NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type |
518946 | 2kmz | 17237 | cing | 1-original | 14 | MR format | nomenclature mapping |
Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 H1 GLU 1 HT1 GLU 1 -5.969 -17.185 8.327 2 H2 GLU 1 HT2 GLU 1 -6.811 -18.647 8.016 3 H3 GLU 1 HT3 GLU 1 -6.588 -18.110 9.630 4 HA GLU 1 HA GLU 1 -8.060 -16.571 7.610 5 HB2 GLU 1 HB2 GLU 1 -8.759 -19.059 8.794 6 HB3 GLU 1 HB1 GLU 1 -9.753 -17.824 9.554 7 HG2 GLU 1 HG2 GLU 1 -11.109 -18.145 7.814 8 HG3 GLU 1 HG1 GLU 1 -9.962 -17.130 6.941 9 H GLN 2 HN GLN 2 -7.797 -17.428 11.066 10 HA GLN 2 HA GLN 2 -8.875 -14.935 11.941 11 HB2 GLN 2 HB2 GLN 2 -8.359 -17.415 13.103 12 HB3 GLN 2 HB1 GLN 2 -7.265 -16.316 13.930 13 HG2 GLN 2 HG2 GLN 2 -8.920 -15.552 15.174 14 HG3 GLN 2 HG1 GLN 2 -9.826 -15.085 13.736 15 HE21 GLN 2 HE21 GLN 2 -10.571 -16.322 16.380 16 HE22 GLN 2 HE22 GLN 2 -11.522 -17.700 15.954 17 H ALA 3 HN ALA 3 -7.869 -13.045 12.138 18 HA ALA 3 HA ALA 3 -5.144 -12.837 12.984 19 HB1 ALA 3 HB1 ALA 3 -4.506 -13.289 10.786 20 HB2 ALA 3 HB2 ALA 3 -4.484 -11.528 10.877 21 HB3 ALA 3 HB3 ALA 3 -5.839 -12.354 10.108 22 HA PRO 4 HA PRO 4 -6.757 -9.008 14.506 23 HB2 PRO 4 HB2 PRO 4 -4.000 -7.955 14.293 24 HB3 PRO 4 HB1 PRO 4 -5.035 -8.115 15.714 25 HG2 PRO 4 HG2 PRO 4 -2.938 -9.730 15.338 26 HG3 PRO 4 HG1 PRO 4 -4.445 -10.325 16.058 27 HD2 PRO 4 HD2 PRO 4 -3.416 -10.659 13.266 28 HD3 PRO 4 HD1 PRO 4 -4.244 -11.832 14.312 29 H GLY 5 HN GLY 5 -7.786 -8.744 12.312 30 HA2 GLY 5 HA2 GLY 5 -8.261 -6.648 11.124 31 HA3 GLY 5 HA1 GLY 5 -6.527 -6.467 10.911 32 H THR 6 HN THR 6 -5.951 -6.778 8.885 33 HA THR 6 HA THR 6 -6.014 -7.419 6.698 34 HB THR 6 HB THR 6 -4.729 -9.230 7.306 35 HG1 THR 6 HG1 THR 6 -5.371 -10.320 5.657 36 HG21 THR 6 HG21 THR 6 -5.732 -9.722 9.470 37 HG22 THR 6 HG22 THR 6 -5.466 -11.190 8.529 38 HG23 THR 6 HG23 THR 6 -7.088 -10.511 8.662 39 H ALA 7 HN ALA 7 -7.693 -6.730 5.577 40 HA ALA 7 HA ALA 7 -10.233 -8.207 5.769 41 HB1 ALA 7 HB1 ALA 7 -10.931 -6.090 6.159 42 HB2 ALA 7 HB2 ALA 7 -10.934 -6.014 4.397 43 HB3 ALA 7 HB3 ALA 7 -9.569 -5.365 5.306 44 HA PRO 8 HA PRO 8 -9.854 -9.557 1.583 45 HB2 PRO 8 HB2 PRO 8 -12.392 -9.614 0.721 46 HB3 PRO 8 HB1 PRO 8 -11.829 -10.685 2.011 47 HG2 PRO 8 HG2 PRO 8 -13.376 -8.130 2.210 48 HG3 PRO 8 HG1 PRO 8 -13.606 -9.649 3.095 49 HD2 PRO 8 HD2 PRO 8 -12.293 -7.466 4.114 50 HD3 PRO 8 HD1 PRO 8 -11.990 -9.136 4.633 51 H CYS 9 HN CYS 9 -9.018 -6.976 1.580 52 HA CYS 9 HA CYS 9 -8.796 -5.082 0.333 53 HB2 CYS 9 HB2 CYS 9 -9.084 -7.298 -1.425 54 HB3 CYS 9 HB1 CYS 9 -9.938 -5.938 -2.147 55 H SER 10 HN SER 10 -10.207 -3.641 1.238 56 HA SER 10 HA SER 10 -12.584 -3.042 -0.307 57 HB2 SER 10 HB2 SER 10 -14.135 -3.113 1.524 58 HB3 SER 10 HB1 SER 10 -13.313 -4.672 1.474 59 HG SER 10 HG SER 10 -13.111 -4.157 3.545 60 H ARG 11 HN ARG 11 -12.640 -0.920 -0.612 61 HA ARG 11 HA ARG 11 -12.263 1.311 -0.380 62 HB2 ARG 11 HB2 ARG 11 -13.061 0.349 2.227 63 HB3 ARG 11 HB1 ARG 11 -11.959 1.710 2.382 64 HG2 ARG 11 HG2 ARG 11 -14.064 2.689 2.337 65 HG3 ARG 11 HG1 ARG 11 -13.473 2.887 0.686 66 HD2 ARG 11 HD2 ARG 11 -15.169 0.544 1.494 67 HD3 ARG 11 HD1 ARG 11 -15.882 2.080 1.004 68 HE ARG 11 HE ARG 11 -14.152 1.481 -1.009 69 HH11 ARG 11 HH11 ARG 11 -16.802 -0.209 0.507 70 HH12 ARG 11 HH12 ARG 11 -17.227 -1.084 -0.926 71 HH21 ARG 11 HH21 ARG 11 -14.710 0.333 -2.894 72 HH22 ARG 11 HH22 ARG 11 -16.040 -0.777 -2.857 73 H GLY 12 HN GLY 12 -10.228 1.368 -1.326 74 HA2 GLY 12 HA2 GLY 12 -8.053 2.203 -1.260 75 HA3 GLY 12 HA1 GLY 12 -8.079 2.065 0.491 76 H SER 13 HN SER 13 -6.921 0.484 1.381 77 HA SER 13 HA SER 13 -5.432 -1.238 1.529 78 HB2 SER 13 HB2 SER 13 -7.654 -2.392 1.467 79 HB3 SER 13 HB1 SER 13 -7.424 -2.639 -0.264 80 HG SER 13 HG SER 13 -6.649 -4.251 1.557 81 H SER 14 HN SER 14 -4.547 -3.217 -0.068 82 HA SER 14 HA SER 14 -3.954 -2.294 -2.708 83 HB2 SER 14 HB2 SER 14 -2.373 -0.912 -1.471 84 HB3 SER 14 HB1 SER 14 -1.752 -2.335 -0.635 85 HG SER 14 HG SER 14 -1.078 -3.123 -2.696 86 H TRP 15 HN TRP 15 -3.247 -3.911 -4.031 87 HA TRP 15 HA TRP 15 -3.506 -6.591 -3.053 88 HB2 TRP 15 HB2 TRP 15 -4.339 -6.411 -5.203 89 HB3 TRP 15 HB1 TRP 15 -3.078 -5.297 -5.713 90 HD1 TRP 15 HD1 TRP 15 -0.951 -6.309 -6.855 91 HE1 TRP 15 HE1 TRP 15 -0.299 -8.679 -7.615 92 HE3 TRP 15 HE3 TRP 15 -4.638 -8.962 -4.508 93 HZ2 TRP 15 HZ2 TRP 15 -1.224 -11.318 -7.265 94 HZ3 TRP 15 HZ3 TRP 15 -4.685 -11.406 -4.774 95 HH2 TRP 15 HH2 TRP 15 -3.011 -12.560 -6.126 96 H SER 16 HN SER 16 -1.834 -8.277 -3.569 97 HA SER 16 HA SER 16 0.890 -7.268 -3.390 98 HB2 SER 16 HB2 SER 16 0.139 -9.621 -1.710 99 HB3 SER 16 HB1 SER 16 1.434 -8.448 -1.474 100 HG SER 16 HG SER 16 -0.777 -8.432 -0.217 101 H ALA 17 HN ALA 17 2.148 -8.185 -4.867 102 HA ALA 17 HA ALA 17 1.219 -10.596 -6.218 103 HB1 ALA 17 HB1 ALA 17 3.718 -9.315 -7.110 104 HB2 ALA 17 HB2 ALA 17 2.263 -8.325 -7.219 105 HB3 ALA 17 HB3 ALA 17 2.334 -9.882 -8.044 106 H ASP 18 HN ASP 18 3.622 -9.589 -3.949 107 HA ASP 18 HA ASP 18 5.620 -11.479 -4.330 108 HB2 ASP 18 HB2 ASP 18 5.363 -9.478 -2.618 109 HB3 ASP 18 HB1 ASP 18 4.820 -10.763 -1.543 110 H LEU 19 HN LEU 19 2.494 -11.788 -2.762 111 HA LEU 19 HA LEU 19 2.870 -14.686 -2.708 112 HB2 LEU 19 HB2 LEU 19 1.607 -14.606 -0.436 113 HB3 LEU 19 HB1 LEU 19 3.342 -14.358 -0.480 114 HG LEU 19 HG LEU 19 2.786 -11.842 -0.544 115 HD11 LEU 19 HD11 LEU 19 0.187 -12.873 0.580 116 HD12 LEU 19 HD12 LEU 19 0.379 -12.183 -1.032 117 HD13 LEU 19 HD13 LEU 19 0.675 -11.188 0.394 118 HD21 LEU 19 HD21 LEU 19 2.537 -11.796 1.926 119 HD22 LEU 19 HD22 LEU 19 3.822 -12.866 1.366 120 HD23 LEU 19 HD23 LEU 19 2.280 -13.540 1.895 121 H ASP 20 HN ASP 20 1.287 -12.610 -4.236 122 HA ASP 20 HA ASP 20 -0.841 -12.215 -4.986 123 HB2 ASP 20 HB2 ASP 20 -2.008 -14.283 -5.678 124 HB3 ASP 20 HB1 ASP 20 -0.299 -14.305 -6.102 125 H LYS 21 HN LYS 21 -1.541 -11.086 -3.082 126 HA LYS 21 HA LYS 21 -3.978 -12.067 -2.061 127 HB2 LYS 21 HB2 LYS 21 -1.750 -13.010 -0.662 128 HB3 LYS 21 HB1 LYS 21 -2.370 -11.694 0.325 129 HG2 LYS 21 HG2 LYS 21 -4.458 -12.734 0.592 130 HG3 LYS 21 HG1 LYS 21 -4.144 -13.880 -0.713 131 HD2 LYS 21 HD2 LYS 21 -2.996 -15.275 0.627 132 HD3 LYS 21 HD1 LYS 21 -2.182 -13.953 1.466 133 HE2 LYS 21 HE2 LYS 21 -4.766 -13.685 2.325 134 HE3 LYS 21 HE1 LYS 21 -4.601 -15.434 2.182 135 HZ1 LYS 21 HZ1 LYS 21 -2.410 -14.041 3.490 136 HZ2 LYS 21 HZ2 LYS 21 -3.132 -15.522 3.870 137 HZ3 LYS 21 HZ3 LYS 21 -3.874 -14.077 4.338 138 H CYS 22 HN CYS 22 -5.196 -10.453 -1.153 139 HA CYS 22 HA CYS 22 -4.183 -7.774 -1.467 140 HB2 CYS 22 HB2 CYS 22 -6.798 -9.054 -1.187 141 HB3 CYS 22 HB1 CYS 22 -6.678 -7.540 -0.297 142 H MET 23 HN MET 23 -4.369 -6.131 0.215 143 HA MET 23 HA MET 23 -4.650 -6.873 2.945 144 HB2 MET 23 HB2 MET 23 -2.155 -7.420 1.889 145 HB3 MET 23 HB1 MET 23 -1.931 -5.849 2.646 146 HG2 MET 23 HG2 MET 23 -3.363 -7.847 4.261 147 HG3 MET 23 HG1 MET 23 -1.668 -8.198 3.926 148 HE1 MET 23 HE1 MET 23 -0.969 -7.643 6.992 149 HE2 MET 23 HE2 MET 23 -2.567 -8.209 6.508 150 HE3 MET 23 HE3 MET 23 -2.411 -6.803 7.561 151 H ASP 24 HN ASP 24 -5.237 -5.140 4.097 152 HA ASP 24 HA ASP 24 -5.668 -2.656 2.880 153 HB2 ASP 24 HB2 ASP 24 -6.532 -3.841 5.173 154 HB3 ASP 24 HB1 ASP 24 -5.424 -2.635 5.820 155 H CYS 25 HN CYS 25 -4.860 -0.567 4.100 156 HA CYS 25 HA CYS 25 -1.951 -0.609 3.852 157 HB2 CYS 25 HB2 CYS 25 -3.988 1.611 3.876 158 HB3 CYS 25 HB1 CYS 25 -2.258 1.924 3.954 159 H ALA 26 HN ALA 26 -4.066 -1.053 6.305 160 HA ALA 26 HA ALA 26 -2.786 0.626 8.286 161 HB1 ALA 26 HB1 ALA 26 -5.134 -1.178 8.220 162 HB2 ALA 26 HB2 ALA 26 -4.969 0.447 8.885 163 HB3 ALA 26 HB3 ALA 26 -4.341 -0.938 9.777 164 H SER 27 HN SER 27 -0.764 -0.739 7.344 165 HA SER 27 HA SER 27 0.251 -2.159 9.542 166 HB2 SER 27 HB2 SER 27 -1.402 -3.838 8.422 167 HB3 SER 27 HB1 SER 27 -0.131 -4.015 7.213 168 HG SER 27 HG SER 27 -0.012 -5.526 8.991 169 H CYS 28 HN CYS 28 1.022 -0.059 7.750 170 HA CYS 28 HA CYS 28 3.699 -0.866 7.230 171 HB2 CYS 28 HB2 CYS 28 1.972 -1.430 5.182 172 HB3 CYS 28 HB1 CYS 28 2.559 0.165 4.729 173 H ARG 29 HN ARG 29 2.684 1.078 8.876 174 HA ARG 29 HA ARG 29 3.147 3.606 7.454 175 HB2 ARG 29 HB2 ARG 29 1.190 2.898 9.271 176 HB3 ARG 29 HB1 ARG 29 2.330 3.806 10.254 177 HG2 ARG 29 HG2 ARG 29 1.755 5.753 9.328 178 HG3 ARG 29 HG1 ARG 29 1.728 5.078 7.698 179 HD2 ARG 29 HD2 ARG 29 -0.468 3.940 8.477 180 HD3 ARG 29 HD1 ARG 29 -0.449 5.157 9.753 181 HE ARG 29 HE ARG 29 -1.155 6.677 8.214 182 HH11 ARG 29 HH11 ARG 29 0.397 4.054 6.512 183 HH12 ARG 29 HH12 ARG 29 0.030 4.689 4.944 184 HH21 ARG 29 HH21 ARG 29 -1.639 7.513 6.151 185 HH22 ARG 29 HH22 ARG 29 -1.125 6.653 4.738 186 H ALA 30 HN ALA 30 5.258 1.700 8.296 187 HA ALA 30 HA ALA 30 7.182 3.517 9.171 188 HB1 ALA 30 HB1 ALA 30 6.863 1.705 11.459 189 HB2 ALA 30 HB2 ALA 30 5.594 2.918 11.289 190 HB3 ALA 30 HB3 ALA 30 7.280 3.418 11.413 191 H ARG 31 HN ARG 31 6.130 0.154 9.173 192 HA ARG 31 HA ARG 31 8.910 -0.693 8.732 193 HB2 ARG 31 HB2 ARG 31 6.525 -2.406 9.443 194 HB3 ARG 31 HB1 ARG 31 8.207 -2.916 9.392 195 HG2 ARG 31 HG2 ARG 31 8.073 -2.575 11.611 196 HG3 ARG 31 HG1 ARG 31 8.408 -0.905 11.151 197 HD2 ARG 31 HD2 ARG 31 6.579 -0.678 12.551 198 HD3 ARG 31 HD1 ARG 31 5.834 -0.702 10.953 199 HE ARG 31 HE ARG 31 5.975 -3.316 12.047 200 HH11 ARG 31 HH11 ARG 31 4.199 -0.320 12.281 201 HH12 ARG 31 HH12 ARG 31 2.748 -1.080 12.843 202 HH21 ARG 31 HH21 ARG 31 4.067 -4.316 12.786 203 HH22 ARG 31 HH22 ARG 31 2.673 -3.349 13.130 204 HA PRO 32 HA PRO 32 7.165 -1.143 4.521 205 HB2 PRO 32 HB2 PRO 32 9.434 -0.566 3.196 206 HB3 PRO 32 HB1 PRO 32 8.409 0.699 3.885 207 HG2 PRO 32 HG2 PRO 32 10.935 -0.490 4.964 208 HG3 PRO 32 HG1 PRO 32 10.431 1.209 4.914 209 HD2 PRO 32 HD2 PRO 32 10.218 -0.364 7.139 210 HD3 PRO 32 HD1 PRO 32 9.146 1.010 6.804 211 H HIS 33 HN HIS 33 6.868 -3.358 4.535 212 HA HIS 33 HA HIS 33 8.981 -4.925 3.364 213 HB2 HIS 33 HB2 HIS 33 9.342 -4.977 5.902 214 HB3 HIS 33 HB1 HIS 33 7.861 -5.927 5.976 215 HD1 HIS 33 HD1 HIS 33 10.101 -7.439 7.012 216 HD2 HIS 33 HD2 HIS 33 9.420 -7.224 2.918 217 HE1 HIS 33 HE1 HIS 33 11.287 -9.427 6.027 218 HE2 HIS 33 HE2 HIS 33 10.790 -9.322 3.559 219 H SER 34 HN SER 34 6.916 -4.469 1.961 220 HA SER 34 HA SER 34 5.646 -6.944 1.557 221 HB2 SER 34 HB2 SER 34 4.287 -5.086 3.354 222 HB3 SER 34 HB1 SER 34 3.289 -5.550 1.976 223 HG SER 34 HG SER 34 4.615 -7.332 3.745 224 H ASP 35 HN ASP 35 4.551 -7.032 -0.396 225 HA ASP 35 HA ASP 35 5.262 -5.095 -2.313 226 HB2 ASP 35 HB2 ASP 35 4.752 -7.593 -2.653 227 HB3 ASP 35 HB1 ASP 35 3.059 -7.109 -2.701 228 H PHE 36 HN PHE 36 2.214 -5.765 -0.637 229 HA PHE 36 HA PHE 36 0.597 -3.996 -2.078 230 HB2 PHE 36 HB2 PHE 36 -0.896 -4.037 -0.097 231 HB3 PHE 36 HB1 PHE 36 -0.382 -5.642 -0.602 232 HD1 PHE 36 HD2 PHE 36 0.290 -2.957 1.863 233 HD2 PHE 36 HD1 PHE 36 0.679 -7.083 0.894 234 HE1 PHE 36 HE2 PHE 36 1.074 -3.417 4.149 235 HE2 PHE 36 HE1 PHE 36 1.461 -7.550 3.178 236 HZ PHE 36 HZ PHE 36 1.661 -5.716 4.810 237 H CYS 37 HN CYS 37 3.078 -3.361 0.207 238 HA CYS 37 HA CYS 37 2.138 -0.802 1.068 239 HB2 CYS 37 HB2 CYS 37 4.938 -1.949 1.116 240 HB3 CYS 37 HB1 CYS 37 4.400 -0.518 1.988 241 H LEU 38 HN LEU 38 4.132 -1.985 -1.553 242 HA LEU 38 HA LEU 38 5.251 0.463 -2.368 243 HB2 LEU 38 HB2 LEU 38 5.856 -1.920 -3.095 244 HB3 LEU 38 HB1 LEU 38 4.533 -1.781 -4.236 245 HG LEU 38 HG LEU 38 6.594 0.365 -4.252 246 HD11 LEU 38 HD11 LEU 38 7.550 -2.138 -4.196 247 HD12 LEU 38 HD12 LEU 38 8.275 -0.845 -5.151 248 HD13 LEU 38 HD13 LEU 38 7.183 -2.000 -5.915 249 HD21 LEU 38 HD21 LEU 38 5.095 0.836 -5.880 250 HD22 LEU 38 HD22 LEU 38 4.610 -0.848 -6.076 251 HD23 LEU 38 HD23 LEU 38 6.108 -0.272 -6.806 252 H GLY 39 HN GLY 39 2.127 -0.997 -2.920 253 HA2 GLY 39 HA2 GLY 39 1.395 0.846 -5.020 254 HA3 GLY 39 HA1 GLY 39 0.341 -0.329 -4.245 255 H CYS 40 HN CYS 40 0.937 0.610 -1.550 256 HA CYS 40 HA CYS 40 -1.005 2.729 -1.448 257 HB2 CYS 40 HB2 CYS 40 -0.645 0.756 0.218 258 HB3 CYS 40 HB1 CYS 40 0.586 1.799 0.921 259 H ALA 41 HN ALA 41 2.406 2.401 -0.484 260 HA ALA 41 HA ALA 41 2.738 5.089 0.297 261 HB1 ALA 41 HB1 ALA 41 4.911 4.547 0.722 262 HB2 ALA 41 HB2 ALA 41 5.065 3.559 -0.731 263 HB3 ALA 41 HB3 ALA 41 4.213 2.928 0.678 264 H ALA 42 HN ALA 42 4.857 6.161 -0.918 265 HA ALA 42 HA ALA 42 5.589 7.351 -2.714 266 HB1 ALA 42 HB1 ALA 42 4.039 5.456 -4.464 267 HB2 ALA 42 HB2 ALA 42 5.624 5.080 -3.789 268 HB3 ALA 42 HB3 ALA 42 5.439 6.438 -4.898 269 H ALA 43 HN ALA 43 2.673 7.497 -1.526 270 HA ALA 43 HA ALA 43 0.787 8.746 -1.829 271 HB1 ALA 43 HB1 ALA 43 1.264 10.943 -1.981 272 HB2 ALA 43 HB2 ALA 43 2.192 10.750 -3.468 273 HB3 ALA 43 HB3 ALA 43 2.930 10.370 -1.912 274 HA PRO 44 HA PRO 44 -0.335 6.982 -5.915 275 HB2 PRO 44 HB2 PRO 44 -3.001 7.560 -4.725 276 HB3 PRO 44 HB1 PRO 44 -2.422 6.103 -5.538 277 HG2 PRO 44 HG2 PRO 44 -2.697 6.172 -2.886 278 HG3 PRO 44 HG1 PRO 44 -1.348 5.310 -3.648 279 HD2 PRO 44 HD2 PRO 44 -1.366 7.940 -2.241 280 HD3 PRO 44 HD1 PRO 44 -0.107 6.689 -2.284 281 HA PRO 45 HA PRO 45 -2.754 10.993 -6.899 282 HB2 PRO 45 HB2 PRO 45 -3.237 12.814 -4.998 283 HB3 PRO 45 HB1 PRO 45 -4.250 11.375 -5.172 284 HG2 PRO 45 HG2 PRO 45 -2.051 11.920 -3.220 285 HG3 PRO 45 HG1 PRO 45 -3.620 11.142 -2.950 286 HD2 PRO 45 HD2 PRO 45 -1.250 9.786 -3.300 287 HD3 PRO 45 HD1 PRO 45 -2.853 9.101 -3.627 288 H ALA 46 HN ALA 46 -2.278 13.468 -6.989 289 HA ALA 46 HA ALA 46 0.290 14.333 -6.070 290 HB1 ALA 46 HB1 ALA 46 -0.029 13.646 -8.988 291 HB2 ALA 46 HB2 ALA 46 1.091 12.915 -7.839 292 HB3 ALA 46 HB3 ALA 46 1.298 14.598 -8.323 293 HA PRO 47 HA PRO 47 -1.626 18.284 -6.489 294 HB2 PRO 47 HB2 PRO 47 1.039 19.266 -7.371 295 HB3 PRO 47 HB1 PRO 47 0.009 19.835 -6.053 296 HG2 PRO 47 HG2 PRO 47 2.196 18.398 -5.551 297 HG3 PRO 47 HG1 PRO 47 0.714 18.168 -4.605 298 HD2 PRO 47 HD2 PRO 47 1.855 16.475 -6.786 299 HD3 PRO 47 HD1 PRO 47 1.013 15.988 -5.301 300 H PHE 48 HN PHE 48 -1.148 20.327 -8.160 301 HA PHE 48 HA PHE 48 -2.153 19.349 -10.659 302 HB2 PHE 48 HB2 PHE 48 -1.342 22.152 -9.857 303 HB3 PHE 48 HB1 PHE 48 -2.260 21.721 -11.296 304 HD1 PHE 48 HD2 PHE 48 -4.556 20.813 -11.063 305 HD2 PHE 48 HD1 PHE 48 -2.384 22.359 -7.747 306 HE1 PHE 48 HE2 PHE 48 -6.651 21.011 -9.788 307 HE2 PHE 48 HE1 PHE 48 -4.475 22.558 -6.465 308 HZ PHE 48 HZ PHE 48 -6.612 21.884 -7.486 309 H ARG 49 HN ARG 49 0.860 20.855 -9.571 310 HA ARG 49 HA ARG 49 2.197 19.757 -11.924 311 HB2 ARG 49 HB2 ARG 49 1.807 22.619 -11.351 312 HB3 ARG 49 HB1 ARG 49 3.464 22.167 -11.731 313 HG2 ARG 49 HG2 ARG 49 3.006 21.951 -13.892 314 HG3 ARG 49 HG1 ARG 49 1.579 20.965 -13.569 315 HD2 ARG 49 HD2 ARG 49 0.166 22.744 -13.636 316 HD3 ARG 49 HD1 ARG 49 1.368 23.861 -12.991 317 HE ARG 49 HE ARG 49 2.081 23.025 -15.602 318 HH11 ARG 49 HH11 ARG 49 -0.139 25.111 -13.899 319 HH12 ARG 49 HH12 ARG 49 -0.313 26.214 -15.222 320 HH21 ARG 49 HH21 ARG 49 1.854 24.475 -17.343 321 HH22 ARG 49 HH22 ARG 49 0.819 25.854 -17.177 322 H LEU 50 HN LEU 50 2.937 21.907 -9.171 323 HA LEU 50 HA LEU 50 4.435 20.017 -7.738 324 HB2 LEU 50 HB2 LEU 50 5.805 21.089 -9.969 325 HB3 LEU 50 HB1 LEU 50 6.513 21.823 -8.543 326 HG LEU 50 HG LEU 50 6.214 19.002 -8.099 327 HD11 LEU 50 HD11 LEU 50 6.464 19.370 -10.756 328 HD12 LEU 50 HD12 LEU 50 7.127 17.985 -9.887 329 HD13 LEU 50 HD13 LEU 50 8.162 19.359 -10.277 330 HD21 LEU 50 HD21 LEU 50 8.882 20.166 -8.548 331 HD22 LEU 50 HD22 LEU 50 8.257 19.244 -7.180 332 HD23 LEU 50 HD23 LEU 50 7.892 20.963 -7.325 333 H LEU 51 HN LEU 51 5.600 20.981 -5.906 334 HA LEU 51 HA LEU 51 4.707 23.725 -5.318 335 HB2 LEU 51 HB2 LEU 51 4.262 21.225 -3.822 336 HB3 LEU 51 HB1 LEU 51 4.799 22.583 -2.851 337 HG LEU 51 HG LEU 51 2.874 23.883 -3.992 338 HD11 LEU 51 HD11 LEU 51 2.388 21.106 -4.876 339 HD12 LEU 51 HD12 LEU 51 1.967 22.635 -5.646 340 HD13 LEU 51 HD13 LEU 51 0.988 22.019 -4.316 341 HD21 LEU 51 HD21 LEU 51 1.714 21.821 -2.234 342 HD22 LEU 51 HD22 LEU 51 1.689 23.579 -2.097 343 HD23 LEU 51 HD23 LEU 51 3.120 22.677 -1.600 344 H TRP 52 HN TRP 52 5.914 24.540 -3.263 345 HA TRP 52 HA TRP 52 8.760 23.832 -3.559 346 HB2 TRP 52 HB2 TRP 52 7.830 26.188 -4.284 347 HB3 TRP 52 HB1 TRP 52 7.901 26.517 -2.556 348 HD1 TRP 52 HD1 TRP 52 10.139 27.437 -1.721 349 HE1 TRP 52 HE1 TRP 52 12.552 27.505 -2.614 350 HE3 TRP 52 HE3 TRP 52 9.529 24.599 -5.931 351 HZ2 TRP 52 HZ2 TRP 52 14.005 26.491 -4.812 352 HZ3 TRP 52 HZ3 TRP 52 11.480 24.197 -7.374 353 HH2 TRP 52 HH2 TRP 52 13.671 25.124 -6.825 354 HA PRO 53 HA PRO 53 7.659 22.490 0.719 355 HB2 PRO 53 HB2 PRO 53 10.400 21.384 0.322 356 HB3 PRO 53 HB1 PRO 53 8.966 20.616 1.012 357 HG2 PRO 53 HG2 PRO 53 9.773 20.009 -1.450 358 HG3 PRO 53 HG1 PRO 53 8.047 20.157 -1.069 359 HD2 PRO 53 HD2 PRO 53 9.837 22.047 -2.527 360 HD3 PRO 53 HD1 PRO 53 8.121 21.681 -2.795 Start of MODEL 2 1 H1 GLU 1 HT1 GLU 1 -22.135 -0.790 4.286 2 H2 GLU 1 HT2 GLU 1 -21.177 0.633 4.272 3 H3 GLU 1 HT3 GLU 1 -22.672 0.611 5.114 4 HA GLU 1 HA GLU 1 -20.598 0.429 6.462 5 HB2 GLU 1 HB2 GLU 1 -23.104 -0.315 6.901 6 HB3 GLU 1 HB1 GLU 1 -22.391 -1.922 6.896 7 HG2 GLU 1 HG2 GLU 1 -20.689 -0.632 8.546 8 HG3 GLU 1 HG1 GLU 1 -22.188 0.235 8.877 9 H GLN 2 HN GLN 2 -19.786 -0.750 3.939 10 HA GLN 2 HA GLN 2 -18.160 -2.914 5.014 11 HB2 GLN 2 HB2 GLN 2 -20.304 -3.270 3.044 12 HB3 GLN 2 HB1 GLN 2 -18.757 -3.929 2.531 13 HG2 GLN 2 HG2 GLN 2 -18.688 -5.464 4.257 14 HG3 GLN 2 HG1 GLN 2 -19.830 -4.555 5.245 15 HE21 GLN 2 HE21 GLN 2 -19.778 -5.964 1.984 16 HE22 GLN 2 HE22 GLN 2 -21.310 -6.753 2.117 17 H ALA 3 HN ALA 3 -16.670 -3.697 3.041 18 HA ALA 3 HA ALA 3 -15.966 -1.862 1.042 19 HB1 ALA 3 HB1 ALA 3 -15.045 -0.269 2.348 20 HB2 ALA 3 HB2 ALA 3 -13.658 -1.357 2.334 21 HB3 ALA 3 HB3 ALA 3 -14.778 -1.376 3.696 22 HA PRO 4 HA PRO 4 -12.430 -5.084 1.399 23 HB2 PRO 4 HB2 PRO 4 -12.211 -6.584 3.636 24 HB3 PRO 4 HB1 PRO 4 -11.477 -4.982 3.496 25 HG2 PRO 4 HG2 PRO 4 -14.034 -5.785 4.831 26 HG3 PRO 4 HG1 PRO 4 -12.777 -4.670 5.399 27 HD2 PRO 4 HD2 PRO 4 -15.096 -3.830 4.251 28 HD3 PRO 4 HD1 PRO 4 -13.572 -2.928 4.127 29 H GLY 5 HN GLY 5 -12.440 -7.194 0.633 30 HA2 GLY 5 HA2 GLY 5 -13.268 -9.390 0.400 31 HA3 GLY 5 HA1 GLY 5 -14.700 -8.922 1.305 32 H THR 6 HN THR 6 -15.767 -6.877 -0.006 33 HA THR 6 HA THR 6 -16.480 -8.067 -2.582 34 HB THR 6 HB THR 6 -17.861 -5.766 -1.203 35 HG1 THR 6 HG1 THR 6 -18.323 -8.546 -0.901 36 HG21 THR 6 HG21 THR 6 -19.456 -5.916 -2.739 37 HG22 THR 6 HG22 THR 6 -19.473 -7.679 -2.672 38 HG23 THR 6 HG23 THR 6 -18.294 -6.846 -3.686 39 H ALA 7 HN ALA 7 -13.984 -6.765 -2.432 40 HA ALA 7 HA ALA 7 -14.238 -4.957 -4.625 41 HB1 ALA 7 HB1 ALA 7 -14.824 -3.330 -3.002 42 HB2 ALA 7 HB2 ALA 7 -13.145 -3.022 -3.443 43 HB3 ALA 7 HB3 ALA 7 -13.522 -3.837 -1.926 44 HA PRO 8 HA PRO 8 -10.239 -7.095 -4.763 45 HB2 PRO 8 HB2 PRO 8 -9.795 -6.641 -7.405 46 HB3 PRO 8 HB1 PRO 8 -10.842 -7.935 -6.814 47 HG2 PRO 8 HG2 PRO 8 -11.581 -5.227 -7.851 48 HG3 PRO 8 HG1 PRO 8 -12.336 -6.797 -8.185 49 HD2 PRO 8 HD2 PRO 8 -13.376 -5.039 -6.415 50 HD3 PRO 8 HD1 PRO 8 -13.512 -6.795 -6.199 51 H CYS 9 HN CYS 9 -9.922 -4.895 -3.436 52 HA CYS 9 HA CYS 9 -8.582 -3.109 -3.011 53 HB2 CYS 9 HB2 CYS 9 -7.048 -4.624 -5.086 54 HB3 CYS 9 HB1 CYS 9 -6.463 -3.046 -4.570 55 H SER 10 HN SER 10 -10.479 -1.881 -3.878 56 HA SER 10 HA SER 10 -10.030 -0.637 -6.479 57 HB2 SER 10 HB2 SER 10 -12.331 -0.618 -4.534 58 HB3 SER 10 HB1 SER 10 -12.260 0.506 -5.891 59 HG SER 10 HG SER 10 -13.190 -1.116 -6.882 60 H ARG 11 HN ARG 11 -10.384 0.292 -3.071 61 HA ARG 11 HA ARG 11 -8.591 2.516 -3.456 62 HB2 ARG 11 HB2 ARG 11 -11.028 3.231 -4.072 63 HB3 ARG 11 HB1 ARG 11 -11.275 3.231 -2.331 64 HG2 ARG 11 HG2 ARG 11 -10.743 5.452 -3.021 65 HG3 ARG 11 HG1 ARG 11 -9.371 4.809 -2.116 66 HD2 ARG 11 HD2 ARG 11 -8.688 6.039 -4.143 67 HD3 ARG 11 HD1 ARG 11 -8.182 4.350 -4.165 68 HE ARG 11 HE ARG 11 -10.693 4.823 -5.480 69 HH11 ARG 11 HH11 ARG 11 -7.224 4.793 -5.861 70 HH12 ARG 11 HH12 ARG 11 -7.289 4.546 -7.573 71 HH21 ARG 11 HH21 ARG 11 -10.781 4.498 -7.733 72 HH22 ARG 11 HH22 ARG 11 -9.308 4.380 -8.636 73 H GLY 12 HN GLY 12 -7.507 3.004 -1.620 74 HA2 GLY 12 HA2 GLY 12 -7.299 3.244 0.741 75 HA3 GLY 12 HA1 GLY 12 -8.600 2.081 0.944 76 H SER 13 HN SER 13 -7.847 -0.075 -0.444 77 HA SER 13 HA SER 13 -5.506 -0.974 1.045 78 HB2 SER 13 HB2 SER 13 -7.212 -2.743 -0.688 79 HB3 SER 13 HB1 SER 13 -6.291 -3.162 0.756 80 HG SER 13 HG SER 13 -7.986 -2.713 1.897 81 H SER 14 HN SER 14 -4.553 -3.014 -0.483 82 HA SER 14 HA SER 14 -4.023 -2.189 -3.163 83 HB2 SER 14 HB2 SER 14 -2.197 -1.402 -1.018 84 HB3 SER 14 HB1 SER 14 -1.400 -2.294 -2.314 85 HG SER 14 HG SER 14 -2.309 -0.785 -3.787 86 H TRP 15 HN TRP 15 -2.857 -3.738 -4.377 87 HA TRP 15 HA TRP 15 -3.188 -6.417 -3.423 88 HB2 TRP 15 HB2 TRP 15 -3.641 -6.167 -5.710 89 HB3 TRP 15 HB1 TRP 15 -2.214 -5.177 -5.982 90 HD1 TRP 15 HD1 TRP 15 -0.093 -6.382 -6.839 91 HE1 TRP 15 HE1 TRP 15 0.531 -8.832 -7.320 92 HE3 TRP 15 HE3 TRP 15 -4.152 -8.684 -4.750 93 HZ2 TRP 15 HZ2 TRP 15 -0.554 -11.397 -6.871 94 HZ3 TRP 15 HZ3 TRP 15 -4.283 -11.136 -4.820 95 HH2 TRP 15 HH2 TRP 15 -2.520 -12.465 -5.860 96 H SER 16 HN SER 16 -1.431 -8.043 -3.533 97 HA SER 16 HA SER 16 1.234 -6.998 -3.073 98 HB2 SER 16 HB2 SER 16 0.498 -9.091 -1.146 99 HB3 SER 16 HB1 SER 16 1.417 -7.607 -0.900 100 HG SER 16 HG SER 16 -0.364 -7.061 0.113 101 H ALA 17 HN ALA 17 2.797 -8.257 -3.904 102 HA ALA 17 HA ALA 17 1.970 -10.749 -5.184 103 HB1 ALA 17 HB1 ALA 17 3.133 -9.050 -6.532 104 HB2 ALA 17 HB2 ALA 17 4.014 -10.576 -6.470 105 HB3 ALA 17 HB3 ALA 17 4.545 -9.211 -5.489 106 H ASP 18 HN ASP 18 3.781 -9.629 -2.485 107 HA ASP 18 HA ASP 18 5.699 -11.579 -2.120 108 HB2 ASP 18 HB2 ASP 18 5.305 -9.529 -0.695 109 HB3 ASP 18 HB1 ASP 18 4.017 -10.424 0.108 110 H LEU 19 HN LEU 19 2.241 -11.784 -1.680 111 HA LEU 19 HA LEU 19 2.467 -14.663 -1.381 112 HB2 LEU 19 HB2 LEU 19 0.866 -14.653 0.547 113 HB3 LEU 19 HB1 LEU 19 2.481 -14.078 0.914 114 HG LEU 19 HG LEU 19 0.669 -11.919 0.155 115 HD11 LEU 19 HD11 LEU 19 -0.296 -12.167 2.635 116 HD12 LEU 19 HD12 LEU 19 -0.165 -13.873 2.209 117 HD13 LEU 19 HD13 LEU 19 -1.132 -12.786 1.212 118 HD21 LEU 19 HD21 LEU 19 1.647 -10.845 2.053 119 HD22 LEU 19 HD22 LEU 19 2.927 -11.702 1.194 120 HD23 LEU 19 HD23 LEU 19 2.252 -12.379 2.676 121 H ASP 20 HN ASP 20 1.385 -12.569 -3.276 122 HA ASP 20 HA ASP 20 -0.481 -12.125 -4.529 123 HB2 ASP 20 HB2 ASP 20 -0.329 -15.093 -4.222 124 HB3 ASP 20 HB1 ASP 20 -1.720 -14.403 -5.052 125 H LYS 21 HN LYS 21 -1.485 -10.897 -2.795 126 HA LYS 21 HA LYS 21 -4.174 -11.576 -2.414 127 HB2 LYS 21 HB2 LYS 21 -2.362 -12.672 -0.442 128 HB3 LYS 21 HB1 LYS 21 -3.493 -11.553 0.307 129 HG2 LYS 21 HG2 LYS 21 -5.318 -12.845 -0.923 130 HG3 LYS 21 HG1 LYS 21 -4.081 -14.072 -1.207 131 HD2 LYS 21 HD2 LYS 21 -3.686 -14.134 1.259 132 HD3 LYS 21 HD1 LYS 21 -5.071 -13.057 1.455 133 HE2 LYS 21 HE2 LYS 21 -6.439 -14.774 0.225 134 HE3 LYS 21 HE1 LYS 21 -5.052 -15.857 0.344 135 HZ1 LYS 21 HZ1 LYS 21 -6.930 -15.890 2.134 136 HZ2 LYS 21 HZ2 LYS 21 -6.063 -14.594 2.790 137 HZ3 LYS 21 HZ3 LYS 21 -5.312 -16.095 2.585 138 H CYS 22 HN CYS 22 -5.313 -9.784 -1.916 139 HA CYS 22 HA CYS 22 -4.070 -7.279 -1.890 140 HB2 CYS 22 HB2 CYS 22 -6.821 -8.296 -1.521 141 HB3 CYS 22 HB1 CYS 22 -6.500 -6.712 -0.825 142 H MET 23 HN MET 23 -4.053 -5.657 -0.215 143 HA MET 23 HA MET 23 -4.364 -6.496 2.518 144 HB2 MET 23 HB2 MET 23 -1.889 -6.899 1.386 145 HB3 MET 23 HB1 MET 23 -1.706 -5.323 2.144 146 HG2 MET 23 HG2 MET 23 -2.962 -7.444 3.770 147 HG3 MET 23 HG1 MET 23 -1.245 -7.619 3.414 148 HE1 MET 23 HE1 MET 23 -1.153 -7.852 5.777 149 HE2 MET 23 HE2 MET 23 -1.373 -6.608 7.007 150 HE3 MET 23 HE3 MET 23 0.121 -6.669 6.072 151 H ASP 24 HN ASP 24 -5.267 -4.861 3.564 152 HA ASP 24 HA ASP 24 -5.666 -2.331 2.457 153 HB2 ASP 24 HB2 ASP 24 -5.758 -3.086 5.385 154 HB3 ASP 24 HB1 ASP 24 -6.517 -1.676 4.653 155 H CYS 25 HN CYS 25 -5.030 -0.247 3.616 156 HA CYS 25 HA CYS 25 -2.179 -0.044 3.540 157 HB2 CYS 25 HB2 CYS 25 -4.398 1.732 3.348 158 HB3 CYS 25 HB1 CYS 25 -3.344 2.325 4.628 159 H ALA 26 HN ALA 26 -4.543 -0.442 6.037 160 HA ALA 26 HA ALA 26 -2.989 0.565 8.197 161 HB1 ALA 26 HB1 ALA 26 -5.406 0.378 8.363 162 HB2 ALA 26 HB2 ALA 26 -4.627 -0.573 9.628 163 HB3 ALA 26 HB3 ALA 26 -5.298 -1.375 8.207 164 H SER 27 HN SER 27 -1.024 -0.657 7.219 165 HA SER 27 HA SER 27 -0.197 -2.596 9.044 166 HB2 SER 27 HB2 SER 27 -1.918 -3.808 7.358 167 HB3 SER 27 HB1 SER 27 -0.424 -4.006 6.443 168 HG SER 27 HG SER 27 0.400 -5.235 8.016 169 H CYS 28 HN CYS 28 0.796 -0.241 7.801 170 HA CYS 28 HA CYS 28 3.398 -1.166 7.072 171 HB2 CYS 28 HB2 CYS 28 1.940 -1.194 4.937 172 HB3 CYS 28 HB1 CYS 28 2.038 0.560 5.023 173 H ARG 29 HN ARG 29 2.469 0.353 9.207 174 HA ARG 29 HA ARG 29 2.905 3.148 8.697 175 HB2 ARG 29 HB2 ARG 29 2.325 1.474 11.099 176 HB3 ARG 29 HB1 ARG 29 3.012 3.074 11.345 177 HG2 ARG 29 HG2 ARG 29 0.741 2.989 9.492 178 HG3 ARG 29 HG1 ARG 29 0.365 2.540 11.157 179 HD2 ARG 29 HD2 ARG 29 1.460 4.635 11.912 180 HD3 ARG 29 HD1 ARG 29 1.678 5.089 10.222 181 HE ARG 29 HE ARG 29 -0.514 5.720 10.159 182 HH11 ARG 29 HH11 ARG 29 -0.050 3.614 12.903 183 HH12 ARG 29 HH12 ARG 29 -1.651 3.853 13.516 184 HH21 ARG 29 HH21 ARG 29 -2.621 6.035 10.964 185 HH22 ARG 29 HH22 ARG 29 -3.113 5.227 12.415 186 H ALA 30 HN ALA 30 4.995 0.601 8.836 187 HA ALA 30 HA ALA 30 7.306 2.174 8.887 188 HB1 ALA 30 HB1 ALA 30 7.359 0.566 11.369 189 HB2 ALA 30 HB2 ALA 30 6.411 2.053 11.400 190 HB3 ALA 30 HB3 ALA 30 8.127 2.109 10.998 191 H ARG 31 HN ARG 31 5.849 -0.975 9.445 192 HA ARG 31 HA ARG 31 8.179 -2.520 9.012 193 HB2 ARG 31 HB2 ARG 31 5.302 -3.006 9.304 194 HB3 ARG 31 HB1 ARG 31 6.115 -4.167 8.265 195 HG2 ARG 31 HG2 ARG 31 6.023 -4.929 10.579 196 HG3 ARG 31 HG1 ARG 31 7.686 -4.691 10.040 197 HD2 ARG 31 HD2 ARG 31 7.099 -2.245 11.072 198 HD3 ARG 31 HD1 ARG 31 6.154 -3.300 12.122 199 HE ARG 31 HE ARG 31 9.017 -3.065 12.020 200 HH11 ARG 31 HH11 ARG 31 6.345 -5.139 12.881 201 HH12 ARG 31 HH12 ARG 31 7.265 -6.060 14.022 202 HH21 ARG 31 HH21 ARG 31 10.229 -4.274 13.521 203 HH22 ARG 31 HH22 ARG 31 9.470 -5.569 14.387 204 HA PRO 32 HA PRO 32 8.124 -1.891 4.543 205 HB2 PRO 32 HB2 PRO 32 10.699 -2.416 4.095 206 HB3 PRO 32 HB1 PRO 32 10.209 -0.929 4.915 207 HG2 PRO 32 HG2 PRO 32 11.323 -3.451 6.065 208 HG3 PRO 32 HG1 PRO 32 11.660 -1.770 6.513 209 HD2 PRO 32 HD2 PRO 32 9.896 -3.471 7.836 210 HD3 PRO 32 HD1 PRO 32 9.905 -1.702 7.960 211 H HIS 33 HN HIS 33 9.603 -3.389 2.836 212 HA HIS 33 HA HIS 33 9.740 -5.374 1.745 213 HB2 HIS 33 HB2 HIS 33 9.865 -6.159 4.581 214 HB3 HIS 33 HB1 HIS 33 9.315 -7.433 3.497 215 HD1 HIS 33 HD1 HIS 33 11.171 -6.607 1.076 216 HD2 HIS 33 HD2 HIS 33 12.394 -7.163 5.009 217 HE1 HIS 33 HE1 HIS 33 13.627 -7.132 0.948 218 HE2 HIS 33 HE2 HIS 33 14.363 -7.375 3.346 219 H SER 34 HN SER 34 7.538 -4.301 1.148 220 HA SER 34 HA SER 34 5.648 -6.442 0.958 221 HB2 SER 34 HB2 SER 34 5.149 -4.108 2.740 222 HB3 SER 34 HB1 SER 34 3.800 -4.702 1.769 223 HG SER 34 HG SER 34 4.606 -5.669 4.035 224 H ASP 35 HN ASP 35 4.967 -6.416 -1.068 225 HA ASP 35 HA ASP 35 5.465 -4.278 -2.832 226 HB2 ASP 35 HB2 ASP 35 3.901 -6.833 -3.039 227 HB3 ASP 35 HB1 ASP 35 3.848 -5.650 -4.342 228 H PHE 36 HN PHE 36 2.731 -5.084 -0.839 229 HA PHE 36 HA PHE 36 0.831 -3.477 -2.231 230 HB2 PHE 36 HB2 PHE 36 -0.604 -3.811 -0.296 231 HB3 PHE 36 HB1 PHE 36 0.165 -5.330 -0.743 232 HD1 PHE 36 HD1 PHE 36 0.361 -2.498 1.638 233 HD2 PHE 36 HD2 PHE 36 1.430 -6.532 0.806 234 HE1 PHE 36 HE1 PHE 36 1.182 -2.751 3.944 235 HE2 PHE 36 HE2 PHE 36 2.252 -6.793 3.110 236 HZ PHE 36 HZ PHE 36 2.127 -4.902 4.682 237 H CYS 37 HN CYS 37 3.393 -2.767 -0.080 238 HA CYS 37 HA CYS 37 2.300 -0.329 0.969 239 HB2 CYS 37 HB2 CYS 37 5.094 -1.477 0.957 240 HB3 CYS 37 HB1 CYS 37 4.685 0.058 1.714 241 H LEU 38 HN LEU 38 4.311 -1.260 -1.746 242 HA LEU 38 HA LEU 38 5.232 1.313 -2.449 243 HB2 LEU 38 HB2 LEU 38 5.602 -1.272 -3.375 244 HB3 LEU 38 HB1 LEU 38 4.796 -0.474 -4.711 245 HG LEU 38 HG LEU 38 7.323 0.525 -3.398 246 HD11 LEU 38 HD11 LEU 38 8.028 -1.390 -4.484 247 HD12 LEU 38 HD12 LEU 38 8.236 -0.154 -5.725 248 HD13 LEU 38 HD13 LEU 38 6.835 -1.224 -5.772 249 HD21 LEU 38 HD21 LEU 38 6.573 2.429 -4.355 250 HD22 LEU 38 HD22 LEU 38 5.508 1.578 -5.473 251 HD23 LEU 38 HD23 LEU 38 7.235 1.692 -5.815 252 H GLY 39 HN GLY 39 2.249 -0.394 -3.070 253 HA2 GLY 39 HA2 GLY 39 1.359 1.654 -4.959 254 HA3 GLY 39 HA1 GLY 39 0.517 0.163 -4.572 255 H CYS 40 HN CYS 40 0.909 0.698 -1.656 256 HA CYS 40 HA CYS 40 -1.386 2.488 -1.361 257 HB2 CYS 40 HB2 CYS 40 -1.019 0.043 -0.316 258 HB3 CYS 40 HB1 CYS 40 -0.301 1.003 0.973 259 H ALA 41 HN ALA 41 1.342 3.471 -1.839 260 HA ALA 41 HA ALA 41 1.372 5.509 0.144 261 HB1 ALA 41 HB1 ALA 41 2.916 4.798 1.575 262 HB2 ALA 41 HB2 ALA 41 4.021 4.380 0.265 263 HB3 ALA 41 HB3 ALA 41 2.811 3.216 0.803 264 H ALA 42 HN ALA 42 1.185 6.782 -1.738 265 HA ALA 42 HA ALA 42 3.183 6.698 -3.794 266 HB1 ALA 42 HB1 ALA 42 2.014 8.944 -4.406 267 HB2 ALA 42 HB2 ALA 42 0.823 8.433 -3.210 268 HB3 ALA 42 HB3 ALA 42 1.152 7.419 -4.616 269 H ALA 43 HN ALA 43 4.984 6.894 -2.186 270 HA ALA 43 HA ALA 43 5.661 9.733 -1.842 271 HB1 ALA 43 HB1 ALA 43 6.941 8.659 0.279 272 HB2 ALA 43 HB2 ALA 43 5.496 7.650 0.231 273 HB3 ALA 43 HB3 ALA 43 5.343 9.402 0.364 274 HA PRO 44 HA PRO 44 9.598 9.051 -3.674 275 HB2 PRO 44 HB2 PRO 44 10.865 9.924 -1.119 276 HB3 PRO 44 HB1 PRO 44 11.132 10.509 -2.765 277 HG2 PRO 44 HG2 PRO 44 9.704 11.940 -1.034 278 HG3 PRO 44 HG1 PRO 44 9.232 11.841 -2.741 279 HD2 PRO 44 HD2 PRO 44 8.042 10.493 -0.360 280 HD3 PRO 44 HD1 PRO 44 7.248 11.115 -1.821 281 HA PRO 45 HA PRO 45 11.581 5.254 -2.628 282 HB2 PRO 45 HB2 PRO 45 14.124 6.694 -2.026 283 HB3 PRO 45 HB1 PRO 45 13.837 5.316 -3.096 284 HG2 PRO 45 HG2 PRO 45 14.209 7.752 -4.099 285 HG3 PRO 45 HG1 PRO 45 13.016 6.649 -4.810 286 HD2 PRO 45 HD2 PRO 45 12.593 9.030 -3.064 287 HD3 PRO 45 HD1 PRO 45 11.601 8.419 -4.403 288 H ALA 46 HN ALA 46 12.538 7.891 -0.447 289 HA ALA 46 HA ALA 46 12.055 6.088 1.821 290 HB1 ALA 46 HB1 ALA 46 14.027 7.587 2.851 291 HB2 ALA 46 HB2 ALA 46 14.535 7.548 1.162 292 HB3 ALA 46 HB3 ALA 46 14.304 6.041 2.048 293 HA PRO 47 HA PRO 47 9.603 9.560 3.135 294 HB2 PRO 47 HB2 PRO 47 8.965 8.706 5.608 295 HB3 PRO 47 HB1 PRO 47 8.278 7.966 4.156 296 HG2 PRO 47 HG2 PRO 47 10.541 7.022 5.875 297 HG3 PRO 47 HG1 PRO 47 9.208 6.090 5.169 298 HD2 PRO 47 HD2 PRO 47 11.711 6.180 4.089 299 HD3 PRO 47 HD1 PRO 47 10.243 5.922 3.127 300 H PHE 48 HN PHE 48 10.139 11.489 3.950 301 HA PHE 48 HA PHE 48 11.249 13.130 5.066 302 HB2 PHE 48 HB2 PHE 48 10.717 11.063 6.991 303 HB3 PHE 48 HB1 PHE 48 12.259 11.824 7.365 304 HD1 PHE 48 HD1 PHE 48 8.843 12.881 6.285 305 HD2 PHE 48 HD2 PHE 48 12.182 13.575 8.831 306 HE1 PHE 48 HE1 PHE 48 7.653 14.767 7.325 307 HE2 PHE 48 HE2 PHE 48 10.998 15.463 9.876 308 HZ PHE 48 HZ PHE 48 8.730 16.060 9.124 309 H ARG 49 HN ARG 49 13.506 13.181 6.638 310 HA ARG 49 HA ARG 49 15.778 13.163 6.562 311 HB2 ARG 49 HB2 ARG 49 15.011 10.528 5.543 312 HB3 ARG 49 HB1 ARG 49 16.578 11.069 4.957 313 HG2 ARG 49 HG2 ARG 49 16.858 11.654 7.554 314 HG3 ARG 49 HG1 ARG 49 15.727 10.305 7.675 315 HD2 ARG 49 HD2 ARG 49 17.695 9.152 7.703 316 HD3 ARG 49 HD1 ARG 49 17.410 9.204 5.963 317 HE ARG 49 HE ARG 49 18.960 11.414 6.950 318 HH11 ARG 49 HH11 ARG 49 19.083 8.127 5.787 319 HH12 ARG 49 HH12 ARG 49 20.735 8.237 5.279 320 HH21 ARG 49 HH21 ARG 49 21.132 11.561 6.282 321 HH22 ARG 49 HH22 ARG 49 21.898 10.185 5.559 322 H LEU 50 HN LEU 50 17.155 14.366 5.410 323 HA LEU 50 HA LEU 50 18.038 15.582 3.705 324 HB2 LEU 50 HB2 LEU 50 16.968 13.498 1.820 325 HB3 LEU 50 HB1 LEU 50 18.376 14.522 1.615 326 HG LEU 50 HG LEU 50 18.918 13.069 3.933 327 HD11 LEU 50 HD11 LEU 50 16.915 11.662 2.975 328 HD12 LEU 50 HD12 LEU 50 18.342 10.875 3.646 329 HD13 LEU 50 HD13 LEU 50 18.162 11.034 1.899 330 HD21 LEU 50 HD21 LEU 50 20.342 11.752 2.087 331 HD22 LEU 50 HD22 LEU 50 20.751 13.376 2.643 332 HD23 LEU 50 HD23 LEU 50 19.863 13.157 1.134 333 H LEU 51 HN LEU 51 16.071 16.939 4.382 334 HA LEU 51 HA LEU 51 14.184 17.221 2.148 335 HB2 LEU 51 HB2 LEU 51 14.058 17.891 5.053 336 HB3 LEU 51 HB1 LEU 51 13.098 18.833 3.928 337 HG LEU 51 HG LEU 51 12.309 16.441 3.117 338 HD11 LEU 51 HD11 LEU 51 13.368 14.875 4.358 339 HD12 LEU 51 HD12 LEU 51 12.040 15.206 5.472 340 HD13 LEU 51 HD13 LEU 51 13.612 15.963 5.724 341 HD21 LEU 51 HD21 LEU 51 11.156 18.458 4.441 342 HD22 LEU 51 HD22 LEU 51 11.088 17.218 5.694 343 HD23 LEU 51 HD23 LEU 51 10.340 16.927 4.123 344 H TRP 52 HN TRP 52 13.823 19.231 1.185 345 HA TRP 52 HA TRP 52 16.109 21.030 1.338 346 HB2 TRP 52 HB2 TRP 52 14.025 20.429 -0.684 347 HB3 TRP 52 HB1 TRP 52 14.634 22.081 -0.652 348 HD1 TRP 52 HD1 TRP 52 15.191 19.318 -2.678 349 HE1 TRP 52 HE1 TRP 52 17.626 19.070 -3.473 350 HE3 TRP 52 HE3 TRP 52 17.479 22.352 0.745 351 HZ2 TRP 52 HZ2 TRP 52 20.178 20.031 -2.746 352 HZ3 TRP 52 HZ3 TRP 52 19.920 22.633 0.626 353 HH2 TRP 52 HH2 TRP 52 21.241 21.496 -1.084 354 HA PRO 53 HA PRO 53 12.661 24.239 2.137 355 HB2 PRO 53 HB2 PRO 53 10.072 23.491 2.178 356 HB3 PRO 53 HB1 PRO 53 10.911 23.890 0.675 357 HG2 PRO 53 HG2 PRO 53 10.309 21.204 1.852 358 HG3 PRO 53 HG1 PRO 53 10.168 21.744 0.170 359 HD2 PRO 53 HD2 PRO 53 12.276 20.295 1.098 360 HD3 PRO 53 HD1 PRO 53 12.406 21.447 -0.245 Start of MODEL 3 1 H1 GLU 1 HT1 GLU 1 -24.730 3.754 -6.730 2 H2 GLU 1 HT2 GLU 1 -23.454 4.753 -6.166 3 H3 GLU 1 HT3 GLU 1 -25.054 4.999 -5.598 4 HA GLU 1 HA GLU 1 -25.020 3.248 -4.238 5 HB2 GLU 1 HB2 GLU 1 -23.238 1.405 -4.613 6 HB3 GLU 1 HB1 GLU 1 -24.622 1.472 -5.693 7 HG2 GLU 1 HG2 GLU 1 -23.224 1.510 -7.402 8 HG3 GLU 1 HG1 GLU 1 -22.660 3.091 -6.867 9 H GLN 2 HN GLN 2 -21.750 4.049 -5.429 10 HA GLN 2 HA GLN 2 -19.936 4.941 -4.388 11 HB2 GLN 2 HB2 GLN 2 -22.066 6.257 -3.242 12 HB3 GLN 2 HB1 GLN 2 -21.216 5.619 -1.841 13 HG2 GLN 2 HG2 GLN 2 -19.903 7.395 -1.970 14 HG3 GLN 2 HG1 GLN 2 -19.200 6.665 -3.412 15 HE21 GLN 2 HE21 GLN 2 -18.763 8.885 -4.015 16 HE22 GLN 2 HE22 GLN 2 -20.000 9.811 -4.789 17 H ALA 3 HN ALA 3 -21.768 3.746 -1.574 18 HA ALA 3 HA ALA 3 -21.230 2.258 0.062 19 HB1 ALA 3 HB1 ALA 3 -21.425 0.760 -1.958 20 HB2 ALA 3 HB2 ALA 3 -20.460 0.128 -0.625 21 HB3 ALA 3 HB3 ALA 3 -19.664 0.796 -2.050 22 HA PRO 4 HA PRO 4 -17.021 4.160 0.626 23 HB2 PRO 4 HB2 PRO 4 -17.560 5.306 3.023 24 HB3 PRO 4 HB1 PRO 4 -17.923 6.094 1.483 25 HG2 PRO 4 HG2 PRO 4 -19.748 4.581 3.313 26 HG3 PRO 4 HG1 PRO 4 -20.035 6.109 2.458 27 HD2 PRO 4 HD2 PRO 4 -20.989 3.735 1.566 28 HD3 PRO 4 HD1 PRO 4 -20.523 5.051 0.470 29 H GLY 5 HN GLY 5 -15.620 3.989 2.696 30 HA2 GLY 5 HA2 GLY 5 -14.925 2.776 4.582 31 HA3 GLY 5 HA1 GLY 5 -16.302 1.704 4.373 32 H THR 6 HN THR 6 -16.200 0.240 2.450 33 HA THR 6 HA THR 6 -13.476 -0.822 2.225 34 HB THR 6 HB THR 6 -16.033 -2.203 1.414 35 HG1 THR 6 HG1 THR 6 -16.227 -1.751 3.587 36 HG21 THR 6 HG21 THR 6 -14.488 -4.176 2.231 37 HG22 THR 6 HG22 THR 6 -13.217 -3.050 1.757 38 HG23 THR 6 HG23 THR 6 -14.424 -3.564 0.578 39 H ALA 7 HN ALA 7 -12.398 -0.856 0.347 40 HA ALA 7 HA ALA 7 -13.865 -0.108 -2.100 41 HB1 ALA 7 HB1 ALA 7 -12.608 1.768 -1.886 42 HB2 ALA 7 HB2 ALA 7 -11.413 0.758 -2.701 43 HB3 ALA 7 HB3 ALA 7 -11.353 0.956 -0.949 44 HA PRO 8 HA PRO 8 -12.104 -3.662 -4.032 45 HB2 PRO 8 HB2 PRO 8 -11.807 -2.891 -6.589 46 HB3 PRO 8 HB1 PRO 8 -13.403 -3.064 -5.847 47 HG2 PRO 8 HG2 PRO 8 -11.799 -0.586 -6.336 48 HG3 PRO 8 HG1 PRO 8 -13.535 -0.859 -6.568 49 HD2 PRO 8 HD2 PRO 8 -12.465 0.398 -4.380 50 HD3 PRO 8 HD1 PRO 8 -14.012 -0.470 -4.362 51 H CYS 9 HN CYS 9 -10.095 -2.546 -2.586 52 HA CYS 9 HA CYS 9 -7.844 -2.217 -2.423 53 HB2 CYS 9 HB2 CYS 9 -8.062 -4.302 -4.587 54 HB3 CYS 9 HB1 CYS 9 -6.508 -3.786 -3.941 55 H SER 10 HN SER 10 -9.160 -0.271 -4.037 56 HA SER 10 HA SER 10 -6.861 0.671 -5.545 57 HB2 SER 10 HB2 SER 10 -8.854 1.347 -7.306 58 HB3 SER 10 HB1 SER 10 -7.752 -0.015 -7.506 59 HG SER 10 HG SER 10 -9.845 -0.764 -7.703 60 H ARG 11 HN ARG 11 -8.300 1.407 -3.085 61 HA ARG 11 HA ARG 11 -8.394 4.229 -3.531 62 HB2 ARG 11 HB2 ARG 11 -10.860 2.730 -3.659 63 HB3 ARG 11 HB1 ARG 11 -10.894 3.843 -2.298 64 HG2 ARG 11 HG2 ARG 11 -11.642 5.294 -3.835 65 HG3 ARG 11 HG1 ARG 11 -9.929 5.467 -4.222 66 HD2 ARG 11 HD2 ARG 11 -10.888 3.212 -5.635 67 HD3 ARG 11 HD1 ARG 11 -12.056 4.510 -5.869 68 HE ARG 11 HE ARG 11 -9.371 4.384 -6.892 69 HH11 ARG 11 HH11 ARG 11 -12.020 6.493 -6.039 70 HH12 ARG 11 HH12 ARG 11 -11.500 7.772 -7.083 71 HH21 ARG 11 HH21 ARG 11 -8.688 6.067 -8.265 72 HH22 ARG 11 HH22 ARG 11 -9.610 7.531 -8.348 73 H GLY 12 HN GLY 12 -6.990 2.291 -1.879 74 HA2 GLY 12 HA2 GLY 12 -6.603 3.625 0.450 75 HA3 GLY 12 HA1 GLY 12 -7.980 2.596 0.815 76 H SER 13 HN SER 13 -7.025 0.463 -0.975 77 HA SER 13 HA SER 13 -4.775 -0.517 0.659 78 HB2 SER 13 HB2 SER 13 -6.887 -2.275 -0.593 79 HB3 SER 13 HB1 SER 13 -5.697 -2.713 0.633 80 HG SER 13 HG SER 13 -7.809 -0.848 0.992 81 H SER 14 HN SER 14 -4.054 -2.744 -0.663 82 HA SER 14 HA SER 14 -3.850 -2.288 -3.484 83 HB2 SER 14 HB2 SER 14 -2.097 -0.786 -2.370 84 HB3 SER 14 HB1 SER 14 -1.263 -2.280 -1.944 85 HG SER 14 HG SER 14 -1.127 -2.769 -4.153 86 H TRP 15 HN TRP 15 -2.837 -4.034 -4.617 87 HA TRP 15 HA TRP 15 -3.273 -6.564 -3.338 88 HB2 TRP 15 HB2 TRP 15 -3.902 -6.665 -5.557 89 HB3 TRP 15 HB1 TRP 15 -2.588 -5.626 -6.090 90 HD1 TRP 15 HD1 TRP 15 -0.358 -6.780 -6.861 91 HE1 TRP 15 HE1 TRP 15 0.315 -9.228 -7.275 92 HE3 TRP 15 HE3 TRP 15 -4.330 -9.110 -4.636 93 HZ2 TRP 15 HZ2 TRP 15 -0.702 -11.802 -6.730 94 HZ3 TRP 15 HZ3 TRP 15 -4.406 -11.565 -4.631 95 HH2 TRP 15 HH2 TRP 15 -2.628 -12.884 -5.658 96 H SER 16 HN SER 16 -1.606 -8.331 -3.507 97 HA SER 16 HA SER 16 1.139 -7.440 -3.373 98 HB2 SER 16 HB2 SER 16 0.446 -9.201 -1.119 99 HB3 SER 16 HB1 SER 16 1.505 -7.792 -1.165 100 HG SER 16 HG SER 16 -1.230 -7.954 -0.655 101 H ALA 17 HN ALA 17 2.244 -8.780 -4.619 102 HA ALA 17 HA ALA 17 1.217 -11.415 -5.229 103 HB1 ALA 17 HB1 ALA 17 3.625 -9.911 -6.241 104 HB2 ALA 17 HB2 ALA 17 2.081 -10.137 -7.063 105 HB3 ALA 17 HB3 ALA 17 3.148 -11.515 -6.797 106 H ASP 18 HN ASP 18 3.591 -10.005 -3.158 107 HA ASP 18 HA ASP 18 5.450 -12.024 -2.856 108 HB2 ASP 18 HB2 ASP 18 5.040 -9.633 -1.651 109 HB3 ASP 18 HB1 ASP 18 4.573 -10.722 -0.348 110 H LEU 19 HN LEU 19 2.142 -11.926 -1.814 111 HA LEU 19 HA LEU 19 2.373 -14.682 -0.910 112 HB2 LEU 19 HB2 LEU 19 0.930 -14.098 1.107 113 HB3 LEU 19 HB1 LEU 19 2.630 -13.682 1.184 114 HG LEU 19 HG LEU 19 1.204 -11.449 0.112 115 HD11 LEU 19 HD11 LEU 19 -0.555 -12.844 1.607 116 HD12 LEU 19 HD12 LEU 19 -0.562 -11.086 1.455 117 HD13 LEU 19 HD13 LEU 19 0.206 -11.848 2.848 118 HD21 LEU 19 HD21 LEU 19 2.921 -12.077 2.456 119 HD22 LEU 19 HD22 LEU 19 2.013 -10.565 2.462 120 HD23 LEU 19 HD23 LEU 19 3.157 -10.901 1.163 121 H ASP 20 HN ASP 20 1.086 -13.011 -3.094 122 HA ASP 20 HA ASP 20 -0.915 -12.790 -4.190 123 HB2 ASP 20 HB2 ASP 20 -0.289 -15.532 -3.685 124 HB3 ASP 20 HB1 ASP 20 -2.038 -15.348 -3.638 125 H LYS 21 HN LYS 21 -1.792 -11.230 -2.703 126 HA LYS 21 HA LYS 21 -4.402 -11.678 -1.957 127 HB2 LYS 21 HB2 LYS 21 -2.529 -12.697 0.006 128 HB3 LYS 21 HB1 LYS 21 -3.548 -11.442 0.699 129 HG2 LYS 21 HG2 LYS 21 -5.353 -12.754 0.712 130 HG3 LYS 21 HG1 LYS 21 -5.024 -13.380 -0.905 131 HD2 LYS 21 HD2 LYS 21 -4.886 -15.221 0.594 132 HD3 LYS 21 HD1 LYS 21 -3.233 -14.813 0.128 133 HE2 LYS 21 HE2 LYS 21 -3.251 -13.352 2.264 134 HE3 LYS 21 HE1 LYS 21 -4.639 -14.334 2.729 135 HZ1 LYS 21 HZ1 LYS 21 -2.327 -15.078 3.475 136 HZ2 LYS 21 HZ2 LYS 21 -2.106 -15.590 1.878 137 HZ3 LYS 21 HZ3 LYS 21 -3.354 -16.249 2.812 138 H CYS 22 HN CYS 22 -5.406 -9.802 -1.329 139 HA CYS 22 HA CYS 22 -4.005 -7.382 -1.719 140 HB2 CYS 22 HB2 CYS 22 -6.757 -8.201 -1.161 141 HB3 CYS 22 HB1 CYS 22 -6.335 -6.662 -0.417 142 H MET 23 HN MET 23 -3.942 -5.578 -0.136 143 HA MET 23 HA MET 23 -3.982 -6.203 2.652 144 HB2 MET 23 HB2 MET 23 -1.595 -6.728 1.266 145 HB3 MET 23 HB1 MET 23 -1.315 -5.230 2.143 146 HG2 MET 23 HG2 MET 23 -1.252 -6.259 4.120 147 HG3 MET 23 HG1 MET 23 -2.626 -7.293 3.736 148 HE1 MET 23 HE1 MET 23 0.808 -7.666 4.974 149 HE2 MET 23 HE2 MET 23 0.664 -9.420 4.851 150 HE3 MET 23 HE3 MET 23 -0.668 -8.470 5.509 151 H ASP 24 HN ASP 24 -4.712 -4.439 3.613 152 HA ASP 24 HA ASP 24 -4.913 -1.947 2.315 153 HB2 ASP 24 HB2 ASP 24 -5.345 -2.821 5.164 154 HB3 ASP 24 HB1 ASP 24 -5.546 -1.143 4.672 155 H CYS 25 HN CYS 25 -4.170 0.116 3.547 156 HA CYS 25 HA CYS 25 -1.300 0.079 3.522 157 HB2 CYS 25 HB2 CYS 25 -3.280 2.002 3.075 158 HB3 CYS 25 HB1 CYS 25 -2.451 2.543 4.531 159 H ALA 26 HN ALA 26 -3.749 -0.142 5.935 160 HA ALA 26 HA ALA 26 -2.477 0.915 8.170 161 HB1 ALA 26 HB1 ALA 26 -4.015 -1.560 8.611 162 HB2 ALA 26 HB2 ALA 26 -4.856 -0.271 7.750 163 HB3 ALA 26 HB3 ALA 26 -4.183 0.031 9.352 164 H SER 27 HN SER 27 -2.554 -2.524 7.211 165 HA SER 27 HA SER 27 -0.555 -3.280 9.073 166 HB2 SER 27 HB2 SER 27 -1.364 -4.811 6.598 167 HB3 SER 27 HB1 SER 27 -0.681 -5.459 8.089 168 HG SER 27 HG SER 27 -2.602 -5.478 8.936 169 H CYS 28 HN CYS 28 0.845 -1.374 8.254 170 HA CYS 28 HA CYS 28 3.048 -2.497 6.847 171 HB2 CYS 28 HB2 CYS 28 1.178 -1.460 5.182 172 HB3 CYS 28 HB1 CYS 28 2.162 -0.032 5.484 173 H ARG 29 HN ARG 29 2.680 -1.413 9.410 174 HA ARG 29 HA ARG 29 4.215 1.095 9.259 175 HB2 ARG 29 HB2 ARG 29 1.970 1.191 10.383 176 HB3 ARG 29 HB1 ARG 29 2.596 0.091 11.603 177 HG2 ARG 29 HG2 ARG 29 4.178 2.531 11.087 178 HG3 ARG 29 HG1 ARG 29 2.615 2.745 11.876 179 HD2 ARG 29 HD2 ARG 29 4.208 0.545 12.963 180 HD3 ARG 29 HD1 ARG 29 4.961 2.129 13.142 181 HE ARG 29 HE ARG 29 2.390 2.501 13.974 182 HH11 ARG 29 HH11 ARG 29 4.969 0.329 14.874 183 HH12 ARG 29 HH12 ARG 29 4.450 0.194 16.520 184 HH21 ARG 29 HH21 ARG 29 1.706 2.325 16.139 185 HH22 ARG 29 HH22 ARG 29 2.597 1.327 17.239 186 H ALA 30 HN ALA 30 4.185 -2.166 10.427 187 HA ALA 30 HA ALA 30 6.703 -1.687 11.874 188 HB1 ALA 30 HB1 ALA 30 6.237 -3.817 13.037 189 HB2 ALA 30 HB2 ALA 30 4.701 -3.920 12.175 190 HB3 ALA 30 HB3 ALA 30 4.991 -2.597 13.306 191 H ARG 31 HN ARG 31 5.181 -3.494 9.308 192 HA ARG 31 HA ARG 31 7.786 -4.737 8.706 193 HB2 ARG 31 HB2 ARG 31 5.023 -5.823 8.134 194 HB3 ARG 31 HB1 ARG 31 6.529 -6.569 7.617 195 HG2 ARG 31 HG2 ARG 31 6.016 -7.775 9.507 196 HG3 ARG 31 HG1 ARG 31 7.110 -6.546 10.146 197 HD2 ARG 31 HD2 ARG 31 5.495 -5.561 11.364 198 HD3 ARG 31 HD1 ARG 31 4.276 -5.777 10.108 199 HE ARG 31 HE ARG 31 5.005 -8.214 11.448 200 HH11 ARG 31 HH11 ARG 31 2.927 -5.412 11.533 201 HH12 ARG 31 HH12 ARG 31 1.717 -6.184 12.502 202 HH21 ARG 31 HH21 ARG 31 3.414 -9.231 12.721 203 HH22 ARG 31 HH22 ARG 31 1.992 -8.352 13.176 204 HA PRO 32 HA PRO 32 6.592 -1.991 5.152 205 HB2 PRO 32 HB2 PRO 32 8.862 -0.555 5.035 206 HB3 PRO 32 HB1 PRO 32 7.560 -0.148 6.159 207 HG2 PRO 32 HG2 PRO 32 10.115 -1.620 6.672 208 HG3 PRO 32 HG1 PRO 32 9.323 -0.376 7.656 209 HD2 PRO 32 HD2 PRO 32 9.146 -3.059 8.168 210 HD3 PRO 32 HD1 PRO 32 7.901 -1.884 8.634 211 H HIS 33 HN HIS 33 6.806 -4.171 4.150 212 HA HIS 33 HA HIS 33 8.921 -4.150 2.219 213 HB2 HIS 33 HB2 HIS 33 9.031 -5.982 4.543 214 HB3 HIS 33 HB1 HIS 33 9.342 -6.713 2.972 215 HD1 HIS 33 HD1 HIS 33 11.018 -5.021 5.653 216 HD2 HIS 33 HD2 HIS 33 11.490 -5.208 1.528 217 HE1 HIS 33 HE1 HIS 33 13.366 -4.238 5.209 218 HE2 HIS 33 HE2 HIS 33 13.600 -4.277 2.701 219 H SER 34 HN SER 34 6.581 -3.849 1.371 220 HA SER 34 HA SER 34 5.839 -6.331 0.132 221 HB2 SER 34 HB2 SER 34 4.477 -5.644 2.430 222 HB3 SER 34 HB1 SER 34 3.440 -5.006 1.154 223 HG SER 34 HG SER 34 3.071 -6.989 0.433 224 H ASP 35 HN ASP 35 4.894 -6.061 -1.833 225 HA ASP 35 HA ASP 35 5.266 -3.645 -3.185 226 HB2 ASP 35 HB2 ASP 35 4.998 -6.077 -4.086 227 HB3 ASP 35 HB1 ASP 35 3.283 -5.683 -4.141 228 H PHE 36 HN PHE 36 2.461 -4.924 -1.505 229 HA PHE 36 HA PHE 36 0.532 -3.195 -2.595 230 HB2 PHE 36 HB2 PHE 36 -0.889 -3.832 -0.781 231 HB3 PHE 36 HB1 PHE 36 0.055 -5.246 -1.231 232 HD1 PHE 36 HD1 PHE 36 0.074 -2.407 1.187 233 HD2 PHE 36 HD2 PHE 36 1.111 -6.461 0.413 234 HE1 PHE 36 HE1 PHE 36 0.783 -2.669 3.528 235 HE2 PHE 36 HE2 PHE 36 1.821 -6.729 2.753 236 HZ PHE 36 HZ PHE 36 1.658 -4.832 4.314 237 H CYS 37 HN CYS 37 3.101 -2.591 -0.418 238 HA CYS 37 HA CYS 37 1.903 -0.244 0.769 239 HB2 CYS 37 HB2 CYS 37 3.949 -1.944 1.517 240 HB3 CYS 37 HB1 CYS 37 4.810 -0.498 1.006 241 H LEU 38 HN LEU 38 4.581 -0.900 -1.484 242 HA LEU 38 HA LEU 38 5.267 1.744 -2.035 243 HB2 LEU 38 HB2 LEU 38 5.523 -0.819 -3.556 244 HB3 LEU 38 HB1 LEU 38 5.956 0.694 -4.328 245 HG LEU 38 HG LEU 38 7.950 -0.300 -3.449 246 HD11 LEU 38 HD11 LEU 38 8.806 1.578 -2.539 247 HD12 LEU 38 HD12 LEU 38 7.525 1.711 -1.334 248 HD13 LEU 38 HD13 LEU 38 7.238 2.247 -2.989 249 HD21 LEU 38 HD21 LEU 38 6.487 -1.548 -1.644 250 HD22 LEU 38 HD22 LEU 38 6.983 -0.187 -0.639 251 HD23 LEU 38 HD23 LEU 38 8.201 -1.227 -1.376 252 H GLY 39 HN GLY 39 2.617 -0.200 -3.181 253 HA2 GLY 39 HA2 GLY 39 1.943 1.610 -5.336 254 HA3 GLY 39 HA1 GLY 39 1.022 0.204 -4.824 255 H CYS 40 HN CYS 40 1.002 1.105 -2.010 256 HA CYS 40 HA CYS 40 -1.363 2.728 -2.183 257 HB2 CYS 40 HB2 CYS 40 -1.202 0.941 -0.519 258 HB3 CYS 40 HB1 CYS 40 0.180 1.737 0.224 259 H ALA 41 HN ALA 41 1.833 3.144 -0.662 260 HA ALA 41 HA ALA 41 3.013 4.996 -0.070 261 HB1 ALA 41 HB1 ALA 41 2.329 5.320 -2.657 262 HB2 ALA 41 HB2 ALA 41 3.345 6.448 -1.758 263 HB3 ALA 41 HB3 ALA 41 1.623 6.777 -1.957 264 H ALA 42 HN ALA 42 2.492 5.656 1.926 265 HA ALA 42 HA ALA 42 1.540 6.842 3.619 266 HB1 ALA 42 HB1 ALA 42 0.918 8.517 1.233 267 HB2 ALA 42 HB2 ALA 42 1.942 8.871 2.624 268 HB3 ALA 42 HB3 ALA 42 0.187 8.927 2.785 269 H ALA 43 HN ALA 43 -0.662 7.693 4.448 270 HA ALA 43 HA ALA 43 -2.780 5.886 3.476 271 HB1 ALA 43 HB1 ALA 43 -3.572 5.669 5.750 272 HB2 ALA 43 HB2 ALA 43 -2.340 6.796 6.318 273 HB3 ALA 43 HB3 ALA 43 -1.867 5.225 5.671 274 HA PRO 44 HA PRO 44 -5.328 9.441 2.893 275 HB2 PRO 44 HB2 PRO 44 -7.794 8.380 3.269 276 HB3 PRO 44 HB1 PRO 44 -6.819 8.046 1.834 277 HG2 PRO 44 HG2 PRO 44 -7.199 6.383 4.295 278 HG3 PRO 44 HG1 PRO 44 -7.185 5.877 2.595 279 HD2 PRO 44 HD2 PRO 44 -5.043 5.574 4.225 280 HD3 PRO 44 HD1 PRO 44 -4.882 5.878 2.484 281 HA PRO 45 HA PRO 45 -6.109 11.454 6.741 282 HB2 PRO 45 HB2 PRO 45 -8.624 12.436 5.483 283 HB3 PRO 45 HB1 PRO 45 -7.328 13.346 6.268 284 HG2 PRO 45 HG2 PRO 45 -7.558 13.330 3.616 285 HG3 PRO 45 HG1 PRO 45 -5.964 13.281 4.394 286 HD2 PRO 45 HD2 PRO 45 -7.504 11.085 3.082 287 HD3 PRO 45 HD1 PRO 45 -5.754 11.381 3.103 288 H ALA 46 HN ALA 46 -8.065 11.878 8.286 289 HA ALA 46 HA ALA 46 -9.551 9.347 8.499 290 HB1 ALA 46 HB1 ALA 46 -8.750 11.281 10.670 291 HB2 ALA 46 HB2 ALA 46 -7.998 9.722 10.330 292 HB3 ALA 46 HB3 ALA 46 -9.662 9.791 10.910 293 HA PRO 47 HA PRO 47 -13.158 11.904 7.742 294 HB2 PRO 47 HB2 PRO 47 -15.012 9.947 7.946 295 HB3 PRO 47 HB1 PRO 47 -13.974 10.127 6.526 296 HG2 PRO 47 HG2 PRO 47 -13.700 8.258 8.849 297 HG3 PRO 47 HG1 PRO 47 -13.480 7.932 7.120 298 HD2 PRO 47 HD2 PRO 47 -11.403 8.358 8.815 299 HD3 PRO 47 HD1 PRO 47 -11.352 8.807 7.099 300 H PHE 48 HN PHE 48 -15.381 12.123 8.845 301 HA PHE 48 HA PHE 48 -14.996 12.854 11.521 302 HB2 PHE 48 HB2 PHE 48 -16.732 13.812 10.014 303 HB3 PHE 48 HB1 PHE 48 -17.630 12.302 10.139 304 HD1 PHE 48 HD2 PHE 48 -16.283 15.107 12.162 305 HD2 PHE 48 HD1 PHE 48 -19.139 11.965 11.877 306 HE1 PHE 48 HE2 PHE 48 -17.407 15.950 14.182 307 HE2 PHE 48 HE1 PHE 48 -20.269 12.803 13.895 308 HZ PHE 48 HZ PHE 48 -19.403 14.797 15.051 309 H ARG 49 HN ARG 49 -16.275 12.048 13.390 310 HA ARG 49 HA ARG 49 -16.821 10.416 14.877 311 HB2 ARG 49 HB2 ARG 49 -18.485 9.900 12.994 312 HB3 ARG 49 HB1 ARG 49 -17.394 8.594 12.549 313 HG2 ARG 49 HG2 ARG 49 -19.016 7.591 13.893 314 HG3 ARG 49 HG1 ARG 49 -17.621 7.799 14.956 315 HD2 ARG 49 HD2 ARG 49 -18.624 9.818 15.888 316 HD3 ARG 49 HD1 ARG 49 -20.004 9.644 14.806 317 HE ARG 49 HE ARG 49 -19.523 8.209 17.248 318 HH11 ARG 49 HH11 ARG 49 -21.159 8.134 14.165 319 HH12 ARG 49 HH12 ARG 49 -22.377 7.025 14.698 320 HH21 ARG 49 HH21 ARG 49 -21.125 6.749 17.949 321 HH22 ARG 49 HH22 ARG 49 -22.357 6.237 16.846 322 H LEU 50 HN LEU 50 -14.111 10.671 13.900 323 HA LEU 50 HA LEU 50 -13.110 8.117 14.838 324 HB2 LEU 50 HB2 LEU 50 -13.021 8.914 12.043 325 HB3 LEU 50 HB1 LEU 50 -11.417 8.622 12.689 326 HG LEU 50 HG LEU 50 -13.571 6.592 13.128 327 HD11 LEU 50 HD11 LEU 50 -11.827 6.375 10.729 328 HD12 LEU 50 HD12 LEU 50 -13.274 7.379 10.636 329 HD13 LEU 50 HD13 LEU 50 -13.411 5.669 11.044 330 HD21 LEU 50 HD21 LEU 50 -11.027 6.739 13.997 331 HD22 LEU 50 HD22 LEU 50 -10.789 5.875 12.477 332 HD23 LEU 50 HD23 LEU 50 -11.876 5.221 13.702 333 H LEU 51 HN LEU 51 -10.810 8.187 15.358 334 HA LEU 51 HA LEU 51 -10.095 10.753 16.461 335 HB2 LEU 51 HB2 LEU 51 -9.162 7.959 16.733 336 HB3 LEU 51 HB1 LEU 51 -7.956 9.202 17.005 337 HG LEU 51 HG LEU 51 -10.555 9.485 18.421 338 HD11 LEU 51 HD11 LEU 51 -8.511 7.807 19.746 339 HD12 LEU 51 HD12 LEU 51 -9.513 7.036 18.517 340 HD13 LEU 51 HD13 LEU 51 -10.266 7.805 19.913 341 HD21 LEU 51 HD21 LEU 51 -8.291 10.923 18.432 342 HD22 LEU 51 HD22 LEU 51 -7.932 9.794 19.738 343 HD23 LEU 51 HD23 LEU 51 -9.373 10.808 19.820 344 H TRP 52 HN TRP 52 -7.590 11.232 16.332 345 HA TRP 52 HA TRP 52 -6.425 10.755 13.738 346 HB2 TRP 52 HB2 TRP 52 -8.118 12.918 13.918 347 HB3 TRP 52 HB1 TRP 52 -6.547 13.643 14.234 348 HD1 TRP 52 HD1 TRP 52 -8.316 14.135 11.560 349 HE1 TRP 52 HE1 TRP 52 -7.227 13.666 9.277 350 HE3 TRP 52 HE3 TRP 52 -4.566 10.996 13.069 351 HZ2 TRP 52 HZ2 TRP 52 -5.069 12.169 8.251 352 HZ3 TRP 52 HZ3 TRP 52 -3.035 10.091 11.372 353 HH2 TRP 52 HH2 TRP 52 -3.283 10.666 9.013 354 HA PRO 53 HA PRO 53 -3.452 11.056 17.318 355 HB2 PRO 53 HB2 PRO 53 -2.019 9.317 15.369 356 HB3 PRO 53 HB1 PRO 53 -2.192 9.141 17.119 357 HG2 PRO 53 HG2 PRO 53 -3.595 7.605 15.459 358 HG3 PRO 53 HG1 PRO 53 -4.320 8.233 16.951 359 HD2 PRO 53 HD2 PRO 53 -4.711 9.127 14.130 360 HD3 PRO 53 HD1 PRO 53 -5.882 9.048 15.463 Start of MODEL 4 1 H1 GLU 1 HT1 GLU 1 -13.220 -8.388 16.021 2 H2 GLU 1 HT2 GLU 1 -13.500 -9.829 15.134 3 H3 GLU 1 HT3 GLU 1 -14.654 -9.288 16.281 4 HA GLU 1 HA GLU 1 -13.876 -7.687 13.954 5 HB2 GLU 1 HB2 GLU 1 -15.774 -9.989 14.205 6 HB3 GLU 1 HB1 GLU 1 -16.181 -8.659 13.130 7 HG2 GLU 1 HG2 GLU 1 -14.738 -9.331 11.579 8 HG3 GLU 1 HG1 GLU 1 -13.457 -9.593 12.761 9 H GLN 2 HN GLN 2 -14.452 -7.023 16.756 10 HA GLN 2 HA GLN 2 -17.054 -5.682 16.459 11 HB2 GLN 2 HB2 GLN 2 -15.829 -7.093 18.643 12 HB3 GLN 2 HB1 GLN 2 -16.137 -5.430 19.121 13 HG2 GLN 2 HG2 GLN 2 -18.474 -5.665 18.516 14 HG3 GLN 2 HG1 GLN 2 -18.180 -7.314 17.966 15 HE21 GLN 2 HE21 GLN 2 -17.935 -8.944 19.454 16 HE22 GLN 2 HE22 GLN 2 -18.279 -8.744 21.135 17 H ALA 3 HN ALA 3 -13.710 -5.190 17.528 18 HA ALA 3 HA ALA 3 -14.018 -2.378 17.927 19 HB1 ALA 3 HB1 ALA 3 -11.323 -2.770 17.623 20 HB2 ALA 3 HB2 ALA 3 -11.879 -4.350 18.171 21 HB3 ALA 3 HB3 ALA 3 -12.214 -2.914 19.137 22 HA PRO 4 HA PRO 4 -11.692 -1.921 13.749 23 HB2 PRO 4 HB2 PRO 4 -11.148 -4.131 12.289 24 HB3 PRO 4 HB1 PRO 4 -10.065 -3.540 13.555 25 HG2 PRO 4 HG2 PRO 4 -12.078 -5.752 13.666 26 HG3 PRO 4 HG1 PRO 4 -10.427 -5.710 14.310 27 HD2 PRO 4 HD2 PRO 4 -12.625 -5.311 15.855 28 HD3 PRO 4 HD1 PRO 4 -11.057 -4.551 16.195 29 H GLY 5 HN GLY 5 -12.901 -1.176 12.114 30 HA2 GLY 5 HA2 GLY 5 -14.986 -2.905 10.978 31 HA3 GLY 5 HA1 GLY 5 -15.446 -1.330 11.607 32 H THR 6 HN THR 6 -12.916 -2.672 9.478 33 HA THR 6 HA THR 6 -13.287 -0.344 7.724 34 HB THR 6 HB THR 6 -11.016 -2.270 7.425 35 HG1 THR 6 HG1 THR 6 -11.270 -0.282 9.420 36 HG21 THR 6 HG21 THR 6 -10.827 -0.671 5.794 37 HG22 THR 6 HG22 THR 6 -9.853 0.027 7.087 38 HG23 THR 6 HG23 THR 6 -11.497 0.603 6.812 39 H ALA 7 HN ALA 7 -12.986 -0.780 5.361 40 HA ALA 7 HA ALA 7 -14.909 -2.624 4.462 41 HB1 ALA 7 HB1 ALA 7 -14.398 -1.895 2.281 42 HB2 ALA 7 HB2 ALA 7 -12.754 -1.441 2.732 43 HB3 ALA 7 HB3 ALA 7 -14.123 -0.495 3.319 44 HA PRO 8 HA PRO 8 -12.599 -6.379 4.140 45 HB2 PRO 8 HB2 PRO 8 -13.969 -7.643 2.178 46 HB3 PRO 8 HB1 PRO 8 -14.623 -7.423 3.805 47 HG2 PRO 8 HG2 PRO 8 -15.161 -5.845 1.318 48 HG3 PRO 8 HG1 PRO 8 -16.304 -6.420 2.547 49 HD2 PRO 8 HD2 PRO 8 -15.381 -3.869 2.477 50 HD3 PRO 8 HD1 PRO 8 -15.813 -4.692 3.989 51 H CYS 9 HN CYS 9 -10.995 -4.613 3.097 52 HA CYS 9 HA CYS 9 -9.350 -4.231 1.577 53 HB2 CYS 9 HB2 CYS 9 -9.560 -6.959 1.798 54 HB3 CYS 9 HB1 CYS 9 -9.710 -6.722 0.060 55 H SER 10 HN SER 10 -11.166 -2.714 0.810 56 HA SER 10 HA SER 10 -11.327 -2.990 -2.075 57 HB2 SER 10 HB2 SER 10 -13.466 -3.919 -0.723 58 HB3 SER 10 HB1 SER 10 -13.907 -2.215 -0.833 59 HG SER 10 HG SER 10 -14.518 -3.730 -2.628 60 H ARG 11 HN ARG 11 -10.675 -1.119 -2.884 61 HA ARG 11 HA ARG 11 -10.272 1.101 -3.165 62 HB2 ARG 11 HB2 ARG 11 -12.684 1.518 -1.392 63 HB3 ARG 11 HB1 ARG 11 -12.000 2.670 -2.532 64 HG2 ARG 11 HG2 ARG 11 -13.057 1.757 -4.278 65 HG3 ARG 11 HG1 ARG 11 -12.748 0.109 -3.730 66 HD2 ARG 11 HD2 ARG 11 -15.121 0.505 -3.721 67 HD3 ARG 11 HD1 ARG 11 -14.554 0.373 -2.057 68 HE ARG 11 HE ARG 11 -14.490 3.040 -2.539 69 HH11 ARG 11 HH11 ARG 11 -16.956 0.593 -2.873 70 HH12 ARG 11 HH12 ARG 11 -18.262 1.689 -2.567 71 HH21 ARG 11 HH21 ARG 11 -16.207 4.483 -2.136 72 HH22 ARG 11 HH22 ARG 11 -17.837 3.897 -2.150 73 H GLY 12 HN GLY 12 -8.419 1.678 -2.214 74 HA2 GLY 12 HA2 GLY 12 -7.553 3.232 -0.518 75 HA3 GLY 12 HA1 GLY 12 -8.524 2.362 0.659 76 H SER 13 HN SER 13 -7.768 -0.234 -0.648 77 HA SER 13 HA SER 13 -5.194 -0.511 0.719 78 HB2 SER 13 HB2 SER 13 -5.675 -2.831 0.931 79 HB3 SER 13 HB1 SER 13 -7.189 -1.995 1.278 80 HG SER 13 HG SER 13 -6.872 -3.881 -0.446 81 H SER 14 HN SER 14 -4.281 -2.841 -0.514 82 HA SER 14 HA SER 14 -4.095 -2.421 -3.343 83 HB2 SER 14 HB2 SER 14 -2.456 -0.798 -2.794 84 HB3 SER 14 HB1 SER 14 -1.765 -1.816 -1.530 85 HG SER 14 HG SER 14 -0.476 -1.866 -3.394 86 H TRP 15 HN TRP 15 -3.105 -4.152 -4.452 87 HA TRP 15 HA TRP 15 -3.212 -6.645 -2.994 88 HB2 TRP 15 HB2 TRP 15 -4.239 -6.806 -5.088 89 HB3 TRP 15 HB1 TRP 15 -2.976 -5.881 -5.889 90 HD1 TRP 15 HD1 TRP 15 -1.031 -7.211 -6.986 91 HE1 TRP 15 HE1 TRP 15 -0.470 -9.712 -7.218 92 HE3 TRP 15 HE3 TRP 15 -4.463 -9.127 -3.716 93 HZ2 TRP 15 HZ2 TRP 15 -1.365 -12.167 -6.156 94 HZ3 TRP 15 HZ3 TRP 15 -4.548 -11.561 -3.385 95 HH2 TRP 15 HH2 TRP 15 -3.030 -13.049 -4.581 96 H SER 16 HN SER 16 -1.486 -8.295 -3.300 97 HA SER 16 HA SER 16 1.173 -7.213 -3.701 98 HB2 SER 16 HB2 SER 16 0.126 -7.560 -1.129 99 HB3 SER 16 HB1 SER 16 1.182 -8.949 -1.383 100 HG SER 16 HG SER 16 2.874 -7.674 -1.403 101 H ALA 17 HN ALA 17 2.799 -8.828 -4.059 102 HA ALA 17 HA ALA 17 1.647 -11.379 -4.973 103 HB1 ALA 17 HB1 ALA 17 4.117 -9.941 -5.936 104 HB2 ALA 17 HB2 ALA 17 2.572 -10.052 -6.778 105 HB3 ALA 17 HB3 ALA 17 3.546 -11.500 -6.529 106 H ASP 18 HN ASP 18 3.725 -10.001 -2.667 107 HA ASP 18 HA ASP 18 5.754 -11.827 -2.321 108 HB2 ASP 18 HB2 ASP 18 4.155 -10.359 -0.214 109 HB3 ASP 18 HB1 ASP 18 5.661 -11.216 0.107 110 H LEU 19 HN LEU 19 2.368 -12.151 -1.522 111 HA LEU 19 HA LEU 19 2.683 -14.998 -1.197 112 HB2 LEU 19 HB2 LEU 19 1.299 -14.775 1.031 113 HB3 LEU 19 HB1 LEU 19 3.051 -14.730 1.039 114 HG LEU 19 HG LEU 19 2.815 -12.177 0.954 115 HD11 LEU 19 HD11 LEU 19 0.781 -11.201 1.639 116 HD12 LEU 19 HD12 LEU 19 0.071 -12.769 2.025 117 HD13 LEU 19 HD13 LEU 19 0.365 -12.324 0.343 118 HD21 LEU 19 HD21 LEU 19 2.343 -14.013 3.223 119 HD22 LEU 19 HD22 LEU 19 2.014 -12.303 3.503 120 HD23 LEU 19 HD23 LEU 19 3.615 -12.817 2.973 121 H ASP 20 HN ASP 20 1.252 -12.998 -2.887 122 HA ASP 20 HA ASP 20 -0.807 -12.599 -3.790 123 HB2 ASP 20 HB2 ASP 20 -0.603 -15.511 -3.292 124 HB3 ASP 20 HB1 ASP 20 -2.214 -14.904 -3.665 125 H LYS 21 HN LYS 21 -1.387 -11.139 -2.070 126 HA LYS 21 HA LYS 21 -3.937 -11.655 -1.011 127 HB2 LYS 21 HB2 LYS 21 -1.665 -12.379 0.689 128 HB3 LYS 21 HB1 LYS 21 -2.783 -11.264 1.462 129 HG2 LYS 21 HG2 LYS 21 -4.526 -13.043 0.448 130 HG3 LYS 21 HG1 LYS 21 -3.131 -14.089 0.721 131 HD2 LYS 21 HD2 LYS 21 -4.242 -12.233 2.817 132 HD3 LYS 21 HD1 LYS 21 -4.754 -13.913 2.642 133 HE2 LYS 21 HE2 LYS 21 -2.097 -14.263 2.686 134 HE3 LYS 21 HE1 LYS 21 -2.209 -12.791 3.651 135 HZ1 LYS 21 HZ1 LYS 21 -3.848 -13.947 5.063 136 HZ2 LYS 21 HZ2 LYS 21 -2.327 -14.687 5.085 137 HZ3 LYS 21 HZ3 LYS 21 -3.584 -15.368 4.184 138 H CYS 22 HN CYS 22 -4.894 -9.736 -0.915 139 HA CYS 22 HA CYS 22 -3.418 -7.328 -1.208 140 HB2 CYS 22 HB2 CYS 22 -5.564 -6.209 -1.166 141 HB3 CYS 22 HB1 CYS 22 -5.696 -7.673 -2.134 142 H MET 23 HN MET 23 -3.401 -5.506 0.222 143 HA MET 23 HA MET 23 -4.143 -5.866 2.970 144 HB2 MET 23 HB2 MET 23 -1.436 -6.408 2.085 145 HB3 MET 23 HB1 MET 23 -1.474 -5.110 3.270 146 HG2 MET 23 HG2 MET 23 -1.375 -6.783 4.747 147 HG3 MET 23 HG1 MET 23 -3.109 -6.898 4.453 148 HE1 MET 23 HE1 MET 23 0.048 -8.054 2.240 149 HE2 MET 23 HE2 MET 23 0.143 -9.712 2.833 150 HE3 MET 23 HE3 MET 23 0.380 -8.365 3.945 151 H ASP 24 HN ASP 24 -4.765 -3.972 3.777 152 HA ASP 24 HA ASP 24 -4.632 -1.602 2.256 153 HB2 ASP 24 HB2 ASP 24 -5.552 -0.525 4.336 154 HB3 ASP 24 HB1 ASP 24 -6.476 -1.906 3.754 155 H CYS 25 HN CYS 25 -3.909 0.515 3.465 156 HA CYS 25 HA CYS 25 -1.093 0.468 3.562 157 HB2 CYS 25 HB2 CYS 25 -2.938 2.624 4.608 158 HB3 CYS 25 HB1 CYS 25 -1.244 2.817 4.171 159 H ALA 26 HN ALA 26 -3.494 -0.045 5.987 160 HA ALA 26 HA ALA 26 -2.212 0.727 8.313 161 HB1 ALA 26 HB1 ALA 26 -4.548 -0.498 7.772 162 HB2 ALA 26 HB2 ALA 26 -3.861 -0.373 9.391 163 HB3 ALA 26 HB3 ALA 26 -3.639 -1.848 8.449 164 H SER 27 HN SER 27 -1.700 -2.134 6.339 165 HA SER 27 HA SER 27 -0.091 -3.551 8.176 166 HB2 SER 27 HB2 SER 27 -1.231 -4.413 6.030 167 HB3 SER 27 HB1 SER 27 0.181 -3.778 5.186 168 HG SER 27 HG SER 27 0.593 -5.902 5.691 169 H CYS 28 HN CYS 28 0.719 -1.388 5.482 170 HA CYS 28 HA CYS 28 3.528 -1.502 6.120 171 HB2 CYS 28 HB2 CYS 28 2.521 -1.359 3.761 172 HB3 CYS 28 HB1 CYS 28 2.247 0.343 4.116 173 H ARG 29 HN ARG 29 2.409 -0.595 8.331 174 HA ARG 29 HA ARG 29 2.479 2.329 8.286 175 HB2 ARG 29 HB2 ARG 29 0.795 0.626 9.576 176 HB3 ARG 29 HB1 ARG 29 1.972 0.943 10.841 177 HG2 ARG 29 HG2 ARG 29 1.409 3.154 11.008 178 HG3 ARG 29 HG1 ARG 29 0.836 3.246 9.340 179 HD2 ARG 29 HD2 ARG 29 -1.140 3.328 10.533 180 HD3 ARG 29 HD1 ARG 29 -1.008 1.612 10.156 181 HE ARG 29 HE ARG 29 0.220 1.984 12.611 182 HH11 ARG 29 HH11 ARG 29 -2.970 2.365 11.249 183 HH12 ARG 29 HH12 ARG 29 -3.783 2.049 12.744 184 HH21 ARG 29 HH21 ARG 29 -0.847 1.568 14.579 185 HH22 ARG 29 HH22 ARG 29 -2.577 1.598 14.636 186 H ALA 30 HN ALA 30 4.203 -0.453 9.511 187 HA ALA 30 HA ALA 30 6.321 1.354 10.468 188 HB1 ALA 30 HB1 ALA 30 5.018 0.396 12.358 189 HB2 ALA 30 HB2 ALA 30 6.730 -0.027 12.379 190 HB3 ALA 30 HB3 ALA 30 5.536 -1.208 11.840 191 H ARG 31 HN ARG 31 5.448 -1.666 8.940 192 HA ARG 31 HA ARG 31 8.288 -2.274 8.502 193 HB2 ARG 31 HB2 ARG 31 7.543 -4.535 7.920 194 HB3 ARG 31 HB1 ARG 31 6.996 -4.071 9.524 195 HG2 ARG 31 HG2 ARG 31 4.967 -3.325 7.711 196 HG3 ARG 31 HG1 ARG 31 5.465 -4.966 7.296 197 HD2 ARG 31 HD2 ARG 31 5.329 -5.288 9.914 198 HD3 ARG 31 HD1 ARG 31 4.219 -3.925 9.789 199 HE ARG 31 HE ARG 31 3.516 -5.858 7.877 200 HH11 ARG 31 HH11 ARG 31 3.505 -5.388 11.336 201 HH12 ARG 31 HH12 ARG 31 2.151 -6.432 11.600 202 HH21 ARG 31 HH21 ARG 31 1.734 -7.231 8.222 203 HH22 ARG 31 HH22 ARG 31 1.144 -7.480 9.831 204 HA PRO 32 HA PRO 32 7.106 -0.777 4.347 205 HB2 PRO 32 HB2 PRO 32 9.449 0.367 3.736 206 HB3 PRO 32 HB1 PRO 32 8.300 1.154 4.824 207 HG2 PRO 32 HG2 PRO 32 10.766 -0.406 5.484 208 HG3 PRO 32 HG1 PRO 32 10.180 1.111 6.189 209 HD2 PRO 32 HD2 PRO 32 9.829 -1.357 7.342 210 HD3 PRO 32 HD1 PRO 32 8.764 0.034 7.626 211 H HIS 33 HN HIS 33 7.084 -3.175 3.972 212 HA HIS 33 HA HIS 33 9.045 -3.846 1.991 213 HB2 HIS 33 HB2 HIS 33 9.864 -4.510 4.462 214 HB3 HIS 33 HB1 HIS 33 8.893 -5.933 4.100 215 HD1 HIS 33 HD1 HIS 33 11.375 -7.062 4.276 216 HD2 HIS 33 HD2 HIS 33 10.594 -4.713 0.938 217 HE1 HIS 33 HE1 HIS 33 13.122 -7.698 2.583 218 HE2 HIS 33 HE2 HIS 33 12.578 -6.323 0.543 219 H SER 34 HN SER 34 6.668 -3.570 1.225 220 HA SER 34 HA SER 34 5.677 -6.220 0.717 221 HB2 SER 34 HB2 SER 34 4.336 -4.391 2.573 222 HB3 SER 34 HB1 SER 34 3.284 -4.988 1.290 223 HG SER 34 HG SER 34 4.190 -7.134 1.909 224 H ASP 35 HN ASP 35 4.777 -6.394 -1.263 225 HA ASP 35 HA ASP 35 5.134 -4.391 -3.165 226 HB2 ASP 35 HB2 ASP 35 3.758 -7.013 -3.084 227 HB3 ASP 35 HB1 ASP 35 3.249 -5.913 -4.362 228 H PHE 36 HN PHE 36 2.247 -5.297 -1.330 229 HA PHE 36 HA PHE 36 0.426 -3.632 -2.662 230 HB2 PHE 36 HB2 PHE 36 -0.994 -3.871 -0.691 231 HB3 PHE 36 HB1 PHE 36 -0.264 -5.416 -1.111 232 HD1 PHE 36 HD2 PHE 36 0.252 -2.479 1.119 233 HD2 PHE 36 HD1 PHE 36 0.771 -6.661 0.529 234 HE1 PHE 36 HE2 PHE 36 1.099 -2.696 3.420 235 HE2 PHE 36 HE1 PHE 36 1.615 -6.886 2.827 236 HZ PHE 36 HZ PHE 36 1.781 -4.901 4.277 237 H CYS 37 HN CYS 37 2.895 -2.934 -0.338 238 HA CYS 37 HA CYS 37 1.889 -0.450 0.586 239 HB2 CYS 37 HB2 CYS 37 3.684 -1.784 1.715 240 HB3 CYS 37 HB1 CYS 37 4.781 -1.320 0.418 241 H LEU 38 HN LEU 38 3.737 -1.429 -2.213 242 HA LEU 38 HA LEU 38 4.720 1.073 -3.009 243 HB2 LEU 38 HB2 LEU 38 5.187 -1.319 -3.928 244 HB3 LEU 38 HB1 LEU 38 3.828 -0.996 -4.986 245 HG LEU 38 HG LEU 38 6.234 0.810 -4.829 246 HD11 LEU 38 HD11 LEU 38 6.736 -0.337 -7.091 247 HD12 LEU 38 HD12 LEU 38 5.754 -1.656 -6.452 248 HD13 LEU 38 HD13 LEU 38 7.209 -1.146 -5.597 249 HD21 LEU 38 HD21 LEU 38 3.764 0.671 -6.462 250 HD22 LEU 38 HD22 LEU 38 5.252 1.163 -7.272 251 HD23 LEU 38 HD23 LEU 38 4.662 2.072 -5.881 252 H GLY 39 HN GLY 39 1.581 -0.432 -3.385 253 HA2 GLY 39 HA2 GLY 39 0.587 1.443 -5.305 254 HA3 GLY 39 HA1 GLY 39 -0.371 0.308 -4.365 255 H CYS 40 HN CYS 40 0.567 1.248 -1.794 256 HA CYS 40 HA CYS 40 -1.265 3.435 -1.470 257 HB2 CYS 40 HB2 CYS 40 -1.052 1.639 0.217 258 HB3 CYS 40 HB1 CYS 40 0.596 2.161 0.547 259 H ALA 41 HN ALA 41 2.184 3.045 -0.637 260 HA ALA 41 HA ALA 41 3.875 4.557 -0.425 261 HB1 ALA 41 HB1 ALA 41 3.477 4.607 -2.877 262 HB2 ALA 41 HB2 ALA 41 4.155 6.104 -2.236 263 HB3 ALA 41 HB3 ALA 41 2.440 6.014 -2.638 264 H ALA 42 HN ALA 42 1.907 4.935 1.461 265 HA ALA 42 HA ALA 42 1.669 7.867 1.641 266 HB1 ALA 42 HB1 ALA 42 -0.415 6.316 1.663 267 HB2 ALA 42 HB2 ALA 42 -0.310 7.646 2.817 268 HB3 ALA 42 HB3 ALA 42 0.058 6.001 3.333 269 H ALA 43 HN ALA 43 4.041 6.336 2.332 270 HA ALA 43 HA ALA 43 4.278 7.205 5.117 271 HB1 ALA 43 HB1 ALA 43 3.867 4.605 4.692 272 HB2 ALA 43 HB2 ALA 43 4.914 5.204 5.978 273 HB3 ALA 43 HB3 ALA 43 5.615 4.645 4.460 274 HA PRO 44 HA PRO 44 7.695 8.964 2.541 275 HB2 PRO 44 HB2 PRO 44 7.824 10.568 5.051 276 HB3 PRO 44 HB1 PRO 44 7.904 11.102 3.370 277 HG2 PRO 44 HG2 PRO 44 5.690 11.462 4.802 278 HG3 PRO 44 HG1 PRO 44 5.604 11.006 3.090 279 HD2 PRO 44 HD2 PRO 44 5.154 9.338 5.523 280 HD3 PRO 44 HD1 PRO 44 4.344 9.276 3.945 281 HA PRO 45 HA PRO 45 11.106 6.731 4.224 282 HB2 PRO 45 HB2 PRO 45 12.688 9.218 3.784 283 HB3 PRO 45 HB1 PRO 45 13.011 7.568 3.241 284 HG2 PRO 45 HG2 PRO 45 12.107 9.404 1.539 285 HG3 PRO 45 HG1 PRO 45 11.539 7.726 1.455 286 HD2 PRO 45 HD2 PRO 45 10.155 10.147 2.516 287 HD3 PRO 45 HD1 PRO 45 9.483 8.746 1.658 288 H ALA 46 HN ALA 46 11.754 6.362 6.252 289 HA ALA 46 HA ALA 46 11.185 8.246 8.325 290 HB1 ALA 46 HB1 ALA 46 12.818 6.150 9.319 291 HB2 ALA 46 HB2 ALA 46 11.703 5.458 8.141 292 HB3 ALA 46 HB3 ALA 46 11.080 6.375 9.513 293 HA PRO 47 HA PRO 47 15.953 8.476 8.884 294 HB2 PRO 47 HB2 PRO 47 17.553 7.206 7.109 295 HB3 PRO 47 HB1 PRO 47 16.905 6.408 8.547 296 HG2 PRO 47 HG2 PRO 47 15.944 6.282 5.715 297 HG3 PRO 47 HG1 PRO 47 16.116 4.972 6.898 298 HD2 PRO 47 HD2 PRO 47 13.734 6.153 6.338 299 HD3 PRO 47 HD1 PRO 47 14.123 5.472 7.930 300 H PHE 48 HN PHE 48 17.801 9.599 7.736 301 HA PHE 48 HA PHE 48 16.702 11.227 5.550 302 HB2 PHE 48 HB2 PHE 48 17.602 12.162 7.852 303 HB3 PHE 48 HB1 PHE 48 19.164 12.011 7.054 304 HD1 PHE 48 HD1 PHE 48 15.755 13.390 6.440 305 HD2 PHE 48 HD2 PHE 48 19.947 13.791 5.827 306 HE1 PHE 48 HE1 PHE 48 15.380 15.546 5.317 307 HE2 PHE 48 HE2 PHE 48 19.580 15.948 4.703 308 HZ PHE 48 HZ PHE 48 17.295 16.829 4.446 309 H ARG 49 HN ARG 49 18.572 12.206 4.152 310 HA ARG 49 HA ARG 49 19.781 10.014 2.784 311 HB2 ARG 49 HB2 ARG 49 19.817 12.995 2.439 312 HB3 ARG 49 HB1 ARG 49 20.913 11.983 1.508 313 HG2 ARG 49 HG2 ARG 49 17.925 11.635 1.542 314 HG3 ARG 49 HG1 ARG 49 18.803 12.575 0.334 315 HD2 ARG 49 HD2 ARG 49 19.210 9.643 0.912 316 HD3 ARG 49 HD1 ARG 49 18.300 10.301 -0.447 317 HE ARG 49 HE ARG 49 21.156 10.113 -0.199 318 HH11 ARG 49 HH11 ARG 49 18.528 11.810 -1.745 319 HH12 ARG 49 HH12 ARG 49 19.483 12.313 -3.099 320 HH21 ARG 49 HH21 ARG 49 22.414 10.772 -1.980 321 HH22 ARG 49 HH22 ARG 49 21.689 11.723 -3.234 322 H LEU 50 HN LEU 50 22.023 9.656 2.425 323 HA LEU 50 HA LEU 50 23.671 10.454 4.718 324 HB2 LEU 50 HB2 LEU 50 23.301 8.014 4.152 325 HB3 LEU 50 HB1 LEU 50 24.262 8.287 2.710 326 HG LEU 50 HG LEU 50 26.056 9.162 4.401 327 HD11 LEU 50 HD11 LEU 50 25.734 7.473 6.451 328 HD12 LEU 50 HD12 LEU 50 24.044 7.865 6.129 329 HD13 LEU 50 HD13 LEU 50 25.194 9.153 6.490 330 HD21 LEU 50 HD21 LEU 50 26.592 7.308 3.090 331 HD22 LEU 50 HD22 LEU 50 25.329 6.312 3.816 332 HD23 LEU 50 HD23 LEU 50 26.772 6.723 4.744 333 H LEU 51 HN LEU 51 25.424 11.702 4.492 334 HA LEU 51 HA LEU 51 26.897 11.917 2.056 335 HB2 LEU 51 HB2 LEU 51 26.446 14.279 1.608 336 HB3 LEU 51 HB1 LEU 51 25.006 13.298 1.418 337 HG LEU 51 HG LEU 51 25.416 14.593 4.059 338 HD11 LEU 51 HD11 LEU 51 25.074 16.729 3.426 339 HD12 LEU 51 HD12 LEU 51 24.094 16.276 2.031 340 HD13 LEU 51 HD13 LEU 51 25.853 16.184 1.941 341 HD21 LEU 51 HD21 LEU 51 23.099 14.554 4.161 342 HD22 LEU 51 HD22 LEU 51 23.477 13.078 3.273 343 HD23 LEU 51 HD23 LEU 51 22.921 14.511 2.406 344 H TRP 52 HN TRP 52 28.627 13.624 2.240 345 HA TRP 52 HA TRP 52 29.875 13.392 4.796 346 HB2 TRP 52 HB2 TRP 52 30.650 14.146 2.132 347 HB3 TRP 52 HB1 TRP 52 31.234 15.352 3.275 348 HD1 TRP 52 HD1 TRP 52 33.382 14.766 4.579 349 HE1 TRP 52 HE1 TRP 52 34.848 12.664 4.822 350 HE3 TRP 52 HE3 TRP 52 30.388 11.401 2.159 351 HZ2 TRP 52 HZ2 TRP 52 34.749 9.941 4.085 352 HZ3 TRP 52 HZ3 TRP 52 31.147 9.068 1.971 353 HH2 TRP 52 HH2 TRP 52 33.284 8.355 2.914 354 HA PRO 53 HA PRO 53 29.162 18.304 4.728 355 HB2 PRO 53 HB2 PRO 53 26.559 18.150 3.277 356 HB3 PRO 53 HB1 PRO 53 27.790 19.417 3.247 357 HG2 PRO 53 HG2 PRO 53 27.550 17.719 1.214 358 HG3 PRO 53 HG1 PRO 53 29.147 18.250 1.770 359 HD2 PRO 53 HD2 PRO 53 27.760 15.643 2.192 360 HD3 PRO 53 HD1 PRO 53 29.488 15.982 1.965 Start of MODEL 5 1 H1 GLU 1 HT1 GLU 1 -16.422 -4.199 13.316 2 H2 GLU 1 HT2 GLU 1 -17.192 -3.456 14.659 3 H3 GLU 1 HT3 GLU 1 -17.413 -5.132 14.358 4 HA GLU 1 HA GLU 1 -14.781 -3.952 14.882 5 HB2 GLU 1 HB2 GLU 1 -16.945 -4.844 16.770 6 HB3 GLU 1 HB1 GLU 1 -15.252 -4.949 17.232 7 HG2 GLU 1 HG2 GLU 1 -14.980 -2.658 17.267 8 HG3 GLU 1 HG1 GLU 1 -16.361 -2.375 16.207 9 H GLN 2 HN GLN 2 -15.472 -5.922 12.961 10 HA GLN 2 HA GLN 2 -14.096 -8.232 14.133 11 HB2 GLN 2 HB2 GLN 2 -16.611 -8.329 12.463 12 HB3 GLN 2 HB1 GLN 2 -15.589 -9.729 12.763 13 HG2 GLN 2 HG2 GLN 2 -16.029 -8.766 15.286 14 HG3 GLN 2 HG1 GLN 2 -17.560 -8.442 14.476 15 HE21 GLN 2 HE21 GLN 2 -15.203 -11.075 14.191 16 HE22 GLN 2 HE22 GLN 2 -16.325 -12.346 14.525 17 H ALA 3 HN ALA 3 -13.641 -9.841 12.154 18 HA ALA 3 HA ALA 3 -12.980 -8.437 9.708 19 HB1 ALA 3 HB1 ALA 3 -10.632 -9.802 10.854 20 HB2 ALA 3 HB2 ALA 3 -11.098 -8.286 11.626 21 HB3 ALA 3 HB3 ALA 3 -10.735 -8.322 9.900 22 HA PRO 4 HA PRO 4 -14.391 -12.793 9.024 23 HB2 PRO 4 HB2 PRO 4 -14.731 -11.528 6.347 24 HB3 PRO 4 HB1 PRO 4 -15.828 -12.589 7.239 25 HG2 PRO 4 HG2 PRO 4 -16.302 -9.975 7.080 26 HG3 PRO 4 HG1 PRO 4 -16.614 -10.867 8.581 27 HD2 PRO 4 HD2 PRO 4 -14.367 -9.023 7.901 28 HD3 PRO 4 HD1 PRO 4 -15.207 -9.256 9.447 29 H GLY 5 HN GLY 5 -12.763 -10.958 6.421 30 HA2 GLY 5 HA2 GLY 5 -10.267 -11.927 6.420 31 HA3 GLY 5 HA1 GLY 5 -11.161 -13.293 5.769 32 H THR 6 HN THR 6 -13.028 -12.033 4.185 33 HA THR 6 HA THR 6 -13.330 -11.165 2.104 34 HB THR 6 HB THR 6 -10.895 -9.454 2.351 35 HG1 THR 6 HG1 THR 6 -13.191 -9.297 3.984 36 HG21 THR 6 HG21 THR 6 -13.426 -8.155 1.835 37 HG22 THR 6 HG22 THR 6 -13.080 -9.435 0.672 38 HG23 THR 6 HG23 THR 6 -11.924 -8.124 0.911 39 H ALA 7 HN ALA 7 -12.933 -12.324 0.348 40 HA ALA 7 HA ALA 7 -10.197 -13.283 -0.122 41 HB1 ALA 7 HB1 ALA 7 -12.564 -14.675 -0.065 42 HB2 ALA 7 HB2 ALA 7 -11.048 -15.236 -0.769 43 HB3 ALA 7 HB3 ALA 7 -12.262 -14.467 -1.790 44 HA PRO 8 HA PRO 8 -11.439 -11.586 -4.412 45 HB2 PRO 8 HB2 PRO 8 -14.037 -10.327 -4.297 46 HB3 PRO 8 HB1 PRO 8 -13.537 -11.733 -5.239 47 HG2 PRO 8 HG2 PRO 8 -15.299 -11.848 -3.147 48 HG3 PRO 8 HG1 PRO 8 -14.293 -13.210 -3.670 49 HD2 PRO 8 HD2 PRO 8 -13.878 -11.307 -1.394 50 HD3 PRO 8 HD1 PRO 8 -13.616 -13.062 -1.458 51 H CYS 9 HN CYS 9 -10.324 -10.171 -2.237 52 HA CYS 9 HA CYS 9 -9.597 -8.103 -1.623 53 HB2 CYS 9 HB2 CYS 9 -9.295 -8.204 -4.243 54 HB3 CYS 9 HB1 CYS 9 -10.545 -6.965 -4.221 55 H SER 10 HN SER 10 -10.256 -5.733 -1.395 56 HA SER 10 HA SER 10 -13.155 -5.363 -1.337 57 HB2 SER 10 HB2 SER 10 -12.524 -6.236 0.891 58 HB3 SER 10 HB1 SER 10 -11.385 -4.903 1.078 59 HG SER 10 HG SER 10 -14.202 -4.838 1.014 60 H ARG 11 HN ARG 11 -13.302 -2.962 -0.058 61 HA ARG 11 HA ARG 11 -12.334 -1.176 -2.056 62 HB2 ARG 11 HB2 ARG 11 -13.959 -0.943 0.423 63 HB3 ARG 11 HB1 ARG 11 -13.177 0.518 -0.164 64 HG2 ARG 11 HG2 ARG 11 -14.287 -0.438 -2.449 65 HG3 ARG 11 HG1 ARG 11 -15.462 -0.965 -1.242 66 HD2 ARG 11 HD2 ARG 11 -14.531 1.791 -0.894 67 HD3 ARG 11 HD1 ARG 11 -15.393 1.505 -2.405 68 HE ARG 11 HE ARG 11 -17.334 1.178 -1.215 69 HH11 ARG 11 HH11 ARG 11 -14.624 1.267 0.985 70 HH12 ARG 11 HH12 ARG 11 -15.617 1.343 2.401 71 HH21 ARG 11 HH21 ARG 11 -18.639 1.277 0.647 72 HH22 ARG 11 HH22 ARG 11 -17.895 1.346 2.209 73 H GLY 12 HN GLY 12 -10.879 0.576 -1.804 74 HA2 GLY 12 HA2 GLY 12 -8.928 1.570 -1.117 75 HA3 GLY 12 HA1 GLY 12 -9.361 1.074 0.512 76 H SER 13 HN SER 13 -7.527 0.249 1.319 77 HA SER 13 HA SER 13 -5.638 -1.009 1.540 78 HB2 SER 13 HB2 SER 13 -6.033 -3.297 1.443 79 HB3 SER 13 HB1 SER 13 -7.671 -2.651 1.520 80 HG SER 13 HG SER 13 -7.578 -4.157 -0.128 81 H SER 14 HN SER 14 -4.499 -3.006 -0.042 82 HA SER 14 HA SER 14 -4.137 -1.974 -2.703 83 HB2 SER 14 HB2 SER 14 -2.008 -1.739 -0.593 84 HB3 SER 14 HB1 SER 14 -1.580 -1.882 -2.297 85 HG SER 14 HG SER 14 -2.833 -0.015 -2.692 86 H TRP 15 HN TRP 15 -3.648 -3.554 -4.099 87 HA TRP 15 HA TRP 15 -3.703 -6.241 -3.340 88 HB2 TRP 15 HB2 TRP 15 -4.337 -5.791 -5.556 89 HB3 TRP 15 HB1 TRP 15 -2.902 -4.823 -5.869 90 HD1 TRP 15 HD1 TRP 15 -0.955 -6.005 -7.066 91 HE1 TRP 15 HE1 TRP 15 -0.427 -8.433 -7.734 92 HE3 TRP 15 HE3 TRP 15 -4.770 -8.376 -4.621 93 HZ2 TRP 15 HZ2 TRP 15 -1.487 -11.008 -7.282 94 HZ3 TRP 15 HZ3 TRP 15 -4.944 -10.821 -4.794 95 HH2 TRP 15 HH2 TRP 15 -3.335 -12.110 -6.100 96 H SER 16 HN SER 16 -2.003 -7.872 -3.663 97 HA SER 16 HA SER 16 0.710 -6.892 -3.337 98 HB2 SER 16 HB2 SER 16 0.024 -9.164 -1.583 99 HB3 SER 16 HB1 SER 16 1.065 -7.774 -1.273 100 HG SER 16 HG SER 16 -1.050 -7.968 -0.101 101 H ALA 17 HN ALA 17 2.171 -8.048 -4.449 102 HA ALA 17 HA ALA 17 1.218 -10.431 -5.849 103 HB1 ALA 17 HB1 ALA 17 2.114 -8.882 -7.360 104 HB2 ALA 17 HB2 ALA 17 3.381 -10.092 -7.162 105 HB3 ALA 17 HB3 ALA 17 3.503 -8.544 -6.326 106 H ASP 18 HN ASP 18 3.310 -9.509 -3.287 107 HA ASP 18 HA ASP 18 5.294 -11.420 -3.314 108 HB2 ASP 18 HB2 ASP 18 4.638 -9.484 -1.592 109 HB3 ASP 18 HB1 ASP 18 3.999 -10.858 -0.694 110 H LEU 19 HN LEU 19 1.911 -11.779 -2.525 111 HA LEU 19 HA LEU 19 2.204 -14.662 -2.588 112 HB2 LEU 19 HB2 LEU 19 0.738 -14.766 -0.448 113 HB3 LEU 19 HB1 LEU 19 2.475 -14.576 -0.303 114 HG LEU 19 HG LEU 19 1.234 -11.984 -0.427 115 HD11 LEU 19 HD11 LEU 19 -0.048 -12.054 1.636 116 HD12 LEU 19 HD12 LEU 19 0.204 -13.795 1.751 117 HD13 LEU 19 HD13 LEU 19 -0.753 -13.129 0.428 118 HD21 LEU 19 HD21 LEU 19 3.431 -12.379 0.489 119 HD22 LEU 19 HD22 LEU 19 2.762 -13.454 1.717 120 HD23 LEU 19 HD23 LEU 19 2.378 -11.734 1.748 121 H ASP 20 HN ASP 20 0.854 -12.405 -4.059 122 HA ASP 20 HA ASP 20 -1.166 -11.870 -4.991 123 HB2 ASP 20 HB2 ASP 20 -0.670 -14.708 -5.228 124 HB3 ASP 20 HB1 ASP 20 -2.402 -14.385 -5.205 125 H LYS 21 HN LYS 21 -1.945 -10.775 -3.099 126 HA LYS 21 HA LYS 21 -4.531 -11.548 -2.347 127 HB2 LYS 21 HB2 LYS 21 -2.373 -12.580 -0.665 128 HB3 LYS 21 HB1 LYS 21 -3.557 -11.644 0.237 129 HG2 LYS 21 HG2 LYS 21 -5.096 -13.247 0.092 130 HG3 LYS 21 HG1 LYS 21 -4.774 -13.526 -1.621 131 HD2 LYS 21 HD2 LYS 21 -2.915 -14.948 -1.105 132 HD3 LYS 21 HD1 LYS 21 -3.014 -14.539 0.608 133 HE2 LYS 21 HE2 LYS 21 -4.648 -16.025 0.985 134 HE3 LYS 21 HE1 LYS 21 -5.506 -15.595 -0.494 135 HZ1 LYS 21 HZ1 LYS 21 -4.300 -17.930 -0.129 136 HZ2 LYS 21 HZ2 LYS 21 -3.029 -17.072 -0.843 137 HZ3 LYS 21 HZ3 LYS 21 -4.507 -17.225 -1.653 138 H CYS 22 HN CYS 22 -5.558 -9.712 -1.934 139 HA CYS 22 HA CYS 22 -4.267 -7.238 -1.762 140 HB2 CYS 22 HB2 CYS 22 -7.086 -8.059 -1.061 141 HB3 CYS 22 HB1 CYS 22 -6.540 -6.386 -1.038 142 H MET 23 HN MET 23 -4.234 -5.702 -0.019 143 HA MET 23 HA MET 23 -4.698 -6.557 2.666 144 HB2 MET 23 HB2 MET 23 -2.013 -6.761 1.492 145 HB3 MET 23 HB1 MET 23 -2.068 -5.866 3.006 146 HG2 MET 23 HG2 MET 23 -2.528 -7.695 4.229 147 HG3 MET 23 HG1 MET 23 -3.540 -8.412 2.977 148 HE1 MET 23 HE1 MET 23 -0.003 -10.244 4.331 149 HE2 MET 23 HE2 MET 23 -1.213 -9.208 5.090 150 HE3 MET 23 HE3 MET 23 0.280 -8.507 4.466 151 H ASP 24 HN ASP 24 -4.905 -4.854 4.046 152 HA ASP 24 HA ASP 24 -5.295 -2.293 2.987 153 HB2 ASP 24 HB2 ASP 24 -4.878 -3.161 5.855 154 HB3 ASP 24 HB1 ASP 24 -5.434 -1.562 5.370 155 H CYS 25 HN CYS 25 -4.190 -0.289 3.704 156 HA CYS 25 HA CYS 25 -1.356 -0.532 3.233 157 HB2 CYS 25 HB2 CYS 25 -2.814 1.268 2.238 158 HB3 CYS 25 HB1 CYS 25 -2.924 1.977 3.844 159 H ALA 26 HN ALA 26 -3.469 0.084 5.934 160 HA ALA 26 HA ALA 26 -1.488 1.128 7.693 161 HB1 ALA 26 HB1 ALA 26 -3.864 1.543 8.048 162 HB2 ALA 26 HB2 ALA 26 -3.144 0.757 9.453 163 HB3 ALA 26 HB3 ALA 26 -4.132 -0.177 8.331 164 H SER 27 HN SER 27 0.295 -0.183 7.796 165 HA SER 27 HA SER 27 0.238 -2.339 9.606 166 HB2 SER 27 HB2 SER 27 -0.720 -3.624 7.792 167 HB3 SER 27 HB1 SER 27 0.542 -3.080 6.688 168 HG SER 27 HG SER 27 1.092 -4.534 9.054 169 H CYS 28 HN CYS 28 1.972 -0.977 6.830 170 HA CYS 28 HA CYS 28 4.510 -1.503 8.129 171 HB2 CYS 28 HB2 CYS 28 5.488 -0.671 5.982 172 HB3 CYS 28 HB1 CYS 28 4.447 -2.078 5.800 173 H ARG 29 HN ARG 29 2.950 0.358 9.470 174 HA ARG 29 HA ARG 29 3.582 3.033 8.730 175 HB2 ARG 29 HB2 ARG 29 1.671 2.178 10.241 176 HB3 ARG 29 HB1 ARG 29 2.876 2.168 11.522 177 HG2 ARG 29 HG2 ARG 29 3.163 4.499 11.415 178 HG3 ARG 29 HG1 ARG 29 2.317 4.611 9.870 179 HD2 ARG 29 HD2 ARG 29 0.247 4.423 10.833 180 HD3 ARG 29 HD1 ARG 29 0.851 3.500 12.208 181 HE ARG 29 HE ARG 29 1.778 6.218 12.154 182 HH11 ARG 29 HH11 ARG 29 -0.815 4.105 13.149 183 HH12 ARG 29 HH12 ARG 29 -1.367 5.166 14.400 184 HH21 ARG 29 HH21 ARG 29 1.053 7.615 13.800 185 HH22 ARG 29 HH22 ARG 29 -0.308 7.160 14.770 186 H ALA 30 HN ALA 30 5.265 0.564 10.453 187 HA ALA 30 HA ALA 30 7.154 2.490 11.591 188 HB1 ALA 30 HB1 ALA 30 6.103 0.371 12.780 189 HB2 ALA 30 HB2 ALA 30 7.745 0.911 13.125 190 HB3 ALA 30 HB3 ALA 30 7.475 -0.432 12.015 191 H ARG 31 HN ARG 31 7.196 -0.486 9.623 192 HA ARG 31 HA ARG 31 9.535 0.573 8.214 193 HB2 ARG 31 HB2 ARG 31 9.332 -2.167 9.464 194 HB3 ARG 31 HB1 ARG 31 10.541 -1.737 8.262 195 HG2 ARG 31 HG2 ARG 31 11.765 -1.337 10.116 196 HG3 ARG 31 HG1 ARG 31 10.976 0.237 9.996 197 HD2 ARG 31 HD2 ARG 31 9.544 -0.198 11.744 198 HD3 ARG 31 HD1 ARG 31 9.634 -1.944 11.523 199 HE ARG 31 HE ARG 31 11.362 -0.308 13.130 200 HH11 ARG 31 HH11 ARG 31 11.104 -3.305 11.361 201 HH12 ARG 31 HH12 ARG 31 12.333 -4.102 12.286 202 HH21 ARG 31 HH21 ARG 31 12.981 -1.353 14.345 203 HH22 ARG 31 HH22 ARG 31 13.401 -2.993 13.977 204 HA PRO 32 HA PRO 32 7.059 -0.884 4.798 205 HB2 PRO 32 HB2 PRO 32 8.686 -0.156 2.795 206 HB3 PRO 32 HB1 PRO 32 7.816 1.042 3.761 207 HG2 PRO 32 HG2 PRO 32 10.670 0.163 3.956 208 HG3 PRO 32 HG1 PRO 32 9.994 1.799 4.053 209 HD2 PRO 32 HD2 PRO 32 10.700 0.298 6.240 210 HD3 PRO 32 HD1 PRO 32 9.472 1.578 6.270 211 H HIS 33 HN HIS 33 6.908 -3.038 4.592 212 HA HIS 33 HA HIS 33 8.957 -4.443 3.118 213 HB2 HIS 33 HB2 HIS 33 9.024 -6.308 4.843 214 HB3 HIS 33 HB1 HIS 33 9.885 -4.831 5.266 215 HD1 HIS 33 HD1 HIS 33 6.247 -4.569 5.657 216 HD2 HIS 33 HD2 HIS 33 9.485 -5.738 7.985 217 HE1 HIS 33 HE1 HIS 33 5.403 -4.581 8.025 218 HE2 HIS 33 HE2 HIS 33 7.351 -5.388 9.403 219 H SER 34 HN SER 34 6.710 -4.003 1.979 220 HA SER 34 HA SER 34 5.487 -6.558 1.709 221 HB2 SER 34 HB2 SER 34 4.121 -4.446 3.278 222 HB3 SER 34 HB1 SER 34 3.133 -5.307 2.097 223 HG SER 34 HG SER 34 4.077 -7.269 3.125 224 H ASP 35 HN ASP 35 4.453 -6.792 -0.232 225 HA ASP 35 HA ASP 35 5.080 -5.004 -2.291 226 HB2 ASP 35 HB2 ASP 35 3.443 -7.459 -2.028 227 HB3 ASP 35 HB1 ASP 35 3.073 -6.424 -3.405 228 H PHE 36 HN PHE 36 2.049 -5.517 -0.520 229 HA PHE 36 HA PHE 36 0.475 -3.734 -2.016 230 HB2 PHE 36 HB2 PHE 36 -0.980 -3.679 0.046 231 HB3 PHE 36 HB1 PHE 36 -0.633 -5.285 -0.584 232 HD1 PHE 36 HD1 PHE 36 0.250 -2.862 2.060 233 HD2 PHE 36 HD2 PHE 36 0.468 -6.898 0.730 234 HE1 PHE 36 HE1 PHE 36 1.077 -3.543 4.275 235 HE2 PHE 36 HE2 PHE 36 1.295 -7.587 2.942 236 HZ PHE 36 HZ PHE 36 1.600 -5.909 4.718 237 H CYS 37 HN CYS 37 2.796 -3.210 0.519 238 HA CYS 37 HA CYS 37 1.955 -0.536 1.122 239 HB2 CYS 37 HB2 CYS 37 4.317 -2.233 1.848 240 HB3 CYS 37 HB1 CYS 37 4.361 -0.501 2.159 241 H LEU 38 HN LEU 38 4.229 -2.036 -1.071 242 HA LEU 38 HA LEU 38 5.687 0.277 -1.772 243 HB2 LEU 38 HB2 LEU 38 6.270 -2.151 -2.251 244 HB3 LEU 38 HB1 LEU 38 5.135 -2.064 -3.584 245 HG LEU 38 HG LEU 38 7.099 0.101 -3.621 246 HD11 LEU 38 HD11 LEU 38 8.823 -1.193 -2.941 247 HD12 LEU 38 HD12 LEU 38 8.755 -1.750 -4.612 248 HD13 LEU 38 HD13 LEU 38 7.994 -2.699 -3.335 249 HD21 LEU 38 HD21 LEU 38 6.910 -1.863 -5.806 250 HD22 LEU 38 HD22 LEU 38 6.840 -0.101 -5.850 251 HD23 LEU 38 HD23 LEU 38 5.412 -1.030 -5.395 252 H GLY 39 HN GLY 39 2.619 -1.020 -2.819 253 HA2 GLY 39 HA2 GLY 39 2.411 0.807 -5.063 254 HA3 GLY 39 HA1 GLY 39 1.191 -0.342 -4.534 255 H CYS 40 HN CYS 40 1.133 0.529 -1.792 256 HA CYS 40 HA CYS 40 -0.822 2.538 -1.969 257 HB2 CYS 40 HB2 CYS 40 -0.757 0.966 -0.106 258 HB3 CYS 40 HB1 CYS 40 0.791 1.618 0.420 259 H ALA 41 HN ALA 41 2.630 2.684 -1.646 260 HA ALA 41 HA ALA 41 2.954 5.228 -0.547 261 HB1 ALA 41 HB1 ALA 41 5.142 4.905 -0.935 262 HB2 ALA 41 HB2 ALA 41 4.888 4.506 -2.633 263 HB3 ALA 41 HB3 ALA 41 4.640 3.278 -1.393 264 H ALA 42 HN ALA 42 3.167 4.369 -4.008 265 HA ALA 42 HA ALA 42 1.880 6.919 -4.666 266 HB1 ALA 42 HB1 ALA 42 4.645 6.126 -5.337 267 HB2 ALA 42 HB2 ALA 42 3.944 7.728 -5.110 268 HB3 ALA 42 HB3 ALA 42 3.704 6.870 -6.631 269 H ALA 43 HN ALA 43 1.834 6.911 -7.308 270 HA ALA 43 HA ALA 43 0.628 4.321 -8.035 271 HB1 ALA 43 HB1 ALA 43 -0.180 6.996 -9.149 272 HB2 ALA 43 HB2 ALA 43 -0.956 6.252 -7.751 273 HB3 ALA 43 HB3 ALA 43 -1.014 5.451 -9.321 274 HA PRO 44 HA PRO 44 4.386 4.458 -10.694 275 HB2 PRO 44 HB2 PRO 44 3.244 2.093 -11.899 276 HB3 PRO 44 HB1 PRO 44 4.694 2.237 -10.909 277 HG2 PRO 44 HG2 PRO 44 1.999 1.381 -10.143 278 HG3 PRO 44 HG1 PRO 44 3.535 1.144 -9.297 279 HD2 PRO 44 HD2 PRO 44 1.594 2.820 -8.408 280 HD3 PRO 44 HD1 PRO 44 3.320 3.098 -8.105 281 HA PRO 45 HA PRO 45 1.356 4.028 -14.658 282 HB2 PRO 45 HB2 PRO 45 -0.998 5.004 -13.091 283 HB3 PRO 45 HB1 PRO 45 -0.952 3.947 -14.507 284 HG2 PRO 45 HG2 PRO 45 -1.322 2.951 -12.057 285 HG3 PRO 45 HG1 PRO 45 -0.359 2.087 -13.270 286 HD2 PRO 45 HD2 PRO 45 0.524 3.542 -10.844 287 HD3 PRO 45 HD1 PRO 45 1.292 2.193 -11.700 288 H ALA 46 HN ALA 46 2.099 5.753 -15.720 289 HA ALA 46 HA ALA 46 2.316 8.339 -14.537 290 HB1 ALA 46 HB1 ALA 46 2.579 8.481 -17.375 291 HB2 ALA 46 HB2 ALA 46 3.377 7.018 -16.797 292 HB3 ALA 46 HB3 ALA 46 3.832 8.589 -16.138 293 HA PRO 47 HA PRO 47 -1.152 9.633 -17.617 294 HB2 PRO 47 HB2 PRO 47 -2.424 7.697 -19.029 295 HB3 PRO 47 HB1 PRO 47 -0.961 8.501 -19.608 296 HG2 PRO 47 HG2 PRO 47 -1.258 5.837 -18.276 297 HG3 PRO 47 HG1 PRO 47 -0.256 6.286 -19.669 298 HD2 PRO 47 HD2 PRO 47 0.748 6.028 -17.165 299 HD3 PRO 47 HD1 PRO 47 1.404 7.180 -18.345 300 H PHE 48 HN PHE 48 -3.168 10.066 -16.889 301 HA PHE 48 HA PHE 48 -4.269 8.280 -14.856 302 HB2 PHE 48 HB2 PHE 48 -3.920 10.764 -14.455 303 HB3 PHE 48 HB1 PHE 48 -5.242 11.045 -15.584 304 HD1 PHE 48 HD2 PHE 48 -4.425 9.230 -12.441 305 HD2 PHE 48 HD1 PHE 48 -7.424 11.097 -14.816 306 HE1 PHE 48 HE2 PHE 48 -6.042 8.957 -10.607 307 HE2 PHE 48 HE1 PHE 48 -9.045 10.829 -12.985 308 HZ PHE 48 HZ PHE 48 -8.356 9.758 -10.877 309 H ARG 49 HN ARG 49 -5.011 9.622 -18.001 310 HA ARG 49 HA ARG 49 -7.638 8.321 -17.980 311 HB2 ARG 49 HB2 ARG 49 -7.022 10.790 -18.815 312 HB3 ARG 49 HB1 ARG 49 -6.741 9.921 -20.318 313 HG2 ARG 49 HG2 ARG 49 -9.215 9.044 -19.219 314 HG3 ARG 49 HG1 ARG 49 -9.192 10.808 -19.226 315 HD2 ARG 49 HD2 ARG 49 -9.861 10.593 -21.357 316 HD3 ARG 49 HD1 ARG 49 -8.162 10.251 -21.678 317 HE ARG 49 HE ARG 49 -9.306 7.833 -21.021 318 HH11 ARG 49 HH11 ARG 49 -9.781 10.271 -23.473 319 HH12 ARG 49 HH12 ARG 49 -10.350 9.145 -24.659 320 HH21 ARG 49 HH21 ARG 49 -10.056 6.352 -22.579 321 HH22 ARG 49 HH22 ARG 49 -10.506 6.920 -24.153 322 H LEU 50 HN LEU 50 -4.462 7.835 -19.089 323 HA LEU 50 HA LEU 50 -3.504 6.199 -20.343 324 HB2 LEU 50 HB2 LEU 50 -6.058 5.097 -19.536 325 HB3 LEU 50 HB1 LEU 50 -5.584 4.492 -21.113 326 HG LEU 50 HG LEU 50 -3.517 4.426 -18.985 327 HD11 LEU 50 HD11 LEU 50 -4.658 2.050 -18.519 328 HD12 LEU 50 HD12 LEU 50 -6.105 3.012 -18.821 329 HD13 LEU 50 HD13 LEU 50 -4.982 3.484 -17.545 330 HD21 LEU 50 HD21 LEU 50 -2.935 3.619 -21.155 331 HD22 LEU 50 HD22 LEU 50 -4.378 2.607 -21.227 332 HD23 LEU 50 HD23 LEU 50 -3.089 2.225 -20.087 333 H LEU 51 HN LEU 51 -3.162 7.774 -21.989 334 HA LEU 51 HA LEU 51 -5.031 7.670 -24.249 335 HB2 LEU 51 HB2 LEU 51 -2.712 9.552 -23.825 336 HB3 LEU 51 HB1 LEU 51 -3.951 9.674 -25.059 337 HG LEU 51 HG LEU 51 -4.763 9.738 -22.184 338 HD11 LEU 51 HD11 LEU 51 -4.053 11.839 -21.778 339 HD12 LEU 51 HD12 LEU 51 -4.197 12.332 -23.465 340 HD13 LEU 51 HD13 LEU 51 -2.796 11.403 -22.933 341 HD21 LEU 51 HD21 LEU 51 -5.861 10.513 -24.819 342 HD22 LEU 51 HD22 LEU 51 -6.275 11.540 -23.446 343 HD23 LEU 51 HD23 LEU 51 -6.666 9.821 -23.410 344 H TRP 52 HN TRP 52 -4.103 7.582 -26.435 345 HA TRP 52 HA TRP 52 -1.785 5.772 -26.496 346 HB2 TRP 52 HB2 TRP 52 -4.185 5.190 -27.447 347 HB3 TRP 52 HB1 TRP 52 -3.605 6.096 -28.841 348 HD1 TRP 52 HD1 TRP 52 -2.873 4.402 -30.609 349 HE1 TRP 52 HE1 TRP 52 -1.483 2.235 -30.628 350 HE3 TRP 52 HE3 TRP 52 -2.029 3.935 -25.588 351 HZ2 TRP 52 HZ2 TRP 52 -0.199 0.551 -28.761 352 HZ3 TRP 52 HZ3 TRP 52 -0.711 2.018 -24.787 353 HH2 TRP 52 HH2 TRP 52 0.184 0.362 -26.341 354 HA PRO 53 HA PRO 53 -0.041 9.594 -28.330 355 HB2 PRO 53 HB2 PRO 53 2.534 8.997 -27.706 356 HB3 PRO 53 HB1 PRO 53 1.418 9.754 -26.564 357 HG2 PRO 53 HG2 PRO 53 2.225 6.880 -26.802 358 HG3 PRO 53 HG1 PRO 53 2.038 7.872 -25.344 359 HD2 PRO 53 HD2 PRO 53 0.144 6.121 -26.160 360 HD3 PRO 53 HD1 PRO 53 -0.257 7.636 -25.324 Start of MODEL 6 1 H1 GLU 1 HT1 GLU 1 -21.742 -13.466 -11.537 2 H2 GLU 1 HT2 GLU 1 -20.609 -12.195 -11.321 3 H3 GLU 1 HT3 GLU 1 -22.264 -11.946 -10.941 4 HA GLU 1 HA GLU 1 -22.026 -13.767 -9.291 5 HB2 GLU 1 HB2 GLU 1 -19.096 -13.117 -9.629 6 HB3 GLU 1 HB1 GLU 1 -19.810 -14.348 -8.597 7 HG2 GLU 1 HG2 GLU 1 -19.695 -14.340 -11.601 8 HG3 GLU 1 HG1 GLU 1 -18.823 -15.405 -10.499 9 H GLN 2 HN GLN 2 -23.160 -12.136 -8.238 10 HA GLN 2 HA GLN 2 -21.538 -9.963 -7.091 11 HB2 GLN 2 HB2 GLN 2 -23.785 -9.678 -8.544 12 HB3 GLN 2 HB1 GLN 2 -24.496 -9.834 -6.944 13 HG2 GLN 2 HG2 GLN 2 -24.193 -7.630 -6.816 14 HG3 GLN 2 HG1 GLN 2 -22.511 -8.037 -6.479 15 HE21 GLN 2 HE21 GLN 2 -22.182 -5.850 -7.346 16 HE22 GLN 2 HE22 GLN 2 -22.009 -5.659 -9.054 17 H ALA 3 HN ALA 3 -23.699 -12.610 -6.379 18 HA ALA 3 HA ALA 3 -24.277 -12.059 -3.701 19 HB1 ALA 3 HB1 ALA 3 -25.556 -13.812 -4.246 20 HB2 ALA 3 HB2 ALA 3 -24.168 -14.793 -3.773 21 HB3 ALA 3 HB3 ALA 3 -24.419 -14.380 -5.469 22 HA PRO 4 HA PRO 4 -20.337 -14.906 -2.714 23 HB2 PRO 4 HB2 PRO 4 -18.762 -14.004 -5.080 24 HB3 PRO 4 HB1 PRO 4 -18.762 -15.568 -4.259 25 HG2 PRO 4 HG2 PRO 4 -19.996 -15.268 -6.597 26 HG3 PRO 4 HG1 PRO 4 -20.700 -16.276 -5.319 27 HD2 PRO 4 HD2 PRO 4 -21.476 -13.541 -6.225 28 HD3 PRO 4 HD1 PRO 4 -22.496 -14.869 -5.637 29 H GLY 5 HN GLY 5 -19.688 -13.681 -1.051 30 HA2 GLY 5 HA2 GLY 5 -18.505 -11.040 -1.641 31 HA3 GLY 5 HA1 GLY 5 -19.300 -11.461 -0.131 32 H THR 6 HN THR 6 -16.384 -10.856 -1.431 33 HA THR 6 HA THR 6 -15.030 -12.328 0.696 34 HB THR 6 HB THR 6 -13.202 -12.973 -0.889 35 HG1 THR 6 HG1 THR 6 -13.288 -12.224 -2.830 36 HG21 THR 6 HG21 THR 6 -15.732 -14.160 -1.932 37 HG22 THR 6 HG22 THR 6 -15.207 -14.474 -0.278 38 HG23 THR 6 HG23 THR 6 -14.172 -14.925 -1.632 39 H ALA 7 HN ALA 7 -12.717 -11.172 -1.406 40 HA ALA 7 HA ALA 7 -12.458 -8.714 0.164 41 HB1 ALA 7 HB1 ALA 7 -10.530 -9.990 0.476 42 HB2 ALA 7 HB2 ALA 7 -10.063 -8.807 -0.746 43 HB3 ALA 7 HB3 ALA 7 -10.455 -10.460 -1.223 44 HA PRO 8 HA PRO 8 -13.646 -6.979 -3.900 45 HB2 PRO 8 HB2 PRO 8 -14.699 -4.693 -2.913 46 HB3 PRO 8 HB1 PRO 8 -15.599 -6.214 -2.947 47 HG2 PRO 8 HG2 PRO 8 -14.128 -4.934 -0.675 48 HG3 PRO 8 HG1 PRO 8 -15.718 -5.719 -0.678 49 HD2 PRO 8 HD2 PRO 8 -13.463 -6.957 0.193 50 HD3 PRO 8 HD1 PRO 8 -14.815 -7.832 -0.555 51 H CYS 9 HN CYS 9 -11.099 -6.966 -3.709 52 HA CYS 9 HA CYS 9 -9.641 -4.802 -2.836 53 HB2 CYS 9 HB2 CYS 9 -9.222 -6.497 -5.303 54 HB3 CYS 9 HB1 CYS 9 -8.026 -5.371 -4.669 55 H SER 10 HN SER 10 -8.418 -3.306 -4.510 56 HA SER 10 HA SER 10 -8.517 -1.448 -5.815 57 HB2 SER 10 HB2 SER 10 -9.552 -3.404 -7.363 58 HB3 SER 10 HB1 SER 10 -10.938 -2.317 -7.290 59 HG SER 10 HG SER 10 -9.356 -0.632 -7.898 60 H ARG 11 HN ARG 11 -10.032 -1.595 -3.333 61 HA ARG 11 HA ARG 11 -11.890 0.608 -3.872 62 HB2 ARG 11 HB2 ARG 11 -12.839 -1.884 -3.348 63 HB3 ARG 11 HB1 ARG 11 -12.718 -1.234 -1.718 64 HG2 ARG 11 HG2 ARG 11 -14.408 0.227 -2.029 65 HG3 ARG 11 HG1 ARG 11 -13.990 0.519 -3.718 66 HD2 ARG 11 HD2 ARG 11 -15.420 -1.038 -4.450 67 HD3 ARG 11 HD1 ARG 11 -14.913 -2.200 -3.225 68 HE ARG 11 HE ARG 11 -17.214 -0.524 -3.144 69 HH11 ARG 11 HH11 ARG 11 -14.794 -2.035 -1.134 70 HH12 ARG 11 HH12 ARG 11 -15.811 -2.087 0.267 71 HH21 ARG 11 HH21 ARG 11 -18.552 -0.590 -1.303 72 HH22 ARG 11 HH22 ARG 11 -17.944 -1.268 0.171 73 H GLY 12 HN GLY 12 -9.143 0.439 -2.807 74 HA2 GLY 12 HA2 GLY 12 -8.618 2.316 -1.201 75 HA3 GLY 12 HA1 GLY 12 -9.632 1.433 -0.069 76 H SER 13 HN SER 13 -8.688 -1.186 -0.828 77 HA SER 13 HA SER 13 -6.180 -1.143 0.653 78 HB2 SER 13 HB2 SER 13 -6.516 -3.653 0.682 79 HB3 SER 13 HB1 SER 13 -7.773 -2.715 1.487 80 HG SER 13 HG SER 13 -7.871 -4.133 -0.926 81 H SER 14 HN SER 14 -4.249 -1.949 -0.094 82 HA SER 14 HA SER 14 -3.881 -1.894 -2.931 83 HB2 SER 14 HB2 SER 14 -1.449 -2.508 -2.142 84 HB3 SER 14 HB1 SER 14 -2.095 -0.894 -1.851 85 HG SER 14 HG SER 14 -2.344 -2.971 0.048 86 H TRP 15 HN TRP 15 -2.074 -3.654 -3.640 87 HA TRP 15 HA TRP 15 -3.209 -6.295 -2.991 88 HB2 TRP 15 HB2 TRP 15 -3.957 -5.917 -5.177 89 HB3 TRP 15 HB1 TRP 15 -2.484 -5.075 -5.641 90 HD1 TRP 15 HD1 TRP 15 -0.736 -6.452 -6.931 91 HE1 TRP 15 HE1 TRP 15 -0.439 -8.939 -7.518 92 HE3 TRP 15 HE3 TRP 15 -4.499 -8.419 -4.080 93 HZ2 TRP 15 HZ2 TRP 15 -1.639 -11.404 -6.860 94 HZ3 TRP 15 HZ3 TRP 15 -4.859 -10.851 -4.119 95 HH2 TRP 15 HH2 TRP 15 -3.457 -12.312 -5.482 96 H SER 16 HN SER 16 -1.697 -8.112 -3.340 97 HA SER 16 HA SER 16 1.110 -7.357 -3.191 98 HB2 SER 16 HB2 SER 16 0.087 -9.501 -1.367 99 HB3 SER 16 HB1 SER 16 1.536 -8.508 -1.214 100 HG SER 16 HG SER 16 -0.647 -8.100 0.036 101 H ALA 17 HN ALA 17 2.120 -8.368 -4.784 102 HA ALA 17 HA ALA 17 1.036 -10.818 -5.896 103 HB1 ALA 17 HB1 ALA 17 3.253 -10.414 -7.348 104 HB2 ALA 17 HB2 ALA 17 2.989 -8.774 -6.757 105 HB3 ALA 17 HB3 ALA 17 1.724 -9.596 -7.671 106 H ASP 18 HN ASP 18 3.555 -9.840 -3.744 107 HA ASP 18 HA ASP 18 5.408 -11.888 -4.036 108 HB2 ASP 18 HB2 ASP 18 4.595 -10.100 -1.795 109 HB3 ASP 18 HB1 ASP 18 5.606 -11.488 -1.408 110 H LEU 19 HN LEU 19 2.263 -11.900 -2.520 111 HA LEU 19 HA LEU 19 2.430 -14.794 -2.261 112 HB2 LEU 19 HB2 LEU 19 1.258 -14.480 0.053 113 HB3 LEU 19 HB1 LEU 19 3.006 -14.434 -0.071 114 HG LEU 19 HG LEU 19 2.746 -11.881 -0.231 115 HD11 LEU 19 HD11 LEU 19 -0.021 -12.744 0.384 116 HD12 LEU 19 HD12 LEU 19 0.559 -11.354 -0.534 117 HD13 LEU 19 HD13 LEU 19 0.597 -11.324 1.229 118 HD21 LEU 19 HD21 LEU 19 2.482 -13.639 2.136 119 HD22 LEU 19 HD22 LEU 19 2.182 -11.918 2.378 120 HD23 LEU 19 HD23 LEU 19 3.729 -12.460 1.728 121 H ASP 20 HN ASP 20 0.949 -12.645 -3.809 122 HA ASP 20 HA ASP 20 -1.166 -12.148 -4.525 123 HB2 ASP 20 HB2 ASP 20 -1.491 -15.105 -3.982 124 HB3 ASP 20 HB1 ASP 20 -2.524 -14.136 -5.028 125 H LYS 21 HN LYS 21 -1.713 -10.811 -2.716 126 HA LYS 21 HA LYS 21 -4.159 -11.528 -1.508 127 HB2 LYS 21 HB2 LYS 21 -1.936 -12.483 -0.115 128 HB3 LYS 21 HB1 LYS 21 -2.421 -11.038 0.761 129 HG2 LYS 21 HG2 LYS 21 -4.400 -11.936 1.431 130 HG3 LYS 21 HG1 LYS 21 -4.543 -12.964 0.005 131 HD2 LYS 21 HD2 LYS 21 -3.846 -14.664 1.265 132 HD3 LYS 21 HD1 LYS 21 -2.266 -13.883 1.331 133 HE2 LYS 21 HE2 LYS 21 -4.521 -13.335 3.256 134 HE3 LYS 21 HE1 LYS 21 -3.208 -14.472 3.562 135 HZ1 LYS 21 HZ1 LYS 21 -2.809 -11.585 2.996 136 HZ2 LYS 21 HZ2 LYS 21 -1.632 -12.697 3.482 137 HZ3 LYS 21 HZ3 LYS 21 -2.863 -12.247 4.551 138 H CYS 22 HN CYS 22 -5.259 -9.740 -0.922 139 HA CYS 22 HA CYS 22 -4.058 -7.186 -1.440 140 HB2 CYS 22 HB2 CYS 22 -6.762 -8.244 -1.021 141 HB3 CYS 22 HB1 CYS 22 -6.520 -6.636 -0.343 142 H MET 23 HN MET 23 -4.294 -5.353 0.102 143 HA MET 23 HA MET 23 -4.514 -5.893 2.888 144 HB2 MET 23 HB2 MET 23 -2.032 -6.464 1.830 145 HB3 MET 23 HB1 MET 23 -1.829 -4.826 2.435 146 HG2 MET 23 HG2 MET 23 -1.974 -5.456 4.589 147 HG3 MET 23 HG1 MET 23 -3.172 -6.704 4.257 148 HE1 MET 23 HE1 MET 23 -1.261 -7.237 6.379 149 HE2 MET 23 HE2 MET 23 0.190 -6.417 5.803 150 HE3 MET 23 HE3 MET 23 0.195 -8.167 6.025 151 H ASP 24 HN ASP 24 -5.197 -4.106 3.876 152 HA ASP 24 HA ASP 24 -5.670 -1.721 2.490 153 HB2 ASP 24 HB2 ASP 24 -5.854 -2.601 5.324 154 HB3 ASP 24 HB1 ASP 24 -5.833 -0.865 5.026 155 H CYS 25 HN CYS 25 -4.822 0.423 2.947 156 HA CYS 25 HA CYS 25 -2.062 0.602 2.638 157 HB2 CYS 25 HB2 CYS 25 -4.261 2.396 2.723 158 HB3 CYS 25 HB1 CYS 25 -3.031 3.029 3.810 159 H ALA 26 HN ALA 26 -3.973 0.368 5.517 160 HA ALA 26 HA ALA 26 -1.832 1.271 7.252 161 HB1 ALA 26 HB1 ALA 26 -3.429 0.681 9.075 162 HB2 ALA 26 HB2 ALA 26 -4.580 0.183 7.834 163 HB3 ALA 26 HB3 ALA 26 -4.048 1.862 7.921 164 H SER 27 HN SER 27 -0.156 -0.125 7.231 165 HA SER 27 HA SER 27 -0.330 -2.523 8.694 166 HB2 SER 27 HB2 SER 27 -1.234 -2.971 6.183 167 HB3 SER 27 HB1 SER 27 0.490 -3.253 5.943 168 HG SER 27 HG SER 27 -1.051 -5.037 6.736 169 H CYS 28 HN CYS 28 1.485 -0.955 6.075 170 HA CYS 28 HA CYS 28 3.994 -1.781 7.249 171 HB2 CYS 28 HB2 CYS 28 5.026 -0.785 5.269 172 HB3 CYS 28 HB1 CYS 28 3.727 -1.879 4.809 173 H ARG 29 HN ARG 29 2.885 -0.292 9.100 174 HA ARG 29 HA ARG 29 3.665 2.492 8.780 175 HB2 ARG 29 HB2 ARG 29 1.943 0.964 10.612 176 HB3 ARG 29 HB1 ARG 29 2.853 2.259 11.379 177 HG2 ARG 29 HG2 ARG 29 1.911 3.560 9.219 178 HG3 ARG 29 HG1 ARG 29 0.619 2.385 9.472 179 HD2 ARG 29 HD2 ARG 29 0.773 3.137 11.951 180 HD3 ARG 29 HD1 ARG 29 1.595 4.551 11.292 181 HE ARG 29 HE ARG 29 -0.899 3.971 9.992 182 HH11 ARG 29 HH11 ARG 29 0.596 5.572 12.709 183 HH12 ARG 29 HH12 ARG 29 -0.700 6.701 12.918 184 HH21 ARG 29 HH21 ARG 29 -2.606 5.456 10.266 185 HH22 ARG 29 HH22 ARG 29 -2.518 6.635 11.531 186 H ALA 30 HN ALA 30 4.787 -0.419 10.323 187 HA ALA 30 HA ALA 30 7.018 1.108 11.502 188 HB1 ALA 30 HB1 ALA 30 7.171 -1.011 13.011 189 HB2 ALA 30 HB2 ALA 30 5.490 -1.242 12.531 190 HB3 ALA 30 HB3 ALA 30 5.974 0.236 13.363 191 H ARG 31 HN ARG 31 6.089 -1.927 9.924 192 HA ARG 31 HA ARG 31 8.922 -2.394 9.283 193 HB2 ARG 31 HB2 ARG 31 6.607 -4.191 9.773 194 HB3 ARG 31 HB1 ARG 31 7.788 -4.714 8.580 195 HG2 ARG 31 HG2 ARG 31 8.628 -5.671 10.478 196 HG3 ARG 31 HG1 ARG 31 9.508 -4.142 10.460 197 HD2 ARG 31 HD2 ARG 31 8.778 -4.263 12.652 198 HD3 ARG 31 HD1 ARG 31 7.531 -3.275 11.893 199 HE ARG 31 HE ARG 31 6.932 -6.086 11.906 200 HH11 ARG 31 HH11 ARG 31 6.733 -3.109 13.716 201 HH12 ARG 31 HH12 ARG 31 5.392 -3.638 14.677 202 HH21 ARG 31 HH21 ARG 31 5.169 -6.782 13.167 203 HH22 ARG 31 HH22 ARG 31 4.505 -5.723 14.366 204 HA PRO 32 HA PRO 32 7.168 -1.097 5.237 205 HB2 PRO 32 HB2 PRO 32 9.359 0.218 4.382 206 HB3 PRO 32 HB1 PRO 32 8.193 0.957 5.487 207 HG2 PRO 32 HG2 PRO 32 10.838 -0.308 6.093 208 HG3 PRO 32 HG1 PRO 32 10.142 1.192 6.735 209 HD2 PRO 32 HD2 PRO 32 10.108 -1.173 8.091 210 HD3 PRO 32 HD1 PRO 32 8.869 0.081 8.291 211 H HIS 33 HN HIS 33 7.217 -3.361 4.676 212 HA HIS 33 HA HIS 33 9.224 -3.950 2.713 213 HB2 HIS 33 HB2 HIS 33 10.055 -4.689 5.120 214 HB3 HIS 33 HB1 HIS 33 9.010 -6.071 4.803 215 HD1 HIS 33 HD1 HIS 33 12.003 -4.295 3.306 216 HD2 HIS 33 HD2 HIS 33 10.113 -7.995 3.211 217 HE1 HIS 33 HE1 HIS 33 13.528 -5.796 1.985 218 HE2 HIS 33 HE2 HIS 33 12.322 -8.004 1.865 219 H SER 34 HN SER 34 6.864 -3.647 1.904 220 HA SER 34 HA SER 34 5.865 -6.290 1.330 221 HB2 SER 34 HB2 SER 34 3.490 -4.915 1.769 222 HB3 SER 34 HB1 SER 34 4.175 -6.167 2.806 223 HG SER 34 HG SER 34 3.959 -4.482 4.146 224 H ASP 35 HN ASP 35 5.109 -6.466 -0.700 225 HA ASP 35 HA ASP 35 5.613 -4.494 -2.596 226 HB2 ASP 35 HB2 ASP 35 5.386 -6.911 -3.100 227 HB3 ASP 35 HB1 ASP 35 3.650 -6.784 -2.833 228 H PHE 36 HN PHE 36 2.611 -5.315 -0.917 229 HA PHE 36 HA PHE 36 0.899 -3.644 -2.387 230 HB2 PHE 36 HB2 PHE 36 -0.653 -3.861 -0.525 231 HB3 PHE 36 HB1 PHE 36 0.103 -5.414 -0.861 232 HD1 PHE 36 HD2 PHE 36 0.426 -2.438 1.352 233 HD2 PHE 36 HD1 PHE 36 1.056 -6.619 0.865 234 HE1 PHE 36 HE2 PHE 36 1.107 -2.607 3.711 235 HE2 PHE 36 HE1 PHE 36 1.736 -6.795 3.223 236 HZ PHE 36 HZ PHE 36 1.763 -4.787 4.648 237 H CYS 37 HN CYS 37 3.096 -2.993 0.248 238 HA CYS 37 HA CYS 37 2.061 -0.415 0.890 239 HB2 CYS 37 HB2 CYS 37 3.434 -1.753 2.462 240 HB3 CYS 37 HB1 CYS 37 4.823 -1.542 1.402 241 H LEU 38 HN LEU 38 4.364 -1.639 -1.424 242 HA LEU 38 HA LEU 38 5.609 0.829 -2.054 243 HB2 LEU 38 HB2 LEU 38 5.452 -1.868 -3.302 244 HB3 LEU 38 HB1 LEU 38 5.973 -0.534 -4.313 245 HG LEU 38 HG LEU 38 7.852 -1.791 -3.309 246 HD11 LEU 38 HD11 LEU 38 8.788 0.393 -2.090 247 HD12 LEU 38 HD12 LEU 38 7.400 1.103 -2.914 248 HD13 LEU 38 HD13 LEU 38 8.640 0.261 -3.843 249 HD21 LEU 38 HD21 LEU 38 7.042 -2.499 -1.222 250 HD22 LEU 38 HD22 LEU 38 6.567 -0.865 -0.757 251 HD23 LEU 38 HD23 LEU 38 8.274 -1.295 -0.847 252 H GLY 39 HN GLY 39 2.656 -0.718 -3.079 253 HA2 GLY 39 HA2 GLY 39 2.272 1.206 -5.244 254 HA3 GLY 39 HA1 GLY 39 1.240 -0.169 -4.880 255 H CYS 40 HN CYS 40 1.111 0.541 -2.017 256 HA CYS 40 HA CYS 40 -1.150 2.294 -2.190 257 HB2 CYS 40 HB2 CYS 40 -0.486 0.288 -0.497 258 HB3 CYS 40 HB1 CYS 40 -0.022 1.680 0.476 259 H ALA 41 HN ALA 41 2.203 2.608 -1.287 260 HA ALA 41 HA ALA 41 2.111 4.978 0.184 261 HB1 ALA 41 HB1 ALA 41 4.411 5.088 -0.069 262 HB2 ALA 41 HB2 ALA 41 4.368 4.398 -1.691 263 HB3 ALA 41 HB3 ALA 41 4.083 3.369 -0.289 264 H ALA 42 HN ALA 42 2.218 4.440 -3.303 265 HA ALA 42 HA ALA 42 1.863 5.816 -5.080 266 HB1 ALA 42 HB1 ALA 42 0.590 7.945 -3.486 267 HB2 ALA 42 HB2 ALA 42 -0.134 6.342 -3.357 268 HB3 ALA 42 HB3 ALA 42 0.023 7.114 -4.935 269 H ALA 43 HN ALA 43 3.780 6.569 -5.773 270 HA ALA 43 HA ALA 43 4.624 9.194 -4.795 271 HB1 ALA 43 HB1 ALA 43 5.902 7.131 -3.764 272 HB2 ALA 43 HB2 ALA 43 6.757 8.603 -4.224 273 HB3 ALA 43 HB3 ALA 43 6.776 7.202 -5.294 274 HA PRO 44 HA PRO 44 5.081 9.905 -9.140 275 HB2 PRO 44 HB2 PRO 44 6.566 12.155 -9.095 276 HB3 PRO 44 HB1 PRO 44 4.868 12.135 -8.603 277 HG2 PRO 44 HG2 PRO 44 7.333 12.078 -6.904 278 HG3 PRO 44 HG1 PRO 44 5.844 13.014 -6.682 279 HD2 PRO 44 HD2 PRO 44 6.362 10.709 -5.333 280 HD3 PRO 44 HD1 PRO 44 4.720 11.240 -5.746 281 HA PRO 45 HA PRO 45 8.930 7.746 -10.005 282 HB2 PRO 45 HB2 PRO 45 8.269 8.515 -12.792 283 HB3 PRO 45 HB1 PRO 45 8.599 6.918 -12.112 284 HG2 PRO 45 HG2 PRO 45 6.120 7.634 -12.785 285 HG3 PRO 45 HG1 PRO 45 6.431 6.649 -11.344 286 HD2 PRO 45 HD2 PRO 45 5.809 9.568 -11.548 287 HD3 PRO 45 HD1 PRO 45 5.255 8.377 -10.353 288 H ALA 46 HN ALA 46 8.122 11.002 -10.827 289 HA ALA 46 HA ALA 46 9.441 12.869 -10.900 290 HB1 ALA 46 HB1 ALA 46 11.551 12.844 -10.075 291 HB2 ALA 46 HB2 ALA 46 12.014 11.410 -10.992 292 HB3 ALA 46 HB3 ALA 46 11.051 11.246 -9.523 293 HA PRO 47 HA PRO 47 9.568 12.516 -15.416 294 HB2 PRO 47 HB2 PRO 47 9.880 15.454 -15.101 295 HB3 PRO 47 HB1 PRO 47 8.742 14.543 -16.100 296 HG2 PRO 47 HG2 PRO 47 7.928 15.751 -13.872 297 HG3 PRO 47 HG1 PRO 47 7.292 14.159 -14.330 298 HD2 PRO 47 HD2 PRO 47 9.342 14.861 -12.269 299 HD3 PRO 47 HD1 PRO 47 8.054 13.641 -12.209 300 H PHE 48 HN PHE 48 10.997 14.473 -16.829 301 HA PHE 48 HA PHE 48 13.079 15.074 -17.529 302 HB2 PHE 48 HB2 PHE 48 13.330 15.032 -14.667 303 HB3 PHE 48 HB1 PHE 48 14.808 14.405 -15.388 304 HD1 PHE 48 HD2 PHE 48 15.287 15.912 -17.721 305 HD2 PHE 48 HD1 PHE 48 13.575 17.220 -14.051 306 HE1 PHE 48 HE2 PHE 48 16.028 18.209 -18.199 307 HE2 PHE 48 HE1 PHE 48 14.311 19.520 -14.522 308 HZ PHE 48 HZ PHE 48 15.539 20.017 -16.598 309 H ARG 49 HN ARG 49 15.544 13.989 -17.273 310 HA ARG 49 HA ARG 49 15.414 11.680 -18.821 311 HB2 ARG 49 HB2 ARG 49 17.822 11.442 -18.374 312 HB3 ARG 49 HB1 ARG 49 17.389 13.099 -18.772 313 HG2 ARG 49 HG2 ARG 49 17.295 12.600 -15.917 314 HG3 ARG 49 HG1 ARG 49 18.884 12.265 -16.610 315 HD2 ARG 49 HD2 ARG 49 18.910 14.491 -17.624 316 HD3 ARG 49 HD1 ARG 49 17.320 14.824 -16.940 317 HE ARG 49 HE ARG 49 18.335 15.318 -14.961 318 HH11 ARG 49 HH11 ARG 49 20.529 13.386 -16.867 319 HH12 ARG 49 HH12 ARG 49 21.838 13.539 -15.743 320 HH21 ARG 49 HH21 ARG 49 20.055 15.521 -13.482 321 HH22 ARG 49 HH22 ARG 49 21.570 14.751 -13.822 322 H LEU 50 HN LEU 50 16.399 9.541 -18.250 323 HA LEU 50 HA LEU 50 16.436 8.629 -15.570 324 HB2 LEU 50 HB2 LEU 50 14.027 8.895 -15.724 325 HB3 LEU 50 HB1 LEU 50 13.989 7.950 -17.200 326 HG LEU 50 HG LEU 50 15.127 6.156 -15.528 327 HD11 LEU 50 HD11 LEU 50 13.432 6.410 -13.496 328 HD12 LEU 50 HD12 LEU 50 13.667 8.120 -13.859 329 HD13 LEU 50 HD13 LEU 50 15.054 7.103 -13.468 330 HD21 LEU 50 HD21 LEU 50 12.928 5.122 -15.382 331 HD22 LEU 50 HD22 LEU 50 13.195 5.793 -16.991 332 HD23 LEU 50 HD23 LEU 50 12.167 6.645 -15.839 333 H LEU 51 HN LEU 51 17.942 7.108 -15.654 334 HA LEU 51 HA LEU 51 17.963 5.275 -17.961 335 HB2 LEU 51 HB2 LEU 51 20.414 6.121 -16.430 336 HB3 LEU 51 HB1 LEU 51 20.344 5.242 -17.946 337 HG LEU 51 HG LEU 51 19.234 8.016 -17.809 338 HD11 LEU 51 HD11 LEU 51 21.312 8.513 -16.913 339 HD12 LEU 51 HD12 LEU 51 21.586 8.687 -18.646 340 HD13 LEU 51 HD13 LEU 51 22.120 7.227 -17.811 341 HD21 LEU 51 HD21 LEU 51 20.154 7.971 -20.172 342 HD22 LEU 51 HD22 LEU 51 18.786 6.908 -19.837 343 HD23 LEU 51 HD23 LEU 51 20.417 6.244 -19.928 344 H TRP 52 HN TRP 52 18.509 3.118 -17.567 345 HA TRP 52 HA TRP 52 18.763 2.316 -14.754 346 HB2 TRP 52 HB2 TRP 52 16.668 1.455 -16.717 347 HB3 TRP 52 HB1 TRP 52 17.211 0.330 -15.476 348 HD1 TRP 52 HD1 TRP 52 14.484 2.550 -15.992 349 HE1 TRP 52 HE1 TRP 52 13.505 3.453 -13.790 350 HE3 TRP 52 HE3 TRP 52 18.343 1.381 -12.848 351 HZ2 TRP 52 HZ2 TRP 52 14.267 3.644 -11.078 352 HZ3 TRP 52 HZ3 TRP 52 18.138 1.958 -10.464 353 HH2 TRP 52 HH2 TRP 52 16.142 3.067 -9.600 354 HA PRO 53 HA PRO 53 21.825 0.172 -17.543 355 HB2 PRO 53 HB2 PRO 53 23.991 0.639 -15.979 356 HB3 PRO 53 HB1 PRO 53 23.425 1.787 -17.198 357 HG2 PRO 53 HG2 PRO 53 22.968 1.787 -14.239 358 HG3 PRO 53 HG1 PRO 53 23.378 3.142 -15.308 359 HD2 PRO 53 HD2 PRO 53 20.853 2.675 -14.445 360 HD3 PRO 53 HD1 PRO 53 21.204 3.392 -16.032 Start of MODEL 7 1 H1 GLU 1 HT1 GLU 1 -14.336 -11.396 0.144 2 H2 GLU 1 HT2 GLU 1 -14.911 -13.009 0.032 3 H3 GLU 1 HT3 GLU 1 -14.090 -12.483 1.445 4 HA GLU 1 HA GLU 1 -16.517 -12.663 1.648 5 HB2 GLU 1 HB2 GLU 1 -14.682 -10.872 2.662 6 HB3 GLU 1 HB1 GLU 1 -15.971 -9.817 2.098 7 HG2 GLU 1 HG2 GLU 1 -17.564 -10.863 3.501 8 HG3 GLU 1 HG1 GLU 1 -16.459 -12.183 3.883 9 H GLN 2 HN GLN 2 -15.476 -9.799 -0.214 10 HA GLN 2 HA GLN 2 -18.155 -9.729 -1.434 11 HB2 GLN 2 HB2 GLN 2 -17.027 -7.729 -0.065 12 HB3 GLN 2 HB1 GLN 2 -16.331 -7.389 -1.643 13 HG2 GLN 2 HG2 GLN 2 -18.540 -7.231 -2.618 14 HG3 GLN 2 HG1 GLN 2 -19.273 -7.662 -1.074 15 HE21 GLN 2 HE21 GLN 2 -18.699 -6.195 0.763 16 HE22 GLN 2 HE22 GLN 2 -18.629 -4.501 0.429 17 H ALA 3 HN ALA 3 -17.393 -11.404 -2.918 18 HA ALA 3 HA ALA 3 -16.667 -12.106 -4.957 19 HB1 ALA 3 HB1 ALA 3 -16.970 -9.166 -5.342 20 HB2 ALA 3 HB2 ALA 3 -17.856 -10.498 -6.083 21 HB3 ALA 3 HB3 ALA 3 -16.217 -10.124 -6.618 22 HA PRO 4 HA PRO 4 -12.267 -11.292 -3.427 23 HB2 PRO 4 HB2 PRO 4 -12.290 -14.231 -3.908 24 HB3 PRO 4 HB1 PRO 4 -11.570 -13.313 -2.580 25 HG2 PRO 4 HG2 PRO 4 -13.821 -14.686 -2.215 26 HG3 PRO 4 HG1 PRO 4 -13.589 -13.098 -1.458 27 HD2 PRO 4 HD2 PRO 4 -15.233 -13.843 -3.838 28 HD3 PRO 4 HD1 PRO 4 -15.560 -12.646 -2.568 29 H GLY 5 HN GLY 5 -10.867 -10.647 -4.931 30 HA2 GLY 5 HA2 GLY 5 -9.386 -11.335 -6.754 31 HA3 GLY 5 HA1 GLY 5 -10.771 -12.134 -7.481 32 H THR 6 HN THR 6 -11.135 -9.001 -6.023 33 HA THR 6 HA THR 6 -11.390 -7.832 -8.718 34 HB THR 6 HB THR 6 -12.742 -6.562 -6.390 35 HG1 THR 6 HG1 THR 6 -14.426 -8.003 -6.460 36 HG21 THR 6 HG21 THR 6 -14.374 -5.919 -7.928 37 HG22 THR 6 HG22 THR 6 -13.872 -7.132 -9.105 38 HG23 THR 6 HG23 THR 6 -12.846 -5.732 -8.788 39 H ALA 7 HN ALA 7 -10.755 -5.629 -8.991 40 HA ALA 7 HA ALA 7 -8.297 -4.983 -7.822 41 HB1 ALA 7 HB1 ALA 7 -10.095 -3.794 -9.759 42 HB2 ALA 7 HB2 ALA 7 -8.332 -3.760 -9.680 43 HB3 ALA 7 HB3 ALA 7 -9.279 -2.580 -8.773 44 HA PRO 8 HA PRO 8 -10.660 -1.754 -5.121 45 HB2 PRO 8 HB2 PRO 8 -13.476 -2.528 -5.182 46 HB3 PRO 8 HB1 PRO 8 -12.742 -0.966 -5.549 47 HG2 PRO 8 HG2 PRO 8 -13.867 -2.533 -7.448 48 HG3 PRO 8 HG1 PRO 8 -12.499 -1.455 -7.781 49 HD2 PRO 8 HD2 PRO 8 -12.509 -4.415 -7.303 50 HD3 PRO 8 HD1 PRO 8 -11.596 -3.470 -8.499 51 H CYS 9 HN CYS 9 -9.605 -4.175 -4.373 52 HA CYS 9 HA CYS 9 -11.298 -5.699 -2.695 53 HB2 CYS 9 HB2 CYS 9 -9.179 -6.562 -3.639 54 HB3 CYS 9 HB1 CYS 9 -8.287 -5.449 -2.608 55 H SER 10 HN SER 10 -12.263 -4.901 -0.949 56 HA SER 10 HA SER 10 -12.623 -3.832 1.026 57 HB2 SER 10 HB2 SER 10 -9.661 -4.329 1.134 58 HB3 SER 10 HB1 SER 10 -10.461 -3.423 2.418 59 HG SER 10 HG SER 10 -11.372 -5.958 1.555 60 H ARG 11 HN ARG 11 -11.647 -1.819 2.390 61 HA ARG 11 HA ARG 11 -11.498 0.359 0.429 62 HB2 ARG 11 HB2 ARG 11 -12.263 0.425 3.354 63 HB3 ARG 11 HB1 ARG 11 -12.260 1.811 2.273 64 HG2 ARG 11 HG2 ARG 11 -14.462 1.267 2.181 65 HG3 ARG 11 HG1 ARG 11 -13.865 0.265 0.857 66 HD2 ARG 11 HD2 ARG 11 -13.513 -1.400 2.968 67 HD3 ARG 11 HD1 ARG 11 -14.942 -0.505 3.483 68 HE ARG 11 HE ARG 11 -15.443 -1.252 0.889 69 HH11 ARG 11 HH11 ARG 11 -14.697 -2.907 3.870 70 HH12 ARG 11 HH12 ARG 11 -15.581 -4.334 3.444 71 HH21 ARG 11 HH21 ARG 11 -16.606 -3.127 0.327 72 HH22 ARG 11 HH22 ARG 11 -16.664 -4.460 1.432 73 H GLY 12 HN GLY 12 -9.728 1.588 0.249 74 HA2 GLY 12 HA2 GLY 12 -7.632 2.437 0.638 75 HA3 GLY 12 HA1 GLY 12 -7.992 2.275 2.349 76 H SER 13 HN SER 13 -7.367 0.048 -0.369 77 HA SER 13 HA SER 13 -5.219 -1.162 1.222 78 HB2 SER 13 HB2 SER 13 -7.199 -2.821 -0.342 79 HB3 SER 13 HB1 SER 13 -5.972 -3.386 0.791 80 HG SER 13 HG SER 13 -8.415 -2.091 1.310 81 H SER 14 HN SER 14 -4.358 -3.093 -0.449 82 HA SER 14 HA SER 14 -4.174 -2.199 -3.154 83 HB2 SER 14 HB2 SER 14 -2.080 -1.463 -1.205 84 HB3 SER 14 HB1 SER 14 -1.494 -2.154 -2.718 85 HG SER 14 HG SER 14 -2.024 0.279 -2.438 86 H TRP 15 HN TRP 15 -3.529 -3.797 -4.511 87 HA TRP 15 HA TRP 15 -3.574 -6.448 -3.670 88 HB2 TRP 15 HB2 TRP 15 -4.070 -6.088 -5.932 89 HB3 TRP 15 HB1 TRP 15 -2.640 -5.095 -6.186 90 HD1 TRP 15 HD1 TRP 15 -0.628 -6.261 -7.274 91 HE1 TRP 15 HE1 TRP 15 0.001 -8.695 -7.821 92 HE3 TRP 15 HE3 TRP 15 -4.462 -8.657 -4.886 93 HZ2 TRP 15 HZ2 TRP 15 -0.993 -11.282 -7.307 94 HZ3 TRP 15 HZ3 TRP 15 -4.551 -11.113 -4.964 95 HH2 TRP 15 HH2 TRP 15 -2.850 -12.398 -6.152 96 H SER 16 HN SER 16 -1.843 -8.075 -3.804 97 HA SER 16 HA SER 16 0.830 -7.033 -3.338 98 HB2 SER 16 HB2 SER 16 0.090 -9.274 -1.573 99 HB3 SER 16 HB1 SER 16 1.051 -7.836 -1.228 100 HG SER 16 HG SER 16 -0.919 -7.809 -0.089 101 H ALA 17 HN ALA 17 2.356 -8.142 -4.382 102 HA ALA 17 HA ALA 17 1.573 -10.601 -5.750 103 HB1 ALA 17 HB1 ALA 17 2.651 -8.634 -6.939 104 HB2 ALA 17 HB2 ALA 17 3.357 -10.222 -7.238 105 HB3 ALA 17 HB3 ALA 17 4.148 -9.100 -6.131 106 H ASP 18 HN ASP 18 3.527 -9.525 -3.120 107 HA ASP 18 HA ASP 18 5.525 -11.427 -2.984 108 HB2 ASP 18 HB2 ASP 18 4.062 -9.785 -0.988 109 HB3 ASP 18 HB1 ASP 18 4.989 -11.147 -0.368 110 H LEU 19 HN LEU 19 2.122 -11.744 -2.262 111 HA LEU 19 HA LEU 19 2.445 -14.628 -2.103 112 HB2 LEU 19 HB2 LEU 19 0.824 -14.583 -0.082 113 HB3 LEU 19 HB1 LEU 19 2.537 -14.326 0.182 114 HG LEU 19 HG LEU 19 1.872 -11.784 -0.026 115 HD11 LEU 19 HD11 LEU 19 -0.371 -11.440 1.042 116 HD12 LEU 19 HD12 LEU 19 -0.713 -13.139 0.710 117 HD13 LEU 19 HD13 LEU 19 -0.415 -12.022 -0.623 118 HD21 LEU 19 HD21 LEU 19 1.782 -13.677 2.249 119 HD22 LEU 19 HD22 LEU 19 1.148 -12.055 2.526 120 HD23 LEU 19 HD23 LEU 19 2.812 -12.271 1.981 121 H ASP 20 HN ASP 20 1.198 -12.513 -3.854 122 HA ASP 20 HA ASP 20 -0.754 -12.060 -4.963 123 HB2 ASP 20 HB2 ASP 20 -1.841 -14.112 -5.850 124 HB3 ASP 20 HB1 ASP 20 -0.088 -14.135 -6.011 125 H LYS 21 HN LYS 21 -1.745 -10.932 -3.186 126 HA LYS 21 HA LYS 21 -4.370 -11.754 -2.675 127 HB2 LYS 21 HB2 LYS 21 -2.360 -12.635 -0.711 128 HB3 LYS 21 HB1 LYS 21 -3.748 -11.809 -0.017 129 HG2 LYS 21 HG2 LYS 21 -4.846 -13.587 -1.843 130 HG3 LYS 21 HG1 LYS 21 -3.530 -14.484 -1.083 131 HD2 LYS 21 HD2 LYS 21 -4.428 -13.986 1.118 132 HD3 LYS 21 HD1 LYS 21 -5.705 -13.004 0.396 133 HE2 LYS 21 HE2 LYS 21 -6.932 -14.874 0.475 134 HE3 LYS 21 HE1 LYS 21 -5.989 -15.379 -0.927 135 HZ1 LYS 21 HZ1 LYS 21 -4.846 -15.910 1.705 136 HZ2 LYS 21 HZ2 LYS 21 -4.786 -16.839 0.292 137 HZ3 LYS 21 HZ3 LYS 21 -6.180 -16.845 1.249 138 H CYS 22 HN CYS 22 -5.449 -9.913 -2.457 139 HA CYS 22 HA CYS 22 -4.154 -7.434 -2.061 140 HB2 CYS 22 HB2 CYS 22 -6.508 -6.536 -1.892 141 HB3 CYS 22 HB1 CYS 22 -6.160 -7.454 -3.352 142 H MET 23 HN MET 23 -3.871 -6.190 -0.291 143 HA MET 23 HA MET 23 -5.208 -6.841 2.185 144 HB2 MET 23 HB2 MET 23 -2.872 -8.078 1.825 145 HB3 MET 23 HB1 MET 23 -2.258 -6.536 2.404 146 HG2 MET 23 HG2 MET 23 -2.988 -6.876 4.504 147 HG3 MET 23 HG1 MET 23 -4.446 -7.715 3.978 148 HE1 MET 23 HE1 MET 23 -2.346 -8.758 6.562 149 HE2 MET 23 HE2 MET 23 -1.244 -7.795 5.578 150 HE3 MET 23 HE3 MET 23 -0.903 -9.500 5.872 151 H ASP 24 HN ASP 24 -5.278 -5.144 3.661 152 HA ASP 24 HA ASP 24 -5.232 -2.557 2.597 153 HB2 ASP 24 HB2 ASP 24 -5.451 -1.830 5.009 154 HB3 ASP 24 HB1 ASP 24 -6.651 -2.999 4.464 155 H CYS 25 HN CYS 25 -3.986 -0.704 3.594 156 HA CYS 25 HA CYS 25 -1.142 -1.423 3.634 157 HB2 CYS 25 HB2 CYS 25 -2.519 1.203 3.054 158 HB3 CYS 25 HB1 CYS 25 -0.773 0.994 3.116 159 H ALA 26 HN ALA 26 -3.509 -0.852 5.820 160 HA ALA 26 HA ALA 26 -2.565 1.071 7.572 161 HB1 ALA 26 HB1 ALA 26 -3.652 -0.549 9.337 162 HB2 ALA 26 HB2 ALA 26 -4.224 -1.380 7.891 163 HB3 ALA 26 HB3 ALA 26 -4.644 0.312 8.159 164 H SER 27 HN SER 27 -1.516 -2.248 7.121 165 HA SER 27 HA SER 27 0.026 -2.525 9.449 166 HB2 SER 27 HB2 SER 27 -0.660 -4.251 7.560 167 HB3 SER 27 HB1 SER 27 0.922 -3.820 6.909 168 HG SER 27 HG SER 27 1.128 -5.572 8.306 169 H CYS 28 HN CYS 28 0.860 -1.310 6.231 170 HA CYS 28 HA CYS 28 3.565 -0.728 7.043 171 HB2 CYS 28 HB2 CYS 28 2.059 -0.758 4.497 172 HB3 CYS 28 HB1 CYS 28 3.368 0.414 4.603 173 H ARG 29 HN ARG 29 2.095 0.650 8.734 174 HA ARG 29 HA ARG 29 1.342 3.248 7.835 175 HB2 ARG 29 HB2 ARG 29 1.034 3.775 10.178 176 HB3 ARG 29 HB1 ARG 29 0.379 2.178 9.847 177 HG2 ARG 29 HG2 ARG 29 1.498 1.640 11.719 178 HG3 ARG 29 HG1 ARG 29 2.862 1.500 10.609 179 HD2 ARG 29 HD2 ARG 29 3.250 3.992 11.096 180 HD3 ARG 29 HD1 ARG 29 2.173 3.750 12.469 181 HE ARG 29 HE ARG 29 4.296 1.832 12.367 182 HH11 ARG 29 HH11 ARG 29 3.444 5.061 13.379 183 HH12 ARG 29 HH12 ARG 29 4.663 5.132 14.607 184 HH21 ARG 29 HH21 ARG 29 5.899 1.924 13.983 185 HH22 ARG 29 HH22 ARG 29 6.057 3.352 14.949 186 H ALA 30 HN ALA 30 4.341 1.835 8.339 187 HA ALA 30 HA ALA 30 5.788 4.171 7.793 188 HB1 ALA 30 HB1 ALA 30 6.906 4.573 9.917 189 HB2 ALA 30 HB2 ALA 30 5.924 3.325 10.685 190 HB3 ALA 30 HB3 ALA 30 5.163 4.796 10.079 191 H ARG 31 HN ARG 31 5.721 0.928 9.117 192 HA ARG 31 HA ARG 31 8.524 0.513 8.396 193 HB2 ARG 31 HB2 ARG 31 8.290 -1.639 9.573 194 HB3 ARG 31 HB1 ARG 31 7.856 -0.275 10.594 195 HG2 ARG 31 HG2 ARG 31 5.525 -1.235 9.239 196 HG3 ARG 31 HG1 ARG 31 6.344 -2.575 10.043 197 HD2 ARG 31 HD2 ARG 31 6.460 -0.691 11.976 198 HD3 ARG 31 HD1 ARG 31 4.956 -0.238 11.175 199 HE ARG 31 HE ARG 31 5.382 -3.010 12.048 200 HH11 ARG 31 HH11 ARG 31 3.587 -0.015 12.273 201 HH12 ARG 31 HH12 ARG 31 2.302 -0.718 13.192 202 HH21 ARG 31 HH21 ARG 31 3.692 -3.920 13.261 203 HH22 ARG 31 HH22 ARG 31 2.361 -2.929 13.755 204 HA PRO 32 HA PRO 32 6.911 -1.264 4.570 205 HB2 PRO 32 HB2 PRO 32 9.304 -1.555 3.344 206 HB3 PRO 32 HB1 PRO 32 8.485 0.007 3.467 207 HG2 PRO 32 HG2 PRO 32 10.716 -1.097 5.130 208 HG3 PRO 32 HG1 PRO 32 10.522 0.533 4.459 209 HD2 PRO 32 HD2 PRO 32 9.956 -0.073 7.045 210 HD3 PRO 32 HD1 PRO 32 9.098 1.192 6.142 211 H HIS 33 HN HIS 33 6.382 -3.338 4.327 212 HA HIS 33 HA HIS 33 8.239 -5.463 4.344 213 HB2 HIS 33 HB2 HIS 33 7.396 -6.671 6.351 214 HB3 HIS 33 HB1 HIS 33 8.260 -5.189 6.747 215 HD1 HIS 33 HD1 HIS 33 7.108 -4.682 8.937 216 HD2 HIS 33 HD2 HIS 33 4.440 -5.236 5.799 217 HE1 HIS 33 HE1 HIS 33 4.862 -3.992 9.833 218 HE2 HIS 33 HE2 HIS 33 3.251 -4.410 7.941 219 H SER 34 HN SER 34 6.343 -4.658 2.540 220 HA SER 34 HA SER 34 4.940 -7.042 2.042 221 HB2 SER 34 HB2 SER 34 3.564 -5.147 3.722 222 HB3 SER 34 HB1 SER 34 2.701 -5.334 2.195 223 HG SER 34 HG SER 34 3.434 -7.363 4.032 224 H ASP 35 HN ASP 35 4.072 -7.103 -0.024 225 HA ASP 35 HA ASP 35 5.130 -5.254 -1.873 226 HB2 ASP 35 HB2 ASP 35 4.543 -7.727 -2.241 227 HB3 ASP 35 HB1 ASP 35 2.889 -7.172 -2.483 228 H PHE 36 HN PHE 36 1.908 -5.681 -0.490 229 HA PHE 36 HA PHE 36 0.510 -3.936 -2.157 230 HB2 PHE 36 HB2 PHE 36 -1.163 -3.811 -0.388 231 HB3 PHE 36 HB1 PHE 36 -0.588 -5.463 -0.574 232 HD1 PHE 36 HD2 PHE 36 0.025 -2.396 1.449 233 HD2 PHE 36 HD1 PHE 36 0.054 -6.649 1.293 234 HE1 PHE 36 HE2 PHE 36 0.540 -2.477 3.853 235 HE2 PHE 36 HE1 PHE 36 0.566 -6.737 3.698 236 HZ PHE 36 HZ PHE 36 0.811 -4.649 4.981 237 H CYS 37 HN CYS 37 2.780 -3.277 0.361 238 HA CYS 37 HA CYS 37 1.969 -0.626 0.959 239 HB2 CYS 37 HB2 CYS 37 4.805 -1.636 1.135 240 HB3 CYS 37 HB1 CYS 37 4.023 -0.409 2.126 241 H LEU 38 HN LEU 38 4.073 -2.040 -1.472 242 HA LEU 38 HA LEU 38 5.275 0.314 -2.412 243 HB2 LEU 38 HB2 LEU 38 4.752 -2.393 -3.544 244 HB3 LEU 38 HB1 LEU 38 5.234 -1.119 -4.649 245 HG LEU 38 HG LEU 38 7.145 -2.470 -3.909 246 HD11 LEU 38 HD11 LEU 38 7.279 0.313 -2.766 247 HD12 LEU 38 HD12 LEU 38 7.391 -0.061 -4.485 248 HD13 LEU 38 HD13 LEU 38 8.618 -0.663 -3.370 249 HD21 LEU 38 HD21 LEU 38 7.898 -2.451 -1.627 250 HD22 LEU 38 HD22 LEU 38 6.230 -3.022 -1.669 251 HD23 LEU 38 HD23 LEU 38 6.586 -1.371 -1.158 252 H GLY 39 HN GLY 39 2.124 -1.081 -2.947 253 HA2 GLY 39 HA2 GLY 39 1.450 0.524 -5.220 254 HA3 GLY 39 HA1 GLY 39 0.332 -0.411 -4.237 255 H CYS 40 HN CYS 40 0.892 0.793 -1.734 256 HA CYS 40 HA CYS 40 -0.734 3.142 -1.981 257 HB2 CYS 40 HB2 CYS 40 0.459 1.588 0.270 258 HB3 CYS 40 HB1 CYS 40 -0.052 3.243 0.584 259 H ALA 41 HN ALA 41 2.613 2.514 -0.987 260 HA ALA 41 HA ALA 41 3.206 5.320 -0.792 261 HB1 ALA 41 HB1 ALA 41 5.621 4.098 -0.628 262 HB2 ALA 41 HB2 ALA 41 4.545 2.804 -0.100 263 HB3 ALA 41 HB3 ALA 41 4.538 4.356 0.738 264 H ALA 42 HN ALA 42 2.589 5.740 -3.067 265 HA ALA 42 HA ALA 42 4.153 4.695 -5.204 266 HB1 ALA 42 HB1 ALA 42 2.753 5.830 -6.562 267 HB2 ALA 42 HB2 ALA 42 2.833 7.302 -5.594 268 HB3 ALA 42 HB3 ALA 42 1.787 5.973 -5.094 269 H ALA 43 HN ALA 43 6.108 5.273 -5.876 270 HA ALA 43 HA ALA 43 8.084 6.382 -6.086 271 HB1 ALA 43 HB1 ALA 43 7.705 9.027 -5.882 272 HB2 ALA 43 HB2 ALA 43 6.039 8.512 -6.151 273 HB3 ALA 43 HB3 ALA 43 7.290 8.099 -7.324 274 HA PRO 44 HA PRO 44 8.857 6.321 -1.561 275 HB2 PRO 44 HB2 PRO 44 11.592 6.257 -2.760 276 HB3 PRO 44 HB1 PRO 44 10.928 5.309 -1.425 277 HG2 PRO 44 HG2 PRO 44 11.227 4.222 -3.832 278 HG3 PRO 44 HG1 PRO 44 9.804 3.856 -2.840 279 HD2 PRO 44 HD2 PRO 44 10.043 5.604 -5.241 280 HD3 PRO 44 HD1 PRO 44 8.680 4.604 -4.700 281 HA PRO 45 HA PRO 45 9.348 10.866 -1.848 282 HB2 PRO 45 HB2 PRO 45 9.043 10.439 1.086 283 HB3 PRO 45 HB1 PRO 45 8.250 11.614 0.032 284 HG2 PRO 45 HG2 PRO 45 6.934 9.472 0.905 285 HG3 PRO 45 HG1 PRO 45 6.707 10.068 -0.750 286 HD2 PRO 45 HD2 PRO 45 8.250 7.706 0.221 287 HD3 PRO 45 HD1 PRO 45 7.305 7.904 -1.268 288 H ALA 46 HN ALA 46 10.820 8.803 0.657 289 HA ALA 46 HA ALA 46 13.360 10.209 0.218 290 HB1 ALA 46 HB1 ALA 46 12.776 9.415 3.005 291 HB2 ALA 46 HB2 ALA 46 11.906 10.815 2.380 292 HB3 ALA 46 HB3 ALA 46 13.670 10.802 2.382 293 HA PRO 47 HA PRO 47 15.167 6.189 0.184 294 HB2 PRO 47 HB2 PRO 47 17.598 6.622 1.302 295 HB3 PRO 47 HB1 PRO 47 17.172 7.202 -0.312 296 HG2 PRO 47 HG2 PRO 47 17.209 8.688 2.287 297 HG3 PRO 47 HG1 PRO 47 17.788 9.208 0.693 298 HD2 PRO 47 HD2 PRO 47 15.399 9.989 1.707 299 HD3 PRO 47 HD1 PRO 47 15.675 9.767 -0.033 300 H PHE 48 HN PHE 48 16.804 4.866 1.831 301 HA PHE 48 HA PHE 48 15.097 4.168 4.018 302 HB2 PHE 48 HB2 PHE 48 16.433 2.502 2.747 303 HB3 PHE 48 HB1 PHE 48 17.901 3.207 3.415 304 HD1 PHE 48 HD2 PHE 48 14.627 1.881 4.624 305 HD2 PHE 48 HD1 PHE 48 18.832 2.154 5.221 306 HE1 PHE 48 HE2 PHE 48 14.441 0.399 6.580 307 HE2 PHE 48 HE1 PHE 48 18.653 0.673 7.178 308 HZ PHE 48 HZ PHE 48 16.457 -0.207 7.860 309 H ARG 49 HN ARG 49 15.906 3.955 6.263 310 HA ARG 49 HA ARG 49 16.703 6.426 7.301 311 HB2 ARG 49 HB2 ARG 49 16.602 3.657 8.475 312 HB3 ARG 49 HB1 ARG 49 17.164 5.030 9.418 313 HG2 ARG 49 HG2 ARG 49 15.011 5.196 10.009 314 HG3 ARG 49 HG1 ARG 49 14.837 6.008 8.452 315 HD2 ARG 49 HD2 ARG 49 14.602 3.422 7.698 316 HD3 ARG 49 HD1 ARG 49 13.918 3.349 9.322 317 HE ARG 49 HE ARG 49 12.771 4.613 7.008 318 HH11 ARG 49 HH11 ARG 49 12.832 4.541 10.497 319 HH12 ARG 49 HH12 ARG 49 11.252 5.229 10.663 320 HH21 ARG 49 HH21 ARG 49 10.691 5.517 7.225 321 HH22 ARG 49 HH22 ARG 49 10.036 5.782 8.806 322 H LEU 50 HN LEU 50 18.606 7.298 6.710 323 HA LEU 50 HA LEU 50 20.993 5.741 6.399 324 HB2 LEU 50 HB2 LEU 50 20.686 8.741 6.545 325 HB3 LEU 50 HB1 LEU 50 22.086 7.869 5.952 326 HG LEU 50 HG LEU 50 20.149 6.871 4.326 327 HD11 LEU 50 HD11 LEU 50 18.337 8.177 4.936 328 HD12 LEU 50 HD12 LEU 50 18.988 9.043 3.545 329 HD13 LEU 50 HD13 LEU 50 19.324 9.617 5.178 330 HD21 LEU 50 HD21 LEU 50 22.006 7.539 3.206 331 HD22 LEU 50 HD22 LEU 50 22.157 9.039 4.122 332 HD23 LEU 50 HD23 LEU 50 20.971 8.914 2.821 333 H LEU 51 HN LEU 51 21.376 4.762 8.392 334 HA LEU 51 HA LEU 51 22.389 6.591 10.461 335 HB2 LEU 51 HB2 LEU 51 20.759 4.087 10.890 336 HB3 LEU 51 HB1 LEU 51 21.584 4.959 12.168 337 HG LEU 51 HG LEU 51 19.722 6.556 10.517 338 HD11 LEU 51 HD11 LEU 51 17.738 5.711 11.405 339 HD12 LEU 51 HD12 LEU 51 18.582 4.747 12.618 340 HD13 LEU 51 HD13 LEU 51 18.634 4.272 10.920 341 HD21 LEU 51 HD21 LEU 51 20.656 6.399 13.340 342 HD22 LEU 51 HD22 LEU 51 19.105 7.164 12.997 343 HD23 LEU 51 HD23 LEU 51 20.579 7.784 12.252 344 H TRP 52 HN TRP 52 23.562 4.994 12.197 345 HA TRP 52 HA TRP 52 25.873 4.089 10.837 346 HB2 TRP 52 HB2 TRP 52 24.972 3.845 13.704 347 HB3 TRP 52 HB1 TRP 52 26.507 3.194 13.139 348 HD1 TRP 52 HD1 TRP 52 24.924 6.341 14.355 349 HE1 TRP 52 HE1 TRP 52 26.604 8.286 14.217 350 HE3 TRP 52 HE3 TRP 52 28.539 4.092 11.524 351 HZ2 TRP 52 HZ2 TRP 52 29.127 8.799 13.061 352 HZ3 TRP 52 HZ3 TRP 52 30.554 5.379 10.946 353 HH2 TRP 52 HH2 TRP 52 30.841 7.684 11.699 354 HA PRO 53 HA PRO 53 24.136 -0.345 12.257 355 HB2 PRO 53 HB2 PRO 53 21.295 0.322 11.643 356 HB3 PRO 53 HB1 PRO 53 21.957 -0.763 12.871 357 HG2 PRO 53 HG2 PRO 53 21.011 1.629 13.549 358 HG3 PRO 53 HG1 PRO 53 22.468 0.974 14.322 359 HD2 PRO 53 HD2 PRO 53 22.217 3.089 12.231 360 HD3 PRO 53 HD1 PRO 53 23.366 2.958 13.576 Start of MODEL 8 1 H1 GLU 1 HT1 GLU 1 -18.517 -13.810 8.991 2 H2 GLU 1 HT2 GLU 1 -17.478 -13.936 7.632 3 H3 GLU 1 HT3 GLU 1 -17.417 -15.118 8.876 4 HA GLU 1 HA GLU 1 -19.804 -15.567 8.347 5 HB2 GLU 1 HB2 GLU 1 -18.936 -14.051 5.876 6 HB3 GLU 1 HB1 GLU 1 -20.429 -14.967 6.026 7 HG2 GLU 1 HG2 GLU 1 -21.461 -13.253 6.965 8 HG3 GLU 1 HG1 GLU 1 -20.201 -13.096 8.188 9 H GLN 2 HN GLN 2 -20.255 -17.279 6.691 10 HA GLN 2 HA GLN 2 -17.767 -18.726 6.081 11 HB2 GLN 2 HB2 GLN 2 -19.158 -20.769 6.111 12 HB3 GLN 2 HB1 GLN 2 -19.193 -19.910 7.644 13 HG2 GLN 2 HG2 GLN 2 -21.322 -19.358 5.641 14 HG3 GLN 2 HG1 GLN 2 -21.383 -20.857 6.567 15 HE21 GLN 2 HE21 GLN 2 -22.504 -17.815 6.483 16 HE22 GLN 2 HE22 GLN 2 -22.786 -17.541 8.164 17 H ALA 3 HN ALA 3 -20.750 -17.505 4.754 18 HA ALA 3 HA ALA 3 -20.839 -18.882 2.333 19 HB1 ALA 3 HB1 ALA 3 -21.912 -16.589 1.565 20 HB2 ALA 3 HB2 ALA 3 -21.891 -16.279 3.301 21 HB3 ALA 3 HB3 ALA 3 -22.749 -17.683 2.666 22 HA PRO 4 HA PRO 4 -18.296 -15.287 0.278 23 HB2 PRO 4 HB2 PRO 4 -16.902 -13.693 2.030 24 HB3 PRO 4 HB1 PRO 4 -18.477 -13.278 1.345 25 HG2 PRO 4 HG2 PRO 4 -17.821 -14.449 4.018 26 HG3 PRO 4 HG1 PRO 4 -19.003 -13.193 3.603 27 HD2 PRO 4 HD2 PRO 4 -19.746 -15.730 4.072 28 HD3 PRO 4 HD1 PRO 4 -20.562 -14.732 2.851 29 H GLY 5 HN GLY 5 -15.836 -14.794 0.195 30 HA2 GLY 5 HA2 GLY 5 -14.489 -17.282 0.807 31 HA3 GLY 5 HA1 GLY 5 -13.841 -15.946 -0.132 32 H THR 6 HN THR 6 -12.024 -15.271 0.776 33 HA THR 6 HA THR 6 -12.036 -14.700 3.656 34 HB THR 6 HB THR 6 -10.872 -16.847 3.285 35 HG1 THR 6 HG1 THR 6 -10.116 -15.568 4.962 36 HG21 THR 6 HG21 THR 6 -8.725 -16.916 2.153 37 HG22 THR 6 HG22 THR 6 -8.938 -15.245 1.629 38 HG23 THR 6 HG23 THR 6 -10.023 -16.502 1.033 39 H ALA 7 HN ALA 7 -9.360 -13.801 3.777 40 HA ALA 7 HA ALA 7 -7.994 -12.034 3.305 41 HB1 ALA 7 HB1 ALA 7 -7.699 -11.432 1.161 42 HB2 ALA 7 HB2 ALA 7 -9.409 -11.077 0.917 43 HB3 ALA 7 HB3 ALA 7 -8.831 -12.741 0.825 44 HA PRO 8 HA PRO 8 -10.720 -8.993 5.161 45 HB2 PRO 8 HB2 PRO 8 -8.839 -7.538 6.394 46 HB3 PRO 8 HB1 PRO 8 -9.274 -9.155 6.963 47 HG2 PRO 8 HG2 PRO 8 -6.932 -8.294 5.313 48 HG3 PRO 8 HG1 PRO 8 -6.989 -9.444 6.660 49 HD2 PRO 8 HD2 PRO 8 -6.983 -10.169 4.007 50 HD3 PRO 8 HD1 PRO 8 -7.648 -11.169 5.312 51 H CYS 9 HN CYS 9 -10.942 -8.397 2.724 52 HA CYS 9 HA CYS 9 -9.964 -5.671 2.421 53 HB2 CYS 9 HB2 CYS 9 -9.717 -7.923 0.480 54 HB3 CYS 9 HB1 CYS 9 -9.963 -6.295 -0.140 55 H SER 10 HN SER 10 -11.279 -4.311 1.066 56 HA SER 10 HA SER 10 -13.805 -5.230 0.090 57 HB2 SER 10 HB2 SER 10 -13.995 -3.276 2.374 58 HB3 SER 10 HB1 SER 10 -15.280 -4.227 1.629 59 HG SER 10 HG SER 10 -14.593 -5.061 3.669 60 H ARG 11 HN ARG 11 -12.052 -2.365 1.265 61 HA ARG 11 HA ARG 11 -11.889 -1.143 -1.251 62 HB2 ARG 11 HB2 ARG 11 -14.450 -0.953 -0.311 63 HB3 ARG 11 HB1 ARG 11 -13.747 0.545 0.284 64 HG2 ARG 11 HG2 ARG 11 -14.314 1.355 -1.719 65 HG3 ARG 11 HG1 ARG 11 -12.861 0.528 -2.283 66 HD2 ARG 11 HD2 ARG 11 -14.110 -0.728 -3.621 67 HD3 ARG 11 HD1 ARG 11 -14.948 -1.382 -2.215 68 HE ARG 11 HE ARG 11 -16.152 1.028 -2.692 69 HH11 ARG 11 HH11 ARG 11 -15.594 -1.873 -4.549 70 HH12 ARG 11 HH12 ARG 11 -17.023 -1.684 -5.508 71 HH21 ARG 11 HH21 ARG 11 -18.031 1.280 -3.953 72 HH22 ARG 11 HH22 ARG 11 -18.406 0.106 -5.171 73 H GLY 12 HN GLY 12 -9.903 -0.377 -0.843 74 HA2 GLY 12 HA2 GLY 12 -8.838 1.709 -0.036 75 HA3 GLY 12 HA1 GLY 12 -9.583 1.373 1.519 76 H SER 13 HN SER 13 -8.027 -0.993 -0.579 77 HA SER 13 HA SER 13 -5.706 -1.088 1.192 78 HB2 SER 13 HB2 SER 13 -6.918 -2.743 2.290 79 HB3 SER 13 HB1 SER 13 -7.700 -3.297 0.810 80 HG SER 13 HG SER 13 -5.798 -4.284 0.198 81 H SER 14 HN SER 14 -3.858 -2.010 0.259 82 HA SER 14 HA SER 14 -3.836 -1.925 -2.616 83 HB2 SER 14 HB2 SER 14 -1.327 -2.361 -2.228 84 HB3 SER 14 HB1 SER 14 -1.988 -0.829 -1.657 85 HG SER 14 HG SER 14 -0.826 -1.628 0.020 86 H TRP 15 HN TRP 15 -2.698 -3.595 -3.880 87 HA TRP 15 HA TRP 15 -3.410 -6.271 -2.899 88 HB2 TRP 15 HB2 TRP 15 -4.581 -5.949 -4.893 89 HB3 TRP 15 HB1 TRP 15 -3.270 -5.042 -5.634 90 HD1 TRP 15 HD1 TRP 15 -1.757 -6.336 -7.261 91 HE1 TRP 15 HE1 TRP 15 -1.472 -8.808 -7.917 92 HE3 TRP 15 HE3 TRP 15 -4.775 -8.475 -3.730 93 HZ2 TRP 15 HZ2 TRP 15 -2.401 -11.324 -7.052 94 HZ3 TRP 15 HZ3 TRP 15 -5.025 -10.920 -3.716 95 HH2 TRP 15 HH2 TRP 15 -3.861 -12.316 -5.346 96 H SER 16 HN SER 16 -1.954 -8.062 -3.515 97 HA SER 16 HA SER 16 0.818 -7.224 -3.862 98 HB2 SER 16 HB2 SER 16 -0.021 -7.913 -1.430 99 HB3 SER 16 HB1 SER 16 0.283 -9.531 -2.062 100 HG SER 16 HG SER 16 2.209 -7.484 -2.303 101 H ALA 17 HN ALA 17 2.135 -8.615 -5.008 102 HA ALA 17 HA ALA 17 0.727 -10.810 -6.372 103 HB1 ALA 17 HB1 ALA 17 2.874 -10.435 -7.931 104 HB2 ALA 17 HB2 ALA 17 2.713 -8.812 -7.262 105 HB3 ALA 17 HB3 ALA 17 1.367 -9.544 -8.135 106 H ASP 18 HN ASP 18 3.377 -10.039 -4.305 107 HA ASP 18 HA ASP 18 5.178 -12.076 -4.768 108 HB2 ASP 18 HB2 ASP 18 5.625 -11.926 -2.253 109 HB3 ASP 18 HB1 ASP 18 5.791 -10.439 -3.181 110 H LEU 19 HN LEU 19 2.095 -12.196 -3.095 111 HA LEU 19 HA LEU 19 2.153 -15.100 -3.245 112 HB2 LEU 19 HB2 LEU 19 1.160 -15.002 -0.792 113 HB3 LEU 19 HB1 LEU 19 2.879 -15.158 -1.093 114 HG LEU 19 HG LEU 19 2.958 -12.594 -0.891 115 HD11 LEU 19 HD11 LEU 19 0.552 -12.839 0.824 116 HD12 LEU 19 HD12 LEU 19 0.309 -12.670 -0.914 117 HD13 LEU 19 HD13 LEU 19 1.203 -11.436 -0.025 118 HD21 LEU 19 HD21 LEU 19 2.623 -12.950 1.740 119 HD22 LEU 19 HD22 LEU 19 4.029 -13.547 0.858 120 HD23 LEU 19 HD23 LEU 19 2.692 -14.636 1.227 121 H ASP 20 HN ASP 20 0.658 -12.757 -4.397 122 HA ASP 20 HA ASP 20 -1.478 -12.103 -4.878 123 HB2 ASP 20 HB2 ASP 20 -1.393 -15.046 -4.888 124 HB3 ASP 20 HB1 ASP 20 -3.013 -14.365 -4.772 125 H LYS 21 HN LYS 21 -1.697 -10.865 -2.933 126 HA LYS 21 HA LYS 21 -4.055 -11.461 -1.506 127 HB2 LYS 21 HB2 LYS 21 -1.595 -12.466 -0.368 128 HB3 LYS 21 HB1 LYS 21 -2.332 -11.280 0.701 129 HG2 LYS 21 HG2 LYS 21 -3.842 -13.609 -0.451 130 HG3 LYS 21 HG1 LYS 21 -2.988 -13.672 1.093 131 HD2 LYS 21 HD2 LYS 21 -4.520 -11.336 1.193 132 HD3 LYS 21 HD1 LYS 21 -5.574 -12.551 0.465 133 HE2 LYS 21 HE2 LYS 21 -5.831 -12.562 2.874 134 HE3 LYS 21 HE1 LYS 21 -5.088 -14.069 2.336 135 HZ1 LYS 21 HZ1 LYS 21 -3.711 -13.558 4.045 136 HZ2 LYS 21 HZ2 LYS 21 -3.945 -11.888 3.908 137 HZ3 LYS 21 HZ3 LYS 21 -2.912 -12.687 2.832 138 H CYS 22 HN CYS 22 -4.941 -9.580 -0.972 139 HA CYS 22 HA CYS 22 -3.400 -7.161 -1.232 140 HB2 CYS 22 HB2 CYS 22 -5.594 -6.040 -0.779 141 HB3 CYS 22 HB1 CYS 22 -5.622 -7.149 -2.146 142 H MET 23 HN MET 23 -3.620 -5.406 0.413 143 HA MET 23 HA MET 23 -4.120 -6.137 3.126 144 HB2 MET 23 HB2 MET 23 -1.535 -6.654 2.128 145 HB3 MET 23 HB1 MET 23 -1.393 -5.221 3.135 146 HG2 MET 23 HG2 MET 23 -2.976 -7.392 4.306 147 HG3 MET 23 HG1 MET 23 -1.275 -7.770 4.038 148 HE1 MET 23 HE1 MET 23 -0.846 -7.405 7.499 149 HE2 MET 23 HE2 MET 23 0.518 -6.859 6.525 150 HE3 MET 23 HE3 MET 23 -0.505 -8.176 5.951 151 H ASP 24 HN ASP 24 -4.645 -4.389 4.292 152 HA ASP 24 HA ASP 24 -4.944 -1.883 3.071 153 HB2 ASP 24 HB2 ASP 24 -6.299 -2.691 4.991 154 HB3 ASP 24 HB1 ASP 24 -4.896 -2.487 6.035 155 H CYS 25 HN CYS 25 -3.935 0.129 3.533 156 HA CYS 25 HA CYS 25 -1.108 0.008 3.581 157 HB2 CYS 25 HB2 CYS 25 -2.994 1.876 2.815 158 HB3 CYS 25 HB1 CYS 25 -2.238 2.629 4.214 159 H ALA 26 HN ALA 26 -3.460 0.196 6.074 160 HA ALA 26 HA ALA 26 -2.181 1.596 8.083 161 HB1 ALA 26 HB1 ALA 26 -3.937 -0.844 8.293 162 HB2 ALA 26 HB2 ALA 26 -4.443 0.845 8.350 163 HB3 ALA 26 HB3 ALA 26 -3.470 0.172 9.658 164 H SER 27 HN SER 27 -1.391 -1.509 6.760 165 HA SER 27 HA SER 27 0.015 -2.655 8.881 166 HB2 SER 27 HB2 SER 27 -0.403 -4.051 7.027 167 HB3 SER 27 HB1 SER 27 0.292 -2.895 5.891 168 HG SER 27 HG SER 27 1.826 -4.136 7.917 169 H CYS 28 HN CYS 28 1.177 -0.504 6.301 170 HA CYS 28 HA CYS 28 3.792 -0.344 7.509 171 HB2 CYS 28 HB2 CYS 28 2.797 1.273 5.171 172 HB3 CYS 28 HB1 CYS 28 4.461 0.872 5.580 173 H ARG 29 HN ARG 29 2.157 0.538 9.387 174 HA ARG 29 HA ARG 29 1.414 3.242 9.323 175 HB2 ARG 29 HB2 ARG 29 1.381 3.073 11.804 176 HB3 ARG 29 HB1 ARG 29 0.513 1.770 11.004 177 HG2 ARG 29 HG2 ARG 29 1.649 0.496 12.466 178 HG3 ARG 29 HG1 ARG 29 2.925 0.620 11.252 179 HD2 ARG 29 HD2 ARG 29 3.910 2.491 12.455 180 HD3 ARG 29 HD1 ARG 29 2.610 2.430 13.645 181 HE ARG 29 HE ARG 29 3.661 -0.057 13.758 182 HH11 ARG 29 HH11 ARG 29 5.069 3.131 13.955 183 HH12 ARG 29 HH12 ARG 29 6.363 2.630 14.992 184 HH21 ARG 29 HH21 ARG 29 5.361 -0.716 15.123 185 HH22 ARG 29 HH22 ARG 29 6.528 0.448 15.655 186 H ALA 30 HN ALA 30 4.475 1.695 9.900 187 HA ALA 30 HA ALA 30 5.662 4.311 10.557 188 HB1 ALA 30 HB1 ALA 30 7.234 1.855 11.034 189 HB2 ALA 30 HB2 ALA 30 5.831 2.110 12.072 190 HB3 ALA 30 HB3 ALA 30 7.103 3.328 11.997 191 H ARG 31 HN ARG 31 6.468 1.249 8.905 192 HA ARG 31 HA ARG 31 7.596 2.774 6.694 193 HB2 ARG 31 HB2 ARG 31 9.169 1.024 8.535 194 HB3 ARG 31 HB1 ARG 31 9.595 1.052 6.830 195 HG2 ARG 31 HG2 ARG 31 10.872 2.801 7.329 196 HG3 ARG 31 HG1 ARG 31 9.370 3.721 7.450 197 HD2 ARG 31 HD2 ARG 31 9.254 3.197 9.843 198 HD3 ARG 31 HD1 ARG 31 10.763 2.295 9.715 199 HE ARG 31 HE ARG 31 11.921 4.279 9.679 200 HH11 ARG 31 HH11 ARG 31 8.517 4.924 9.248 201 HH12 ARG 31 HH12 ARG 31 8.691 6.636 9.435 202 HH21 ARG 31 HH21 ARG 31 12.150 6.531 9.923 203 HH22 ARG 31 HH22 ARG 31 10.752 7.549 9.817 204 HA PRO 32 HA PRO 32 5.979 -0.453 4.183 205 HB2 PRO 32 HB2 PRO 32 7.895 -0.777 2.273 206 HB3 PRO 32 HB1 PRO 32 6.796 0.606 2.322 207 HG2 PRO 32 HG2 PRO 32 9.625 0.398 3.276 208 HG3 PRO 32 HG1 PRO 32 8.840 1.713 2.381 209 HD2 PRO 32 HD2 PRO 32 9.262 1.839 5.042 210 HD3 PRO 32 HD1 PRO 32 7.841 2.577 4.275 211 H HIS 33 HN HIS 33 6.219 -2.662 3.502 212 HA HIS 33 HA HIS 33 8.482 -4.244 3.986 213 HB2 HIS 33 HB2 HIS 33 7.530 -3.534 6.374 214 HB3 HIS 33 HB1 HIS 33 6.457 -4.895 6.073 215 HD1 HIS 33 HD1 HIS 33 7.850 -7.193 5.378 216 HD2 HIS 33 HD2 HIS 33 9.869 -4.260 7.518 217 HE1 HIS 33 HE1 HIS 33 9.841 -8.350 6.389 218 HE2 HIS 33 HE2 HIS 33 11.000 -6.575 7.751 219 H SER 34 HN SER 34 6.560 -3.976 1.969 220 HA SER 34 HA SER 34 5.961 -6.651 1.402 221 HB2 SER 34 HB2 SER 34 3.987 -5.319 3.026 222 HB3 SER 34 HB1 SER 34 3.297 -5.719 1.452 223 HG SER 34 HG SER 34 4.020 -7.361 3.516 224 H ASP 35 HN ASP 35 5.118 -6.932 -0.685 225 HA ASP 35 HA ASP 35 5.796 -5.001 -2.565 226 HB2 ASP 35 HB2 ASP 35 4.345 -7.574 -2.601 227 HB3 ASP 35 HB1 ASP 35 4.004 -6.495 -3.951 228 H PHE 36 HN PHE 36 2.589 -5.845 -1.284 229 HA PHE 36 HA PHE 36 1.080 -4.094 -2.841 230 HB2 PHE 36 HB2 PHE 36 -0.638 -4.279 -1.090 231 HB3 PHE 36 HB1 PHE 36 0.063 -5.847 -1.472 232 HD1 PHE 36 HD1 PHE 36 0.428 -3.021 0.928 233 HD2 PHE 36 HD2 PHE 36 0.781 -7.207 0.245 234 HE1 PHE 36 HE1 PHE 36 0.942 -3.363 3.309 235 HE2 PHE 36 HE2 PHE 36 1.294 -7.556 2.626 236 HZ PHE 36 HZ PHE 36 1.375 -5.633 4.161 237 H CYS 37 HN CYS 37 3.063 -3.493 -0.044 238 HA CYS 37 HA CYS 37 1.972 -0.935 0.585 239 HB2 CYS 37 HB2 CYS 37 3.354 -2.449 2.113 240 HB3 CYS 37 HB1 CYS 37 4.766 -1.856 1.245 241 H LEU 38 HN LEU 38 4.520 -2.086 -1.529 242 HA LEU 38 HA LEU 38 5.827 0.337 -2.028 243 HB2 LEU 38 HB2 LEU 38 5.569 -2.263 -3.429 244 HB3 LEU 38 HB1 LEU 38 6.129 -0.905 -4.387 245 HG LEU 38 HG LEU 38 8.039 -2.101 -3.566 246 HD11 LEU 38 HD11 LEU 38 9.257 -0.326 -2.754 247 HD12 LEU 38 HD12 LEU 38 7.943 0.249 -1.730 248 HD13 LEU 38 HD13 LEU 38 7.875 0.498 -3.474 249 HD21 LEU 38 HD21 LEU 38 6.493 -2.117 -1.056 250 HD22 LEU 38 HD22 LEU 38 8.235 -1.900 -0.891 251 HD23 LEU 38 HD23 LEU 38 7.597 -3.320 -1.721 252 H GLY 39 HN GLY 39 2.820 -0.954 -3.243 253 HA2 GLY 39 HA2 GLY 39 2.606 1.056 -5.328 254 HA3 GLY 39 HA1 GLY 39 1.418 -0.180 -4.943 255 H CYS 40 HN CYS 40 1.416 0.528 -2.083 256 HA CYS 40 HA CYS 40 -0.524 2.665 -2.259 257 HB2 CYS 40 HB2 CYS 40 -0.903 0.644 -0.853 258 HB3 CYS 40 HB1 CYS 40 0.432 1.150 0.178 259 H ALA 41 HN ALA 41 2.489 2.087 -0.447 260 HA ALA 41 HA ALA 41 2.658 4.611 0.749 261 HB1 ALA 41 HB1 ALA 41 4.780 2.601 0.033 262 HB2 ALA 41 HB2 ALA 41 4.020 2.871 1.602 263 HB3 ALA 41 HB3 ALA 41 5.117 4.079 0.934 264 H ALA 42 HN ALA 42 2.582 6.463 -0.356 265 HA ALA 42 HA ALA 42 3.905 6.676 -2.948 266 HB1 ALA 42 HB1 ALA 42 2.768 8.880 -3.069 267 HB2 ALA 42 HB2 ALA 42 2.059 8.557 -1.488 268 HB3 ALA 42 HB3 ALA 42 1.661 7.524 -2.861 269 H ALA 43 HN ALA 43 6.074 6.602 -2.134 270 HA ALA 43 HA ALA 43 8.052 7.534 -1.505 271 HB1 ALA 43 HB1 ALA 43 6.652 10.189 -1.734 272 HB2 ALA 43 HB2 ALA 43 7.246 9.275 -3.120 273 HB3 ALA 43 HB3 ALA 43 8.376 9.859 -1.899 274 HA PRO 44 HA PRO 44 6.768 7.684 2.906 275 HB2 PRO 44 HB2 PRO 44 9.580 6.773 3.162 276 HB3 PRO 44 HB1 PRO 44 8.112 6.115 3.888 277 HG2 PRO 44 HG2 PRO 44 9.329 4.863 1.866 278 HG3 PRO 44 HG1 PRO 44 7.561 4.896 2.000 279 HD2 PRO 44 HD2 PRO 44 9.358 6.472 0.207 280 HD3 PRO 44 HD1 PRO 44 7.760 5.775 -0.125 281 HA PRO 45 HA PRO 45 10.377 10.706 3.749 282 HB2 PRO 45 HB2 PRO 45 12.315 11.088 1.943 283 HB3 PRO 45 HB1 PRO 45 12.336 9.696 3.034 284 HG2 PRO 45 HG2 PRO 45 11.517 9.840 0.162 285 HG3 PRO 45 HG1 PRO 45 12.454 8.590 0.999 286 HD2 PRO 45 HD2 PRO 45 9.762 8.411 0.432 287 HD3 PRO 45 HD1 PRO 45 10.579 7.511 1.723 288 H ALA 46 HN ALA 46 11.430 12.820 2.556 289 HA ALA 46 HA ALA 46 9.221 14.344 1.712 290 HB1 ALA 46 HB1 ALA 46 11.268 15.888 0.929 291 HB2 ALA 46 HB2 ALA 46 12.124 14.792 2.015 292 HB3 ALA 46 HB3 ALA 46 10.759 15.737 2.610 293 HA PRO 47 HA PRO 47 9.405 12.915 -2.575 294 HB2 PRO 47 HB2 PRO 47 7.034 13.949 -3.342 295 HB3 PRO 47 HB1 PRO 47 7.150 12.472 -2.378 296 HG2 PRO 47 HG2 PRO 47 6.561 15.271 -1.493 297 HG3 PRO 47 HG1 PRO 47 5.782 13.756 -1.002 298 HD2 PRO 47 HD2 PRO 47 7.677 15.005 0.499 299 HD3 PRO 47 HD1 PRO 47 7.441 13.245 0.505 300 H PHE 48 HN PHE 48 9.455 13.959 -4.668 301 HA PHE 48 HA PHE 48 10.326 16.752 -4.466 302 HB2 PHE 48 HB2 PHE 48 11.382 14.499 -5.807 303 HB3 PHE 48 HB1 PHE 48 10.809 15.599 -7.057 304 HD1 PHE 48 HD2 PHE 48 11.400 18.198 -6.325 305 HD2 PHE 48 HD1 PHE 48 13.614 14.691 -5.366 306 HE1 PHE 48 HE2 PHE 48 13.433 19.558 -6.060 307 HE2 PHE 48 HE1 PHE 48 15.650 16.045 -5.098 308 HZ PHE 48 HZ PHE 48 15.562 18.482 -5.445 309 H ARG 49 HN ARG 49 9.367 18.372 -5.588 310 HA ARG 49 HA ARG 49 6.893 17.684 -7.012 311 HB2 ARG 49 HB2 ARG 49 7.744 19.976 -5.332 312 HB3 ARG 49 HB1 ARG 49 6.678 20.341 -6.682 313 HG2 ARG 49 HG2 ARG 49 5.206 19.989 -4.937 314 HG3 ARG 49 HG1 ARG 49 5.219 18.428 -5.759 315 HD2 ARG 49 HD2 ARG 49 6.238 17.380 -4.035 316 HD3 ARG 49 HD1 ARG 49 7.237 18.779 -3.640 317 HE ARG 49 HE ARG 49 4.465 19.147 -2.996 318 HH11 ARG 49 HH11 ARG 49 7.496 17.833 -1.868 319 HH12 ARG 49 HH12 ARG 49 7.062 17.937 -0.195 320 HH21 ARG 49 HH21 ARG 49 3.894 19.286 -0.795 321 HH22 ARG 49 HH22 ARG 49 5.017 18.763 0.414 322 H LEU 50 HN LEU 50 10.006 19.159 -7.384 323 HA LEU 50 HA LEU 50 11.130 19.930 -9.204 324 HB2 LEU 50 HB2 LEU 50 9.211 18.052 -10.239 325 HB3 LEU 50 HB1 LEU 50 9.435 19.359 -11.385 326 HG LEU 50 HG LEU 50 11.872 18.091 -10.242 327 HD11 LEU 50 HD11 LEU 50 11.769 16.155 -11.455 328 HD12 LEU 50 HD12 LEU 50 10.623 16.817 -12.622 329 HD13 LEU 50 HD13 LEU 50 10.071 16.340 -11.016 330 HD21 LEU 50 HD21 LEU 50 12.501 18.413 -12.722 331 HD22 LEU 50 HD22 LEU 50 12.354 19.839 -11.694 332 HD23 LEU 50 HD23 LEU 50 11.049 19.411 -12.801 333 H LEU 51 HN LEU 51 9.142 21.568 -7.829 334 HA LEU 51 HA LEU 51 8.346 23.377 -10.011 335 HB2 LEU 51 HB2 LEU 51 6.952 22.413 -7.709 336 HB3 LEU 51 HB1 LEU 51 7.141 24.149 -7.558 337 HG LEU 51 HG LEU 51 6.097 24.433 -9.785 338 HD11 LEU 51 HD11 LEU 51 6.709 22.247 -10.713 339 HD12 LEU 51 HD12 LEU 51 4.978 22.559 -10.845 340 HD13 LEU 51 HD13 LEU 51 5.586 21.469 -9.599 341 HD21 LEU 51 HD21 LEU 51 4.474 24.791 -8.249 342 HD22 LEU 51 HD22 LEU 51 4.740 23.243 -7.446 343 HD23 LEU 51 HD23 LEU 51 3.817 23.310 -8.947 344 H TRP 52 HN TRP 52 7.942 25.682 -8.545 345 HA TRP 52 HA TRP 52 9.007 27.527 -7.749 346 HB2 TRP 52 HB2 TRP 52 11.052 25.689 -6.507 347 HB3 TRP 52 HB1 TRP 52 10.564 27.292 -5.968 348 HD1 TRP 52 HD1 TRP 52 10.279 24.031 -4.724 349 HE1 TRP 52 HE1 TRP 52 8.106 23.615 -3.410 350 HE3 TRP 52 HE3 TRP 52 7.549 28.022 -6.385 351 HZ2 TRP 52 HZ2 TRP 52 5.570 24.820 -3.114 352 HZ3 TRP 52 HZ3 TRP 52 5.258 28.318 -5.537 353 HH2 TRP 52 HH2 TRP 52 4.291 26.749 -3.936 354 HA PRO 53 HA PRO 53 12.022 27.371 -11.218 355 HB2 PRO 53 HB2 PRO 53 11.358 29.809 -12.213 356 HB3 PRO 53 HB1 PRO 53 10.470 28.333 -12.612 357 HG2 PRO 53 HG2 PRO 53 9.806 30.463 -10.614 358 HG3 PRO 53 HG1 PRO 53 8.739 29.637 -11.765 359 HD2 PRO 53 HD2 PRO 53 8.859 28.957 -9.148 360 HD3 PRO 53 HD1 PRO 53 8.532 27.770 -10.427 Start of MODEL 9 1 H1 GLU 1 HT1 GLU 1 -14.513 -18.279 -13.309 2 H2 GLU 1 HT2 GLU 1 -13.223 -19.060 -12.491 3 H3 GLU 1 HT3 GLU 1 -13.989 -19.829 -13.821 4 HA GLU 1 HA GLU 1 -11.787 -18.807 -14.252 5 HB2 GLU 1 HB2 GLU 1 -13.953 -19.244 -15.799 6 HB3 GLU 1 HB1 GLU 1 -13.781 -17.509 -16.022 7 HG2 GLU 1 HG2 GLU 1 -12.263 -17.913 -17.573 8 HG3 GLU 1 HG1 GLU 1 -11.209 -18.556 -16.315 9 H GLN 2 HN GLN 2 -11.090 -16.660 -15.378 10 HA GLN 2 HA GLN 2 -12.221 -14.231 -14.421 11 HB2 GLN 2 HB2 GLN 2 -10.624 -15.523 -12.561 12 HB3 GLN 2 HB1 GLN 2 -9.534 -14.351 -13.292 13 HG2 GLN 2 HG2 GLN 2 -11.504 -12.693 -12.879 14 HG3 GLN 2 HG1 GLN 2 -12.011 -13.901 -11.700 15 HE21 GLN 2 HE21 GLN 2 -9.082 -12.173 -12.717 16 HE22 GLN 2 HE22 GLN 2 -8.486 -11.895 -11.120 17 H ALA 3 HN ALA 3 -10.424 -12.400 -14.702 18 HA ALA 3 HA ALA 3 -8.337 -12.749 -16.524 19 HB1 ALA 3 HB1 ALA 3 -10.987 -12.614 -17.736 20 HB2 ALA 3 HB2 ALA 3 -9.448 -13.123 -18.429 21 HB3 ALA 3 HB3 ALA 3 -9.865 -11.410 -18.369 22 HA PRO 4 HA PRO 4 -9.725 -7.994 -16.389 23 HB2 PRO 4 HB2 PRO 4 -11.602 -8.322 -14.095 24 HB3 PRO 4 HB1 PRO 4 -11.677 -7.200 -15.458 25 HG2 PRO 4 HG2 PRO 4 -13.256 -9.340 -15.380 26 HG3 PRO 4 HG1 PRO 4 -12.523 -8.806 -16.904 27 HD2 PRO 4 HD2 PRO 4 -11.792 -11.103 -15.150 28 HD3 PRO 4 HD1 PRO 4 -11.733 -10.966 -16.918 29 H GLY 5 HN GLY 5 -9.896 -9.886 -13.371 30 HA2 GLY 5 HA2 GLY 5 -8.264 -10.001 -11.701 31 HA3 GLY 5 HA1 GLY 5 -7.400 -8.687 -12.485 32 H THR 6 HN THR 6 -7.334 -8.294 -9.986 33 HA THR 6 HA THR 6 -7.836 -6.868 -8.289 34 HB THR 6 HB THR 6 -9.690 -5.544 -10.278 35 HG1 THR 6 HG1 THR 6 -6.933 -5.126 -9.771 36 HG21 THR 6 HG21 THR 6 -9.413 -4.960 -7.625 37 HG22 THR 6 HG22 THR 6 -9.941 -3.836 -8.877 38 HG23 THR 6 HG23 THR 6 -8.249 -3.872 -8.382 39 H ALA 7 HN ALA 7 -9.188 -6.900 -6.559 40 HA ALA 7 HA ALA 7 -11.922 -7.900 -6.968 41 HB1 ALA 7 HB1 ALA 7 -11.400 -9.095 -4.653 42 HB2 ALA 7 HB2 ALA 7 -9.765 -9.082 -5.312 43 HB3 ALA 7 HB3 ALA 7 -11.070 -9.865 -6.203 44 HA PRO 8 HA PRO 8 -12.953 -4.622 -4.179 45 HB2 PRO 8 HB2 PRO 8 -15.460 -5.307 -3.527 46 HB3 PRO 8 HB1 PRO 8 -15.036 -4.809 -5.170 47 HG2 PRO 8 HG2 PRO 8 -15.449 -7.561 -4.069 48 HG3 PRO 8 HG1 PRO 8 -15.982 -6.883 -5.618 49 HD2 PRO 8 HD2 PRO 8 -13.753 -8.466 -5.305 50 HD3 PRO 8 HD1 PRO 8 -13.972 -7.300 -6.625 51 H CYS 9 HN CYS 9 -11.263 -6.323 -2.862 52 HA CYS 9 HA CYS 9 -12.510 -7.390 -0.510 53 HB2 CYS 9 HB2 CYS 9 -10.165 -7.866 0.199 54 HB3 CYS 9 HB1 CYS 9 -10.581 -8.546 -1.371 55 H SER 10 HN SER 10 -13.521 -5.465 0.293 56 HA SER 10 HA SER 10 -13.680 -3.711 1.732 57 HB2 SER 10 HB2 SER 10 -12.008 -5.242 3.000 58 HB3 SER 10 HB1 SER 10 -10.792 -4.070 2.491 59 HG SER 10 HG SER 10 -13.162 -3.425 3.914 60 H ARG 11 HN ARG 11 -13.671 -1.594 1.310 61 HA ARG 11 HA ARG 11 -12.159 -0.549 -0.843 62 HB2 ARG 11 HB2 ARG 11 -14.419 0.223 0.602 63 HB3 ARG 11 HB1 ARG 11 -13.244 1.495 0.908 64 HG2 ARG 11 HG2 ARG 11 -13.097 2.071 -1.345 65 HG3 ARG 11 HG1 ARG 11 -13.803 0.543 -1.875 66 HD2 ARG 11 HD2 ARG 11 -15.740 1.633 -2.025 67 HD3 ARG 11 HD1 ARG 11 -15.759 1.644 -0.262 68 HE ARG 11 HE ARG 11 -15.237 3.873 -2.013 69 HH11 ARG 11 HH11 ARG 11 -14.850 2.589 1.211 70 HH12 ARG 11 HH12 ARG 11 -14.648 4.146 1.940 71 HH21 ARG 11 HH21 ARG 11 -14.972 5.920 -1.054 72 HH22 ARG 11 HH22 ARG 11 -14.718 6.036 0.656 73 H GLY 12 HN GLY 12 -10.240 0.447 -0.898 74 HA2 GLY 12 HA2 GLY 12 -8.488 1.792 -0.104 75 HA3 GLY 12 HA1 GLY 12 -9.143 1.647 1.520 76 H SER 13 HN SER 13 -7.900 -0.582 -0.974 77 HA SER 13 HA SER 13 -5.850 -1.502 0.861 78 HB2 SER 13 HB2 SER 13 -7.699 -2.945 1.488 79 HB3 SER 13 HB1 SER 13 -7.991 -3.359 -0.201 80 HG SER 13 HG SER 13 -5.915 -4.334 -0.229 81 H SER 14 HN SER 14 -4.061 -2.251 -0.169 82 HA SER 14 HA SER 14 -4.045 -2.010 -3.053 83 HB2 SER 14 HB2 SER 14 -1.717 -1.729 -2.917 84 HB3 SER 14 HB1 SER 14 -2.321 -0.931 -1.464 85 HG SER 14 HG SER 14 -1.134 -3.492 -1.686 86 H TRP 15 HN TRP 15 -2.301 -3.592 -4.082 87 HA TRP 15 HA TRP 15 -3.171 -6.312 -3.372 88 HB2 TRP 15 HB2 TRP 15 -3.885 -5.978 -5.563 89 HB3 TRP 15 HB1 TRP 15 -2.489 -4.991 -5.976 90 HD1 TRP 15 HD1 TRP 15 -0.500 -6.175 -7.136 91 HE1 TRP 15 HE1 TRP 15 0.006 -8.602 -7.825 92 HE3 TRP 15 HE3 TRP 15 -4.340 -8.528 -4.714 93 HZ2 TRP 15 HZ2 TRP 15 -1.079 -11.168 -7.396 94 HZ3 TRP 15 HZ3 TRP 15 -4.536 -10.971 -4.909 95 HH2 TRP 15 HH2 TRP 15 -2.937 -12.264 -6.223 96 H SER 16 HN SER 16 -1.563 -8.047 -3.739 97 HA SER 16 HA SER 16 1.207 -7.206 -3.626 98 HB2 SER 16 HB2 SER 16 1.182 -9.147 -1.672 99 HB3 SER 16 HB1 SER 16 1.251 -7.410 -1.381 100 HG SER 16 HG SER 16 -0.690 -9.131 -0.750 101 H ALA 17 HN ALA 17 2.665 -8.725 -4.370 102 HA ALA 17 HA ALA 17 1.452 -11.055 -5.678 103 HB1 ALA 17 HB1 ALA 17 3.948 -9.481 -6.228 104 HB2 ALA 17 HB2 ALA 17 2.555 -9.749 -7.277 105 HB3 ALA 17 HB3 ALA 17 3.672 -11.071 -6.941 106 H ASP 18 HN ASP 18 3.529 -10.182 -3.101 107 HA ASP 18 HA ASP 18 5.299 -12.299 -2.928 108 HB2 ASP 18 HB2 ASP 18 3.922 -10.672 -0.799 109 HB3 ASP 18 HB1 ASP 18 5.105 -11.914 -0.398 110 H LEU 19 HN LEU 19 1.880 -12.209 -2.208 111 HA LEU 19 HA LEU 19 1.872 -15.106 -1.979 112 HB2 LEU 19 HB2 LEU 19 0.206 -14.692 0.046 113 HB3 LEU 19 HB1 LEU 19 1.930 -14.910 0.281 114 HG LEU 19 HG LEU 19 2.156 -12.403 0.294 115 HD11 LEU 19 HD11 LEU 19 -0.760 -12.657 -0.095 116 HD12 LEU 19 HD12 LEU 19 0.352 -11.396 -0.624 117 HD13 LEU 19 HD13 LEU 19 -0.216 -11.426 1.045 118 HD21 LEU 19 HD21 LEU 19 2.043 -13.861 2.332 119 HD22 LEU 19 HD22 LEU 19 0.327 -13.470 2.434 120 HD23 LEU 19 HD23 LEU 19 1.532 -12.191 2.580 121 H ASP 20 HN ASP 20 0.855 -12.908 -3.774 122 HA ASP 20 HA ASP 20 -1.028 -12.310 -4.921 123 HB2 ASP 20 HB2 ASP 20 -0.842 -15.188 -4.765 124 HB3 ASP 20 HB1 ASP 20 -2.526 -14.690 -4.899 125 H LYS 21 HN LYS 21 -1.827 -10.884 -3.298 126 HA LYS 21 HA LYS 21 -4.509 -11.340 -2.603 127 HB2 LYS 21 HB2 LYS 21 -2.629 -12.386 -0.732 128 HB3 LYS 21 HB1 LYS 21 -3.408 -10.994 0.006 129 HG2 LYS 21 HG2 LYS 21 -5.090 -13.045 -1.348 130 HG3 LYS 21 HG1 LYS 21 -4.425 -13.387 0.251 131 HD2 LYS 21 HD2 LYS 21 -5.381 -11.041 0.851 132 HD3 LYS 21 HD1 LYS 21 -6.384 -11.285 -0.580 133 HE2 LYS 21 HE2 LYS 21 -6.957 -13.562 0.470 134 HE3 LYS 21 HE1 LYS 21 -6.302 -12.881 1.958 135 HZ1 LYS 21 HZ1 LYS 21 -8.860 -12.606 1.045 136 HZ2 LYS 21 HZ2 LYS 21 -8.152 -11.113 0.684 137 HZ3 LYS 21 HZ3 LYS 21 -8.138 -11.693 2.273 138 H CYS 22 HN CYS 22 -5.234 -9.577 -0.921 139 HA CYS 22 HA CYS 22 -3.799 -7.106 -1.634 140 HB2 CYS 22 HB2 CYS 22 -5.957 -5.946 -1.378 141 HB3 CYS 22 HB1 CYS 22 -6.043 -7.214 -2.595 142 H MET 23 HN MET 23 -3.377 -5.581 -0.059 143 HA MET 23 HA MET 23 -4.047 -6.293 2.687 144 HB2 MET 23 HB2 MET 23 -1.561 -6.665 1.736 145 HB3 MET 23 HB1 MET 23 -1.434 -4.982 2.227 146 HG2 MET 23 HG2 MET 23 -0.897 -5.803 4.223 147 HG3 MET 23 HG1 MET 23 -2.626 -6.099 4.402 148 HE1 MET 23 HE1 MET 23 -0.871 -9.139 6.049 149 HE2 MET 23 HE2 MET 23 -1.074 -7.395 6.220 150 HE3 MET 23 HE3 MET 23 0.401 -8.045 5.503 151 H ASP 24 HN ASP 24 -4.937 -4.693 3.818 152 HA ASP 24 HA ASP 24 -5.573 -2.222 2.667 153 HB2 ASP 24 HB2 ASP 24 -6.325 -1.575 4.932 154 HB3 ASP 24 HB1 ASP 24 -6.900 -3.176 4.473 155 H CYS 25 HN CYS 25 -4.878 -0.104 3.164 156 HA CYS 25 HA CYS 25 -2.109 0.271 3.194 157 HB2 CYS 25 HB2 CYS 25 -4.497 1.987 3.297 158 HB3 CYS 25 HB1 CYS 25 -3.063 2.694 4.033 159 H ALA 26 HN ALA 26 -4.424 0.083 5.793 160 HA ALA 26 HA ALA 26 -2.686 1.177 7.795 161 HB1 ALA 26 HB1 ALA 26 -4.395 0.480 9.379 162 HB2 ALA 26 HB2 ALA 26 -5.198 -0.460 8.121 163 HB3 ALA 26 HB3 ALA 26 -5.125 1.298 7.998 164 H SER 27 HN SER 27 -0.903 -0.342 6.975 165 HA SER 27 HA SER 27 -0.376 -2.254 8.961 166 HB2 SER 27 HB2 SER 27 -1.615 -3.267 6.451 167 HB3 SER 27 HB1 SER 27 -0.277 -4.196 7.127 168 HG SER 27 HG SER 27 -1.805 -5.008 8.332 169 H CYS 28 HN CYS 28 0.912 -0.058 7.627 170 HA CYS 28 HA CYS 28 3.476 -1.215 7.223 171 HB2 CYS 28 HB2 CYS 28 1.981 -1.275 4.972 172 HB3 CYS 28 HB1 CYS 28 2.699 0.324 4.822 173 H ARG 29 HN ARG 29 2.394 0.690 8.983 174 HA ARG 29 HA ARG 29 3.597 3.211 8.067 175 HB2 ARG 29 HB2 ARG 29 1.866 2.872 10.509 176 HB3 ARG 29 HB1 ARG 29 2.249 4.355 9.644 177 HG2 ARG 29 HG2 ARG 29 0.875 3.710 7.795 178 HG3 ARG 29 HG1 ARG 29 0.616 2.108 8.488 179 HD2 ARG 29 HD2 ARG 29 -1.264 2.987 9.329 180 HD3 ARG 29 HD1 ARG 29 -0.202 3.740 10.518 181 HE ARG 29 HE ARG 29 -0.534 5.283 8.114 182 HH11 ARG 29 HH11 ARG 29 -1.844 4.583 11.271 183 HH12 ARG 29 HH12 ARG 29 -2.668 6.100 11.404 184 HH21 ARG 29 HH21 ARG 29 -1.616 7.279 8.286 185 HH22 ARG 29 HH22 ARG 29 -2.539 7.631 9.709 186 H ALA 30 HN ALA 30 5.324 1.157 8.804 187 HA ALA 30 HA ALA 30 6.850 2.459 10.832 188 HB1 ALA 30 HB1 ALA 30 6.902 0.234 12.225 189 HB2 ALA 30 HB2 ALA 30 5.294 0.021 11.534 190 HB3 ALA 30 HB3 ALA 30 5.655 1.449 12.503 191 H ARG 31 HN ARG 31 6.346 -0.500 8.939 192 HA ARG 31 HA ARG 31 9.216 -0.489 8.336 193 HB2 ARG 31 HB2 ARG 31 7.652 -2.936 9.169 194 HB3 ARG 31 HB1 ARG 31 9.307 -2.944 8.576 195 HG2 ARG 31 HG2 ARG 31 9.757 -2.957 10.787 196 HG3 ARG 31 HG1 ARG 31 9.598 -1.212 10.582 197 HD2 ARG 31 HD2 ARG 31 8.164 -1.430 12.315 198 HD3 ARG 31 HD1 ARG 31 7.031 -1.850 11.032 199 HE ARG 31 HE ARG 31 8.468 -4.102 12.095 200 HH11 ARG 31 HH11 ARG 31 5.664 -2.058 12.469 201 HH12 ARG 31 HH12 ARG 31 4.754 -3.252 13.331 202 HH21 ARG 31 HH21 ARG 31 7.272 -5.673 13.229 203 HH22 ARG 31 HH22 ARG 31 5.667 -5.304 13.763 204 HA PRO 32 HA PRO 32 6.969 -0.971 4.397 205 HB2 PRO 32 HB2 PRO 32 8.714 0.390 2.879 206 HB3 PRO 32 HB1 PRO 32 7.557 1.219 3.928 207 HG2 PRO 32 HG2 PRO 32 10.460 0.650 4.388 208 HG3 PRO 32 HG1 PRO 32 9.547 2.135 4.714 209 HD2 PRO 32 HD2 PRO 32 10.164 0.279 6.629 210 HD3 PRO 32 HD1 PRO 32 8.754 1.351 6.715 211 H HIS 33 HN HIS 33 7.270 -3.161 4.071 212 HA HIS 33 HA HIS 33 9.486 -3.899 2.386 213 HB2 HIS 33 HB2 HIS 33 10.272 -5.750 3.783 214 HB3 HIS 33 HB1 HIS 33 10.472 -4.211 4.615 215 HD1 HIS 33 HD1 HIS 33 10.544 -6.357 6.525 216 HD2 HIS 33 HD2 HIS 33 6.897 -4.937 5.128 217 HE1 HIS 33 HE1 HIS 33 8.849 -7.048 8.249 218 HE2 HIS 33 HE2 HIS 33 6.664 -6.103 7.425 219 H SER 34 HN SER 34 7.170 -3.873 1.357 220 HA SER 34 HA SER 34 6.515 -6.574 0.805 221 HB2 SER 34 HB2 SER 34 3.981 -5.990 1.509 222 HB3 SER 34 HB1 SER 34 5.106 -6.823 2.581 223 HG SER 34 HG SER 34 5.508 -4.910 3.630 224 H ASP 35 HN ASP 35 5.336 -6.793 -1.069 225 HA ASP 35 HA ASP 35 5.428 -4.780 -2.957 226 HB2 ASP 35 HB2 ASP 35 4.173 -7.424 -2.749 227 HB3 ASP 35 HB1 ASP 35 3.342 -6.331 -3.852 228 H PHE 36 HN PHE 36 2.685 -5.757 -0.926 229 HA PHE 36 HA PHE 36 0.803 -3.985 -2.010 230 HB2 PHE 36 HB2 PHE 36 -0.505 -4.390 -0.008 231 HB3 PHE 36 HB1 PHE 36 0.233 -5.896 -0.542 232 HD1 PHE 36 HD2 PHE 36 0.756 -3.076 1.832 233 HD2 PHE 36 HD1 PHE 36 1.409 -7.192 0.966 234 HE1 PHE 36 HE2 PHE 36 1.713 -3.393 4.076 235 HE2 PHE 36 HE1 PHE 36 2.365 -7.516 3.210 236 HZ PHE 36 HZ PHE 36 2.518 -5.615 4.768 237 H CYS 37 HN CYS 37 3.506 -3.411 0.016 238 HA CYS 37 HA CYS 37 2.516 -0.958 1.155 239 HB2 CYS 37 HB2 CYS 37 4.342 -2.593 2.082 240 HB3 CYS 37 HB1 CYS 37 5.425 -1.677 1.041 241 H LEU 38 HN LEU 38 4.604 -1.909 -1.518 242 HA LEU 38 HA LEU 38 5.613 0.598 -2.211 243 HB2 LEU 38 HB2 LEU 38 5.943 -1.901 -3.165 244 HB3 LEU 38 HB1 LEU 38 4.917 -1.240 -4.422 245 HG LEU 38 HG LEU 38 7.445 0.136 -3.544 246 HD11 LEU 38 HD11 LEU 38 8.184 -2.008 -4.240 247 HD12 LEU 38 HD12 LEU 38 8.456 -0.908 -5.592 248 HD13 LEU 38 HD13 LEU 38 7.082 -2.014 -5.617 249 HD21 LEU 38 HD21 LEU 38 5.423 0.488 -5.670 250 HD22 LEU 38 HD22 LEU 38 7.106 0.750 -6.125 251 HD23 LEU 38 HD23 LEU 38 6.392 1.686 -4.813 252 H GLY 39 HN GLY 39 2.492 -0.851 -2.779 253 HA2 GLY 39 HA2 GLY 39 1.676 1.097 -4.741 254 HA3 GLY 39 HA1 GLY 39 0.654 -0.116 -3.984 255 H CYS 40 HN CYS 40 1.081 0.559 -1.289 256 HA CYS 40 HA CYS 40 -0.759 2.713 -1.023 257 HB2 CYS 40 HB2 CYS 40 -0.678 0.817 0.557 258 HB3 CYS 40 HB1 CYS 40 0.911 1.346 1.098 259 H ALA 41 HN ALA 41 2.714 2.365 -0.442 260 HA ALA 41 HA ALA 41 3.146 4.905 0.681 261 HB1 ALA 41 HB1 ALA 41 5.324 4.321 0.739 262 HB2 ALA 41 HB2 ALA 41 5.330 3.768 -0.936 263 HB3 ALA 41 HB3 ALA 41 4.688 2.727 0.334 264 H ALA 42 HN ALA 42 3.019 6.852 -0.204 265 HA ALA 42 HA ALA 42 3.569 7.145 -3.078 266 HB1 ALA 42 HB1 ALA 42 1.488 8.881 -1.861 267 HB2 ALA 42 HB2 ALA 42 1.058 7.214 -2.246 268 HB3 ALA 42 HB3 ALA 42 1.644 8.289 -3.516 269 H ALA 43 HN ALA 43 3.203 8.827 0.028 270 HA ALA 43 HA ALA 43 5.303 10.704 -0.843 271 HB1 ALA 43 HB1 ALA 43 3.062 11.366 1.057 272 HB2 ALA 43 HB2 ALA 43 3.033 11.732 -0.668 273 HB3 ALA 43 HB3 ALA 43 4.252 12.471 0.371 274 HA PRO 44 HA PRO 44 7.126 8.565 2.751 275 HB2 PRO 44 HB2 PRO 44 9.680 9.355 2.210 276 HB3 PRO 44 HB1 PRO 44 8.915 7.953 1.455 277 HG2 PRO 44 HG2 PRO 44 9.269 10.724 0.383 278 HG3 PRO 44 HG1 PRO 44 9.484 9.169 -0.442 279 HD2 PRO 44 HD2 PRO 44 7.264 10.670 -0.759 280 HD3 PRO 44 HD1 PRO 44 7.216 8.895 -0.788 281 HA PRO 45 HA PRO 45 7.316 12.085 5.439 282 HB2 PRO 45 HB2 PRO 45 8.558 10.984 7.571 283 HB3 PRO 45 HB1 PRO 45 6.889 10.592 7.142 284 HG2 PRO 45 HG2 PRO 45 9.398 9.057 6.585 285 HG3 PRO 45 HG1 PRO 45 7.823 8.462 7.140 286 HD2 PRO 45 HD2 PRO 45 8.634 8.308 4.551 287 HD3 PRO 45 HD1 PRO 45 6.931 8.478 5.020 288 H ALA 46 HN ALA 46 8.845 13.470 6.603 289 HA ALA 46 HA ALA 46 11.577 13.269 5.511 290 HB1 ALA 46 HB1 ALA 46 9.682 15.532 5.617 291 HB2 ALA 46 HB2 ALA 46 10.937 15.154 4.437 292 HB3 ALA 46 HB3 ALA 46 11.369 15.902 5.975 293 HA PRO 47 HA PRO 47 13.115 13.412 9.640 294 HB2 PRO 47 HB2 PRO 47 15.458 14.739 9.318 295 HB3 PRO 47 HB1 PRO 47 15.212 13.081 8.756 296 HG2 PRO 47 HG2 PRO 47 15.102 15.641 7.208 297 HG3 PRO 47 HG1 PRO 47 15.850 14.096 6.764 298 HD2 PRO 47 HD2 PRO 47 13.431 14.871 5.822 299 HD3 PRO 47 HD1 PRO 47 13.845 13.169 6.109 300 H PHE 48 HN PHE 48 14.174 15.026 11.251 301 HA PHE 48 HA PHE 48 12.363 17.201 11.569 302 HB2 PHE 48 HB2 PHE 48 13.837 15.733 13.298 303 HB3 PHE 48 HB1 PHE 48 14.841 17.175 13.190 304 HD1 PHE 48 HD1 PHE 48 11.177 16.472 13.394 305 HD2 PHE 48 HD2 PHE 48 14.507 18.651 14.901 306 HE1 PHE 48 HE1 PHE 48 9.699 17.617 14.994 307 HE2 PHE 48 HE2 PHE 48 13.036 19.800 16.504 308 HZ PHE 48 HZ PHE 48 10.629 19.283 16.552 309 H ARG 49 HN ARG 49 13.840 19.276 12.572 310 HA ARG 49 HA ARG 49 14.908 21.187 11.957 311 HB2 ARG 49 HB2 ARG 49 16.676 19.130 11.423 312 HB3 ARG 49 HB1 ARG 49 16.639 20.021 9.907 313 HG2 ARG 49 HG2 ARG 49 17.143 22.093 11.183 314 HG3 ARG 49 HG1 ARG 49 17.327 21.101 12.631 315 HD2 ARG 49 HD2 ARG 49 19.034 19.763 11.285 316 HD3 ARG 49 HD1 ARG 49 18.999 21.099 10.135 317 HE ARG 49 HE ARG 49 19.470 22.336 12.489 318 HH11 ARG 49 HH11 ARG 49 20.983 19.634 10.880 319 HH12 ARG 49 HH12 ARG 49 22.545 19.941 11.560 320 HH21 ARG 49 HH21 ARG 49 21.527 22.742 13.385 321 HH22 ARG 49 HH22 ARG 49 22.855 21.705 12.982 322 H LEU 50 HN LEU 50 15.870 22.203 9.637 323 HA LEU 50 HA LEU 50 13.565 22.907 8.225 324 HB2 LEU 50 HB2 LEU 50 16.145 23.807 8.323 325 HB3 LEU 50 HB1 LEU 50 16.078 23.111 6.716 326 HG LEU 50 HG LEU 50 13.852 24.547 6.568 327 HD11 LEU 50 HD11 LEU 50 15.467 25.839 8.742 328 HD12 LEU 50 HD12 LEU 50 13.742 25.469 8.715 329 HD13 LEU 50 HD13 LEU 50 14.383 26.769 7.710 330 HD21 LEU 50 HD21 LEU 50 16.692 25.162 6.028 331 HD22 LEU 50 HD22 LEU 50 15.557 26.508 5.932 332 HD23 LEU 50 HD23 LEU 50 15.316 25.079 4.927 333 H LEU 51 HN LEU 51 13.079 22.533 5.942 334 HA LEU 51 HA LEU 51 13.680 19.755 5.190 335 HB2 LEU 51 HB2 LEU 51 11.626 20.161 3.637 336 HB3 LEU 51 HB1 LEU 51 11.395 19.792 5.333 337 HG LEU 51 HG LEU 51 9.925 21.603 4.393 338 HD11 LEU 51 HD11 LEU 51 10.994 23.191 6.422 339 HD12 LEU 51 HD12 LEU 51 11.380 21.530 6.871 340 HD13 LEU 51 HD13 LEU 51 9.708 21.994 6.560 341 HD21 LEU 51 HD21 LEU 51 11.006 23.876 4.300 342 HD22 LEU 51 HD22 LEU 51 11.385 22.791 2.964 343 HD23 LEU 51 HD23 LEU 51 12.560 23.046 4.252 344 H TRP 52 HN TRP 52 13.523 19.387 2.736 345 HA TRP 52 HA TRP 52 14.671 21.616 1.228 346 HB2 TRP 52 HB2 TRP 52 16.288 19.653 2.281 347 HB3 TRP 52 HB1 TRP 52 15.987 19.058 0.652 348 HD1 TRP 52 HD1 TRP 52 18.269 21.250 2.487 349 HE1 TRP 52 HE1 TRP 52 19.604 22.753 0.879 350 HE3 TRP 52 HE3 TRP 52 15.517 20.536 -1.761 351 HZ2 TRP 52 HZ2 TRP 52 19.503 23.532 -1.833 352 HZ3 TRP 52 HZ3 TRP 52 16.203 21.697 -3.820 353 HH2 TRP 52 HH2 TRP 52 18.155 23.163 -3.853 354 HA PRO 53 HA PRO 53 11.463 19.040 -1.058 355 HB2 PRO 53 HB2 PRO 53 9.806 21.114 -1.650 356 HB3 PRO 53 HB1 PRO 53 9.667 20.159 -0.169 357 HG2 PRO 53 HG2 PRO 53 10.955 22.829 -0.587 358 HG3 PRO 53 HG1 PRO 53 9.911 22.286 0.740 359 HD2 PRO 53 HD2 PRO 53 12.600 22.413 0.974 360 HD3 PRO 53 HD1 PRO 53 11.631 21.180 1.809 Start of MODEL 10 1 H1 GLU 1 HT1 GLU 1 -5.835 -9.569 -7.663 2 H2 GLU 1 HT2 GLU 1 -6.248 -8.517 -8.957 3 H3 GLU 1 HT3 GLU 1 -5.387 -9.969 -9.269 4 HA GLU 1 HA GLU 1 -8.185 -9.600 -8.492 5 HB2 GLU 1 HB2 GLU 1 -6.890 -11.280 -10.643 6 HB3 GLU 1 HB1 GLU 1 -8.591 -10.859 -10.496 7 HG2 GLU 1 HG2 GLU 1 -8.120 -9.269 -11.983 8 HG3 GLU 1 HG1 GLU 1 -7.432 -8.402 -10.611 9 H GLN 2 HN GLN 2 -5.484 -11.880 -8.550 10 HA GLN 2 HA GLN 2 -5.090 -13.791 -7.382 11 HB2 GLN 2 HB2 GLN 2 -6.211 -12.376 -5.528 12 HB3 GLN 2 HB1 GLN 2 -7.628 -13.373 -5.826 13 HG2 GLN 2 HG2 GLN 2 -5.775 -15.292 -5.555 14 HG3 GLN 2 HG1 GLN 2 -5.072 -14.045 -4.526 15 HE21 GLN 2 HE21 GLN 2 -6.951 -12.917 -3.189 16 HE22 GLN 2 HE22 GLN 2 -7.934 -14.031 -2.307 17 H ALA 3 HN ALA 3 -8.655 -13.658 -7.486 18 HA ALA 3 HA ALA 3 -8.959 -15.483 -9.596 19 HB1 ALA 3 HB1 ALA 3 -9.054 -17.539 -8.681 20 HB2 ALA 3 HB2 ALA 3 -9.757 -16.951 -7.174 21 HB3 ALA 3 HB3 ALA 3 -8.020 -16.820 -7.447 22 HA PRO 4 HA PRO 4 -13.137 -14.131 -9.225 23 HB2 PRO 4 HB2 PRO 4 -14.558 -16.227 -10.188 24 HB3 PRO 4 HB1 PRO 4 -13.563 -15.194 -11.221 25 HG2 PRO 4 HG2 PRO 4 -12.935 -17.884 -10.066 26 HG3 PRO 4 HG1 PRO 4 -12.633 -17.272 -11.702 27 HD2 PRO 4 HD2 PRO 4 -10.704 -17.381 -9.801 28 HD3 PRO 4 HD1 PRO 4 -10.736 -16.131 -11.061 29 H GLY 5 HN GLY 5 -13.617 -13.901 -7.067 30 HA2 GLY 5 HA2 GLY 5 -15.064 -16.150 -5.854 31 HA3 GLY 5 HA1 GLY 5 -13.761 -15.400 -4.945 32 H THR 6 HN THR 6 -15.586 -13.312 -6.969 33 HA THR 6 HA THR 6 -17.059 -11.633 -6.546 34 HB THR 6 HB THR 6 -18.044 -12.976 -4.067 35 HG1 THR 6 HG1 THR 6 -19.171 -14.472 -5.338 36 HG21 THR 6 HG21 THR 6 -19.062 -10.898 -5.255 37 HG22 THR 6 HG22 THR 6 -20.111 -12.171 -4.632 38 HG23 THR 6 HG23 THR 6 -19.736 -12.103 -6.353 39 H ALA 7 HN ALA 7 -16.891 -9.683 -5.586 40 HA ALA 7 HA ALA 7 -16.073 -8.026 -4.259 41 HB1 ALA 7 HB1 ALA 7 -15.965 -8.605 -1.769 42 HB2 ALA 7 HB2 ALA 7 -16.598 -10.182 -2.240 43 HB3 ALA 7 HB3 ALA 7 -17.533 -8.723 -2.571 44 HA PRO 8 HA PRO 8 -11.797 -9.945 -4.497 45 HB2 PRO 8 HB2 PRO 8 -11.293 -7.686 -6.313 46 HB3 PRO 8 HB1 PRO 8 -10.996 -9.409 -6.558 47 HG2 PRO 8 HG2 PRO 8 -12.950 -8.108 -7.866 48 HG3 PRO 8 HG1 PRO 8 -13.125 -9.798 -7.357 49 HD2 PRO 8 HD2 PRO 8 -14.221 -7.313 -6.089 50 HD3 PRO 8 HD1 PRO 8 -15.006 -8.886 -6.345 51 H CYS 9 HN CYS 9 -12.391 -8.738 -2.263 52 HA CYS 9 HA CYS 9 -11.731 -7.301 -0.624 53 HB2 CYS 9 HB2 CYS 9 -9.223 -7.270 -2.314 54 HB3 CYS 9 HB1 CYS 9 -9.328 -6.684 -0.657 55 H SER 10 HN SER 10 -13.318 -6.060 -2.512 56 HA SER 10 HA SER 10 -12.254 -3.704 -3.613 57 HB2 SER 10 HB2 SER 10 -14.649 -4.952 -3.796 58 HB3 SER 10 HB1 SER 10 -15.075 -3.621 -2.721 59 HG SER 10 HG SER 10 -15.314 -2.733 -4.669 60 H ARG 11 HN ARG 11 -11.165 -2.284 -2.392 61 HA ARG 11 HA ARG 11 -12.501 -0.618 -0.565 62 HB2 ARG 11 HB2 ARG 11 -11.070 -1.262 1.462 63 HB3 ARG 11 HB1 ARG 11 -12.442 -2.292 1.077 64 HG2 ARG 11 HG2 ARG 11 -11.046 -3.968 0.163 65 HG3 ARG 11 HG1 ARG 11 -9.644 -2.897 0.165 66 HD2 ARG 11 HD2 ARG 11 -9.142 -3.940 2.091 67 HD3 ARG 11 HD1 ARG 11 -10.334 -2.842 2.783 68 HE ARG 11 HE ARG 11 -11.752 -5.040 1.931 69 HH11 ARG 11 HH11 ARG 11 -9.141 -4.436 4.167 70 HH12 ARG 11 HH12 ARG 11 -9.566 -5.750 5.213 71 HH21 ARG 11 HH21 ARG 11 -12.313 -6.768 3.305 72 HH22 ARG 11 HH22 ARG 11 -11.365 -7.075 4.722 73 H GLY 12 HN GLY 12 -10.652 0.575 0.863 74 HA2 GLY 12 HA2 GLY 12 -8.992 1.839 -1.084 75 HA3 GLY 12 HA1 GLY 12 -9.016 2.180 0.638 76 H SER 13 HN SER 13 -8.544 -1.016 0.607 77 HA SER 13 HA SER 13 -5.885 -0.928 1.420 78 HB2 SER 13 HB2 SER 13 -5.931 -3.329 1.374 79 HB3 SER 13 HB1 SER 13 -7.536 -2.784 1.857 80 HG SER 13 HG SER 13 -6.733 -3.645 -0.725 81 H SER 14 HN SER 14 -4.504 -2.903 0.070 82 HA SER 14 HA SER 14 -4.325 -2.073 -2.697 83 HB2 SER 14 HB2 SER 14 -2.471 -1.222 -0.646 84 HB3 SER 14 HB1 SER 14 -1.645 -2.163 -1.887 85 HG SER 14 HG SER 14 -1.735 -0.422 -3.044 86 H TRP 15 HN TRP 15 -3.935 -3.730 -4.008 87 HA TRP 15 HA TRP 15 -3.878 -6.369 -3.148 88 HB2 TRP 15 HB2 TRP 15 -4.547 -6.112 -5.358 89 HB3 TRP 15 HB1 TRP 15 -3.243 -4.995 -5.733 90 HD1 TRP 15 HD1 TRP 15 -1.090 -5.985 -6.801 91 HE1 TRP 15 HE1 TRP 15 -0.357 -8.348 -7.505 92 HE3 TRP 15 HE3 TRP 15 -4.829 -8.690 -4.599 93 HZ2 TRP 15 HZ2 TRP 15 -1.245 -11.002 -7.167 94 HZ3 TRP 15 HZ3 TRP 15 -4.815 -11.136 -4.841 95 HH2 TRP 15 HH2 TRP 15 -3.059 -12.268 -6.102 96 H SER 16 HN SER 16 -2.124 -7.983 -3.502 97 HA SER 16 HA SER 16 0.545 -6.882 -3.119 98 HB2 SER 16 HB2 SER 16 -0.315 -9.260 -1.511 99 HB3 SER 16 HB1 SER 16 0.997 -8.125 -1.198 100 HG SER 16 HG SER 16 -1.787 -7.650 -0.942 101 H ALA 17 HN ALA 17 2.049 -7.836 -4.345 102 HA ALA 17 HA ALA 17 1.268 -10.209 -5.865 103 HB1 ALA 17 HB1 ALA 17 3.605 -9.519 -6.976 104 HB2 ALA 17 HB2 ALA 17 3.128 -7.958 -6.309 105 HB3 ALA 17 HB3 ALA 17 2.065 -8.795 -7.439 106 H ASP 18 HN ASP 18 3.362 -9.241 -3.304 107 HA ASP 18 HA ASP 18 5.444 -11.056 -3.478 108 HB2 ASP 18 HB2 ASP 18 5.174 -9.195 -1.792 109 HB3 ASP 18 HB1 ASP 18 4.089 -10.257 -0.900 110 H LEU 19 HN LEU 19 2.149 -11.537 -2.362 111 HA LEU 19 HA LEU 19 2.585 -14.421 -2.456 112 HB2 LEU 19 HB2 LEU 19 1.224 -14.642 -0.324 113 HB3 LEU 19 HB1 LEU 19 2.886 -14.111 -0.152 114 HG LEU 19 HG LEU 19 1.081 -11.854 -0.411 115 HD11 LEU 19 HD11 LEU 19 -0.567 -13.267 0.617 116 HD12 LEU 19 HD12 LEU 19 0.033 -12.123 1.818 117 HD13 LEU 19 HD13 LEU 19 0.589 -13.796 1.839 118 HD21 LEU 19 HD21 LEU 19 2.224 -11.623 2.010 119 HD22 LEU 19 HD22 LEU 19 3.038 -11.201 0.504 120 HD23 LEU 19 HD23 LEU 19 3.335 -12.767 1.258 121 H ASP 20 HN ASP 20 1.112 -12.257 -3.968 122 HA ASP 20 HA ASP 20 -0.931 -11.856 -4.915 123 HB2 ASP 20 HB2 ASP 20 -0.572 -14.818 -4.869 124 HB3 ASP 20 HB1 ASP 20 -2.121 -14.175 -5.408 125 H LYS 21 HN LYS 21 -1.740 -10.803 -2.985 126 HA LYS 21 HA LYS 21 -4.284 -11.755 -2.235 127 HB2 LYS 21 HB2 LYS 21 -2.018 -12.389 -0.438 128 HB3 LYS 21 HB1 LYS 21 -3.454 -11.732 0.335 129 HG2 LYS 21 HG2 LYS 21 -4.303 -13.728 -1.483 130 HG3 LYS 21 HG1 LYS 21 -2.957 -14.386 -0.550 131 HD2 LYS 21 HD2 LYS 21 -4.468 -13.094 1.357 132 HD3 LYS 21 HD1 LYS 21 -5.686 -13.769 0.275 133 HE2 LYS 21 HE2 LYS 21 -3.837 -15.815 0.589 134 HE3 LYS 21 HE1 LYS 21 -3.966 -15.098 2.195 135 HZ1 LYS 21 HZ1 LYS 21 -6.463 -15.278 1.833 136 HZ2 LYS 21 HZ2 LYS 21 -5.622 -16.715 2.129 137 HZ3 LYS 21 HZ3 LYS 21 -6.098 -16.323 0.554 138 H CYS 22 HN CYS 22 -5.520 -10.136 -1.393 139 HA CYS 22 HA CYS 22 -4.552 -7.487 -1.564 140 HB2 CYS 22 HB2 CYS 22 -6.756 -6.821 -0.760 141 HB3 CYS 22 HB1 CYS 22 -6.910 -8.096 -1.963 142 H MET 23 HN MET 23 -4.565 -5.878 0.161 143 HA MET 23 HA MET 23 -4.538 -6.631 2.892 144 HB2 MET 23 HB2 MET 23 -2.128 -7.106 1.485 145 HB3 MET 23 HB1 MET 23 -1.852 -5.701 2.504 146 HG2 MET 23 HG2 MET 23 -2.023 -6.882 4.427 147 HG3 MET 23 HG1 MET 23 -3.193 -8.019 3.757 148 HE1 MET 23 HE1 MET 23 -0.980 -9.567 5.535 149 HE2 MET 23 HE2 MET 23 -0.344 -7.923 5.487 150 HE3 MET 23 HE3 MET 23 0.664 -9.273 4.968 151 H ASP 24 HN ASP 24 -4.742 -4.877 4.187 152 HA ASP 24 HA ASP 24 -5.378 -2.394 3.074 153 HB2 ASP 24 HB2 ASP 24 -5.567 -3.574 5.585 154 HB3 ASP 24 HB1 ASP 24 -4.501 -2.197 5.845 155 H CYS 25 HN CYS 25 -4.332 -0.307 3.509 156 HA CYS 25 HA CYS 25 -1.521 -0.450 2.845 157 HB2 CYS 25 HB2 CYS 25 -3.190 2.030 3.269 158 HB3 CYS 25 HB1 CYS 25 -1.675 1.898 2.383 159 H ALA 26 HN ALA 26 -3.521 0.432 5.572 160 HA ALA 26 HA ALA 26 -1.354 1.616 7.061 161 HB1 ALA 26 HB1 ALA 26 -2.932 2.319 8.513 162 HB2 ALA 26 HB2 ALA 26 -3.781 0.773 8.504 163 HB3 ALA 26 HB3 ALA 26 -4.027 1.922 7.189 164 H SER 27 HN SER 27 0.243 0.120 7.390 165 HA SER 27 HA SER 27 0.080 -1.601 9.564 166 HB2 SER 27 HB2 SER 27 -1.238 -2.772 7.461 167 HB3 SER 27 HB1 SER 27 0.379 -3.453 7.300 168 HG SER 27 HG SER 27 -1.361 -4.414 8.822 169 H CYS 28 HN CYS 28 1.595 -0.880 6.489 170 HA CYS 28 HA CYS 28 4.109 -2.057 7.210 171 HB2 CYS 28 HB2 CYS 28 2.963 -0.721 4.841 172 HB3 CYS 28 HB1 CYS 28 4.696 -0.511 5.059 173 H ARG 29 HN ARG 29 3.576 -0.414 9.240 174 HA ARG 29 HA ARG 29 4.671 2.215 8.841 175 HB2 ARG 29 HB2 ARG 29 2.945 1.288 10.643 176 HB3 ARG 29 HB1 ARG 29 4.421 1.035 11.565 177 HG2 ARG 29 HG2 ARG 29 4.979 3.434 11.207 178 HG3 ARG 29 HG1 ARG 29 3.393 3.637 10.458 179 HD2 ARG 29 HD2 ARG 29 2.303 3.540 12.433 180 HD3 ARG 29 HD1 ARG 29 3.397 2.325 13.095 181 HE ARG 29 HE ARG 29 4.920 4.556 13.042 182 HH11 ARG 29 HH11 ARG 29 1.746 3.873 14.325 183 HH12 ARG 29 HH12 ARG 29 1.877 5.034 15.604 184 HH21 ARG 29 HH21 ARG 29 5.093 6.082 14.725 185 HH22 ARG 29 HH22 ARG 29 3.776 6.287 15.832 186 H ALA 30 HN ALA 30 6.068 -0.771 8.993 187 HA ALA 30 HA ALA 30 8.691 0.138 9.099 188 HB1 ALA 30 HB1 ALA 30 9.353 -0.844 11.339 189 HB2 ALA 30 HB2 ALA 30 7.636 -0.827 11.745 190 HB3 ALA 30 HB3 ALA 30 8.473 0.684 11.384 191 H ARG 31 HN ARG 31 6.431 -2.476 9.682 192 HA ARG 31 HA ARG 31 8.304 -4.594 9.366 193 HB2 ARG 31 HB2 ARG 31 5.307 -4.655 8.986 194 HB3 ARG 31 HB1 ARG 31 6.355 -6.044 9.243 195 HG2 ARG 31 HG2 ARG 31 5.995 -3.817 11.233 196 HG3 ARG 31 HG1 ARG 31 5.079 -5.326 11.252 197 HD2 ARG 31 HD2 ARG 31 7.625 -6.255 11.094 198 HD3 ARG 31 HD1 ARG 31 7.860 -4.785 12.037 199 HE ARG 31 HE ARG 31 6.553 -7.200 12.884 200 HH11 ARG 31 HH11 ARG 31 6.817 -3.760 13.404 201 HH12 ARG 31 HH12 ARG 31 6.262 -3.838 15.043 202 HH21 ARG 31 HH21 ARG 31 5.822 -7.306 15.038 203 HH22 ARG 31 HH22 ARG 31 5.698 -5.851 15.971 204 HA PRO 32 HA PRO 32 8.429 -4.122 4.878 205 HB2 PRO 32 HB2 PRO 32 10.591 -5.656 4.454 206 HB3 PRO 32 HB1 PRO 32 10.728 -4.040 5.158 207 HG2 PRO 32 HG2 PRO 32 10.764 -6.707 6.516 208 HG3 PRO 32 HG1 PRO 32 11.797 -5.294 6.799 209 HD2 PRO 32 HD2 PRO 32 9.631 -5.929 8.349 210 HD3 PRO 32 HD1 PRO 32 10.246 -4.278 8.144 211 H HIS 33 HN HIS 33 9.214 -6.142 3.229 212 HA HIS 33 HA HIS 33 8.563 -8.060 2.205 213 HB2 HIS 33 HB2 HIS 33 8.298 -8.726 5.067 214 HB3 HIS 33 HB1 HIS 33 7.336 -9.722 3.982 215 HD1 HIS 33 HD1 HIS 33 10.431 -9.834 5.581 216 HD2 HIS 33 HD2 HIS 33 9.239 -10.543 1.663 217 HE1 HIS 33 HE1 HIS 33 12.246 -11.253 4.572 218 HE2 HIS 33 HE2 HIS 33 11.549 -11.587 2.175 219 H SER 34 HN SER 34 6.978 -6.211 1.522 220 HA SER 34 HA SER 34 4.410 -7.434 1.294 221 HB2 SER 34 HB2 SER 34 4.750 -4.963 2.973 222 HB3 SER 34 HB1 SER 34 3.236 -5.282 2.123 223 HG SER 34 HG SER 34 4.485 -6.843 4.128 224 H ASP 35 HN ASP 35 3.375 -6.805 -0.535 225 HA ASP 35 HA ASP 35 4.730 -4.810 -2.162 226 HB2 ASP 35 HB2 ASP 35 3.172 -7.268 -2.766 227 HB3 ASP 35 HB1 ASP 35 3.109 -5.955 -3.939 228 H PHE 36 HN PHE 36 1.865 -5.307 -0.388 229 HA PHE 36 HA PHE 36 0.108 -3.689 -1.933 230 HB2 PHE 36 HB2 PHE 36 -1.269 -3.641 0.168 231 HB3 PHE 36 HB1 PHE 36 -0.861 -5.254 -0.404 232 HD1 PHE 36 HD1 PHE 36 -0.167 -2.709 2.153 233 HD2 PHE 36 HD2 PHE 36 0.513 -6.713 0.883 234 HE1 PHE 36 HE1 PHE 36 0.768 -3.248 4.366 235 HE2 PHE 36 HE2 PHE 36 1.449 -7.259 3.092 236 HZ PHE 36 HZ PHE 36 1.577 -5.526 4.837 237 H CYS 37 HN CYS 37 2.110 -3.054 0.927 238 HA CYS 37 HA CYS 37 1.335 -0.305 1.082 239 HB2 CYS 37 HB2 CYS 37 3.303 -0.155 2.679 240 HB3 CYS 37 HB1 CYS 37 2.034 -1.291 3.120 241 H LEU 38 HN LEU 38 3.713 -2.078 -0.681 242 HA LEU 38 HA LEU 38 5.604 -0.053 -1.138 243 HB2 LEU 38 HB2 LEU 38 6.075 -2.371 -1.650 244 HB3 LEU 38 HB1 LEU 38 4.794 -2.404 -2.847 245 HG LEU 38 HG LEU 38 6.921 -0.392 -3.276 246 HD11 LEU 38 HD11 LEU 38 8.537 -1.917 -2.873 247 HD12 LEU 38 HD12 LEU 38 8.103 -2.466 -4.492 248 HD13 LEU 38 HD13 LEU 38 7.448 -3.290 -3.077 249 HD21 LEU 38 HD21 LEU 38 6.447 -0.744 -5.517 250 HD22 LEU 38 HD22 LEU 38 4.879 -0.990 -4.746 251 HD23 LEU 38 HD23 LEU 38 5.847 -2.380 -5.238 252 H GLY 39 HN GLY 39 2.459 -0.653 -2.503 253 HA2 GLY 39 HA2 GLY 39 2.914 1.358 -4.594 254 HA3 GLY 39 HA1 GLY 39 1.552 0.252 -4.512 255 H CYS 40 HN CYS 40 0.756 0.675 -1.866 256 HA CYS 40 HA CYS 40 -0.824 3.003 -2.158 257 HB2 CYS 40 HB2 CYS 40 -1.016 0.762 -0.641 258 HB3 CYS 40 HB1 CYS 40 -0.481 1.921 0.570 259 H ALA 41 HN ALA 41 2.291 2.427 -0.754 260 HA ALA 41 HA ALA 41 2.496 4.492 1.087 261 HB1 ALA 41 HB1 ALA 41 4.424 2.963 -0.563 262 HB2 ALA 41 HB2 ALA 41 4.335 3.164 1.187 263 HB3 ALA 41 HB3 ALA 41 5.000 4.453 0.185 264 H ALA 42 HN ALA 42 3.787 4.628 -2.240 265 HA ALA 42 HA ALA 42 2.700 7.264 -2.650 266 HB1 ALA 42 HB1 ALA 42 4.551 8.037 -1.442 267 HB2 ALA 42 HB2 ALA 42 5.019 8.218 -3.132 268 HB3 ALA 42 HB3 ALA 42 5.638 6.864 -2.186 269 H ALA 43 HN ALA 43 2.172 7.437 -4.725 270 HA ALA 43 HA ALA 43 3.848 6.708 -6.875 271 HB1 ALA 43 HB1 ALA 43 2.753 4.782 -7.758 272 HB2 ALA 43 HB2 ALA 43 1.505 4.849 -6.514 273 HB3 ALA 43 HB3 ALA 43 3.164 4.436 -6.078 274 HA PRO 44 HA PRO 44 0.332 9.631 -7.752 275 HB2 PRO 44 HB2 PRO 44 1.876 11.584 -8.827 276 HB3 PRO 44 HB1 PRO 44 1.572 11.450 -7.091 277 HG2 PRO 44 HG2 PRO 44 3.954 10.558 -8.670 278 HG3 PRO 44 HG1 PRO 44 3.897 11.390 -7.105 279 HD2 PRO 44 HD2 PRO 44 4.306 8.722 -7.323 280 HD3 PRO 44 HD1 PRO 44 3.451 9.447 -5.948 281 HA PRO 45 HA PRO 45 0.632 7.814 -11.914 282 HB2 PRO 45 HB2 PRO 45 -2.011 8.027 -12.484 283 HB3 PRO 45 HB1 PRO 45 -1.346 6.721 -11.497 284 HG2 PRO 45 HG2 PRO 45 -2.704 9.244 -10.631 285 HG3 PRO 45 HG1 PRO 45 -2.912 7.594 -10.016 286 HD2 PRO 45 HD2 PRO 45 -1.395 9.438 -8.743 287 HD3 PRO 45 HD1 PRO 45 -1.015 7.704 -8.712 288 H ALA 46 HN ALA 46 1.816 9.632 -12.710 289 HA ALA 46 HA ALA 46 0.408 11.178 -14.611 290 HB1 ALA 46 HB1 ALA 46 0.121 12.289 -12.176 291 HB2 ALA 46 HB2 ALA 46 0.158 13.216 -13.676 292 HB3 ALA 46 HB3 ALA 46 1.617 13.065 -12.696 293 HA PRO 47 HA PRO 47 4.594 11.106 -16.104 294 HB2 PRO 47 HB2 PRO 47 4.266 12.537 -18.360 295 HB3 PRO 47 HB1 PRO 47 3.615 10.903 -18.186 296 HG2 PRO 47 HG2 PRO 47 2.219 13.537 -17.916 297 HG3 PRO 47 HG1 PRO 47 1.671 12.059 -18.727 298 HD2 PRO 47 HD2 PRO 47 0.863 12.791 -16.224 299 HD3 PRO 47 HD1 PRO 47 0.951 11.105 -16.769 300 H PHE 48 HN PHE 48 5.979 12.266 -14.873 301 HA PHE 48 HA PHE 48 5.821 15.199 -14.975 302 HB2 PHE 48 HB2 PHE 48 6.487 13.282 -12.881 303 HB3 PHE 48 HB1 PHE 48 7.706 14.542 -13.044 304 HD1 PHE 48 HD1 PHE 48 6.611 16.984 -13.354 305 HD2 PHE 48 HD2 PHE 48 4.808 13.673 -11.382 306 HE1 PHE 48 HE1 PHE 48 5.189 18.528 -12.072 307 HE2 PHE 48 HE2 PHE 48 3.381 15.211 -10.096 308 HZ PHE 48 HZ PHE 48 3.570 17.642 -10.441 309 H ARG 49 HN ARG 49 7.878 12.450 -15.616 310 HA ARG 49 HA ARG 49 10.025 14.244 -16.514 311 HB2 ARG 49 HB2 ARG 49 9.963 11.415 -15.558 312 HB3 ARG 49 HB1 ARG 49 11.231 11.900 -16.675 313 HG2 ARG 49 HG2 ARG 49 10.798 13.658 -14.346 314 HG3 ARG 49 HG1 ARG 49 11.467 12.059 -14.017 315 HD2 ARG 49 HD2 ARG 49 13.387 13.264 -14.383 316 HD3 ARG 49 HD1 ARG 49 13.063 12.652 -16.004 317 HE ARG 49 HE ARG 49 11.791 15.038 -15.983 318 HH11 ARG 49 HH11 ARG 49 15.044 14.062 -15.180 319 HH12 ARG 49 HH12 ARG 49 15.746 15.577 -15.640 320 HH21 ARG 49 HH21 ARG 49 12.713 17.031 -16.589 321 HH22 ARG 49 HH22 ARG 49 14.423 17.263 -16.439 322 H LEU 50 HN LEU 50 11.332 12.997 -18.387 323 HA LEU 50 HA LEU 50 9.439 11.995 -20.383 324 HB2 LEU 50 HB2 LEU 50 10.345 14.618 -20.395 325 HB3 LEU 50 HB1 LEU 50 11.390 13.813 -21.549 326 HG LEU 50 HG LEU 50 8.766 12.961 -22.140 327 HD11 LEU 50 HD11 LEU 50 7.374 14.724 -22.051 328 HD12 LEU 50 HD12 LEU 50 8.657 15.889 -22.380 329 HD13 LEU 50 HD13 LEU 50 8.444 15.251 -20.750 330 HD21 LEU 50 HD21 LEU 50 10.145 13.106 -23.950 331 HD22 LEU 50 HD22 LEU 50 10.881 14.615 -23.411 332 HD23 LEU 50 HD23 LEU 50 9.270 14.627 -24.129 333 H LEU 51 HN LEU 51 10.446 10.872 -22.155 334 HA LEU 51 HA LEU 51 13.236 10.084 -21.668 335 HB2 LEU 51 HB2 LEU 51 11.001 8.459 -21.222 336 HB3 LEU 51 HB1 LEU 51 11.662 7.909 -22.751 337 HG LEU 51 HG LEU 51 13.889 7.669 -21.614 338 HD11 LEU 51 HD11 LEU 51 12.541 7.632 -18.982 339 HD12 LEU 51 HD12 LEU 51 12.904 9.214 -19.671 340 HD13 LEU 51 HD13 LEU 51 14.202 8.050 -19.405 341 HD21 LEU 51 HD21 LEU 51 13.386 5.548 -20.693 342 HD22 LEU 51 HD22 LEU 51 12.222 5.813 -21.992 343 HD23 LEU 51 HD23 LEU 51 11.731 6.027 -20.312 344 H TRP 52 HN TRP 52 14.025 8.715 -23.599 345 HA TRP 52 HA TRP 52 14.138 8.272 -25.878 346 HB2 TRP 52 HB2 TRP 52 11.804 9.868 -25.938 347 HB3 TRP 52 HB1 TRP 52 12.933 10.585 -27.079 348 HD1 TRP 52 HD1 TRP 52 10.160 8.816 -27.653 349 HE1 TRP 52 HE1 TRP 52 10.353 6.910 -29.369 350 HE3 TRP 52 HE3 TRP 52 15.234 8.174 -27.592 351 HZ2 TRP 52 HZ2 TRP 52 12.385 5.342 -30.543 352 HZ3 TRP 52 HZ3 TRP 52 16.221 6.450 -29.041 353 HH2 TRP 52 HH2 TRP 52 14.824 5.064 -30.486 354 HA PRO 53 HA PRO 53 16.657 12.123 -26.806 355 HB2 PRO 53 HB2 PRO 53 15.995 14.567 -25.968 356 HB3 PRO 53 HB1 PRO 53 15.130 13.794 -27.302 357 HG2 PRO 53 HG2 PRO 53 14.302 14.163 -24.466 358 HG3 PRO 53 HG1 PRO 53 13.318 14.200 -25.939 359 HD2 PRO 53 HD2 PRO 53 13.602 12.035 -24.176 360 HD3 PRO 53 HD1 PRO 53 12.900 11.977 -25.803 Start of MODEL 11 1 H1 GLU 1 HT1 GLU 1 -14.200 9.325 -14.475 2 H2 GLU 1 HT2 GLU 1 -15.769 8.641 -14.350 3 H3 GLU 1 HT3 GLU 1 -15.108 8.998 -15.893 4 HA GLU 1 HA GLU 1 -14.941 6.716 -15.605 5 HB2 GLU 1 HB2 GLU 1 -12.525 8.422 -15.428 6 HB3 GLU 1 HB1 GLU 1 -12.273 6.706 -15.140 7 HG2 GLU 1 HG2 GLU 1 -13.918 7.266 -17.482 8 HG3 GLU 1 HG1 GLU 1 -12.288 7.930 -17.580 9 H GLN 2 HN GLN 2 -15.395 5.195 -14.165 10 HA GLN 2 HA GLN 2 -13.860 4.805 -11.799 11 HB2 GLN 2 HB2 GLN 2 -15.767 6.688 -11.423 12 HB3 GLN 2 HB1 GLN 2 -16.686 5.240 -11.041 13 HG2 GLN 2 HG2 GLN 2 -14.136 5.125 -9.751 14 HG3 GLN 2 HG1 GLN 2 -14.922 6.661 -9.386 15 HE21 GLN 2 HE21 GLN 2 -16.487 6.699 -7.907 16 HE22 GLN 2 HE22 GLN 2 -17.193 5.306 -7.166 17 H ALA 3 HN ALA 3 -13.652 2.673 -11.932 18 HA ALA 3 HA ALA 3 -15.925 1.052 -12.810 19 HB1 ALA 3 HB1 ALA 3 -13.351 0.946 -13.590 20 HB2 ALA 3 HB2 ALA 3 -14.450 -0.432 -13.652 21 HB3 ALA 3 HB3 ALA 3 -13.334 -0.255 -12.298 22 HA PRO 4 HA PRO 4 -16.679 -0.380 -8.688 23 HB2 PRO 4 HB2 PRO 4 -18.044 -2.646 -9.215 24 HB3 PRO 4 HB1 PRO 4 -18.732 -1.043 -9.504 25 HG2 PRO 4 HG2 PRO 4 -17.477 -2.943 -11.448 26 HG3 PRO 4 HG1 PRO 4 -18.948 -1.970 -11.627 27 HD2 PRO 4 HD2 PRO 4 -16.546 -1.251 -12.690 28 HD3 PRO 4 HD1 PRO 4 -17.774 -0.075 -12.185 29 H GLY 5 HN GLY 5 -16.668 -2.690 -7.525 30 HA2 GLY 5 HA2 GLY 5 -15.266 -4.861 -7.989 31 HA3 GLY 5 HA1 GLY 5 -13.949 -3.698 -7.934 32 H THR 6 HN THR 6 -16.747 -4.804 -6.034 33 HA THR 6 HA THR 6 -15.644 -3.827 -3.576 34 HB THR 6 HB THR 6 -18.048 -3.937 -3.823 35 HG1 THR 6 HG1 THR 6 -17.718 -4.232 -1.744 36 HG21 THR 6 HG21 THR 6 -17.675 -6.900 -4.163 37 HG22 THR 6 HG22 THR 6 -18.351 -5.764 -5.331 38 HG23 THR 6 HG23 THR 6 -19.220 -6.115 -3.836 39 H ALA 7 HN ALA 7 -15.571 -6.798 -5.341 40 HA ALA 7 HA ALA 7 -14.667 -8.436 -3.173 41 HB1 ALA 7 HB1 ALA 7 -15.560 -9.841 -4.683 42 HB2 ALA 7 HB2 ALA 7 -13.932 -9.829 -5.360 43 HB3 ALA 7 HB3 ALA 7 -15.181 -8.789 -6.046 44 HA PRO 8 HA PRO 8 -10.360 -8.084 -5.323 45 HB2 PRO 8 HB2 PRO 8 -10.067 -6.202 -7.270 46 HB3 PRO 8 HB1 PRO 8 -10.538 -7.875 -7.599 47 HG2 PRO 8 HG2 PRO 8 -12.251 -5.431 -7.384 48 HG3 PRO 8 HG1 PRO 8 -12.334 -6.756 -8.559 49 HD2 PRO 8 HD2 PRO 8 -14.005 -6.589 -6.444 50 HD3 PRO 8 HD1 PRO 8 -13.460 -8.145 -7.101 51 H CYS 9 HN CYS 9 -11.071 -6.867 -3.094 52 HA CYS 9 HA CYS 9 -10.431 -5.291 -1.583 53 HB2 CYS 9 HB2 CYS 9 -8.554 -4.166 -3.654 54 HB3 CYS 9 HB1 CYS 9 -8.384 -4.150 -1.901 55 H SER 10 HN SER 10 -9.982 -2.728 -1.487 56 HA SER 10 HA SER 10 -11.877 -1.395 -3.291 57 HB2 SER 10 HB2 SER 10 -11.847 -1.068 -0.281 58 HB3 SER 10 HB1 SER 10 -12.894 -0.204 -1.407 59 HG SER 10 HG SER 10 -14.183 -1.826 -0.986 60 H ARG 11 HN ARG 11 -11.816 1.125 -2.417 61 HA ARG 11 HA ARG 11 -9.248 2.032 -3.228 62 HB2 ARG 11 HB2 ARG 11 -11.706 3.128 -3.295 63 HB3 ARG 11 HB1 ARG 11 -11.077 3.922 -1.857 64 HG2 ARG 11 HG2 ARG 11 -9.960 5.359 -3.108 65 HG3 ARG 11 HG1 ARG 11 -9.089 4.038 -3.890 66 HD2 ARG 11 HD2 ARG 11 -10.103 4.749 -5.759 67 HD3 ARG 11 HD1 ARG 11 -11.514 3.903 -5.124 68 HE ARG 11 HE ARG 11 -12.513 5.927 -4.730 69 HH11 ARG 11 HH11 ARG 11 -9.115 6.437 -5.343 70 HH12 ARG 11 HH12 ARG 11 -9.261 8.161 -5.426 71 HH21 ARG 11 HH21 ARG 11 -12.706 8.194 -4.840 72 HH22 ARG 11 HH22 ARG 11 -11.299 9.159 -5.140 73 H GLY 12 HN GLY 12 -7.500 2.522 -2.060 74 HA2 GLY 12 HA2 GLY 12 -6.605 3.645 -0.065 75 HA3 GLY 12 HA1 GLY 12 -7.825 2.789 0.866 76 H SER 13 HN SER 13 -7.560 0.239 -0.265 77 HA SER 13 HA SER 13 -5.184 -0.648 1.105 78 HB2 SER 13 HB2 SER 13 -6.054 -2.943 0.371 79 HB3 SER 13 HB1 SER 13 -7.092 -2.014 1.452 80 HG SER 13 HG SER 13 -8.546 -1.910 -0.062 81 H SER 14 HN SER 14 -4.192 -2.738 -0.188 82 HA SER 14 HA SER 14 -3.666 -2.103 -2.947 83 HB2 SER 14 HB2 SER 14 -1.601 -1.797 -0.790 84 HB3 SER 14 HB1 SER 14 -1.119 -2.249 -2.425 85 HG SER 14 HG SER 14 -1.316 -0.234 -2.938 86 H TRP 15 HN TRP 15 -2.960 -3.837 -4.136 87 HA TRP 15 HA TRP 15 -3.310 -6.422 -2.917 88 HB2 TRP 15 HB2 TRP 15 -4.229 -6.394 -5.041 89 HB3 TRP 15 HB1 TRP 15 -2.951 -5.381 -5.698 90 HD1 TRP 15 HD1 TRP 15 -0.894 -6.576 -6.799 91 HE1 TRP 15 HE1 TRP 15 -0.370 -9.028 -7.378 92 HE3 TRP 15 HE3 TRP 15 -4.618 -8.856 -4.138 93 HZ2 TRP 15 HZ2 TRP 15 -1.398 -11.584 -6.784 94 HZ3 TRP 15 HZ3 TRP 15 -4.780 -11.308 -4.199 95 HH2 TRP 15 HH2 TRP 15 -3.201 -12.645 -5.496 96 H SER 16 HN SER 16 -1.704 -8.196 -3.364 97 HA SER 16 HA SER 16 1.049 -7.266 -3.405 98 HB2 SER 16 HB2 SER 16 0.387 -9.409 -1.448 99 HB3 SER 16 HB1 SER 16 1.648 -8.178 -1.381 100 HG SER 16 HG SER 16 -0.279 -7.984 0.072 101 H ALA 17 HN ALA 17 2.242 -8.412 -4.775 102 HA ALA 17 HA ALA 17 1.159 -10.905 -5.834 103 HB1 ALA 17 HB1 ALA 17 2.234 -10.442 -7.761 104 HB2 ALA 17 HB2 ALA 17 3.674 -9.842 -6.939 105 HB3 ALA 17 HB3 ALA 17 2.258 -8.804 -7.109 106 H ASP 18 HN ASP 18 3.625 -9.791 -3.710 107 HA ASP 18 HA ASP 18 5.578 -11.743 -3.949 108 HB2 ASP 18 HB2 ASP 18 5.387 -9.621 -2.398 109 HB3 ASP 18 HB1 ASP 18 4.786 -10.790 -1.226 110 H LEU 19 HN LEU 19 2.423 -11.911 -2.450 111 HA LEU 19 HA LEU 19 2.726 -14.795 -2.205 112 HB2 LEU 19 HB2 LEU 19 1.567 -14.573 0.113 113 HB3 LEU 19 HB1 LEU 19 3.307 -14.396 -0.015 114 HG LEU 19 HG LEU 19 2.102 -11.820 -0.342 115 HD11 LEU 19 HD11 LEU 19 0.633 -11.569 1.343 116 HD12 LEU 19 HD12 LEU 19 1.469 -12.719 2.387 117 HD13 LEU 19 HD13 LEU 19 0.388 -13.301 1.120 118 HD21 LEU 19 HD21 LEU 19 4.262 -11.790 0.427 119 HD22 LEU 19 HD22 LEU 19 4.013 -13.163 1.506 120 HD23 LEU 19 HD23 LEU 19 3.380 -11.575 1.941 121 H ASP 20 HN ASP 20 1.148 -12.724 -3.748 122 HA ASP 20 HA ASP 20 -0.990 -12.313 -4.450 123 HB2 ASP 20 HB2 ASP 20 -0.780 -15.272 -4.082 124 HB3 ASP 20 HB1 ASP 20 -2.335 -14.581 -4.537 125 H LYS 21 HN LYS 21 -1.555 -10.994 -2.626 126 HA LYS 21 HA LYS 21 -3.969 -11.766 -1.401 127 HB2 LYS 21 HB2 LYS 21 -1.799 -12.792 -0.059 128 HB3 LYS 21 HB1 LYS 21 -2.103 -11.294 0.810 129 HG2 LYS 21 HG2 LYS 21 -4.616 -12.398 0.518 130 HG3 LYS 21 HG1 LYS 21 -3.576 -13.788 0.829 131 HD2 LYS 21 HD2 LYS 21 -2.613 -12.307 2.737 132 HD3 LYS 21 HD1 LYS 21 -4.114 -11.400 2.551 133 HE2 LYS 21 HE2 LYS 21 -5.396 -13.448 2.927 134 HE3 LYS 21 HE1 LYS 21 -3.897 -14.358 3.104 135 HZ1 LYS 21 HZ1 LYS 21 -4.324 -12.026 4.829 136 HZ2 LYS 21 HZ2 LYS 21 -3.485 -13.461 5.145 137 HZ3 LYS 21 HZ3 LYS 21 -5.177 -13.446 5.178 138 H CYS 22 HN CYS 22 -5.071 -10.009 -0.656 139 HA CYS 22 HA CYS 22 -3.941 -7.430 -1.226 140 HB2 CYS 22 HB2 CYS 22 -6.432 -8.334 -1.438 141 HB3 CYS 22 HB1 CYS 22 -6.546 -7.702 0.201 142 H MET 23 HN MET 23 -4.027 -5.624 0.323 143 HA MET 23 HA MET 23 -4.151 -6.138 3.117 144 HB2 MET 23 HB2 MET 23 -1.674 -6.676 1.855 145 HB3 MET 23 HB1 MET 23 -1.468 -5.189 2.770 146 HG2 MET 23 HG2 MET 23 -1.329 -6.315 4.663 147 HG3 MET 23 HG1 MET 23 -2.882 -7.092 4.364 148 HE1 MET 23 HE1 MET 23 0.213 -7.772 5.574 149 HE2 MET 23 HE2 MET 23 0.495 -9.470 5.188 150 HE3 MET 23 HE3 MET 23 -0.988 -8.986 6.013 151 H ASP 24 HN ASP 24 -4.830 -4.321 4.029 152 HA ASP 24 HA ASP 24 -5.060 -1.901 2.618 153 HB2 ASP 24 HB2 ASP 24 -6.340 -2.836 4.730 154 HB3 ASP 24 HB1 ASP 24 -5.114 -1.927 5.607 155 H CYS 25 HN CYS 25 -4.203 0.222 3.449 156 HA CYS 25 HA CYS 25 -1.333 0.077 3.528 157 HB2 CYS 25 HB2 CYS 25 -3.161 1.925 2.587 158 HB3 CYS 25 HB1 CYS 25 -2.500 2.714 4.014 159 H ALA 26 HN ALA 26 -3.894 0.561 5.822 160 HA ALA 26 HA ALA 26 -2.548 1.885 7.869 161 HB1 ALA 26 HB1 ALA 26 -4.657 -0.246 8.192 162 HB2 ALA 26 HB2 ALA 26 -4.979 1.450 7.828 163 HB3 ALA 26 HB3 ALA 26 -4.230 1.004 9.361 164 H SER 27 HN SER 27 -2.409 -1.458 6.866 165 HA SER 27 HA SER 27 -0.897 -2.233 9.205 166 HB2 SER 27 HB2 SER 27 -2.668 -3.691 8.041 167 HB3 SER 27 HB1 SER 27 -1.433 -3.980 6.815 168 HG SER 27 HG SER 27 -0.071 -4.686 8.597 169 H CYS 28 HN CYS 28 0.451 -0.287 7.857 170 HA CYS 28 HA CYS 28 2.895 -1.612 7.213 171 HB2 CYS 28 HB2 CYS 28 1.542 -1.637 5.059 172 HB3 CYS 28 HB1 CYS 28 1.701 0.115 5.051 173 H ARG 29 HN ARG 29 2.123 0.180 9.225 174 HA ARG 29 HA ARG 29 3.499 2.667 8.458 175 HB2 ARG 29 HB2 ARG 29 1.068 2.540 9.508 176 HB3 ARG 29 HB1 ARG 29 1.973 2.432 11.011 177 HG2 ARG 29 HG2 ARG 29 1.595 4.696 10.813 178 HG3 ARG 29 HG1 ARG 29 3.217 4.523 10.139 179 HD2 ARG 29 HD2 ARG 29 1.516 4.122 7.979 180 HD3 ARG 29 HD1 ARG 29 0.776 5.442 8.882 181 HE ARG 29 HE ARG 29 3.595 5.785 8.485 182 HH11 ARG 29 HH11 ARG 29 0.445 6.239 7.053 183 HH12 ARG 29 HH12 ARG 29 0.964 7.524 6.015 184 HH21 ARG 29 HH21 ARG 29 4.278 7.477 7.123 185 HH22 ARG 29 HH22 ARG 29 3.141 8.227 6.054 186 H ALA 30 HN ALA 30 4.975 0.316 9.021 187 HA ALA 30 HA ALA 30 6.853 1.307 10.862 188 HB1 ALA 30 HB1 ALA 30 5.057 -0.870 11.914 189 HB2 ALA 30 HB2 ALA 30 5.311 0.737 12.595 190 HB3 ALA 30 HB3 ALA 30 6.616 -0.449 12.623 191 H ARG 31 HN ARG 31 5.488 -1.583 9.356 192 HA ARG 31 HA ARG 31 8.228 -2.570 8.911 193 HB2 ARG 31 HB2 ARG 31 5.615 -4.078 9.078 194 HB3 ARG 31 HB1 ARG 31 7.135 -4.806 8.578 195 HG2 ARG 31 HG2 ARG 31 7.026 -5.374 10.806 196 HG3 ARG 31 HG1 ARG 31 8.021 -3.917 10.844 197 HD2 ARG 31 HD2 ARG 31 6.195 -2.585 11.567 198 HD3 ARG 31 HD1 ARG 31 5.038 -3.874 11.238 199 HE ARG 31 HE ARG 31 6.549 -3.508 13.616 200 HH11 ARG 31 HH11 ARG 31 5.234 -5.973 11.526 201 HH12 ARG 31 HH12 ARG 31 5.117 -7.155 12.785 202 HH21 ARG 31 HH21 ARG 31 6.396 -5.061 15.274 203 HH22 ARG 31 HH22 ARG 31 5.776 -6.637 14.914 204 HA PRO 32 HA PRO 32 6.503 -1.369 4.755 205 HB2 PRO 32 HB2 PRO 32 8.656 0.036 3.920 206 HB3 PRO 32 HB1 PRO 32 7.379 0.757 4.909 207 HG2 PRO 32 HG2 PRO 32 10.063 -0.276 5.740 208 HG3 PRO 32 HG1 PRO 32 9.230 1.207 6.243 209 HD2 PRO 32 HD2 PRO 32 9.278 -1.053 7.756 210 HD3 PRO 32 HD1 PRO 32 7.930 0.103 7.785 211 H HIS 33 HN HIS 33 6.687 -3.603 4.229 212 HA HIS 33 HA HIS 33 8.850 -4.172 2.435 213 HB2 HIS 33 HB2 HIS 33 8.843 -5.296 5.157 214 HB3 HIS 33 HB1 HIS 33 9.039 -6.490 3.878 215 HD1 HIS 33 HD1 HIS 33 10.812 -3.788 5.667 216 HD2 HIS 33 HD2 HIS 33 11.397 -6.153 2.302 217 HE1 HIS 33 HE1 HIS 33 13.239 -3.514 5.067 218 HE2 HIS 33 HE2 HIS 33 13.592 -5.031 3.085 219 H SER 34 HN SER 34 6.558 -3.972 1.448 220 HA SER 34 HA SER 34 5.750 -6.603 0.705 221 HB2 SER 34 HB2 SER 34 3.822 -4.857 2.247 222 HB3 SER 34 HB1 SER 34 3.349 -6.290 1.335 223 HG SER 34 HG SER 34 3.753 -6.611 3.637 224 H ASP 35 HN ASP 35 4.656 -6.643 -1.233 225 HA ASP 35 HA ASP 35 5.049 -4.554 -3.013 226 HB2 ASP 35 HB2 ASP 35 4.648 -6.901 -3.683 227 HB3 ASP 35 HB1 ASP 35 2.961 -6.736 -3.207 228 H PHE 36 HN PHE 36 2.190 -5.335 -1.084 229 HA PHE 36 HA PHE 36 0.479 -3.436 -2.274 230 HB2 PHE 36 HB2 PHE 36 -1.009 -3.828 -0.460 231 HB3 PHE 36 HB1 PHE 36 -0.218 -5.362 -0.797 232 HD1 PHE 36 HD2 PHE 36 -0.354 -2.506 1.524 233 HD2 PHE 36 HD1 PHE 36 1.129 -6.434 0.831 234 HE1 PHE 36 HE2 PHE 36 0.311 -2.667 3.887 235 HE2 PHE 36 HE1 PHE 36 1.795 -6.604 3.195 236 HZ PHE 36 HZ PHE 36 1.387 -4.718 4.725 237 H CYS 37 HN CYS 37 3.156 -3.054 -0.204 238 HA CYS 37 HA CYS 37 2.267 -0.514 0.882 239 HB2 CYS 37 HB2 CYS 37 4.871 -2.027 1.138 240 HB3 CYS 37 HB1 CYS 37 4.568 -0.469 1.896 241 H LEU 38 HN LEU 38 4.940 -1.644 -1.202 242 HA LEU 38 HA LEU 38 5.844 0.920 -1.910 243 HB2 LEU 38 HB2 LEU 38 6.820 -0.279 -3.929 244 HB3 LEU 38 HB1 LEU 38 7.328 -0.834 -2.347 245 HG LEU 38 HG LEU 38 5.132 -2.438 -2.962 246 HD11 LEU 38 HD11 LEU 38 5.977 -3.408 -5.174 247 HD12 LEU 38 HD12 LEU 38 6.785 -1.855 -5.393 248 HD13 LEU 38 HD13 LEU 38 5.029 -1.921 -5.234 249 HD21 LEU 38 HD21 LEU 38 6.779 -3.562 -1.887 250 HD22 LEU 38 HD22 LEU 38 8.068 -2.730 -2.758 251 HD23 LEU 38 HD23 LEU 38 7.188 -4.048 -3.532 252 H GLY 39 HN GLY 39 3.068 -0.840 -2.887 253 HA2 GLY 39 HA2 GLY 39 2.721 0.745 -5.318 254 HA3 GLY 39 HA1 GLY 39 1.714 -0.601 -4.805 255 H CYS 40 HN CYS 40 1.416 0.438 -2.076 256 HA CYS 40 HA CYS 40 -0.904 2.016 -2.502 257 HB2 CYS 40 HB2 CYS 40 -0.668 0.492 -0.584 258 HB3 CYS 40 HB1 CYS 40 0.622 1.501 0.060 259 H ALA 41 HN ALA 41 2.382 2.759 -1.442 260 HA ALA 41 HA ALA 41 1.994 5.425 -0.697 261 HB1 ALA 41 HB1 ALA 41 4.103 3.754 -0.654 262 HB2 ALA 41 HB2 ALA 41 4.234 5.498 -0.432 263 HB3 ALA 41 HB3 ALA 41 4.554 4.785 -2.012 264 H ALA 42 HN ALA 42 1.459 7.164 -1.832 265 HA ALA 42 HA ALA 42 1.685 7.062 -4.758 266 HB1 ALA 42 HB1 ALA 42 0.168 9.233 -4.345 267 HB2 ALA 42 HB2 ALA 42 -0.208 8.330 -2.878 268 HB3 ALA 42 HB3 ALA 42 -0.492 7.601 -4.459 269 H ALA 43 HN ALA 43 4.004 7.530 -4.552 270 HA ALA 43 HA ALA 43 5.776 8.936 -4.778 271 HB1 ALA 43 HB1 ALA 43 4.969 11.473 -5.086 272 HB2 ALA 43 HB2 ALA 43 3.460 10.638 -5.453 273 HB3 ALA 43 HB3 ALA 43 4.915 10.277 -6.382 274 HA PRO 44 HA PRO 44 6.776 10.283 -0.699 275 HB2 PRO 44 HB2 PRO 44 8.537 12.301 -1.978 276 HB3 PRO 44 HB1 PRO 44 8.937 11.039 -0.808 277 HG2 PRO 44 HG2 PRO 44 9.638 10.805 -3.372 278 HG3 PRO 44 HG1 PRO 44 9.100 9.398 -2.436 279 HD2 PRO 44 HD2 PRO 44 7.613 11.004 -4.473 280 HD3 PRO 44 HD1 PRO 44 7.597 9.252 -4.185 281 HA PRO 45 HA PRO 45 4.266 13.939 -0.199 282 HB2 PRO 45 HB2 PRO 45 4.378 14.153 2.471 283 HB3 PRO 45 HB1 PRO 45 3.496 12.838 1.686 284 HG2 PRO 45 HG2 PRO 45 6.217 12.818 2.931 285 HG3 PRO 45 HG1 PRO 45 4.928 11.606 3.039 286 HD2 PRO 45 HD2 PRO 45 7.082 11.409 1.348 287 HD3 PRO 45 HD1 PRO 45 5.516 10.630 1.054 288 H ALA 46 HN ALA 46 4.437 16.146 0.480 289 HA ALA 46 HA ALA 46 5.499 18.150 0.665 290 HB1 ALA 46 HB1 ALA 46 7.617 18.086 2.146 291 HB2 ALA 46 HB2 ALA 46 7.177 16.400 2.418 292 HB3 ALA 46 HB3 ALA 46 6.057 17.686 2.866 293 HA PRO 47 HA PRO 47 8.044 17.482 -3.079 294 HB2 PRO 47 HB2 PRO 47 7.753 20.450 -2.990 295 HB3 PRO 47 HB1 PRO 47 7.561 19.341 -4.352 296 HG2 PRO 47 HG2 PRO 47 5.432 20.391 -3.153 297 HG3 PRO 47 HG1 PRO 47 5.425 18.707 -3.706 298 HD2 PRO 47 HD2 PRO 47 5.687 19.795 -0.942 299 HD3 PRO 47 HD1 PRO 47 4.889 18.311 -1.502 300 H PHE 48 HN PHE 48 10.212 17.515 -3.256 301 HA PHE 48 HA PHE 48 11.716 19.057 -1.252 302 HB2 PHE 48 HB2 PHE 48 12.477 16.550 -2.764 303 HB3 PHE 48 HB1 PHE 48 13.544 17.413 -1.661 304 HD1 PHE 48 HD2 PHE 48 12.831 17.635 0.760 305 HD2 PHE 48 HD1 PHE 48 10.970 14.957 -1.973 306 HE1 PHE 48 HE2 PHE 48 11.925 16.343 2.649 307 HE2 PHE 48 HE1 PHE 48 10.060 13.661 -0.091 308 HZ PHE 48 HZ PHE 48 10.538 14.353 2.224 309 H ARG 49 HN ARG 49 11.436 18.326 -4.668 310 HA ARG 49 HA ARG 49 13.786 19.764 -5.443 311 HB2 ARG 49 HB2 ARG 49 11.410 18.773 -7.023 312 HB3 ARG 49 HB1 ARG 49 12.811 19.549 -7.749 313 HG2 ARG 49 HG2 ARG 49 13.832 17.593 -7.848 314 HG3 ARG 49 HG1 ARG 49 13.777 17.482 -6.088 315 HD2 ARG 49 HD2 ARG 49 12.500 15.675 -6.397 316 HD3 ARG 49 HD1 ARG 49 11.217 16.805 -6.825 317 HE ARG 49 HE ARG 49 12.512 16.438 -9.167 318 HH11 ARG 49 HH11 ARG 49 11.177 14.233 -6.815 319 HH12 ARG 49 HH12 ARG 49 10.816 13.008 -7.984 320 HH21 ARG 49 HH21 ARG 49 12.037 14.828 -10.707 321 HH22 ARG 49 HH22 ARG 49 11.302 13.346 -10.194 322 H LEU 50 HN LEU 50 14.006 21.840 -6.099 323 HA LEU 50 HA LEU 50 11.635 23.563 -5.829 324 HB2 LEU 50 HB2 LEU 50 14.556 24.052 -5.329 325 HB3 LEU 50 HB1 LEU 50 13.442 25.384 -5.575 326 HG LEU 50 HG LEU 50 13.028 23.303 -3.437 327 HD11 LEU 50 HD11 LEU 50 14.581 25.872 -3.350 328 HD12 LEU 50 HD12 LEU 50 15.096 24.260 -2.855 329 HD13 LEU 50 HD13 LEU 50 13.892 25.132 -1.906 330 HD21 LEU 50 HD21 LEU 50 11.176 24.883 -4.346 331 HD22 LEU 50 HD22 LEU 50 12.026 26.119 -3.418 332 HD23 LEU 50 HD23 LEU 50 11.381 24.693 -2.605 333 H LEU 51 HN LEU 51 10.887 24.551 -7.582 334 HA LEU 51 HA LEU 51 12.708 24.973 -9.853 335 HB2 LEU 51 HB2 LEU 51 10.298 23.355 -9.740 336 HB3 LEU 51 HB1 LEU 51 10.191 24.591 -10.978 337 HG LEU 51 HG LEU 51 12.507 22.673 -10.772 338 HD11 LEU 51 HD11 LEU 51 10.468 22.334 -12.881 339 HD12 LEU 51 HD12 LEU 51 10.020 21.815 -11.256 340 HD13 LEU 51 HD13 LEU 51 11.444 21.131 -12.038 341 HD21 LEU 51 HD21 LEU 51 13.230 24.431 -12.074 342 HD22 LEU 51 HD22 LEU 51 11.621 24.754 -12.720 343 HD23 LEU 51 HD23 LEU 51 12.535 23.356 -13.286 344 H TRP 52 HN TRP 52 11.606 26.488 -11.513 345 HA TRP 52 HA TRP 52 11.216 28.977 -10.313 346 HB2 TRP 52 HB2 TRP 52 10.307 28.161 -13.077 347 HB3 TRP 52 HB1 TRP 52 10.663 29.793 -12.523 348 HD1 TRP 52 HD1 TRP 52 12.345 26.611 -13.744 349 HE1 TRP 52 HE1 TRP 52 14.839 27.090 -14.164 350 HE3 TRP 52 HE3 TRP 52 12.627 31.292 -11.707 351 HZ2 TRP 52 HZ2 TRP 52 16.682 29.176 -13.694 352 HZ3 TRP 52 HZ3 TRP 52 14.792 32.460 -11.731 353 HH2 TRP 52 HH2 TRP 52 16.777 31.422 -12.704 354 HA PRO 53 HA PRO 53 6.925 28.233 -9.083 355 HB2 PRO 53 HB2 PRO 53 6.666 30.501 -7.614 356 HB3 PRO 53 HB1 PRO 53 7.471 29.050 -7.005 357 HG2 PRO 53 HG2 PRO 53 8.671 31.537 -8.160 358 HG3 PRO 53 HG1 PRO 53 9.178 30.607 -6.738 359 HD2 PRO 53 HD2 PRO 53 10.414 30.384 -9.134 360 HD3 PRO 53 HD1 PRO 53 10.266 29.019 -8.009 Start of MODEL 12 1 H1 GLU 1 HT1 GLU 1 -12.159 -8.732 -16.516 2 H2 GLU 1 HT2 GLU 1 -13.871 -8.815 -16.423 3 H3 GLU 1 HT3 GLU 1 -13.098 -7.316 -16.744 4 HA GLU 1 HA GLU 1 -13.038 -9.691 -18.480 5 HB2 GLU 1 HB2 GLU 1 -14.902 -7.453 -18.146 6 HB3 GLU 1 HB1 GLU 1 -14.329 -7.640 -19.798 7 HG2 GLU 1 HG2 GLU 1 -15.459 -9.556 -20.116 8 HG3 GLU 1 HG1 GLU 1 -15.186 -10.118 -18.468 9 H GLN 2 HN GLN 2 -12.091 -9.276 -20.548 10 HA GLN 2 HA GLN 2 -10.550 -8.432 -21.994 11 HB2 GLN 2 HB2 GLN 2 -10.639 -5.865 -20.411 12 HB3 GLN 2 HB1 GLN 2 -10.132 -6.077 -22.081 13 HG2 GLN 2 HG2 GLN 2 -12.561 -6.926 -22.433 14 HG3 GLN 2 HG1 GLN 2 -12.880 -6.070 -20.924 15 HE21 GLN 2 HE21 GLN 2 -11.590 -3.823 -20.999 16 HE22 GLN 2 HE22 GLN 2 -11.982 -2.868 -22.385 17 H ALA 3 HN ALA 3 -9.737 -6.856 -18.895 18 HA ALA 3 HA ALA 3 -6.975 -7.118 -19.142 19 HB1 ALA 3 HB1 ALA 3 -8.053 -7.251 -16.402 20 HB2 ALA 3 HB2 ALA 3 -8.592 -5.886 -17.379 21 HB3 ALA 3 HB3 ALA 3 -6.870 -6.149 -17.109 22 HA PRO 4 HA PRO 4 -6.000 -11.384 -18.554 23 HB2 PRO 4 HB2 PRO 4 -3.854 -10.395 -16.740 24 HB3 PRO 4 HB1 PRO 4 -3.740 -11.474 -18.135 25 HG2 PRO 4 HG2 PRO 4 -2.936 -8.942 -18.308 26 HG3 PRO 4 HG1 PRO 4 -3.780 -9.726 -19.658 27 HD2 PRO 4 HD2 PRO 4 -4.804 -7.741 -17.677 28 HD3 PRO 4 HD1 PRO 4 -5.183 -7.914 -19.402 29 H GLY 5 HN GLY 5 -5.247 -9.657 -15.518 30 HA2 GLY 5 HA2 GLY 5 -7.332 -11.069 -14.100 31 HA3 GLY 5 HA1 GLY 5 -5.707 -11.597 -13.691 32 H THR 6 HN THR 6 -8.044 -9.885 -12.450 33 HA THR 6 HA THR 6 -6.211 -8.055 -11.091 34 HB THR 6 HB THR 6 -8.907 -7.135 -12.092 35 HG1 THR 6 HG1 THR 6 -6.362 -6.517 -13.171 36 HG21 THR 6 HG21 THR 6 -7.057 -6.013 -10.257 37 HG22 THR 6 HG22 THR 6 -8.581 -5.347 -10.845 38 HG23 THR 6 HG23 THR 6 -7.082 -5.019 -11.714 39 H ALA 7 HN ALA 7 -6.581 -7.885 -8.947 40 HA ALA 7 HA ALA 7 -8.635 -9.583 -7.809 41 HB1 ALA 7 HB1 ALA 7 -7.432 -8.551 -5.649 42 HB2 ALA 7 HB2 ALA 7 -6.156 -8.304 -6.840 43 HB3 ALA 7 HB3 ALA 7 -6.787 -9.924 -6.549 44 HA PRO 8 HA PRO 8 -11.394 -6.215 -6.957 45 HB2 PRO 8 HB2 PRO 8 -13.091 -7.431 -5.278 46 HB3 PRO 8 HB1 PRO 8 -12.996 -7.888 -6.983 47 HG2 PRO 8 HG2 PRO 8 -11.799 -9.231 -4.592 48 HG3 PRO 8 HG1 PRO 8 -12.606 -9.954 -5.994 49 HD2 PRO 8 HD2 PRO 8 -9.878 -9.795 -5.698 50 HD3 PRO 8 HD1 PRO 8 -10.704 -9.901 -7.264 51 H CYS 9 HN CYS 9 -9.087 -5.719 -5.628 52 HA CYS 9 HA CYS 9 -9.302 -5.737 -2.808 53 HB2 CYS 9 HB2 CYS 9 -7.342 -5.053 -4.703 54 HB3 CYS 9 HB1 CYS 9 -7.626 -3.590 -3.766 55 H SER 10 HN SER 10 -10.352 -3.523 -5.290 56 HA SER 10 HA SER 10 -11.654 -1.660 -5.240 57 HB2 SER 10 HB2 SER 10 -12.307 -2.609 -2.440 58 HB3 SER 10 HB1 SER 10 -13.200 -1.381 -3.337 59 HG SER 10 HG SER 10 -14.034 -3.613 -3.404 60 H ARG 11 HN ARG 11 -12.118 0.393 -3.772 61 HA ARG 11 HA ARG 11 -9.611 1.635 -3.367 62 HB2 ARG 11 HB2 ARG 11 -11.939 2.659 -3.956 63 HB3 ARG 11 HB1 ARG 11 -12.155 2.724 -2.213 64 HG2 ARG 11 HG2 ARG 11 -11.345 4.838 -2.872 65 HG3 ARG 11 HG1 ARG 11 -9.993 4.006 -2.102 66 HD2 ARG 11 HD2 ARG 11 -9.177 5.076 -4.078 67 HD3 ARG 11 HD1 ARG 11 -9.203 3.337 -4.368 68 HE ARG 11 HE ARG 11 -11.576 4.695 -5.255 69 HH11 ARG 11 HH11 ARG 11 -8.329 3.748 -6.117 70 HH12 ARG 11 HH12 ARG 11 -8.635 3.796 -7.821 71 HH21 ARG 11 HH21 ARG 11 -11.979 4.758 -7.496 72 HH22 ARG 11 HH22 ARG 11 -10.707 4.369 -8.604 73 H GLY 12 HN GLY 12 -8.557 2.269 -1.498 74 HA2 GLY 12 HA2 GLY 12 -8.561 2.544 0.924 75 HA3 GLY 12 HA1 GLY 12 -9.591 1.125 1.021 76 H SER 13 HN SER 13 -8.507 -0.866 -0.125 77 HA SER 13 HA SER 13 -5.898 -1.162 1.153 78 HB2 SER 13 HB2 SER 13 -6.245 -3.530 1.010 79 HB3 SER 13 HB1 SER 13 -7.769 -2.819 1.543 80 HG SER 13 HG SER 13 -8.624 -3.747 -0.123 81 H SER 14 HN SER 14 -4.795 -3.206 -0.322 82 HA SER 14 HA SER 14 -4.688 -2.510 -3.097 83 HB2 SER 14 HB2 SER 14 -2.556 -1.620 -1.204 84 HB3 SER 14 HB1 SER 14 -2.082 -2.150 -2.818 85 HG SER 14 HG SER 14 -2.596 -0.188 -3.364 86 H TRP 15 HN TRP 15 -4.118 -4.221 -4.289 87 HA TRP 15 HA TRP 15 -3.746 -6.749 -3.130 88 HB2 TRP 15 HB2 TRP 15 -4.650 -6.853 -5.262 89 HB3 TRP 15 HB1 TRP 15 -3.554 -5.636 -5.901 90 HD1 TRP 15 HD1 TRP 15 -1.382 -6.467 -7.072 91 HE1 TRP 15 HE1 TRP 15 -0.418 -8.790 -7.618 92 HE3 TRP 15 HE3 TRP 15 -4.528 -9.344 -4.249 93 HZ2 TRP 15 HZ2 TRP 15 -0.925 -11.478 -6.941 94 HZ3 TRP 15 HZ3 TRP 15 -4.223 -11.782 -4.256 95 HH2 TRP 15 HH2 TRP 15 -2.458 -12.828 -5.576 96 H SER 16 HN SER 16 -1.853 -8.198 -3.509 97 HA SER 16 HA SER 16 0.695 -6.808 -3.633 98 HB2 SER 16 HB2 SER 16 1.021 -8.764 -1.623 99 HB3 SER 16 HB1 SER 16 1.079 -7.011 -1.437 100 HG SER 16 HG SER 16 -0.604 -8.505 -0.281 101 H ALA 17 HN ALA 17 2.306 -7.944 -4.598 102 HA ALA 17 HA ALA 17 1.561 -10.537 -5.729 103 HB1 ALA 17 HB1 ALA 17 3.459 -8.384 -6.506 104 HB2 ALA 17 HB2 ALA 17 2.284 -9.265 -7.484 105 HB3 ALA 17 HB3 ALA 17 3.802 -10.036 -7.021 106 H ASP 18 HN ASP 18 3.700 -9.114 -3.418 107 HA ASP 18 HA ASP 18 5.781 -10.951 -3.337 108 HB2 ASP 18 HB2 ASP 18 4.885 -8.792 -1.757 109 HB3 ASP 18 HB1 ASP 18 5.065 -10.158 -0.661 110 H LEU 19 HN LEU 19 2.541 -11.145 -1.985 111 HA LEU 19 HA LEU 19 3.034 -13.975 -1.398 112 HB2 LEU 19 HB2 LEU 19 3.124 -12.576 0.685 113 HB3 LEU 19 HB1 LEU 19 1.453 -12.140 0.399 114 HG LEU 19 HG LEU 19 2.194 -14.123 2.038 115 HD11 LEU 19 HD11 LEU 19 -0.199 -15.071 0.965 116 HD12 LEU 19 HD12 LEU 19 -0.210 -13.332 0.672 117 HD13 LEU 19 HD13 LEU 19 0.005 -13.950 2.309 118 HD21 LEU 19 HD21 LEU 19 1.519 -15.627 -0.475 119 HD22 LEU 19 HD22 LEU 19 2.078 -16.263 1.072 120 HD23 LEU 19 HD23 LEU 19 3.182 -15.352 0.042 121 H ASP 20 HN ASP 20 1.610 -12.278 -3.493 122 HA ASP 20 HA ASP 20 -0.384 -12.191 -4.621 123 HB2 ASP 20 HB2 ASP 20 0.532 -14.907 -4.303 124 HB3 ASP 20 HB1 ASP 20 -1.223 -14.875 -4.432 125 H LYS 21 HN LYS 21 -1.366 -10.928 -2.858 126 HA LYS 21 HA LYS 21 -3.923 -11.938 -2.208 127 HB2 LYS 21 HB2 LYS 21 -1.806 -12.340 -0.253 128 HB3 LYS 21 HB1 LYS 21 -3.123 -11.375 0.400 129 HG2 LYS 21 HG2 LYS 21 -3.729 -13.906 -1.057 130 HG3 LYS 21 HG1 LYS 21 -3.167 -13.963 0.615 131 HD2 LYS 21 HD2 LYS 21 -5.006 -12.493 1.284 132 HD3 LYS 21 HD1 LYS 21 -5.564 -12.426 -0.390 133 HE2 LYS 21 HE2 LYS 21 -5.350 -14.942 1.258 134 HE3 LYS 21 HE1 LYS 21 -6.837 -14.029 1.005 135 HZ1 LYS 21 HZ1 LYS 21 -5.874 -16.045 -0.577 136 HZ2 LYS 21 HZ2 LYS 21 -5.538 -14.642 -1.460 137 HZ3 LYS 21 HZ3 LYS 21 -7.123 -14.973 -0.969 138 H CYS 22 HN CYS 22 -5.071 -10.350 -0.646 139 HA CYS 22 HA CYS 22 -4.248 -7.646 -1.441 140 HB2 CYS 22 HB2 CYS 22 -6.838 -8.994 -1.115 141 HB3 CYS 22 HB1 CYS 22 -6.781 -7.380 -0.412 142 H MET 23 HN MET 23 -3.997 -6.016 0.045 143 HA MET 23 HA MET 23 -4.527 -6.523 2.837 144 HB2 MET 23 HB2 MET 23 -2.201 -7.383 2.309 145 HB3 MET 23 HB1 MET 23 -1.754 -5.715 1.977 146 HG2 MET 23 HG2 MET 23 -1.180 -5.645 4.125 147 HG3 MET 23 HG1 MET 23 -2.909 -5.495 4.428 148 HE1 MET 23 HE1 MET 23 0.111 -6.822 5.146 149 HE2 MET 23 HE2 MET 23 0.070 -8.580 5.283 150 HE3 MET 23 HE3 MET 23 -0.426 -7.577 6.646 151 H ASP 24 HN ASP 24 -4.858 -4.680 4.028 152 HA ASP 24 HA ASP 24 -5.616 -2.357 2.672 153 HB2 ASP 24 HB2 ASP 24 -5.833 -3.335 5.276 154 HB3 ASP 24 HB1 ASP 24 -4.921 -1.838 5.446 155 H CYS 25 HN CYS 25 -4.734 -0.220 2.760 156 HA CYS 25 HA CYS 25 -1.969 -0.127 2.154 157 HB2 CYS 25 HB2 CYS 25 -3.749 1.412 1.246 158 HB3 CYS 25 HB1 CYS 25 -3.755 2.221 2.809 159 H ALA 26 HN ALA 26 -3.794 0.389 5.072 160 HA ALA 26 HA ALA 26 -1.547 1.607 6.453 161 HB1 ALA 26 HB1 ALA 26 -3.905 0.769 8.007 162 HB2 ALA 26 HB2 ALA 26 -4.204 1.955 6.736 163 HB3 ALA 26 HB3 ALA 26 -3.029 2.300 8.004 164 H SER 27 HN SER 27 0.047 0.148 6.782 165 HA SER 27 HA SER 27 -0.274 -1.798 8.807 166 HB2 SER 27 HB2 SER 27 0.357 -3.788 7.381 167 HB3 SER 27 HB1 SER 27 -1.282 -3.185 7.134 168 HG SER 27 HG SER 27 -0.780 -2.632 5.161 169 H CYS 28 HN CYS 28 1.672 -0.810 6.017 170 HA CYS 28 HA CYS 28 4.118 -1.584 7.331 171 HB2 CYS 28 HB2 CYS 28 5.227 -0.900 5.283 172 HB3 CYS 28 HB1 CYS 28 3.833 -1.903 4.895 173 H ARG 29 HN ARG 29 3.032 0.158 8.987 174 HA ARG 29 HA ARG 29 3.742 2.878 8.432 175 HB2 ARG 29 HB2 ARG 29 2.976 1.546 11.034 176 HB3 ARG 29 HB1 ARG 29 3.116 3.280 10.785 177 HG2 ARG 29 HG2 ARG 29 1.377 2.806 8.866 178 HG3 ARG 29 HG1 ARG 29 1.020 1.390 9.857 179 HD2 ARG 29 HD2 ARG 29 1.191 3.570 11.626 180 HD3 ARG 29 HD1 ARG 29 0.244 4.126 10.246 181 HE ARG 29 HE ARG 29 -1.448 2.715 10.877 182 HH11 ARG 29 HH11 ARG 29 1.456 1.852 12.606 183 HH12 ARG 29 HH12 ARG 29 0.649 0.735 13.656 184 HH21 ARG 29 HH21 ARG 29 -2.512 1.248 12.257 185 HH22 ARG 29 HH22 ARG 29 -1.603 0.394 13.458 186 H ALA 30 HN ALA 30 5.124 0.256 10.367 187 HA ALA 30 HA ALA 30 7.561 1.886 10.680 188 HB1 ALA 30 HB1 ALA 30 6.177 1.258 12.765 189 HB2 ALA 30 HB2 ALA 30 7.927 1.033 12.806 190 HB3 ALA 30 HB3 ALA 30 6.865 -0.351 12.543 191 H ARG 31 HN ARG 31 6.230 -1.229 9.815 192 HA ARG 31 HA ARG 31 8.932 -2.226 9.234 193 HB2 ARG 31 HB2 ARG 31 7.929 -4.458 9.190 194 HB3 ARG 31 HB1 ARG 31 7.607 -3.644 10.715 195 HG2 ARG 31 HG2 ARG 31 5.448 -3.010 9.053 196 HG3 ARG 31 HG1 ARG 31 5.766 -4.727 8.799 197 HD2 ARG 31 HD2 ARG 31 5.478 -3.450 11.513 198 HD3 ARG 31 HD1 ARG 31 4.150 -4.216 10.643 199 HE ARG 31 HE ARG 31 6.201 -5.523 12.116 200 HH11 ARG 31 HH11 ARG 31 4.167 -5.853 9.298 201 HH12 ARG 31 HH12 ARG 31 4.212 -7.585 9.315 202 HH21 ARG 31 HH21 ARG 31 6.260 -7.799 12.139 203 HH22 ARG 31 HH22 ARG 31 5.400 -8.690 10.927 204 HA PRO 32 HA PRO 32 7.335 -1.323 5.025 205 HB2 PRO 32 HB2 PRO 32 9.667 -0.488 3.985 206 HB3 PRO 32 HB1 PRO 32 8.668 0.570 4.990 207 HG2 PRO 32 HG2 PRO 32 11.102 -1.006 5.737 208 HG3 PRO 32 HG1 PRO 32 10.674 0.661 6.167 209 HD2 PRO 32 HD2 PRO 32 10.308 -1.470 7.839 210 HD3 PRO 32 HD1 PRO 32 9.308 -0.004 7.885 211 H HIS 33 HN HIS 33 6.998 -3.563 4.652 212 HA HIS 33 HA HIS 33 8.976 -4.759 2.940 213 HB2 HIS 33 HB2 HIS 33 8.300 -6.015 5.603 214 HB3 HIS 33 HB1 HIS 33 9.010 -6.915 4.268 215 HD1 HIS 33 HD1 HIS 33 11.409 -5.891 3.420 216 HD2 HIS 33 HD2 HIS 33 10.120 -4.835 7.227 217 HE1 HIS 33 HE1 HIS 33 13.460 -5.065 4.619 218 HE2 HIS 33 HE2 HIS 33 12.643 -4.370 6.899 219 H SER 34 HN SER 34 6.783 -4.067 1.893 220 HA SER 34 HA SER 34 5.389 -6.493 1.309 221 HB2 SER 34 HB2 SER 34 4.142 -4.398 3.009 222 HB3 SER 34 HB1 SER 34 3.133 -5.132 1.762 223 HG SER 34 HG SER 34 3.843 -7.197 2.677 224 H ASP 35 HN ASP 35 4.490 -6.471 -0.693 225 HA ASP 35 HA ASP 35 5.184 -4.313 -2.417 226 HB2 ASP 35 HB2 ASP 35 4.065 -7.029 -2.715 227 HB3 ASP 35 HB1 ASP 35 3.604 -5.878 -3.966 228 H PHE 36 HN PHE 36 2.218 -5.440 -0.905 229 HA PHE 36 HA PHE 36 0.365 -4.023 -2.425 230 HB2 PHE 36 HB2 PHE 36 -1.113 -4.150 -0.431 231 HB3 PHE 36 HB1 PHE 36 -0.375 -5.691 -0.849 232 HD1 PHE 36 HD2 PHE 36 0.237 -2.734 1.344 233 HD2 PHE 36 HD1 PHE 36 0.543 -6.949 0.834 234 HE1 PHE 36 HE2 PHE 36 1.067 -2.950 3.650 235 HE2 PHE 36 HE1 PHE 36 1.372 -7.171 3.140 236 HZ PHE 36 HZ PHE 36 1.635 -5.169 4.551 237 H CYS 37 HN CYS 37 2.568 -2.909 0.018 238 HA CYS 37 HA CYS 37 1.233 -0.397 0.434 239 HB2 CYS 37 HB2 CYS 37 3.654 -1.735 1.446 240 HB3 CYS 37 HB1 CYS 37 3.787 0.015 1.319 241 H LEU 38 HN LEU 38 3.970 -1.558 -1.467 242 HA LEU 38 HA LEU 38 4.802 0.965 -2.430 243 HB2 LEU 38 HB2 LEU 38 5.239 -1.871 -3.239 244 HB3 LEU 38 HB1 LEU 38 5.659 -0.610 -4.384 245 HG LEU 38 HG LEU 38 7.607 -1.299 -3.093 246 HD11 LEU 38 HD11 LEU 38 6.900 1.230 -3.665 247 HD12 LEU 38 HD12 LEU 38 8.438 0.789 -2.922 248 HD13 LEU 38 HD13 LEU 38 7.103 1.356 -1.918 249 HD21 LEU 38 HD21 LEU 38 5.937 -1.686 -1.022 250 HD22 LEU 38 HD22 LEU 38 6.612 -0.117 -0.581 251 HD23 LEU 38 HD23 LEU 38 7.682 -1.493 -0.845 252 H GLY 39 HN GLY 39 2.217 -1.169 -3.305 253 HA2 GLY 39 HA2 GLY 39 1.776 0.081 -5.887 254 HA3 GLY 39 HA1 GLY 39 0.802 -1.186 -5.155 255 H CYS 40 HN CYS 40 0.596 0.380 -2.626 256 HA CYS 40 HA CYS 40 -1.852 1.655 -3.143 257 HB2 CYS 40 HB2 CYS 40 -1.269 0.787 -0.931 258 HB3 CYS 40 HB1 CYS 40 0.021 1.976 -0.788 259 H ALA 41 HN ALA 41 1.434 2.840 -3.009 260 HA ALA 41 HA ALA 41 0.700 5.605 -3.113 261 HB1 ALA 41 HB1 ALA 41 2.745 5.674 -2.228 262 HB2 ALA 41 HB2 ALA 41 3.349 5.456 -3.870 263 HB3 ALA 41 HB3 ALA 41 3.136 4.058 -2.815 264 H ALA 42 HN ALA 42 -0.255 6.358 -4.906 265 HA ALA 42 HA ALA 42 -0.076 5.250 -7.464 266 HB1 ALA 42 HB1 ALA 42 -1.523 6.867 -8.083 267 HB2 ALA 42 HB2 ALA 42 -0.583 8.151 -7.322 268 HB3 ALA 42 HB3 ALA 42 -1.639 7.132 -6.343 269 H ALA 43 HN ALA 43 1.424 5.333 -9.003 270 HA ALA 43 HA ALA 43 3.496 7.422 -8.831 271 HB1 ALA 43 HB1 ALA 43 4.874 5.501 -10.042 272 HB2 ALA 43 HB2 ALA 43 3.749 4.485 -9.140 273 HB3 ALA 43 HB3 ALA 43 4.782 5.630 -8.285 274 HA PRO 44 HA PRO 44 1.736 8.422 -12.866 275 HB2 PRO 44 HB2 PRO 44 4.182 10.109 -12.951 276 HB3 PRO 44 HB1 PRO 44 2.500 10.548 -13.258 277 HG2 PRO 44 HG2 PRO 44 3.702 11.263 -10.989 278 HG3 PRO 44 HG1 PRO 44 2.003 10.756 -11.004 279 HD2 PRO 44 HD2 PRO 44 4.425 9.247 -10.120 280 HD3 PRO 44 HD1 PRO 44 2.788 9.256 -9.434 281 HA PRO 45 HA PRO 45 5.732 7.167 -15.229 282 HB2 PRO 45 HB2 PRO 45 7.929 6.450 -13.848 283 HB3 PRO 45 HB1 PRO 45 7.577 8.135 -14.247 284 HG2 PRO 45 HG2 PRO 45 7.140 6.664 -11.679 285 HG3 PRO 45 HG1 PRO 45 7.770 8.302 -11.937 286 HD2 PRO 45 HD2 PRO 45 5.193 7.774 -11.216 287 HD3 PRO 45 HD1 PRO 45 5.673 9.205 -12.147 288 H ALA 46 HN ALA 46 4.373 5.546 -12.597 289 HA ALA 46 HA ALA 46 5.217 2.934 -13.668 290 HB1 ALA 46 HB1 ALA 46 4.311 3.597 -10.868 291 HB2 ALA 46 HB2 ALA 46 5.971 3.284 -11.375 292 HB3 ALA 46 HB3 ALA 46 4.767 1.998 -11.454 293 HA PRO 47 HA PRO 47 0.630 3.442 -14.394 294 HB2 PRO 47 HB2 PRO 47 0.644 2.848 -17.028 295 HB3 PRO 47 HB1 PRO 47 0.953 4.481 -16.425 296 HG2 PRO 47 HG2 PRO 47 2.902 2.391 -17.319 297 HG3 PRO 47 HG1 PRO 47 2.889 4.131 -17.667 298 HD2 PRO 47 HD2 PRO 47 4.471 3.010 -15.759 299 HD3 PRO 47 HD1 PRO 47 3.845 4.667 -15.647 300 H PHE 48 HN PHE 48 -0.732 1.745 -15.817 301 HA PHE 48 HA PHE 48 0.091 -0.886 -14.821 302 HB2 PHE 48 HB2 PHE 48 -2.451 0.500 -15.073 303 HB3 PHE 48 HB1 PHE 48 -2.514 -1.103 -15.799 304 HD1 PHE 48 HD1 PHE 48 -1.723 -3.072 -14.375 305 HD2 PHE 48 HD2 PHE 48 -2.641 0.763 -12.774 306 HE1 PHE 48 HE1 PHE 48 -2.000 -4.073 -12.145 307 HE2 PHE 48 HE2 PHE 48 -2.919 -0.232 -10.541 308 HZ PHE 48 HZ PHE 48 -2.598 -2.653 -10.225 309 H ARG 49 HN ARG 49 -1.004 -2.705 -16.296 310 HA ARG 49 HA ARG 49 -0.828 -3.904 -18.220 311 HB2 ARG 49 HB2 ARG 49 -1.024 -1.255 -19.656 312 HB3 ARG 49 HB1 ARG 49 -1.472 -2.841 -20.270 313 HG2 ARG 49 HG2 ARG 49 -2.835 -1.736 -17.854 314 HG3 ARG 49 HG1 ARG 49 -3.312 -1.208 -19.469 315 HD2 ARG 49 HD2 ARG 49 -4.338 -3.147 -19.923 316 HD3 ARG 49 HD1 ARG 49 -3.035 -4.105 -19.219 317 HE ARG 49 HE ARG 49 -4.198 -4.190 -17.242 318 HH11 ARG 49 HH11 ARG 49 -5.646 -1.790 -19.322 319 HH12 ARG 49 HH12 ARG 49 -7.036 -1.575 -18.313 320 HH21 ARG 49 HH21 ARG 49 -6.026 -3.910 -15.916 321 HH22 ARG 49 HH22 ARG 49 -7.253 -2.778 -16.380 322 H LEU 50 HN LEU 50 0.369 -3.191 -20.716 323 HA LEU 50 HA LEU 50 2.377 -3.092 -21.773 324 HB2 LEU 50 HB2 LEU 50 2.694 -1.274 -19.523 325 HB3 LEU 50 HB1 LEU 50 4.212 -2.020 -19.982 326 HG LEU 50 HG LEU 50 2.397 -0.488 -21.847 327 HD11 LEU 50 HD11 LEU 50 5.093 0.501 -21.200 328 HD12 LEU 50 HD12 LEU 50 3.903 0.609 -19.902 329 HD13 LEU 50 HD13 LEU 50 3.588 1.382 -21.456 330 HD21 LEU 50 HD21 LEU 50 4.833 -2.119 -22.228 331 HD22 LEU 50 HD22 LEU 50 4.766 -0.581 -23.089 332 HD23 LEU 50 HD23 LEU 50 3.502 -1.785 -23.337 333 H LEU 51 HN LEU 51 4.455 -4.149 -21.836 334 HA LEU 51 HA LEU 51 4.463 -6.672 -20.661 335 HB2 LEU 51 HB2 LEU 51 5.913 -5.414 -22.614 336 HB3 LEU 51 HB1 LEU 51 7.118 -5.631 -21.359 337 HG LEU 51 HG LEU 51 6.444 -8.084 -21.322 338 HD11 LEU 51 HD11 LEU 51 4.326 -7.969 -22.427 339 HD12 LEU 51 HD12 LEU 51 5.429 -8.896 -23.444 340 HD13 LEU 51 HD13 LEU 51 5.054 -7.222 -23.850 341 HD21 LEU 51 HD21 LEU 51 7.578 -8.338 -23.733 342 HD22 LEU 51 HD22 LEU 51 8.480 -7.881 -22.288 343 HD23 LEU 51 HD23 LEU 51 7.943 -6.641 -23.420 344 H TRP 52 HN TRP 52 6.545 -7.464 -19.433 345 HA TRP 52 HA TRP 52 6.377 -6.512 -16.817 346 HB2 TRP 52 HB2 TRP 52 7.593 -8.664 -18.101 347 HB3 TRP 52 HB1 TRP 52 8.933 -7.786 -17.371 348 HD1 TRP 52 HD1 TRP 52 9.515 -8.973 -15.185 349 HE1 TRP 52 HE1 TRP 52 8.195 -9.905 -13.181 350 HE3 TRP 52 HE3 TRP 52 4.764 -8.152 -16.887 351 HZ2 TRP 52 HZ2 TRP 52 5.498 -10.248 -12.424 352 HZ3 TRP 52 HZ3 TRP 52 2.870 -8.812 -15.461 353 HH2 TRP 52 HH2 TRP 52 3.231 -9.838 -13.276 354 HA PRO 53 HA PRO 53 10.542 -4.197 -17.463 355 HB2 PRO 53 HB2 PRO 53 11.551 -3.976 -19.959 356 HB3 PRO 53 HB1 PRO 53 11.897 -5.361 -18.917 357 HG2 PRO 53 HG2 PRO 53 9.916 -5.117 -21.149 358 HG3 PRO 53 HG1 PRO 53 11.019 -6.454 -20.773 359 HD2 PRO 53 HD2 PRO 53 8.386 -6.475 -20.102 360 HD3 PRO 53 HD1 PRO 53 9.630 -7.309 -19.151 Start of MODEL 13 1 H1 GLU 1 HT1 GLU 1 -23.589 -9.820 -11.363 2 H2 GLU 1 HT2 GLU 1 -22.214 -8.995 -10.753 3 H3 GLU 1 HT3 GLU 1 -22.174 -10.698 -10.957 4 HA GLU 1 HA GLU 1 -20.997 -9.893 -12.725 5 HB2 GLU 1 HB2 GLU 1 -23.822 -10.677 -13.242 6 HB3 GLU 1 HB1 GLU 1 -22.886 -10.094 -14.611 7 HG2 GLU 1 HG2 GLU 1 -21.540 -12.104 -12.950 8 HG3 GLU 1 HG1 GLU 1 -22.981 -12.667 -13.796 9 H GLN 2 HN GLN 2 -23.810 -7.942 -12.018 10 HA GLN 2 HA GLN 2 -22.673 -5.786 -13.676 11 HB2 GLN 2 HB2 GLN 2 -25.104 -6.952 -14.084 12 HB3 GLN 2 HB1 GLN 2 -25.544 -5.614 -13.032 13 HG2 GLN 2 HG2 GLN 2 -23.740 -4.779 -15.133 14 HG3 GLN 2 HG1 GLN 2 -25.200 -5.531 -15.775 15 HE21 GLN 2 HE21 GLN 2 -23.882 -2.854 -14.026 16 HE22 GLN 2 HE22 GLN 2 -25.311 -1.883 -14.019 17 H ALA 3 HN ALA 3 -22.088 -6.392 -10.899 18 HA ALA 3 HA ALA 3 -23.500 -4.408 -9.330 19 HB1 ALA 3 HB1 ALA 3 -22.348 -6.747 -8.652 20 HB2 ALA 3 HB2 ALA 3 -22.648 -5.436 -7.511 21 HB3 ALA 3 HB3 ALA 3 -21.051 -5.627 -8.234 22 HA PRO 4 HA PRO 4 -20.925 -0.862 -9.663 23 HB2 PRO 4 HB2 PRO 4 -20.262 -1.129 -6.767 24 HB3 PRO 4 HB1 PRO 4 -20.892 0.264 -7.654 25 HG2 PRO 4 HG2 PRO 4 -22.488 -1.175 -6.084 26 HG3 PRO 4 HG1 PRO 4 -23.068 -0.542 -7.636 27 HD2 PRO 4 HD2 PRO 4 -22.268 -3.322 -6.901 28 HD3 PRO 4 HD1 PRO 4 -23.547 -2.768 -8.000 29 H GLY 5 HN GLY 5 -19.389 -2.990 -7.232 30 HA2 GLY 5 HA2 GLY 5 -17.051 -3.267 -8.946 31 HA3 GLY 5 HA1 GLY 5 -16.793 -2.417 -7.429 32 H THR 6 HN THR 6 -16.410 -3.572 -5.635 33 HA THR 6 HA THR 6 -15.983 -5.356 -4.290 34 HB THR 6 HB THR 6 -18.132 -6.856 -5.773 35 HG1 THR 6 HG1 THR 6 -19.638 -5.777 -4.523 36 HG21 THR 6 HG21 THR 6 -16.935 -8.035 -3.961 37 HG22 THR 6 HG22 THR 6 -18.656 -7.818 -3.647 38 HG23 THR 6 HG23 THR 6 -17.476 -6.785 -2.840 39 H ALA 7 HN ALA 7 -14.609 -5.113 -6.864 40 HA ALA 7 HA ALA 7 -13.833 -7.935 -7.188 41 HB1 ALA 7 HB1 ALA 7 -14.456 -7.831 -9.312 42 HB2 ALA 7 HB2 ALA 7 -13.155 -6.669 -9.576 43 HB3 ALA 7 HB3 ALA 7 -14.782 -6.102 -9.193 44 HA PRO 8 HA PRO 8 -9.830 -5.347 -7.912 45 HB2 PRO 8 HB2 PRO 8 -10.545 -2.560 -7.353 46 HB3 PRO 8 HB1 PRO 8 -9.721 -3.242 -8.757 47 HG2 PRO 8 HG2 PRO 8 -12.234 -2.277 -8.896 48 HG3 PRO 8 HG1 PRO 8 -11.688 -3.647 -9.881 49 HD2 PRO 8 HD2 PRO 8 -13.313 -3.651 -7.363 50 HD3 PRO 8 HD1 PRO 8 -13.520 -4.613 -8.840 51 H CYS 9 HN CYS 9 -10.713 -6.460 -5.584 52 HA CYS 9 HA CYS 9 -10.313 -6.584 -3.348 53 HB2 CYS 9 HB2 CYS 9 -7.996 -5.966 -4.319 54 HB3 CYS 9 HB1 CYS 9 -8.307 -4.365 -3.658 55 H SER 10 HN SER 10 -10.426 -5.385 -1.266 56 HA SER 10 HA SER 10 -12.620 -3.655 -1.209 57 HB2 SER 10 HB2 SER 10 -11.904 -5.026 0.718 58 HB3 SER 10 HB1 SER 10 -10.479 -4.003 0.905 59 HG SER 10 HG SER 10 -12.369 -3.494 2.259 60 H ARG 11 HN ARG 11 -12.813 -1.435 -0.805 61 HA ARG 11 HA ARG 11 -10.937 0.207 -2.137 62 HB2 ARG 11 HB2 ARG 11 -13.557 0.473 -1.378 63 HB3 ARG 11 HB1 ARG 11 -12.749 1.570 -0.266 64 HG2 ARG 11 HG2 ARG 11 -12.373 1.642 -3.249 65 HG3 ARG 11 HG1 ARG 11 -13.559 2.617 -2.379 66 HD2 ARG 11 HD2 ARG 11 -11.379 3.210 -0.947 67 HD3 ARG 11 HD1 ARG 11 -10.611 2.857 -2.493 68 HE ARG 11 HE ARG 11 -12.851 4.649 -2.694 69 HH11 ARG 11 HH11 ARG 11 -9.418 4.412 -2.111 70 HH12 ARG 11 HH12 ARG 11 -9.096 6.042 -2.598 71 HH21 ARG 11 HH21 ARG 11 -12.429 6.792 -3.335 72 HH22 ARG 11 HH22 ARG 11 -10.806 7.394 -3.292 73 H GLY 12 HN GLY 12 -9.349 1.539 -1.404 74 HA2 GLY 12 HA2 GLY 12 -8.144 2.755 0.227 75 HA3 GLY 12 HA1 GLY 12 -8.960 1.834 1.481 76 H SER 13 HN SER 13 -8.455 -0.760 0.440 77 HA SER 13 HA SER 13 -5.782 -1.125 1.418 78 HB2 SER 13 HB2 SER 13 -6.230 -3.471 1.297 79 HB3 SER 13 HB1 SER 13 -7.722 -2.700 1.838 80 HG SER 13 HG SER 13 -7.992 -4.282 0.139 81 H SER 14 HN SER 14 -4.763 -3.190 -0.051 82 HA SER 14 HA SER 14 -4.676 -2.487 -2.833 83 HB2 SER 14 HB2 SER 14 -2.932 -1.111 -1.222 84 HB3 SER 14 HB1 SER 14 -1.952 -2.479 -1.744 85 HG SER 14 HG SER 14 -2.172 -1.861 -3.824 86 H TRP 15 HN TRP 15 -3.788 -4.083 -4.135 87 HA TRP 15 HA TRP 15 -3.705 -6.704 -2.962 88 HB2 TRP 15 HB2 TRP 15 -4.739 -6.696 -5.051 89 HB3 TRP 15 HB1 TRP 15 -3.556 -5.597 -5.746 90 HD1 TRP 15 HD1 TRP 15 -1.670 -6.657 -7.146 91 HE1 TRP 15 HE1 TRP 15 -0.912 -9.063 -7.654 92 HE3 TRP 15 HE3 TRP 15 -4.624 -9.169 -3.813 93 HZ2 TRP 15 HZ2 TRP 15 -1.489 -11.672 -6.760 94 HZ3 TRP 15 HZ3 TRP 15 -4.462 -11.619 -3.705 95 HH2 TRP 15 HH2 TRP 15 -2.925 -12.846 -5.151 96 H SER 16 HN SER 16 -1.917 -8.235 -3.393 97 HA SER 16 HA SER 16 0.693 -6.948 -3.567 98 HB2 SER 16 HB2 SER 16 -0.235 -7.684 -1.166 99 HB3 SER 16 HB1 SER 16 0.435 -9.231 -1.687 100 HG SER 16 HG SER 16 1.740 -7.188 -0.681 101 H ALA 17 HN ALA 17 2.302 -8.136 -4.549 102 HA ALA 17 HA ALA 17 1.393 -10.608 -5.862 103 HB1 ALA 17 HB1 ALA 17 2.497 -10.010 -7.746 104 HB2 ALA 17 HB2 ALA 17 3.804 -9.220 -6.865 105 HB3 ALA 17 HB3 ALA 17 2.262 -8.392 -7.085 106 H ASP 18 HN ASP 18 3.732 -9.280 -3.699 107 HA ASP 18 HA ASP 18 5.860 -11.031 -3.924 108 HB2 ASP 18 HB2 ASP 18 5.579 -8.986 -2.384 109 HB3 ASP 18 HB1 ASP 18 4.828 -10.106 -1.249 110 H LEU 19 HN LEU 19 2.710 -11.539 -2.500 111 HA LEU 19 HA LEU 19 3.271 -14.386 -2.325 112 HB2 LEU 19 HB2 LEU 19 2.183 -14.431 -0.024 113 HB3 LEU 19 HB1 LEU 19 3.840 -13.867 -0.118 114 HG LEU 19 HG LEU 19 2.061 -11.626 -0.367 115 HD11 LEU 19 HD11 LEU 19 1.715 -13.086 2.231 116 HD12 LEU 19 HD12 LEU 19 0.571 -13.259 0.901 117 HD13 LEU 19 HD13 LEU 19 0.842 -11.676 1.630 118 HD21 LEU 19 HD21 LEU 19 4.225 -12.520 1.498 119 HD22 LEU 19 HD22 LEU 19 3.295 -11.059 1.830 120 HD23 LEU 19 HD23 LEU 19 4.227 -11.189 0.339 121 H ASP 20 HN ASP 20 1.528 -12.422 -3.826 122 HA ASP 20 HA ASP 20 -0.638 -12.168 -4.523 123 HB2 ASP 20 HB2 ASP 20 -0.076 -15.080 -4.341 124 HB3 ASP 20 HB1 ASP 20 -1.752 -14.609 -4.610 125 H LYS 21 HN LYS 21 -1.268 -10.983 -2.616 126 HA LYS 21 HA LYS 21 -3.626 -12.007 -1.445 127 HB2 LYS 21 HB2 LYS 21 -1.151 -12.506 -0.024 128 HB3 LYS 21 HB1 LYS 21 -2.234 -11.504 0.932 129 HG2 LYS 21 HG2 LYS 21 -2.851 -14.206 -0.242 130 HG3 LYS 21 HG1 LYS 21 -2.588 -13.824 1.460 131 HD2 LYS 21 HD2 LYS 21 -4.735 -13.299 1.710 132 HD3 LYS 21 HD1 LYS 21 -4.626 -12.108 0.412 133 HE2 LYS 21 HE2 LYS 21 -4.762 -14.938 -0.420 134 HE3 LYS 21 HE1 LYS 21 -6.218 -14.276 0.322 135 HZ1 LYS 21 HZ1 LYS 21 -5.663 -12.331 -1.366 136 HZ2 LYS 21 HZ2 LYS 21 -6.600 -13.668 -1.808 137 HZ3 LYS 21 HZ3 LYS 21 -4.962 -13.611 -2.222 138 H CYS 22 HN CYS 22 -4.908 -10.353 -0.884 139 HA CYS 22 HA CYS 22 -4.015 -7.684 -1.283 140 HB2 CYS 22 HB2 CYS 22 -6.557 -9.043 -0.748 141 HB3 CYS 22 HB1 CYS 22 -6.450 -7.445 -0.020 142 H MET 23 HN MET 23 -4.279 -5.934 0.307 143 HA MET 23 HA MET 23 -4.348 -6.498 3.087 144 HB2 MET 23 HB2 MET 23 -1.834 -6.823 1.831 145 HB3 MET 23 HB1 MET 23 -1.749 -5.328 2.754 146 HG2 MET 23 HG2 MET 23 -1.821 -6.384 4.733 147 HG3 MET 23 HG1 MET 23 -2.948 -7.613 4.160 148 HE1 MET 23 HE1 MET 23 0.594 -8.586 5.762 149 HE2 MET 23 HE2 MET 23 -0.739 -9.735 5.641 150 HE3 MET 23 HE3 MET 23 -1.052 -8.069 6.129 151 H ASP 24 HN ASP 24 -4.706 -4.673 4.276 152 HA ASP 24 HA ASP 24 -5.553 -2.353 2.951 153 HB2 ASP 24 HB2 ASP 24 -5.212 -3.209 5.755 154 HB3 ASP 24 HB1 ASP 24 -5.145 -1.468 5.495 155 H CYS 25 HN CYS 25 -4.714 -0.152 3.245 156 HA CYS 25 HA CYS 25 -1.965 -0.011 2.509 157 HB2 CYS 25 HB2 CYS 25 -3.718 1.540 1.655 158 HB3 CYS 25 HB1 CYS 25 -3.826 2.252 3.260 159 H ALA 26 HN ALA 26 -3.749 0.482 5.472 160 HA ALA 26 HA ALA 26 -1.534 1.706 6.856 161 HB1 ALA 26 HB1 ALA 26 -3.926 2.208 7.367 162 HB2 ALA 26 HB2 ALA 26 -2.961 1.753 8.772 163 HB3 ALA 26 HB3 ALA 26 -4.065 0.586 8.045 164 H SER 27 HN SER 27 0.188 0.329 6.942 165 HA SER 27 HA SER 27 0.222 -1.658 8.929 166 HB2 SER 27 HB2 SER 27 -0.937 -2.677 6.701 167 HB3 SER 27 HB1 SER 27 0.756 -3.039 6.369 168 HG SER 27 HG SER 27 -0.475 -3.664 8.837 169 H CYS 28 HN CYS 28 1.689 -0.501 5.934 170 HA CYS 28 HA CYS 28 4.331 -1.274 6.781 171 HB2 CYS 28 HB2 CYS 28 3.154 -0.069 4.320 172 HB3 CYS 28 HB1 CYS 28 4.878 0.131 4.612 173 H ARG 29 HN ARG 29 3.474 0.315 8.719 174 HA ARG 29 HA ARG 29 4.636 2.963 8.170 175 HB2 ARG 29 HB2 ARG 29 2.434 2.045 9.962 176 HB3 ARG 29 HB1 ARG 29 3.388 3.437 10.456 177 HG2 ARG 29 HG2 ARG 29 2.713 4.701 8.606 178 HG3 ARG 29 HG1 ARG 29 2.123 3.279 7.743 179 HD2 ARG 29 HD2 ARG 29 0.262 3.063 9.194 180 HD3 ARG 29 HD1 ARG 29 0.928 4.230 10.335 181 HE ARG 29 HE ARG 29 0.657 5.678 8.071 182 HH11 ARG 29 HH11 ARG 29 -1.533 3.636 9.863 183 HH12 ARG 29 HH12 ARG 29 -2.943 4.528 9.401 184 HH21 ARG 29 HH21 ARG 29 -1.197 6.854 7.463 185 HH22 ARG 29 HH22 ARG 29 -2.753 6.355 8.039 186 H ALA 30 HN ALA 30 4.838 0.109 10.137 187 HA ALA 30 HA ALA 30 6.896 1.349 11.822 188 HB1 ALA 30 HB1 ALA 30 5.687 -1.377 12.207 189 HB2 ALA 30 HB2 ALA 30 4.956 0.094 12.850 190 HB3 ALA 30 HB3 ALA 30 6.566 -0.394 13.379 191 H ARG 31 HN ARG 31 6.370 -1.174 9.450 192 HA ARG 31 HA ARG 31 9.225 -1.370 9.019 193 HB2 ARG 31 HB2 ARG 31 7.603 -3.594 10.187 194 HB3 ARG 31 HB1 ARG 31 8.912 -3.982 9.077 195 HG2 ARG 31 HG2 ARG 31 10.125 -4.042 10.965 196 HG3 ARG 31 HG1 ARG 31 10.195 -2.295 10.726 197 HD2 ARG 31 HD2 ARG 31 9.452 -2.272 12.862 198 HD3 ARG 31 HD1 ARG 31 7.887 -2.462 12.074 199 HE ARG 31 HE ARG 31 8.695 -5.013 12.445 200 HH11 ARG 31 HH11 ARG 31 8.432 -2.266 14.581 201 HH12 ARG 31 HH12 ARG 31 8.106 -3.229 15.983 202 HH21 ARG 31 HH21 ARG 31 8.271 -6.282 14.287 203 HH22 ARG 31 HH22 ARG 31 8.017 -5.509 15.817 204 HA PRO 32 HA PRO 32 6.704 -1.452 5.131 205 HB2 PRO 32 HB2 PRO 32 9.305 -0.407 4.151 206 HB3 PRO 32 HB1 PRO 32 7.667 0.182 3.845 207 HG2 PRO 32 HG2 PRO 32 9.308 1.494 5.489 208 HG3 PRO 32 HG1 PRO 32 7.575 1.357 5.842 209 HD2 PRO 32 HD2 PRO 32 9.879 -0.128 7.038 210 HD3 PRO 32 HD1 PRO 32 8.405 0.486 7.817 211 H HIS 33 HN HIS 33 6.590 -3.559 4.582 212 HA HIS 33 HA HIS 33 8.778 -4.694 3.080 213 HB2 HIS 33 HB2 HIS 33 7.938 -5.784 5.749 214 HB3 HIS 33 HB1 HIS 33 8.555 -6.866 4.505 215 HD1 HIS 33 HD1 HIS 33 11.063 -6.640 3.875 216 HD2 HIS 33 HD2 HIS 33 9.839 -4.138 6.958 217 HE1 HIS 33 HE1 HIS 33 13.181 -5.776 4.919 218 HE2 HIS 33 HE2 HIS 33 12.415 -4.334 6.838 219 H SER 34 HN SER 34 6.658 -4.057 1.823 220 HA SER 34 HA SER 34 5.511 -6.482 0.937 221 HB2 SER 34 HB2 SER 34 4.156 -5.227 3.095 222 HB3 SER 34 HB1 SER 34 3.174 -4.988 1.651 223 HG SER 34 HG SER 34 3.188 -7.221 1.327 224 H ASP 35 HN ASP 35 4.370 -6.242 -0.998 225 HA ASP 35 HA ASP 35 5.002 -3.850 -2.439 226 HB2 ASP 35 HB2 ASP 35 4.015 -6.558 -3.108 227 HB3 ASP 35 HB1 ASP 35 3.531 -5.266 -4.204 228 H PHE 36 HN PHE 36 2.163 -5.266 -0.984 229 HA PHE 36 HA PHE 36 0.179 -3.842 -2.333 230 HB2 PHE 36 HB2 PHE 36 -1.294 -4.422 -0.547 231 HB3 PHE 36 HB1 PHE 36 -0.177 -5.766 -0.749 232 HD1 PHE 36 HD2 PHE 36 -0.843 -2.761 1.321 233 HD2 PHE 36 HD1 PHE 36 1.085 -6.544 1.050 234 HE1 PHE 36 HE2 PHE 36 -0.280 -2.642 3.713 235 HE2 PHE 36 HE1 PHE 36 1.647 -6.434 3.441 236 HZ PHE 36 HZ PHE 36 0.965 -4.481 4.776 237 H CYS 37 HN CYS 37 2.057 -2.952 0.541 238 HA CYS 37 HA CYS 37 0.668 -0.478 0.904 239 HB2 CYS 37 HB2 CYS 37 2.563 0.036 2.480 240 HB3 CYS 37 HB1 CYS 37 1.675 -1.439 2.841 241 H LEU 38 HN LEU 38 3.519 -1.507 -0.828 242 HA LEU 38 HA LEU 38 4.610 1.067 -1.294 243 HB2 LEU 38 HB2 LEU 38 5.694 -1.261 -1.575 244 HB3 LEU 38 HB1 LEU 38 4.938 -1.265 -3.157 245 HG LEU 38 HG LEU 38 6.407 1.196 -2.691 246 HD11 LEU 38 HD11 LEU 38 8.067 0.247 -1.476 247 HD12 LEU 38 HD12 LEU 38 8.617 -0.241 -3.080 248 HD13 LEU 38 HD13 LEU 38 7.726 -1.378 -2.069 249 HD21 LEU 38 HD21 LEU 38 7.247 -0.728 -4.757 250 HD22 LEU 38 HD22 LEU 38 6.859 0.987 -4.889 251 HD23 LEU 38 HD23 LEU 38 5.563 -0.209 -4.828 252 H GLY 39 HN GLY 39 1.864 -0.516 -2.541 253 HA2 GLY 39 HA2 GLY 39 1.823 1.228 -4.915 254 HA3 GLY 39 HA1 GLY 39 0.890 -0.247 -4.727 255 H CYS 40 HN CYS 40 0.328 0.701 -1.871 256 HA CYS 40 HA CYS 40 -2.168 1.949 -2.483 257 HB2 CYS 40 HB2 CYS 40 -2.708 1.657 -0.216 258 HB3 CYS 40 HB1 CYS 40 -1.658 0.295 -0.583 259 H ALA 41 HN ALA 41 0.903 3.197 -2.204 260 HA ALA 41 HA ALA 41 -0.059 5.880 -2.116 261 HB1 ALA 41 HB1 ALA 41 1.774 6.098 -0.076 262 HB2 ALA 41 HB2 ALA 41 0.902 4.615 0.318 263 HB3 ALA 41 HB3 ALA 41 0.019 6.127 0.101 264 H ALA 42 HN ALA 42 2.010 7.400 -1.857 265 HA ALA 42 HA ALA 42 3.965 6.356 -3.782 266 HB1 ALA 42 HB1 ALA 42 4.100 8.416 -4.691 267 HB2 ALA 42 HB2 ALA 42 3.983 9.230 -3.130 268 HB3 ALA 42 HB3 ALA 42 2.526 8.629 -3.923 269 H ALA 43 HN ALA 43 6.167 7.677 -3.500 270 HA ALA 43 HA ALA 43 7.501 6.609 -1.329 271 HB1 ALA 43 HB1 ALA 43 8.102 8.694 -3.332 272 HB2 ALA 43 HB2 ALA 43 9.000 7.239 -2.901 273 HB3 ALA 43 HB3 ALA 43 9.108 8.675 -1.883 274 HA PRO 44 HA PRO 44 5.978 9.566 1.741 275 HB2 PRO 44 HB2 PRO 44 6.231 7.996 3.882 276 HB3 PRO 44 HB1 PRO 44 4.949 7.718 2.695 277 HG2 PRO 44 HG2 PRO 44 7.547 6.284 3.051 278 HG3 PRO 44 HG1 PRO 44 5.948 5.627 2.661 279 HD2 PRO 44 HD2 PRO 44 7.958 6.136 0.816 280 HD3 PRO 44 HD1 PRO 44 6.234 5.974 0.429 281 HA PRO 45 HA PRO 45 10.303 10.727 2.630 282 HB2 PRO 45 HB2 PRO 45 9.784 13.343 3.106 283 HB3 PRO 45 HB1 PRO 45 9.939 12.683 1.474 284 HG2 PRO 45 HG2 PRO 45 7.462 13.289 3.044 285 HG3 PRO 45 HG1 PRO 45 7.815 13.623 1.338 286 HD2 PRO 45 HD2 PRO 45 6.311 11.515 2.129 287 HD3 PRO 45 HD1 PRO 45 7.343 11.465 0.686 288 H ALA 46 HN ALA 46 7.475 11.825 4.487 289 HA ALA 46 HA ALA 46 8.816 11.028 6.952 290 HB1 ALA 46 HB1 ALA 46 9.455 13.204 7.188 291 HB2 ALA 46 HB2 ALA 46 7.844 13.304 7.896 292 HB3 ALA 46 HB3 ALA 46 8.108 13.820 6.231 293 HA PRO 47 HA PRO 47 4.790 9.668 8.118 294 HB2 PRO 47 HB2 PRO 47 4.790 10.060 10.804 295 HB3 PRO 47 HB1 PRO 47 5.726 8.782 10.020 296 HG2 PRO 47 HG2 PRO 47 6.625 11.468 10.987 297 HG3 PRO 47 HG1 PRO 47 7.426 9.894 11.153 298 HD2 PRO 47 HD2 PRO 47 8.152 11.707 9.277 299 HD3 PRO 47 HD1 PRO 47 8.269 9.956 9.007 300 H PHE 48 HN PHE 48 3.252 10.998 7.265 301 HA PHE 48 HA PHE 48 2.695 13.548 8.593 302 HB2 PHE 48 HB2 PHE 48 2.942 13.365 6.065 303 HB3 PHE 48 HB1 PHE 48 1.409 12.503 6.071 304 HD1 PHE 48 HD1 PHE 48 2.868 15.659 7.431 305 HD2 PHE 48 HD2 PHE 48 -0.485 13.723 5.663 306 HE1 PHE 48 HE1 PHE 48 1.668 17.805 7.368 307 HE2 PHE 48 HE2 PHE 48 -1.692 15.867 5.596 308 HZ PHE 48 HZ PHE 48 -0.615 17.911 6.449 309 H ARG 49 HN ARG 49 0.875 13.930 9.731 310 HA ARG 49 HA ARG 49 -0.786 11.656 10.398 311 HB2 ARG 49 HB2 ARG 49 -0.059 14.157 11.639 312 HB3 ARG 49 HB1 ARG 49 -1.806 13.959 11.653 313 HG2 ARG 49 HG2 ARG 49 0.162 11.925 12.679 314 HG3 ARG 49 HG1 ARG 49 -0.714 13.086 13.678 315 HD2 ARG 49 HD2 ARG 49 -2.840 12.114 12.759 316 HD3 ARG 49 HD1 ARG 49 -1.861 10.846 12.024 317 HE ARG 49 HE ARG 49 -1.378 11.118 14.829 318 HH11 ARG 49 HH11 ARG 49 -3.524 9.719 12.460 319 HH12 ARG 49 HH12 ARG 49 -4.053 8.445 13.506 320 HH21 ARG 49 HH21 ARG 49 -2.074 9.444 16.209 321 HH22 ARG 49 HH22 ARG 49 -3.230 8.289 15.635 322 H LEU 50 HN LEU 50 -3.238 12.465 10.831 323 HA LEU 50 HA LEU 50 -4.315 12.822 8.199 324 HB2 LEU 50 HB2 LEU 50 -5.377 12.218 10.896 325 HB3 LEU 50 HB1 LEU 50 -6.487 12.981 9.775 326 HG LEU 50 HG LEU 50 -4.988 10.624 8.776 327 HD11 LEU 50 HD11 LEU 50 -6.001 10.323 11.235 328 HD12 LEU 50 HD12 LEU 50 -6.000 9.038 10.026 329 HD13 LEU 50 HD13 LEU 50 -7.451 10.008 10.282 330 HD21 LEU 50 HD21 LEU 50 -6.428 11.293 7.162 331 HD22 LEU 50 HD22 LEU 50 -7.553 12.018 8.310 332 HD23 LEU 50 HD23 LEU 50 -7.542 10.271 8.070 333 H LEU 51 HN LEU 51 -5.216 14.592 7.300 334 HA LEU 51 HA LEU 51 -5.177 17.067 8.894 335 HB2 LEU 51 HB2 LEU 51 -3.846 16.523 6.554 336 HB3 LEU 51 HB1 LEU 51 -5.278 17.355 5.980 337 HG LEU 51 HG LEU 51 -4.750 19.247 7.498 338 HD11 LEU 51 HD11 LEU 51 -2.581 17.397 8.286 339 HD12 LEU 51 HD12 LEU 51 -3.460 18.592 9.239 340 HD13 LEU 51 HD13 LEU 51 -2.167 19.107 8.155 341 HD21 LEU 51 HD21 LEU 51 -3.421 20.231 5.952 342 HD22 LEU 51 HD22 LEU 51 -3.793 18.765 5.044 343 HD23 LEU 51 HD23 LEU 51 -2.271 18.894 5.927 344 H TRP 52 HN TRP 52 -6.614 18.664 7.092 345 HA TRP 52 HA TRP 52 -9.116 17.472 6.425 346 HB2 TRP 52 HB2 TRP 52 -8.826 18.906 9.026 347 HB3 TRP 52 HB1 TRP 52 -10.311 19.137 8.110 348 HD1 TRP 52 HD1 TRP 52 -9.399 17.272 10.905 349 HE1 TRP 52 HE1 TRP 52 -10.571 14.985 11.062 350 HE3 TRP 52 HE3 TRP 52 -10.959 16.822 6.056 351 HZ2 TRP 52 HZ2 TRP 52 -11.969 13.224 9.357 352 HZ3 TRP 52 HZ3 TRP 52 -12.206 14.806 5.401 353 HH2 TRP 52 HH2 TRP 52 -12.700 13.044 7.019 354 HA PRO 53 HA PRO 53 -9.461 22.206 5.579 355 HB2 PRO 53 HB2 PRO 53 -7.449 23.809 6.475 356 HB3 PRO 53 HB1 PRO 53 -8.909 23.469 7.413 357 HG2 PRO 53 HG2 PRO 53 -6.194 22.223 7.616 358 HG3 PRO 53 HG1 PRO 53 -7.283 22.751 8.913 359 HD2 PRO 53 HD2 PRO 53 -7.062 20.162 8.198 360 HD3 PRO 53 HD1 PRO 53 -8.598 20.858 8.751 Start of MODEL 14 1 H1 GLU 1 HT1 GLU 1 -9.556 -2.306 11.111 2 H2 GLU 1 HT2 GLU 1 -9.242 -3.420 12.378 3 H3 GLU 1 HT3 GLU 1 -8.121 -2.165 12.036 4 HA GLU 1 HA GLU 1 -9.554 -1.838 14.008 5 HB2 GLU 1 HB2 GLU 1 -9.365 0.070 11.688 6 HB3 GLU 1 HB1 GLU 1 -10.085 0.563 13.214 7 HG2 GLU 1 HG2 GLU 1 -8.036 0.165 14.383 8 HG3 GLU 1 HG1 GLU 1 -7.303 -0.548 12.948 9 H GLN 2 HN GLN 2 -11.349 -3.372 13.887 10 HA GLN 2 HA GLN 2 -13.581 -3.801 13.970 11 HB2 GLN 2 HB2 GLN 2 -13.570 -1.298 14.673 12 HB3 GLN 2 HB1 GLN 2 -14.190 -1.008 13.055 13 HG2 GLN 2 HG2 GLN 2 -15.700 -3.113 14.209 14 HG3 GLN 2 HG1 GLN 2 -15.599 -1.799 15.379 15 HE21 GLN 2 HE21 GLN 2 -15.589 0.405 13.809 16 HE22 GLN 2 HE22 GLN 2 -17.073 0.526 12.932 17 H ALA 3 HN ALA 3 -13.377 -1.413 11.324 18 HA ALA 3 HA ALA 3 -14.025 -1.512 9.144 19 HB1 ALA 3 HB1 ALA 3 -12.138 -2.926 8.854 20 HB2 ALA 3 HB2 ALA 3 -13.470 -3.656 7.958 21 HB3 ALA 3 HB3 ALA 3 -12.995 -4.315 9.522 22 HA PRO 4 HA PRO 4 -18.209 -3.153 10.106 23 HB2 PRO 4 HB2 PRO 4 -19.517 -1.217 8.701 24 HB3 PRO 4 HB1 PRO 4 -18.999 -1.017 10.379 25 HG2 PRO 4 HG2 PRO 4 -17.690 -0.060 7.863 26 HG3 PRO 4 HG1 PRO 4 -17.910 0.790 9.404 27 HD2 PRO 4 HD2 PRO 4 -15.564 -0.352 8.712 28 HD3 PRO 4 HD1 PRO 4 -16.123 -0.283 10.395 29 H GLY 5 HN GLY 5 -16.648 -2.294 7.096 30 HA2 GLY 5 HA2 GLY 5 -18.167 -4.433 5.772 31 HA3 GLY 5 HA1 GLY 5 -18.092 -2.850 5.014 32 H THR 6 HN THR 6 -16.805 -5.840 4.917 33 HA THR 6 HA THR 6 -14.064 -5.032 4.348 34 HB THR 6 HB THR 6 -14.421 -7.085 5.632 35 HG1 THR 6 HG1 THR 6 -12.616 -7.006 4.248 36 HG21 THR 6 HG21 THR 6 -16.085 -8.456 5.157 37 HG22 THR 6 HG22 THR 6 -15.198 -8.954 3.716 38 HG23 THR 6 HG23 THR 6 -16.381 -7.650 3.617 39 H ALA 7 HN ALA 7 -13.040 -5.412 2.342 40 HA ALA 7 HA ALA 7 -14.569 -6.257 0.056 41 HB1 ALA 7 HB1 ALA 7 -14.950 -3.663 0.670 42 HB2 ALA 7 HB2 ALA 7 -14.992 -4.295 -0.975 43 HB3 ALA 7 HB3 ALA 7 -13.526 -3.532 -0.360 44 HA PRO 8 HA PRO 8 -10.548 -7.254 -1.447 45 HB2 PRO 8 HB2 PRO 8 -10.855 -7.048 -4.131 46 HB3 PRO 8 HB1 PRO 8 -11.584 -8.351 -3.184 47 HG2 PRO 8 HG2 PRO 8 -12.828 -5.822 -4.199 48 HG3 PRO 8 HG1 PRO 8 -13.482 -7.471 -4.202 49 HD2 PRO 8 HD2 PRO 8 -14.196 -5.618 -2.357 50 HD3 PRO 8 HD1 PRO 8 -14.125 -7.354 -1.991 51 H CYS 9 HN CYS 9 -10.160 -4.910 -0.418 52 HA CYS 9 HA CYS 9 -8.914 -3.010 -0.497 53 HB2 CYS 9 HB2 CYS 9 -8.000 -4.213 -3.116 54 HB3 CYS 9 HB1 CYS 9 -7.268 -2.797 -2.367 55 H SER 10 HN SER 10 -9.911 -1.127 -0.698 56 HA SER 10 HA SER 10 -10.566 -0.074 -3.299 57 HB2 SER 10 HB2 SER 10 -12.757 -0.628 -1.286 58 HB3 SER 10 HB1 SER 10 -12.950 0.385 -2.716 59 HG SER 10 HG SER 10 -12.230 -1.547 -3.911 60 H ARG 11 HN ARG 11 -10.944 0.321 0.209 61 HA ARG 11 HA ARG 11 -10.327 3.183 -0.138 62 HB2 ARG 11 HB2 ARG 11 -12.584 2.081 1.020 63 HB3 ARG 11 HB1 ARG 11 -11.571 2.459 2.407 64 HG2 ARG 11 HG2 ARG 11 -11.431 4.765 1.742 65 HG3 ARG 11 HG1 ARG 11 -12.296 4.422 0.242 66 HD2 ARG 11 HD2 ARG 11 -13.993 3.438 2.167 67 HD3 ARG 11 HD1 ARG 11 -13.317 4.873 2.938 68 HE ARG 11 HE ARG 11 -14.224 5.326 0.249 69 HH11 ARG 11 HH11 ARG 11 -15.171 5.218 3.606 70 HH12 ARG 11 HH12 ARG 11 -16.533 6.264 3.384 71 HH21 ARG 11 HH21 ARG 11 -16.014 6.703 -0.044 72 HH22 ARG 11 HH22 ARG 11 -17.012 7.108 1.313 73 H GLY 12 HN GLY 12 -8.134 3.131 0.137 74 HA2 GLY 12 HA2 GLY 12 -6.214 3.277 1.409 75 HA3 GLY 12 HA1 GLY 12 -7.176 2.884 2.825 76 H SER 13 HN SER 13 -6.519 1.086 -0.177 77 HA SER 13 HA SER 13 -4.995 -0.892 1.309 78 HB2 SER 13 HB2 SER 13 -7.551 -1.598 -0.149 79 HB3 SER 13 HB1 SER 13 -6.401 -2.768 0.496 80 HG SER 13 HG SER 13 -7.870 -0.846 1.983 81 H SER 14 HN SER 14 -4.341 -2.731 -0.292 82 HA SER 14 HA SER 14 -4.208 -2.048 -3.052 83 HB2 SER 14 HB2 SER 14 -2.018 -1.254 -1.250 84 HB3 SER 14 HB1 SER 14 -1.507 -2.121 -2.698 85 HG SER 14 HG SER 14 -3.289 0.073 -2.796 86 H TRP 15 HN TRP 15 -3.234 -3.675 -4.340 87 HA TRP 15 HA TRP 15 -3.382 -6.295 -3.153 88 HB2 TRP 15 HB2 TRP 15 -4.306 -6.301 -5.279 89 HB3 TRP 15 HB1 TRP 15 -3.098 -5.198 -5.923 90 HD1 TRP 15 HD1 TRP 15 -0.972 -6.242 -7.044 91 HE1 TRP 15 HE1 TRP 15 -0.279 -8.649 -7.639 92 HE3 TRP 15 HE3 TRP 15 -4.512 -8.797 -4.380 93 HZ2 TRP 15 HZ2 TRP 15 -1.124 -11.275 -7.056 94 HZ3 TRP 15 HZ3 TRP 15 -4.502 -11.252 -4.457 95 HH2 TRP 15 HH2 TRP 15 -2.841 -12.466 -5.769 96 H SER 16 HN SER 16 -1.644 -7.933 -3.619 97 HA SER 16 HA SER 16 1.029 -6.802 -3.699 98 HB2 SER 16 HB2 SER 16 -0.073 -7.423 -1.286 99 HB3 SER 16 HB1 SER 16 0.719 -8.943 -1.701 100 HG SER 16 HG SER 16 2.181 -7.642 -0.619 101 H ALA 17 HN ALA 17 2.556 -8.100 -4.634 102 HA ALA 17 HA ALA 17 1.540 -10.578 -5.836 103 HB1 ALA 17 HB1 ALA 17 3.467 -8.508 -6.693 104 HB2 ALA 17 HB2 ALA 17 2.296 -9.430 -7.635 105 HB3 ALA 17 HB3 ALA 17 3.827 -10.168 -7.165 106 H ASP 18 HN ASP 18 3.748 -9.414 -3.488 107 HA ASP 18 HA ASP 18 5.812 -11.235 -3.513 108 HB2 ASP 18 HB2 ASP 18 4.612 -9.447 -1.573 109 HB3 ASP 18 HB1 ASP 18 5.189 -10.921 -0.800 110 H LEU 19 HN LEU 19 2.509 -11.684 -2.442 111 HA LEU 19 HA LEU 19 2.934 -14.556 -2.385 112 HB2 LEU 19 HB2 LEU 19 1.614 -14.637 -0.178 113 HB3 LEU 19 HB1 LEU 19 3.325 -14.256 -0.119 114 HG LEU 19 HG LEU 19 2.123 -11.766 -0.320 115 HD11 LEU 19 HD11 LEU 19 0.057 -13.400 0.370 116 HD12 LEU 19 HD12 LEU 19 0.164 -11.684 0.761 117 HD13 LEU 19 HD13 LEU 19 0.655 -12.891 1.949 118 HD21 LEU 19 HD21 LEU 19 2.683 -12.891 2.371 119 HD22 LEU 19 HD22 LEU 19 3.186 -11.360 1.655 120 HD23 LEU 19 HD23 LEU 19 3.996 -12.857 1.195 121 H ASP 20 HN ASP 20 1.407 -12.438 -3.904 122 HA ASP 20 HA ASP 20 -0.679 -12.047 -4.760 123 HB2 ASP 20 HB2 ASP 20 -0.655 -15.058 -4.494 124 HB3 ASP 20 HB1 ASP 20 -1.869 -14.168 -5.406 125 H LYS 21 HN LYS 21 -1.426 -10.916 -2.872 126 HA LYS 21 HA LYS 21 -3.918 -11.853 -1.951 127 HB2 LYS 21 HB2 LYS 21 -1.621 -12.612 -0.367 128 HB3 LYS 21 HB1 LYS 21 -2.700 -11.579 0.560 129 HG2 LYS 21 HG2 LYS 21 -4.490 -13.077 0.358 130 HG3 LYS 21 HG1 LYS 21 -3.706 -13.967 -0.950 131 HD2 LYS 21 HD2 LYS 21 -2.516 -15.238 0.471 132 HD3 LYS 21 HD1 LYS 21 -2.158 -13.877 1.536 133 HE2 LYS 21 HE2 LYS 21 -4.542 -14.049 2.351 134 HE3 LYS 21 HE1 LYS 21 -4.645 -15.572 1.469 135 HZ1 LYS 21 HZ1 LYS 21 -3.371 -16.630 2.971 136 HZ2 LYS 21 HZ2 LYS 21 -3.882 -15.394 4.007 137 HZ3 LYS 21 HZ3 LYS 21 -2.371 -15.293 3.252 138 H CYS 22 HN CYS 22 -5.121 -10.118 -1.557 139 HA CYS 22 HA CYS 22 -3.954 -7.513 -1.555 140 HB2 CYS 22 HB2 CYS 22 -6.453 -8.565 -2.149 141 HB3 CYS 22 HB1 CYS 22 -6.738 -7.619 -0.693 142 H MET 23 HN MET 23 -4.287 -5.884 0.103 143 HA MET 23 HA MET 23 -5.096 -6.552 2.728 144 HB2 MET 23 HB2 MET 23 -2.975 -7.815 2.677 145 HB3 MET 23 HB1 MET 23 -2.113 -6.331 2.295 146 HG2 MET 23 HG2 MET 23 -2.105 -5.643 4.415 147 HG3 MET 23 HG1 MET 23 -3.775 -6.140 4.685 148 HE1 MET 23 HE1 MET 23 0.138 -7.997 5.218 149 HE2 MET 23 HE2 MET 23 -0.473 -7.375 6.751 150 HE3 MET 23 HE3 MET 23 -0.429 -6.331 5.331 151 H ASP 24 HN ASP 24 -5.422 -4.748 3.936 152 HA ASP 24 HA ASP 24 -5.424 -2.242 2.683 153 HB2 ASP 24 HB2 ASP 24 -5.839 -1.371 5.037 154 HB3 ASP 24 HB1 ASP 24 -6.969 -2.588 4.451 155 H CYS 25 HN CYS 25 -4.248 -0.313 3.243 156 HA CYS 25 HA CYS 25 -1.467 -0.641 3.196 157 HB2 CYS 25 HB2 CYS 25 -2.971 1.843 4.038 158 HB3 CYS 25 HB1 CYS 25 -1.329 1.766 3.407 159 H ALA 26 HN ALA 26 -3.709 -0.194 5.841 160 HA ALA 26 HA ALA 26 -1.645 0.295 7.795 161 HB1 ALA 26 HB1 ALA 26 -3.409 0.368 9.408 162 HB2 ALA 26 HB2 ALA 26 -4.533 -0.404 8.288 163 HB3 ALA 26 HB3 ALA 26 -3.951 1.231 7.968 164 H SER 27 HN SER 27 -0.266 -1.434 7.876 165 HA SER 27 HA SER 27 -0.959 -3.623 9.483 166 HB2 SER 27 HB2 SER 27 -1.964 -4.058 7.007 167 HB3 SER 27 HB1 SER 27 -0.351 -4.741 6.809 168 HG SER 27 HG SER 27 -0.862 -5.889 8.858 169 H CYS 28 HN CYS 28 1.142 -2.631 6.802 170 HA CYS 28 HA CYS 28 3.407 -3.973 7.981 171 HB2 CYS 28 HB2 CYS 28 4.630 -3.098 5.984 172 HB3 CYS 28 HB1 CYS 28 3.235 -4.093 5.586 173 H ARG 29 HN ARG 29 2.659 -2.245 9.823 174 HA ARG 29 HA ARG 29 4.212 0.213 9.476 175 HB2 ARG 29 HB2 ARG 29 1.747 -0.164 10.566 176 HB3 ARG 29 HB1 ARG 29 2.755 -0.214 12.005 177 HG2 ARG 29 HG2 ARG 29 3.754 1.966 11.257 178 HG3 ARG 29 HG1 ARG 29 2.504 2.023 10.013 179 HD2 ARG 29 HD2 ARG 29 2.205 2.161 12.994 180 HD3 ARG 29 HD1 ARG 29 1.631 3.291 11.771 181 HE ARG 29 HE ARG 29 -0.193 1.909 11.363 182 HH11 ARG 29 HH11 ARG 29 1.969 0.441 13.684 183 HH12 ARG 29 HH12 ARG 29 0.819 -0.749 14.184 184 HH21 ARG 29 HH21 ARG 29 -1.702 0.342 12.025 185 HH22 ARG 29 HH22 ARG 29 -1.263 -0.807 13.245 186 H ALA 30 HN ALA 30 4.066 -2.725 11.382 187 HA ALA 30 HA ALA 30 6.281 -1.890 13.070 188 HB1 ALA 30 HB1 ALA 30 4.460 -3.130 14.095 189 HB2 ALA 30 HB2 ALA 30 5.961 -4.049 14.189 190 HB3 ALA 30 HB3 ALA 30 4.738 -4.480 12.994 191 H ARG 31 HN ARG 31 5.656 -3.952 10.320 192 HA ARG 31 HA ARG 31 8.539 -4.366 10.032 193 HB2 ARG 31 HB2 ARG 31 6.487 -6.574 9.788 194 HB3 ARG 31 HB1 ARG 31 8.200 -6.727 9.425 195 HG2 ARG 31 HG2 ARG 31 8.608 -7.252 11.532 196 HG3 ARG 31 HG1 ARG 31 7.963 -5.694 12.054 197 HD2 ARG 31 HD2 ARG 31 5.656 -6.830 11.786 198 HD3 ARG 31 HD1 ARG 31 6.570 -8.337 11.819 199 HE ARG 31 HE ARG 31 7.182 -6.565 13.998 200 HH11 ARG 31 HH11 ARG 31 5.043 -9.082 12.874 201 HH12 ARG 31 HH12 ARG 31 4.601 -9.591 14.469 202 HH21 ARG 31 HH21 ARG 31 6.603 -7.233 16.097 203 HH22 ARG 31 HH22 ARG 31 5.486 -8.541 16.298 204 HA PRO 32 HA PRO 32 6.618 -2.936 6.085 205 HB2 PRO 32 HB2 PRO 32 8.716 -1.374 5.354 206 HB3 PRO 32 HB1 PRO 32 7.430 -0.813 6.429 207 HG2 PRO 32 HG2 PRO 32 10.161 -1.830 7.114 208 HG3 PRO 32 HG1 PRO 32 9.285 -0.441 7.783 209 HD2 PRO 32 HD2 PRO 32 9.432 -2.820 9.064 210 HD3 PRO 32 HD1 PRO 32 8.015 -1.757 9.188 211 H HIS 33 HN HIS 33 6.785 -4.967 5.117 212 HA HIS 33 HA HIS 33 9.006 -5.274 3.320 213 HB2 HIS 33 HB2 HIS 33 9.359 -6.466 5.756 214 HB3 HIS 33 HB1 HIS 33 8.627 -7.772 4.831 215 HD1 HIS 33 HD1 HIS 33 11.420 -5.247 4.220 216 HD2 HIS 33 HD2 HIS 33 10.520 -9.258 3.620 217 HE1 HIS 33 HE1 HIS 33 13.459 -6.237 3.133 218 HE2 HIS 33 HE2 HIS 33 12.858 -8.646 2.701 219 H SER 34 HN SER 34 6.731 -4.803 2.319 220 HA SER 34 HA SER 34 5.740 -7.350 1.348 221 HB2 SER 34 HB2 SER 34 4.285 -5.743 3.140 222 HB3 SER 34 HB1 SER 34 3.544 -5.490 1.559 223 HG SER 34 HG SER 34 3.704 -7.801 3.110 224 H ASP 35 HN ASP 35 3.705 -6.286 -0.265 225 HA ASP 35 HA ASP 35 5.234 -4.636 -2.129 226 HB2 ASP 35 HB2 ASP 35 3.952 -7.199 -2.506 227 HB3 ASP 35 HB1 ASP 35 3.300 -6.003 -3.622 228 H PHE 36 HN PHE 36 2.044 -5.381 -0.836 229 HA PHE 36 HA PHE 36 0.552 -3.542 -2.321 230 HB2 PHE 36 HB2 PHE 36 -1.144 -3.750 -0.601 231 HB3 PHE 36 HB1 PHE 36 -0.429 -5.327 -0.911 232 HD1 PHE 36 HD2 PHE 36 1.132 -6.318 0.723 233 HD2 PHE 36 HD1 PHE 36 -0.964 -2.701 1.519 234 HE1 PHE 36 HE2 PHE 36 1.618 -6.568 3.122 235 HE2 PHE 36 HE1 PHE 36 -0.481 -2.944 3.919 236 HZ PHE 36 HZ PHE 36 0.812 -4.880 4.723 237 H CYS 37 HN CYS 37 2.663 -3.093 0.409 238 HA CYS 37 HA CYS 37 1.699 -0.506 1.138 239 HB2 CYS 37 HB2 CYS 37 4.469 -1.568 1.687 240 HB3 CYS 37 HB1 CYS 37 3.549 -0.397 2.625 241 H LEU 38 HN LEU 38 4.197 -1.713 -1.019 242 HA LEU 38 HA LEU 38 5.456 0.763 -1.536 243 HB2 LEU 38 HB2 LEU 38 5.295 -1.401 -3.598 244 HB3 LEU 38 HB1 LEU 38 6.628 -0.327 -3.227 245 HG LEU 38 HG LEU 38 5.740 -2.757 -1.686 246 HD11 LEU 38 HD11 LEU 38 7.995 -2.046 -3.459 247 HD12 LEU 38 HD12 LEU 38 7.183 -3.592 -3.215 248 HD13 LEU 38 HD13 LEU 38 8.372 -3.027 -2.043 249 HD21 LEU 38 HD21 LEU 38 7.439 -2.229 -0.037 250 HD22 LEU 38 HD22 LEU 38 6.243 -0.936 -0.115 251 HD23 LEU 38 HD23 LEU 38 7.818 -0.727 -0.879 252 H GLY 39 HN GLY 39 2.591 -0.768 -2.789 253 HA2 GLY 39 HA2 GLY 39 2.338 1.086 -5.005 254 HA3 GLY 39 HA1 GLY 39 1.197 -0.176 -4.561 255 H CYS 40 HN CYS 40 1.072 0.734 -1.759 256 HA CYS 40 HA CYS 40 -1.076 2.574 -2.056 257 HB2 CYS 40 HB2 CYS 40 -0.986 0.887 -0.252 258 HB3 CYS 40 HB1 CYS 40 0.383 1.735 0.459 259 H ALA 41 HN ALA 41 2.248 2.866 -0.871 260 HA ALA 41 HA ALA 41 2.103 5.546 -0.046 261 HB1 ALA 41 HB1 ALA 41 4.685 4.637 -1.130 262 HB2 ALA 41 HB2 ALA 41 3.984 3.619 0.129 263 HB3 ALA 41 HB3 ALA 41 4.290 5.326 0.445 264 H ALA 42 HN ALA 42 4.014 6.994 -1.269 265 HA ALA 42 HA ALA 42 3.822 7.016 -4.111 266 HB1 ALA 42 HB1 ALA 42 1.781 7.976 -4.193 267 HB2 ALA 42 HB2 ALA 42 2.698 9.450 -3.879 268 HB3 ALA 42 HB3 ALA 42 1.894 8.612 -2.552 269 H ALA 43 HN ALA 43 5.238 8.491 -5.060 270 HA ALA 43 HA ALA 43 7.091 9.806 -5.202 271 HB1 ALA 43 HB1 ALA 43 7.202 11.523 -3.151 272 HB2 ALA 43 HB2 ALA 43 5.512 11.034 -3.027 273 HB3 ALA 43 HB3 ALA 43 6.120 11.735 -4.527 274 HA PRO 44 HA PRO 44 9.540 7.095 -2.448 275 HB2 PRO 44 HB2 PRO 44 11.713 7.033 -4.098 276 HB3 PRO 44 HB1 PRO 44 10.324 5.955 -4.271 277 HG2 PRO 44 HG2 PRO 44 10.962 8.475 -5.753 278 HG3 PRO 44 HG1 PRO 44 10.333 6.939 -6.376 279 HD2 PRO 44 HD2 PRO 44 8.739 9.067 -5.945 280 HD3 PRO 44 HD1 PRO 44 8.173 7.403 -5.696 281 HA PRO 45 HA PRO 45 11.392 10.875 -0.714 282 HB2 PRO 45 HB2 PRO 45 12.152 8.910 1.377 283 HB3 PRO 45 HB1 PRO 45 11.344 10.473 1.542 284 HG2 PRO 45 HG2 PRO 45 9.982 8.201 1.824 285 HG3 PRO 45 HG1 PRO 45 9.261 9.603 1.013 286 HD2 PRO 45 HD2 PRO 45 10.410 7.108 -0.173 287 HD3 PRO 45 HD1 PRO 45 8.975 8.032 -0.663 288 H ALA 46 HN ALA 46 13.325 11.569 -1.347 289 HA ALA 46 HA ALA 46 15.524 9.627 -1.564 290 HB1 ALA 46 HB1 ALA 46 16.102 10.560 -3.508 291 HB2 ALA 46 HB2 ALA 46 15.962 12.195 -2.863 292 HB3 ALA 46 HB3 ALA 46 14.529 11.357 -3.459 293 HA PRO 47 HA PRO 47 17.268 11.865 1.915 294 HB2 PRO 47 HB2 PRO 47 19.572 10.450 2.092 295 HB3 PRO 47 HB1 PRO 47 18.023 9.829 2.675 296 HG2 PRO 47 HG2 PRO 47 19.445 9.260 0.101 297 HG3 PRO 47 HG1 PRO 47 18.614 8.136 1.193 298 HD2 PRO 47 HD2 PRO 47 17.476 9.072 -1.080 299 HD3 PRO 47 HD1 PRO 47 16.531 8.679 0.371 300 H PHE 48 HN PHE 48 19.458 12.885 2.390 301 HA PHE 48 HA PHE 48 20.661 13.918 -0.093 302 HB2 PHE 48 HB2 PHE 48 19.937 15.416 2.427 303 HB3 PHE 48 HB1 PHE 48 21.011 16.071 1.195 304 HD1 PHE 48 HD1 PHE 48 19.944 15.758 -1.292 305 HD2 PHE 48 HD2 PHE 48 17.786 16.176 2.351 306 HE1 PHE 48 HE1 PHE 48 18.000 16.595 -2.546 307 HE2 PHE 48 HE2 PHE 48 15.836 17.014 1.103 308 HZ PHE 48 HZ PHE 48 15.943 17.224 -1.348 309 H ARG 49 HN ARG 49 22.865 14.793 0.200 310 HA ARG 49 HA ARG 49 25.031 14.642 0.886 311 HB2 ARG 49 HB2 ARG 49 23.712 14.991 3.204 312 HB3 ARG 49 HB1 ARG 49 24.380 13.391 3.495 313 HG2 ARG 49 HG2 ARG 49 25.891 14.996 4.388 314 HG3 ARG 49 HG1 ARG 49 26.630 14.304 2.944 315 HD2 ARG 49 HD2 ARG 49 27.025 16.501 2.516 316 HD3 ARG 49 HD1 ARG 49 25.417 16.373 1.804 317 HE ARG 49 HE ARG 49 24.909 17.076 4.367 318 HH11 ARG 49 HH11 ARG 49 26.964 18.411 1.883 319 HH12 ARG 49 HH12 ARG 49 26.824 20.035 2.465 320 HH21 ARG 49 HH21 ARG 49 24.723 19.211 5.135 321 HH22 ARG 49 HH22 ARG 49 25.553 20.490 4.312 322 H LEU 50 HN LEU 50 23.510 11.876 2.550 323 HA LEU 50 HA LEU 50 25.579 10.108 1.605 324 HB2 LEU 50 HB2 LEU 50 23.808 10.137 3.760 325 HB3 LEU 50 HB1 LEU 50 23.275 8.788 2.776 326 HG LEU 50 HG LEU 50 26.180 8.891 3.241 327 HD11 LEU 50 HD11 LEU 50 26.231 8.460 5.492 328 HD12 LEU 50 HD12 LEU 50 24.547 7.935 5.542 329 HD13 LEU 50 HD13 LEU 50 24.932 9.651 5.416 330 HD21 LEU 50 HD21 LEU 50 24.540 6.550 3.957 331 HD22 LEU 50 HD22 LEU 50 26.015 6.656 2.995 332 HD23 LEU 50 HD23 LEU 50 24.459 7.062 2.270 333 H LEU 51 HN LEU 51 25.547 8.963 -0.208 334 HA LEU 51 HA LEU 51 24.845 7.963 -2.127 335 HB2 LEU 51 HB2 LEU 51 23.282 6.921 -0.235 336 HB3 LEU 51 HB1 LEU 51 22.042 7.750 -1.158 337 HG LEU 51 HG LEU 51 23.695 6.293 -2.979 338 HD11 LEU 51 HD11 LEU 51 24.336 4.875 -1.134 339 HD12 LEU 51 HD12 LEU 51 23.222 4.008 -2.192 340 HD13 LEU 51 HD13 LEU 51 22.648 4.674 -0.663 341 HD21 LEU 51 HD21 LEU 51 20.839 5.961 -2.070 342 HD22 LEU 51 HD22 LEU 51 21.550 5.166 -3.474 343 HD23 LEU 51 HD23 LEU 51 21.413 6.925 -3.432 344 H TRP 52 HN TRP 52 22.983 8.096 -3.860 345 HA TRP 52 HA TRP 52 22.433 10.959 -4.221 346 HB2 TRP 52 HB2 TRP 52 23.254 8.795 -6.016 347 HB3 TRP 52 HB1 TRP 52 21.930 9.764 -6.655 348 HD1 TRP 52 HD1 TRP 52 22.664 11.838 -7.954 349 HE1 TRP 52 HE1 TRP 52 24.788 13.286 -8.074 350 HE3 TRP 52 HE3 TRP 52 25.396 9.578 -4.271 351 HZ2 TRP 52 HZ2 TRP 52 27.292 13.449 -6.779 352 HZ3 TRP 52 HZ3 TRP 52 27.647 10.441 -3.774 353 HH2 TRP 52 HH2 TRP 52 28.574 12.335 -5.003 354 HA PRO 53 HA PRO 53 18.073 10.584 -3.762 355 HB2 PRO 53 HB2 PRO 53 17.879 12.065 -6.342 356 HB3 PRO 53 HB1 PRO 53 17.125 12.417 -4.782 357 HG2 PRO 53 HG2 PRO 53 19.213 13.834 -5.630 358 HG3 PRO 53 HG1 PRO 53 19.052 13.384 -3.922 359 HD2 PRO 53 HD2 PRO 53 20.831 12.238 -6.026 360 HD3 PRO 53 HD1 PRO 53 21.140 12.483 -4.296 Start of MODEL 15 1 H1 GLU 1 HT1 GLU 1 -12.279 -18.773 -14.470 2 H2 GLU 1 HT2 GLU 1 -11.830 -19.408 -16.001 3 H3 GLU 1 HT3 GLU 1 -12.270 -17.757 -15.850 4 HA GLU 1 HA GLU 1 -9.865 -19.122 -14.880 5 HB2 GLU 1 HB2 GLU 1 -10.550 -16.937 -16.821 6 HB3 GLU 1 HB1 GLU 1 -8.948 -17.003 -16.101 7 HG2 GLU 1 HG2 GLU 1 -9.217 -19.555 -16.933 8 HG3 GLU 1 HG1 GLU 1 -10.177 -18.712 -18.148 9 H GLN 2 HN GLN 2 -11.853 -16.200 -14.617 10 HA GLN 2 HA GLN 2 -10.156 -15.112 -12.535 11 HB2 GLN 2 HB2 GLN 2 -12.059 -14.069 -14.377 12 HB3 GLN 2 HB1 GLN 2 -12.625 -13.692 -12.756 13 HG2 GLN 2 HG2 GLN 2 -11.002 -12.196 -12.399 14 HG3 GLN 2 HG1 GLN 2 -9.775 -13.184 -13.191 15 HE21 GLN 2 HE21 GLN 2 -12.507 -11.042 -13.812 16 HE22 GLN 2 HE22 GLN 2 -11.931 -10.449 -15.328 17 H ALA 3 HN ALA 3 -10.944 -14.562 -10.418 18 HA ALA 3 HA ALA 3 -12.598 -16.662 -9.309 19 HB1 ALA 3 HB1 ALA 3 -10.917 -16.358 -7.829 20 HB2 ALA 3 HB2 ALA 3 -12.017 -15.143 -7.175 21 HB3 ALA 3 HB3 ALA 3 -10.706 -14.657 -8.251 22 HA PRO 4 HA PRO 4 -16.345 -14.338 -9.083 23 HB2 PRO 4 HB2 PRO 4 -17.517 -15.471 -6.917 24 HB3 PRO 4 HB1 PRO 4 -17.375 -16.301 -8.470 25 HG2 PRO 4 HG2 PRO 4 -15.682 -16.571 -6.016 26 HG3 PRO 4 HG1 PRO 4 -16.310 -17.838 -7.087 27 HD2 PRO 4 HD2 PRO 4 -13.761 -16.930 -7.236 28 HD3 PRO 4 HD1 PRO 4 -14.656 -17.508 -8.656 29 H GLY 5 HN GLY 5 -14.284 -14.551 -6.250 30 HA2 GLY 5 HA2 GLY 5 -15.568 -12.699 -4.591 31 HA3 GLY 5 HA1 GLY 5 -13.849 -13.062 -4.560 32 H THR 6 HN THR 6 -14.937 -10.514 -4.055 33 HA THR 6 HA THR 6 -13.536 -9.002 -6.104 34 HB THR 6 HB THR 6 -15.617 -7.339 -5.906 35 HG1 THR 6 HG1 THR 6 -16.778 -8.832 -4.574 36 HG21 THR 6 HG21 THR 6 -15.071 -7.859 -8.066 37 HG22 THR 6 HG22 THR 6 -16.643 -8.644 -7.911 38 HG23 THR 6 HG23 THR 6 -15.165 -9.598 -7.788 39 H ALA 7 HN ALA 7 -12.974 -6.855 -5.434 40 HA ALA 7 HA ALA 7 -13.572 -5.994 -2.752 41 HB1 ALA 7 HB1 ALA 7 -11.686 -7.748 -2.619 42 HB2 ALA 7 HB2 ALA 7 -11.483 -6.222 -1.758 43 HB3 ALA 7 HB3 ALA 7 -10.669 -6.479 -3.302 44 HA PRO 8 HA PRO 8 -12.761 -2.157 -4.821 45 HB2 PRO 8 HB2 PRO 8 -12.909 -0.474 -2.735 46 HB3 PRO 8 HB1 PRO 8 -14.335 -1.321 -3.347 47 HG2 PRO 8 HG2 PRO 8 -12.627 -1.956 -0.972 48 HG3 PRO 8 HG1 PRO 8 -14.393 -1.998 -1.125 49 HD2 PRO 8 HD2 PRO 8 -12.790 -4.217 -1.286 50 HD3 PRO 8 HD1 PRO 8 -14.382 -4.087 -2.058 51 H CYS 9 HN CYS 9 -10.421 -3.462 -4.716 52 HA CYS 9 HA CYS 9 -8.430 -2.325 -3.073 53 HB2 CYS 9 HB2 CYS 9 -8.236 -3.758 -5.727 54 HB3 CYS 9 HB1 CYS 9 -6.841 -3.309 -4.751 55 H SER 10 HN SER 10 -6.386 -1.401 -4.448 56 HA SER 10 HA SER 10 -5.482 0.386 -5.531 57 HB2 SER 10 HB2 SER 10 -8.128 0.742 -6.946 58 HB3 SER 10 HB1 SER 10 -6.534 1.269 -7.486 59 HG SER 10 HG SER 10 -7.460 -1.401 -7.230 60 H ARG 11 HN ARG 11 -8.910 1.336 -5.223 61 HA ARG 11 HA ARG 11 -8.253 3.944 -4.302 62 HB2 ARG 11 HB2 ARG 11 -10.911 2.547 -3.993 63 HB3 ARG 11 HB1 ARG 11 -10.612 4.279 -4.050 64 HG2 ARG 11 HG2 ARG 11 -9.719 2.757 -6.405 65 HG3 ARG 11 HG1 ARG 11 -11.463 2.827 -6.146 66 HD2 ARG 11 HD2 ARG 11 -10.984 4.685 -7.491 67 HD3 ARG 11 HD1 ARG 11 -11.150 5.341 -5.863 68 HE ARG 11 HE ARG 11 -8.498 4.884 -6.061 69 HH11 ARG 11 HH11 ARG 11 -10.772 6.572 -8.101 70 HH12 ARG 11 HH12 ARG 11 -9.596 7.694 -8.698 71 HH21 ARG 11 HH21 ARG 11 -6.950 6.360 -6.844 72 HH22 ARG 11 HH22 ARG 11 -7.426 7.574 -7.984 73 H GLY 12 HN GLY 12 -6.752 3.066 -2.591 74 HA2 GLY 12 HA2 GLY 12 -6.968 3.671 -0.152 75 HA3 GLY 12 HA1 GLY 12 -8.249 2.469 -0.114 76 H SER 13 HN SER 13 -7.617 0.229 -0.707 77 HA SER 13 HA SER 13 -5.287 -0.531 0.765 78 HB2 SER 13 HB2 SER 13 -5.994 -2.780 0.423 79 HB3 SER 13 HB1 SER 13 -7.470 -1.836 0.613 80 HG SER 13 HG SER 13 -6.394 -3.029 -1.684 81 H SER 14 HN SER 14 -4.298 -2.705 -0.661 82 HA SER 14 HA SER 14 -3.466 -1.837 -3.267 83 HB2 SER 14 HB2 SER 14 -1.796 -1.351 -0.925 84 HB3 SER 14 HB1 SER 14 -0.969 -2.296 -2.163 85 HG SER 14 HG SER 14 -0.633 -0.209 -2.719 86 H TRP 15 HN TRP 15 -2.558 -3.464 -4.510 87 HA TRP 15 HA TRP 15 -3.144 -6.136 -3.640 88 HB2 TRP 15 HB2 TRP 15 -3.653 -5.777 -5.892 89 HB3 TRP 15 HB1 TRP 15 -2.162 -4.893 -6.192 90 HD1 TRP 15 HD1 TRP 15 -0.240 -6.219 -7.272 91 HE1 TRP 15 HE1 TRP 15 0.188 -8.697 -7.820 92 HE3 TRP 15 HE3 TRP 15 -4.246 -8.294 -4.867 93 HZ2 TRP 15 HZ2 TRP 15 -1.014 -11.195 -7.301 94 HZ3 TRP 15 HZ3 TRP 15 -4.536 -10.733 -4.945 95 HH2 TRP 15 HH2 TRP 15 -2.952 -12.154 -6.139 96 H SER 16 HN SER 16 -1.582 -7.915 -3.814 97 HA SER 16 HA SER 16 1.183 -7.129 -3.354 98 HB2 SER 16 HB2 SER 16 -0.357 -7.745 -1.239 99 HB3 SER 16 HB1 SER 16 0.164 -9.366 -1.697 100 HG SER 16 HG SER 16 2.109 -8.925 -1.021 101 H ALA 17 HN ALA 17 2.724 -8.573 -4.071 102 HA ALA 17 HA ALA 17 1.679 -10.775 -5.713 103 HB1 ALA 17 HB1 ALA 17 4.331 -9.347 -5.902 104 HB2 ALA 17 HB2 ALA 17 2.927 -9.063 -6.932 105 HB3 ALA 17 HB3 ALA 17 3.759 -10.618 -6.983 106 H ASP 18 HN ASP 18 3.743 -10.014 -3.032 107 HA ASP 18 HA ASP 18 5.406 -12.230 -2.924 108 HB2 ASP 18 HB2 ASP 18 5.080 -10.084 -1.348 109 HB3 ASP 18 HB1 ASP 18 4.249 -11.278 -0.356 110 H LEU 19 HN LEU 19 2.013 -11.941 -2.149 111 HA LEU 19 HA LEU 19 1.877 -14.840 -1.847 112 HB2 LEU 19 HB2 LEU 19 2.034 -13.790 0.426 113 HB3 LEU 19 HB1 LEU 19 0.533 -12.954 0.087 114 HG LEU 19 HG LEU 19 0.657 -15.246 1.460 115 HD11 LEU 19 HD11 LEU 19 -1.753 -15.505 0.101 116 HD12 LEU 19 HD12 LEU 19 -1.370 -13.785 0.021 117 HD13 LEU 19 HD13 LEU 19 -1.457 -14.599 1.583 118 HD21 LEU 19 HD21 LEU 19 -0.073 -16.250 -1.273 119 HD22 LEU 19 HD22 LEU 19 0.236 -17.169 0.199 120 HD23 LEU 19 HD23 LEU 19 1.569 -16.381 -0.643 121 H ASP 20 HN ASP 20 1.041 -12.595 -3.745 122 HA ASP 20 HA ASP 20 -0.772 -11.939 -4.989 123 HB2 ASP 20 HB2 ASP 20 -0.678 -14.888 -4.882 124 HB3 ASP 20 HB1 ASP 20 -2.187 -14.205 -5.479 125 H LYS 21 HN LYS 21 -1.681 -10.729 -3.171 126 HA LYS 21 HA LYS 21 -4.430 -11.298 -2.837 127 HB2 LYS 21 HB2 LYS 21 -2.644 -12.390 -0.853 128 HB3 LYS 21 HB1 LYS 21 -3.703 -11.194 -0.120 129 HG2 LYS 21 HG2 LYS 21 -5.648 -12.392 -1.054 130 HG3 LYS 21 HG1 LYS 21 -4.551 -13.622 -1.687 131 HD2 LYS 21 HD2 LYS 21 -3.847 -14.214 0.535 132 HD3 LYS 21 HD1 LYS 21 -4.767 -12.878 1.228 133 HE2 LYS 21 HE2 LYS 21 -6.751 -14.107 -0.050 134 HE3 LYS 21 HE1 LYS 21 -5.696 -15.498 0.193 135 HZ1 LYS 21 HZ1 LYS 21 -7.464 -14.720 1.987 136 HZ2 LYS 21 HZ2 LYS 21 -6.154 -13.781 2.502 137 HZ3 LYS 21 HZ3 LYS 21 -6.006 -15.464 2.416 138 H CYS 22 HN CYS 22 -5.563 -9.507 -2.200 139 HA CYS 22 HA CYS 22 -4.132 -7.025 -2.190 140 HB2 CYS 22 HB2 CYS 22 -6.624 -7.726 -2.988 141 HB3 CYS 22 HB1 CYS 22 -6.987 -7.024 -1.416 142 H MET 23 HN MET 23 -4.079 -5.470 -0.532 143 HA MET 23 HA MET 23 -5.021 -6.156 2.097 144 HB2 MET 23 HB2 MET 23 -2.171 -6.351 1.320 145 HB3 MET 23 HB1 MET 23 -2.505 -5.550 2.849 146 HG2 MET 23 HG2 MET 23 -2.362 -7.636 3.657 147 HG3 MET 23 HG1 MET 23 -4.043 -7.726 3.136 148 HE1 MET 23 HE1 MET 23 -0.479 -8.917 2.767 149 HE2 MET 23 HE2 MET 23 -0.761 -10.457 1.956 150 HE3 MET 23 HE3 MET 23 -1.539 -10.120 3.502 151 H ASP 24 HN ASP 24 -5.237 -4.391 3.444 152 HA ASP 24 HA ASP 24 -5.483 -1.875 2.215 153 HB2 ASP 24 HB2 ASP 24 -6.414 -2.986 4.529 154 HB3 ASP 24 HB1 ASP 24 -5.209 -1.861 5.149 155 H CYS 25 HN CYS 25 -4.490 0.106 3.539 156 HA CYS 25 HA CYS 25 -1.687 0.046 2.939 157 HB2 CYS 25 HB2 CYS 25 -3.634 2.012 3.039 158 HB3 CYS 25 HB1 CYS 25 -2.620 2.380 4.429 159 H ALA 26 HN ALA 26 -3.555 -0.587 5.728 160 HA ALA 26 HA ALA 26 -1.235 -0.158 7.484 161 HB1 ALA 26 HB1 ALA 26 -4.117 -0.596 8.256 162 HB2 ALA 26 HB2 ALA 26 -3.324 0.975 8.136 163 HB3 ALA 26 HB3 ALA 26 -2.785 -0.196 9.341 164 H SER 27 HN SER 27 -0.019 -1.938 7.579 165 HA SER 27 HA SER 27 -0.948 -4.292 8.796 166 HB2 SER 27 HB2 SER 27 -1.647 -4.254 6.135 167 HB3 SER 27 HB1 SER 27 -0.127 -5.147 6.113 168 HG SER 27 HG SER 27 -2.207 -5.755 7.930 169 H CYS 28 HN CYS 28 1.456 -2.871 6.634 170 HA CYS 28 HA CYS 28 3.531 -4.618 7.604 171 HB2 CYS 28 HB2 CYS 28 5.000 -3.283 6.085 172 HB3 CYS 28 HB1 CYS 28 3.630 -4.034 5.276 173 H ARG 29 HN ARG 29 2.634 -3.443 9.786 174 HA ARG 29 HA ARG 29 4.358 -1.134 10.337 175 HB2 ARG 29 HB2 ARG 29 1.738 -1.494 10.937 176 HB3 ARG 29 HB1 ARG 29 2.483 -2.075 12.418 177 HG2 ARG 29 HG2 ARG 29 2.303 0.102 12.981 178 HG3 ARG 29 HG1 ARG 29 3.851 0.195 12.139 179 HD2 ARG 29 HD2 ARG 29 2.793 0.969 10.138 180 HD3 ARG 29 HD1 ARG 29 1.189 0.671 10.810 181 HE ARG 29 HE ARG 29 2.336 2.447 12.536 182 HH11 ARG 29 HH11 ARG 29 1.718 2.408 9.102 183 HH12 ARG 29 HH12 ARG 29 1.542 4.128 8.988 184 HH21 ARG 29 HH21 ARG 29 2.103 4.707 12.389 185 HH22 ARG 29 HH22 ARG 29 1.762 5.433 10.854 186 H ALA 30 HN ALA 30 5.386 -3.841 10.090 187 HA ALA 30 HA ALA 30 7.096 -3.894 12.326 188 HB1 ALA 30 HB1 ALA 30 4.738 -4.881 13.096 189 HB2 ALA 30 HB2 ALA 30 6.273 -5.487 13.718 190 HB3 ALA 30 HB3 ALA 30 5.444 -6.350 12.422 191 H ARG 31 HN ARG 31 5.553 -5.814 9.791 192 HA ARG 31 HA ARG 31 8.151 -7.083 9.236 193 HB2 ARG 31 HB2 ARG 31 5.333 -8.023 8.984 194 HB3 ARG 31 HB1 ARG 31 6.511 -8.626 7.827 195 HG2 ARG 31 HG2 ARG 31 6.653 -10.233 9.437 196 HG3 ARG 31 HG1 ARG 31 7.909 -9.125 9.991 197 HD2 ARG 31 HD2 ARG 31 5.685 -8.106 11.202 198 HD3 ARG 31 HD1 ARG 31 5.342 -9.836 11.214 199 HE ARG 31 HE ARG 31 7.986 -9.286 12.109 200 HH11 ARG 31 HH11 ARG 31 4.644 -9.241 13.113 201 HH12 ARG 31 HH12 ARG 31 5.014 -9.446 14.791 202 HH21 ARG 31 HH21 ARG 31 8.475 -9.556 14.318 203 HH22 ARG 31 HH22 ARG 31 7.189 -9.626 15.476 204 HA PRO 32 HA PRO 32 7.752 -4.186 5.721 205 HB2 PRO 32 HB2 PRO 32 10.382 -4.373 5.005 206 HB3 PRO 32 HB1 PRO 32 9.781 -3.268 6.246 207 HG2 PRO 32 HG2 PRO 32 11.081 -5.945 6.559 208 HG3 PRO 32 HG1 PRO 32 11.336 -4.459 7.493 209 HD2 PRO 32 HD2 PRO 32 9.813 -6.483 8.411 210 HD3 PRO 32 HD1 PRO 32 9.437 -4.785 8.768 211 H HIS 33 HN HIS 33 9.152 -4.537 3.454 212 HA HIS 33 HA HIS 33 9.280 -5.723 1.522 213 HB2 HIS 33 HB2 HIS 33 9.754 -7.764 3.604 214 HB3 HIS 33 HB1 HIS 33 9.236 -8.391 2.044 215 HD1 HIS 33 HD1 HIS 33 11.912 -6.065 3.421 216 HD2 HIS 33 HD2 HIS 33 11.264 -8.700 0.275 217 HE1 HIS 33 HE1 HIS 33 14.097 -6.186 2.185 218 HE2 HIS 33 HE2 HIS 33 13.654 -7.713 0.232 219 H SER 34 HN SER 34 6.918 -4.769 1.763 220 HA SER 34 HA SER 34 5.102 -6.955 1.099 221 HB2 SER 34 HB2 SER 34 3.345 -5.147 2.045 222 HB3 SER 34 HB1 SER 34 4.066 -6.402 3.054 223 HG SER 34 HG SER 34 5.263 -3.862 2.732 224 H ASP 35 HN ASP 35 4.466 -6.805 -0.937 225 HA ASP 35 HA ASP 35 4.934 -4.541 -2.548 226 HB2 ASP 35 HB2 ASP 35 4.133 -7.232 -2.934 227 HB3 ASP 35 HB1 ASP 35 2.924 -6.220 -3.718 228 H PHE 36 HN PHE 36 2.253 -5.488 -0.571 229 HA PHE 36 HA PHE 36 0.353 -3.759 -1.870 230 HB2 PHE 36 HB2 PHE 36 -1.186 -4.430 -0.140 231 HB3 PHE 36 HB1 PHE 36 -0.309 -5.852 -0.695 232 HD1 PHE 36 HD2 PHE 36 1.454 -6.845 0.720 233 HD2 PHE 36 HD1 PHE 36 -1.006 -3.656 2.093 234 HE1 PHE 36 HE2 PHE 36 2.112 -7.342 3.038 235 HE2 PHE 36 HE1 PHE 36 -0.353 -4.146 4.413 236 HZ PHE 36 HZ PHE 36 1.208 -5.992 4.889 237 H CYS 37 HN CYS 37 2.960 -3.095 0.029 238 HA CYS 37 HA CYS 37 1.648 -0.794 1.311 239 HB2 CYS 37 HB2 CYS 37 4.030 -2.450 2.051 240 HB3 CYS 37 HB1 CYS 37 3.948 -0.774 2.587 241 H LEU 38 HN LEU 38 4.442 -1.785 -0.617 242 HA LEU 38 HA LEU 38 5.593 0.777 -0.878 243 HB2 LEU 38 HB2 LEU 38 6.806 -0.172 -2.791 244 HB3 LEU 38 HB1 LEU 38 6.861 -1.218 -1.386 245 HG LEU 38 HG LEU 38 4.882 -2.460 -2.500 246 HD11 LEU 38 HD11 LEU 38 5.584 -0.494 -4.531 247 HD12 LEU 38 HD12 LEU 38 4.141 -1.496 -4.370 248 HD13 LEU 38 HD13 LEU 38 5.588 -2.150 -5.136 249 HD21 LEU 38 HD21 LEU 38 7.765 -2.537 -3.273 250 HD22 LEU 38 HD22 LEU 38 6.617 -3.612 -4.071 251 HD23 LEU 38 HD23 LEU 38 6.825 -3.686 -2.321 252 H GLY 39 HN GLY 39 2.956 -0.810 -2.499 253 HA2 GLY 39 HA2 GLY 39 2.853 1.138 -4.649 254 HA3 GLY 39 HA1 GLY 39 1.742 -0.198 -4.394 255 H CYS 40 HN CYS 40 1.409 0.647 -1.538 256 HA CYS 40 HA CYS 40 -0.696 2.595 -2.046 257 HB2 CYS 40 HB2 CYS 40 -1.134 0.512 -0.737 258 HB3 CYS 40 HB1 CYS 40 -0.051 1.116 0.512 259 H ALA 41 HN ALA 41 2.238 3.294 -1.940 260 HA ALA 41 HA ALA 41 2.798 4.707 0.424 261 HB1 ALA 41 HB1 ALA 41 3.934 5.760 -2.087 262 HB2 ALA 41 HB2 ALA 41 4.245 4.058 -1.745 263 HB3 ALA 41 HB3 ALA 41 4.733 5.294 -0.585 264 H ALA 42 HN ALA 42 1.788 5.984 -2.754 265 HA ALA 42 HA ALA 42 -0.137 7.749 -1.714 266 HB1 ALA 42 HB1 ALA 42 0.904 9.724 -1.382 267 HB2 ALA 42 HB2 ALA 42 2.091 9.436 -2.654 268 HB3 ALA 42 HB3 ALA 42 2.299 8.691 -1.070 269 H ALA 43 HN ALA 43 2.362 7.587 -4.249 270 HA ALA 43 HA ALA 43 0.240 8.084 -6.237 271 HB1 ALA 43 HB1 ALA 43 2.353 9.696 -5.825 272 HB2 ALA 43 HB2 ALA 43 1.566 9.499 -7.391 273 HB3 ALA 43 HB3 ALA 43 3.036 8.597 -7.023 274 HA PRO 44 HA PRO 44 1.678 3.816 -7.117 275 HB2 PRO 44 HB2 PRO 44 -0.673 2.976 -8.171 276 HB3 PRO 44 HB1 PRO 44 -0.368 3.014 -6.431 277 HG2 PRO 44 HG2 PRO 44 -1.848 4.979 -8.137 278 HG3 PRO 44 HG1 PRO 44 -2.277 4.337 -6.540 279 HD2 PRO 44 HD2 PRO 44 -1.148 6.778 -6.878 280 HD3 PRO 44 HD1 PRO 44 -0.859 5.780 -5.439 281 HA PRO 45 HA PRO 45 2.847 4.231 -11.349 282 HB2 PRO 45 HB2 PRO 45 1.789 1.469 -11.733 283 HB3 PRO 45 HB1 PRO 45 3.378 2.133 -12.135 284 HG2 PRO 45 HG2 PRO 45 3.069 0.553 -10.016 285 HG3 PRO 45 HG1 PRO 45 4.151 1.958 -9.955 286 HD2 PRO 45 HD2 PRO 45 1.429 1.608 -8.782 287 HD3 PRO 45 HD1 PRO 45 2.827 2.497 -8.146 288 H ALA 46 HN ALA 46 1.740 5.382 -12.788 289 HA ALA 46 HA ALA 46 -0.973 4.490 -13.524 290 HB1 ALA 46 HB1 ALA 46 -1.559 6.434 -12.527 291 HB2 ALA 46 HB2 ALA 46 -1.108 7.105 -14.093 292 HB3 ALA 46 HB3 ALA 46 0.034 7.158 -12.750 293 HA PRO 47 HA PRO 47 1.548 4.080 -17.361 294 HB2 PRO 47 HB2 PRO 47 -1.014 2.755 -18.104 295 HB3 PRO 47 HB1 PRO 47 0.648 2.215 -18.363 296 HG2 PRO 47 HG2 PRO 47 -0.854 1.111 -16.465 297 HG3 PRO 47 HG1 PRO 47 0.870 1.425 -16.194 298 HD2 PRO 47 HD2 PRO 47 -1.511 2.914 -15.182 299 HD3 PRO 47 HD1 PRO 47 0.038 2.582 -14.381 300 H PHE 48 HN PHE 48 0.502 4.271 -19.758 301 HA PHE 48 HA PHE 48 -0.320 6.983 -19.962 302 HB2 PHE 48 HB2 PHE 48 0.063 4.748 -21.929 303 HB3 PHE 48 HB1 PHE 48 -0.677 6.261 -22.441 304 HD1 PHE 48 HD2 PHE 48 0.835 8.261 -20.976 305 HD2 PHE 48 HD1 PHE 48 2.169 4.690 -22.867 306 HE1 PHE 48 HE2 PHE 48 3.067 9.254 -21.268 307 HE2 PHE 48 HE1 PHE 48 4.404 5.675 -23.161 308 HZ PHE 48 HZ PHE 48 4.855 7.961 -22.362 309 H ARG 49 HN ARG 49 -2.295 7.754 -19.667 310 HA ARG 49 HA ARG 49 -4.591 5.977 -20.155 311 HB2 ARG 49 HB2 ARG 49 -3.999 8.003 -18.089 312 HB3 ARG 49 HB1 ARG 49 -5.643 8.020 -18.710 313 HG2 ARG 49 HG2 ARG 49 -4.422 5.441 -17.842 314 HG3 ARG 49 HG1 ARG 49 -5.040 6.573 -16.638 315 HD2 ARG 49 HD2 ARG 49 -7.227 6.523 -17.637 316 HD3 ARG 49 HD1 ARG 49 -6.636 5.544 -18.978 317 HE ARG 49 HE ARG 49 -6.072 4.038 -16.795 318 HH11 ARG 49 HH11 ARG 49 -8.978 5.566 -17.979 319 HH12 ARG 49 HH12 ARG 49 -10.032 4.377 -17.292 320 HH21 ARG 49 HH21 ARG 49 -7.457 2.473 -15.891 321 HH22 ARG 49 HH22 ARG 49 -9.169 2.620 -16.107 322 H LEU 50 HN LEU 50 -3.676 9.419 -20.314 323 HA LEU 50 HA LEU 50 -5.571 9.730 -22.546 324 HB2 LEU 50 HB2 LEU 50 -5.821 11.115 -20.401 325 HB3 LEU 50 HB1 LEU 50 -4.389 11.977 -20.934 326 HG LEU 50 HG LEU 50 -5.832 12.246 -23.155 327 HD11 LEU 50 HD11 LEU 50 -7.998 12.361 -21.094 328 HD12 LEU 50 HD12 LEU 50 -7.671 10.873 -21.982 329 HD13 LEU 50 HD13 LEU 50 -8.131 12.337 -22.853 330 HD21 LEU 50 HD21 LEU 50 -6.699 14.401 -22.141 331 HD22 LEU 50 HD22 LEU 50 -4.958 14.135 -22.052 332 HD23 LEU 50 HD23 LEU 50 -5.964 13.869 -20.629 333 H LEU 51 HN LEU 51 -4.673 9.814 -24.488 334 HA LEU 51 HA LEU 51 -1.849 10.345 -24.796 335 HB2 LEU 51 HB2 LEU 51 -4.038 9.307 -26.501 336 HB3 LEU 51 HB1 LEU 51 -2.724 10.123 -27.328 337 HG LEU 51 HG LEU 51 -1.423 8.388 -25.598 338 HD11 LEU 51 HD11 LEU 51 -3.300 6.583 -26.968 339 HD12 LEU 51 HD12 LEU 51 -3.944 7.439 -25.566 340 HD13 LEU 51 HD13 LEU 51 -2.508 6.427 -25.400 341 HD21 LEU 51 HD21 LEU 51 -0.442 8.511 -27.637 342 HD22 LEU 51 HD22 LEU 51 -1.981 8.551 -28.498 343 HD23 LEU 51 HD23 LEU 51 -1.349 7.020 -27.894 344 H TRP 52 HN TRP 52 -1.069 11.867 -26.465 345 HA TRP 52 HA TRP 52 -2.815 14.176 -26.899 346 HB2 TRP 52 HB2 TRP 52 -0.130 14.230 -25.528 347 HB3 TRP 52 HB1 TRP 52 -0.825 15.659 -26.286 348 HD1 TRP 52 HD1 TRP 52 -1.407 13.259 -23.343 349 HE1 TRP 52 HE1 TRP 52 -2.938 14.426 -21.633 350 HE3 TRP 52 HE3 TRP 52 -2.567 17.455 -26.024 351 HZ2 TRP 52 HZ2 TRP 52 -4.437 16.810 -21.447 352 HZ3 TRP 52 HZ3 TRP 52 -4.056 19.129 -25.008 353 HH2 TRP 52 HH2 TRP 52 -4.972 18.813 -22.767 354 HA PRO 53 HA PRO 53 -1.009 14.197 -30.919 355 HB2 PRO 53 HB2 PRO 53 -1.120 16.834 -31.557 356 HB3 PRO 53 HB1 PRO 53 -2.550 15.799 -31.504 357 HG2 PRO 53 HG2 PRO 53 -1.525 17.718 -29.449 358 HG3 PRO 53 HG1 PRO 53 -3.189 17.454 -30.001 359 HD2 PRO 53 HD2 PRO 53 -2.240 16.405 -27.693 360 HD3 PRO 53 HD1 PRO 53 -3.460 15.579 -28.683 Start of MODEL 16 1 H1 GLU 1 HT1 GLU 1 -27.140 2.137 -0.743 2 H2 GLU 1 HT2 GLU 1 -25.764 2.717 0.102 3 H3 GLU 1 HT3 GLU 1 -26.664 1.397 0.728 4 HA GLU 1 HA GLU 1 -25.143 1.422 -1.792 5 HB2 GLU 1 HB2 GLU 1 -24.433 0.952 0.981 6 HB3 GLU 1 HB1 GLU 1 -24.136 -0.478 0.001 7 HG2 GLU 1 HG2 GLU 1 -23.201 2.077 -1.128 8 HG3 GLU 1 HG1 GLU 1 -22.368 1.512 0.320 9 H GLN 2 HN GLN 2 -24.642 -1.046 -2.227 10 HA GLN 2 HA GLN 2 -27.244 -2.319 -2.492 11 HB2 GLN 2 HB2 GLN 2 -24.553 -2.747 -3.748 12 HB3 GLN 2 HB1 GLN 2 -25.786 -3.995 -3.853 13 HG2 GLN 2 HG2 GLN 2 -27.277 -2.021 -4.708 14 HG3 GLN 2 HG1 GLN 2 -25.719 -1.283 -5.077 15 HE21 GLN 2 HE21 GLN 2 -28.121 -2.854 -6.469 16 HE22 GLN 2 HE22 GLN 2 -27.277 -3.757 -7.677 17 H ALA 3 HN ALA 3 -27.181 -4.814 -2.326 18 HA ALA 3 HA ALA 3 -26.638 -5.466 0.384 19 HB1 ALA 3 HB1 ALA 3 -27.139 -7.872 -0.686 20 HB2 ALA 3 HB2 ALA 3 -27.809 -6.843 -1.952 21 HB3 ALA 3 HB3 ALA 3 -28.403 -6.706 -0.297 22 HA PRO 4 HA PRO 4 -23.185 -8.354 -1.320 23 HB2 PRO 4 HB2 PRO 4 -22.538 -8.195 -3.947 24 HB3 PRO 4 HB1 PRO 4 -23.795 -9.275 -3.336 25 HG2 PRO 4 HG2 PRO 4 -24.070 -6.588 -4.626 26 HG3 PRO 4 HG1 PRO 4 -25.024 -8.059 -4.891 27 HD2 PRO 4 HD2 PRO 4 -25.886 -6.017 -3.331 28 HD3 PRO 4 HD1 PRO 4 -26.313 -7.710 -3.013 29 H GLY 5 HN GLY 5 -20.923 -7.980 -2.563 30 HA2 GLY 5 HA2 GLY 5 -19.670 -5.870 -3.383 31 HA3 GLY 5 HA1 GLY 5 -20.130 -5.251 -1.803 32 H THR 6 HN THR 6 -18.085 -7.469 -3.540 33 HA THR 6 HA THR 6 -16.462 -7.781 -1.105 34 HB THR 6 HB THR 6 -17.523 -9.898 -1.396 35 HG1 THR 6 HG1 THR 6 -15.567 -10.551 -0.976 36 HG21 THR 6 HG21 THR 6 -16.549 -10.033 -4.233 37 HG22 THR 6 HG22 THR 6 -18.185 -9.543 -3.789 38 HG23 THR 6 HG23 THR 6 -17.609 -11.161 -3.387 39 H ALA 7 HN ALA 7 -14.209 -8.716 -1.783 40 HA ALA 7 HA ALA 7 -12.217 -8.351 -2.816 41 HB1 ALA 7 HB1 ALA 7 -13.940 -7.862 -5.243 42 HB2 ALA 7 HB2 ALA 7 -13.287 -9.416 -4.727 43 HB3 ALA 7 HB3 ALA 7 -12.198 -8.134 -5.254 44 HA PRO 8 HA PRO 8 -13.022 -3.708 -2.658 45 HB2 PRO 8 HB2 PRO 8 -12.360 -3.189 -0.110 46 HB3 PRO 8 HB1 PRO 8 -13.984 -3.728 -0.554 47 HG2 PRO 8 HG2 PRO 8 -11.712 -5.304 0.592 48 HG3 PRO 8 HG1 PRO 8 -13.433 -5.354 1.014 49 HD2 PRO 8 HD2 PRO 8 -12.215 -7.172 -0.635 50 HD3 PRO 8 HD1 PRO 8 -13.940 -6.765 -0.717 51 H CYS 9 HN CYS 9 -10.918 -4.790 -3.902 52 HA CYS 9 HA CYS 9 -8.431 -4.339 -2.590 53 HB2 CYS 9 HB2 CYS 9 -9.305 -5.115 -5.323 54 HB3 CYS 9 HB1 CYS 9 -7.696 -4.420 -5.160 55 H SER 10 HN SER 10 -9.737 -2.769 -5.512 56 HA SER 10 HA SER 10 -8.020 -0.576 -5.464 57 HB2 SER 10 HB2 SER 10 -10.580 -1.231 -6.809 58 HB3 SER 10 HB1 SER 10 -10.159 0.479 -6.725 59 HG SER 10 HG SER 10 -8.340 0.098 -7.879 60 H ARG 11 HN ARG 11 -8.361 1.618 -4.885 61 HA ARG 11 HA ARG 11 -8.929 3.298 -3.462 62 HB2 ARG 11 HB2 ARG 11 -11.559 1.842 -3.652 63 HB3 ARG 11 HB1 ARG 11 -11.371 3.300 -2.687 64 HG2 ARG 11 HG2 ARG 11 -10.322 4.140 -5.019 65 HG3 ARG 11 HG1 ARG 11 -11.498 2.961 -5.605 66 HD2 ARG 11 HD2 ARG 11 -12.968 4.278 -3.747 67 HD3 ARG 11 HD1 ARG 11 -11.910 5.571 -4.309 68 HE ARG 11 HE ARG 11 -14.051 4.332 -5.763 69 HH11 ARG 11 HH11 ARG 11 -11.026 6.047 -6.062 70 HH12 ARG 11 HH12 ARG 11 -11.380 6.648 -7.646 71 HH21 ARG 11 HH21 ARG 11 -14.518 5.121 -7.847 72 HH22 ARG 11 HH22 ARG 11 -13.363 6.124 -8.660 73 H GLY 12 HN GLY 12 -7.684 3.053 -1.687 74 HA2 GLY 12 HA2 GLY 12 -7.763 2.922 0.713 75 HA3 GLY 12 HA1 GLY 12 -8.886 1.580 0.561 76 H SER 13 HN SER 13 -8.120 -0.472 0.460 77 HA SER 13 HA SER 13 -5.565 -1.039 1.418 78 HB2 SER 13 HB2 SER 13 -7.121 -3.009 -0.242 79 HB3 SER 13 HB1 SER 13 -6.111 -3.310 1.172 80 HG SER 13 HG SER 13 -7.794 -3.007 2.378 81 H SER 14 HN SER 14 -4.455 -3.026 -0.101 82 HA SER 14 HA SER 14 -3.983 -2.060 -2.769 83 HB2 SER 14 HB2 SER 14 -1.855 -1.936 -0.635 84 HB3 SER 14 HB1 SER 14 -1.468 -1.973 -2.356 85 HG SER 14 HG SER 14 -2.855 0.006 -0.895 86 H TRP 15 HN TRP 15 -3.132 -3.594 -4.133 87 HA TRP 15 HA TRP 15 -3.450 -6.302 -3.373 88 HB2 TRP 15 HB2 TRP 15 -3.888 -5.893 -5.627 89 HB3 TRP 15 HB1 TRP 15 -2.461 -4.886 -5.827 90 HD1 TRP 15 HD1 TRP 15 -0.279 -6.042 -6.668 91 HE1 TRP 15 HE1 TRP 15 0.306 -8.436 -7.408 92 HE3 TRP 15 HE3 TRP 15 -4.496 -8.445 -5.060 93 HZ2 TRP 15 HZ2 TRP 15 -0.866 -11.001 -7.321 94 HZ3 TRP 15 HZ3 TRP 15 -4.686 -10.869 -5.429 95 HH2 TRP 15 HH2 TRP 15 -2.906 -12.120 -6.537 96 H SER 16 HN SER 16 -1.740 -7.980 -3.678 97 HA SER 16 HA SER 16 0.952 -7.084 -3.083 98 HB2 SER 16 HB2 SER 16 -0.080 -9.324 -1.410 99 HB3 SER 16 HB1 SER 16 1.165 -8.131 -1.043 100 HG SER 16 HG SER 16 -1.635 -7.666 -1.126 101 H ALA 17 HN ALA 17 2.236 -8.054 -4.493 102 HA ALA 17 HA ALA 17 1.405 -10.494 -5.812 103 HB1 ALA 17 HB1 ALA 17 3.643 -10.127 -7.027 104 HB2 ALA 17 HB2 ALA 17 3.665 -8.566 -6.208 105 HB3 ALA 17 HB3 ALA 17 2.342 -8.968 -7.302 106 H ASP 18 HN ASP 18 3.523 -9.546 -3.251 107 HA ASP 18 HA ASP 18 5.434 -11.544 -3.258 108 HB2 ASP 18 HB2 ASP 18 4.187 -9.841 -1.170 109 HB3 ASP 18 HB1 ASP 18 5.077 -11.254 -0.612 110 H LEU 19 HN LEU 19 2.055 -11.737 -2.460 111 HA LEU 19 HA LEU 19 2.277 -14.623 -2.261 112 HB2 LEU 19 HB2 LEU 19 0.775 -14.540 -0.174 113 HB3 LEU 19 HB1 LEU 19 2.497 -14.278 0.017 114 HG LEU 19 HG LEU 19 1.584 -11.718 -0.319 115 HD11 LEU 19 HD11 LEU 19 -0.509 -11.407 0.385 116 HD12 LEU 19 HD12 LEU 19 -0.336 -12.567 1.701 117 HD13 LEU 19 HD13 LEU 19 -0.733 -13.129 0.078 118 HD21 LEU 19 HD21 LEU 19 3.178 -12.303 1.342 119 HD22 LEU 19 HD22 LEU 19 2.020 -13.332 2.183 120 HD23 LEU 19 HD23 LEU 19 1.804 -11.582 2.179 121 H ASP 20 HN ASP 20 1.028 -12.484 -3.981 122 HA ASP 20 HA ASP 20 -0.948 -12.001 -5.032 123 HB2 ASP 20 HB2 ASP 20 -1.406 -14.962 -4.622 124 HB3 ASP 20 HB1 ASP 20 -2.093 -13.953 -5.891 125 H LYS 21 HN LYS 21 -1.769 -10.744 -3.242 126 HA LYS 21 HA LYS 21 -4.403 -11.418 -2.551 127 HB2 LYS 21 HB2 LYS 21 -2.405 -12.484 -0.790 128 HB3 LYS 21 HB1 LYS 21 -3.338 -11.268 0.070 129 HG2 LYS 21 HG2 LYS 21 -5.041 -12.661 0.306 130 HG3 LYS 21 HG1 LYS 21 -5.096 -12.965 -1.432 131 HD2 LYS 21 HD2 LYS 21 -4.063 -14.942 -1.224 132 HD3 LYS 21 HD1 LYS 21 -2.866 -14.296 -0.101 133 HE2 LYS 21 HE2 LYS 21 -5.556 -14.531 1.027 134 HE3 LYS 21 HE1 LYS 21 -4.847 -16.071 0.540 135 HZ1 LYS 21 HZ1 LYS 21 -4.118 -15.821 2.699 136 HZ2 LYS 21 HZ2 LYS 21 -3.893 -14.150 2.559 137 HZ3 LYS 21 HZ3 LYS 21 -2.803 -15.214 1.824 138 H CYS 22 HN CYS 22 -5.494 -9.713 -1.493 139 HA CYS 22 HA CYS 22 -4.093 -7.175 -1.690 140 HB2 CYS 22 HB2 CYS 22 -6.843 -8.068 -1.910 141 HB3 CYS 22 HB1 CYS 22 -6.711 -6.680 -0.837 142 H MET 23 HN MET 23 -3.720 -5.780 -0.014 143 HA MET 23 HA MET 23 -4.557 -6.568 2.655 144 HB2 MET 23 HB2 MET 23 -2.241 -7.437 2.194 145 HB3 MET 23 HB1 MET 23 -1.718 -5.767 2.031 146 HG2 MET 23 HG2 MET 23 -1.213 -5.986 4.201 147 HG3 MET 23 HG1 MET 23 -2.928 -5.646 4.429 148 HE1 MET 23 HE1 MET 23 -2.410 -7.072 7.045 149 HE2 MET 23 HE2 MET 23 -0.814 -6.985 6.302 150 HE3 MET 23 HE3 MET 23 -1.422 -8.525 6.906 151 H ASP 24 HN ASP 24 -5.106 -4.899 3.958 152 HA ASP 24 HA ASP 24 -5.537 -2.360 2.844 153 HB2 ASP 24 HB2 ASP 24 -6.452 -3.658 5.056 154 HB3 ASP 24 HB1 ASP 24 -5.368 -2.478 5.786 155 H CYS 25 HN CYS 25 -4.693 -0.294 3.698 156 HA CYS 25 HA CYS 25 -1.834 -0.288 3.590 157 HB2 CYS 25 HB2 CYS 25 -3.690 1.502 2.831 158 HB3 CYS 25 HB1 CYS 25 -3.282 2.171 4.408 159 H ALA 26 HN ALA 26 -4.237 -0.053 6.109 160 HA ALA 26 HA ALA 26 -2.411 0.897 8.115 161 HB1 ALA 26 HB1 ALA 26 -4.960 -0.462 8.837 162 HB2 ALA 26 HB2 ALA 26 -5.031 1.076 7.978 163 HB3 ALA 26 HB3 ALA 26 -4.207 0.972 9.534 164 H SER 27 HN SER 27 -0.926 -0.980 7.296 165 HA SER 27 HA SER 27 -0.608 -2.785 9.414 166 HB2 SER 27 HB2 SER 27 -2.625 -3.690 7.861 167 HB3 SER 27 HB1 SER 27 -1.254 -4.420 7.025 168 HG SER 27 HG SER 27 -1.914 -5.831 8.611 169 H CYS 28 HN CYS 28 1.249 -1.247 8.573 170 HA CYS 28 HA CYS 28 3.053 -2.961 7.064 171 HB2 CYS 28 HB2 CYS 28 1.961 -0.852 5.828 172 HB3 CYS 28 HB1 CYS 28 3.316 -0.043 6.609 173 H ARG 29 HN ARG 29 3.041 -2.860 9.794 174 HA ARG 29 HA ARG 29 4.660 -0.930 11.001 175 HB2 ARG 29 HB2 ARG 29 4.265 -3.851 11.669 176 HB3 ARG 29 HB1 ARG 29 5.140 -2.728 12.700 177 HG2 ARG 29 HG2 ARG 29 3.164 -1.418 13.053 178 HG3 ARG 29 HG1 ARG 29 2.269 -2.375 11.872 179 HD2 ARG 29 HD2 ARG 29 2.428 -4.332 13.275 180 HD3 ARG 29 HD1 ARG 29 3.456 -3.470 14.418 181 HE ARG 29 HE ARG 29 1.183 -1.979 14.327 182 HH11 ARG 29 HH11 ARG 29 1.858 -5.345 14.957 183 HH12 ARG 29 HH12 ARG 29 0.509 -5.545 16.023 184 HH21 ARG 29 HH21 ARG 29 -0.593 -2.241 15.729 185 HH22 ARG 29 HH22 ARG 29 -0.884 -3.784 16.461 186 H ALA 30 HN ALA 30 5.447 -3.722 9.076 187 HA ALA 30 HA ALA 30 8.258 -3.708 9.683 188 HB1 ALA 30 HB1 ALA 30 7.025 -5.751 9.022 189 HB2 ALA 30 HB2 ALA 30 8.428 -5.428 8.001 190 HB3 ALA 30 HB3 ALA 30 6.805 -5.056 7.416 191 H ARG 31 HN ARG 31 6.167 -2.119 7.463 192 HA ARG 31 HA ARG 31 6.444 -0.717 5.749 193 HB2 ARG 31 HB2 ARG 31 7.561 0.448 7.696 194 HB3 ARG 31 HB1 ARG 31 9.089 0.021 6.971 195 HG2 ARG 31 HG2 ARG 31 8.553 2.244 6.314 196 HG3 ARG 31 HG1 ARG 31 8.356 1.204 4.899 197 HD2 ARG 31 HD2 ARG 31 6.333 2.139 4.702 198 HD3 ARG 31 HD1 ARG 31 5.875 1.103 6.057 199 HE ARG 31 HE ARG 31 5.770 2.957 7.395 200 HH11 ARG 31 HH11 ARG 31 7.480 3.782 4.466 201 HH12 ARG 31 HH12 ARG 31 7.520 5.477 4.819 202 HH21 ARG 31 HH21 ARG 31 5.823 5.186 7.861 203 HH22 ARG 31 HH22 ARG 31 6.581 6.274 6.747 204 HA PRO 32 HA PRO 32 9.902 -1.837 2.850 205 HB2 PRO 32 HB2 PRO 32 12.426 -2.381 3.683 206 HB3 PRO 32 HB1 PRO 32 11.852 -0.738 3.376 207 HG2 PRO 32 HG2 PRO 32 12.100 -2.202 5.976 208 HG3 PRO 32 HG1 PRO 32 12.557 -0.533 5.586 209 HD2 PRO 32 HD2 PRO 32 10.271 -1.121 6.870 210 HD3 PRO 32 HD1 PRO 32 10.385 0.231 5.728 211 H HIS 33 HN HIS 33 8.340 -3.710 3.384 212 HA HIS 33 HA HIS 33 9.718 -6.142 3.001 213 HB2 HIS 33 HB2 HIS 33 9.382 -5.394 5.724 214 HB3 HIS 33 HB1 HIS 33 8.287 -6.735 5.408 215 HD1 HIS 33 HD1 HIS 33 11.575 -6.520 3.636 216 HD2 HIS 33 HD2 HIS 33 9.868 -8.536 6.844 217 HE1 HIS 33 HE1 HIS 33 13.213 -8.329 4.242 218 HE2 HIS 33 HE2 HIS 33 12.202 -9.476 6.244 219 H SER 34 HN SER 34 7.664 -4.756 1.693 220 HA SER 34 HA SER 34 5.775 -6.838 1.346 221 HB2 SER 34 HB2 SER 34 4.995 -4.480 3.005 222 HB3 SER 34 HB1 SER 34 3.804 -5.152 1.891 223 HG SER 34 HG SER 34 5.109 -6.433 4.049 224 H ASP 35 HN ASP 35 4.947 -6.749 -0.660 225 HA ASP 35 HA ASP 35 5.815 -4.681 -2.414 226 HB2 ASP 35 HB2 ASP 35 5.481 -7.181 -2.944 227 HB3 ASP 35 HB1 ASP 35 3.776 -6.775 -3.122 228 H PHE 36 HN PHE 36 2.832 -5.446 -0.763 229 HA PHE 36 HA PHE 36 1.113 -3.807 -2.293 230 HB2 PHE 36 HB2 PHE 36 -0.460 -4.030 -0.460 231 HB3 PHE 36 HB1 PHE 36 0.322 -5.579 -0.752 232 HD1 PHE 36 HD2 PHE 36 0.472 -2.579 1.432 233 HD2 PHE 36 HD1 PHE 36 1.352 -6.719 0.987 234 HE1 PHE 36 HE2 PHE 36 1.114 -2.693 3.804 235 HE2 PHE 36 HE1 PHE 36 1.994 -6.841 3.360 236 HZ PHE 36 HZ PHE 36 1.875 -4.826 4.772 237 H CYS 37 HN CYS 37 3.235 -3.161 0.420 238 HA CYS 37 HA CYS 37 2.212 -0.589 1.042 239 HB2 CYS 37 HB2 CYS 37 4.079 -2.299 2.163 240 HB3 CYS 37 HB1 CYS 37 5.059 -0.951 1.598 241 H LEU 38 HN LEU 38 4.548 -1.775 -1.268 242 HA LEU 38 HA LEU 38 5.838 0.632 -1.896 243 HB2 LEU 38 HB2 LEU 38 6.179 -1.900 -2.670 244 HB3 LEU 38 HB1 LEU 38 5.294 -1.322 -4.068 245 HG LEU 38 HG LEU 38 7.547 0.386 -3.238 246 HD11 LEU 38 HD11 LEU 38 8.131 -2.215 -3.027 247 HD12 LEU 38 HD12 LEU 38 9.280 -1.017 -3.624 248 HD13 LEU 38 HD13 LEU 38 8.369 -2.008 -4.762 249 HD21 LEU 38 HD21 LEU 38 6.204 -0.535 -5.715 250 HD22 LEU 38 HD22 LEU 38 7.901 -0.071 -5.831 251 HD23 LEU 38 HD23 LEU 38 6.712 1.084 -5.232 252 H GLY 39 HN GLY 39 2.729 -0.648 -2.837 253 HA2 GLY 39 HA2 GLY 39 2.350 1.361 -4.901 254 HA3 GLY 39 HA1 GLY 39 1.196 0.124 -4.423 255 H CYS 40 HN CYS 40 1.044 0.637 -1.683 256 HA CYS 40 HA CYS 40 -0.773 2.829 -1.678 257 HB2 CYS 40 HB2 CYS 40 -0.773 0.676 -0.218 258 HB3 CYS 40 HB1 CYS 40 0.315 1.582 0.827 259 H ALA 41 HN ALA 41 2.590 2.466 -0.896 260 HA ALA 41 HA ALA 41 2.985 4.630 0.814 261 HB1 ALA 41 HB1 ALA 41 5.318 4.593 0.045 262 HB2 ALA 41 HB2 ALA 41 4.854 3.524 -1.278 263 HB3 ALA 41 HB3 ALA 41 4.710 2.975 0.391 264 H ALA 42 HN ALA 42 2.916 4.504 -2.724 265 HA ALA 42 HA ALA 42 2.640 6.120 -4.301 266 HB1 ALA 42 HB1 ALA 42 0.748 7.073 -3.528 267 HB2 ALA 42 HB2 ALA 42 1.822 8.428 -3.178 268 HB3 ALA 42 HB3 ALA 42 1.393 7.290 -1.901 269 H ALA 43 HN ALA 43 3.559 8.287 -1.645 270 HA ALA 43 HA ALA 43 6.286 8.496 -2.475 271 HB1 ALA 43 HB1 ALA 43 5.839 9.877 -4.211 272 HB2 ALA 43 HB2 ALA 43 5.803 11.092 -2.933 273 HB3 ALA 43 HB3 ALA 43 4.296 10.404 -3.538 274 HA PRO 44 HA PRO 44 5.389 9.816 1.868 275 HB2 PRO 44 HB2 PRO 44 7.349 8.351 3.015 276 HB3 PRO 44 HB1 PRO 44 5.763 7.674 2.628 277 HG2 PRO 44 HG2 PRO 44 8.337 7.458 1.113 278 HG3 PRO 44 HG1 PRO 44 7.133 6.202 1.458 279 HD2 PRO 44 HD2 PRO 44 7.279 7.491 -0.929 280 HD3 PRO 44 HD1 PRO 44 5.757 6.873 -0.258 281 HA PRO 45 HA PRO 45 8.557 12.907 1.935 282 HB2 PRO 45 HB2 PRO 45 8.577 13.554 4.567 283 HB3 PRO 45 HB1 PRO 45 7.263 14.016 3.479 284 HG2 PRO 45 HG2 PRO 45 7.404 11.741 5.420 285 HG3 PRO 45 HG1 PRO 45 6.063 12.857 5.099 286 HD2 PRO 45 HD2 PRO 45 6.161 10.352 4.067 287 HD3 PRO 45 HD1 PRO 45 5.392 11.708 3.217 288 H ALA 46 HN ALA 46 10.710 13.327 2.621 289 HA ALA 46 HA ALA 46 12.017 11.318 4.284 290 HB1 ALA 46 HB1 ALA 46 13.465 11.900 1.784 291 HB2 ALA 46 HB2 ALA 46 12.029 10.889 1.629 292 HB3 ALA 46 HB3 ALA 46 13.338 10.401 2.703 293 HA PRO 47 HA PRO 47 14.241 14.779 5.886 294 HB2 PRO 47 HB2 PRO 47 16.607 12.978 5.922 295 HB3 PRO 47 HB1 PRO 47 15.876 13.903 7.238 296 HG2 PRO 47 HG2 PRO 47 15.553 11.263 7.082 297 HG3 PRO 47 HG1 PRO 47 14.229 12.316 7.615 298 HD2 PRO 47 HD2 PRO 47 14.643 10.973 4.977 299 HD3 PRO 47 HD1 PRO 47 13.140 11.244 5.883 300 H PHE 48 HN PHE 48 15.525 16.408 5.141 301 HA PHE 48 HA PHE 48 16.603 16.087 2.451 302 HB2 PHE 48 HB2 PHE 48 15.120 18.015 3.001 303 HB3 PHE 48 HB1 PHE 48 16.348 18.599 4.119 304 HD1 PHE 48 HD2 PHE 48 15.994 17.567 0.553 305 HD2 PHE 48 HD1 PHE 48 17.848 20.166 3.367 306 HE1 PHE 48 HE2 PHE 48 17.086 18.777 -1.291 307 HE2 PHE 48 HE1 PHE 48 18.943 21.381 1.529 308 HZ PHE 48 HZ PHE 48 18.564 20.687 -0.804 309 H ARG 49 HN ARG 49 18.479 14.898 2.867 310 HA ARG 49 HA ARG 49 20.714 14.641 3.197 311 HB2 ARG 49 HB2 ARG 49 20.374 17.565 3.156 312 HB3 ARG 49 HB1 ARG 49 21.814 17.011 3.999 313 HG2 ARG 49 HG2 ARG 49 22.847 16.475 2.101 314 HG3 ARG 49 HG1 ARG 49 21.418 15.671 1.448 315 HD2 ARG 49 HD2 ARG 49 20.696 17.533 0.369 316 HD3 ARG 49 HD1 ARG 49 21.338 18.626 1.596 317 HE ARG 49 HE ARG 49 22.618 17.833 -0.809 318 HH11 ARG 49 HH11 ARG 49 23.255 18.630 2.528 319 HH12 ARG 49 HH12 ARG 49 24.874 19.163 2.222 320 HH21 ARG 49 HH21 ARG 49 24.748 18.532 -1.214 321 HH22 ARG 49 HH22 ARG 49 25.722 19.107 0.098 322 H LEU 50 HN LEU 50 19.834 17.129 5.599 323 HA LEU 50 HA LEU 50 19.897 17.140 7.870 324 HB2 LEU 50 HB2 LEU 50 19.055 14.553 7.193 325 HB3 LEU 50 HB1 LEU 50 20.302 14.329 8.402 326 HG LEU 50 HG LEU 50 17.827 16.026 8.729 327 HD11 LEU 50 HD11 LEU 50 17.003 13.898 8.913 328 HD12 LEU 50 HD12 LEU 50 17.515 14.188 10.576 329 HD13 LEU 50 HD13 LEU 50 18.530 13.236 9.493 330 HD21 LEU 50 HD21 LEU 50 18.606 16.750 10.721 331 HD22 LEU 50 HD22 LEU 50 20.172 16.475 9.959 332 HD23 LEU 50 HD23 LEU 50 19.492 15.260 11.041 333 H LEU 51 HN LEU 51 21.922 14.277 7.253 334 HA LEU 51 HA LEU 51 24.244 15.803 8.223 335 HB2 LEU 51 HB2 LEU 51 24.999 13.715 9.380 336 HB3 LEU 51 HB1 LEU 51 23.587 14.481 10.084 337 HG LEU 51 HG LEU 51 22.274 12.768 8.590 338 HD11 LEU 51 HD11 LEU 51 25.021 11.569 8.788 339 HD12 LEU 51 HD12 LEU 51 24.026 11.800 7.351 340 HD13 LEU 51 HD13 LEU 51 23.571 10.593 8.553 341 HD21 LEU 51 HD21 LEU 51 22.796 12.956 11.218 342 HD22 LEU 51 HD22 LEU 51 23.557 11.404 10.869 343 HD23 LEU 51 HD23 LEU 51 21.849 11.649 10.505 344 H TRP 52 HN TRP 52 26.301 14.313 7.871 345 HA TRP 52 HA TRP 52 26.416 12.471 5.793 346 HB2 TRP 52 HB2 TRP 52 25.941 15.094 4.828 347 HB3 TRP 52 HB1 TRP 52 27.611 14.698 4.432 348 HD1 TRP 52 HD1 TRP 52 24.523 14.650 2.753 349 HE1 TRP 52 HE1 TRP 52 24.337 12.766 1.009 350 HE3 TRP 52 HE3 TRP 52 28.369 11.684 4.348 351 HZ2 TRP 52 HZ2 TRP 52 25.648 10.343 0.392 352 HZ3 TRP 52 HZ3 TRP 52 28.837 9.601 3.126 353 HH2 TRP 52 HH2 TRP 52 27.504 8.945 1.190 354 HA PRO 53 HA PRO 53 30.859 14.533 6.514 355 HB2 PRO 53 HB2 PRO 53 30.088 16.011 8.985 356 HB3 PRO 53 HB1 PRO 53 31.263 16.441 7.737 357 HG2 PRO 53 HG2 PRO 53 28.895 17.650 7.838 358 HG3 PRO 53 HG1 PRO 53 29.632 17.220 6.283 359 HD2 PRO 53 HD2 PRO 53 27.387 15.909 7.747 360 HD3 PRO 53 HD1 PRO 53 27.625 16.123 6.002 Start of MODEL 17 1 H1 GLU 1 HT1 GLU 1 6.044 -0.236 -24.056 2 H2 GLU 1 HT2 GLU 1 4.794 0.836 -23.573 3 H3 GLU 1 HT3 GLU 1 4.702 0.032 -25.087 4 HA GLU 1 HA GLU 1 3.267 -1.114 -23.745 5 HB2 GLU 1 HB2 GLU 1 5.953 -2.307 -24.191 6 HB3 GLU 1 HB1 GLU 1 4.845 -3.209 -23.168 7 HG2 GLU 1 HG2 GLU 1 3.854 -2.206 -25.782 8 HG3 GLU 1 HG1 GLU 1 4.946 -3.590 -25.766 9 H GLN 2 HN GLN 2 2.712 -2.125 -21.742 10 HA GLN 2 HA GLN 2 4.369 -2.011 -19.447 11 HB2 GLN 2 HB2 GLN 2 3.019 -0.296 -18.202 12 HB3 GLN 2 HB1 GLN 2 4.030 0.353 -19.486 13 HG2 GLN 2 HG2 GLN 2 2.233 1.407 -20.230 14 HG3 GLN 2 HG1 GLN 2 1.613 -0.165 -20.730 15 HE21 GLN 2 HE21 GLN 2 1.861 1.837 -17.809 16 HE22 GLN 2 HE22 GLN 2 0.270 1.491 -17.230 17 H ALA 3 HN ALA 3 3.298 -2.794 -17.527 18 HA ALA 3 HA ALA 3 1.259 -4.712 -18.151 19 HB1 ALA 3 HB1 ALA 3 2.959 -5.379 -16.619 20 HB2 ALA 3 HB2 ALA 3 1.446 -5.282 -15.718 21 HB3 ALA 3 HB3 ALA 3 2.642 -3.994 -15.573 22 HA PRO 4 HA PRO 4 -2.227 -2.193 -17.064 23 HB2 PRO 4 HB2 PRO 4 -4.090 -4.120 -16.753 24 HB3 PRO 4 HB1 PRO 4 -3.452 -3.671 -18.340 25 HG2 PRO 4 HG2 PRO 4 -2.717 -5.984 -16.588 26 HG3 PRO 4 HG1 PRO 4 -2.979 -5.947 -18.341 27 HD2 PRO 4 HD2 PRO 4 -0.505 -5.910 -17.203 28 HD3 PRO 4 HD1 PRO 4 -0.867 -5.148 -18.765 29 H GLY 5 HN GLY 5 -1.729 -5.120 -15.087 30 HA2 GLY 5 HA2 GLY 5 -1.758 -5.411 -12.807 31 HA3 GLY 5 HA1 GLY 5 -1.641 -3.664 -12.653 32 H THR 6 HN THR 6 -4.022 -6.144 -13.597 33 HA THR 6 HA THR 6 -6.056 -4.587 -12.140 34 HB THR 6 HB THR 6 -6.756 -6.569 -14.279 35 HG1 THR 6 HG1 THR 6 -6.040 -5.314 -15.780 36 HG21 THR 6 HG21 THR 6 -8.804 -5.741 -14.134 37 HG22 THR 6 HG22 THR 6 -8.219 -4.080 -14.206 38 HG23 THR 6 HG23 THR 6 -8.277 -4.929 -12.661 39 H ALA 7 HN ALA 7 -6.722 -5.507 -10.324 40 HA ALA 7 HA ALA 7 -6.958 -8.429 -10.211 41 HB1 ALA 7 HB1 ALA 7 -4.914 -8.144 -9.108 42 HB2 ALA 7 HB2 ALA 7 -6.100 -8.257 -7.808 43 HB3 ALA 7 HB3 ALA 7 -5.461 -6.684 -8.284 44 HA PRO 8 HA PRO 8 -10.879 -7.711 -8.333 45 HB2 PRO 8 HB2 PRO 8 -10.405 -9.906 -6.432 46 HB3 PRO 8 HB1 PRO 8 -11.592 -9.786 -7.732 47 HG2 PRO 8 HG2 PRO 8 -9.479 -11.438 -7.890 48 HG3 PRO 8 HG1 PRO 8 -10.140 -10.618 -9.317 49 HD2 PRO 8 HD2 PRO 8 -7.719 -9.935 -7.687 50 HD3 PRO 8 HD1 PRO 8 -7.933 -9.915 -9.451 51 H CYS 9 HN CYS 9 -9.568 -5.761 -7.366 52 HA CYS 9 HA CYS 9 -10.330 -5.580 -4.622 53 HB2 CYS 9 HB2 CYS 9 -7.727 -6.472 -5.108 54 HB3 CYS 9 HB1 CYS 9 -7.549 -4.765 -4.718 55 H SER 10 HN SER 10 -11.362 -3.699 -4.677 56 HA SER 10 HA SER 10 -9.944 -1.304 -5.443 57 HB2 SER 10 HB2 SER 10 -11.057 -2.294 -7.556 58 HB3 SER 10 HB1 SER 10 -12.578 -1.787 -6.820 59 HG SER 10 HG SER 10 -11.858 -0.123 -8.105 60 H ARG 11 HN ARG 11 -10.221 -0.568 -3.367 61 HA ARG 11 HA ARG 11 -12.737 0.652 -2.774 62 HB2 ARG 11 HB2 ARG 11 -12.741 -1.893 -1.981 63 HB3 ARG 11 HB1 ARG 11 -11.892 -1.204 -0.603 64 HG2 ARG 11 HG2 ARG 11 -13.715 0.013 0.086 65 HG3 ARG 11 HG1 ARG 11 -14.433 0.050 -1.525 66 HD2 ARG 11 HD2 ARG 11 -15.770 -1.414 -0.240 67 HD3 ARG 11 HD1 ARG 11 -14.790 -2.436 -1.291 68 HE ARG 11 HE ARG 11 -13.363 -2.234 1.041 69 HH11 ARG 11 HH11 ARG 11 -16.566 -3.315 0.171 70 HH12 ARG 11 HH12 ARG 11 -16.659 -4.472 1.456 71 HH21 ARG 11 HH21 ARG 11 -13.485 -3.754 2.731 72 HH22 ARG 11 HH22 ARG 11 -14.911 -4.721 2.910 73 H GLY 12 HN GLY 12 -10.013 -0.574 -0.817 74 HA2 GLY 12 HA2 GLY 12 -8.825 2.019 -0.578 75 HA3 GLY 12 HA1 GLY 12 -9.723 1.577 0.865 76 H SER 13 HN SER 13 -8.069 -0.786 -1.116 77 HA SER 13 HA SER 13 -5.853 -0.904 0.787 78 HB2 SER 13 HB2 SER 13 -7.450 -3.357 0.032 79 HB3 SER 13 HB1 SER 13 -6.108 -3.269 1.174 80 HG SER 13 HG SER 13 -8.751 -2.366 1.449 81 H SER 14 HN SER 14 -3.970 -1.878 -0.018 82 HA SER 14 HA SER 14 -3.728 -1.764 -2.874 83 HB2 SER 14 HB2 SER 14 -1.273 -2.406 -2.222 84 HB3 SER 14 HB1 SER 14 -1.886 -0.795 -1.850 85 HG SER 14 HG SER 14 -2.143 -2.875 0.027 86 H TRP 15 HN TRP 15 -1.996 -3.549 -3.689 87 HA TRP 15 HA TRP 15 -3.178 -6.168 -3.035 88 HB2 TRP 15 HB2 TRP 15 -3.900 -5.699 -5.227 89 HB3 TRP 15 HB1 TRP 15 -2.363 -4.972 -5.675 90 HD1 TRP 15 HD1 TRP 15 -0.808 -6.460 -7.059 91 HE1 TRP 15 HE1 TRP 15 -0.655 -8.972 -7.591 92 HE3 TRP 15 HE3 TRP 15 -4.499 -8.180 -3.966 93 HZ2 TRP 15 HZ2 TRP 15 -1.929 -11.361 -6.804 94 HZ3 TRP 15 HZ3 TRP 15 -4.972 -10.591 -3.919 95 HH2 TRP 15 HH2 TRP 15 -3.711 -12.149 -5.311 96 H SER 16 HN SER 16 -1.737 -8.023 -3.324 97 HA SER 16 HA SER 16 1.097 -7.381 -3.239 98 HB2 SER 16 HB2 SER 16 0.243 -9.481 -1.347 99 HB3 SER 16 HB1 SER 16 1.479 -8.238 -1.167 100 HG SER 16 HG SER 16 -1.327 -7.867 -0.952 101 H ALA 17 HN ALA 17 2.313 -8.716 -4.424 102 HA ALA 17 HA ALA 17 1.004 -11.034 -5.630 103 HB1 ALA 17 HB1 ALA 17 2.294 -10.713 -7.453 104 HB2 ALA 17 HB2 ALA 17 3.719 -10.289 -6.505 105 HB3 ALA 17 HB3 ALA 17 2.457 -9.089 -6.787 106 H ASP 18 HN ASP 18 3.409 -10.240 -3.298 107 HA ASP 18 HA ASP 18 5.143 -12.380 -3.371 108 HB2 ASP 18 HB2 ASP 18 4.288 -10.429 -1.390 109 HB3 ASP 18 HB1 ASP 18 4.687 -11.976 -0.650 110 H LEU 19 HN LEU 19 1.840 -12.264 -2.228 111 HA LEU 19 HA LEU 19 1.780 -15.167 -2.140 112 HB2 LEU 19 HB2 LEU 19 0.488 -14.987 0.082 113 HB3 LEU 19 HB1 LEU 19 2.240 -14.920 0.115 114 HG LEU 19 HG LEU 19 1.476 -12.255 -0.113 115 HD11 LEU 19 HD11 LEU 19 -0.384 -11.823 1.066 116 HD12 LEU 19 HD12 LEU 19 -0.085 -13.126 2.216 117 HD13 LEU 19 HD13 LEU 19 -0.814 -13.481 0.650 118 HD21 LEU 19 HD21 LEU 19 1.973 -12.470 2.509 119 HD22 LEU 19 HD22 LEU 19 3.235 -12.548 1.280 120 HD23 LEU 19 HD23 LEU 19 2.584 -14.034 1.971 121 H ASP 20 HN ASP 20 0.610 -12.842 -3.674 122 HA ASP 20 HA ASP 20 -1.395 -12.113 -4.508 123 HB2 ASP 20 HB2 ASP 20 -1.955 -15.070 -4.200 124 HB3 ASP 20 HB1 ASP 20 -2.886 -13.965 -5.208 125 H LYS 21 HN LYS 21 -1.941 -10.861 -2.629 126 HA LYS 21 HA LYS 21 -4.537 -11.409 -1.666 127 HB2 LYS 21 HB2 LYS 21 -2.265 -12.271 -0.004 128 HB3 LYS 21 HB1 LYS 21 -3.451 -11.282 0.838 129 HG2 LYS 21 HG2 LYS 21 -5.143 -12.954 -0.298 130 HG3 LYS 21 HG1 LYS 21 -3.722 -14.001 -0.322 131 HD2 LYS 21 HD2 LYS 21 -3.464 -13.785 2.066 132 HD3 LYS 21 HD1 LYS 21 -4.774 -12.604 2.137 133 HE2 LYS 21 HE2 LYS 21 -6.003 -14.416 2.685 134 HE3 LYS 21 HE1 LYS 21 -6.053 -14.639 0.936 135 HZ1 LYS 21 HZ1 LYS 21 -5.315 -16.677 1.505 136 HZ2 LYS 21 HZ2 LYS 21 -4.625 -16.162 2.961 137 HZ3 LYS 21 HZ3 LYS 21 -3.805 -15.913 1.503 138 H CYS 22 HN CYS 22 -5.481 -9.509 -1.296 139 HA CYS 22 HA CYS 22 -4.148 -7.074 -1.575 140 HB2 CYS 22 HB2 CYS 22 -6.797 -7.561 -0.198 141 HB3 CYS 22 HB1 CYS 22 -6.232 -6.028 -0.851 142 H MET 23 HN MET 23 -4.198 -5.282 0.099 143 HA MET 23 HA MET 23 -4.034 -6.019 2.850 144 HB2 MET 23 HB2 MET 23 -1.673 -6.261 1.296 145 HB3 MET 23 HB1 MET 23 -1.471 -4.857 2.334 146 HG2 MET 23 HG2 MET 23 -1.375 -6.089 4.215 147 HG3 MET 23 HG1 MET 23 -2.545 -7.271 3.633 148 HE1 MET 23 HE1 MET 23 0.451 -7.120 5.127 149 HE2 MET 23 HE2 MET 23 1.387 -8.486 4.518 150 HE3 MET 23 HE3 MET 23 -0.223 -8.749 5.191 151 H ASP 24 HN ASP 24 -4.656 -4.329 4.019 152 HA ASP 24 HA ASP 24 -5.298 -1.857 2.874 153 HB2 ASP 24 HB2 ASP 24 -6.047 -3.034 5.132 154 HB3 ASP 24 HB1 ASP 24 -4.773 -2.022 5.807 155 H CYS 25 HN CYS 25 -4.386 0.212 3.132 156 HA CYS 25 HA CYS 25 -1.640 0.402 2.747 157 HB2 CYS 25 HB2 CYS 25 -3.818 2.160 2.726 158 HB3 CYS 25 HB1 CYS 25 -2.705 2.832 3.912 159 H ALA 26 HN ALA 26 -3.491 0.353 5.693 160 HA ALA 26 HA ALA 26 -1.243 1.224 7.314 161 HB1 ALA 26 HB1 ALA 26 -4.024 0.345 8.074 162 HB2 ALA 26 HB2 ALA 26 -3.430 2.002 7.957 163 HB3 ALA 26 HB3 ALA 26 -2.804 0.926 9.208 164 H SER 27 HN SER 27 -2.011 -1.618 5.854 165 HA SER 27 HA SER 27 -1.697 -3.519 7.905 166 HB2 SER 27 HB2 SER 27 -2.459 -3.758 5.384 167 HB3 SER 27 HB1 SER 27 -0.752 -4.123 5.137 168 HG SER 27 HG SER 27 -1.076 -5.683 6.928 169 H CYS 28 HN CYS 28 0.555 -1.423 6.443 170 HA CYS 28 HA CYS 28 2.853 -3.085 6.926 171 HB2 CYS 28 HB2 CYS 28 2.342 -0.453 5.668 172 HB3 CYS 28 HB1 CYS 28 3.929 -0.672 6.399 173 H ARG 29 HN ARG 29 1.665 -2.985 9.274 174 HA ARG 29 HA ARG 29 2.835 -0.812 10.842 175 HB2 ARG 29 HB2 ARG 29 0.391 -2.005 11.004 176 HB3 ARG 29 HB1 ARG 29 1.281 -2.898 12.230 177 HG2 ARG 29 HG2 ARG 29 1.967 -0.633 13.158 178 HG3 ARG 29 HG1 ARG 29 0.723 0.046 12.106 179 HD2 ARG 29 HD2 ARG 29 -0.382 -0.256 14.132 180 HD3 ARG 29 HD1 ARG 29 -0.844 -1.676 13.195 181 HE ARG 29 HE ARG 29 1.470 -2.150 14.796 182 HH11 ARG 29 HH11 ARG 29 -2.013 -1.967 14.891 183 HH12 ARG 29 HH12 ARG 29 -2.157 -3.025 16.253 184 HH21 ARG 29 HH21 ARG 29 1.283 -3.542 16.590 185 HH22 ARG 29 HH22 ARG 29 -0.285 -3.920 17.219 186 H ALA 30 HN ALA 30 4.671 -2.608 9.740 187 HA ALA 30 HA ALA 30 6.128 -3.366 12.049 188 HB1 ALA 30 HB1 ALA 30 5.037 -5.320 12.388 189 HB2 ALA 30 HB2 ALA 30 6.146 -5.883 11.137 190 HB3 ALA 30 HB3 ALA 30 4.493 -5.435 10.714 191 H ARG 31 HN ARG 31 5.663 -4.051 8.592 192 HA ARG 31 HA ARG 31 8.508 -3.458 8.179 193 HB2 ARG 31 HB2 ARG 31 7.130 -5.990 7.659 194 HB3 ARG 31 HB1 ARG 31 7.997 -5.369 6.260 195 HG2 ARG 31 HG2 ARG 31 9.612 -6.648 7.257 196 HG3 ARG 31 HG1 ARG 31 9.950 -5.068 7.966 197 HD2 ARG 31 HD2 ARG 31 8.436 -5.775 9.880 198 HD3 ARG 31 HD1 ARG 31 8.519 -7.402 9.208 199 HE ARG 31 HE ARG 31 10.614 -7.601 10.087 200 HH11 ARG 31 HH11 ARG 31 9.816 -4.209 9.904 201 HH12 ARG 31 HH12 ARG 31 11.245 -3.699 10.738 202 HH21 ARG 31 HH21 ARG 31 12.493 -6.933 11.186 203 HH22 ARG 31 HH22 ARG 31 12.765 -5.246 11.466 204 HA PRO 32 HA PRO 32 5.989 -1.039 5.205 205 HB2 PRO 32 HB2 PRO 32 7.426 1.228 5.361 206 HB3 PRO 32 HB1 PRO 32 6.220 0.802 6.582 207 HG2 PRO 32 HG2 PRO 32 9.198 0.502 6.674 208 HG3 PRO 32 HG1 PRO 32 8.092 1.073 7.936 209 HD2 PRO 32 HD2 PRO 32 9.094 -1.470 7.839 210 HD3 PRO 32 HD1 PRO 32 7.536 -1.057 8.580 211 H HIS 33 HN HIS 33 7.446 -2.943 4.106 212 HA HIS 33 HA HIS 33 8.639 -1.676 1.845 213 HB2 HIS 33 HB2 HIS 33 10.365 -2.541 4.019 214 HB3 HIS 33 HB1 HIS 33 10.758 -3.364 2.513 215 HD1 HIS 33 HD1 HIS 33 11.720 -0.510 4.318 216 HD2 HIS 33 HD2 HIS 33 10.883 -1.216 0.310 217 HE1 HIS 33 HE1 HIS 33 12.833 1.362 3.060 218 HE2 HIS 33 HE2 HIS 33 12.259 0.949 0.641 219 H SER 34 HN SER 34 6.551 -3.143 1.606 220 HA SER 34 HA SER 34 7.474 -5.758 0.704 221 HB2 SER 34 HB2 SER 34 5.515 -5.228 2.655 222 HB3 SER 34 HB1 SER 34 4.635 -5.741 1.215 223 HG SER 34 HG SER 34 5.169 -7.669 1.851 224 H ASP 35 HN ASP 35 5.096 -6.497 -0.575 225 HA ASP 35 HA ASP 35 5.381 -5.078 -3.030 226 HB2 ASP 35 HB2 ASP 35 4.738 -7.614 -2.508 227 HB3 ASP 35 HB1 ASP 35 3.109 -6.956 -2.628 228 H PHE 36 HN PHE 36 2.644 -5.570 -0.804 229 HA PHE 36 HA PHE 36 0.898 -3.795 -2.119 230 HB2 PHE 36 HB2 PHE 36 -0.452 -3.892 -0.078 231 HB3 PHE 36 HB1 PHE 36 0.110 -5.496 -0.535 232 HD1 PHE 36 HD1 PHE 36 1.922 -6.581 0.744 233 HD2 PHE 36 HD2 PHE 36 0.192 -2.891 1.972 234 HE1 PHE 36 HE1 PHE 36 2.864 -6.893 2.995 235 HE2 PHE 36 HE2 PHE 36 1.132 -3.196 4.225 236 HZ PHE 36 HZ PHE 36 2.470 -5.198 4.739 237 H CYS 37 HN CYS 37 3.468 -3.284 0.154 238 HA CYS 37 HA CYS 37 2.650 -0.627 0.888 239 HB2 CYS 37 HB2 CYS 37 4.502 -2.508 1.856 240 HB3 CYS 37 HB1 CYS 37 5.463 -1.135 1.319 241 H LEU 38 HN LEU 38 4.705 -2.092 -1.528 242 HA LEU 38 HA LEU 38 6.179 0.162 -2.306 243 HB2 LEU 38 HB2 LEU 38 6.622 -2.195 -2.997 244 HB3 LEU 38 HB1 LEU 38 5.242 -2.097 -4.073 245 HG LEU 38 HG LEU 38 7.357 -0.035 -4.390 246 HD11 LEU 38 HD11 LEU 38 8.972 -1.368 -5.225 247 HD12 LEU 38 HD12 LEU 38 7.825 -2.551 -5.853 248 HD13 LEU 38 HD13 LEU 38 8.249 -2.557 -4.141 249 HD21 LEU 38 HD21 LEU 38 5.084 -0.573 -5.717 250 HD22 LEU 38 HD22 LEU 38 6.216 -1.556 -6.647 251 HD23 LEU 38 HD23 LEU 38 6.494 0.177 -6.467 252 H GLY 39 HN GLY 39 2.919 -0.857 -3.051 253 HA2 GLY 39 HA2 GLY 39 2.637 1.313 -5.007 254 HA3 GLY 39 HA1 GLY 39 1.493 0.003 -4.751 255 H CYS 40 HN CYS 40 1.606 0.354 -1.815 256 HA CYS 40 HA CYS 40 -0.275 2.588 -1.674 257 HB2 CYS 40 HB2 CYS 40 -0.465 0.061 -0.693 258 HB3 CYS 40 HB1 CYS 40 0.151 0.912 0.719 259 H ALA 41 HN ALA 41 2.748 2.800 -1.691 260 HA ALA 41 HA ALA 41 3.503 3.661 0.918 261 HB1 ALA 41 HB1 ALA 41 5.500 4.617 -0.355 262 HB2 ALA 41 HB2 ALA 41 4.793 3.862 -1.783 263 HB3 ALA 41 HB3 ALA 41 5.266 2.870 -0.403 264 H ALA 42 HN ALA 42 2.286 5.228 -1.977 265 HA ALA 42 HA ALA 42 2.654 7.880 -0.838 266 HB1 ALA 42 HB1 ALA 42 3.053 8.092 -3.063 267 HB2 ALA 42 HB2 ALA 42 1.315 8.393 -3.083 268 HB3 ALA 42 HB3 ALA 42 1.937 6.797 -3.500 269 H ALA 43 HN ALA 43 1.201 7.290 1.000 270 HA ALA 43 HA ALA 43 -1.299 8.530 0.720 271 HB1 ALA 43 HB1 ALA 43 -2.521 6.233 1.386 272 HB2 ALA 43 HB2 ALA 43 -1.268 5.607 0.314 273 HB3 ALA 43 HB3 ALA 43 -2.402 6.826 -0.270 274 HA PRO 44 HA PRO 44 0.461 7.808 5.022 275 HB2 PRO 44 HB2 PRO 44 0.593 10.730 5.147 276 HB3 PRO 44 HB1 PRO 44 1.863 9.542 5.442 277 HG2 PRO 44 HG2 PRO 44 1.868 11.149 3.274 278 HG3 PRO 44 HG1 PRO 44 2.519 9.500 3.236 279 HD2 PRO 44 HD2 PRO 44 -0.126 10.517 2.261 280 HD3 PRO 44 HD1 PRO 44 0.983 9.354 1.502 281 HA PRO 45 HA PRO 45 -3.870 8.661 6.130 282 HB2 PRO 45 HB2 PRO 45 -3.171 7.050 8.495 283 HB3 PRO 45 HB1 PRO 45 -4.443 6.793 7.298 284 HG2 PRO 45 HG2 PRO 45 -2.265 5.226 7.399 285 HG3 PRO 45 HG1 PRO 45 -3.045 5.646 5.862 286 HD2 PRO 45 HD2 PRO 45 -0.568 6.783 7.105 287 HD3 PRO 45 HD1 PRO 45 -0.888 6.369 5.408 288 H ALA 46 HN ALA 46 -4.761 9.058 8.567 289 HA ALA 46 HA ALA 46 -2.979 10.546 10.250 290 HB1 ALA 46 HB1 ALA 46 -3.598 12.071 8.254 291 HB2 ALA 46 HB2 ALA 46 -3.703 12.720 9.890 292 HB3 ALA 46 HB3 ALA 46 -5.165 12.203 9.051 293 HA PRO 47 HA PRO 47 -6.803 8.507 12.133 294 HB2 PRO 47 HB2 PRO 47 -4.685 7.934 14.144 295 HB3 PRO 47 HB1 PRO 47 -5.964 6.883 13.525 296 HG2 PRO 47 HG2 PRO 47 -3.443 6.563 12.732 297 HG3 PRO 47 HG1 PRO 47 -4.788 6.368 11.593 298 HD2 PRO 47 HD2 PRO 47 -2.878 8.645 11.903 299 HD3 PRO 47 HD1 PRO 47 -3.592 7.962 10.427 300 H PHE 48 HN PHE 48 -8.077 9.516 13.583 301 HA PHE 48 HA PHE 48 -8.835 11.088 15.040 302 HB2 PHE 48 HB2 PHE 48 -6.042 10.788 16.161 303 HB3 PHE 48 HB1 PHE 48 -7.355 11.640 16.966 304 HD1 PHE 48 HD1 PHE 48 -9.633 9.882 16.502 305 HD2 PHE 48 HD2 PHE 48 -5.597 8.929 17.452 306 HE1 PHE 48 HE1 PHE 48 -10.376 7.770 17.522 307 HE2 PHE 48 HE2 PHE 48 -6.332 6.815 18.474 308 HZ PHE 48 HZ PHE 48 -8.725 6.233 18.510 309 H ARG 49 HN ARG 49 -8.257 13.353 16.013 310 HA ARG 49 HA ARG 49 -6.529 14.895 14.240 311 HB2 ARG 49 HB2 ARG 49 -8.864 14.825 13.262 312 HB3 ARG 49 HB1 ARG 49 -9.402 15.708 14.684 313 HG2 ARG 49 HG2 ARG 49 -7.399 17.306 13.918 314 HG3 ARG 49 HG1 ARG 49 -7.846 16.628 12.352 315 HD2 ARG 49 HD2 ARG 49 -9.692 17.871 12.255 316 HD3 ARG 49 HD1 ARG 49 -10.182 17.382 13.876 317 HE ARG 49 HE ARG 49 -8.203 19.214 14.288 318 HH11 ARG 49 HH11 ARG 49 -11.231 19.221 12.551 319 HH12 ARG 49 HH12 ARG 49 -11.507 20.914 12.789 320 HH21 ARG 49 HH21 ARG 49 -8.566 21.441 14.601 321 HH22 ARG 49 HH22 ARG 49 -9.995 22.174 13.953 322 H LEU 50 HN LEU 50 -6.418 14.147 17.038 323 HA LEU 50 HA LEU 50 -6.561 16.830 18.249 324 HB2 LEU 50 HB2 LEU 50 -7.852 14.474 19.086 325 HB3 LEU 50 HB1 LEU 50 -6.543 14.730 20.222 326 HG LEU 50 HG LEU 50 -8.262 17.069 19.590 327 HD11 LEU 50 HD11 LEU 50 -9.708 16.145 21.585 328 HD12 LEU 50 HD12 LEU 50 -9.205 14.588 20.929 329 HD13 LEU 50 HD13 LEU 50 -10.085 15.729 19.914 330 HD21 LEU 50 HD21 LEU 50 -7.970 17.158 22.190 331 HD22 LEU 50 HD22 LEU 50 -6.642 17.617 21.124 332 HD23 LEU 50 HD23 LEU 50 -6.659 16.022 21.875 333 H LEU 51 HN LEU 51 -5.011 17.114 20.085 334 HA LEU 51 HA LEU 51 -2.447 15.853 19.394 335 HB2 LEU 51 HB2 LEU 51 -3.222 18.557 20.355 336 HB3 LEU 51 HB1 LEU 51 -1.676 17.924 20.887 337 HG LEU 51 HG LEU 51 -1.530 19.367 18.869 338 HD11 LEU 51 HD11 LEU 51 -0.666 16.497 18.759 339 HD12 LEU 51 HD12 LEU 51 0.286 17.927 19.156 340 HD13 LEU 51 HD13 LEU 51 -0.230 17.647 17.493 341 HD21 LEU 51 HD21 LEU 51 -2.643 18.965 16.947 342 HD22 LEU 51 HD22 LEU 51 -3.775 18.151 18.028 343 HD23 LEU 51 HD23 LEU 51 -2.570 17.214 17.143 344 H TRP 52 HN TRP 52 -0.878 15.979 21.399 345 HA TRP 52 HA TRP 52 -0.304 15.084 23.408 346 HB2 TRP 52 HB2 TRP 52 -3.036 16.165 24.087 347 HB3 TRP 52 HB1 TRP 52 -1.998 15.402 25.286 348 HD1 TRP 52 HD1 TRP 52 -2.586 18.660 23.528 349 HE1 TRP 52 HE1 TRP 52 -0.866 20.402 24.326 350 HE3 TRP 52 HE3 TRP 52 0.584 15.563 26.078 351 HZ2 TRP 52 HZ2 TRP 52 1.519 20.455 25.836 352 HZ3 TRP 52 HZ3 TRP 52 2.561 16.539 27.170 353 HH2 TRP 52 HH2 TRP 52 3.018 18.933 27.051 354 HA PRO 53 HA PRO 53 -1.879 10.932 22.442 355 HB2 PRO 53 HB2 PRO 53 0.108 10.364 24.594 356 HB3 PRO 53 HB1 PRO 53 -0.118 9.567 23.033 357 HG2 PRO 53 HG2 PRO 53 1.895 11.265 23.405 358 HG3 PRO 53 HG1 PRO 53 1.006 11.233 21.871 359 HD2 PRO 53 HD2 PRO 53 0.868 13.206 24.102 360 HD3 PRO 53 HD1 PRO 53 0.707 13.464 22.354 Start of MODEL 18 1 H1 GLU 1 HT1 GLU 1 0.751 4.704 20.781 2 H2 GLU 1 HT2 GLU 1 0.383 3.511 19.602 3 H3 GLU 1 HT3 GLU 1 1.956 4.194 19.673 4 HA GLU 1 HA GLU 1 2.446 3.157 21.661 5 HB2 GLU 1 HB2 GLU 1 -0.523 2.677 21.715 6 HB3 GLU 1 HB1 GLU 1 0.566 1.700 22.692 7 HG2 GLU 1 HG2 GLU 1 0.570 4.696 22.820 8 HG3 GLU 1 HG1 GLU 1 -0.520 3.713 23.797 9 H GLN 2 HN GLN 2 -0.049 1.559 19.668 10 HA GLN 2 HA GLN 2 1.959 -0.424 18.872 11 HB2 GLN 2 HB2 GLN 2 0.243 -2.218 19.103 12 HB3 GLN 2 HB1 GLN 2 0.738 -1.511 20.635 13 HG2 GLN 2 HG2 GLN 2 -1.454 0.000 19.796 14 HG3 GLN 2 HG1 GLN 2 -1.874 -1.677 19.452 15 HE21 GLN 2 HE21 GLN 2 -1.046 0.624 21.930 16 HE22 GLN 2 HE22 GLN 2 -1.577 -0.326 23.271 17 H ALA 3 HN ALA 3 1.449 -1.554 16.898 18 HA ALA 3 HA ALA 3 -0.792 -0.824 15.299 19 HB1 ALA 3 HB1 ALA 3 1.675 0.147 13.993 20 HB2 ALA 3 HB2 ALA 3 1.025 1.145 15.294 21 HB3 ALA 3 HB3 ALA 3 0.022 0.755 13.896 22 HA PRO 4 HA PRO 4 1.677 -4.686 14.212 23 HB2 PRO 4 HB2 PRO 4 -0.282 -6.479 14.770 24 HB3 PRO 4 HB1 PRO 4 0.881 -5.922 15.979 25 HG2 PRO 4 HG2 PRO 4 -1.936 -5.024 15.504 26 HG3 PRO 4 HG1 PRO 4 -1.111 -5.356 17.039 27 HD2 PRO 4 HD2 PRO 4 -1.468 -2.845 16.089 28 HD3 PRO 4 HD1 PRO 4 -0.055 -3.307 17.060 29 H GLY 5 HN GLY 5 -1.815 -4.128 13.729 30 HA2 GLY 5 HA2 GLY 5 -1.440 -4.322 10.852 31 HA3 GLY 5 HA1 GLY 5 -2.442 -5.575 11.570 32 H THR 6 HN THR 6 -3.853 -4.388 9.857 33 HA THR 6 HA THR 6 -5.341 -2.263 11.243 34 HB THR 6 HB THR 6 -4.967 -2.656 8.273 35 HG1 THR 6 HG1 THR 6 -3.851 -0.708 8.418 36 HG21 THR 6 HG21 THR 6 -6.080 -0.119 9.056 37 HG22 THR 6 HG22 THR 6 -7.138 -1.456 9.510 38 HG23 THR 6 HG23 THR 6 -6.629 -1.266 7.832 39 H ALA 7 HN ALA 7 -6.090 -4.198 8.407 40 HA ALA 7 HA ALA 7 -8.079 -5.755 9.791 41 HB1 ALA 7 HB1 ALA 7 -9.751 -4.802 7.889 42 HB2 ALA 7 HB2 ALA 7 -8.818 -3.353 8.265 43 HB3 ALA 7 HB3 ALA 7 -9.687 -4.200 9.545 44 HA PRO 8 HA PRO 8 -7.376 -8.526 6.435 45 HB2 PRO 8 HB2 PRO 8 -9.743 -9.776 6.118 46 HB3 PRO 8 HB1 PRO 8 -8.745 -10.004 7.560 47 HG2 PRO 8 HG2 PRO 8 -11.147 -8.261 7.174 48 HG3 PRO 8 HG1 PRO 8 -10.729 -9.300 8.547 49 HD2 PRO 8 HD2 PRO 8 -10.322 -6.602 8.529 50 HD3 PRO 8 HD1 PRO 8 -9.326 -7.732 9.465 51 H CYS 9 HN CYS 9 -7.299 -6.340 5.142 52 HA CYS 9 HA CYS 9 -7.579 -5.402 3.085 53 HB2 CYS 9 HB2 CYS 9 -8.008 -7.952 2.525 54 HB3 CYS 9 HB1 CYS 9 -9.660 -7.395 2.291 55 H SER 10 HN SER 10 -8.596 -3.525 3.016 56 HA SER 10 HA SER 10 -11.448 -3.429 3.740 57 HB2 SER 10 HB2 SER 10 -9.501 -2.074 4.971 58 HB3 SER 10 HB1 SER 10 -9.811 -0.940 3.656 59 HG SER 10 HG SER 10 -11.092 -0.634 5.612 60 H ARG 11 HN ARG 11 -11.968 -0.850 2.734 61 HA ARG 11 HA ARG 11 -12.128 -1.467 -0.115 62 HB2 ARG 11 HB2 ARG 11 -14.150 -0.796 1.267 63 HB3 ARG 11 HB1 ARG 11 -13.458 0.820 1.334 64 HG2 ARG 11 HG2 ARG 11 -13.408 0.165 -1.361 65 HG3 ARG 11 HG1 ARG 11 -14.948 -0.470 -0.780 66 HD2 ARG 11 HD2 ARG 11 -15.660 1.633 -1.166 67 HD3 ARG 11 HD1 ARG 11 -14.945 1.945 0.416 68 HE ARG 11 HE ARG 11 -13.105 2.260 -1.772 69 HH11 ARG 11 HH11 ARG 11 -15.539 3.835 0.172 70 HH12 ARG 11 HH12 ARG 11 -14.939 5.429 -0.145 71 HH21 ARG 11 HH21 ARG 11 -12.315 4.354 -2.189 72 HH22 ARG 11 HH22 ARG 11 -13.110 5.724 -1.488 73 H GLY 12 HN GLY 12 -9.644 -0.484 1.199 74 HA2 GLY 12 HA2 GLY 12 -9.005 1.530 -0.772 75 HA3 GLY 12 HA1 GLY 12 -8.968 2.113 0.886 76 H SER 13 HN SER 13 -8.125 -1.170 0.097 77 HA SER 13 HA SER 13 -5.411 -0.674 1.049 78 HB2 SER 13 HB2 SER 13 -6.706 -3.333 0.415 79 HB3 SER 13 HB1 SER 13 -5.253 -3.052 1.370 80 HG SER 13 HG SER 13 -6.668 -1.843 2.825 81 H SER 14 HN SER 14 -4.070 -2.777 -0.173 82 HA SER 14 HA SER 14 -4.268 -2.287 -3.028 83 HB2 SER 14 HB2 SER 14 -2.279 -1.115 -1.388 84 HB3 SER 14 HB1 SER 14 -1.486 -2.374 -2.334 85 HG SER 14 HG SER 14 -1.654 -1.140 -4.014 86 H TRP 15 HN TRP 15 -3.421 -3.924 -4.343 87 HA TRP 15 HA TRP 15 -3.448 -6.530 -3.143 88 HB2 TRP 15 HB2 TRP 15 -4.453 -6.564 -5.229 89 HB3 TRP 15 HB1 TRP 15 -3.294 -5.439 -5.924 90 HD1 TRP 15 HD1 TRP 15 -1.166 -6.444 -7.093 91 HE1 TRP 15 HE1 TRP 15 -0.462 -8.836 -7.726 92 HE3 TRP 15 HE3 TRP 15 -4.613 -9.058 -4.366 93 HZ2 TRP 15 HZ2 TRP 15 -1.263 -11.475 -7.143 94 HZ3 TRP 15 HZ3 TRP 15 -4.578 -11.513 -4.464 95 HH2 TRP 15 HH2 TRP 15 -2.936 -12.697 -5.825 96 H SER 16 HN SER 16 -1.716 -8.151 -3.660 97 HA SER 16 HA SER 16 0.942 -7.018 -3.903 98 HB2 SER 16 HB2 SER 16 1.383 -8.833 -1.905 99 HB3 SER 16 HB1 SER 16 1.209 -7.096 -1.659 100 HG SER 16 HG SER 16 -1.020 -7.458 -1.284 101 H ALA 17 HN ALA 17 2.434 -8.370 -4.826 102 HA ALA 17 HA ALA 17 1.358 -10.861 -5.923 103 HB1 ALA 17 HB1 ALA 17 2.227 -9.385 -7.582 104 HB2 ALA 17 HB2 ALA 17 3.346 -10.740 -7.437 105 HB3 ALA 17 HB3 ALA 17 3.740 -9.188 -6.697 106 H ASP 18 HN ASP 18 3.624 -9.710 -3.603 107 HA ASP 18 HA ASP 18 5.529 -11.718 -3.536 108 HB2 ASP 18 HB2 ASP 18 5.655 -11.179 -1.049 109 HB3 ASP 18 HB1 ASP 18 5.876 -9.827 -2.153 110 H LEU 19 HN LEU 19 2.253 -11.699 -2.269 111 HA LEU 19 HA LEU 19 2.480 -14.583 -1.822 112 HB2 LEU 19 HB2 LEU 19 2.742 -13.326 0.341 113 HB3 LEU 19 HB1 LEU 19 1.113 -12.722 0.121 114 HG LEU 19 HG LEU 19 1.698 -14.864 1.619 115 HD11 LEU 19 HD11 LEU 19 -0.784 -15.547 0.603 116 HD12 LEU 19 HD12 LEU 19 -0.658 -13.812 0.311 117 HD13 LEU 19 HD13 LEU 19 -0.456 -14.449 1.943 118 HD21 LEU 19 HD21 LEU 19 1.114 -15.986 -1.120 119 HD22 LEU 19 HD22 LEU 19 1.051 -16.906 0.385 120 HD23 LEU 19 HD23 LEU 19 2.580 -16.221 -0.167 121 H ASP 20 HN ASP 20 1.190 -12.605 -3.761 122 HA ASP 20 HA ASP 20 -0.783 -12.301 -4.877 123 HB2 ASP 20 HB2 ASP 20 -0.837 -15.249 -4.233 124 HB3 ASP 20 HB1 ASP 20 -1.992 -14.485 -5.320 125 H LYS 21 HN LYS 21 -1.490 -10.976 -2.976 126 HA LYS 21 HA LYS 21 -4.161 -11.668 -2.308 127 HB2 LYS 21 HB2 LYS 21 -3.999 -11.868 0.060 128 HB3 LYS 21 HB1 LYS 21 -2.836 -12.992 -0.625 129 HG2 LYS 21 HG2 LYS 21 -1.414 -12.100 0.847 130 HG3 LYS 21 HG1 LYS 21 -1.306 -10.765 -0.300 131 HD2 LYS 21 HD2 LYS 21 -2.386 -9.356 1.071 132 HD3 LYS 21 HD1 LYS 21 -3.589 -10.568 1.515 133 HE2 LYS 21 HE2 LYS 21 -0.779 -10.591 2.589 134 HE3 LYS 21 HE1 LYS 21 -2.090 -9.717 3.378 135 HZ1 LYS 21 HZ1 LYS 21 -3.275 -11.746 3.700 136 HZ2 LYS 21 HZ2 LYS 21 -1.700 -11.978 4.270 137 HZ3 LYS 21 HZ3 LYS 21 -2.161 -12.623 2.776 138 H CYS 22 HN CYS 22 -4.997 -9.967 -0.591 139 HA CYS 22 HA CYS 22 -3.848 -7.371 -1.381 140 HB2 CYS 22 HB2 CYS 22 -6.064 -6.415 -1.199 141 HB3 CYS 22 HB1 CYS 22 -6.133 -7.820 -2.258 142 H MET 23 HN MET 23 -3.650 -5.747 0.176 143 HA MET 23 HA MET 23 -4.505 -6.103 2.865 144 HB2 MET 23 HB2 MET 23 -2.617 -7.670 2.862 145 HB3 MET 23 HB1 MET 23 -1.552 -6.392 2.294 146 HG2 MET 23 HG2 MET 23 -1.065 -6.162 4.463 147 HG3 MET 23 HG1 MET 23 -2.566 -5.239 4.514 148 HE1 MET 23 HE1 MET 23 -2.726 -6.774 7.819 149 HE2 MET 23 HE2 MET 23 -1.550 -5.875 6.861 150 HE3 MET 23 HE3 MET 23 -1.235 -7.555 7.294 151 H ASP 24 HN ASP 24 -4.606 -4.190 3.899 152 HA ASP 24 HA ASP 24 -4.264 -1.795 2.517 153 HB2 ASP 24 HB2 ASP 24 -5.579 -2.403 4.733 154 HB3 ASP 24 HB1 ASP 24 -4.116 -1.791 5.500 155 H CYS 25 HN CYS 25 -2.784 -0.072 2.788 156 HA CYS 25 HA CYS 25 -0.064 -0.988 3.201 157 HB2 CYS 25 HB2 CYS 25 0.509 1.353 2.418 158 HB3 CYS 25 HB1 CYS 25 -0.350 0.342 1.263 159 H ALA 26 HN ALA 26 -2.370 1.186 4.705 160 HA ALA 26 HA ALA 26 -0.804 2.665 6.396 161 HB1 ALA 26 HB1 ALA 26 -3.567 1.627 6.523 162 HB2 ALA 26 HB2 ALA 26 -2.966 3.281 6.642 163 HB3 ALA 26 HB3 ALA 26 -2.871 2.205 8.036 164 H SER 27 HN SER 27 -1.490 -0.740 6.567 165 HA SER 27 HA SER 27 -0.878 -1.239 9.249 166 HB2 SER 27 HB2 SER 27 -0.865 -2.875 6.749 167 HB3 SER 27 HB1 SER 27 -0.100 -3.542 8.191 168 HG SER 27 HG SER 27 -2.468 -3.918 7.803 169 H CYS 28 HN CYS 28 1.225 -0.994 6.414 170 HA CYS 28 HA CYS 28 3.567 -1.592 7.983 171 HB2 CYS 28 HB2 CYS 28 4.803 -1.450 5.916 172 HB3 CYS 28 HB1 CYS 28 3.343 -2.392 5.640 173 H ARG 29 HN ARG 29 2.516 0.504 9.185 174 HA ARG 29 HA ARG 29 3.765 2.929 8.131 175 HB2 ARG 29 HB2 ARG 29 1.388 2.947 8.946 176 HB3 ARG 29 HB1 ARG 29 2.000 2.639 10.566 177 HG2 ARG 29 HG2 ARG 29 2.672 4.759 10.859 178 HG3 ARG 29 HG1 ARG 29 3.225 4.926 9.191 179 HD2 ARG 29 HD2 ARG 29 0.893 5.163 8.459 180 HD3 ARG 29 HD1 ARG 29 0.360 5.028 10.133 181 HE ARG 29 HE ARG 29 1.506 7.335 8.855 182 HH11 ARG 29 HH11 ARG 29 0.938 5.735 11.905 183 HH12 ARG 29 HH12 ARG 29 1.034 7.194 12.831 184 HH21 ARG 29 HH21 ARG 29 1.636 9.255 10.073 185 HH22 ARG 29 HH22 ARG 29 1.432 9.193 11.792 186 H ALA 30 HN ALA 30 5.460 0.853 9.100 187 HA ALA 30 HA ALA 30 7.129 2.357 10.830 188 HB1 ALA 30 HB1 ALA 30 7.075 0.979 12.809 189 HB2 ALA 30 HB2 ALA 30 5.869 -0.081 12.080 190 HB3 ALA 30 HB3 ALA 30 5.452 1.586 12.478 191 H ARG 31 HN ARG 31 6.287 -0.864 9.636 192 HA ARG 31 HA ARG 31 9.141 -1.311 9.066 193 HB2 ARG 31 HB2 ARG 31 7.277 -2.946 10.600 194 HB3 ARG 31 HB1 ARG 31 8.027 -3.845 9.288 195 HG2 ARG 31 HG2 ARG 31 9.461 -4.200 11.068 196 HG3 ARG 31 HG1 ARG 31 10.242 -2.890 10.180 197 HD2 ARG 31 HD2 ARG 31 8.789 -1.399 11.804 198 HD3 ARG 31 HD1 ARG 31 8.848 -2.847 12.809 199 HE ARG 31 HE ARG 31 10.997 -1.023 12.270 200 HH11 ARG 31 HH11 ARG 31 10.200 -4.305 13.151 201 HH12 ARG 31 HH12 ARG 31 11.720 -4.598 13.927 202 HH21 ARG 31 HH21 ARG 31 12.997 -1.407 13.290 203 HH22 ARG 31 HH22 ARG 31 13.307 -2.953 14.007 204 HA PRO 32 HA PRO 32 6.836 -1.476 5.079 205 HB2 PRO 32 HB2 PRO 32 8.951 -0.618 3.586 206 HB3 PRO 32 HB1 PRO 32 7.820 0.477 4.390 207 HG2 PRO 32 HG2 PRO 32 10.538 -0.418 5.269 208 HG3 PRO 32 HG1 PRO 32 9.817 1.201 5.332 209 HD2 PRO 32 HD2 PRO 32 9.956 -0.395 7.502 210 HD3 PRO 32 HD1 PRO 32 8.604 0.724 7.238 211 H HIS 33 HN HIS 33 6.637 -3.578 4.569 212 HA HIS 33 HA HIS 33 8.804 -4.889 3.210 213 HB2 HIS 33 HB2 HIS 33 7.894 -5.797 5.924 214 HB3 HIS 33 HB1 HIS 33 8.483 -6.969 4.749 215 HD1 HIS 33 HD1 HIS 33 10.811 -5.252 3.579 216 HD2 HIS 33 HD2 HIS 33 10.037 -5.787 7.627 217 HE1 HIS 33 HE1 HIS 33 12.997 -4.821 4.745 218 HE2 HIS 33 HE2 HIS 33 12.483 -5.065 7.199 219 H SER 34 HN SER 34 6.702 -4.233 1.908 220 HA SER 34 HA SER 34 5.459 -6.683 1.181 221 HB2 SER 34 HB2 SER 34 3.118 -5.297 1.546 222 HB3 SER 34 HB1 SER 34 3.721 -6.562 2.618 223 HG SER 34 HG SER 34 4.090 -3.762 2.886 224 H ASP 35 HN ASP 35 4.621 -6.615 -0.865 225 HA ASP 35 HA ASP 35 5.405 -4.456 -2.515 226 HB2 ASP 35 HB2 ASP 35 5.314 -6.797 -3.298 227 HB3 ASP 35 HB1 ASP 35 3.559 -6.763 -3.159 228 H PHE 36 HN PHE 36 2.305 -5.486 -1.179 229 HA PHE 36 HA PHE 36 0.645 -3.789 -2.648 230 HB2 PHE 36 HB2 PHE 36 -0.996 -4.093 -0.851 231 HB3 PHE 36 HB1 PHE 36 -0.229 -5.617 -1.283 232 HD1 PHE 36 HD1 PHE 36 -0.105 -2.859 1.199 233 HD2 PHE 36 HD2 PHE 36 0.767 -6.936 0.348 234 HE1 PHE 36 HE1 PHE 36 0.476 -3.224 3.561 235 HE2 PHE 36 HE2 PHE 36 1.351 -7.308 2.710 236 HZ PHE 36 HZ PHE 36 1.204 -5.450 4.320 237 H CYS 37 HN CYS 37 2.864 -3.062 -0.117 238 HA CYS 37 HA CYS 37 1.614 -0.565 0.614 239 HB2 CYS 37 HB2 CYS 37 4.152 -1.970 1.370 240 HB3 CYS 37 HB1 CYS 37 3.975 -0.256 1.727 241 H LEU 38 HN LEU 38 4.277 -1.635 -1.425 242 HA LEU 38 HA LEU 38 5.284 0.935 -2.040 243 HB2 LEU 38 HB2 LEU 38 6.020 -1.673 -2.583 244 HB3 LEU 38 HB1 LEU 38 5.580 -1.050 -4.162 245 HG LEU 38 HG LEU 38 7.502 0.411 -2.369 246 HD11 LEU 38 HD11 LEU 38 9.328 -0.718 -3.295 247 HD12 LEU 38 HD12 LEU 38 8.343 -1.468 -4.551 248 HD13 LEU 38 HD13 LEU 38 8.187 -1.997 -2.876 249 HD21 LEU 38 HD21 LEU 38 7.729 0.489 -5.296 250 HD22 LEU 38 HD22 LEU 38 7.836 1.790 -4.111 251 HD23 LEU 38 HD23 LEU 38 6.259 1.206 -4.639 252 H GLY 39 HN GLY 39 2.617 -0.937 -3.254 253 HA2 GLY 39 HA2 GLY 39 2.277 0.740 -5.603 254 HA3 GLY 39 HA1 GLY 39 1.260 -0.611 -5.127 255 H CYS 40 HN CYS 40 1.025 0.513 -2.369 256 HA CYS 40 HA CYS 40 -1.394 1.890 -2.703 257 HB2 CYS 40 HB2 CYS 40 -0.406 0.626 -0.642 258 HB3 CYS 40 HB1 CYS 40 0.264 2.198 -0.223 259 H ALA 41 HN ALA 41 1.895 3.003 -2.536 260 HA ALA 41 HA ALA 41 1.497 5.677 -1.834 261 HB1 ALA 41 HB1 ALA 41 3.660 4.125 -2.474 262 HB2 ALA 41 HB2 ALA 41 3.702 5.862 -2.166 263 HB3 ALA 41 HB3 ALA 41 3.597 5.262 -3.821 264 H ALA 42 HN ALA 42 0.317 7.177 -2.803 265 HA ALA 42 HA ALA 42 0.070 7.097 -5.741 266 HB1 ALA 42 HB1 ALA 42 -1.962 7.555 -3.620 267 HB2 ALA 42 HB2 ALA 42 -2.091 6.671 -5.141 268 HB3 ALA 42 HB3 ALA 42 -2.127 8.434 -5.140 269 H ALA 43 HN ALA 43 0.184 9.181 -2.880 270 HA ALA 43 HA ALA 43 0.868 11.331 -2.576 271 HB1 ALA 43 HB1 ALA 43 2.323 11.239 -5.188 272 HB2 ALA 43 HB2 ALA 43 2.864 10.251 -3.832 273 HB3 ALA 43 HB3 ALA 43 2.793 12.006 -3.670 274 HA PRO 44 HA PRO 44 -2.497 12.636 -5.619 275 HB2 PRO 44 HB2 PRO 44 -3.508 13.823 -3.095 276 HB3 PRO 44 HB1 PRO 44 -4.375 12.930 -4.347 277 HG2 PRO 44 HG2 PRO 44 -3.815 11.805 -1.989 278 HG3 PRO 44 HG1 PRO 44 -3.760 10.870 -3.495 279 HD2 PRO 44 HD2 PRO 44 -1.514 11.981 -1.867 280 HD3 PRO 44 HD1 PRO 44 -1.617 10.443 -2.748 281 HA PRO 45 HA PRO 45 -1.474 17.116 -3.720 282 HB2 PRO 45 HB2 PRO 45 1.120 16.272 -2.508 283 HB3 PRO 45 HB1 PRO 45 -0.024 17.508 -1.972 284 HG2 PRO 45 HG2 PRO 45 0.113 15.162 -0.727 285 HG3 PRO 45 HG1 PRO 45 -1.450 15.956 -1.000 286 HD2 PRO 45 HD2 PRO 45 -0.235 13.622 -2.405 287 HD3 PRO 45 HD1 PRO 45 -1.935 13.947 -2.015 288 H ALA 46 HN ALA 46 0.246 18.612 -4.497 289 HA ALA 46 HA ALA 46 1.960 17.387 -6.550 290 HB1 ALA 46 HB1 ALA 46 1.292 18.876 -8.206 291 HB2 ALA 46 HB2 ALA 46 0.573 19.994 -7.047 292 HB3 ALA 46 HB3 ALA 46 -0.222 18.460 -7.401 293 HA PRO 47 HA PRO 47 4.753 19.981 -4.068 294 HB2 PRO 47 HB2 PRO 47 7.041 18.888 -5.061 295 HB3 PRO 47 HB1 PRO 47 6.102 18.152 -3.758 296 HG2 PRO 47 HG2 PRO 47 6.122 17.501 -6.679 297 HG3 PRO 47 HG1 PRO 47 6.111 16.402 -5.287 298 HD2 PRO 47 HD2 PRO 47 3.879 16.964 -6.698 299 HD3 PRO 47 HD1 PRO 47 3.840 16.648 -4.952 300 H PHE 48 HN PHE 48 6.642 21.379 -4.681 301 HA PHE 48 HA PHE 48 6.229 22.468 -7.386 302 HB2 PHE 48 HB2 PHE 48 6.684 23.728 -4.737 303 HB3 PHE 48 HB1 PHE 48 7.464 24.494 -6.118 304 HD1 PHE 48 HD2 PHE 48 5.872 24.830 -8.207 305 HD2 PHE 48 HD1 PHE 48 4.566 24.402 -4.180 306 HE1 PHE 48 HE2 PHE 48 3.760 25.957 -8.776 307 HE2 PHE 48 HE1 PHE 48 2.451 25.527 -4.741 308 HZ PHE 48 HZ PHE 48 2.047 26.308 -7.042 309 H ARG 49 HN ARG 49 7.760 20.914 -8.224 310 HA ARG 49 HA ARG 49 9.807 20.306 -9.004 311 HB2 ARG 49 HB2 ARG 49 10.837 22.941 -7.967 312 HB3 ARG 49 HB1 ARG 49 11.443 22.000 -9.323 313 HG2 ARG 49 HG2 ARG 49 9.410 22.477 -10.578 314 HG3 ARG 49 HG1 ARG 49 8.778 23.399 -9.214 315 HD2 ARG 49 HD2 ARG 49 11.336 24.044 -10.676 316 HD3 ARG 49 HD1 ARG 49 9.779 24.805 -11.005 317 HE ARG 49 HE ARG 49 10.127 25.205 -8.348 318 HH11 ARG 49 HH11 ARG 49 12.103 25.850 -11.151 319 HH12 ARG 49 HH12 ARG 49 12.875 27.229 -10.444 320 HH21 ARG 49 HH21 ARG 49 11.141 27.019 -7.417 321 HH22 ARG 49 HH22 ARG 49 12.330 27.892 -8.324 322 H LEU 50 HN LEU 50 10.222 18.618 -7.611 323 HA LEU 50 HA LEU 50 11.711 19.231 -5.156 324 HB2 LEU 50 HB2 LEU 50 9.696 17.825 -4.941 325 HB3 LEU 50 HB1 LEU 50 10.411 16.650 -6.027 326 HG LEU 50 HG LEU 50 12.150 17.238 -3.769 327 HD11 LEU 50 HD11 LEU 50 9.811 15.667 -2.895 328 HD12 LEU 50 HD12 LEU 50 9.591 17.415 -2.987 329 HD13 LEU 50 HD13 LEU 50 10.870 16.739 -1.979 330 HD21 LEU 50 HD21 LEU 50 10.944 14.573 -4.240 331 HD22 LEU 50 HD22 LEU 50 12.618 15.020 -3.916 332 HD23 LEU 50 HD23 LEU 50 11.941 15.252 -5.527 333 H LEU 51 HN LEU 51 12.762 19.200 -7.980 334 HA LEU 51 HA LEU 51 15.281 18.106 -7.464 335 HB2 LEU 51 HB2 LEU 51 13.381 16.164 -8.246 336 HB3 LEU 51 HB1 LEU 51 14.438 16.412 -9.623 337 HG LEU 51 HG LEU 51 15.911 16.130 -7.119 338 HD11 LEU 51 HD11 LEU 51 14.343 13.748 -8.088 339 HD12 LEU 51 HD12 LEU 51 13.961 14.672 -6.636 340 HD13 LEU 51 HD13 LEU 51 15.489 13.798 -6.749 341 HD21 LEU 51 HD21 LEU 51 16.476 15.907 -9.740 342 HD22 LEU 51 HD22 LEU 51 16.211 14.210 -9.336 343 HD23 LEU 51 HD23 LEU 51 17.428 15.144 -8.466 344 H TRP 52 HN TRP 52 16.662 18.039 -9.476 345 HA TRP 52 HA TRP 52 17.507 19.097 -11.303 346 HB2 TRP 52 HB2 TRP 52 14.584 19.199 -12.071 347 HB3 TRP 52 HB1 TRP 52 15.908 19.622 -13.152 348 HD1 TRP 52 HD1 TRP 52 13.685 16.918 -12.779 349 HE1 TRP 52 HE1 TRP 52 14.713 14.657 -13.458 350 HE3 TRP 52 HE3 TRP 52 18.631 18.211 -12.694 351 HZ2 TRP 52 HZ2 TRP 52 17.279 13.567 -13.898 352 HZ3 TRP 52 HZ3 TRP 52 20.308 16.501 -13.255 353 HH2 TRP 52 HH2 TRP 52 19.644 14.227 -13.845 354 HA PRO 53 HA PRO 53 16.782 23.244 -9.460 355 HB2 PRO 53 HB2 PRO 53 19.383 24.015 -9.610 356 HB3 PRO 53 HB1 PRO 53 18.739 23.056 -8.273 357 HG2 PRO 53 HG2 PRO 53 20.269 22.158 -10.685 358 HG3 PRO 53 HG1 PRO 53 20.450 21.654 -8.995 359 HD2 PRO 53 HD2 PRO 53 19.120 20.162 -10.816 360 HD3 PRO 53 HD1 PRO 53 18.658 20.204 -9.102 Start of MODEL 19 1 H1 GLU 1 HT1 GLU 1 -4.089 -0.195 -15.044 2 H2 GLU 1 HT2 GLU 1 -3.688 1.353 -14.417 3 H3 GLU 1 HT3 GLU 1 -5.068 1.160 -15.420 4 HA GLU 1 HA GLU 1 -4.768 -0.252 -12.870 5 HB2 GLU 1 HB2 GLU 1 -6.157 1.582 -11.911 6 HB3 GLU 1 HB1 GLU 1 -4.542 2.099 -12.374 7 HG2 GLU 1 HG2 GLU 1 -5.608 2.866 -14.562 8 HG3 GLU 1 HG1 GLU 1 -7.149 2.674 -13.729 9 H GLN 2 HN GLN 2 -6.958 -0.739 -12.006 10 HA GLN 2 HA GLN 2 -8.910 -1.146 -14.176 11 HB2 GLN 2 HB2 GLN 2 -8.555 -3.037 -11.858 12 HB3 GLN 2 HB1 GLN 2 -9.447 -3.303 -13.350 13 HG2 GLN 2 HG2 GLN 2 -7.665 -4.218 -14.275 14 HG3 GLN 2 HG1 GLN 2 -6.748 -2.735 -14.021 15 HE21 GLN 2 HE21 GLN 2 -5.166 -2.717 -12.548 16 HE22 GLN 2 HE22 GLN 2 -4.789 -4.023 -11.484 17 H ALA 3 HN ALA 3 -9.877 0.857 -13.451 18 HA ALA 3 HA ALA 3 -11.044 0.906 -10.796 19 HB1 ALA 3 HB1 ALA 3 -11.907 2.994 -12.642 20 HB2 ALA 3 HB2 ALA 3 -10.154 2.873 -12.486 21 HB3 ALA 3 HB3 ALA 3 -11.152 3.123 -11.053 22 HA PRO 4 HA PRO 4 -15.060 0.892 -13.626 23 HB2 PRO 4 HB2 PRO 4 -13.955 -0.551 -15.971 24 HB3 PRO 4 HB1 PRO 4 -15.105 0.788 -15.914 25 HG2 PRO 4 HG2 PRO 4 -12.584 1.179 -16.694 26 HG3 PRO 4 HG1 PRO 4 -13.437 2.385 -15.711 27 HD2 PRO 4 HD2 PRO 4 -11.372 0.382 -14.888 28 HD3 PRO 4 HD1 PRO 4 -11.587 2.064 -14.361 29 H GLY 5 HN GLY 5 -16.253 -0.641 -12.696 30 HA2 GLY 5 HA2 GLY 5 -17.014 -2.990 -12.990 31 HA3 GLY 5 HA1 GLY 5 -15.319 -3.441 -12.887 32 H THR 6 HN THR 6 -15.420 -4.726 -11.100 33 HA THR 6 HA THR 6 -16.474 -3.529 -8.634 34 HB THR 6 HB THR 6 -17.503 -5.651 -9.178 35 HG1 THR 6 HG1 THR 6 -17.262 -5.490 -7.021 36 HG21 THR 6 HG21 THR 6 -14.746 -6.852 -9.121 37 HG22 THR 6 HG22 THR 6 -15.739 -6.624 -10.561 38 HG23 THR 6 HG23 THR 6 -16.268 -7.726 -9.290 39 H ALA 7 HN ALA 7 -13.614 -4.658 -10.182 40 HA ALA 7 HA ALA 7 -11.418 -4.604 -9.600 41 HB1 ALA 7 HB1 ALA 7 -12.195 -2.959 -7.207 42 HB2 ALA 7 HB2 ALA 7 -12.120 -2.293 -8.838 43 HB3 ALA 7 HB3 ALA 7 -10.668 -2.955 -8.089 44 HA PRO 8 HA PRO 8 -11.318 -8.020 -6.723 45 HB2 PRO 8 HB2 PRO 8 -8.721 -8.687 -7.028 46 HB3 PRO 8 HB1 PRO 8 -9.936 -9.037 -8.263 47 HG2 PRO 8 HG2 PRO 8 -7.954 -6.795 -8.137 48 HG3 PRO 8 HG1 PRO 8 -8.414 -7.805 -9.520 49 HD2 PRO 8 HD2 PRO 8 -9.401 -5.303 -9.118 50 HD3 PRO 8 HD1 PRO 8 -10.314 -6.582 -9.942 51 H CYS 9 HN CYS 9 -11.518 -5.869 -5.252 52 HA CYS 9 HA CYS 9 -9.883 -6.328 -3.018 53 HB2 CYS 9 HB2 CYS 9 -8.504 -4.867 -4.867 54 HB3 CYS 9 HB1 CYS 9 -9.233 -3.593 -3.895 55 H SER 10 HN SER 10 -11.352 -3.471 -4.578 56 HA SER 10 HA SER 10 -12.989 -2.045 -3.905 57 HB2 SER 10 HB2 SER 10 -13.827 -4.477 -2.315 58 HB3 SER 10 HB1 SER 10 -14.788 -3.003 -2.424 59 HG SER 10 HG SER 10 -14.839 -3.318 -4.701 60 H ARG 11 HN ARG 11 -14.038 -1.072 -1.816 61 HA ARG 11 HA ARG 11 -13.780 0.020 0.163 62 HB2 ARG 11 HB2 ARG 11 -13.221 -2.360 0.946 63 HB3 ARG 11 HB1 ARG 11 -11.537 -1.862 0.864 64 HG2 ARG 11 HG2 ARG 11 -13.367 -0.099 2.370 65 HG3 ARG 11 HG1 ARG 11 -13.009 -1.674 3.079 66 HD2 ARG 11 HD2 ARG 11 -10.595 -1.187 2.838 67 HD3 ARG 11 HD1 ARG 11 -11.006 0.418 2.233 68 HE ARG 11 HE ARG 11 -11.376 1.081 4.384 69 HH11 ARG 11 HH11 ARG 11 -11.457 -2.406 4.275 70 HH12 ARG 11 HH12 ARG 11 -11.568 -2.581 5.994 71 HH21 ARG 11 HH21 ARG 11 -11.521 0.852 6.646 72 HH22 ARG 11 HH22 ARG 11 -11.604 -0.733 7.340 73 H GLY 12 HN GLY 12 -10.453 -1.051 -0.581 74 HA2 GLY 12 HA2 GLY 12 -9.282 0.963 -1.813 75 HA3 GLY 12 HA1 GLY 12 -9.554 1.712 -0.247 76 H SER 13 HN SER 13 -8.593 -1.612 -1.053 77 HA SER 13 HA SER 13 -6.224 -1.229 0.646 78 HB2 SER 13 HB2 SER 13 -7.127 -3.953 -0.170 79 HB3 SER 13 HB1 SER 13 -6.391 -3.417 1.341 80 HG SER 13 HG SER 13 -8.305 -2.920 2.112 81 H SER 14 HN SER 14 -4.211 -2.124 -0.017 82 HA SER 14 HA SER 14 -3.827 -1.996 -2.874 83 HB2 SER 14 HB2 SER 14 -1.362 -2.194 -2.162 84 HB3 SER 14 HB1 SER 14 -2.228 -0.730 -1.702 85 HG SER 14 HG SER 14 -2.335 -1.422 0.361 86 H TRP 15 HN TRP 15 -2.975 -3.619 -4.148 87 HA TRP 15 HA TRP 15 -3.525 -6.300 -3.285 88 HB2 TRP 15 HB2 TRP 15 -4.058 -5.928 -5.534 89 HB3 TRP 15 HB1 TRP 15 -2.571 -5.042 -5.842 90 HD1 TRP 15 HD1 TRP 15 -0.621 -6.369 -6.889 91 HE1 TRP 15 HE1 TRP 15 -0.208 -8.842 -7.468 92 HE3 TRP 15 HE3 TRP 15 -4.688 -8.438 -4.583 93 HZ2 TRP 15 HZ2 TRP 15 -1.442 -11.335 -7.007 94 HZ3 TRP 15 HZ3 TRP 15 -5.000 -10.874 -4.702 95 HH2 TRP 15 HH2 TRP 15 -3.409 -12.292 -5.891 96 H SER 16 HN SER 16 -1.931 -8.068 -3.502 97 HA SER 16 HA SER 16 0.829 -7.248 -3.099 98 HB2 SER 16 HB2 SER 16 -0.130 -9.423 -1.325 99 HB3 SER 16 HB1 SER 16 1.071 -8.166 -1.021 100 HG SER 16 HG SER 16 -1.749 -7.839 -1.048 101 H ALA 17 HN ALA 17 2.002 -8.287 -4.555 102 HA ALA 17 HA ALA 17 1.048 -10.757 -5.732 103 HB1 ALA 17 HB1 ALA 17 2.364 -8.661 -6.792 104 HB2 ALA 17 HB2 ALA 17 2.380 -10.280 -7.490 105 HB3 ALA 17 HB3 ALA 17 3.717 -9.746 -6.472 106 H ASP 18 HN ASP 18 3.327 -9.756 -3.334 107 HA ASP 18 HA ASP 18 5.182 -11.817 -3.379 108 HB2 ASP 18 HB2 ASP 18 4.355 -9.767 -1.525 109 HB3 ASP 18 HB1 ASP 18 4.702 -11.260 -0.660 110 H LEU 19 HN LEU 19 1.882 -11.803 -2.251 111 HA LEU 19 HA LEU 19 2.026 -14.692 -1.898 112 HB2 LEU 19 HB2 LEU 19 0.746 -14.553 0.229 113 HB3 LEU 19 HB1 LEU 19 2.386 -13.941 0.341 114 HG LEU 19 HG LEU 19 0.461 -11.845 -0.294 115 HD11 LEU 19 HD11 LEU 19 -0.987 -11.947 1.423 116 HD12 LEU 19 HD12 LEU 19 0.192 -12.672 2.516 117 HD13 LEU 19 HD13 LEU 19 -0.653 -13.677 1.338 118 HD21 LEU 19 HD21 LEU 19 2.438 -10.976 0.405 119 HD22 LEU 19 HD22 LEU 19 2.773 -12.322 1.494 120 HD23 LEU 19 HD23 LEU 19 1.627 -11.069 1.969 121 H ASP 20 HN ASP 20 0.768 -12.594 -3.702 122 HA ASP 20 HA ASP 20 -1.245 -12.103 -4.687 123 HB2 ASP 20 HB2 ASP 20 -1.106 -15.075 -4.403 124 HB3 ASP 20 HB1 ASP 20 -2.568 -14.353 -5.067 125 H LYS 21 HN LYS 21 -2.031 -10.859 -2.864 126 HA LYS 21 HA LYS 21 -4.647 -11.555 -2.127 127 HB2 LYS 21 HB2 LYS 21 -2.519 -12.420 -0.292 128 HB3 LYS 21 HB1 LYS 21 -3.798 -11.489 0.476 129 HG2 LYS 21 HG2 LYS 21 -5.291 -13.189 -0.959 130 HG3 LYS 21 HG1 LYS 21 -3.862 -14.191 -0.700 131 HD2 LYS 21 HD2 LYS 21 -4.877 -14.719 1.239 132 HD3 LYS 21 HD1 LYS 21 -4.229 -13.170 1.784 133 HE2 LYS 21 HE2 LYS 21 -6.514 -13.173 2.383 134 HE3 LYS 21 HE1 LYS 21 -6.378 -12.127 0.969 135 HZ1 LYS 21 HZ1 LYS 21 -6.930 -14.331 -0.282 136 HZ2 LYS 21 HZ2 LYS 21 -8.168 -13.404 0.402 137 HZ3 LYS 21 HZ3 LYS 21 -7.603 -14.781 1.205 138 H CYS 22 HN CYS 22 -5.711 -9.722 -1.707 139 HA CYS 22 HA CYS 22 -4.469 -7.223 -1.804 140 HB2 CYS 22 HB2 CYS 22 -7.197 -8.215 -1.200 141 HB3 CYS 22 HB1 CYS 22 -6.815 -6.594 -0.632 142 H MET 23 HN MET 23 -4.535 -5.521 -0.123 143 HA MET 23 HA MET 23 -4.701 -6.220 2.622 144 HB2 MET 23 HB2 MET 23 -2.320 -6.970 1.477 145 HB3 MET 23 HB1 MET 23 -1.936 -5.379 2.121 146 HG2 MET 23 HG2 MET 23 -2.377 -6.026 4.313 147 HG3 MET 23 HG1 MET 23 -3.292 -7.446 3.808 148 HE1 MET 23 HE1 MET 23 -0.089 -8.757 5.754 149 HE2 MET 23 HE2 MET 23 -1.763 -8.233 5.932 150 HE3 MET 23 HE3 MET 23 -0.463 -7.042 5.925 151 H ASP 24 HN ASP 24 -4.986 -4.437 3.848 152 HA ASP 24 HA ASP 24 -5.459 -1.960 2.652 153 HB2 ASP 24 HB2 ASP 24 -5.511 -3.067 5.338 154 HB3 ASP 24 HB1 ASP 24 -4.951 -1.398 5.339 155 H CYS 25 HN CYS 25 -4.371 0.066 2.915 156 HA CYS 25 HA CYS 25 -1.663 0.011 2.252 157 HB2 CYS 25 HB2 CYS 25 -3.122 1.891 1.693 158 HB3 CYS 25 HB1 CYS 25 -3.280 2.295 3.399 159 H ALA 26 HN ALA 26 -3.176 -0.152 5.337 160 HA ALA 26 HA ALA 26 -1.161 0.955 6.948 161 HB1 ALA 26 HB1 ALA 26 -3.616 0.165 7.476 162 HB2 ALA 26 HB2 ALA 26 -2.379 0.188 8.733 163 HB3 ALA 26 HB3 ALA 26 -2.799 -1.329 7.936 164 H SER 27 HN SER 27 -0.953 -1.524 8.683 165 HA SER 27 HA SER 27 0.443 -3.290 9.021 166 HB2 SER 27 HB2 SER 27 -0.419 -3.698 6.451 167 HB3 SER 27 HB1 SER 27 1.331 -3.636 6.239 168 HG SER 27 HG SER 27 1.350 -5.180 8.083 169 H CYS 28 HN CYS 28 1.860 -1.535 6.254 170 HA CYS 28 HA CYS 28 4.448 -1.573 7.511 171 HB2 CYS 28 HB2 CYS 28 3.542 -0.360 4.897 172 HB3 CYS 28 HB1 CYS 28 5.213 -0.465 5.436 173 H ARG 29 HN ARG 29 2.948 -0.219 9.212 174 HA ARG 29 HA ARG 29 2.981 2.615 8.650 175 HB2 ARG 29 HB2 ARG 29 1.173 1.521 9.977 176 HB3 ARG 29 HB1 ARG 29 2.348 1.202 11.245 177 HG2 ARG 29 HG2 ARG 29 0.925 3.182 11.669 178 HG3 ARG 29 HG1 ARG 29 2.651 3.543 11.641 179 HD2 ARG 29 HD2 ARG 29 2.494 4.473 9.447 180 HD3 ARG 29 HD1 ARG 29 0.834 3.907 9.267 181 HE ARG 29 HE ARG 29 0.693 5.527 11.423 182 HH11 ARG 29 HH11 ARG 29 1.983 5.954 8.208 183 HH12 ARG 29 HH12 ARG 29 1.661 7.654 8.170 184 HH21 ARG 29 HH21 ARG 29 0.269 7.764 11.374 185 HH22 ARG 29 HH22 ARG 29 0.690 8.684 9.968 186 H ALA 30 HN ALA 30 5.382 0.541 9.403 187 HA ALA 30 HA ALA 30 7.043 2.659 10.453 188 HB1 ALA 30 HB1 ALA 30 7.255 0.212 12.087 189 HB2 ALA 30 HB2 ALA 30 5.819 1.202 12.350 190 HB3 ALA 30 HB3 ALA 30 7.423 1.906 12.547 191 H ARG 31 HN ARG 31 6.851 -0.838 9.808 192 HA ARG 31 HA ARG 31 9.587 -0.711 8.730 193 HB2 ARG 31 HB2 ARG 31 8.034 -2.826 10.129 194 HB3 ARG 31 HB1 ARG 31 9.168 -3.347 8.890 195 HG2 ARG 31 HG2 ARG 31 10.870 -3.107 10.283 196 HG3 ARG 31 HG1 ARG 31 10.435 -1.422 10.583 197 HD2 ARG 31 HD2 ARG 31 10.208 -2.229 12.699 198 HD3 ARG 31 HD1 ARG 31 8.584 -2.568 12.100 199 HE ARG 31 HE ARG 31 9.947 -4.829 11.509 200 HH11 ARG 31 HH11 ARG 31 9.547 -2.978 14.441 201 HH12 ARG 31 HH12 ARG 31 9.698 -4.355 15.480 202 HH21 ARG 31 HH21 ARG 31 10.146 -6.641 12.874 203 HH22 ARG 31 HH22 ARG 31 10.039 -6.435 14.590 204 HA PRO 32 HA PRO 32 6.985 -1.201 4.966 205 HB2 PRO 32 HB2 PRO 32 8.537 0.313 3.356 206 HB3 PRO 32 HB1 PRO 32 7.340 1.018 4.449 207 HG2 PRO 32 HG2 PRO 32 10.301 0.750 4.801 208 HG3 PRO 32 HG1 PRO 32 9.253 2.134 5.163 209 HD2 PRO 32 HD2 PRO 32 10.125 0.393 7.065 210 HD3 PRO 32 HD1 PRO 32 8.577 1.253 7.176 211 H HIS 33 HN HIS 33 7.351 -3.286 4.399 212 HA HIS 33 HA HIS 33 9.609 -3.832 2.685 213 HB2 HIS 33 HB2 HIS 33 10.226 -4.319 5.189 214 HB3 HIS 33 HB1 HIS 33 9.246 -5.762 4.949 215 HD1 HIS 33 HD1 HIS 33 11.674 -4.225 2.475 216 HD2 HIS 33 HD2 HIS 33 11.182 -7.669 4.746 217 HE1 HIS 33 HE1 HIS 33 13.513 -5.779 1.747 218 HE2 HIS 33 HE2 HIS 33 13.140 -7.890 3.071 219 H SER 34 HN SER 34 7.287 -3.744 1.634 220 HA SER 34 HA SER 34 6.619 -6.474 1.037 221 HB2 SER 34 HB2 SER 34 5.064 -5.088 2.920 222 HB3 SER 34 HB1 SER 34 4.127 -5.056 1.427 223 HG SER 34 HG SER 34 4.071 -7.238 1.401 224 H ASP 35 HN ASP 35 4.253 -5.934 -0.376 225 HA ASP 35 HA ASP 35 5.253 -4.203 -2.504 226 HB2 ASP 35 HB2 ASP 35 4.014 -6.885 -2.544 227 HB3 ASP 35 HB1 ASP 35 3.482 -5.776 -3.805 228 H PHE 36 HN PHE 36 2.373 -5.285 -0.782 229 HA PHE 36 HA PHE 36 0.506 -3.668 -2.122 230 HB2 PHE 36 HB2 PHE 36 -0.960 -4.079 -0.213 231 HB3 PHE 36 HB1 PHE 36 -0.129 -5.557 -0.678 232 HD1 PHE 36 HD1 PHE 36 -0.460 -2.966 1.874 233 HD2 PHE 36 HD2 PHE 36 1.547 -6.547 0.755 234 HE1 PHE 36 HE1 PHE 36 0.343 -3.232 4.184 235 HE2 PHE 36 HE2 PHE 36 2.353 -6.821 3.063 236 HZ PHE 36 HZ PHE 36 1.752 -5.162 4.781 237 H CYS 37 HN CYS 37 2.334 -3.100 0.874 238 HA CYS 37 HA CYS 37 1.266 -0.453 1.188 239 HB2 CYS 37 HB2 CYS 37 2.853 -0.270 3.060 240 HB3 CYS 37 HB1 CYS 37 1.912 -1.756 3.149 241 H LEU 38 HN LEU 38 4.039 -1.880 -0.339 242 HA LEU 38 HA LEU 38 5.677 0.414 -0.475 243 HB2 LEU 38 HB2 LEU 38 6.477 -1.881 -0.879 244 HB3 LEU 38 HB1 LEU 38 5.546 -1.937 -2.363 245 HG LEU 38 HG LEU 38 7.378 0.340 -2.246 246 HD11 LEU 38 HD11 LEU 38 8.365 -2.388 -1.689 247 HD12 LEU 38 HD12 LEU 38 9.050 -0.821 -1.261 248 HD13 LEU 38 HD13 LEU 38 9.251 -1.454 -2.895 249 HD21 LEU 38 HD21 LEU 38 7.568 -0.049 -4.486 250 HD22 LEU 38 HD22 LEU 38 6.017 -0.832 -4.187 251 HD23 LEU 38 HD23 LEU 38 7.486 -1.801 -4.302 252 H GLY 39 HN GLY 39 2.759 -0.349 -2.062 253 HA2 GLY 39 HA2 GLY 39 3.324 1.648 -4.160 254 HA3 GLY 39 HA1 GLY 39 2.151 0.352 -4.317 255 H CYS 40 HN CYS 40 1.159 0.786 -1.558 256 HA CYS 40 HA CYS 40 -0.941 2.550 -2.167 257 HB2 CYS 40 HB2 CYS 40 -1.793 2.065 -0.051 258 HB3 CYS 40 HB1 CYS 40 -0.827 0.641 -0.415 259 H ALA 41 HN ALA 41 2.123 3.026 -0.548 260 HA ALA 41 HA ALA 41 1.697 5.451 0.722 261 HB1 ALA 41 HB1 ALA 41 3.756 4.738 1.278 262 HB2 ALA 41 HB2 ALA 41 4.264 5.721 -0.095 263 HB3 ALA 41 HB3 ALA 41 4.034 3.983 -0.291 264 H ALA 42 HN ALA 42 3.576 5.299 -2.289 265 HA ALA 42 HA ALA 42 1.936 7.045 -3.773 266 HB1 ALA 42 HB1 ALA 42 2.927 9.130 -3.555 267 HB2 ALA 42 HB2 ALA 42 4.395 8.468 -2.834 268 HB3 ALA 42 HB3 ALA 42 2.905 8.538 -1.894 269 H ALA 43 HN ALA 43 2.477 6.890 -5.863 270 HA ALA 43 HA ALA 43 4.670 5.248 -6.638 271 HB1 ALA 43 HB1 ALA 43 2.695 6.866 -8.233 272 HB2 ALA 43 HB2 ALA 43 2.681 5.127 -7.934 273 HB3 ALA 43 HB3 ALA 43 3.926 5.834 -8.963 274 HA PRO 44 HA PRO 44 7.653 8.613 -6.724 275 HB2 PRO 44 HB2 PRO 44 9.717 7.138 -7.728 276 HB3 PRO 44 HB1 PRO 44 9.248 7.125 -6.025 277 HG2 PRO 44 HG2 PRO 44 8.576 5.172 -8.191 278 HG3 PRO 44 HG1 PRO 44 9.059 4.861 -6.513 279 HD2 PRO 44 HD2 PRO 44 6.487 4.731 -7.306 280 HD3 PRO 44 HD1 PRO 44 6.945 5.303 -5.689 281 HA PRO 45 HA PRO 45 6.779 9.438 -11.114 282 HB2 PRO 45 HB2 PRO 45 7.351 12.099 -10.976 283 HB3 PRO 45 HB1 PRO 45 5.791 11.415 -10.503 284 HG2 PRO 45 HG2 PRO 45 8.114 12.206 -8.788 285 HG3 PRO 45 HG1 PRO 45 6.381 12.482 -8.524 286 HD2 PRO 45 HD2 PRO 45 7.732 10.505 -7.276 287 HD3 PRO 45 HD1 PRO 45 6.030 10.334 -7.750 288 H ALA 46 HN ALA 46 8.163 11.199 -12.570 289 HA ALA 46 HA ALA 46 10.709 9.927 -12.869 290 HB1 ALA 46 HB1 ALA 46 10.752 10.854 -14.930 291 HB2 ALA 46 HB2 ALA 46 10.172 12.419 -14.359 292 HB3 ALA 46 HB3 ALA 46 9.035 11.096 -14.612 293 HA PRO 47 HA PRO 47 13.324 12.607 -10.547 294 HB2 PRO 47 HB2 PRO 47 15.536 12.736 -12.142 295 HB3 PRO 47 HB1 PRO 47 15.121 11.324 -11.166 296 HG2 PRO 47 HG2 PRO 47 14.649 11.818 -14.079 297 HG3 PRO 47 HG1 PRO 47 15.218 10.345 -13.271 298 HD2 PRO 47 HD2 PRO 47 12.663 10.641 -14.079 299 HD3 PRO 47 HD1 PRO 47 13.090 9.733 -12.614 300 H PHE 48 HN PHE 48 15.167 14.447 -11.331 301 HA PHE 48 HA PHE 48 15.463 16.591 -12.021 302 HB2 PHE 48 HB2 PHE 48 13.732 15.472 -14.158 303 HB3 PHE 48 HB1 PHE 48 13.832 17.226 -14.060 304 HD1 PHE 48 HD1 PHE 48 16.257 14.406 -13.714 305 HD2 PHE 48 HD2 PHE 48 15.302 18.117 -15.564 306 HE1 PHE 48 HE1 PHE 48 18.395 14.345 -14.931 307 HE2 PHE 48 HE2 PHE 48 17.438 18.062 -16.785 308 HZ PHE 48 HZ PHE 48 18.987 16.174 -16.470 309 H ARG 49 HN ARG 49 11.985 16.171 -12.675 310 HA ARG 49 HA ARG 49 10.136 17.137 -11.762 311 HB2 ARG 49 HB2 ARG 49 11.894 18.099 -9.506 312 HB3 ARG 49 HB1 ARG 49 10.150 17.876 -9.485 313 HG2 ARG 49 HG2 ARG 49 10.598 15.417 -9.886 314 HG3 ARG 49 HG1 ARG 49 12.290 15.772 -9.528 315 HD2 ARG 49 HD2 ARG 49 11.499 16.781 -7.359 316 HD3 ARG 49 HD1 ARG 49 9.907 16.112 -7.718 317 HE ARG 49 HE ARG 49 10.686 14.031 -7.156 318 HH11 ARG 49 HH11 ARG 49 13.397 16.193 -7.547 319 HH12 ARG 49 HH12 ARG 49 14.548 15.064 -6.914 320 HH21 ARG 49 HH21 ARG 49 12.198 12.546 -6.324 321 HH22 ARG 49 HH22 ARG 49 13.869 12.994 -6.221 322 H LEU 50 HN LEU 50 12.757 19.355 -10.790 323 HA LEU 50 HA LEU 50 11.483 21.427 -12.451 324 HB2 LEU 50 HB2 LEU 50 12.466 21.564 -9.628 325 HB3 LEU 50 HB1 LEU 50 12.501 23.003 -10.629 326 HG LEU 50 HG LEU 50 9.931 21.534 -10.536 327 HD11 LEU 50 HD11 LEU 50 9.298 22.183 -8.401 328 HD12 LEU 50 HD12 LEU 50 10.624 23.337 -8.250 329 HD13 LEU 50 HD13 LEU 50 10.947 21.606 -8.164 330 HD21 LEU 50 HD21 LEU 50 9.048 23.812 -10.526 331 HD22 LEU 50 HD22 LEU 50 10.201 23.578 -11.839 332 HD23 LEU 50 HD23 LEU 50 10.685 24.450 -10.385 333 H LEU 51 HN LEU 51 14.496 20.833 -10.628 334 HA LEU 51 HA LEU 51 16.166 20.859 -12.886 335 HB2 LEU 51 HB2 LEU 51 15.397 23.456 -11.896 336 HB3 LEU 51 HB1 LEU 51 17.127 23.227 -11.716 337 HG LEU 51 HG LEU 51 15.712 22.735 -14.327 338 HD11 LEU 51 HD11 LEU 51 16.937 25.077 -14.747 339 HD12 LEU 51 HD12 LEU 51 16.498 25.279 -13.051 340 HD13 LEU 51 HD13 LEU 51 15.249 24.945 -14.250 341 HD21 LEU 51 HD21 LEU 51 18.205 23.503 -14.940 342 HD22 LEU 51 HD22 LEU 51 17.756 21.822 -14.648 343 HD23 LEU 51 HD23 LEU 51 18.504 22.770 -13.363 344 H TRP 52 HN TRP 52 18.475 20.883 -12.308 345 HA TRP 52 HA TRP 52 18.870 20.052 -9.507 346 HB2 TRP 52 HB2 TRP 52 20.169 19.066 -12.047 347 HB3 TRP 52 HB1 TRP 52 20.808 18.706 -10.446 348 HD1 TRP 52 HD1 TRP 52 18.694 17.210 -12.974 349 HE1 TRP 52 HE1 TRP 52 17.181 15.377 -11.987 350 HE3 TRP 52 HE3 TRP 52 19.208 18.316 -8.009 351 HZ2 TRP 52 HZ2 TRP 52 16.319 14.515 -9.441 352 HZ3 TRP 52 HZ3 TRP 52 18.007 16.940 -6.363 353 HH2 TRP 52 HH2 TRP 52 16.591 15.078 -7.066 354 HA PRO 53 HA PRO 53 21.943 23.081 -8.665 355 HB2 PRO 53 HB2 PRO 53 23.908 20.870 -8.269 356 HB3 PRO 53 HB1 PRO 53 23.497 22.216 -7.199 357 HG2 PRO 53 HG2 PRO 53 22.597 19.763 -6.697 358 HG3 PRO 53 HG1 PRO 53 21.572 21.183 -6.421 359 HD2 PRO 53 HD2 PRO 53 21.476 19.173 -8.622 360 HD3 PRO 53 HD1 PRO 53 20.150 20.046 -7.829 Start of MODEL 20 1 H1 GLU 1 HT1 GLU 1 -12.733 -14.180 12.993 2 H2 GLU 1 HT2 GLU 1 -14.445 -14.238 12.898 3 H3 GLU 1 HT3 GLU 1 -13.541 -13.463 11.663 4 HA GLU 1 HA GLU 1 -12.449 -15.668 11.302 5 HB2 GLU 1 HB2 GLU 1 -14.795 -16.377 13.059 6 HB3 GLU 1 HB1 GLU 1 -14.056 -17.545 11.972 7 HG2 GLU 1 HG2 GLU 1 -11.910 -17.236 13.119 8 HG3 GLU 1 HG1 GLU 1 -12.680 -16.099 14.225 9 H GLN 2 HN GLN 2 -13.021 -14.434 9.373 10 HA GLN 2 HA GLN 2 -15.705 -14.933 8.320 11 HB2 GLN 2 HB2 GLN 2 -15.030 -13.361 6.517 12 HB3 GLN 2 HB1 GLN 2 -14.947 -12.652 8.123 13 HG2 GLN 2 HG2 GLN 2 -12.419 -13.798 7.535 14 HG3 GLN 2 HG1 GLN 2 -12.921 -12.823 6.154 15 HE21 GLN 2 HE21 GLN 2 -11.724 -11.043 6.343 16 HE22 GLN 2 HE22 GLN 2 -11.673 -10.018 7.733 17 H ALA 3 HN ALA 3 -15.952 -15.705 6.110 18 HA ALA 3 HA ALA 3 -14.123 -17.896 5.575 19 HB1 ALA 3 HB1 ALA 3 -16.853 -17.612 5.342 20 HB2 ALA 3 HB2 ALA 3 -15.887 -18.932 4.684 21 HB3 ALA 3 HB3 ALA 3 -16.295 -17.549 3.670 22 HA PRO 4 HA PRO 4 -14.098 -15.385 1.303 23 HB2 PRO 4 HB2 PRO 4 -14.478 -12.704 2.547 24 HB3 PRO 4 HB1 PRO 4 -15.029 -13.306 0.980 25 HG2 PRO 4 HG2 PRO 4 -16.734 -13.037 3.006 26 HG3 PRO 4 HG1 PRO 4 -16.847 -14.417 1.898 27 HD2 PRO 4 HD2 PRO 4 -15.791 -14.304 4.686 28 HD3 PRO 4 HD1 PRO 4 -16.683 -15.601 3.868 29 H GLY 5 HN GLY 5 -12.517 -13.441 0.677 30 HA2 GLY 5 HA2 GLY 5 -10.427 -13.043 2.664 31 HA3 GLY 5 HA1 GLY 5 -9.981 -14.013 1.269 32 H THR 6 HN THR 6 -11.302 -12.704 -0.762 33 HA THR 6 HA THR 6 -9.679 -10.301 -0.979 34 HB THR 6 HB THR 6 -11.476 -11.437 -3.112 35 HG1 THR 6 HG1 THR 6 -10.263 -13.145 -2.970 36 HG21 THR 6 HG21 THR 6 -9.144 -10.615 -4.279 37 HG22 THR 6 HG22 THR 6 -9.403 -9.401 -3.026 38 HG23 THR 6 HG23 THR 6 -10.654 -9.705 -4.233 39 H ALA 7 HN ALA 7 -12.794 -11.035 0.001 40 HA ALA 7 HA ALA 7 -14.248 -8.890 -1.156 41 HB1 ALA 7 HB1 ALA 7 -15.757 -10.359 -0.366 42 HB2 ALA 7 HB2 ALA 7 -15.621 -9.396 1.105 43 HB3 ALA 7 HB3 ALA 7 -14.708 -10.895 0.946 44 HA PRO 8 HA PRO 8 -13.556 -6.580 3.020 45 HB2 PRO 8 HB2 PRO 8 -11.745 -7.608 4.766 46 HB3 PRO 8 HB1 PRO 8 -13.459 -8.037 4.791 47 HG2 PRO 8 HG2 PRO 8 -11.149 -9.529 3.606 48 HG3 PRO 8 HG1 PRO 8 -12.513 -10.148 4.556 49 HD2 PRO 8 HD2 PRO 8 -12.417 -10.343 1.862 50 HD3 PRO 8 HD1 PRO 8 -13.943 -10.136 2.746 51 H CYS 9 HN CYS 9 -12.283 -6.103 0.718 52 HA CYS 9 HA CYS 9 -10.140 -4.463 1.428 53 HB2 CYS 9 HB2 CYS 9 -8.257 -5.650 0.340 54 HB3 CYS 9 HB1 CYS 9 -8.858 -6.497 1.761 55 H SER 10 HN SER 10 -11.901 -3.429 0.098 56 HA SER 10 HA SER 10 -10.944 -3.168 -2.622 57 HB2 SER 10 HB2 SER 10 -12.813 -5.016 -2.433 58 HB3 SER 10 HB1 SER 10 -13.892 -3.624 -2.354 59 HG SER 10 HG SER 10 -12.976 -4.698 -4.508 60 H ARG 11 HN ARG 11 -10.798 -1.382 -0.521 61 HA ARG 11 HA ARG 11 -12.562 0.755 -1.490 62 HB2 ARG 11 HB2 ARG 11 -12.366 -0.313 1.247 63 HB3 ARG 11 HB1 ARG 11 -12.260 1.438 1.138 64 HG2 ARG 11 HG2 ARG 11 -14.434 0.127 -0.381 65 HG3 ARG 11 HG1 ARG 11 -14.570 0.145 1.377 66 HD2 ARG 11 HD2 ARG 11 -15.046 2.327 1.418 67 HD3 ARG 11 HD1 ARG 11 -13.749 2.714 0.289 68 HE ARG 11 HE ARG 11 -15.757 1.542 -1.205 69 HH11 ARG 11 HH11 ARG 11 -15.390 4.376 0.799 70 HH12 ARG 11 HH12 ARG 11 -16.557 5.303 -0.082 71 HH21 ARG 11 HH21 ARG 11 -17.291 2.760 -2.365 72 HH22 ARG 11 HH22 ARG 11 -17.638 4.386 -1.877 73 H GLY 12 HN GLY 12 -9.805 0.147 0.697 74 HA2 GLY 12 HA2 GLY 12 -8.278 2.179 -0.754 75 HA3 GLY 12 HA1 GLY 12 -8.529 2.429 0.967 76 H SER 13 HN SER 13 -8.117 -0.757 -0.398 77 HA SER 13 HA SER 13 -5.673 -1.064 1.168 78 HB2 SER 13 HB2 SER 13 -6.013 -3.415 1.012 79 HB3 SER 13 HB1 SER 13 -7.608 -2.716 1.289 80 HG SER 13 HG SER 13 -8.211 -3.278 -0.670 81 H SER 14 HN SER 14 -4.467 -3.146 -0.233 82 HA SER 14 HA SER 14 -3.987 -2.306 -2.937 83 HB2 SER 14 HB2 SER 14 -1.931 -1.908 -0.774 84 HB3 SER 14 HB1 SER 14 -1.468 -2.105 -2.463 85 HG SER 14 HG SER 14 -2.919 -0.309 -2.898 86 H TRP 15 HN TRP 15 -3.614 -4.037 -4.144 87 HA TRP 15 HA TRP 15 -3.547 -6.631 -3.120 88 HB2 TRP 15 HB2 TRP 15 -4.287 -6.462 -5.330 89 HB3 TRP 15 HB1 TRP 15 -2.942 -5.433 -5.806 90 HD1 TRP 15 HD1 TRP 15 -0.886 -6.588 -6.881 91 HE1 TRP 15 HE1 TRP 15 -0.259 -9.026 -7.415 92 HE3 TRP 15 HE3 TRP 15 -4.618 -8.971 -4.323 93 HZ2 TRP 15 HZ2 TRP 15 -1.218 -11.612 -6.829 94 HZ3 TRP 15 HZ3 TRP 15 -4.692 -11.428 -4.364 95 HH2 TRP 15 HH2 TRP 15 -3.026 -12.722 -5.591 96 H SER 16 HN SER 16 -1.800 -8.249 -3.430 97 HA SER 16 HA SER 16 0.889 -7.171 -3.315 98 HB2 SER 16 HB2 SER 16 0.378 -9.255 -1.294 99 HB3 SER 16 HB1 SER 16 1.366 -7.798 -1.186 100 HG SER 16 HG SER 16 -1.457 -7.972 -0.962 101 H ALA 17 HN ALA 17 2.240 -8.334 -4.513 102 HA ALA 17 HA ALA 17 1.333 -10.895 -5.561 103 HB1 ALA 17 HB1 ALA 17 3.722 -9.213 -6.309 104 HB2 ALA 17 HB2 ALA 17 2.166 -9.238 -7.138 105 HB3 ALA 17 HB3 ALA 17 3.190 -10.674 -7.141 106 H ASP 18 HN ASP 18 3.563 -9.646 -3.248 107 HA ASP 18 HA ASP 18 5.555 -11.563 -3.191 108 HB2 ASP 18 HB2 ASP 18 4.835 -9.412 -1.614 109 HB3 ASP 18 HB1 ASP 18 4.668 -10.778 -0.516 110 H LEU 19 HN LEU 19 2.249 -11.773 -2.090 111 HA LEU 19 HA LEU 19 2.595 -14.632 -1.687 112 HB2 LEU 19 HB2 LEU 19 0.933 -13.920 0.439 113 HB3 LEU 19 HB1 LEU 19 2.570 -14.537 0.534 114 HG LEU 19 HG LEU 19 3.414 -12.197 0.482 115 HD11 LEU 19 HD11 LEU 19 1.365 -10.616 1.246 116 HD12 LEU 19 HD12 LEU 19 0.547 -11.670 0.094 117 HD13 LEU 19 HD13 LEU 19 1.954 -10.737 -0.411 118 HD21 LEU 19 HD21 LEU 19 3.434 -12.858 2.643 119 HD22 LEU 19 HD22 LEU 19 1.741 -13.354 2.622 120 HD23 LEU 19 HD23 LEU 19 2.158 -11.648 2.787 121 H ASP 20 HN ASP 20 1.173 -12.663 -3.497 122 HA ASP 20 HA ASP 20 -0.876 -12.328 -4.466 123 HB2 ASP 20 HB2 ASP 20 -0.223 -15.142 -4.365 124 HB3 ASP 20 HB1 ASP 20 -1.969 -14.914 -4.389 125 H LYS 21 HN LYS 21 -1.727 -11.068 -2.691 126 HA LYS 21 HA LYS 21 -4.286 -11.863 -1.907 127 HB2 LYS 21 HB2 LYS 21 -3.994 -12.139 0.518 128 HB3 LYS 21 HB1 LYS 21 -3.168 -13.400 -0.385 129 HG2 LYS 21 HG2 LYS 21 -1.129 -12.754 0.315 130 HG3 LYS 21 HG1 LYS 21 -1.542 -11.039 0.291 131 HD2 LYS 21 HD2 LYS 21 -2.919 -11.433 2.348 132 HD3 LYS 21 HD1 LYS 21 -2.254 -13.067 2.404 133 HE2 LYS 21 HE2 LYS 21 0.041 -11.900 2.329 134 HE3 LYS 21 HE1 LYS 21 -0.848 -10.445 2.777 135 HZ1 LYS 21 HZ1 LYS 21 0.091 -11.699 4.681 136 HZ2 LYS 21 HZ2 LYS 21 -0.949 -12.982 4.315 137 HZ3 LYS 21 HZ3 LYS 21 -1.585 -11.483 4.774 138 H CYS 22 HN CYS 22 -5.445 -10.108 -1.355 139 HA CYS 22 HA CYS 22 -4.301 -7.547 -1.549 140 HB2 CYS 22 HB2 CYS 22 -6.517 -6.714 -0.878 141 HB3 CYS 22 HB1 CYS 22 -6.644 -7.972 -2.101 142 H MET 23 HN MET 23 -4.358 -5.845 0.098 143 HA MET 23 HA MET 23 -4.475 -6.544 2.859 144 HB2 MET 23 HB2 MET 23 -2.034 -7.035 1.596 145 HB3 MET 23 HB1 MET 23 -1.799 -5.508 2.435 146 HG2 MET 23 HG2 MET 23 -3.114 -7.615 4.004 147 HG3 MET 23 HG1 MET 23 -1.441 -7.935 3.551 148 HE1 MET 23 HE1 MET 23 -0.498 -6.838 7.009 149 HE2 MET 23 HE2 MET 23 0.307 -7.403 5.545 150 HE3 MET 23 HE3 MET 23 -1.179 -8.182 6.091 151 H ASP 24 HN ASP 24 -5.154 -4.809 3.921 152 HA ASP 24 HA ASP 24 -5.527 -2.322 2.682 153 HB2 ASP 24 HB2 ASP 24 -5.757 -3.326 5.490 154 HB3 ASP 24 HB1 ASP 24 -5.833 -1.592 5.196 155 H CYS 25 HN CYS 25 -4.684 -0.224 3.491 156 HA CYS 25 HA CYS 25 -1.847 -0.189 3.331 157 HB2 CYS 25 HB2 CYS 25 -3.832 1.635 2.843 158 HB3 CYS 25 HB1 CYS 25 -3.140 2.254 4.337 159 H ALA 26 HN ALA 26 -4.138 -0.086 5.959 160 HA ALA 26 HA ALA 26 -2.312 0.844 7.945 161 HB1 ALA 26 HB1 ALA 26 -5.068 -0.225 7.907 162 HB2 ALA 26 HB2 ALA 26 -4.417 1.215 8.691 163 HB3 ALA 26 HB3 ALA 26 -4.176 -0.373 9.421 164 H SER 27 HN SER 27 -0.512 -0.585 7.420 165 HA SER 27 HA SER 27 -0.384 -2.790 9.206 166 HB2 SER 27 HB2 SER 27 0.022 -3.564 6.325 167 HB3 SER 27 HB1 SER 27 -0.185 -4.612 7.728 168 HG SER 27 HG SER 27 -2.362 -3.821 7.843 169 H CYS 28 HN CYS 28 1.046 -1.187 6.404 170 HA CYS 28 HA CYS 28 3.697 -1.679 7.520 171 HB2 CYS 28 HB2 CYS 28 4.585 -1.253 5.294 172 HB3 CYS 28 HB1 CYS 28 3.341 -2.496 5.219 173 H ARG 29 HN ARG 29 2.472 0.201 8.908 174 HA ARG 29 HA ARG 29 3.158 2.805 7.764 175 HB2 ARG 29 HB2 ARG 29 1.896 3.764 9.608 176 HB3 ARG 29 HB1 ARG 29 0.933 2.541 8.791 177 HG2 ARG 29 HG2 ARG 29 1.928 0.981 10.660 178 HG3 ARG 29 HG1 ARG 29 2.125 2.514 11.511 179 HD2 ARG 29 HD2 ARG 29 -0.399 2.793 10.614 180 HD3 ARG 29 HD1 ARG 29 -0.329 1.040 10.789 181 HE ARG 29 HE ARG 29 0.672 2.383 13.097 182 HH11 ARG 29 HH11 ARG 29 -2.263 1.408 11.479 183 HH12 ARG 29 HH12 ARG 29 -3.197 1.355 12.935 184 HH21 ARG 29 HH21 ARG 29 -0.555 2.313 15.014 185 HH22 ARG 29 HH22 ARG 29 -2.229 1.870 14.943 186 H ALA 30 HN ALA 30 5.302 1.095 8.445 187 HA ALA 30 HA ALA 30 6.904 2.838 9.964 188 HB1 ALA 30 HB1 ALA 30 5.342 1.521 11.672 189 HB2 ALA 30 HB2 ALA 30 7.007 1.957 12.055 190 HB3 ALA 30 HB3 ALA 30 6.627 0.325 11.508 191 H ARG 31 HN ARG 31 6.407 -0.531 8.994 192 HA ARG 31 HA ARG 31 9.250 -0.641 8.221 193 HB2 ARG 31 HB2 ARG 31 7.477 -2.928 9.096 194 HB3 ARG 31 HB1 ARG 31 9.153 -3.071 8.587 195 HG2 ARG 31 HG2 ARG 31 9.897 -2.565 10.613 196 HG3 ARG 31 HG1 ARG 31 8.877 -1.128 10.700 197 HD2 ARG 31 HD2 ARG 31 7.661 -2.171 12.241 198 HD3 ARG 31 HD1 ARG 31 7.131 -3.291 10.987 199 HE ARG 31 HE ARG 31 9.016 -3.809 13.095 200 HH11 ARG 31 HH11 ARG 31 7.950 -4.760 9.911 201 HH12 ARG 31 HH12 ARG 31 8.580 -6.367 10.044 202 HH21 ARG 31 HH21 ARG 31 9.846 -5.922 13.271 203 HH22 ARG 31 HH22 ARG 31 9.655 -7.028 11.952 204 HA PRO 32 HA PRO 32 6.855 -0.968 4.303 205 HB2 PRO 32 HB2 PRO 32 8.770 0.198 2.769 206 HB3 PRO 32 HB1 PRO 32 7.575 1.125 3.683 207 HG2 PRO 32 HG2 PRO 32 10.418 0.494 4.378 208 HG3 PRO 32 HG1 PRO 32 9.538 2.024 4.548 209 HD2 PRO 32 HD2 PRO 32 9.959 0.355 6.634 210 HD3 PRO 32 HD1 PRO 32 8.500 1.357 6.496 211 H HIS 33 HN HIS 33 6.952 -3.144 3.949 212 HA HIS 33 HA HIS 33 9.132 -4.110 2.336 213 HB2 HIS 33 HB2 HIS 33 9.382 -4.497 5.063 214 HB3 HIS 33 HB1 HIS 33 8.685 -6.015 4.512 215 HD1 HIS 33 HD1 HIS 33 11.646 -3.767 3.745 216 HD2 HIS 33 HD2 HIS 33 10.490 -7.747 3.445 217 HE1 HIS 33 HE1 HIS 33 13.692 -5.006 2.970 218 HE2 HIS 33 HE2 HIS 33 12.993 -7.425 2.881 219 H SER 34 HN SER 34 6.860 -3.855 1.243 220 HA SER 34 HA SER 34 5.949 -6.480 0.682 221 HB2 SER 34 HB2 SER 34 4.138 -4.662 2.274 222 HB3 SER 34 HB1 SER 34 3.533 -6.013 1.316 223 HG SER 34 HG SER 34 4.973 -6.015 3.692 224 H ASP 35 HN ASP 35 4.782 -6.587 -1.217 225 HA ASP 35 HA ASP 35 5.154 -4.565 -3.090 226 HB2 ASP 35 HB2 ASP 35 4.425 -7.156 -3.248 227 HB3 ASP 35 HB1 ASP 35 2.865 -6.393 -3.541 228 H PHE 36 HN PHE 36 2.277 -5.370 -1.176 229 HA PHE 36 HA PHE 36 0.522 -3.541 -2.366 230 HB2 PHE 36 HB2 PHE 36 -0.852 -3.793 -0.373 231 HB3 PHE 36 HB1 PHE 36 -0.203 -5.355 -0.857 232 HD1 PHE 36 HD1 PHE 36 0.486 -2.514 1.450 233 HD2 PHE 36 HD2 PHE 36 0.829 -6.692 0.714 234 HE1 PHE 36 HE1 PHE 36 1.380 -2.837 3.720 235 HE2 PHE 36 HE2 PHE 36 1.723 -7.022 2.982 236 HZ PHE 36 HZ PHE 36 1.999 -5.093 4.488 237 H CYS 37 HN CYS 37 3.065 -3.089 -0.045 238 HA CYS 37 HA CYS 37 2.178 -0.496 0.822 239 HB2 CYS 37 HB2 CYS 37 3.734 -2.227 2.036 240 HB3 CYS 37 HB1 CYS 37 5.007 -1.436 1.114 241 H LEU 38 HN LEU 38 4.458 -1.758 -1.542 242 HA LEU 38 HA LEU 38 5.782 0.612 -2.196 243 HB2 LEU 38 HB2 LEU 38 6.386 -1.712 -2.931 244 HB3 LEU 38 HB1 LEU 38 5.086 -1.617 -4.104 245 HG LEU 38 HG LEU 38 6.515 0.653 -4.669 246 HD11 LEU 38 HD11 LEU 38 8.878 -0.456 -4.917 247 HD12 LEU 38 HD12 LEU 38 8.344 -1.397 -3.524 248 HD13 LEU 38 HD13 LEU 38 8.415 0.362 -3.425 249 HD21 LEU 38 HD21 LEU 38 7.027 -2.055 -5.886 250 HD22 LEU 38 HD22 LEU 38 7.181 -0.478 -6.661 251 HD23 LEU 38 HD23 LEU 38 5.589 -1.086 -6.209 252 H GLY 39 HN GLY 39 2.618 -0.560 -3.082 253 HA2 GLY 39 HA2 GLY 39 2.293 1.538 -5.092 254 HA3 GLY 39 HA1 GLY 39 1.154 0.245 -4.747 255 H CYS 40 HN CYS 40 0.974 0.603 -1.942 256 HA CYS 40 HA CYS 40 -0.903 2.770 -1.883 257 HB2 CYS 40 HB2 CYS 40 -1.019 0.498 -0.638 258 HB3 CYS 40 HB1 CYS 40 0.026 1.271 0.550 259 H ALA 41 HN ALA 41 2.071 2.059 -0.049 260 HA ALA 41 HA ALA 41 2.200 4.511 1.301 261 HB1 ALA 41 HB1 ALA 41 3.644 2.177 1.330 262 HB2 ALA 41 HB2 ALA 41 4.020 3.632 2.253 263 HB3 ALA 41 HB3 ALA 41 4.804 3.346 0.700 264 H ALA 42 HN ALA 42 4.538 5.725 0.932 265 HA ALA 42 HA ALA 42 5.624 7.309 -0.281 266 HB1 ALA 42 HB1 ALA 42 4.932 5.414 -2.514 267 HB2 ALA 42 HB2 ALA 42 6.461 5.559 -1.649 268 HB3 ALA 42 HB3 ALA 42 5.936 6.847 -2.733 269 H ALA 43 HN ALA 43 3.361 6.570 -2.895 270 HA ALA 43 HA ALA 43 1.881 7.892 -4.016 271 HB1 ALA 43 HB1 ALA 43 1.075 9.147 -1.431 272 HB2 ALA 43 HB2 ALA 43 0.806 7.423 -1.686 273 HB3 ALA 43 HB3 ALA 43 0.074 8.600 -2.776 274 HA PRO 44 HA PRO 44 4.697 11.658 -3.479 275 HB2 PRO 44 HB2 PRO 44 5.968 11.451 -5.872 276 HB3 PRO 44 HB1 PRO 44 6.559 10.678 -4.396 277 HG2 PRO 44 HG2 PRO 44 4.983 9.498 -6.650 278 HG3 PRO 44 HG1 PRO 44 6.376 8.822 -5.786 279 HD2 PRO 44 HD2 PRO 44 3.837 8.064 -5.251 280 HD3 PRO 44 HD1 PRO 44 5.090 8.134 -3.996 281 HA PRO 45 HA PRO 45 1.943 14.218 -5.797 282 HB2 PRO 45 HB2 PRO 45 4.240 15.994 -6.372 283 HB3 PRO 45 HB1 PRO 45 2.730 16.345 -5.527 284 HG2 PRO 45 HG2 PRO 45 5.043 16.119 -4.203 285 HG3 PRO 45 HG1 PRO 45 3.517 15.541 -3.508 286 HD2 PRO 45 HD2 PRO 45 5.733 13.984 -4.779 287 HD3 PRO 45 HD1 PRO 45 4.744 13.587 -3.358 288 H ALA 46 HN ALA 46 5.116 14.577 -7.389 289 HA ALA 46 HA ALA 46 3.876 13.640 -9.892 290 HB1 ALA 46 HB1 ALA 46 5.708 15.343 -10.855 291 HB2 ALA 46 HB2 ALA 46 5.324 16.154 -9.337 292 HB3 ALA 46 HB3 ALA 46 4.045 15.812 -10.501 293 HA PRO 47 HA PRO 47 7.718 11.198 -9.054 294 HB2 PRO 47 HB2 PRO 47 6.661 8.764 -9.503 295 HB3 PRO 47 HB1 PRO 47 6.481 9.589 -7.950 296 HG2 PRO 47 HG2 PRO 47 4.535 9.369 -10.215 297 HG3 PRO 47 HG1 PRO 47 4.246 9.210 -8.472 298 HD2 PRO 47 HD2 PRO 47 3.717 11.486 -9.883 299 HD3 PRO 47 HD1 PRO 47 4.134 11.479 -8.158 300 H PHE 48 HN PHE 48 8.309 9.074 -10.564 301 HA PHE 48 HA PHE 48 7.719 9.709 -13.353 302 HB2 PHE 48 HB2 PHE 48 10.147 10.452 -12.075 303 HB3 PHE 48 HB1 PHE 48 10.516 9.130 -13.176 304 HD1 PHE 48 HD2 PHE 48 8.586 12.321 -13.112 305 HD2 PHE 48 HD1 PHE 48 11.021 9.646 -15.353 306 HE1 PHE 48 HE2 PHE 48 8.573 13.898 -15.000 307 HE2 PHE 48 HE1 PHE 48 11.012 11.219 -17.246 308 HZ PHE 48 HZ PHE 48 9.787 13.348 -17.071 309 H ARG 49 HN ARG 49 6.988 7.865 -14.164 310 HA ARG 49 HA ARG 49 6.788 5.667 -14.710 311 HB2 ARG 49 HB2 ARG 49 9.696 5.924 -14.096 312 HB3 ARG 49 HB1 ARG 49 9.027 4.308 -14.280 313 HG2 ARG 49 HG2 ARG 49 8.010 5.422 -16.478 314 HG3 ARG 49 HG1 ARG 49 9.445 6.431 -16.292 315 HD2 ARG 49 HD2 ARG 49 9.931 3.565 -15.933 316 HD3 ARG 49 HD1 ARG 49 9.375 4.008 -17.547 317 HE ARG 49 HE ARG 49 11.946 4.472 -16.465 318 HH11 ARG 49 HH11 ARG 49 9.526 5.954 -18.497 319 HH12 ARG 49 HH12 ARG 49 10.674 6.890 -19.396 320 HH21 ARG 49 HH21 ARG 49 13.457 5.703 -17.644 321 HH22 ARG 49 HH22 ARG 49 12.905 6.747 -18.911 322 H LEU 50 HN LEU 50 5.311 5.661 -12.833 323 HA LEU 50 HA LEU 50 6.126 4.717 -10.296 324 HB2 LEU 50 HB2 LEU 50 3.500 4.953 -11.712 325 HB3 LEU 50 HB1 LEU 50 3.591 4.073 -10.197 326 HG LEU 50 HG LEU 50 4.620 6.887 -10.413 327 HD11 LEU 50 HD11 LEU 50 1.803 5.938 -10.223 328 HD12 LEU 50 HD12 LEU 50 2.470 7.334 -11.070 329 HD13 LEU 50 HD13 LEU 50 2.291 7.370 -9.316 330 HD21 LEU 50 HD21 LEU 50 4.257 6.910 -8.032 331 HD22 LEU 50 HD22 LEU 50 5.223 5.496 -8.456 332 HD23 LEU 50 HD23 LEU 50 3.506 5.315 -8.095 333 H LEU 51 HN LEU 51 6.314 2.708 -9.463 334 HA LEU 51 HA LEU 51 6.602 0.453 -9.391 335 HB2 LEU 51 HB2 LEU 51 4.398 0.287 -11.434 336 HB3 LEU 51 HB1 LEU 51 4.851 -0.918 -10.243 337 HG LEU 51 HG LEU 51 4.003 1.695 -9.156 338 HD11 LEU 51 HD11 LEU 51 2.485 0.879 -11.202 339 HD12 LEU 51 HD12 LEU 51 1.828 1.668 -9.768 340 HD13 LEU 51 HD13 LEU 51 1.775 -0.090 -9.911 341 HD21 LEU 51 HD21 LEU 51 2.804 -0.858 -8.305 342 HD22 LEU 51 HD22 LEU 51 3.465 0.465 -7.346 343 HD23 LEU 51 HD23 LEU 51 4.547 -0.713 -8.087 344 H TRP 52 HN TRP 52 6.775 -1.588 -10.957 345 HA TRP 52 HA TRP 52 7.482 -1.386 -13.593 346 HB2 TRP 52 HB2 TRP 52 10.093 -1.545 -13.190 347 HB3 TRP 52 HB1 TRP 52 9.292 0.005 -13.409 348 HD1 TRP 52 HD1 TRP 52 11.173 1.278 -12.019 349 HE1 TRP 52 HE1 TRP 52 11.652 1.443 -9.497 350 HE3 TRP 52 HE3 TRP 52 8.294 -2.614 -10.389 351 HZ2 TRP 52 HZ2 TRP 52 10.910 0.099 -7.128 352 HZ3 TRP 52 HZ3 TRP 52 8.236 -3.113 -7.980 353 HH2 TRP 52 HH2 TRP 52 9.517 -1.782 -6.384 354 HA PRO 53 HA PRO 53 7.370 -5.575 -11.420 355 HB2 PRO 53 HB2 PRO 53 5.677 -6.013 -13.830 356 HB3 PRO 53 HB1 PRO 53 5.436 -6.567 -12.170 357 HG2 PRO 53 HG2 PRO 53 4.000 -4.551 -13.149 358 HG3 PRO 53 HG1 PRO 53 4.581 -4.525 -11.473 359 HD2 PRO 53 HD2 PRO 53 5.600 -3.045 -13.857 360 HD3 PRO 53 HD1 PRO 53 5.490 -2.522 -12.164
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