NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type |
649212 | 6pv2 | 30643 | cing | 1-original | 4 | MR format | nomenclature mapping |
Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 H1 ARG 1 HT1 ARG 1 14.074 -1.901 5.929 2 H2 ARG 1 HT2 ARG 1 13.055 -0.577 5.658 3 H3 ARG 1 HT3 ARG 1 14.065 -1.133 4.423 4 HA ARG 1 HA ARG 1 12.878 -3.167 4.249 5 HB2 ARG 1 HB2 ARG 1 10.864 -3.570 5.589 6 HB3 ARG 1 HB1 ARG 1 12.276 -3.399 6.619 7 HG2 ARG 1 HG2 ARG 1 11.618 -1.094 7.128 8 HG3 ARG 1 HG1 ARG 1 10.191 -1.288 6.108 9 HD2 ARG 1 HD2 ARG 1 9.539 -1.604 8.397 10 HD3 ARG 1 HD1 ARG 1 9.463 -3.160 7.571 11 HE ARG 1 HE ARG 1 11.887 -2.521 9.074 12 HH11 ARG 1 HH11 ARG 1 9.342 -5.457 10.083 13 HH12 ARG 1 HH12 ARG 1 8.907 -4.337 8.835 14 HH21 ARG 1 HH21 ARG 1 12.462 -3.981 10.719 15 HH22 ARG 1 HH22 ARG 1 11.368 -5.254 11.163 16 HA PRO 2 HA PRO 2 10.488 -0.677 1.440 17 HB2 PRO 2 HB2 PRO 2 9.432 -2.626 -0.074 18 HB3 PRO 2 HB1 PRO 2 11.161 -2.241 -0.136 19 HG2 PRO 2 HG2 PRO 2 9.760 -4.445 1.334 20 HG3 PRO 2 HG1 PRO 2 11.250 -4.515 0.375 21 HD2 PRO 2 HD2 PRO 2 11.228 -4.350 3.103 22 HD3 PRO 2 HD1 PRO 2 12.542 -3.704 2.099 23 H PHE 3 HN PHE 3 8.279 -0.254 0.863 24 HA PHE 3 HA PHE 3 6.424 -1.109 2.949 25 HB2 PHE 3 HB2 PHE 3 6.203 1.057 0.845 26 HB3 PHE 3 HB1 PHE 3 4.988 0.717 2.069 27 HD1 PHE 3 HD1 PHE 3 8.092 2.369 1.337 28 HD2 PHE 3 HD2 PHE 3 5.556 1.021 4.472 29 HE1 PHE 3 HE1 PHE 3 9.259 3.850 2.913 30 HE2 PHE 3 HE2 PHE 3 6.718 2.500 6.056 31 HZ PHE 3 HZ PHE 3 8.574 3.920 5.278 32 H NLE 4 HN NLE 4 6.072 -3.198 2.238 33 HA NLE 4 HA NLE 4 5.072 -3.577 -0.482 34 HB2 NLE 4 HB1 NLE 4 6.089 -5.549 1.573 35 HB3 NLE 4 HB2 NLE 4 6.972 -4.963 0.172 36 HG2 NLE 4 HG1 NLE 4 5.381 -6.072 -1.308 37 HG3 NLE 4 HG2 NLE 4 4.473 -6.641 0.094 38 HD2 NLE 4 HD1 NLE 4 6.444 -7.896 0.857 39 HD3 NLE 4 HD2 NLE 4 7.335 -7.346 -0.572 40 HE1 NLE 4 HE1 NLE 4 4.809 -8.992 -0.592 41 HE2 NLE 4 HE2 NLE 4 6.438 -9.595 -0.901 42 HE3 NLE 4 HE3 NLE 4 5.697 -8.444 -2.013 43 H CYS 5 HN CYS 5 3.026 -4.062 -0.896 44 HA CYS 5 HA CYS 5 1.104 -4.409 1.199 45 HB2 CYS 5 HB2 CYS 5 0.517 -3.295 -0.931 46 HB3 CYS 5 HB1 CYS 5 0.824 -4.797 -1.794 47 H THR 6 HN THR 6 0.053 -6.338 1.779 48 HA THR 6 HA THR 6 0.809 -8.779 0.380 49 HB THR 6 HB THR 6 0.966 -8.623 3.399 50 HG1 THR 6 HG1 THR 6 2.805 -7.943 1.453 51 HG21 THR 6 HG21 THR 6 1.909 -10.711 1.423 52 HG22 THR 6 HG22 THR 6 0.494 -10.847 2.465 53 HG23 THR 6 HG23 THR 6 2.107 -10.783 3.173 54 H TRP 7 HN TRP 7 -1.494 -7.711 -0.082 55 HA TRP 7 HA TRP 7 -3.519 -8.615 1.791 56 HB2 TRP 7 HB2 TRP 7 -3.694 -6.440 0.524 57 HB3 TRP 7 HB1 TRP 7 -3.891 -7.383 -0.942 58 HD1 TRP 7 HD1 TRP 7 -6.194 -8.807 -1.177 59 HE1 TRP 7 HE1 TRP 7 -8.521 -8.393 -0.155 60 HE3 TRP 7 HE3 TRP 7 -4.861 -5.573 2.533 61 HZ2 TRP 7 HZ2 TRP 7 -9.640 -6.879 1.954 62 HZ3 TRP 7 HZ3 TRP 7 -6.615 -4.679 4.013 63 HH2 TRP 7 HH2 TRP 7 -8.954 -5.319 3.728 64 H ORN 8 HT1 ORN 8 -2.310 -14.061 -2.800 65 HA ORN 8 HA ORN 8 -3.088 -11.837 -2.387 66 HB2 ORN 8 HB1 ORN 8 -1.255 -11.185 -0.696 67 HB3 ORN 8 HB2 ORN 8 -0.431 -12.641 -1.230 68 HG2 ORN 8 HG1 ORN 8 -1.641 -13.144 0.759 69 HG3 ORN 8 HG2 ORN 8 -2.445 -13.948 -0.592 70 HD2 ORN 8 HD1 ORN 8 -4.033 -12.872 0.971 71 HD3 ORN 8 HD2 ORN 8 -4.140 -12.230 -0.664 72 HE1 ORN 8 HE ORN 8 -2.931 -10.852 1.637 73 HT3 ORN 8 HT3 ORN 8 -2.290 -13.153 -4.225 74 H CYS 9 HN CYS 9 -2.989 -9.705 -2.749 75 HA CYS 9 HA CYS 9 -1.389 -8.640 -4.807 76 HB2 CYS 9 HB2 CYS 9 -3.538 -7.674 -4.278 77 HB3 CYS 9 HB1 CYS 9 -3.025 -7.324 -2.636 78 H GLY 10 HN GLY 10 0.715 -8.034 -4.740 79 HA2 GLY 10 HA2 GLY 10 1.837 -7.283 -2.125 80 HA3 GLY 10 HA1 GLY 10 2.586 -8.557 -3.066 81 H LYS 11 HN LYS 11 1.321 -5.353 -3.988 82 HA LYS 11 HA LYS 11 3.630 -4.780 -5.562 83 HB2 LYS 11 HB2 LYS 11 1.369 -3.029 -4.592 84 HB3 LYS 11 HB1 LYS 11 2.664 -2.444 -5.626 85 HG2 LYS 11 HG2 LYS 11 2.012 -4.193 -7.289 86 HG3 LYS 11 HG1 LYS 11 0.610 -4.543 -6.275 87 HD2 LYS 11 HD2 LYS 11 -0.124 -2.211 -6.504 88 HD3 LYS 11 HD1 LYS 11 1.269 -1.880 -7.534 89 HE2 LYS 11 HE2 LYS 11 -0.939 -3.846 -8.127 90 HE3 LYS 11 HE1 LYS 11 -0.765 -2.248 -8.847 91 HZ1 LYS 11 HZ1 LYS 11 1.127 -4.517 -9.139 92 HZ2 LYS 11 HZ2 LYS 11 1.363 -2.973 -9.782 93 HZ3 LYS 11 HZ3 LYS 11 0.078 -3.928 -10.326 94 H ARG 12 HN ARG 12 5.448 -3.677 -5.055 95 HA ARG 12 HA ARG 12 5.817 -2.985 -2.232 96 HB2 ARG 12 HB2 ARG 12 7.882 -3.393 -4.402 97 HB3 ARG 12 HB1 ARG 12 8.225 -3.077 -2.707 98 HG2 ARG 12 HG2 ARG 12 7.088 -5.190 -2.126 99 HG3 ARG 12 HG1 ARG 12 6.878 -5.514 -3.847 100 HD2 ARG 12 HD2 ARG 12 9.314 -5.454 -4.143 101 HD3 ARG 12 HD1 ARG 12 9.512 -5.151 -2.418 102 HE ARG 12 HE ARG 12 8.136 -7.586 -3.300 103 HH11 ARG 12 HH11 ARG 12 10.920 -6.061 -1.812 104 HH12 ARG 12 HH12 ARG 12 11.520 -7.536 -1.128 105 HH21 ARG 12 HH21 ARG 12 10.397 -9.506 -1.476 106 HH22 ARG 12 HH22 ARG 12 8.942 -9.531 -2.420 107 H PHE 13 HN PHE 13 6.201 -0.969 -1.575 108 HA PHE 13 HA PHE 13 6.540 1.120 -3.625 109 HB2 PHE 13 HB2 PHE 13 5.012 1.338 -1.024 110 HB3 PHE 13 HB1 PHE 13 5.172 2.593 -2.247 111 HD1 PHE 13 HD1 PHE 13 4.015 2.385 -4.393 112 HD2 PHE 13 HD2 PHE 13 3.493 -0.466 -1.286 113 HE1 PHE 13 HE1 PHE 13 2.004 1.530 -5.518 114 HE2 PHE 13 HE2 PHE 13 1.477 -1.321 -2.398 115 HZ PHE 13 HZ PHE 13 0.731 -0.321 -4.519 116 H THR 14 HN THR 14 7.827 2.897 -3.058 117 HA THR 14 HA THR 14 9.804 2.354 -0.989 118 HB THR 14 HB THR 14 9.779 4.728 -2.854 119 HG1 THR 14 HG1 THR 14 9.990 3.326 -4.424 120 HG21 THR 14 HG21 THR 14 12.211 4.605 -2.581 121 HG22 THR 14 HG22 THR 14 12.032 3.188 -1.548 122 HG23 THR 14 HG23 THR 14 11.415 4.750 -1.014 123 H ARG 15 HN ARG 15 6.937 4.102 -1.385 124 HA ARG 15 HA ARG 15 7.618 5.866 0.871 125 HB2 ARG 15 HB2 ARG 15 5.904 6.388 -1.548 126 HB3 ARG 15 HB1 ARG 15 5.774 7.362 -0.091 127 HG2 ARG 15 HG2 ARG 15 8.052 8.084 -0.306 128 HG3 ARG 15 HG1 ARG 15 8.312 6.986 -1.662 129 HD2 ARG 15 HD2 ARG 15 7.935 9.376 -2.300 130 HD3 ARG 15 HD1 ARG 15 6.841 8.223 -3.056 131 HE ARG 15 HE ARG 15 5.460 9.054 -0.867 132 HH11 ARG 15 HH11 ARG 15 7.057 10.732 -3.501 133 HH12 ARG 15 HH12 ARG 15 5.943 12.063 -3.494 134 HH21 ARG 15 HH21 ARG 15 3.974 10.778 -0.882 135 HH22 ARG 15 HH22 ARG 15 4.186 12.092 -2.002 136 H SER 16 HN SER 16 6.387 5.815 2.600 137 HA SER 16 HA SER 16 4.595 3.688 3.028 138 HB2 SER 16 HB2 SER 16 4.166 5.082 5.195 139 HB3 SER 16 HB1 SER 16 5.764 4.389 4.920 140 HG SER 16 HG SER 16 6.145 6.478 5.422 141 H ASP 17 HN ASP 17 4.142 7.086 2.293 142 HA ASP 17 HA ASP 17 1.348 7.136 2.806 143 HB2 ASP 17 HB2 ASP 17 1.348 9.310 1.823 144 HB3 ASP 17 HB1 ASP 17 2.847 9.161 2.720 145 H GLU 18 HN GLU 18 3.318 6.322 0.047 146 HA GLU 18 HA GLU 18 1.152 6.224 -1.803 147 HB2 GLU 18 HB2 GLU 18 3.903 4.988 -1.931 148 HB3 GLU 18 HB1 GLU 18 2.742 4.968 -3.253 149 HG2 GLU 18 HG2 GLU 18 2.736 7.487 -3.112 150 HG3 GLU 18 HG1 GLU 18 4.128 7.333 -2.037 151 H LEU 19 HN LEU 19 2.799 3.856 0.252 152 HA LEU 19 HA LEU 19 1.269 1.625 -0.546 153 HB2 LEU 19 HB2 LEU 19 3.231 1.306 0.811 154 HB3 LEU 19 HB1 LEU 19 2.556 2.278 2.105 155 HG LEU 19 HG LEU 19 0.774 0.553 2.407 156 HD11 LEU 19 HD11 LEU 19 0.820 -0.419 0.179 157 HD12 LEU 19 HD12 LEU 19 1.102 -1.653 1.408 158 HD13 LEU 19 HD13 LEU 19 2.452 -1.025 0.464 159 HD21 LEU 19 HD21 LEU 19 2.143 -0.998 3.609 160 HD22 LEU 19 HD22 LEU 19 2.859 0.606 3.766 161 HD23 LEU 19 HD23 LEU 19 3.559 -0.569 2.653 162 H GLN 20 HN GLN 20 0.752 4.077 1.950 163 HA GLN 20 HA GLN 20 -1.646 3.149 3.006 164 HB2 GLN 20 HB2 GLN 20 -0.492 4.959 4.065 165 HB3 GLN 20 HB1 GLN 20 -0.602 5.955 2.621 166 HG2 GLN 20 HG2 GLN 20 -3.030 6.073 2.901 167 HG3 GLN 20 HG1 GLN 20 -2.901 5.101 4.365 168 HE21 GLN 20 HE21 GLN 20 -2.052 6.010 6.214 169 HE22 GLN 20 HE22 GLN 20 -1.852 7.717 6.403 170 H ARG 21 HN ARG 21 -1.153 5.445 0.327 171 HA ARG 21 HA ARG 21 -3.844 5.785 -0.366 172 HB2 ARG 21 HB2 ARG 21 -1.369 5.889 -2.097 173 HB3 ARG 21 HB1 ARG 21 -2.966 6.375 -2.644 174 HG2 ARG 21 HG2 ARG 21 -3.029 8.111 -0.928 175 HG3 ARG 21 HG1 ARG 21 -1.427 7.622 -0.375 176 HD2 ARG 21 HD2 ARG 21 -1.288 9.571 -1.830 177 HD3 ARG 21 HD1 ARG 21 -0.497 8.180 -2.566 178 HE ARG 21 HE ARG 21 -2.913 8.018 -3.663 179 HH11 ARG 21 HH11 ARG 21 -0.829 10.800 -3.214 180 HH12 ARG 21 HH12 ARG 21 -1.413 11.613 -4.632 181 HH21 ARG 21 HH21 ARG 21 -3.671 9.085 -5.515 182 HH22 ARG 21 HH22 ARG 21 -3.028 10.639 -5.943 183 H HIS 22 HN HIS 22 -1.454 3.433 -1.526 184 HA HIS 22 HA HIS 22 -3.073 2.083 -3.342 185 HB2 HIS 22 HB2 HIS 22 -0.726 1.610 -3.301 186 HB3 HIS 22 HB1 HIS 22 -0.786 1.125 -1.610 187 HD1 HIS 22 HD1 HIS 22 -1.384 -0.182 -5.076 188 HD2 HIS 22 HD2 HIS 22 -1.827 -1.409 -1.115 189 HE1 HIS 22 HE1 HIS 22 -1.964 -2.665 -5.135 190 H LYS 23 HN LYS 23 -2.611 1.539 0.127 191 HA LYS 23 HA LYS 23 -4.270 -0.704 0.375 192 HB2 LYS 23 HB2 LYS 23 -3.438 1.404 2.357 193 HB3 LYS 23 HB1 LYS 23 -4.415 0.015 2.806 194 HG2 LYS 23 HG2 LYS 23 -1.690 -0.183 1.552 195 HG3 LYS 23 HG1 LYS 23 -1.989 -0.222 3.288 196 HD2 LYS 23 HD2 LYS 23 -3.516 -2.177 2.875 197 HD3 LYS 23 HD1 LYS 23 -2.929 -2.192 1.214 198 HE2 LYS 23 HE2 LYS 23 -0.649 -2.518 2.016 199 HE3 LYS 23 HE1 LYS 23 -1.226 -2.489 3.681 200 HZ1 LYS 23 HZ1 LYS 23 -0.941 -4.740 2.986 201 HZ2 LYS 23 HZ2 LYS 23 -1.894 -4.503 1.611 202 HZ3 LYS 23 HZ3 LYS 23 -2.598 -4.446 3.148 203 H ARG 24 HN ARG 24 -4.994 2.682 0.139 204 HA ARG 24 HA ARG 24 -7.578 2.696 1.239 205 HB2 ARG 24 HB2 ARG 24 -6.378 4.737 0.703 206 HB3 ARG 24 HB1 ARG 24 -6.397 4.335 -1.006 207 HG2 ARG 24 HG2 ARG 24 -8.808 4.594 -1.064 208 HG3 ARG 24 HG1 ARG 24 -8.826 4.935 0.670 209 HD2 ARG 24 HD2 ARG 24 -7.503 6.926 0.333 210 HD3 ARG 24 HD1 ARG 24 -7.322 6.557 -1.379 211 HE ARG 24 HE ARG 24 -9.979 6.729 -1.144 212 HH11 ARG 24 HH11 ARG 24 -8.377 10.261 -0.101 213 HH12 ARG 24 HH12 ARG 24 -7.426 8.815 0.016 214 HH21 ARG 24 HH21 ARG 24 -10.548 10.150 -0.861 215 HH22 ARG 24 HH22 ARG 24 -11.235 8.616 -1.322 216 H THR 25 HN THR 25 -6.386 1.345 -1.704 217 HA THR 25 HA THR 25 -8.945 1.230 -3.021 218 HB THR 25 HB THR 25 -6.751 -0.614 -3.820 219 HG1 THR 25 HG1 THR 25 -5.423 1.070 -3.588 220 HG21 THR 25 HG21 THR 25 -8.517 1.290 -5.363 221 HG22 THR 25 HG22 THR 25 -8.834 -0.427 -5.116 222 HG23 THR 25 HG23 THR 25 -7.432 0.084 -6.055 223 H HIS 26 HN HIS 26 -7.268 -0.645 -0.673 224 HA HIS 26 HA HIS 26 -8.918 -3.010 -1.147 225 HB2 HIS 26 HB2 HIS 26 -6.729 -2.477 0.872 226 HB3 HIS 26 HB1 HIS 26 -7.647 -3.970 0.794 227 HD1 HIS 26 HD1 HIS 26 -7.429 -5.074 -1.892 228 HD2 HIS 26 HD2 HIS 26 -4.369 -2.736 -0.283 229 HE1 HIS 26 HE1 HIS 26 -5.298 -5.690 -3.154 230 H THR 27 HN THR 27 -8.338 -0.517 1.293 231 HA THR 27 HA THR 27 -11.019 -0.847 2.311 232 HB THR 27 HB THR 27 -9.754 -2.535 3.603 233 HG1 THR 27 HG1 THR 27 -11.076 -1.987 5.144 234 HG21 THR 27 HG21 THR 27 -7.547 -1.503 3.567 235 HG22 THR 27 HG22 THR 27 -8.060 -1.799 5.229 236 HG23 THR 27 HG23 THR 27 -8.138 -0.170 4.558 237 H GLY 28 HN GLY 28 -11.586 0.870 3.844 238 HA2 GLY 28 HA2 GLY 28 -11.094 2.990 4.861 239 HA3 GLY 28 HA1 GLY 28 -9.788 3.197 3.702 240 H GLU 29 HN GLU 29 -11.538 2.195 1.535 241 HA GLU 29 HA GLU 29 -13.605 4.233 1.363 242 HB2 GLU 29 HB2 GLU 29 -11.601 5.259 0.354 243 HB3 GLU 29 HB1 GLU 29 -11.452 3.887 -0.735 244 HG2 GLU 29 HG2 GLU 29 -13.467 4.444 -1.855 245 HG3 GLU 29 HG1 GLU 29 -13.871 5.666 -0.651 246 H LYS 30 HN LYS 30 -15.386 3.473 0.407 247 HA LYS 30 HA LYS 30 -15.164 0.954 -1.095 248 HB2 LYS 30 HB2 LYS 30 -17.428 1.896 0.681 249 HB3 LYS 30 HB1 LYS 30 -17.469 0.444 -0.307 250 HG2 LYS 30 HG2 LYS 30 -15.582 -0.466 0.974 251 HG3 LYS 30 HG1 LYS 30 -15.588 0.982 1.985 252 HD2 LYS 30 HD2 LYS 30 -17.872 0.469 2.699 253 HD3 LYS 30 HD1 LYS 30 -17.868 -0.974 1.686 254 HE2 LYS 30 HE2 LYS 30 -17.420 -1.606 3.965 255 HE3 LYS 30 HE1 LYS 30 -15.966 -1.846 3.000 256 HZ1 LYS 30 HZ1 LYS 30 -16.495 0.471 4.780 257 HZ2 LYS 30 HZ2 LYS 30 -15.100 0.248 3.856 258 HZ3 LYS 30 HZ3 LYS 30 -15.455 -0.817 5.120 259 HN1 NH2 31 HN1 NH2 31 -17.841 3.204 -0.622 260 HN2 NH2 31 HN2 NH2 31 -18.023 3.625 -2.287 Start of MODEL 2 1 H1 ARG 1 HT1 ARG 1 13.224 0.834 4.228 2 H2 ARG 1 HT2 ARG 1 14.114 -0.123 3.160 3 H3 ARG 1 HT3 ARG 1 14.330 -0.297 4.826 4 HA ARG 1 HA ARG 1 13.025 -2.092 3.895 5 HB2 ARG 1 HB2 ARG 1 11.119 -1.936 5.466 6 HB3 ARG 1 HB1 ARG 1 12.642 -1.490 6.220 7 HG2 ARG 1 HG2 ARG 1 12.088 0.816 6.178 8 HG3 ARG 1 HG1 ARG 1 10.695 0.529 5.134 9 HD2 ARG 1 HD2 ARG 1 11.013 -0.447 7.975 10 HD3 ARG 1 HD1 ARG 1 10.019 0.913 7.458 11 HE ARG 1 HE ARG 1 9.469 -1.714 6.300 12 HH11 ARG 1 HH11 ARG 1 6.896 0.238 8.683 13 HH12 ARG 1 HH12 ARG 1 8.522 0.824 8.518 14 HH21 ARG 1 HH21 ARG 1 7.346 -2.483 6.513 15 HH22 ARG 1 HH22 ARG 1 6.230 -1.648 7.545 16 HA PRO 2 HA PRO 2 10.303 -0.740 0.633 17 HB2 PRO 2 HB2 PRO 2 9.525 -3.165 -0.235 18 HB3 PRO 2 HB1 PRO 2 11.144 -2.528 -0.561 19 HG2 PRO 2 HG2 PRO 2 10.264 -4.510 1.495 20 HG3 PRO 2 HG1 PRO 2 11.724 -4.511 0.489 21 HD2 PRO 2 HD2 PRO 2 11.657 -3.688 3.115 22 HD3 PRO 2 HD1 PRO 2 12.857 -3.133 1.932 23 H PHE 3 HN PHE 3 8.242 -0.153 0.684 24 HA PHE 3 HA PHE 3 6.550 -1.134 2.823 25 HB2 PHE 3 HB2 PHE 3 6.130 1.042 0.759 26 HB3 PHE 3 HB1 PHE 3 5.015 0.678 2.067 27 HD1 PHE 3 HD1 PHE 3 8.028 2.368 1.109 28 HD2 PHE 3 HD2 PHE 3 5.749 1.011 4.432 29 HE1 PHE 3 HE1 PHE 3 9.275 3.891 2.580 30 HE2 PHE 3 HE2 PHE 3 6.991 2.530 5.911 31 HZ PHE 3 HZ PHE 3 8.752 3.964 5.002 32 H NLE 4 HN NLE 4 5.880 -3.157 2.277 33 HA NLE 4 HA NLE 4 4.865 -3.595 -0.435 34 HB2 NLE 4 HB1 NLE 4 5.652 -5.598 1.688 35 HB3 NLE 4 HB2 NLE 4 6.669 -5.085 0.350 36 HG2 NLE 4 HG1 NLE 4 5.083 -6.042 -1.234 37 HG3 NLE 4 HG2 NLE 4 4.041 -6.538 0.101 38 HD2 NLE 4 HD1 NLE 4 5.838 -7.978 0.959 39 HD3 NLE 4 HD2 NLE 4 6.863 -7.491 -0.402 40 HE1 NLE 4 HE1 NLE 4 5.226 -8.410 -1.961 41 HE2 NLE 4 HE2 NLE 4 4.202 -8.893 -0.610 42 HE3 NLE 4 HE3 NLE 4 5.783 -9.640 -0.829 43 H CYS 5 HN CYS 5 2.825 -4.096 -0.849 44 HA CYS 5 HA CYS 5 0.821 -3.985 1.178 45 HB2 CYS 5 HB2 CYS 5 0.228 -3.193 -0.994 46 HB3 CYS 5 HB1 CYS 5 0.761 -4.687 -1.753 47 H THR 6 HN THR 6 -0.237 -5.606 2.184 48 HA THR 6 HA THR 6 0.578 -8.356 1.534 49 HB THR 6 HB THR 6 0.004 -8.804 3.995 50 HG1 THR 6 HG1 THR 6 0.075 -7.014 5.348 51 HG21 THR 6 HG21 THR 6 2.288 -8.859 3.141 52 HG22 THR 6 HG22 THR 6 2.247 -8.115 4.740 53 HG23 THR 6 HG23 THR 6 2.404 -7.106 3.301 54 H TRP 7 HN TRP 7 -1.733 -6.706 0.587 55 HA TRP 7 HA TRP 7 -4.017 -7.978 1.841 56 HB2 TRP 7 HB2 TRP 7 -3.805 -5.541 0.833 57 HB3 TRP 7 HB1 TRP 7 -4.235 -6.360 -0.659 58 HD1 TRP 7 HD1 TRP 7 -6.661 -7.773 -0.532 59 HE1 TRP 7 HE1 TRP 7 -8.835 -7.083 0.671 60 HE3 TRP 7 HE3 TRP 7 -4.727 -4.340 2.706 61 HZ2 TRP 7 HZ2 TRP 7 -9.619 -5.312 2.725 62 HZ3 TRP 7 HZ3 TRP 7 -6.250 -3.185 4.258 63 HH2 TRP 7 HH2 TRP 7 -8.646 -3.661 4.264 64 H ORN 8 HT1 ORN 8 -2.086 -13.465 -4.668 65 HA ORN 8 HA ORN 8 -3.942 -11.724 -3.174 66 HB2 ORN 8 HB1 ORN 8 -1.318 -12.991 -2.349 67 HB3 ORN 8 HB2 ORN 8 -2.909 -13.465 -1.772 68 HG2 ORN 8 HG1 ORN 8 -1.676 -10.756 -1.349 69 HG3 ORN 8 HG2 ORN 8 -1.658 -12.071 -0.172 70 HD2 ORN 8 HD1 ORN 8 -4.008 -12.004 0.086 71 HD3 ORN 8 HD2 ORN 8 -4.210 -10.991 -1.341 72 HE1 ORN 8 HE ORN 8 -3.243 -10.123 1.281 73 HT3 ORN 8 HT3 ORN 8 -3.610 -13.913 -4.089 74 H CYS 9 HN CYS 9 -3.278 -9.601 -2.914 75 HA CYS 9 HA CYS 9 -1.504 -8.653 -4.998 76 HB2 CYS 9 HB2 CYS 9 -3.616 -7.517 -4.693 77 HB3 CYS 9 HB1 CYS 9 -3.263 -7.237 -2.992 78 H GLY 10 HN GLY 10 0.506 -7.813 -4.696 79 HA2 GLY 10 HA2 GLY 10 1.434 -7.153 -2.024 80 HA3 GLY 10 HA1 GLY 10 2.195 -8.546 -2.775 81 H LYS 11 HN LYS 11 1.283 -5.251 -3.781 82 HA LYS 11 HA LYS 11 3.684 -5.007 -5.367 83 HB2 LYS 11 HB2 LYS 11 1.501 -3.018 -4.710 84 HB3 LYS 11 HB1 LYS 11 2.816 -2.721 -5.841 85 HG2 LYS 11 HG2 LYS 11 2.031 -4.545 -7.251 86 HG3 LYS 11 HG1 LYS 11 0.726 -4.874 -6.109 87 HD2 LYS 11 HD2 LYS 11 -0.169 -2.631 -6.496 88 HD3 LYS 11 HD1 LYS 11 1.132 -2.308 -7.639 89 HE2 LYS 11 HE2 LYS 11 -0.924 -4.497 -7.928 90 HE3 LYS 11 HE1 LYS 11 -0.991 -2.935 -8.743 91 HZ1 LYS 11 HZ1 LYS 11 -0.073 -4.559 -10.220 92 HZ2 LYS 11 HZ2 LYS 11 1.097 -5.018 -9.086 93 HZ3 LYS 11 HZ3 LYS 11 1.156 -3.478 -9.784 94 H ARG 12 HN ARG 12 5.377 -3.512 -4.994 95 HA ARG 12 HA ARG 12 5.651 -2.783 -2.157 96 HB2 ARG 12 HB2 ARG 12 7.797 -3.389 -4.198 97 HB3 ARG 12 HB1 ARG 12 8.101 -2.878 -2.544 98 HG2 ARG 12 HG2 ARG 12 7.016 -4.886 -1.708 99 HG3 ARG 12 HG1 ARG 12 6.671 -5.396 -3.360 100 HD2 ARG 12 HD2 ARG 12 9.080 -5.489 -3.822 101 HD3 ARG 12 HD1 ARG 12 9.410 -4.992 -2.162 102 HE ARG 12 HE ARG 12 7.899 -7.456 -2.692 103 HH11 ARG 12 HH11 ARG 12 10.763 -5.873 -1.451 104 HH12 ARG 12 HH12 ARG 12 11.299 -7.255 -0.552 105 HH21 ARG 12 HH21 ARG 12 10.063 -9.197 -0.587 106 HH22 ARG 12 HH22 ARG 12 8.602 -9.288 -1.516 107 H PHE 13 HN PHE 13 6.267 -0.769 -1.577 108 HA PHE 13 HA PHE 13 6.613 1.225 -3.714 109 HB2 PHE 13 HB2 PHE 13 5.021 1.564 -1.159 110 HB3 PHE 13 HB1 PHE 13 5.252 2.787 -2.407 111 HD1 PHE 13 HD1 PHE 13 4.052 2.676 -4.492 112 HD2 PHE 13 HD2 PHE 13 3.551 -0.321 -1.515 113 HE1 PHE 13 HE1 PHE 13 2.052 1.852 -5.661 114 HE2 PHE 13 HE2 PHE 13 1.550 -1.148 -2.674 115 HZ PHE 13 HZ PHE 13 0.799 -0.061 -4.753 116 H THR 14 HN THR 14 7.920 3.045 -3.134 117 HA THR 14 HA THR 14 9.796 2.469 -0.970 118 HB THR 14 HB THR 14 10.867 4.644 -2.029 119 HG1 THR 14 HG1 THR 14 9.656 3.614 -4.355 120 HG21 THR 14 HG21 THR 14 10.914 1.933 -3.365 121 HG22 THR 14 HG22 THR 14 11.930 2.449 -2.019 122 HG23 THR 14 HG23 THR 14 12.111 3.205 -3.600 123 H ARG 15 HN ARG 15 6.947 4.002 -1.194 124 HA ARG 15 HA ARG 15 7.659 5.974 0.864 125 HB2 ARG 15 HB2 ARG 15 5.708 6.459 -1.400 126 HB3 ARG 15 HB1 ARG 15 6.135 7.600 -0.135 127 HG2 ARG 15 HG2 ARG 15 8.402 7.733 -0.977 128 HG3 ARG 15 HG1 ARG 15 8.039 6.522 -2.205 129 HD2 ARG 15 HD2 ARG 15 7.982 8.745 -3.169 130 HD3 ARG 15 HD1 ARG 15 6.371 8.030 -3.185 131 HE ARG 15 HE ARG 15 6.928 9.696 -0.894 132 HH11 ARG 15 HH11 ARG 15 5.684 9.605 -4.177 133 HH12 ARG 15 HH12 ARG 15 4.761 11.062 -3.997 134 HH21 ARG 15 HH21 ARG 15 5.723 11.612 -0.669 135 HH22 ARG 15 HH22 ARG 15 4.788 12.204 -2.004 136 H SER 16 HN SER 16 6.333 6.014 2.581 137 HA SER 16 HA SER 16 4.583 3.826 2.974 138 HB2 SER 16 HB2 SER 16 4.081 5.081 5.160 139 HB3 SER 16 HB1 SER 16 5.750 4.585 4.879 140 HG SER 16 HG SER 16 6.336 6.621 4.605 141 H ASP 17 HN ASP 17 4.037 7.250 2.284 142 HA ASP 17 HA ASP 17 1.228 7.218 2.622 143 HB2 ASP 17 HB2 ASP 17 2.500 9.318 2.458 144 HB3 ASP 17 HB1 ASP 17 2.891 8.955 0.784 145 H GLU 18 HN GLU 18 3.333 6.338 -0.002 146 HA GLU 18 HA GLU 18 1.368 6.059 -2.008 147 HB2 GLU 18 HB2 GLU 18 4.109 4.860 -1.659 148 HB3 GLU 18 HB1 GLU 18 3.108 4.543 -3.069 149 HG2 GLU 18 HG2 GLU 18 3.863 7.311 -2.193 150 HG3 GLU 18 HG1 GLU 18 4.832 6.345 -3.312 151 H LEU 19 HN LEU 19 2.871 3.748 0.230 152 HA LEU 19 HA LEU 19 1.372 1.513 -0.619 153 HB2 LEU 19 HB2 LEU 19 3.347 1.156 0.681 154 HB3 LEU 19 HB1 LEU 19 2.723 2.131 1.998 155 HG LEU 19 HG LEU 19 0.944 0.437 2.368 156 HD11 LEU 19 HD11 LEU 19 1.165 -1.760 1.341 157 HD12 LEU 19 HD12 LEU 19 2.503 -1.175 0.354 158 HD13 LEU 19 HD13 LEU 19 0.883 -0.515 0.125 159 HD21 LEU 19 HD21 LEU 19 2.322 -1.103 3.536 160 HD22 LEU 19 HD22 LEU 19 3.124 0.467 3.600 161 HD23 LEU 19 HD23 LEU 19 3.693 -0.773 2.482 162 H GLN 20 HN GLN 20 0.816 3.854 1.996 163 HA GLN 20 HA GLN 20 -1.490 2.611 3.020 164 HB2 GLN 20 HB2 GLN 20 -0.167 4.338 4.207 165 HB3 GLN 20 HB1 GLN 20 -0.773 5.548 3.087 166 HG2 GLN 20 HG2 GLN 20 -2.015 5.701 5.108 167 HG3 GLN 20 HG1 GLN 20 -3.067 5.041 3.862 168 HE21 GLN 20 HE21 GLN 20 -3.337 4.868 6.725 169 HE22 GLN 20 HE22 GLN 20 -3.342 3.187 7.129 170 H ARG 21 HN ARG 21 -1.055 5.109 0.557 171 HA ARG 21 HA ARG 21 -3.785 5.571 0.011 172 HB2 ARG 21 HB2 ARG 21 -1.846 6.954 -0.799 173 HB3 ARG 21 HB1 ARG 21 -1.511 5.689 -1.968 174 HG2 ARG 21 HG2 ARG 21 -3.777 6.023 -2.909 175 HG3 ARG 21 HG1 ARG 21 -3.991 7.382 -1.801 176 HD2 ARG 21 HD2 ARG 21 -2.006 7.110 -4.045 177 HD3 ARG 21 HD1 ARG 21 -3.291 8.304 -3.870 178 HE ARG 21 HE ARG 21 -1.380 8.394 -1.737 179 HH11 ARG 21 HH11 ARG 21 -2.105 9.502 -4.971 180 HH12 ARG 21 HH12 ARG 21 -1.031 10.861 -4.881 181 HH21 ARG 21 HH21 ARG 21 0.038 10.152 -1.606 182 HH22 ARG 21 HH22 ARG 21 0.191 11.229 -2.965 183 H HIS 22 HN HIS 22 -1.424 3.332 -1.380 184 HA HIS 22 HA HIS 22 -3.043 2.095 -3.258 185 HB2 HIS 22 HB2 HIS 22 -0.704 1.616 -3.274 186 HB3 HIS 22 HB1 HIS 22 -0.737 1.054 -1.606 187 HD1 HIS 22 HD1 HIS 22 -1.258 -0.123 -5.113 188 HD2 HIS 22 HD2 HIS 22 -1.875 -1.486 -1.220 189 HE1 HIS 22 HE1 HIS 22 -1.877 -2.591 -5.287 190 H LYS 23 HN LYS 23 -2.617 1.358 0.187 191 HA LYS 23 HA LYS 23 -4.355 -0.843 0.296 192 HB2 LYS 23 HB2 LYS 23 -3.593 1.163 2.413 193 HB3 LYS 23 HB1 LYS 23 -4.543 -0.280 2.738 194 HG2 LYS 23 HG2 LYS 23 -2.680 -1.670 1.947 195 HG3 LYS 23 HG1 LYS 23 -1.723 -0.210 1.684 196 HD2 LYS 23 HD2 LYS 23 -1.857 0.325 4.050 197 HD3 LYS 23 HD1 LYS 23 -2.873 -1.091 4.327 198 HE2 LYS 23 HE2 LYS 23 -1.027 -2.530 3.551 199 HE3 LYS 23 HE1 LYS 23 -0.015 -1.099 3.363 200 HZ1 LYS 23 HZ1 LYS 23 0.391 -2.257 5.459 201 HZ2 LYS 23 HZ2 LYS 23 -1.216 -2.011 5.918 202 HZ3 LYS 23 HZ3 LYS 23 -0.185 -0.688 5.721 203 H ARG 24 HN ARG 24 -4.946 2.609 0.354 204 HA ARG 24 HA ARG 24 -7.656 2.491 1.188 205 HB2 ARG 24 HB2 ARG 24 -6.290 4.566 1.191 206 HB3 ARG 24 HB1 ARG 24 -6.326 4.567 -0.565 207 HG2 ARG 24 HG2 ARG 24 -8.775 4.768 -0.493 208 HG3 ARG 24 HG1 ARG 24 -8.700 4.837 1.268 209 HD2 ARG 24 HD2 ARG 24 -7.339 6.860 1.133 210 HD3 ARG 24 HD1 ARG 24 -7.395 6.786 -0.628 211 HE ARG 24 HE ARG 24 -10.015 6.809 0.455 212 HH11 ARG 24 HH11 ARG 24 -8.229 10.331 -0.275 213 HH12 ARG 24 HH12 ARG 24 -7.272 8.889 -0.166 214 HH21 ARG 24 HH21 ARG 24 -10.515 10.222 0.000 215 HH22 ARG 24 HH22 ARG 24 -11.278 8.696 0.310 216 H THR 25 HN THR 25 -6.121 1.522 -1.670 217 HA THR 25 HA THR 25 -8.457 1.838 -3.352 218 HB THR 25 HB THR 25 -5.935 0.275 -3.940 219 HG1 THR 25 HG1 THR 25 -5.799 2.670 -3.406 220 HG21 THR 25 HG21 THR 25 -8.014 1.505 -5.758 221 HG22 THR 25 HG22 THR 25 -7.820 -0.216 -5.432 222 HG23 THR 25 HG23 THR 25 -6.553 0.669 -6.281 223 H HIS 26 HN HIS 26 -7.141 -0.498 -1.175 224 HA HIS 26 HA HIS 26 -8.834 -2.642 -2.158 225 HB2 HIS 26 HB2 HIS 26 -7.033 -2.422 0.257 226 HB3 HIS 26 HB1 HIS 26 -8.058 -3.817 -0.046 227 HD1 HIS 26 HD1 HIS 26 -7.507 -5.007 -2.541 228 HD2 HIS 26 HD2 HIS 26 -4.571 -2.669 -0.718 229 HE1 HIS 26 HE1 HIS 26 -5.280 -5.692 -3.579 230 H THR 27 HN THR 27 -8.679 -0.356 0.525 231 HA THR 27 HA THR 27 -11.200 -1.261 1.624 232 HB THR 27 HB THR 27 -10.886 0.777 3.123 233 HG1 THR 27 HG1 THR 27 -9.265 2.066 2.699 234 HG21 THR 27 HG21 THR 27 -8.717 -1.323 3.052 235 HG22 THR 27 HG22 THR 27 -10.284 -1.473 3.847 236 HG23 THR 27 HG23 THR 27 -9.104 -0.301 4.434 237 H GLY 28 HN GLY 28 -10.475 0.432 -1.029 238 HA2 GLY 28 HA2 GLY 28 -12.484 2.511 -0.768 239 HA3 GLY 28 HA1 GLY 28 -11.448 2.230 -2.161 240 H GLU 29 HN GLU 29 -14.489 2.465 -1.664 241 HA GLU 29 HA GLU 29 -15.467 -0.111 -2.473 242 HB2 GLU 29 HB2 GLU 29 -17.669 1.010 -2.583 243 HB3 GLU 29 HB1 GLU 29 -16.861 1.269 -1.045 244 HG2 GLU 29 HG2 GLU 29 -16.213 3.501 -1.734 245 HG3 GLU 29 HG1 GLU 29 -16.936 3.240 -3.318 246 H LYS 30 HN LYS 30 -16.225 -0.722 -4.464 247 HA LYS 30 HA LYS 30 -15.690 1.150 -6.671 248 HB2 LYS 30 HB2 LYS 30 -15.332 -1.856 -6.721 249 HB3 LYS 30 HB1 LYS 30 -15.052 -0.762 -8.069 250 HG2 LYS 30 HG2 LYS 30 -13.286 0.351 -6.689 251 HG3 LYS 30 HG1 LYS 30 -13.495 -0.935 -5.500 252 HD2 LYS 30 HD2 LYS 30 -12.696 -1.315 -8.386 253 HD3 LYS 30 HD1 LYS 30 -11.608 -1.382 -7.001 254 HE2 LYS 30 HE2 LYS 30 -13.951 -3.222 -7.485 255 HE3 LYS 30 HE1 LYS 30 -12.261 -3.619 -7.788 256 HZ1 LYS 30 HZ1 LYS 30 -11.817 -3.316 -5.425 257 HZ2 LYS 30 HZ2 LYS 30 -12.998 -4.502 -5.674 258 HZ3 LYS 30 HZ3 LYS 30 -13.445 -2.963 -5.145 259 HN1 NH2 31 HN1 NH2 31 -17.797 1.836 -6.757 260 HN2 NH2 31 HN2 NH2 31 -19.103 0.824 -7.273 Start of MODEL 3 1 H1 ARG 1 HT1 ARG 1 14.371 -0.248 3.060 2 H2 ARG 1 HT2 ARG 1 14.338 -1.588 2.034 3 H3 ARG 1 HT3 ARG 1 15.139 -1.685 3.517 4 HA ARG 1 HA ARG 1 13.034 -2.827 3.639 5 HB2 ARG 1 HB2 ARG 1 12.869 -0.202 5.131 6 HB3 ARG 1 HB1 ARG 1 12.150 -1.734 5.601 7 HG2 ARG 1 HG2 ARG 1 14.326 -2.682 6.020 8 HG3 ARG 1 HG1 ARG 1 15.112 -1.221 5.416 9 HD2 ARG 1 HD2 ARG 1 15.137 -1.148 7.811 10 HD3 ARG 1 HD1 ARG 1 13.992 0.059 7.231 11 HE ARG 1 HE ARG 1 12.973 -2.566 8.032 12 HH11 ARG 1 HH11 ARG 1 12.032 0.876 9.886 13 HH12 ARG 1 HH12 ARG 1 13.263 0.869 8.665 14 HH21 ARG 1 HH21 ARG 1 11.366 -2.561 9.643 15 HH22 ARG 1 HH22 ARG 1 10.957 -1.080 10.448 16 HA PRO 2 HA PRO 2 10.303 -0.581 0.826 17 HB2 PRO 2 HB2 PRO 2 9.120 -2.691 -0.304 18 HB3 PRO 2 HB1 PRO 2 10.791 -2.256 -0.692 19 HG2 PRO 2 HG2 PRO 2 9.759 -4.418 1.084 20 HG3 PRO 2 HG1 PRO 2 11.155 -4.432 -0.005 21 HD2 PRO 2 HD2 PRO 2 11.249 -4.017 2.759 22 HD3 PRO 2 HD1 PRO 2 12.539 -3.609 1.611 23 H PHE 3 HN PHE 3 8.087 -0.221 0.667 24 HA PHE 3 HA PHE 3 6.503 -1.148 2.947 25 HB2 PHE 3 HB2 PHE 3 6.032 1.099 0.971 26 HB3 PHE 3 HB1 PHE 3 4.982 0.711 2.325 27 HD1 PHE 3 HD1 PHE 3 8.046 2.305 1.274 28 HD2 PHE 3 HD2 PHE 3 5.744 1.089 4.638 29 HE1 PHE 3 HE1 PHE 3 9.382 3.783 2.717 30 HE2 PHE 3 HE2 PHE 3 7.077 2.562 6.088 31 HZ PHE 3 HZ PHE 3 8.873 3.924 5.138 32 H NLE 4 HN NLE 4 5.844 -3.161 2.278 33 HA NLE 4 HA NLE 4 4.811 -3.447 -0.439 34 HB2 NLE 4 HB1 NLE 4 5.446 -5.593 1.586 35 HB3 NLE 4 HB2 NLE 4 6.585 -4.995 0.390 36 HG2 NLE 4 HG1 NLE 4 5.073 -5.764 -1.398 37 HG3 NLE 4 HG2 NLE 4 3.994 -6.425 -0.167 38 HD2 NLE 4 HD1 NLE 4 5.768 -7.914 0.610 39 HD3 NLE 4 HD2 NLE 4 6.869 -7.242 -0.604 40 HE1 NLE 4 HE1 NLE 4 5.359 -8.006 -2.377 41 HE2 NLE 4 HE2 NLE 4 4.291 -8.704 -1.158 42 HE3 NLE 4 HE3 NLE 4 5.919 -9.346 -1.376 43 H CYS 5 HN CYS 5 2.778 -3.946 -0.920 44 HA CYS 5 HA CYS 5 0.694 -3.667 0.947 45 HB2 CYS 5 HB2 CYS 5 0.212 -3.180 -1.326 46 HB3 CYS 5 HB1 CYS 5 0.799 -4.751 -1.862 47 H THR 6 HN THR 6 -0.448 -5.119 2.131 48 HA THR 6 HA THR 6 0.585 -7.874 2.144 49 HB THR 6 HB THR 6 -0.305 -7.900 4.520 50 HG1 THR 6 HG1 THR 6 -1.653 -6.117 4.528 51 HG21 THR 6 HG21 THR 6 1.882 -5.925 3.854 52 HG22 THR 6 HG22 THR 6 2.079 -7.669 4.031 53 HG23 THR 6 HG23 THR 6 1.630 -6.688 5.426 54 H TRP 7 HN TRP 7 -1.721 -6.758 0.524 55 HA TRP 7 HA TRP 7 -3.902 -8.328 1.707 56 HB2 TRP 7 HB2 TRP 7 -4.310 -5.917 1.104 57 HB3 TRP 7 HB1 TRP 7 -4.095 -6.373 -0.580 58 HD1 TRP 7 HD1 TRP 7 -5.981 -8.011 -1.643 59 HE1 TRP 7 HE1 TRP 7 -8.457 -8.338 -1.025 60 HE3 TRP 7 HE3 TRP 7 -5.920 -5.931 3.013 61 HZ2 TRP 7 HZ2 TRP 7 -10.159 -7.777 1.156 62 HZ3 TRP 7 HZ3 TRP 7 -8.013 -5.859 4.303 63 HH2 TRP 7 HH2 TRP 7 -10.088 -6.763 3.390 64 H ORN 8 HT1 ORN 8 -2.924 -13.944 -4.438 65 HA ORN 8 HA ORN 8 -3.490 -11.813 -3.498 66 HB2 ORN 8 HB1 ORN 8 -0.764 -12.816 -2.645 67 HB3 ORN 8 HB2 ORN 8 -2.305 -13.470 -2.110 68 HG2 ORN 8 HG1 ORN 8 -1.376 -10.652 -1.608 69 HG3 ORN 8 HG2 ORN 8 -1.249 -11.983 -0.455 70 HD2 ORN 8 HD1 ORN 8 -3.613 -12.190 -0.308 71 HD3 ORN 8 HD2 ORN 8 -3.859 -11.096 -1.665 72 HE1 ORN 8 HE ORN 8 -3.267 -10.368 1.072 73 HT3 ORN 8 HT3 ORN 8 -2.893 -12.737 -5.620 74 H CYS 9 HN CYS 9 -3.196 -9.648 -3.423 75 HA CYS 9 HA CYS 9 -1.410 -8.454 -5.300 76 HB2 CYS 9 HB2 CYS 9 -3.612 -7.489 -4.816 77 HB3 CYS 9 HB1 CYS 9 -3.137 -7.232 -3.142 78 H GLY 10 HN GLY 10 0.546 -7.468 -4.926 79 HA2 GLY 10 HA2 GLY 10 1.493 -7.130 -2.202 80 HA3 GLY 10 HA1 GLY 10 2.304 -8.375 -3.139 81 H LYS 11 HN LYS 11 1.094 -5.197 -4.124 82 HA LYS 11 HA LYS 11 3.477 -4.593 -5.547 83 HB2 LYS 11 HB2 LYS 11 1.212 -2.788 -4.673 84 HB3 LYS 11 HB1 LYS 11 2.497 -2.317 -5.777 85 HG2 LYS 11 HG2 LYS 11 1.753 -4.229 -7.248 86 HG3 LYS 11 HG1 LYS 11 0.331 -4.350 -6.210 87 HD2 LYS 11 HD2 LYS 11 -0.228 -2.023 -6.712 88 HD3 LYS 11 HD1 LYS 11 1.191 -1.904 -7.752 89 HE2 LYS 11 HE2 LYS 11 0.266 -3.719 -9.154 90 HE3 LYS 11 HE1 LYS 11 -1.179 -3.723 -8.147 91 HZ1 LYS 11 HZ1 LYS 11 -1.532 -1.389 -8.771 92 HZ2 LYS 11 HZ2 LYS 11 -1.564 -2.420 -10.109 93 HZ3 LYS 11 HZ3 LYS 11 -0.201 -1.469 -9.809 94 H ARG 12 HN ARG 12 5.280 -3.565 -4.904 95 HA ARG 12 HA ARG 12 5.405 -2.775 -2.082 96 HB2 ARG 12 HB2 ARG 12 7.809 -3.108 -2.209 97 HB3 ARG 12 HB1 ARG 12 6.982 -4.549 -2.785 98 HG2 ARG 12 HG2 ARG 12 7.451 -3.980 -5.062 99 HG3 ARG 12 HG1 ARG 12 8.116 -2.418 -4.581 100 HD2 ARG 12 HD2 ARG 12 9.856 -3.660 -3.278 101 HD3 ARG 12 HD1 ARG 12 9.242 -5.153 -3.992 102 HE ARG 12 HE ARG 12 9.748 -3.507 -6.123 103 HH11 ARG 12 HH11 ARG 12 11.627 -4.841 -3.487 104 HH12 ARG 12 HH12 ARG 12 13.122 -4.790 -4.361 105 HH21 ARG 12 HH21 ARG 12 13.178 -3.989 -6.508 106 HH22 ARG 12 HH22 ARG 12 11.727 -3.412 -7.263 107 H PHE 13 HN PHE 13 6.126 -0.798 -1.461 108 HA PHE 13 HA PHE 13 6.566 1.173 -3.604 109 HB2 PHE 13 HB2 PHE 13 4.981 1.554 -1.052 110 HB3 PHE 13 HB1 PHE 13 5.269 2.785 -2.280 111 HD1 PHE 13 HD1 PHE 13 4.105 2.732 -4.389 112 HD2 PHE 13 HD2 PHE 13 3.445 -0.266 -1.449 113 HE1 PHE 13 HE1 PHE 13 2.095 1.997 -5.598 114 HE2 PHE 13 HE2 PHE 13 1.430 -1.008 -2.647 115 HZ PHE 13 HZ PHE 13 0.754 0.124 -4.725 116 H THR 14 HN THR 14 7.912 2.958 -3.035 117 HA THR 14 HA THR 14 9.850 2.301 -0.960 118 HB THR 14 HB THR 14 11.077 4.311 -1.978 119 HG1 THR 14 HG1 THR 14 10.360 4.846 -4.106 120 HG21 THR 14 HG21 THR 14 11.892 2.998 -3.882 121 HG22 THR 14 HG22 THR 14 10.510 1.915 -3.728 122 HG23 THR 14 HG23 THR 14 11.716 1.991 -2.444 123 H ARG 15 HN ARG 15 7.024 3.909 -1.041 124 HA ARG 15 HA ARG 15 7.820 5.694 1.141 125 HB2 ARG 15 HB2 ARG 15 6.068 6.486 -1.197 126 HB3 ARG 15 HB1 ARG 15 6.317 7.460 0.243 127 HG2 ARG 15 HG2 ARG 15 8.474 6.639 -1.685 128 HG3 ARG 15 HG1 ARG 15 7.663 8.204 -1.670 129 HD2 ARG 15 HD2 ARG 15 8.520 8.655 0.548 130 HD3 ARG 15 HD1 ARG 15 9.248 7.056 0.624 131 HE ARG 15 HE ARG 15 10.673 7.798 -1.268 132 HH11 ARG 15 HH11 ARG 15 9.219 10.172 0.853 133 HH12 ARG 15 HH12 ARG 15 10.450 11.358 0.570 134 HH21 ARG 15 HH21 ARG 15 12.290 9.356 -1.641 135 HH22 ARG 15 HH22 ARG 15 12.194 10.895 -0.851 136 H SER 16 HN SER 16 6.432 5.711 2.804 137 HA SER 16 HA SER 16 4.537 3.640 3.021 138 HB2 SER 16 HB2 SER 16 5.766 4.564 4.961 139 HB3 SER 16 HB1 SER 16 4.863 6.068 4.805 140 HG SER 16 HG SER 16 4.133 4.256 6.326 141 H ASP 17 HN ASP 17 4.224 7.078 2.344 142 HA ASP 17 HA ASP 17 1.416 7.218 2.595 143 HB2 ASP 17 HB2 ASP 17 1.681 9.303 1.181 144 HB3 ASP 17 HB1 ASP 17 2.606 9.265 2.673 145 H GLU 18 HN GLU 18 3.531 6.389 -0.084 146 HA GLU 18 HA GLU 18 1.557 6.210 -2.088 147 HB2 GLU 18 HB2 GLU 18 4.154 4.706 -1.735 148 HB3 GLU 18 HB1 GLU 18 3.153 4.603 -3.174 149 HG2 GLU 18 HG2 GLU 18 4.397 7.128 -2.119 150 HG3 GLU 18 HG1 GLU 18 5.068 6.125 -3.407 151 H LEU 19 HN LEU 19 2.884 3.816 0.168 152 HA LEU 19 HA LEU 19 1.283 1.664 -0.692 153 HB2 LEU 19 HB2 LEU 19 3.245 1.221 0.611 154 HB3 LEU 19 HB1 LEU 19 2.647 2.197 1.938 155 HG LEU 19 HG LEU 19 0.838 0.567 2.327 156 HD11 LEU 19 HD11 LEU 19 2.218 -1.069 0.200 157 HD12 LEU 19 HD12 LEU 19 0.645 -0.288 0.041 158 HD13 LEU 19 HD13 LEU 19 0.866 -1.589 1.207 159 HD21 LEU 19 HD21 LEU 19 3.034 0.407 3.489 160 HD22 LEU 19 HD22 LEU 19 3.539 -0.770 2.273 161 HD23 LEU 19 HD23 LEU 19 2.183 -1.131 3.340 162 H GLN 20 HN GLN 20 0.775 4.137 1.779 163 HA GLN 20 HA GLN 20 -1.559 3.034 2.895 164 HB2 GLN 20 HB2 GLN 20 -0.640 5.904 2.713 165 HB3 GLN 20 HB1 GLN 20 -2.023 5.376 3.659 166 HG2 GLN 20 HG2 GLN 20 -0.598 4.006 5.045 167 HG3 GLN 20 HG1 GLN 20 0.801 4.414 4.056 168 HE21 GLN 20 HE21 GLN 20 1.948 5.321 5.713 169 HE22 GLN 20 HE22 GLN 20 1.505 6.815 6.462 170 H ARG 21 HN ARG 21 -1.093 5.378 0.271 171 HA ARG 21 HA ARG 21 -3.802 5.788 -0.334 172 HB2 ARG 21 HB2 ARG 21 -1.858 7.090 -1.258 173 HB3 ARG 21 HB1 ARG 21 -1.531 5.733 -2.321 174 HG2 ARG 21 HG2 ARG 21 -3.774 5.992 -3.306 175 HG3 ARG 21 HG1 ARG 21 -4.028 7.411 -2.287 176 HD2 ARG 21 HD2 ARG 21 -3.332 8.139 -4.472 177 HD3 ARG 21 HD1 ARG 21 -2.034 8.456 -3.325 178 HE ARG 21 HE ARG 21 -2.065 6.236 -5.269 179 HH11 ARG 21 HH11 ARG 21 -0.338 8.495 -3.227 180 HH12 ARG 21 HH12 ARG 21 1.228 8.050 -3.835 181 HH21 ARG 21 HH21 ARG 21 -0.002 5.640 -6.063 182 HH22 ARG 21 HH22 ARG 21 1.422 6.426 -5.438 183 H HIS 22 HN HIS 22 -1.469 3.447 -1.633 184 HA HIS 22 HA HIS 22 -3.198 2.108 -3.369 185 HB2 HIS 22 HB2 HIS 22 -0.836 1.700 -3.537 186 HB3 HIS 22 HB1 HIS 22 -0.754 1.144 -1.866 187 HD1 HIS 22 HD1 HIS 22 -1.651 -0.008 -5.319 188 HD2 HIS 22 HD2 HIS 22 -1.744 -1.443 -1.400 189 HE1 HIS 22 HE1 HIS 22 -2.266 -2.475 -5.456 190 H LYS 23 HN LYS 23 -2.426 1.520 0.016 191 HA LYS 23 HA LYS 23 -3.794 -0.845 0.444 192 HB2 LYS 23 HB2 LYS 23 -2.243 0.212 2.038 193 HB3 LYS 23 HB1 LYS 23 -3.414 1.486 2.334 194 HG2 LYS 23 HG2 LYS 23 -3.443 -0.074 4.150 195 HG3 LYS 23 HG1 LYS 23 -4.959 -0.191 3.256 196 HD2 LYS 23 HD2 LYS 23 -4.415 -2.253 2.353 197 HD3 LYS 23 HD1 LYS 23 -2.684 -2.022 2.611 198 HE2 LYS 23 HE2 LYS 23 -3.746 -3.672 4.150 199 HE3 LYS 23 HE1 LYS 23 -2.915 -2.347 4.962 200 HZ1 LYS 23 HZ1 LYS 23 -5.852 -2.501 4.510 201 HZ2 LYS 23 HZ2 LYS 23 -5.033 -1.280 5.346 202 HZ3 LYS 23 HZ3 LYS 23 -5.065 -2.853 5.968 203 H ARG 24 HN ARG 24 -4.975 2.433 0.218 204 HA ARG 24 HA ARG 24 -7.537 1.874 1.347 205 HB2 ARG 24 HB2 ARG 24 -6.462 4.211 -0.220 206 HB3 ARG 24 HB1 ARG 24 -8.111 4.147 0.390 207 HG2 ARG 24 HG2 ARG 24 -7.299 3.973 2.664 208 HG3 ARG 24 HG1 ARG 24 -5.633 3.937 2.087 209 HD2 ARG 24 HD2 ARG 24 -5.856 6.187 1.211 210 HD3 ARG 24 HD1 ARG 24 -7.554 6.224 1.682 211 HE ARG 24 HE ARG 24 -6.299 5.710 4.015 212 HH11 ARG 24 HH11 ARG 24 -5.263 9.355 2.690 213 HH12 ARG 24 HH12 ARG 24 -5.819 8.158 1.565 214 HH21 ARG 24 HH21 ARG 24 -5.132 8.865 4.924 215 HH22 ARG 24 HH22 ARG 24 -5.592 7.295 5.506 216 H THR 25 HN THR 25 -6.258 0.874 -1.545 217 HA THR 25 HA THR 25 -8.701 1.030 -3.077 218 HB THR 25 HB THR 25 -7.652 -0.472 -4.676 219 HG1 THR 25 HG1 THR 25 -5.307 -0.604 -3.099 220 HG21 THR 25 HG21 THR 25 -7.014 1.862 -4.841 221 HG22 THR 25 HG22 THR 25 -5.645 0.831 -5.258 222 HG23 THR 25 HG23 THR 25 -5.712 1.611 -3.678 223 H HIS 26 HN HIS 26 -7.149 -1.159 -0.860 224 HA HIS 26 HA HIS 26 -9.200 -3.199 -1.268 225 HB2 HIS 26 HB2 HIS 26 -6.908 -3.270 0.699 226 HB3 HIS 26 HB1 HIS 26 -7.886 -4.622 0.155 227 HD1 HIS 26 HD1 HIS 26 -7.529 -5.108 -2.622 228 HD2 HIS 26 HD2 HIS 26 -4.541 -3.132 -0.477 229 HE1 HIS 26 HE1 HIS 26 -5.350 -5.459 -3.906 230 H THR 27 HN THR 27 -7.819 -1.188 1.288 231 HA THR 27 HA THR 27 -10.025 -1.899 3.062 232 HB THR 27 HB THR 27 -7.541 -0.313 3.728 233 HG1 THR 27 HG1 THR 27 -8.028 -3.094 3.588 234 HG21 THR 27 HG21 THR 27 -8.047 -0.952 6.023 235 HG22 THR 27 HG22 THR 27 -9.453 -1.863 5.478 236 HG23 THR 27 HG23 THR 27 -9.424 -0.108 5.313 237 H GLY 28 HN GLY 28 -11.598 -0.636 1.996 238 HA2 GLY 28 HA2 GLY 28 -11.511 2.167 2.859 239 HA3 GLY 28 HA1 GLY 28 -11.945 1.806 1.192 240 H GLU 29 HN GLU 29 -13.845 0.540 0.805 241 HA GLU 29 HA GLU 29 -15.741 0.521 3.056 242 HB2 GLU 29 HB2 GLU 29 -16.307 2.193 1.283 243 HB3 GLU 29 HB1 GLU 29 -16.404 0.875 0.123 244 HG2 GLU 29 HG2 GLU 29 -18.216 -0.131 1.432 245 HG3 GLU 29 HG1 GLU 29 -18.144 1.228 2.552 246 H LYS 30 HN LYS 30 -14.787 -1.007 0.013 247 HA LYS 30 HA LYS 30 -16.306 -3.400 0.660 248 HB2 LYS 30 HB2 LYS 30 -14.516 -2.898 -1.727 249 HB3 LYS 30 HB1 LYS 30 -15.726 -4.161 -1.560 250 HG2 LYS 30 HG2 LYS 30 -16.257 -1.201 -1.737 251 HG3 LYS 30 HG1 LYS 30 -16.520 -2.392 -3.011 252 HD2 LYS 30 HD2 LYS 30 -18.186 -3.517 -1.626 253 HD3 LYS 30 HD1 LYS 30 -17.906 -2.351 -0.331 254 HE2 LYS 30 HE2 LYS 30 -19.908 -1.789 -1.607 255 HE3 LYS 30 HE1 LYS 30 -18.672 -0.544 -1.774 256 HZ1 LYS 30 HZ1 LYS 30 -18.089 -1.425 -3.923 257 HZ2 LYS 30 HZ2 LYS 30 -19.747 -1.096 -3.885 258 HZ3 LYS 30 HZ3 LYS 30 -19.200 -2.689 -3.758 259 HN1 NH2 31 HN1 NH2 31 -13.042 -3.033 -0.652 260 HN2 NH2 31 HN2 NH2 31 -12.275 -4.112 0.456 Start of MODEL 4 1 H1 ARG 1 HT1 ARG 1 14.187 0.183 2.884 2 H2 ARG 1 HT2 ARG 1 14.677 -0.658 4.267 3 H3 ARG 1 HT3 ARG 1 13.284 0.298 4.309 4 HA ARG 1 HA ARG 1 13.636 -2.099 2.619 5 HB2 ARG 1 HB2 ARG 1 12.143 -3.248 4.155 6 HB3 ARG 1 HB1 ARG 1 13.542 -2.653 5.032 7 HG2 ARG 1 HG2 ARG 1 12.219 -0.775 5.865 8 HG3 ARG 1 HG1 ARG 1 10.813 -1.379 4.986 9 HD2 ARG 1 HD2 ARG 1 10.959 -3.483 6.293 10 HD3 ARG 1 HD1 ARG 1 12.289 -2.779 7.214 11 HE ARG 1 HE ARG 1 10.151 -1.012 7.380 12 HH11 ARG 1 HH11 ARG 1 9.865 -4.249 9.741 13 HH12 ARG 1 HH12 ARG 1 10.923 -4.274 8.368 14 HH21 ARG 1 HH21 ARG 1 8.768 -0.958 9.199 15 HH22 ARG 1 HH22 ARG 1 8.635 -2.356 10.216 16 HA PRO 2 HA PRO 2 10.253 -0.357 0.412 17 HB2 PRO 2 HB2 PRO 2 9.272 -2.555 -0.816 18 HB3 PRO 2 HB1 PRO 2 10.813 -1.816 -1.275 19 HG2 PRO 2 HG2 PRO 2 10.292 -4.215 0.435 20 HG3 PRO 2 HG1 PRO 2 11.531 -3.976 -0.812 21 HD2 PRO 2 HD2 PRO 2 12.033 -3.749 1.859 22 HD3 PRO 2 HD1 PRO 2 12.932 -2.851 0.621 23 H PHE 3 HN PHE 3 8.125 0.023 0.610 24 HA PHE 3 HA PHE 3 6.716 -1.246 2.808 25 HB2 PHE 3 HB2 PHE 3 5.979 1.076 1.009 26 HB3 PHE 3 HB1 PHE 3 5.001 0.508 2.351 27 HD1 PHE 3 HD1 PHE 3 8.088 2.238 1.407 28 HD2 PHE 3 HD2 PHE 3 5.607 0.954 4.615 29 HE1 PHE 3 HE1 PHE 3 9.322 3.710 2.946 30 HE2 PHE 3 HE2 PHE 3 6.833 2.422 6.158 31 HZ PHE 3 HZ PHE 3 8.697 3.802 5.325 32 H NLE 4 HN NLE 4 6.023 -3.231 2.175 33 HA NLE 4 HA NLE 4 4.853 -3.505 -0.494 34 HB2 NLE 4 HB1 NLE 4 5.614 -5.673 1.466 35 HB3 NLE 4 HB2 NLE 4 6.685 -5.053 0.218 36 HG2 NLE 4 HG1 NLE 4 5.189 -5.844 -1.510 37 HG3 NLE 4 HG2 NLE 4 4.025 -6.371 -0.293 38 HD2 NLE 4 HD1 NLE 4 6.836 -7.444 -0.469 39 HD3 NLE 4 HD2 NLE 4 5.441 -8.207 -1.246 40 HE1 NLE 4 HE1 NLE 4 5.909 -9.234 0.915 41 HE2 NLE 4 HE2 NLE 4 4.347 -8.418 0.927 42 HE3 NLE 4 HE3 NLE 4 5.740 -7.667 1.705 43 H CYS 5 HN CYS 5 2.785 -3.985 -0.842 44 HA CYS 5 HA CYS 5 0.858 -3.901 1.244 45 HB2 CYS 5 HB2 CYS 5 0.235 -3.171 -0.964 46 HB3 CYS 5 HB1 CYS 5 0.683 -4.723 -1.658 47 H THR 6 HN THR 6 -0.323 -5.568 2.176 48 HA THR 6 HA THR 6 0.548 -8.303 1.565 49 HB THR 6 HB THR 6 0.334 -8.723 4.094 50 HG1 THR 6 HG1 THR 6 0.933 -6.730 5.278 51 HG21 THR 6 HG21 THR 6 2.661 -8.042 4.491 52 HG22 THR 6 HG22 THR 6 2.609 -7.040 3.042 53 HG23 THR 6 HG23 THR 6 2.467 -8.792 2.906 54 H TRP 7 HN TRP 7 -1.683 -7.452 0.436 55 HA TRP 7 HA TRP 7 -3.923 -8.195 2.169 56 HB2 TRP 7 HB2 TRP 7 -3.969 -6.096 0.729 57 HB3 TRP 7 HB1 TRP 7 -4.068 -7.165 -0.661 58 HD1 TRP 7 HD1 TRP 7 -6.367 -8.452 -1.060 59 HE1 TRP 7 HE1 TRP 7 -8.747 -8.051 -0.162 60 HE3 TRP 7 HE3 TRP 7 -5.238 -5.312 2.799 61 HZ2 TRP 7 HZ2 TRP 7 -9.978 -6.585 1.921 62 HZ3 TRP 7 HZ3 TRP 7 -7.070 -4.449 4.198 63 HH2 TRP 7 HH2 TRP 7 -9.390 -5.071 3.766 64 H ORN 8 HT1 ORN 8 -0.933 -13.448 -2.618 65 HA ORN 8 HA ORN 8 -3.159 -11.710 -1.770 66 HB2 ORN 8 HB1 ORN 8 -1.358 -10.856 -0.161 67 HB3 ORN 8 HB2 ORN 8 -0.495 -12.343 -0.521 68 HG2 ORN 8 HG1 ORN 8 -1.731 -12.601 1.520 69 HG3 ORN 8 HG2 ORN 8 -2.439 -13.629 0.273 70 HD2 ORN 8 HD1 ORN 8 -4.182 -12.512 1.554 71 HD3 ORN 8 HD2 ORN 8 -4.187 -11.959 -0.117 72 HE1 ORN 8 HE ORN 8 -3.241 -10.416 2.198 73 HT3 ORN 8 HT3 ORN 8 -2.354 -13.977 -1.872 74 H CYS 9 HN CYS 9 -3.077 -9.663 -2.413 75 HA CYS 9 HA CYS 9 -1.327 -8.789 -4.454 76 HB2 CYS 9 HB2 CYS 9 -3.512 -7.807 -4.263 77 HB3 CYS 9 HB1 CYS 9 -3.210 -7.330 -2.599 78 H GLY 10 HN GLY 10 0.681 -7.918 -4.310 79 HA2 GLY 10 HA2 GLY 10 1.562 -6.834 -1.744 80 HA3 GLY 10 HA1 GLY 10 2.415 -8.236 -2.363 81 H LYS 11 HN LYS 11 1.230 -5.195 -3.793 82 HA LYS 11 HA LYS 11 3.574 -4.852 -5.370 83 HB2 LYS 11 HB2 LYS 11 1.390 -2.909 -4.593 84 HB3 LYS 11 HB1 LYS 11 2.678 -2.533 -5.732 85 HG2 LYS 11 HG2 LYS 11 1.913 -4.393 -7.158 86 HG3 LYS 11 HG1 LYS 11 0.577 -4.667 -6.038 87 HD2 LYS 11 HD2 LYS 11 -0.250 -2.414 -6.462 88 HD3 LYS 11 HD1 LYS 11 1.094 -2.115 -7.565 89 HE2 LYS 11 HE2 LYS 11 0.301 -3.980 -8.978 90 HE3 LYS 11 HE1 LYS 11 -1.077 -4.182 -7.897 91 HZ1 LYS 11 HZ1 LYS 11 -0.464 -1.740 -9.467 92 HZ2 LYS 11 HZ2 LYS 11 -1.795 -1.947 -8.445 93 HZ3 LYS 11 HZ3 LYS 11 -1.652 -2.880 -9.846 94 H ARG 12 HN ARG 12 5.359 -3.557 -5.014 95 HA ARG 12 HA ARG 12 5.769 -2.845 -2.197 96 HB2 ARG 12 HB2 ARG 12 7.784 -3.355 -4.397 97 HB3 ARG 12 HB1 ARG 12 8.193 -2.916 -2.744 98 HG2 ARG 12 HG2 ARG 12 7.136 -4.973 -1.940 99 HG3 ARG 12 HG1 ARG 12 6.740 -5.413 -3.601 100 HD2 ARG 12 HD2 ARG 12 9.138 -5.431 -4.148 101 HD3 ARG 12 HD1 ARG 12 9.512 -5.033 -2.473 102 HE ARG 12 HE ARG 12 7.918 -7.405 -2.736 103 HH11 ARG 12 HH11 ARG 12 11.183 -6.151 -2.833 104 HH12 ARG 12 HH12 ARG 12 11.917 -7.669 -2.426 105 HH21 ARG 12 HH21 ARG 12 10.599 -9.519 -2.049 106 HH22 ARG 12 HH22 ARG 12 8.875 -9.407 -2.196 107 H PHE 13 HN PHE 13 6.252 -0.830 -1.571 108 HA PHE 13 HA PHE 13 6.401 1.241 -3.662 109 HB2 PHE 13 HB2 PHE 13 5.007 1.413 -0.984 110 HB3 PHE 13 HB1 PHE 13 5.091 2.692 -2.193 111 HD1 PHE 13 HD1 PHE 13 3.877 2.483 -4.299 112 HD2 PHE 13 HD2 PHE 13 3.506 -0.414 -1.212 113 HE1 PHE 13 HE1 PHE 13 1.853 1.599 -5.374 114 HE2 PHE 13 HE2 PHE 13 1.478 -1.300 -2.277 115 HZ PHE 13 HZ PHE 13 0.649 -0.292 -4.365 116 H THR 14 HN THR 14 7.641 3.072 -3.189 117 HA THR 14 HA THR 14 9.920 2.525 -1.524 118 HB THR 14 HB THR 14 9.363 5.124 -2.951 119 HG1 THR 14 HG1 THR 14 10.449 4.084 -4.767 120 HG21 THR 14 HG21 THR 14 11.917 3.620 -2.356 121 HG22 THR 14 HG22 THR 14 11.328 5.034 -1.485 122 HG23 THR 14 HG23 THR 14 11.802 5.176 -3.177 123 H ARG 15 HN ARG 15 6.986 4.357 -1.290 124 HA ARG 15 HA ARG 15 7.922 5.518 1.249 125 HB2 ARG 15 HB2 ARG 15 6.284 6.878 -0.898 126 HB3 ARG 15 HB1 ARG 15 6.577 7.549 0.701 127 HG2 ARG 15 HG2 ARG 15 8.924 7.715 0.274 128 HG3 ARG 15 HG1 ARG 15 8.756 6.837 -1.247 129 HD2 ARG 15 HD2 ARG 15 7.495 9.512 -0.648 130 HD3 ARG 15 HD1 ARG 15 8.990 9.279 -1.554 131 HE ARG 15 HE ARG 15 7.043 7.720 -2.779 132 HH11 ARG 15 HH11 ARG 15 7.666 11.109 -2.184 133 HH12 ARG 15 HH12 ARG 15 6.827 11.646 -3.601 134 HH21 ARG 15 HH21 ARG 15 5.929 8.413 -4.644 135 HH22 ARG 15 HH22 ARG 15 5.842 10.114 -5.005 136 H SER 16 HN SER 16 6.436 5.725 2.875 137 HA SER 16 HA SER 16 4.566 3.636 3.056 138 HB2 SER 16 HB2 SER 16 3.959 4.860 5.241 139 HB3 SER 16 HB1 SER 16 5.619 4.296 5.056 140 HG SER 16 HG SER 16 4.827 6.743 5.557 141 H ASP 17 HN ASP 17 4.181 7.075 2.400 142 HA ASP 17 HA ASP 17 1.384 7.194 2.662 143 HB2 ASP 17 HB2 ASP 17 3.318 8.852 1.053 144 HB3 ASP 17 HB1 ASP 17 1.594 9.185 1.085 145 H GLU 18 HN GLU 18 3.458 6.166 0.061 146 HA GLU 18 HA GLU 18 1.438 6.073 -1.937 147 HB2 GLU 18 HB2 GLU 18 4.057 4.575 -1.781 148 HB3 GLU 18 HB1 GLU 18 3.064 4.758 -3.220 149 HG2 GLU 18 HG2 GLU 18 3.409 7.196 -3.099 150 HG3 GLU 18 HG1 GLU 18 4.480 6.943 -1.720 151 H LEU 19 HN LEU 19 2.837 3.731 0.314 152 HA LEU 19 HA LEU 19 1.298 1.518 -0.528 153 HB2 LEU 19 HB2 LEU 19 3.202 1.138 0.865 154 HB3 LEU 19 HB1 LEU 19 2.565 2.173 2.126 155 HG LEU 19 HG LEU 19 0.735 0.544 2.514 156 HD11 LEU 19 HD11 LEU 19 2.236 -1.150 0.522 157 HD12 LEU 19 HD12 LEU 19 0.644 -0.430 0.283 158 HD13 LEU 19 HD13 LEU 19 0.873 -1.675 1.510 159 HD21 LEU 19 HD21 LEU 19 3.458 -0.742 2.660 160 HD22 LEU 19 HD22 LEU 19 2.057 -1.087 3.673 161 HD23 LEU 19 HD23 LEU 19 2.870 0.474 3.793 162 H GLN 20 HN GLN 20 0.745 3.957 1.993 163 HA GLN 20 HA GLN 20 -1.686 2.963 2.955 164 HB2 GLN 20 HB2 GLN 20 -0.375 4.747 4.053 165 HB3 GLN 20 HB1 GLN 20 -0.812 5.853 2.760 166 HG2 GLN 20 HG2 GLN 20 -2.174 6.263 4.703 167 HG3 GLN 20 HG1 GLN 20 -3.170 5.639 3.390 168 HE21 GLN 20 HE21 GLN 20 -4.759 4.972 4.845 169 HE22 GLN 20 HE22 GLN 20 -4.553 3.574 5.843 170 H ARG 21 HN ARG 21 -1.030 5.324 0.398 171 HA ARG 21 HA ARG 21 -3.629 5.864 -0.432 172 HB2 ARG 21 HB2 ARG 21 -1.703 7.073 -1.304 173 HB3 ARG 21 HB1 ARG 21 -1.098 5.613 -2.067 174 HG2 ARG 21 HG2 ARG 21 -3.066 5.582 -3.532 175 HG3 ARG 21 HG1 ARG 21 -3.621 7.087 -2.793 176 HD2 ARG 21 HD2 ARG 21 -1.661 8.248 -3.573 177 HD3 ARG 21 HD1 ARG 21 -0.961 6.746 -4.168 178 HE ARG 21 HE ARG 21 -3.506 7.625 -5.304 179 HH11 ARG 21 HH11 ARG 21 -0.050 7.235 -5.640 180 HH12 ARG 21 HH12 ARG 21 -0.066 7.382 -7.367 181 HH21 ARG 21 HH21 ARG 21 -3.540 7.835 -7.579 182 HH22 ARG 21 HH22 ARG 21 -2.057 7.730 -8.472 183 H HIS 22 HN HIS 22 -1.407 3.333 -1.546 184 HA HIS 22 HA HIS 22 -3.116 2.101 -3.368 185 HB2 HIS 22 HB2 HIS 22 -0.802 1.543 -3.430 186 HB3 HIS 22 HB1 HIS 22 -0.800 1.058 -1.738 187 HD1 HIS 22 HD1 HIS 22 -1.640 -0.227 -5.175 188 HD2 HIS 22 HD2 HIS 22 -1.815 -1.466 -1.196 189 HE1 HIS 22 HE1 HIS 22 -2.259 -2.701 -5.202 190 H LYS 23 HN LYS 23 -2.592 1.434 0.081 191 HA LYS 23 HA LYS 23 -4.225 -0.819 0.276 192 HB2 LYS 23 HB2 LYS 23 -3.489 1.265 2.318 193 HB3 LYS 23 HB1 LYS 23 -4.422 -0.168 2.718 194 HG2 LYS 23 HG2 LYS 23 -1.630 -0.141 1.590 195 HG3 LYS 23 HG1 LYS 23 -2.068 -0.447 3.270 196 HD2 LYS 23 HD2 LYS 23 -2.797 -2.135 0.876 197 HD3 LYS 23 HD1 LYS 23 -1.631 -2.539 2.135 198 HE2 LYS 23 HE2 LYS 23 -4.612 -2.210 2.475 199 HE3 LYS 23 HE1 LYS 23 -3.705 -3.721 2.520 200 HZ1 LYS 23 HZ1 LYS 23 -3.474 -1.483 4.456 201 HZ2 LYS 23 HZ2 LYS 23 -2.530 -2.884 4.482 202 HZ3 LYS 23 HZ3 LYS 23 -4.195 -2.986 4.743 203 H ARG 24 HN ARG 24 -5.055 2.556 0.139 204 HA ARG 24 HA ARG 24 -7.656 2.264 1.252 205 HB2 ARG 24 HB2 ARG 24 -6.464 4.440 -0.460 206 HB3 ARG 24 HB1 ARG 24 -8.078 4.520 0.236 207 HG2 ARG 24 HG2 ARG 24 -7.041 4.238 2.487 208 HG3 ARG 24 HG1 ARG 24 -5.462 4.376 1.715 209 HD2 ARG 24 HD2 ARG 24 -7.642 6.461 1.684 210 HD3 ARG 24 HD1 ARG 24 -6.181 6.507 2.665 211 HE ARG 24 HE ARG 24 -6.140 6.581 -0.283 212 HH11 ARG 24 HH11 ARG 24 -3.867 8.844 2.137 213 HH12 ARG 24 HH12 ARG 24 -4.955 7.687 2.831 214 HH21 ARG 24 HH21 ARG 24 -3.720 9.080 -0.142 215 HH22 ARG 24 HH22 ARG 24 -4.720 8.110 -1.180 216 H THR 25 HN THR 25 -6.415 1.189 -1.664 217 HA THR 25 HA THR 25 -8.897 1.352 -3.123 218 HB THR 25 HB THR 25 -7.867 -0.097 -4.780 219 HG1 THR 25 HG1 THR 25 -5.544 -0.219 -3.138 220 HG21 THR 25 HG21 THR 25 -5.947 1.290 -5.408 221 HG22 THR 25 HG22 THR 25 -5.934 2.000 -3.794 222 HG23 THR 25 HG23 THR 25 -7.305 2.276 -4.866 223 H HIS 26 HN HIS 26 -7.241 -0.925 -1.034 224 HA HIS 26 HA HIS 26 -9.084 -3.079 -1.513 225 HB2 HIS 26 HB2 HIS 26 -7.038 -2.673 0.677 226 HB3 HIS 26 HB1 HIS 26 -7.976 -4.141 0.454 227 HD1 HIS 26 HD1 HIS 26 -7.549 -5.214 -2.167 228 HD2 HIS 26 HD2 HIS 26 -4.619 -2.833 -0.392 229 HE1 HIS 26 HE1 HIS 26 -5.351 -5.775 -3.329 230 H THR 27 HN THR 27 -8.599 -0.601 0.940 231 HA THR 27 HA THR 27 -10.843 -1.543 2.509 232 HB THR 27 HB THR 27 -10.345 0.471 3.927 233 HG1 THR 27 HG1 THR 27 -9.341 1.843 2.501 234 HG21 THR 27 HG21 THR 27 -8.045 -1.411 3.381 235 HG22 THR 27 HG22 THR 27 -9.393 -1.706 4.478 236 HG23 THR 27 HG23 THR 27 -8.234 -0.424 4.830 237 H GLY 28 HN GLY 28 -11.803 -1.049 0.090 238 HA2 GLY 28 HA2 GLY 28 -12.813 1.639 -0.163 239 HA3 GLY 28 HA1 GLY 28 -13.252 0.259 -1.160 240 H GLU 29 HN GLU 29 -14.742 2.422 0.498 241 HA GLU 29 HA GLU 29 -16.160 1.021 2.515 242 HB2 GLU 29 HB2 GLU 29 -15.899 3.554 2.241 243 HB3 GLU 29 HB1 GLU 29 -17.166 3.447 1.027 244 HG2 GLU 29 HG2 GLU 29 -18.123 4.109 3.118 245 HG3 GLU 29 HG1 GLU 29 -18.668 2.479 2.721 246 H LYS 30 HN LYS 30 -17.018 1.976 -0.798 247 HA LYS 30 HA LYS 30 -19.025 -0.177 -0.792 248 HB2 LYS 30 HB2 LYS 30 -19.154 2.538 -2.111 249 HB3 LYS 30 HB1 LYS 30 -20.255 1.222 -2.500 250 HG2 LYS 30 HG2 LYS 30 -21.064 1.194 -0.210 251 HG3 LYS 30 HG1 LYS 30 -19.921 2.466 0.223 252 HD2 LYS 30 HD2 LYS 30 -21.015 4.007 -1.299 253 HD3 LYS 30 HD1 LYS 30 -22.122 2.736 -1.823 254 HE2 LYS 30 HE2 LYS 30 -23.071 2.595 0.393 255 HE3 LYS 30 HE1 LYS 30 -21.901 3.762 1.003 256 HZ1 LYS 30 HZ1 LYS 30 -23.999 4.308 -1.025 257 HZ2 LYS 30 HZ2 LYS 30 -22.868 5.429 -0.462 258 HZ3 LYS 30 HZ3 LYS 30 -24.029 4.800 0.591 259 HN1 NH2 31 HN1 NH2 31 -17.405 -1.569 -1.577 260 HN2 NH2 31 HN2 NH2 31 -16.879 -1.499 -3.221 Start of MODEL 5 1 H1 ARG 1 HT1 ARG 1 14.239 -0.347 4.998 2 H2 ARG 1 HT2 ARG 1 12.925 0.660 4.655 3 H3 ARG 1 HT3 ARG 1 14.074 0.339 3.461 4 HA ARG 1 HA ARG 1 13.437 -1.941 3.349 5 HB2 ARG 1 HB2 ARG 1 11.641 -2.839 4.692 6 HB3 ARG 1 HB1 ARG 1 12.817 -2.112 5.778 7 HG2 ARG 1 HG2 ARG 1 11.425 -0.189 6.100 8 HG3 ARG 1 HG1 ARG 1 10.296 -0.744 4.863 9 HD2 ARG 1 HD2 ARG 1 9.371 -1.219 7.031 10 HD3 ARG 1 HD1 ARG 1 9.819 -2.738 6.257 11 HE ARG 1 HE ARG 1 11.908 -1.738 7.917 12 HH11 ARG 1 HH11 ARG 1 9.187 -4.251 9.472 13 HH12 ARG 1 HH12 ARG 1 8.864 -3.459 7.964 14 HH21 ARG 1 HH21 ARG 1 12.344 -2.782 9.900 15 HH22 ARG 1 HH22 ARG 1 11.171 -3.871 10.572 16 HA PRO 2 HA PRO 2 10.332 -0.388 0.531 17 HB2 PRO 2 HB2 PRO 2 9.512 -2.699 -0.585 18 HB3 PRO 2 HB1 PRO 2 11.088 -1.983 -0.956 19 HG2 PRO 2 HG2 PRO 2 10.415 -4.222 0.906 20 HG3 PRO 2 HG1 PRO 2 11.768 -4.080 -0.230 21 HD2 PRO 2 HD2 PRO 2 11.991 -3.594 2.453 22 HD3 PRO 2 HD1 PRO 2 13.020 -2.820 1.231 23 H PHE 3 HN PHE 3 8.144 -0.130 0.493 24 HA PHE 3 HA PHE 3 6.699 -1.254 2.764 25 HB2 PHE 3 HB2 PHE 3 6.021 1.031 0.897 26 HB3 PHE 3 HB1 PHE 3 5.057 0.542 2.284 27 HD1 PHE 3 HD1 PHE 3 7.987 2.331 1.155 28 HD2 PHE 3 HD2 PHE 3 5.935 0.824 4.560 29 HE1 PHE 3 HE1 PHE 3 9.334 3.787 2.604 30 HE2 PHE 3 HE2 PHE 3 7.276 2.280 6.019 31 HZ PHE 3 HZ PHE 3 8.982 3.767 5.041 32 H NLE 4 HN NLE 4 6.063 -3.250 2.139 33 HA NLE 4 HA NLE 4 4.850 -3.574 -0.507 34 HB2 NLE 4 HB1 NLE 4 5.826 -5.666 1.447 35 HB3 NLE 4 HB2 NLE 4 6.750 -5.044 0.090 36 HG2 NLE 4 HG1 NLE 4 5.077 -5.949 -1.456 37 HG3 NLE 4 HG2 NLE 4 4.174 -6.595 -0.084 38 HD2 NLE 4 HD1 NLE 4 6.097 -7.992 0.526 39 HD3 NLE 4 HD2 NLE 4 7.002 -7.340 -0.850 40 HE1 NLE 4 HE1 NLE 4 4.433 -8.910 -1.001 41 HE2 NLE 4 HE2 NLE 4 6.042 -9.509 -1.401 42 HE3 NLE 4 HE3 NLE 4 5.308 -8.236 -2.376 43 H CYS 5 HN CYS 5 2.781 -4.068 -0.778 44 HA CYS 5 HA CYS 5 0.930 -3.981 1.368 45 HB2 CYS 5 HB2 CYS 5 0.237 -3.256 -0.825 46 HB3 CYS 5 HB1 CYS 5 0.626 -4.823 -1.519 47 H THR 6 HN THR 6 -0.386 -5.649 2.193 48 HA THR 6 HA THR 6 0.532 -8.388 1.731 49 HB THR 6 HB THR 6 0.323 -8.690 4.291 50 HG1 THR 6 HG1 THR 6 -0.094 -6.909 5.343 51 HG21 THR 6 HG21 THR 6 2.639 -7.144 3.122 52 HG22 THR 6 HG22 THR 6 2.442 -8.897 3.106 53 HG23 THR 6 HG23 THR 6 2.675 -8.048 4.636 54 H TRP 7 HN TRP 7 -1.712 -7.669 0.587 55 HA TRP 7 HA TRP 7 -3.893 -8.364 2.429 56 HB2 TRP 7 HB2 TRP 7 -4.010 -6.211 1.083 57 HB3 TRP 7 HB1 TRP 7 -4.175 -7.219 -0.348 58 HD1 TRP 7 HD1 TRP 7 -6.488 -8.509 -0.686 59 HE1 TRP 7 HE1 TRP 7 -8.819 -8.175 0.356 60 HE3 TRP 7 HE3 TRP 7 -5.185 -5.524 3.246 61 HZ2 TRP 7 HZ2 TRP 7 -9.954 -6.813 2.557 62 HZ3 TRP 7 HZ3 TRP 7 -6.949 -4.744 4.775 63 HH2 TRP 7 HH2 TRP 7 -9.284 -5.376 4.435 64 H ORN 8 HT1 ORN 8 -2.398 -14.078 -1.838 65 HA ORN 8 HA ORN 8 -3.256 -11.832 -1.662 66 HB2 ORN 8 HB1 ORN 8 -1.482 -11.018 0.026 67 HB3 ORN 8 HB2 ORN 8 -0.636 -12.511 -0.351 68 HG2 ORN 8 HG1 ORN 8 -1.925 -12.842 1.628 69 HG3 ORN 8 HG2 ORN 8 -2.664 -13.770 0.321 70 HD2 ORN 8 HD1 ORN 8 -4.362 -12.623 1.657 71 HD3 ORN 8 HD2 ORN 8 -4.337 -12.016 0.004 72 HE1 ORN 8 HE ORN 8 -3.317 -10.593 2.367 73 HT3 ORN 8 HT3 ORN 8 -2.448 -13.304 -3.339 74 H CYS 9 HN CYS 9 -3.137 -9.727 -2.109 75 HA CYS 9 HA CYS 9 -1.483 -8.799 -4.208 76 HB2 CYS 9 HB2 CYS 9 -3.691 -7.876 -3.881 77 HB3 CYS 9 HB1 CYS 9 -3.286 -7.378 -2.244 78 H GLY 10 HN GLY 10 0.439 -7.687 -4.153 79 HA2 GLY 10 HA2 GLY 10 1.453 -6.663 -1.641 80 HA3 GLY 10 HA1 GLY 10 2.273 -8.089 -2.244 81 H LYS 11 HN LYS 11 1.162 -4.949 -3.548 82 HA LYS 11 HA LYS 11 3.433 -4.693 -5.262 83 HB2 LYS 11 HB2 LYS 11 1.376 -2.703 -4.300 84 HB3 LYS 11 HB1 LYS 11 2.665 -2.282 -5.420 85 HG2 LYS 11 HG2 LYS 11 1.810 -3.933 -7.010 86 HG3 LYS 11 HG1 LYS 11 0.511 -4.332 -5.883 87 HD2 LYS 11 HD2 LYS 11 -0.333 -2.808 -7.548 88 HD3 LYS 11 HD1 LYS 11 -0.251 -1.979 -5.995 89 HE2 LYS 11 HE2 LYS 11 1.842 -0.918 -6.667 90 HE3 LYS 11 HE1 LYS 11 1.784 -1.764 -8.211 91 HZ1 LYS 11 HZ1 LYS 11 0.976 0.457 -8.489 92 HZ2 LYS 11 HZ2 LYS 11 -0.139 0.272 -7.237 93 HZ3 LYS 11 HZ3 LYS 11 -0.326 -0.606 -8.666 94 H ARG 12 HN ARG 12 5.270 -3.389 -4.990 95 HA ARG 12 HA ARG 12 5.898 -2.800 -2.175 96 HB2 ARG 12 HB2 ARG 12 7.792 -3.245 -4.492 97 HB3 ARG 12 HB1 ARG 12 8.257 -2.991 -2.817 98 HG2 ARG 12 HG2 ARG 12 7.141 -5.082 -2.197 99 HG3 ARG 12 HG1 ARG 12 6.705 -5.340 -3.886 100 HD2 ARG 12 HD2 ARG 12 9.512 -5.134 -2.797 101 HD3 ARG 12 HD1 ARG 12 8.698 -6.624 -3.269 102 HE ARG 12 HE ARG 12 8.569 -5.173 -5.529 103 HH11 ARG 12 HH11 ARG 12 11.234 -5.896 -3.376 104 HH12 ARG 12 HH12 ARG 12 12.428 -5.841 -4.633 105 HH21 ARG 12 HH21 ARG 12 11.804 -5.369 -6.800 106 HH22 ARG 12 HH22 ARG 12 10.134 -5.081 -7.176 107 H PHE 13 HN PHE 13 6.058 -0.762 -1.580 108 HA PHE 13 HA PHE 13 6.433 1.291 -3.660 109 HB2 PHE 13 HB2 PHE 13 4.996 1.508 -1.004 110 HB3 PHE 13 HB1 PHE 13 5.153 2.792 -2.202 111 HD1 PHE 13 HD1 PHE 13 3.861 2.778 -4.216 112 HD2 PHE 13 HD2 PHE 13 3.533 -0.384 -1.395 113 HE1 PHE 13 HE1 PHE 13 1.799 2.019 -5.315 114 HE2 PHE 13 HE2 PHE 13 1.470 -1.149 -2.486 115 HZ PHE 13 HZ PHE 13 0.646 -0.016 -4.480 116 H THR 14 HN THR 14 7.741 3.095 -3.157 117 HA THR 14 HA THR 14 9.811 2.521 -1.182 118 HB THR 14 HB THR 14 9.744 4.829 -3.130 119 HG1 THR 14 HG1 THR 14 9.954 2.161 -3.641 120 HG21 THR 14 HG21 THR 14 11.419 4.918 -1.316 121 HG22 THR 14 HG22 THR 14 12.166 4.752 -2.905 122 HG23 THR 14 HG23 THR 14 12.044 3.353 -1.838 123 H ARG 15 HN ARG 15 6.922 4.123 -1.327 124 HA ARG 15 HA ARG 15 7.678 5.861 0.916 125 HB2 ARG 15 HB2 ARG 15 5.752 6.523 -1.321 126 HB3 ARG 15 HB1 ARG 15 5.978 7.500 0.120 127 HG2 ARG 15 HG2 ARG 15 8.371 7.778 -0.540 128 HG3 ARG 15 HG1 ARG 15 7.982 6.968 -2.059 129 HD2 ARG 15 HD2 ARG 15 7.916 9.382 -2.338 130 HD3 ARG 15 HD1 ARG 15 6.310 8.690 -2.544 131 HE ARG 15 HE ARG 15 7.111 9.862 0.031 132 HH11 ARG 15 HH11 ARG 15 5.037 9.876 -2.790 133 HH12 ARG 15 HH12 ARG 15 3.873 10.953 -2.091 134 HH21 ARG 15 HH21 ARG 15 5.588 11.301 0.954 135 HH22 ARG 15 HH22 ARG 15 4.191 11.768 0.038 136 H SER 16 HN SER 16 6.477 5.647 2.676 137 HA SER 16 HA SER 16 4.633 3.542 2.941 138 HB2 SER 16 HB2 SER 16 4.186 4.733 5.199 139 HB3 SER 16 HB1 SER 16 5.808 4.116 4.892 140 HG SER 16 HG SER 16 5.091 6.597 5.460 141 H ASP 17 HN ASP 17 4.258 6.977 2.385 142 HA ASP 17 HA ASP 17 1.474 7.140 2.803 143 HB2 ASP 17 HB2 ASP 17 3.269 8.784 1.010 144 HB3 ASP 17 HB1 ASP 17 1.596 9.177 1.366 145 H GLU 18 HN GLU 18 3.411 6.133 0.082 146 HA GLU 18 HA GLU 18 1.230 6.085 -1.763 147 HB2 GLU 18 HB2 GLU 18 4.017 4.951 -1.878 148 HB3 GLU 18 HB1 GLU 18 2.858 4.794 -3.192 149 HG2 GLU 18 HG2 GLU 18 3.914 7.368 -2.049 150 HG3 GLU 18 HG1 GLU 18 4.371 6.635 -3.589 151 H LEU 19 HN LEU 19 2.774 3.781 0.395 152 HA LEU 19 HA LEU 19 1.342 1.517 -0.538 153 HB2 LEU 19 HB2 LEU 19 3.291 1.187 0.831 154 HB3 LEU 19 HB1 LEU 19 2.582 2.102 2.147 155 HG LEU 19 HG LEU 19 0.865 0.359 2.438 156 HD11 LEU 19 HD11 LEU 19 2.408 -1.118 0.313 157 HD12 LEU 19 HD12 LEU 19 0.775 -0.468 0.153 158 HD13 LEU 19 HD13 LEU 19 1.096 -1.781 1.284 159 HD21 LEU 19 HD21 LEU 19 3.046 0.312 3.660 160 HD22 LEU 19 HD22 LEU 19 3.623 -0.849 2.461 161 HD23 LEU 19 HD23 LEU 19 2.256 -1.255 3.497 162 H GLN 20 HN GLN 20 0.692 3.867 2.059 163 HA GLN 20 HA GLN 20 -1.762 2.725 2.872 164 HB2 GLN 20 HB2 GLN 20 -0.819 5.594 3.010 165 HB3 GLN 20 HB1 GLN 20 -2.255 4.979 3.817 166 HG2 GLN 20 HG2 GLN 20 -0.859 3.453 5.125 167 HG3 GLN 20 HG1 GLN 20 0.578 4.096 4.327 168 HE21 GLN 20 HE21 GLN 20 1.224 6.215 4.771 169 HE22 GLN 20 HE22 GLN 20 0.696 7.047 6.191 170 H ARG 21 HN ARG 21 -0.966 5.250 0.543 171 HA ARG 21 HA ARG 21 -3.446 5.913 -0.464 172 HB2 ARG 21 HB2 ARG 21 -1.327 6.958 -1.150 173 HB3 ARG 21 HB1 ARG 21 -0.861 5.484 -1.977 174 HG2 ARG 21 HG2 ARG 21 -2.771 5.782 -3.511 175 HG3 ARG 21 HG1 ARG 21 -3.132 7.316 -2.710 176 HD2 ARG 21 HD2 ARG 21 -0.892 8.135 -3.293 177 HD3 ARG 21 HD1 ARG 21 -0.552 6.611 -4.105 178 HE ARG 21 HE ARG 21 -2.894 7.809 -5.161 179 HH11 ARG 21 HH11 ARG 21 0.614 8.031 -5.220 180 HH12 ARG 21 HH12 ARG 21 0.648 8.822 -6.770 181 HH21 ARG 21 HH21 ARG 21 -2.825 8.839 -7.205 182 HH22 ARG 21 HH22 ARG 21 -1.293 9.277 -7.892 183 H HIS 22 HN HIS 22 -1.298 3.305 -1.533 184 HA HIS 22 HA HIS 22 -2.971 2.101 -3.389 185 HB2 HIS 22 HB2 HIS 22 -0.703 1.410 -3.327 186 HB3 HIS 22 HB1 HIS 22 -0.790 1.007 -1.616 187 HD1 HIS 22 HD1 HIS 22 -1.686 -0.362 -5.020 188 HD2 HIS 22 HD2 HIS 22 -1.837 -1.475 -1.003 189 HE1 HIS 22 HE1 HIS 22 -2.356 -2.819 -4.964 190 H LYS 23 HN LYS 23 -2.609 1.416 0.077 191 HA LYS 23 HA LYS 23 -4.364 -0.755 0.148 192 HB2 LYS 23 HB2 LYS 23 -3.468 1.145 2.296 193 HB3 LYS 23 HB1 LYS 23 -4.519 -0.226 2.622 194 HG2 LYS 23 HG2 LYS 23 -2.787 -1.736 1.740 195 HG3 LYS 23 HG1 LYS 23 -1.729 -0.344 1.497 196 HD2 LYS 23 HD2 LYS 23 -1.729 0.118 3.863 197 HD3 LYS 23 HD1 LYS 23 -2.896 -1.174 4.147 198 HE2 LYS 23 HE2 LYS 23 -1.275 -2.822 3.368 199 HE3 LYS 23 HE1 LYS 23 -0.112 -1.535 3.050 200 HZ1 LYS 23 HZ1 LYS 23 -0.047 -1.030 5.390 201 HZ2 LYS 23 HZ2 LYS 23 0.294 -2.669 5.165 202 HZ3 LYS 23 HZ3 LYS 23 -1.228 -2.191 5.721 203 H ARG 24 HN ARG 24 -5.040 2.612 -0.074 204 HA ARG 24 HA ARG 24 -7.625 2.613 1.060 205 HB2 ARG 24 HB2 ARG 24 -6.453 4.332 -1.131 206 HB3 ARG 24 HB1 ARG 24 -8.018 4.624 -0.388 207 HG2 ARG 24 HG2 ARG 24 -6.848 4.809 1.811 208 HG3 ARG 24 HG1 ARG 24 -5.321 4.729 0.935 209 HD2 ARG 24 HD2 ARG 24 -5.783 7.031 1.299 210 HD3 ARG 24 HD1 ARG 24 -6.107 6.710 -0.404 211 HE ARG 24 HE ARG 24 -8.515 6.376 0.895 212 HH11 ARG 24 HH11 ARG 24 -7.393 10.224 0.594 213 HH12 ARG 24 HH12 ARG 24 -6.212 8.965 0.447 214 HH21 ARG 24 HH21 ARG 24 -9.602 9.688 0.958 215 HH22 ARG 24 HH22 ARG 24 -10.085 8.026 1.079 216 H THR 25 HN THR 25 -6.443 1.182 -1.821 217 HA THR 25 HA THR 25 -8.981 1.087 -3.168 218 HB THR 25 HB THR 25 -7.923 -0.536 -4.683 219 HG1 THR 25 HG1 THR 25 -5.596 -0.246 -3.048 220 HG21 THR 25 HG21 THR 25 -6.171 0.938 -5.575 221 HG22 THR 25 HG22 THR 25 -6.192 1.857 -4.071 222 HG23 THR 25 HG23 THR 25 -7.615 1.837 -5.113 223 H HIS 26 HN HIS 26 -7.337 -0.779 -0.758 224 HA HIS 26 HA HIS 26 -9.150 -3.028 -1.015 225 HB2 HIS 26 HB2 HIS 26 -6.996 -2.463 1.037 226 HB3 HIS 26 HB1 HIS 26 -7.942 -3.941 0.957 227 HD1 HIS 26 HD1 HIS 26 -7.656 -5.128 -1.661 228 HD2 HIS 26 HD2 HIS 26 -4.605 -2.769 -0.073 229 HE1 HIS 26 HE1 HIS 26 -5.515 -5.777 -2.890 230 H THR 27 HN THR 27 -8.330 -0.628 1.493 231 HA THR 27 HA THR 27 -10.707 -1.263 2.995 232 HB THR 27 HB THR 27 -9.962 0.704 4.414 233 HG1 THR 27 HG1 THR 27 -8.715 1.737 2.759 234 HG21 THR 27 HG21 THR 27 -9.402 -1.600 5.005 235 HG22 THR 27 HG22 THR 27 -8.068 -0.515 5.399 236 HG23 THR 27 HG23 THR 27 -7.983 -1.534 3.962 237 H GLY 28 HN GLY 28 -12.560 -0.686 2.040 238 HA2 GLY 28 HA2 GLY 28 -14.169 1.094 1.798 239 HA3 GLY 28 HA1 GLY 28 -12.860 2.145 1.270 240 H GLU 29 HN GLU 29 -11.845 -0.238 -0.318 241 HA GLU 29 HA GLU 29 -11.908 -1.010 -2.448 242 HB2 GLU 29 HB2 GLU 29 -13.987 -2.075 -1.507 243 HB3 GLU 29 HB1 GLU 29 -14.909 -0.746 -2.191 244 HG2 GLU 29 HG2 GLU 29 -14.266 -1.387 -4.421 245 HG3 GLU 29 HG1 GLU 29 -13.211 -2.649 -3.788 246 H LYS 30 HN LYS 30 -11.664 1.830 -2.028 247 HA LYS 30 HA LYS 30 -12.996 2.869 -4.434 248 HB2 LYS 30 HB2 LYS 30 -13.537 4.071 -2.346 249 HB3 LYS 30 HB1 LYS 30 -11.831 4.402 -2.103 250 HG2 LYS 30 HG2 LYS 30 -11.805 5.708 -4.184 251 HG3 LYS 30 HG1 LYS 30 -13.535 5.412 -4.365 252 HD2 LYS 30 HD2 LYS 30 -13.992 6.584 -2.299 253 HD3 LYS 30 HD1 LYS 30 -12.266 6.793 -2.003 254 HE2 LYS 30 HE2 LYS 30 -12.108 8.123 -4.077 255 HE3 LYS 30 HE1 LYS 30 -13.850 7.969 -4.280 256 HZ1 LYS 30 HZ1 LYS 30 -12.510 9.252 -1.966 257 HZ2 LYS 30 HZ2 LYS 30 -14.177 9.149 -2.217 258 HZ3 LYS 30 HZ3 LYS 30 -13.223 10.075 -3.258 259 HN1 NH2 31 HN1 NH2 31 -10.117 4.014 -2.740 260 HN2 NH2 31 HN2 NH2 31 -9.050 3.887 -4.094 Start of MODEL 6 1 H1 ARG 1 HT1 ARG 1 15.249 -1.450 3.660 2 H2 ARG 1 HT2 ARG 1 14.177 -0.148 3.779 3 H3 ARG 1 HT3 ARG 1 14.734 -0.644 2.266 4 HA ARG 1 HA ARG 1 13.600 -2.740 2.477 5 HB2 ARG 1 HB2 ARG 1 12.562 -1.565 5.069 6 HB3 ARG 1 HB1 ARG 1 12.007 -3.063 4.340 7 HG2 ARG 1 HG2 ARG 1 14.214 -4.044 4.641 8 HG3 ARG 1 HG1 ARG 1 14.796 -2.535 5.348 9 HD2 ARG 1 HD2 ARG 1 13.111 -2.767 7.145 10 HD3 ARG 1 HD1 ARG 1 12.609 -4.306 6.449 11 HE ARG 1 HE ARG 1 15.328 -4.508 6.884 12 HH11 ARG 1 HH11 ARG 1 13.131 -4.713 10.246 13 HH12 ARG 1 HH12 ARG 1 12.469 -3.966 8.828 14 HH21 ARG 1 HH21 ARG 1 16.207 -5.508 8.748 15 HH22 ARG 1 HH22 ARG 1 15.262 -5.591 10.199 16 HA PRO 2 HA PRO 2 10.503 -0.222 0.482 17 HB2 PRO 2 HB2 PRO 2 9.252 -2.156 -0.893 18 HB3 PRO 2 HB1 PRO 2 10.884 -1.619 -1.331 19 HG2 PRO 2 HG2 PRO 2 10.040 -4.030 0.235 20 HG3 PRO 2 HG1 PRO 2 11.264 -3.901 -1.041 21 HD2 PRO 2 HD2 PRO 2 11.857 -3.909 1.633 22 HD3 PRO 2 HD1 PRO 2 12.865 -3.112 0.409 23 H PHE 3 HN PHE 3 8.198 -0.036 0.414 24 HA PHE 3 HA PHE 3 6.876 -1.194 2.750 25 HB2 PHE 3 HB2 PHE 3 6.092 1.105 0.940 26 HB3 PHE 3 HB1 PHE 3 5.163 0.559 2.326 27 HD1 PHE 3 HD1 PHE 3 8.093 2.401 1.215 28 HD2 PHE 3 HD2 PHE 3 5.966 0.915 4.586 29 HE1 PHE 3 HE1 PHE 3 9.386 3.894 2.682 30 HE2 PHE 3 HE2 PHE 3 7.253 2.403 6.062 31 HZ PHE 3 HZ PHE 3 8.967 3.897 5.111 32 H NLE 4 HN NLE 4 6.317 -3.213 2.053 33 HA NLE 4 HA NLE 4 4.966 -3.497 -0.521 34 HB2 NLE 4 HB1 NLE 4 5.932 -5.600 1.425 35 HB3 NLE 4 HB2 NLE 4 6.827 -5.033 0.026 36 HG2 NLE 4 HG1 NLE 4 5.082 -5.910 -1.447 37 HG3 NLE 4 HG2 NLE 4 4.183 -6.476 -0.035 38 HD2 NLE 4 HD1 NLE 4 6.063 -7.936 0.572 39 HD3 NLE 4 HD2 NLE 4 6.939 -7.386 -0.865 40 HE1 NLE 4 HE1 NLE 4 5.152 -8.258 -2.288 41 HE2 NLE 4 HE2 NLE 4 4.286 -8.815 -0.855 42 HE3 NLE 4 HE3 NLE 4 5.843 -9.526 -1.275 43 H CYS 5 HN CYS 5 2.863 -3.918 -0.732 44 HA CYS 5 HA CYS 5 1.070 -3.820 1.452 45 HB2 CYS 5 HB2 CYS 5 0.378 -3.179 -0.799 46 HB3 CYS 5 HB1 CYS 5 0.670 -4.812 -1.377 47 H THR 6 HN THR 6 0.138 -5.431 2.650 48 HA THR 6 HA THR 6 1.027 -8.176 2.066 49 HB THR 6 HB THR 6 0.872 -8.525 4.589 50 HG1 THR 6 HG1 THR 6 1.195 -5.699 4.682 51 HG21 THR 6 HG21 THR 6 3.014 -8.410 3.421 52 HG22 THR 6 HG22 THR 6 3.120 -7.612 4.991 53 HG23 THR 6 HG23 THR 6 2.986 -6.649 3.519 54 H TRP 7 HN TRP 7 -1.388 -7.031 1.109 55 HA TRP 7 HA TRP 7 -3.509 -7.940 2.865 56 HB2 TRP 7 HB2 TRP 7 -3.572 -5.860 1.333 57 HB3 TRP 7 HB1 TRP 7 -3.866 -7.003 0.030 58 HD1 TRP 7 HD1 TRP 7 -6.188 -8.446 0.200 59 HE1 TRP 7 HE1 TRP 7 -8.449 -7.823 1.269 60 HE3 TRP 7 HE3 TRP 7 -4.628 -4.602 3.165 61 HZ2 TRP 7 HZ2 TRP 7 -9.433 -5.932 3.129 62 HZ3 TRP 7 HZ3 TRP 7 -6.285 -3.430 4.555 63 HH2 TRP 7 HH2 TRP 7 -8.636 -4.081 4.537 64 H ORN 8 HT1 ORN 8 -1.894 -14.019 -1.078 65 HA ORN 8 HA ORN 8 -2.970 -11.855 -1.144 66 HB2 ORN 8 HB1 ORN 8 -1.208 -10.671 0.336 67 HB3 ORN 8 HB2 ORN 8 -0.253 -12.130 0.117 68 HG2 ORN 8 HG1 ORN 8 -1.405 -12.345 2.170 69 HG3 ORN 8 HG2 ORN 8 -2.192 -13.427 1.021 70 HD2 ORN 8 HD1 ORN 8 -3.873 -12.257 2.306 71 HD3 ORN 8 HD2 ORN 8 -3.926 -11.716 0.632 72 HE1 ORN 8 HE ORN 8 -2.904 -10.169 2.908 73 HT3 ORN 8 HT3 ORN 8 -2.075 -13.451 -2.659 74 H CYS 9 HN CYS 9 -2.937 -9.694 -1.688 75 HA CYS 9 HA CYS 9 -1.474 -8.869 -3.966 76 HB2 CYS 9 HB2 CYS 9 -3.605 -7.853 -3.479 77 HB3 CYS 9 HB1 CYS 9 -3.051 -7.346 -1.889 78 H GLY 10 HN GLY 10 0.564 -8.059 -4.091 79 HA2 GLY 10 HA2 GLY 10 1.799 -7.023 -1.647 80 HA3 GLY 10 HA1 GLY 10 2.543 -8.398 -2.441 81 H LYS 11 HN LYS 11 1.234 -5.243 -3.462 82 HA LYS 11 HA LYS 11 3.394 -4.840 -5.312 83 HB2 LYS 11 HB2 LYS 11 1.266 -2.958 -4.274 84 HB3 LYS 11 HB1 LYS 11 2.416 -2.553 -5.541 85 HG2 LYS 11 HG2 LYS 11 1.503 -4.288 -6.963 86 HG3 LYS 11 HG1 LYS 11 0.390 -4.776 -5.683 87 HD2 LYS 11 HD2 LYS 11 -0.653 -2.565 -5.752 88 HD3 LYS 11 HD1 LYS 11 0.454 -2.080 -7.036 89 HE2 LYS 11 HE2 LYS 11 -1.493 -4.374 -7.225 90 HE3 LYS 11 HE1 LYS 11 -1.795 -2.755 -7.851 91 HZ1 LYS 11 HZ1 LYS 11 0.422 -4.533 -8.707 92 HZ2 LYS 11 HZ2 LYS 11 0.086 -3.001 -9.328 93 HZ3 LYS 11 HZ3 LYS 11 -1.005 -4.269 -9.569 94 H ARG 12 HN ARG 12 5.235 -3.656 -5.012 95 HA ARG 12 HA ARG 12 5.807 -2.869 -2.249 96 HB2 ARG 12 HB2 ARG 12 7.648 -3.412 -4.586 97 HB3 ARG 12 HB1 ARG 12 8.191 -2.887 -2.998 98 HG2 ARG 12 HG2 ARG 12 7.347 -4.914 -1.997 99 HG3 ARG 12 HG1 ARG 12 6.669 -5.428 -3.541 100 HD2 ARG 12 HD2 ARG 12 8.878 -5.597 -4.498 101 HD3 ARG 12 HD1 ARG 12 9.603 -4.953 -3.026 102 HE ARG 12 HE ARG 12 8.760 -7.003 -1.907 103 HH11 ARG 12 HH11 ARG 12 9.232 -7.012 -5.384 104 HH12 ARG 12 HH12 ARG 12 9.512 -8.720 -5.464 105 HH21 ARG 12 HH21 ARG 12 9.443 -9.992 -3.560 106 HH22 ARG 12 HH22 ARG 12 9.116 -9.254 -2.025 107 H PHE 13 HN PHE 13 6.179 -0.838 -1.668 108 HA PHE 13 HA PHE 13 6.370 1.213 -3.777 109 HB2 PHE 13 HB2 PHE 13 4.972 1.463 -1.103 110 HB3 PHE 13 HB1 PHE 13 5.039 2.690 -2.366 111 HD1 PHE 13 HD1 PHE 13 3.798 2.399 -4.443 112 HD2 PHE 13 HD2 PHE 13 3.465 -0.373 -1.239 113 HE1 PHE 13 HE1 PHE 13 1.737 1.507 -5.438 114 HE2 PHE 13 HE2 PHE 13 1.398 -1.272 -2.223 115 HZ PHE 13 HZ PHE 13 0.577 -0.399 -4.350 116 H THR 14 HN THR 14 7.620 3.083 -3.229 117 HA THR 14 HA THR 14 9.736 2.480 -1.318 118 HB THR 14 HB THR 14 9.651 4.887 -3.129 119 HG1 THR 14 HG1 THR 14 10.962 3.225 -4.488 120 HG21 THR 14 HG21 THR 14 11.457 4.752 -1.461 121 HG22 THR 14 HG22 THR 14 12.085 4.613 -3.104 122 HG23 THR 14 HG23 THR 14 11.922 3.175 -2.098 123 H ARG 15 HN ARG 15 6.816 3.907 -1.142 124 HA ARG 15 HA ARG 15 7.652 5.720 1.007 125 HB2 ARG 15 HB2 ARG 15 5.663 6.416 -1.167 126 HB3 ARG 15 HB1 ARG 15 5.997 7.401 0.247 127 HG2 ARG 15 HG2 ARG 15 8.338 7.636 -0.530 128 HG3 ARG 15 HG1 ARG 15 7.899 6.751 -1.991 129 HD2 ARG 15 HD2 ARG 15 6.242 8.470 -2.531 130 HD3 ARG 15 HD1 ARG 15 6.682 9.353 -1.070 131 HE ARG 15 HE ARG 15 8.831 8.825 -2.948 132 HH11 ARG 15 HH11 ARG 15 6.421 11.072 -1.784 133 HH12 ARG 15 HH12 ARG 15 7.213 12.464 -2.444 134 HH21 ARG 15 HH21 ARG 15 9.873 10.652 -3.842 135 HH22 ARG 15 HH22 ARG 15 9.176 12.225 -3.619 136 H SER 16 HN SER 16 6.363 5.662 2.775 137 HA SER 16 HA SER 16 4.497 3.549 3.053 138 HB2 SER 16 HB2 SER 16 4.051 4.724 5.294 139 HB3 SER 16 HB1 SER 16 5.696 4.162 4.998 140 HG SER 16 HG SER 16 4.718 6.718 5.266 141 H ASP 17 HN ASP 17 4.201 7.001 2.500 142 HA ASP 17 HA ASP 17 1.412 7.223 2.819 143 HB2 ASP 17 HB2 ASP 17 3.407 8.824 1.228 144 HB3 ASP 17 HB1 ASP 17 1.695 9.203 1.204 145 H GLU 18 HN GLU 18 3.408 6.174 0.152 146 HA GLU 18 HA GLU 18 1.282 6.101 -1.756 147 HB2 GLU 18 HB2 GLU 18 4.071 4.968 -1.721 148 HB3 GLU 18 HB1 GLU 18 2.960 4.679 -3.053 149 HG2 GLU 18 HG2 GLU 18 3.679 7.436 -2.109 150 HG3 GLU 18 HG1 GLU 18 4.609 6.565 -3.332 151 H LEU 19 HN LEU 19 2.788 3.796 0.448 152 HA LEU 19 HA LEU 19 1.354 1.524 -0.426 153 HB2 LEU 19 HB2 LEU 19 3.272 1.239 0.984 154 HB3 LEU 19 HB1 LEU 19 2.555 2.221 2.247 155 HG LEU 19 HG LEU 19 0.834 0.496 2.615 156 HD11 LEU 19 HD11 LEU 19 2.394 -1.096 0.585 157 HD12 LEU 19 HD12 LEU 19 0.780 -0.424 0.351 158 HD13 LEU 19 HD13 LEU 19 1.044 -1.683 1.556 159 HD21 LEU 19 HD21 LEU 19 2.240 -1.098 3.720 160 HD22 LEU 19 HD22 LEU 19 2.991 0.491 3.863 161 HD23 LEU 19 HD23 LEU 19 3.608 -0.677 2.695 162 H GLN 20 HN GLN 20 0.709 3.880 2.153 163 HA GLN 20 HA GLN 20 -1.752 2.864 3.009 164 HB2 GLN 20 HB2 GLN 20 -0.527 4.613 4.211 165 HB3 GLN 20 HB1 GLN 20 -0.807 5.736 2.891 166 HG2 GLN 20 HG2 GLN 20 -3.224 5.606 3.320 167 HG3 GLN 20 HG1 GLN 20 -2.906 4.529 4.679 168 HE21 GLN 20 HE21 GLN 20 -3.802 5.934 6.160 169 HE22 GLN 20 HE22 GLN 20 -3.018 7.398 6.643 170 H ARG 21 HN ARG 21 -0.991 5.300 0.578 171 HA ARG 21 HA ARG 21 -3.493 5.900 -0.403 172 HB2 ARG 21 HB2 ARG 21 -1.366 6.975 -1.072 173 HB3 ARG 21 HB1 ARG 21 -0.945 5.537 -1.982 174 HG2 ARG 21 HG2 ARG 21 -2.851 5.903 -3.457 175 HG3 ARG 21 HG1 ARG 21 -3.273 7.358 -2.545 176 HD2 ARG 21 HD2 ARG 21 -1.044 8.284 -3.063 177 HD3 ARG 21 HD1 ARG 21 -0.707 6.861 -4.041 178 HE ARG 21 HE ARG 21 -3.083 8.046 -4.946 179 HH11 ARG 21 HH11 ARG 21 0.372 8.592 -4.844 180 HH12 ARG 21 HH12 ARG 21 0.382 9.592 -6.266 181 HH21 ARG 21 HH21 ARG 21 -3.077 9.365 -6.823 182 HH22 ARG 21 HH22 ARG 21 -1.580 10.031 -7.392 183 H HIS 22 HN HIS 22 -1.304 3.300 -1.455 184 HA HIS 22 HA HIS 22 -3.018 2.156 -3.339 185 HB2 HIS 22 HB2 HIS 22 -0.783 1.441 -3.451 186 HB3 HIS 22 HB1 HIS 22 -0.722 1.065 -1.730 187 HD1 HIS 22 HD1 HIS 22 -2.106 -0.331 -4.998 188 HD2 HIS 22 HD2 HIS 22 -1.517 -1.443 -1.017 189 HE1 HIS 22 HE1 HIS 22 -2.792 -2.777 -4.809 190 H LYS 23 HN LYS 23 -2.640 1.500 0.127 191 HA LYS 23 HA LYS 23 -4.362 -0.705 0.223 192 HB2 LYS 23 HB2 LYS 23 -3.569 1.280 2.334 193 HB3 LYS 23 HB1 LYS 23 -4.612 -0.094 2.672 194 HG2 LYS 23 HG2 LYS 23 -2.786 -1.575 1.803 195 HG3 LYS 23 HG1 LYS 23 -1.751 -0.147 1.741 196 HD2 LYS 23 HD2 LYS 23 -2.048 0.188 4.130 197 HD3 LYS 23 HD1 LYS 23 -3.134 -1.201 4.203 198 HE2 LYS 23 HE2 LYS 23 -1.303 -2.654 3.451 199 HE3 LYS 23 HE1 LYS 23 -0.222 -1.263 3.426 200 HZ1 LYS 23 HZ1 LYS 23 -0.636 -1.001 5.823 201 HZ2 LYS 23 HZ2 LYS 23 0.089 -2.479 5.449 202 HZ3 LYS 23 HZ3 LYS 23 -1.559 -2.417 5.811 203 H ARG 24 HN ARG 24 -5.021 2.660 -0.067 204 HA ARG 24 HA ARG 24 -7.692 2.613 0.884 205 HB2 ARG 24 HB2 ARG 24 -6.389 4.444 -1.129 206 HB3 ARG 24 HB1 ARG 24 -7.979 4.701 -0.427 207 HG2 ARG 24 HG2 ARG 24 -6.889 4.757 1.818 208 HG3 ARG 24 HG1 ARG 24 -5.330 4.718 0.992 209 HD2 ARG 24 HD2 ARG 24 -5.858 7.003 1.493 210 HD3 ARG 24 HD1 ARG 24 -6.010 6.766 -0.249 211 HE ARG 24 HE ARG 24 -8.483 6.409 1.154 212 HH11 ARG 24 HH11 ARG 24 -7.602 9.941 -0.545 213 HH12 ARG 24 HH12 ARG 24 -6.357 8.750 -0.340 214 HH21 ARG 24 HH21 ARG 24 -9.747 9.494 0.153 215 HH22 ARG 24 HH22 ARG 24 -10.126 7.974 0.894 216 H THR 25 HN THR 25 -6.352 1.047 -1.762 217 HA THR 25 HA THR 25 -8.784 1.096 -3.341 218 HB THR 25 HB THR 25 -7.687 -0.509 -4.815 219 HG1 THR 25 HG1 THR 25 -5.371 -0.408 -3.175 220 HG21 THR 25 HG21 THR 25 -5.762 0.836 -5.525 221 HG22 THR 25 HG22 THR 25 -5.815 1.712 -3.995 222 HG23 THR 25 HG23 THR 25 -7.151 1.852 -5.136 223 H HIS 26 HN HIS 26 -7.244 -0.847 -0.904 224 HA HIS 26 HA HIS 26 -9.091 -3.050 -1.181 225 HB2 HIS 26 HB2 HIS 26 -7.085 -2.411 0.999 226 HB3 HIS 26 HB1 HIS 26 -8.032 -3.890 0.911 227 HD1 HIS 26 HD1 HIS 26 -7.529 -5.321 -1.469 228 HD2 HIS 26 HD2 HIS 26 -4.659 -2.633 -0.090 229 HE1 HIS 26 HE1 HIS 26 -5.331 -5.962 -2.589 230 H THR 27 HN THR 27 -8.487 -0.424 1.111 231 HA THR 27 HA THR 27 -11.200 -0.788 2.181 232 HB THR 27 HB THR 27 -9.033 0.950 3.370 233 HG1 THR 27 HG1 THR 27 -9.522 -1.835 3.646 234 HG21 THR 27 HG21 THR 27 -10.334 0.659 5.426 235 HG22 THR 27 HG22 THR 27 -11.490 -0.351 4.558 236 HG23 THR 27 HG23 THR 27 -11.327 1.357 4.146 237 H GLY 28 HN GLY 28 -11.745 0.168 0.002 238 HA2 GLY 28 HA2 GLY 28 -11.226 3.003 -0.304 239 HA3 GLY 28 HA1 GLY 28 -12.091 1.972 -1.434 240 H GLU 29 HN GLU 29 -12.962 4.518 -0.736 241 HA GLU 29 HA GLU 29 -15.104 4.202 1.197 242 HB2 GLU 29 HB2 GLU 29 -13.766 6.324 0.997 243 HB3 GLU 29 HB1 GLU 29 -14.479 6.562 -0.592 244 HG2 GLU 29 HG2 GLU 29 -16.712 6.612 0.456 245 HG3 GLU 29 HG1 GLU 29 -15.939 6.499 2.037 246 H LYS 30 HN LYS 30 -16.184 2.499 0.014 247 HA LYS 30 HA LYS 30 -17.874 3.564 -2.137 248 HB2 LYS 30 HB2 LYS 30 -16.049 2.122 -3.066 249 HB3 LYS 30 HB1 LYS 30 -16.678 0.785 -2.113 250 HG2 LYS 30 HG2 LYS 30 -18.776 0.874 -3.331 251 HG3 LYS 30 HG1 LYS 30 -18.194 2.262 -4.252 252 HD2 LYS 30 HD2 LYS 30 -16.369 0.867 -5.148 253 HD3 LYS 30 HD1 LYS 30 -17.022 -0.517 -4.271 254 HE2 LYS 30 HE2 LYS 30 -17.716 -0.559 -6.603 255 HE3 LYS 30 HE1 LYS 30 -19.102 -0.342 -5.536 256 HZ1 LYS 30 HZ1 LYS 30 -19.198 1.120 -7.461 257 HZ2 LYS 30 HZ2 LYS 30 -17.728 1.831 -7.022 258 HZ3 LYS 30 HZ3 LYS 30 -19.083 2.012 -6.031 259 HN1 NH2 31 HN1 NH2 31 -19.650 3.785 -0.912 260 HN2 NH2 31 HN2 NH2 31 -20.451 2.496 -0.087 Start of MODEL 7 1 H1 ARG 1 HT1 ARG 1 14.498 -1.647 3.209 2 H2 ARG 1 HT2 ARG 1 14.789 -2.737 4.467 3 H3 ARG 1 HT3 ARG 1 13.773 -1.408 4.716 4 HA ARG 1 HA ARG 1 13.241 -3.641 2.852 5 HB2 ARG 1 HB2 ARG 1 12.076 -2.976 5.564 6 HB3 ARG 1 HB1 ARG 1 11.385 -4.158 4.463 7 HG2 ARG 1 HG2 ARG 1 14.163 -4.308 5.610 8 HG3 ARG 1 HG1 ARG 1 12.756 -5.158 6.253 9 HD2 ARG 1 HD2 ARG 1 13.821 -5.471 3.445 10 HD3 ARG 1 HD1 ARG 1 14.189 -6.561 4.780 11 HE ARG 1 HE ARG 1 11.489 -6.558 4.734 12 HH11 ARG 1 HH11 ARG 1 12.913 -8.149 1.336 13 HH12 ARG 1 HH12 ARG 1 13.867 -6.995 2.208 14 HH21 ARG 1 HH21 ARG 1 10.217 -8.071 3.571 15 HH22 ARG 1 HH22 ARG 1 10.840 -8.753 2.100 16 HA PRO 2 HA PRO 2 10.596 -0.574 1.039 17 HB2 PRO 2 HB2 PRO 2 9.310 -2.143 -0.730 18 HB3 PRO 2 HB1 PRO 2 11.013 -1.705 -0.932 19 HG2 PRO 2 HG2 PRO 2 9.821 -4.236 0.130 20 HG3 PRO 2 HG1 PRO 2 11.180 -4.024 -0.988 21 HD2 PRO 2 HD2 PRO 2 11.489 -4.521 1.682 22 HD3 PRO 2 HD1 PRO 2 12.675 -3.624 0.710 23 H PHE 3 HN PHE 3 8.300 -0.173 0.675 24 HA PHE 3 HA PHE 3 6.687 -1.256 2.842 25 HB2 PHE 3 HB2 PHE 3 6.149 0.975 0.866 26 HB3 PHE 3 HB1 PHE 3 5.087 0.531 2.190 27 HD1 PHE 3 HD1 PHE 3 8.203 2.171 1.255 28 HD2 PHE 3 HD2 PHE 3 5.672 1.035 4.478 29 HE1 PHE 3 HE1 PHE 3 9.414 3.711 2.740 30 HE2 PHE 3 HE2 PHE 3 6.879 2.571 5.971 31 HZ PHE 3 HZ PHE 3 8.753 3.912 5.105 32 H NLE 4 HN NLE 4 6.319 -3.347 2.037 33 HA NLE 4 HA NLE 4 5.092 -3.586 -0.598 34 HB2 NLE 4 HB1 NLE 4 6.008 -5.759 1.286 35 HB3 NLE 4 HB2 NLE 4 6.998 -5.067 0.012 36 HG2 NLE 4 HG1 NLE 4 5.471 -5.905 -1.673 37 HG3 NLE 4 HG2 NLE 4 4.394 -6.521 -0.421 38 HD2 NLE 4 HD1 NLE 4 7.245 -7.431 -0.813 39 HD3 NLE 4 HD2 NLE 4 5.822 -8.283 -1.428 40 HE1 NLE 4 HE1 NLE 4 4.979 -8.488 0.871 41 HE2 NLE 4 HE2 NLE 4 6.442 -7.700 1.464 42 HE3 NLE 4 HE3 NLE 4 6.545 -9.268 0.666 43 H CYS 5 HN CYS 5 3.025 -4.032 -0.930 44 HA CYS 5 HA CYS 5 1.171 -4.195 1.218 45 HB2 CYS 5 HB2 CYS 5 0.526 -3.240 -0.944 46 HB3 CYS 5 HB1 CYS 5 0.827 -4.782 -1.733 47 H THR 6 HN THR 6 0.092 -5.967 2.030 48 HA THR 6 HA THR 6 0.954 -8.608 1.082 49 HB THR 6 HB THR 6 0.876 -9.304 3.549 50 HG1 THR 6 HG1 THR 6 0.193 -7.684 4.755 51 HG21 THR 6 HG21 THR 6 3.057 -7.447 2.595 52 HG22 THR 6 HG22 THR 6 2.958 -9.183 2.299 53 HG23 THR 6 HG23 THR 6 3.199 -8.581 3.938 54 H TRP 7 HN TRP 7 -1.358 -7.637 0.180 55 HA TRP 7 HA TRP 7 -3.506 -8.428 1.991 56 HB2 TRP 7 HB2 TRP 7 -3.545 -6.279 0.617 57 HB3 TRP 7 HB1 TRP 7 -3.794 -7.303 -0.789 58 HD1 TRP 7 HD1 TRP 7 -6.173 -8.479 -1.046 59 HE1 TRP 7 HE1 TRP 7 -8.455 -7.997 0.041 60 HE3 TRP 7 HE3 TRP 7 -4.615 -5.502 2.791 61 HZ2 TRP 7 HZ2 TRP 7 -9.459 -6.543 2.236 62 HZ3 TRP 7 HZ3 TRP 7 -6.298 -4.602 4.343 63 HH2 TRP 7 HH2 TRP 7 -8.671 -5.111 4.067 64 H ORN 8 HT1 ORN 8 -2.204 -14.042 -2.462 65 HA ORN 8 HA ORN 8 -3.016 -11.808 -2.148 66 HB2 ORN 8 HB1 ORN 8 -1.161 -11.057 -0.518 67 HB3 ORN 8 HB2 ORN 8 -0.332 -12.530 -0.995 68 HG2 ORN 8 HG1 ORN 8 -1.508 -12.943 1.039 69 HG3 ORN 8 HG2 ORN 8 -2.315 -13.824 -0.260 70 HD2 ORN 8 HD1 ORN 8 -3.922 -12.717 1.236 71 HD3 ORN 8 HD2 ORN 8 -4.021 -12.099 -0.409 72 HE1 ORN 8 HE ORN 8 -2.844 -10.678 1.883 73 HT3 ORN 8 HT3 ORN 8 -2.238 -13.205 -3.929 74 H CYS 9 HN CYS 9 -2.894 -9.660 -2.541 75 HA CYS 9 HA CYS 9 -1.301 -8.694 -4.668 76 HB2 CYS 9 HB2 CYS 9 -3.427 -7.668 -4.229 77 HB3 CYS 9 HB1 CYS 9 -2.970 -7.307 -2.572 78 H GLY 10 HN GLY 10 0.819 -8.249 -4.586 79 HA2 GLY 10 HA2 GLY 10 1.945 -7.370 -2.004 80 HA3 GLY 10 HA1 GLY 10 2.743 -8.559 -3.015 81 H LYS 11 HN LYS 11 1.181 -5.509 -3.876 82 HA LYS 11 HA LYS 11 3.353 -4.700 -5.529 83 HB2 LYS 11 HB2 LYS 11 0.961 -4.048 -5.869 84 HB3 LYS 11 HB1 LYS 11 1.077 -3.032 -4.441 85 HG2 LYS 11 HG2 LYS 11 2.633 -1.584 -5.496 86 HG3 LYS 11 HG1 LYS 11 2.821 -2.684 -6.864 87 HD2 LYS 11 HD2 LYS 11 0.512 -2.313 -7.507 88 HD3 LYS 11 HD1 LYS 11 0.264 -1.274 -6.107 89 HE2 LYS 11 HE2 LYS 11 1.941 0.288 -6.986 90 HE3 LYS 11 HE1 LYS 11 2.160 -0.752 -8.394 91 HZ1 LYS 11 HZ1 LYS 11 -0.101 -0.349 -9.046 92 HZ2 LYS 11 HZ2 LYS 11 0.657 1.142 -8.798 93 HZ3 LYS 11 HZ3 LYS 11 -0.408 0.534 -7.635 94 H ARG 12 HN ARG 12 5.131 -3.526 -5.005 95 HA ARG 12 HA ARG 12 5.365 -2.766 -2.180 96 HB2 ARG 12 HB2 ARG 12 7.767 -3.040 -2.399 97 HB3 ARG 12 HB1 ARG 12 6.942 -4.498 -2.929 98 HG2 ARG 12 HG2 ARG 12 7.292 -3.918 -5.235 99 HG3 ARG 12 HG1 ARG 12 7.990 -2.366 -4.772 100 HD2 ARG 12 HD2 ARG 12 9.804 -3.569 -3.603 101 HD3 ARG 12 HD1 ARG 12 9.116 -5.096 -4.158 102 HE ARG 12 HE ARG 12 9.623 -3.316 -6.320 103 HH11 ARG 12 HH11 ARG 12 11.178 -5.550 -4.123 104 HH12 ARG 12 HH12 ARG 12 12.471 -5.920 -5.220 105 HH21 ARG 12 HH21 ARG 12 12.555 -4.923 -7.285 106 HH22 ARG 12 HH22 ARG 12 11.321 -3.794 -7.758 107 H PHE 13 HN PHE 13 6.325 -0.855 -1.549 108 HA PHE 13 HA PHE 13 6.513 1.223 -3.621 109 HB2 PHE 13 HB2 PHE 13 5.122 1.518 -0.953 110 HB3 PHE 13 HB1 PHE 13 5.248 2.741 -2.214 111 HD1 PHE 13 HD1 PHE 13 3.999 2.493 -4.302 112 HD2 PHE 13 HD2 PHE 13 3.540 -0.236 -1.077 113 HE1 PHE 13 HE1 PHE 13 1.918 1.666 -5.303 114 HE2 PHE 13 HE2 PHE 13 1.454 -1.069 -2.072 115 HZ PHE 13 HZ PHE 13 0.642 -0.116 -4.183 116 H THR 14 HN THR 14 7.759 3.081 -3.001 117 HA THR 14 HA THR 14 9.826 2.451 -1.033 118 HB THR 14 HB THR 14 10.866 4.588 -2.099 119 HG1 THR 14 HG1 THR 14 9.296 3.836 -4.320 120 HG21 THR 14 HG21 THR 14 11.775 2.343 -2.423 121 HG22 THR 14 HG22 THR 14 11.822 3.252 -3.934 122 HG23 THR 14 HG23 THR 14 10.578 2.028 -3.678 123 H ARG 15 HN ARG 15 6.938 4.004 -1.048 124 HA ARG 15 HA ARG 15 7.770 5.741 1.167 125 HB2 ARG 15 HB2 ARG 15 5.758 6.578 -0.930 126 HB3 ARG 15 HB1 ARG 15 6.297 7.531 0.439 127 HG2 ARG 15 HG2 ARG 15 8.620 7.392 -0.606 128 HG3 ARG 15 HG1 ARG 15 7.791 6.824 -2.057 129 HD2 ARG 15 HD2 ARG 15 7.403 9.457 -0.639 130 HD3 ARG 15 HD1 ARG 15 8.094 9.196 -2.235 131 HE ARG 15 HE ARG 15 5.637 8.185 -2.545 132 HH11 ARG 15 HH11 ARG 15 6.772 11.218 -1.209 133 HH12 ARG 15 HH12 ARG 15 5.323 12.085 -1.619 134 HH21 ARG 15 HH21 ARG 15 3.710 9.326 -3.078 135 HH22 ARG 15 HH22 ARG 15 3.598 11.016 -2.673 136 H SER 16 HN SER 16 6.433 5.737 2.884 137 HA SER 16 HA SER 16 4.449 3.760 3.180 138 HB2 SER 16 HB2 SER 16 5.651 4.666 5.111 139 HB3 SER 16 HB1 SER 16 4.955 6.260 4.826 140 HG SER 16 HG SER 16 3.421 3.931 5.361 141 H ASP 17 HN ASP 17 4.336 7.139 2.263 142 HA ASP 17 HA ASP 17 1.593 7.610 2.397 143 HB2 ASP 17 HB2 ASP 17 3.541 8.652 0.327 144 HB3 ASP 17 HB1 ASP 17 1.975 9.347 0.708 145 H GLU 18 HN GLU 18 3.549 6.174 -0.153 146 HA GLU 18 HA GLU 18 1.492 5.913 -2.058 147 HB2 GLU 18 HB2 GLU 18 4.079 4.409 -1.702 148 HB3 GLU 18 HB1 GLU 18 3.019 4.210 -3.090 149 HG2 GLU 18 HG2 GLU 18 4.375 6.761 -2.261 150 HG3 GLU 18 HG1 GLU 18 4.877 5.695 -3.574 151 H LEU 19 HN LEU 19 2.801 3.704 0.387 152 HA LEU 19 HA LEU 19 1.171 1.510 -0.303 153 HB2 LEU 19 HB2 LEU 19 3.169 1.243 1.063 154 HB3 LEU 19 HB1 LEU 19 2.449 2.205 2.339 155 HG LEU 19 HG LEU 19 0.729 0.484 2.686 156 HD11 LEU 19 HD11 LEU 19 2.250 -1.064 0.590 157 HD12 LEU 19 HD12 LEU 19 0.611 -0.429 0.439 158 HD13 LEU 19 HD13 LEU 19 0.959 -1.706 1.604 159 HD21 LEU 19 HD21 LEU 19 3.501 -0.695 2.735 160 HD22 LEU 19 HD22 LEU 19 2.133 -1.140 3.756 161 HD23 LEU 19 HD23 LEU 19 2.882 0.448 3.924 162 H GLN 20 HN GLN 20 0.698 4.183 1.975 163 HA GLN 20 HA GLN 20 -1.721 3.285 3.086 164 HB2 GLN 20 HB2 GLN 20 -0.512 5.122 4.097 165 HB3 GLN 20 HB1 GLN 20 -0.705 6.100 2.650 166 HG2 GLN 20 HG2 GLN 20 -3.146 6.093 3.012 167 HG3 GLN 20 HG1 GLN 20 -2.897 5.191 4.505 168 HE21 GLN 20 HE21 GLN 20 -0.739 7.714 3.421 169 HE22 GLN 20 HE22 GLN 20 -1.145 8.856 4.653 170 H ARG 21 HN ARG 21 -1.093 5.433 0.339 171 HA ARG 21 HA ARG 21 -3.759 5.896 -0.404 172 HB2 ARG 21 HB2 ARG 21 -1.280 5.781 -2.127 173 HB3 ARG 21 HB1 ARG 21 -2.833 6.410 -2.656 174 HG2 ARG 21 HG2 ARG 21 -2.709 8.219 -1.108 175 HG3 ARG 21 HG1 ARG 21 -1.283 7.528 -0.330 176 HD2 ARG 21 HD2 ARG 21 -0.043 7.788 -2.447 177 HD3 ARG 21 HD1 ARG 21 -1.462 8.548 -3.162 178 HE ARG 21 HE ARG 21 -0.831 9.951 -0.836 179 HH11 ARG 21 HH11 ARG 21 0.584 9.291 -3.971 180 HH12 ARG 21 HH12 ARG 21 1.448 10.795 -4.042 181 HH21 ARG 21 HH21 ARG 21 0.315 11.926 -0.913 182 HH22 ARG 21 HH22 ARG 21 1.301 12.296 -2.296 183 H HIS 22 HN HIS 22 -1.462 3.409 -1.408 184 HA HIS 22 HA HIS 22 -3.123 2.085 -3.225 185 HB2 HIS 22 HB2 HIS 22 -0.775 1.634 -3.241 186 HB3 HIS 22 HB1 HIS 22 -0.799 1.128 -1.554 187 HD1 HIS 22 HD1 HIS 22 -1.496 -0.139 -5.027 188 HD2 HIS 22 HD2 HIS 22 -1.802 -1.412 -1.065 189 HE1 HIS 22 HE1 HIS 22 -2.042 -2.627 -5.098 190 H LYS 23 HN LYS 23 -2.636 1.601 0.257 191 HA LYS 23 HA LYS 23 -4.206 -0.648 0.646 192 HB2 LYS 23 HB2 LYS 23 -3.540 1.706 2.366 193 HB3 LYS 23 HB1 LYS 23 -4.703 0.521 2.936 194 HG2 LYS 23 HG2 LYS 23 -2.024 -0.366 1.965 195 HG3 LYS 23 HG1 LYS 23 -2.204 0.304 3.585 196 HD2 LYS 23 HD2 LYS 23 -3.700 -2.076 2.476 197 HD3 LYS 23 HD1 LYS 23 -2.353 -2.138 3.610 198 HE2 LYS 23 HE2 LYS 23 -3.757 -0.724 5.162 199 HE3 LYS 23 HE1 LYS 23 -5.108 -1.011 4.070 200 HZ1 LYS 23 HZ1 LYS 23 -3.573 -3.085 5.538 201 HZ2 LYS 23 HZ2 LYS 23 -4.832 -3.396 4.455 202 HZ3 LYS 23 HZ3 LYS 23 -5.144 -2.565 5.894 203 H ARG 24 HN ARG 24 -5.169 2.653 0.059 204 HA ARG 24 HA ARG 24 -7.831 2.495 0.938 205 HB2 ARG 24 HB2 ARG 24 -6.589 4.166 -1.241 206 HB3 ARG 24 HB1 ARG 24 -8.248 4.358 -0.694 207 HG2 ARG 24 HG2 ARG 24 -7.427 4.871 1.562 208 HG3 ARG 24 HG1 ARG 24 -5.770 4.726 0.974 209 HD2 ARG 24 HD2 ARG 24 -6.164 6.551 -0.602 210 HD3 ARG 24 HD1 ARG 24 -7.829 6.683 -0.041 211 HE ARG 24 HE ARG 24 -6.197 6.960 2.185 212 HH11 ARG 24 HH11 ARG 24 -6.417 10.207 -0.167 213 HH12 ARG 24 HH12 ARG 24 -6.794 8.646 -0.819 214 HH21 ARG 24 HH21 ARG 24 -5.797 10.418 2.037 215 HH22 ARG 24 HH22 ARG 24 -5.711 9.016 3.058 216 H THR 25 HN THR 25 -6.310 1.135 -1.864 217 HA THR 25 HA THR 25 -8.685 0.889 -3.429 218 HB THR 25 HB THR 25 -7.445 -0.627 -4.858 219 HG1 THR 25 HG1 THR 25 -5.248 -0.501 -3.056 220 HG21 THR 25 HG21 THR 25 -5.666 1.620 -3.909 221 HG22 THR 25 HG22 THR 25 -6.962 1.763 -5.095 222 HG23 THR 25 HG23 THR 25 -5.539 0.784 -5.456 223 H HIS 26 HN HIS 26 -7.200 -0.952 -0.890 224 HA HIS 26 HA HIS 26 -8.985 -3.222 -1.302 225 HB2 HIS 26 HB2 HIS 26 -6.891 -2.748 0.829 226 HB3 HIS 26 HB1 HIS 26 -7.795 -4.237 0.602 227 HD1 HIS 26 HD1 HIS 26 -7.364 -5.289 -2.025 228 HD2 HIS 26 HD2 HIS 26 -4.471 -2.851 -0.259 229 HE1 HIS 26 HE1 HIS 26 -5.166 -5.780 -3.219 230 H THR 27 HN THR 27 -8.525 -0.491 0.822 231 HA THR 27 HA THR 27 -10.673 -1.446 2.576 232 HB THR 27 HB THR 27 -9.847 0.382 4.118 233 HG1 THR 27 HG1 THR 27 -7.688 0.388 2.244 234 HG21 THR 27 HG21 THR 27 -7.879 -0.922 4.862 235 HG22 THR 27 HG22 THR 27 -7.941 -1.831 3.351 236 HG23 THR 27 HG23 THR 27 -9.270 -1.946 4.506 237 H GLY 28 HN GLY 28 -11.217 -0.318 -0.005 238 HA2 GLY 28 HA2 GLY 28 -12.376 2.297 0.609 239 HA3 GLY 28 HA1 GLY 28 -12.308 1.539 -0.977 240 H GLU 29 HN GLU 29 -13.364 -0.038 1.946 241 HA GLU 29 HA GLU 29 -16.089 -0.203 0.843 242 HB2 GLU 29 HB2 GLU 29 -14.691 -2.329 0.800 243 HB3 GLU 29 HB1 GLU 29 -14.725 -2.289 2.557 244 HG2 GLU 29 HG2 GLU 29 -17.151 -2.466 2.526 245 HG3 GLU 29 HG1 GLU 29 -17.133 -2.487 0.764 246 H LYS 30 HN LYS 30 -14.733 1.644 2.787 247 HA LYS 30 HA LYS 30 -16.382 1.108 5.162 248 HB2 LYS 30 HB2 LYS 30 -13.912 1.318 5.521 249 HB3 LYS 30 HB1 LYS 30 -14.008 2.969 4.921 250 HG2 LYS 30 HG2 LYS 30 -15.569 3.504 6.758 251 HG3 LYS 30 HG1 LYS 30 -15.346 1.869 7.382 252 HD2 LYS 30 HD2 LYS 30 -12.928 2.323 7.604 253 HD3 LYS 30 HD1 LYS 30 -13.215 3.981 7.070 254 HE2 LYS 30 HE2 LYS 30 -14.361 2.668 9.530 255 HE3 LYS 30 HE1 LYS 30 -13.077 3.872 9.495 256 HZ1 LYS 30 HZ1 LYS 30 -15.855 4.332 8.558 257 HZ2 LYS 30 HZ2 LYS 30 -14.621 5.484 8.631 258 HZ3 LYS 30 HZ3 LYS 30 -15.243 4.821 10.056 259 HN1 NH2 31 HN1 NH2 31 -18.286 1.987 4.464 260 HN2 NH2 31 HN2 NH2 31 -18.497 3.665 4.117 Start of MODEL 8 1 H1 ARG 1 HT1 ARG 1 14.438 -1.031 3.055 2 H2 ARG 1 HT2 ARG 1 14.614 -1.805 4.545 3 H3 ARG 1 HT3 ARG 1 13.601 -0.459 4.405 4 HA ARG 1 HA ARG 1 13.187 -3.050 3.047 5 HB2 ARG 1 HB2 ARG 1 11.331 -3.383 4.603 6 HB3 ARG 1 HB1 ARG 1 12.839 -3.205 5.488 7 HG2 ARG 1 HG2 ARG 1 12.284 -0.977 6.133 8 HG3 ARG 1 HG1 ARG 1 10.883 -0.954 5.060 9 HD2 ARG 1 HD2 ARG 1 9.875 -2.771 6.418 10 HD3 ARG 1 HD1 ARG 1 11.254 -2.679 7.511 11 HE ARG 1 HE ARG 1 10.479 -0.215 7.714 12 HH11 ARG 1 HH11 ARG 1 7.078 -2.275 8.288 13 HH12 ARG 1 HH12 ARG 1 8.368 -2.996 7.381 14 HH21 ARG 1 HH21 ARG 1 8.768 0.733 8.888 15 HH22 ARG 1 HH22 ARG 1 7.301 -0.162 9.136 16 HA PRO 2 HA PRO 2 10.404 -0.510 0.618 17 HB2 PRO 2 HB2 PRO 2 9.283 -2.454 -0.854 18 HB3 PRO 2 HB1 PRO 2 10.952 -1.936 -1.127 19 HG2 PRO 2 HG2 PRO 2 9.925 -4.332 0.336 20 HG3 PRO 2 HG1 PRO 2 11.309 -4.200 -0.764 21 HD2 PRO 2 HD2 PRO 2 11.513 -4.197 1.981 22 HD3 PRO 2 HD1 PRO 2 12.707 -3.462 0.894 23 H PHE 3 HN PHE 3 8.252 0.028 0.707 24 HA PHE 3 HA PHE 3 6.719 -1.164 2.845 25 HB2 PHE 3 HB2 PHE 3 6.103 1.121 0.957 26 HB3 PHE 3 HB1 PHE 3 5.090 0.641 2.312 27 HD1 PHE 3 HD1 PHE 3 8.064 2.423 1.284 28 HD2 PHE 3 HD2 PHE 3 5.912 0.896 4.621 29 HE1 PHE 3 HE1 PHE 3 9.383 3.857 2.787 30 HE2 PHE 3 HE2 PHE 3 7.228 2.326 6.128 31 HZ PHE 3 HZ PHE 3 8.966 3.808 5.211 32 H NLE 4 HN NLE 4 6.160 -3.179 2.183 33 HA NLE 4 HA NLE 4 5.011 -3.530 -0.481 34 HB2 NLE 4 HB1 NLE 4 5.971 -5.576 1.525 35 HB3 NLE 4 HB2 NLE 4 6.915 -4.959 0.179 36 HG2 NLE 4 HG1 NLE 4 5.310 -5.931 -1.390 37 HG3 NLE 4 HG2 NLE 4 4.371 -6.557 -0.032 38 HD2 NLE 4 HD1 NLE 4 6.274 -7.919 0.673 39 HD3 NLE 4 HD2 NLE 4 7.235 -7.280 -0.670 40 HE1 NLE 4 HE1 NLE 4 6.318 -9.470 -1.220 41 HE2 NLE 4 HE2 NLE 4 5.628 -8.221 -2.257 42 HE3 NLE 4 HE3 NLE 4 4.687 -8.873 -0.914 43 H CYS 5 HN CYS 5 2.946 -3.986 -0.813 44 HA CYS 5 HA CYS 5 1.071 -4.109 1.327 45 HB2 CYS 5 HB2 CYS 5 0.422 -3.186 -0.838 46 HB3 CYS 5 HB1 CYS 5 0.759 -4.725 -1.619 47 H THR 6 HN THR 6 0.116 -5.857 2.258 48 HA THR 6 HA THR 6 0.945 -8.516 1.324 49 HB THR 6 HB THR 6 0.849 -9.149 3.817 50 HG1 THR 6 HG1 THR 6 0.257 -7.501 5.017 51 HG21 THR 6 HG21 THR 6 3.056 -7.345 2.819 52 HG22 THR 6 HG22 THR 6 2.929 -9.080 2.533 53 HG23 THR 6 HG23 THR 6 3.180 -8.473 4.169 54 H TRP 7 HN TRP 7 -1.386 -7.493 0.438 55 HA TRP 7 HA TRP 7 -3.515 -8.352 2.234 56 HB2 TRP 7 HB2 TRP 7 -3.562 -6.182 0.856 57 HB3 TRP 7 HB1 TRP 7 -3.873 -7.219 -0.529 58 HD1 TRP 7 HD1 TRP 7 -6.211 -8.672 -0.431 59 HE1 TRP 7 HE1 TRP 7 -8.470 -8.058 0.640 60 HE3 TRP 7 HE3 TRP 7 -4.619 -4.988 2.716 61 HZ2 TRP 7 HZ2 TRP 7 -9.443 -6.239 2.575 62 HZ3 TRP 7 HZ3 TRP 7 -6.271 -3.852 4.143 63 HH2 TRP 7 HH2 TRP 7 -8.634 -4.464 4.071 64 H ORN 8 HT1 ORN 8 -2.147 -13.399 -3.672 65 HA ORN 8 HA ORN 8 -3.003 -11.937 -1.993 66 HB2 ORN 8 HB1 ORN 8 -1.196 -11.017 -0.378 67 HB3 ORN 8 HB2 ORN 8 -0.338 -12.509 -0.729 68 HG2 ORN 8 HG1 ORN 8 -1.552 -12.822 1.288 69 HG3 ORN 8 HG2 ORN 8 -2.356 -13.762 0.031 70 HD2 ORN 8 HD1 ORN 8 -3.998 -12.604 1.397 71 HD3 ORN 8 HD2 ORN 8 -4.010 -11.970 -0.246 72 HE1 ORN 8 HE ORN 8 -2.877 -10.593 2.096 73 HT3 ORN 8 HT3 ORN 8 -0.667 -13.527 -2.865 74 H CYS 9 HN CYS 9 -2.848 -9.744 -2.278 75 HA CYS 9 HA CYS 9 -1.363 -8.772 -4.489 76 HB2 CYS 9 HB2 CYS 9 -3.500 -7.791 -3.909 77 HB3 CYS 9 HB1 CYS 9 -2.916 -7.374 -2.305 78 H GLY 10 HN GLY 10 0.752 -8.269 -4.492 79 HA2 GLY 10 HA2 GLY 10 1.957 -7.369 -1.962 80 HA3 GLY 10 HA1 GLY 10 2.696 -8.650 -2.907 81 H LYS 11 HN LYS 11 1.394 -5.408 -3.496 82 HA LYS 11 HA LYS 11 3.493 -4.841 -5.408 83 HB2 LYS 11 HB2 LYS 11 1.068 -4.115 -5.638 84 HB3 LYS 11 HB1 LYS 11 1.372 -2.967 -4.347 85 HG2 LYS 11 HG2 LYS 11 2.792 -1.676 -5.667 86 HG3 LYS 11 HG1 LYS 11 3.038 -2.978 -6.837 87 HD2 LYS 11 HD2 LYS 11 0.658 -2.805 -7.476 88 HD3 LYS 11 HD1 LYS 11 0.482 -1.442 -6.374 89 HE2 LYS 11 HE2 LYS 11 2.450 -1.494 -8.649 90 HE3 LYS 11 HE1 LYS 11 0.814 -0.860 -8.802 91 HZ1 LYS 11 HZ1 LYS 11 1.328 0.749 -7.067 92 HZ2 LYS 11 HZ2 LYS 11 2.387 0.901 -8.374 93 HZ3 LYS 11 HZ3 LYS 11 2.905 0.149 -6.953 94 H ARG 12 HN ARG 12 5.264 -3.590 -5.035 95 HA ARG 12 HA ARG 12 5.750 -2.898 -2.224 96 HB2 ARG 12 HB2 ARG 12 7.651 -3.398 -4.518 97 HB3 ARG 12 HB1 ARG 12 8.163 -2.842 -2.930 98 HG2 ARG 12 HG2 ARG 12 7.321 -4.867 -1.913 99 HG3 ARG 12 HG1 ARG 12 6.703 -5.417 -3.471 100 HD2 ARG 12 HD2 ARG 12 8.947 -5.558 -4.358 101 HD3 ARG 12 HD1 ARG 12 9.608 -4.862 -2.880 102 HE ARG 12 HE ARG 12 9.075 -6.877 -1.732 103 HH11 ARG 12 HH11 ARG 12 8.604 -7.048 -5.202 104 HH12 ARG 12 HH12 ARG 12 8.654 -8.782 -5.244 105 HH21 ARG 12 HH21 ARG 12 8.965 -9.976 -3.311 106 HH22 ARG 12 HH22 ARG 12 9.159 -9.155 -1.796 107 H PHE 13 HN PHE 13 6.193 -0.882 -1.568 108 HA PHE 13 HA PHE 13 6.316 1.220 -3.627 109 HB2 PHE 13 HB2 PHE 13 4.974 1.359 -0.917 110 HB3 PHE 13 HB1 PHE 13 5.053 2.663 -2.100 111 HD1 PHE 13 HD1 PHE 13 3.768 2.561 -4.147 112 HD2 PHE 13 HD2 PHE 13 3.491 -0.489 -1.205 113 HE1 PHE 13 HE1 PHE 13 1.692 1.762 -5.185 114 HE2 PHE 13 HE2 PHE 13 1.410 -1.295 -2.233 115 HZ PHE 13 HZ PHE 13 0.568 -0.246 -4.277 116 H THR 14 HN THR 14 7.584 3.028 -3.165 117 HA THR 14 HA THR 14 9.824 2.491 -1.398 118 HB THR 14 HB THR 14 9.438 4.915 -3.160 119 HG1 THR 14 HG1 THR 14 10.476 2.345 -3.864 120 HG21 THR 14 HG21 THR 14 11.885 4.890 -3.247 121 HG22 THR 14 HG22 THR 14 11.915 3.450 -2.232 122 HG23 THR 14 HG23 THR 14 11.321 4.976 -1.578 123 H ARG 15 HN ARG 15 6.875 4.141 -1.301 124 HA ARG 15 HA ARG 15 7.762 5.693 1.025 125 HB2 ARG 15 HB2 ARG 15 6.003 6.671 -1.230 126 HB3 ARG 15 HB1 ARG 15 6.175 7.510 0.305 127 HG2 ARG 15 HG2 ARG 15 8.581 7.757 -0.115 128 HG3 ARG 15 HG1 ARG 15 8.378 6.949 -1.671 129 HD2 ARG 15 HD2 ARG 15 6.988 9.504 -0.868 130 HD3 ARG 15 HD1 ARG 15 8.458 9.423 -1.836 131 HE ARG 15 HE ARG 15 6.698 7.838 -3.176 132 HH11 ARG 15 HH11 ARG 15 6.624 11.149 -2.041 133 HH12 ARG 15 HH12 ARG 15 5.631 11.710 -3.348 134 HH21 ARG 15 HH21 ARG 15 5.409 8.576 -4.911 135 HH22 ARG 15 HH22 ARG 15 4.943 10.245 -4.983 136 H SER 16 HN SER 16 6.463 5.666 2.739 137 HA SER 16 HA SER 16 4.556 3.605 2.976 138 HB2 SER 16 HB2 SER 16 5.922 4.397 4.867 139 HB3 SER 16 HB1 SER 16 5.076 5.941 4.832 140 HG SER 16 HG SER 16 3.903 4.910 6.271 141 H ASP 17 HN ASP 17 4.254 7.050 2.376 142 HA ASP 17 HA ASP 17 1.473 7.283 2.777 143 HB2 ASP 17 HB2 ASP 17 3.380 8.852 1.043 144 HB3 ASP 17 HB1 ASP 17 1.678 9.254 1.184 145 H GLU 18 HN GLU 18 3.401 6.192 0.080 146 HA GLU 18 HA GLU 18 1.216 6.090 -1.761 147 HB2 GLU 18 HB2 GLU 18 4.014 4.984 -1.832 148 HB3 GLU 18 HB1 GLU 18 2.851 4.689 -3.117 149 HG2 GLU 18 HG2 GLU 18 3.815 7.387 -2.198 150 HG3 GLU 18 HG1 GLU 18 4.330 6.536 -3.658 151 H LEU 19 HN LEU 19 2.814 3.805 0.407 152 HA LEU 19 HA LEU 19 1.366 1.527 -0.407 153 HB2 LEU 19 HB2 LEU 19 3.294 1.272 1.009 154 HB3 LEU 19 HB1 LEU 19 2.559 2.245 2.266 155 HG LEU 19 HG LEU 19 0.831 0.499 2.585 156 HD11 LEU 19 HD11 LEU 19 2.502 -1.062 0.621 157 HD12 LEU 19 HD12 LEU 19 0.850 -0.491 0.372 158 HD13 LEU 19 HD13 LEU 19 1.187 -1.717 1.595 159 HD21 LEU 19 HD21 LEU 19 2.941 0.585 3.917 160 HD22 LEU 19 HD22 LEU 19 3.615 -0.623 2.820 161 HD23 LEU 19 HD23 LEU 19 2.209 -1.015 3.805 162 H GLN 20 HN GLN 20 0.698 3.945 2.120 163 HA GLN 20 HA GLN 20 -1.755 2.858 2.967 164 HB2 GLN 20 HB2 GLN 20 -0.635 4.520 4.311 165 HB3 GLN 20 HB1 GLN 20 -0.735 5.705 3.015 166 HG2 GLN 20 HG2 GLN 20 -3.126 5.823 3.245 167 HG3 GLN 20 HG1 GLN 20 -3.110 4.523 4.433 168 HE21 GLN 20 HE21 GLN 20 -4.079 7.289 4.624 169 HE22 GLN 20 HE22 GLN 20 -3.247 7.973 5.977 170 H ARG 21 HN ARG 21 -0.985 5.312 0.554 171 HA ARG 21 HA ARG 21 -3.483 5.967 -0.425 172 HB2 ARG 21 HB2 ARG 21 -1.354 6.972 -1.171 173 HB3 ARG 21 HB1 ARG 21 -0.942 5.480 -1.993 174 HG2 ARG 21 HG2 ARG 21 -2.874 5.787 -3.479 175 HG3 ARG 21 HG1 ARG 21 -3.218 7.321 -2.675 176 HD2 ARG 21 HD2 ARG 21 -0.957 8.109 -3.301 177 HD3 ARG 21 HD1 ARG 21 -0.705 6.603 -4.180 178 HE ARG 21 HE ARG 21 -3.058 7.986 -5.021 179 HH11 ARG 21 HH11 ARG 21 0.425 7.821 -5.409 180 HH12 ARG 21 HH12 ARG 21 0.400 8.567 -6.976 181 HH21 ARG 21 HH21 ARG 21 -3.084 8.980 -7.071 182 HH22 ARG 21 HH22 ARG 21 -1.593 9.233 -7.920 183 H HIS 22 HN HIS 22 -1.353 3.360 -1.531 184 HA HIS 22 HA HIS 22 -3.081 2.144 -3.331 185 HB2 HIS 22 HB2 HIS 22 -0.787 1.547 -3.372 186 HB3 HIS 22 HB1 HIS 22 -0.791 1.099 -1.670 187 HD1 HIS 22 HD1 HIS 22 -1.627 -0.251 -5.082 188 HD2 HIS 22 HD2 HIS 22 -1.790 -1.417 -1.082 189 HE1 HIS 22 HE1 HIS 22 -2.192 -2.738 -5.065 190 H LYS 23 HN LYS 23 -2.637 1.534 0.139 191 HA LYS 23 HA LYS 23 -4.297 -0.680 0.393 192 HB2 LYS 23 HB2 LYS 23 -3.649 1.522 2.339 193 HB3 LYS 23 HB1 LYS 23 -4.615 0.122 2.779 194 HG2 LYS 23 HG2 LYS 23 -1.797 -0.003 1.731 195 HG3 LYS 23 HG1 LYS 23 -2.251 -0.073 3.434 196 HD2 LYS 23 HD2 LYS 23 -3.606 -2.085 2.947 197 HD3 LYS 23 HD1 LYS 23 -3.030 -2.034 1.281 198 HE2 LYS 23 HE2 LYS 23 -1.723 -3.625 2.552 199 HE3 LYS 23 HE1 LYS 23 -0.719 -2.248 2.097 200 HZ1 LYS 23 HZ1 LYS 23 -1.058 -1.335 4.324 201 HZ2 LYS 23 HZ2 LYS 23 -0.337 -2.862 4.387 202 HZ3 LYS 23 HZ3 LYS 23 -1.977 -2.689 4.750 203 H ARG 24 HN ARG 24 -5.114 2.699 0.066 204 HA ARG 24 HA ARG 24 -7.783 2.500 0.997 205 HB2 ARG 24 HB2 ARG 24 -6.415 4.460 -0.825 206 HB3 ARG 24 HB1 ARG 24 -8.123 4.592 -0.432 207 HG2 ARG 24 HG2 ARG 24 -7.541 4.721 1.953 208 HG3 ARG 24 HG1 ARG 24 -5.832 4.662 1.518 209 HD2 ARG 24 HD2 ARG 24 -6.599 6.962 1.921 210 HD3 ARG 24 HD1 ARG 24 -6.054 6.729 0.262 211 HE ARG 24 HE ARG 24 -8.584 6.386 -0.160 212 HH11 ARG 24 HH11 ARG 24 -8.488 9.774 1.994 213 HH12 ARG 24 HH12 ARG 24 -7.199 8.627 2.150 214 HH21 ARG 24 HH21 ARG 24 -10.253 9.346 0.572 215 HH22 ARG 24 HH22 ARG 24 -10.284 7.879 -0.356 216 H THR 25 HN THR 25 -6.372 1.147 -1.746 217 HA THR 25 HA THR 25 -8.796 1.173 -3.326 218 HB THR 25 HB THR 25 -6.356 1.025 -4.252 219 HG1 THR 25 HG1 THR 25 -8.146 0.893 -5.613 220 HG21 THR 25 HG21 THR 25 -5.627 -1.283 -4.719 221 HG22 THR 25 HG22 THR 25 -6.931 -1.888 -3.697 222 HG23 THR 25 HG23 THR 25 -5.631 -0.930 -2.991 223 H HIS 26 HN HIS 26 -7.240 -0.831 -0.950 224 HA HIS 26 HA HIS 26 -8.959 -3.107 -1.437 225 HB2 HIS 26 HB2 HIS 26 -6.981 -2.512 0.775 226 HB3 HIS 26 HB1 HIS 26 -7.905 -4.003 0.661 227 HD1 HIS 26 HD1 HIS 26 -7.439 -5.311 -1.817 228 HD2 HIS 26 HD2 HIS 26 -4.556 -2.700 -0.314 229 HE1 HIS 26 HE1 HIS 26 -5.241 -5.913 -2.962 230 H THR 27 HN THR 27 -8.567 -0.572 0.993 231 HA THR 27 HA THR 27 -11.392 -0.533 1.462 232 HB THR 27 HB THR 27 -10.656 -2.415 2.934 233 HG1 THR 27 HG1 THR 27 -12.485 -1.369 3.599 234 HG21 THR 27 HG21 THR 27 -9.397 -1.902 4.976 235 HG22 THR 27 HG22 THR 27 -9.155 -0.250 4.409 236 HG23 THR 27 HG23 THR 27 -8.431 -1.596 3.530 237 H GLY 28 HN GLY 28 -12.046 1.357 2.559 238 HA2 GLY 28 HA2 GLY 28 -11.067 3.331 3.867 239 HA3 GLY 28 HA1 GLY 28 -9.950 3.423 2.512 240 H GLU 29 HN GLU 29 -13.439 2.877 2.752 241 HA GLU 29 HA GLU 29 -13.891 4.563 0.452 242 HB2 GLU 29 HB2 GLU 29 -15.813 3.032 2.218 243 HB3 GLU 29 HB1 GLU 29 -16.265 3.885 0.752 244 HG2 GLU 29 HG2 GLU 29 -14.893 2.409 -0.578 245 HG3 GLU 29 HG1 GLU 29 -14.321 1.589 0.872 246 H LYS 30 HN LYS 30 -13.005 6.452 1.635 247 HA LYS 30 HA LYS 30 -14.451 7.570 3.830 248 HB2 LYS 30 HB2 LYS 30 -12.431 8.860 1.984 249 HB3 LYS 30 HB1 LYS 30 -12.987 9.521 3.513 250 HG2 LYS 30 HG2 LYS 30 -11.426 6.972 3.139 251 HG3 LYS 30 HG1 LYS 30 -10.799 8.503 3.749 252 HD2 LYS 30 HD2 LYS 30 -12.954 6.842 5.058 253 HD3 LYS 30 HD1 LYS 30 -11.266 6.907 5.560 254 HE2 LYS 30 HE2 LYS 30 -11.508 9.309 6.008 255 HE3 LYS 30 HE1 LYS 30 -13.204 9.218 5.533 256 HZ1 LYS 30 HZ1 LYS 30 -13.559 7.635 7.347 257 HZ2 LYS 30 HZ2 LYS 30 -13.011 9.128 7.911 258 HZ3 LYS 30 HZ3 LYS 30 -11.947 7.815 7.830 259 HN1 NH2 31 HN1 NH2 31 -16.558 7.814 3.213 260 HN2 NH2 31 HN2 NH2 31 -17.086 8.968 2.035 Start of MODEL 9 1 H1 ARG 1 HT1 ARG 1 13.207 0.645 4.101 2 H2 ARG 1 HT2 ARG 1 14.236 -0.034 2.947 3 H3 ARG 1 HT3 ARG 1 14.385 -0.474 4.571 4 HA ARG 1 HA ARG 1 13.289 -2.188 3.269 5 HB2 ARG 1 HB2 ARG 1 11.331 -2.482 4.727 6 HB3 ARG 1 HB1 ARG 1 12.733 -1.967 5.651 7 HG2 ARG 1 HG2 ARG 1 11.883 0.250 5.860 8 HG3 ARG 1 HG1 ARG 1 10.589 -0.080 4.708 9 HD2 ARG 1 HD2 ARG 1 9.602 -1.684 6.252 10 HD3 ARG 1 HD1 ARG 1 10.911 -1.408 7.398 11 HE ARG 1 HE ARG 1 10.036 1.006 7.340 12 HH11 ARG 1 HH11 ARG 1 6.623 -1.081 7.709 13 HH12 ARG 1 HH12 ARG 1 8.007 -1.829 6.977 14 HH21 ARG 1 HH21 ARG 1 8.199 1.996 8.280 15 HH22 ARG 1 HH22 ARG 1 6.725 1.094 8.426 16 HA PRO 2 HA PRO 2 10.406 -0.647 0.213 17 HB2 PRO 2 HB2 PRO 2 9.651 -3.001 -0.846 18 HB3 PRO 2 HB1 PRO 2 11.248 -2.307 -1.161 19 HG2 PRO 2 HG2 PRO 2 10.462 -4.488 0.726 20 HG3 PRO 2 HG1 PRO 2 11.899 -4.359 -0.304 21 HD2 PRO 2 HD2 PRO 2 11.856 -3.781 2.394 22 HD3 PRO 2 HD1 PRO 2 13.038 -3.119 1.248 23 H PHE 3 HN PHE 3 8.297 -0.138 0.395 24 HA PHE 3 HA PHE 3 6.824 -1.295 2.599 25 HB2 PHE 3 HB2 PHE 3 6.155 0.976 0.717 26 HB3 PHE 3 HB1 PHE 3 5.178 0.499 2.101 27 HD1 PHE 3 HD1 PHE 3 8.112 2.290 0.993 28 HD2 PHE 3 HD2 PHE 3 6.086 0.711 4.382 29 HE1 PHE 3 HE1 PHE 3 9.490 3.696 2.466 30 HE2 PHE 3 HE2 PHE 3 7.459 2.116 5.861 31 HZ PHE 3 HZ PHE 3 9.166 3.610 4.903 32 H NLE 4 HN NLE 4 6.158 -3.271 2.082 33 HA NLE 4 HA NLE 4 4.984 -3.783 -0.542 34 HB2 NLE 4 HB1 NLE 4 5.733 -5.703 1.671 35 HB3 NLE 4 HB2 NLE 4 6.785 -5.258 0.338 36 HG2 NLE 4 HG1 NLE 4 5.186 -6.244 -1.241 37 HG3 NLE 4 HG2 NLE 4 4.158 -6.713 0.116 38 HD2 NLE 4 HD1 NLE 4 5.945 -8.119 1.004 39 HD3 NLE 4 HD2 NLE 4 7.001 -7.636 -0.332 40 HE1 NLE 4 HE1 NLE 4 4.385 -9.114 -0.579 41 HE2 NLE 4 HE2 NLE 4 5.993 -9.810 -0.772 42 HE3 NLE 4 HE3 NLE 4 5.407 -8.608 -1.922 43 H CYS 5 HN CYS 5 2.883 -4.118 -0.856 44 HA CYS 5 HA CYS 5 0.957 -3.781 1.172 45 HB2 CYS 5 HB2 CYS 5 0.376 -3.303 -1.121 46 HB3 CYS 5 HB1 CYS 5 0.724 -4.959 -1.600 47 H THR 6 HN THR 6 -0.290 -5.244 2.282 48 HA THR 6 HA THR 6 0.711 -8.006 2.266 49 HB THR 6 HB THR 6 -0.053 -7.958 4.724 50 HG1 THR 6 HG1 THR 6 -0.685 -6.082 5.491 51 HG21 THR 6 HG21 THR 6 2.293 -8.062 4.072 52 HG22 THR 6 HG22 THR 6 2.089 -6.978 5.448 53 HG23 THR 6 HG23 THR 6 2.320 -6.315 3.831 54 H TRP 7 HN TRP 7 -1.530 -6.932 0.735 55 HA TRP 7 HA TRP 7 -3.809 -8.195 2.083 56 HB2 TRP 7 HB2 TRP 7 -3.832 -5.794 1.012 57 HB3 TRP 7 HB1 TRP 7 -4.049 -6.682 -0.487 58 HD1 TRP 7 HD1 TRP 7 -6.299 -8.316 -0.564 59 HE1 TRP 7 HE1 TRP 7 -8.617 -7.913 0.488 60 HE3 TRP 7 HE3 TRP 7 -5.004 -4.776 2.866 61 HZ2 TRP 7 HZ2 TRP 7 -9.740 -6.291 2.512 62 HZ3 TRP 7 HZ3 TRP 7 -6.755 -3.838 4.323 63 HH2 TRP 7 HH2 TRP 7 -9.073 -4.581 4.145 64 H ORN 8 HT1 ORN 8 -0.987 -13.331 -4.366 65 HA ORN 8 HA ORN 8 -3.123 -11.974 -2.841 66 HB2 ORN 8 HB1 ORN 8 -0.368 -12.905 -1.996 67 HB3 ORN 8 HB2 ORN 8 -1.900 -13.566 -1.445 68 HG2 ORN 8 HG1 ORN 8 -1.000 -10.735 -0.966 69 HG3 ORN 8 HG2 ORN 8 -0.817 -12.057 0.188 70 HD2 ORN 8 HD1 ORN 8 -3.133 -12.261 0.500 71 HD3 ORN 8 HD2 ORN 8 -3.497 -11.342 -0.958 72 HE1 ORN 8 HE ORN 8 -2.639 -10.236 1.611 73 HT3 ORN 8 HT3 ORN 8 -2.409 -14.060 -3.811 74 H CYS 9 HN CYS 9 -2.911 -9.788 -2.666 75 HA CYS 9 HA CYS 9 -1.249 -8.498 -4.609 76 HB2 CYS 9 HB2 CYS 9 -3.537 -7.721 -4.087 77 HB3 CYS 9 HB1 CYS 9 -3.013 -7.310 -2.459 78 H GLY 10 HN GLY 10 0.792 -7.927 -4.303 79 HA2 GLY 10 HA2 GLY 10 1.653 -6.995 -1.672 80 HA3 GLY 10 HA1 GLY 10 2.484 -8.377 -2.363 81 H LYS 11 HN LYS 11 1.316 -5.332 -3.796 82 HA LYS 11 HA LYS 11 3.691 -4.917 -5.287 83 HB2 LYS 11 HB2 LYS 11 1.354 -3.161 -4.588 84 HB3 LYS 11 HB1 LYS 11 2.757 -2.497 -5.415 85 HG2 LYS 11 HG2 LYS 11 2.440 -4.209 -7.191 86 HG3 LYS 11 HG1 LYS 11 0.944 -4.690 -6.388 87 HD2 LYS 11 HD2 LYS 11 -0.026 -2.536 -6.739 88 HD3 LYS 11 HD1 LYS 11 1.508 -1.880 -7.313 89 HE2 LYS 11 HE2 LYS 11 0.047 -2.302 -9.193 90 HE3 LYS 11 HE1 LYS 11 1.413 -3.411 -9.241 91 HZ1 LYS 11 HZ1 LYS 11 -1.293 -4.083 -8.224 92 HZ2 LYS 11 HZ2 LYS 11 0.014 -5.147 -8.349 93 HZ3 LYS 11 HZ3 LYS 11 -0.689 -4.506 -9.744 94 H ARG 12 HN ARG 12 5.433 -3.576 -4.930 95 HA ARG 12 HA ARG 12 5.807 -2.792 -2.122 96 HB2 ARG 12 HB2 ARG 12 7.867 -3.521 -4.212 97 HB3 ARG 12 HB1 ARG 12 8.243 -2.976 -2.583 98 HG2 ARG 12 HG2 ARG 12 7.050 -4.929 -1.683 99 HG3 ARG 12 HG1 ARG 12 6.755 -5.484 -3.330 100 HD2 ARG 12 HD2 ARG 12 9.155 -5.665 -3.712 101 HD3 ARG 12 HD1 ARG 12 9.472 -5.057 -2.086 102 HE ARG 12 HE ARG 12 7.845 -7.462 -2.305 103 HH11 ARG 12 HH11 ARG 12 11.019 -6.098 -1.752 104 HH12 ARG 12 HH12 ARG 12 11.599 -7.475 -0.876 105 HH21 ARG 12 HH21 ARG 12 10.224 -9.292 -0.534 106 HH22 ARG 12 HH22 ARG 12 8.609 -9.284 -1.161 107 H PHE 13 HN PHE 13 6.198 -0.767 -1.615 108 HA PHE 13 HA PHE 13 6.500 1.189 -3.796 109 HB2 PHE 13 HB2 PHE 13 5.081 1.519 -1.140 110 HB3 PHE 13 HB1 PHE 13 5.189 2.728 -2.418 111 HD1 PHE 13 HD1 PHE 13 3.972 2.419 -4.522 112 HD2 PHE 13 HD2 PHE 13 3.540 -0.287 -1.272 113 HE1 PHE 13 HE1 PHE 13 1.915 1.536 -5.540 114 HE2 PHE 13 HE2 PHE 13 1.481 -1.174 -2.280 115 HZ PHE 13 HZ PHE 13 0.690 -0.294 -4.434 116 H THR 14 HN THR 14 7.436 3.313 -2.965 117 HA THR 14 HA THR 14 9.809 2.647 -1.381 118 HB THR 14 HB THR 14 10.575 4.948 -2.297 119 HG1 THR 14 HG1 THR 14 8.136 4.903 -3.301 120 HG21 THR 14 HG21 THR 14 10.217 2.587 -4.145 121 HG22 THR 14 HG22 THR 14 11.539 2.817 -3.004 122 HG23 THR 14 HG23 THR 14 11.361 3.905 -4.378 123 H ARG 15 HN ARG 15 6.888 4.391 -1.155 124 HA ARG 15 HA ARG 15 7.855 5.641 1.325 125 HB2 ARG 15 HB2 ARG 15 5.953 6.964 -0.621 126 HB3 ARG 15 HB1 ARG 15 6.586 7.660 0.862 127 HG2 ARG 15 HG2 ARG 15 8.846 7.608 -0.102 128 HG3 ARG 15 HG1 ARG 15 8.174 6.972 -1.603 129 HD2 ARG 15 HD2 ARG 15 8.488 9.332 -1.858 130 HD3 ARG 15 HD1 ARG 15 6.759 9.012 -1.758 131 HE ARG 15 HE ARG 15 7.673 9.578 0.816 132 HH11 ARG 15 HH11 ARG 15 7.260 11.211 -2.257 133 HH12 ARG 15 HH12 ARG 15 7.073 12.779 -1.541 134 HH21 ARG 15 HH21 ARG 15 7.417 11.638 1.758 135 HH22 ARG 15 HH22 ARG 15 7.159 13.022 0.747 136 H SER 16 HN SER 16 6.425 5.670 3.012 137 HA SER 16 HA SER 16 4.534 3.639 3.200 138 HB2 SER 16 HB2 SER 16 4.639 6.143 4.899 139 HB3 SER 16 HB1 SER 16 3.951 4.583 5.348 140 HG SER 16 HG SER 16 6.618 5.384 5.188 141 H ASP 17 HN ASP 17 4.158 7.003 2.281 142 HA ASP 17 HA ASP 17 1.342 7.129 2.491 143 HB2 ASP 17 HB2 ASP 17 2.782 9.135 2.348 144 HB3 ASP 17 HB1 ASP 17 3.149 8.735 0.676 145 H GLU 18 HN GLU 18 3.512 6.150 -0.096 146 HA GLU 18 HA GLU 18 1.626 5.882 -2.162 147 HB2 GLU 18 HB2 GLU 18 4.127 4.275 -1.621 148 HB3 GLU 18 HB1 GLU 18 3.217 4.221 -3.121 149 HG2 GLU 18 HG2 GLU 18 3.720 6.604 -3.470 150 HG3 GLU 18 HG1 GLU 18 4.685 6.587 -1.994 151 H LEU 19 HN LEU 19 2.806 3.636 0.285 152 HA LEU 19 HA LEU 19 1.211 1.445 -0.510 153 HB2 LEU 19 HB2 LEU 19 3.189 1.108 0.821 154 HB3 LEU 19 HB1 LEU 19 2.540 2.097 2.112 155 HG LEU 19 HG LEU 19 0.801 0.422 2.544 156 HD11 LEU 19 HD11 LEU 19 0.898 -1.760 1.455 157 HD12 LEU 19 HD12 LEU 19 2.193 -1.190 0.405 158 HD13 LEU 19 HD13 LEU 19 0.582 -0.480 0.286 159 HD21 LEU 19 HD21 LEU 19 2.992 0.332 3.693 160 HD22 LEU 19 HD22 LEU 19 3.553 -0.810 2.470 161 HD23 LEU 19 HD23 LEU 19 2.219 -1.246 3.539 162 H GLN 20 HN GLN 20 0.732 3.972 1.932 163 HA GLN 20 HA GLN 20 -1.674 2.950 2.981 164 HB2 GLN 20 HB2 GLN 20 -0.466 5.700 2.930 165 HB3 GLN 20 HB1 GLN 20 -2.037 5.401 3.661 166 HG2 GLN 20 HG2 GLN 20 0.526 4.035 4.449 167 HG3 GLN 20 HG1 GLN 20 -0.208 5.397 5.297 168 HE21 GLN 20 HE21 GLN 20 -0.430 2.011 4.583 169 HE22 GLN 20 HE22 GLN 20 -1.647 1.631 5.751 170 H ARG 21 HN ARG 21 -1.063 5.358 0.458 171 HA ARG 21 HA ARG 21 -3.718 5.882 -0.251 172 HB2 ARG 21 HB2 ARG 21 -1.990 7.277 -1.126 173 HB3 ARG 21 HB1 ARG 21 -1.163 5.910 -1.854 174 HG2 ARG 21 HG2 ARG 21 -3.023 5.631 -3.421 175 HG3 ARG 21 HG1 ARG 21 -3.821 7.028 -2.699 176 HD2 ARG 21 HD2 ARG 21 -2.119 8.498 -3.439 177 HD3 ARG 21 HD1 ARG 21 -1.057 7.161 -3.875 178 HE ARG 21 HE ARG 21 -3.247 6.769 -5.428 179 HH11 ARG 21 HH11 ARG 21 -1.136 9.522 -4.914 180 HH12 ARG 21 HH12 ARG 21 -1.287 10.094 -6.544 181 HH21 ARG 21 HH21 ARG 21 -3.441 7.520 -7.570 182 HH22 ARG 21 HH22 ARG 21 -2.608 8.963 -8.051 183 H HIS 22 HN HIS 22 -1.454 3.419 -1.410 184 HA HIS 22 HA HIS 22 -3.103 2.180 -3.279 185 HB2 HIS 22 HB2 HIS 22 -0.785 1.609 -3.239 186 HB3 HIS 22 HB1 HIS 22 -0.862 1.126 -1.550 187 HD1 HIS 22 HD1 HIS 22 -1.543 -0.153 -5.023 188 HD2 HIS 22 HD2 HIS 22 -1.904 -1.392 -1.058 189 HE1 HIS 22 HE1 HIS 22 -2.118 -2.636 -5.080 190 H LYS 23 HN LYS 23 -2.701 1.522 0.187 191 HA LYS 23 HA LYS 23 -4.387 -0.685 0.380 192 HB2 LYS 23 HB2 LYS 23 -3.630 1.428 2.379 193 HB3 LYS 23 HB1 LYS 23 -4.654 0.068 2.805 194 HG2 LYS 23 HG2 LYS 23 -1.884 -0.208 1.668 195 HG3 LYS 23 HG1 LYS 23 -2.252 -0.208 3.392 196 HD2 LYS 23 HD2 LYS 23 -3.797 -2.139 2.960 197 HD3 LYS 23 HD1 LYS 23 -3.160 -2.195 1.317 198 HE2 LYS 23 HE2 LYS 23 -2.021 -3.808 2.728 199 HE3 LYS 23 HE1 LYS 23 -0.909 -2.546 2.200 200 HZ1 LYS 23 HZ1 LYS 23 -1.135 -1.481 4.350 201 HZ2 LYS 23 HZ2 LYS 23 -0.634 -3.083 4.550 202 HZ3 LYS 23 HZ3 LYS 23 -2.241 -2.656 4.854 203 H ARG 24 HN ARG 24 -5.178 2.688 0.085 204 HA ARG 24 HA ARG 24 -7.774 2.587 1.173 205 HB2 ARG 24 HB2 ARG 24 -6.692 4.394 -0.993 206 HB3 ARG 24 HB1 ARG 24 -8.230 4.622 -0.172 207 HG2 ARG 24 HG2 ARG 24 -6.912 4.705 1.985 208 HG3 ARG 24 HG1 ARG 24 -5.467 4.819 0.982 209 HD2 ARG 24 HD2 ARG 24 -7.803 6.723 0.977 210 HD3 ARG 24 HD1 ARG 24 -6.215 7.026 1.677 211 HE ARG 24 HE ARG 24 -6.302 6.428 -1.174 212 HH11 ARG 24 HH11 ARG 24 -5.486 10.075 0.312 213 HH12 ARG 24 HH12 ARG 24 -6.032 8.816 1.370 214 HH21 ARG 24 HH21 ARG 24 -5.577 8.084 -2.583 215 HH22 ARG 24 HH22 ARG 24 -5.216 9.658 -1.942 216 H THR 25 HN THR 25 -6.507 1.497 -1.874 217 HA THR 25 HA THR 25 -9.032 1.389 -3.208 218 HB THR 25 HB THR 25 -7.919 0.062 -4.921 219 HG1 THR 25 HG1 THR 25 -5.631 0.091 -3.206 220 HG21 THR 25 HG21 THR 25 -7.604 2.475 -4.984 221 HG22 THR 25 HG22 THR 25 -6.151 1.652 -5.549 222 HG23 THR 25 HG23 THR 25 -6.201 2.336 -3.925 223 H HIS 26 HN HIS 26 -7.302 -0.715 -1.044 224 HA HIS 26 HA HIS 26 -9.046 -2.974 -1.525 225 HB2 HIS 26 HB2 HIS 26 -7.034 -2.430 0.667 226 HB3 HIS 26 HB1 HIS 26 -7.965 -3.914 0.537 227 HD1 HIS 26 HD1 HIS 26 -7.535 -5.148 -2.009 228 HD2 HIS 26 HD2 HIS 26 -4.615 -2.659 -0.369 229 HE1 HIS 26 HE1 HIS 26 -5.329 -5.769 -3.127 230 H THR 27 HN THR 27 -8.710 -0.343 0.742 231 HA THR 27 HA THR 27 -10.536 -1.228 2.684 232 HB THR 27 HB THR 27 -9.887 1.651 2.018 233 HG1 THR 27 HG1 THR 27 -7.972 0.369 2.345 234 HG21 THR 27 HG21 THR 27 -10.329 2.030 4.394 235 HG22 THR 27 HG22 THR 27 -10.704 0.320 4.606 236 HG23 THR 27 HG23 THR 27 -11.742 1.332 3.601 237 H GLY 28 HN GLY 28 -10.962 0.651 -0.277 238 HA2 GLY 28 HA2 GLY 28 -13.659 -0.135 -0.533 239 HA3 GLY 28 HA1 GLY 28 -13.586 1.496 0.118 240 H GLU 29 HN GLU 29 -14.780 1.826 -1.966 241 HA GLU 29 HA GLU 29 -12.859 2.667 -3.995 242 HB2 GLU 29 HB2 GLU 29 -13.688 0.504 -4.775 243 HB3 GLU 29 HB1 GLU 29 -15.347 1.042 -4.561 244 HG2 GLU 29 HG2 GLU 29 -15.153 2.612 -6.334 245 HG3 GLU 29 HG1 GLU 29 -13.415 2.346 -6.457 246 H LYS 30 HN LYS 30 -16.016 2.865 -2.534 247 HA LYS 30 HA LYS 30 -17.078 4.970 -4.051 248 HB2 LYS 30 HB2 LYS 30 -17.569 4.155 -1.182 249 HB3 LYS 30 HB1 LYS 30 -18.544 5.331 -2.055 250 HG2 LYS 30 HG2 LYS 30 -19.340 3.690 -3.562 251 HG3 LYS 30 HG1 LYS 30 -18.154 2.508 -3.006 252 HD2 LYS 30 HD2 LYS 30 -20.365 2.019 -2.104 253 HD3 LYS 30 HD1 LYS 30 -19.238 2.445 -0.820 254 HE2 LYS 30 HE2 LYS 30 -20.158 4.706 -0.752 255 HE3 LYS 30 HE1 LYS 30 -21.268 4.301 -2.059 256 HZ1 LYS 30 HZ1 LYS 30 -22.302 2.659 -0.633 257 HZ2 LYS 30 HZ2 LYS 30 -22.341 4.179 0.103 258 HZ3 LYS 30 HZ3 LYS 30 -21.224 3.019 0.621 259 HN1 NH2 31 HN1 NH2 31 -15.828 5.193 -0.739 260 HN2 NH2 31 HN2 NH2 31 -15.158 6.776 -0.907 Start of MODEL 10 1 H1 ARG 1 HT1 ARG 1 14.295 0.187 3.054 2 H2 ARG 1 HT2 ARG 1 14.775 -0.625 4.455 3 H3 ARG 1 HT3 ARG 1 13.418 0.386 4.484 4 HA ARG 1 HA ARG 1 13.677 -2.124 2.938 5 HB2 ARG 1 HB2 ARG 1 12.009 -1.468 5.377 6 HB3 ARG 1 HB1 ARG 1 11.949 -2.979 4.483 7 HG2 ARG 1 HG2 ARG 1 14.219 -3.489 5.114 8 HG3 ARG 1 HG1 ARG 1 14.378 -1.925 5.913 9 HD2 ARG 1 HD2 ARG 1 12.623 -2.550 7.496 10 HD3 ARG 1 HD1 ARG 1 12.450 -4.111 6.695 11 HE ARG 1 HE ARG 1 15.113 -3.874 7.425 12 HH11 ARG 1 HH11 ARG 1 12.627 -4.733 10.460 13 HH12 ARG 1 HH12 ARG 1 12.009 -3.979 9.027 14 HH21 ARG 1 HH21 ARG 1 15.942 -4.871 9.314 15 HH22 ARG 1 HH22 ARG 1 14.866 -5.245 10.624 16 HA PRO 2 HA PRO 2 10.460 -0.234 0.494 17 HB2 PRO 2 HB2 PRO 2 9.641 -2.450 -0.847 18 HB3 PRO 2 HB1 PRO 2 11.128 -1.579 -1.244 19 HG2 PRO 2 HG2 PRO 2 10.763 -4.079 0.355 20 HG3 PRO 2 HG1 PRO 2 12.002 -3.692 -0.852 21 HD2 PRO 2 HD2 PRO 2 12.460 -3.550 1.820 22 HD3 PRO 2 HD1 PRO 2 13.272 -2.490 0.652 23 H PHE 3 HN PHE 3 8.279 -0.018 0.570 24 HA PHE 3 HA PHE 3 6.939 -1.367 2.769 25 HB2 PHE 3 HB2 PHE 3 6.027 0.902 0.981 26 HB3 PHE 3 HB1 PHE 3 5.178 0.319 2.402 27 HD1 PHE 3 HD1 PHE 3 7.919 2.322 1.164 28 HD2 PHE 3 HD2 PHE 3 6.113 0.681 4.649 29 HE1 PHE 3 HE1 PHE 3 9.206 3.881 2.562 30 HE2 PHE 3 HE2 PHE 3 7.396 2.239 6.053 31 HZ PHE 3 HZ PHE 3 8.946 3.827 5.030 32 H NLE 4 HN NLE 4 5.989 -3.244 2.331 33 HA NLE 4 HA NLE 4 5.008 -3.723 -0.391 34 HB2 NLE 4 HB1 NLE 4 5.757 -5.662 1.804 35 HB3 NLE 4 HB2 NLE 4 6.728 -5.276 0.394 36 HG2 NLE 4 HG1 NLE 4 5.064 -6.276 -1.061 37 HG3 NLE 4 HG2 NLE 4 4.032 -6.615 0.330 38 HD2 NLE 4 HD1 NLE 4 5.783 -8.074 1.261 39 HD3 NLE 4 HD2 NLE 4 6.784 -7.757 -0.164 40 HE1 NLE 4 HE1 NLE 4 4.054 -9.037 -0.177 41 HE2 NLE 4 HE2 NLE 4 5.592 -9.879 -0.376 42 HE3 NLE 4 HE3 NLE 4 5.057 -8.721 -1.594 43 H CYS 5 HN CYS 5 2.911 -4.103 -0.783 44 HA CYS 5 HA CYS 5 0.946 -3.781 1.232 45 HB2 CYS 5 HB2 CYS 5 0.407 -3.214 -1.053 46 HB3 CYS 5 HB1 CYS 5 0.746 -4.856 -1.584 47 H THR 6 HN THR 6 -0.115 -5.239 2.458 48 HA THR 6 HA THR 6 0.824 -8.012 2.277 49 HB THR 6 HB THR 6 -0.005 -8.073 4.718 50 HG1 THR 6 HG1 THR 6 0.550 -5.377 4.928 51 HG21 THR 6 HG21 THR 6 2.118 -7.125 5.532 52 HG22 THR 6 HG22 THR 6 2.384 -6.390 3.951 53 HG23 THR 6 HG23 THR 6 2.354 -8.146 4.116 54 H TRP 7 HN TRP 7 -1.560 -6.660 0.922 55 HA TRP 7 HA TRP 7 -3.772 -8.103 2.164 56 HB2 TRP 7 HB2 TRP 7 -3.891 -5.677 1.273 57 HB3 TRP 7 HB1 TRP 7 -3.971 -6.419 -0.317 58 HD1 TRP 7 HD1 TRP 7 -6.112 -8.227 -0.619 59 HE1 TRP 7 HE1 TRP 7 -8.519 -7.980 0.265 60 HE3 TRP 7 HE3 TRP 7 -5.269 -4.751 3.015 61 HZ2 TRP 7 HZ2 TRP 7 -9.879 -6.492 2.249 62 HZ3 TRP 7 HZ3 TRP 7 -7.172 -3.957 4.362 63 HH2 TRP 7 HH2 TRP 7 -9.428 -4.810 3.986 64 H ORN 8 HT1 ORN 8 -1.564 -13.396 -4.428 65 HA ORN 8 HA ORN 8 -3.486 -11.822 -2.831 66 HB2 ORN 8 HB1 ORN 8 -0.701 -12.790 -2.139 67 HB3 ORN 8 HB2 ORN 8 -2.196 -13.453 -1.491 68 HG2 ORN 8 HG1 ORN 8 -1.284 -10.611 -1.111 69 HG3 ORN 8 HG2 ORN 8 -1.043 -11.913 0.056 70 HD2 ORN 8 HD1 ORN 8 -3.367 -12.142 0.432 71 HD3 ORN 8 HD2 ORN 8 -3.767 -11.156 -0.971 72 HE1 ORN 8 HE ORN 8 -2.940 -10.206 1.645 73 HT3 ORN 8 HT3 ORN 8 -2.980 -13.996 -3.723 74 H CYS 9 HN CYS 9 -2.942 -9.649 -2.557 75 HA CYS 9 HA CYS 9 -1.307 -8.516 -4.667 76 HB2 CYS 9 HB2 CYS 9 -3.524 -7.576 -4.174 77 HB3 CYS 9 HB1 CYS 9 -3.013 -7.227 -2.528 78 H GLY 10 HN GLY 10 0.714 -7.708 -4.370 79 HA2 GLY 10 HA2 GLY 10 1.629 -7.079 -1.675 80 HA3 GLY 10 HA1 GLY 10 2.448 -8.396 -2.497 81 H LYS 11 HN LYS 11 1.248 -5.339 -3.818 82 HA LYS 11 HA LYS 11 3.555 -4.837 -5.334 83 HB2 LYS 11 HB2 LYS 11 1.385 -2.966 -4.378 84 HB3 LYS 11 HB1 LYS 11 2.653 -2.488 -5.499 85 HG2 LYS 11 HG2 LYS 11 1.870 -4.324 -7.015 86 HG3 LYS 11 HG1 LYS 11 0.493 -4.533 -5.931 87 HD2 LYS 11 HD2 LYS 11 -0.163 -2.208 -6.306 88 HD3 LYS 11 HD1 LYS 11 1.224 -1.984 -7.374 89 HE2 LYS 11 HE2 LYS 11 0.323 -3.717 -8.870 90 HE3 LYS 11 HE1 LYS 11 -1.074 -3.889 -7.811 91 HZ1 LYS 11 HZ1 LYS 11 -1.561 -2.473 -9.706 92 HZ2 LYS 11 HZ2 LYS 11 -0.314 -1.418 -9.275 93 HZ3 LYS 11 HZ3 LYS 11 -1.659 -1.592 -8.265 94 H ARG 12 HN ARG 12 5.327 -3.538 -5.025 95 HA ARG 12 HA ARG 12 5.909 -2.835 -2.236 96 HB2 ARG 12 HB2 ARG 12 7.786 -3.071 -4.600 97 HB3 ARG 12 HB1 ARG 12 8.265 -2.735 -2.943 98 HG2 ARG 12 HG2 ARG 12 7.477 -4.927 -2.254 99 HG3 ARG 12 HG1 ARG 12 6.945 -5.263 -3.902 100 HD2 ARG 12 HD2 ARG 12 9.781 -4.778 -2.983 101 HD3 ARG 12 HD1 ARG 12 9.090 -6.314 -3.505 102 HE ARG 12 HE ARG 12 9.370 -3.991 -5.308 103 HH11 ARG 12 HH11 ARG 12 9.778 -7.409 -4.634 104 HH12 ARG 12 HH12 ARG 12 10.253 -7.794 -6.253 105 HH21 ARG 12 HH21 ARG 12 10.380 -6.148 -7.845 106 HH22 ARG 12 HH22 ARG 12 10.006 -4.504 -7.426 107 H PHE 13 HN PHE 13 6.487 -0.810 -1.631 108 HA PHE 13 HA PHE 13 6.443 1.307 -3.671 109 HB2 PHE 13 HB2 PHE 13 5.116 1.432 -0.954 110 HB3 PHE 13 HB1 PHE 13 5.130 2.711 -2.165 111 HD1 PHE 13 HD1 PHE 13 3.797 2.509 -4.194 112 HD2 PHE 13 HD2 PHE 13 3.669 -0.449 -1.145 113 HE1 PHE 13 HE1 PHE 13 1.734 1.591 -5.171 114 HE2 PHE 13 HE2 PHE 13 1.607 -1.369 -2.111 115 HZ PHE 13 HZ PHE 13 0.637 -0.346 -4.129 116 H THR 14 HN THR 14 7.789 3.064 -3.251 117 HA THR 14 HA THR 14 9.943 2.558 -1.381 118 HB THR 14 HB THR 14 9.575 4.946 -3.209 119 HG1 THR 14 HG1 THR 14 9.809 2.456 -3.945 120 HG21 THR 14 HG21 THR 14 12.027 5.082 -3.086 121 HG22 THR 14 HG22 THR 14 12.047 3.719 -1.970 122 HG23 THR 14 HG23 THR 14 11.294 5.239 -1.490 123 H ARG 15 HN ARG 15 6.981 4.146 -1.321 124 HA ARG 15 HA ARG 15 7.800 5.743 1.003 125 HB2 ARG 15 HB2 ARG 15 6.002 6.641 -1.258 126 HB3 ARG 15 HB1 ARG 15 6.262 7.541 0.227 127 HG2 ARG 15 HG2 ARG 15 8.609 7.799 -0.305 128 HG3 ARG 15 HG1 ARG 15 8.409 6.816 -1.754 129 HD2 ARG 15 HD2 ARG 15 6.950 9.404 -1.260 130 HD3 ARG 15 HD1 ARG 15 8.459 9.282 -2.158 131 HE ARG 15 HE ARG 15 6.619 7.484 -3.273 132 HH11 ARG 15 HH11 ARG 15 7.099 10.935 -2.921 133 HH12 ARG 15 HH12 ARG 15 6.269 11.335 -4.390 134 HH21 ARG 15 HH21 ARG 15 5.516 8.008 -5.219 135 HH22 ARG 15 HH22 ARG 15 5.371 9.674 -5.699 136 H SER 16 HN SER 16 6.446 5.679 2.706 137 HA SER 16 HA SER 16 4.632 3.524 2.858 138 HB2 SER 16 HB2 SER 16 4.133 4.648 5.154 139 HB3 SER 16 HB1 SER 16 5.744 3.997 4.855 140 HG SER 16 HG SER 16 4.979 6.552 5.342 141 H ASP 17 HN ASP 17 4.202 6.954 2.317 142 HA ASP 17 HA ASP 17 1.401 7.023 2.761 143 HB2 ASP 17 HB2 ASP 17 2.752 9.074 2.701 144 HB3 ASP 17 HB1 ASP 17 3.095 8.804 0.998 145 H GLU 18 HN GLU 18 3.391 6.164 0.018 146 HA GLU 18 HA GLU 18 1.294 6.051 -1.887 147 HB2 GLU 18 HB2 GLU 18 3.962 4.645 -1.794 148 HB3 GLU 18 HB1 GLU 18 2.863 4.570 -3.164 149 HG2 GLU 18 HG2 GLU 18 3.025 7.028 -3.360 150 HG3 GLU 18 HG1 GLU 18 4.224 7.011 -2.067 151 H LEU 19 HN LEU 19 2.747 3.724 0.329 152 HA LEU 19 HA LEU 19 1.217 1.498 -0.468 153 HB2 LEU 19 HB2 LEU 19 3.179 1.179 0.870 154 HB3 LEU 19 HB1 LEU 19 2.526 2.169 2.159 155 HG LEU 19 HG LEU 19 0.810 0.478 2.616 156 HD11 LEU 19 HD11 LEU 19 0.883 -1.691 1.512 157 HD12 LEU 19 HD12 LEU 19 2.175 -1.126 0.456 158 HD13 LEU 19 HD13 LEU 19 0.568 -0.403 0.350 159 HD21 LEU 19 HD21 LEU 19 2.229 -1.167 3.607 160 HD22 LEU 19 HD22 LEU 19 3.056 0.389 3.703 161 HD23 LEU 19 HD23 LEU 19 3.535 -0.797 2.487 162 H GLN 20 HN GLN 20 0.671 3.926 2.078 163 HA GLN 20 HA GLN 20 -1.753 2.884 3.026 164 HB2 GLN 20 HB2 GLN 20 -0.598 4.617 4.257 165 HB3 GLN 20 HB1 GLN 20 -0.789 5.745 2.921 166 HG2 GLN 20 HG2 GLN 20 -3.228 5.651 3.226 167 HG3 GLN 20 HG1 GLN 20 -2.993 4.591 4.612 168 HE21 GLN 20 HE21 GLN 20 -3.973 6.022 6.001 169 HE22 GLN 20 HE22 GLN 20 -3.206 7.485 6.516 170 H ARG 21 HN ARG 21 -1.129 5.362 0.570 171 HA ARG 21 HA ARG 21 -3.754 5.881 -0.197 172 HB2 ARG 21 HB2 ARG 21 -1.829 7.212 -0.940 173 HB3 ARG 21 HB1 ARG 21 -1.265 5.861 -1.909 174 HG2 ARG 21 HG2 ARG 21 -3.356 6.011 -3.233 175 HG3 ARG 21 HG1 ARG 21 -3.772 7.463 -2.319 176 HD2 ARG 21 HD2 ARG 21 -1.722 8.538 -3.080 177 HD3 ARG 21 HD1 ARG 21 -1.287 7.092 -3.982 178 HE ARG 21 HE ARG 21 -3.487 8.929 -4.612 179 HH11 ARG 21 HH11 ARG 21 -1.470 6.212 -5.489 180 HH12 ARG 21 HH12 ARG 21 -1.885 6.283 -7.171 181 HH21 ARG 21 HH21 ARG 21 -4.019 9.036 -6.837 182 HH22 ARG 21 HH22 ARG 21 -3.332 7.881 -7.934 183 H HIS 22 HN HIS 22 -1.475 3.445 -1.357 184 HA HIS 22 HA HIS 22 -3.105 2.268 -3.294 185 HB2 HIS 22 HB2 HIS 22 -0.802 1.698 -3.327 186 HB3 HIS 22 HB1 HIS 22 -0.818 1.212 -1.635 187 HD1 HIS 22 HD1 HIS 22 -1.631 -0.077 -5.085 188 HD2 HIS 22 HD2 HIS 22 -1.795 -1.325 -1.108 189 HE1 HIS 22 HE1 HIS 22 -2.217 -2.557 -5.114 190 H LYS 23 HN LYS 23 -2.689 1.490 0.153 191 HA LYS 23 HA LYS 23 -4.372 -0.744 0.187 192 HB2 LYS 23 HB2 LYS 23 -3.578 1.191 2.344 193 HB3 LYS 23 HB1 LYS 23 -4.647 -0.168 2.661 194 HG2 LYS 23 HG2 LYS 23 -2.861 -1.680 1.801 195 HG3 LYS 23 HG1 LYS 23 -1.795 -0.276 1.718 196 HD2 LYS 23 HD2 LYS 23 -1.985 0.075 4.088 197 HD3 LYS 23 HD1 LYS 23 -3.199 -1.201 4.219 198 HE2 LYS 23 HE2 LYS 23 -1.516 -2.836 3.459 199 HE3 LYS 23 HE1 LYS 23 -0.312 -1.547 3.415 200 HZ1 LYS 23 HZ1 LYS 23 -1.779 -2.443 5.835 201 HZ2 LYS 23 HZ2 LYS 23 -0.598 -1.238 5.786 202 HZ3 LYS 23 HZ3 LYS 23 -0.182 -2.842 5.457 203 H ARG 24 HN ARG 24 -5.107 2.614 0.037 204 HA ARG 24 HA ARG 24 -7.761 2.428 1.040 205 HB2 ARG 24 HB2 ARG 24 -6.374 4.492 -0.658 206 HB3 ARG 24 HB1 ARG 24 -8.051 4.648 -0.151 207 HG2 ARG 24 HG2 ARG 24 -7.350 4.551 2.190 208 HG3 ARG 24 HG1 ARG 24 -5.669 4.402 1.677 209 HD2 ARG 24 HD2 ARG 24 -6.177 6.693 2.314 210 HD3 ARG 24 HD1 ARG 24 -5.807 6.593 0.595 211 HE ARG 24 HE ARG 24 -8.526 6.384 0.718 212 HH11 ARG 24 HH11 ARG 24 -6.189 8.709 1.896 213 HH12 ARG 24 HH12 ARG 24 -7.257 10.064 1.712 214 HH21 ARG 24 HH21 ARG 24 -9.387 9.754 0.916 215 HH22 ARG 24 HH22 ARG 24 -9.934 8.164 0.480 216 H THR 25 HN THR 25 -6.398 1.238 -1.801 217 HA THR 25 HA THR 25 -8.856 1.349 -3.327 218 HB THR 25 HB THR 25 -7.758 -0.128 -4.932 219 HG1 THR 25 HG1 THR 25 -5.426 -0.099 -3.310 220 HG21 THR 25 HG21 THR 25 -7.290 2.266 -5.079 221 HG22 THR 25 HG22 THR 25 -5.887 1.319 -5.578 222 HG23 THR 25 HG23 THR 25 -5.921 2.073 -3.983 223 H HIS 26 HN HIS 26 -7.187 -0.856 -1.167 224 HA HIS 26 HA HIS 26 -9.133 -2.967 -1.492 225 HB2 HIS 26 HB2 HIS 26 -7.055 -2.575 0.675 226 HB3 HIS 26 HB1 HIS 26 -8.002 -4.032 0.420 227 HD1 HIS 26 HD1 HIS 26 -7.488 -5.176 -2.126 228 HD2 HIS 26 HD2 HIS 26 -4.632 -2.683 -0.390 229 HE1 HIS 26 HE1 HIS 26 -5.260 -5.732 -3.233 230 H THR 27 HN THR 27 -8.891 -0.058 0.075 231 HA THR 27 HA THR 27 -9.984 1.088 1.663 232 HB THR 27 HB THR 27 -12.424 0.597 1.957 233 HG1 THR 27 HG1 THR 27 -11.771 -1.749 0.911 234 HG21 THR 27 HG21 THR 27 -13.015 1.266 -0.341 235 HG22 THR 27 HG22 THR 27 -11.376 0.873 -0.857 236 HG23 THR 27 HG23 THR 27 -11.649 2.181 0.295 237 H GLY 28 HN GLY 28 -8.281 -0.527 2.803 238 HA2 GLY 28 HA2 GLY 28 -9.241 -2.305 4.747 239 HA3 GLY 28 HA1 GLY 28 -7.733 -1.406 4.853 240 H GLU 29 HN GLU 29 -9.770 -2.027 6.930 241 HA GLU 29 HA GLU 29 -11.192 0.445 7.354 242 HB2 GLU 29 HB2 GLU 29 -12.116 -1.855 7.853 243 HB3 GLU 29 HB1 GLU 29 -11.015 -1.917 9.221 244 HG2 GLU 29 HG2 GLU 29 -12.086 -0.027 10.241 245 HG3 GLU 29 HG1 GLU 29 -13.117 0.197 8.825 246 H LYS 30 HN LYS 30 -9.918 2.084 7.921 247 HA LYS 30 HA LYS 30 -8.150 1.721 10.239 248 HB2 LYS 30 HB2 LYS 30 -8.140 3.775 8.023 249 HB3 LYS 30 HB1 LYS 30 -7.184 3.951 9.485 250 HG2 LYS 30 HG2 LYS 30 -6.957 1.687 7.513 251 HG3 LYS 30 HG1 LYS 30 -5.871 3.074 7.622 252 HD2 LYS 30 HD2 LYS 30 -5.403 2.398 9.994 253 HD3 LYS 30 HD1 LYS 30 -6.312 0.919 9.681 254 HE2 LYS 30 HE2 LYS 30 -3.852 1.824 8.195 255 HE3 LYS 30 HE1 LYS 30 -3.900 0.577 9.437 256 HZ1 LYS 30 HZ1 LYS 30 -5.326 0.471 6.836 257 HZ2 LYS 30 HZ2 LYS 30 -5.347 -0.731 8.022 258 HZ3 LYS 30 HZ3 LYS 30 -3.908 -0.368 7.214 259 HN1 NH2 31 HN1 NH2 31 -9.923 4.442 8.833 260 HN2 NH2 31 HN2 NH2 31 -10.676 4.945 10.306
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