803 3.478 131 H THR 32 H THR 32 -7.451 0.028 -1.172 132 HA THR 32 HA THR 32 -8.625 2.684 -1.038 133 HB THR 32 HB THR 32 -8.151 1.883 -3.254 134 HG1 THR 32 1HG THR 32 -10.096 3.088 -3.009 135 1HG2 THR 32 1HG2 THR 32 -8.191 -0.513 -2.862 136 2HG2 THR 32 2HG2 THR 32 -9.284 -0.103 -4.186 137 3HG2 THR 32 3HG2 THR 32 -9.933 -0.462 -2.586 138 H GLU 33 H GLU 33 -9.245 -0.393 0.223 139 HA GLU 33 HA GLU 33 -12.101 -0.266 0.304 140 1HB GLU 33 2HB GLU 33 -10.611 -2.348 0.525 141 2HB GLU 33 1HB GLU 33 -10.364 -1.850 2.192 142 1HG GLU 33 2HG GLU 33 -13.062 -2.372 0.969 143 2HG GLU 33 1HG GLU 33 -12.131 -3.567 1.873 144 H THR 34 H THR 34 -9.574 0.184 2.776 145 HA THR 34 HA THR 34 -11.479 1.423 4.583 146 HB THR 34 HB THR 34 -8.494 1.096 4.939 147 HG1 THR 34 1HG THR 34 -9.676 -0.919 4.665 148 1HG2 THR 34 1HG2 THR 34 -9.008 1.319 7.329 149 2HG2 THR 34 2HG2 THR 34 -10.708 1.577 6.938 150 3HG2 THR 34 3HG2 THR 34 -9.499 2.755 6.428 151 H LYS 35 H LYS 35 -9.135 2.297 2.249 152 HA LYS 35 HA LYS 35 -8.614 4.278 1.278 153 1HB LYS 35 2HB LYS 35 -10.565 5.526 3.210 154 2HB LYS 35 1HB LYS 35 -9.870 6.300 1.793 155 1HG LYS 35 2HG LYS 35 -10.970 4.607 0.373 156 2HG LYS 35 1HG LYS 35 -11.731 3.934 1.818 157 1HD LYS 35 2HD LYS 35 -13.357 5.361 0.917 158 2HD LYS 35 1HD LYS 35 -12.618 6.296 2.219 159 1HE LYS 35 2HE LYS 35 -11.186 7.428 0.578 160 2HE LYS 35 1HE LYS 35 -11.962 6.516 -0.716 161 1HZ LYS 35 1HZ LYS 35 -12.918 8.710 -0.534 162 2HZ LYS 35 2HZ LYS 35 -13.293 8.458 1.095 163 3HZ LYS 35 3HZ LYS 35 -14.074 7.553 -0.101 164 H GLN 36 H GLN 36 -6.660 3.536 2.580 165 HA GLN 36 HA GLN 36 -5.542 5.880 3.813 166 1HB GLN 36 2HB GLN 36 -4.885 4.756 5.907 167 2HB GLN 36 1HB GLN 36 -6.631 4.906 5.755 168 1HG GLN 36 2HG GLN 36 -6.870 2.612 5.215 169 2HG GLN 36 1HG GLN 36 -5.133 2.420 5.016 170 1HE2 GLN 36 1HE2 GLN 36 -6.412 4.316 7.580 171 2HE2 GLN 36 2HE2 GLN 36 -6.048 3.228 8.869 172 H SER 37 H SER 37 -3.215 5.522 4.374 173 HA SER 37 HA SER 37 -2.031 3.653 2.436 174 1HB SER 37 2HB SER 37 -0.677 6.012 3.756 175 2HB SER 37 1HB SER 37 -0.143 5.120 2.331 176 HG SER 37 HG SER 37 -1.269 7.214 2.002 177 H THR 38 H THR 38 -0.420 2.220 3.051 178 HA THR 38 HA THR 38 0.554 2.242 5.779 179 HB THR 38 HB THR 38 -1.648 1.049 5.887 180 HG1 THR 38 1HG THR 38 -0.328 0.426 7.496 181 1HG2 THR 38 1HG2 THR 38 -0.199 -0.992 4.192 182 2HG2 THR 38 2HG2 THR 38 -1.590 -0.028 3.697 183 3HG2 THR 38 3HG2 THR 38 -1.762 -1.230 4.974 184 H TRP 39 H TRP 39 2.095 0.470 6.200 185 HA TRP 39 HA TRP 39 3.684 -0.128 3.788 186 1HB TRP 39 2HB TRP 39 4.443 -0.109 6.724 187 2HB TRP 39 1HB TRP 39 5.530 -0.499 5.399 188 HD1 TRP 39 HD TRP 39 4.093 2.445 7.280 189 HE1 TRP 39 1HE TRP 39 5.152 4.610 6.354 190 HE3 TRP 39 3HE TRP 39 6.380 0.497 3.172 191 HZ2 TRP 39 2HZ TRP 39 6.762 5.370 4.139 192 HZ3 TRP 39 3HZ TRP 39 7.648 1.983 1.703 193 HH2 TRP 39 HH TRP 39 7.849 4.367 2.176 194 H GLU 40 H GLU 40 2.960 -2.098 3.041 195 HA GLU 40 HA GLU 40 3.723 -4.490 4.145 196 1HB GLU 40 2HB GLU 40 2.194 -4.082 6.004 197 2HB GLU 40 1HB GLU 40 0.859 -3.847 4.884 198 1HG GLU 40 2HG GLU 40 0.740 -6.032 5.904 199 2HG GLU 40 1HG GLU 40 1.048 -6.178 4.173 200 H LYS 41 H LYS 41 3.559 -6.030 2.628 201 HA LYS 41 HA LYS 41 1.995 -5.423 0.249 202 1HB LYS 41 2HB LYS 41 3.264 -7.320 -0.761 203 2HB LYS 41 1HB LYS 41 4.284 -6.022 -0.157 204 1HG LYS 41 2HG LYS 41 4.852 -7.306 1.793 205 2HG LYS 41 1HG LYS 41 3.713 -8.573 1.336 206 1HD LYS 41 2HD LYS 41 5.955 -9.260 0.757 207 2HD LYS 41 1HD LYS 41 5.034 -8.965 -0.718 208 1HE LYS 41 2HE LYS 41 7.290 -8.047 -0.885 209 2HE LYS 41 1HE LYS 41 6.075 -6.770 -0.940 210 1HZ LYS 41 1HZ LYS 41 7.918 -6.159 0.486 211 2HZ LYS 41 2HZ LYS 41 7.678 -7.535 1.441 212 3HZ LYS 41 3HZ LYS 41 6.502 -6.320 1.400 213 HA PRO 42 HA PRO 42 -1.115 -8.366 1.539 214 1HB PRO 42 2HB PRO 42 -2.735 -8.174 -0.599 215 2HB PRO 42 1HB PRO 42 -2.605 -6.872 0.591 216 1HG PRO 42 2HG PRO 42 -1.315 -7.116 -2.099 217 2HG PRO 42 1HG PRO 42 -2.080 -5.703 -1.350 218 1HD PRO 42 2HD PRO 42 0.624 -6.111 -1.404 219 2HD PRO 42 1HD PRO 42 -0.204 -5.176 -0.144 220 HA PRO 5 HA PRO 5 -2.130 8.003 -7.267 221 1HB PRO 5 2HB PRO 5 0.151 9.219 -6.501 222 2HB PRO 5 1HB PRO 5 -0.243 8.941 -8.202 223 1HG PRO 5 2HG PRO 5 -0.490 11.440 -6.580 224 2HG PRO 5 1HG PRO 5 0.062 11.234 -8.253 225 1HD PRO 5 2HD PRO 5 -2.459 12.071 -7.562 226 2HD PRO 5 1HD PRO 5 -2.070 11.248 -9.084 227 HA PRO 6 HA PRO 6 -2.981 8.232 -2.922 228 1HB PRO 6 2HB PRO 6 -1.816 5.979 -2.078 229 2HB PRO 6 1HB PRO 6 -3.233 5.948 -3.135 230 1HG PRO 6 2HG PRO 6 -0.340 5.627 -3.841 231 2HG PRO 6 1HG PRO 6 -1.733 4.664 -4.376 232 1HD PRO 6 2HD PRO 6 -0.623 6.659 -5.873 233 2HD PRO 6 1HD PRO 6 -2.338 6.212 -5.971 234 HA PRO 7 HA PRO 7 0.566 10.008 -0.916 235 1HB PRO 7 2HB PRO 7 -0.389 10.209 1.579 236 2HB PRO 7 1HB PRO 7 -1.045 11.189 0.263 237 1HG PRO 7 2HG PRO 7 -2.140 8.695 1.497 238 2HG PRO 7 1HG PRO 7 -2.995 10.168 1.001 239 1HD PRO 7 2HD PRO 7 -2.888 7.860 -0.493 240 2HD PRO 7 1HD PRO 7 -3.157 9.479 -1.173 241 H LEU 8 H LEU 8 2.316 9.420 0.414 242 HA LEU 8 HA LEU 8 2.607 6.595 0.843 243 1HB LEU 8 2HB LEU 8 4.502 7.834 0.073 244 2HB LEU 8 1HB LEU 8 4.360 8.988 1.386 245 HG LEU 8 HG LEU 8 4.825 6.838 2.866 246 1HD1 LEU 8 1HD1 LEU 8 5.210 5.028 1.632 247 2HD1 LEU 8 2HD1 LEU 8 6.741 5.787 1.198 248 3HD1 LEU 8 3HD1 LEU 8 5.340 5.972 0.147 249 1HD2 LEU 8 1HD2 LEU 8 7.190 7.419 2.829 250 2HD2 LEU 8 2HD2 LEU 8 6.188 8.869 2.799 251 3HD2 LEU 8 3HD2 LEU 8 6.963 8.301 1.319 252 HA PRO 9 HA PRO 9 1.343 6.569 5.115 253 1HB PRO 9 2HB PRO 9 2.819 4.120 5.562 254 2HB PRO 9 1HB PRO 9 1.078 4.338 5.376 255 1HG PRO 9 2HG PRO 9 2.638 3.051 3.545 256 2HG PRO 9 1HG PRO 9 1.137 3.896 3.130 257 1HD PRO 9 2HD PRO 9 3.971 4.820 2.848 258 2HD PRO 9 1HD PRO 9 2.610 4.999 1.720 259 HA PRO 10 HA PRO 10 4.880 7.998 7.396 260 1HB PRO 10 2HB PRO 10 3.793 8.270 9.827 261 2HB PRO 10 1HB PRO 10 3.299 9.304 8.483 262 1HG PRO 10 2HG PRO 10 1.933 6.900 9.625 263 2HG PRO 10 1HG PRO 10 1.230 8.440 9.097 264 1HD PRO 10 2HD PRO 10 1.251 6.139 7.580 265 2HD PRO 10 1HD PRO 10 1.136 7.779 6.910 Start of MODEL 7 1 H SER 15 H SER 15 -10.238 -8.243 -1.491 2 HA SER 15 HA SER 15 -7.503 -7.495 -2.017 3 1HB SER 15 2HB SER 15 -8.002 -8.218 -4.337 4 2HB SER 15 1HB SER 15 -8.440 -9.444 -3.147 5 HG SER 15 HG SER 15 -10.047 -7.931 -4.820 6 H MET 16 H MET 16 -8.252 -5.247 -1.174 7 HA MET 16 HA MET 16 -8.854 -3.596 -3.536 8 1HB MET 16 2HB MET 16 -9.641 -2.802 -0.739 9 2HB MET 16 1HB MET 16 -10.219 -2.148 -2.266 10 1HG MET 16 2HG MET 16 -10.834 -4.872 -1.147 11 2HG MET 16 1HG MET 16 -11.927 -3.492 -1.211 12 1HE MET 16 1HE MET 16 -11.344 -2.250 -4.042 13 2HE MET 16 2HE MET 16 -12.983 -2.530 -3.457 14 3HE MET 16 3HE MET 16 -12.512 -3.089 -5.063 15 H TRP 17 H TRP 17 -6.410 -3.805 -3.540 16 HA TRP 17 HA TRP 17 -5.265 -1.612 -1.944 17 1HB TRP 17 2HB TRP 17 -3.862 -4.217 -2.562 18 2HB TRP 17 1HB TRP 17 -3.220 -2.878 -1.621 19 HD1 TRP 17 HD TRP 17 -5.868 -5.678 -1.389 20 HE1 TRP 17 1HE TRP 17 -6.311 -6.140 1.104 21 HE3 TRP 17 3HE TRP 17 -3.100 -1.891 0.646 22 HZ2 TRP 17 2HZ TRP 17 -5.583 -5.045 3.600 23 HZ3 TRP 17 3HZ TRP 17 -3.033 -1.670 3.090 24 HH2 TRP 17 HH TRP 17 -4.244 -3.213 4.539 25 H THR 18 H THR 18 -3.324 -0.677 -2.841 26 HA THR 18 HA THR 18 -2.982 -1.115 -5.736 27 HB THR 18 HB THR 18 -2.641 1.244 -6.107 28 HG1 THR 18 1HG THR 18 -2.147 2.516 -4.500 29 1HG2 THR 18 1HG2 THR 18 -4.956 0.481 -6.198 30 2HG2 THR 18 2HG2 THR 18 -4.872 2.132 -5.583 31 3HG2 THR 18 3HG2 THR 18 -5.138 0.790 -4.470 32 H GLU 19 H GLU 19 -0.844 -0.897 -6.516 33 HA GLU 19 HA GLU 19 1.178 -1.114 -4.394 34 1HB GLU 19 2HB GLU 19 1.048 -3.067 -5.803 35 2HB GLU 19 1HB GLU 19 1.186 -2.084 -7.254 36 1HG GLU 19 2HG GLU 19 3.460 -1.452 -6.604 37 2HG GLU 19 1HG GLU 19 3.320 -2.458 -5.163 38 H HIS 20 H HIS 20 2.688 0.352 -4.136 39 HA HIS 20 HA HIS 20 3.608 1.977 -6.366 40 1HB HIS 20 2HB HIS 20 2.288 3.107 -3.904 41 2HB HIS 20 1HB HIS 20 3.420 4.051 -4.868 42 HD1 HIS 20 1HD HIS 20 2.674 4.572 -7.358 43 HD2 HIS 20 2HD HIS 20 -0.267 2.946 -4.913 44 HE1 HIS 20 1HE HIS 20 0.501 4.990 -8.551 45 HE2 HIS 20 2HE HIS 20 -1.257 3.937 -7.085 46 H LYS 21 H LYS 21 5.562 3.314 -5.683 47 HA LYS 21 HA LYS 21 7.061 1.794 -3.650 48 1HB LYS 21 2HB LYS 21 8.118 3.105 -6.156 49 2HB LYS 21 1HB LYS 21 9.097 2.286 -4.949 50 1HG LYS 21 2HG LYS 21 8.875 0.646 -6.528 51 2HG LYS 21 1HG LYS 21 7.525 0.266 -5.458 52 1HD LYS 21 2HD LYS 21 6.535 0.163 -7.545 53 2HD LYS 21 1HD LYS 21 6.171 1.816 -7.049 54 1HE LYS 21 2HE LYS 21 8.453 0.974 -8.835 55 2HE LYS 21 1HE LYS 21 6.940 1.698 -9.379 56 1HZ LYS 21 1HZ LYS 21 8.958 2.985 -7.620 57 2HZ LYS 21 2HZ LYS 21 7.487 3.680 -8.084 58 3HZ LYS 21 3HZ LYS 21 8.672 3.353 -9.246 59 H SER 22 H SER 22 7.462 2.909 -1.888 60 HA SER 22 HA SER 22 7.175 5.613 -1.463 61 1HB SER 22 2HB SER 22 7.357 4.023 0.376 62 2HB SER 22 1HB SER 22 9.027 3.672 -0.063 63 HG SER 22 HG SER 22 9.474 5.232 1.268 64 HA PRO 23 HA PRO 23 10.539 7.624 -3.482 65 1HB PRO 23 2HB PRO 23 10.652 9.457 -1.159 66 2HB PRO 23 1HB PRO 23 10.349 9.814 -2.862 67 1HG PRO 23 2HG PRO 23 8.370 9.918 -1.081 68 2HG PRO 23 1HG PRO 23 8.095 9.273 -2.713 69 1HD PRO 23 2HD PRO 23 8.519 7.794 -0.137 70 2HD PRO 23 1HD PRO 23 7.335 7.483 -1.423 71 H ASP 24 H ASP 24 10.826 6.409 -0.268 72 HA ASP 24 HA ASP 24 13.678 6.892 -0.099 73 1HB ASP 24 2HB ASP 24 11.848 5.267 1.686 74 2HB ASP 24 1HB ASP 24 13.528 5.663 2.036 75 H GLY 25 H GLY 25 12.143 5.084 -2.108 76 1HA GLY 25 2HA GLY 25 12.837 3.296 -3.390 77 2HA GLY 25 1HA GLY 25 14.218 3.113 -2.318 78 H ARG 26 H ARG 26 10.823 3.115 -1.335 79 HA ARG 26 HA ARG 26 11.156 0.282 -0.563 80 1HB ARG 26 2HB ARG 26 9.215 2.071 0.846 81 2HB ARG 26 1HB ARG 26 10.030 0.630 1.434 82 1HG ARG 26 2HG ARG 26 11.299 3.318 0.986 83 2HG ARG 26 1HG ARG 26 10.836 2.636 2.544 84 1HD ARG 26 2HD ARG 26 12.410 0.787 2.196 85 2HD ARG 26 1HD ARG 26 12.886 1.491 0.651 86 HE ARG 26 HE ARG 26 13.209 3.347 2.781 87 1HH1 ARG 26 1HH1 ARG 26 14.657 0.556 1.281 88 2HH1 ARG 26 2HH1 ARG 26 16.260 0.947 1.803 89 1HH2 ARG 26 1HH2 ARG 26 15.318 3.870 3.473 90 2HH2 ARG 26 2HH2 ARG 26 16.638 2.829 3.050 91 H THR 27 H THR 27 9.040 -0.896 -0.343 92 HA THR 27 HA THR 27 7.241 -0.087 -2.532 93 HB THR 27 HB THR 27 7.635 -2.859 -1.379 94 HG1 THR 27 1HG THR 27 9.101 -3.157 -2.902 95 1HG2 THR 27 1HG2 THR 27 5.405 -2.497 -2.325 96 2HG2 THR 27 2HG2 THR 27 6.348 -3.601 -3.326 97 3HG2 THR 27 3HG2 THR 27 6.131 -1.923 -3.826 98 H TYR 28 H TYR 28 5.582 1.009 -1.642 99 HA TYR 28 HA TYR 28 4.354 -0.108 0.789 100 1HB TYR 28 2HB TYR 28 3.725 2.033 1.461 101 2HB TYR 28 1HB TYR 28 5.321 2.290 0.760 102 HD1 TYR 28 1HD TYR 28 5.517 3.350 -1.487 103 HD2 TYR 28 2HD TYR 28 1.785 3.044 0.533 104 HE1 TYR 28 1HE TYR 28 4.587 5.092 -2.953 105 HE2 TYR 28 2HE TYR 28 0.842 4.782 -0.928 106 HH TYR 28 HH TYR 28 1.599 6.626 -2.329 107 H TYR 29 H TYR 29 1.954 0.266 0.964 108 HA TYR 29 HA TYR 29 0.655 0.080 -1.672 109 1HB TYR 29 2HB TYR 29 0.078 -1.735 0.680 110 2HB TYR 29 1HB TYR 29 -0.744 -1.763 -0.876 111 HD1 TYR 29 1HD TYR 29 2.494 -2.386 0.801 112 HD2 TYR 29 2HD TYR 29 0.175 -2.935 -2.722 113 HE1 TYR 29 1HE TYR 29 4.161 -3.986 -0.039 114 HE2 TYR 29 2HE TYR 29 1.835 -4.538 -3.572 115 HH TYR 29 HH TYR 29 4.326 -5.819 -1.613 116 H TYR 30 H TYR 30 -1.486 0.777 -1.779 117 HA TYR 30 HA TYR 30 -2.372 2.351 0.551 118 1HB TYR 30 2HB TYR 30 -1.848 3.766 -1.373 119 2HB TYR 30 1HB TYR 30 -2.919 2.814 -2.389 120 HD1 TYR 30 1HD TYR 30 -2.691 5.544 -0.028 121 HD2 TYR 30 2HD TYR 30 -5.387 2.887 -1.972 122 HE1 TYR 30 1HE TYR 30 -4.563 7.022 0.559 123 HE2 TYR 30 2HE TYR 30 -7.267 4.365 -1.397 124 HH TYR 30 HH TYR 30 -7.801 6.090 0.294 125 H ASN 31 H ASN 31 -4.161 1.710 1.528 126 HA ASN 31 HA ASN 31 -5.771 -0.413 0.391 127 1HB ASN 31 2HB ASN 31 -5.020 -0.129 2.872 128 2HB ASN 31 1HB ASN 31 -6.366 0.998 2.980 129 1HD2 ASN 31 1HD2 ASN 31 -7.878 -0.638 0.975 130 2HD2 ASN 31 2HD2 ASN 31 -8.478 -1.985 1.878 131 H THR 32 H THR 32 -7.306 0.133 -1.043 132 HA THR 32 HA THR 32 -8.518 2.758 -0.983 133 HB THR 32 HB THR 32 -8.023 1.878 -3.157 134 HG1 THR 32 1HG THR 32 -9.863 2.586 -3.950 135 1HG2 THR 32 1HG2 THR 32 -9.191 -0.149 -4.013 136 2HG2 THR 32 2HG2 THR 32 -9.764 -0.458 -2.372 137 3HG2 THR 32 3HG2 THR 32 -8.037 -0.489 -2.723 138 H GLU 33 H GLU 33 -9.166 -0.232 0.437 139 HA GLU 33 HA GLU 33 -12.039 -0.002 0.471 140 1HB GLU 33 2HB GLU 33 -10.949 -2.205 0.556 141 2HB GLU 33 1HB GLU 33 -10.197 -1.777 2.086 142 1HG GLU 33 2HG GLU 33 -12.117 -3.210 2.435 143 2HG GLU 33 1HG GLU 33 -12.396 -1.614 3.129 144 H THR 34 H THR 34 -9.599 0.000 3.079 145 HA THR 34 HA THR 34 -11.390 1.297 4.910 146 HB THR 34 HB THR 34 -8.405 0.936 5.225 147 HG1 THR 34 1HG THR 34 -9.218 -1.105 4.903 148 1HG2 THR 34 1HG2 THR 34 -8.951 0.930 7.631 149 2HG2 THR 34 2HG2 THR 34 -10.640 1.252 7.234 150 3HG2 THR 34 3HG2 THR 34 -9.400 2.447 6.852 151 H LYS 35 H LYS 35 -9.307 2.313 2.455 152 HA LYS 35 HA LYS 35 -8.708 4.343 1.655 153 1HB LYS 35 2HB LYS 35 -10.521 5.499 3.768 154 2HB LYS 35 1HB LYS 35 -9.946 6.308 2.316 155 1HG LYS 35 2HG LYS 35 -11.168 4.667 0.948 156 2HG LYS 35 1HG LYS 35 -11.790 3.930 2.428 157 1HD LYS 35 2HD LYS 35 -13.503 5.365 1.733 158 2HD LYS 35 1HD LYS 35 -12.661 6.259 2.999 159 1HE LYS 35 2HE LYS 35 -11.428 7.514 1.319 160 2HE LYS 35 1HE LYS 35 -12.216 6.597 0.037 161 1HZ LYS 35 1HZ LYS 35 -13.555 8.420 1.961 162 2HZ LYS 35 2HZ LYS 35 -14.348 7.500 0.785 163 3HZ LYS 35 3HZ LYS 35 -13.280 8.726 0.319 164 H GLN 36 H GLN 36 -6.678 3.544 2.759 165 HA GLN 36 HA GLN 36 -5.536 5.759 4.191 166 1HB GLN 36 2HB GLN 36 -5.204 4.848 6.255 167 2HB GLN 36 1HB GLN 36 -6.686 4.001 5.843 168 1HG GLN 36 2HG GLN 36 -5.323 2.088 5.056 169 2HG GLN 36 1HG GLN 36 -3.881 2.940 5.597 170 1HE2 GLN 36 1HE2 GLN 36 -6.788 1.308 6.600 171 2HE2 GLN 36 2HE2 GLN 36 -6.332 1.088 8.251 172 H SER 37 H SER 37 -3.187 5.402 4.599 173 HA SER 37 HA SER 37 -2.041 3.750 2.451 174 1HB SER 37 2HB SER 37 -0.725 6.017 3.971 175 2HB SER 37 1HB SER 37 -0.130 5.234 2.507 176 HG SER 37 HG SER 37 -1.571 6.297 1.329 177 H THR 38 H THR 38 -0.576 2.147 2.927 178 HA THR 38 HA THR 38 0.313 1.924 5.711 179 HB THR 38 HB THR 38 -1.771 0.553 5.359 180 HG1 THR 38 1HG THR 38 -0.059 -1.437 5.948 181 1HG2 THR 38 1HG2 THR 38 0.094 -1.065 3.613 182 2HG2 THR 38 2HG2 THR 38 -1.349 -0.199 3.082 183 3HG2 THR 38 3HG2 THR 38 -1.499 -1.586 4.162 184 H TRP 39 H TRP 39 1.981 0.349 6.065 185 HA TRP 39 HA TRP 39 3.857 0.177 3.802 186 1HB TRP 39 2HB TRP 39 4.235 0.168 6.800 187 2HB TRP 39 1HB TRP 39 5.526 -0.245 5.680 188 HD1 TRP 39 HD TRP 39 3.802 2.710 7.243 189 HE1 TRP 39 1HE TRP 39 4.890 4.883 6.382 190 HE3 TRP 39 3HE TRP 39 6.606 0.742 3.473 191 HZ2 TRP 39 2HZ TRP 39 6.710 5.649 4.341 192 HZ3 TRP 39 3HZ TRP 39 7.984 2.241 2.117 193 HH2 TRP 39 HH TRP 39 8.042 4.643 2.544 194 H GLU 40 H GLU 40 5.120 -1.770 3.579 195 HA GLU 40 HA GLU 40 5.436 -4.013 3.417 196 1HB GLU 40 2HB GLU 40 5.647 -3.923 5.861 197 2HB GLU 40 1HB GLU 40 3.907 -4.106 6.024 198 1HG GLU 40 2HG GLU 40 4.046 -6.318 4.983 199 2HG GLU 40 1HG GLU 40 5.794 -6.133 4.845 200 H LYS 41 H LYS 41 4.498 -5.650 2.343 201 HA LYS 41 HA LYS 41 1.867 -5.314 1.347 202 1HB LYS 41 2HB LYS 41 3.646 -6.366 0.031 203 2HB LYS 41 1HB LYS 41 3.726 -7.695 1.178 204 1HG LYS 41 2HG LYS 41 1.470 -8.373 0.585 205 2HG LYS 41 1HG LYS 41 1.339 -7.010 -0.528 206 1HD LYS 41 2HD LYS 41 3.137 -7.906 -1.886 207 2HD LYS 41 1HD LYS 41 3.374 -9.228 -0.741 208 1HE LYS 41 2HE LYS 41 0.883 -8.721 -2.364 209 2HE LYS 41 1HE LYS 41 2.101 -9.948 -2.705 210 1HZ LYS 41 1HZ LYS 41 1.589 -10.961 -0.547 211 2HZ LYS 41 2HZ LYS 41 0.238 -10.925 -1.562 212 3HZ LYS 41 3HZ LYS 41 0.371 -9.815 -0.293 213 HA PRO 42 HA PRO 42 -0.420 -7.309 4.600 214 1HB PRO 42 2HB PRO 42 -2.666 -7.961 3.178 215 2HB PRO 42 1HB PRO 42 -2.334 -6.344 3.809 216 1HG PRO 42 2HG PRO 42 -1.931 -7.422 1.048 217 2HG PRO 42 1HG PRO 42 -2.561 -5.843 1.555 218 1HD PRO 42 2HD PRO 42 -0.028 -6.165 0.691 219 2HD PRO 42 1HD PRO 42 -0.451 -4.988 1.951 220 HA PRO 5 HA PRO 5 -1.704 7.903 -7.451 221 1HB PRO 5 2HB PRO 5 0.616 8.822 -6.465 222 2HB PRO 5 1HB PRO 5 0.356 8.648 -8.206 223 1HG PRO 5 2HG PRO 5 0.210 11.105 -6.504 224 2HG PRO 5 1HG PRO 5 0.941 10.895 -8.106 225 1HD PRO 5 2HD PRO 5 -1.539 11.983 -7.693 226 2HD PRO 5 1HD PRO 5 -1.065 11.152 -9.185 227 HA PRO 6 HA PRO 6 -2.914 8.281 -3.193 228 1HB PRO 6 2HB PRO 6 -1.530 5.818 -2.541 229 2HB PRO 6 1HB PRO 6 -3.262 6.106 -2.699 230 1HG PRO 6 2HG PRO 6 -1.844 4.574 -4.432 231 2HG PRO 6 1HG PRO 6 -3.302 5.468 -4.893 232 1HD PRO 6 2HD PRO 6 -0.425 6.188 -5.341 233 2HD PRO 6 1HD PRO 6 -1.814 6.356 -6.440 234 HA PRO 7 HA PRO 7 0.597 9.902 -1.062 235 1HB PRO 7 2HB PRO 7 -0.426 10.206 1.398 236 2HB PRO 7 1HB PRO 7 -0.991 11.175 0.032 237 1HG PRO 7 2HG PRO 7 -2.251 8.793 1.316 238 2HG PRO 7 1HG PRO 7 -3.012 10.269 0.699 239 1HD PRO 7 2HD PRO 7 -2.904 7.857 -0.654 240 2HD PRO 7 1HD PRO 7 -3.144 9.442 -1.423 241 H LEU 8 H LEU 8 2.281 9.335 0.285 242 HA LEU 8 HA LEU 8 2.518 6.537 0.881 243 1HB LEU 8 2HB LEU 8 4.408 7.808 0.018 244 2HB LEU 8 1HB LEU 8 4.336 8.898 1.391 245 HG LEU 8 HG LEU 8 4.789 6.748 2.790 246 1HD1 LEU 8 1HD1 LEU 8 5.769 4.951 1.715 247 2HD1 LEU 8 2HD1 LEU 8 6.120 5.879 0.262 248 3HD1 LEU 8 3HD1 LEU 8 4.465 5.391 0.618 249 1HD2 LEU 8 1HD2 LEU 8 6.909 8.013 1.055 250 2HD2 LEU 8 2HD2 LEU 8 7.202 7.089 2.528 251 3HD2 LEU 8 3HD2 LEU 8 6.333 8.622 2.608 252 HA PRO 9 HA PRO 9 1.277 6.854 5.154 253 1HB PRO 9 2HB PRO 9 2.621 4.417 5.844 254 2HB PRO 9 1HB PRO 9 0.904 4.657 5.528 255 1HG PRO 9 2HG PRO 9 2.619 3.205 3.923 256 2HG PRO 9 1HG PRO 9 1.079 3.899 3.394 257 1HD PRO 9 2HD PRO 9 3.855 4.896 2.970 258 2HD PRO 9 1HD PRO 9 2.447 4.974 1.891 259 HA PRO 10 HA PRO 10 4.922 8.312 7.250 260 1HB PRO 10 2HB PRO 10 3.900 8.858 9.662 261 2HB PRO 10 1HB PRO 10 3.426 9.787 8.234 262 1HG PRO 10 2HG PRO 10 1.967 7.587 9.635 263 2HG PRO 10 1HG PRO 10 1.331 9.088 8.942 264 1HD PRO 10 2HD PRO 10 1.248 6.616 7.703 265 2HD PRO 10 1HD PRO 10 1.138 8.173 6.860 Start of MODEL 8 1 H SER 15 H SER 15 -10.201 -7.978 -0.442 2 HA SER 15 HA SER 15 -7.592 -7.037 -0.924 3 1HB SER 15 2HB SER 15 -8.930 -8.655 -2.348 4 2HB SER 15 1HB SER 15 -9.797 -7.255 -2.978 5 HG SER 15 HG SER 15 -7.473 -8.216 -3.779 6 H MET 16 H MET 16 -8.484 -5.541 -3.416 7 HA MET 16 HA MET 16 -8.791 -3.401 -4.101 8 1HB MET 16 2HB MET 16 -10.061 -2.991 -1.385 9 2HB MET 16 1HB MET 16 -10.150 -1.876 -2.736 10 1HG MET 16 2HG MET 16 -11.346 -3.546 -4.049 11 2HG MET 16 1HG MET 16 -11.258 -4.670 -2.694 12 1HE MET 16 1HE MET 16 -13.863 -5.022 -2.845 13 2HE MET 16 2HE MET 16 -13.995 -3.866 -4.170 14 3HE MET 16 3HE MET 16 -15.047 -3.717 -2.762 15 H TRP 17 H TRP 17 -6.368 -3.781 -3.685 16 HA TRP 17 HA TRP 17 -5.383 -1.579 -1.993 17 1HB TRP 17 2HB TRP 17 -4.062 -4.267 -2.447 18 2HB TRP 17 1HB TRP 17 -3.330 -2.916 -1.591 19 HD1 TRP 17 HD TRP 17 -6.150 -5.516 -1.206 20 HE1 TRP 17 1HE TRP 17 -6.690 -5.741 1.295 21 HE3 TRP 17 3HE TRP 17 -3.217 -1.738 0.620 22 HZ2 TRP 17 2HZ TRP 17 -5.980 -4.497 3.718 23 HZ3 TRP 17 3HZ TRP 17 -3.211 -1.327 3.045 24 HH2 TRP 17 HH TRP 17 -4.562 -2.679 4.561 25 H THR 18 H THR 18 -3.433 -0.560 -2.757 26 HA THR 18 HA THR 18 -2.934 -0.982 -5.635 27 HB THR 18 HB THR 18 -2.421 1.409 -5.840 28 HG1 THR 18 1HG THR 18 -1.818 2.050 -3.827 29 1HG2 THR 18 1HG2 THR 18 -4.713 2.286 -5.561 30 2HG2 THR 18 2HG2 THR 18 -5.130 0.852 -4.623 31 3HG2 THR 18 3HG2 THR 18 -4.694 0.696 -6.326 32 H GLU 19 H GLU 19 -0.814 -0.992 -6.325 33 HA GLU 19 HA GLU 19 1.182 -1.143 -4.174 34 1HB GLU 19 2HB GLU 19 0.776 -3.152 -5.633 35 2HB GLU 19 1HB GLU 19 1.417 -2.226 -6.982 36 1HG GLU 19 2HG GLU 19 2.990 -2.687 -4.469 37 2HG GLU 19 1HG GLU 19 2.993 -3.832 -5.808 38 H HIS 20 H HIS 20 2.686 0.348 -4.001 39 HA HIS 20 HA HIS 20 3.631 1.782 -6.359 40 1HB HIS 20 2HB HIS 20 2.345 3.059 -3.958 41 2HB HIS 20 1HB HIS 20 3.534 3.932 -4.919 42 HD1 HIS 20 1HD HIS 20 2.836 4.666 -7.294 43 HD2 HIS 20 2HD HIS 20 -0.155 2.707 -5.173 44 HE1 HIS 20 1HE HIS 20 0.715 5.087 -8.577 45 HE2 HIS 20 2HE HIS 20 -1.087 3.923 -7.256 46 H LYS 21 H LYS 21 5.576 3.193 -5.741 47 HA LYS 21 HA LYS 21 7.155 1.738 -3.722 48 1HB LYS 21 2HB LYS 21 7.987 1.231 -5.912 49 2HB LYS 21 1HB LYS 21 8.003 2.930 -6.359 50 1HG LYS 21 2HG LYS 21 9.777 3.344 -4.728 51 2HG LYS 21 1HG LYS 21 9.760 1.635 -4.284 52 1HD LYS 21 2HD LYS 21 10.523 0.982 -6.440 53 2HD LYS 21 1HD LYS 21 10.266 2.603 -7.092 54 1HE LYS 21 2HE LYS 21 12.276 1.859 -4.968 55 2HE LYS 21 1HE LYS 21 12.639 2.142 -6.670 56 1HZ LYS 21 1HZ LYS 21 13.118 4.097 -5.361 57 2HZ LYS 21 2HZ LYS 21 11.534 4.139 -4.770 58 3HZ LYS 21 3HZ LYS 21 11.830 4.417 -6.412 59 H SER 22 H SER 22 7.377 2.955 -1.962 60 HA SER 22 HA SER 22 7.118 5.662 -1.677 61 1HB SER 22 2HB SER 22 7.262 4.162 0.238 62 2HB SER 22 1HB SER 22 8.946 3.815 -0.115 63 HG SER 22 HG SER 22 8.630 6.457 0.041 64 HA PRO 23 HA PRO 23 10.390 7.675 -3.886 65 1HB PRO 23 2HB PRO 23 10.496 9.345 -1.408 66 2HB PRO 23 1HB PRO 23 10.447 9.849 -3.101 67 1HG PRO 23 2HG PRO 23 8.260 9.975 -1.596 68 2HG PRO 23 1HG PRO 23 8.168 9.460 -3.291 69 1HD PRO 23 2HD PRO 23 7.961 7.841 -0.804 70 2HD PRO 23 1HD PRO 23 7.185 7.595 -2.380 71 H ASP 24 H ASP 24 10.938 7.291 -0.375 72 HA ASP 24 HA ASP 24 13.682 7.462 -0.314 73 1HB ASP 24 2HB ASP 24 11.936 5.596 1.307 74 2HB ASP 24 1HB ASP 24 13.593 6.041 1.707 75 H GLY 25 H GLY 25 11.675 4.843 -1.424 76 1HA GLY 25 2HA GLY 25 12.725 3.470 -3.207 77 2HA GLY 25 1HA GLY 25 14.117 3.336 -2.141 78 H ARG 26 H ARG 26 10.671 3.088 -1.350 79 HA ARG 26 HA ARG 26 11.145 0.278 -0.576 80 1HB ARG 26 2HB ARG 26 9.186 1.989 0.903 81 2HB ARG 26 1HB ARG 26 10.023 0.542 1.444 82 1HG ARG 26 2HG ARG 26 11.318 3.223 1.013 83 2HG ARG 26 1HG ARG 26 10.786 2.591 2.571 84 1HD ARG 26 2HD ARG 26 12.341 0.743 2.392 85 2HD ARG 26 1HD ARG 26 12.824 1.272 0.782 86 HE ARG 26 HE ARG 26 13.261 3.380 2.563 87 1HH1 ARG 26 1HH1 ARG 26 14.467 0.178 1.910 88 2HH1 ARG 26 2HH1 ARG 26 16.060 0.516 2.498 89 1HH2 ARG 26 1HH2 ARG 26 15.358 3.838 3.338 90 2HH2 ARG 26 2HH2 ARG 26 16.568 2.599 3.308 91 H THR 27 H THR 27 9.092 -0.978 -0.360 92 HA THR 27 HA THR 27 7.230 -0.214 -2.507 93 HB THR 27 HB THR 27 7.729 -2.944 -1.292 94 HG1 THR 27 1HG THR 27 9.261 -3.076 -2.735 95 1HG2 THR 27 1HG2 THR 27 6.043 -2.119 -3.658 96 2HG2 THR 27 2HG2 THR 27 5.442 -2.713 -2.111 97 3HG2 THR 27 3HG2 THR 27 6.371 -3.780 -3.163 98 H TYR 28 H TYR 28 5.565 0.880 -1.618 99 HA TYR 28 HA TYR 28 4.378 -0.209 0.847 100 1HB TYR 28 2HB TYR 28 3.763 1.941 1.514 101 2HB TYR 28 1HB TYR 28 5.355 2.182 0.799 102 HD1 TYR 28 1HD TYR 28 5.531 3.184 -1.486 103 HD2 TYR 28 2HD TYR 28 1.835 2.991 0.612 104 HE1 TYR 28 1HE TYR 28 4.603 4.911 -2.971 105 HE2 TYR 28 2HE TYR 28 0.896 4.715 -0.868 106 HH TYR 28 HH TYR 28 1.644 6.504 -2.323 107 H TYR 29 H TYR 29 1.996 0.187 1.064 108 HA TYR 29 HA TYR 29 0.634 -0.004 -1.537 109 1HB TYR 29 2HB TYR 29 0.176 -1.778 0.869 110 2HB TYR 29 1HB TYR 29 -0.852 -1.750 -0.560 111 HD1 TYR 29 1HD TYR 29 -0.326 -3.064 -2.432 112 HD2 TYR 29 2HD TYR 29 2.625 -2.429 0.568 113 HE1 TYR 29 1HE TYR 29 1.122 -4.736 -3.507 114 HE2 TYR 29 2HE TYR 29 4.079 -4.097 -0.500 115 HH TYR 29 HH TYR 29 3.508 -5.310 -3.617 116 H TYR 30 H TYR 30 -1.502 0.733 -1.598 117 HA TYR 30 HA TYR 30 -2.354 2.298 0.750 118 1HB TYR 30 2HB TYR 30 -1.621 3.873 -0.882 119 2HB TYR 30 1HB TYR 30 -2.444 3.022 -2.178 120 HD1 TYR 30 1HD TYR 30 -4.935 3.110 -2.312 121 HD2 TYR 30 2HD TYR 30 -2.739 5.519 0.415 122 HE1 TYR 30 1HE TYR 30 -6.891 4.579 -2.046 123 HE2 TYR 30 2HE TYR 30 -4.684 6.993 0.694 124 HH TYR 30 HH TYR 30 -6.717 7.615 -0.557 125 H ASN 31 H ASN 31 -4.255 1.698 1.546 126 HA ASN 31 HA ASN 31 -5.897 -0.203 0.135 127 1HB ASN 31 2HB ASN 31 -5.521 -0.333 2.593 128 2HB ASN 31 1HB ASN 31 -6.418 1.169 2.780 129 1HD2 ASN 31 1HD2 ASN 31 -7.218 -1.337 0.472 130 2HD2 ASN 31 2HD2 ASN 31 -8.701 -1.815 1.218 131 H THR 32 H THR 32 -7.579 0.244 -1.126 132 HA THR 32 HA THR 32 -8.556 3.000 -1.217 133 HB THR 32 HB THR 32 -7.959 2.094 -3.370 134 HG1 THR 32 1HG THR 32 -9.813 3.417 -3.364 135 1HG2 THR 32 1HG2 THR 32 -8.121 -0.259 -3.005 136 2HG2 THR 32 2HG2 THR 32 -9.244 0.149 -4.301 137 3HG2 THR 32 3HG2 THR 32 -9.849 -0.147 -2.672 138 H GLU 33 H GLU 33 -9.297 0.259 0.407 139 HA GLU 33 HA GLU 33 -12.147 0.214 0.137 140 1HB GLU 33 2HB GLU 33 -10.610 -1.694 0.917 141 2HB GLU 33 1HB GLU 33 -10.595 -0.884 2.476 142 1HG GLU 33 2HG GLU 33 -13.094 -1.792 1.070 143 2HG GLU 33 1HG GLU 33 -12.241 -2.734 2.290 144 H THR 34 H THR 34 -10.111 1.003 2.962 145 HA THR 34 HA THR 34 -12.232 2.755 3.949 146 HB THR 34 HB THR 34 -11.266 1.144 5.531 147 HG1 THR 34 1HG THR 34 -12.029 3.251 6.237 148 1HG2 THR 34 1HG2 THR 34 -8.987 1.058 4.638 149 2HG2 THR 34 2HG2 THR 34 -8.982 1.437 6.360 150 3HG2 THR 34 3HG2 THR 34 -8.714 2.715 5.176 151 H LYS 35 H LYS 35 -9.462 2.921 2.128 152 HA LYS 35 HA LYS 35 -8.346 4.667 1.191 153 1HB LYS 35 2HB LYS 35 -9.976 6.585 2.843 154 2HB LYS 35 1HB LYS 35 -9.217 6.858 1.279 155 1HG LYS 35 2HG LYS 35 -11.516 4.968 1.742 156 2HG LYS 35 1HG LYS 35 -11.687 6.637 1.186 157 1HD LYS 35 2HD LYS 35 -10.080 4.518 -0.241 158 2HD LYS 35 1HD LYS 35 -11.740 4.953 -0.649 159 1HE LYS 35 2HE LYS 35 -9.327 6.761 -0.746 160 2HE LYS 35 1HE LYS 35 -10.194 6.090 -2.127 161 1HZ LYS 35 1HZ LYS 35 -11.292 8.003 -0.138 162 2HZ LYS 35 2HZ LYS 35 -12.160 7.335 -1.426 163 3HZ LYS 35 3HZ LYS 35 -10.854 8.365 -1.732 164 H GLN 36 H GLN 36 -6.569 3.810 2.458 165 HA GLN 36 HA GLN 36 -5.423 5.875 4.121 166 1HB GLN 36 2HB GLN 36 -5.375 4.819 6.138 167 2HB GLN 36 1HB GLN 36 -6.853 4.107 5.515 168 1HG GLN 36 2HG GLN 36 -5.886 2.182 6.131 169 2HG GLN 36 1HG GLN 36 -5.047 2.339 4.594 170 1HE2 GLN 36 1HE2 GLN 36 -4.381 4.452 7.232 171 2HE2 GLN 36 2HE2 GLN 36 -2.815 3.836 7.615 172 H SER 37 H SER 37 -3.139 5.407 4.665 173 HA SER 37 HA SER 37 -1.911 3.824 2.515 174 1HB SER 37 2HB SER 37 -0.590 5.957 4.202 175 2HB SER 37 1HB SER 37 0.005 5.256 2.697 176 HG SER 37 HG SER 37 -1.521 6.346 1.573 177 H THR 38 H THR 38 -0.605 2.134 2.959 178 HA THR 38 HA THR 38 0.206 1.697 5.750 179 HB THR 38 HB THR 38 -1.826 0.330 5.142 180 HG1 THR 38 1HG THR 38 -1.003 -0.898 6.649 181 1HG2 THR 38 1HG2 THR 38 -1.241 -0.169 2.823 182 2HG2 THR 38 2HG2 THR 38 -1.458 -1.657 3.744 183 3HG2 THR 38 3HG2 THR 38 0.165 -1.085 3.362 184 H TRP 39 H TRP 39 1.962 0.179 6.023 185 HA TRP 39 HA TRP 39 3.846 0.245 3.761 186 1HB TRP 39 2HB TRP 39 4.200 0.140 6.747 187 2HB TRP 39 1HB TRP 39 5.503 -0.337 5.667 188 HD1 TRP 39 HD TRP 39 4.005 2.656 7.289 189 HE1 TRP 39 1HE TRP 39 5.159 4.795 6.428 190 HE3 TRP 39 3HE TRP 39 6.531 0.654 3.332 191 HZ2 TRP 39 2HZ TRP 39 6.914 5.524 4.328 192 HZ3 TRP 39 3HZ TRP 39 7.920 2.132 1.948 193 HH2 TRP 39 HH TRP 39 8.115 4.511 2.433 194 H GLU 40 H GLU 40 4.885 -1.589 3.070 195 HA GLU 40 HA GLU 40 5.238 -3.790 2.639 196 1HB GLU 40 2HB GLU 40 5.978 -3.860 4.992 197 2HB GLU 40 1HB GLU 40 4.328 -4.202 5.494 198 1HG GLU 40 2HG GLU 40 4.396 -6.288 4.181 199 2HG GLU 40 1HG GLU 40 6.082 -5.953 3.787 200 H LYS 41 H LYS 41 4.147 -5.462 1.737 201 HA LYS 41 HA LYS 41 1.452 -5.188 1.130 202 1HB LYS 41 2HB LYS 41 1.586 -7.483 0.242 203 2HB LYS 41 1HB LYS 41 2.960 -6.504 -0.249 204 1HG LYS 41 2HG LYS 41 4.328 -7.555 1.488 205 2HG LYS 41 1HG LYS 41 2.947 -8.545 1.965 206 1HD LYS 41 2HD LYS 41 4.173 -8.551 -0.792 207 2HD LYS 41 1HD LYS 41 4.573 -9.713 0.475 208 1HE LYS 41 2HE LYS 41 2.229 -10.427 0.549 209 2HE LYS 41 1HE LYS 41 1.837 -9.268 -0.721 210 1HZ LYS 41 1HZ LYS 41 3.695 -11.570 -0.989 211 2HZ LYS 41 2HZ LYS 41 3.336 -10.454 -2.207 212 3HZ LYS 41 3HZ LYS 41 2.129 -11.484 -1.622 213 HA PRO 42 HA PRO 42 -0.505 -6.767 4.796 214 1HB PRO 42 2HB PRO 42 -3.017 -7.046 3.860 215 2HB PRO 42 1HB PRO 42 -2.296 -5.460 4.163 216 1HG PRO 42 2HG PRO 42 -2.610 -6.937 1.578 217 2HG PRO 42 1HG PRO 42 -2.887 -5.220 1.925 218 1HD PRO 42 2HD PRO 42 -0.617 -6.156 0.746 219 2HD PRO 42 1HD PRO 42 -0.657 -4.698 1.755 220 HA PRO 5 HA PRO 5 -1.470 7.815 -7.373 221 1HB PRO 5 2HB PRO 5 0.691 9.022 -6.326 222 2HB PRO 5 1HB PRO 5 0.505 8.787 -8.069 223 1HG PRO 5 2HG PRO 5 0.050 11.241 -6.427 224 2HG PRO 5 1HG PRO 5 0.801 11.082 -8.023 225 1HD PRO 5 2HD PRO 5 -1.799 11.880 -7.607 226 2HD PRO 5 1HD PRO 5 -1.212 11.130 -9.104 227 HA PRO 6 HA PRO 6 -2.816 8.056 -3.140 228 1HB PRO 6 2HB PRO 6 -1.266 5.676 -2.532 229 2HB PRO 6 1HB PRO 6 -3.015 5.852 -2.692 230 1HG PRO 6 2HG PRO 6 -1.507 4.455 -4.462 231 2HG PRO 6 1HG PRO 6 -3.003 5.295 -4.915 232 1HD PRO 6 2HD PRO 6 -0.157 6.182 -5.272 233 2HD PRO 6 1HD PRO 6 -1.520 6.282 -6.411 234 HA PRO 7 HA PRO 7 0.600 9.817 -0.931 235 1HB PRO 7 2HB PRO 7 -0.480 10.056 1.516 236 2HB PRO 7 1HB PRO 7 -1.034 11.036 0.153 237 1HG PRO 7 2HG PRO 7 -2.276 8.614 1.378 238 2HG PRO 7 1HG PRO 7 -3.051 10.080 0.751 239 1HD PRO 7 2HD PRO 7 -2.856 7.678 -0.612 240 2HD PRO 7 1HD PRO 7 -3.117 9.261 -1.377 241 H LEU 8 H LEU 8 2.282 9.261 0.443 242 HA LEU 8 HA LEU 8 2.560 6.454 0.991 243 1HB LEU 8 2HB LEU 8 4.416 7.839 0.168 244 2HB LEU 8 1HB LEU 8 4.349 8.809 1.630 245 HG LEU 8 HG LEU 8 4.874 6.614 2.871 246 1HD1 LEU 8 1HD1 LEU 8 4.362 5.261 0.800 247 2HD1 LEU 8 2HD1 LEU 8 5.861 4.868 1.635 248 3HD1 LEU 8 3HD1 LEU 8 5.903 5.831 0.161 249 1HD2 LEU 8 1HD2 LEU 8 7.265 6.915 2.506 250 2HD2 LEU 8 2HD2 LEU 8 6.450 8.476 2.613 251 3HD2 LEU 8 3HD2 LEU 8 6.937 7.842 1.041 252 HA PRO 9 HA PRO 9 1.249 6.658 5.247 253 1HB PRO 9 2HB PRO 9 2.657 4.240 5.901 254 2HB PRO 9 1HB PRO 9 0.935 4.446 5.585 255 1HG PRO 9 2HG PRO 9 2.674 3.064 3.953 256 2HG PRO 9 1HG PRO 9 1.132 3.757 3.428 257 1HD PRO 9 2HD PRO 9 3.903 4.799 3.067 258 2HD PRO 9 1HD PRO 9 2.512 4.877 1.966 259 HA PRO 10 HA PRO 10 4.804 8.175 7.441 260 1HB PRO 10 2HB PRO 10 3.724 8.618 9.853 261 2HB PRO 10 1HB PRO 10 3.247 9.573 8.442 262 1HG PRO 10 2HG PRO 10 1.832 7.287 9.751 263 2HG PRO 10 1HG PRO 10 1.163 8.790 9.092 264 1HD PRO 10 2HD PRO 10 1.171 6.358 7.775 265 2HD PRO 10 1HD PRO 10 1.042 7.939 6.977 Start of MODEL 9 1 H SER 15 H SER 15 -8.446 -6.918 1.467 2 HA SER 15 HA SER 15 -7.347 -7.431 -1.181 3 1HB SER 15 2HB SER 15 -9.346 -8.901 -0.993 4 2HB SER 15 1HB SER 15 -10.334 -7.472 -0.694 5 HG SER 15 HG SER 15 -10.482 -7.801 -2.844 6 H MET 16 H MET 16 -8.364 -5.818 -2.801 7 HA MET 16 HA MET 16 -8.706 -3.680 -3.477 8 1HB MET 16 2HB MET 16 -9.922 -3.538 -0.735 9 2HB MET 16 1HB MET 16 -9.803 -2.108 -1.746 10 1HG MET 16 2HG MET 16 -11.972 -3.027 -2.030 11 2HG MET 16 1HG MET 16 -11.060 -3.327 -3.508 12 1HE MET 16 1HE MET 16 -12.951 -5.126 -4.204 13 2HE MET 16 2HE MET 16 -13.793 -4.781 -2.693 14 3HE MET 16 3HE MET 16 -13.448 -6.450 -3.147 15 H TRP 17 H TRP 17 -6.288 -3.735 -3.460 16 HA TRP 17 HA TRP 17 -5.298 -1.515 -1.811 17 1HB TRP 17 2HB TRP 17 -3.623 -3.967 -2.336 18 2HB TRP 17 1HB TRP 17 -3.262 -2.624 -1.262 19 HD1 TRP 17 HD TRP 17 -5.535 -5.712 -1.503 20 HE1 TRP 17 1HE TRP 17 -6.218 -6.398 0.880 21 HE3 TRP 17 3HE TRP 17 -3.506 -1.795 1.076 22 HZ2 TRP 17 2HZ TRP 17 -5.934 -5.414 3.505 23 HZ3 TRP 17 3HZ TRP 17 -3.756 -1.745 3.525 24 HH2 TRP 17 HH TRP 17 -4.946 -3.519 4.711 25 H THR 18 H THR 18 -3.398 -0.476 -2.672 26 HA THR 18 HA THR 18 -3.027 -0.920 -5.565 27 HB THR 18 HB THR 18 -2.617 1.434 -5.873 28 HG1 THR 18 1HG THR 18 -2.718 1.485 -3.049 29 1HG2 THR 18 1HG2 THR 18 -4.800 2.380 -5.293 30 2HG2 THR 18 2HG2 THR 18 -5.086 1.045 -4.177 31 3HG2 THR 18 3HG2 THR 18 -4.966 0.735 -5.909 32 H GLU 19 H GLU 19 -0.915 -0.934 -6.342 33 HA GLU 19 HA GLU 19 1.134 -1.115 -4.246 34 1HB GLU 19 2HB GLU 19 0.782 -3.124 -5.627 35 2HB GLU 19 1HB GLU 19 1.186 -2.197 -7.064 36 1HG GLU 19 2HG GLU 19 3.436 -1.853 -6.256 37 2HG GLU 19 1HG GLU 19 3.045 -2.677 -4.747 38 H HIS 20 H HIS 20 2.702 0.305 -4.100 39 HA HIS 20 HA HIS 20 3.630 1.769 -6.433 40 1HB HIS 20 2HB HIS 20 2.477 3.110 -3.983 41 2HB HIS 20 1HB HIS 20 3.509 3.942 -5.144 42 HD1 HIS 20 1HD HIS 20 2.515 4.225 -7.589 43 HD2 HIS 20 2HD HIS 20 -0.162 2.867 -4.716 44 HE1 HIS 20 1HE HIS 20 0.233 4.534 -8.597 45 HE2 HIS 20 2HE HIS 20 -1.375 3.739 -6.828 46 H LYS 21 H LYS 21 5.573 3.197 -5.761 47 HA LYS 21 HA LYS 21 7.127 1.703 -3.751 48 1HB LYS 21 2HB LYS 21 7.787 1.282 -6.123 49 2HB LYS 21 1HB LYS 21 8.202 2.984 -6.265 50 1HG LYS 21 2HG LYS 21 9.882 2.713 -4.503 51 2HG LYS 21 1HG LYS 21 9.477 0.999 -4.391 52 1HD LYS 21 2HD LYS 21 10.524 2.388 -6.859 53 2HD LYS 21 1HD LYS 21 11.491 1.408 -5.756 54 1HE LYS 21 2HE LYS 21 9.175 0.481 -7.449 55 2HE LYS 21 1HE LYS 21 10.876 0.087 -7.680 56 1HZ LYS 21 1HZ LYS 21 9.219 -0.696 -5.342 57 2HZ LYS 21 2HZ LYS 21 10.854 -1.069 -5.554 58 3HZ LYS 21 3HZ LYS 21 9.698 -1.719 -6.603 59 H SER 22 H SER 22 7.299 2.965 -2.006 60 HA SER 22 HA SER 22 7.176 5.679 -1.760 61 1HB SER 22 2HB SER 22 7.236 4.181 0.168 62 2HB SER 22 1HB SER 22 8.913 3.774 -0.161 63 HG SER 22 HG SER 22 9.534 5.614 0.678 64 HA PRO 23 HA PRO 23 10.611 7.382 -4.016 65 1HB PRO 23 2HB PRO 23 10.551 9.392 -1.813 66 2HB PRO 23 1HB PRO 23 10.555 9.639 -3.563 67 1HG PRO 23 2HG PRO 23 8.317 9.943 -2.160 68 2HG PRO 23 1HG PRO 23 8.288 9.187 -3.764 69 1HD PRO 23 2HD PRO 23 8.070 7.930 -1.068 70 2HD PRO 23 1HD PRO 23 7.277 7.482 -2.591 71 H ASP 24 H ASP 24 10.764 7.102 -0.485 72 HA ASP 24 HA ASP 24 13.487 7.481 -0.111 73 1HB ASP 24 2HB ASP 24 11.675 5.551 1.360 74 2HB ASP 24 1HB ASP 24 13.237 6.125 1.934 75 H GLY 25 H GLY 25 11.721 4.738 -1.335 76 1HA GLY 25 2HA GLY 25 13.068 3.411 -2.980 77 2HA GLY 25 1HA GLY 25 14.275 3.301 -1.708 78 H ARG 26 H ARG 26 10.806 3.070 -1.176 79 HA ARG 26 HA ARG 26 11.155 0.191 -0.618 80 1HB ARG 26 2HB ARG 26 9.189 1.703 1.010 81 2HB ARG 26 1HB ARG 26 10.194 0.332 1.451 82 1HG ARG 26 2HG ARG 26 11.241 3.126 1.092 83 2HG ARG 26 1HG ARG 26 10.719 2.461 2.640 84 1HD ARG 26 2HD ARG 26 12.411 0.746 2.528 85 2HD ARG 26 1HD ARG 26 12.873 1.258 0.905 86 HE ARG 26 HE ARG 26 13.143 3.435 2.652 87 1HH1 ARG 26 1HH1 ARG 26 14.605 0.339 2.006 88 2HH1 ARG 26 2HH1 ARG 26 16.170 0.816 2.575 89 1HH2 ARG 26 1HH2 ARG 26 15.200 4.071 3.401 90 2HH2 ARG 26 2HH2 ARG 26 16.508 2.936 3.369 91 H THR 27 H THR 27 9.048 -0.983 -0.522 92 HA THR 27 HA THR 27 7.233 0.035 -2.601 93 HB THR 27 HB THR 27 7.475 -2.815 -1.607 94 HG1 THR 27 1HG THR 27 8.467 -1.936 -4.097 95 1HG2 THR 27 1HG2 THR 27 6.282 -3.371 -3.667 96 2HG2 THR 27 2HG2 THR 27 6.204 -1.662 -4.094 97 3HG2 THR 27 3HG2 THR 27 5.337 -2.257 -2.680 98 H TYR 28 H TYR 28 5.527 1.052 -1.706 99 HA TYR 28 HA TYR 28 4.370 -0.104 0.744 100 1HB TYR 28 2HB TYR 28 3.646 2.033 1.398 101 2HB TYR 28 1HB TYR 28 5.265 2.296 0.755 102 HD1 TYR 28 1HD TYR 28 5.518 3.275 -1.542 103 HD2 TYR 28 2HD TYR 28 1.759 3.100 0.442 104 HE1 TYR 28 1HE TYR 28 4.642 4.998 -3.062 105 HE2 TYR 28 2HE TYR 28 0.870 4.818 -1.075 106 HH TYR 28 HH TYR 28 1.700 6.620 -2.508 107 H TYR 29 H TYR 29 1.988 0.223 0.994 108 HA TYR 29 HA TYR 29 0.589 0.019 -1.586 109 1HB TYR 29 2HB TYR 29 0.251 -1.789 0.813 110 2HB TYR 29 1HB TYR 29 -0.848 -1.761 -0.562 111 HD1 TYR 29 1HD TYR 29 2.643 -2.471 0.449 112 HD2 TYR 29 2HD TYR 29 -0.344 -2.952 -2.542 113 HE1 TYR 29 1HE TYR 29 4.075 -4.097 -0.711 114 HE2 TYR 29 2HE TYR 29 1.080 -4.579 -3.712 115 HH TYR 29 HH TYR 29 3.843 -5.956 -2.298 116 H TYR 30 H TYR 30 -1.346 1.030 -1.714 117 HA TYR 30 HA TYR 30 -2.251 2.446 0.702 118 1HB TYR 30 2HB TYR 30 -1.623 4.007 -1.011 119 2HB TYR 30 1HB TYR 30 -2.542 3.134 -2.226 120 HD1 TYR 30 1HD TYR 30 -5.018 3.241 -2.216 121 HD2 TYR 30 2HD TYR 30 -2.668 5.626 0.411 122 HE1 TYR 30 1HE TYR 30 -6.959 4.693 -1.805 123 HE2 TYR 30 2HE TYR 30 -4.604 7.077 0.833 124 HH TYR 30 HH TYR 30 -6.711 7.706 -0.283 125 H ASN 31 H ASN 31 -3.981 1.646 1.635 126 HA ASN 31 HA ASN 31 -5.646 -0.313 0.409 127 1HB ASN 31 2HB ASN 31 -5.133 -0.189 2.861 128 2HB ASN 31 1HB ASN 31 -6.161 1.236 2.955 129 1HD2 ASN 31 1HD2 ASN 31 -6.811 -1.527 0.909 130 2HD2 ASN 31 2HD2 ASN 31 -8.210 -2.070 1.762 131 H THR 32 H THR 32 -7.318 0.014 -0.908 132 HA THR 32 HA THR 32 -8.449 2.705 -1.096 133 HB THR 32 HB THR 32 -7.809 1.707 -3.210 134 HG1 THR 32 1HG THR 32 -10.619 1.531 -3.261 135 1HG2 THR 32 1HG2 THR 32 -8.017 -0.648 -2.632 136 2HG2 THR 32 2HG2 THR 32 -8.955 -0.287 -4.077 137 3HG2 THR 32 3HG2 THR 32 -9.768 -0.485 -2.524 138 H GLU 33 H GLU 33 -9.075 -0.094 0.551 139 HA GLU 33 HA GLU 33 -11.955 -0.068 0.371 140 1HB GLU 33 2HB GLU 33 -9.974 -1.852 1.350 141 2HB GLU 33 1HB GLU 33 -11.021 -1.448 2.701 142 1HG GLU 33 2HG GLU 33 -12.973 -2.098 1.352 143 2HG GLU 33 1HG GLU 33 -11.886 -2.569 0.046 144 H THR 34 H THR 34 -9.770 0.311 3.157 145 HA THR 34 HA THR 34 -11.739 1.826 4.613 146 HB THR 34 HB THR 34 -8.829 1.437 5.331 147 HG1 THR 34 1HG THR 34 -10.575 -0.194 6.623 148 1HG2 THR 34 1HG2 THR 34 -9.992 3.141 6.642 149 2HG2 THR 34 2HG2 THR 34 -9.643 1.723 7.632 150 3HG2 THR 34 3HG2 THR 34 -11.275 1.989 7.018 151 H LYS 35 H LYS 35 -9.276 2.493 2.381 152 HA LYS 35 HA LYS 35 -8.582 4.414 1.390 153 1HB LYS 35 2HB LYS 35 -10.513 5.817 3.247 154 2HB LYS 35 1HB LYS 35 -9.715 6.535 1.856 155 1HG LYS 35 2HG LYS 35 -11.578 4.181 1.678 156 2HG LYS 35 1HG LYS 35 -12.091 5.860 1.488 157 1HD LYS 35 2HD LYS 35 -10.480 6.102 -0.374 158 2HD LYS 35 1HD LYS 35 -10.076 4.392 -0.213 159 1HE LYS 35 2HE LYS 35 -12.375 3.787 -0.725 160 2HE LYS 35 1HE LYS 35 -12.817 5.491 -0.833 161 1HZ LYS 35 1HZ LYS 35 -11.313 5.729 -2.706 162 2HZ LYS 35 2HZ LYS 35 -12.455 4.519 -3.019 163 3HZ LYS 35 3HZ LYS 35 -10.873 4.099 -2.597 164 H GLN 36 H GLN 36 -6.683 3.628 2.682 165 HA GLN 36 HA GLN 36 -5.550 5.894 4.067 166 1HB GLN 36 2HB GLN 36 -4.846 4.477 6.025 167 2HB GLN 36 1HB GLN 36 -6.563 4.857 5.960 168 1HG GLN 36 2HG GLN 36 -7.019 2.652 5.022 169 2HG GLN 36 1HG GLN 36 -5.299 2.267 5.091 170 1HE2 GLN 36 1HE2 GLN 36 -7.564 0.957 6.387 171 2HE2 GLN 36 2HE2 GLN 36 -7.236 0.995 8.084 172 H SER 37 H SER 37 -3.218 5.460 4.626 173 HA SER 37 HA SER 37 -2.032 3.820 2.497 174 1HB SER 37 2HB SER 37 -0.682 5.978 4.134 175 2HB SER 37 1HB SER 37 -0.104 5.247 2.636 176 HG SER 37 HG SER 37 -1.581 6.357 1.503 177 H THR 38 H THR 38 -0.621 2.185 2.951 178 HA THR 38 HA THR 38 0.215 1.812 5.732 179 HB THR 38 HB THR 38 -1.871 0.522 5.427 180 HG1 THR 38 1HG THR 38 -0.456 -1.644 5.732 181 1HG2 THR 38 1HG2 THR 38 -0.275 -1.024 3.379 182 2HG2 THR 38 2HG2 THR 38 -1.643 0.034 3.032 183 3HG2 THR 38 3HG2 THR 38 -1.884 -1.441 3.970 184 H TRP 39 H TRP 39 1.903 0.238 6.023 185 HA TRP 39 HA TRP 39 3.712 0.090 3.702 186 1HB TRP 39 2HB TRP 39 4.185 0.018 6.685 187 2HB TRP 39 1HB TRP 39 5.428 -0.424 5.523 188 HD1 TRP 39 HD TRP 39 3.910 2.546 7.218 189 HE1 TRP 39 1HE TRP 39 5.041 4.699 6.359 190 HE3 TRP 39 3HE TRP 39 6.421 0.584 3.232 191 HZ2 TRP 39 2HZ TRP 39 6.776 5.451 4.247 192 HZ3 TRP 39 3HZ TRP 39 7.786 2.077 1.842 193 HH2 TRP 39 HH TRP 39 7.966 4.457 2.337 194 H GLU 40 H GLU 40 5.090 -1.856 3.579 195 HA GLU 40 HA GLU 40 5.394 -4.096 3.369 196 1HB GLU 40 2HB GLU 40 5.402 -4.002 5.849 197 2HB GLU 40 1HB GLU 40 3.670 -4.300 5.840 198 1HG GLU 40 2HG GLU 40 4.062 -6.458 4.742 199 2HG GLU 40 1HG GLU 40 5.799 -6.161 4.813 200 H LYS 41 H LYS 41 4.506 -5.734 2.230 201 HA LYS 41 HA LYS 41 2.041 -5.366 0.962 202 1HB LYS 41 2HB LYS 41 3.785 -6.688 -0.070 203 2HB LYS 41 1HB LYS 41 3.727 -7.858 1.242 204 1HG LYS 41 2HG LYS 41 2.025 -8.964 0.320 205 2HG LYS 41 1HG LYS 41 1.148 -7.479 -0.056 206 1HD LYS 41 2HD LYS 41 2.493 -7.155 -2.045 207 2HD LYS 41 1HD LYS 41 3.465 -8.573 -1.650 208 1HE LYS 41 2HE LYS 41 0.498 -8.619 -2.184 209 2HE LYS 41 1HE LYS 41 1.735 -8.993 -3.385 210 1HZ LYS 41 1HZ LYS 41 0.838 -10.997 -2.376 211 2HZ LYS 41 2HZ LYS 41 1.303 -10.462 -0.838 212 3HZ LYS 41 3HZ LYS 41 2.479 -10.824 -1.999 213 HA PRO 42 HA PRO 42 -0.436 -7.027 4.350 214 1HB PRO 42 2HB PRO 42 -2.778 -5.976 3.613 215 2HB PRO 42 1HB PRO 42 -1.489 -4.965 4.282 216 1HG PRO 42 2HG PRO 42 -2.314 -5.344 1.432 217 2HG PRO 42 1HG PRO 42 -1.853 -3.856 2.277 218 1HD PRO 42 2HD PRO 42 -0.172 -5.326 0.654 219 2HD PRO 42 1HD PRO 42 0.370 -4.213 1.927 220 HA PRO 5 HA PRO 5 -1.437 7.925 -7.432 221 1HB PRO 5 2HB PRO 5 0.637 9.552 -6.238 222 2HB PRO 5 1HB PRO 5 0.765 8.408 -7.574 223 1HG PRO 5 2HG PRO 5 1.050 11.107 -7.866 224 2HG PRO 5 1HG PRO 5 0.491 10.033 -9.159 225 1HD PRO 5 2HD PRO 5 -1.101 11.806 -7.342 226 2HD PRO 5 1HD PRO 5 -1.300 11.503 -9.082 227 HA PRO 6 HA PRO 6 -2.859 8.227 -3.225 228 1HB PRO 6 2HB PRO 6 -1.412 5.782 -2.601 229 2HB PRO 6 1HB PRO 6 -3.150 6.029 -2.770 230 1HG PRO 6 2HG PRO 6 -1.705 4.573 -4.532 231 2HG PRO 6 1HG PRO 6 -3.148 5.490 -4.998 232 1HD PRO 6 2HD PRO 6 -0.255 6.231 -5.319 233 2HD PRO 6 1HD PRO 6 -1.596 6.401 -6.475 234 HA PRO 7 HA PRO 7 0.560 9.885 -0.950 235 1HB PRO 7 2HB PRO 7 -0.886 9.673 1.536 236 2HB PRO 7 1HB PRO 7 -0.618 11.106 0.543 237 1HG PRO 7 2HG PRO 7 -3.065 9.927 0.908 238 2HG PRO 7 1HG PRO 7 -2.634 10.910 -0.502 239 1HD PRO 7 2HD PRO 7 -2.735 7.929 -0.223 240 2HD PRO 7 1HD PRO 7 -3.230 8.957 -1.589 241 H LEU 8 H LEU 8 2.230 9.296 0.411 242 HA LEU 8 HA LEU 8 2.498 6.484 0.918 243 1HB LEU 8 2HB LEU 8 4.363 7.859 0.117 244 2HB LEU 8 1HB LEU 8 4.296 8.824 1.581 245 HG LEU 8 HG LEU 8 4.786 6.603 2.807 246 1HD1 LEU 8 1HD1 LEU 8 6.001 5.833 0.190 247 2HD1 LEU 8 2HD1 LEU 8 4.344 5.377 0.574 248 3HD1 LEU 8 3HD1 LEU 8 5.665 4.839 1.605 249 1HD2 LEU 8 1HD2 LEU 8 7.188 6.907 2.487 250 2HD2 LEU 8 2HD2 LEU 8 6.366 8.461 2.638 251 3HD2 LEU 8 3HD2 LEU 8 6.879 7.886 1.052 252 HA PRO 9 HA PRO 9 1.207 6.606 5.184 253 1HB PRO 9 2HB PRO 9 2.628 4.167 5.753 254 2HB PRO 9 1HB PRO 9 0.899 4.392 5.496 255 1HG PRO 9 2HG PRO 9 2.550 3.031 3.776 256 2HG PRO 9 1HG PRO 9 1.026 3.795 3.301 257 1HD PRO 9 2HD PRO 9 3.828 4.771 2.956 258 2HD PRO 9 1HD PRO 9 2.441 4.900 1.853 259 HA PRO 10 HA PRO 10 4.751 8.078 7.422 260 1HB PRO 10 2HB PRO 10 3.686 8.369 9.868 261 2HB PRO 10 1HB PRO 10 3.198 9.403 8.520 262 1HG PRO 10 2HG PRO 10 1.805 7.026 9.685 263 2HG PRO 10 1HG PRO 10 1.122 8.568 9.140 264 1HD PRO 10 2HD PRO 10 1.106 6.253 7.653 265 2HD PRO 10 1HD PRO 10 1.020 7.883 6.962 Start of MODEL 10 1 H SER 15 H SER 15 -7.651 -8.690 -0.143 2 HA SER 15 HA SER 15 -7.367 -7.518 -2.069 3 1HB SER 15 2HB SER 15 -10.394 -7.632 -2.145 4 2HB SER 15 1HB SER 15 -9.342 -7.268 -3.514 5 HG SER 15 HG SER 15 -9.899 -9.690 -2.291 6 H MET 16 H MET 16 -8.694 -5.500 -3.327 7 HA MET 16 HA MET 16 -9.110 -3.266 -3.341 8 1HB MET 16 2HB MET 16 -9.690 -3.688 -0.404 9 2HB MET 16 1HB MET 16 -9.951 -2.173 -1.255 10 1HG MET 16 2HG MET 16 -11.272 -4.784 -1.954 11 2HG MET 16 1HG MET 16 -12.000 -3.512 -0.973 12 1HE MET 16 1HE MET 16 -14.093 -3.400 -2.503 13 2HE MET 16 2HE MET 16 -13.470 -4.667 -3.561 14 3HE MET 16 3HE MET 16 -14.053 -3.151 -4.249 15 H TRP 17 H TRP 17 -6.580 -3.769 -3.538 16 HA TRP 17 HA TRP 17 -5.292 -1.726 -1.881 17 1HB TRP 17 2HB TRP 17 -4.274 -4.540 -2.276 18 2HB TRP 17 1HB TRP 17 -3.256 -3.220 -1.721 19 HD1 TRP 17 HD TRP 17 -6.120 -5.478 -0.572 20 HE1 TRP 17 1HE TRP 17 -6.304 -5.323 1.991 21 HE3 TRP 17 3HE TRP 17 -2.798 -1.687 0.244 22 HZ2 TRP 17 2HZ TRP 17 -5.178 -3.794 4.085 23 HZ3 TRP 17 3HZ TRP 17 -2.405 -0.938 2.552 24 HH2 TRP 17 HH TRP 17 -3.571 -1.969 4.433 25 H THR 18 H THR 18 -3.544 -0.682 -2.840 26 HA THR 18 HA THR 18 -3.083 -1.308 -5.688 27 HB THR 18 HB THR 18 -2.711 1.037 -6.131 28 HG1 THR 18 1HG THR 18 -3.451 1.678 -3.477 29 1HG2 THR 18 1HG2 THR 18 -4.947 1.955 -5.673 30 2HG2 THR 18 2HG2 THR 18 -5.244 0.641 -4.535 31 3HG2 THR 18 3HG2 THR 18 -5.027 0.291 -6.249 32 H GLU 19 H GLU 19 -0.935 -1.093 -6.457 33 HA GLU 19 HA GLU 19 1.061 -1.278 -4.312 34 1HB GLU 19 2HB GLU 19 0.845 -3.237 -5.778 35 2HB GLU 19 1HB GLU 19 1.219 -2.234 -7.171 36 1HG GLU 19 2HG GLU 19 3.439 -1.785 -6.257 37 2HG GLU 19 1HG GLU 19 3.061 -2.785 -4.855 38 H HIS 20 H HIS 20 2.645 0.129 -4.098 39 HA HIS 20 HA HIS 20 3.547 1.769 -6.316 40 1HB HIS 20 2HB HIS 20 2.228 2.905 -3.855 41 2HB HIS 20 1HB HIS 20 3.355 3.845 -4.825 42 HD1 HIS 20 1HD HIS 20 2.604 4.328 -7.333 43 HD2 HIS 20 2HD HIS 20 -0.336 2.779 -4.837 44 HE1 HIS 20 1HE HIS 20 0.426 4.749 -8.517 45 HE2 HIS 20 2HE HIS 20 -1.343 3.885 -6.945 46 H LYS 21 H LYS 21 5.435 3.224 -5.503 47 HA LYS 21 HA LYS 21 6.927 1.747 -3.435 48 1HB LYS 21 2HB LYS 21 7.849 2.612 -6.161 49 2HB LYS 21 1HB LYS 21 8.991 2.297 -4.862 50 1HG LYS 21 2HG LYS 21 8.157 0.013 -4.673 51 2HG LYS 21 1HG LYS 21 6.998 0.328 -5.968 52 1HD LYS 21 2HD LYS 21 8.708 0.563 -7.576 53 2HD LYS 21 1HD LYS 21 9.961 0.686 -6.340 54 1HE LYS 21 2HE LYS 21 8.299 -1.766 -6.908 55 2HE LYS 21 1HE LYS 21 9.955 -1.507 -7.458 56 1HZ LYS 21 1HZ LYS 21 10.661 -1.392 -5.147 57 2HZ LYS 21 2HZ LYS 21 9.893 -2.867 -5.466 58 3HZ LYS 21 3HZ LYS 21 9.072 -1.650 -4.625 59 H SER 22 H SER 22 7.403 2.999 -1.786 60 HA SER 22 HA SER 22 7.185 5.732 -1.607 61 1HB SER 22 2HB SER 22 7.411 4.164 0.322 62 2HB SER 22 1HB SER 22 9.123 4.014 -0.053 63 HG SER 22 HG SER 22 9.486 5.995 0.663 64 HA PRO 23 HA PRO 23 10.529 7.471 -3.899 65 1HB PRO 23 2HB PRO 23 10.654 9.528 -1.769 66 2HB PRO 23 1HB PRO 23 10.372 9.717 -3.503 67 1HG PRO 23 2HG PRO 23 8.380 10.012 -1.754 68 2HG PRO 23 1HG PRO 23 8.111 9.228 -3.322 69 1HD PRO 23 2HD PRO 23 8.444 7.988 -0.614 70 2HD PRO 23 1HD PRO 23 7.322 7.552 -1.920 71 H ASP 24 H ASP 24 10.839 6.593 -0.579 72 HA ASP 24 HA ASP 24 13.686 7.120 -0.472 73 1HB ASP 24 2HB ASP 24 12.151 7.329 1.525 74 2HB ASP 24 1HB ASP 24 12.005 5.574 1.512 75 H GLY 25 H GLY 25 12.203 5.088 -2.289 76 1HA GLY 25 2HA GLY 25 12.973 3.194 -3.373 77 2HA GLY 25 1HA GLY 25 14.304 3.119 -2.226 78 H ARG 26 H ARG 26 10.921 3.257 -1.293 79 HA ARG 26 HA ARG 26 11.171 0.495 -0.284 80 1HB ARG 26 2HB ARG 26 9.156 2.327 0.896 81 2HB ARG 26 1HB ARG 26 10.131 1.084 1.667 82 1HG ARG 26 2HG ARG 26 12.059 2.529 1.662 83 2HG ARG 26 1HG ARG 26 11.168 3.753 0.755 84 1HD ARG 26 2HD ARG 26 9.735 4.200 2.576 85 2HD ARG 26 1HD ARG 26 10.276 2.769 3.448 86 HE ARG 26 HE ARG 26 12.544 4.168 3.260 87 1HH1 ARG 26 1HH1 ARG 26 9.329 5.125 4.207 88 2HH1 ARG 26 2HH1 ARG 26 9.878 6.367 5.282 89 1HH2 ARG 26 1HH2 ARG 26 13.271 5.804 4.674 90 2HH2 ARG 26 2HH2 ARG 26 12.116 6.754 5.545 91 H THR 27 H THR 27 9.045 -0.639 -0.040 92 HA THR 27 HA THR 27 7.302 -0.001 -2.329 93 HB THR 27 HB THR 27 7.666 -2.690 -0.988 94 HG1 THR 27 1HG THR 27 8.977 -3.196 -2.713 95 1HG2 THR 27 1HG2 THR 27 6.262 -1.916 -3.549 96 2HG2 THR 27 2HG2 THR 27 5.474 -2.388 -2.044 97 3HG2 THR 27 3HG2 THR 27 6.451 -3.557 -2.931 98 H TYR 28 H TYR 28 5.507 1.004 -1.657 99 HA TYR 28 HA TYR 28 4.244 0.033 0.822 100 1HB TYR 28 2HB TYR 28 3.615 2.203 1.417 101 2HB TYR 28 1HB TYR 28 5.247 2.413 0.786 102 HD1 TYR 28 1HD TYR 28 5.543 3.331 -1.532 103 HD2 TYR 28 2HD TYR 28 1.766 3.294 0.424 104 HE1 TYR 28 1HE TYR 28 4.724 5.042 -3.096 105 HE2 TYR 28 2HE TYR 28 0.933 5.002 -1.137 106 HH TYR 28 HH TYR 28 1.833 6.758 -2.598 107 H TYR 29 H TYR 29 1.869 0.359 0.909 108 HA TYR 29 HA TYR 29 0.640 0.215 -1.761 109 1HB TYR 29 2HB TYR 29 0.157 -1.654 0.566 110 2HB TYR 29 1HB TYR 29 -0.880 -1.572 -0.853 111 HD1 TYR 29 1HD TYR 29 -0.391 -2.855 -2.739 112 HD2 TYR 29 2HD TYR 29 2.643 -2.211 0.172 113 HE1 TYR 29 1HE TYR 29 1.058 -4.464 -3.903 114 HE2 TYR 29 2HE TYR 29 4.102 -3.817 -0.984 115 HH TYR 29 HH TYR 29 3.887 -5.724 -2.527 116 H TYR 30 H TYR 30 -1.563 0.824 -1.876 117 HA TYR 30 HA TYR 30 -2.439 2.478 0.405 118 1HB TYR 30 2HB TYR 30 -1.879 3.838 -1.551 119 2HB TYR 30 1HB TYR 30 -2.974 2.889 -2.546 120 HD1 TYR 30 1HD TYR 30 -5.445 3.002 -2.082 121 HD2 TYR 30 2HD TYR 30 -2.667 5.673 -0.284 122 HE1 TYR 30 1HE TYR 30 -7.288 4.538 -1.534 123 HE2 TYR 30 2HE TYR 30 -4.502 7.211 0.278 124 HH TYR 30 HH TYR 30 -7.781 6.328 0.051 125 H ASN 31 H ASN 31 -4.143 1.715 1.431 126 HA ASN 31 HA ASN 31 -5.779 -0.369 0.303 127 1HB ASN 31 2HB ASN 31 -5.120 -0.319 2.710 128 2HB ASN 31 1HB ASN 31 -6.115 1.115 2.919 129 1HD2 ASN 31 1HD2 ASN 31 -7.420 0.093 4.424 130 2HD2 ASN 31 2HD2 ASN 31 -8.583 -1.103 3.973 131 H THR 32 H THR 32 -7.570 -0.067 -0.854 132 HA THR 32 HA THR 32 -8.768 2.600 -0.908 133 HB THR 32 HB THR 32 -8.258 1.635 -3.080 134 HG1 THR 32 1HG THR 32 -10.803 1.415 -3.593 135 1HG2 THR 32 1HG2 THR 32 -9.447 -0.355 -3.893 136 2HG2 THR 32 2HG2 THR 32 -10.152 -0.581 -2.292 137 3HG2 THR 32 3HG2 THR 32 -8.410 -0.732 -2.518 138 H GLU 33 H GLU 33 -9.239 -0.371 0.583 139 HA GLU 33 HA GLU 33 -12.094 -0.416 0.653 140 1HB GLU 33 2HB GLU 33 -10.721 -2.435 1.016 141 2HB GLU 33 1HB GLU 33 -10.094 -1.735 2.501 142 1HG GLU 33 2HG GLU 33 -11.805 -3.335 3.020 143 2HG GLU 33 1HG GLU 33 -12.371 -1.716 3.428 144 H THR 34 H THR 34 -9.687 0.262 3.195 145 HA THR 34 HA THR 34 -11.691 1.674 4.758 146 HB THR 34 HB THR 34 -8.764 1.245 5.396 147 HG1 THR 34 1HG THR 34 -10.203 -0.307 6.904 148 1HG2 THR 34 1HG2 THR 34 -9.497 1.637 7.722 149 2HG2 THR 34 2HG2 THR 34 -11.118 2.005 7.130 150 3HG2 THR 34 3HG2 THR 34 -9.761 3.043 6.690 151 H LYS 35 H LYS 35 -9.257 2.313 2.483 152 HA LYS 35 HA LYS 35 -8.604 4.216 1.432 153 1HB LYS 35 2HB LYS 35 -10.446 5.716 3.300 154 2HB LYS 35 1HB LYS 35 -9.754 6.312 1.797 155 1HG LYS 35 2HG LYS 35 -11.024 4.610 0.559 156 2HG LYS 35 1HG LYS 35 -11.753 4.079 2.075 157 1HD LYS 35 2HD LYS 35 -12.643 6.379 2.386 158 2HD LYS 35 1HD LYS 35 -12.019 6.793 0.788 159 1HE LYS 35 2HE LYS 35 -14.076 4.678 1.415 160 2HE LYS 35 1HE LYS 35 -14.384 6.244 0.667 161 1HZ LYS 35 1HZ LYS 35 -14.284 4.482 -0.978 162 2HZ LYS 35 2HZ LYS 35 -12.717 4.076 -0.491 163 3HZ LYS 35 3HZ LYS 35 -13.017 5.578 -1.209 164 H GLN 36 H GLN 36 -6.690 3.450 2.721 165 HA GLN 36 HA GLN 36 -5.539 5.751 4.042 166 1HB GLN 36 2HB GLN 36 -4.778 4.345 5.998 167 2HB GLN 36 1HB GLN 36 -6.493 4.739 5.974 168 1HG GLN 36 2HG GLN 36 -6.991 2.526 5.073 169 2HG GLN 36 1HG GLN 36 -5.272 2.130 5.094 170 1HE2 GLN 36 1HE2 GLN 36 -4.831 3.547 7.615 171 2HE2 GLN 36 2HE2 GLN 36 -5.495 2.542 8.853 172 H SER 37 H SER 37 -3.199 5.377 4.526 173 HA SER 37 HA SER 37 -2.043 3.658 2.439 174 1HB SER 37 2HB SER 37 -0.770 5.995 3.887 175 2HB SER 37 1HB SER 37 -0.104 5.128 2.503 176 HG SER 37 HG SER 37 -1.419 6.167 1.202 177 H THR 38 H THR 38 -0.495 2.128 2.933 178 HA THR 38 HA THR 38 0.446 1.959 5.689 179 HB THR 38 HB THR 38 -1.756 0.552 5.141 180 HG1 THR 38 1HG THR 38 -1.158 -0.705 6.907 181 1HG2 THR 38 1HG2 THR 38 -1.234 -1.756 4.609 182 2HG2 THR 38 2HG2 THR 38 0.479 -1.369 4.462 183 3HG2 THR 38 3HG2 THR 38 -0.674 -0.711 3.303 184 H TRP 39 H TRP 39 2.069 0.221 5.989 185 HA TRP 39 HA TRP 39 3.849 0.072 3.646 186 1HB TRP 39 2HB TRP 39 4.393 -0.173 6.615 187 2HB TRP 39 1HB TRP 39 5.605 -0.434 5.367 188 HD1 TRP 39 HD TRP 39 3.983 2.288 7.375 189 HE1 TRP 39 1HE TRP 39 4.972 4.568 6.681 190 HE3 TRP 39 3HE TRP 39 6.500 0.820 3.189 191 HZ2 TRP 39 2HZ TRP 39 6.612 5.594 4.612 192 HZ3 TRP 39 3HZ TRP 39 7.746 2.497 1.910 193 HH2 TRP 39 HH TRP 39 7.807 4.837 2.608 194 H GLU 40 H GLU 40 5.226 -1.893 3.529 195 HA GLU 40 HA GLU 40 5.525 -4.127 3.310 196 1HB GLU 40 2HB GLU 40 5.354 -4.120 5.784 197 2HB GLU 40 1HB GLU 40 3.621 -4.379 5.643 198 1HG GLU 40 2HG GLU 40 4.012 -6.515 4.549 199 2HG GLU 40 1HG GLU 40 5.753 -6.254 4.644 200 H LYS 41 H LYS 41 4.699 -5.772 2.146 201 HA LYS 41 HA LYS 41 2.501 -5.367 0.524 202 1HB LYS 41 2HB LYS 41 3.821 -7.975 1.286 203 2HB LYS 41 1HB LYS 41 2.700 -7.777 -0.052 204 1HG LYS 41 2HG LYS 41 4.232 -6.247 -1.144 205 2HG LYS 41 1HG LYS 41 5.344 -6.363 0.220 206 1HD LYS 41 2HD LYS 41 6.193 -7.807 -1.453 207 2HD LYS 41 1HD LYS 41 5.451 -8.845 -0.236 208 1HE LYS 41 2HE LYS 41 3.980 -7.944 -2.700 209 2HE LYS 41 1HE LYS 41 4.983 -9.391 -2.682 210 1HZ LYS 41 1HZ LYS 41 3.591 -10.145 -0.757 211 2HZ LYS 41 2HZ LYS 41 2.786 -10.076 -2.241 212 3HZ LYS 41 3HZ LYS 41 2.540 -8.863 -1.091 213 HA PRO 42 HA PRO 42 -0.797 -6.748 3.231 214 1HB PRO 42 2HB PRO 42 -2.802 -5.666 1.874 215 2HB PRO 42 1HB PRO 42 -1.591 -4.634 2.644 216 1HG PRO 42 2HG PRO 42 -1.947 -5.312 -0.227 217 2HG PRO 42 1HG PRO 42 -1.329 -3.825 0.509 218 1HD PRO 42 2HD PRO 42 0.185 -5.996 -0.551 219 2HD PRO 42 1HD PRO 42 0.799 -4.568 0.304 220 HA PRO 5 HA PRO 5 -1.254 8.060 -7.416 221 1HB PRO 5 2HB PRO 5 0.824 9.724 -6.271 222 2HB PRO 5 1HB PRO 5 0.950 8.536 -7.566 223 1HG PRO 5 2HG PRO 5 1.237 11.218 -7.960 224 2HG PRO 5 1HG PRO 5 0.654 10.103 -9.208 225 1HD PRO 5 2HD PRO 5 -0.905 11.944 -7.433 226 2HD PRO 5 1HD PRO 5 -1.128 11.584 -9.160 227 HA PRO 6 HA PRO 6 -2.674 8.454 -3.229 228 1HB PRO 6 2HB PRO 6 -1.296 6.013 -2.517 229 2HB PRO 6 1HB PRO 6 -3.020 6.274 -2.778 230 1HG PRO 6 2HG PRO 6 -1.461 4.775 -4.423 231 2HG PRO 6 1HG PRO 6 -2.923 5.620 -4.960 232 1HD PRO 6 2HD PRO 6 -0.051 6.426 -5.271 233 2HD PRO 6 1HD PRO 6 -1.391 6.555 -6.432 234 HA PRO 7 HA PRO 7 0.729 10.074 -0.915 235 1HB PRO 7 2HB PRO 7 -0.394 10.287 1.517 236 2HB PRO 7 1HB PRO 7 -0.905 11.303 0.164 237 1HG PRO 7 2HG PRO 7 -2.207 8.869 1.307 238 2HG PRO 7 1HG PRO 7 -2.950 10.367 0.718 239 1HD PRO 7 2HD PRO 7 -2.795 8.020 -0.727 240 2HD PRO 7 1HD PRO 7 -2.978 9.636 -1.444 241 H LEU 8 H LEU 8 2.373 9.451 0.480 242 HA LEU 8 HA LEU 8 2.588 6.626 0.948 243 1HB LEU 8 2HB LEU 8 4.480 7.993 0.191 244 2HB LEU 8 1HB LEU 8 4.421 8.914 1.685 245 HG LEU 8 HG LEU 8 4.848 6.636 2.834 246 1HD1 LEU 8 1HD1 LEU 8 4.413 5.504 0.557 247 2HD1 LEU 8 2HD1 LEU 8 5.724 4.908 1.566 248 3HD1 LEU 8 3HD1 LEU 8 6.076 5.958 0.194 249 1HD2 LEU 8 1HD2 LEU 8 6.458 8.480 2.756 250 2HD2 LEU 8 2HD2 LEU 8 6.993 7.945 1.162 251 3HD2 LEU 8 3HD2 LEU 8 7.257 6.918 2.572 252 HA PRO 9 HA PRO 9 1.233 6.658 5.195 253 1HB PRO 9 2HB PRO 9 2.665 4.208 5.727 254 2HB PRO 9 1HB PRO 9 0.935 4.434 5.468 255 1HG PRO 9 2HG PRO 9 2.581 3.112 3.726 256 2HG PRO 9 1HG PRO 9 1.073 3.912 3.251 257 1HD PRO 9 2HD PRO 9 3.894 4.866 2.983 258 2HD PRO 9 1HD PRO 9 2.535 5.025 1.851 259 HA PRO 10 HA PRO 10 4.776 8.011 7.528 260 1HB PRO 10 2HB PRO 10 3.610 8.493 9.886 261 2HB PRO 10 1HB PRO 10 3.229 9.468 8.461 262 1HG PRO 10 2HG PRO 10 1.665 7.264 9.727 263 2HG PRO 10 1HG PRO 10 1.089 8.770 8.991 264 1HD PRO 10 2HD PRO 10 1.117 6.272 7.756 265 2HD PRO 10 1HD PRO 10 0.985 7.830 6.922 Start of MODEL 11 1 H SER 15 H SER 15 -9.277 -6.604 0.536 2 HA SER 15 HA SER 15 -8.036 -6.948 -1.977 3 1HB SER 15 2HB SER 15 -10.037 -6.661 -3.425 4 2HB SER 15 1HB SER 15 -10.042 -8.199 -2.564 5 HG SER 15 HG SER 15 -11.664 -7.524 -1.322 6 H MET 16 H MET 16 -8.997 -5.006 -3.496 7 HA MET 16 HA MET 16 -9.186 -2.763 -3.804 8 1HB MET 16 2HB MET 16 -9.980 -2.653 -0.889 9 2HB MET 16 1HB MET 16 -10.212 -1.380 -2.074 10 1HG MET 16 2HG MET 16 -11.479 -4.102 -2.219 11 2HG MET 16 1HG MET 16 -12.261 -2.658 -1.579 12 1HE MET 16 1HE MET 16 -14.109 -3.197 -4.992 13 2HE MET 16 2HE MET 16 -14.289 -3.035 -3.244 14 3HE MET 16 3HE MET 16 -13.510 -4.464 -3.922 15 H TRP 17 H TRP 17 -6.706 -3.481 -3.703 16 HA TRP 17 HA TRP 17 -5.386 -1.488 -1.983 17 1HB TRP 17 2HB TRP 17 -4.357 -4.261 -2.615 18 2HB TRP 17 1HB TRP 17 -3.453 -3.018 -1.762 19 HD1 TRP 17 HD TRP 17 -6.503 -5.320 -1.303 20 HE1 TRP 17 1HE TRP 17 -6.922 -5.606 1.222 21 HE3 TRP 17 3HE TRP 17 -3.048 -1.998 0.477 22 HZ2 TRP 17 2HZ TRP 17 -5.917 -4.568 3.644 23 HZ3 TRP 17 3HZ TRP 17 -2.838 -1.708 2.910 24 HH2 TRP 17 HH TRP 17 -4.242 -2.967 4.460 25 H THR 18 H THR 18 -3.264 -0.801 -2.791 26 HA THR 18 HA THR 18 -2.898 -1.167 -5.685 27 HB THR 18 HB THR 18 -2.457 1.186 -6.028 28 HG1 THR 18 1HG THR 18 -2.016 1.257 -3.472 29 1HG2 THR 18 1HG2 THR 18 -4.693 2.123 -5.627 30 2HG2 THR 18 2HG2 THR 18 -5.052 0.785 -4.535 31 3HG2 THR 18 3HG2 THR 18 -4.782 0.475 -6.249 32 H GLU 19 H GLU 19 -0.762 -1.112 -6.388 33 HA GLU 19 HA GLU 19 1.220 -1.251 -4.226 34 1HB GLU 19 2HB GLU 19 1.007 -3.283 -5.549 35 2HB GLU 19 1HB GLU 19 1.297 -2.380 -7.028 36 1HG GLU 19 2HG GLU 19 3.358 -2.301 -4.885 37 2HG GLU 19 1HG GLU 19 3.204 -3.759 -5.865 38 H HIS 20 H HIS 20 2.609 0.324 -3.988 39 HA HIS 20 HA HIS 20 3.626 1.759 -6.320 40 1HB HIS 20 2HB HIS 20 2.297 3.044 -3.936 41 2HB HIS 20 1HB HIS 20 3.415 3.922 -4.973 42 HD1 HIS 20 1HD HIS 20 2.641 4.326 -7.457 43 HD2 HIS 20 2HD HIS 20 -0.258 2.735 -4.939 44 HE1 HIS 20 1HE HIS 20 0.457 4.636 -8.666 45 HE2 HIS 20 2HE HIS 20 -1.267 3.572 -7.168 46 H LYS 21 H LYS 21 5.572 3.111 -5.701 47 HA LYS 21 HA LYS 21 7.037 1.733 -3.547 48 1HB LYS 21 2HB LYS 21 7.954 2.703 -6.240 49 2HB LYS 21 1HB LYS 21 9.095 2.398 -4.938 50 1HG LYS 21 2HG LYS 21 8.303 0.071 -4.820 51 2HG LYS 21 1HG LYS 21 7.217 0.393 -6.174 52 1HD LYS 21 2HD LYS 21 9.090 0.878 -7.619 53 2HD LYS 21 1HD LYS 21 10.216 0.718 -6.269 54 1HE LYS 21 2HE LYS 21 8.481 -1.480 -7.391 55 2HE LYS 21 1HE LYS 21 10.206 -1.277 -7.688 56 1HZ LYS 21 1HZ LYS 21 10.600 -1.569 -5.315 57 2HZ LYS 21 2HZ LYS 21 9.814 -2.914 -5.971 58 3HZ LYS 21 3HZ LYS 21 8.944 -1.793 -5.050 59 H SER 22 H SER 22 7.437 2.977 -1.850 60 HA SER 22 HA SER 22 7.164 5.707 -1.650 61 1HB SER 22 2HB SER 22 7.371 4.159 0.281 62 2HB SER 22 1HB SER 22 9.083 3.978 -0.076 63 HG SER 22 HG SER 22 7.969 5.813 1.415 64 HA PRO 23 HA PRO 23 10.460 7.583 -3.882 65 1HB PRO 23 2HB PRO 23 10.710 9.430 -1.567 66 2HB PRO 23 1HB PRO 23 10.444 9.791 -3.277 67 1HG PRO 23 2HG PRO 23 8.449 10.004 -1.537 68 2HG PRO 23 1HG PRO 23 8.167 9.333 -3.154 69 1HD PRO 23 2HD PRO 23 8.453 7.911 -0.534 70 2HD PRO 23 1HD PRO 23 7.332 7.585 -1.870 71 H ASP 24 H ASP 24 11.058 7.140 -0.399 72 HA ASP 24 HA ASP 24 13.846 7.403 -0.487 73 1HB ASP 24 2HB ASP 24 12.520 7.402 1.603 74 2HB ASP 24 1HB ASP 24 12.209 5.682 1.389 75 H GLY 25 H GLY 25 11.841 4.975 -1.731 76 1HA GLY 25 2HA GLY 25 12.814 3.382 -3.269 77 2HA GLY 25 1HA GLY 25 14.189 3.251 -2.182 78 H ARG 26 H ARG 26 10.740 3.189 -1.381 79 HA ARG 26 HA ARG 26 11.098 0.409 -0.462 80 1HB ARG 26 2HB ARG 26 9.718 2.709 0.876 81 2HB ARG 26 1HB ARG 26 9.277 1.048 1.247 82 1HG ARG 26 2HG ARG 26 10.824 1.397 2.854 83 2HG ARG 26 1HG ARG 26 11.877 0.800 1.574 84 1HD ARG 26 2HD ARG 26 12.896 2.740 2.534 85 2HD ARG 26 1HD ARG 26 12.315 3.159 0.923 86 HE ARG 26 HE ARG 26 10.495 4.345 1.959 87 1HH1 ARG 26 1HH1 ARG 26 13.037 3.316 4.107 88 2HH1 ARG 26 2HH1 ARG 26 12.666 4.495 5.319 89 1HH2 ARG 26 1HH2 ARG 26 9.996 5.898 3.550 90 2HH2 ARG 26 2HH2 ARG 26 10.934 5.961 5.005 91 H THR 27 H THR 27 8.998 -0.773 -0.216 92 HA THR 27 HA THR 27 7.184 -0.045 -2.424 93 HB THR 27 HB THR 27 7.735 -2.790 -1.270 94 HG1 THR 27 1HG THR 27 9.373 -1.685 -2.687 95 1HG2 THR 27 1HG2 THR 27 6.011 -1.905 -3.587 96 2HG2 THR 27 2HG2 THR 27 5.464 -2.652 -2.087 97 3HG2 THR 27 3HG2 THR 27 6.429 -3.581 -3.232 98 H TYR 28 H TYR 28 5.501 1.000 -1.520 99 HA TYR 28 HA TYR 28 4.301 -0.159 0.904 100 1HB TYR 28 2HB TYR 28 3.572 1.966 1.559 101 2HB TYR 28 1HB TYR 28 5.176 2.268 0.899 102 HD1 TYR 28 1HD TYR 28 1.640 2.953 0.606 103 HD2 TYR 28 2HD TYR 28 5.383 3.274 -1.392 104 HE1 TYR 28 1HE TYR 28 0.681 4.639 -0.905 105 HE2 TYR 28 2HE TYR 28 4.433 4.961 -2.909 106 HH TYR 28 HH TYR 28 1.475 6.499 -2.333 107 H TYR 29 H TYR 29 1.890 0.159 1.070 108 HA TYR 29 HA TYR 29 0.611 -0.064 -1.571 109 1HB TYR 29 2HB TYR 29 0.186 -1.904 0.789 110 2HB TYR 29 1HB TYR 29 -0.828 -1.888 -0.650 111 HD1 TYR 29 1HD TYR 29 -0.195 -3.072 -2.587 112 HD2 TYR 29 2HD TYR 29 2.632 -2.498 0.540 113 HE1 TYR 29 1HE TYR 29 1.337 -4.648 -3.690 114 HE2 TYR 29 2HE TYR 29 4.171 -4.072 -0.554 115 HH TYR 29 HH TYR 29 3.750 -5.140 -3.742 116 H TYR 30 H TYR 30 -1.348 0.878 -1.781 117 HA TYR 30 HA TYR 30 -2.368 2.312 0.579 118 1HB TYR 30 2HB TYR 30 -1.696 3.838 -1.166 119 2HB TYR 30 1HB TYR 30 -2.610 2.942 -2.369 120 HD1 TYR 30 1HD TYR 30 -2.765 5.452 0.263 121 HD2 TYR 30 2HD TYR 30 -5.074 3.070 -2.403 122 HE1 TYR 30 1HE TYR 30 -4.706 6.903 0.657 123 HE2 TYR 30 2HE TYR 30 -7.025 4.518 -2.012 124 HH TYR 30 HH TYR 30 -7.863 6.077 -0.364 125 H ASN 31 H ASN 31 -4.287 1.779 1.371 126 HA ASN 31 HA ASN 31 -5.895 -0.204 -0.039 127 1HB ASN 31 2HB ASN 31 -5.302 -0.595 2.329 128 2HB ASN 31 1HB ASN 31 -6.160 0.875 2.777 129 1HD2 ASN 31 1HD2 ASN 31 -7.578 -0.230 4.107 130 2HD2 ASN 31 2HD2 ASN 31 -8.839 -1.235 3.484 131 H THR 32 H THR 32 -7.457 0.496 -1.333 132 HA THR 32 HA THR 32 -8.591 3.137 -1.004 133 HB THR 32 HB THR 32 -8.129 2.394 -3.265 134 HG1 THR 32 1HG THR 32 -10.864 2.256 -3.441 135 1HG2 THR 32 1HG2 THR 32 -10.146 0.202 -2.762 136 2HG2 THR 32 2HG2 THR 32 -8.404 -0.026 -2.918 137 3HG2 THR 32 3HG2 THR 32 -9.345 0.543 -4.296 138 H GLU 33 H GLU 33 -9.185 0.180 0.338 139 HA GLU 33 HA GLU 33 -12.065 0.249 0.365 140 1HB GLU 33 2HB GLU 33 -10.833 -1.878 0.516 141 2HB GLU 33 1HB GLU 33 -10.120 -1.360 2.036 142 1HG GLU 33 2HG GLU 33 -11.896 -2.864 2.520 143 2HG GLU 33 1HG GLU 33 -12.403 -1.246 3.002 144 H THR 34 H THR 34 -9.572 0.575 2.883 145 HA THR 34 HA THR 34 -11.455 1.894 4.657 146 HB THR 34 HB THR 34 -8.511 1.317 5.071 147 HG1 THR 34 1HG THR 34 -9.456 -0.416 6.415 148 1HG2 THR 34 1HG2 THR 34 -10.690 2.041 7.036 149 2HG2 THR 34 2HG2 THR 34 -9.344 3.072 6.546 150 3HG2 THR 34 3HG2 THR 34 -9.035 1.594 7.459 151 H LYS 35 H LYS 35 -9.202 2.697 2.273 152 HA LYS 35 HA LYS 35 -8.490 4.667 1.397 153 1HB LYS 35 2HB LYS 35 -10.288 5.999 3.435 154 2HB LYS 35 1HB LYS 35 -9.614 6.741 1.992 155 1HG LYS 35 2HG LYS 35 -11.475 4.386 1.907 156 2HG LYS 35 1HG LYS 35 -12.032 6.058 1.868 157 1HD LYS 35 2HD LYS 35 -9.945 5.157 -0.070 158 2HD LYS 35 1HD LYS 35 -11.635 4.742 -0.360 159 1HE LYS 35 2HE LYS 35 -11.028 6.805 -1.509 160 2HE LYS 35 1HE LYS 35 -12.241 7.104 -0.265 161 1HZ LYS 35 1HZ LYS 35 -10.501 7.912 1.195 162 2HZ LYS 35 2HZ LYS 35 -10.503 8.786 -0.252 163 3HZ LYS 35 3HZ LYS 35 -9.325 7.602 0.018 164 H GLN 36 H GLN 36 -6.667 3.628 2.749 165 HA GLN 36 HA GLN 36 -5.386 5.815 4.171 166 1HB GLN 36 2HB GLN 36 -4.743 4.339 6.062 167 2HB GLN 36 1HB GLN 36 -6.474 4.641 5.985 168 1HG GLN 36 2HG GLN 36 -6.831 2.471 4.964 169 2HG GLN 36 1HG GLN 36 -5.094 2.167 4.967 170 1HE2 GLN 36 1HE2 GLN 36 -7.245 0.660 6.221 171 2HE2 GLN 36 2HE2 GLN 36 -6.885 0.613 7.910 172 H SER 37 H SER 37 -3.078 5.306 4.630 173 HA SER 37 HA SER 37 -1.987 3.570 2.518 174 1HB SER 37 2HB SER 37 -0.540 5.835 3.901 175 2HB SER 37 1HB SER 37 -0.093 5.020 2.403 176 HG SER 37 HG SER 37 -1.141 7.117 2.165 177 H THR 38 H THR 38 -0.482 2.015 3.039 178 HA THR 38 HA THR 38 0.437 1.884 5.815 179 HB THR 38 HB THR 38 -1.660 0.509 5.561 180 HG1 THR 38 1HG THR 38 -0.167 -1.504 6.272 181 1HG2 THR 38 1HG2 THR 38 0.149 -1.208 3.849 182 2HG2 THR 38 2HG2 THR 38 -1.269 -0.318 3.292 183 3HG2 THR 38 3HG2 THR 38 -1.457 -1.657 4.425 184 H TRP 39 H TRP 39 2.133 0.267 6.158 185 HA TRP 39 HA TRP 39 3.930 0.120 3.829 186 1HB TRP 39 2HB TRP 39 4.442 -0.014 6.808 187 2HB TRP 39 1HB TRP 39 5.677 -0.331 5.594 188 HD1 TRP 39 HD TRP 39 4.008 2.480 7.437 189 HE1 TRP 39 1HE TRP 39 5.007 4.726 6.652 190 HE3 TRP 39 3HE TRP 39 6.607 0.820 3.371 191 HZ2 TRP 39 2HZ TRP 39 6.679 5.657 4.569 192 HZ3 TRP 39 3HZ TRP 39 7.875 2.442 2.034 193 HH2 TRP 39 HH TRP 39 7.917 4.809 2.625 194 H GLU 40 H GLU 40 5.194 -1.828 3.534 195 HA GLU 40 HA GLU 40 5.478 -4.069 3.295 196 1HB GLU 40 2HB GLU 40 5.734 -4.034 5.751 197 2HB GLU 40 1HB GLU 40 3.999 -4.252 5.927 198 1HG GLU 40 2HG GLU 40 4.145 -6.423 4.842 199 2HG GLU 40 1HG GLU 40 5.879 -6.203 4.613 200 H LYS 41 H LYS 41 4.469 -5.638 2.158 201 HA LYS 41 HA LYS 41 1.831 -5.185 1.256 202 1HB LYS 41 2HB LYS 41 3.615 -6.308 -0.076 203 2HB LYS 41 1HB LYS 41 3.467 -7.709 0.976 204 1HG LYS 41 2HG LYS 41 1.177 -8.045 0.264 205 2HG LYS 41 1HG LYS 41 1.252 -6.588 -0.730 206 1HD LYS 41 2HD LYS 41 1.554 -8.481 -2.162 207 2HD LYS 41 1HD LYS 41 3.105 -7.654 -2.020 208 1HE LYS 41 2HE LYS 41 3.820 -9.287 -0.344 209 2HE LYS 41 1HE LYS 41 2.268 -10.112 -0.483 210 1HZ LYS 41 1HZ LYS 41 2.776 -10.566 -2.812 211 2HZ LYS 41 2HZ LYS 41 3.948 -11.228 -1.788 212 3HZ LYS 41 3HZ LYS 41 4.281 -9.808 -2.646 213 HA PRO 42 HA PRO 42 -0.310 -7.358 4.525 214 1HB PRO 42 2HB PRO 42 -2.810 -7.147 3.560 215 2HB PRO 42 1HB PRO 42 -1.945 -5.747 4.207 216 1HG PRO 42 2HG PRO 42 -2.350 -6.574 1.358 217 2HG PRO 42 1HG PRO 42 -2.477 -4.960 2.082 218 1HD PRO 42 2HD PRO 42 -0.275 -5.831 0.722 219 2HD PRO 42 1HD PRO 42 -0.209 -4.617 2.014 220 HA PRO 5 HA PRO 5 -1.445 7.973 -7.417 221 1HB PRO 5 2HB PRO 5 0.584 9.603 -6.173 222 2HB PRO 5 1HB PRO 5 0.733 8.545 -7.577 223 1HG PRO 5 2HG PRO 5 0.919 11.277 -7.694 224 2HG PRO 5 1HG PRO 5 0.428 10.255 -9.055 225 1HD PRO 5 2HD PRO 5 -1.266 11.857 -7.179 226 2HD PRO 5 1HD PRO 5 -1.435 11.622 -8.933 227 HA PRO 6 HA PRO 6 -2.880 8.142 -3.204 228 1HB PRO 6 2HB PRO 6 -1.363 5.726 -2.627 229 2HB PRO 6 1HB PRO 6 -3.109 5.931 -2.781 230 1HG PRO 6 2HG PRO 6 -1.645 4.542 -4.577 231 2HG PRO 6 1HG PRO 6 -3.106 5.442 -5.022 232 1HD PRO 6 2HD PRO 6 -0.227 6.248 -5.330 233 2HD PRO 6 1HD PRO 6 -1.570 6.409 -6.486 234 HA PRO 7 HA PRO 7 0.490 9.854 -0.900 235 1HB PRO 7 2HB PRO 7 -0.952 9.543 1.582 236 2HB PRO 7 1HB PRO 7 -0.718 11.006 0.625 237 1HG PRO 7 2HG PRO 7 -3.137 9.764 0.952 238 2HG PRO 7 1HG PRO 7 -2.724 10.780 -0.440 239 1HD PRO 7 2HD PRO 7 -2.751 7.791 -0.210 240 2HD PRO 7 1HD PRO 7 -3.269 8.830 -1.560 241 H LEU 8 H LEU 8 2.183 9.286 0.439 242 HA LEU 8 HA LEU 8 2.522 6.471 0.929 243 1HB LEU 8 2HB LEU 8 4.363 7.870 0.126 244 2HB LEU 8 1HB LEU 8 4.267 8.859 1.574 245 HG LEU 8 HG LEU 8 4.812 6.666 2.837 246 1HD1 LEU 8 1HD1 LEU 8 5.857 4.948 1.623 247 2HD1 LEU 8 2HD1 LEU 8 5.948 5.924 0.160 248 3HD1 LEU 8 3HD1 LEU 8 4.390 5.325 0.726 249 1HD2 LEU 8 1HD2 LEU 8 7.188 7.054 2.565 250 2HD2 LEU 8 2HD2 LEU 8 6.331 8.595 2.594 251 3HD2 LEU 8 3HD2 LEU 8 6.902 7.932 1.063 252 HA PRO 9 HA PRO 9 1.221 6.568 5.192 253 1HB PRO 9 2HB PRO 9 2.761 4.201 5.791 254 2HB PRO 9 1HB PRO 9 1.020 4.344 5.551 255 1HG PRO 9 2HG PRO 9 2.699 3.030 3.831 256 2HG PRO 9 1HG PRO 9 1.149 3.743 3.354 257 1HD PRO 9 2HD PRO 9 3.918 4.807 2.993 258 2HD PRO 9 1HD PRO 9 2.529 4.874 1.890 259 HA PRO 10 HA PRO 10 4.725 8.199 7.390 260 1HB PRO 10 2HB PRO 10 3.612 8.648 9.782 261 2HB PRO 10 1HB PRO 10 3.118 9.567 8.355 262 1HG PRO 10 2HG PRO 10 1.759 7.265 9.693 263 2HG PRO 10 1HG PRO 10 1.051 8.732 8.996 264 1HD PRO 10 2HD PRO 10 1.160 6.268 7.734 265 2HD PRO 10 1HD PRO 10 0.962 7.825 6.907 Start of MODEL 12 1 H SER 15 H SER 15 -7.943 -8.074 0.851 2 HA SER 15 HA SER 15 -7.285 -7.422 -1.225 3 1HB SER 15 2HB SER 15 -9.138 -8.999 -1.842 4 2HB SER 15 1HB SER 15 -10.219 -7.608 -1.940 5 HG SER 15 HG SER 15 -7.890 -7.313 -3.362 6 H MET 16 H MET 16 -8.203 -5.835 -3.163 7 HA MET 16 HA MET 16 -8.594 -3.703 -3.824 8 1HB MET 16 2HB MET 16 -10.136 -3.843 -1.304 9 2HB MET 16 1HB MET 16 -9.730 -2.231 -1.869 10 1HG MET 16 2HG MET 16 -11.920 -2.951 -2.657 11 2HG MET 16 1HG MET 16 -10.804 -2.671 -3.992 12 1HE MET 16 1HE MET 16 -12.328 -3.992 -5.693 13 2HE MET 16 2HE MET 16 -13.508 -4.214 -4.401 14 3HE MET 16 3HE MET 16 -12.992 -5.594 -5.370 15 H TRP 17 H TRP 17 -6.134 -4.012 -3.425 16 HA TRP 17 HA TRP 17 -5.230 -1.702 -1.836 17 1HB TRP 17 2HB TRP 17 -3.696 -4.295 -2.138 18 2HB TRP 17 1HB TRP 17 -3.210 -2.890 -1.199 19 HD1 TRP 17 HD TRP 17 -5.875 -5.679 -1.174 20 HE1 TRP 17 1HE TRP 17 -6.600 -6.074 1.261 21 HE3 TRP 17 3HE TRP 17 -3.253 -1.909 1.077 22 HZ2 TRP 17 2HZ TRP 17 -6.122 -4.942 3.801 23 HZ3 TRP 17 3HZ TRP 17 -3.441 -1.640 3.515 24 HH2 TRP 17 HH TRP 17 -4.846 -3.124 4.846 25 H THR 18 H THR 18 -3.586 -0.475 -2.759 26 HA THR 18 HA THR 18 -2.976 -1.123 -5.566 27 HB THR 18 HB THR 18 -2.454 1.263 -5.864 28 HG1 THR 18 1HG THR 18 -2.043 1.430 -3.424 29 1HG2 THR 18 1HG2 THR 18 -4.748 0.435 -6.259 30 2HG2 THR 18 2HG2 THR 18 -4.719 2.120 -5.739 31 3HG2 THR 18 3HG2 THR 18 -5.164 0.851 -4.596 32 H GLU 19 H GLU 19 -0.854 -1.042 -6.315 33 HA GLU 19 HA GLU 19 1.168 -1.205 -4.193 34 1HB GLU 19 2HB GLU 19 0.970 -3.221 -5.519 35 2HB GLU 19 1HB GLU 19 1.164 -2.306 -7.007 36 1HG GLU 19 2HG GLU 19 3.446 -1.708 -6.320 37 2HG GLU 19 1HG GLU 19 3.246 -2.686 -4.865 38 H HIS 20 H HIS 20 2.675 0.280 -4.005 39 HA HIS 20 HA HIS 20 3.558 1.808 -6.328 40 1HB HIS 20 2HB HIS 20 2.280 2.982 -3.875 41 2HB HIS 20 1HB HIS 20 3.474 3.900 -4.784 42 HD1 HIS 20 1HD HIS 20 2.835 4.257 -7.406 43 HD2 HIS 20 2HD HIS 20 -0.252 3.164 -4.848 44 HE1 HIS 20 1HE HIS 20 0.714 4.845 -8.623 45 HE2 HIS 20 2HE HIS 20 -1.141 4.204 -7.043 46 H LYS 21 H LYS 21 5.578 3.021 -5.869 47 HA LYS 21 HA LYS 21 7.147 1.598 -3.824 48 1HB LYS 21 2HB LYS 21 7.755 1.190 -6.217 49 2HB LYS 21 1HB LYS 21 8.184 2.890 -6.347 50 1HG LYS 21 2HG LYS 21 9.923 2.615 -4.689 51 2HG LYS 21 1HG LYS 21 9.455 0.931 -4.445 52 1HD LYS 21 2HD LYS 21 9.975 0.509 -6.845 53 2HD LYS 21 1HD LYS 21 10.589 2.161 -6.956 54 1HE LYS 21 2HE LYS 21 11.632 0.012 -5.113 55 2HE LYS 21 1HE LYS 21 12.392 0.533 -6.616 56 1HZ LYS 21 1HZ LYS 21 11.940 2.235 -4.224 57 2HZ LYS 21 2HZ LYS 21 12.666 2.739 -5.666 58 3HZ LYS 21 3HZ LYS 21 13.424 1.574 -4.702 59 H SER 22 H SER 22 7.261 2.885 -2.079 60 HA SER 22 HA SER 22 7.141 5.596 -1.866 61 1HB SER 22 2HB SER 22 7.188 4.097 0.075 62 2HB SER 22 1HB SER 22 8.882 3.740 -0.232 63 HG SER 22 HG SER 22 9.192 6.094 -0.001 64 HA PRO 23 HA PRO 23 10.636 7.304 -3.952 65 1HB PRO 23 2HB PRO 23 10.593 9.398 -1.855 66 2HB PRO 23 1HB PRO 23 10.436 9.557 -3.608 67 1HG PRO 23 2HG PRO 23 8.314 9.866 -2.035 68 2HG PRO 23 1HG PRO 23 8.174 9.012 -3.585 69 1HD PRO 23 2HD PRO 23 8.383 7.881 -0.813 70 2HD PRO 23 1HD PRO 23 7.305 7.396 -2.138 71 H ASP 24 H ASP 24 10.718 6.517 -0.588 72 HA ASP 24 HA ASP 24 13.539 7.060 -0.276 73 1HB ASP 24 2HB ASP 24 11.643 5.539 1.529 74 2HB ASP 24 1HB ASP 24 13.267 6.071 1.953 75 H GLY 25 H GLY 25 12.275 5.037 -2.241 76 1HA GLY 25 2HA GLY 25 13.137 3.155 -3.268 77 2HA GLY 25 1HA GLY 25 14.395 3.112 -2.039 78 H ARG 26 H ARG 26 10.944 3.143 -1.373 79 HA ARG 26 HA ARG 26 11.180 0.362 -0.407 80 1HB ARG 26 2HB ARG 26 9.146 1.979 0.936 81 2HB ARG 26 1HB ARG 26 10.345 0.891 1.618 82 1HG ARG 26 2HG ARG 26 11.237 3.541 0.605 83 2HG ARG 26 1HG ARG 26 10.370 3.462 2.135 84 1HD ARG 26 2HD ARG 26 12.850 3.367 2.360 85 2HD ARG 26 1HD ARG 26 12.003 1.996 3.074 86 HE ARG 26 HE ARG 26 12.616 1.045 0.656 87 1HH1 ARG 26 1HH1 ARG 26 14.540 2.762 2.998 88 2HH1 ARG 26 2HH1 ARG 26 16.023 1.998 2.530 89 1HH2 ARG 26 1HH2 ARG 26 14.563 0.032 0.035 90 2HH2 ARG 26 2HH2 ARG 26 16.036 0.447 0.847 91 H THR 27 H THR 27 9.031 -0.729 -0.178 92 HA THR 27 HA THR 27 7.268 0.055 -2.406 93 HB THR 27 HB THR 27 7.640 -2.702 -1.210 94 HG1 THR 27 1HG THR 27 8.756 -3.120 -3.170 95 1HG2 THR 27 1HG2 THR 27 5.409 -2.353 -2.157 96 2HG2 THR 27 2HG2 THR 27 6.350 -3.467 -3.149 97 3HG2 THR 27 3HG2 THR 27 6.130 -1.794 -3.666 98 H TYR 28 H TYR 28 5.565 1.133 -1.584 99 HA TYR 28 HA TYR 28 4.339 0.084 0.880 100 1HB TYR 28 2HB TYR 28 3.705 2.237 1.500 101 2HB TYR 28 1HB TYR 28 5.292 2.491 0.783 102 HD1 TYR 28 1HD TYR 28 1.706 3.085 0.448 103 HD2 TYR 28 2HD TYR 28 5.509 3.612 -1.388 104 HE1 TYR 28 1HE TYR 28 0.737 4.765 -1.062 105 HE2 TYR 28 2HE TYR 28 4.547 5.295 -2.904 106 HH TYR 28 HH TYR 28 1.503 6.688 -2.417 107 H TYR 29 H TYR 29 1.960 0.379 1.045 108 HA TYR 29 HA TYR 29 0.650 0.156 -1.582 109 1HB TYR 29 2HB TYR 29 0.181 -1.596 0.838 110 2HB TYR 29 1HB TYR 29 -0.824 -1.604 -0.608 111 HD1 TYR 29 1HD TYR 29 -0.173 -2.815 -2.541 112 HD2 TYR 29 2HD TYR 29 2.575 -2.317 0.670 113 HE1 TYR 29 1HE TYR 29 1.327 -4.465 -3.577 114 HE2 TYR 29 2HE TYR 29 4.082 -3.965 -0.359 115 HH TYR 29 HH TYR 29 3.981 -5.824 -1.932 116 H TYR 30 H TYR 30 -1.556 0.772 -1.657 117 HA TYR 30 HA TYR 30 -2.455 2.386 0.643 118 1HB TYR 30 2HB TYR 30 -1.737 3.951 -1.014 119 2HB TYR 30 1HB TYR 30 -2.543 3.065 -2.298 120 HD1 TYR 30 1HD TYR 30 -5.037 3.120 -2.452 121 HD2 TYR 30 2HD TYR 30 -2.894 5.583 0.278 122 HE1 TYR 30 1HE TYR 30 -7.018 4.556 -2.200 123 HE2 TYR 30 2HE TYR 30 -4.870 7.019 0.540 124 HH TYR 30 HH TYR 30 -6.909 7.600 -0.752 125 H ASN 31 H ASN 31 -4.223 1.510 1.488 126 HA ASN 31 HA ASN 31 -5.867 -0.340 0.059 127 1HB ASN 31 2HB ASN 31 -5.446 -0.373 2.552 128 2HB ASN 31 1HB ASN 31 -6.507 1.026 2.681 129 1HD2 ASN 31 1HD2 ASN 31 -6.773 -1.659 3.796 130 2HD2 ASN 31 2HD2 ASN 31 -8.284 -2.266 3.222 131 H THR 32 H THR 32 -7.603 0.061 -1.172 132 HA THR 32 HA THR 32 -8.458 2.815 -1.494 133 HB THR 32 HB THR 32 -8.154 1.633 -3.538 134 HG1 THR 32 1HG THR 32 -9.868 2.772 -4.065 135 1HG2 THR 32 1HG2 THR 32 -9.541 -0.379 -4.080 136 2HG2 THR 32 2HG2 THR 32 -10.023 -0.433 -2.383 137 3HG2 THR 32 3HG2 THR 32 -8.330 -0.648 -2.827 138 H GLU 33 H GLU 33 -9.752 -0.193 -0.205 139 HA GLU 33 HA GLU 33 -12.441 0.694 0.019 140 1HB GLU 33 2HB GLU 33 -10.878 -1.511 1.340 141 2HB GLU 33 1HB GLU 33 -12.542 -1.172 1.796 142 1HG GLU 33 2HG GLU 33 -11.621 -1.837 -0.986 143 2HG GLU 33 1HG GLU 33 -12.337 -2.984 0.145 144 H THR 34 H THR 34 -9.988 0.221 2.565 145 HA THR 34 HA THR 34 -11.445 1.758 4.477 146 HB THR 34 HB THR 34 -8.524 0.966 4.536 147 HG1 THR 34 1HG THR 34 -10.385 -0.427 6.049 148 1HG2 THR 34 1HG2 THR 34 -10.416 1.745 6.759 149 2HG2 THR 34 2HG2 THR 34 -9.079 2.719 6.149 150 3HG2 THR 34 3HG2 THR 34 -8.754 1.192 6.970 151 H LYS 35 H LYS 35 -9.271 2.493 1.944 152 HA LYS 35 HA LYS 35 -8.386 4.429 1.151 153 1HB LYS 35 2HB LYS 35 -10.284 5.804 3.061 154 2HB LYS 35 1HB LYS 35 -9.525 6.511 1.642 155 1HG LYS 35 2HG LYS 35 -10.796 5.078 0.185 156 2HG LYS 35 1HG LYS 35 -11.483 4.226 1.571 157 1HD LYS 35 2HD LYS 35 -12.512 6.352 2.315 158 2HD LYS 35 1HD LYS 35 -11.896 7.128 0.854 159 1HE LYS 35 2HE LYS 35 -14.243 6.475 0.610 160 2HE LYS 35 1HE LYS 35 -13.204 5.616 -0.526 161 1HZ LYS 35 1HZ LYS 35 -13.257 3.690 0.915 162 2HZ LYS 35 2HZ LYS 35 -14.833 4.149 0.507 163 3HZ LYS 35 3HZ LYS 35 -14.218 4.513 2.039 164 H GLN 36 H GLN 36 -6.487 3.602 2.395 165 HA GLN 36 HA GLN 36 -5.416 5.760 3.967 166 1HB GLN 36 2HB GLN 36 -5.281 4.808 6.038 167 2HB GLN 36 1HB GLN 36 -6.778 4.075 5.491 168 1HG GLN 36 2HG GLN 36 -5.816 2.175 6.171 169 2HG GLN 36 1HG GLN 36 -4.987 2.254 4.622 170 1HE2 GLN 36 1HE2 GLN 36 -4.297 4.487 7.156 171 2HE2 GLN 36 2HE2 GLN 36 -2.728 3.884 7.552 172 H SER 37 H SER 37 -3.126 5.332 4.603 173 HA SER 37 HA SER 37 -1.826 3.752 2.492 174 1HB SER 37 2HB SER 37 -0.546 5.895 4.192 175 2HB SER 37 1HB SER 37 0.030 5.236 2.660 176 HG SER 37 HG SER 37 -1.577 6.301 1.595 177 H THR 38 H THR 38 -0.565 2.049 2.993 178 HA THR 38 HA THR 38 0.230 1.679 5.802 179 HB THR 38 HB THR 38 -1.749 0.286 5.337 180 HG1 THR 38 1HG THR 38 -0.409 -1.827 5.685 181 1HG2 THR 38 1HG2 THR 38 -1.523 -1.632 3.788 182 2HG2 THR 38 2HG2 THR 38 0.018 -0.976 3.238 183 3HG2 THR 38 3HG2 THR 38 -1.473 -0.076 2.960 184 H TRP 39 H TRP 39 2.018 0.240 6.143 185 HA TRP 39 HA TRP 39 3.929 0.246 3.897 186 1HB TRP 39 2HB TRP 39 4.284 0.210 6.893 187 2HB TRP 39 1HB TRP 39 5.597 -0.201 5.798 188 HD1 TRP 39 HD TRP 39 3.948 2.719 7.416 189 HE1 TRP 39 1HE TRP 39 5.000 4.908 6.548 190 HE3 TRP 39 3HE TRP 39 6.595 0.829 3.479 191 HZ2 TRP 39 2HZ TRP 39 6.725 5.715 4.460 192 HZ3 TRP 39 3HZ TRP 39 7.918 2.371 2.096 193 HH2 TRP 39 HH TRP 39 7.985 4.760 2.580 194 H GLU 40 H GLU 40 5.184 -1.575 3.457 195 HA GLU 40 HA GLU 40 5.599 -3.778 3.128 196 1HB GLU 40 2HB GLU 40 6.064 -3.770 5.550 197 2HB GLU 40 1HB GLU 40 4.370 -4.114 5.871 198 1HG GLU 40 2HG GLU 40 4.572 -6.252 4.729 199 2HG GLU 40 1HG GLU 40 6.261 -5.906 4.362 200 H LYS 41 H LYS 41 4.631 -5.639 2.354 201 HA LYS 41 HA LYS 41 2.187 -5.469 1.143 202 1HB LYS 41 2HB LYS 41 3.615 -7.953 2.102 203 2HB LYS 41 1HB LYS 41 2.229 -7.976 1.021 204 1HG LYS 41 2HG LYS 41 3.981 -8.142 -0.452 205 2HG LYS 41 1HG LYS 41 3.680 -6.404 -0.450 206 1HD LYS 41 2HD LYS 41 6.056 -6.805 -0.311 207 2HD LYS 41 1HD LYS 41 5.489 -6.132 1.219 208 1HE LYS 41 2HE LYS 41 7.066 -7.977 1.561 209 2HE LYS 41 1HE LYS 41 5.471 -8.350 2.212 210 1HZ LYS 41 1HZ LYS 41 5.013 -9.643 0.212 211 2HZ LYS 41 2HZ LYS 41 6.375 -10.234 1.020 212 3HZ LYS 41 3HZ LYS 41 6.561 -9.306 -0.381 213 HA PRO 42 HA PRO 42 -0.748 -6.054 4.424 214 1HB PRO 42 2HB PRO 42 -2.979 -6.426 2.993 215 2HB PRO 42 1HB PRO 42 -2.147 -4.867 3.009 216 1HG PRO 42 2HG PRO 42 -2.079 -7.027 0.940 217 2HG PRO 42 1HG PRO 42 -2.184 -5.271 0.722 218 1HD PRO 42 2HD PRO 42 0.141 -6.722 0.493 219 2HD PRO 42 1HD PRO 42 0.080 -4.996 0.900 220 HA PRO 5 HA PRO 5 -1.640 8.350 -7.365 221 1HB PRO 5 2HB PRO 5 0.518 9.798 -6.098 222 2HB PRO 5 1HB PRO 5 0.575 8.772 -7.531 223 1HG PRO 5 2HG PRO 5 0.951 11.474 -7.596 224 2HG PRO 5 1HG PRO 5 0.317 10.539 -8.961 225 1HD PRO 5 2HD PRO 5 -1.162 12.185 -6.941 226 2HD PRO 5 1HD PRO 5 -1.410 12.065 -8.697 227 HA PRO 6 HA PRO 6 -2.980 8.369 -3.129 228 1HB PRO 6 2HB PRO 6 -1.515 5.892 -2.675 229 2HB PRO 6 1HB PRO 6 -3.257 6.145 -2.790 230 1HG PRO 6 2HG PRO 6 -1.852 4.801 -4.672 231 2HG PRO 6 1HG PRO 6 -3.297 5.755 -5.056 232 1HD PRO 6 2HD PRO 6 -0.406 6.498 -5.372 233 2HD PRO 6 1HD PRO 6 -1.761 6.746 -6.498 234 HA PRO 7 HA PRO 7 0.472 9.911 -0.837 235 1HB PRO 7 2HB PRO 7 -0.580 10.037 1.624 236 2HB PRO 7 1HB PRO 7 -1.147 11.081 0.315 237 1HG PRO 7 2HG PRO 7 -2.377 8.595 1.425 238 2HG PRO 7 1HG PRO 7 -3.158 10.099 0.906 239 1HD PRO 7 2HD PRO 7 -3.005 7.796 -0.611 240 2HD PRO 7 1HD PRO 7 -3.251 9.427 -1.272 241 H LEU 8 H LEU 8 2.156 9.301 0.457 242 HA LEU 8 HA LEU 8 2.466 6.487 0.946 243 1HB LEU 8 2HB LEU 8 4.336 7.745 0.118 244 2HB LEU 8 1HB LEU 8 4.209 8.905 1.427 245 HG LEU 8 HG LEU 8 4.716 6.781 2.916 246 1HD1 LEU 8 1HD1 LEU 8 6.535 5.559 1.416 247 2HD1 LEU 8 2HD1 LEU 8 5.380 5.967 0.151 248 3HD1 LEU 8 3HD1 LEU 8 4.873 4.994 1.532 249 1HD2 LEU 8 1HD2 LEU 8 6.815 8.210 1.286 250 2HD2 LEU 8 2HD2 LEU 8 7.086 7.346 2.800 251 3HD2 LEU 8 3HD2 LEU 8 6.089 8.800 2.780 252 HA PRO 9 HA PRO 9 1.224 6.623 5.224 253 1HB PRO 9 2HB PRO 9 2.719 4.240 5.831 254 2HB PRO 9 1HB PRO 9 0.984 4.403 5.573 255 1HG PRO 9 2HG PRO 9 2.687 3.069 3.878 256 2HG PRO 9 1HG PRO 9 1.128 3.758 3.394 257 1HD PRO 9 2HD PRO 9 3.885 4.832 2.998 258 2HD PRO 9 1HD PRO 9 2.480 4.896 1.915 259 HA PRO 10 HA PRO 10 4.688 8.331 7.416 260 1HB PRO 10 2HB PRO 10 3.285 7.988 9.938 261 2HB PRO 10 1HB PRO 10 3.605 9.474 9.042 262 1HG PRO 10 2HG PRO 10 1.115 8.408 9.332 263 2HG PRO 10 1HG PRO 10 1.600 9.394 7.941 264 1HD PRO 10 2HD PRO 10 1.367 6.416 8.164 265 2HD PRO 10 1HD PRO 10 0.908 7.487 6.823 Start of MODEL 13 1 H SER 15 H SER 15 -9.756 -7.015 0.963 2 HA SER 15 HA SER 15 -7.391 -7.286 -0.755 3 1HB SER 15 2HB SER 15 -10.268 -7.631 -1.634 4 2HB SER 15 1HB SER 15 -8.900 -7.486 -2.736 5 HG SER 15 HG SER 15 -9.689 -9.613 -1.153 6 H MET 16 H MET 16 -8.398 -5.807 -2.903 7 HA MET 16 HA MET 16 -8.692 -3.693 -3.661 8 1HB MET 16 2HB MET 16 -10.136 -3.553 -1.045 9 2HB MET 16 1HB MET 16 -9.846 -2.073 -1.941 10 1HG MET 16 2HG MET 16 -12.046 -3.021 -2.412 11 2HG MET 16 1HG MET 16 -11.033 -2.953 -3.853 12 1HE MET 16 1HE MET 16 -12.384 -4.722 -5.285 13 2HE MET 16 2HE MET 16 -13.574 -4.588 -3.991 14 3HE MET 16 3HE MET 16 -13.077 -6.178 -4.568 15 H TRP 17 H TRP 17 -6.276 -3.882 -3.422 16 HA TRP 17 HA TRP 17 -5.299 -1.642 -1.778 17 1HB TRP 17 2HB TRP 17 -3.764 -4.205 -2.263 18 2HB TRP 17 1HB TRP 17 -3.254 -2.841 -1.275 19 HD1 TRP 17 HD TRP 17 -5.818 -5.713 -1.275 20 HE1 TRP 17 1HE TRP 17 -6.481 -6.199 1.164 21 HE3 TRP 17 3HE TRP 17 -3.324 -1.891 1.024 22 HZ2 TRP 17 2HZ TRP 17 -6.015 -5.111 3.717 23 HZ3 TRP 17 3HZ TRP 17 -3.484 -1.688 3.472 24 HH2 TRP 17 HH TRP 17 -4.802 -3.267 4.788 25 H THR 18 H THR 18 -3.433 -0.561 -2.630 26 HA THR 18 HA THR 18 -3.015 -1.018 -5.514 27 HB THR 18 HB THR 18 -2.482 1.385 -5.719 28 HG1 THR 18 1HG THR 18 -2.444 2.663 -4.005 29 1HG2 THR 18 1HG2 THR 18 -4.769 0.577 -6.156 30 2HG2 THR 18 2HG2 THR 18 -4.757 2.227 -5.535 31 3HG2 THR 18 3HG2 THR 18 -5.188 0.887 -4.471 32 H GLU 19 H GLU 19 -0.913 -0.970 -6.298 33 HA GLU 19 HA GLU 19 1.158 -1.173 -4.226 34 1HB GLU 19 2HB GLU 19 0.832 -3.161 -5.628 35 2HB GLU 19 1HB GLU 19 1.157 -2.203 -7.067 36 1HG GLU 19 2HG GLU 19 3.427 -1.788 -6.291 37 2HG GLU 19 1HG GLU 19 3.106 -2.727 -4.833 38 H HIS 20 H HIS 20 2.699 0.287 -4.069 39 HA HIS 20 HA HIS 20 3.575 1.799 -6.395 40 1HB HIS 20 2HB HIS 20 2.378 3.061 -3.933 41 2HB HIS 20 1HB HIS 20 3.453 3.940 -5.015 42 HD1 HIS 20 1HD HIS 20 2.558 4.395 -7.447 43 HD2 HIS 20 2HD HIS 20 -0.226 2.783 -4.816 44 HE1 HIS 20 1HE HIS 20 0.322 4.736 -8.544 45 HE2 HIS 20 2HE HIS 20 -1.343 3.708 -6.957 46 H LYS 21 H LYS 21 5.532 3.177 -5.809 47 HA LYS 21 HA LYS 21 7.142 1.694 -3.836 48 1HB LYS 21 2HB LYS 21 7.884 1.301 -6.116 49 2HB LYS 21 1HB LYS 21 8.005 3.030 -6.403 50 1HG LYS 21 2HG LYS 21 9.752 3.135 -4.629 51 2HG LYS 21 1HG LYS 21 9.695 1.374 -4.545 52 1HD LYS 21 2HD LYS 21 11.449 1.712 -6.003 53 2HD LYS 21 1HD LYS 21 10.098 1.519 -7.119 54 1HE LYS 21 2HE LYS 21 11.233 4.147 -6.168 55 2HE LYS 21 1HE LYS 21 11.542 3.407 -7.736 56 1HZ LYS 21 1HZ LYS 21 9.144 3.549 -8.190 57 2HZ LYS 21 2HZ LYS 21 9.848 5.068 -7.952 58 3HZ LYS 21 3HZ LYS 21 8.920 4.364 -6.724 59 H SER 22 H SER 22 7.295 2.888 -2.038 60 HA SER 22 HA SER 22 7.092 5.591 -1.703 61 1HB SER 22 2HB SER 22 7.195 3.982 0.160 62 2HB SER 22 1HB SER 22 8.903 3.720 -0.162 63 HG SER 22 HG SER 22 7.803 5.596 1.341 64 HA PRO 23 HA PRO 23 10.528 7.449 -3.758 65 1HB PRO 23 2HB PRO 23 10.465 9.455 -1.575 66 2HB PRO 23 1HB PRO 23 10.292 9.682 -3.319 67 1HG PRO 23 2HG PRO 23 8.178 9.887 -1.719 68 2HG PRO 23 1HG PRO 23 8.040 9.095 -3.302 69 1HD PRO 23 2HD PRO 23 8.288 7.857 -0.581 70 2HD PRO 23 1HD PRO 23 7.214 7.404 -1.920 71 H ASP 24 H ASP 24 10.658 6.566 -0.415 72 HA ASP 24 HA ASP 24 13.464 7.145 -0.102 73 1HB ASP 24 2HB ASP 24 11.558 5.548 1.624 74 2HB ASP 24 1HB ASP 24 13.208 5.972 2.072 75 H GLY 25 H GLY 25 12.095 5.084 -2.059 76 1HA GLY 25 2HA GLY 25 13.058 3.313 -3.215 77 2HA GLY 25 1HA GLY 25 14.322 3.240 -1.995 78 H ARG 26 H ARG 26 10.867 3.151 -1.329 79 HA ARG 26 HA ARG 26 11.180 0.337 -0.492 80 1HB ARG 26 2HB ARG 26 9.212 2.144 0.855 81 2HB ARG 26 1HB ARG 26 9.998 0.698 1.470 82 1HG ARG 26 2HG ARG 26 11.343 3.351 1.031 83 2HG ARG 26 1HG ARG 26 10.767 2.741 2.581 84 1HD ARG 26 2HD ARG 26 12.305 0.857 2.429 85 2HD ARG 26 1HD ARG 26 12.861 1.421 0.856 86 HE ARG 26 HE ARG 26 13.299 3.527 2.542 87 1HH1 ARG 26 1HH1 ARG 26 14.252 0.176 2.477 88 2HH1 ARG 26 2HH1 ARG 26 15.755 0.454 3.290 89 1HH2 ARG 26 1HH2 ARG 26 15.278 3.901 3.616 90 2HH2 ARG 26 2HH2 ARG 26 16.337 2.570 3.939 91 H THR 27 H THR 27 9.072 -0.826 -0.325 92 HA THR 27 HA THR 27 7.297 -0.026 -2.538 93 HB THR 27 HB THR 27 7.676 -2.794 -1.367 94 HG1 THR 27 1HG THR 27 9.454 -2.662 -2.537 95 1HG2 THR 27 1HG2 THR 27 6.432 -3.551 -3.325 96 2HG2 THR 27 2HG2 THR 27 6.253 -1.884 -3.873 97 3HG2 THR 27 3HG2 THR 27 5.468 -2.412 -2.385 98 H TYR 28 H TYR 28 5.616 1.055 -1.667 99 HA TYR 28 HA TYR 28 4.413 -0.034 0.790 100 1HB TYR 28 2HB TYR 28 3.779 2.111 1.434 101 2HB TYR 28 1HB TYR 28 5.356 2.378 0.699 102 HD1 TYR 28 1HD TYR 28 1.803 3.085 0.516 103 HD2 TYR 28 2HD TYR 28 5.497 3.388 -1.575 104 HE1 TYR 28 1HE TYR 28 0.814 4.773 -0.971 105 HE2 TYR 28 2HE TYR 28 4.517 5.079 -3.068 106 HH TYR 28 HH TYR 28 1.552 6.612 -2.430 107 H TYR 29 H TYR 29 2.043 0.254 0.994 108 HA TYR 29 HA TYR 29 0.674 0.099 -1.604 109 1HB TYR 29 2HB TYR 29 0.297 -1.785 0.732 110 2HB TYR 29 1HB TYR 29 -0.734 -1.743 -0.695 111 HD1 TYR 29 1HD TYR 29 2.734 -2.386 0.452 112 HD2 TYR 29 2HD TYR 29 -0.119 -2.894 -2.663 113 HE1 TYR 29 1HE TYR 29 4.260 -3.943 -0.683 114 HE2 TYR 29 2HE TYR 29 1.399 -4.455 -3.806 115 HH TYR 29 HH TYR 29 3.799 -4.962 -3.889 116 H TYR 30 H TYR 30 -1.368 0.955 -1.688 117 HA TYR 30 HA TYR 30 -2.273 2.353 0.747 118 1HB TYR 30 2HB TYR 30 -1.596 3.965 -0.894 119 2HB TYR 30 1HB TYR 30 -2.491 3.140 -2.161 120 HD1 TYR 30 1HD TYR 30 -4.978 3.244 -2.178 121 HD2 TYR 30 2HD TYR 30 -2.654 5.564 0.529 122 HE1 TYR 30 1HE TYR 30 -6.914 4.707 -1.778 123 HE2 TYR 30 2HE TYR 30 -4.584 7.027 0.942 124 HH TYR 30 HH TYR 30 -7.742 6.244 -0.081 125 H ASN 31 H ASN 31 -4.074 1.569 1.598 126 HA ASN 31 HA ASN 31 -5.720 -0.314 0.218 127 1HB ASN 31 2HB ASN 31 -5.309 -0.361 2.683 128 2HB ASN 31 1HB ASN 31 -6.270 1.105 2.834 129 1HD2 ASN 31 1HD2 ASN 31 -6.325 -2.298 2.134 130 2HD2 ASN 31 2HD2 ASN 31 -8.030 -2.511 2.308 131 H THR 32 H THR 32 -7.444 0.067 -1.027 132 HA THR 32 HA THR 32 -8.347 2.823 -1.311 133 HB THR 32 HB THR 32 -7.899 1.741 -3.386 134 HG1 THR 32 1HG THR 32 -9.762 3.060 -3.402 135 1HG2 THR 32 1HG2 THR 32 -9.137 -0.284 -4.102 136 2HG2 THR 32 2HG2 THR 32 -9.802 -0.418 -2.474 137 3HG2 THR 32 3HG2 THR 32 -8.065 -0.581 -2.735 138 H GLU 33 H GLU 33 -9.288 0.119 0.449 139 HA GLU 33 HA GLU 33 -12.125 0.440 0.277 140 1HB GLU 33 2HB GLU 33 -10.792 -1.635 1.048 141 2HB GLU 33 1HB GLU 33 -10.680 -0.817 2.598 142 1HG GLU 33 2HG GLU 33 -13.263 -1.471 1.201 143 2HG GLU 33 1HG GLU 33 -12.522 -2.463 2.456 144 H THR 34 H THR 34 -9.937 0.982 3.040 145 HA THR 34 HA THR 34 -11.798 2.819 4.252 146 HB THR 34 HB THR 34 -8.976 2.089 5.070 147 HG1 THR 34 1HG THR 34 -11.225 0.684 5.176 148 1HG2 THR 34 1HG2 THR 34 -9.647 4.212 6.045 149 2HG2 THR 34 2HG2 THR 34 -9.633 2.959 7.282 150 3HG2 THR 34 3HG2 THR 34 -11.164 3.503 6.600 151 H LYS 35 H LYS 35 -9.187 2.964 2.079 152 HA LYS 35 HA LYS 35 -8.289 4.666 0.876 153 1HB LYS 35 2HB LYS 35 -10.088 6.521 2.447 154 2HB LYS 35 1HB LYS 35 -9.234 6.901 0.957 155 1HG LYS 35 2HG LYS 35 -10.584 5.297 -0.259 156 2HG LYS 35 1HG LYS 35 -11.410 4.838 1.233 157 1HD LYS 35 2HD LYS 35 -12.226 7.163 1.452 158 2HD LYS 35 1HD LYS 35 -11.467 7.549 -0.095 159 1HE LYS 35 2HE LYS 35 -12.876 5.907 -1.211 160 2HE LYS 35 1HE LYS 35 -13.611 5.470 0.331 161 1HZ LYS 35 1HZ LYS 35 -14.469 7.728 0.511 162 2HZ LYS 35 2HZ LYS 35 -15.019 6.984 -0.904 163 3HZ LYS 35 3HZ LYS 35 -13.778 8.131 -0.981 164 H GLN 36 H GLN 36 -6.606 3.811 2.446 165 HA GLN 36 HA GLN 36 -5.310 6.126 3.654 166 1HB GLN 36 2HB GLN 36 -4.760 4.766 5.692 167 2HB GLN 36 1HB GLN 36 -6.455 5.215 5.549 168 1HG GLN 36 2HG GLN 36 -6.909 2.972 4.590 169 2HG GLN 36 1HG GLN 36 -5.231 2.539 4.921 170 1HE2 GLN 36 1HE2 GLN 36 -5.204 4.106 7.412 171 2HE2 GLN 36 2HE2 GLN 36 -6.091 3.173 8.563 172 H SER 37 H SER 37 -3.024 5.597 4.259 173 HA SER 37 HA SER 37 -1.912 3.731 2.286 174 1HB SER 37 2HB SER 37 0.080 5.372 3.491 175 2HB SER 37 1HB SER 37 -0.436 5.327 1.813 176 HG SER 37 HG SER 37 -1.086 7.284 2.272 177 H THR 38 H THR 38 -0.421 2.176 2.858 178 HA THR 38 HA THR 38 0.264 1.899 5.684 179 HB THR 38 HB THR 38 -1.853 0.643 5.326 180 HG1 THR 38 1HG THR 38 0.004 -0.052 6.759 181 1HG2 THR 38 1HG2 THR 38 -1.568 -0.013 3.010 182 2HG2 THR 38 2HG2 THR 38 -1.746 -1.453 4.011 183 3HG2 THR 38 3HG2 THR 38 -0.152 -0.980 3.426 184 H TRP 39 H TRP 39 1.922 0.291 6.091 185 HA TRP 39 HA TRP 39 3.775 0.008 3.815 186 1HB TRP 39 2HB TRP 39 4.234 -0.047 6.808 187 2HB TRP 39 1HB TRP 39 5.474 -0.429 5.622 188 HD1 TRP 39 HD TRP 39 3.888 2.466 7.391 189 HE1 TRP 39 1HE TRP 39 4.969 4.663 6.577 190 HE3 TRP 39 3HE TRP 39 6.461 0.647 3.376 191 HZ2 TRP 39 2HZ TRP 39 6.691 5.500 4.494 192 HZ3 TRP 39 3HZ TRP 39 7.798 2.201 2.026 193 HH2 TRP 39 HH TRP 39 7.916 4.576 2.577 194 H GLU 40 H GLU 40 4.315 -1.968 3.075 195 HA GLU 40 HA GLU 40 4.427 -4.223 2.816 196 1HB GLU 40 2HB GLU 40 5.633 -4.166 4.957 197 2HB GLU 40 1HB GLU 40 4.107 -4.283 5.823 198 1HG GLU 40 2HG GLU 40 3.715 -6.484 4.841 199 2HG GLU 40 1HG GLU 40 5.242 -6.366 3.969 200 H LYS 41 H LYS 41 3.030 -5.767 2.204 201 HA LYS 41 HA LYS 41 0.250 -5.287 2.397 202 1HB LYS 41 2HB LYS 41 1.778 -7.717 1.451 203 2HB LYS 41 1HB LYS 41 0.041 -7.516 1.275 204 1HG LYS 41 2HG LYS 41 0.442 -5.492 -0.076 205 2HG LYS 41 1HG LYS 41 2.178 -5.790 0.046 206 1HD LYS 41 2HD LYS 41 1.417 -6.646 -2.060 207 2HD LYS 41 1HD LYS 41 1.801 -8.016 -1.015 208 1HE LYS 41 2HE LYS 41 -0.550 -8.326 -0.511 209 2HE LYS 41 1HE LYS 41 -0.967 -6.899 -1.458 210 1HZ LYS 41 1HZ LYS 41 -0.145 -8.015 -3.436 211 2HZ LYS 41 2HZ LYS 41 -1.355 -8.938 -2.698 212 3HZ LYS 41 3HZ LYS 41 0.268 -9.382 -2.528 213 HA PRO 42 HA PRO 42 -0.755 -7.558 6.072 214 1HB PRO 42 2HB PRO 42 -3.369 -7.927 5.745 215 2HB PRO 42 1HB PRO 42 -2.705 -6.293 5.880 216 1HG PRO 42 2HG PRO 42 -3.515 -7.807 3.426 217 2HG PRO 42 1HG PRO 42 -3.843 -6.120 3.859 218 1HD PRO 42 2HD PRO 42 -1.817 -6.914 2.180 219 2HD PRO 42 1HD PRO 42 -1.800 -5.407 3.118 220 HA PRO 5 HA PRO 5 -1.820 7.899 -7.290 221 1HB PRO 5 2HB PRO 5 0.196 9.728 -6.304 222 2HB PRO 5 1HB PRO 5 0.311 8.569 -7.630 223 1HG PRO 5 2HG PRO 5 0.325 11.279 -7.982 224 2HG PRO 5 1HG PRO 5 -0.233 10.129 -9.209 225 1HD PRO 5 2HD PRO 5 -1.831 11.803 -7.309 226 2HD PRO 5 1HD PRO 5 -2.147 11.418 -9.015 227 HA PRO 6 HA PRO 6 -2.936 8.159 -3.007 228 1HB PRO 6 2HB PRO 6 -1.349 5.802 -2.464 229 2HB PRO 6 1HB PRO 6 -3.101 5.955 -2.583 230 1HG PRO 6 2HG PRO 6 -1.602 4.589 -4.391 231 2HG PRO 6 1HG PRO 6 -3.135 5.377 -4.795 232 1HD PRO 6 2HD PRO 6 -0.334 6.350 -5.252 233 2HD PRO 6 1HD PRO 6 -1.739 6.410 -6.339 234 HA PRO 7 HA PRO 7 0.534 9.928 -0.877 235 1HB PRO 7 2HB PRO 7 -0.826 9.699 1.651 236 2HB PRO 7 1HB PRO 7 -0.645 11.131 0.635 237 1HG PRO 7 2HG PRO 7 -3.035 9.859 1.105 238 2HG PRO 7 1HG PRO 7 -2.699 10.866 -0.314 239 1HD PRO 7 2HD PRO 7 -2.683 7.882 -0.054 240 2HD PRO 7 1HD PRO 7 -3.259 8.901 -1.396 241 H LEU 8 H LEU 8 2.258 9.330 0.454 242 HA LEU 8 HA LEU 8 2.530 6.507 0.928 243 1HB LEU 8 2HB LEU 8 4.403 7.827 0.109 244 2HB LEU 8 1HB LEU 8 4.341 8.854 1.533 245 HG LEU 8 HG LEU 8 4.850 6.679 2.844 246 1HD1 LEU 8 1HD1 LEU 8 6.003 5.843 0.210 247 2HD1 LEU 8 2HD1 LEU 8 4.395 5.332 0.718 248 3HD1 LEU 8 3HD1 LEU 8 5.800 4.896 1.684 249 1HD2 LEU 8 1HD2 LEU 8 7.249 6.987 2.488 250 2HD2 LEU 8 2HD2 LEU 8 6.414 8.536 2.608 251 3HD2 LEU 8 3HD2 LEU 8 6.916 7.924 1.033 252 HA PRO 9 HA PRO 9 1.281 6.596 5.202 253 1HB PRO 9 2HB PRO 9 2.709 4.182 5.801 254 2HB PRO 9 1HB PRO 9 0.987 4.380 5.489 255 1HG PRO 9 2HG PRO 9 2.750 3.052 3.830 256 2HG PRO 9 1HG PRO 9 1.186 3.714 3.329 257 1HD PRO 9 2HD PRO 9 3.925 4.813 2.946 258 2HD PRO 9 1HD PRO 9 2.513 4.897 1.875 259 HA PRO 10 HA PRO 10 4.821 8.096 7.427 260 1HB PRO 10 2HB PRO 10 3.734 8.451 9.851 261 2HB PRO 10 1HB PRO 10 3.262 9.452 8.473 262 1HG PRO 10 2HG PRO 10 1.839 7.135 9.708 263 2HG PRO 10 1HG PRO 10 1.175 8.649 9.070 264 1HD PRO 10 2HD PRO 10 1.208 6.237 7.711 265 2HD PRO 10 1HD PRO 10 1.063 7.830 6.947 Start of MODEL 14 1 H SER 15 H SER 15 -9.339 -6.938 0.597 2 HA SER 15 HA SER 15 -7.796 -7.199 -1.804 3 1HB SER 15 2HB SER 15 -9.850 -8.543 -2.332 4 2HB SER 15 1HB SER 15 -10.807 -7.079 -2.106 5 HG SER 15 HG SER 15 -10.072 -6.293 -3.943 6 H MET 16 H MET 16 -8.874 -5.287 -3.380 7 HA MET 16 HA MET 16 -9.164 -3.052 -3.677 8 1HB MET 16 2HB MET 16 -9.922 -2.942 -0.753 9 2HB MET 16 1HB MET 16 -10.281 -1.738 -1.979 10 1HG MET 16 2HG MET 16 -11.742 -3.294 -3.123 11 2HG MET 16 1HG MET 16 -11.344 -4.551 -1.953 12 1HE MET 16 1HE MET 16 -13.708 -0.719 -0.941 13 2HE MET 16 2HE MET 16 -13.170 -1.140 -2.568 14 3HE MET 16 3HE MET 16 -11.987 -0.712 -1.330 15 H TRP 17 H TRP 17 -6.680 -3.587 -3.663 16 HA TRP 17 HA TRP 17 -5.416 -1.595 -1.904 17 1HB TRP 17 2HB TRP 17 -4.237 -4.281 -2.650 18 2HB TRP 17 1HB TRP 17 -3.426 -3.031 -1.718 19 HD1 TRP 17 HD TRP 17 -6.233 -5.632 -1.425 20 HE1 TRP 17 1HE TRP 17 -6.692 -6.054 1.070 21 HE3 TRP 17 3HE TRP 17 -3.245 -1.995 0.583 22 HZ2 TRP 17 2HZ TRP 17 -5.893 -4.998 3.557 23 HZ3 TRP 17 3HZ TRP 17 -3.150 -1.776 3.032 24 HH2 TRP 17 HH TRP 17 -4.446 -3.245 4.486 25 H THR 18 H THR 18 -3.312 -0.825 -2.741 26 HA THR 18 HA THR 18 -3.071 -1.038 -5.668 27 HB THR 18 HB THR 18 -2.841 1.248 -6.000 28 HG1 THR 18 1HG THR 18 -2.159 1.318 -3.259 29 1HG2 THR 18 1HG2 THR 18 -4.699 2.377 -4.860 30 2HG2 THR 18 2HG2 THR 18 -4.784 1.055 -3.695 31 3HG2 THR 18 3HG2 THR 18 -5.158 0.758 -5.392 32 H GLU 19 H GLU 19 -0.958 -0.943 -6.474 33 HA GLU 19 HA GLU 19 1.107 -1.348 -4.423 34 1HB GLU 19 2HB GLU 19 0.729 -3.221 -5.967 35 2HB GLU 19 1HB GLU 19 1.084 -2.174 -7.332 36 1HG GLU 19 2HG GLU 19 3.103 -2.560 -5.166 37 2HG GLU 19 1HG GLU 19 2.906 -3.770 -6.430 38 H HIS 20 H HIS 20 2.634 0.090 -4.136 39 HA HIS 20 HA HIS 20 3.607 1.728 -6.332 40 1HB HIS 20 2HB HIS 20 2.331 2.879 -3.850 41 2HB HIS 20 1HB HIS 20 3.416 3.802 -4.881 42 HD1 HIS 20 1HD HIS 20 2.567 4.166 -7.398 43 HD2 HIS 20 2HD HIS 20 -0.269 2.802 -4.686 44 HE1 HIS 20 1HE HIS 20 0.338 4.587 -8.487 45 HE2 HIS 20 2HE HIS 20 -1.363 3.716 -6.844 46 H LYS 21 H LYS 21 5.470 3.187 -5.439 47 HA LYS 21 HA LYS 21 6.926 1.698 -3.362 48 1HB LYS 21 2HB LYS 21 8.032 2.612 -6.016 49 2HB LYS 21 1HB LYS 21 9.002 1.966 -4.700 50 1HG LYS 21 2HG LYS 21 7.889 -0.163 -4.860 51 2HG LYS 21 1HG LYS 21 6.785 0.469 -6.083 52 1HD LYS 21 2HD LYS 21 9.746 0.562 -6.526 53 2HD LYS 21 1HD LYS 21 8.850 -0.930 -6.817 54 1HE LYS 21 2HE LYS 21 9.022 0.276 -8.884 55 2HE LYS 21 1HE LYS 21 7.347 0.333 -8.338 56 1HZ LYS 21 1HZ LYS 21 7.682 2.560 -7.544 57 2HZ LYS 21 2HZ LYS 21 8.162 2.481 -9.163 58 3HZ LYS 21 3HZ LYS 21 9.326 2.509 -7.937 59 H SER 22 H SER 22 7.419 2.984 -1.745 60 HA SER 22 HA SER 22 7.242 5.729 -1.646 61 1HB SER 22 2HB SER 22 7.438 4.160 0.312 62 2HB SER 22 1HB SER 22 9.164 4.062 -0.021 63 HG SER 22 HG SER 22 9.300 5.777 1.172 64 HA PRO 23 HA PRO 23 10.688 7.302 -3.923 65 1HB PRO 23 2HB PRO 23 10.767 9.493 -1.939 66 2HB PRO 23 1HB PRO 23 10.503 9.565 -3.684 67 1HG PRO 23 2HG PRO 23 8.497 9.980 -1.967 68 2HG PRO 23 1HG PRO 23 8.238 9.118 -3.495 69 1HD PRO 23 2HD PRO 23 8.535 8.017 -0.723 70 2HD PRO 23 1HD PRO 23 7.417 7.530 -2.012 71 H ASP 24 H ASP 24 10.845 6.690 -0.524 72 HA ASP 24 HA ASP 24 13.653 7.232 -0.256 73 1HB ASP 24 2HB ASP 24 11.812 5.658 1.560 74 2HB ASP 24 1HB ASP 24 13.419 6.248 1.973 75 H GLY 25 H GLY 25 12.152 5.002 -2.013 76 1HA GLY 25 2HA GLY 25 13.178 3.216 -3.126 77 2HA GLY 25 1HA GLY 25 14.409 3.170 -1.873 78 H ARG 26 H ARG 26 10.959 3.191 -1.209 79 HA ARG 26 HA ARG 26 11.202 0.392 -0.296 80 1HB ARG 26 2HB ARG 26 9.097 1.939 1.008 81 2HB ARG 26 1HB ARG 26 10.315 0.889 1.711 82 1HG ARG 26 2HG ARG 26 11.158 3.566 0.742 83 2HG ARG 26 1HG ARG 26 10.230 3.463 2.235 84 1HD ARG 26 2HD ARG 26 12.633 3.437 2.675 85 2HD ARG 26 1HD ARG 26 11.866 1.934 3.176 86 HE ARG 26 HE ARG 26 12.734 1.328 0.711 87 1HH1 ARG 26 1HH1 ARG 26 14.301 2.820 3.441 88 2HH1 ARG 26 2HH1 ARG 26 15.873 2.221 3.030 89 1HH2 ARG 26 1HH2 ARG 26 14.803 0.532 0.163 90 2HH2 ARG 26 2HH2 ARG 26 16.158 0.920 1.168 91 H THR 27 H THR 27 9.059 -0.734 -0.137 92 HA THR 27 HA THR 27 7.353 0.037 -2.413 93 HB THR 27 HB THR 27 7.722 -2.719 -1.218 94 HG1 THR 27 1HG THR 27 8.508 -2.381 -3.803 95 1HG2 THR 27 1HG2 THR 27 6.490 -3.488 -3.196 96 2HG2 THR 27 2HG2 THR 27 6.262 -1.815 -3.704 97 3HG2 THR 27 3HG2 THR 27 5.514 -2.395 -2.218 98 H TYR 28 H TYR 28 5.551 1.022 -1.710 99 HA TYR 28 HA TYR 28 4.281 -0.036 0.729 100 1HB TYR 28 2HB TYR 28 3.618 2.105 1.372 101 2HB TYR 28 1HB TYR 28 5.238 2.365 0.735 102 HD1 TYR 28 1HD TYR 28 5.499 3.354 -1.561 103 HD2 TYR 28 2HD TYR 28 1.736 3.165 0.414 104 HE1 TYR 28 1HE TYR 28 4.621 5.080 -3.077 105 HE2 TYR 28 2HE TYR 28 0.846 4.886 -1.100 106 HH TYR 28 HH TYR 28 1.653 6.678 -2.532 107 H TYR 29 H TYR 29 1.891 0.299 0.828 108 HA TYR 29 HA TYR 29 0.649 0.170 -1.838 109 1HB TYR 29 2HB TYR 29 0.158 -1.750 0.450 110 2HB TYR 29 1HB TYR 29 -0.797 -1.686 -1.027 111 HD1 TYR 29 1HD TYR 29 2.690 -2.199 0.183 112 HD2 TYR 29 2HD TYR 29 -0.167 -2.969 -2.873 113 HE1 TYR 29 1HE TYR 29 4.264 -3.749 -0.889 114 HE2 TYR 29 2HE TYR 29 1.399 -4.523 -3.955 115 HH TYR 29 HH TYR 29 3.839 -4.919 -4.035 116 H TYR 30 H TYR 30 -1.569 0.758 -1.916 117 HA TYR 30 HA TYR 30 -2.428 2.359 0.405 118 1HB TYR 30 2HB TYR 30 -1.996 3.659 -1.664 119 2HB TYR 30 1HB TYR 30 -3.217 2.704 -2.495 120 HD1 TYR 30 1HD TYR 30 -5.614 2.803 -1.589 121 HD2 TYR 30 2HD TYR 30 -2.600 5.601 -0.503 122 HE1 TYR 30 1HE TYR 30 -7.352 4.384 -0.862 123 HE2 TYR 30 2HE TYR 30 -4.331 7.184 0.236 124 HH TYR 30 HH TYR 30 -7.597 6.295 0.625 125 H ASN 31 H ASN 31 -4.240 1.839 1.415 126 HA ASN 31 HA ASN 31 -5.840 -0.374 0.393 127 1HB ASN 31 2HB ASN 31 -4.995 -0.340 2.763 128 2HB ASN 31 1HB ASN 31 -6.054 1.031 3.061 129 1HD2 ASN 31 1HD2 ASN 31 -7.213 -0.096 4.615 130 2HD2 ASN 31 2HD2 ASN 31 -8.332 -1.345 4.200 131 H THR 32 H THR 32 -7.394 0.245 -1.000 132 HA THR 32 HA THR 32 -8.727 2.801 -0.654 133 HB THR 32 HB THR 32 -8.142 2.135 -2.923 134 HG1 THR 32 1HG THR 32 -10.250 2.441 -3.832 135 1HG2 THR 32 1HG2 THR 32 -10.075 -0.152 -2.547 136 2HG2 THR 32 2HG2 THR 32 -8.320 -0.305 -2.620 137 3HG2 THR 32 3HG2 THR 32 -9.214 0.257 -4.031 138 H GLU 33 H GLU 33 -9.039 0.031 0.887 139 HA GLU 33 HA GLU 33 -11.941 -0.207 0.784 140 1HB GLU 33 2HB GLU 33 -10.524 -2.244 0.876 141 2HB GLU 33 1HB GLU 33 -9.933 -1.738 2.452 142 1HG GLU 33 2HG GLU 33 -12.193 -1.890 3.355 143 2HG GLU 33 1HG GLU 33 -12.794 -2.385 1.773 144 H THR 34 H THR 34 -9.604 -0.057 3.475 145 HA THR 34 HA THR 34 -11.546 1.177 5.203 146 HB THR 34 HB THR 34 -8.578 0.849 5.697 147 HG1 THR 34 1HG THR 34 -8.968 -1.191 6.171 148 1HG2 THR 34 1HG2 THR 34 -9.261 0.872 8.071 149 2HG2 THR 34 2HG2 THR 34 -10.921 1.198 7.573 150 3HG2 THR 34 3HG2 THR 34 -9.653 2.381 7.246 151 H LYS 35 H LYS 35 -9.291 2.211 2.913 152 HA LYS 35 HA LYS 35 -8.812 4.261 2.061 153 1HB LYS 35 2HB LYS 35 -10.549 5.391 4.263 154 2HB LYS 35 1HB LYS 35 -9.963 6.260 2.851 155 1HG LYS 35 2HG LYS 35 -11.285 4.869 1.392 156 2HG LYS 35 1HG LYS 35 -11.801 3.876 2.757 157 1HD LYS 35 2HD LYS 35 -12.935 5.796 3.742 158 2HD LYS 35 1HD LYS 35 -12.386 6.818 2.411 159 1HE LYS 35 2HE LYS 35 -13.659 5.476 0.831 160 2HE LYS 35 1HE LYS 35 -14.172 4.403 2.132 161 1HZ LYS 35 1HZ LYS 35 -14.820 7.296 1.946 162 2HZ LYS 35 2HZ LYS 35 -15.346 6.236 3.154 163 3HZ LYS 35 3HZ LYS 35 -15.876 6.031 1.562 164 H GLN 36 H GLN 36 -6.719 3.494 2.987 165 HA GLN 36 HA GLN 36 -5.490 5.661 4.393 166 1HB GLN 36 2HB GLN 36 -5.086 4.768 6.449 167 2HB GLN 36 1HB GLN 36 -6.594 3.933 6.109 168 1HG GLN 36 2HG GLN 36 -5.069 2.082 5.132 169 2HG GLN 36 1HG GLN 36 -3.799 2.885 6.044 170 1HE2 GLN 36 1HE2 GLN 36 -3.809 2.814 8.232 171 2HE2 GLN 36 2HE2 GLN 36 -4.828 1.763 9.150 172 H SER 37 H SER 37 -3.118 5.253 4.697 173 HA SER 37 HA SER 37 -2.130 3.599 2.478 174 1HB SER 37 2HB SER 37 -0.747 5.864 3.943 175 2HB SER 37 1HB SER 37 -0.138 5.020 2.518 176 HG SER 37 HG SER 37 -1.434 6.151 1.293 177 H THR 38 H THR 38 -0.622 2.002 2.825 178 HA THR 38 HA THR 38 0.267 1.608 5.600 179 HB THR 38 HB THR 38 -1.683 0.152 5.116 180 HG1 THR 38 1HG THR 38 -0.644 -1.734 5.906 181 1HG2 THR 38 1HG2 THR 38 -1.331 -0.222 2.739 182 2HG2 THR 38 2HG2 THR 38 -1.361 -1.766 3.590 183 3HG2 THR 38 3HG2 THR 38 0.177 -1.075 3.070 184 H TRP 39 H TRP 39 2.064 0.166 5.866 185 HA TRP 39 HA TRP 39 3.986 0.329 3.636 186 1HB TRP 39 2HB TRP 39 4.300 0.133 6.633 187 2HB TRP 39 1HB TRP 39 5.639 -0.179 5.538 188 HD1 TRP 39 HD TRP 39 3.843 2.608 7.269 189 HE1 TRP 39 1HE TRP 39 4.863 4.868 6.561 190 HE3 TRP 39 3HE TRP 39 6.681 1.006 3.345 191 HZ2 TRP 39 2HZ TRP 39 6.648 5.835 4.583 192 HZ3 TRP 39 3HZ TRP 39 8.008 2.646 2.101 193 HH2 TRP 39 HH TRP 39 7.999 5.011 2.705 194 H GLU 40 H GLU 40 5.403 -1.452 3.269 195 HA GLU 40 HA GLU 40 5.897 -3.631 2.879 196 1HB GLU 40 2HB GLU 40 6.097 -3.714 5.344 197 2HB GLU 40 1HB GLU 40 4.395 -4.146 5.452 198 1HG GLU 40 2HG GLU 40 4.858 -6.192 4.167 199 2HG GLU 40 1HG GLU 40 6.569 -5.765 4.138 200 H LYS 41 H LYS 41 5.073 -5.439 1.899 201 HA LYS 41 HA LYS 41 2.738 -5.280 0.484 202 1HB LYS 41 2HB LYS 41 4.140 -7.797 1.399 203 2HB LYS 41 1HB LYS 41 2.956 -7.716 0.103 204 1HG LYS 41 2HG LYS 41 4.413 -6.367 -1.231 205 2HG LYS 41 1HG LYS 41 5.561 -6.212 0.099 206 1HD LYS 41 2HD LYS 41 5.988 -8.613 0.022 207 2HD LYS 41 1HD LYS 41 4.816 -8.789 -1.286 208 1HE LYS 41 2HE LYS 41 7.133 -8.741 -2.110 209 2HE LYS 41 1HE LYS 41 6.175 -7.398 -2.731 210 1HZ LYS 41 1HZ LYS 41 7.170 -5.958 -1.073 211 2HZ LYS 41 2HZ LYS 41 8.374 -6.681 -2.017 212 3HZ LYS 41 3HZ LYS 41 8.074 -7.248 -0.451 213 HA PRO 42 HA PRO 42 -0.412 -6.183 3.491 214 1HB PRO 42 2HB PRO 42 -2.527 -6.408 1.858 215 2HB PRO 42 1HB PRO 42 -1.731 -4.852 2.133 216 1HG PRO 42 2HG PRO 42 -1.451 -6.742 -0.172 217 2HG PRO 42 1HG PRO 42 -1.595 -4.976 -0.187 218 1HD PRO 42 2HD PRO 42 0.785 -6.311 -0.418 219 2HD PRO 42 1HD PRO 42 0.636 -4.669 0.237 220 HA PRO 5 HA PRO 5 -1.465 8.102 -7.500 221 1HB PRO 5 2HB PRO 5 0.663 9.681 -6.349 222 2HB PRO 5 1HB PRO 5 0.733 8.576 -7.723 223 1HG PRO 5 2HG PRO 5 1.026 11.291 -7.930 224 2HG PRO 5 1HG PRO 5 0.445 10.254 -9.244 225 1HD PRO 5 2HD PRO 5 -1.112 11.984 -7.362 226 2HD PRO 5 1HD PRO 5 -1.353 11.705 -9.101 227 HA PRO 6 HA PRO 6 -2.788 8.404 -3.274 228 1HB PRO 6 2HB PRO 6 -1.414 5.966 -2.592 229 2HB PRO 6 1HB PRO 6 -3.136 6.216 -2.877 230 1HG PRO 6 2HG PRO 6 -1.505 4.756 -4.512 231 2HG PRO 6 1HG PRO 6 -3.004 5.534 -5.043 232 1HD PRO 6 2HD PRO 6 -0.171 6.437 -5.396 233 2HD PRO 6 1HD PRO 6 -1.543 6.553 -6.521 234 HA PRO 7 HA PRO 7 0.654 10.011 -1.007 235 1HB PRO 7 2HB PRO 7 -0.440 10.248 1.430 236 2HB PRO 7 1HB PRO 7 -0.969 11.250 0.074 237 1HG PRO 7 2HG PRO 7 -2.253 8.824 1.253 238 2HG PRO 7 1HG PRO 7 -3.005 10.317 0.667 239 1HD PRO 7 2HD PRO 7 -2.864 7.961 -0.770 240 2HD PRO 7 1HD PRO 7 -3.065 9.574 -1.490 241 H LEU 8 H LEU 8 2.302 9.402 0.369 242 HA LEU 8 HA LEU 8 2.534 6.587 0.893 243 1HB LEU 8 2HB LEU 8 4.417 7.945 0.101 244 2HB LEU 8 1HB LEU 8 4.345 8.915 1.562 245 HG LEU 8 HG LEU 8 4.800 6.672 2.783 246 1HD1 LEU 8 1HD1 LEU 8 5.902 4.994 1.524 247 2HD1 LEU 8 2HD1 LEU 8 5.938 6.005 0.083 248 3HD1 LEU 8 3HD1 LEU 8 4.405 5.365 0.676 249 1HD2 LEU 8 1HD2 LEU 8 6.907 8.037 1.110 250 2HD2 LEU 8 2HD2 LEU 8 7.219 6.992 2.496 251 3HD2 LEU 8 3HD2 LEU 8 6.372 8.523 2.719 252 HA PRO 9 HA PRO 9 1.188 6.751 5.136 253 1HB PRO 9 2HB PRO 9 2.596 4.333 5.793 254 2HB PRO 9 1HB PRO 9 0.877 4.540 5.463 255 1HG PRO 9 2HG PRO 9 2.633 3.169 3.841 256 2HG PRO 9 1HG PRO 9 1.092 3.855 3.307 257 1HD PRO 9 2HD PRO 9 3.861 4.904 2.960 258 2HD PRO 9 1HD PRO 9 2.471 4.992 1.858 259 HA PRO 10 HA PRO 10 4.676 8.307 7.409 260 1HB PRO 10 2HB PRO 10 3.574 8.599 9.839 261 2HB PRO 10 1HB PRO 10 3.090 9.615 8.476 262 1HG PRO 10 2HG PRO 10 1.720 7.223 9.639 263 2HG PRO 10 1HG PRO 10 1.019 8.752 9.077 264 1HD PRO 10 2HD PRO 10 1.049 6.435 7.600 265 2HD PRO 10 1HD PRO 10 0.966 8.061 6.896 Start of MODEL 15 1 H SER 15 H SER 15 -10.609 -7.899 -1.584 2 HA SER 15 HA SER 15 -7.900 -7.102 -1.553 3 1HB SER 15 2HB SER 15 -8.914 -8.325 -3.438 4 2HB SER 15 1HB SER 15 -9.907 -6.918 -3.811 5 HG SER 15 HG SER 15 -7.298 -6.240 -3.631 6 H MET 16 H MET 16 -9.142 -5.089 -3.839 7 HA MET 16 HA MET 16 -9.296 -2.832 -4.045 8 1HB MET 16 2HB MET 16 -10.097 -2.961 -1.129 9 2HB MET 16 1HB MET 16 -10.286 -1.565 -2.172 10 1HG MET 16 2HG MET 16 -11.632 -4.228 -2.543 11 2HG MET 16 1HG MET 16 -12.380 -2.775 -1.883 12 1HE MET 16 1HE MET 16 -13.753 -4.322 -4.217 13 2HE MET 16 2HE MET 16 -14.165 -3.018 -5.329 14 3HE MET 16 3HE MET 16 -14.369 -2.792 -3.592 15 H TRP 17 H TRP 17 -6.808 -3.558 -3.965 16 HA TRP 17 HA TRP 17 -5.492 -1.652 -2.145 17 1HB TRP 17 2HB TRP 17 -4.618 -4.454 -2.845 18 2HB TRP 17 1HB TRP 17 -3.521 -3.262 -2.164 19 HD1 TRP 17 HD TRP 17 -6.426 -5.544 -1.224 20 HE1 TRP 17 1HE TRP 17 -6.629 -5.609 1.340 21 HE3 TRP 17 3HE TRP 17 -3.091 -1.845 -0.044 22 HZ2 TRP 17 2HZ TRP 17 -5.523 -4.279 3.566 23 HZ3 TRP 17 3HZ TRP 17 -2.723 -1.311 2.325 24 HH2 TRP 17 HH TRP 17 -3.913 -2.501 4.094 25 H THR 18 H THR 18 -3.534 -0.732 -2.912 26 HA THR 18 HA THR 18 -3.045 -1.032 -5.801 27 HB THR 18 HB THR 18 -2.557 1.385 -5.945 28 HG1 THR 18 1HG THR 18 -3.784 2.368 -3.861 29 1HG2 THR 18 1HG2 THR 18 -4.875 2.182 -5.840 30 2HG2 THR 18 2HG2 THR 18 -5.320 0.762 -4.894 31 3HG2 THR 18 3HG2 THR 18 -4.781 0.576 -6.563 32 H GLU 19 H GLU 19 -0.895 -1.002 -6.428 33 HA GLU 19 HA GLU 19 1.024 -1.129 -4.209 34 1HB GLU 19 2HB GLU 19 0.785 -3.155 -5.604 35 2HB GLU 19 1HB GLU 19 1.290 -2.229 -7.010 36 1HG GLU 19 2HG GLU 19 3.460 -1.824 -5.968 37 2HG GLU 19 1HG GLU 19 2.952 -2.747 -4.554 38 H HIS 20 H HIS 20 2.561 0.318 -3.984 39 HA HIS 20 HA HIS 20 3.603 1.791 -6.269 40 1HB HIS 20 2HB HIS 20 2.270 3.116 -3.903 41 2HB HIS 20 1HB HIS 20 3.367 3.964 -4.987 42 HD1 HIS 20 1HD HIS 20 2.517 4.445 -7.396 43 HD2 HIS 20 2HD HIS 20 -0.282 2.632 -4.916 44 HE1 HIS 20 1HE HIS 20 0.314 4.675 -8.588 45 HE2 HIS 20 2HE HIS 20 -1.356 3.518 -7.096 46 H LYS 21 H LYS 21 5.462 3.299 -5.418 47 HA LYS 21 HA LYS 21 6.858 1.832 -3.283 48 1HB LYS 21 2HB LYS 21 8.540 1.324 -4.646 49 2HB LYS 21 1HB LYS 21 7.584 1.948 -5.980 50 1HG LYS 21 2HG LYS 21 8.589 4.174 -5.612 51 2HG LYS 21 1HG LYS 21 9.593 3.477 -4.339 52 1HD LYS 21 2HD LYS 21 10.610 1.961 -5.958 53 2HD LYS 21 1HD LYS 21 9.588 2.624 -7.234 54 1HE LYS 21 2HE LYS 21 11.649 4.148 -5.643 55 2HE LYS 21 1HE LYS 21 11.838 3.582 -7.302 56 1HZ LYS 21 1HZ LYS 21 10.001 5.009 -7.958 57 2HZ LYS 21 2HZ LYS 21 11.226 5.916 -7.227 58 3HZ LYS 21 3HZ LYS 21 9.816 5.548 -6.365 59 H SER 22 H SER 22 7.650 2.953 -1.657 60 HA SER 22 HA SER 22 7.215 5.679 -1.280 61 1HB SER 22 2HB SER 22 7.532 4.148 0.593 62 2HB SER 22 1HB SER 22 9.186 3.832 0.085 63 HG SER 22 HG SER 22 8.166 5.933 1.505 64 HA PRO 23 HA PRO 23 10.293 7.902 -3.493 65 1HB PRO 23 2HB PRO 23 10.904 9.230 -0.889 66 2HB PRO 23 1HB PRO 23 10.566 9.949 -2.468 67 1HG PRO 23 2HG PRO 23 8.693 9.944 -0.597 68 2HG PRO 23 1HG PRO 23 8.269 9.591 -2.284 69 1HD PRO 23 2HD PRO 23 8.581 7.722 0.026 70 2HD PRO 23 1HD PRO 23 7.401 7.683 -1.296 71 H ASP 24 H ASP 24 11.490 7.258 -0.183 72 HA ASP 24 HA ASP 24 14.189 7.230 -0.717 73 1HB ASP 24 2HB ASP 24 13.279 7.104 1.551 74 2HB ASP 24 1HB ASP 24 12.697 5.472 1.239 75 H GLY 25 H GLY 25 11.815 4.903 -1.611 76 1HA GLY 25 2HA GLY 25 12.409 3.461 -3.499 77 2HA GLY 25 1HA GLY 25 13.950 3.185 -2.707 78 H ARG 26 H ARG 26 10.687 3.163 -1.316 79 HA ARG 26 HA ARG 26 11.164 0.346 -0.559 80 1HB ARG 26 2HB ARG 26 9.727 2.553 0.885 81 2HB ARG 26 1HB ARG 26 9.433 0.864 1.262 82 1HG ARG 26 2HG ARG 26 11.028 1.344 2.790 83 2HG ARG 26 1HG ARG 26 12.050 0.798 1.465 84 1HD ARG 26 2HD ARG 26 12.984 2.819 2.360 85 2HD ARG 26 1HD ARG 26 12.315 3.166 0.766 86 HE ARG 26 HE ARG 26 10.368 4.120 1.963 87 1HH1 ARG 26 1HH1 ARG 26 13.427 3.822 3.610 88 2HH1 ARG 26 2HH1 ARG 26 13.091 5.097 4.734 89 1HH2 ARG 26 1HH2 ARG 26 9.919 5.796 3.441 90 2HH2 ARG 26 2HH2 ARG 26 11.097 6.218 4.639 91 H THR 27 H THR 27 9.117 -0.934 -0.264 92 HA THR 27 HA THR 27 7.243 -0.259 -2.428 93 HB THR 27 HB THR 27 7.752 -2.944 -1.121 94 HG1 THR 27 1HG THR 27 8.391 -2.162 -3.776 95 1HG2 THR 27 1HG2 THR 27 5.463 -2.743 -1.947 96 2HG2 THR 27 2HG2 THR 27 6.395 -3.845 -2.961 97 3HG2 THR 27 3HG2 THR 27 6.065 -2.202 -3.515 98 H TYR 28 H TYR 28 5.586 0.870 -1.572 99 HA TYR 28 HA TYR 28 4.364 -0.169 0.898 100 1HB TYR 28 2HB TYR 28 3.771 1.988 1.549 101 2HB TYR 28 1HB TYR 28 5.362 2.222 0.832 102 HD1 TYR 28 1HD TYR 28 1.855 3.065 0.671 103 HD2 TYR 28 2HD TYR 28 5.525 3.198 -1.479 104 HE1 TYR 28 1HE TYR 28 0.915 4.788 -0.811 105 HE2 TYR 28 2HE TYR 28 4.596 4.923 -2.966 106 HH TYR 28 HH TYR 28 1.649 6.550 -2.300 107 H TYR 29 H TYR 29 1.985 0.205 1.068 108 HA TYR 29 HA TYR 29 0.685 0.009 -1.567 109 1HB TYR 29 2HB TYR 29 0.114 -1.731 0.842 110 2HB TYR 29 1HB TYR 29 -0.798 -1.750 -0.664 111 HD1 TYR 29 1HD TYR 29 2.514 -2.460 0.829 112 HD2 TYR 29 2HD TYR 29 -0.035 -2.986 -2.536 113 HE1 TYR 29 1HE TYR 29 4.075 -4.125 -0.086 114 HE2 TYR 29 2HE TYR 29 1.519 -4.654 -3.459 115 HH TYR 29 HH TYR 29 3.903 -5.249 -3.277 116 H TYR 30 H TYR 30 -1.549 0.577 -1.611 117 HA TYR 30 HA TYR 30 -2.423 2.227 0.665 118 1HB TYR 30 2HB TYR 30 -1.687 3.768 -1.021 119 2HB TYR 30 1HB TYR 30 -2.543 2.891 -2.280 120 HD1 TYR 30 1HD TYR 30 -2.783 5.424 0.298 121 HD2 TYR 30 2HD TYR 30 -5.032 2.993 -2.372 122 HE1 TYR 30 1HE TYR 30 -4.724 6.896 0.603 123 HE2 TYR 30 2HE TYR 30 -6.982 4.461 -2.073 124 HH TYR 30 HH TYR 30 -6.784 7.507 -0.647 125 H ASN 31 H ASN 31 -4.289 1.564 1.463 126 HA ASN 31 HA ASN 31 -5.910 -0.336 0.001 127 1HB ASN 31 2HB ASN 31 -5.402 -0.589 2.444 128 2HB ASN 31 1HB ASN 31 -6.391 0.834 2.748 129 1HD2 ASN 31 1HD2 ASN 31 -7.808 -0.350 4.026 130 2HD2 ASN 31 2HD2 ASN 31 -8.954 -1.451 3.346 131 H THR 32 H THR 32 -7.456 0.305 -1.346 132 HA THR 32 HA THR 32 -8.548 2.986 -1.152 133 HB THR 32 HB THR 32 -8.004 2.196 -3.374 134 HG1 THR 32 1HG THR 32 -10.735 2.041 -3.647 135 1HG2 THR 32 1HG2 THR 32 -8.247 -0.198 -3.043 136 2HG2 THR 32 2HG2 THR 32 -9.242 0.323 -4.401 137 3HG2 THR 32 3HG2 THR 32 -9.989 -0.016 -2.841 138 H GLU 33 H GLU 33 -9.223 0.090 0.265 139 HA GLU 33 HA GLU 33 -12.114 0.273 0.183 140 1HB GLU 33 2HB GLU 33 -11.036 -1.933 0.260 141 2HB GLU 33 1HB GLU 33 -10.295 -1.525 1.801 142 1HG GLU 33 2HG GLU 33 -12.202 -2.950 2.152 143 2HG GLU 33 1HG GLU 33 -12.523 -1.346 2.811 144 H THR 34 H THR 34 -9.556 0.581 2.629 145 HA THR 34 HA THR 34 -11.429 1.804 4.498 146 HB THR 34 HB THR 34 -8.474 1.251 4.864 147 HG1 THR 34 1HG THR 34 -10.741 -0.350 5.106 148 1HG2 THR 34 1HG2 THR 34 -8.997 1.438 7.264 149 2HG2 THR 34 2HG2 THR 34 -10.656 1.882 6.857 150 3HG2 THR 34 3HG2 THR 34 -9.323 2.942 6.399 151 H LYS 35 H LYS 35 -9.145 2.670 2.140 152 HA LYS 35 HA LYS 35 -8.493 4.672 1.287 153 1HB LYS 35 2HB LYS 35 -10.256 5.948 3.389 154 2HB LYS 35 1HB LYS 35 -9.609 6.726 1.953 155 1HG LYS 35 2HG LYS 35 -11.500 4.390 1.873 156 2HG LYS 35 1HG LYS 35 -12.015 6.077 1.818 157 1HD LYS 35 2HD LYS 35 -10.665 6.407 -0.207 158 2HD LYS 35 1HD LYS 35 -10.186 4.709 -0.155 159 1HE LYS 35 2HE LYS 35 -12.016 5.117 -1.748 160 2HE LYS 35 1HE LYS 35 -12.486 4.017 -0.453 161 1HZ LYS 35 1HZ LYS 35 -13.143 6.910 -0.597 162 2HZ LYS 35 2HZ LYS 35 -13.578 5.869 0.663 163 3HZ LYS 35 3HZ LYS 35 -14.216 5.635 -0.887 164 H GLN 36 H GLN 36 -6.556 3.710 2.480 165 HA GLN 36 HA GLN 36 -5.278 5.882 3.878 166 1HB GLN 36 2HB GLN 36 -4.660 4.516 5.846 167 2HB GLN 36 1HB GLN 36 -6.393 4.808 5.744 168 1HG GLN 36 2HG GLN 36 -6.772 2.598 4.892 169 2HG GLN 36 1HG GLN 36 -5.035 2.294 4.801 170 1HE2 GLN 36 1HE2 GLN 36 -4.491 3.623 7.330 171 2HE2 GLN 36 2HE2 GLN 36 -5.042 2.556 8.571 172 H SER 37 H SER 37 -2.987 5.376 4.360 173 HA SER 37 HA SER 37 -1.893 3.563 2.328 174 1HB SER 37 2HB SER 37 0.010 5.328 3.603 175 2HB SER 37 1HB SER 37 -0.334 5.116 1.896 176 HG SER 37 HG SER 37 -1.391 6.916 1.975 177 H THR 38 H THR 38 -0.237 2.094 2.879 178 HA THR 38 HA THR 38 0.357 1.800 5.726 179 HB THR 38 HB THR 38 -1.653 0.399 5.203 180 HG1 THR 38 1HG THR 38 -0.435 -1.630 5.982 181 1HG2 THR 38 1HG2 THR 38 0.315 -1.152 3.510 182 2HG2 THR 38 2HG2 THR 38 -1.059 -0.222 2.909 183 3HG2 THR 38 3HG2 THR 38 -1.329 -1.653 3.905 184 H TRP 39 H TRP 39 2.126 0.392 6.196 185 HA TRP 39 HA TRP 39 4.097 0.262 4.010 186 1HB TRP 39 2HB TRP 39 4.356 0.359 7.016 187 2HB TRP 39 1HB TRP 39 5.702 -0.091 5.980 188 HD1 TRP 39 HD TRP 39 3.974 2.887 7.414 189 HE1 TRP 39 1HE TRP 39 5.052 5.044 6.503 190 HE3 TRP 39 3HE TRP 39 6.792 0.849 3.679 191 HZ2 TRP 39 2HZ TRP 39 6.864 5.775 4.448 192 HZ3 TRP 39 3HZ TRP 39 8.167 2.337 2.293 193 HH2 TRP 39 HH TRP 39 8.207 4.744 2.678 194 H GLU 40 H GLU 40 5.498 -1.610 3.913 195 HA GLU 40 HA GLU 40 5.923 -3.835 3.786 196 1HB GLU 40 2HB GLU 40 6.046 -3.715 6.224 197 2HB GLU 40 1HB GLU 40 4.307 -3.947 6.337 198 1HG GLU 40 2HG GLU 40 4.515 -6.171 5.401 199 2HG GLU 40 1HG GLU 40 6.252 -5.943 5.202 200 H LYS 41 H LYS 41 5.104 -5.553 2.717 201 HA LYS 41 HA LYS 41 2.626 -5.355 1.461 202 1HB LYS 41 2HB LYS 41 3.014 -7.673 0.711 203 2HB LYS 41 1HB LYS 41 4.437 -6.659 0.513 204 1HG LYS 41 2HG LYS 41 5.449 -7.632 2.479 205 2HG LYS 41 1HG LYS 41 3.994 -8.580 2.789 206 1HD LYS 41 2HD LYS 41 4.312 -9.723 0.627 207 2HD LYS 41 1HD LYS 41 5.803 -8.812 0.386 208 1HE LYS 41 2HE LYS 41 5.240 -10.740 2.636 209 2HE LYS 41 1HE LYS 41 6.260 -11.056 1.233 210 1HZ LYS 41 1HZ LYS 41 6.756 -8.983 3.302 211 2HZ LYS 41 2HZ LYS 41 7.732 -9.275 1.951 212 3HZ LYS 41 3HZ LYS 41 7.581 -10.454 3.155 213 HA PRO 42 HA PRO 42 0.002 -6.911 4.738 214 1HB PRO 42 2HB PRO 42 -2.352 -6.699 3.475 215 2HB PRO 42 1HB PRO 42 -1.456 -5.267 3.998 216 1HG PRO 42 2HG PRO 42 -1.620 -6.508 1.277 217 2HG PRO 42 1HG PRO 42 -1.709 -4.796 1.731 218 1HD PRO 42 2HD PRO 42 0.561 -5.998 0.785 219 2HD PRO 42 1HD PRO 42 0.569 -4.586 1.861 220 HA PRO 5 HA PRO 5 -1.629 7.872 -7.365 221 1HB PRO 5 2HB PRO 5 0.367 9.634 -6.253 222 2HB PRO 5 1HB PRO 5 0.505 8.567 -7.649 223 1HG PRO 5 2HG PRO 5 0.520 11.305 -7.801 224 2HG PRO 5 1HG PRO 5 0.029 10.239 -9.128 225 1HD PRO 5 2HD PRO 5 -1.665 11.773 -7.197 226 2HD PRO 5 1HD PRO 5 -1.910 11.483 -8.934 227 HA PRO 6 HA PRO 6 -2.882 8.059 -3.096 228 1HB PRO 6 2HB PRO 6 -1.302 5.683 -2.553 229 2HB PRO 6 1HB PRO 6 -3.054 5.850 -2.666 230 1HG PRO 6 2HG PRO 6 -1.601 4.481 -4.491 231 2HG PRO 6 1HG PRO 6 -3.097 5.339 -4.900 232 1HD PRO 6 2HD PRO 6 -0.251 6.225 -5.283 233 2HD PRO 6 1HD PRO 6 -1.621 6.328 -6.414 234 HA PRO 7 HA PRO 7 0.556 9.827 -0.929 235 1HB PRO 7 2HB PRO 7 -0.497 10.059 1.524 236 2HB PRO 7 1HB PRO 7 -1.096 11.022 0.168 237 1HG PRO 7 2HG PRO 7 -2.256 8.563 1.405 238 2HG PRO 7 1HG PRO 7 -3.079 10.019 0.821 239 1HD PRO 7 2HD PRO 7 -2.879 7.653 -0.588 240 2HD PRO 7 1HD PRO 7 -3.164 9.245 -1.324 241 H LEU 8 H LEU 8 2.259 9.269 0.414 242 HA LEU 8 HA LEU 8 2.547 6.467 0.987 243 1HB LEU 8 2HB LEU 8 4.415 7.786 0.135 244 2HB LEU 8 1HB LEU 8 4.333 8.848 1.529 245 HG LEU 8 HG LEU 8 4.830 6.686 2.888 246 1HD1 LEU 8 1HD1 LEU 8 4.483 5.278 0.811 247 2HD1 LEU 8 2HD1 LEU 8 5.933 4.951 1.754 248 3HD1 LEU 8 3HD1 LEU 8 6.046 5.884 0.263 249 1HD2 LEU 8 1HD2 LEU 8 6.347 8.587 2.699 250 2HD2 LEU 8 2HD2 LEU 8 6.920 7.986 1.144 251 3HD2 LEU 8 3HD2 LEU 8 7.231 7.063 2.615 252 HA PRO 9 HA PRO 9 1.250 6.725 5.232 253 1HB PRO 9 2HB PRO 9 2.685 4.364 5.977 254 2HB PRO 9 1HB PRO 9 0.971 4.520 5.603 255 1HG PRO 9 2HG PRO 9 2.824 3.150 4.067 256 2HG PRO 9 1HG PRO 9 1.251 3.728 3.498 257 1HD PRO 9 2HD PRO 9 3.959 4.886 3.090 258 2HD PRO 9 1HD PRO 9 2.551 4.889 2.010 259 HA PRO 10 HA PRO 10 4.696 8.449 7.438 260 1HB PRO 10 2HB PRO 10 3.642 8.660 9.907 261 2HB PRO 10 1HB PRO 10 3.101 9.681 8.570 262 1HG PRO 10 2HG PRO 10 1.834 7.217 9.704 263 2HG PRO 10 1HG PRO 10 1.072 8.737 9.203 264 1HD PRO 10 2HD PRO 10 1.112 6.486 7.654 265 2HD PRO 10 1HD PRO 10 1.033 8.129 6.992
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