NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type |
649242 | 6ucp | 30674 | cing | 1-original | 4 | MR format | nomenclature mapping |
Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 H1 ARG 1 HT1 ARG 1 -13.483 4.255 0.358 2 H2 ARG 1 HT2 ARG 1 -12.798 5.682 -0.229 3 H3 ARG 1 HT3 ARG 1 -13.179 5.539 1.413 4 HA ARG 1 HA ARG 1 -11.165 3.920 -0.025 5 HB2 ARG 1 HB2 ARG 1 -9.572 5.200 1.513 6 HB3 ARG 1 HB1 ARG 1 -10.228 6.076 0.137 7 HG2 ARG 1 HG2 ARG 1 -11.705 7.309 1.493 8 HG3 ARG 1 HG1 ARG 1 -11.460 6.233 2.871 9 HD2 ARG 1 HD2 ARG 1 -9.288 7.943 1.671 10 HD3 ARG 1 HD1 ARG 1 -10.291 8.446 3.032 11 HE ARG 1 HE ARG 1 -9.031 5.908 3.462 12 HH11 ARG 1 HH11 ARG 1 -8.566 9.371 3.634 13 HH12 ARG 1 HH12 ARG 1 -7.325 9.271 4.843 14 HH21 ARG 1 HH21 ARG 1 -7.414 5.774 5.061 15 HH22 ARG 1 HH22 ARG 1 -6.670 7.225 5.656 16 HA PRO 2 HA PRO 2 -12.373 1.516 3.704 17 HB2 PRO 2 HB2 PRO 2 -11.363 -0.692 2.033 18 HB3 PRO 2 HB1 PRO 2 -12.919 -0.534 2.857 19 HG2 PRO 2 HG2 PRO 2 -12.718 -0.361 0.186 20 HG3 PRO 2 HG1 PRO 2 -13.881 0.617 1.100 21 HD2 PRO 2 HD2 PRO 2 -11.222 1.409 -0.038 22 HD3 PRO 2 HD1 PRO 2 -12.756 2.306 -0.030 23 H PHE 3 HN PHE 3 -9.608 0.964 1.548 24 HA PHE 3 HA PHE 3 -7.845 0.960 3.909 25 HB2 PHE 3 HB2 PHE 3 -7.559 -0.718 1.405 26 HB3 PHE 3 HB1 PHE 3 -6.428 -0.687 2.744 27 HD1 PHE 3 HD1 PHE 3 -9.500 -2.040 1.466 28 HD2 PHE 3 HD2 PHE 3 -7.139 -1.564 4.969 29 HE1 PHE 3 HE1 PHE 3 -10.789 -3.819 2.568 30 HE2 PHE 3 HE2 PHE 3 -8.416 -3.347 6.079 31 HZ PHE 3 HZ PHE 3 -10.248 -4.475 4.876 32 H NLE 4 HN NLE 4 -5.786 1.933 3.588 33 HA NLE 4 HA NLE 4 -5.033 3.031 1.049 34 HB2 NLE 4 HB1 NLE 4 -5.736 4.981 3.251 35 HB3 NLE 4 HB2 NLE 4 -6.802 4.622 1.903 36 HG2 NLE 4 HG1 NLE 4 -5.071 5.437 0.348 37 HG3 NLE 4 HG2 NLE 4 -4.068 5.870 1.736 38 HD2 NLE 4 HD1 NLE 4 -5.798 7.410 2.522 39 HD3 NLE 4 HD2 NLE 4 -6.824 6.965 1.151 40 HE1 NLE 4 HE1 NLE 4 -5.663 9.066 0.725 41 HE2 NLE 4 HE2 NLE 4 -5.121 7.813 -0.391 42 HE3 NLE 4 HE3 NLE 4 -4.111 8.270 0.980 43 H CYS 5 HN CYS 5 -2.861 3.340 0.988 44 HA CYS 5 HA CYS 5 -1.375 2.353 3.224 45 HB2 CYS 5 HB2 CYS 5 0.515 2.363 1.820 46 HB3 CYS 5 HB1 CYS 5 -0.835 2.008 0.754 47 H THR 6 HN THR 6 -2.247 5.440 2.066 48 HA THR 6 HA THR 6 -1.941 7.558 2.765 49 HB THR 6 HB THR 6 -1.790 7.931 5.205 50 HG1 THR 6 HG1 THR 6 -0.724 5.442 5.164 51 HG21 THR 6 HG21 THR 6 -3.665 5.691 4.442 52 HG22 THR 6 HG22 THR 6 -3.944 7.405 4.137 53 HG23 THR 6 HG23 THR 6 -3.867 6.805 5.795 54 H TRP 7 HN TRP 7 0.539 5.964 1.968 55 HA TRP 7 HA TRP 7 2.650 7.213 3.471 56 HB2 TRP 7 HB2 TRP 7 2.740 4.933 2.296 57 HB3 TRP 7 HB1 TRP 7 2.953 5.847 0.807 58 HD1 TRP 7 HD1 TRP 7 5.271 7.206 0.523 59 HE1 TRP 7 HE1 TRP 7 7.576 6.885 1.637 60 HE3 TRP 7 HE3 TRP 7 3.860 4.250 4.439 61 HZ2 TRP 7 HZ2 TRP 7 8.639 5.549 3.884 62 HZ3 TRP 7 HZ3 TRP 7 5.580 3.492 6.024 63 HH2 TRP 7 HH2 TRP 7 7.917 4.125 5.751 64 H SER 8 HN SER 8 3.865 8.942 2.897 65 HA SER 8 HA SER 8 2.693 10.985 1.437 66 HB2 SER 8 HB2 SER 8 5.625 10.662 2.092 67 HB3 SER 8 HB1 SER 8 4.787 12.176 1.745 68 HG SER 8 HG SER 8 3.395 11.474 3.621 69 H TYR 9 HN TYR 9 2.620 11.505 -0.620 70 HA TYR 9 HA TYR 9 3.010 11.637 -2.833 71 HB2 TYR 9 HB2 TYR 9 5.732 10.633 -2.035 72 HB3 TYR 9 HB1 TYR 9 5.312 11.073 -3.689 73 HD1 TYR 9 HD1 TYR 9 6.088 12.323 -0.352 74 HD2 TYR 9 HD2 TYR 9 4.779 13.400 -4.252 75 HE1 TYR 9 HE1 TYR 9 6.547 14.685 0.151 76 HE2 TYR 9 HE2 TYR 9 5.241 15.758 -3.763 77 HH TYR 9 HH TYR 9 7.029 16.771 -1.061 78 H CYS 10 HN CYS 10 2.063 9.159 -1.438 79 HA CYS 10 HA CYS 10 1.937 7.622 -3.923 80 HB2 CYS 10 HB2 CYS 10 3.539 6.475 -2.407 81 HB3 CYS 10 HB1 CYS 10 2.281 6.389 -1.184 82 H GLY 11 HN GLY 11 0.654 7.419 -0.598 83 HA2 GLY 11 HA2 GLY 11 -1.496 7.186 0.188 84 HA3 GLY 11 HA1 GLY 11 -1.797 8.547 -0.878 85 H LYS 12 HN LYS 12 -1.183 5.070 -1.435 86 HA LYS 12 HA LYS 12 -3.249 5.120 -3.473 87 HB2 LYS 12 HB2 LYS 12 -1.007 3.991 -3.802 88 HB3 LYS 12 HB1 LYS 12 -1.542 2.767 -2.657 89 HG2 LYS 12 HG2 LYS 12 -3.272 2.042 -4.097 90 HG3 LYS 12 HG1 LYS 12 -3.068 3.437 -5.157 91 HD2 LYS 12 HD2 LYS 12 -0.810 2.619 -5.742 92 HD3 LYS 12 HD1 LYS 12 -1.090 1.197 -4.736 93 HE2 LYS 12 HE2 LYS 12 -3.001 0.584 -6.144 94 HE3 LYS 12 HE1 LYS 12 -2.711 2.001 -7.152 95 HZ1 LYS 12 HZ1 LYS 12 -0.896 -0.323 -6.796 96 HZ2 LYS 12 HZ2 LYS 12 -0.503 1.068 -7.668 97 HZ3 LYS 12 HZ3 LYS 12 -1.767 0.076 -8.188 98 H ARG 13 HN ARG 13 -5.201 4.194 -3.317 99 HA ARG 13 HA ARG 13 -5.950 3.198 -0.663 100 HB2 ARG 13 HB2 ARG 13 -8.176 3.890 -1.131 101 HB3 ARG 13 HB1 ARG 13 -7.133 5.198 -1.669 102 HG2 ARG 13 HG2 ARG 13 -7.316 4.299 -3.984 103 HG3 ARG 13 HG1 ARG 13 -8.503 3.141 -3.384 104 HD2 ARG 13 HD2 ARG 13 -9.710 4.967 -4.308 105 HD3 ARG 13 HD1 ARG 13 -9.840 5.095 -2.554 106 HE ARG 13 HE ARG 13 -7.648 6.621 -3.346 107 HH11 ARG 13 HH11 ARG 13 -11.126 6.623 -3.732 108 HH12 ARG 13 HH12 ARG 13 -11.225 8.336 -3.969 109 HH21 ARG 13 HH21 ARG 13 -7.776 8.877 -3.663 110 HH22 ARG 13 HH22 ARG 13 -9.321 9.616 -3.930 111 H PHE 14 HN PHE 14 -7.361 1.382 -0.476 112 HA PHE 14 HA PHE 14 -7.546 -0.384 -2.800 113 HB2 PHE 14 HB2 PHE 14 -6.375 -1.243 -0.137 114 HB3 PHE 14 HB1 PHE 14 -6.677 -2.293 -1.517 115 HD1 PHE 14 HD1 PHE 14 -4.442 0.087 -0.005 116 HD2 PHE 14 HD2 PHE 14 -5.368 -1.998 -3.592 117 HE1 PHE 14 HE1 PHE 14 -2.201 0.598 -0.880 118 HE2 PHE 14 HE2 PHE 14 -3.132 -1.493 -4.470 119 HZ PHE 14 HZ PHE 14 -1.545 -0.193 -3.109 120 H THR 15 HN THR 15 -9.019 -2.184 -2.422 121 HA THR 15 HA THR 15 -11.073 -1.485 -0.436 122 HB THR 15 HB THR 15 -11.842 -1.236 -2.755 123 HG1 THR 15 HG1 THR 15 -12.969 -3.415 -1.303 124 HG21 THR 15 HG21 THR 15 -11.244 -4.186 -2.998 125 HG22 THR 15 HG22 THR 15 -10.398 -2.881 -3.829 126 HG23 THR 15 HG23 THR 15 -12.090 -3.210 -4.197 127 H ARG 16 HN ARG 16 -8.611 -3.525 -0.879 128 HA ARG 16 HA ARG 16 -9.850 -5.573 0.791 129 HB2 ARG 16 HB2 ARG 16 -8.466 -7.295 -0.561 130 HB3 ARG 16 HB1 ARG 16 -9.988 -6.725 -1.233 131 HG2 ARG 16 HG2 ARG 16 -8.738 -5.129 -2.623 132 HG3 ARG 16 HG1 ARG 16 -7.233 -5.786 -1.985 133 HD2 ARG 16 HD2 ARG 16 -9.310 -7.375 -3.489 134 HD3 ARG 16 HD1 ARG 16 -7.853 -6.697 -4.206 135 HE ARG 16 HE ARG 16 -7.047 -8.262 -2.043 136 HH11 ARG 16 HH11 ARG 16 -8.695 -8.711 -5.102 137 HH12 ARG 16 HH12 ARG 16 -8.066 -10.308 -5.350 138 HH21 ARG 16 HH21 ARG 16 -6.195 -10.352 -2.381 139 HH22 ARG 16 HH22 ARG 16 -6.655 -11.243 -3.805 140 H SER 17 HN SER 17 -8.568 -6.393 2.333 141 HA SER 17 HA SER 17 -6.544 -4.637 3.217 142 HB2 SER 17 HB2 SER 17 -6.371 -6.433 5.070 143 HB3 SER 17 HB1 SER 17 -7.894 -5.560 4.890 144 HG SER 17 HG SER 17 -8.213 -7.825 5.068 145 H ASP 18 HN ASP 18 -6.457 -7.881 1.851 146 HA ASP 18 HA ASP 18 -3.754 -8.436 2.451 147 HB2 ASP 18 HB2 ASP 18 -3.943 -10.283 0.974 148 HB3 ASP 18 HB1 ASP 18 -5.538 -10.091 1.689 149 H GLU 19 HN GLU 19 -5.315 -6.698 -0.131 150 HA GLU 19 HA GLU 19 -3.028 -6.515 -1.815 151 HB2 GLU 19 HB2 GLU 19 -5.435 -6.200 -2.525 152 HB3 GLU 19 HB1 GLU 19 -5.376 -4.625 -1.749 153 HG2 GLU 19 HG2 GLU 19 -5.027 -4.366 -4.097 154 HG3 GLU 19 HG1 GLU 19 -3.533 -3.988 -3.242 155 H LEU 20 HN LEU 20 -4.532 -4.363 0.582 156 HA LEU 20 HA LEU 20 -2.635 -2.299 0.417 157 HB2 LEU 20 HB2 LEU 20 -4.659 -1.879 1.603 158 HB3 LEU 20 HB1 LEU 20 -4.375 -3.223 2.693 159 HG LEU 20 HG LEU 20 -2.382 -2.006 3.582 160 HD11 LEU 20 HD11 LEU 20 -2.152 0.362 3.116 161 HD12 LEU 20 HD12 LEU 20 -3.480 0.279 1.960 162 HD13 LEU 20 HD13 LEU 20 -1.976 -0.584 1.639 163 HD21 LEU 20 HD21 LEU 20 -4.932 -0.434 3.823 164 HD22 LEU 20 HD22 LEU 20 -3.623 -0.540 4.994 165 HD23 LEU 20 HD23 LEU 20 -4.626 -1.952 4.661 166 H GLN 21 HN GLN 21 -2.777 -5.155 2.519 167 HA GLN 21 HA GLN 21 -0.460 -4.733 3.992 168 HB2 GLN 21 HB2 GLN 21 -2.096 -6.519 4.463 169 HB3 GLN 21 HB1 GLN 21 -1.597 -7.360 3.003 170 HG2 GLN 21 HG2 GLN 21 0.682 -7.560 3.972 171 HG3 GLN 21 HG1 GLN 21 0.055 -6.868 5.466 172 HE21 GLN 21 HE21 GLN 21 -1.377 -8.073 6.723 173 HE22 GLN 21 HE22 GLN 21 -1.548 -9.781 6.521 174 H ARG 22 HN ARG 22 -0.867 -6.525 0.965 175 HA ARG 22 HA ARG 22 1.802 -7.148 0.471 176 HB2 ARG 22 HB2 ARG 22 0.016 -8.155 -0.795 177 HB3 ARG 22 HB1 ARG 22 -0.489 -6.593 -1.417 178 HG2 ARG 22 HG2 ARG 22 1.718 -6.434 -2.572 179 HG3 ARG 22 HG1 ARG 22 2.027 -8.100 -2.074 180 HD2 ARG 22 HD2 ARG 22 0.104 -8.873 -3.295 181 HD3 ARG 22 HD1 ARG 22 -0.367 -7.220 -3.682 182 HE ARG 22 HE ARG 22 2.242 -8.140 -4.608 183 HH11 ARG 22 HH11 ARG 22 -1.092 -7.362 -5.352 184 HH12 ARG 22 HH12 ARG 22 -0.816 -7.264 -7.063 185 HH21 ARG 22 HH21 ARG 22 2.618 -7.987 -6.839 186 HH22 ARG 22 HH22 ARG 22 1.303 -7.621 -7.912 187 H HIS 23 HN HIS 23 -0.084 -4.295 -0.414 188 HA HIS 23 HA HIS 23 1.922 -3.028 -1.936 189 HB2 HIS 23 HB2 HIS 23 -0.409 -2.393 -2.151 190 HB3 HIS 23 HB1 HIS 23 -0.459 -1.885 -0.467 191 HD1 HIS 23 HD1 HIS 23 0.601 -0.714 -3.876 192 HD2 HIS 23 HD2 HIS 23 0.780 0.535 0.095 193 HE1 HIS 23 HE1 HIS 23 1.315 1.733 -3.916 194 H LYS 24 HN LYS 24 1.038 -2.762 1.494 195 HA LYS 24 HA LYS 24 2.751 -0.676 2.196 196 HB2 LYS 24 HB2 LYS 24 1.829 -3.048 3.810 197 HB3 LYS 24 HB1 LYS 24 2.738 -1.711 4.495 198 HG2 LYS 24 HG2 LYS 24 0.907 -0.186 3.713 199 HG3 LYS 24 HG1 LYS 24 -0.019 -1.630 3.299 200 HD2 LYS 24 HD2 LYS 24 1.047 -0.960 6.043 201 HD3 LYS 24 HD1 LYS 24 -0.621 -0.738 5.512 202 HE2 LYS 24 HE2 LYS 24 -0.860 -3.126 5.169 203 HE3 LYS 24 HE1 LYS 24 0.832 -3.382 5.593 204 HZ1 LYS 24 HZ1 LYS 24 -0.695 -3.870 7.429 205 HZ2 LYS 24 HZ2 LYS 24 -1.216 -2.264 7.427 206 HZ3 LYS 24 HZ3 LYS 24 0.386 -2.629 7.813 207 H ARG 25 HN ARG 25 3.407 -4.000 1.510 208 HA ARG 25 HA ARG 25 5.901 -4.248 2.773 209 HB2 ARG 25 HB2 ARG 25 4.789 -5.640 0.341 210 HB3 ARG 25 HB1 ARG 25 6.261 -6.128 1.169 211 HG2 ARG 25 HG2 ARG 25 5.002 -6.590 3.186 212 HG3 ARG 25 HG1 ARG 25 3.523 -6.024 2.413 213 HD2 ARG 25 HD2 ARG 25 3.739 -7.815 0.740 214 HD3 ARG 25 HD1 ARG 25 5.183 -8.394 1.568 215 HE ARG 25 HE ARG 25 3.106 -8.277 3.431 216 HH11 ARG 25 HH11 ARG 25 3.969 -10.082 0.561 217 HH12 ARG 25 HH12 ARG 25 3.101 -11.505 1.037 218 HH21 ARG 25 HH21 ARG 25 1.974 -11.552 3.044 219 HH22 ARG 25 HH22 ARG 25 1.979 -10.157 4.074 220 H THR 26 HN THR 26 5.011 -2.443 0.000 221 HA THR 26 HA THR 26 7.697 -2.445 -1.100 222 HB THR 26 HB THR 26 5.543 -2.267 -2.505 223 HG1 THR 26 HG1 THR 26 7.995 -1.170 -2.813 224 HG21 THR 26 HG21 THR 26 4.451 -0.464 -1.277 225 HG22 THR 26 HG22 THR 26 4.764 0.023 -2.942 226 HG23 THR 26 HG23 THR 26 5.795 0.617 -1.641 227 H HIS 27 HN HIS 27 5.866 -0.654 1.191 228 HA HIS 27 HA HIS 27 7.599 1.675 1.001 229 HB2 HIS 27 HB2 HIS 27 5.197 1.073 2.724 230 HB3 HIS 27 HB1 HIS 27 6.173 2.525 2.915 231 HD1 HIS 27 HD1 HIS 27 6.500 3.680 0.217 232 HD2 HIS 27 HD2 HIS 27 3.008 1.690 1.327 233 HE1 HIS 27 HE1 HIS 27 4.682 4.464 -1.379 234 H THR 28 HN THR 28 7.014 -1.078 3.086 235 HA THR 28 HA THR 28 9.348 -0.273 4.683 236 HB THR 28 HB THR 28 8.561 -2.128 6.243 237 HG1 THR 28 HG1 THR 28 7.126 -3.219 4.925 238 HG21 THR 28 HG21 THR 28 6.839 -0.714 7.287 239 HG22 THR 28 HG22 THR 28 6.750 0.253 5.814 240 HG23 THR 28 HG23 THR 28 8.233 0.234 6.767 241 H GLY 29 HN GLY 29 10.294 -0.990 2.443 242 HA2 GLY 29 HA2 GLY 29 11.624 -3.478 2.860 243 HA3 GLY 29 HA1 GLY 29 10.415 -3.609 1.588 244 H GLU 30 HN GLU 30 13.197 -1.680 2.624 245 HA GLU 30 HA GLU 30 13.540 -0.466 0.053 246 HB2 GLU 30 HB2 GLU 30 14.251 0.655 2.126 247 HB3 GLU 30 HB1 GLU 30 15.414 -0.627 2.423 248 HG2 GLU 30 HG2 GLU 30 16.615 0.000 0.388 249 HG3 GLU 30 HG1 GLU 30 15.458 1.303 0.118 250 H LYS 31 HN LYS 31 15.368 -2.896 1.900 251 HA LYS 31 HA LYS 31 16.344 -3.965 -0.664 252 HB2 LYS 31 HB2 LYS 31 17.930 -3.819 1.905 253 HB3 LYS 31 HB1 LYS 31 18.487 -4.492 0.383 254 HG2 LYS 31 HG2 LYS 31 18.366 -2.285 -0.647 255 HG3 LYS 31 HG1 LYS 31 17.779 -1.606 0.872 256 HD2 LYS 31 HD2 LYS 31 19.877 -2.344 1.961 257 HD3 LYS 31 HD1 LYS 31 20.460 -2.898 0.392 258 HE2 LYS 31 HE2 LYS 31 20.325 -0.630 -0.477 259 HE3 LYS 31 HE1 LYS 31 19.684 -0.061 1.063 260 HZ1 LYS 31 HZ1 LYS 31 21.743 -0.601 2.130 261 HZ2 LYS 31 HZ2 LYS 31 22.085 0.351 0.773 262 HZ3 LYS 31 HZ3 LYS 31 22.351 -1.316 0.722 263 HN1 NH2 32 HN1 NH2 32 16.626 -4.916 2.731 264 HN2 NH2 32 HN2 NH2 32 15.895 -6.473 2.546 Start of MODEL 2 1 H1 ARG 1 HT1 ARG 1 -13.039 3.656 -2.601 2 H2 ARG 1 HT2 ARG 1 -12.521 4.514 -1.241 3 H3 ARG 1 HT3 ARG 1 -13.874 3.509 -1.138 4 HA ARG 1 HA ARG 1 -12.562 1.570 -1.457 5 HB2 ARG 1 HB2 ARG 1 -10.317 3.557 -1.787 6 HB3 ARG 1 HB1 ARG 1 -10.039 1.851 -1.466 7 HG2 ARG 1 HG2 ARG 1 -11.514 2.947 -3.853 8 HG3 ARG 1 HG1 ARG 1 -9.832 2.416 -3.844 9 HD2 ARG 1 HD2 ARG 1 -10.556 0.160 -3.211 10 HD3 ARG 1 HD1 ARG 1 -12.235 0.695 -3.233 11 HE ARG 1 HE ARG 1 -10.700 1.026 -5.687 12 HH11 ARG 1 HH11 ARG 1 -13.088 -0.813 -3.896 13 HH12 ARG 1 HH12 ARG 1 -13.718 -1.604 -5.304 14 HH21 ARG 1 HH21 ARG 1 -11.532 -0.013 -7.541 15 HH22 ARG 1 HH22 ARG 1 -12.833 -1.152 -7.378 16 HA PRO 2 HA PRO 2 -12.648 2.029 2.933 17 HB2 PRO 2 HB2 PRO 2 -12.228 -0.583 3.574 18 HB3 PRO 2 HB1 PRO 2 -13.780 0.048 3.009 19 HG2 PRO 2 HG2 PRO 2 -11.652 -1.405 1.495 20 HG3 PRO 2 HG1 PRO 2 -13.413 -1.589 1.406 21 HD2 PRO 2 HD2 PRO 2 -11.997 -0.194 -0.428 22 HD3 PRO 2 HD1 PRO 2 -13.656 0.233 0.019 23 H PHE 3 HN PHE 3 -9.904 0.744 1.220 24 HA PHE 3 HA PHE 3 -8.262 1.158 3.631 25 HB2 PHE 3 HB2 PHE 3 -7.750 -0.765 1.346 26 HB3 PHE 3 HB1 PHE 3 -6.686 -0.511 2.722 27 HD1 PHE 3 HD1 PHE 3 -9.677 -2.139 1.512 28 HD2 PHE 3 HD2 PHE 3 -7.410 -1.197 4.983 29 HE1 PHE 3 HE1 PHE 3 -10.879 -3.879 2.765 30 HE2 PHE 3 HE2 PHE 3 -8.608 -2.933 6.244 31 HZ PHE 3 HZ PHE 3 -10.412 -4.220 5.152 32 H NLE 4 HN NLE 4 -6.196 2.105 3.332 33 HA NLE 4 HA NLE 4 -5.520 3.183 0.741 34 HB2 NLE 4 HB1 NLE 4 -6.172 5.008 3.059 35 HB3 NLE 4 HB2 NLE 4 -7.126 4.831 1.594 36 HG2 NLE 4 HG1 NLE 4 -5.261 5.715 0.276 37 HG3 NLE 4 HG2 NLE 4 -4.317 5.907 1.756 38 HD2 NLE 4 HD1 NLE 4 -6.034 7.454 2.622 39 HD3 NLE 4 HD2 NLE 4 -6.917 7.300 1.097 40 HE1 NLE 4 HE1 NLE 4 -4.107 8.349 1.423 41 HE2 NLE 4 HE2 NLE 4 -5.546 9.316 1.110 42 HE3 NLE 4 HE3 NLE 4 -4.971 8.178 -0.107 43 H CYS 5 HN CYS 5 -3.405 3.460 0.509 44 HA CYS 5 HA CYS 5 -1.579 2.736 2.580 45 HB2 CYS 5 HB2 CYS 5 -1.020 2.212 0.298 46 HB3 CYS 5 HB1 CYS 5 -1.188 3.894 -0.184 47 H THR 6 HN THR 6 -0.573 3.997 4.007 48 HA THR 6 HA THR 6 -1.185 6.848 3.961 49 HB THR 6 HB THR 6 -0.213 6.705 6.342 50 HG1 THR 6 HG1 THR 6 0.614 4.816 6.809 51 HG21 THR 6 HG21 THR 6 -2.713 5.168 5.623 52 HG22 THR 6 HG22 THR 6 -2.601 6.904 5.912 53 HG23 THR 6 HG23 THR 6 -2.316 5.771 7.233 54 H TRP 7 HN TRP 7 1.083 5.332 2.448 55 HA TRP 7 HA TRP 7 3.457 6.496 3.573 56 HB2 TRP 7 HB2 TRP 7 3.374 4.370 2.172 57 HB3 TRP 7 HB1 TRP 7 3.177 5.421 0.773 58 HD1 TRP 7 HD1 TRP 7 5.295 6.903 0.040 59 HE1 TRP 7 HE1 TRP 7 7.806 6.679 0.561 60 HE3 TRP 7 HE3 TRP 7 5.003 3.671 3.978 61 HZ2 TRP 7 HZ2 TRP 7 9.446 5.296 2.406 62 HZ3 TRP 7 HZ3 TRP 7 7.087 2.945 5.065 63 HH2 TRP 7 HH2 TRP 7 9.257 3.735 4.295 64 H SER 8 HN SER 8 4.473 8.303 3.013 65 HA SER 8 HA SER 8 3.070 10.509 2.161 66 HB2 SER 8 HB2 SER 8 6.064 10.176 1.948 67 HB3 SER 8 HB1 SER 8 5.163 11.666 2.236 68 HG SER 8 HG SER 8 5.288 11.226 4.276 69 H TYR 9 HN TYR 9 2.513 11.318 0.260 70 HA TYR 9 HA TYR 9 2.483 11.889 -1.928 71 HB2 TYR 9 HB2 TYR 9 5.217 10.646 -1.892 72 HB3 TYR 9 HB1 TYR 9 4.494 11.257 -3.374 73 HD1 TYR 9 HD1 TYR 9 5.649 12.230 0.009 74 HD2 TYR 9 HD2 TYR 9 4.448 13.571 -3.845 75 HE1 TYR 9 HE1 TYR 9 6.432 14.494 0.558 76 HE2 TYR 9 HE2 TYR 9 5.226 15.836 -3.307 77 HH TYR 9 HH TYR 9 7.152 16.516 -0.561 78 H CYS 10 HN CYS 10 2.609 8.695 -0.870 79 HA CYS 10 HA CYS 10 2.029 7.559 -3.469 80 HB2 CYS 10 HB2 CYS 10 3.352 6.299 -1.796 81 HB3 CYS 10 HB1 CYS 10 1.951 6.276 -0.737 82 H GLY 11 HN GLY 11 0.310 7.341 -0.348 83 HA2 GLY 11 HA2 GLY 11 -1.936 7.235 0.128 84 HA3 GLY 11 HA1 GLY 11 -2.050 8.578 -0.996 85 H LYS 12 HN LYS 12 -1.260 5.167 -1.588 86 HA LYS 12 HA LYS 12 -3.135 5.142 -3.781 87 HB2 LYS 12 HB2 LYS 12 -0.830 4.097 -3.837 88 HB3 LYS 12 HB1 LYS 12 -1.452 2.852 -2.764 89 HG2 LYS 12 HG2 LYS 12 -2.935 2.045 -4.403 90 HG3 LYS 12 HG1 LYS 12 -2.689 3.460 -5.429 91 HD2 LYS 12 HD2 LYS 12 -0.353 2.795 -5.771 92 HD3 LYS 12 HD1 LYS 12 -0.612 1.373 -4.763 93 HE2 LYS 12 HE2 LYS 12 -2.261 0.528 -6.338 94 HE3 LYS 12 HE1 LYS 12 -2.080 1.975 -7.329 95 HZ1 LYS 12 HZ1 LYS 12 0.040 -0.033 -6.786 96 HZ2 LYS 12 HZ2 LYS 12 0.230 1.363 -7.721 97 HZ3 LYS 12 HZ3 LYS 12 -0.817 0.139 -8.234 98 H ARG 13 HN ARG 13 -5.166 4.436 -3.669 99 HA ARG 13 HA ARG 13 -6.134 3.425 -1.125 100 HB2 ARG 13 HB2 ARG 13 -7.575 4.285 -3.634 101 HB3 ARG 13 HB1 ARG 13 -8.395 3.641 -2.224 102 HG2 ARG 13 HG2 ARG 13 -8.609 5.937 -1.989 103 HG3 ARG 13 HG1 ARG 13 -7.255 5.537 -0.931 104 HD2 ARG 13 HD2 ARG 13 -5.681 6.251 -2.636 105 HD3 ARG 13 HD1 ARG 13 -7.007 6.579 -3.751 106 HE ARG 13 HE ARG 13 -7.387 8.060 -1.384 107 HH11 ARG 13 HH11 ARG 13 -5.331 7.943 -4.212 108 HH12 ARG 13 HH12 ARG 13 -4.965 9.638 -4.178 109 HH21 ARG 13 HH21 ARG 13 -6.907 10.300 -1.331 110 HH22 ARG 13 HH22 ARG 13 -5.865 10.982 -2.540 111 H PHE 14 HN PHE 14 -7.327 1.517 -0.838 112 HA PHE 14 HA PHE 14 -7.265 -0.439 -3.025 113 HB2 PHE 14 HB2 PHE 14 -6.180 -0.930 -0.242 114 HB3 PHE 14 HB1 PHE 14 -6.416 -2.173 -1.469 115 HD1 PHE 14 HD1 PHE 14 -4.241 0.331 -0.186 116 HD2 PHE 14 HD2 PHE 14 -5.159 -1.951 -3.647 117 HE1 PHE 14 HE1 PHE 14 -2.014 0.828 -1.103 118 HE2 PHE 14 HE2 PHE 14 -2.936 -1.463 -4.568 119 HZ PHE 14 HZ PHE 14 -1.365 -0.073 -3.292 120 H THR 15 HN THR 15 -8.444 -2.501 -2.293 121 HA THR 15 HA THR 15 -10.867 -1.627 -0.866 122 HB THR 15 HB THR 15 -11.165 -1.849 -3.330 123 HG1 THR 15 HG1 THR 15 -12.626 -3.715 -1.739 124 HG21 THR 15 HG21 THR 15 -10.715 -4.785 -2.809 125 HG22 THR 15 HG22 THR 15 -9.632 -3.725 -3.710 126 HG23 THR 15 HG23 THR 15 -11.248 -4.071 -4.328 127 H ARG 16 HN ARG 16 -8.312 -3.823 -0.934 128 HA ARG 16 HA ARG 16 -9.700 -5.453 1.090 129 HB2 ARG 16 HB2 ARG 16 -7.758 -6.428 -1.010 130 HB3 ARG 16 HB1 ARG 16 -8.278 -7.386 0.369 131 HG2 ARG 16 HG2 ARG 16 -10.580 -7.289 -0.420 132 HG3 ARG 16 HG1 ARG 16 -10.071 -6.306 -1.792 133 HD2 ARG 16 HD2 ARG 16 -8.672 -8.133 -2.596 134 HD3 ARG 16 HD1 ARG 16 -9.136 -9.112 -1.206 135 HE ARG 16 HE ARG 16 -11.492 -8.404 -2.434 136 HH11 ARG 16 HH11 ARG 16 -8.592 -10.121 -3.353 137 HH12 ARG 16 HH12 ARG 16 -9.403 -11.158 -4.480 138 HH21 ARG 16 HH21 ARG 16 -12.579 -9.772 -3.909 139 HH22 ARG 16 HH22 ARG 16 -11.680 -10.963 -4.796 140 H SER 17 HN SER 17 -8.421 -6.217 2.810 141 HA SER 17 HA SER 17 -6.478 -4.325 3.661 142 HB2 SER 17 HB2 SER 17 -6.284 -5.887 5.644 143 HB3 SER 17 HB1 SER 17 -7.907 -5.282 5.318 144 HG SER 17 HG SER 17 -7.532 -7.664 5.711 145 H ASP 18 HN ASP 18 -6.298 -7.753 2.745 146 HA ASP 18 HA ASP 18 -3.516 -8.044 3.069 147 HB2 ASP 18 HB2 ASP 18 -3.728 -10.028 1.652 148 HB3 ASP 18 HB1 ASP 18 -5.038 -9.965 2.823 149 H GLU 19 HN GLU 19 -5.478 -6.815 0.500 150 HA GLU 19 HA GLU 19 -3.578 -6.641 -1.550 151 HB2 GLU 19 HB2 GLU 19 -5.968 -6.384 -1.919 152 HB3 GLU 19 HB1 GLU 19 -5.996 -4.946 -0.917 153 HG2 GLU 19 HG2 GLU 19 -4.596 -3.793 -2.553 154 HG3 GLU 19 HG1 GLU 19 -4.613 -5.238 -3.565 155 H LEU 20 HN LEU 20 -4.573 -4.275 0.911 156 HA LEU 20 HA LEU 20 -2.659 -2.311 0.235 157 HB2 LEU 20 HB2 LEU 20 -4.549 -1.633 1.485 158 HB3 LEU 20 HB1 LEU 20 -4.263 -2.844 2.718 159 HG LEU 20 HG LEU 20 -2.234 -1.621 3.428 160 HD11 LEU 20 HD11 LEU 20 -3.151 0.524 1.526 161 HD12 LEU 20 HD12 LEU 20 -1.789 -0.556 1.231 162 HD13 LEU 20 HD13 LEU 20 -1.746 0.568 2.587 163 HD21 LEU 20 HD21 LEU 20 -4.379 -1.221 4.526 164 HD22 LEU 20 HD22 LEU 20 -4.739 0.050 3.359 165 HD23 LEU 20 HD23 LEU 20 -3.393 0.240 4.484 166 H GLN 21 HN GLN 21 -2.634 -4.904 2.669 167 HA GLN 21 HA GLN 21 -0.216 -4.226 3.912 168 HB2 GLN 21 HB2 GLN 21 -1.449 -6.958 3.508 169 HB3 GLN 21 HB1 GLN 21 -0.110 -6.622 4.594 170 HG2 GLN 21 HG2 GLN 21 -2.829 -5.357 4.831 171 HG3 GLN 21 HG1 GLN 21 -2.331 -6.808 5.696 172 HE21 GLN 21 HE21 GLN 21 -2.602 -5.866 7.683 173 HE22 GLN 21 HE22 GLN 21 -1.536 -4.652 8.300 174 H ARG 22 HN ARG 22 -0.868 -6.379 1.190 175 HA ARG 22 HA ARG 22 1.731 -7.208 0.623 176 HB2 ARG 22 HB2 ARG 22 -0.350 -8.123 -0.387 177 HB3 ARG 22 HB1 ARG 22 -0.511 -6.650 -1.329 178 HG2 ARG 22 HG2 ARG 22 1.742 -7.194 -2.326 179 HG3 ARG 22 HG1 ARG 22 1.591 -8.778 -1.559 180 HD2 ARG 22 HD2 ARG 22 -0.204 -7.552 -3.639 181 HD3 ARG 22 HD1 ARG 22 0.790 -8.997 -3.788 182 HE ARG 22 HE ARG 22 -0.725 -10.058 -2.160 183 HH11 ARG 22 HH11 ARG 22 -1.844 -7.175 -3.815 184 HH12 ARG 22 HH12 ARG 22 -3.520 -7.601 -3.685 185 HH21 ARG 22 HH21 ARG 22 -2.943 -10.606 -1.980 186 HH22 ARG 22 HH22 ARG 22 -4.144 -9.539 -2.632 187 H HIS 23 HN HIS 23 -0.106 -4.430 -0.563 188 HA HIS 23 HA HIS 23 1.832 -3.367 -2.269 189 HB2 HIS 23 HB2 HIS 23 -0.372 -2.514 -2.462 190 HB3 HIS 23 HB1 HIS 23 -0.450 -2.114 -0.748 191 HD1 HIS 23 HD1 HIS 23 0.769 -0.757 -4.043 192 HD2 HIS 23 HD2 HIS 23 0.818 0.244 0.006 193 HE1 HIS 23 HE1 HIS 23 1.650 1.631 -3.890 194 H LYS 24 HN LYS 24 1.218 -2.685 1.177 195 HA LYS 24 HA LYS 24 3.050 -0.603 1.466 196 HB2 LYS 24 HB2 LYS 24 2.185 -2.645 3.509 197 HB3 LYS 24 HB1 LYS 24 3.067 -1.171 3.884 198 HG2 LYS 24 HG2 LYS 24 1.158 0.105 2.853 199 HG3 LYS 24 HG1 LYS 24 0.278 -1.422 2.791 200 HD2 LYS 24 HD2 LYS 24 -0.368 -0.220 4.775 201 HD3 LYS 24 HD1 LYS 24 0.568 -1.644 5.239 202 HE2 LYS 24 HE2 LYS 24 2.547 -0.270 5.552 203 HE3 LYS 24 HE1 LYS 24 1.671 1.159 5.009 204 HZ1 LYS 24 HZ1 LYS 24 0.218 0.953 6.913 205 HZ2 LYS 24 HZ2 LYS 24 1.827 1.050 7.416 206 HZ3 LYS 24 HZ3 LYS 24 1.028 -0.438 7.426 207 H ARG 25 HN ARG 25 3.583 -4.010 1.240 208 HA ARG 25 HA ARG 25 6.142 -4.092 2.428 209 HB2 ARG 25 HB2 ARG 25 4.861 -5.894 0.376 210 HB3 ARG 25 HB1 ARG 25 6.388 -6.244 1.177 211 HG2 ARG 25 HG2 ARG 25 5.225 -6.206 3.348 212 HG3 ARG 25 HG1 ARG 25 3.703 -5.933 2.503 213 HD2 ARG 25 HD2 ARG 25 3.906 -8.269 3.047 214 HD3 ARG 25 HD1 ARG 25 4.032 -8.063 1.301 215 HE ARG 25 HE ARG 25 6.613 -8.037 2.120 216 HH11 ARG 25 HH11 ARG 25 3.950 -10.244 2.651 217 HH12 ARG 25 HH12 ARG 25 4.969 -11.640 2.786 218 HH21 ARG 25 HH21 ARG 25 7.244 -11.435 2.574 219 HH22 ARG 25 HH22 ARG 25 7.957 -9.880 2.279 220 H THR 26 HN THR 26 5.062 -2.842 -0.576 221 HA THR 26 HA THR 26 7.571 -3.161 -1.941 222 HB THR 26 HB THR 26 5.228 -2.878 -3.026 223 HG1 THR 26 HG1 THR 26 7.608 -2.603 -3.915 224 HG21 THR 26 HG21 THR 26 4.576 -0.788 -1.970 225 HG22 THR 26 HG22 THR 26 4.732 -0.552 -3.710 226 HG23 THR 26 HG23 THR 26 6.001 0.017 -2.628 227 H HIS 27 HN HIS 27 6.343 -1.000 0.399 228 HA HIS 27 HA HIS 27 8.302 1.065 -0.252 229 HB2 HIS 27 HB2 HIS 27 6.271 0.908 1.977 230 HB3 HIS 27 HB1 HIS 27 7.374 2.251 1.727 231 HD1 HIS 27 HD1 HIS 27 7.017 3.368 -0.888 232 HD2 HIS 27 HD2 HIS 27 3.879 1.353 0.980 233 HE1 HIS 27 HE1 HIS 27 4.860 4.193 -1.979 234 H THR 28 HN THR 28 7.366 -0.598 2.752 235 HA THR 28 HA THR 28 10.206 -0.518 3.531 236 HB THR 28 HB THR 28 8.885 1.208 4.701 237 HG1 THR 28 HG1 THR 28 9.950 0.843 6.515 238 HG21 THR 28 HG21 THR 28 7.221 0.515 6.390 239 HG22 THR 28 HG22 THR 28 7.339 -1.141 5.797 240 HG23 THR 28 HG23 THR 28 6.716 0.129 4.746 241 H GLY 29 HN GLY 29 8.181 -2.643 2.483 242 HA2 GLY 29 HA2 GLY 29 7.962 -4.599 4.531 243 HA3 GLY 29 HA1 GLY 29 7.868 -4.911 2.801 244 H GLU 30 HN GLU 30 10.491 -3.710 2.329 245 HA GLU 30 HA GLU 30 12.136 -5.972 3.182 246 HB2 GLU 30 HB2 GLU 30 13.697 -5.116 1.391 247 HB3 GLU 30 HB1 GLU 30 12.130 -5.668 0.814 248 HG2 GLU 30 HG2 GLU 30 11.381 -3.286 0.820 249 HG3 GLU 30 HG1 GLU 30 13.043 -2.827 1.183 250 H LYS 31 HN LYS 31 11.385 -3.414 4.709 251 HA LYS 31 HA LYS 31 14.127 -2.779 5.548 252 HB2 LYS 31 HB2 LYS 31 11.907 -0.753 5.200 253 HB3 LYS 31 HB1 LYS 31 13.499 -0.419 5.861 254 HG2 LYS 31 HG2 LYS 31 14.503 -1.032 3.702 255 HG3 LYS 31 HG1 LYS 31 12.888 -1.308 3.049 256 HD2 LYS 31 HD2 LYS 31 13.607 0.877 2.371 257 HD3 LYS 31 HD1 LYS 31 12.342 1.068 3.585 258 HE2 LYS 31 HE2 LYS 31 14.154 2.634 3.991 259 HE3 LYS 31 HE1 LYS 31 14.056 1.455 5.298 260 HZ1 LYS 31 HZ1 LYS 31 16.342 1.853 4.601 261 HZ2 LYS 31 HZ2 LYS 31 15.973 1.348 3.031 262 HZ3 LYS 31 HZ3 LYS 31 15.894 0.250 4.311 263 HN1 NH2 32 HN1 NH2 32 11.108 -1.380 6.686 264 HN2 NH2 32 HN2 NH2 32 11.151 -2.098 8.258 Start of MODEL 3 1 H1 ARG 1 HT1 ARG 1 -12.740 5.798 -0.347 2 H2 ARG 1 HT2 ARG 1 -12.881 5.692 1.334 3 H3 ARG 1 HT3 ARG 1 -13.599 4.520 0.354 4 HA ARG 1 HA ARG 1 -11.430 3.792 -0.408 5 HB2 ARG 1 HB2 ARG 1 -10.418 5.783 1.633 6 HB3 ARG 1 HB1 ARG 1 -9.424 4.645 0.734 7 HG2 ARG 1 HG2 ARG 1 -9.880 5.760 -1.323 8 HG3 ARG 1 HG1 ARG 1 -11.096 6.785 -0.560 9 HD2 ARG 1 HD2 ARG 1 -9.328 7.775 0.852 10 HD3 ARG 1 HD1 ARG 1 -8.132 6.791 0.009 11 HE ARG 1 HE ARG 1 -9.139 8.034 -2.053 12 HH11 ARG 1 HH11 ARG 1 -8.536 9.385 1.121 13 HH12 ARG 1 HH12 ARG 1 -8.232 10.985 0.524 14 HH21 ARG 1 HH21 ARG 1 -8.741 10.148 -2.844 15 HH22 ARG 1 HH22 ARG 1 -8.342 11.416 -1.729 16 HA PRO 2 HA PRO 2 -12.738 1.228 3.120 17 HB2 PRO 2 HB2 PRO 2 -11.436 -0.854 1.467 18 HB3 PRO 2 HB1 PRO 2 -13.067 -0.818 2.150 19 HG2 PRO 2 HG2 PRO 2 -12.678 -0.475 -0.466 20 HG3 PRO 2 HG1 PRO 2 -13.910 0.458 0.402 21 HD2 PRO 2 HD2 PRO 2 -11.163 1.300 -0.464 22 HD3 PRO 2 HD1 PRO 2 -12.696 2.190 -0.558 23 H PHE 3 HN PHE 3 -9.666 0.864 1.397 24 HA PHE 3 HA PHE 3 -8.263 1.000 3.971 25 HB2 PHE 3 HB2 PHE 3 -7.609 -0.936 1.727 26 HB3 PHE 3 HB1 PHE 3 -6.662 -0.715 3.192 27 HD1 PHE 3 HD1 PHE 3 -9.618 -2.216 1.728 28 HD2 PHE 3 HD2 PHE 3 -7.550 -1.442 5.364 29 HE1 PHE 3 HE1 PHE 3 -11.011 -3.890 2.871 30 HE2 PHE 3 HE2 PHE 3 -8.937 -3.116 6.514 31 HZ PHE 3 HZ PHE 3 -10.671 -4.343 5.266 32 H NLE 4 HN NLE 4 -6.195 2.018 3.818 33 HA NLE 4 HA NLE 4 -5.576 3.213 1.226 34 HB2 NLE 4 HB1 NLE 4 -5.831 4.888 3.721 35 HB3 NLE 4 HB2 NLE 4 -7.116 4.726 2.534 36 HG2 NLE 4 HG1 NLE 4 -5.673 5.688 0.823 37 HG3 NLE 4 HG2 NLE 4 -4.369 5.841 2.004 38 HD2 NLE 4 HD1 NLE 4 -5.724 7.374 3.333 39 HD3 NLE 4 HD2 NLE 4 -7.065 7.195 2.189 40 HE1 NLE 4 HE1 NLE 4 -5.816 9.247 1.758 41 HE2 NLE 4 HE2 NLE 4 -5.663 8.122 0.408 42 HE3 NLE 4 HE3 NLE 4 -4.335 8.315 1.553 43 H CYS 5 HN CYS 5 -3.504 3.365 0.835 44 HA CYS 5 HA CYS 5 -1.537 2.308 2.540 45 HB2 CYS 5 HB2 CYS 5 -0.868 2.173 0.351 46 HB3 CYS 5 HB1 CYS 5 -1.562 3.734 -0.068 47 H THR 6 HN THR 6 -2.351 5.633 1.684 48 HA THR 6 HA THR 6 -2.190 7.586 2.808 49 HB THR 6 HB THR 6 -1.322 6.100 5.277 50 HG1 THR 6 HG1 THR 6 -3.092 4.940 4.816 51 HG21 THR 6 HG21 THR 6 -2.651 7.820 6.407 52 HG22 THR 6 HG22 THR 6 -3.083 8.518 4.846 53 HG23 THR 6 HG23 THR 6 -1.407 8.553 5.392 54 H TRP 7 HN TRP 7 0.455 5.635 2.268 55 HA TRP 7 HA TRP 7 2.534 6.990 3.607 56 HB2 TRP 7 HB2 TRP 7 2.567 4.717 2.373 57 HB3 TRP 7 HB1 TRP 7 2.837 5.668 0.921 58 HD1 TRP 7 HD1 TRP 7 5.110 7.403 1.195 59 HE1 TRP 7 HE1 TRP 7 7.423 6.741 2.115 60 HE3 TRP 7 HE3 TRP 7 3.758 3.243 3.815 61 HZ2 TRP 7 HZ2 TRP 7 8.524 4.694 3.729 62 HZ3 TRP 7 HZ3 TRP 7 5.498 1.980 5.013 63 HH2 TRP 7 HH2 TRP 7 7.827 2.691 4.968 64 H SER 8 HN SER 8 3.707 8.758 3.076 65 HA SER 8 HA SER 8 2.587 10.757 1.497 66 HB2 SER 8 HB2 SER 8 4.197 11.100 3.376 67 HB3 SER 8 HB1 SER 8 5.486 10.526 2.323 68 HG SER 8 HG SER 8 5.405 12.775 2.275 69 H TYR 9 HN TYR 9 3.016 11.558 -0.507 70 HA TYR 9 HA TYR 9 3.513 11.558 -2.711 71 HB2 TYR 9 HB2 TYR 9 5.945 9.977 -1.861 72 HB3 TYR 9 HB1 TYR 9 5.717 10.730 -3.436 73 HD1 TYR 9 HD1 TYR 9 6.922 11.177 -0.121 74 HD2 TYR 9 HD2 TYR 9 5.359 13.285 -3.467 75 HE1 TYR 9 HE1 TYR 9 7.913 13.256 0.732 76 HE2 TYR 9 HE2 TYR 9 6.345 15.369 -2.621 77 HH TYR 9 HH TYR 9 7.127 16.328 -0.516 78 H CYS 10 HN CYS 10 2.039 9.301 -1.383 79 HA CYS 10 HA CYS 10 1.956 7.639 -3.785 80 HB2 CYS 10 HB2 CYS 10 3.348 6.504 -2.055 81 HB3 CYS 10 HB1 CYS 10 1.955 6.516 -0.986 82 H GLY 11 HN GLY 11 0.362 7.570 -0.589 83 HA2 GLY 11 HA2 GLY 11 -1.862 7.546 -0.010 84 HA3 GLY 11 HA1 GLY 11 -2.007 8.826 -1.201 85 H LYS 12 HN LYS 12 -1.348 5.346 -1.566 86 HA LYS 12 HA LYS 12 -3.314 5.219 -3.684 87 HB2 LYS 12 HB2 LYS 12 -1.085 4.099 -3.853 88 HB3 LYS 12 HB1 LYS 12 -1.581 3.007 -2.567 89 HG2 LYS 12 HG2 LYS 12 -3.278 2.050 -3.923 90 HG3 LYS 12 HG1 LYS 12 -3.065 3.286 -5.165 91 HD2 LYS 12 HD2 LYS 12 -0.779 2.457 -5.563 92 HD3 LYS 12 HD1 LYS 12 -1.045 1.194 -4.362 93 HE2 LYS 12 HE2 LYS 12 -1.368 0.319 -6.609 94 HE3 LYS 12 HE1 LYS 12 -2.884 0.303 -5.712 95 HZ1 LYS 12 HZ1 LYS 12 -3.571 2.289 -6.860 96 HZ2 LYS 12 HZ2 LYS 12 -3.153 1.101 -7.988 97 HZ3 LYS 12 HZ3 LYS 12 -2.093 2.381 -7.676 98 H ARG 13 HN ARG 13 -5.223 4.116 -3.635 99 HA ARG 13 HA ARG 13 -6.202 3.371 -0.970 100 HB2 ARG 13 HB2 ARG 13 -8.417 3.750 -1.819 101 HB3 ARG 13 HB1 ARG 13 -7.419 5.114 -2.304 102 HG2 ARG 13 HG2 ARG 13 -7.147 4.051 -4.533 103 HG3 ARG 13 HG1 ARG 13 -8.282 2.803 -4.024 104 HD2 ARG 13 HD2 ARG 13 -9.984 4.542 -3.650 105 HD3 ARG 13 HD1 ARG 13 -8.846 5.757 -4.231 106 HE ARG 13 HE ARG 13 -8.888 4.090 -6.300 107 HH11 ARG 13 HH11 ARG 13 -11.526 5.385 -4.400 108 HH12 ARG 13 HH12 ARG 13 -12.664 5.335 -5.706 109 HH21 ARG 13 HH21 ARG 13 -10.381 4.028 -8.033 110 HH22 ARG 13 HH22 ARG 13 -12.011 4.569 -7.780 111 H PHE 14 HN PHE 14 -7.423 1.455 -0.661 112 HA PHE 14 HA PHE 14 -7.314 -0.559 -2.789 113 HB2 PHE 14 HB2 PHE 14 -6.380 -1.040 0.055 114 HB3 PHE 14 HB1 PHE 14 -6.506 -2.261 -1.209 115 HD1 PHE 14 HD1 PHE 14 -4.542 0.410 0.181 116 HD2 PHE 14 HD2 PHE 14 -5.029 -2.146 -3.178 117 HE1 PHE 14 HE1 PHE 14 -2.266 0.954 -0.562 118 HE2 PHE 14 HE2 PHE 14 -2.752 -1.607 -3.923 119 HZ PHE 14 HZ PHE 14 -1.374 -0.056 -2.610 120 H THR 15 HN THR 15 -8.809 -2.274 -2.516 121 HA THR 15 HA THR 15 -11.119 -1.501 -0.899 122 HB THR 15 HB THR 15 -12.306 -3.224 -2.348 123 HG1 THR 15 HG1 THR 15 -10.874 -4.402 -3.425 124 HG21 THR 15 HG21 THR 15 -11.045 -0.827 -3.683 125 HG22 THR 15 HG22 THR 15 -12.529 -0.824 -2.731 126 HG23 THR 15 HG23 THR 15 -12.467 -1.689 -4.265 127 H ARG 16 HN ARG 16 -8.574 -3.734 -0.999 128 HA ARG 16 HA ARG 16 -9.877 -5.277 1.127 129 HB2 ARG 16 HB2 ARG 16 -9.040 -7.369 0.248 130 HB3 ARG 16 HB1 ARG 16 -10.004 -6.573 -0.981 131 HG2 ARG 16 HG2 ARG 16 -8.037 -5.890 -2.164 132 HG3 ARG 16 HG1 ARG 16 -7.004 -6.489 -0.865 133 HD2 ARG 16 HD2 ARG 16 -8.785 -8.141 -2.653 134 HD3 ARG 16 HD1 ARG 16 -7.025 -8.060 -2.710 135 HE ARG 16 HE ARG 16 -8.046 -8.873 -0.150 136 HH11 ARG 16 HH11 ARG 16 -7.125 -9.965 -3.342 137 HH12 ARG 16 HH12 ARG 16 -6.852 -11.604 -2.841 138 HH21 ARG 16 HH21 ARG 16 -7.661 -11.018 0.524 139 HH22 ARG 16 HH22 ARG 16 -7.154 -12.202 -0.637 140 H SER 17 HN SER 17 -8.524 -6.037 2.732 141 HA SER 17 HA SER 17 -6.404 -4.240 3.293 142 HB2 SER 17 HB2 SER 17 -6.174 -5.658 5.381 143 HB3 SER 17 HB1 SER 17 -7.767 -4.956 5.104 144 HG SER 17 HG SER 17 -7.212 -7.475 5.492 145 H ASP 18 HN ASP 18 -6.498 -7.553 2.154 146 HA ASP 18 HA ASP 18 -3.800 -8.204 2.669 147 HB2 ASP 18 HB2 ASP 18 -5.780 -9.246 0.653 148 HB3 ASP 18 HB1 ASP 18 -4.128 -9.845 0.727 149 H GLU 19 HN GLU 19 -5.381 -6.514 0.054 150 HA GLU 19 HA GLU 19 -3.171 -6.464 -1.721 151 HB2 GLU 19 HB2 GLU 19 -5.699 -5.904 -2.123 152 HB3 GLU 19 HB1 GLU 19 -5.225 -4.285 -1.636 153 HG2 GLU 19 HG2 GLU 19 -5.167 -4.420 -4.008 154 HG3 GLU 19 HG1 GLU 19 -3.510 -4.312 -3.414 155 H LEU 20 HN LEU 20 -4.408 -4.248 0.729 156 HA LEU 20 HA LEU 20 -2.472 -2.244 0.472 157 HB2 LEU 20 HB2 LEU 20 -4.451 -1.803 1.725 158 HB3 LEU 20 HB1 LEU 20 -4.144 -3.147 2.805 159 HG LEU 20 HG LEU 20 -2.181 -1.954 3.710 160 HD11 LEU 20 HD11 LEU 20 -1.667 -0.613 1.724 161 HD12 LEU 20 HD12 LEU 20 -1.820 0.379 3.173 162 HD13 LEU 20 HD13 LEU 20 -3.132 0.334 1.996 163 HD21 LEU 20 HD21 LEU 20 -3.425 -0.286 4.966 164 HD22 LEU 20 HD22 LEU 20 -4.368 -1.766 4.792 165 HD23 LEU 20 HD23 LEU 20 -4.738 -0.363 3.791 166 H GLN 21 HN GLN 21 -2.536 -5.182 2.460 167 HA GLN 21 HA GLN 21 -0.145 -4.736 3.843 168 HB2 GLN 21 HB2 GLN 21 -1.546 -7.285 3.053 169 HB3 GLN 21 HB1 GLN 21 -0.077 -7.279 4.021 170 HG2 GLN 21 HG2 GLN 21 -2.708 -6.006 4.742 171 HG3 GLN 21 HG1 GLN 21 -2.010 -7.463 5.448 172 HE21 GLN 21 HE21 GLN 21 -0.224 -7.278 6.815 173 HE22 GLN 21 HE22 GLN 21 0.191 -5.777 7.572 174 H ARG 22 HN ARG 22 -0.707 -6.468 0.794 175 HA ARG 22 HA ARG 22 1.939 -7.190 0.236 176 HB2 ARG 22 HB2 ARG 22 -0.243 -6.382 -1.700 177 HB3 ARG 22 HB1 ARG 22 1.234 -7.225 -2.137 178 HG2 ARG 22 HG2 ARG 22 0.562 -9.174 -0.951 179 HG3 ARG 22 HG1 ARG 22 -0.809 -8.326 -0.226 180 HD2 ARG 22 HD2 ARG 22 -1.766 -8.010 -2.468 181 HD3 ARG 22 HD1 ARG 22 -0.419 -8.907 -3.159 182 HE ARG 22 HE ARG 22 -1.372 -10.695 -1.443 183 HH11 ARG 22 HH11 ARG 22 -3.074 -8.593 -3.674 184 HH12 ARG 22 HH12 ARG 22 -4.341 -9.741 -3.985 185 HH21 ARG 22 HH21 ARG 22 -3.055 -12.203 -1.837 186 HH22 ARG 22 HH22 ARG 22 -4.331 -11.791 -2.937 187 H HIS 23 HN HIS 23 0.130 -4.272 -0.402 188 HA HIS 23 HA HIS 23 2.085 -2.981 -1.981 189 HB2 HIS 23 HB2 HIS 23 -0.254 -2.378 -2.137 190 HB3 HIS 23 HB1 HIS 23 -0.282 -1.912 -0.439 191 HD1 HIS 23 HD1 HIS 23 0.676 -0.641 -3.831 192 HD2 HIS 23 HD2 HIS 23 0.951 0.506 0.166 193 HE1 HIS 23 HE1 HIS 23 1.410 1.799 -3.823 194 H LYS 24 HN LYS 24 1.276 -2.790 1.472 195 HA LYS 24 HA LYS 24 3.059 -0.763 2.201 196 HB2 LYS 24 HB2 LYS 24 2.102 -3.177 3.742 197 HB3 LYS 24 HB1 LYS 24 3.047 -1.882 4.464 198 HG2 LYS 24 HG2 LYS 24 1.301 -0.293 4.047 199 HG3 LYS 24 HG1 LYS 24 0.380 -1.483 3.126 200 HD2 LYS 24 HD2 LYS 24 -0.539 -1.228 5.367 201 HD3 LYS 24 HD1 LYS 24 0.121 -2.846 5.137 202 HE2 LYS 24 HE2 LYS 24 2.159 -2.172 6.325 203 HE3 LYS 24 HE1 LYS 24 1.480 -0.564 6.572 204 HZ1 LYS 24 HZ1 LYS 24 0.384 -3.111 7.636 205 HZ2 LYS 24 HZ2 LYS 24 -0.332 -1.590 7.828 206 HZ3 LYS 24 HZ3 LYS 24 1.172 -1.910 8.528 207 H ARG 25 HN ARG 25 3.523 -4.195 1.695 208 HA ARG 25 HA ARG 25 6.175 -4.306 2.689 209 HB2 ARG 25 HB2 ARG 25 4.702 -6.121 0.783 210 HB3 ARG 25 HB1 ARG 25 6.259 -6.494 1.512 211 HG2 ARG 25 HG2 ARG 25 5.239 -6.408 3.731 212 HG3 ARG 25 HG1 ARG 25 3.682 -6.027 2.997 213 HD2 ARG 25 HD2 ARG 25 3.781 -8.378 3.545 214 HD3 ARG 25 HD1 ARG 25 3.750 -8.168 1.795 215 HE ARG 25 HE ARG 25 6.420 -8.314 2.576 216 HH11 ARG 25 HH11 ARG 25 3.581 -10.359 2.518 217 HH12 ARG 25 HH12 ARG 25 4.488 -11.832 2.370 218 HH21 ARG 25 HH21 ARG 25 6.783 -11.773 2.303 219 HH22 ARG 25 HH22 ARG 25 7.621 -10.254 2.386 220 H THR 26 HN THR 26 4.844 -3.016 -0.142 221 HA THR 26 HA THR 26 7.145 -3.368 -1.821 222 HB THR 26 HB THR 26 4.888 -1.380 -2.150 223 HG1 THR 26 HG1 THR 26 4.710 -3.990 -2.131 224 HG21 THR 26 HG21 THR 26 6.793 -2.603 -4.150 225 HG22 THR 26 HG22 THR 26 6.849 -0.944 -3.556 226 HG23 THR 26 HG23 THR 26 5.479 -1.488 -4.524 227 H HIS 27 HN HIS 27 5.870 -0.816 0.286 228 HA HIS 27 HA HIS 27 7.827 1.127 -0.404 229 HB2 HIS 27 HB2 HIS 27 5.999 0.845 1.971 230 HB3 HIS 27 HB1 HIS 27 7.180 2.143 1.860 231 HD1 HIS 27 HD1 HIS 27 6.827 3.815 -0.291 232 HD2 HIS 27 HD2 HIS 27 3.666 1.301 0.742 233 HE1 HIS 27 HE1 HIS 27 4.740 4.774 -1.403 234 H THR 28 HN THR 28 7.589 -1.305 2.135 235 HA THR 28 HA THR 28 10.030 -0.580 3.400 236 HB THR 28 HB THR 28 9.797 -3.038 4.282 237 HG1 THR 28 HG1 THR 28 7.082 -2.783 3.790 238 HG21 THR 28 HG21 THR 28 8.146 -2.278 5.942 239 HG22 THR 28 HG22 THR 28 7.767 -0.892 4.918 240 HG23 THR 28 HG23 THR 28 9.372 -1.049 5.630 241 H GLY 29 HN GLY 29 9.257 -2.300 0.556 242 HA2 GLY 29 HA2 GLY 29 11.727 -3.762 0.359 243 HA3 GLY 29 HA1 GLY 29 10.568 -3.494 -0.937 244 H GLU 30 HN GLU 30 10.471 -0.719 -0.964 245 HA GLU 30 HA GLU 30 12.887 -0.060 -2.349 246 HB2 GLU 30 HB2 GLU 30 10.603 1.724 -1.469 247 HB3 GLU 30 HB1 GLU 30 11.880 2.188 -2.583 248 HG2 GLU 30 HG2 GLU 30 11.108 0.456 -4.151 249 HG3 GLU 30 HG1 GLU 30 9.803 0.056 -3.033 250 H LYS 31 HN LYS 31 11.395 0.958 0.691 251 HA LYS 31 HA LYS 31 13.919 2.258 1.463 252 HB2 LYS 31 HB2 LYS 31 11.154 2.672 2.621 253 HB3 LYS 31 HB1 LYS 31 12.599 3.597 3.007 254 HG2 LYS 31 HG2 LYS 31 12.673 4.463 0.737 255 HG3 LYS 31 HG1 LYS 31 11.253 3.506 0.314 256 HD2 LYS 31 HD2 LYS 31 9.954 4.734 2.009 257 HD3 LYS 31 HD1 LYS 31 11.372 5.725 2.354 258 HE2 LYS 31 HE2 LYS 31 9.890 5.547 -0.266 259 HE3 LYS 31 HE1 LYS 31 9.870 6.902 0.859 260 HZ1 LYS 31 HZ1 LYS 31 11.356 7.365 -0.949 261 HZ2 LYS 31 HZ2 LYS 31 12.208 5.930 -0.691 262 HZ3 LYS 31 HZ3 LYS 31 12.269 7.167 0.461 263 HN1 NH2 32 HN1 NH2 32 14.949 0.443 2.227 264 HN2 NH2 32 HN2 NH2 32 14.439 -0.418 3.637 Start of MODEL 4 1 H1 ARG 1 HT1 ARG 1 -13.841 4.334 -0.008 2 H2 ARG 1 HT2 ARG 1 -12.748 5.083 -1.056 3 H3 ARG 1 HT3 ARG 1 -12.647 5.351 0.613 4 HA ARG 1 HA ARG 1 -12.288 2.716 -0.659 5 HB2 ARG 1 HB2 ARG 1 -9.923 2.954 -0.476 6 HB3 ARG 1 HB1 ARG 1 -10.506 4.391 -1.297 7 HG2 ARG 1 HG2 ARG 1 -10.013 4.381 1.659 8 HG3 ARG 1 HG1 ARG 1 -8.708 4.647 0.505 9 HD2 ARG 1 HD2 ARG 1 -9.805 6.594 -0.373 10 HD3 ARG 1 HD1 ARG 1 -11.241 6.277 0.596 11 HE ARG 1 HE ARG 1 -9.233 6.500 2.428 12 HH11 ARG 1 HH11 ARG 1 -10.448 8.539 -0.142 13 HH12 ARG 1 HH12 ARG 1 -10.038 10.021 0.653 14 HH21 ARG 1 HH21 ARG 1 -8.687 8.451 3.492 15 HH22 ARG 1 HH22 ARG 1 -9.023 9.970 2.727 16 HA PRO 2 HA PRO 2 -12.594 1.441 3.623 17 HB2 PRO 2 HB2 PRO 2 -11.555 -1.146 2.821 18 HB3 PRO 2 HB1 PRO 2 -13.187 -0.726 3.351 19 HG2 PRO 2 HG2 PRO 2 -12.577 -1.467 0.802 20 HG3 PRO 2 HG1 PRO 2 -13.933 -0.406 1.218 21 HD2 PRO 2 HD2 PRO 2 -11.231 0.308 0.145 22 HD3 PRO 2 HD1 PRO 2 -12.822 0.987 -0.248 23 H PHE 3 HN PHE 3 -9.783 0.840 1.587 24 HA PHE 3 HA PHE 3 -8.059 1.199 3.938 25 HB2 PHE 3 HB2 PHE 3 -7.577 -0.843 1.749 26 HB3 PHE 3 HB1 PHE 3 -6.579 -0.576 3.172 27 HD1 PHE 3 HD1 PHE 3 -9.401 -2.298 1.821 28 HD2 PHE 3 HD2 PHE 3 -7.566 -1.039 5.443 29 HE1 PHE 3 HE1 PHE 3 -10.763 -3.920 3.069 30 HE2 PHE 3 HE2 PHE 3 -8.918 -2.662 6.699 31 HZ PHE 3 HZ PHE 3 -10.524 -4.106 5.511 32 H NLE 4 HN NLE 4 -6.126 2.280 3.535 33 HA NLE 4 HA NLE 4 -5.465 3.018 0.808 34 HB2 NLE 4 HB1 NLE 4 -5.950 5.143 2.900 35 HB3 NLE 4 HB2 NLE 4 -7.090 4.743 1.627 36 HG2 NLE 4 HG1 NLE 4 -5.449 5.405 -0.060 37 HG3 NLE 4 HG2 NLE 4 -4.300 5.803 1.215 38 HD2 NLE 4 HD1 NLE 4 -7.003 7.103 0.877 39 HD3 NLE 4 HD2 NLE 4 -5.472 7.789 0.317 40 HE1 NLE 4 HE1 NLE 4 -4.637 7.805 2.615 41 HE2 NLE 4 HE2 NLE 4 -6.162 7.118 3.178 42 HE3 NLE 4 HE3 NLE 4 -6.127 8.735 2.476 43 H CYS 5 HN CYS 5 -3.337 3.362 0.524 44 HA CYS 5 HA CYS 5 -1.521 2.878 2.688 45 HB2 CYS 5 HB2 CYS 5 -0.889 2.091 0.510 46 HB3 CYS 5 HB1 CYS 5 -1.109 3.689 -0.190 47 H THR 6 HN THR 6 -1.093 4.391 4.160 48 HA THR 6 HA THR 6 -1.556 7.177 3.546 49 HB THR 6 HB THR 6 -0.928 7.501 5.985 50 HG1 THR 6 HG1 THR 6 -0.501 5.763 7.203 51 HG21 THR 6 HG21 THR 6 -3.041 6.548 6.812 52 HG22 THR 6 HG22 THR 6 -3.185 5.604 5.328 53 HG23 THR 6 HG23 THR 6 -3.251 7.365 5.262 54 H TRP 7 HN TRP 7 0.880 5.441 2.617 55 HA TRP 7 HA TRP 7 3.153 6.726 3.730 56 HB2 TRP 7 HB2 TRP 7 3.055 4.526 2.371 57 HB3 TRP 7 HB1 TRP 7 3.074 5.569 0.955 58 HD1 TRP 7 HD1 TRP 7 5.319 7.159 0.681 59 HE1 TRP 7 HE1 TRP 7 7.756 6.670 1.363 60 HE3 TRP 7 HE3 TRP 7 4.478 3.376 4.009 61 HZ2 TRP 7 HZ2 TRP 7 9.132 4.895 3.079 62 HZ3 TRP 7 HZ3 TRP 7 6.408 2.332 5.122 63 HH2 TRP 7 HH2 TRP 7 8.682 3.074 4.666 64 H SER 8 HN SER 8 4.153 8.558 3.168 65 HA SER 8 HA SER 8 2.717 10.616 1.974 66 HB2 SER 8 HB2 SER 8 5.710 10.443 2.352 67 HB3 SER 8 HB1 SER 8 4.756 11.917 2.197 68 HG SER 8 HG SER 8 5.382 10.869 4.413 69 H TYR 9 HN TYR 9 2.653 11.494 -0.006 70 HA TYR 9 HA TYR 9 2.912 11.814 -2.234 71 HB2 TYR 9 HB2 TYR 9 5.500 10.294 -1.882 72 HB3 TYR 9 HB1 TYR 9 5.021 11.147 -3.344 73 HD1 TYR 9 HD1 TYR 9 6.731 11.397 -0.253 74 HD2 TYR 9 HD2 TYR 9 4.523 13.680 -3.081 75 HE1 TYR 9 HE1 TYR 9 7.744 13.454 0.625 76 HE2 TYR 9 HE2 TYR 9 5.530 15.744 -2.210 77 HH TYR 9 HH TYR 9 8.220 15.740 -0.145 78 H CYS 10 HN CYS 10 2.310 8.913 -0.852 79 HA CYS 10 HA CYS 10 2.096 7.530 -3.427 80 HB2 CYS 10 HB2 CYS 10 3.332 6.404 -1.567 81 HB3 CYS 10 HB1 CYS 10 1.824 6.354 -0.664 82 H GLY 11 HN GLY 11 0.170 7.280 -0.429 83 HA2 GLY 11 HA2 GLY 11 -2.100 7.263 -0.092 84 HA3 GLY 11 HA1 GLY 11 -2.128 8.563 -1.272 85 H LYS 12 HN LYS 12 -1.434 5.079 -1.578 86 HA LYS 12 HA LYS 12 -3.211 4.984 -3.876 87 HB2 LYS 12 HB2 LYS 12 -0.875 3.932 -3.780 88 HB3 LYS 12 HB1 LYS 12 -1.596 2.698 -2.756 89 HG2 LYS 12 HG2 LYS 12 -2.920 1.870 -4.483 90 HG3 LYS 12 HG1 LYS 12 -2.721 3.329 -5.460 91 HD2 LYS 12 HD2 LYS 12 -0.301 2.776 -5.668 92 HD3 LYS 12 HD1 LYS 12 -0.622 1.254 -4.839 93 HE2 LYS 12 HE2 LYS 12 -2.004 2.094 -7.378 94 HE3 LYS 12 HE1 LYS 12 -0.533 1.126 -7.350 95 HZ1 LYS 12 HZ1 LYS 12 -3.112 0.364 -6.092 96 HZ2 LYS 12 HZ2 LYS 12 -1.704 -0.570 -6.108 97 HZ3 LYS 12 HZ3 LYS 12 -2.516 -0.243 -7.550 98 H ARG 13 HN ARG 13 -5.159 3.972 -3.906 99 HA ARG 13 HA ARG 13 -6.256 3.290 -1.278 100 HB2 ARG 13 HB2 ARG 13 -7.641 3.807 -3.916 101 HB3 ARG 13 HB1 ARG 13 -8.443 3.552 -2.375 102 HG2 ARG 13 HG2 ARG 13 -7.540 5.591 -1.497 103 HG3 ARG 13 HG1 ARG 13 -6.543 5.816 -2.936 104 HD2 ARG 13 HD2 ARG 13 -9.558 5.771 -2.884 105 HD3 ARG 13 HD1 ARG 13 -8.561 7.221 -2.977 106 HE ARG 13 HE ARG 13 -7.685 6.120 -5.120 107 HH11 ARG 13 HH11 ARG 13 -10.970 5.800 -3.937 108 HH12 ARG 13 HH12 ARG 13 -11.648 5.575 -5.516 109 HH21 ARG 13 HH21 ARG 13 -8.584 5.831 -7.198 110 HH22 ARG 13 HH22 ARG 13 -10.295 5.595 -7.367 111 H PHE 14 HN PHE 14 -7.333 1.384 -0.827 112 HA PHE 14 HA PHE 14 -7.427 -0.693 -2.890 113 HB2 PHE 14 HB2 PHE 14 -6.259 -1.136 -0.129 114 HB3 PHE 14 HB1 PHE 14 -6.463 -2.358 -1.382 115 HD1 PHE 14 HD1 PHE 14 -4.391 0.289 -0.109 116 HD2 PHE 14 HD2 PHE 14 -5.132 -2.211 -3.462 117 HE1 PHE 14 HE1 PHE 14 -2.147 0.798 -0.976 118 HE2 PHE 14 HE2 PHE 14 -2.890 -1.703 -4.338 119 HZ PHE 14 HZ PHE 14 -1.419 -0.148 -3.111 120 H THR 15 HN THR 15 -9.037 -2.224 -2.569 121 HA THR 15 HA THR 15 -11.077 -1.456 -0.627 122 HB THR 15 HB THR 15 -11.360 -3.434 -2.892 123 HG1 THR 15 HG1 THR 15 -11.824 -1.772 -4.204 124 HG21 THR 15 HG21 THR 15 -13.409 -1.805 -1.379 125 HG22 THR 15 HG22 THR 15 -13.104 -3.527 -1.154 126 HG23 THR 15 HG23 THR 15 -13.744 -2.938 -2.687 127 H ARG 16 HN ARG 16 -8.590 -3.670 -0.981 128 HA ARG 16 HA ARG 16 -9.753 -5.330 1.140 129 HB2 ARG 16 HB2 ARG 16 -8.450 -7.282 0.122 130 HB3 ARG 16 HB1 ARG 16 -9.920 -6.781 -0.703 131 HG2 ARG 16 HG2 ARG 16 -8.599 -5.559 -2.335 132 HG3 ARG 16 HG1 ARG 16 -7.123 -6.021 -1.496 133 HD2 ARG 16 HD2 ARG 16 -9.082 -7.976 -2.688 134 HD3 ARG 16 HD1 ARG 16 -7.646 -7.389 -3.518 135 HE ARG 16 HE ARG 16 -6.532 -8.368 -1.337 136 HH11 ARG 16 HH11 ARG 16 -9.107 -9.714 -3.274 137 HH12 ARG 16 HH12 ARG 16 -8.656 -11.359 -2.971 138 HH21 ARG 16 HH21 ARG 16 -5.897 -10.548 -0.956 139 HH22 ARG 16 HH22 ARG 16 -6.838 -11.834 -1.657 140 H SER 17 HN SER 17 -8.457 -5.813 2.802 141 HA SER 17 HA SER 17 -6.324 -4.002 3.242 142 HB2 SER 17 HB2 SER 17 -7.932 -4.854 4.979 143 HB3 SER 17 HB1 SER 17 -7.065 -6.389 4.939 144 HG SER 17 HG SER 17 -6.425 -4.070 6.190 145 H ASP 18 HN ASP 18 -6.478 -7.356 2.324 146 HA ASP 18 HA ASP 18 -3.806 -8.074 2.843 147 HB2 ASP 18 HB2 ASP 18 -5.306 -9.842 2.443 148 HB3 ASP 18 HB1 ASP 18 -5.902 -9.120 0.958 149 H GLU 19 HN GLU 19 -5.337 -6.466 0.133 150 HA GLU 19 HA GLU 19 -3.058 -6.584 -1.586 151 HB2 GLU 19 HB2 GLU 19 -5.441 -6.245 -2.342 152 HB3 GLU 19 HB1 GLU 19 -5.343 -4.614 -1.698 153 HG2 GLU 19 HG2 GLU 19 -4.978 -4.495 -4.029 154 HG3 GLU 19 HG1 GLU 19 -3.435 -4.200 -3.231 155 H LEU 20 HN LEU 20 -4.394 -4.252 0.702 156 HA LEU 20 HA LEU 20 -2.486 -2.224 0.300 157 HB2 LEU 20 HB2 LEU 20 -4.479 -1.696 1.500 158 HB3 LEU 20 HB1 LEU 20 -4.166 -2.944 2.690 159 HG LEU 20 HG LEU 20 -2.218 -1.677 3.505 160 HD11 LEU 20 HD11 LEU 20 -1.675 -0.537 1.398 161 HD12 LEU 20 HD12 LEU 20 -1.810 0.584 2.750 162 HD13 LEU 20 HD13 LEU 20 -3.119 0.456 1.580 163 HD21 LEU 20 HD21 LEU 20 -4.463 -1.356 4.492 164 HD22 LEU 20 HD22 LEU 20 -4.708 0.011 3.404 165 HD23 LEU 20 HD23 LEU 20 -3.435 0.071 4.621 166 H GLN 21 HN GLN 21 -2.579 -4.915 2.642 167 HA GLN 21 HA GLN 21 -0.166 -4.404 3.939 168 HB2 GLN 21 HB2 GLN 21 -1.553 -7.009 3.307 169 HB3 GLN 21 HB1 GLN 21 -0.090 -6.928 4.275 170 HG2 GLN 21 HG2 GLN 21 -1.235 -5.546 5.917 171 HG3 GLN 21 HG1 GLN 21 -2.703 -5.595 4.939 172 HE21 GLN 21 HE21 GLN 21 -2.163 -6.536 7.670 173 HE22 GLN 21 HE22 GLN 21 -2.610 -8.205 7.684 174 H ARG 22 HN ARG 22 -0.780 -6.456 1.126 175 HA ARG 22 HA ARG 22 1.823 -7.208 0.526 176 HB2 ARG 22 HB2 ARG 22 -0.087 -8.200 -0.563 177 HB3 ARG 22 HB1 ARG 22 -0.542 -6.660 -1.270 178 HG2 ARG 22 HG2 ARG 22 1.570 -6.700 -2.570 179 HG3 ARG 22 HG1 ARG 22 1.864 -8.324 -1.944 180 HD2 ARG 22 HD2 ARG 22 -0.145 -9.144 -2.966 181 HD3 ARG 22 HD1 ARG 22 -0.611 -7.518 -3.454 182 HE ARG 22 HE ARG 22 1.871 -8.664 -4.502 183 HH11 ARG 22 HH11 ARG 22 -1.393 -7.500 -5.015 184 HH12 ARG 22 HH12 ARG 22 -1.260 -7.538 -6.746 185 HH21 ARG 22 HH21 ARG 22 2.049 -8.693 -6.773 186 HH22 ARG 22 HH22 ARG 22 0.695 -8.220 -7.746 187 H HIS 23 HN HIS 23 -0.006 -4.373 -0.521 188 HA HIS 23 HA HIS 23 1.984 -3.245 -2.146 189 HB2 HIS 23 HB2 HIS 23 -0.250 -2.450 -2.393 190 HB3 HIS 23 HB1 HIS 23 -0.368 -2.041 -0.684 191 HD1 HIS 23 HD1 HIS 23 0.831 -0.673 -3.965 192 HD2 HIS 23 HD2 HIS 23 0.956 0.291 0.092 193 HE1 HIS 23 HE1 HIS 23 1.702 1.718 -3.805 194 H LYS 24 HN LYS 24 1.242 -2.757 1.298 195 HA LYS 24 HA LYS 24 3.053 -0.695 1.804 196 HB2 LYS 24 HB2 LYS 24 2.140 -2.937 3.606 197 HB3 LYS 24 HB1 LYS 24 3.060 -1.546 4.162 198 HG2 LYS 24 HG2 LYS 24 1.259 -0.058 3.530 199 HG3 LYS 24 HG1 LYS 24 0.347 -1.411 2.858 200 HD2 LYS 24 HD2 LYS 24 -0.524 -0.875 5.038 201 HD3 LYS 24 HD1 LYS 24 0.294 -2.437 5.110 202 HE2 LYS 24 HE2 LYS 24 0.872 -1.139 7.060 203 HE3 LYS 24 HE1 LYS 24 2.292 -1.307 6.029 204 HZ1 LYS 24 HZ1 LYS 24 1.853 0.923 5.165 205 HZ2 LYS 24 HZ2 LYS 24 2.097 0.938 6.837 206 HZ3 LYS 24 HZ3 LYS 24 0.533 1.077 6.211 207 H ARG 25 HN ARG 25 3.534 -4.124 1.454 208 HA ARG 25 HA ARG 25 6.153 -4.178 2.552 209 HB2 ARG 25 HB2 ARG 25 4.754 -6.119 0.715 210 HB3 ARG 25 HB1 ARG 25 6.275 -6.435 1.545 211 HG2 ARG 25 HG2 ARG 25 5.095 -6.073 3.705 212 HG3 ARG 25 HG1 ARG 25 3.585 -5.949 2.803 213 HD2 ARG 25 HD2 ARG 25 3.798 -8.186 3.646 214 HD3 ARG 25 HD1 ARG 25 4.004 -8.215 1.897 215 HE ARG 25 HE ARG 25 6.516 -7.971 3.147 216 HH11 ARG 25 HH11 ARG 25 3.959 -10.304 2.632 217 HH12 ARG 25 HH12 ARG 25 5.013 -11.679 2.718 218 HH21 ARG 25 HH21 ARG 25 7.276 -11.367 3.078 219 HH22 ARG 25 HH22 ARG 25 7.913 -9.766 3.276 220 H THR 26 HN THR 26 4.984 -2.902 -0.327 221 HA THR 26 HA THR 26 7.361 -3.387 -1.884 222 HB THR 26 HB THR 26 4.911 -2.821 -2.737 223 HG1 THR 26 HG1 THR 26 7.007 -3.156 -3.935 224 HG21 THR 26 HG21 THR 26 6.181 -0.084 -2.554 225 HG22 THR 26 HG22 THR 26 4.711 -0.618 -1.735 226 HG23 THR 26 HG23 THR 26 4.739 -0.476 -3.493 227 H HIS 27 HN HIS 27 6.182 -0.983 0.364 228 HA HIS 27 HA HIS 27 8.292 0.900 -0.234 229 HB2 HIS 27 HB2 HIS 27 6.332 0.781 2.064 230 HB3 HIS 27 HB1 HIS 27 7.503 2.069 1.830 231 HD1 HIS 27 HD1 HIS 27 7.091 3.584 -0.433 232 HD2 HIS 27 HD2 HIS 27 3.970 1.141 0.872 233 HE1 HIS 27 HE1 HIS 27 4.958 4.484 -1.508 234 H THR 28 HN THR 28 7.539 -1.524 2.199 235 HA THR 28 HA THR 28 10.003 -1.090 3.639 236 HB THR 28 HB THR 28 9.260 -3.140 4.925 237 HG1 THR 28 HG1 THR 28 7.827 -4.267 3.819 238 HG21 THR 28 HG21 THR 28 7.329 -0.819 4.739 239 HG22 THR 28 HG22 THR 28 8.767 -0.903 5.755 240 HG23 THR 28 HG23 THR 28 7.404 -1.977 6.067 241 H GLY 29 HN GLY 29 9.755 -2.100 0.734 242 HA2 GLY 29 HA2 GLY 29 11.444 -4.506 1.042 243 HA3 GLY 29 HA1 GLY 29 10.441 -4.172 -0.365 244 H GLU 30 HN GLU 30 12.039 -1.485 0.974 245 HA GLU 30 HA GLU 30 13.742 -0.158 0.337 246 HB2 GLU 30 HB2 GLU 30 14.913 -2.788 -0.543 247 HB3 GLU 30 HB1 GLU 30 15.801 -1.270 -0.584 248 HG2 GLU 30 HG2 GLU 30 14.594 -2.503 1.882 249 HG3 GLU 30 HG1 GLU 30 16.291 -2.609 1.413 250 H LYS 31 HN LYS 31 12.835 1.147 -1.117 251 HA LYS 31 HA LYS 31 12.589 0.287 -3.898 252 HB2 LYS 31 HB2 LYS 31 11.639 2.787 -2.486 253 HB3 LYS 31 HB1 LYS 31 11.352 2.429 -4.182 254 HG2 LYS 31 HG2 LYS 31 10.000 0.536 -3.616 255 HG3 LYS 31 HG1 LYS 31 10.412 0.695 -1.910 256 HD2 LYS 31 HD2 LYS 31 8.182 1.572 -2.356 257 HD3 LYS 31 HD1 LYS 31 9.270 2.858 -1.833 258 HE2 LYS 31 HE2 LYS 31 7.874 3.599 -3.689 259 HE3 LYS 31 HE1 LYS 31 9.571 3.552 -4.156 260 HZ1 LYS 31 HZ1 LYS 31 8.118 2.632 -5.865 261 HZ2 LYS 31 HZ2 LYS 31 7.573 1.448 -4.789 262 HZ3 LYS 31 HZ3 LYS 31 9.188 1.465 -5.277 263 HN1 NH2 32 HN1 NH2 32 14.828 0.265 -4.342 264 HN2 NH2 32 HN2 NH2 32 15.717 1.727 -4.593 Start of MODEL 5 1 H1 ARG 1 HT1 ARG 1 -12.879 5.058 -1.241 2 H2 ARG 1 HT2 ARG 1 -13.412 5.059 0.364 3 H3 ARG 1 HT3 ARG 1 -13.496 3.644 -0.553 4 HA ARG 1 HA ARG 1 -11.099 3.551 -0.697 5 HB2 ARG 1 HB2 ARG 1 -11.194 5.915 1.186 6 HB3 ARG 1 HB1 ARG 1 -9.745 5.069 0.664 7 HG2 ARG 1 HG2 ARG 1 -10.186 5.782 -1.646 8 HG3 ARG 1 HG1 ARG 1 -11.597 6.677 -1.078 9 HD2 ARG 1 HD2 ARG 1 -8.740 7.149 -0.229 10 HD3 ARG 1 HD1 ARG 1 -9.662 8.149 -1.348 11 HE ARG 1 HE ARG 1 -11.125 8.031 1.002 12 HH11 ARG 1 HH11 ARG 1 -7.992 9.219 -0.019 13 HH12 ARG 1 HH12 ARG 1 -7.930 10.462 1.188 14 HH21 ARG 1 HH21 ARG 1 -11.044 9.657 2.582 15 HH22 ARG 1 HH22 ARG 1 -9.673 10.717 2.665 16 HA PRO 2 HA PRO 2 -12.744 1.353 3.055 17 HB2 PRO 2 HB2 PRO 2 -11.561 -0.931 1.590 18 HB3 PRO 2 HB1 PRO 2 -13.159 -0.779 2.331 19 HG2 PRO 2 HG2 PRO 2 -12.872 -0.739 -0.321 20 HG3 PRO 2 HG1 PRO 2 -14.055 0.304 0.488 21 HD2 PRO 2 HD2 PRO 2 -11.345 1.003 -0.588 22 HD3 PRO 2 HD1 PRO 2 -12.868 1.910 -0.699 23 H PHE 3 HN PHE 3 -9.734 0.951 1.249 24 HA PHE 3 HA PHE 3 -8.253 1.167 3.770 25 HB2 PHE 3 HB2 PHE 3 -7.621 -0.822 1.569 26 HB3 PHE 3 HB1 PHE 3 -6.650 -0.545 3.007 27 HD1 PHE 3 HD1 PHE 3 -9.541 -2.201 1.625 28 HD2 PHE 3 HD2 PHE 3 -7.543 -1.161 5.233 29 HE1 PHE 3 HE1 PHE 3 -10.879 -3.869 2.839 30 HE2 PHE 3 HE2 PHE 3 -8.874 -2.829 6.456 31 HZ PHE 3 HZ PHE 3 -10.547 -4.188 5.259 32 H NLE 4 HN NLE 4 -6.139 2.113 3.499 33 HA NLE 4 HA NLE 4 -5.478 3.135 0.862 34 HB2 NLE 4 HB1 NLE 4 -5.808 5.076 3.144 35 HB3 NLE 4 HB2 NLE 4 -7.093 4.759 1.990 36 HG2 NLE 4 HG1 NLE 4 -5.736 5.572 0.178 37 HG3 NLE 4 HG2 NLE 4 -4.352 5.764 1.254 38 HD2 NLE 4 HD1 NLE 4 -6.966 7.228 1.595 39 HD3 NLE 4 HD2 NLE 4 -5.558 7.891 0.756 40 HE1 NLE 4 HE1 NLE 4 -5.633 6.994 3.636 41 HE2 NLE 4 HE2 NLE 4 -5.647 8.665 3.071 42 HE3 NLE 4 HE3 NLE 4 -4.229 7.654 2.796 43 H CYS 5 HN CYS 5 -3.360 3.559 0.607 44 HA CYS 5 HA CYS 5 -1.509 2.778 2.661 45 HB2 CYS 5 HB2 CYS 5 -0.920 2.208 0.415 46 HB3 CYS 5 HB1 CYS 5 -1.183 3.857 -0.140 47 H THR 6 HN THR 6 -0.737 4.096 4.191 48 HA THR 6 HA THR 6 -1.229 6.949 3.947 49 HB THR 6 HB THR 6 -0.408 6.961 6.361 50 HG1 THR 6 HG1 THR 6 0.493 5.146 6.957 51 HG21 THR 6 HG21 THR 6 -2.515 6.009 7.216 52 HG22 THR 6 HG22 THR 6 -2.811 5.276 5.639 53 HG23 THR 6 HG23 THR 6 -2.778 7.032 5.804 54 H TRP 7 HN TRP 7 0.979 5.499 2.467 55 HA TRP 7 HA TRP 7 3.362 6.695 3.587 56 HB2 TRP 7 HB2 TRP 7 3.238 4.500 2.226 57 HB3 TRP 7 HB1 TRP 7 3.144 5.548 0.815 58 HD1 TRP 7 HD1 TRP 7 5.338 7.020 0.236 59 HE1 TRP 7 HE1 TRP 7 7.817 6.668 0.843 60 HE3 TRP 7 HE3 TRP 7 4.763 3.647 4.025 61 HZ2 TRP 7 HZ2 TRP 7 9.325 5.147 2.690 62 HZ3 TRP 7 HZ3 TRP 7 6.772 2.791 5.160 63 HH2 TRP 7 HH2 TRP 7 9.001 3.524 4.504 64 H SER 8 HN SER 8 4.248 8.571 3.017 65 HA SER 8 HA SER 8 2.657 10.573 1.885 66 HB2 SER 8 HB2 SER 8 4.525 10.908 3.531 67 HB3 SER 8 HB1 SER 8 5.664 10.632 2.214 68 HG SER 8 HG SER 8 3.644 12.609 2.066 69 H TYR 9 HN TYR 9 2.532 11.460 -0.078 70 HA TYR 9 HA TYR 9 2.662 11.733 -2.311 71 HB2 TYR 9 HB2 TYR 9 5.453 10.647 -1.939 72 HB3 TYR 9 HB1 TYR 9 4.840 11.305 -3.453 73 HD1 TYR 9 HD1 TYR 9 6.395 12.054 -0.343 74 HD2 TYR 9 HD2 TYR 9 3.979 13.735 -3.413 75 HE1 TYR 9 HE1 TYR 9 7.049 14.306 0.386 76 HE2 TYR 9 HE2 TYR 9 4.627 15.991 -2.694 77 HH TYR 9 HH TYR 9 5.474 17.126 -0.729 78 H CYS 10 HN CYS 10 2.046 9.038 -0.938 79 HA CYS 10 HA CYS 10 1.854 7.592 -3.490 80 HB2 CYS 10 HB2 CYS 10 3.312 6.479 -1.775 81 HB3 CYS 10 HB1 CYS 10 1.904 6.356 -0.731 82 H GLY 11 HN GLY 11 0.274 7.273 -0.298 83 HA2 GLY 11 HA2 GLY 11 -1.949 7.108 0.265 84 HA3 GLY 11 HA1 GLY 11 -2.145 8.464 -0.831 85 H LYS 12 HN LYS 12 -1.196 5.163 -1.699 86 HA LYS 12 HA LYS 12 -3.115 5.094 -3.792 87 HB2 LYS 12 HB2 LYS 12 -0.903 3.933 -3.851 88 HB3 LYS 12 HB1 LYS 12 -1.517 2.791 -2.664 89 HG2 LYS 12 HG2 LYS 12 -3.091 1.911 -4.175 90 HG3 LYS 12 HG1 LYS 12 -2.847 3.236 -5.314 91 HD2 LYS 12 HD2 LYS 12 -0.570 2.469 -5.736 92 HD3 LYS 12 HD1 LYS 12 -0.786 1.162 -4.573 93 HE2 LYS 12 HE2 LYS 12 -2.581 0.230 -5.950 94 HE3 LYS 12 HE1 LYS 12 -2.376 1.539 -7.110 95 HZ1 LYS 12 HZ1 LYS 12 -0.288 -0.452 -6.414 96 HZ2 LYS 12 HZ2 LYS 12 -0.164 0.756 -7.585 97 HZ3 LYS 12 HZ3 LYS 12 -1.261 -0.509 -7.793 98 H ARG 13 HN ARG 13 -5.017 3.944 -3.961 99 HA ARG 13 HA ARG 13 -6.296 3.450 -1.369 100 HB2 ARG 13 HB2 ARG 13 -7.578 3.833 -4.080 101 HB3 ARG 13 HB1 ARG 13 -8.387 3.850 -2.520 102 HG2 ARG 13 HG2 ARG 13 -7.450 5.915 -1.931 103 HG3 ARG 13 HG1 ARG 13 -6.247 5.832 -3.220 104 HD2 ARG 13 HD2 ARG 13 -8.099 5.951 -4.872 105 HD3 ARG 13 HD1 ARG 13 -9.225 6.182 -3.535 106 HE ARG 13 HE ARG 13 -7.764 8.217 -3.026 107 HH11 ARG 13 HH11 ARG 13 -8.290 6.973 -6.258 108 HH12 ARG 13 HH12 ARG 13 -8.109 8.520 -7.016 109 HH21 ARG 13 HH21 ARG 13 -7.528 10.258 -4.030 110 HH22 ARG 13 HH22 ARG 13 -7.671 10.386 -5.753 111 H PHE 14 HN PHE 14 -7.416 1.562 -0.913 112 HA PHE 14 HA PHE 14 -7.422 -0.566 -2.930 113 HB2 PHE 14 HB2 PHE 14 -6.402 -0.948 -0.101 114 HB3 PHE 14 HB1 PHE 14 -6.538 -2.193 -1.337 115 HD1 PHE 14 HD1 PHE 14 -4.534 0.437 0.028 116 HD2 PHE 14 HD2 PHE 14 -5.105 -2.052 -3.365 117 HE1 PHE 14 HE1 PHE 14 -2.247 0.933 -0.713 118 HE2 PHE 14 HE2 PHE 14 -2.815 -1.562 -4.112 119 HZ PHE 14 HZ PHE 14 -1.408 -0.032 -2.817 120 H THR 15 HN THR 15 -8.919 -2.267 -2.473 121 HA THR 15 HA THR 15 -10.983 -1.524 -0.515 122 HB THR 15 HB THR 15 -11.812 -1.533 -2.823 123 HG1 THR 15 HG1 THR 15 -12.757 -3.278 -0.868 124 HG21 THR 15 HG21 THR 15 -11.947 -3.617 -4.101 125 HG22 THR 15 HG22 THR 15 -11.040 -4.451 -2.839 126 HG23 THR 15 HG23 THR 15 -10.272 -3.172 -3.778 127 H ARG 16 HN ARG 16 -8.435 -3.529 -0.941 128 HA ARG 16 HA ARG 16 -9.572 -5.510 0.914 129 HB2 ARG 16 HB2 ARG 16 -7.601 -6.032 -1.322 130 HB3 ARG 16 HB1 ARG 16 -8.053 -7.206 -0.095 131 HG2 ARG 16 HG2 ARG 16 -10.389 -7.064 -0.881 132 HG3 ARG 16 HG1 ARG 16 -9.853 -5.982 -2.167 133 HD2 ARG 16 HD2 ARG 16 -8.914 -8.819 -1.744 134 HD3 ARG 16 HD1 ARG 16 -10.082 -8.293 -2.954 135 HE ARG 16 HE ARG 16 -7.773 -6.796 -3.339 136 HH11 ARG 16 HH11 ARG 16 -8.765 -10.144 -3.521 137 HH12 ARG 16 HH12 ARG 16 -7.599 -10.556 -4.738 138 HH21 ARG 16 HH21 ARG 16 -6.218 -7.341 -4.942 139 HH22 ARG 16 HH22 ARG 16 -6.161 -8.973 -5.538 140 H SER 17 HN SER 17 -8.420 -5.918 2.693 141 HA SER 17 HA SER 17 -6.384 -4.091 3.447 142 HB2 SER 17 HB2 SER 17 -6.308 -5.589 5.520 143 HB3 SER 17 HB1 SER 17 -7.857 -4.829 5.153 144 HG SER 17 HG SER 17 -7.585 -7.296 5.592 145 H ASP 18 HN ASP 18 -6.413 -7.465 2.444 146 HA ASP 18 HA ASP 18 -3.691 -8.012 2.986 147 HB2 ASP 18 HB2 ASP 18 -5.242 -9.830 2.595 148 HB3 ASP 18 HB1 ASP 18 -5.586 -9.239 0.976 149 H GLU 19 HN GLU 19 -5.383 -6.625 0.265 150 HA GLU 19 HA GLU 19 -3.252 -6.540 -1.569 151 HB2 GLU 19 HB2 GLU 19 -5.697 -6.109 -2.057 152 HB3 GLU 19 HB1 GLU 19 -5.488 -4.523 -1.329 153 HG2 GLU 19 HG2 GLU 19 -5.300 -4.161 -3.612 154 HG3 GLU 19 HG1 GLU 19 -3.639 -4.164 -3.023 155 H LEU 20 HN LEU 20 -4.458 -4.199 0.797 156 HA LEU 20 HA LEU 20 -2.520 -2.221 0.393 157 HB2 LEU 20 HB2 LEU 20 -4.483 -1.688 1.628 158 HB3 LEU 20 HB1 LEU 20 -4.174 -2.959 2.794 159 HG LEU 20 HG LEU 20 -2.200 -1.718 3.607 160 HD11 LEU 20 HD11 LEU 20 -1.686 -0.521 1.526 161 HD12 LEU 20 HD12 LEU 20 -1.814 0.566 2.908 162 HD13 LEU 20 HD13 LEU 20 -3.136 0.460 1.747 163 HD21 LEU 20 HD21 LEU 20 -4.366 -1.434 4.692 164 HD22 LEU 20 HD22 LEU 20 -4.749 -0.115 3.587 165 HD23 LEU 20 HD23 LEU 20 -3.425 0.056 4.737 166 H GLN 21 HN GLN 21 -2.548 -5.007 2.607 167 HA GLN 21 HA GLN 21 -0.133 -4.456 3.914 168 HB2 GLN 21 HB2 GLN 21 -1.473 -7.086 3.293 169 HB3 GLN 21 HB1 GLN 21 -0.032 -6.956 4.290 170 HG2 GLN 21 HG2 GLN 21 -1.250 -5.555 5.871 171 HG3 GLN 21 HG1 GLN 21 -2.697 -5.684 4.870 172 HE21 GLN 21 HE21 GLN 21 -2.244 -6.500 7.632 173 HE22 GLN 21 HE22 GLN 21 -2.615 -8.188 7.694 174 H ARG 22 HN ARG 22 -0.736 -6.465 1.045 175 HA ARG 22 HA ARG 22 1.910 -7.154 0.493 176 HB2 ARG 22 HB2 ARG 22 0.114 -8.230 -0.689 177 HB3 ARG 22 HB1 ARG 22 -0.434 -6.700 -1.360 178 HG2 ARG 22 HG2 ARG 22 1.612 -6.531 -2.671 179 HG3 ARG 22 HG1 ARG 22 2.184 -8.053 -1.987 180 HD2 ARG 22 HD2 ARG 22 0.306 -9.229 -2.987 181 HD3 ARG 22 HD1 ARG 22 -0.326 -7.713 -3.625 182 HE ARG 22 HE ARG 22 2.202 -7.872 -4.640 183 HH11 ARG 22 HH11 ARG 22 -0.602 -9.964 -4.703 184 HH12 ARG 22 HH12 ARG 22 -0.217 -10.651 -6.248 185 HH21 ARG 22 HH21 ARG 22 2.721 -8.771 -6.671 186 HH22 ARG 22 HH22 ARG 22 1.685 -9.976 -7.368 187 H HIS 23 HN HIS 23 -0.005 -4.387 -0.579 188 HA HIS 23 HA HIS 23 1.944 -3.175 -2.169 189 HB2 HIS 23 HB2 HIS 23 -0.320 -2.435 -2.352 190 HB3 HIS 23 HB1 HIS 23 -0.387 -2.015 -0.642 191 HD1 HIS 23 HD1 HIS 23 0.752 -0.680 -3.966 192 HD2 HIS 23 HD2 HIS 23 0.890 0.345 0.075 193 HE1 HIS 23 HE1 HIS 23 1.638 1.710 -3.846 194 H LYS 24 HN LYS 24 1.265 -2.790 1.304 195 HA LYS 24 HA LYS 24 3.126 -0.752 1.793 196 HB2 LYS 24 HB2 LYS 24 2.157 -2.959 3.604 197 HB3 LYS 24 HB1 LYS 24 3.155 -1.619 4.149 198 HG2 LYS 24 HG2 LYS 24 1.342 -0.085 3.286 199 HG3 LYS 24 HG1 LYS 24 0.342 -1.526 3.100 200 HD2 LYS 24 HD2 LYS 24 1.606 -0.585 5.673 201 HD3 LYS 24 HD1 LYS 24 -0.085 -0.368 5.221 202 HE2 LYS 24 HE2 LYS 24 -0.395 -2.788 5.168 203 HE3 LYS 24 HE1 LYS 24 1.305 -3.027 5.571 204 HZ1 LYS 24 HZ1 LYS 24 -0.091 -3.246 7.523 205 HZ2 LYS 24 HZ2 LYS 24 -0.713 -1.693 7.291 206 HZ3 LYS 24 HZ3 LYS 24 0.917 -1.897 7.680 207 H ARG 25 HN ARG 25 3.496 -4.220 1.492 208 HA ARG 25 HA ARG 25 6.159 -4.340 2.469 209 HB2 ARG 25 HB2 ARG 25 4.603 -6.207 0.681 210 HB3 ARG 25 HB1 ARG 25 6.203 -6.567 1.323 211 HG2 ARG 25 HG2 ARG 25 5.360 -6.458 3.583 212 HG3 ARG 25 HG1 ARG 25 3.767 -5.986 2.990 213 HD2 ARG 25 HD2 ARG 25 3.768 -8.333 3.547 214 HD3 ARG 25 HD1 ARG 25 3.600 -8.136 1.806 215 HE ARG 25 HE ARG 25 6.248 -8.479 2.078 216 HH11 ARG 25 HH11 ARG 25 3.516 -10.247 3.359 217 HH12 ARG 25 HH12 ARG 25 4.353 -11.766 3.398 218 HH21 ARG 25 HH21 ARG 25 6.526 -11.908 2.690 219 HH22 ARG 25 HH22 ARG 25 7.349 -10.493 2.109 220 H THR 26 HN THR 26 4.916 -2.957 -0.296 221 HA THR 26 HA THR 26 7.219 -3.336 -1.978 222 HB THR 26 HB THR 26 5.010 -1.269 -2.146 223 HG1 THR 26 HG1 THR 26 5.002 -3.901 -2.617 224 HG21 THR 26 HG21 THR 26 7.005 -0.599 -3.397 225 HG22 THR 26 HG22 THR 26 5.687 -1.031 -4.489 226 HG23 THR 26 HG23 THR 26 7.017 -2.158 -4.222 227 H HIS 27 HN HIS 27 6.076 -0.953 0.365 228 HA HIS 27 HA HIS 27 8.270 0.858 -0.165 229 HB2 HIS 27 HB2 HIS 27 6.231 0.856 2.072 230 HB3 HIS 27 HB1 HIS 27 7.416 2.121 1.795 231 HD1 HIS 27 HD1 HIS 27 7.067 3.416 -0.670 232 HD2 HIS 27 HD2 HIS 27 3.870 1.285 0.950 233 HE1 HIS 27 HE1 HIS 27 4.950 4.324 -1.765 234 H THR 28 HN THR 28 7.279 -1.362 2.407 235 HA THR 28 HA THR 28 9.558 -0.731 4.039 236 HB THR 28 HB THR 28 8.658 -2.583 5.490 237 HG1 THR 28 HG1 THR 28 6.751 -3.561 4.904 238 HG21 THR 28 HG21 THR 28 6.700 -0.424 4.684 239 HG22 THR 28 HG22 THR 28 7.999 -0.255 5.863 240 HG23 THR 28 HG23 THR 28 6.652 -1.346 6.186 241 H GLY 29 HN GLY 29 8.434 -3.641 2.326 242 HA2 GLY 29 HA2 GLY 29 10.253 -4.732 0.969 243 HA3 GLY 29 HA1 GLY 29 11.201 -4.662 2.448 244 H GLU 30 HN GLU 30 11.107 -6.341 3.796 245 HA GLU 30 HA GLU 30 9.390 -8.559 3.093 246 HB2 GLU 30 HB2 GLU 30 11.405 -8.350 5.333 247 HB3 GLU 30 HB1 GLU 30 10.659 -9.825 4.736 248 HG2 GLU 30 HG2 GLU 30 12.571 -8.042 3.252 249 HG3 GLU 30 HG1 GLU 30 12.903 -9.646 3.897 250 H LYS 31 HN LYS 31 9.550 -6.067 5.488 251 HA LYS 31 HA LYS 31 7.033 -7.027 6.628 252 HB2 LYS 31 HB2 LYS 31 8.785 -7.848 8.134 253 HB3 LYS 31 HB1 LYS 31 9.453 -6.229 8.260 254 HG2 LYS 31 HG2 LYS 31 8.170 -6.752 10.233 255 HG3 LYS 31 HG1 LYS 31 7.380 -5.464 9.324 256 HD2 LYS 31 HD2 LYS 31 5.727 -7.049 10.103 257 HD3 LYS 31 HD1 LYS 31 5.850 -7.139 8.347 258 HE2 LYS 31 HE2 LYS 31 7.247 -9.121 8.527 259 HE3 LYS 31 HE1 LYS 31 7.205 -9.010 10.284 260 HZ1 LYS 31 HZ1 LYS 31 5.648 -10.650 9.421 261 HZ2 LYS 31 HZ2 LYS 31 4.840 -9.448 8.549 262 HZ3 LYS 31 HZ3 LYS 31 4.843 -9.410 10.238 263 HN1 NH2 32 HN1 NH2 32 9.303 -4.473 7.515 264 HN2 NH2 32 HN2 NH2 32 8.222 -3.154 7.234 Start of MODEL 6 1 H1 ARG 1 HT1 ARG 1 -13.366 5.682 1.734 2 H2 ARG 1 HT2 ARG 1 -13.753 4.495 0.597 3 H3 ARG 1 HT3 ARG 1 -13.132 5.979 0.087 4 HA ARG 1 HA ARG 1 -11.448 4.267 -0.021 5 HB2 ARG 1 HB2 ARG 1 -11.016 6.307 2.172 6 HB3 ARG 1 HB1 ARG 1 -9.736 5.382 1.401 7 HG2 ARG 1 HG2 ARG 1 -10.222 6.431 -0.730 8 HG3 ARG 1 HG1 ARG 1 -11.569 7.312 -0.008 9 HD2 ARG 1 HD2 ARG 1 -10.037 8.488 1.469 10 HD3 ARG 1 HD1 ARG 1 -8.680 7.569 0.820 11 HE ARG 1 HE ARG 1 -9.980 8.862 -1.302 12 HH11 ARG 1 HH11 ARG 1 -8.038 9.635 1.506 13 HH12 ARG 1 HH12 ARG 1 -7.369 11.072 0.806 14 HH21 ARG 1 HH21 ARG 1 -9.101 10.750 -2.229 15 HH22 ARG 1 HH22 ARG 1 -7.979 11.710 -1.318 16 HA PRO 2 HA PRO 2 -12.524 1.381 3.359 17 HB2 PRO 2 HB2 PRO 2 -11.310 -0.565 1.514 18 HB3 PRO 2 HB1 PRO 2 -12.920 -0.565 2.243 19 HG2 PRO 2 HG2 PRO 2 -12.560 -0.070 -0.369 20 HG3 PRO 2 HG1 PRO 2 -13.823 0.746 0.572 21 HD2 PRO 2 HD2 PRO 2 -11.138 1.771 -0.280 22 HD3 PRO 2 HD1 PRO 2 -12.710 2.598 -0.277 23 H PHE 3 HN PHE 3 -9.606 1.118 1.349 24 HA PHE 3 HA PHE 3 -7.996 1.063 3.806 25 HB2 PHE 3 HB2 PHE 3 -7.623 -0.683 1.359 26 HB3 PHE 3 HB1 PHE 3 -6.491 -0.582 2.695 27 HD1 PHE 3 HD1 PHE 3 -9.494 -2.077 1.451 28 HD2 PHE 3 HD2 PHE 3 -7.243 -1.325 4.978 29 HE1 PHE 3 HE1 PHE 3 -10.762 -3.825 2.625 30 HE2 PHE 3 HE2 PHE 3 -8.501 -3.071 6.160 31 HZ PHE 3 HZ PHE 3 -10.270 -4.324 4.986 32 H NLE 4 HN NLE 4 -5.888 1.972 3.570 33 HA NLE 4 HA NLE 4 -5.081 3.157 1.082 34 HB2 NLE 4 HB1 NLE 4 -5.801 4.997 3.370 35 HB3 NLE 4 HB2 NLE 4 -6.825 4.739 1.967 36 HG2 NLE 4 HG1 NLE 4 -5.056 5.625 0.520 37 HG3 NLE 4 HG2 NLE 4 -4.056 5.919 1.944 38 HD2 NLE 4 HD1 NLE 4 -5.714 7.472 2.822 39 HD3 NLE 4 HD2 NLE 4 -6.774 7.140 1.444 40 HE1 NLE 4 HE1 NLE 4 -5.547 9.227 1.122 41 HE2 NLE 4 HE2 NLE 4 -5.067 8.022 -0.073 42 HE3 NLE 4 HE3 NLE 4 -4.021 8.366 1.304 43 H CYS 5 HN CYS 5 -2.908 3.324 1.051 44 HA CYS 5 HA CYS 5 -1.466 2.300 3.294 45 HB2 CYS 5 HB2 CYS 5 0.503 2.437 1.917 46 HB3 CYS 5 HB1 CYS 5 -0.828 1.872 0.915 47 H THR 6 HN THR 6 -2.325 5.401 2.228 48 HA THR 6 HA THR 6 -1.920 7.516 2.902 49 HB THR 6 HB THR 6 -1.704 7.847 5.374 50 HG1 THR 6 HG1 THR 6 -0.791 5.366 5.316 51 HG21 THR 6 HG21 THR 6 -3.817 5.888 4.480 52 HG22 THR 6 HG22 THR 6 -3.891 7.641 4.312 53 HG23 THR 6 HG23 THR 6 -3.899 6.910 5.916 54 H TRP 7 HN TRP 7 0.455 6.005 1.974 55 HA TRP 7 HA TRP 7 2.628 7.116 3.545 56 HB2 TRP 7 HB2 TRP 7 2.590 4.813 2.377 57 HB3 TRP 7 HB1 TRP 7 2.903 5.714 0.899 58 HD1 TRP 7 HD1 TRP 7 5.304 6.975 0.727 59 HE1 TRP 7 HE1 TRP 7 7.556 6.451 1.868 60 HE3 TRP 7 HE3 TRP 7 3.615 3.967 4.494 61 HZ2 TRP 7 HZ2 TRP 7 8.481 4.952 4.075 62 HZ3 TRP 7 HZ3 TRP 7 5.249 3.027 6.078 63 HH2 TRP 7 HH2 TRP 7 7.629 3.511 5.871 64 H SER 8 HN SER 8 3.964 8.748 2.907 65 HA SER 8 HA SER 8 2.870 10.845 1.448 66 HB2 SER 8 HB2 SER 8 5.793 10.350 2.047 67 HB3 SER 8 HB1 SER 8 5.049 11.907 1.681 68 HG SER 8 HG SER 8 5.169 10.558 4.036 69 H TYR 9 HN TYR 9 2.978 11.509 -0.609 70 HA TYR 9 HA TYR 9 3.400 11.601 -2.829 71 HB2 TYR 9 HB2 TYR 9 5.833 9.964 -2.123 72 HB3 TYR 9 HB1 TYR 9 5.514 10.623 -3.722 73 HD1 TYR 9 HD1 TYR 9 6.761 11.299 -0.410 74 HD2 TYR 9 HD2 TYR 9 5.433 13.117 -4.019 75 HE1 TYR 9 HE1 TYR 9 7.845 13.401 0.255 76 HE2 TYR 9 HE2 TYR 9 6.516 15.223 -3.364 77 HH TYR 9 HH TYR 9 7.267 16.356 -1.341 78 H CYS 10 HN CYS 10 2.217 9.083 -1.320 79 HA CYS 10 HA CYS 10 1.785 7.650 -3.844 80 HB2 CYS 10 HB2 CYS 10 3.359 6.405 -2.373 81 HB3 CYS 10 HB1 CYS 10 2.109 6.346 -1.142 82 H GLY 11 HN GLY 11 0.560 7.433 -0.490 83 HA2 GLY 11 HA2 GLY 11 -1.584 7.256 0.321 84 HA3 GLY 11 HA1 GLY 11 -1.887 8.621 -0.742 85 H LYS 12 HN LYS 12 -1.318 5.129 -1.252 86 HA LYS 12 HA LYS 12 -3.293 5.201 -3.374 87 HB2 LYS 12 HB2 LYS 12 -1.043 4.087 -3.618 88 HB3 LYS 12 HB1 LYS 12 -1.611 2.856 -2.499 89 HG2 LYS 12 HG2 LYS 12 -3.251 2.095 -4.020 90 HG3 LYS 12 HG1 LYS 12 -3.046 3.509 -5.059 91 HD2 LYS 12 HD2 LYS 12 -0.771 2.782 -5.592 92 HD3 LYS 12 HD1 LYS 12 -0.978 1.369 -4.558 93 HE2 LYS 12 HE2 LYS 12 -1.295 0.779 -6.902 94 HE3 LYS 12 HE1 LYS 12 -2.793 0.580 -5.996 95 HZ1 LYS 12 HZ1 LYS 12 -2.132 2.929 -7.689 96 HZ2 LYS 12 HZ2 LYS 12 -3.594 2.656 -6.881 97 HZ3 LYS 12 HZ3 LYS 12 -3.130 1.647 -8.154 98 H ARG 13 HN ARG 13 -5.230 4.246 -3.339 99 HA ARG 13 HA ARG 13 -6.161 3.262 -0.737 100 HB2 ARG 13 HB2 ARG 13 -8.409 3.811 -1.530 101 HB3 ARG 13 HB1 ARG 13 -7.343 5.202 -1.677 102 HG2 ARG 13 HG2 ARG 13 -7.082 4.758 -4.064 103 HG3 ARG 13 HG1 ARG 13 -8.134 3.351 -3.918 104 HD2 ARG 13 HD2 ARG 13 -9.980 4.783 -3.248 105 HD3 ARG 13 HD1 ARG 13 -8.929 6.196 -3.319 106 HE ARG 13 HE ARG 13 -9.067 4.712 -5.780 107 HH11 ARG 13 HH11 ARG 13 -10.544 7.265 -3.885 108 HH12 ARG 13 HH12 ARG 13 -11.270 8.030 -5.261 109 HH21 ARG 13 HH21 ARG 13 -10.022 5.726 -7.587 110 HH22 ARG 13 HH22 ARG 13 -10.972 7.159 -7.361 111 H PHE 14 HN PHE 14 -7.342 1.375 -0.524 112 HA PHE 14 HA PHE 14 -7.522 -0.397 -2.857 113 HB2 PHE 14 HB2 PHE 14 -6.363 -1.181 -0.170 114 HB3 PHE 14 HB1 PHE 14 -6.679 -2.285 -1.505 115 HD1 PHE 14 HD1 PHE 14 -4.473 0.236 -0.156 116 HD2 PHE 14 HD2 PHE 14 -5.351 -2.172 -3.546 117 HE1 PHE 14 HE1 PHE 14 -2.226 0.677 -1.045 118 HE2 PHE 14 HE2 PHE 14 -3.106 -1.736 -4.443 119 HZ PHE 14 HZ PHE 14 -1.566 -0.263 -3.220 120 H THR 15 HN THR 15 -8.938 -2.228 -2.501 121 HA THR 15 HA THR 15 -11.100 -1.621 -0.606 122 HB THR 15 HB THR 15 -12.411 -3.252 -2.064 123 HG1 THR 15 HG1 THR 15 -11.371 -4.168 -3.654 124 HG21 THR 15 HG21 THR 15 -12.782 -1.566 -3.861 125 HG22 THR 15 HG22 THR 15 -11.387 -0.672 -3.255 126 HG23 THR 15 HG23 THR 15 -12.814 -0.880 -2.238 127 H ARG 16 HN ARG 16 -8.518 -3.688 -1.209 128 HA ARG 16 HA ARG 16 -9.605 -5.763 0.580 129 HB2 ARG 16 HB2 ARG 16 -7.592 -6.002 -1.662 130 HB3 ARG 16 HB1 ARG 16 -7.932 -7.287 -0.517 131 HG2 ARG 16 HG2 ARG 16 -10.252 -7.349 -1.278 132 HG3 ARG 16 HG1 ARG 16 -9.897 -6.066 -2.439 133 HD2 ARG 16 HD2 ARG 16 -9.859 -8.307 -3.471 134 HD3 ARG 16 HD1 ARG 16 -8.302 -7.491 -3.574 135 HE ARG 16 HE ARG 16 -8.866 -9.513 -1.505 136 HH11 ARG 16 HH11 ARG 16 -6.853 -8.253 -4.084 137 HH12 ARG 16 HH12 ARG 16 -5.587 -9.413 -3.834 138 HH21 ARG 16 HH21 ARG 16 -7.193 -11.046 -1.187 139 HH22 ARG 16 HH22 ARG 16 -5.777 -10.993 -2.188 140 H SER 17 HN SER 17 -8.488 -6.296 2.345 141 HA SER 17 HA SER 17 -6.521 -4.488 3.307 142 HB2 SER 17 HB2 SER 17 -6.479 -6.137 5.263 143 HB3 SER 17 HB1 SER 17 -8.030 -5.379 4.903 144 HG SER 17 HG SER 17 -7.413 -7.979 4.942 145 H ASP 18 HN ASP 18 -6.424 -7.806 2.096 146 HA ASP 18 HA ASP 18 -3.703 -8.268 2.761 147 HB2 ASP 18 HB2 ASP 18 -5.384 -9.587 0.619 148 HB3 ASP 18 HB1 ASP 18 -3.839 -10.178 1.213 149 H GLU 19 HN GLU 19 -5.352 -6.875 0.030 150 HA GLU 19 HA GLU 19 -3.131 -6.713 -1.720 151 HB2 GLU 19 HB2 GLU 19 -5.556 -6.439 -2.369 152 HB3 GLU 19 HB1 GLU 19 -5.511 -4.852 -1.615 153 HG2 GLU 19 HG2 GLU 19 -5.235 -4.603 -3.970 154 HG3 GLU 19 HG1 GLU 19 -3.720 -4.199 -3.167 155 H LEU 20 HN LEU 20 -4.596 -4.446 0.588 156 HA LEU 20 HA LEU 20 -2.784 -2.347 0.303 157 HB2 LEU 20 HB2 LEU 20 -4.762 -1.976 1.569 158 HB3 LEU 20 HB1 LEU 20 -4.383 -3.285 2.673 159 HG LEU 20 HG LEU 20 -2.383 -1.954 3.425 160 HD11 LEU 20 HD11 LEU 20 -2.224 -0.521 1.447 161 HD12 LEU 20 HD12 LEU 20 -2.330 0.413 2.940 162 HD13 LEU 20 HD13 LEU 20 -3.743 0.254 1.899 163 HD21 LEU 20 HD21 LEU 20 -3.635 -0.542 4.903 164 HD22 LEU 20 HD22 LEU 20 -4.526 -2.048 4.672 165 HD23 LEU 20 HD23 LEU 20 -5.028 -0.584 3.830 166 H GLN 21 HN GLN 21 -2.674 -5.152 2.496 167 HA GLN 21 HA GLN 21 -0.312 -4.446 3.822 168 HB2 GLN 21 HB2 GLN 21 -1.502 -7.163 3.257 169 HB3 GLN 21 HB1 GLN 21 -0.100 -6.916 4.291 170 HG2 GLN 21 HG2 GLN 21 -2.845 -5.762 4.744 171 HG3 GLN 21 HG1 GLN 21 -2.158 -7.153 5.578 172 HE21 GLN 21 HE21 GLN 21 0.503 -5.958 5.752 173 HE22 GLN 21 HE22 GLN 21 0.399 -4.737 6.973 174 H ARG 22 HN ARG 22 -0.792 -6.441 0.929 175 HA ARG 22 HA ARG 22 1.881 -7.101 0.457 176 HB2 ARG 22 HB2 ARG 22 -0.105 -8.029 -0.751 177 HB3 ARG 22 HB1 ARG 22 -0.227 -6.516 -1.633 178 HG2 ARG 22 HG2 ARG 22 0.875 -8.110 -3.019 179 HG3 ARG 22 HG1 ARG 22 2.065 -6.912 -2.506 180 HD2 ARG 22 HD2 ARG 22 2.961 -9.193 -2.388 181 HD3 ARG 22 HD1 ARG 22 2.890 -8.434 -0.799 182 HE ARG 22 HE ARG 22 0.549 -9.781 -0.937 183 HH11 ARG 22 HH11 ARG 22 3.879 -10.731 -1.458 184 HH12 ARG 22 HH12 ARG 22 3.624 -12.367 -0.941 185 HH21 ARG 22 HH21 ARG 22 0.210 -11.922 -0.249 186 HH22 ARG 22 HH22 ARG 22 1.531 -13.050 -0.258 187 H HIS 23 HN HIS 23 -0.037 -4.351 -0.630 188 HA HIS 23 HA HIS 23 1.969 -3.049 -2.103 189 HB2 HIS 23 HB2 HIS 23 -0.360 -2.472 -2.381 190 HB3 HIS 23 HB1 HIS 23 -0.492 -1.995 -0.693 191 HD1 HIS 23 HD1 HIS 23 0.625 -0.711 -4.044 192 HD2 HIS 23 HD2 HIS 23 0.617 0.461 -0.044 193 HE1 HIS 23 HE1 HIS 23 1.271 1.758 -4.005 194 H LYS 24 HN LYS 24 0.998 -2.765 1.294 195 HA LYS 24 HA LYS 24 2.655 -0.652 2.037 196 HB2 LYS 24 HB2 LYS 24 1.632 -3.009 3.606 197 HB3 LYS 24 HB1 LYS 24 2.552 -1.710 4.348 198 HG2 LYS 24 HG2 LYS 24 0.856 -0.110 3.818 199 HG3 LYS 24 HG1 LYS 24 -0.022 -1.293 2.848 200 HD2 LYS 24 HD2 LYS 24 -1.101 -1.029 4.996 201 HD3 LYS 24 HD1 LYS 24 -0.401 -2.642 4.872 202 HE2 LYS 24 HE2 LYS 24 0.024 -1.733 7.069 203 HE3 LYS 24 HE1 LYS 24 1.539 -1.873 6.182 204 HZ1 LYS 24 HZ1 LYS 24 -0.028 0.632 6.481 205 HZ2 LYS 24 HZ2 LYS 24 1.474 0.479 5.721 206 HZ3 LYS 24 HZ3 LYS 24 1.341 0.230 7.386 207 H ARG 25 HN ARG 25 3.380 -4.032 1.503 208 HA ARG 25 HA ARG 25 5.847 -4.097 2.869 209 HB2 ARG 25 HB2 ARG 25 4.862 -5.743 0.543 210 HB3 ARG 25 HB1 ARG 25 6.350 -6.075 1.419 211 HG2 ARG 25 HG2 ARG 25 5.016 -6.327 3.488 212 HG3 ARG 25 HG1 ARG 25 3.554 -6.125 2.525 213 HD2 ARG 25 HD2 ARG 25 4.278 -8.084 1.153 214 HD3 ARG 25 HD1 ARG 25 5.601 -8.324 2.293 215 HE ARG 25 HE ARG 25 3.189 -8.212 3.721 216 HH11 ARG 25 HH11 ARG 25 4.947 -10.326 1.546 217 HH12 ARG 25 HH12 ARG 25 4.131 -11.759 2.074 218 HH21 ARG 25 HH21 ARG 25 2.522 -11.638 3.712 219 HH22 ARG 25 HH22 ARG 25 2.113 -10.110 4.421 220 H THR 26 HN THR 26 4.981 -2.582 -0.095 221 HA THR 26 HA THR 26 7.713 -2.562 -1.071 222 HB THR 26 HB THR 26 5.580 -2.538 -2.563 223 HG1 THR 26 HG1 THR 26 6.815 -1.110 -4.078 224 HG21 THR 26 HG21 THR 26 4.877 -0.284 -3.261 225 HG22 THR 26 HG22 THR 26 5.872 0.416 -1.984 226 HG23 THR 26 HG23 THR 26 4.486 -0.593 -1.570 227 H HIS 27 HN HIS 27 5.745 -0.709 1.026 228 HA HIS 27 HA HIS 27 7.450 1.641 0.834 229 HB2 HIS 27 HB2 HIS 27 5.056 0.993 2.551 230 HB3 HIS 27 HB1 HIS 27 6.019 2.447 2.776 231 HD1 HIS 27 HD1 HIS 27 6.304 3.708 0.131 232 HD2 HIS 27 HD2 HIS 27 2.864 1.606 1.190 233 HE1 HIS 27 HE1 HIS 27 4.455 4.517 -1.418 234 H THR 28 HN THR 28 6.418 -0.582 3.394 235 HA THR 28 HA THR 28 8.790 0.079 4.945 236 HB THR 28 HB THR 28 6.581 -1.828 5.719 237 HG1 THR 28 HG1 THR 28 6.643 0.991 5.643 238 HG21 THR 28 HG21 THR 28 7.205 -1.179 7.993 239 HG22 THR 28 HG22 THR 28 8.431 -0.083 7.354 240 HG23 THR 28 HG23 THR 28 8.599 -1.824 7.126 241 H GLY 29 HN GLY 29 10.109 -0.950 3.219 242 HA2 GLY 29 HA2 GLY 29 10.563 -3.763 3.893 243 HA3 GLY 29 HA1 GLY 29 10.235 -3.384 2.207 244 H GLU 30 HN GLU 30 11.911 -1.101 4.168 245 HA GLU 30 HA GLU 30 14.002 -0.241 4.126 246 HB2 GLU 30 HB2 GLU 30 14.748 -3.106 3.533 247 HB3 GLU 30 HB1 GLU 30 15.899 -1.841 3.948 248 HG2 GLU 30 HG2 GLU 30 13.697 -2.929 5.686 249 HG3 GLU 30 HG1 GLU 30 15.434 -3.147 5.899 250 H LYS 31 HN LYS 31 12.601 0.237 1.857 251 HA LYS 31 HA LYS 31 14.496 -0.189 -0.338 252 HB2 LYS 31 HB2 LYS 31 11.643 0.808 -0.350 253 HB3 LYS 31 HB1 LYS 31 12.664 0.733 -1.779 254 HG2 LYS 31 HG2 LYS 31 12.894 -1.733 -1.362 255 HG3 LYS 31 HG1 LYS 31 11.649 -1.561 -0.121 256 HD2 LYS 31 HD2 LYS 31 10.092 -0.697 -1.786 257 HD3 LYS 31 HD1 LYS 31 11.338 -0.819 -3.028 258 HE2 LYS 31 HE2 LYS 31 11.438 -3.269 -2.590 259 HE3 LYS 31 HE1 LYS 31 10.069 -3.081 -1.495 260 HZ1 LYS 31 HZ1 LYS 31 10.083 -2.467 -4.400 261 HZ2 LYS 31 HZ2 LYS 31 8.767 -2.217 -3.364 262 HZ3 LYS 31 HZ3 LYS 31 9.325 -3.787 -3.664 263 HN1 NH2 32 HN1 NH2 32 16.049 1.259 0.300 264 HN2 NH2 32 HN2 NH2 32 15.822 2.973 0.236 Start of MODEL 7 1 H1 ARG 1 HT1 ARG 1 -13.741 5.165 -0.534 2 H2 ARG 1 HT2 ARG 1 -13.491 5.396 1.122 3 H3 ARG 1 HT3 ARG 1 -14.397 4.078 0.581 4 HA ARG 1 HA ARG 1 -12.496 3.110 -0.463 5 HB2 ARG 1 HB2 ARG 1 -10.254 4.107 -0.070 6 HB3 ARG 1 HB1 ARG 1 -11.286 5.107 -1.081 7 HG2 ARG 1 HG2 ARG 1 -11.785 6.527 0.853 8 HG3 ARG 1 HG1 ARG 1 -10.720 5.531 1.844 9 HD2 ARG 1 HD2 ARG 1 -8.847 6.108 0.321 10 HD3 ARG 1 HD1 ARG 1 -9.933 7.191 -0.550 11 HE ARG 1 HE ARG 1 -9.468 7.576 2.328 12 HH11 ARG 1 HH11 ARG 1 -9.170 8.734 -0.965 13 HH12 ARG 1 HH12 ARG 1 -8.766 10.352 -0.491 14 HH21 ARG 1 HH21 ARG 1 -8.929 9.709 2.951 15 HH22 ARG 1 HH22 ARG 1 -8.615 10.903 1.729 16 HA PRO 2 HA PRO 2 -12.701 1.354 3.652 17 HB2 PRO 2 HB2 PRO 2 -11.493 -0.993 2.366 18 HB3 PRO 2 HB1 PRO 2 -13.046 -0.846 3.196 19 HG2 PRO 2 HG2 PRO 2 -12.873 -1.141 0.526 20 HG3 PRO 2 HG1 PRO 2 -14.151 -0.181 1.292 21 HD2 PRO 2 HD2 PRO 2 -11.653 0.739 -0.075 22 HD3 PRO 2 HD1 PRO 2 -13.289 1.426 -0.122 23 H PHE 3 HN PHE 3 -9.891 0.842 1.530 24 HA PHE 3 HA PHE 3 -8.170 1.134 3.895 25 HB2 PHE 3 HB2 PHE 3 -7.698 -0.754 1.575 26 HB3 PHE 3 HB1 PHE 3 -6.665 -0.562 2.984 27 HD1 PHE 3 HD1 PHE 3 -9.582 -2.161 1.630 28 HD2 PHE 3 HD2 PHE 3 -7.521 -1.229 5.229 29 HE1 PHE 3 HE1 PHE 3 -10.841 -3.921 2.800 30 HE2 PHE 3 HE2 PHE 3 -8.778 -2.982 6.410 31 HZ PHE 3 HZ PHE 3 -10.534 -4.251 5.214 32 H NLE 4 HN NLE 4 -6.240 2.246 3.591 33 HA NLE 4 HA NLE 4 -5.585 3.235 0.943 34 HB2 NLE 4 HB1 NLE 4 -6.256 5.100 3.227 35 HB3 NLE 4 HB2 NLE 4 -7.202 4.883 1.763 36 HG2 NLE 4 HG1 NLE 4 -5.414 5.807 0.423 37 HG3 NLE 4 HG2 NLE 4 -4.380 5.936 1.847 38 HD2 NLE 4 HD1 NLE 4 -5.973 7.520 2.849 39 HD3 NLE 4 HD2 NLE 4 -6.982 7.406 1.400 40 HE1 NLE 4 HE1 NLE 4 -4.131 8.392 1.501 41 HE2 NLE 4 HE2 NLE 4 -5.573 9.397 1.329 42 HE3 NLE 4 HE3 NLE 4 -5.128 8.266 0.050 43 H CYS 5 HN CYS 5 -3.455 3.461 0.684 44 HA CYS 5 HA CYS 5 -1.660 2.946 2.867 45 HB2 CYS 5 HB2 CYS 5 -1.084 2.108 0.671 46 HB3 CYS 5 HB1 CYS 5 -1.181 3.722 -0.015 47 H THR 6 HN THR 6 -1.370 4.494 4.339 48 HA THR 6 HA THR 6 -1.643 7.274 3.646 49 HB THR 6 HB THR 6 -1.020 7.544 6.145 50 HG1 THR 6 HG1 THR 6 -0.226 5.614 6.758 51 HG21 THR 6 HG21 THR 6 -3.292 7.789 5.278 52 HG22 THR 6 HG22 THR 6 -3.305 6.938 6.823 53 HG23 THR 6 HG23 THR 6 -3.507 6.038 5.319 54 H TRP 7 HN TRP 7 0.687 5.634 2.636 55 HA TRP 7 HA TRP 7 2.989 6.934 3.782 56 HB2 TRP 7 HB2 TRP 7 2.879 4.645 2.542 57 HB3 TRP 7 HB1 TRP 7 2.920 5.618 1.078 58 HD1 TRP 7 HD1 TRP 7 5.194 7.098 0.679 59 HE1 TRP 7 HE1 TRP 7 7.618 6.635 1.425 60 HE3 TRP 7 HE3 TRP 7 4.256 3.663 4.336 61 HZ2 TRP 7 HZ2 TRP 7 8.947 5.011 3.329 62 HZ3 TRP 7 HZ3 TRP 7 6.156 2.700 5.572 63 HH2 TRP 7 HH2 TRP 7 8.448 3.360 5.078 64 H SER 8 HN SER 8 3.537 8.979 3.349 65 HA SER 8 HA SER 8 2.123 10.701 1.705 66 HB2 SER 8 HB2 SER 8 5.010 10.957 2.572 67 HB3 SER 8 HB1 SER 8 3.971 12.274 2.032 68 HG SER 8 HG SER 8 2.714 12.025 3.843 69 H TYR 9 HN TYR 9 2.451 11.577 -0.320 70 HA TYR 9 HA TYR 9 3.112 11.740 -2.482 71 HB2 TYR 9 HB2 TYR 9 5.417 11.832 -1.911 72 HB3 TYR 9 HB1 TYR 9 5.465 10.118 -1.523 73 HD1 TYR 9 HD1 TYR 9 6.358 8.667 -3.078 74 HD2 TYR 9 HD2 TYR 9 4.765 12.378 -4.418 75 HE1 TYR 9 HE1 TYR 9 7.115 8.161 -5.357 76 HE2 TYR 9 HE2 TYR 9 5.522 11.880 -6.702 77 HH TYR 9 HH TYR 9 7.124 10.511 -7.861 78 H CYS 10 HN CYS 10 2.749 8.662 -0.958 79 HA CYS 10 HA CYS 10 2.274 7.303 -3.471 80 HB2 CYS 10 HB2 CYS 10 3.375 6.121 -1.610 81 HB3 CYS 10 HB1 CYS 10 1.929 6.332 -0.632 82 H GLY 11 HN GLY 11 0.286 7.377 -0.508 83 HA2 GLY 11 HA2 GLY 11 -1.983 7.539 -0.208 84 HA3 GLY 11 HA1 GLY 11 -1.918 8.742 -1.485 85 H LYS 12 HN LYS 12 -1.319 5.246 -1.585 86 HA LYS 12 HA LYS 12 -3.162 5.035 -3.821 87 HB2 LYS 12 HB2 LYS 12 -0.852 3.981 -3.802 88 HB3 LYS 12 HB1 LYS 12 -1.475 2.839 -2.620 89 HG2 LYS 12 HG2 LYS 12 -2.969 1.892 -4.170 90 HG3 LYS 12 HG1 LYS 12 -2.747 3.220 -5.310 91 HD2 LYS 12 HD2 LYS 12 -0.359 2.528 -5.538 92 HD3 LYS 12 HD1 LYS 12 -0.728 1.118 -4.547 93 HE2 LYS 12 HE2 LYS 12 -2.102 1.795 -7.140 94 HE3 LYS 12 HE1 LYS 12 -0.761 0.662 -6.990 95 HZ1 LYS 12 HZ1 LYS 12 -2.934 -0.434 -7.024 96 HZ2 LYS 12 HZ2 LYS 12 -3.379 0.386 -5.618 97 HZ3 LYS 12 HZ3 LYS 12 -2.106 -0.727 -5.581 98 H ARG 13 HN ARG 13 -5.153 4.187 -3.685 99 HA ARG 13 HA ARG 13 -6.074 3.378 -1.024 100 HB2 ARG 13 HB2 ARG 13 -8.354 3.696 -1.999 101 HB3 ARG 13 HB1 ARG 13 -7.358 5.146 -2.017 102 HG2 ARG 13 HG2 ARG 13 -6.902 4.863 -4.362 103 HG3 ARG 13 HG1 ARG 13 -7.747 3.315 -4.374 104 HD2 ARG 13 HD2 ARG 13 -9.034 5.955 -3.693 105 HD3 ARG 13 HD1 ARG 13 -9.087 5.204 -5.288 106 HE ARG 13 HE ARG 13 -10.001 3.303 -3.507 107 HH11 ARG 13 HH11 ARG 13 -10.962 6.510 -4.508 108 HH12 ARG 13 HH12 ARG 13 -12.652 6.219 -4.256 109 HH21 ARG 13 HH21 ARG 13 -12.217 2.910 -3.160 110 HH22 ARG 13 HH22 ARG 13 -13.368 4.168 -3.489 111 H PHE 14 HN PHE 14 -7.334 1.498 -0.676 112 HA PHE 14 HA PHE 14 -7.290 -0.506 -2.824 113 HB2 PHE 14 HB2 PHE 14 -6.316 -0.975 0.006 114 HB3 PHE 14 HB1 PHE 14 -6.507 -2.222 -1.227 115 HD1 PHE 14 HD1 PHE 14 -4.443 0.449 0.035 116 HD2 PHE 14 HD2 PHE 14 -5.067 -2.212 -3.217 117 HE1 PHE 14 HE1 PHE 14 -2.154 0.871 -0.746 118 HE2 PHE 14 HE2 PHE 14 -2.778 -1.787 -4.005 119 HZ PHE 14 HZ PHE 14 -1.351 -0.185 -2.809 120 H THR 15 HN THR 15 -8.764 -2.236 -2.533 121 HA THR 15 HA THR 15 -11.105 -1.491 -0.940 122 HB THR 15 HB THR 15 -12.258 -3.201 -2.394 123 HG1 THR 15 HG1 THR 15 -10.969 -3.601 -4.405 124 HG21 THR 15 HG21 THR 15 -10.895 -0.898 -3.792 125 HG22 THR 15 HG22 THR 15 -12.410 -0.816 -2.895 126 HG23 THR 15 HG23 THR 15 -12.316 -1.754 -4.385 127 H ARG 16 HN ARG 16 -8.522 -3.680 -1.053 128 HA ARG 16 HA ARG 16 -9.768 -5.297 1.056 129 HB2 ARG 16 HB2 ARG 16 -8.473 -7.276 0.097 130 HB3 ARG 16 HB1 ARG 16 -9.894 -6.758 -0.796 131 HG2 ARG 16 HG2 ARG 16 -8.570 -5.680 -2.441 132 HG3 ARG 16 HG1 ARG 16 -7.108 -5.894 -1.482 133 HD2 ARG 16 HD2 ARG 16 -7.178 -7.501 -3.306 134 HD3 ARG 16 HD1 ARG 16 -7.297 -8.326 -1.754 135 HE ARG 16 HE ARG 16 -9.887 -7.958 -2.507 136 HH11 ARG 16 HH11 ARG 16 -7.083 -9.403 -4.024 137 HH12 ARG 16 HH12 ARG 16 -8.009 -10.563 -4.921 138 HH21 ARG 16 HH21 ARG 16 -11.113 -9.490 -3.690 139 HH22 ARG 16 HH22 ARG 16 -10.296 -10.618 -4.726 140 H SER 17 HN SER 17 -8.448 -5.920 2.702 141 HA SER 17 HA SER 17 -6.356 -4.079 3.237 142 HB2 SER 17 HB2 SER 17 -6.179 -5.407 5.390 143 HB3 SER 17 HB1 SER 17 -7.760 -4.712 5.041 144 HG SER 17 HG SER 17 -6.936 -7.382 5.027 145 H ASP 18 HN ASP 18 -6.413 -7.462 2.294 146 HA ASP 18 HA ASP 18 -3.708 -8.018 2.934 147 HB2 ASP 18 HB2 ASP 18 -5.394 -9.787 2.503 148 HB3 ASP 18 HB1 ASP 18 -5.417 -9.326 0.806 149 H GLU 19 HN GLU 19 -5.287 -6.517 0.233 150 HA GLU 19 HA GLU 19 -3.039 -6.594 -1.522 151 HB2 GLU 19 HB2 GLU 19 -5.471 -6.253 -2.183 152 HB3 GLU 19 HB1 GLU 19 -5.295 -4.599 -1.614 153 HG2 GLU 19 HG2 GLU 19 -5.002 -4.605 -3.963 154 HG3 GLU 19 HG1 GLU 19 -3.427 -4.326 -3.225 155 H LEU 20 HN LEU 20 -4.376 -4.255 0.762 156 HA LEU 20 HA LEU 20 -2.468 -2.226 0.367 157 HB2 LEU 20 HB2 LEU 20 -4.451 -1.687 1.562 158 HB3 LEU 20 HB1 LEU 20 -4.186 -2.972 2.722 159 HG LEU 20 HG LEU 20 -2.236 -1.754 3.613 160 HD11 LEU 20 HD11 LEU 20 -1.825 0.547 2.953 161 HD12 LEU 20 HD12 LEU 20 -3.086 0.435 1.726 162 HD13 LEU 20 HD13 LEU 20 -1.625 -0.542 1.581 163 HD21 LEU 20 HD21 LEU 20 -4.756 -0.107 3.526 164 HD22 LEU 20 HD22 LEU 20 -3.482 -0.002 4.739 165 HD23 LEU 20 HD23 LEU 20 -4.458 -1.466 4.607 166 H GLN 21 HN GLN 21 -2.552 -4.968 2.621 167 HA GLN 21 HA GLN 21 -0.113 -4.409 3.912 168 HB2 GLN 21 HB2 GLN 21 -1.763 -5.981 4.812 169 HB3 GLN 21 HB1 GLN 21 -1.481 -7.070 3.460 170 HG2 GLN 21 HG2 GLN 21 -0.346 -7.797 5.503 171 HG3 GLN 21 HG1 GLN 21 0.784 -7.458 4.194 172 HE21 GLN 21 HE21 GLN 21 2.491 -7.140 5.611 173 HE22 GLN 21 HE22 GLN 21 2.623 -5.729 6.598 174 H ARG 22 HN ARG 22 -0.866 -6.526 1.179 175 HA ARG 22 HA ARG 22 1.700 -7.393 0.532 176 HB2 ARG 22 HB2 ARG 22 -0.270 -8.326 -0.512 177 HB3 ARG 22 HB1 ARG 22 -0.697 -6.772 -1.204 178 HG2 ARG 22 HG2 ARG 22 1.335 -6.886 -2.606 179 HG3 ARG 22 HG1 ARG 22 1.641 -8.503 -1.965 180 HD2 ARG 22 HD2 ARG 22 -0.501 -9.267 -2.831 181 HD3 ARG 22 HD1 ARG 22 -0.853 -7.648 -3.428 182 HE ARG 22 HE ARG 22 1.514 -9.054 -4.433 183 HH11 ARG 22 HH11 ARG 22 -1.668 -7.674 -4.996 184 HH12 ARG 22 HH12 ARG 22 -1.575 -7.877 -6.720 185 HH21 ARG 22 HH21 ARG 22 1.628 -9.309 -6.691 186 HH22 ARG 22 HH22 ARG 22 0.301 -8.798 -7.684 187 H HIS 23 HN HIS 23 -0.043 -4.476 -0.353 188 HA HIS 23 HA HIS 23 1.922 -3.387 -2.055 189 HB2 HIS 23 HB2 HIS 23 -0.297 -2.558 -2.234 190 HB3 HIS 23 HB1 HIS 23 -0.371 -2.178 -0.517 191 HD1 HIS 23 HD1 HIS 23 0.888 -0.808 -3.793 192 HD2 HIS 23 HD2 HIS 23 0.854 0.167 0.263 193 HE1 HIS 23 HE1 HIS 23 1.708 1.596 -3.611 194 H LYS 24 HN LYS 24 1.313 -2.997 1.426 195 HA LYS 24 HA LYS 24 3.109 -0.973 2.003 196 HB2 LYS 24 HB2 LYS 24 2.359 -3.406 3.616 197 HB3 LYS 24 HB1 LYS 24 3.383 -2.128 4.250 198 HG2 LYS 24 HG2 LYS 24 1.557 -0.517 3.900 199 HG3 LYS 24 HG1 LYS 24 0.528 -1.835 3.331 200 HD2 LYS 24 HD2 LYS 24 0.758 -2.955 5.492 201 HD3 LYS 24 HD1 LYS 24 1.809 -1.657 6.059 202 HE2 LYS 24 HE2 LYS 24 -0.040 -0.060 5.785 203 HE3 LYS 24 HE1 LYS 24 -1.083 -1.374 5.241 204 HZ1 LYS 24 HZ1 LYS 24 0.219 -1.241 7.905 205 HZ2 LYS 24 HZ2 LYS 24 -0.879 -2.417 7.377 206 HZ3 LYS 24 HZ3 LYS 24 -1.387 -0.821 7.592 207 H ARG 25 HN ARG 25 3.714 -4.340 1.338 208 HA ARG 25 HA ARG 25 6.412 -4.353 2.238 209 HB2 ARG 25 HB2 ARG 25 4.839 -6.230 0.479 210 HB3 ARG 25 HB1 ARG 25 6.504 -6.530 0.963 211 HG2 ARG 25 HG2 ARG 25 5.848 -6.546 3.298 212 HG3 ARG 25 HG1 ARG 25 4.187 -6.166 2.850 213 HD2 ARG 25 HD2 ARG 25 4.019 -8.275 1.650 214 HD3 ARG 25 HD1 ARG 25 5.693 -8.651 2.046 215 HE ARG 25 HE ARG 25 4.982 -8.689 4.409 216 HH11 ARG 25 HH11 ARG 25 2.606 -9.205 1.882 217 HH12 ARG 25 HH12 ARG 25 1.481 -10.001 2.934 218 HH21 ARG 25 HH21 ARG 25 1.994 -10.317 5.157 219 HH22 ARG 25 HH22 ARG 25 3.512 -9.756 5.785 220 H THR 26 HN THR 26 5.088 -2.766 -0.338 221 HA THR 26 HA THR 26 7.372 -3.149 -2.099 222 HB THR 26 HB THR 26 4.899 -2.730 -2.861 223 HG1 THR 26 HG1 THR 26 7.108 -2.600 -4.068 224 HG21 THR 26 HG21 THR 26 5.878 0.104 -2.472 225 HG22 THR 26 HG22 THR 26 4.515 -0.653 -1.646 226 HG23 THR 26 HG23 THR 26 4.441 -0.363 -3.384 227 H HIS 27 HN HIS 27 6.296 -0.998 0.397 228 HA HIS 27 HA HIS 27 8.250 1.041 -0.295 229 HB2 HIS 27 HB2 HIS 27 6.397 0.795 2.085 230 HB3 HIS 27 HB1 HIS 27 7.511 2.132 1.839 231 HD1 HIS 27 HD1 HIS 27 6.974 3.603 -0.464 232 HD2 HIS 27 HD2 HIS 27 3.968 1.137 1.048 233 HE1 HIS 27 HE1 HIS 27 4.781 4.427 -1.465 234 H THR 28 HN THR 28 7.746 -1.477 2.100 235 HA THR 28 HA THR 28 10.322 -0.868 3.341 236 HB THR 28 HB THR 28 9.489 -2.644 5.015 237 HG1 THR 28 HG1 THR 28 6.892 -2.107 4.517 238 HG21 THR 28 HG21 THR 28 8.093 -1.000 6.187 239 HG22 THR 28 HG22 THR 28 7.974 -0.046 4.710 240 HG23 THR 28 HG23 THR 28 9.535 -0.243 5.507 241 H GLY 29 HN GLY 29 9.967 -2.211 0.705 242 HA2 GLY 29 HA2 GLY 29 12.007 -4.129 0.937 243 HA3 GLY 29 HA1 GLY 29 10.460 -4.966 0.876 244 H GLU 30 HN GLU 30 11.305 -5.879 -1.129 245 HA GLU 30 HA GLU 30 11.345 -6.064 -3.390 246 HB2 GLU 30 HB2 GLU 30 8.979 -5.190 -2.970 247 HB3 GLU 30 HB1 GLU 30 9.582 -3.617 -3.461 248 HG2 GLU 30 HG2 GLU 30 10.264 -4.642 -5.633 249 HG3 GLU 30 HG1 GLU 30 9.442 -6.117 -5.124 250 H LYS 31 HN LYS 31 13.577 -4.960 -2.515 251 HA LYS 31 HA LYS 31 14.048 -2.486 -4.008 252 HB2 LYS 31 HB2 LYS 31 15.757 -3.885 -1.940 253 HB3 LYS 31 HB1 LYS 31 16.160 -2.366 -2.724 254 HG2 LYS 31 HG2 LYS 31 14.198 -1.317 -1.730 255 HG3 LYS 31 HG1 LYS 31 13.767 -2.846 -0.962 256 HD2 LYS 31 HD2 LYS 31 15.829 -2.804 0.325 257 HD3 LYS 31 HD1 LYS 31 16.319 -1.311 -0.478 258 HE2 LYS 31 HE2 LYS 31 14.392 -0.158 0.473 259 HE3 LYS 31 HE1 LYS 31 13.869 -1.652 1.249 260 HZ1 LYS 31 HZ1 LYS 31 15.044 -0.196 2.782 261 HZ2 LYS 31 HZ2 LYS 31 16.420 -0.238 1.802 262 HZ3 LYS 31 HZ3 LYS 31 15.882 -1.647 2.562 263 HN1 NH2 32 HN1 NH2 32 16.005 -5.350 -3.295 264 HN2 NH2 32 HN2 NH2 32 16.613 -5.556 -4.900 Start of MODEL 8 1 H1 ARG 1 HT1 ARG 1 -13.595 5.192 1.235 2 H2 ARG 1 HT2 ARG 1 -14.298 3.956 0.324 3 H3 ARG 1 HT3 ARG 1 -13.548 5.254 -0.455 4 HA ARG 1 HA ARG 1 -12.189 3.263 -0.503 5 HB2 ARG 1 HB2 ARG 1 -10.117 4.281 0.446 6 HB3 ARG 1 HB1 ARG 1 -11.020 5.359 -0.606 7 HG2 ARG 1 HG2 ARG 1 -11.895 6.556 1.288 8 HG3 ARG 1 HG1 ARG 1 -11.154 5.407 2.401 9 HD2 ARG 1 HD2 ARG 1 -9.832 7.438 2.281 10 HD3 ARG 1 HD1 ARG 1 -8.933 6.083 1.604 11 HE ARG 1 HE ARG 1 -9.985 7.103 -0.602 12 HH11 ARG 1 HH11 ARG 1 -8.507 8.749 2.109 13 HH12 ARG 1 HH12 ARG 1 -7.911 10.065 1.147 14 HH21 ARG 1 HH21 ARG 1 -9.204 8.825 -1.871 15 HH22 ARG 1 HH22 ARG 1 -8.308 10.110 -1.122 16 HA PRO 2 HA PRO 2 -12.892 0.850 3.251 17 HB2 PRO 2 HB2 PRO 2 -11.494 -1.163 1.585 18 HB3 PRO 2 HB1 PRO 2 -13.039 -1.285 2.435 19 HG2 PRO 2 HG2 PRO 2 -12.967 -1.055 -0.217 20 HG3 PRO 2 HG1 PRO 2 -14.208 -0.218 0.735 21 HD2 PRO 2 HD2 PRO 2 -11.691 0.880 -0.475 22 HD3 PRO 2 HD1 PRO 2 -13.320 1.584 -0.427 23 H PHE 3 HN PHE 3 -9.908 0.841 1.315 24 HA PHE 3 HA PHE 3 -8.373 1.098 3.796 25 HB2 PHE 3 HB2 PHE 3 -7.809 -0.895 1.589 26 HB3 PHE 3 HB1 PHE 3 -6.667 -0.490 2.863 27 HD1 PHE 3 HD1 PHE 3 -9.714 -2.273 2.016 28 HD2 PHE 3 HD2 PHE 3 -7.107 -1.129 5.175 29 HE1 PHE 3 HE1 PHE 3 -10.770 -3.937 3.487 30 HE2 PHE 3 HE2 PHE 3 -8.151 -2.791 6.650 31 HZ PHE 3 HZ PHE 3 -9.993 -4.199 5.807 32 H NLE 4 HN NLE 4 -6.237 2.002 3.468 33 HA NLE 4 HA NLE 4 -5.679 3.208 0.895 34 HB2 NLE 4 HB1 NLE 4 -6.257 4.873 3.349 35 HB3 NLE 4 HB2 NLE 4 -7.215 4.823 1.878 36 HG2 NLE 4 HG1 NLE 4 -5.446 5.854 0.623 37 HG3 NLE 4 HG2 NLE 4 -4.365 5.774 2.016 38 HD2 NLE 4 HD1 NLE 4 -5.886 7.270 3.255 39 HD3 NLE 4 HD2 NLE 4 -6.904 7.393 1.814 40 HE1 NLE 4 HE1 NLE 4 -5.404 9.308 1.982 41 HE2 NLE 4 HE2 NLE 4 -5.009 8.328 0.569 42 HE3 NLE 4 HE3 NLE 4 -4.012 8.226 2.020 43 H CYS 5 HN CYS 5 -3.561 3.501 0.583 44 HA CYS 5 HA CYS 5 -1.668 2.881 2.668 45 HB2 CYS 5 HB2 CYS 5 -1.134 2.157 0.421 46 HB3 CYS 5 HB1 CYS 5 -1.321 3.795 -0.195 47 H THR 6 HN THR 6 -0.944 4.332 4.085 48 HA THR 6 HA THR 6 -1.563 7.138 3.627 49 HB THR 6 HB THR 6 -0.773 7.367 6.040 50 HG1 THR 6 HG1 THR 6 -1.105 4.551 6.140 51 HG21 THR 6 HG21 THR 6 -3.083 5.503 5.472 52 HG22 THR 6 HG22 THR 6 -3.143 7.264 5.407 53 HG23 THR 6 HG23 THR 6 -2.851 6.450 6.943 54 H TRP 7 HN TRP 7 0.889 5.344 2.653 55 HA TRP 7 HA TRP 7 3.174 6.664 3.665 56 HB2 TRP 7 HB2 TRP 7 3.027 4.434 2.358 57 HB3 TRP 7 HB1 TRP 7 3.047 5.448 0.918 58 HD1 TRP 7 HD1 TRP 7 5.328 6.825 0.428 59 HE1 TRP 7 HE1 TRP 7 7.758 6.397 1.181 60 HE3 TRP 7 HE3 TRP 7 4.416 3.565 4.248 61 HZ2 TRP 7 HZ2 TRP 7 9.097 4.868 3.144 62 HZ3 TRP 7 HZ3 TRP 7 6.324 2.665 5.514 63 HH2 TRP 7 HH2 TRP 7 8.612 3.300 4.973 64 H SER 8 HN SER 8 4.060 8.533 3.167 65 HA SER 8 HA SER 8 2.656 10.526 1.835 66 HB2 SER 8 HB2 SER 8 4.469 10.822 3.565 67 HB3 SER 8 HB1 SER 8 5.640 10.496 2.291 68 HG SER 8 HG SER 8 3.716 12.587 2.268 69 H TYR 9 HN TYR 9 2.829 11.467 -0.147 70 HA TYR 9 HA TYR 9 3.164 11.694 -2.364 71 HB2 TYR 9 HB2 TYR 9 5.668 10.077 -1.884 72 HB3 TYR 9 HB1 TYR 9 5.277 10.912 -3.381 73 HD1 TYR 9 HD1 TYR 9 7.016 11.144 -0.348 74 HD2 TYR 9 HD2 TYR 9 4.760 13.499 -3.082 75 HE1 TYR 9 HE1 TYR 9 8.091 13.175 0.518 76 HE2 TYR 9 HE2 TYR 9 5.831 15.533 -2.220 77 HH TYR 9 HH TYR 9 6.942 16.276 -0.121 78 H CYS 10 HN CYS 10 2.378 8.868 -0.935 79 HA CYS 10 HA CYS 10 2.074 7.486 -3.505 80 HB2 CYS 10 HB2 CYS 10 3.299 6.288 -1.680 81 HB3 CYS 10 HB1 CYS 10 1.817 6.313 -0.735 82 H GLY 11 HN GLY 11 0.231 7.382 -0.441 83 HA2 GLY 11 HA2 GLY 11 -2.029 7.469 -0.045 84 HA3 GLY 11 HA1 GLY 11 -2.030 8.761 -1.232 85 H LYS 12 HN LYS 12 -1.502 5.255 -1.514 86 HA LYS 12 HA LYS 12 -3.298 5.199 -3.801 87 HB2 LYS 12 HB2 LYS 12 -1.088 4.107 -3.934 88 HB3 LYS 12 HB1 LYS 12 -1.546 3.035 -2.621 89 HG2 LYS 12 HG2 LYS 12 -3.237 2.007 -3.974 90 HG3 LYS 12 HG1 LYS 12 -2.946 3.163 -5.278 91 HD2 LYS 12 HD2 LYS 12 -0.728 2.307 -5.616 92 HD3 LYS 12 HD1 LYS 12 -0.866 1.270 -4.197 93 HE2 LYS 12 HE2 LYS 12 -1.183 -0.080 -6.154 94 HE3 LYS 12 HE1 LYS 12 -2.730 0.074 -5.323 95 HZ1 LYS 12 HZ1 LYS 12 -3.336 1.818 -6.901 96 HZ2 LYS 12 HZ2 LYS 12 -3.019 0.350 -7.673 97 HZ3 LYS 12 HZ3 LYS 12 -1.873 1.591 -7.720 98 H ARG 13 HN ARG 13 -5.295 4.291 -3.794 99 HA ARG 13 HA ARG 13 -6.377 3.515 -1.203 100 HB2 ARG 13 HB2 ARG 13 -8.553 3.744 -2.200 101 HB3 ARG 13 HB1 ARG 13 -7.584 5.126 -2.697 102 HG2 ARG 13 HG2 ARG 13 -7.316 4.291 -4.877 103 HG3 ARG 13 HG1 ARG 13 -7.867 2.681 -4.411 104 HD2 ARG 13 HD2 ARG 13 -9.625 3.729 -5.625 105 HD3 ARG 13 HD1 ARG 13 -10.101 3.667 -3.931 106 HE ARG 13 HE ARG 13 -8.944 6.131 -4.250 107 HH11 ARG 13 HH11 ARG 13 -11.591 4.401 -5.745 108 HH12 ARG 13 HH12 ARG 13 -12.496 5.837 -6.106 109 HH21 ARG 13 HH21 ARG 13 -10.128 8.031 -4.734 110 HH22 ARG 13 HH22 ARG 13 -11.661 7.902 -5.539 111 H PHE 14 HN PHE 14 -7.520 1.585 -0.810 112 HA PHE 14 HA PHE 14 -7.388 -0.524 -2.839 113 HB2 PHE 14 HB2 PHE 14 -6.406 -0.845 0.010 114 HB3 PHE 14 HB1 PHE 14 -6.627 -2.162 -1.138 115 HD1 PHE 14 HD1 PHE 14 -4.550 0.636 -0.144 116 HD2 PHE 14 HD2 PHE 14 -5.168 -2.394 -3.054 117 HE1 PHE 14 HE1 PHE 14 -2.267 0.986 -0.992 118 HE2 PHE 14 HE2 PHE 14 -2.888 -2.057 -3.901 119 HZ PHE 14 HZ PHE 14 -1.438 -0.363 -2.866 120 H THR 15 HN THR 15 -8.799 -2.341 -2.331 121 HA THR 15 HA THR 15 -11.123 -1.479 -0.764 122 HB THR 15 HB THR 15 -12.310 -3.296 -2.102 123 HG1 THR 15 HG1 THR 15 -11.273 -4.048 -3.923 124 HG21 THR 15 HG21 THR 15 -12.600 -0.919 -2.595 125 HG22 THR 15 HG22 THR 15 -12.561 -1.862 -4.086 126 HG23 THR 15 HG23 THR 15 -11.143 -0.938 -3.589 127 H ARG 16 HN ARG 16 -8.533 -3.620 -0.733 128 HA ARG 16 HA ARG 16 -9.754 -5.134 1.449 129 HB2 ARG 16 HB2 ARG 16 -8.680 -7.229 0.546 130 HB3 ARG 16 HB1 ARG 16 -10.056 -6.635 -0.373 131 HG2 ARG 16 HG2 ARG 16 -8.596 -5.699 -2.039 132 HG3 ARG 16 HG1 ARG 16 -7.179 -6.147 -1.090 133 HD2 ARG 16 HD2 ARG 16 -7.588 -7.716 -2.932 134 HD3 ARG 16 HD1 ARG 16 -7.710 -8.500 -1.360 135 HE ARG 16 HE ARG 16 -10.273 -7.803 -1.915 136 HH11 ARG 16 HH11 ARG 16 -7.823 -9.553 -3.695 137 HH12 ARG 16 HH12 ARG 16 -8.966 -10.577 -4.503 138 HH21 ARG 16 HH21 ARG 16 -11.779 -9.143 -2.980 139 HH22 ARG 16 HH22 ARG 16 -11.218 -10.344 -4.102 140 H SER 17 HN SER 17 -8.311 -5.965 2.955 141 HA SER 17 HA SER 17 -6.168 -4.172 3.438 142 HB2 SER 17 HB2 SER 17 -5.846 -5.702 5.480 143 HB3 SER 17 HB1 SER 17 -7.379 -4.844 5.338 144 HG SER 17 HG SER 17 -7.002 -7.444 5.551 145 H ASP 18 HN ASP 18 -6.335 -7.552 2.427 146 HA ASP 18 HA ASP 18 -3.616 -8.168 2.763 147 HB2 ASP 18 HB2 ASP 18 -5.758 -9.275 0.978 148 HB3 ASP 18 HB1 ASP 18 -4.095 -9.821 0.806 149 H GLU 19 HN GLU 19 -5.341 -6.649 0.105 150 HA GLU 19 HA GLU 19 -3.174 -6.601 -1.708 151 HB2 GLU 19 HB2 GLU 19 -5.639 -6.216 -2.234 152 HB3 GLU 19 HB1 GLU 19 -5.426 -4.593 -1.598 153 HG2 GLU 19 HG2 GLU 19 -5.263 -4.506 -3.966 154 HG3 GLU 19 HG1 GLU 19 -3.660 -4.219 -3.289 155 H LEU 20 HN LEU 20 -4.451 -4.226 0.602 156 HA LEU 20 HA LEU 20 -2.558 -2.217 0.175 157 HB2 LEU 20 HB2 LEU 20 -4.501 -1.700 1.425 158 HB3 LEU 20 HB1 LEU 20 -4.190 -2.979 2.580 159 HG LEU 20 HG LEU 20 -2.203 -1.727 3.383 160 HD11 LEU 20 HD11 LEU 20 -1.763 -0.462 1.329 161 HD12 LEU 20 HD12 LEU 20 -1.903 0.590 2.737 162 HD13 LEU 20 HD13 LEU 20 -3.240 0.464 1.596 163 HD21 LEU 20 HD21 LEU 20 -3.439 -0.057 4.616 164 HD22 LEU 20 HD22 LEU 20 -4.396 -1.534 4.484 165 HD23 LEU 20 HD23 LEU 20 -4.764 -0.148 3.458 166 H GLN 21 HN GLN 21 -2.524 -4.935 2.457 167 HA GLN 21 HA GLN 21 -0.145 -4.234 3.769 168 HB2 GLN 21 HB2 GLN 21 -1.514 -6.897 3.402 169 HB3 GLN 21 HB1 GLN 21 -0.087 -6.684 4.409 170 HG2 GLN 21 HG2 GLN 21 -1.256 -5.190 5.865 171 HG3 GLN 21 HG1 GLN 21 -2.658 -5.169 4.797 172 HE21 GLN 21 HE21 GLN 21 -2.415 -5.918 7.614 173 HE22 GLN 21 HE22 GLN 21 -3.029 -7.531 7.725 174 H ARG 22 HN ARG 22 -0.693 -6.408 1.005 175 HA ARG 22 HA ARG 22 2.007 -7.145 0.669 176 HB2 ARG 22 HB2 ARG 22 -0.248 -6.971 -1.335 177 HB3 ARG 22 HB1 ARG 22 1.338 -7.625 -1.717 178 HG2 ARG 22 HG2 ARG 22 1.025 -9.329 0.033 179 HG3 ARG 22 HG1 ARG 22 -0.595 -8.696 0.326 180 HD2 ARG 22 HD2 ARG 22 0.429 -9.894 -2.243 181 HD3 ARG 22 HD1 ARG 22 -0.700 -10.639 -1.116 182 HE ARG 22 HE ARG 22 -1.318 -8.187 -2.637 183 HH11 ARG 22 HH11 ARG 22 -2.258 -11.295 -1.317 184 HH12 ARG 22 HH12 ARG 22 -3.864 -11.220 -1.964 185 HH21 ARG 22 HH21 ARG 22 -3.417 -8.086 -3.486 186 HH22 ARG 22 HH22 ARG 22 -4.531 -9.394 -3.194 187 H HIS 23 HN HIS 23 0.102 -4.474 -0.560 188 HA HIS 23 HA HIS 23 2.048 -3.318 -2.222 189 HB2 HIS 23 HB2 HIS 23 -0.201 -2.590 -2.468 190 HB3 HIS 23 HB1 HIS 23 -0.342 -2.202 -0.758 191 HD1 HIS 23 HD1 HIS 23 0.715 -0.733 -4.027 192 HD2 HIS 23 HD2 HIS 23 0.909 0.179 0.040 193 HE1 HIS 23 HE1 HIS 23 1.480 1.695 -3.853 194 H LYS 24 HN LYS 24 1.293 -2.803 1.205 195 HA LYS 24 HA LYS 24 3.120 -0.709 1.629 196 HB2 LYS 24 HB2 LYS 24 1.983 -2.734 3.551 197 HB3 LYS 24 HB1 LYS 24 2.943 -1.348 4.048 198 HG2 LYS 24 HG2 LYS 24 1.257 0.145 3.038 199 HG3 LYS 24 HG1 LYS 24 0.287 -1.270 2.629 200 HD2 LYS 24 HD2 LYS 24 -0.544 -0.247 4.664 201 HD3 LYS 24 HD1 LYS 24 0.132 -1.837 5.015 202 HE2 LYS 24 HE2 LYS 24 2.172 -0.821 5.843 203 HE3 LYS 24 HE1 LYS 24 1.584 0.780 5.405 204 HZ1 LYS 24 HZ1 LYS 24 -0.151 0.589 7.028 205 HZ2 LYS 24 HZ2 LYS 24 1.326 0.262 7.780 206 HZ3 LYS 24 HZ3 LYS 24 0.280 -1.006 7.382 207 H ARG 25 HN ARG 25 3.516 -4.165 1.517 208 HA ARG 25 HA ARG 25 6.018 -4.324 2.802 209 HB2 ARG 25 HB2 ARG 25 4.775 -6.074 0.683 210 HB3 ARG 25 HB1 ARG 25 6.276 -6.464 1.515 211 HG2 ARG 25 HG2 ARG 25 5.084 -6.467 3.647 212 HG3 ARG 25 HG1 ARG 25 3.582 -6.092 2.804 213 HD2 ARG 25 HD2 ARG 25 3.675 -8.454 3.266 214 HD3 ARG 25 HD1 ARG 25 3.817 -8.195 1.531 215 HE ARG 25 HE ARG 25 6.372 -8.355 2.192 216 HH11 ARG 25 HH11 ARG 25 3.681 -10.321 3.272 217 HH12 ARG 25 HH12 ARG 25 4.644 -11.750 3.473 218 HH21 ARG 25 HH21 ARG 25 6.895 -11.701 3.012 219 HH22 ARG 25 HH22 ARG 25 7.641 -10.235 2.461 220 H THR 26 HN THR 26 5.085 -3.186 -0.312 221 HA THR 26 HA THR 26 7.640 -3.426 -1.550 222 HB THR 26 HB THR 26 5.466 -1.459 -2.279 223 HG1 THR 26 HG1 THR 26 5.049 -3.356 -3.831 224 HG21 THR 26 HG21 THR 26 7.670 -1.170 -3.369 225 HG22 THR 26 HG22 THR 26 6.402 -1.619 -4.508 226 HG23 THR 26 HG23 THR 26 7.566 -2.826 -3.964 227 H HIS 27 HN HIS 27 6.074 -0.987 0.465 228 HA HIS 27 HA HIS 27 8.178 0.955 0.079 229 HB2 HIS 27 HB2 HIS 27 6.016 0.796 2.193 230 HB3 HIS 27 HB1 HIS 27 7.150 2.124 2.035 231 HD1 HIS 27 HD1 HIS 27 6.926 3.385 -0.512 232 HD2 HIS 27 HD2 HIS 27 3.700 1.246 1.036 233 HE1 HIS 27 HE1 HIS 27 4.834 4.255 -1.695 234 H THR 28 HN THR 28 7.241 -1.400 2.517 235 HA THR 28 HA THR 28 9.505 -0.712 4.200 236 HB THR 28 HB THR 28 8.498 -2.540 5.691 237 HG1 THR 28 HG1 THR 28 6.305 -2.174 3.886 238 HG21 THR 28 HG21 THR 28 6.842 -0.101 5.032 239 HG22 THR 28 HG22 THR 28 8.208 -0.158 6.146 240 HG23 THR 28 HG23 THR 28 6.730 -1.046 6.516 241 H GLY 29 HN GLY 29 10.709 -1.552 2.099 242 HA2 GLY 29 HA2 GLY 29 11.062 -4.444 2.137 243 HA3 GLY 29 HA1 GLY 29 11.810 -3.315 1.015 244 H GLU 30 HN GLU 30 13.926 -3.714 1.210 245 HA GLU 30 HA GLU 30 15.154 -4.393 3.700 246 HB2 GLU 30 HB2 GLU 30 16.459 -3.552 1.105 247 HB3 GLU 30 HB1 GLU 30 17.245 -4.369 2.447 248 HG2 GLU 30 HG2 GLU 30 15.737 -6.300 2.087 249 HG3 GLU 30 HG1 GLU 30 15.091 -5.481 0.668 250 H LYS 31 HN LYS 31 14.359 -1.472 2.135 251 HA LYS 31 HA LYS 31 16.116 0.019 3.971 252 HB2 LYS 31 HB2 LYS 31 15.164 0.878 1.230 253 HB3 LYS 31 HB1 LYS 31 16.207 1.807 2.297 254 HG2 LYS 31 HG2 LYS 31 17.973 0.224 2.068 255 HG3 LYS 31 HG1 LYS 31 16.922 -0.902 1.207 256 HD2 LYS 31 HD2 LYS 31 16.692 0.777 -0.604 257 HD3 LYS 31 HD1 LYS 31 17.857 1.799 0.243 258 HE2 LYS 31 HE2 LYS 31 19.554 0.086 0.041 259 HE3 LYS 31 HE1 LYS 31 18.392 -1.013 -0.699 260 HZ1 LYS 31 HZ1 LYS 31 19.337 1.553 -1.848 261 HZ2 LYS 31 HZ2 LYS 31 18.192 0.530 -2.556 262 HZ3 LYS 31 HZ3 LYS 31 19.787 0.005 -2.363 263 HN1 NH2 32 HN1 NH2 32 13.508 1.153 1.894 264 HN2 NH2 32 HN2 NH2 32 12.476 1.693 3.172 Start of MODEL 9 1 H1 ARG 1 HT1 ARG 1 -13.133 5.488 0.237 2 H2 ARG 1 HT2 ARG 1 -13.433 4.082 -0.644 3 H3 ARG 1 HT3 ARG 1 -12.690 5.402 -1.393 4 HA ARG 1 HA ARG 1 -11.068 3.713 -0.919 5 HB2 ARG 1 HB2 ARG 1 -10.846 6.138 0.882 6 HB3 ARG 1 HB1 ARG 1 -9.511 5.071 0.474 7 HG2 ARG 1 HG2 ARG 1 -9.749 5.669 -1.882 8 HG3 ARG 1 HG1 ARG 1 -11.089 6.739 -1.474 9 HD2 ARG 1 HD2 ARG 1 -9.629 8.147 -0.169 10 HD3 ARG 1 HD1 ARG 1 -8.286 7.026 -0.396 11 HE ARG 1 HE ARG 1 -9.284 7.879 -2.901 12 HH11 ARG 1 HH11 ARG 1 -7.457 9.102 -0.175 13 HH12 ARG 1 HH12 ARG 1 -6.497 10.172 -1.142 14 HH21 ARG 1 HH21 ARG 1 -8.044 9.308 -4.165 15 HH22 ARG 1 HH22 ARG 1 -6.842 10.302 -3.409 16 HA PRO 2 HA PRO 2 -12.790 1.604 2.802 17 HB2 PRO 2 HB2 PRO 2 -11.580 -0.726 1.442 18 HB3 PRO 2 HB1 PRO 2 -13.223 -0.518 2.061 19 HG2 PRO 2 HG2 PRO 2 -12.728 -0.522 -0.565 20 HG3 PRO 2 HG1 PRO 2 -13.953 0.550 0.139 21 HD2 PRO 2 HD2 PRO 2 -11.155 1.186 -0.733 22 HD3 PRO 2 HD1 PRO 2 -12.645 2.120 -0.970 23 H PHE 3 HN PHE 3 -9.736 0.869 1.167 24 HA PHE 3 HA PHE 3 -8.351 1.165 3.746 25 HB2 PHE 3 HB2 PHE 3 -7.671 -0.782 1.522 26 HB3 PHE 3 HB1 PHE 3 -6.723 -0.534 2.982 27 HD1 PHE 3 HD1 PHE 3 -9.700 -2.044 1.559 28 HD2 PHE 3 HD2 PHE 3 -7.563 -1.274 5.153 29 HE1 PHE 3 HE1 PHE 3 -11.071 -3.718 2.728 30 HE2 PHE 3 HE2 PHE 3 -8.928 -2.952 6.328 31 HZ PHE 3 HZ PHE 3 -10.682 -4.177 5.114 32 H NLE 4 HN NLE 4 -6.464 2.391 3.663 33 HA NLE 4 HA NLE 4 -5.722 3.466 1.042 34 HB2 NLE 4 HB1 NLE 4 -6.346 5.145 3.479 35 HB3 NLE 4 HB2 NLE 4 -7.331 5.031 2.030 36 HG2 NLE 4 HG1 NLE 4 -5.621 6.089 0.716 37 HG3 NLE 4 HG2 NLE 4 -4.508 6.079 2.087 38 HD2 NLE 4 HD1 NLE 4 -6.058 7.555 3.322 39 HD3 NLE 4 HD2 NLE 4 -7.114 7.601 1.902 40 HE1 NLE 4 HE1 NLE 4 -5.303 8.590 0.589 41 HE2 NLE 4 HE2 NLE 4 -4.249 8.543 2.003 42 HE3 NLE 4 HE3 NLE 4 -5.678 9.577 1.999 43 H CYS 5 HN CYS 5 -3.613 3.480 0.750 44 HA CYS 5 HA CYS 5 -1.774 3.068 2.927 45 HB2 CYS 5 HB2 CYS 5 -1.284 2.068 0.754 46 HB3 CYS 5 HB1 CYS 5 -1.323 3.650 -0.009 47 H THR 6 HN THR 6 -1.200 4.698 4.219 48 HA THR 6 HA THR 6 -1.597 7.420 3.272 49 HB THR 6 HB THR 6 -1.122 7.962 5.740 50 HG1 THR 6 HG1 THR 6 -1.896 5.335 6.312 51 HG21 THR 6 HG21 THR 6 -3.355 8.027 4.778 52 HG22 THR 6 HG22 THR 6 -3.414 7.322 6.394 53 HG23 THR 6 HG23 THR 6 -3.512 6.282 4.972 54 H TRP 7 HN TRP 7 0.765 5.552 2.665 55 HA TRP 7 HA TRP 7 3.075 6.729 3.788 56 HB2 TRP 7 HB2 TRP 7 2.839 4.515 2.477 57 HB3 TRP 7 HB1 TRP 7 2.968 5.514 1.036 58 HD1 TRP 7 HD1 TRP 7 5.339 6.843 0.703 59 HE1 TRP 7 HE1 TRP 7 7.713 6.205 1.472 60 HE3 TRP 7 HE3 TRP 7 4.122 3.397 4.265 61 HZ2 TRP 7 HZ2 TRP 7 8.904 4.459 3.346 62 HZ3 TRP 7 HZ3 TRP 7 5.937 2.282 5.497 63 HH2 TRP 7 HH2 TRP 7 8.274 2.801 5.044 64 H SER 8 HN SER 8 4.408 8.345 3.039 65 HA SER 8 HA SER 8 3.221 10.586 1.881 66 HB2 SER 8 HB2 SER 8 5.205 10.647 3.367 67 HB3 SER 8 HB1 SER 8 6.175 9.943 2.076 68 HG SER 8 HG SER 8 4.736 12.365 1.754 69 H TYR 9 HN TYR 9 3.063 11.348 -0.123 70 HA TYR 9 HA TYR 9 3.138 11.542 -2.376 71 HB2 TYR 9 HB2 TYR 9 5.633 9.848 -2.220 72 HB3 TYR 9 HB1 TYR 9 5.111 10.787 -3.611 73 HD1 TYR 9 HD1 TYR 9 7.406 10.767 -1.087 74 HD2 TYR 9 HD2 TYR 9 4.514 13.369 -2.806 75 HE1 TYR 9 HE1 TYR 9 8.649 12.703 -0.237 76 HE2 TYR 9 HE2 TYR 9 5.754 15.309 -1.958 77 HH TYR 9 HH TYR 9 8.902 15.126 -0.834 78 H CYS 10 HN CYS 10 2.243 8.894 -0.867 79 HA CYS 10 HA CYS 10 1.834 7.388 -3.350 80 HB2 CYS 10 HB2 CYS 10 3.055 6.214 -1.518 81 HB3 CYS 10 HB1 CYS 10 1.611 6.354 -0.523 82 H GLY 11 HN GLY 11 0.014 7.279 -0.291 83 HA2 GLY 11 HA2 GLY 11 -2.233 7.488 0.126 84 HA3 GLY 11 HA1 GLY 11 -2.217 8.744 -1.099 85 H LYS 12 HN LYS 12 -1.468 5.344 -1.668 86 HA LYS 12 HA LYS 12 -3.497 5.258 -3.723 87 HB2 LYS 12 HB2 LYS 12 -1.212 4.278 -4.027 88 HB3 LYS 12 HB1 LYS 12 -1.617 3.064 -2.821 89 HG2 LYS 12 HG2 LYS 12 -3.254 2.090 -4.210 90 HG3 LYS 12 HG1 LYS 12 -3.215 3.451 -5.335 91 HD2 LYS 12 HD2 LYS 12 -0.901 2.873 -5.929 92 HD3 LYS 12 HD1 LYS 12 -0.970 1.499 -4.824 93 HE2 LYS 12 HE2 LYS 12 -1.349 0.807 -7.148 94 HE3 LYS 12 HE1 LYS 12 -2.761 0.503 -6.140 95 HZ1 LYS 12 HZ1 LYS 12 -3.343 1.458 -8.293 96 HZ2 LYS 12 HZ2 LYS 12 -2.435 2.838 -7.941 97 HZ3 LYS 12 HZ3 LYS 12 -3.804 2.470 -7.021 98 H ARG 13 HN ARG 13 -5.379 4.108 -3.666 99 HA ARG 13 HA ARG 13 -6.158 3.147 -1.009 100 HB2 ARG 13 HB2 ARG 13 -8.414 3.648 -1.536 101 HB3 ARG 13 HB1 ARG 13 -7.464 5.022 -2.077 102 HG2 ARG 13 HG2 ARG 13 -8.289 2.827 -3.949 103 HG3 ARG 13 HG1 ARG 13 -9.336 4.199 -3.594 104 HD2 ARG 13 HD2 ARG 13 -7.542 5.716 -4.361 105 HD3 ARG 13 HD1 ARG 13 -6.570 4.311 -4.792 106 HE ARG 13 HE ARG 13 -8.871 3.898 -6.145 107 HH11 ARG 13 HH11 ARG 13 -6.659 6.604 -5.946 108 HH12 ARG 13 HH12 ARG 13 -7.001 7.168 -7.550 109 HH21 ARG 13 HH21 ARG 13 -9.329 4.642 -8.254 110 HH22 ARG 13 HH22 ARG 13 -8.530 6.059 -8.858 111 H PHE 14 HN PHE 14 -7.367 1.249 -0.749 112 HA PHE 14 HA PHE 14 -7.374 -0.635 -3.001 113 HB2 PHE 14 HB2 PHE 14 -6.311 -1.264 -0.231 114 HB3 PHE 14 HB1 PHE 14 -6.441 -2.396 -1.576 115 HD1 PHE 14 HD1 PHE 14 -4.550 0.328 -0.122 116 HD2 PHE 14 HD2 PHE 14 -4.986 -2.184 -3.517 117 HE1 PHE 14 HE1 PHE 14 -2.317 0.998 -0.903 118 HE2 PHE 14 HE2 PHE 14 -2.754 -1.523 -4.303 119 HZ PHE 14 HZ PHE 14 -1.419 0.068 -2.989 120 H THR 15 HN THR 15 -8.792 -2.462 -2.645 121 HA THR 15 HA THR 15 -11.134 -1.649 -1.107 122 HB THR 15 HB THR 15 -10.912 -3.921 -3.089 123 HG1 THR 15 HG1 THR 15 -11.398 -1.142 -3.457 124 HG21 THR 15 HG21 THR 15 -13.338 -3.623 -3.297 125 HG22 THR 15 HG22 THR 15 -13.288 -2.339 -2.090 126 HG23 THR 15 HG23 THR 15 -12.885 -3.994 -1.634 127 H ARG 16 HN ARG 16 -8.549 -3.908 -1.024 128 HA ARG 16 HA ARG 16 -9.750 -5.112 1.360 129 HB2 ARG 16 HB2 ARG 16 -8.777 -7.327 0.725 130 HB3 ARG 16 HB1 ARG 16 -10.107 -6.798 -0.294 131 HG2 ARG 16 HG2 ARG 16 -8.524 -6.109 -2.013 132 HG3 ARG 16 HG1 ARG 16 -7.184 -6.628 -0.990 133 HD2 ARG 16 HD2 ARG 16 -7.756 -8.308 -2.692 134 HD3 ARG 16 HD1 ARG 16 -7.992 -8.920 -1.056 135 HE ARG 16 HE ARG 16 -10.370 -7.790 -2.210 136 HH11 ARG 16 HH11 ARG 16 -8.403 -10.684 -2.024 137 HH12 ARG 16 HH12 ARG 16 -9.733 -11.755 -2.324 138 HH21 ARG 16 HH21 ARG 16 -12.113 -9.192 -2.598 139 HH22 ARG 16 HH22 ARG 16 -11.845 -10.905 -2.653 140 H SER 17 HN SER 17 -8.321 -5.761 2.952 141 HA SER 17 HA SER 17 -6.128 -3.971 3.181 142 HB2 SER 17 HB2 SER 17 -7.581 -4.577 5.083 143 HB3 SER 17 HB1 SER 17 -6.956 -6.222 5.020 144 HG SER 17 HG SER 17 -5.115 -5.581 5.879 145 H ASP 18 HN ASP 18 -6.431 -7.340 2.364 146 HA ASP 18 HA ASP 18 -3.775 -8.132 2.876 147 HB2 ASP 18 HB2 ASP 18 -5.683 -9.173 0.768 148 HB3 ASP 18 HB1 ASP 18 -4.211 -9.977 1.299 149 H GLU 19 HN GLU 19 -5.322 -6.610 0.143 150 HA GLU 19 HA GLU 19 -3.107 -6.645 -1.620 151 HB2 GLU 19 HB2 GLU 19 -5.494 -6.279 -2.286 152 HB3 GLU 19 HB1 GLU 19 -5.419 -4.701 -1.522 153 HG2 GLU 19 HG2 GLU 19 -5.151 -4.382 -3.843 154 HG3 GLU 19 HG1 GLU 19 -3.582 -4.111 -3.087 155 H LEU 20 HN LEU 20 -4.406 -4.271 0.661 156 HA LEU 20 HA LEU 20 -2.541 -2.233 0.233 157 HB2 LEU 20 HB2 LEU 20 -4.509 -1.734 1.462 158 HB3 LEU 20 HB1 LEU 20 -4.177 -2.990 2.637 159 HG LEU 20 HG LEU 20 -2.227 -1.689 3.441 160 HD11 LEU 20 HD11 LEU 20 -1.776 -0.467 1.363 161 HD12 LEU 20 HD12 LEU 20 -1.932 0.609 2.752 162 HD13 LEU 20 HD13 LEU 20 -3.259 0.458 1.601 163 HD21 LEU 20 HD21 LEU 20 -3.500 0.005 4.616 164 HD22 LEU 20 HD22 LEU 20 -4.428 -1.494 4.520 165 HD23 LEU 20 HD23 LEU 20 -4.814 -0.145 3.451 166 H GLN 21 HN GLN 21 -2.492 -4.901 2.590 167 HA GLN 21 HA GLN 21 -0.090 -4.119 3.835 168 HB2 GLN 21 HB2 GLN 21 -1.440 -6.813 3.651 169 HB3 GLN 21 HB1 GLN 21 -0.002 -6.518 4.622 170 HG2 GLN 21 HG2 GLN 21 -2.692 -5.204 4.961 171 HG3 GLN 21 HG1 GLN 21 -1.983 -6.437 6.002 172 HE21 GLN 21 HE21 GLN 21 -2.883 -3.727 6.633 173 HE22 GLN 21 HE22 GLN 21 -1.515 -2.921 7.317 174 H ARG 22 HN ARG 22 -0.723 -6.349 1.156 175 HA ARG 22 HA ARG 22 1.965 -7.150 0.794 176 HB2 ARG 22 HB2 ARG 22 0.057 -8.357 -0.196 177 HB3 ARG 22 HB1 ARG 22 -0.263 -6.986 -1.248 178 HG2 ARG 22 HG2 ARG 22 0.888 -8.657 -2.498 179 HG3 ARG 22 HG1 ARG 22 1.985 -7.301 -2.245 180 HD2 ARG 22 HD2 ARG 22 3.045 -8.509 -0.400 181 HD3 ARG 22 HD1 ARG 22 1.950 -9.865 -0.657 182 HE ARG 22 HE ARG 22 3.422 -9.164 -3.014 183 HH11 ARG 22 HH11 ARG 22 3.554 -10.964 -0.014 184 HH12 ARG 22 HH12 ARG 22 4.749 -12.082 -0.589 185 HH21 ARG 22 HH21 ARG 22 4.994 -10.646 -3.775 186 HH22 ARG 22 HH22 ARG 22 5.559 -11.909 -2.727 187 H HIS 23 HN HIS 23 0.037 -4.502 -0.462 188 HA HIS 23 HA HIS 23 1.945 -3.393 -2.200 189 HB2 HIS 23 HB2 HIS 23 -0.272 -2.610 -2.422 190 HB3 HIS 23 HB1 HIS 23 -0.415 -2.265 -0.702 191 HD1 HIS 23 HD1 HIS 23 0.624 -0.709 -3.931 192 HD2 HIS 23 HD2 HIS 23 0.868 0.081 0.158 193 HE1 HIS 23 HE1 HIS 23 1.368 1.719 -3.697 194 H LYS 24 HN LYS 24 1.267 -2.736 1.239 195 HA LYS 24 HA LYS 24 3.115 -0.679 1.603 196 HB2 LYS 24 HB2 LYS 24 2.191 -2.769 3.570 197 HB3 LYS 24 HB1 LYS 24 3.102 -1.332 4.007 198 HG2 LYS 24 HG2 LYS 24 1.259 0.052 3.089 199 HG3 LYS 24 HG1 LYS 24 0.337 -1.428 2.821 200 HD2 LYS 24 HD2 LYS 24 -0.362 -0.420 4.897 201 HD3 LYS 24 HD1 LYS 24 0.498 -1.923 5.237 202 HE2 LYS 24 HE2 LYS 24 2.513 -0.675 5.781 203 HE3 LYS 24 HE1 LYS 24 1.709 0.841 5.378 204 HZ1 LYS 24 HZ1 LYS 24 1.747 0.460 7.758 205 HZ2 LYS 24 HZ2 LYS 24 0.921 -1.004 7.566 206 HZ3 LYS 24 HZ3 LYS 24 0.157 0.451 7.182 207 H ARG 25 HN ARG 25 3.578 -4.095 1.351 208 HA ARG 25 HA ARG 25 6.155 -4.243 2.495 209 HB2 ARG 25 HB2 ARG 25 4.770 -5.980 0.458 210 HB3 ARG 25 HB1 ARG 25 6.320 -6.378 1.187 211 HG2 ARG 25 HG2 ARG 25 3.756 -5.968 2.705 212 HG3 ARG 25 HG1 ARG 25 4.419 -7.533 2.238 213 HD2 ARG 25 HD2 ARG 25 5.683 -5.503 4.079 214 HD3 ARG 25 HD1 ARG 25 4.991 -7.057 4.539 215 HE ARG 25 HE ARG 25 6.905 -7.741 2.747 216 HH11 ARG 25 HH11 ARG 25 6.906 -5.819 5.664 217 HH12 ARG 25 HH12 ARG 25 8.568 -6.144 6.032 218 HH21 ARG 25 HH21 ARG 25 9.813 -7.487 4.641 219 HH22 ARG 25 HH22 ARG 25 9.093 -8.176 3.222 220 H THR 26 HN THR 26 5.097 -2.826 -0.411 221 HA THR 26 HA THR 26 7.600 -3.208 -1.805 222 HB THR 26 HB THR 26 5.242 -2.899 -2.888 223 HG1 THR 26 HG1 THR 26 6.909 -1.289 -4.330 224 HG21 THR 26 HG21 THR 26 4.650 -0.770 -1.875 225 HG22 THR 26 HG22 THR 26 4.810 -0.579 -3.621 226 HG23 THR 26 HG23 THR 26 6.096 -0.020 -2.552 227 H HIS 27 HN HIS 27 6.170 -0.840 0.328 228 HA HIS 27 HA HIS 27 8.134 1.192 -0.252 229 HB2 HIS 27 HB2 HIS 27 6.204 0.909 2.059 230 HB3 HIS 27 HB1 HIS 27 7.272 2.283 1.829 231 HD1 HIS 27 HD1 HIS 27 6.784 3.604 -0.624 232 HD2 HIS 27 HD2 HIS 27 3.780 1.261 1.065 233 HE1 HIS 27 HE1 HIS 27 4.580 4.391 -1.643 234 H THR 28 HN THR 28 7.572 -1.219 2.251 235 HA THR 28 HA THR 28 9.898 -0.535 3.764 236 HB THR 28 HB THR 28 9.392 -2.827 4.851 237 HG1 THR 28 HG1 THR 28 6.801 -2.652 3.919 238 HG21 THR 28 HG21 THR 28 7.323 -0.622 4.898 239 HG22 THR 28 HG22 THR 28 8.781 -0.703 5.888 240 HG23 THR 28 HG23 THR 28 7.495 -1.889 6.113 241 H GLY 29 HN GLY 29 9.135 -2.774 1.200 242 HA2 GLY 29 HA2 GLY 29 11.761 -4.041 1.393 243 HA3 GLY 29 HA1 GLY 29 10.457 -4.516 0.314 244 H GLU 30 HN GLU 30 11.847 -1.301 0.787 245 HA GLU 30 HA GLU 30 12.681 -1.348 -2.035 246 HB2 GLU 30 HB2 GLU 30 10.958 0.342 -1.527 247 HB3 GLU 30 HB1 GLU 30 11.997 1.027 -0.286 248 HG2 GLU 30 HG2 GLU 30 12.022 2.340 -2.347 249 HG3 GLU 30 HG1 GLU 30 13.613 1.696 -1.951 250 H LYS 31 HN LYS 31 14.720 -0.633 -2.580 251 HA LYS 31 HA LYS 31 16.595 -0.253 -0.341 252 HB2 LYS 31 HB2 LYS 31 17.050 -1.844 -2.877 253 HB3 LYS 31 HB1 LYS 31 18.278 -1.507 -1.667 254 HG2 LYS 31 HG2 LYS 31 17.038 -2.801 -0.023 255 HG3 LYS 31 HG1 LYS 31 15.765 -3.105 -1.207 256 HD2 LYS 31 HD2 LYS 31 17.389 -4.268 -2.635 257 HD3 LYS 31 HD1 LYS 31 18.646 -3.979 -1.434 258 HE2 LYS 31 HE2 LYS 31 16.126 -5.575 -0.986 259 HE3 LYS 31 HE1 LYS 31 17.721 -6.253 -1.300 260 HZ1 LYS 31 HZ1 LYS 31 16.947 -4.618 1.057 261 HZ2 LYS 31 HZ2 LYS 31 18.503 -5.200 0.750 262 HZ3 LYS 31 HZ3 LYS 31 17.242 -6.282 1.047 263 HN1 NH2 32 HN1 NH2 32 16.376 2.000 -0.705 264 HN2 NH2 32 HN2 NH2 32 17.119 2.772 -2.065 Start of MODEL 10 1 H1 ARG 1 HT1 ARG 1 -14.853 3.381 1.046 2 H2 ARG 1 HT2 ARG 1 -14.564 4.789 0.160 3 H3 ARG 1 HT3 ARG 1 -14.395 4.800 1.842 4 HA ARG 1 HA ARG 1 -12.721 3.279 -0.071 5 HB2 ARG 1 HB2 ARG 1 -12.301 5.715 -0.053 6 HB3 ARG 1 HB1 ARG 1 -12.060 5.651 1.686 7 HG2 ARG 1 HG2 ARG 1 -10.153 4.100 1.304 8 HG3 ARG 1 HG1 ARG 1 -10.355 4.361 -0.430 9 HD2 ARG 1 HD2 ARG 1 -9.745 6.481 1.628 10 HD3 ARG 1 HD1 ARG 1 -8.602 5.795 0.476 11 HE ARG 1 HE ARG 1 -10.813 6.860 -0.908 12 HH11 ARG 1 HH11 ARG 1 -8.046 7.917 0.956 13 HH12 ARG 1 HH12 ARG 1 -7.879 9.413 0.099 14 HH21 ARG 1 HH21 ARG 1 -10.616 8.832 -2.026 15 HH22 ARG 1 HH22 ARG 1 -9.352 9.941 -1.597 16 HA PRO 2 HA PRO 2 -12.662 0.862 3.764 17 HB2 PRO 2 HB2 PRO 2 -11.331 -1.136 2.078 18 HB3 PRO 2 HB1 PRO 2 -12.833 -1.266 2.997 19 HG2 PRO 2 HG2 PRO 2 -12.804 -1.150 0.307 20 HG3 PRO 2 HG1 PRO 2 -14.114 -0.446 1.271 21 HD2 PRO 2 HD2 PRO 2 -11.793 0.905 -0.048 22 HD3 PRO 2 HD1 PRO 2 -13.486 1.427 0.066 23 H PHE 3 HN PHE 3 -9.930 0.875 1.449 24 HA PHE 3 HA PHE 3 -8.123 1.203 3.740 25 HB2 PHE 3 HB2 PHE 3 -7.736 -0.777 1.482 26 HB3 PHE 3 HB1 PHE 3 -6.554 -0.424 2.733 27 HD1 PHE 3 HD1 PHE 3 -9.602 -2.186 1.902 28 HD2 PHE 3 HD2 PHE 3 -6.990 -1.068 5.065 29 HE1 PHE 3 HE1 PHE 3 -10.595 -3.922 3.328 30 HE2 PHE 3 HE2 PHE 3 -7.977 -2.803 6.499 31 HZ PHE 3 HZ PHE 3 -9.882 -4.149 5.663 32 H NLE 4 HN NLE 4 -6.187 2.280 3.304 33 HA NLE 4 HA NLE 4 -5.583 3.166 0.631 34 HB2 NLE 4 HB1 NLE 4 -5.978 5.333 2.666 35 HB3 NLE 4 HB2 NLE 4 -7.358 4.740 1.759 36 HG2 NLE 4 HG1 NLE 4 -6.679 6.587 0.542 37 HG3 NLE 4 HG2 NLE 4 -5.946 5.246 -0.331 38 HD2 NLE 4 HD1 NLE 4 -4.308 6.966 -0.160 39 HD3 NLE 4 HD2 NLE 4 -3.832 5.672 0.950 40 HE1 NLE 4 HE1 NLE 4 -5.293 8.199 1.716 41 HE2 NLE 4 HE2 NLE 4 -3.581 7.878 1.985 42 HE3 NLE 4 HE3 NLE 4 -4.799 6.914 2.817 43 H CYS 5 HN CYS 5 -3.443 3.427 0.409 44 HA CYS 5 HA CYS 5 -1.710 2.814 2.582 45 HB2 CYS 5 HB2 CYS 5 -1.033 2.114 0.407 46 HB3 CYS 5 HB1 CYS 5 -1.203 3.738 -0.242 47 H THR 6 HN THR 6 -1.148 4.164 4.120 48 HA THR 6 HA THR 6 -1.534 7.006 3.763 49 HB THR 6 HB THR 6 -0.928 7.063 6.230 50 HG1 THR 6 HG1 THR 6 0.001 5.265 6.878 51 HG21 THR 6 HG21 THR 6 -3.246 7.073 5.474 52 HG22 THR 6 HG22 THR 6 -3.085 6.085 6.926 53 HG23 THR 6 HG23 THR 6 -3.230 5.314 5.347 54 H TRP 7 HN TRP 7 0.779 5.477 2.506 55 HA TRP 7 HA TRP 7 3.096 6.642 3.768 56 HB2 TRP 7 HB2 TRP 7 3.028 4.453 2.418 57 HB3 TRP 7 HB1 TRP 7 3.011 5.482 0.991 58 HD1 TRP 7 HD1 TRP 7 5.247 6.933 0.504 59 HE1 TRP 7 HE1 TRP 7 7.691 6.554 1.224 60 HE3 TRP 7 HE3 TRP 7 4.462 3.592 4.284 61 HZ2 TRP 7 HZ2 TRP 7 9.098 5.026 3.143 62 HZ3 TRP 7 HZ3 TRP 7 6.409 2.717 5.511 63 HH2 TRP 7 HH2 TRP 7 8.673 3.418 4.952 64 H SER 8 HN SER 8 4.060 8.487 3.275 65 HA SER 8 HA SER 8 2.653 10.549 2.046 66 HB2 SER 8 HB2 SER 8 4.402 10.854 3.770 67 HB3 SER 8 HB1 SER 8 5.625 10.392 2.588 68 HG SER 8 HG SER 8 5.395 12.668 2.788 69 H TYR 9 HN TYR 9 2.616 11.407 0.066 70 HA TYR 9 HA TYR 9 2.895 11.702 -2.153 71 HB2 TYR 9 HB2 TYR 9 5.635 10.608 -1.545 72 HB3 TYR 9 HB1 TYR 9 5.157 11.140 -3.152 73 HD1 TYR 9 HD1 TYR 9 6.287 12.156 0.104 74 HD2 TYR 9 HD2 TYR 9 4.489 13.550 -3.486 75 HE1 TYR 9 HE1 TYR 9 6.887 14.460 0.706 76 HE2 TYR 9 HE2 TYR 9 5.086 15.859 -2.898 77 HH TYR 9 HH TYR 9 5.613 17.177 -0.898 78 H CYS 10 HN CYS 10 2.219 8.946 -0.840 79 HA CYS 10 HA CYS 10 2.169 7.549 -3.426 80 HB2 CYS 10 HB2 CYS 10 3.383 6.320 -1.654 81 HB3 CYS 10 HB1 CYS 10 1.931 6.351 -0.661 82 H GLY 11 HN GLY 11 0.246 7.221 -0.447 83 HA2 GLY 11 HA2 GLY 11 -2.015 7.246 -0.096 84 HA3 GLY 11 HA1 GLY 11 -2.025 8.585 -1.224 85 H LYS 12 HN LYS 12 -1.265 5.178 -1.872 86 HA LYS 12 HA LYS 12 -3.242 5.133 -3.981 87 HB2 LYS 12 HB2 LYS 12 -1.048 4.054 -4.302 88 HB3 LYS 12 HB1 LYS 12 -1.398 2.951 -2.978 89 HG2 LYS 12 HG2 LYS 12 -3.159 1.919 -4.203 90 HG3 LYS 12 HG1 LYS 12 -3.059 3.132 -5.477 91 HD2 LYS 12 HD2 LYS 12 -0.653 1.487 -4.825 92 HD3 LYS 12 HD1 LYS 12 -1.954 0.774 -5.778 93 HE2 LYS 12 HE2 LYS 12 -0.320 1.676 -7.286 94 HE3 LYS 12 HE1 LYS 12 -1.765 2.679 -7.365 95 HZ1 LYS 12 HZ1 LYS 12 0.670 3.333 -5.798 96 HZ2 LYS 12 HZ2 LYS 12 -0.696 4.315 -5.983 97 HZ3 LYS 12 HZ3 LYS 12 0.286 3.974 -7.311 98 H ARG 13 HN ARG 13 -5.216 4.201 -3.886 99 HA ARG 13 HA ARG 13 -6.110 3.363 -1.236 100 HB2 ARG 13 HB2 ARG 13 -8.376 3.720 -2.089 101 HB3 ARG 13 HB1 ARG 13 -7.370 5.139 -2.333 102 HG2 ARG 13 HG2 ARG 13 -7.076 4.538 -4.680 103 HG3 ARG 13 HG1 ARG 13 -8.062 3.097 -4.435 104 HD2 ARG 13 HD2 ARG 13 -9.002 5.931 -4.010 105 HD3 ARG 13 HD1 ARG 13 -9.313 4.973 -5.458 106 HE ARG 13 HE ARG 13 -10.227 3.459 -3.352 107 HH11 ARG 13 HH11 ARG 13 -10.906 6.634 -4.651 108 HH12 ARG 13 HH12 ARG 13 -12.575 6.613 -4.177 109 HH21 ARG 13 HH21 ARG 13 -12.413 3.418 -2.719 110 HH22 ARG 13 HH22 ARG 13 -13.437 4.769 -3.080 111 H PHE 14 HN PHE 14 -7.333 1.496 -0.847 112 HA PHE 14 HA PHE 14 -7.378 -0.549 -2.947 113 HB2 PHE 14 HB2 PHE 14 -6.237 -1.000 -0.177 114 HB3 PHE 14 HB1 PHE 14 -6.469 -2.238 -1.410 115 HD1 PHE 14 HD1 PHE 14 -4.334 0.352 -0.161 116 HD2 PHE 14 HD2 PHE 14 -5.168 -2.101 -3.527 117 HE1 PHE 14 HE1 PHE 14 -2.089 0.813 -1.048 118 HE2 PHE 14 HE2 PHE 14 -2.925 -1.638 -4.424 119 HZ PHE 14 HZ PHE 14 -1.408 -0.137 -3.213 120 H THR 15 HN THR 15 -8.714 -2.401 -2.359 121 HA THR 15 HA THR 15 -11.035 -1.515 -0.811 122 HB THR 15 HB THR 15 -12.207 -3.373 -2.073 123 HG1 THR 15 HG1 THR 15 -11.141 -4.194 -3.886 124 HG21 THR 15 HG21 THR 15 -12.387 -2.071 -4.153 125 HG22 THR 15 HG22 THR 15 -10.967 -1.137 -3.681 126 HG23 THR 15 HG23 THR 15 -12.446 -1.033 -2.729 127 H ARG 16 HN ARG 16 -8.475 -3.795 -0.770 128 HA ARG 16 HA ARG 16 -9.747 -5.145 1.502 129 HB2 ARG 16 HB2 ARG 16 -8.961 -7.322 0.757 130 HB3 ARG 16 HB1 ARG 16 -9.995 -6.603 -0.465 131 HG2 ARG 16 HG2 ARG 16 -7.910 -5.867 -1.648 132 HG3 ARG 16 HG1 ARG 16 -7.004 -6.858 -0.505 133 HD2 ARG 16 HD2 ARG 16 -7.381 -8.101 -2.543 134 HD3 ARG 16 HD1 ARG 16 -8.303 -8.829 -1.230 135 HE ARG 16 HE ARG 16 -10.246 -7.513 -2.176 136 HH11 ARG 16 HH11 ARG 16 -7.583 -8.637 -4.167 137 HH12 ARG 16 HH12 ARG 16 -8.533 -8.701 -5.615 138 HH21 ARG 16 HH21 ARG 16 -11.485 -7.584 -4.083 139 HH22 ARG 16 HH22 ARG 16 -10.751 -8.084 -5.575 140 H SER 17 HN SER 17 -8.353 -5.992 3.049 141 HA SER 17 HA SER 17 -6.202 -4.233 3.582 142 HB2 SER 17 HB2 SER 17 -5.929 -5.743 5.624 143 HB3 SER 17 HB1 SER 17 -7.487 -4.942 5.433 144 HG SER 17 HG SER 17 -7.288 -7.387 5.875 145 H ASP 18 HN ASP 18 -6.352 -7.573 2.482 146 HA ASP 18 HA ASP 18 -3.628 -8.185 2.920 147 HB2 ASP 18 HB2 ASP 18 -5.631 -9.350 0.985 148 HB3 ASP 18 HB1 ASP 18 -3.997 -9.971 1.168 149 H GLU 19 HN GLU 19 -5.347 -6.681 0.268 150 HA GLU 19 HA GLU 19 -3.185 -6.657 -1.563 151 HB2 GLU 19 HB2 GLU 19 -5.573 -6.330 -2.195 152 HB3 GLU 19 HB1 GLU 19 -5.531 -4.762 -1.407 153 HG2 GLU 19 HG2 GLU 19 -5.291 -4.538 -3.798 154 HG3 GLU 19 HG1 GLU 19 -3.834 -4.006 -2.964 155 H LEU 20 HN LEU 20 -4.505 -4.212 0.659 156 HA LEU 20 HA LEU 20 -2.583 -2.237 0.229 157 HB2 LEU 20 HB2 LEU 20 -4.532 -1.675 1.465 158 HB3 LEU 20 HB1 LEU 20 -4.235 -2.939 2.641 159 HG LEU 20 HG LEU 20 -2.239 -1.696 3.434 160 HD11 LEU 20 HD11 LEU 20 -1.874 0.586 2.740 161 HD12 LEU 20 HD12 LEU 20 -3.229 0.492 1.618 162 HD13 LEU 20 HD13 LEU 20 -1.786 -0.483 1.340 163 HD21 LEU 20 HD21 LEU 20 -4.754 -0.045 3.463 164 HD22 LEU 20 HD22 LEU 20 -3.447 -0.010 4.646 165 HD23 LEU 20 HD23 LEU 20 -4.461 -1.446 4.492 166 H GLN 21 HN GLN 21 -2.589 -4.993 2.447 167 HA GLN 21 HA GLN 21 -0.195 -4.350 3.778 168 HB2 GLN 21 HB2 GLN 21 -1.870 -6.018 4.569 169 HB3 GLN 21 HB1 GLN 21 -1.335 -7.106 3.295 170 HG2 GLN 21 HG2 GLN 21 -0.335 -7.669 5.442 171 HG3 GLN 21 HG1 GLN 21 0.885 -7.191 4.262 172 HE21 GLN 21 HE21 GLN 21 1.991 -5.262 4.540 173 HE22 GLN 21 HE22 GLN 21 1.976 -4.394 6.037 174 H ARG 22 HN ARG 22 -0.824 -6.421 0.962 175 HA ARG 22 HA ARG 22 1.818 -7.195 0.449 176 HB2 ARG 22 HB2 ARG 22 -0.511 -6.727 -1.411 177 HB3 ARG 22 HB1 ARG 22 1.044 -7.322 -1.974 178 HG2 ARG 22 HG2 ARG 22 0.821 -9.293 -0.582 179 HG3 ARG 22 HG1 ARG 22 -0.710 -8.687 0.058 180 HD2 ARG 22 HD2 ARG 22 -1.673 -8.739 -2.187 181 HD3 ARG 22 HD1 ARG 22 -0.142 -9.324 -2.835 182 HE ARG 22 HE ARG 22 -0.916 -11.100 -0.843 183 HH11 ARG 22 HH11 ARG 22 -2.109 -9.992 -3.946 184 HH12 ARG 22 HH12 ARG 22 -2.900 -11.488 -4.324 185 HH21 ARG 22 HH21 ARG 22 -1.938 -13.086 -1.346 186 HH22 ARG 22 HH22 ARG 22 -2.801 -13.249 -2.843 187 H HIS 23 HN HIS 23 -0.034 -4.400 -0.619 188 HA HIS 23 HA HIS 23 1.963 -3.222 -2.190 189 HB2 HIS 23 HB2 HIS 23 -0.281 -2.466 -2.466 190 HB3 HIS 23 HB1 HIS 23 -0.430 -2.066 -0.756 191 HD1 HIS 23 HD1 HIS 23 0.858 -0.689 -4.007 192 HD2 HIS 23 HD2 HIS 23 0.806 0.287 0.046 193 HE1 HIS 23 HE1 HIS 23 1.741 1.698 -3.814 194 H LYS 24 HN LYS 24 1.165 -2.767 1.255 195 HA LYS 24 HA LYS 24 2.961 -0.707 1.804 196 HB2 LYS 24 HB2 LYS 24 2.013 -2.965 3.566 197 HB3 LYS 24 HB1 LYS 24 2.985 -1.627 4.159 198 HG2 LYS 24 HG2 LYS 24 1.216 -0.061 3.465 199 HG3 LYS 24 HG1 LYS 24 0.239 -1.429 2.934 200 HD2 LYS 24 HD2 LYS 24 -0.509 -0.758 5.112 201 HD3 LYS 24 HD1 LYS 24 0.313 -2.313 5.257 202 HE2 LYS 24 HE2 LYS 24 0.964 -0.828 7.074 203 HE3 LYS 24 HE1 LYS 24 2.339 -1.168 6.026 204 HZ1 LYS 24 HZ1 LYS 24 0.681 1.296 5.924 205 HZ2 LYS 24 HZ2 LYS 24 2.040 0.972 4.971 206 HZ3 LYS 24 HZ3 LYS 24 2.209 1.175 6.638 207 H ARG 25 HN ARG 25 3.494 -4.101 1.332 208 HA ARG 25 HA ARG 25 6.106 -4.192 2.448 209 HB2 ARG 25 HB2 ARG 25 4.730 -6.013 0.473 210 HB3 ARG 25 HB1 ARG 25 6.272 -6.365 1.244 211 HG2 ARG 25 HG2 ARG 25 5.213 -6.333 3.422 212 HG3 ARG 25 HG1 ARG 25 3.670 -5.919 2.685 213 HD2 ARG 25 HD2 ARG 25 3.715 -8.054 1.457 214 HD3 ARG 25 HD1 ARG 25 5.229 -8.463 2.260 215 HE ARG 25 HE ARG 25 3.735 -8.078 4.375 216 HH11 ARG 25 HH11 ARG 25 2.875 -9.712 1.401 217 HH12 ARG 25 HH12 ARG 25 1.715 -10.755 2.158 218 HH21 ARG 25 HH21 ARG 25 1.323 -10.594 4.415 219 HH22 ARG 25 HH22 ARG 25 2.199 -9.443 5.374 220 H THR 26 HN THR 26 4.969 -2.674 -0.314 221 HA THR 26 HA THR 26 7.393 -3.033 -1.857 222 HB THR 26 HB THR 26 4.993 -2.550 -2.806 223 HG1 THR 26 HG1 THR 26 7.470 -1.499 -3.695 224 HG21 THR 26 HG21 THR 26 4.633 -0.174 -3.336 225 HG22 THR 26 HG22 THR 26 6.015 0.253 -2.327 226 HG23 THR 26 HG23 THR 26 4.581 -0.470 -1.598 227 H HIS 27 HN HIS 27 6.226 -0.945 0.617 228 HA HIS 27 HA HIS 27 8.283 1.054 0.066 229 HB2 HIS 27 HB2 HIS 27 6.198 0.949 2.255 230 HB3 HIS 27 HB1 HIS 27 7.336 2.264 2.013 231 HD1 HIS 27 HD1 HIS 27 7.013 3.486 -0.526 232 HD2 HIS 27 HD2 HIS 27 3.837 1.335 1.115 233 HE1 HIS 27 HE1 HIS 27 4.894 4.304 -1.689 234 H THR 28 HN THR 28 7.335 -1.267 2.562 235 HA THR 28 HA THR 28 9.921 -0.905 3.882 236 HB THR 28 HB THR 28 7.507 -2.467 4.824 237 HG1 THR 28 HG1 THR 28 8.409 0.162 5.482 238 HG21 THR 28 HG21 THR 28 8.595 -2.358 7.022 239 HG22 THR 28 HG22 THR 28 9.976 -1.534 6.300 240 HG23 THR 28 HG23 THR 28 9.609 -3.200 5.851 241 H GLY 29 HN GLY 29 11.240 -2.026 2.445 242 HA2 GLY 29 HA2 GLY 29 12.379 -4.187 2.369 243 HA3 GLY 29 HA1 GLY 29 10.791 -4.943 2.347 244 H GLU 30 HN GLU 30 13.249 -4.736 0.445 245 HA GLU 30 HA GLU 30 11.845 -3.734 -1.926 246 HB2 GLU 30 HB2 GLU 30 14.765 -4.321 -1.439 247 HB3 GLU 30 HB1 GLU 30 14.112 -3.844 -2.999 248 HG2 GLU 30 HG2 GLU 30 13.977 -2.206 -0.478 249 HG3 GLU 30 HG1 GLU 30 15.125 -1.969 -1.794 250 H LYS 31 HN LYS 31 11.872 -6.530 -0.431 251 HA LYS 31 HA LYS 31 12.062 -8.048 -2.943 252 HB2 LYS 31 HB2 LYS 31 13.845 -8.677 -1.345 253 HB3 LYS 31 HB1 LYS 31 12.615 -9.098 -0.161 254 HG2 LYS 31 HG2 LYS 31 13.522 -11.065 -1.305 255 HG3 LYS 31 HG1 LYS 31 11.792 -10.867 -1.592 256 HD2 LYS 31 HD2 LYS 31 12.283 -9.829 -3.763 257 HD3 LYS 31 HD1 LYS 31 14.006 -10.065 -3.477 258 HE2 LYS 31 HE2 LYS 31 13.703 -12.463 -3.447 259 HE3 LYS 31 HE1 LYS 31 11.959 -12.274 -3.612 260 HZ1 LYS 31 HZ1 LYS 31 13.034 -12.814 -5.722 261 HZ2 LYS 31 HZ2 LYS 31 13.966 -11.409 -5.623 262 HZ3 LYS 31 HZ3 LYS 31 12.288 -11.300 -5.781 263 HN1 NH2 32 HN1 NH2 32 10.781 -8.813 0.260 264 HN2 NH2 32 HN2 NH2 32 9.170 -9.156 -0.274
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