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NMR Restraints Grid |
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Result table
(Save to zip file containing files for each block)
image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type |
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649202 |
6pv1 ![]() ![]() |
30642 | 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 -15.235 0.059 -3.329 2 H2 ARG 1 HT2 ARG 1 -15.523 0.771 -4.833 3 H3 ARG 1 HT3 ARG 1 -14.783 1.662 -3.604 4 HA ARG 1 HA ARG 1 -13.639 -0.721 -4.922 5 HB2 ARG 1 HB2 ARG 1 -13.653 1.213 -6.417 6 HB3 ARG 1 HB1 ARG 1 -12.931 2.211 -5.163 7 HG2 ARG 1 HG2 ARG 1 -10.933 0.733 -5.223 8 HG3 ARG 1 HG1 ARG 1 -11.657 -0.114 -6.591 9 HD2 ARG 1 HD2 ARG 1 -11.681 1.959 -7.873 10 HD3 ARG 1 HD1 ARG 1 -10.994 2.828 -6.501 11 HE ARG 1 HE ARG 1 -9.437 0.584 -7.469 12 HH11 ARG 1 HH11 ARG 1 -8.412 4.400 -8.225 13 HH12 ARG 1 HH12 ARG 1 -9.986 4.041 -7.593 14 HH21 ARG 1 HH21 ARG 1 -6.914 2.692 -8.625 15 HH22 ARG 1 HH22 ARG 1 -7.361 1.048 -8.290 16 HA PRO 2 HA PRO 2 -11.330 -0.425 -1.038 17 HB2 PRO 2 HB2 PRO 2 -10.813 -3.032 -0.771 18 HB3 PRO 2 HB1 PRO 2 -12.410 -2.376 -0.396 19 HG2 PRO 2 HG2 PRO 2 -11.491 -3.857 -2.821 20 HG3 PRO 2 HG1 PRO 2 -13.028 -3.983 -1.947 21 HD2 PRO 2 HD2 PRO 2 -12.637 -2.521 -4.271 22 HD3 PRO 2 HD1 PRO 2 -13.952 -2.256 -3.112 23 H PHE 3 HN PHE 3 -9.122 -0.408 -0.709 24 HA PHE 3 HA PHE 3 -7.506 -0.992 -3.088 25 HB2 PHE 3 HB2 PHE 3 -6.936 0.808 -0.724 26 HB3 PHE 3 HB1 PHE 3 -5.849 0.551 -2.081 27 HD1 PHE 3 HD1 PHE 3 -6.527 1.288 -4.352 28 HD2 PHE 3 HD2 PHE 3 -8.745 2.321 -0.872 29 HE1 PHE 3 HE1 PHE 3 -7.650 3.080 -5.605 30 HE2 PHE 3 HE2 PHE 3 -9.872 4.112 -2.118 31 HZ PHE 3 HZ PHE 3 -9.329 4.495 -4.489 32 H NLE 4 HN NLE 4 -6.017 -2.564 -3.034 33 HA NLE 4 HA NLE 4 -5.234 -3.616 -0.409 34 HB2 NLE 4 HB1 NLE 4 -6.016 -5.269 -2.815 35 HB3 NLE 4 HB2 NLE 4 -6.950 -5.099 -1.335 36 HG2 NLE 4 HG1 NLE 4 -5.214 -6.212 -0.071 37 HG3 NLE 4 HG2 NLE 4 -4.196 -6.305 -1.509 38 HD2 NLE 4 HD1 NLE 4 -5.884 -7.724 -2.600 39 HD3 NLE 4 HD2 NLE 4 -6.869 -7.656 -1.130 40 HE1 NLE 4 HE1 NLE 4 -5.547 -9.710 -1.216 41 HE2 NLE 4 HE2 NLE 4 -5.052 -8.690 0.134 42 HE3 NLE 4 HE3 NLE 4 -4.068 -8.757 -1.329 43 H CYS 5 HN CYS 5 -3.148 -3.909 -0.167 44 HA CYS 5 HA CYS 5 -1.345 -3.353 -2.333 45 HB2 CYS 5 HB2 CYS 5 -0.807 -2.529 -0.122 46 HB3 CYS 5 HB1 CYS 5 -0.873 -4.160 0.534 47 H THR 6 HN THR 6 -1.174 -4.897 -3.826 48 HA THR 6 HA THR 6 -1.144 -7.697 -3.048 49 HB THR 6 HB THR 6 -1.008 -8.046 -5.568 50 HG1 THR 6 HG1 THR 6 -1.047 -6.332 -6.852 51 HG21 THR 6 HG21 THR 6 -3.111 -8.248 -4.348 52 HG22 THR 6 HG22 THR 6 -3.380 -7.489 -5.917 53 HG23 THR 6 HG23 THR 6 -3.356 -6.504 -4.452 54 H TRP 7 HN TRP 7 1.089 -6.138 -2.190 55 HA TRP 7 HA TRP 7 3.348 -6.752 -3.828 56 HB2 TRP 7 HB2 TRP 7 3.270 -4.917 -2.097 57 HB3 TRP 7 HB1 TRP 7 3.300 -6.165 -0.865 58 HD1 TRP 7 HD1 TRP 7 5.619 -7.385 -0.404 59 HE1 TRP 7 HE1 TRP 7 8.040 -6.822 -1.075 60 HE3 TRP 7 HE3 TRP 7 4.656 -3.912 -4.015 61 HZ2 TRP 7 HZ2 TRP 7 9.361 -5.120 -2.900 62 HZ3 TRP 7 HZ3 TRP 7 6.555 -2.860 -5.176 63 HH2 TRP 7 HH2 TRP 7 8.851 -3.450 -4.629 64 H AIB 8 HN AIB 8 5.024 -8.258 -3.215 65 HB11 AIB 8 HB11 AIB 8 6.581 -10.085 -3.580 66 HB12 AIB 8 HB12 AIB 8 6.657 -11.303 -2.308 67 HB13 AIB 8 HB13 AIB 8 6.843 -9.596 -1.907 68 HB21 AIB 8 HB21 AIB 8 3.116 -11.069 -3.240 69 HB22 AIB 8 HB22 AIB 8 4.435 -12.197 -2.942 70 HB23 AIB 8 HB23 AIB 8 4.540 -11.051 -4.277 71 H GLY 9 HN GLY 9 2.774 -11.335 -1.399 72 HA2 GLY 9 HA2 GLY 9 2.126 -12.216 0.606 73 HA3 GLY 9 HA1 GLY 9 3.811 -12.182 1.090 74 H CYS 10 HN CYS 10 1.637 -9.486 0.244 75 HA CYS 10 HA CYS 10 2.066 -8.486 2.975 76 HB2 CYS 10 HB2 CYS 10 2.990 -7.095 1.116 77 HB3 CYS 10 HB1 CYS 10 1.344 -6.863 0.547 78 H GLY 11 HN GLY 11 -0.349 -7.706 0.457 79 HA2 GLY 11 HA2 GLY 11 -2.627 -7.888 0.457 80 HA3 GLY 11 HA1 GLY 11 -2.449 -9.147 1.664 81 H LYS 12 HN LYS 12 -1.402 -5.809 2.071 82 HA LYS 12 HA LYS 12 -3.253 -5.531 4.298 83 HB2 LYS 12 HB2 LYS 12 -0.830 -4.828 4.453 84 HB3 LYS 12 HB1 LYS 12 -1.207 -3.527 3.332 85 HG2 LYS 12 HG2 LYS 12 -2.684 -2.510 4.877 86 HG3 LYS 12 HG1 LYS 12 -2.623 -3.908 5.952 87 HD2 LYS 12 HD2 LYS 12 -0.272 -3.483 6.398 88 HD3 LYS 12 HD1 LYS 12 -0.290 -2.119 5.283 89 HE2 LYS 12 HE2 LYS 12 -0.458 -1.300 7.539 90 HE3 LYS 12 HE1 LYS 12 -1.983 -1.024 6.703 91 HZ1 LYS 12 HZ1 LYS 12 -2.379 -1.854 8.916 92 HZ2 LYS 12 HZ2 LYS 12 -1.419 -3.215 8.626 93 HZ3 LYS 12 HZ3 LYS 12 -2.872 -3.012 7.786 94 H ARG 13 HN ARG 13 -4.991 -4.154 4.320 95 HA ARG 13 HA ARG 13 -5.740 -3.125 1.666 96 HB2 ARG 13 HB2 ARG 13 -7.494 -4.128 3.911 97 HB3 ARG 13 HB1 ARG 13 -8.087 -3.454 2.399 98 HG2 ARG 13 HG2 ARG 13 -7.089 -5.260 1.154 99 HG3 ARG 13 HG1 ARG 13 -6.360 -5.907 2.625 100 HD2 ARG 13 HD2 ARG 13 -9.314 -5.637 2.093 101 HD3 ARG 13 HD1 ARG 13 -8.386 -7.130 2.003 102 HE ARG 13 HE ARG 13 -8.441 -5.651 4.531 103 HH11 ARG 13 HH11 ARG 13 -9.865 -9.380 4.057 104 HH12 ARG 13 HH12 ARG 13 -9.327 -8.485 2.674 105 HH21 ARG 13 HH21 ARG 13 -9.131 -6.832 6.353 106 HH22 ARG 13 HH22 ARG 13 -9.736 -8.448 6.153 107 H PHE 14 HN PHE 14 -6.750 -1.186 1.439 108 HA PHE 14 HA PHE 14 -6.967 0.581 3.770 109 HB2 PHE 14 HB2 PHE 14 -5.649 1.369 1.160 110 HB3 PHE 14 HB1 PHE 14 -5.827 2.373 2.593 111 HD1 PHE 14 HD1 PHE 14 -4.441 2.041 4.527 112 HD2 PHE 14 HD2 PHE 14 -3.995 -0.377 1.056 113 HE1 PHE 14 HE1 PHE 14 -2.267 1.258 5.357 114 HE2 PHE 14 HE2 PHE 14 -1.816 -1.169 1.881 115 HZ PHE 14 HZ PHE 14 -0.955 -0.349 4.034 116 H THR 15 HN THR 15 -8.422 2.355 3.424 117 HA THR 15 HA THR 15 -10.378 1.855 1.301 118 HB THR 15 HB THR 15 -10.630 3.781 3.619 119 HG1 THR 15 HG1 THR 15 -11.101 0.988 3.447 120 HG21 THR 15 HG21 THR 15 -12.228 4.085 1.769 121 HG22 THR 15 HG22 THR 15 -13.028 3.527 3.237 122 HG23 THR 15 HG23 THR 15 -12.713 2.395 1.921 123 H ARG 16 HN ARG 16 -7.755 3.808 2.025 124 HA ARG 16 HA ARG 16 -8.603 5.857 0.098 125 HB2 ARG 16 HB2 ARG 16 -6.725 6.016 2.448 126 HB3 ARG 16 HB1 ARG 16 -6.784 7.253 1.201 127 HG2 ARG 16 HG2 ARG 16 -9.130 6.413 2.878 128 HG3 ARG 16 HG1 ARG 16 -8.096 7.801 3.219 129 HD2 ARG 16 HD2 ARG 16 -9.837 7.375 0.794 130 HD3 ARG 16 HD1 ARG 16 -10.069 8.563 2.075 131 HE ARG 16 HE ARG 16 -7.528 8.901 0.843 132 HH11 ARG 16 HH11 ARG 16 -10.945 9.482 0.314 133 HH12 ARG 16 HH12 ARG 16 -10.680 10.806 -0.773 134 HH21 ARG 16 HH21 ARG 16 -7.178 10.632 -0.570 135 HH22 ARG 16 HH22 ARG 16 -8.528 11.471 -1.270 136 H SER 17 HN SER 17 -7.432 6.163 -1.687 137 HA SER 17 HA SER 17 -5.522 4.237 -2.499 138 HB2 SER 17 HB2 SER 17 -5.253 5.803 -4.477 139 HB3 SER 17 HB1 SER 17 -6.898 5.249 -4.172 140 HG SER 17 HG SER 17 -7.478 7.231 -3.813 141 H ASP 18 HN ASP 18 -5.300 7.522 -1.289 142 HA ASP 18 HA ASP 18 -2.535 7.894 -1.713 143 HB2 ASP 18 HB2 ASP 18 -2.733 9.660 0.035 144 HB3 ASP 18 HB1 ASP 18 -3.948 9.795 -1.230 145 H GLU 19 HN GLU 19 -4.380 6.445 0.886 146 HA GLU 19 HA GLU 19 -2.269 5.976 2.680 147 HB2 GLU 19 HB2 GLU 19 -4.932 4.692 2.231 148 HB3 GLU 19 HB1 GLU 19 -3.783 3.938 3.322 149 HG2 GLU 19 HG2 GLU 19 -4.933 6.702 3.546 150 HG3 GLU 19 HG1 GLU 19 -5.312 5.307 4.555 151 H LEU 20 HN LEU 20 -3.627 3.970 0.088 152 HA LEU 20 HA LEU 20 -1.921 1.776 0.419 153 HB2 LEU 20 HB2 LEU 20 -3.881 1.580 -0.942 154 HB3 LEU 20 HB1 LEU 20 -3.326 2.842 -2.024 155 HG LEU 20 HG LEU 20 -1.455 1.367 -2.734 156 HD11 LEU 20 HD11 LEU 20 -1.280 -0.019 -0.754 157 HD12 LEU 20 HD12 LEU 20 -1.563 -1.016 -2.181 158 HD13 LEU 20 HD13 LEU 20 -2.882 -0.692 -1.058 159 HD21 LEU 20 HD21 LEU 20 -3.598 1.498 -3.980 160 HD22 LEU 20 HD22 LEU 20 -4.163 0.089 -3.080 161 HD23 LEU 20 HD23 LEU 20 -2.773 -0.052 -4.155 162 H GLN 21 HN GLN 21 -1.566 4.636 -1.678 163 HA GLN 21 HA GLN 21 0.871 3.809 -2.838 164 HB2 GLN 21 HB2 GLN 21 -0.161 6.621 -2.441 165 HB3 GLN 21 HB1 GLN 21 1.160 6.162 -3.507 166 HG2 GLN 21 HG2 GLN 21 -1.751 5.492 -3.773 167 HG3 GLN 21 HG1 GLN 21 -0.752 6.457 -4.853 168 HE21 GLN 21 HE21 GLN 21 -2.386 4.143 -5.442 169 HE22 GLN 21 HE22 GLN 21 -1.327 2.948 -6.106 170 H ARG 22 HN ARG 22 0.188 5.959 -0.112 171 HA ARG 22 HA ARG 22 2.745 6.590 0.719 172 HB2 ARG 22 HB2 ARG 22 0.787 7.573 1.736 173 HB3 ARG 22 HB1 ARG 22 0.255 6.009 2.324 174 HG2 ARG 22 HG2 ARG 22 2.231 5.934 3.806 175 HG3 ARG 22 HG1 ARG 22 2.660 7.558 3.258 176 HD2 ARG 22 HD2 ARG 22 0.624 8.463 4.137 177 HD3 ARG 22 HD1 ARG 22 0.012 6.854 4.514 178 HE ARG 22 HE ARG 22 2.476 7.693 5.832 179 HH11 ARG 22 HH11 ARG 22 -1.038 7.225 7.743 180 HH12 ARG 22 HH12 ARG 22 -0.997 7.229 6.009 181 HH21 ARG 22 HH21 ARG 22 0.906 7.493 8.945 182 HH22 ARG 22 HH22 ARG 22 2.420 7.701 8.124 183 H HIS 23 HN HIS 23 0.757 3.818 1.644 184 HA HIS 23 HA HIS 23 2.599 2.517 3.280 185 HB2 HIS 23 HB2 HIS 23 0.354 1.783 3.380 186 HB3 HIS 23 HB1 HIS 23 0.256 1.577 1.637 187 HD1 HIS 23 HD1 HIS 23 1.307 -0.234 4.765 188 HD2 HIS 23 HD2 HIS 23 1.354 -0.748 0.629 189 HE1 HIS 23 HE1 HIS 23 1.944 -2.671 4.333 190 H LYS 24 HN LYS 24 2.014 2.179 -0.209 191 HA LYS 24 HA LYS 24 3.757 0.077 -0.731 192 HB2 LYS 24 HB2 LYS 24 2.842 2.380 -2.425 193 HB3 LYS 24 HB1 LYS 24 3.940 1.162 -3.052 194 HG2 LYS 24 HG2 LYS 24 1.196 0.605 -1.949 195 HG3 LYS 24 HG1 LYS 24 1.598 0.746 -3.661 196 HD2 LYS 24 HD2 LYS 24 3.281 -1.111 -3.271 197 HD3 LYS 24 HD1 LYS 24 2.514 -1.345 -1.700 198 HE2 LYS 24 HE2 LYS 24 1.588 -2.896 -3.301 199 HE3 LYS 24 HE1 LYS 24 0.364 -1.720 -2.829 200 HZ1 LYS 24 HZ1 LYS 24 1.987 -1.545 -5.305 201 HZ2 LYS 24 HZ2 LYS 24 0.697 -0.545 -4.871 202 HZ3 LYS 24 HZ3 LYS 24 0.420 -2.174 -5.232 203 H ARG 25 HN ARG 25 4.443 3.425 -0.128 204 HA ARG 25 HA ARG 25 6.992 3.531 -1.324 205 HB2 ARG 25 HB2 ARG 25 5.955 5.116 1.026 206 HB3 ARG 25 HB1 ARG 25 7.352 5.528 0.044 207 HG2 ARG 25 HG2 ARG 25 5.771 5.593 -1.933 208 HG3 ARG 25 HG1 ARG 25 4.460 5.526 -0.754 209 HD2 ARG 25 HD2 ARG 25 4.792 7.814 -1.240 210 HD3 ARG 25 HD1 ARG 25 5.518 7.538 0.344 211 HE ARG 25 HE ARG 25 7.343 7.298 -1.881 212 HH11 ARG 25 HH11 ARG 25 7.229 10.613 0.397 213 HH12 ARG 25 HH12 ARG 25 5.946 9.451 0.508 214 HH21 ARG 25 HH21 ARG 25 9.023 8.836 -2.042 215 HH22 ARG 25 HH22 ARG 25 8.981 10.263 -1.052 216 H THR 26 HN THR 26 5.925 1.983 1.548 217 HA THR 26 HA THR 26 8.506 1.992 2.827 218 HB THR 26 HB THR 26 7.550 0.415 4.433 219 HG1 THR 26 HG1 THR 26 5.126 0.545 2.943 220 HG21 THR 26 HG21 THR 26 7.111 2.816 4.726 221 HG22 THR 26 HG22 THR 26 5.784 1.829 5.339 222 HG23 THR 26 HG23 THR 26 5.627 2.652 3.787 223 H HIS 27 HN HIS 27 6.893 0.073 0.450 224 HA HIS 27 HA HIS 27 8.637 -2.215 0.763 225 HB2 HIS 27 HB2 HIS 27 6.646 -1.478 -1.387 226 HB3 HIS 27 HB1 HIS 27 7.615 -2.945 -1.425 227 HD1 HIS 27 HD1 HIS 27 7.201 -4.470 0.971 228 HD2 HIS 27 HD2 HIS 27 4.243 -1.888 -0.416 229 HE1 HIS 27 HE1 HIS 27 4.998 -5.288 1.962 230 H THR 28 HN THR 28 8.243 0.495 -1.474 231 HA THR 28 HA THR 28 10.351 -0.277 -3.197 232 HB THR 28 HB THR 28 10.223 2.220 -3.863 233 HG1 THR 28 HG1 THR 28 7.899 2.855 -3.148 234 HG21 THR 28 HG21 THR 28 7.805 0.426 -4.107 235 HG22 THR 28 HG22 THR 28 9.219 0.411 -5.163 236 HG23 THR 28 HG23 THR 28 8.158 1.819 -5.129 237 H GLY 29 HN GLY 29 10.203 1.661 -0.289 238 HA2 GLY 29 HA2 GLY 29 12.128 1.667 1.154 239 HA3 GLY 29 HA1 GLY 29 13.144 1.639 -0.278 240 H GLU 30 HN GLU 30 10.367 3.729 -0.048 241 HA GLU 30 HA GLU 30 12.142 6.013 -0.345 242 HB2 GLU 30 HB2 GLU 30 9.134 5.811 -0.449 243 HB3 GLU 30 HB1 GLU 30 10.039 7.289 -0.708 244 HG2 GLU 30 HG2 GLU 30 11.171 6.150 -2.628 245 HG3 GLU 30 HG1 GLU 30 10.023 4.825 -2.424 246 H LYS 31 HN LYS 31 12.907 5.625 1.941 247 HA LYS 31 HA LYS 31 11.193 7.226 3.706 248 HB2 LYS 31 HB2 LYS 31 12.118 6.012 5.648 249 HB3 LYS 31 HB1 LYS 31 11.195 4.976 4.577 250 HG2 LYS 31 HG2 LYS 31 13.200 3.999 3.695 251 HG3 LYS 31 HG1 LYS 31 14.200 5.148 4.590 252 HD2 LYS 31 HD2 LYS 31 13.234 4.235 6.702 253 HD3 LYS 31 HD1 LYS 31 12.416 3.005 5.740 254 HE2 LYS 31 HE2 LYS 31 15.397 3.424 5.776 255 HE3 LYS 31 HE1 LYS 31 14.554 2.259 6.790 256 HZ1 LYS 31 HZ1 LYS 31 15.473 1.267 4.773 257 HZ2 LYS 31 HZ2 LYS 31 14.500 2.271 3.826 258 HZ3 LYS 31 HZ3 LYS 31 13.790 1.117 4.836 259 HN1 NH2 32 HN1 NH2 32 12.516 8.797 2.396 260 HN2 NH2 32 HN2 NH2 32 13.995 9.335 3.117 Start of MODEL 2 1 H1 ARG 1 HT1 ARG 1 -13.411 1.949 -5.178 2 H2 ARG 1 HT2 ARG 1 -14.616 1.097 -4.359 3 H3 ARG 1 HT3 ARG 1 -14.568 1.072 -6.047 4 HA ARG 1 HA ARG 1 -13.735 -0.991 -5.183 5 HB2 ARG 1 HB2 ARG 1 -11.594 0.819 -6.317 6 HB3 ARG 1 HB1 ARG 1 -11.433 -0.923 -6.178 7 HG2 ARG 1 HG2 ARG 1 -13.305 -1.230 -7.708 8 HG3 ARG 1 HG1 ARG 1 -13.488 0.522 -7.840 9 HD2 ARG 1 HD2 ARG 1 -11.196 0.668 -8.716 10 HD3 ARG 1 HD1 ARG 1 -11.059 -1.085 -8.625 11 HE ARG 1 HE ARG 1 -13.181 -0.851 -10.192 12 HH11 ARG 1 HH11 ARG 1 -10.179 1.153 -11.956 13 HH12 ARG 1 HH12 ARG 1 -10.164 0.911 -10.240 14 HH21 ARG 1 HH21 ARG 1 -11.916 0.345 -13.220 15 HH22 ARG 1 HH22 ARG 1 -13.217 -0.517 -12.465 16 HA PRO 2 HA PRO 2 -11.527 -0.626 -1.274 17 HB2 PRO 2 HB2 PRO 2 -11.038 -3.270 -0.921 18 HB3 PRO 2 HB1 PRO 2 -12.614 -2.545 -0.590 19 HG2 PRO 2 HG2 PRO 2 -11.701 -4.082 -2.987 20 HG3 PRO 2 HG1 PRO 2 -13.244 -4.175 -2.118 21 HD2 PRO 2 HD2 PRO 2 -12.942 -2.802 -4.444 22 HD3 PRO 2 HD1 PRO 2 -14.102 -2.326 -3.191 23 H PHE 3 HN PHE 3 -9.357 -0.464 -0.814 24 HA PHE 3 HA PHE 3 -7.580 -1.056 -3.059 25 HB2 PHE 3 HB2 PHE 3 -7.181 0.751 -0.666 26 HB3 PHE 3 HB1 PHE 3 -6.019 0.523 -1.970 27 HD1 PHE 3 HD1 PHE 3 -6.667 1.172 -4.297 28 HD2 PHE 3 HD2 PHE 3 -8.957 2.267 -0.885 29 HE1 PHE 3 HE1 PHE 3 -7.784 2.920 -5.617 30 HE2 PHE 3 HE2 PHE 3 -10.079 4.019 -2.195 31 HZ PHE 3 HZ PHE 3 -9.496 4.347 -4.567 32 H NLE 4 HN NLE 4 -6.054 -2.558 -2.961 33 HA NLE 4 HA NLE 4 -5.305 -3.637 -0.346 34 HB2 NLE 4 HB1 NLE 4 -6.245 -5.292 -2.694 35 HB3 NLE 4 HB2 NLE 4 -7.085 -5.094 -1.164 36 HG2 NLE 4 HG1 NLE 4 -5.328 -6.267 0.003 37 HG3 NLE 4 HG2 NLE 4 -4.373 -6.366 -1.478 38 HD2 NLE 4 HD1 NLE 4 -6.159 -7.725 -2.510 39 HD3 NLE 4 HD2 NLE 4 -7.047 -7.676 -0.979 40 HE1 NLE 4 HE1 NLE 4 -5.175 -8.768 0.143 41 HE2 NLE 4 HE2 NLE 4 -4.281 -8.806 -1.374 42 HE3 NLE 4 HE3 NLE 4 -5.759 -9.748 -1.201 43 H CYS 5 HN CYS 5 -3.204 -3.747 -0.178 44 HA CYS 5 HA CYS 5 -1.427 -3.350 -2.348 45 HB2 CYS 5 HB2 CYS 5 -0.819 -2.689 -0.083 46 HB3 CYS 5 HB1 CYS 5 -0.928 -4.361 0.450 47 H THR 6 HN THR 6 -1.197 -4.808 -3.909 48 HA THR 6 HA THR 6 -1.759 -7.602 -3.375 49 HB THR 6 HB THR 6 -0.957 -6.473 -6.048 50 HG1 THR 6 HG1 THR 6 -3.002 -5.627 -4.543 51 HG21 THR 6 HG21 THR 6 -2.463 -8.190 -6.900 52 HG22 THR 6 HG22 THR 6 -2.913 -8.639 -5.256 53 HG23 THR 6 HG23 THR 6 -1.267 -8.916 -5.825 54 H TRP 7 HN TRP 7 0.793 -6.076 -2.566 55 HA TRP 7 HA TRP 7 2.959 -7.253 -3.939 56 HB2 TRP 7 HB2 TRP 7 3.061 -5.263 -2.364 57 HB3 TRP 7 HB1 TRP 7 2.935 -6.411 -1.042 58 HD1 TRP 7 HD1 TRP 7 5.059 -8.050 -0.641 59 HE1 TRP 7 HE1 TRP 7 7.545 -7.751 -1.242 60 HE3 TRP 7 HE3 TRP 7 4.610 -4.320 -4.087 61 HZ2 TRP 7 HZ2 TRP 7 9.107 -6.136 -2.951 62 HZ3 TRP 7 HZ3 TRP 7 6.645 -3.445 -5.160 63 HH2 TRP 7 HH2 TRP 7 8.844 -4.334 -4.605 64 H AIB 8 HN AIB 8 3.986 -9.135 -3.648 65 HB11 AIB 8 HB11 AIB 8 4.599 -11.385 -4.314 66 HB12 AIB 8 HB12 AIB 8 4.783 -12.541 -2.997 67 HB13 AIB 8 HB13 AIB 8 5.618 -10.989 -2.931 68 HB21 AIB 8 HB21 AIB 8 1.411 -11.218 -2.545 69 HB22 AIB 8 HB22 AIB 8 2.382 -12.683 -2.694 70 HB23 AIB 8 HB23 AIB 8 2.212 -11.594 -4.070 71 H GLY 9 HN GLY 9 1.906 -11.821 -0.799 72 HA2 GLY 9 HA2 GLY 9 2.266 -12.702 1.330 73 HA3 GLY 9 HA1 GLY 9 3.895 -12.054 1.301 74 H CYS 10 HN CYS 10 1.736 -9.652 0.375 75 HA CYS 10 HA CYS 10 1.866 -8.541 3.083 76 HB2 CYS 10 HB2 CYS 10 2.902 -7.323 1.120 77 HB3 CYS 10 HB1 CYS 10 1.266 -7.043 0.546 78 H GLY 11 HN GLY 11 -0.400 -7.703 0.460 79 HA2 GLY 11 HA2 GLY 11 -2.691 -7.792 0.383 80 HA3 GLY 11 HA1 GLY 11 -2.634 -8.971 1.681 81 H LYS 12 HN LYS 12 -1.201 -5.821 2.040 82 HA LYS 12 HA LYS 12 -2.833 -5.178 4.286 83 HB2 LYS 12 HB2 LYS 12 -0.384 -4.394 3.533 84 HB3 LYS 12 HB1 LYS 12 -1.305 -3.060 2.857 85 HG2 LYS 12 HG2 LYS 12 -0.666 -2.318 4.965 86 HG3 LYS 12 HG1 LYS 12 -2.341 -2.830 5.174 87 HD2 LYS 12 HD2 LYS 12 -1.561 -4.980 6.061 88 HD3 LYS 12 HD1 LYS 12 0.109 -4.452 5.860 89 HE2 LYS 12 HE2 LYS 12 -0.479 -4.140 8.147 90 HE3 LYS 12 HE1 LYS 12 -0.392 -2.550 7.396 91 HZ1 LYS 12 HZ1 LYS 12 -2.332 -2.767 8.819 92 HZ2 LYS 12 HZ2 LYS 12 -2.885 -4.076 7.904 93 HZ3 LYS 12 HZ3 LYS 12 -2.790 -2.538 7.211 94 H ARG 13 HN ARG 13 -4.762 -4.141 4.305 95 HA ARG 13 HA ARG 13 -5.758 -3.197 1.706 96 HB2 ARG 13 HB2 ARG 13 -6.911 -5.148 2.709 97 HB3 ARG 13 HB1 ARG 13 -7.334 -4.159 4.098 98 HG2 ARG 13 HG2 ARG 13 -8.743 -2.772 2.788 99 HG3 ARG 13 HG1 ARG 13 -8.162 -3.496 1.288 100 HD2 ARG 13 HD2 ARG 13 -9.743 -4.890 3.444 101 HD3 ARG 13 HD1 ARG 13 -10.360 -4.359 1.880 102 HE ARG 13 HE ARG 13 -8.229 -6.392 2.139 103 HH11 ARG 13 HH11 ARG 13 -11.401 -6.634 -0.316 104 HH12 ARG 13 HH12 ARG 13 -11.270 -5.302 0.785 105 HH21 ARG 13 HH21 ARG 13 -8.409 -8.158 0.718 106 HH22 ARG 13 HH22 ARG 13 -9.773 -8.265 -0.352 107 H PHE 14 HN PHE 14 -6.741 -1.248 1.482 108 HA PHE 14 HA PHE 14 -6.871 0.533 3.818 109 HB2 PHE 14 HB2 PHE 14 -5.640 1.287 1.157 110 HB3 PHE 14 HB1 PHE 14 -5.781 2.318 2.573 111 HD1 PHE 14 HD1 PHE 14 -4.384 1.953 4.524 112 HD2 PHE 14 HD2 PHE 14 -3.946 -0.384 1.001 113 HE1 PHE 14 HE1 PHE 14 -2.182 1.192 5.307 114 HE2 PHE 14 HE2 PHE 14 -1.741 -1.146 1.773 115 HZ PHE 14 HZ PHE 14 -0.886 -0.409 3.959 116 H THR 15 HN THR 15 -8.245 2.389 3.495 117 HA THR 15 HA THR 15 -10.442 1.842 1.655 118 HB THR 15 HB THR 15 -10.277 3.986 3.783 119 HG1 THR 15 HG1 THR 15 -10.020 1.811 4.621 120 HG21 THR 15 HG21 THR 15 -12.643 2.682 2.425 121 HG22 THR 15 HG22 THR 15 -12.050 4.315 2.121 122 HG23 THR 15 HG23 THR 15 -12.726 3.901 3.697 123 H ARG 16 HN ARG 16 -7.696 3.865 1.909 124 HA ARG 16 HA ARG 16 -8.748 5.568 -0.250 125 HB2 ARG 16 HB2 ARG 16 -6.720 6.379 1.836 126 HB3 ARG 16 HB1 ARG 16 -7.362 7.397 0.558 127 HG2 ARG 16 HG2 ARG 16 -9.620 7.119 1.607 128 HG3 ARG 16 HG1 ARG 16 -8.810 6.334 2.964 129 HD2 ARG 16 HD2 ARG 16 -8.779 9.182 2.119 130 HD3 ARG 16 HD1 ARG 16 -8.825 8.480 3.736 131 HE ARG 16 HE ARG 16 -6.462 9.018 2.113 132 HH11 ARG 16 HH11 ARG 16 -7.799 7.575 5.018 133 HH12 ARG 16 HH12 ARG 16 -6.257 7.415 5.795 134 HH21 ARG 16 HH21 ARG 16 -4.444 8.821 3.122 135 HH22 ARG 16 HH22 ARG 16 -4.337 8.094 4.709 136 H SER 17 HN SER 17 -7.374 6.075 -1.923 137 HA SER 17 HA SER 17 -5.445 4.081 -2.556 138 HB2 SER 17 HB2 SER 17 -5.133 5.577 -4.614 139 HB3 SER 17 HB1 SER 17 -6.744 4.911 -4.356 140 HG SER 17 HG SER 17 -5.855 7.531 -4.219 141 H ASP 18 HN ASP 18 -5.304 7.388 -1.401 142 HA ASP 18 HA ASP 18 -2.526 7.773 -1.895 143 HB2 ASP 18 HB2 ASP 18 -2.705 9.749 -0.522 144 HB3 ASP 18 HB1 ASP 18 -4.138 9.647 -1.533 145 H GLU 19 HN GLU 19 -4.369 6.352 0.674 146 HA GLU 19 HA GLU 19 -2.256 6.221 2.580 147 HB2 GLU 19 HB2 GLU 19 -4.777 6.016 3.018 148 HB3 GLU 19 HB1 GLU 19 -4.624 4.362 2.450 149 HG2 GLU 19 HG2 GLU 19 -4.558 4.443 4.857 150 HG3 GLU 19 HG1 GLU 19 -3.008 3.902 4.215 151 H LEU 20 HN LEU 20 -3.622 3.980 0.201 152 HA LEU 20 HA LEU 20 -1.849 1.845 0.602 153 HB2 LEU 20 HB2 LEU 20 -3.823 1.528 -0.717 154 HB3 LEU 20 HB1 LEU 20 -3.348 2.790 -1.835 155 HG LEU 20 HG LEU 20 -1.480 1.385 -2.620 156 HD11 LEU 20 HD11 LEU 20 -2.667 -0.715 -0.817 157 HD12 LEU 20 HD12 LEU 20 -1.111 0.084 -0.592 158 HD13 LEU 20 HD13 LEU 20 -1.372 -0.964 -1.985 159 HD21 LEU 20 HD21 LEU 20 -3.673 1.340 -3.741 160 HD22 LEU 20 HD22 LEU 20 -4.142 -0.023 -2.726 161 HD23 LEU 20 HD23 LEU 20 -2.814 -0.193 -3.871 162 H GLN 21 HN GLN 21 -1.650 4.659 -1.546 163 HA GLN 21 HA GLN 21 0.784 4.056 -2.777 164 HB2 GLN 21 HB2 GLN 21 -0.739 5.860 -3.499 165 HB3 GLN 21 HB1 GLN 21 -0.325 6.777 -2.058 166 HG2 GLN 21 HG2 GLN 21 0.855 7.605 -4.008 167 HG3 GLN 21 HG1 GLN 21 1.976 6.957 -2.813 168 HE21 GLN 21 HE21 GLN 21 3.566 6.673 -4.372 169 HE22 GLN 21 HE22 GLN 21 3.492 5.399 -5.538 170 H ARG 22 HN ARG 22 0.133 5.945 0.156 171 HA ARG 22 HA ARG 22 2.737 6.536 0.917 172 HB2 ARG 22 HB2 ARG 22 0.867 7.525 2.064 173 HB3 ARG 22 HB1 ARG 22 0.286 5.950 2.578 174 HG2 ARG 22 HG2 ARG 22 2.366 5.707 3.936 175 HG3 ARG 22 HG1 ARG 22 2.757 7.378 3.525 176 HD2 ARG 22 HD2 ARG 22 0.758 8.169 4.598 177 HD3 ARG 22 HD1 ARG 22 0.198 6.520 4.867 178 HE ARG 22 HE ARG 22 2.699 7.433 6.110 179 HH11 ARG 22 HH11 ARG 22 -0.491 6.047 8.126 180 HH12 ARG 22 HH12 ARG 22 -0.614 6.312 6.411 181 HH21 ARG 22 HH21 ARG 22 1.488 6.475 9.227 182 HH22 ARG 22 HH22 ARG 22 2.862 7.071 8.350 183 H HIS 23 HN HIS 23 0.764 3.697 1.624 184 HA HIS 23 HA HIS 23 2.594 2.356 3.261 185 HB2 HIS 23 HB2 HIS 23 0.358 1.598 3.293 186 HB3 HIS 23 HB1 HIS 23 0.302 1.433 1.544 187 HD1 HIS 23 HD1 HIS 23 1.475 -0.389 4.646 188 HD2 HIS 23 HD2 HIS 23 1.322 -0.894 0.508 189 HE1 HIS 23 HE1 HIS 23 2.117 -2.812 4.179 190 H LYS 24 HN LYS 24 2.092 2.187 -0.255 191 HA LYS 24 HA LYS 24 3.781 0.039 -0.794 192 HB2 LYS 24 HB2 LYS 24 3.018 2.409 -2.484 193 HB3 LYS 24 HB1 LYS 24 4.008 1.092 -3.095 194 HG2 LYS 24 HG2 LYS 24 2.166 -0.475 -2.538 195 HG3 LYS 24 HG1 LYS 24 1.179 0.916 -2.088 196 HD2 LYS 24 HD2 LYS 24 1.253 1.779 -4.311 197 HD3 LYS 24 HD1 LYS 24 2.453 0.578 -4.795 198 HE2 LYS 24 HE2 LYS 24 -0.358 -0.041 -3.899 199 HE3 LYS 24 HE1 LYS 24 0.172 0.038 -5.577 200 HZ1 LYS 24 HZ1 LYS 24 1.274 -1.828 -3.546 201 HZ2 LYS 24 HZ2 LYS 24 1.660 -1.790 -5.191 202 HZ3 LYS 24 HZ3 LYS 24 0.106 -2.237 -4.698 203 H ARG 25 HN ARG 25 4.572 3.310 -0.027 204 HA ARG 25 HA ARG 25 7.135 3.477 -1.147 205 HB2 ARG 25 HB2 ARG 25 6.130 4.739 1.405 206 HB3 ARG 25 HB1 ARG 25 7.545 5.249 0.493 207 HG2 ARG 25 HG2 ARG 25 6.156 5.889 -1.373 208 HG3 ARG 25 HG1 ARG 25 4.722 5.284 -0.546 209 HD2 ARG 25 HD2 ARG 25 5.182 6.921 1.282 210 HD3 ARG 25 HD1 ARG 25 6.458 7.602 0.274 211 HE ARG 25 HE ARG 25 4.441 7.782 -1.399 212 HH11 ARG 25 HH11 ARG 25 3.241 9.672 1.938 213 HH12 ARG 25 HH12 ARG 25 4.509 8.490 2.027 214 HH21 ARG 25 HH21 ARG 25 2.774 9.333 -1.524 215 HH22 ARG 25 HH22 ARG 25 2.254 10.153 -0.085 216 H THR 26 HN THR 26 5.988 1.638 1.522 217 HA THR 26 HA THR 26 8.533 1.440 2.851 218 HB THR 26 HB THR 26 7.464 -0.238 4.284 219 HG1 THR 26 HG1 THR 26 5.055 0.162 2.832 220 HG21 THR 26 HG21 THR 26 5.739 1.185 5.269 221 HG22 THR 26 HG22 THR 26 5.686 2.157 3.798 222 HG23 THR 26 HG23 THR 26 7.142 2.143 4.796 223 H HIS 27 HN HIS 27 6.943 -0.215 0.267 224 HA HIS 27 HA HIS 27 8.712 -2.519 0.448 225 HB2 HIS 27 HB2 HIS 27 6.667 -1.758 -1.647 226 HB3 HIS 27 HB1 HIS 27 7.623 -3.234 -1.680 227 HD1 HIS 27 HD1 HIS 27 7.167 -4.826 0.629 228 HD2 HIS 27 HD2 HIS 27 4.282 -2.058 -0.559 229 HE1 HIS 27 HE1 HIS 27 4.955 -5.586 1.653 230 H THR 28 HN THR 28 8.221 0.358 -1.536 231 HA THR 28 HA THR 28 10.290 -0.289 -3.390 232 HB THR 28 HB THR 28 10.012 2.115 -4.107 233 HG1 THR 28 HG1 THR 28 9.223 3.217 -2.413 234 HG21 THR 28 HG21 THR 28 7.776 1.755 -5.060 235 HG22 THR 28 HG22 THR 28 7.509 0.429 -3.930 236 HG23 THR 28 HG23 THR 28 8.758 0.295 -5.164 237 H GLY 29 HN GLY 29 10.144 1.420 -0.356 238 HA2 GLY 29 HA2 GLY 29 12.935 2.277 -0.664 239 HA3 GLY 29 HA1 GLY 29 11.831 2.796 0.603 240 H GLU 30 HN GLU 30 14.528 1.074 0.149 241 HA GLU 30 HA GLU 30 13.896 -1.300 1.634 242 HB2 GLU 30 HB2 GLU 30 15.669 -1.232 -0.093 243 HB3 GLU 30 HB1 GLU 30 16.593 -0.140 0.928 244 HG2 GLU 30 HG2 GLU 30 16.758 -1.869 2.636 245 HG3 GLU 30 HG1 GLU 30 15.823 -2.963 1.616 246 H LYS 31 HN LYS 31 15.584 1.744 2.297 247 HA LYS 31 HA LYS 31 15.414 1.105 5.164 248 HB2 LYS 31 HB2 LYS 31 17.134 2.953 5.423 249 HB3 LYS 31 HB1 LYS 31 17.693 1.489 4.631 250 HG2 LYS 31 HG2 LYS 31 17.632 2.529 2.492 251 HG3 LYS 31 HG1 LYS 31 16.795 3.940 3.136 252 HD2 LYS 31 HD2 LYS 31 19.155 4.426 2.765 253 HD3 LYS 31 HD1 LYS 31 18.766 4.490 4.485 254 HE2 LYS 31 HE2 LYS 31 20.878 3.356 4.151 255 HE3 LYS 31 HE1 LYS 31 19.675 2.219 4.753 256 HZ1 LYS 31 HZ1 LYS 31 21.002 1.280 2.961 257 HZ2 LYS 31 HZ2 LYS 31 20.496 2.507 1.915 258 HZ3 LYS 31 HZ3 LYS 31 19.378 1.392 2.513 259 HN1 NH2 32 HN1 NH2 32 13.111 1.710 4.749 260 HN2 NH2 32 HN2 NH2 32 12.684 3.377 4.939 Start of MODEL 3 1 H1 ARG 1 HT1 ARG 1 -13.256 1.217 -4.710 2 H2 ARG 1 HT2 ARG 1 -14.429 0.451 -3.767 3 H3 ARG 1 HT3 ARG 1 -14.462 0.289 -5.450 4 HA ARG 1 HA ARG 1 -13.613 -1.694 -4.360 5 HB2 ARG 1 HB2 ARG 1 -11.655 -1.976 -5.761 6 HB3 ARG 1 HB1 ARG 1 -12.858 -1.050 -6.647 7 HG2 ARG 1 HG2 ARG 1 -11.655 1.007 -6.183 8 HG3 ARG 1 HG1 ARG 1 -10.473 0.116 -5.223 9 HD2 ARG 1 HD2 ARG 1 -9.586 0.558 -7.431 10 HD3 ARG 1 HD1 ARG 1 -9.847 -1.171 -7.220 11 HE ARG 1 HE ARG 1 -12.142 -0.293 -8.392 12 HH11 ARG 1 HH11 ARG 1 -9.030 -0.020 -10.916 13 HH12 ARG 1 HH12 ARG 1 -8.750 -0.040 -9.206 14 HH21 ARG 1 HH21 ARG 1 -11.186 -0.147 -11.731 15 HH22 ARG 1 HH22 ARG 1 -12.523 -0.260 -10.633 16 HA PRO 2 HA PRO 2 -10.913 -0.960 -0.855 17 HB2 PRO 2 HB2 PRO 2 -10.126 -3.761 -0.993 18 HB3 PRO 2 HB1 PRO 2 -11.057 -2.934 0.254 19 HG2 PRO 2 HG2 PRO 2 -12.147 -4.766 -1.419 20 HG3 PRO 2 HG1 PRO 2 -13.067 -3.410 -0.743 21 HD2 PRO 2 HD2 PRO 2 -11.867 -3.715 -3.472 22 HD3 PRO 2 HD1 PRO 2 -13.429 -3.016 -2.993 23 H PHE 3 HN PHE 3 -8.837 -0.338 -0.755 24 HA PHE 3 HA PHE 3 -7.175 -0.834 -3.085 25 HB2 PHE 3 HB2 PHE 3 -6.727 0.983 -0.704 26 HB3 PHE 3 HB1 PHE 3 -5.742 0.937 -2.162 27 HD1 PHE 3 HD1 PHE 3 -6.723 1.641 -4.333 28 HD2 PHE 3 HD2 PHE 3 -8.754 2.178 -0.639 29 HE1 PHE 3 HE1 PHE 3 -8.179 3.315 -5.389 30 HE2 PHE 3 HE2 PHE 3 -10.223 3.849 -1.686 31 HZ PHE 3 HZ PHE 3 -10.005 4.338 -4.097 32 H NLE 4 HN NLE 4 -6.474 -2.898 -2.867 33 HA NLE 4 HA NLE 4 -5.239 -3.699 -0.337 34 HB2 NLE 4 HB1 NLE 4 -6.172 -5.320 -2.705 35 HB3 NLE 4 HB2 NLE 4 -6.983 -5.171 -1.157 36 HG2 NLE 4 HG1 NLE 4 -5.206 -6.365 -0.054 37 HG3 NLE 4 HG2 NLE 4 -4.272 -6.418 -1.552 38 HD2 NLE 4 HD1 NLE 4 -6.096 -7.738 -2.597 39 HD3 NLE 4 HD2 NLE 4 -6.935 -7.752 -1.039 40 HE1 NLE 4 HE1 NLE 4 -4.188 -8.874 -1.572 41 HE2 NLE 4 HE2 NLE 4 -5.669 -9.813 -1.385 42 HE3 NLE 4 HE3 NLE 4 -5.031 -8.893 -0.022 43 H CYS 5 HN CYS 5 -3.132 -3.661 -0.157 44 HA CYS 5 HA CYS 5 -1.348 -3.410 -2.355 45 HB2 CYS 5 HB2 CYS 5 -0.683 -2.538 -0.208 46 HB3 CYS 5 HB1 CYS 5 -0.880 -4.119 0.539 47 H THR 6 HN THR 6 -1.162 -4.996 -3.775 48 HA THR 6 HA THR 6 -1.485 -7.760 -2.939 49 HB THR 6 HB THR 6 -0.945 -6.818 -5.751 50 HG1 THR 6 HG1 THR 6 -2.976 -6.050 -4.200 51 HG21 THR 6 HG21 THR 6 -0.937 -9.243 -5.335 52 HG22 THR 6 HG22 THR 6 -2.307 -8.770 -6.339 53 HG23 THR 6 HG23 THR 6 -2.548 -9.127 -4.630 54 H TRP 7 HN TRP 7 0.869 -6.335 -2.057 55 HA TRP 7 HA TRP 7 3.108 -7.304 -3.548 56 HB2 TRP 7 HB2 TRP 7 3.109 -5.320 -1.943 57 HB3 TRP 7 HB1 TRP 7 3.095 -6.498 -0.643 58 HD1 TRP 7 HD1 TRP 7 5.341 -7.920 -0.248 59 HE1 TRP 7 HE1 TRP 7 7.781 -7.487 -0.952 60 HE3 TRP 7 HE3 TRP 7 4.522 -4.346 -3.795 61 HZ2 TRP 7 HZ2 TRP 7 9.167 -5.829 -2.772 62 HZ3 TRP 7 HZ3 TRP 7 6.458 -3.381 -4.972 63 HH2 TRP 7 HH2 TRP 7 8.730 -4.109 -4.471 64 H AIB 8 HN AIB 8 4.512 -8.975 -2.903 65 HB11 AIB 8 HB11 AIB 8 5.641 -12.239 -2.045 66 HB12 AIB 8 HB12 AIB 8 6.187 -10.577 -1.822 67 HB13 AIB 8 HB13 AIB 8 5.589 -11.106 -3.394 68 HB21 AIB 8 HB21 AIB 8 2.092 -11.425 -2.451 69 HB22 AIB 8 HB22 AIB 8 3.262 -12.741 -2.339 70 HB23 AIB 8 HB23 AIB 8 3.287 -11.653 -3.726 71 H GLY 9 HN GLY 9 2.160 -11.889 -0.634 72 HA2 GLY 9 HA2 GLY 9 1.871 -12.661 1.508 73 HA3 GLY 9 HA1 GLY 9 3.551 -12.276 1.830 74 H CYS 10 HN CYS 10 1.765 -9.623 0.609 75 HA CYS 10 HA CYS 10 1.829 -8.463 3.286 76 HB2 CYS 10 HB2 CYS 10 2.879 -7.319 1.288 77 HB3 CYS 10 HB1 CYS 10 1.247 -7.017 0.710 78 H GLY 11 HN GLY 11 -0.442 -7.935 0.563 79 HA2 GLY 11 HA2 GLY 11 -2.731 -7.939 0.506 80 HA3 GLY 11 HA1 GLY 11 -2.663 -9.128 1.794 81 H LYS 12 HN LYS 12 -1.414 -5.860 1.990 82 HA LYS 12 HA LYS 12 -3.066 -5.328 4.305 83 HB2 LYS 12 HB2 LYS 12 -0.577 -4.658 3.904 84 HB3 LYS 12 HB1 LYS 12 -1.251 -3.338 2.963 85 HG2 LYS 12 HG2 LYS 12 -0.802 -2.506 5.125 86 HG3 LYS 12 HG1 LYS 12 -2.552 -2.672 4.985 87 HD2 LYS 12 HD2 LYS 12 -2.568 -4.621 6.327 88 HD3 LYS 12 HD1 LYS 12 -0.816 -4.799 6.215 89 HE2 LYS 12 HE2 LYS 12 -1.531 -3.932 8.403 90 HE3 LYS 12 HE1 LYS 12 -0.493 -2.801 7.536 91 HZ1 LYS 12 HZ1 LYS 12 -3.451 -2.652 7.736 92 HZ2 LYS 12 HZ2 LYS 12 -2.481 -1.581 6.862 93 HZ3 LYS 12 HZ3 LYS 12 -2.346 -1.659 8.541 94 H ARG 13 HN ARG 13 -5.036 -4.409 4.155 95 HA ARG 13 HA ARG 13 -5.778 -3.230 1.575 96 HB2 ARG 13 HB2 ARG 13 -7.500 -4.299 3.813 97 HB3 ARG 13 HB1 ARG 13 -8.124 -3.566 2.342 98 HG2 ARG 13 HG2 ARG 13 -7.018 -5.325 1.025 99 HG3 ARG 13 HG1 ARG 13 -6.479 -6.078 2.525 100 HD2 ARG 13 HD2 ARG 13 -9.356 -5.580 1.777 101 HD3 ARG 13 HD1 ARG 13 -8.519 -7.118 1.585 102 HE ARG 13 HE ARG 13 -8.195 -6.474 4.227 103 HH11 ARG 13 HH11 ARG 13 -11.991 -7.457 3.339 104 HH12 ARG 13 HH12 ARG 13 -10.936 -6.878 2.090 105 HH21 ARG 13 HH21 ARG 13 -9.586 -7.249 5.885 106 HH22 ARG 13 HH22 ARG 13 -11.220 -7.679 5.491 107 H PHE 14 HN PHE 14 -6.621 -1.242 1.354 108 HA PHE 14 HA PHE 14 -6.899 0.433 3.752 109 HB2 PHE 14 HB2 PHE 14 -5.607 1.322 1.166 110 HB3 PHE 14 HB1 PHE 14 -5.748 2.251 2.653 111 HD1 PHE 14 HD1 PHE 14 -4.442 1.614 4.633 112 HD2 PHE 14 HD2 PHE 14 -3.888 -0.271 0.866 113 HE1 PHE 14 HE1 PHE 14 -2.280 0.731 5.395 114 HE2 PHE 14 HE2 PHE 14 -1.718 -1.147 1.618 115 HZ PHE 14 HZ PHE 14 -0.916 -0.647 3.888 116 H THR 15 HN THR 15 -8.334 2.237 3.487 117 HA THR 15 HA THR 15 -10.253 1.833 1.301 118 HB THR 15 HB THR 15 -11.154 1.623 3.598 119 HG1 THR 15 HG1 THR 15 -12.086 3.818 2.028 120 HG21 THR 15 HG21 THR 15 -10.399 4.535 3.825 121 HG22 THR 15 HG22 THR 15 -9.733 3.199 4.763 122 HG23 THR 15 HG23 THR 15 -11.422 3.662 4.962 123 H ARG 16 HN ARG 16 -7.626 3.518 1.655 124 HA ARG 16 HA ARG 16 -8.694 5.835 0.214 125 HB2 ARG 16 HB2 ARG 16 -6.573 5.948 2.369 126 HB3 ARG 16 HB1 ARG 16 -7.021 7.292 1.332 127 HG2 ARG 16 HG2 ARG 16 -9.358 7.059 2.274 128 HG3 ARG 16 HG1 ARG 16 -8.660 5.967 3.470 129 HD2 ARG 16 HD2 ARG 16 -7.889 8.846 3.002 130 HD3 ARG 16 HD1 ARG 16 -8.821 8.221 4.359 131 HE ARG 16 HE ARG 16 -6.505 6.819 4.497 132 HH11 ARG 16 HH11 ARG 16 -5.875 10.719 5.239 133 HH12 ARG 16 HH12 ARG 16 -7.275 10.225 4.344 134 HH21 ARG 16 HH21 ARG 16 -4.654 7.457 5.706 135 HH22 ARG 16 HH22 ARG 16 -4.397 9.151 6.021 136 H SER 17 HN SER 17 -7.572 6.368 -1.569 137 HA SER 17 HA SER 17 -5.821 4.473 -2.698 138 HB2 SER 17 HB2 SER 17 -6.099 7.310 -3.674 139 HB3 SER 17 HB1 SER 17 -5.861 5.840 -4.616 140 HG SER 17 HG SER 17 -7.933 5.594 -4.688 141 H ASP 18 HN ASP 18 -5.284 7.659 -1.279 142 HA ASP 18 HA ASP 18 -2.510 7.781 -1.904 143 HB2 ASP 18 HB2 ASP 18 -2.450 9.686 -0.360 144 HB3 ASP 18 HB1 ASP 18 -3.818 9.809 -1.460 145 H GLU 19 HN GLU 19 -4.366 6.456 0.703 146 HA GLU 19 HA GLU 19 -2.298 6.139 2.591 147 HB2 GLU 19 HB2 GLU 19 -4.782 5.907 3.010 148 HB3 GLU 19 HB1 GLU 19 -4.691 4.334 2.238 149 HG2 GLU 19 HG2 GLU 19 -4.634 4.014 4.584 150 HG3 GLU 19 HG1 GLU 19 -3.029 3.660 3.947 151 H LEU 20 HN LEU 20 -3.577 4.022 0.054 152 HA LEU 20 HA LEU 20 -1.807 1.873 0.470 153 HB2 LEU 20 HB2 LEU 20 -3.777 1.536 -0.836 154 HB3 LEU 20 HB1 LEU 20 -3.325 2.801 -1.960 155 HG LEU 20 HG LEU 20 -1.465 1.423 -2.780 156 HD11 LEU 20 HD11 LEU 20 -2.528 -0.664 -0.888 157 HD12 LEU 20 HD12 LEU 20 -0.981 0.172 -0.757 158 HD13 LEU 20 HD13 LEU 20 -1.282 -0.919 -2.108 159 HD21 LEU 20 HD21 LEU 20 -3.712 1.285 -3.816 160 HD22 LEU 20 HD22 LEU 20 -4.063 -0.106 -2.786 161 HD23 LEU 20 HD23 LEU 20 -2.772 -0.197 -3.982 162 H GLN 21 HN GLN 21 -1.587 4.719 -1.650 163 HA GLN 21 HA GLN 21 0.841 4.018 -2.883 164 HB2 GLN 21 HB2 GLN 21 -0.363 6.732 -2.330 165 HB3 GLN 21 HB1 GLN 21 1.067 6.484 -3.324 166 HG2 GLN 21 HG2 GLN 21 -1.594 5.208 -3.900 167 HG3 GLN 21 HG1 GLN 21 -1.086 6.754 -4.572 168 HE21 GLN 21 HE21 GLN 21 -1.228 5.928 -6.662 169 HE22 GLN 21 HE22 GLN 21 -0.035 4.852 -7.302 170 H ARG 22 HN ARG 22 0.192 5.958 0.004 171 HA ARG 22 HA ARG 22 2.828 6.517 0.733 172 HB2 ARG 22 HB2 ARG 22 0.922 7.599 1.788 173 HB3 ARG 22 HB1 ARG 22 0.391 6.065 2.458 174 HG2 ARG 22 HG2 ARG 22 2.458 5.972 3.801 175 HG3 ARG 22 HG1 ARG 22 2.900 7.563 3.176 176 HD2 ARG 22 HD2 ARG 22 0.883 8.521 4.137 177 HD3 ARG 22 HD1 ARG 22 0.391 6.933 4.725 178 HE ARG 22 HE ARG 22 2.898 7.416 5.784 179 HH11 ARG 22 HH11 ARG 22 -0.045 9.506 7.538 180 HH12 ARG 22 HH12 ARG 22 -0.276 8.877 5.940 181 HH21 ARG 22 HH21 ARG 22 1.945 9.143 8.647 182 HH22 ARG 22 HH22 ARG 22 3.210 8.238 7.875 183 H HIS 23 HN HIS 23 0.747 3.766 1.521 184 HA HIS 23 HA HIS 23 2.510 2.408 3.211 185 HB2 HIS 23 HB2 HIS 23 0.254 1.675 3.183 186 HB3 HIS 23 HB1 HIS 23 0.266 1.463 1.438 187 HD1 HIS 23 HD1 HIS 23 1.193 -0.315 4.631 188 HD2 HIS 23 HD2 HIS 23 1.429 -0.865 0.504 189 HE1 HIS 23 HE1 HIS 23 1.868 -2.745 4.253 190 H LYS 24 HN LYS 24 2.141 2.272 -0.317 191 HA LYS 24 HA LYS 24 3.832 0.147 -0.874 192 HB2 LYS 24 HB2 LYS 24 3.335 2.676 -2.435 193 HB3 LYS 24 HB1 LYS 24 4.315 1.356 -3.051 194 HG2 LYS 24 HG2 LYS 24 2.372 -0.141 -2.881 195 HG3 LYS 24 HG1 LYS 24 1.395 1.223 -2.329 196 HD2 LYS 24 HD2 LYS 24 1.889 2.402 -4.428 197 HD3 LYS 24 HD1 LYS 24 2.830 1.017 -4.974 198 HE2 LYS 24 HE2 LYS 24 -0.107 0.963 -4.299 199 HE3 LYS 24 HE1 LYS 24 0.556 1.066 -5.927 200 HZ1 LYS 24 HZ1 LYS 24 1.612 -1.076 -5.595 201 HZ2 LYS 24 HZ2 LYS 24 -0.058 -1.197 -5.357 202 HZ3 LYS 24 HZ3 LYS 24 0.987 -1.175 -4.029 203 H ARG 25 HN ARG 25 4.634 3.377 0.124 204 HA ARG 25 HA ARG 25 7.318 3.383 -0.777 205 HB2 ARG 25 HB2 ARG 25 5.996 4.988 1.408 206 HB3 ARG 25 HB1 ARG 25 7.585 5.323 0.729 207 HG2 ARG 25 HG2 ARG 25 6.518 5.603 -1.493 208 HG3 ARG 25 HG1 ARG 25 4.948 5.415 -0.715 209 HD2 ARG 25 HD2 ARG 25 5.402 7.374 0.675 210 HD3 ARG 25 HD1 ARG 25 6.974 7.561 -0.105 211 HE ARG 25 HE ARG 25 4.754 7.526 -1.938 212 HH11 ARG 25 HH11 ARG 25 6.415 10.996 -0.787 213 HH12 ARG 25 HH12 ARG 25 6.768 9.544 0.094 214 HH21 ARG 25 HH21 ARG 25 4.302 9.434 -3.105 215 HH22 ARG 25 HH22 ARG 25 5.013 10.935 -2.601 216 H THR 26 HN THR 26 5.876 1.635 1.718 217 HA THR 26 HA THR 26 8.257 1.472 3.346 218 HB THR 26 HB THR 26 7.095 -0.287 4.592 219 HG1 THR 26 HG1 THR 26 4.848 0.091 2.889 220 HG21 THR 26 HG21 THR 26 5.229 1.038 5.440 221 HG22 THR 26 HG22 THR 26 5.297 2.067 4.010 222 HG23 THR 26 HG23 THR 26 6.639 2.059 5.154 223 H HIS 27 HN HIS 27 6.888 -0.169 0.616 224 HA HIS 27 HA HIS 27 8.784 -2.372 0.796 225 HB2 HIS 27 HB2 HIS 27 6.787 -1.697 -1.381 226 HB3 HIS 27 HB1 HIS 27 7.774 -3.150 -1.326 227 HD1 HIS 27 HD1 HIS 27 7.226 -4.710 0.978 228 HD2 HIS 27 HD2 HIS 27 4.348 -2.021 -0.406 229 HE1 HIS 27 HE1 HIS 27 4.981 -5.480 1.925 230 H THR 28 HN THR 28 8.068 0.381 -1.330 231 HA THR 28 HA THR 28 10.817 0.842 -1.878 232 HB THR 28 HB THR 28 10.497 -1.100 -3.355 233 HG1 THR 28 HG1 THR 28 11.328 -0.095 -5.221 234 HG21 THR 28 HG21 THR 28 8.124 -0.880 -3.838 235 HG22 THR 28 HG22 THR 28 9.051 -0.915 -5.339 236 HG23 THR 28 HG23 THR 28 8.426 0.615 -4.724 237 H GLY 29 HN GLY 29 7.446 1.391 -2.787 238 HA2 GLY 29 HA2 GLY 29 6.541 3.602 -2.466 239 HA3 GLY 29 HA1 GLY 29 8.096 4.257 -2.953 240 H GLU 30 HN GLU 30 7.168 5.568 -4.477 241 HA GLU 30 HA GLU 30 5.443 4.621 -6.544 242 HB2 GLU 30 HB2 GLU 30 5.400 6.944 -5.768 243 HB3 GLU 30 HB1 GLU 30 7.066 7.163 -6.279 244 HG2 GLU 30 HG2 GLU 30 6.318 6.710 -8.617 245 HG3 GLU 30 HG1 GLU 30 4.657 6.737 -8.021 246 H LYS 31 HN LYS 31 8.881 5.258 -6.213 247 HA LYS 31 HA LYS 31 9.428 4.736 -8.995 248 HB2 LYS 31 HB2 LYS 31 11.390 4.950 -6.707 249 HB3 LYS 31 HB1 LYS 31 11.758 5.062 -8.420 250 HG2 LYS 31 HG2 LYS 31 10.100 7.012 -6.838 251 HG3 LYS 31 HG1 LYS 31 11.765 7.251 -7.369 252 HD2 LYS 31 HD2 LYS 31 10.985 7.035 -9.717 253 HD3 LYS 31 HD1 LYS 31 9.327 6.943 -9.119 254 HE2 LYS 31 HE2 LYS 31 11.233 9.252 -8.746 255 HE3 LYS 31 HE1 LYS 31 9.869 9.203 -9.858 256 HZ1 LYS 31 HZ1 LYS 31 8.360 9.072 -8.009 257 HZ2 LYS 31 HZ2 LYS 31 9.383 10.402 -7.793 258 HZ3 LYS 31 HZ3 LYS 31 9.645 8.989 -6.905 259 HN1 NH2 32 HN1 NH2 32 10.862 3.233 -6.126 260 HN2 NH2 32 HN2 NH2 32 10.791 1.608 -6.722 Start of MODEL 4 1 H1 ARG 1 HT1 ARG 1 -13.564 2.975 -2.391 2 H2 ARG 1 HT2 ARG 1 -14.626 1.691 -2.114 3 H3 ARG 1 HT3 ARG 1 -14.706 2.556 -3.562 4 HA ARG 1 HA ARG 1 -13.635 0.440 -3.909 5 HB2 ARG 1 HB2 ARG 1 -11.785 2.823 -4.056 6 HB3 ARG 1 HB1 ARG 1 -11.474 1.280 -4.839 7 HG2 ARG 1 HG2 ARG 1 -13.414 1.543 -6.237 8 HG3 ARG 1 HG1 ARG 1 -13.863 3.025 -5.389 9 HD2 ARG 1 HD2 ARG 1 -12.769 3.516 -7.516 10 HD3 ARG 1 HD1 ARG 1 -11.820 4.097 -6.152 11 HE ARG 1 HE ARG 1 -11.061 1.475 -7.075 12 HH11 ARG 1 HH11 ARG 1 -9.009 4.759 -8.155 13 HH12 ARG 1 HH12 ARG 1 -10.562 4.923 -7.404 14 HH21 ARG 1 HH21 ARG 1 -8.109 2.670 -8.507 15 HH22 ARG 1 HH22 ARG 1 -8.989 1.252 -8.031 16 HA PRO 2 HA PRO 2 -11.161 -0.773 -0.316 17 HB2 PRO 2 HB2 PRO 2 -11.345 -3.453 -1.414 18 HB3 PRO 2 HB1 PRO 2 -12.006 -2.836 0.099 19 HG2 PRO 2 HG2 PRO 2 -13.554 -3.577 -2.012 20 HG3 PRO 2 HG1 PRO 2 -14.034 -2.334 -0.842 21 HD2 PRO 2 HD2 PRO 2 -12.894 -2.009 -3.593 22 HD3 PRO 2 HD1 PRO 2 -14.186 -1.090 -2.788 23 H PHE 3 HN PHE 3 -9.060 -0.361 -0.543 24 HA PHE 3 HA PHE 3 -7.660 -1.215 -2.964 25 HB2 PHE 3 HB2 PHE 3 -6.844 0.647 -0.722 26 HB3 PHE 3 HB1 PHE 3 -5.833 0.253 -2.105 27 HD1 PHE 3 HD1 PHE 3 -6.573 0.907 -4.386 28 HD2 PHE 3 HD2 PHE 3 -8.555 2.260 -0.875 29 HE1 PHE 3 HE1 PHE 3 -7.642 2.699 -5.687 30 HE2 PHE 3 HE2 PHE 3 -9.630 4.051 -2.167 31 HZ PHE 3 HZ PHE 3 -9.178 4.273 -4.579 32 H NLE 4 HN NLE 4 -5.937 -2.618 -2.941 33 HA NLE 4 HA NLE 4 -5.215 -3.806 -0.361 34 HB2 NLE 4 HB1 NLE 4 -6.034 -5.352 -2.822 35 HB3 NLE 4 HB2 NLE 4 -6.934 -5.254 -1.317 36 HG2 NLE 4 HG1 NLE 4 -5.224 -6.468 -0.149 37 HG3 NLE 4 HG2 NLE 4 -4.175 -6.435 -1.569 38 HD2 NLE 4 HD1 NLE 4 -5.846 -7.773 -2.802 39 HD3 NLE 4 HD2 NLE 4 -6.832 -7.853 -1.334 40 HE1 NLE 4 HE1 NLE 4 -4.996 -8.964 -0.166 41 HE2 NLE 4 HE2 NLE 4 -4.013 -8.886 -1.629 42 HE3 NLE 4 HE3 NLE 4 -5.477 -9.869 -1.601 43 H CYS 5 HN CYS 5 -3.104 -3.856 -0.138 44 HA CYS 5 HA CYS 5 -1.329 -3.414 -2.337 45 HB2 CYS 5 HB2 CYS 5 -0.683 -2.558 -0.190 46 HB3 CYS 5 HB1 CYS 5 -0.829 -4.150 0.542 47 H THR 6 HN THR 6 -1.248 -4.990 -3.816 48 HA THR 6 HA THR 6 -1.267 -7.776 -2.992 49 HB THR 6 HB THR 6 -0.984 -6.784 -5.827 50 HG1 THR 6 HG1 THR 6 -3.137 -6.552 -4.080 51 HG21 THR 6 HG21 THR 6 -0.735 -9.194 -5.440 52 HG22 THR 6 HG22 THR 6 -2.217 -8.849 -6.329 53 HG23 THR 6 HG23 THR 6 -2.289 -9.227 -4.609 54 H TRP 7 HN TRP 7 0.935 -6.586 -1.992 55 HA TRP 7 HA TRP 7 3.202 -7.185 -3.703 56 HB2 TRP 7 HB2 TRP 7 3.200 -5.271 -2.051 57 HB3 TRP 7 HB1 TRP 7 3.189 -6.467 -0.765 58 HD1 TRP 7 HD1 TRP 7 5.434 -7.950 -0.458 59 HE1 TRP 7 HE1 TRP 7 7.881 -7.437 -1.072 60 HE3 TRP 7 HE3 TRP 7 4.655 -4.107 -3.723 61 HZ2 TRP 7 HZ2 TRP 7 9.292 -5.626 -2.716 62 HZ3 TRP 7 HZ3 TRP 7 6.605 -3.028 -4.768 63 HH2 TRP 7 HH2 TRP 7 8.874 -3.772 -4.275 64 H AIB 8 HN AIB 8 4.641 -8.876 -3.301 65 HB11 AIB 8 HB11 AIB 8 6.472 -10.499 -2.520 66 HB12 AIB 8 HB12 AIB 8 5.631 -11.014 -3.983 67 HB13 AIB 8 HB13 AIB 8 5.894 -12.158 -2.667 68 HB21 AIB 8 HB21 AIB 8 3.342 -11.641 -3.925 69 HB22 AIB 8 HB22 AIB 8 2.330 -11.332 -2.516 70 HB23 AIB 8 HB23 AIB 8 3.490 -12.659 -2.494 71 H GLY 9 HN GLY 9 2.553 -11.458 -0.653 72 HA2 GLY 9 HA2 GLY 9 2.687 -12.351 1.503 73 HA3 GLY 9 HA1 GLY 9 4.367 -11.857 1.581 74 H CYS 10 HN CYS 10 1.613 -9.815 0.732 75 HA CYS 10 HA CYS 10 1.932 -8.463 3.317 76 HB2 CYS 10 HB2 CYS 10 3.039 -7.246 1.421 77 HB3 CYS 10 HB1 CYS 10 1.450 -7.047 0.702 78 H GLY 11 HN GLY 11 -0.231 -7.704 0.597 79 HA2 GLY 11 HA2 GLY 11 -2.503 -7.835 0.392 80 HA3 GLY 11 HA1 GLY 11 -2.455 -9.130 1.572 81 H LYS 12 HN LYS 12 -1.430 -5.786 2.097 82 HA LYS 12 HA LYS 12 -3.298 -5.552 4.288 83 HB2 LYS 12 HB2 LYS 12 -1.288 -3.596 3.159 84 HB3 LYS 12 HB1 LYS 12 -2.309 -3.263 4.550 85 HG2 LYS 12 HG2 LYS 12 -0.255 -5.456 4.360 86 HG3 LYS 12 HG1 LYS 12 -0.064 -3.922 5.208 87 HD2 LYS 12 HD2 LYS 12 -1.999 -4.534 6.641 88 HD3 LYS 12 HD1 LYS 12 -2.038 -6.110 5.848 89 HE2 LYS 12 HE2 LYS 12 -0.855 -6.247 7.968 90 HE3 LYS 12 HE1 LYS 12 0.240 -6.555 6.621 91 HZ1 LYS 12 HZ1 LYS 12 1.180 -5.086 8.337 92 HZ2 LYS 12 HZ2 LYS 12 -0.019 -3.941 8.002 93 HZ3 LYS 12 HZ3 LYS 12 1.113 -4.352 6.818 94 H ARG 13 HN ARG 13 -5.074 -4.201 4.381 95 HA ARG 13 HA ARG 13 -6.041 -3.332 1.739 96 HB2 ARG 13 HB2 ARG 13 -7.622 -4.185 4.172 97 HB3 ARG 13 HB1 ARG 13 -8.315 -3.654 2.645 98 HG2 ARG 13 HG2 ARG 13 -7.341 -5.562 1.508 99 HG3 ARG 13 HG1 ARG 13 -6.570 -6.082 3.010 100 HD2 ARG 13 HD2 ARG 13 -8.827 -6.255 4.035 101 HD3 ARG 13 HD1 ARG 13 -9.527 -5.895 2.458 102 HE ARG 13 HE ARG 13 -8.109 -8.002 1.804 103 HH11 ARG 13 HH11 ARG 13 -10.299 -9.169 4.967 104 HH12 ARG 13 HH12 ARG 13 -9.965 -7.485 4.729 105 HH21 ARG 13 HH21 ARG 13 -8.551 -10.220 2.115 106 HH22 ARG 13 HH22 ARG 13 -9.489 -10.728 3.483 107 H PHE 14 HN PHE 14 -6.812 -1.314 1.450 108 HA PHE 14 HA PHE 14 -6.929 0.500 3.763 109 HB2 PHE 14 HB2 PHE 14 -5.634 1.196 1.116 110 HB3 PHE 14 HB1 PHE 14 -5.707 2.204 2.554 111 HD1 PHE 14 HD1 PHE 14 -4.390 1.598 4.553 112 HD2 PHE 14 HD2 PHE 14 -3.973 -0.455 0.856 113 HE1 PHE 14 HE1 PHE 14 -2.235 0.680 5.310 114 HE2 PHE 14 HE2 PHE 14 -1.818 -1.370 1.600 115 HZ PHE 14 HZ PHE 14 -0.955 -0.810 3.850 116 H THR 15 HN THR 15 -8.333 2.306 3.458 117 HA THR 15 HA THR 15 -10.313 1.919 1.327 118 HB THR 15 HB THR 15 -10.536 3.791 3.690 119 HG1 THR 15 HG1 THR 15 -10.393 1.154 3.784 120 HG21 THR 15 HG21 THR 15 -12.938 3.578 3.299 121 HG22 THR 15 HG22 THR 15 -12.639 2.461 1.969 122 HG23 THR 15 HG23 THR 15 -12.127 4.144 1.839 123 H ARG 16 HN ARG 16 -7.607 3.712 2.024 124 HA ARG 16 HA ARG 16 -8.462 5.965 0.332 125 HB2 ARG 16 HB2 ARG 16 -6.143 5.857 2.257 126 HB3 ARG 16 HB1 ARG 16 -6.712 7.273 1.393 127 HG2 ARG 16 HG2 ARG 16 -8.668 7.401 2.706 128 HG3 ARG 16 HG1 ARG 16 -8.401 5.795 3.381 129 HD2 ARG 16 HD2 ARG 16 -6.378 6.605 4.503 130 HD3 ARG 16 HD1 ARG 16 -6.653 8.210 3.831 131 HE ARG 16 HE ARG 16 -8.910 7.902 5.125 132 HH11 ARG 16 HH11 ARG 16 -5.673 7.028 6.156 133 HH12 ARG 16 HH12 ARG 16 -6.022 7.242 7.840 134 HH21 ARG 16 HH21 ARG 16 -9.355 8.213 7.342 135 HH22 ARG 16 HH22 ARG 16 -8.115 7.916 8.515 136 H SER 17 HN SER 17 -7.436 6.253 -1.574 137 HA SER 17 HA SER 17 -5.643 4.258 -2.529 138 HB2 SER 17 HB2 SER 17 -5.499 5.850 -4.526 139 HB3 SER 17 HB1 SER 17 -7.104 5.238 -4.128 140 HG SER 17 HG SER 17 -7.689 7.229 -3.917 141 H ASP 18 HN ASP 18 -5.301 7.502 -1.273 142 HA ASP 18 HA ASP 18 -2.536 7.753 -1.939 143 HB2 ASP 18 HB2 ASP 18 -2.555 9.748 -0.555 144 HB3 ASP 18 HB1 ASP 18 -3.983 9.722 -1.580 145 H GLU 19 HN GLU 19 -4.327 6.441 0.731 146 HA GLU 19 HA GLU 19 -2.168 6.174 2.549 147 HB2 GLU 19 HB2 GLU 19 -4.563 5.963 3.193 148 HB3 GLU 19 HB1 GLU 19 -4.638 4.444 2.314 149 HG2 GLU 19 HG2 GLU 19 -4.380 3.830 4.534 150 HG3 GLU 19 HG1 GLU 19 -2.770 3.658 3.842 151 H LEU 20 HN LEU 20 -3.583 4.038 0.099 152 HA LEU 20 HA LEU 20 -1.830 1.876 0.404 153 HB2 LEU 20 HB2 LEU 20 -3.808 1.623 -0.913 154 HB3 LEU 20 HB1 LEU 20 -3.326 2.916 -1.994 155 HG LEU 20 HG LEU 20 -1.434 1.507 -2.778 156 HD11 LEU 20 HD11 LEU 20 -1.179 0.098 -0.810 157 HD12 LEU 20 HD12 LEU 20 -1.432 -0.877 -2.257 158 HD13 LEU 20 HD13 LEU 20 -2.755 -0.632 -1.118 159 HD21 LEU 20 HD21 LEU 20 -4.116 0.166 -3.066 160 HD22 LEU 20 HD22 LEU 20 -2.754 0.071 -4.181 161 HD23 LEU 20 HD23 LEU 20 -3.611 1.597 -3.962 162 H GLN 21 HN GLN 21 -1.603 4.741 -1.685 163 HA GLN 21 HA GLN 21 0.861 4.157 -2.873 164 HB2 GLN 21 HB2 GLN 21 -0.416 6.800 -2.168 165 HB3 GLN 21 HB1 GLN 21 1.083 6.679 -3.076 166 HG2 GLN 21 HG2 GLN 21 -0.039 5.492 -4.851 167 HG3 GLN 21 HG1 GLN 21 -1.540 5.475 -3.927 168 HE21 GLN 21 HE21 GLN 21 -2.753 7.335 -3.770 169 HE22 GLN 21 HE22 GLN 21 -2.477 8.720 -4.768 170 H ARG 22 HN ARG 22 0.142 5.997 0.062 171 HA ARG 22 HA ARG 22 2.727 6.585 0.890 172 HB2 ARG 22 HB2 ARG 22 0.712 7.543 1.903 173 HB3 ARG 22 HB1 ARG 22 0.274 5.971 2.547 174 HG2 ARG 22 HG2 ARG 22 2.354 6.014 3.904 175 HG3 ARG 22 HG1 ARG 22 2.627 7.666 3.341 176 HD2 ARG 22 HD2 ARG 22 0.190 6.705 4.841 177 HD3 ARG 22 HD1 ARG 22 1.534 7.602 5.543 178 HE ARG 22 HE ARG 22 0.834 9.326 3.717 179 HH11 ARG 22 HH11 ARG 22 -2.600 8.497 5.634 180 HH12 ARG 22 HH12 ARG 22 -1.359 7.286 5.538 181 HH21 ARG 22 HH21 ARG 22 -2.302 10.539 4.641 182 HH22 ARG 22 HH22 ARG 22 -0.825 10.893 3.802 183 H HIS 23 HN HIS 23 0.737 3.736 1.425 184 HA HIS 23 HA HIS 23 2.506 2.402 3.163 185 HB2 HIS 23 HB2 HIS 23 0.244 1.668 3.152 186 HB3 HIS 23 HB1 HIS 23 0.253 1.437 1.407 187 HD1 HIS 23 HD1 HIS 23 1.447 -0.216 4.606 188 HD2 HIS 23 HD2 HIS 23 1.250 -0.933 0.506 189 HE1 HIS 23 HE1 HIS 23 2.181 -2.627 4.249 190 H LYS 24 HN LYS 24 2.073 2.238 -0.363 191 HA LYS 24 HA LYS 24 3.826 0.141 -0.899 192 HB2 LYS 24 HB2 LYS 24 3.104 2.565 -2.539 193 HB3 LYS 24 HB1 LYS 24 4.159 1.300 -3.147 194 HG2 LYS 24 HG2 LYS 24 2.369 -0.332 -2.916 195 HG3 LYS 24 HG1 LYS 24 1.307 0.911 -2.248 196 HD2 LYS 24 HD2 LYS 24 1.440 2.164 -4.332 197 HD3 LYS 24 HD1 LYS 24 2.549 0.968 -4.998 198 HE2 LYS 24 HE2 LYS 24 -0.256 0.341 -4.093 199 HE3 LYS 24 HE1 LYS 24 0.171 0.748 -5.754 200 HZ1 LYS 24 HZ1 LYS 24 0.048 -1.642 -5.417 201 HZ2 LYS 24 HZ2 LYS 24 1.236 -1.561 -4.218 202 HZ3 LYS 24 HZ3 LYS 24 1.625 -1.177 -5.817 203 H ARG 25 HN ARG 25 4.503 3.428 -0.030 204 HA ARG 25 HA ARG 25 7.139 3.628 -0.972 205 HB2 ARG 25 HB2 ARG 25 5.904 4.939 1.452 206 HB3 ARG 25 HB1 ARG 25 7.394 5.441 0.667 207 HG2 ARG 25 HG2 ARG 25 6.112 5.925 -1.383 208 HG3 ARG 25 HG1 ARG 25 4.629 5.500 -0.527 209 HD2 ARG 25 HD2 ARG 25 4.829 7.874 -0.462 210 HD3 ARG 25 HD1 ARG 25 5.191 7.268 1.152 211 HE ARG 25 HE ARG 25 7.334 7.963 -0.745 212 HH11 ARG 25 HH11 ARG 25 7.075 9.270 3.044 213 HH12 ARG 25 HH12 ARG 25 5.817 8.274 2.397 214 HH21 ARG 25 HH21 ARG 25 8.986 9.287 0.105 215 HH22 ARG 25 HH22 ARG 25 8.879 9.853 1.742 216 H THR 26 HN THR 26 5.831 1.797 1.631 217 HA THR 26 HA THR 26 8.198 1.695 3.220 218 HB THR 26 HB THR 26 7.171 -0.204 4.380 219 HG1 THR 26 HG1 THR 26 4.898 0.036 2.697 220 HG21 THR 26 HG21 THR 26 5.213 2.027 3.836 221 HG22 THR 26 HG22 THR 26 6.507 2.050 5.034 222 HG23 THR 26 HG23 THR 26 5.161 0.923 5.211 223 H HIS 27 HN HIS 27 6.753 -0.485 0.813 224 HA HIS 27 HA HIS 27 8.782 -2.458 0.975 225 HB2 HIS 27 HB2 HIS 27 6.908 -1.828 -1.316 226 HB3 HIS 27 HB1 HIS 27 7.886 -3.284 -1.176 227 HD1 HIS 27 HD1 HIS 27 7.225 -4.811 1.088 228 HD2 HIS 27 HD2 HIS 27 4.436 -2.073 -0.378 229 HE1 HIS 27 HE1 HIS 27 4.951 -5.521 2.003 230 H THR 28 HN THR 28 8.306 0.405 -0.990 231 HA THR 28 HA THR 28 10.621 -0.104 -2.626 232 HB THR 28 HB THR 28 10.136 2.243 -3.465 233 HG1 THR 28 HG1 THR 28 7.610 2.072 -2.283 234 HG21 THR 28 HG21 THR 28 7.913 0.199 -3.569 235 HG22 THR 28 HG22 THR 28 9.316 0.264 -4.635 236 HG23 THR 28 HG23 THR 28 8.111 1.550 -4.684 237 H GLY 29 HN GLY 29 10.409 0.671 0.480 238 HA2 GLY 29 HA2 GLY 29 12.698 2.531 0.397 239 HA3 GLY 29 HA1 GLY 29 11.564 2.413 1.736 240 H GLU 30 HN GLU 30 12.148 -0.637 0.582 241 HA GLU 30 HA GLU 30 13.949 -1.215 2.806 242 HB2 GLU 30 HB2 GLU 30 12.513 -3.080 0.909 243 HB3 GLU 30 HB1 GLU 30 13.480 -3.581 2.284 244 HG2 GLU 30 HG2 GLU 30 11.902 -2.392 3.771 245 HG3 GLU 30 HG1 GLU 30 10.903 -2.035 2.361 246 H LYS 31 HN LYS 31 15.923 -2.331 2.529 247 HA LYS 31 HA LYS 31 17.019 -2.159 -0.200 248 HB2 LYS 31 HB2 LYS 31 18.026 -0.586 1.470 249 HB3 LYS 31 HB1 LYS 31 18.543 -1.978 2.408 250 HG2 LYS 31 HG2 LYS 31 19.906 -2.731 0.509 251 HG3 LYS 31 HG1 LYS 31 19.418 -1.293 -0.388 252 HD2 LYS 31 HD2 LYS 31 20.437 0.122 1.330 253 HD3 LYS 31 HD1 LYS 31 20.923 -1.318 2.229 254 HE2 LYS 31 HE2 LYS 31 22.283 -2.032 0.316 255 HE3 LYS 31 HE1 LYS 31 21.818 -0.572 -0.553 256 HZ1 LYS 31 HZ1 LYS 31 23.360 -0.683 1.980 257 HZ2 LYS 31 HZ2 LYS 31 22.878 0.737 1.201 258 HZ3 LYS 31 HZ3 LYS 31 23.976 -0.307 0.452 259 HN1 NH2 32 HN1 NH2 32 16.469 -4.233 -0.777 260 HN2 NH2 32 HN2 NH2 32 17.172 -5.642 -0.062 Start of MODEL 5 1 H1 ARG 1 HT1 ARG 1 -15.534 1.763 -3.542 2 H2 ARG 1 HT2 ARG 1 -14.511 2.537 -2.444 3 H3 ARG 1 HT3 ARG 1 -15.127 1.006 -2.087 4 HA ARG 1 HA ARG 1 -13.916 0.060 -3.932 5 HB2 ARG 1 HB2 ARG 1 -13.163 2.926 -4.307 6 HB3 ARG 1 HB1 ARG 1 -12.005 1.678 -4.747 7 HG2 ARG 1 HG2 ARG 1 -14.818 1.850 -5.806 8 HG3 ARG 1 HG1 ARG 1 -13.384 2.453 -6.639 9 HD2 ARG 1 HD2 ARG 1 -13.941 -0.404 -5.854 10 HD3 ARG 1 HD1 ARG 1 -13.976 0.262 -7.483 11 HE ARG 1 HE ARG 1 -11.463 0.815 -6.694 12 HH11 ARG 1 HH11 ARG 1 -11.978 -3.166 -6.782 13 HH12 ARG 1 HH12 ARG 1 -13.355 -2.124 -6.634 14 HH21 ARG 1 HH21 ARG 1 -9.865 -2.271 -6.938 15 HH22 ARG 1 HH22 ARG 1 -9.643 -0.551 -6.894 16 HA PRO 2 HA PRO 2 -11.064 -0.329 -0.475 17 HB2 PRO 2 HB2 PRO 2 -10.617 -2.955 -0.741 18 HB3 PRO 2 HB1 PRO 2 -12.128 -2.346 -0.051 19 HG2 PRO 2 HG2 PRO 2 -11.577 -3.375 -2.801 20 HG3 PRO 2 HG1 PRO 2 -12.992 -3.643 -1.768 21 HD2 PRO 2 HD2 PRO 2 -12.874 -1.796 -3.822 22 HD3 PRO 2 HD1 PRO 2 -13.994 -1.706 -2.448 23 H PHE 3 HN PHE 3 -8.840 -0.428 -0.409 24 HA PHE 3 HA PHE 3 -7.489 -0.826 -2.993 25 HB2 PHE 3 HB2 PHE 3 -6.873 1.125 -0.770 26 HB3 PHE 3 HB1 PHE 3 -5.792 0.811 -2.122 27 HD1 PHE 3 HD1 PHE 3 -6.457 1.418 -4.407 28 HD2 PHE 3 HD2 PHE 3 -8.820 2.463 -1.029 29 HE1 PHE 3 HE1 PHE 3 -7.677 3.061 -5.774 30 HE2 PHE 3 HE2 PHE 3 -10.045 4.102 -2.387 31 HZ PHE 3 HZ PHE 3 -9.477 4.405 -4.765 32 H NLE 4 HN NLE 4 -6.552 -2.750 -2.915 33 HA NLE 4 HA NLE 4 -5.362 -3.632 -0.376 34 HB2 NLE 4 HB1 NLE 4 -6.257 -5.246 -2.769 35 HB3 NLE 4 HB2 NLE 4 -7.117 -5.098 -1.245 36 HG2 NLE 4 HG1 NLE 4 -5.304 -6.238 -0.090 37 HG3 NLE 4 HG2 NLE 4 -4.402 -6.353 -1.603 38 HD2 NLE 4 HD1 NLE 4 -6.203 -7.719 -2.566 39 HD3 NLE 4 HD2 NLE 4 -7.086 -7.619 -1.034 40 HE1 NLE 4 HE1 NLE 4 -4.351 -8.827 -1.424 41 HE2 NLE 4 HE2 NLE 4 -5.855 -9.720 -1.201 42 HE3 NLE 4 HE3 NLE 4 -5.223 -8.719 0.106 43 H CYS 5 HN CYS 5 -3.251 -3.769 -0.209 44 HA CYS 5 HA CYS 5 -1.525 -3.350 -2.462 45 HB2 CYS 5 HB2 CYS 5 -0.892 -2.431 -0.305 46 HB3 CYS 5 HB1 CYS 5 -0.934 -4.032 0.418 47 H THR 6 HN THR 6 -1.472 -4.973 -3.877 48 HA THR 6 HA THR 6 -1.469 -7.721 -2.969 49 HB THR 6 HB THR 6 -1.385 -8.149 -5.506 50 HG1 THR 6 HG1 THR 6 -0.782 -6.204 -6.339 51 HG21 THR 6 HG21 THR 6 -3.725 -6.654 -4.312 52 HG22 THR 6 HG22 THR 6 -3.423 -8.386 -4.172 53 HG23 THR 6 HG23 THR 6 -3.784 -7.679 -5.745 54 H TRP 7 HN TRP 7 0.856 -6.090 -2.343 55 HA TRP 7 HA TRP 7 3.028 -6.855 -3.999 56 HB2 TRP 7 HB2 TRP 7 3.112 -4.985 -2.340 57 HB3 TRP 7 HB1 TRP 7 3.078 -6.179 -1.053 58 HD1 TRP 7 HD1 TRP 7 5.311 -7.580 -0.614 59 HE1 TRP 7 HE1 TRP 7 7.755 -7.193 -1.320 60 HE3 TRP 7 HE3 TRP 7 4.551 -4.072 -4.240 61 HZ2 TRP 7 HZ2 TRP 7 9.172 -5.600 -3.171 62 HZ3 TRP 7 HZ3 TRP 7 6.502 -3.165 -5.434 63 HH2 TRP 7 HH2 TRP 7 8.761 -3.913 -4.909 64 H AIB 8 HN AIB 8 4.546 -8.485 -3.658 65 HB11 AIB 8 HB11 AIB 8 6.436 -10.024 -2.859 66 HB12 AIB 8 HB12 AIB 8 5.706 -10.521 -4.385 67 HB13 AIB 8 HB13 AIB 8 5.977 -11.707 -3.108 68 HB21 AIB 8 HB21 AIB 8 3.442 -11.217 -4.507 69 HB22 AIB 8 HB22 AIB 8 2.353 -11.091 -3.129 70 HB23 AIB 8 HB23 AIB 8 3.588 -12.350 -3.161 71 H GLY 9 HN GLY 9 2.509 -11.405 -1.288 72 HA2 GLY 9 HA2 GLY 9 2.534 -12.416 0.798 73 HA3 GLY 9 HA1 GLY 9 4.214 -11.947 0.980 74 H CYS 10 HN CYS 10 1.820 -9.546 0.123 75 HA CYS 10 HA CYS 10 2.124 -8.444 2.830 76 HB2 CYS 10 HB2 CYS 10 2.956 -7.090 0.887 77 HB3 CYS 10 HB1 CYS 10 1.287 -6.953 0.353 78 H GLY 11 HN GLY 11 -0.367 -7.642 0.414 79 HA2 GLY 11 HA2 GLY 11 -2.649 -7.904 0.487 80 HA3 GLY 11 HA1 GLY 11 -2.427 -9.103 1.748 81 H LYS 12 HN LYS 12 -1.285 -5.789 1.935 82 HA LYS 12 HA LYS 12 -2.881 -5.317 4.304 83 HB2 LYS 12 HB2 LYS 12 -0.421 -4.499 3.666 84 HB3 LYS 12 HB1 LYS 12 -1.311 -3.152 2.975 85 HG2 LYS 12 HG2 LYS 12 -0.721 -2.462 5.128 86 HG3 LYS 12 HG1 LYS 12 -2.422 -2.915 5.245 87 HD2 LYS 12 HD2 LYS 12 -1.862 -5.011 6.257 88 HD3 LYS 12 HD1 LYS 12 -0.145 -4.761 5.943 89 HE2 LYS 12 HE2 LYS 12 -0.602 -4.318 8.265 90 HE3 LYS 12 HE1 LYS 12 -0.188 -2.810 7.453 91 HZ1 LYS 12 HZ1 LYS 12 -2.958 -3.707 8.031 92 HZ2 LYS 12 HZ2 LYS 12 -2.497 -2.212 7.383 93 HZ3 LYS 12 HZ3 LYS 12 -2.087 -2.608 8.972 94 H ARG 13 HN ARG 13 -4.836 -4.309 4.296 95 HA ARG 13 HA ARG 13 -5.734 -3.236 1.708 96 HB2 ARG 13 HB2 ARG 13 -7.351 -4.420 3.968 97 HB3 ARG 13 HB1 ARG 13 -8.030 -3.746 2.494 98 HG2 ARG 13 HG2 ARG 13 -6.800 -5.440 1.191 99 HG3 ARG 13 HG1 ARG 13 -6.226 -6.144 2.703 100 HD2 ARG 13 HD2 ARG 13 -8.522 -6.589 3.379 101 HD3 ARG 13 HD1 ARG 13 -9.112 -5.841 1.898 102 HE ARG 13 HE ARG 13 -7.386 -8.227 1.810 103 HH11 ARG 13 HH11 ARG 13 -10.934 -7.849 -0.049 104 HH12 ARG 13 HH12 ARG 13 -10.377 -6.584 0.999 105 HH21 ARG 13 HH21 ARG 13 -8.121 -9.891 0.425 106 HH22 ARG 13 HH22 ARG 13 -9.653 -9.732 -0.371 107 H PHE 14 HN PHE 14 -6.685 -1.293 1.530 108 HA PHE 14 HA PHE 14 -6.994 0.378 3.932 109 HB2 PHE 14 HB2 PHE 14 -5.714 1.299 1.345 110 HB3 PHE 14 HB1 PHE 14 -5.859 2.215 2.841 111 HD1 PHE 14 HD1 PHE 14 -4.512 1.597 4.803 112 HD2 PHE 14 HD2 PHE 14 -3.975 -0.259 1.018 113 HE1 PHE 14 HE1 PHE 14 -2.315 0.768 5.528 114 HE2 PHE 14 HE2 PHE 14 -1.776 -1.088 1.732 115 HZ PHE 14 HZ PHE 14 -0.963 -0.606 4.008 116 H THR 15 HN THR 15 -8.215 2.460 3.317 117 HA THR 15 HA THR 15 -10.295 1.827 1.328 118 HB THR 15 HB THR 15 -10.448 3.877 3.548 119 HG1 THR 15 HG1 THR 15 -10.350 1.334 3.917 120 HG21 THR 15 HG21 THR 15 -12.862 3.753 3.158 121 HG22 THR 15 HG22 THR 15 -12.602 2.576 1.871 122 HG23 THR 15 HG23 THR 15 -12.012 4.228 1.687 123 H ARG 16 HN ARG 16 -7.585 3.724 1.845 124 HA ARG 16 HA ARG 16 -8.526 5.770 -0.045 125 HB2 ARG 16 HB2 ARG 16 -6.576 6.067 2.245 126 HB3 ARG 16 HB1 ARG 16 -6.924 7.322 1.064 127 HG2 ARG 16 HG2 ARG 16 -9.248 7.380 1.796 128 HG3 ARG 16 HG1 ARG 16 -8.919 6.099 2.961 129 HD2 ARG 16 HD2 ARG 16 -7.634 8.827 2.939 130 HD3 ARG 16 HD1 ARG 16 -8.932 8.311 4.014 131 HE ARG 16 HE ARG 16 -6.954 6.480 4.427 132 HH11 ARG 16 HH11 ARG 16 -7.145 9.970 4.573 133 HH12 ARG 16 HH12 ARG 16 -5.941 10.113 5.814 134 HH21 ARG 16 HH21 ARG 16 -5.346 6.657 6.052 135 HH22 ARG 16 HH22 ARG 16 -4.917 8.237 6.646 136 H SER 17 HN SER 17 -7.366 6.105 -1.819 137 HA SER 17 HA SER 17 -5.435 4.207 -2.625 138 HB2 SER 17 HB2 SER 17 -5.223 5.780 -4.625 139 HB3 SER 17 HB1 SER 17 -6.837 5.148 -4.305 140 HG SER 17 HG SER 17 -6.046 7.690 -4.419 141 H ASP 18 HN ASP 18 -5.253 7.487 -1.425 142 HA ASP 18 HA ASP 18 -2.481 7.880 -1.900 143 HB2 ASP 18 HB2 ASP 18 -3.951 9.778 -1.488 144 HB3 ASP 18 HB1 ASP 18 -4.322 9.176 0.121 145 H GLU 19 HN GLU 19 -4.334 6.498 0.706 146 HA GLU 19 HA GLU 19 -2.206 6.241 2.559 147 HB2 GLU 19 HB2 GLU 19 -4.605 6.146 3.191 148 HB3 GLU 19 HB1 GLU 19 -4.745 4.612 2.346 149 HG2 GLU 19 HG2 GLU 19 -3.291 3.543 3.884 150 HG3 GLU 19 HG1 GLU 19 -2.867 5.079 4.640 151 H LEU 20 HN LEU 20 -3.657 4.056 0.171 152 HA LEU 20 HA LEU 20 -1.941 1.875 0.546 153 HB2 LEU 20 HB2 LEU 20 -3.904 1.614 -0.795 154 HB3 LEU 20 HB1 LEU 20 -3.397 2.881 -1.893 155 HG LEU 20 HG LEU 20 -1.518 1.445 -2.645 156 HD11 LEU 20 HD11 LEU 20 -2.838 -0.655 -0.935 157 HD12 LEU 20 HD12 LEU 20 -1.269 0.095 -0.636 158 HD13 LEU 20 HD13 LEU 20 -1.507 -0.917 -2.061 159 HD21 LEU 20 HD21 LEU 20 -4.171 0.042 -2.906 160 HD22 LEU 20 HD22 LEU 20 -2.820 0.013 -4.038 161 HD23 LEU 20 HD23 LEU 20 -3.737 1.500 -3.799 162 H GLN 21 HN GLN 21 -1.631 4.713 -1.567 163 HA GLN 21 HA GLN 21 0.780 3.999 -2.797 164 HB2 GLN 21 HB2 GLN 21 -0.660 5.877 -3.525 165 HB3 GLN 21 HB1 GLN 21 -0.189 6.777 -2.091 166 HG2 GLN 21 HG2 GLN 21 1.092 7.587 -3.916 167 HG3 GLN 21 HG1 GLN 21 2.169 6.660 -2.874 168 HE21 GLN 21 HE21 GLN 21 0.517 6.763 -5.923 169 HE22 GLN 21 HE22 GLN 21 1.410 5.492 -6.679 170 H ARG 22 HN ARG 22 0.215 6.019 0.066 171 HA ARG 22 HA ARG 22 2.821 6.528 0.829 172 HB2 ARG 22 HB2 ARG 22 0.841 7.526 1.893 173 HB3 ARG 22 HB1 ARG 22 0.438 5.975 2.606 174 HG2 ARG 22 HG2 ARG 22 2.539 6.038 3.881 175 HG3 ARG 22 HG1 ARG 22 2.877 7.633 3.204 176 HD2 ARG 22 HD2 ARG 22 1.913 7.915 5.384 177 HD3 ARG 22 HD1 ARG 22 0.740 8.438 4.177 178 HE ARG 22 HE ARG 22 0.336 5.713 4.877 179 HH11 ARG 22 HH11 ARG 22 -1.539 8.549 7.017 180 HH12 ARG 22 HH12 ARG 22 -0.200 8.984 6.006 181 HH21 ARG 22 HH21 ARG 22 -2.243 6.355 7.120 182 HH22 ARG 22 HH22 ARG 22 -1.424 5.136 6.194 183 H HIS 23 HN HIS 23 0.738 3.831 1.785 184 HA HIS 23 HA HIS 23 2.543 2.408 3.333 185 HB2 HIS 23 HB2 HIS 23 0.294 1.694 3.411 186 HB3 HIS 23 HB1 HIS 23 0.182 1.573 1.660 187 HD1 HIS 23 HD1 HIS 23 1.194 -0.413 4.688 188 HD2 HIS 23 HD2 HIS 23 1.296 -0.710 0.532 189 HE1 HIS 23 HE1 HIS 23 1.863 -2.813 4.140 190 H LYS 24 HN LYS 24 1.961 2.184 -0.176 191 HA LYS 24 HA LYS 24 3.689 0.023 -0.635 192 HB2 LYS 24 HB2 LYS 24 2.796 2.226 -2.489 193 HB3 LYS 24 HB1 LYS 24 3.753 0.848 -3.015 194 HG2 LYS 24 HG2 LYS 24 1.903 -0.620 -2.120 195 HG3 LYS 24 HG1 LYS 24 0.946 0.852 -1.948 196 HD2 LYS 24 HD2 LYS 24 2.182 -0.140 -4.512 197 HD3 LYS 24 HD1 LYS 24 0.489 -0.323 -4.057 198 HE2 LYS 24 HE2 LYS 24 0.206 2.086 -4.036 199 HE3 LYS 24 HE1 LYS 24 1.918 2.312 -4.396 200 HZ1 LYS 24 HZ1 LYS 24 0.516 2.533 -6.367 201 HZ2 LYS 24 HZ2 LYS 24 -0.029 0.945 -6.171 202 HZ3 LYS 24 HZ3 LYS 24 1.599 1.245 -6.517 203 H ARG 25 HN ARG 25 4.353 3.383 -0.131 204 HA ARG 25 HA ARG 25 6.951 3.321 -1.317 205 HB2 ARG 25 HB2 ARG 25 5.665 5.250 0.613 206 HB3 ARG 25 HB1 ARG 25 7.260 5.490 -0.095 207 HG2 ARG 25 HG2 ARG 25 6.278 5.486 -2.326 208 HG3 ARG 25 HG1 ARG 25 4.682 5.222 -1.626 209 HD2 ARG 25 HD2 ARG 25 4.792 7.353 -0.489 210 HD3 ARG 25 HD1 ARG 25 6.434 7.612 -1.075 211 HE ARG 25 HE ARG 25 5.165 7.349 -3.375 212 HH11 ARG 25 HH11 ARG 25 3.319 10.335 -1.419 213 HH12 ARG 25 HH12 ARG 25 4.196 9.141 -0.522 214 HH21 ARG 25 HH21 ARG 25 4.018 8.910 -4.555 215 HH22 ARG 25 HH22 ARG 25 3.219 10.206 -3.723 216 H THR 26 HN THR 26 5.848 1.729 1.338 217 HA THR 26 HA THR 26 8.381 1.866 2.765 218 HB THR 26 HB THR 26 7.461 0.207 4.292 219 HG1 THR 26 HG1 THR 26 5.050 0.245 2.779 220 HG21 THR 26 HG21 THR 26 5.443 2.368 3.672 221 HG22 THR 26 HG22 THR 26 6.879 2.554 4.679 222 HG23 THR 26 HG23 THR 26 5.575 1.482 5.192 223 H HIS 27 HN HIS 27 6.789 -0.016 0.334 224 HA HIS 27 HA HIS 27 8.701 -2.193 0.450 225 HB2 HIS 27 HB2 HIS 27 6.620 -1.533 -1.656 226 HB3 HIS 27 HB1 HIS 27 7.605 -2.988 -1.631 227 HD1 HIS 27 HD1 HIS 27 7.165 -4.446 0.803 228 HD2 HIS 27 HD2 HIS 27 4.197 -1.940 -0.716 229 HE1 HIS 27 HE1 HIS 27 4.951 -5.236 1.806 230 H THR 28 HN THR 28 7.848 0.418 -1.806 231 HA THR 28 HA THR 28 10.282 -0.062 -3.312 232 HB THR 28 HB THR 28 9.364 1.742 -4.818 233 HG1 THR 28 HG1 THR 28 7.987 2.668 -3.138 234 HG21 THR 28 HG21 THR 28 7.568 -0.629 -4.293 235 HG22 THR 28 HG22 THR 28 9.022 -0.637 -5.292 236 HG23 THR 28 HG23 THR 28 7.622 0.317 -5.780 237 H GLY 29 HN GLY 29 12.102 0.870 -2.628 238 HA2 GLY 29 HA2 GLY 29 12.054 3.350 -1.122 239 HA3 GLY 29 HA1 GLY 29 13.478 2.410 -1.549 240 H GLU 30 HN GLU 30 11.266 4.884 -2.558 241 HA GLU 30 HA GLU 30 12.176 5.145 -5.230 242 HB2 GLU 30 HB2 GLU 30 10.811 7.240 -3.535 243 HB3 GLU 30 HB1 GLU 30 10.875 7.179 -5.289 244 HG2 GLU 30 HG2 GLU 30 9.555 5.121 -5.261 245 HG3 GLU 30 HG1 GLU 30 9.468 5.210 -3.503 246 H LYS 31 HN LYS 31 13.113 7.185 -6.076 247 HA LYS 31 HA LYS 31 14.848 8.609 -6.313 248 HB2 LYS 31 HB2 LYS 31 13.637 9.829 -4.510 249 HB3 LYS 31 HB1 LYS 31 14.631 8.994 -3.324 250 HG2 LYS 31 HG2 LYS 31 16.620 10.041 -4.173 251 HG3 LYS 31 HG1 LYS 31 15.709 10.779 -5.491 252 HD2 LYS 31 HD2 LYS 31 14.398 12.051 -3.843 253 HD3 LYS 31 HD1 LYS 31 15.357 11.336 -2.547 254 HE2 LYS 31 HE2 LYS 31 17.358 12.374 -3.384 255 HE3 LYS 31 HE1 LYS 31 16.502 12.976 -4.802 256 HZ1 LYS 31 HZ1 LYS 31 16.806 14.691 -3.123 257 HZ2 LYS 31 HZ2 LYS 31 15.941 13.768 -1.997 258 HZ3 LYS 31 HZ3 LYS 31 15.165 14.372 -3.374 259 HN1 NH2 32 HN1 NH2 32 16.174 6.897 -6.921 260 HN2 NH2 32 HN2 NH2 32 17.478 6.360 -5.920 Start of MODEL 6 1 H1 ARG 1 HT1 ARG 1 -13.147 3.538 -2.617 2 H2 ARG 1 HT2 ARG 1 -14.422 2.509 -2.203 3 H3 ARG 1 HT3 ARG 1 -14.476 3.374 -3.651 4 HA ARG 1 HA ARG 1 -13.929 1.068 -4.035 5 HB2 ARG 1 HB2 ARG 1 -11.626 2.972 -4.508 6 HB3 ARG 1 HB1 ARG 1 -11.839 1.427 -5.317 7 HG2 ARG 1 HG2 ARG 1 -13.984 2.271 -6.241 8 HG3 ARG 1 HG1 ARG 1 -13.613 3.845 -5.538 9 HD2 ARG 1 HD2 ARG 1 -11.863 2.390 -7.508 10 HD3 ARG 1 HD1 ARG 1 -13.007 3.656 -7.936 11 HE ARG 1 HE ARG 1 -11.490 4.901 -6.117 12 HH11 ARG 1 HH11 ARG 1 -9.147 3.750 -9.173 13 HH12 ARG 1 HH12 ARG 1 -10.612 2.886 -8.836 14 HH21 ARG 1 HH21 ARG 1 -8.542 5.553 -7.887 15 HH22 ARG 1 HH22 ARG 1 -9.556 6.068 -6.575 16 HA PRO 2 HA PRO 2 -11.396 -0.715 -0.777 17 HB2 PRO 2 HB2 PRO 2 -11.527 -3.202 -2.286 18 HB3 PRO 2 HB1 PRO 2 -12.211 -2.827 -0.705 19 HG2 PRO 2 HG2 PRO 2 -13.733 -3.224 -2.916 20 HG3 PRO 2 HG1 PRO 2 -14.217 -2.157 -1.585 21 HD2 PRO 2 HD2 PRO 2 -13.051 -1.455 -4.252 22 HD3 PRO 2 HD1 PRO 2 -14.329 -0.642 -3.325 23 H PHE 3 HN PHE 3 -9.257 -0.510 -0.714 24 HA PHE 3 HA PHE 3 -7.693 -1.121 -3.132 25 HB2 PHE 3 HB2 PHE 3 -7.038 0.669 -0.780 26 HB3 PHE 3 HB1 PHE 3 -5.949 0.337 -2.118 27 HD1 PHE 3 HD1 PHE 3 -6.666 1.009 -4.443 28 HD2 PHE 3 HD2 PHE 3 -8.645 2.353 -0.928 29 HE1 PHE 3 HE1 PHE 3 -7.665 2.858 -5.720 30 HE2 PHE 3 HE2 PHE 3 -9.649 4.205 -2.196 31 HZ PHE 3 HZ PHE 3 -9.162 4.460 -4.596 32 H NLE 4 HN NLE 4 -5.820 -2.387 -2.955 33 HA NLE 4 HA NLE 4 -5.247 -3.637 -0.391 34 HB2 NLE 4 HB1 NLE 4 -6.042 -5.235 -2.829 35 HB3 NLE 4 HB2 NLE 4 -7.002 -5.051 -1.370 36 HG2 NLE 4 HG1 NLE 4 -5.300 -6.223 -0.082 37 HG3 NLE 4 HG2 NLE 4 -4.301 -6.376 -1.529 38 HD2 NLE 4 HD1 NLE 4 -6.064 -7.707 -2.602 39 HD3 NLE 4 HD2 NLE 4 -7.045 -7.575 -1.133 40 HE1 NLE 4 HE1 NLE 4 -4.316 -8.843 -1.328 41 HE2 NLE 4 HE2 NLE 4 -5.849 -9.703 -1.204 42 HE3 NLE 4 HE3 NLE 4 -5.288 -8.706 0.138 43 H CYS 5 HN CYS 5 -3.148 -3.936 -0.144 44 HA CYS 5 HA CYS 5 -1.340 -3.442 -2.341 45 HB2 CYS 5 HB2 CYS 5 -0.771 -2.508 -0.189 46 HB3 CYS 5 HB1 CYS 5 -0.872 -4.094 0.567 47 H THR 6 HN THR 6 -1.066 -5.048 -3.750 48 HA THR 6 HA THR 6 -1.207 -7.808 -2.870 49 HB THR 6 HB THR 6 -0.893 -8.234 -5.382 50 HG1 THR 6 HG1 THR 6 -0.108 -6.272 -6.071 51 HG21 THR 6 HG21 THR 6 -3.233 -7.694 -5.867 52 HG22 THR 6 HG22 THR 6 -3.293 -6.650 -4.447 53 HG23 THR 6 HG23 THR 6 -3.064 -8.389 -4.256 54 H TRP 7 HN TRP 7 1.078 -6.203 -2.027 55 HA TRP 7 HA TRP 7 3.377 -7.070 -3.476 56 HB2 TRP 7 HB2 TRP 7 3.273 -5.086 -1.895 57 HB3 TRP 7 HB1 TRP 7 3.255 -6.241 -0.574 58 HD1 TRP 7 HD1 TRP 7 5.535 -7.579 -0.083 59 HE1 TRP 7 HE1 TRP 7 7.978 -7.068 -0.711 60 HE3 TRP 7 HE3 TRP 7 4.723 -4.080 -3.703 61 HZ2 TRP 7 HZ2 TRP 7 9.375 -5.402 -2.507 62 HZ3 TRP 7 HZ3 TRP 7 6.665 -3.069 -4.829 63 HH2 TRP 7 HH2 TRP 7 8.938 -3.715 -4.242 64 H AIB 8 HN AIB 8 4.848 -8.694 -2.872 65 HB11 AIB 8 HB11 AIB 8 6.167 -11.870 -1.892 66 HB12 AIB 8 HB12 AIB 8 6.614 -10.168 -1.769 67 HB13 AIB 8 HB13 AIB 8 6.045 -10.821 -3.304 68 HB21 AIB 8 HB21 AIB 8 2.573 -11.253 -2.375 69 HB22 AIB 8 HB22 AIB 8 3.806 -12.504 -2.226 70 HB23 AIB 8 HB23 AIB 8 3.789 -11.446 -3.635 71 H GLY 9 HN GLY 9 2.591 -11.580 -0.535 72 HA2 GLY 9 HA2 GLY 9 2.329 -12.350 1.615 73 HA3 GLY 9 HA1 GLY 9 4.007 -11.949 1.928 74 H CYS 10 HN CYS 10 1.774 -9.531 0.723 75 HA CYS 10 HA CYS 10 1.892 -8.275 3.378 76 HB2 CYS 10 HB2 CYS 10 2.925 -7.094 1.377 77 HB3 CYS 10 HB1 CYS 10 1.284 -6.866 0.790 78 H GLY 11 HN GLY 11 -0.333 -7.649 0.657 79 HA2 GLY 11 HA2 GLY 11 -2.608 -7.855 0.500 80 HA3 GLY 11 HA1 GLY 11 -2.511 -9.075 1.758 81 H LYS 12 HN LYS 12 -1.358 -5.822 2.282 82 HA LYS 12 HA LYS 12 -3.293 -5.438 4.381 83 HB2 LYS 12 HB2 LYS 12 -0.927 -4.654 4.573 84 HB3 LYS 12 HB1 LYS 12 -1.252 -3.476 3.307 85 HG2 LYS 12 HG2 LYS 12 -2.817 -2.323 4.676 86 HG3 LYS 12 HG1 LYS 12 -2.765 -3.591 5.900 87 HD2 LYS 12 HD2 LYS 12 -0.484 -3.059 6.431 88 HD3 LYS 12 HD1 LYS 12 -0.402 -1.905 5.102 89 HE2 LYS 12 HE2 LYS 12 -0.685 -0.738 7.202 90 HE3 LYS 12 HE1 LYS 12 -2.119 -0.539 6.199 91 HZ1 LYS 12 HZ1 LYS 12 -3.212 -2.261 7.493 92 HZ2 LYS 12 HZ2 LYS 12 -2.708 -0.994 8.485 93 HZ3 LYS 12 HZ3 LYS 12 -1.837 -2.440 8.459 94 H ARG 13 HN ARG 13 -5.126 -4.300 4.284 95 HA ARG 13 HA ARG 13 -5.879 -3.309 1.625 96 HB2 ARG 13 HB2 ARG 13 -7.552 -4.353 3.912 97 HB3 ARG 13 HB1 ARG 13 -8.221 -3.668 2.437 98 HG2 ARG 13 HG2 ARG 13 -7.450 -5.435 1.124 99 HG3 ARG 13 HG1 ARG 13 -6.312 -5.974 2.361 100 HD2 ARG 13 HD2 ARG 13 -9.313 -6.050 2.645 101 HD3 ARG 13 HD1 ARG 13 -8.321 -7.425 2.153 102 HE ARG 13 HE ARG 13 -7.167 -6.694 4.469 103 HH11 ARG 13 HH11 ARG 13 -10.938 -7.836 5.223 104 HH12 ARG 13 HH12 ARG 13 -10.513 -7.294 3.633 105 HH21 ARG 13 HH21 ARG 13 -7.725 -7.397 6.549 106 HH22 ARG 13 HH22 ARG 13 -9.351 -7.896 6.886 107 H PHE 14 HN PHE 14 -6.901 -1.372 1.344 108 HA PHE 14 HA PHE 14 -7.019 0.459 3.644 109 HB2 PHE 14 HB2 PHE 14 -5.867 1.152 0.928 110 HB3 PHE 14 HB1 PHE 14 -6.009 2.234 2.304 111 HD1 PHE 14 HD1 PHE 14 -4.467 2.159 4.106 112 HD2 PHE 14 HD2 PHE 14 -4.221 -0.648 0.921 113 HE1 PHE 14 HE1 PHE 14 -2.233 1.490 4.870 114 HE2 PHE 14 HE2 PHE 14 -1.982 -1.321 1.682 115 HZ PHE 14 HZ PHE 14 -0.991 -0.250 3.657 116 H THR 15 HN THR 15 -8.420 2.291 3.301 117 HA THR 15 HA THR 15 -10.432 1.880 1.203 118 HB THR 15 HB THR 15 -11.611 3.726 2.683 119 HG1 THR 15 HG1 THR 15 -10.465 4.151 4.412 120 HG21 THR 15 HG21 THR 15 -12.513 1.498 2.328 121 HG22 THR 15 HG22 THR 15 -12.649 1.934 4.031 122 HG23 THR 15 HG23 THR 15 -11.382 0.829 3.500 123 H ARG 16 HN ARG 16 -7.731 3.636 1.921 124 HA ARG 16 HA ARG 16 -8.532 5.828 0.140 125 HB2 ARG 16 HB2 ARG 16 -6.708 5.848 2.537 126 HB3 ARG 16 HB1 ARG 16 -6.734 7.147 1.353 127 HG2 ARG 16 HG2 ARG 16 -9.114 6.234 2.939 128 HG3 ARG 16 HG1 ARG 16 -8.095 7.615 3.350 129 HD2 ARG 16 HD2 ARG 16 -9.777 7.262 0.873 130 HD3 ARG 16 HD1 ARG 16 -10.053 8.401 2.189 131 HE ARG 16 HE ARG 16 -7.488 8.798 1.016 132 HH11 ARG 16 HH11 ARG 16 -10.901 9.382 0.484 133 HH12 ARG 16 HH12 ARG 16 -10.635 10.785 -0.499 134 HH21 ARG 16 HH21 ARG 16 -7.138 10.618 -0.284 135 HH22 ARG 16 HH22 ARG 16 -8.488 11.490 -0.939 136 H SER 17 HN SER 17 -7.400 6.078 -1.645 137 HA SER 17 HA SER 17 -5.438 4.197 -2.415 138 HB2 SER 17 HB2 SER 17 -5.203 5.799 -4.408 139 HB3 SER 17 HB1 SER 17 -6.791 5.077 -4.139 140 HG SER 17 HG SER 17 -6.189 7.640 -4.275 141 H ASP 18 HN ASP 18 -5.306 7.455 -1.149 142 HA ASP 18 HA ASP 18 -2.555 7.908 -1.649 143 HB2 ASP 18 HB2 ASP 18 -2.732 9.731 -0.029 144 HB3 ASP 18 HB1 ASP 18 -4.108 9.745 -1.122 145 H GLU 19 HN GLU 19 -4.323 6.444 1.010 146 HA GLU 19 HA GLU 19 -2.147 6.006 2.732 147 HB2 GLU 19 HB2 GLU 19 -4.788 4.622 2.376 148 HB3 GLU 19 HB1 GLU 19 -3.587 3.987 3.486 149 HG2 GLU 19 HG2 GLU 19 -4.732 6.759 3.599 150 HG3 GLU 19 HG1 GLU 19 -5.271 5.394 4.575 151 H LEU 20 HN LEU 20 -3.587 3.970 0.208 152 HA LEU 20 HA LEU 20 -1.829 1.808 0.422 153 HB2 LEU 20 HB2 LEU 20 -3.841 1.617 -0.873 154 HB3 LEU 20 HB1 LEU 20 -3.329 2.901 -1.950 155 HG LEU 20 HG LEU 20 -1.470 1.445 -2.739 156 HD11 LEU 20 HD11 LEU 20 -1.243 0.016 -0.801 157 HD12 LEU 20 HD12 LEU 20 -1.576 -0.953 -2.235 158 HD13 LEU 20 HD13 LEU 20 -2.857 -0.642 -1.066 159 HD21 LEU 20 HD21 LEU 20 -3.621 1.606 -3.948 160 HD22 LEU 20 HD22 LEU 20 -4.204 0.209 -3.043 161 HD23 LEU 20 HD23 LEU 20 -2.839 0.039 -4.144 162 H GLN 21 HN GLN 21 -1.589 4.738 -1.574 163 HA GLN 21 HA GLN 21 0.785 4.024 -2.903 164 HB2 GLN 21 HB2 GLN 21 -0.418 6.714 -2.274 165 HB3 GLN 21 HB1 GLN 21 1.034 6.524 -3.246 166 HG2 GLN 21 HG2 GLN 21 -0.200 5.217 -4.875 167 HG3 GLN 21 HG1 GLN 21 -1.654 5.331 -3.885 168 HE21 GLN 21 HE21 GLN 21 -2.787 6.323 -5.542 169 HE22 GLN 21 HE22 GLN 21 -2.507 7.968 -5.994 170 H ARG 22 HN ARG 22 0.311 6.065 -0.023 171 HA ARG 22 HA ARG 22 3.015 6.521 0.511 172 HB2 ARG 22 HB2 ARG 22 1.238 7.771 1.624 173 HB3 ARG 22 HB1 ARG 22 0.709 6.315 2.455 174 HG2 ARG 22 HG2 ARG 22 2.806 6.214 3.669 175 HG3 ARG 22 HG1 ARG 22 3.401 7.625 2.794 176 HD2 ARG 22 HD2 ARG 22 2.634 8.312 4.964 177 HD3 ARG 22 HD1 ARG 22 1.538 8.944 3.741 178 HE ARG 22 HE ARG 22 0.077 6.979 4.354 179 HH11 ARG 22 HH11 ARG 22 1.388 7.966 8.021 180 HH12 ARG 22 HH12 ARG 22 2.348 8.359 6.634 181 HH21 ARG 22 HH21 ARG 22 -0.628 6.888 7.765 182 HH22 ARG 22 HH22 ARG 22 -1.205 6.482 6.176 183 H HIS 23 HN HIS 23 0.857 3.928 1.494 184 HA HIS 23 HA HIS 23 2.593 2.528 3.168 185 HB2 HIS 23 HB2 HIS 23 0.300 1.907 3.188 186 HB3 HIS 23 HB1 HIS 23 0.276 1.660 1.446 187 HD1 HIS 23 HD1 HIS 23 1.081 -0.104 4.659 188 HD2 HIS 23 HD2 HIS 23 1.413 -0.705 0.547 189 HE1 HIS 23 HE1 HIS 23 1.747 -2.548 4.319 190 H LYS 24 HN LYS 24 2.055 2.245 -0.335 191 HA LYS 24 HA LYS 24 3.792 0.123 -0.841 192 HB2 LYS 24 HB2 LYS 24 2.946 2.458 -2.540 193 HB3 LYS 24 HB1 LYS 24 4.011 1.203 -3.150 194 HG2 LYS 24 HG2 LYS 24 2.315 -0.464 -2.870 195 HG3 LYS 24 HG1 LYS 24 1.262 0.687 -2.044 196 HD2 LYS 24 HD2 LYS 24 0.957 1.960 -4.027 197 HD3 LYS 24 HD1 LYS 24 2.232 1.078 -4.865 198 HE2 LYS 24 HE2 LYS 24 -0.291 -0.219 -3.862 199 HE3 LYS 24 HE1 LYS 24 -0.132 0.455 -5.481 200 HZ1 LYS 24 HZ1 LYS 24 0.295 -1.956 -5.362 201 HZ2 LYS 24 HZ2 LYS 24 1.641 -1.655 -4.383 202 HZ3 LYS 24 HZ3 LYS 24 1.606 -1.078 -5.970 203 H ARG 25 HN ARG 25 4.453 3.475 -0.198 204 HA ARG 25 HA ARG 25 7.085 3.554 -1.223 205 HB2 ARG 25 HB2 ARG 25 5.874 5.165 1.025 206 HB3 ARG 25 HB1 ARG 25 7.373 5.547 0.189 207 HG2 ARG 25 HG2 ARG 25 6.145 5.839 -1.895 208 HG3 ARG 25 HG1 ARG 25 4.640 5.445 -1.067 209 HD2 ARG 25 HD2 ARG 25 5.066 7.388 0.451 210 HD3 ARG 25 HD1 ARG 25 6.427 7.820 -0.580 211 HE ARG 25 HE ARG 25 4.456 7.689 -2.364 212 HH11 ARG 25 HH11 ARG 25 3.437 10.483 0.334 213 HH12 ARG 25 HH12 ARG 25 4.602 9.268 0.757 214 HH21 ARG 25 HH21 ARG 25 2.946 9.298 -2.927 215 HH22 ARG 25 HH22 ARG 25 2.503 10.503 -1.756 216 H THR 26 HN THR 26 5.802 1.964 1.523 217 HA THR 26 HA THR 26 8.320 1.954 2.961 218 HB THR 26 HB THR 26 7.253 0.557 4.618 219 HG1 THR 26 HG1 THR 26 5.006 0.475 2.852 220 HG21 THR 26 HG21 THR 26 5.353 2.717 3.706 221 HG22 THR 26 HG22 THR 26 6.787 2.964 4.701 222 HG23 THR 26 HG23 THR 26 5.435 2.018 5.324 223 H HIS 27 HN HIS 27 6.957 0.210 0.411 224 HA HIS 27 HA HIS 27 8.705 -2.100 0.876 225 HB2 HIS 27 HB2 HIS 27 6.715 -1.547 -1.337 226 HB3 HIS 27 HB1 HIS 27 7.707 -2.994 -1.230 227 HD1 HIS 27 HD1 HIS 27 7.217 -4.355 1.254 228 HD2 HIS 27 HD2 HIS 27 4.278 -1.925 -0.432 229 HE1 HIS 27 HE1 HIS 27 4.983 -5.136 2.213 230 H THR 28 HN THR 28 8.094 0.484 -1.457 231 HA THR 28 HA THR 28 10.295 -0.225 -3.126 232 HB THR 28 HB THR 28 9.782 2.033 -4.187 233 HG1 THR 28 HG1 THR 28 7.312 2.219 -3.106 234 HG21 THR 28 HG21 THR 28 7.689 1.233 -5.194 235 HG22 THR 28 HG22 THR 28 7.534 0.029 -3.917 236 HG23 THR 28 HG23 THR 28 8.872 -0.068 -5.062 237 H GLY 29 HN GLY 29 9.788 2.115 -0.533 238 HA2 GLY 29 HA2 GLY 29 12.642 2.839 -0.768 239 HA3 GLY 29 HA1 GLY 29 11.403 4.028 -0.398 240 H GLU 30 HN GLU 30 12.818 1.005 0.796 241 HA GLU 30 HA GLU 30 11.877 1.476 3.484 242 HB2 GLU 30 HB2 GLU 30 13.879 -0.535 2.424 243 HB3 GLU 30 HB1 GLU 30 13.241 -0.507 4.059 244 HG2 GLU 30 HG2 GLU 30 11.007 -0.942 3.218 245 HG3 GLU 30 HG1 GLU 30 11.614 -0.928 1.565 246 H LYS 31 HN LYS 31 15.028 1.399 1.866 247 HA LYS 31 HA LYS 31 15.953 3.586 3.524 248 HB2 LYS 31 HB2 LYS 31 16.478 1.450 4.780 249 HB3 LYS 31 HB1 LYS 31 17.533 1.013 3.444 250 HG2 LYS 31 HG2 LYS 31 18.820 3.094 3.843 251 HG3 LYS 31 HG1 LYS 31 17.817 3.394 5.263 252 HD2 LYS 31 HD2 LYS 31 18.546 1.195 6.163 253 HD3 LYS 31 HD1 LYS 31 19.650 1.047 4.796 254 HE2 LYS 31 HE2 LYS 31 19.681 3.176 6.930 255 HE3 LYS 31 HE1 LYS 31 20.850 1.876 6.719 256 HZ1 LYS 31 HZ1 LYS 31 21.727 3.913 5.847 257 HZ2 LYS 31 HZ2 LYS 31 20.376 4.135 4.857 258 HZ3 LYS 31 HZ3 LYS 31 21.436 2.854 4.563 259 HN1 NH2 32 HN1 NH2 32 15.991 4.679 1.570 260 HN2 NH2 32 HN2 NH2 32 17.161 4.355 0.337 Start of MODEL 7 1 H1 ARG 1 HT1 ARG 1 -13.551 3.324 -3.508 2 H2 ARG 1 HT2 ARG 1 -14.728 2.470 -2.648 3 H3 ARG 1 HT3 ARG 1 -14.964 2.816 -4.284 4 HA ARG 1 HA ARG 1 -14.341 0.509 -3.951 5 HB2 ARG 1 HB2 ARG 1 -12.346 2.300 -5.337 6 HB3 ARG 1 HB1 ARG 1 -12.286 0.550 -5.450 7 HG2 ARG 1 HG2 ARG 1 -14.714 2.132 -6.241 8 HG3 ARG 1 HG1 ARG 1 -13.394 1.790 -7.359 9 HD2 ARG 1 HD2 ARG 1 -15.000 0.112 -7.743 10 HD3 ARG 1 HD1 ARG 1 -13.733 -0.652 -6.793 11 HE ARG 1 HE ARG 1 -16.025 0.381 -5.327 12 HH11 ARG 1 HH11 ARG 1 -15.335 -3.548 -5.841 13 HH12 ARG 1 HH12 ARG 1 -14.413 -2.387 -6.744 14 HH21 ARG 1 HH21 ARG 1 -16.946 -2.845 -4.363 15 HH22 ARG 1 HH22 ARG 1 -17.251 -1.151 -4.147 16 HA PRO 2 HA PRO 2 -11.318 -0.111 -0.726 17 HB2 PRO 2 HB2 PRO 2 -11.141 -2.784 -0.815 18 HB3 PRO 2 HB1 PRO 2 -12.592 -1.975 -0.210 19 HG2 PRO 2 HG2 PRO 2 -12.087 -3.206 -2.890 20 HG3 PRO 2 HG1 PRO 2 -13.536 -3.296 -1.871 21 HD2 PRO 2 HD2 PRO 2 -13.262 -1.588 -4.005 22 HD3 PRO 2 HD1 PRO 2 -14.330 -1.282 -2.623 23 H PHE 3 HN PHE 3 -9.126 -0.474 -0.543 24 HA PHE 3 HA PHE 3 -7.722 -1.115 -3.051 25 HB2 PHE 3 HB2 PHE 3 -6.892 0.743 -0.810 26 HB3 PHE 3 HB1 PHE 3 -5.887 0.328 -2.193 27 HD1 PHE 3 HD1 PHE 3 -6.506 1.092 -4.451 28 HD2 PHE 3 HD2 PHE 3 -8.676 2.296 -0.996 29 HE1 PHE 3 HE1 PHE 3 -7.506 2.937 -5.729 30 HE2 PHE 3 HE2 PHE 3 -9.688 4.141 -2.268 31 HZ PHE 3 HZ PHE 3 -9.144 4.418 -4.674 32 H NLE 4 HN NLE 4 -6.031 -2.547 -2.978 33 HA NLE 4 HA NLE 4 -5.309 -3.679 -0.379 34 HB2 NLE 4 HB1 NLE 4 -6.231 -5.300 -2.758 35 HB3 NLE 4 HB2 NLE 4 -7.115 -5.092 -1.256 36 HG2 NLE 4 HG1 NLE 4 -5.410 -6.302 -0.041 37 HG3 NLE 4 HG2 NLE 4 -4.430 -6.435 -1.503 38 HD2 NLE 4 HD1 NLE 4 -6.233 -7.739 -2.569 39 HD3 NLE 4 HD2 NLE 4 -7.166 -7.643 -1.068 40 HE1 NLE 4 HE1 NLE 4 -5.973 -9.766 -1.229 41 HE2 NLE 4 HE2 NLE 4 -5.370 -8.800 0.117 42 HE3 NLE 4 HE3 NLE 4 -4.444 -8.901 -1.381 43 H CYS 5 HN CYS 5 -3.183 -3.959 -0.217 44 HA CYS 5 HA CYS 5 -1.501 -3.490 -2.500 45 HB2 CYS 5 HB2 CYS 5 -0.866 -2.664 -0.267 46 HB3 CYS 5 HB1 CYS 5 -0.762 -4.325 0.307 47 H THR 6 HN THR 6 -1.732 -5.105 -3.944 48 HA THR 6 HA THR 6 -1.604 -7.881 -3.161 49 HB THR 6 HB THR 6 -1.688 -8.208 -5.702 50 HG1 THR 6 HG1 THR 6 -2.421 -6.282 -6.819 51 HG21 THR 6 HG21 THR 6 -3.916 -6.680 -4.348 52 HG22 THR 6 HG22 THR 6 -3.663 -8.424 -4.276 53 HG23 THR 6 HG23 THR 6 -4.079 -7.655 -5.807 54 H TRP 7 HN TRP 7 0.732 -6.490 -2.460 55 HA TRP 7 HA TRP 7 2.733 -7.009 -4.485 56 HB2 TRP 7 HB2 TRP 7 2.762 -4.973 -3.007 57 HB3 TRP 7 HB1 TRP 7 3.142 -6.029 -1.660 58 HD1 TRP 7 HD1 TRP 7 5.505 -7.608 -2.225 59 HE1 TRP 7 HE1 TRP 7 7.748 -6.697 -3.100 60 HE3 TRP 7 HE3 TRP 7 3.857 -3.211 -4.219 61 HZ2 TRP 7 HZ2 TRP 7 8.690 -4.405 -4.449 62 HZ3 TRP 7 HZ3 TRP 7 5.494 -1.709 -5.277 63 HH2 TRP 7 HH2 TRP 7 7.857 -2.292 -5.389 64 H AIB 8 HN AIB 8 2.536 -9.251 -4.615 65 HB11 AIB 8 HB11 AIB 8 5.449 -10.035 -2.866 66 HB12 AIB 8 HB12 AIB 8 5.293 -10.334 -4.597 67 HB13 AIB 8 HB13 AIB 8 5.440 -11.689 -3.477 68 HB21 AIB 8 HB21 AIB 8 3.435 -12.698 -4.312 69 HB22 AIB 8 HB22 AIB 8 3.287 -11.393 -5.488 70 HB23 AIB 8 HB23 AIB 8 1.932 -11.784 -4.428 71 H GLY 9 HN GLY 9 1.237 -10.729 -2.351 72 HA2 GLY 9 HA2 GLY 9 0.371 -11.983 -0.579 73 HA3 GLY 9 HA1 GLY 9 1.991 -12.552 -0.222 74 H CYS 10 HN CYS 10 1.251 -9.160 -0.576 75 HA CYS 10 HA CYS 10 2.099 -8.659 2.125 76 HB2 CYS 10 HB2 CYS 10 2.649 -7.169 0.192 77 HB3 CYS 10 HB1 CYS 10 0.954 -6.718 0.118 78 H GLY 11 HN GLY 11 -0.864 -7.769 0.325 79 HA2 GLY 11 HA2 GLY 11 -3.037 -8.338 0.821 80 HA3 GLY 11 HA1 GLY 11 -2.472 -9.154 2.262 81 H LYS 12 HN LYS 12 -1.289 -6.019 2.308 82 HA LYS 12 HA LYS 12 -3.065 -5.297 4.420 83 HB2 LYS 12 HB2 LYS 12 -0.833 -3.855 3.016 84 HB3 LYS 12 HB1 LYS 12 -1.886 -2.995 4.128 85 HG2 LYS 12 HG2 LYS 12 0.066 -3.661 5.313 86 HG3 LYS 12 HG1 LYS 12 -1.274 -4.649 5.885 87 HD2 LYS 12 HD2 LYS 12 -0.536 -6.483 4.453 88 HD3 LYS 12 HD1 LYS 12 0.795 -5.489 3.858 89 HE2 LYS 12 HE2 LYS 12 1.674 -5.351 6.156 90 HE3 LYS 12 HE1 LYS 12 0.375 -6.413 6.696 91 HZ1 LYS 12 HZ1 LYS 12 1.228 -8.126 5.195 92 HZ2 LYS 12 HZ2 LYS 12 2.388 -7.663 6.332 93 HZ3 LYS 12 HZ3 LYS 12 2.503 -7.109 4.742 94 H ARG 13 HN ARG 13 -4.946 -4.283 4.325 95 HA ARG 13 HA ARG 13 -5.816 -3.282 1.708 96 HB2 ARG 13 HB2 ARG 13 -7.419 -4.153 4.114 97 HB3 ARG 13 HB1 ARG 13 -8.113 -3.517 2.630 98 HG2 ARG 13 HG2 ARG 13 -7.162 -5.393 1.385 99 HG3 ARG 13 HG1 ARG 13 -6.491 -6.037 2.886 100 HD2 ARG 13 HD2 ARG 13 -8.591 -7.142 2.283 101 HD3 ARG 13 HD1 ARG 13 -8.725 -6.274 3.808 102 HE ARG 13 HE ARG 13 -9.907 -4.514 2.574 103 HH11 ARG 13 HH11 ARG 13 -11.066 -7.444 0.083 104 HH12 ARG 13 HH12 ARG 13 -9.666 -7.674 1.079 105 HH21 ARG 13 HH21 ARG 13 -11.747 -4.217 1.277 106 HH22 ARG 13 HH22 ARG 13 -12.245 -5.475 0.189 107 H PHE 14 HN PHE 14 -6.732 -1.300 1.457 108 HA PHE 14 HA PHE 14 -6.801 0.513 3.758 109 HB2 PHE 14 HB2 PHE 14 -5.529 1.210 1.100 110 HB3 PHE 14 HB1 PHE 14 -5.623 2.236 2.524 111 HD1 PHE 14 HD1 PHE 14 -4.295 1.695 4.527 112 HD2 PHE 14 HD2 PHE 14 -3.846 -0.437 0.877 113 HE1 PHE 14 HE1 PHE 14 -2.136 0.818 5.310 114 HE2 PHE 14 HE2 PHE 14 -1.681 -1.315 1.650 115 HZ PHE 14 HZ PHE 14 -0.828 -0.688 3.873 116 H THR 15 HN THR 15 -8.231 2.315 3.445 117 HA THR 15 HA THR 15 -10.213 1.824 1.339 118 HB THR 15 HB THR 15 -11.596 3.467 2.744 119 HG1 THR 15 HG1 THR 15 -10.347 2.809 5.050 120 HG21 THR 15 HG21 THR 15 -12.249 1.694 4.331 121 HG22 THR 15 HG22 THR 15 -10.803 0.788 3.888 122 HG23 THR 15 HG23 THR 15 -12.061 1.081 2.688 123 H ARG 16 HN ARG 16 -7.529 3.521 1.594 124 HA ARG 16 HA ARG 16 -8.558 5.704 -0.062 125 HB2 ARG 16 HB2 ARG 16 -6.585 5.999 2.210 126 HB3 ARG 16 HB1 ARG 16 -6.962 7.262 1.051 127 HG2 ARG 16 HG2 ARG 16 -9.356 7.094 1.834 128 HG3 ARG 16 HG1 ARG 16 -8.756 6.077 3.145 129 HD2 ARG 16 HD2 ARG 16 -8.974 8.437 3.811 130 HD3 ARG 16 HD1 ARG 16 -7.312 7.859 3.912 131 HE ARG 16 HE ARG 16 -8.229 9.351 1.548 132 HH11 ARG 16 HH11 ARG 16 -6.113 9.094 4.335 133 HH12 ARG 16 HH12 ARG 16 -5.062 10.365 3.803 134 HH21 ARG 16 HH21 ARG 16 -6.840 11.013 0.855 135 HH22 ARG 16 HH22 ARG 16 -5.473 11.454 1.828 136 H SER 17 HN SER 17 -7.365 6.107 -1.834 137 HA SER 17 HA SER 17 -5.382 4.248 -2.622 138 HB2 SER 17 HB2 SER 17 -5.145 5.816 -4.599 139 HB3 SER 17 HB1 SER 17 -6.778 5.219 -4.307 140 HG SER 17 HG SER 17 -5.732 7.782 -4.014 141 H ASP 18 HN ASP 18 -5.293 7.501 -1.337 142 HA ASP 18 HA ASP 18 -2.533 7.987 -1.699 143 HB2 ASP 18 HB2 ASP 18 -3.991 9.832 -1.164 144 HB3 ASP 18 HB1 ASP 18 -4.486 9.067 0.341 145 H GLU 19 HN GLU 19 -4.386 6.370 0.771 146 HA GLU 19 HA GLU 19 -2.285 6.051 2.645 147 HB2 GLU 19 HB2 GLU 19 -4.809 5.815 3.032 148 HB3 GLU 19 HB1 GLU 19 -4.649 4.212 2.340 149 HG2 GLU 19 HG2 GLU 19 -4.602 4.031 4.709 150 HG3 GLU 19 HG1 GLU 19 -2.988 3.678 4.089 151 H LEU 20 HN LEU 20 -3.609 4.052 0.052 152 HA LEU 20 HA LEU 20 -1.907 1.844 0.358 153 HB2 LEU 20 HB2 LEU 20 -3.869 1.724 -1.043 154 HB3 LEU 20 HB1 LEU 20 -3.241 2.973 -2.101 155 HG LEU 20 HG LEU 20 -1.390 1.433 -2.745 156 HD11 LEU 20 HD11 LEU 20 -2.972 -0.555 -1.130 157 HD12 LEU 20 HD12 LEU 20 -1.331 0.005 -0.806 158 HD13 LEU 20 HD13 LEU 20 -1.668 -0.965 -2.240 159 HD21 LEU 20 HD21 LEU 20 -2.731 0.046 -4.211 160 HD22 LEU 20 HD22 LEU 20 -3.420 1.667 -4.114 161 HD23 LEU 20 HD23 LEU 20 -4.158 0.338 -3.220 162 H GLN 21 HN GLN 21 -1.553 4.744 -1.705 163 HA GLN 21 HA GLN 21 0.940 4.062 -2.794 164 HB2 GLN 21 HB2 GLN 21 -0.335 6.745 -2.277 165 HB3 GLN 21 HB1 GLN 21 1.214 6.574 -3.094 166 HG2 GLN 21 HG2 GLN 21 -1.411 5.420 -4.012 167 HG3 GLN 21 HG1 GLN 21 -0.600 6.833 -4.686 168 HE21 GLN 21 HE21 GLN 21 1.245 6.552 -5.941 169 HE22 GLN 21 HE22 GLN 21 1.682 5.014 -6.604 170 H ARG 22 HN ARG 22 0.151 5.995 0.057 171 HA ARG 22 HA ARG 22 2.652 6.618 1.019 172 HB2 ARG 22 HB2 ARG 22 0.581 7.411 2.027 173 HB3 ARG 22 HB1 ARG 22 0.173 5.784 2.530 174 HG2 ARG 22 HG2 ARG 22 2.128 5.786 4.033 175 HG3 ARG 22 HG1 ARG 22 2.440 7.463 3.570 176 HD2 ARG 22 HD2 ARG 22 0.270 8.133 4.410 177 HD3 ARG 22 HD1 ARG 22 -0.130 6.463 4.795 178 HE ARG 22 HE ARG 22 2.243 7.366 6.118 179 HH11 ARG 22 HH11 ARG 22 -1.321 7.560 7.962 180 HH12 ARG 22 HH12 ARG 22 -1.249 7.239 6.256 181 HH21 ARG 22 HH21 ARG 22 0.623 7.832 9.167 182 HH22 ARG 22 HH22 ARG 22 2.160 7.741 8.368 183 H HIS 23 HN HIS 23 0.730 3.725 1.735 184 HA HIS 23 HA HIS 23 2.626 2.348 3.235 185 HB2 HIS 23 HB2 HIS 23 0.410 1.524 3.301 186 HB3 HIS 23 HB1 HIS 23 0.298 1.444 1.548 187 HD1 HIS 23 HD1 HIS 23 1.591 -0.517 4.513 188 HD2 HIS 23 HD2 HIS 23 1.360 -0.785 0.359 189 HE1 HIS 23 HE1 HIS 23 2.289 -2.895 3.889 190 H LYS 24 HN LYS 24 2.026 2.299 -0.262 191 HA LYS 24 HA LYS 24 3.795 0.282 -0.982 192 HB2 LYS 24 HB2 LYS 24 2.988 2.770 -2.482 193 HB3 LYS 24 HB1 LYS 24 3.946 1.483 -3.194 194 HG2 LYS 24 HG2 LYS 24 1.220 1.027 -2.017 195 HG3 LYS 24 HG1 LYS 24 1.485 1.449 -3.707 196 HD2 LYS 24 HD2 LYS 24 2.986 -0.556 -3.870 197 HD3 LYS 24 HD1 LYS 24 2.451 -1.003 -2.249 198 HE2 LYS 24 HE2 LYS 24 0.144 -1.096 -3.020 199 HE3 LYS 24 HE1 LYS 24 0.652 -0.616 -4.636 200 HZ1 LYS 24 HZ1 LYS 24 0.319 -2.994 -4.500 201 HZ2 LYS 24 HZ2 LYS 24 1.438 -3.113 -3.237 202 HZ3 LYS 24 HZ3 LYS 24 1.952 -2.652 -4.782 203 H ARG 25 HN ARG 25 4.428 3.584 -0.072 204 HA ARG 25 HA ARG 25 7.001 3.800 -1.199 205 HB2 ARG 25 HB2 ARG 25 5.881 5.219 1.216 206 HB3 ARG 25 HB1 ARG 25 7.316 5.701 0.317 207 HG2 ARG 25 HG2 ARG 25 5.869 5.950 -1.701 208 HG3 ARG 25 HG1 ARG 25 4.472 5.671 -0.663 209 HD2 ARG 25 HD2 ARG 25 4.717 8.022 -0.898 210 HD3 ARG 25 HD1 ARG 25 5.237 7.599 0.733 211 HE ARG 25 HE ARG 25 7.468 7.606 -0.980 212 HH11 ARG 25 HH11 ARG 25 6.312 11.145 0.519 213 HH12 ARG 25 HH12 ARG 25 5.197 9.816 0.496 214 HH21 ARG 25 HH21 ARG 25 8.934 9.355 -0.981 215 HH22 ARG 25 HH22 ARG 25 8.440 10.886 -0.328 216 H THR 26 HN THR 26 5.924 1.939 1.443 217 HA THR 26 HA THR 26 8.474 1.843 2.779 218 HB THR 26 HB THR 26 7.557 -0.030 4.070 219 HG1 THR 26 HG1 THR 26 5.118 0.271 2.641 220 HG21 THR 26 HG21 THR 26 5.587 2.240 3.771 221 HG22 THR 26 HG22 THR 26 7.033 2.256 4.780 222 HG23 THR 26 HG23 THR 26 5.709 1.152 5.154 223 H HIS 27 HN HIS 27 6.815 0.041 0.272 224 HA HIS 27 HA HIS 27 8.735 -2.094 0.159 225 HB2 HIS 27 HB2 HIS 27 6.662 -1.168 -1.843 226 HB3 HIS 27 HB1 HIS 27 7.677 -2.583 -2.070 227 HD1 HIS 27 HD1 HIS 27 7.226 -4.610 -0.279 228 HD2 HIS 27 HD2 HIS 27 4.367 -1.584 -0.537 229 HE1 HIS 27 HE1 HIS 27 5.065 -5.562 0.692 230 H THR 28 HN THR 28 8.193 0.972 -1.459 231 HA THR 28 HA THR 28 10.356 0.569 -3.317 232 HB THR 28 HB THR 28 9.866 3.001 -3.897 233 HG1 THR 28 HG1 THR 28 7.396 3.076 -2.927 234 HG21 THR 28 HG21 THR 28 8.976 1.125 -5.196 235 HG22 THR 28 HG22 THR 28 7.798 2.434 -5.089 236 HG23 THR 28 HG23 THR 28 7.612 0.996 -4.085 237 H GLY 29 HN GLY 29 10.427 1.138 -0.134 238 HA2 GLY 29 HA2 GLY 29 12.202 3.326 0.139 239 HA3 GLY 29 HA1 GLY 29 11.971 2.038 1.313 240 H GLU 30 HN GLU 30 12.821 -0.175 0.091 241 HA GLU 30 HA GLU 30 15.625 0.402 -0.583 242 HB2 GLU 30 HB2 GLU 30 14.341 -2.099 0.532 243 HB3 GLU 30 HB1 GLU 30 16.001 -2.028 -0.025 244 HG2 GLU 30 HG2 GLU 30 16.044 -1.848 2.325 245 HG3 GLU 30 HG1 GLU 30 16.408 -0.249 1.683 246 H LYS 31 HN LYS 31 12.887 -1.680 -1.411 247 HA LYS 31 HA LYS 31 14.221 -2.689 -3.757 248 HB2 LYS 31 HB2 LYS 31 12.764 -4.141 -2.399 249 HB3 LYS 31 HB1 LYS 31 11.392 -3.108 -2.769 250 HG2 LYS 31 HG2 LYS 31 11.336 -5.096 -4.134 251 HG3 LYS 31 HG1 LYS 31 11.619 -3.678 -5.144 252 HD2 LYS 31 HD2 LYS 31 14.005 -4.186 -5.202 253 HD3 LYS 31 HD1 LYS 31 13.738 -5.589 -4.168 254 HE2 LYS 31 HE2 LYS 31 13.932 -6.277 -6.485 255 HE3 LYS 31 HE1 LYS 31 12.297 -6.572 -5.895 256 HZ1 LYS 31 HZ1 LYS 31 11.577 -4.547 -6.997 257 HZ2 LYS 31 HZ2 LYS 31 12.280 -5.611 -8.104 258 HZ3 LYS 31 HZ3 LYS 31 13.146 -4.266 -7.561 259 HN1 NH2 32 HN1 NH2 32 10.941 -1.392 -3.497 260 HN2 NH2 32 HN2 NH2 32 11.019 -0.432 -4.938 Start of MODEL 8 1 H1 ARG 1 HT1 ARG 1 -14.955 3.278 -4.059 2 H2 ARG 1 HT2 ARG 1 -13.678 3.750 -3.053 3 H3 ARG 1 HT3 ARG 1 -14.814 2.630 -2.504 4 HA ARG 1 HA ARG 1 -14.109 1.013 -4.082 5 HB2 ARG 1 HB2 ARG 1 -12.102 1.481 -5.489 6 HB3 ARG 1 HB1 ARG 1 -13.503 2.453 -5.922 7 HG2 ARG 1 HG2 ARG 1 -12.560 4.342 -4.678 8 HG3 ARG 1 HG1 ARG 1 -11.146 3.364 -4.284 9 HD2 ARG 1 HD2 ARG 1 -10.607 3.165 -6.646 10 HD3 ARG 1 HD1 ARG 1 -12.052 4.085 -7.069 11 HE ARG 1 HE ARG 1 -10.487 5.597 -5.291 12 HH11 ARG 1 HH11 ARG 1 -9.453 5.764 -9.162 13 HH12 ARG 1 HH12 ARG 1 -10.437 4.451 -8.596 14 HH21 ARG 1 HH21 ARG 1 -8.756 7.393 -7.708 15 HH22 ARG 1 HH22 ARG 1 -9.209 7.320 -6.031 16 HA PRO 2 HA PRO 2 -11.237 0.191 -0.746 17 HB2 PRO 2 HB2 PRO 2 -11.190 -2.476 -0.958 18 HB3 PRO 2 HB1 PRO 2 -12.600 -1.627 -0.315 19 HG2 PRO 2 HG2 PRO 2 -12.154 -2.762 -3.045 20 HG3 PRO 2 HG1 PRO 2 -13.607 -2.821 -2.030 21 HD2 PRO 2 HD2 PRO 2 -13.235 -1.035 -4.089 22 HD3 PRO 2 HD1 PRO 2 -14.303 -0.746 -2.703 23 H PHE 3 HN PHE 3 -9.084 -0.413 -0.558 24 HA PHE 3 HA PHE 3 -7.673 -0.972 -3.084 25 HB2 PHE 3 HB2 PHE 3 -6.818 0.792 -0.775 26 HB3 PHE 3 HB1 PHE 3 -5.790 0.365 -2.135 27 HD1 PHE 3 HD1 PHE 3 -6.108 1.358 -4.294 28 HD2 PHE 3 HD2 PHE 3 -8.698 2.301 -1.061 29 HE1 PHE 3 HE1 PHE 3 -6.994 3.264 -5.568 30 HE2 PHE 3 HE2 PHE 3 -9.594 4.205 -2.326 31 HZ PHE 3 HZ PHE 3 -8.742 4.690 -4.585 32 H NLE 4 HN NLE 4 -6.032 -2.509 -2.989 33 HA NLE 4 HA NLE 4 -5.368 -3.600 -0.366 34 HB2 NLE 4 HB1 NLE 4 -6.336 -5.335 -2.638 35 HB3 NLE 4 HB2 NLE 4 -7.277 -4.932 -1.210 36 HG2 NLE 4 HG1 NLE 4 -5.624 -6.071 0.195 37 HG3 NLE 4 HG2 NLE 4 -4.694 -6.484 -1.246 38 HD2 NLE 4 HD1 NLE 4 -6.580 -7.787 -2.100 39 HD3 NLE 4 HD2 NLE 4 -7.528 -7.359 -0.667 40 HE1 NLE 4 HE1 NLE 4 -4.935 -8.899 -0.684 41 HE2 NLE 4 HE2 NLE 4 -6.542 -9.578 -0.431 42 HE3 NLE 4 HE3 NLE 4 -5.861 -8.458 0.750 43 H CYS 5 HN CYS 5 -3.290 -3.814 -0.197 44 HA CYS 5 HA CYS 5 -1.565 -3.694 -2.499 45 HB2 CYS 5 HB2 CYS 5 -0.941 -2.512 -0.457 46 HB3 CYS 5 HB1 CYS 5 -0.961 -4.024 0.440 47 H THR 6 HN THR 6 -1.773 -5.553 -3.667 48 HA THR 6 HA THR 6 -1.635 -8.127 -2.344 49 HB THR 6 HB THR 6 -1.772 -8.950 -4.784 50 HG1 THR 6 HG1 THR 6 -1.314 -7.179 -5.984 51 HG21 THR 6 HG21 THR 6 -3.666 -9.016 -3.254 52 HG22 THR 6 HG22 THR 6 -4.201 -8.519 -4.860 53 HG23 THR 6 HG23 THR 6 -4.013 -7.319 -3.582 54 H TRP 7 HN TRP 7 0.682 -6.530 -2.069 55 HA TRP 7 HA TRP 7 2.760 -7.391 -3.785 56 HB2 TRP 7 HB2 TRP 7 2.920 -5.428 -2.253 57 HB3 TRP 7 HB1 TRP 7 2.931 -6.530 -0.889 58 HD1 TRP 7 HD1 TRP 7 5.163 -8.043 -0.561 59 HE1 TRP 7 HE1 TRP 7 7.595 -7.615 -1.294 60 HE3 TRP 7 HE3 TRP 7 4.320 -4.410 -4.043 61 HZ2 TRP 7 HZ2 TRP 7 8.968 -5.946 -3.111 62 HZ3 TRP 7 HZ3 TRP 7 6.246 -3.444 -5.234 63 HH2 TRP 7 HH2 TRP 7 8.518 -4.196 -4.777 64 H AIB 8 HN AIB 8 4.181 -9.077 -3.556 65 HB11 AIB 8 HB11 AIB 8 6.141 -10.615 -2.901 66 HB12 AIB 8 HB12 AIB 8 5.180 -11.185 -4.266 67 HB13 AIB 8 HB13 AIB 8 5.603 -12.293 -2.961 68 HB21 AIB 8 HB21 AIB 8 2.919 -11.858 -3.984 69 HB22 AIB 8 HB22 AIB 8 2.036 -11.551 -2.492 70 HB23 AIB 8 HB23 AIB 8 3.224 -12.853 -2.560 71 H GLY 9 HN GLY 9 2.430 -11.622 -0.649 72 HA2 GLY 9 HA2 GLY 9 2.811 -12.462 1.509 73 HA3 GLY 9 HA1 GLY 9 4.460 -11.867 1.426 74 H CYS 10 HN CYS 10 1.809 -9.764 0.560 75 HA CYS 10 HA CYS 10 2.182 -8.399 3.138 76 HB2 CYS 10 HB2 CYS 10 3.024 -7.148 1.173 77 HB3 CYS 10 HB1 CYS 10 1.394 -7.133 0.516 78 H GLY 11 HN GLY 11 -0.318 -7.856 0.660 79 HA2 GLY 11 HA2 GLY 11 -2.599 -8.094 0.755 80 HA3 GLY 11 HA1 GLY 11 -2.368 -9.226 2.077 81 H LYS 12 HN LYS 12 -1.379 -5.841 1.950 82 HA LYS 12 HA LYS 12 -2.921 -5.302 4.360 83 HB2 LYS 12 HB2 LYS 12 -0.463 -4.484 3.643 84 HB3 LYS 12 HB1 LYS 12 -1.397 -3.157 2.971 85 HG2 LYS 12 HG2 LYS 12 -0.740 -2.466 5.112 86 HG3 LYS 12 HG1 LYS 12 -2.443 -2.903 5.252 87 HD2 LYS 12 HD2 LYS 12 -1.849 -5.047 6.212 88 HD3 LYS 12 HD1 LYS 12 -0.134 -4.707 5.975 89 HE2 LYS 12 HE2 LYS 12 -0.691 -4.309 8.276 90 HE3 LYS 12 HE1 LYS 12 -0.360 -2.765 7.494 91 HZ1 LYS 12 HZ1 LYS 12 -2.295 -2.574 8.873 92 HZ2 LYS 12 HZ2 LYS 12 -3.034 -3.890 8.113 93 HZ3 LYS 12 HZ3 LYS 12 -2.773 -2.459 7.255 94 H ARG 13 HN ARG 13 -4.850 -4.235 4.338 95 HA ARG 13 HA ARG 13 -5.780 -3.347 1.688 96 HB2 ARG 13 HB2 ARG 13 -6.880 -5.368 2.792 97 HB3 ARG 13 HB1 ARG 13 -7.557 -4.235 3.953 98 HG2 ARG 13 HG2 ARG 13 -8.707 -3.057 2.179 99 HG3 ARG 13 HG1 ARG 13 -7.976 -4.119 0.975 100 HD2 ARG 13 HD2 ARG 13 -9.081 -6.041 2.174 101 HD3 ARG 13 HD1 ARG 13 -9.966 -4.840 3.113 102 HE ARG 13 HE ARG 13 -10.125 -4.791 0.177 103 HH11 ARG 13 HH11 ARG 13 -13.283 -5.243 2.615 104 HH12 ARG 13 HH12 ARG 13 -11.683 -5.261 3.280 105 HH21 ARG 13 HH21 ARG 13 -12.230 -4.797 -0.697 106 HH22 ARG 13 HH22 ARG 13 -13.597 -4.976 0.354 107 H PHE 14 HN PHE 14 -6.711 -1.401 1.425 108 HA PHE 14 HA PHE 14 -7.009 0.352 3.767 109 HB2 PHE 14 HB2 PHE 14 -5.693 1.169 1.165 110 HB3 PHE 14 HB1 PHE 14 -5.878 2.156 2.608 111 HD1 PHE 14 HD1 PHE 14 -4.604 1.595 4.652 112 HD2 PHE 14 HD2 PHE 14 -3.918 -0.354 0.938 113 HE1 PHE 14 HE1 PHE 14 -2.422 0.812 5.473 114 HE2 PHE 14 HE2 PHE 14 -1.733 -1.137 1.743 115 HZ PHE 14 HZ PHE 14 -0.986 -0.556 4.017 116 H THR 15 HN THR 15 -8.252 2.376 3.166 117 HA THR 15 HA THR 15 -10.237 1.761 1.076 118 HB THR 15 HB THR 15 -11.667 3.431 2.463 119 HG1 THR 15 HG1 THR 15 -10.590 4.153 4.142 120 HG21 THR 15 HG21 THR 15 -12.184 1.049 2.249 121 HG22 THR 15 HG22 THR 15 -12.476 1.602 3.898 122 HG23 THR 15 HG23 THR 15 -11.024 0.674 3.522 123 H ARG 16 HN ARG 16 -7.627 3.621 1.614 124 HA ARG 16 HA ARG 16 -8.635 5.763 -0.119 125 HB2 ARG 16 HB2 ARG 16 -6.928 5.991 2.348 126 HB3 ARG 16 HB1 ARG 16 -6.953 7.250 1.122 127 HG2 ARG 16 HG2 ARG 16 -9.391 6.247 2.562 128 HG3 ARG 16 HG1 ARG 16 -8.461 7.668 3.043 129 HD2 ARG 16 HD2 ARG 16 -9.975 7.244 0.472 130 HD3 ARG 16 HD1 ARG 16 -10.332 8.410 1.745 131 HE ARG 16 HE ARG 16 -7.795 9.037 0.943 132 HH11 ARG 16 HH11 ARG 16 -10.908 8.772 -0.652 133 HH12 ARG 16 HH12 ARG 16 -10.514 9.923 -1.889 134 HH21 ARG 16 HH21 ARG 16 -7.263 10.535 -0.695 135 HH22 ARG 16 HH22 ARG 16 -8.444 10.926 -1.911 136 H SER 17 HN SER 17 -7.364 6.359 -1.769 137 HA SER 17 HA SER 17 -5.378 4.580 -2.688 138 HB2 SER 17 HB2 SER 17 -5.062 6.465 -4.429 139 HB3 SER 17 HB1 SER 17 -6.645 5.694 -4.339 140 HG SER 17 HG SER 17 -6.151 8.242 -4.129 141 H ASP 18 HN ASP 18 -5.250 7.804 -1.253 142 HA ASP 18 HA ASP 18 -2.492 8.252 -1.510 143 HB2 ASP 18 HB2 ASP 18 -4.246 9.199 0.765 144 HB3 ASP 18 HB1 ASP 18 -2.729 9.912 0.242 145 H GLU 19 HN GLU 19 -4.366 6.458 0.790 146 HA GLU 19 HA GLU 19 -2.334 6.068 2.723 147 HB2 GLU 19 HB2 GLU 19 -4.910 5.738 2.912 148 HB3 GLU 19 HB1 GLU 19 -4.594 4.144 2.250 149 HG2 GLU 19 HG2 GLU 19 -4.689 3.942 4.599 150 HG3 GLU 19 HG1 GLU 19 -3.001 3.767 4.123 151 H LEU 20 HN LEU 20 -3.625 4.050 0.098 152 HA LEU 20 HA LEU 20 -1.856 1.904 0.373 153 HB2 LEU 20 HB2 LEU 20 -3.843 1.734 -0.996 154 HB3 LEU 20 HB1 LEU 20 -3.250 2.982 -2.077 155 HG LEU 20 HG LEU 20 -1.362 1.458 -2.698 156 HD11 LEU 20 HD11 LEU 20 -1.317 0.032 -0.760 157 HD12 LEU 20 HD12 LEU 20 -1.634 -0.940 -2.198 158 HD13 LEU 20 HD13 LEU 20 -2.951 -0.537 -1.099 159 HD21 LEU 20 HD21 LEU 20 -2.665 0.096 -4.201 160 HD22 LEU 20 HD22 LEU 20 -3.400 1.695 -4.075 161 HD23 LEU 20 HD23 LEU 20 -4.108 0.327 -3.215 162 H GLN 21 HN GLN 21 -1.575 4.882 -1.537 163 HA GLN 21 HA GLN 21 0.830 4.256 -2.831 164 HB2 GLN 21 HB2 GLN 21 -0.399 6.895 -2.056 165 HB3 GLN 21 HB1 GLN 21 1.114 6.792 -2.947 166 HG2 GLN 21 HG2 GLN 21 -1.538 5.685 -3.839 167 HG3 GLN 21 HG1 GLN 21 -0.775 7.160 -4.431 168 HE21 GLN 21 HE21 GLN 21 -1.558 4.733 -5.862 169 HE22 GLN 21 HE22 GLN 21 -0.124 4.150 -6.630 170 H ARG 22 HN ARG 22 0.289 6.063 0.190 171 HA ARG 22 HA ARG 22 2.974 6.501 0.827 172 HB2 ARG 22 HB2 ARG 22 1.068 7.563 2.005 173 HB3 ARG 22 HB1 ARG 22 0.690 6.016 2.748 174 HG2 ARG 22 HG2 ARG 22 2.862 6.018 3.870 175 HG3 ARG 22 HG1 ARG 22 3.239 7.574 3.130 176 HD2 ARG 22 HD2 ARG 22 1.310 8.571 4.272 177 HD3 ARG 22 HD1 ARG 22 0.965 7.018 5.033 178 HE ARG 22 HE ARG 22 3.616 7.721 5.608 179 HH11 ARG 22 HH11 ARG 22 0.796 9.456 7.888 180 HH12 ARG 22 HH12 ARG 22 0.373 8.819 6.330 181 HH21 ARG 22 HH21 ARG 22 2.963 9.302 8.644 182 HH22 ARG 22 HH22 ARG 22 4.173 8.540 7.665 183 H HIS 23 HN HIS 23 0.822 3.817 1.623 184 HA HIS 23 HA HIS 23 2.616 2.322 3.160 185 HB2 HIS 23 HB2 HIS 23 0.326 1.697 3.254 186 HB3 HIS 23 HB1 HIS 23 0.219 1.541 1.504 187 HD1 HIS 23 HD1 HIS 23 1.277 -0.363 4.577 188 HD2 HIS 23 HD2 HIS 23 1.253 -0.792 0.427 189 HE1 HIS 23 HE1 HIS 23 1.911 -2.781 4.085 190 H LYS 24 HN LYS 24 1.978 2.277 -0.334 191 HA LYS 24 HA LYS 24 3.572 0.113 -1.042 192 HB2 LYS 24 HB2 LYS 24 2.875 2.635 -2.527 193 HB3 LYS 24 HB1 LYS 24 3.875 1.388 -3.253 194 HG2 LYS 24 HG2 LYS 24 1.081 0.952 -2.217 195 HG3 LYS 24 HG1 LYS 24 1.500 1.257 -3.905 196 HD2 LYS 24 HD2 LYS 24 2.985 -0.763 -3.800 197 HD3 LYS 24 HD1 LYS 24 2.301 -1.100 -2.209 198 HE2 LYS 24 HE2 LYS 24 0.070 -1.227 -3.191 199 HE3 LYS 24 HE1 LYS 24 0.749 -0.886 -4.782 200 HZ1 LYS 24 HZ1 LYS 24 2.037 -2.930 -4.618 201 HZ2 LYS 24 HZ2 LYS 24 0.382 -3.242 -4.490 202 HZ3 LYS 24 HZ3 LYS 24 1.352 -3.261 -3.106 203 H ARG 25 HN ARG 25 4.469 3.348 -0.158 204 HA ARG 25 HA ARG 25 7.132 3.113 -1.204 205 HB2 ARG 25 HB2 ARG 25 5.809 5.194 0.528 206 HB3 ARG 25 HB1 ARG 25 7.465 5.316 -0.064 207 HG2 ARG 25 HG2 ARG 25 6.669 5.218 -2.358 208 HG3 ARG 25 HG1 ARG 25 5.012 5.053 -1.788 209 HD2 ARG 25 HD2 ARG 25 5.069 7.259 -0.835 210 HD3 ARG 25 HD1 ARG 25 6.784 7.422 -1.222 211 HE ARG 25 HE ARG 25 5.858 7.036 -3.637 212 HH11 ARG 25 HH11 ARG 25 3.656 10.073 -2.215 213 HH12 ARG 25 HH12 ARG 25 4.429 8.988 -1.105 214 HH21 ARG 25 HH21 ARG 25 4.835 8.441 -5.086 215 HH22 ARG 25 HH22 ARG 25 3.880 9.760 -4.485 216 H THR 26 HN THR 26 5.853 1.482 1.232 217 HA THR 26 HA THR 26 8.258 1.570 2.882 218 HB THR 26 HB THR 26 7.227 -0.203 4.219 219 HG1 THR 26 HG1 THR 26 4.868 -0.019 2.663 220 HG21 THR 26 HG21 THR 26 5.299 2.038 3.612 221 HG22 THR 26 HG22 THR 26 6.647 2.109 4.747 222 HG23 THR 26 HG23 THR 26 5.284 1.034 5.061 223 H HIS 27 HN HIS 27 6.689 -0.361 0.416 224 HA HIS 27 HA HIS 27 8.699 -2.426 0.418 225 HB2 HIS 27 HB2 HIS 27 6.642 -1.747 -1.704 226 HB3 HIS 27 HB1 HIS 27 7.606 -3.216 -1.640 227 HD1 HIS 27 HD1 HIS 27 7.069 -4.732 0.677 228 HD2 HIS 27 HD2 HIS 27 4.216 -2.001 -0.658 229 HE1 HIS 27 HE1 HIS 27 4.835 -5.465 1.670 230 H THR 28 HN THR 28 7.921 0.466 -1.402 231 HA THR 28 HA THR 28 10.445 0.225 -2.887 232 HB THR 28 HB THR 28 9.370 1.928 -4.437 233 HG1 THR 28 HG1 THR 28 7.030 1.127 -3.001 234 HG21 THR 28 HG21 THR 28 8.045 -0.772 -4.159 235 HG22 THR 28 HG22 THR 28 9.538 -0.434 -5.034 236 HG23 THR 28 HG23 THR 28 8.011 0.240 -5.603 237 H GLY 29 HN GLY 29 10.719 1.083 -0.337 238 HA2 GLY 29 HA2 GLY 29 11.449 3.889 -0.702 239 HA3 GLY 29 HA1 GLY 29 10.375 3.500 0.633 240 H GLU 30 HN GLU 30 12.148 4.465 1.890 241 HA GLU 30 HA GLU 30 14.686 3.169 1.985 242 HB2 GLU 30 HB2 GLU 30 13.396 5.171 3.840 243 HB3 GLU 30 HB1 GLU 30 15.040 4.587 4.018 244 HG2 GLU 30 HG2 GLU 30 13.946 6.108 1.667 245 HG3 GLU 30 HG1 GLU 30 15.016 6.735 2.921 246 H LYS 31 HN LYS 31 11.940 3.272 4.256 247 HA LYS 31 HA LYS 31 13.034 0.872 5.540 248 HB2 LYS 31 HB2 LYS 31 12.553 2.818 7.008 249 HB3 LYS 31 HB1 LYS 31 10.866 2.743 6.523 250 HG2 LYS 31 HG2 LYS 31 11.189 1.729 8.701 251 HG3 LYS 31 HG1 LYS 31 10.667 0.526 7.521 252 HD2 LYS 31 HD2 LYS 31 12.972 -0.243 7.274 253 HD3 LYS 31 HD1 LYS 31 13.513 0.979 8.425 254 HE2 LYS 31 HE2 LYS 31 11.607 -1.285 9.013 255 HE3 LYS 31 HE1 LYS 31 13.307 -1.225 9.471 256 HZ1 LYS 31 HZ1 LYS 31 11.207 0.662 10.397 257 HZ2 LYS 31 HZ2 LYS 31 12.835 0.699 10.845 258 HZ3 LYS 31 HZ3 LYS 31 11.866 -0.604 11.306 259 HN1 NH2 32 HN1 NH2 32 12.356 -0.467 3.833 260 HN2 NH2 32 HN2 NH2 32 10.695 -0.915 3.632 Start of MODEL 9 1 H1 ARG 1 HT1 ARG 1 -13.149 4.137 -2.278 2 H2 ARG 1 HT2 ARG 1 -14.484 3.152 -1.951 3 H3 ARG 1 HT3 ARG 1 -14.460 4.112 -3.342 4 HA ARG 1 HA ARG 1 -14.024 1.774 -3.823 5 HB2 ARG 1 HB2 ARG 1 -13.112 3.532 -5.290 6 HB3 ARG 1 HB1 ARG 1 -11.681 3.642 -4.275 7 HG2 ARG 1 HG2 ARG 1 -11.104 1.329 -4.845 8 HG3 ARG 1 HG1 ARG 1 -12.530 1.238 -5.879 9 HD2 ARG 1 HD2 ARG 1 -11.640 3.020 -7.284 10 HD3 ARG 1 HD1 ARG 1 -10.231 3.160 -6.231 11 HE ARG 1 HE ARG 1 -10.648 0.522 -7.340 12 HH11 ARG 1 HH11 ARG 1 -7.913 3.036 -8.884 13 HH12 ARG 1 HH12 ARG 1 -9.142 3.650 -7.821 14 HH21 ARG 1 HH21 ARG 1 -7.856 0.794 -9.408 15 HH22 ARG 1 HH22 ARG 1 -9.040 -0.287 -8.739 16 HA PRO 2 HA PRO 2 -11.419 -0.232 -0.775 17 HB2 PRO 2 HB2 PRO 2 -11.445 -2.711 -1.815 18 HB3 PRO 2 HB1 PRO 2 -12.858 -2.029 -1.004 19 HG2 PRO 2 HG2 PRO 2 -12.283 -2.260 -3.932 20 HG3 PRO 2 HG1 PRO 2 -13.796 -2.575 -3.061 21 HD2 PRO 2 HD2 PRO 2 -13.295 -0.255 -4.416 22 HD3 PRO 2 HD1 PRO 2 -14.369 -0.351 -3.007 23 H PHE 3 HN PHE 3 -9.268 -0.664 -0.609 24 HA PHE 3 HA PHE 3 -7.730 -1.036 -3.090 25 HB2 PHE 3 HB2 PHE 3 -7.059 0.787 -0.772 26 HB3 PHE 3 HB1 PHE 3 -5.930 0.367 -2.051 27 HD1 PHE 3 HD1 PHE 3 -6.410 1.073 -4.390 28 HD2 PHE 3 HD2 PHE 3 -8.699 2.452 -1.081 29 HE1 PHE 3 HE1 PHE 3 -7.273 2.923 -5.762 30 HE2 PHE 3 HE2 PHE 3 -9.570 4.297 -2.446 31 HZ PHE 3 HZ PHE 3 -8.860 4.538 -4.792 32 H NLE 4 HN NLE 4 -5.981 -2.435 -2.937 33 HA NLE 4 HA NLE 4 -5.296 -3.511 -0.322 34 HB2 NLE 4 HB1 NLE 4 -6.204 -5.295 -2.585 35 HB3 NLE 4 HB2 NLE 4 -7.159 -4.921 -1.161 36 HG2 NLE 4 HG1 NLE 4 -5.389 -5.970 0.237 37 HG3 NLE 4 HG2 NLE 4 -4.565 -6.446 -1.248 38 HD2 NLE 4 HD1 NLE 4 -6.501 -7.763 -1.926 39 HD3 NLE 4 HD2 NLE 4 -7.367 -7.261 -0.466 40 HE1 NLE 4 HE1 NLE 4 -4.802 -8.843 -0.552 41 HE2 NLE 4 HE2 NLE 4 -6.403 -9.482 -0.182 42 HE3 NLE 4 HE3 NLE 4 -5.641 -8.326 0.910 43 H CYS 5 HN CYS 5 -3.225 -4.025 -0.159 44 HA CYS 5 HA CYS 5 -1.486 -3.646 -2.436 45 HB2 CYS 5 HB2 CYS 5 -0.825 -2.671 -0.318 46 HB3 CYS 5 HB1 CYS 5 -0.926 -4.241 0.468 47 H THR 6 HN THR 6 -1.569 -5.329 -3.792 48 HA THR 6 HA THR 6 -1.696 -8.051 -2.836 49 HB THR 6 HB THR 6 -1.313 -7.197 -5.701 50 HG1 THR 6 HG1 THR 6 -3.847 -7.442 -4.426 51 HG21 THR 6 HG21 THR 6 -1.226 -9.600 -5.222 52 HG22 THR 6 HG22 THR 6 -2.667 -9.194 -6.155 53 HG23 THR 6 HG23 THR 6 -2.796 -9.502 -4.423 54 H TRP 7 HN TRP 7 0.696 -6.445 -2.230 55 HA TRP 7 HA TRP 7 2.883 -7.379 -3.771 56 HB2 TRP 7 HB2 TRP 7 2.913 -5.413 -2.192 57 HB3 TRP 7 HB1 TRP 7 2.888 -6.556 -0.864 58 HD1 TRP 7 HD1 TRP 7 5.116 -8.091 -0.544 59 HE1 TRP 7 HE1 TRP 7 7.568 -7.595 -1.154 60 HE3 TRP 7 HE3 TRP 7 4.362 -4.274 -3.840 61 HZ2 TRP 7 HZ2 TRP 7 8.991 -5.808 -2.811 62 HZ3 TRP 7 HZ3 TRP 7 6.321 -3.214 -4.891 63 HH2 TRP 7 HH2 TRP 7 8.584 -3.966 -4.387 64 H AIB 8 HN AIB 8 4.200 -9.125 -3.444 65 HB11 AIB 8 HB11 AIB 8 5.170 -11.283 -4.078 66 HB12 AIB 8 HB12 AIB 8 5.427 -12.394 -2.733 67 HB13 AIB 8 HB13 AIB 8 6.015 -10.735 -2.631 68 HB21 AIB 8 HB21 AIB 8 2.993 -12.857 -2.644 69 HB22 AIB 8 HB22 AIB 8 2.861 -11.798 -4.048 70 HB23 AIB 8 HB23 AIB 8 1.857 -11.508 -2.629 71 H GLY 9 HN GLY 9 2.123 -11.826 -0.780 72 HA2 GLY 9 HA2 GLY 9 2.299 -12.758 1.351 73 HA3 GLY 9 HA1 GLY 9 3.959 -12.201 1.437 74 H CYS 10 HN CYS 10 1.871 -9.730 0.434 75 HA CYS 10 HA CYS 10 2.049 -8.580 3.119 76 HB2 CYS 10 HB2 CYS 10 3.013 -7.355 1.161 77 HB3 CYS 10 HB1 CYS 10 1.377 -7.153 0.552 78 H GLY 11 HN GLY 11 -0.351 -7.834 0.571 79 HA2 GLY 11 HA2 GLY 11 -2.640 -7.971 0.602 80 HA3 GLY 11 HA1 GLY 11 -2.485 -9.189 1.857 81 H LYS 12 HN LYS 12 -1.290 -5.890 2.065 82 HA LYS 12 HA LYS 12 -2.897 -5.388 4.416 83 HB2 LYS 12 HB2 LYS 12 -0.519 -4.594 4.144 84 HB3 LYS 12 HB1 LYS 12 -1.088 -3.487 2.906 85 HG2 LYS 12 HG2 LYS 12 -0.914 -2.200 4.836 86 HG3 LYS 12 HG1 LYS 12 -2.634 -2.542 4.678 87 HD2 LYS 12 HD2 LYS 12 -2.460 -4.305 6.336 88 HD3 LYS 12 HD1 LYS 12 -0.717 -4.052 6.448 89 HE2 LYS 12 HE2 LYS 12 -1.160 -1.726 7.186 90 HE3 LYS 12 HE1 LYS 12 -2.883 -2.096 7.199 91 HZ1 LYS 12 HZ1 LYS 12 -0.835 -3.502 8.823 92 HZ2 LYS 12 HZ2 LYS 12 -2.505 -3.753 8.885 93 HZ3 LYS 12 HZ3 LYS 12 -1.851 -2.279 9.397 94 H ARG 13 HN ARG 13 -4.764 -4.161 4.475 95 HA ARG 13 HA ARG 13 -5.766 -3.374 1.823 96 HB2 ARG 13 HB2 ARG 13 -7.276 -4.319 4.260 97 HB3 ARG 13 HB1 ARG 13 -8.040 -3.729 2.789 98 HG2 ARG 13 HG2 ARG 13 -6.990 -5.528 1.518 99 HG3 ARG 13 HG1 ARG 13 -6.223 -6.121 2.993 100 HD2 ARG 13 HD2 ARG 13 -9.194 -5.914 2.512 101 HD3 ARG 13 HD1 ARG 13 -8.243 -7.397 2.425 102 HE ARG 13 HE ARG 13 -7.827 -6.251 4.942 103 HH11 ARG 13 HH11 ARG 13 -11.249 -8.305 4.501 104 HH12 ARG 13 HH12 ARG 13 -10.405 -7.726 3.101 105 HH21 ARG 13 HH21 ARG 13 -8.933 -7.002 6.793 106 HH22 ARG 13 HH22 ARG 13 -10.409 -7.896 6.601 107 H PHE 14 HN PHE 14 -6.908 -1.501 1.531 108 HA PHE 14 HA PHE 14 -7.025 0.440 3.717 109 HB2 PHE 14 HB2 PHE 14 -5.772 1.060 1.029 110 HB3 PHE 14 HB1 PHE 14 -5.961 2.173 2.374 111 HD1 PHE 14 HD1 PHE 14 -4.569 1.982 4.351 112 HD2 PHE 14 HD2 PHE 14 -4.043 -0.569 0.996 113 HE1 PHE 14 HE1 PHE 14 -2.351 1.341 5.196 114 HE2 PHE 14 HE2 PHE 14 -1.826 -1.215 1.827 115 HZ PHE 14 HZ PHE 14 -1.000 -0.285 3.968 116 H THR 15 HN THR 15 -8.297 2.385 3.033 117 HA THR 15 HA THR 15 -10.217 1.747 0.896 118 HB THR 15 HB THR 15 -10.805 3.460 3.318 119 HG1 THR 15 HG1 THR 15 -10.795 0.680 2.981 120 HG21 THR 15 HG21 THR 15 -12.624 2.021 1.375 121 HG22 THR 15 HG22 THR 15 -12.280 3.749 1.358 122 HG23 THR 15 HG23 THR 15 -13.135 3.034 2.724 123 H ARG 16 HN ARG 16 -7.684 3.655 1.751 124 HA ARG 16 HA ARG 16 -8.590 5.861 0.037 125 HB2 ARG 16 HB2 ARG 16 -6.687 5.972 2.380 126 HB3 ARG 16 HB1 ARG 16 -7.044 7.324 1.315 127 HG2 ARG 16 HG2 ARG 16 -9.037 5.893 3.055 128 HG3 ARG 16 HG1 ARG 16 -8.286 7.446 3.418 129 HD2 ARG 16 HD2 ARG 16 -9.327 8.429 1.456 130 HD3 ARG 16 HD1 ARG 16 -10.012 6.867 1.012 131 HE ARG 16 HE ARG 16 -10.962 7.318 3.526 132 HH11 ARG 16 HH11 ARG 16 -11.042 9.093 0.518 133 HH12 ARG 16 HH12 ARG 16 -12.559 9.860 0.859 134 HH21 ARG 16 HH21 ARG 16 -12.963 8.310 3.982 135 HH22 ARG 16 HH22 ARG 16 -13.653 9.422 2.841 136 H SER 17 HN SER 17 -7.349 6.408 -1.639 137 HA SER 17 HA SER 17 -5.501 4.477 -2.588 138 HB2 SER 17 HB2 SER 17 -5.264 6.213 -4.480 139 HB3 SER 17 HB1 SER 17 -6.858 5.501 -4.219 140 HG SER 17 HG SER 17 -6.474 7.976 -4.378 141 H ASP 18 HN ASP 18 -5.158 7.753 -1.323 142 HA ASP 18 HA ASP 18 -2.366 7.955 -1.830 143 HB2 ASP 18 HB2 ASP 18 -4.104 9.425 0.160 144 HB3 ASP 18 HB1 ASP 18 -2.418 9.808 -0.150 145 H GLU 19 HN GLU 19 -4.275 6.560 0.688 146 HA GLU 19 HA GLU 19 -2.197 6.272 2.608 147 HB2 GLU 19 HB2 GLU 19 -4.756 6.123 2.959 148 HB3 GLU 19 HB1 GLU 19 -4.594 4.462 2.407 149 HG2 GLU 19 HG2 GLU 19 -4.587 4.593 4.825 150 HG3 GLU 19 HG1 GLU 19 -3.042 3.999 4.216 151 H LEU 20 HN LEU 20 -3.671 4.075 0.223 152 HA LEU 20 HA LEU 20 -1.904 1.930 0.545 153 HB2 LEU 20 HB2 LEU 20 -3.881 1.648 -0.780 154 HB3 LEU 20 HB1 LEU 20 -3.393 2.921 -1.883 155 HG LEU 20 HG LEU 20 -1.474 1.489 -2.601 156 HD11 LEU 20 HD11 LEU 20 -1.255 0.082 -0.654 157 HD12 LEU 20 HD12 LEU 20 -1.577 -0.913 -2.074 158 HD13 LEU 20 HD13 LEU 20 -2.865 -0.584 -0.918 159 HD21 LEU 20 HD21 LEU 20 -4.176 0.204 -2.954 160 HD22 LEU 20 HD22 LEU 20 -2.780 0.045 -4.018 161 HD23 LEU 20 HD23 LEU 20 -3.596 1.601 -3.859 162 H GLN 21 HN GLN 21 -1.658 4.842 -1.442 163 HA GLN 21 HA GLN 21 0.721 4.249 -2.777 164 HB2 GLN 21 HB2 GLN 21 -0.607 6.136 -3.444 165 HB3 GLN 21 HB1 GLN 21 -0.426 6.889 -1.866 166 HG2 GLN 21 HG2 GLN 21 1.940 7.225 -2.273 167 HG3 GLN 21 HG1 GLN 21 1.799 6.421 -3.835 168 HE21 GLN 21 HE21 GLN 21 0.790 7.467 -5.528 169 HE22 GLN 21 HE22 GLN 21 0.454 9.165 -5.502 170 H ARG 22 HN ARG 22 0.251 6.012 0.280 171 HA ARG 22 HA ARG 22 2.910 6.406 0.977 172 HB2 ARG 22 HB2 ARG 22 1.175 7.436 2.274 173 HB3 ARG 22 HB1 ARG 22 0.485 5.876 2.693 174 HG2 ARG 22 HG2 ARG 22 2.465 5.344 4.017 175 HG3 ARG 22 HG1 ARG 22 3.171 6.904 3.592 176 HD2 ARG 22 HD2 ARG 22 0.539 6.575 5.019 177 HD3 ARG 22 HD1 ARG 22 2.079 6.833 5.837 178 HE ARG 22 HE ARG 22 2.192 8.963 4.518 179 HH11 ARG 22 HH11 ARG 22 -1.751 8.984 5.282 180 HH12 ARG 22 HH12 ARG 22 -0.897 7.472 5.270 181 HH21 ARG 22 HH21 ARG 22 -0.642 10.946 4.854 182 HH22 ARG 22 HH22 ARG 22 1.060 10.932 4.522 183 H HIS 23 HN HIS 23 0.774 3.690 1.720 184 HA HIS 23 HA HIS 23 2.586 2.126 3.135 185 HB2 HIS 23 HB2 HIS 23 0.259 1.573 3.176 186 HB3 HIS 23 HB1 HIS 23 0.210 1.386 1.427 187 HD1 HIS 23 HD1 HIS 23 1.087 -0.484 4.563 188 HD2 HIS 23 HD2 HIS 23 1.342 -0.942 0.430 189 HE1 HIS 23 HE1 HIS 23 1.753 -2.906 4.135 190 H LYS 24 HN LYS 24 1.975 2.296 -0.355 191 HA LYS 24 HA LYS 24 3.689 0.214 -1.122 192 HB2 LYS 24 HB2 LYS 24 2.832 2.713 -2.573 193 HB3 LYS 24 HB1 LYS 24 3.848 1.489 -3.316 194 HG2 LYS 24 HG2 LYS 24 1.072 1.032 -2.242 195 HG3 LYS 24 HG1 LYS 24 1.498 1.242 -3.940 196 HD2 LYS 24 HD2 LYS 24 3.026 -0.748 -3.682 197 HD3 LYS 24 HD1 LYS 24 2.290 -1.005 -2.100 198 HE2 LYS 24 HE2 LYS 24 0.105 -1.248 -3.136 199 HE3 LYS 24 HE1 LYS 24 0.805 -0.931 -4.722 200 HZ1 LYS 24 HZ1 LYS 24 1.442 -3.242 -2.971 201 HZ2 LYS 24 HZ2 LYS 24 2.152 -2.931 -4.474 202 HZ3 LYS 24 HZ3 LYS 24 0.504 -3.290 -4.378 203 H ARG 25 HN ARG 25 4.304 3.555 -0.272 204 HA ARG 25 HA ARG 25 7.011 3.588 -1.169 205 HB2 ARG 25 HB2 ARG 25 5.631 5.289 0.913 206 HB3 ARG 25 HB1 ARG 25 7.217 5.618 0.225 207 HG2 ARG 25 HG2 ARG 25 6.170 5.804 -2.004 208 HG3 ARG 25 HG1 ARG 25 4.594 5.574 -1.249 209 HD2 ARG 25 HD2 ARG 25 4.918 7.587 0.080 210 HD3 ARG 25 HD1 ARG 25 6.518 7.811 -0.627 211 HE ARG 25 HE ARG 25 4.623 7.660 -2.691 212 HH11 ARG 25 HH11 ARG 25 5.054 11.243 -0.935 213 HH12 ARG 25 HH12 ARG 25 5.569 9.814 -0.101 214 HH21 ARG 25 HH21 ARG 25 3.945 9.530 -3.787 215 HH22 ARG 25 HH22 ARG 25 4.135 11.083 -3.038 216 H THR 26 HN THR 26 5.486 2.017 1.377 217 HA THR 26 HA THR 26 7.768 1.926 3.139 218 HB THR 26 HB THR 26 5.323 0.147 3.198 219 HG1 THR 26 HG1 THR 26 5.527 2.822 3.597 220 HG21 THR 26 HG21 THR 26 7.222 1.044 5.368 221 HG22 THR 26 HG22 THR 26 7.187 -0.557 4.631 222 HG23 THR 26 HG23 THR 26 5.817 0.002 5.589 223 H HIS 27 HN HIS 27 6.577 0.163 0.392 224 HA HIS 27 HA HIS 27 8.493 -2.005 0.815 225 HB2 HIS 27 HB2 HIS 27 6.586 -1.459 -1.475 226 HB3 HIS 27 HB1 HIS 27 7.686 -2.831 -1.413 227 HD1 HIS 27 HD1 HIS 27 7.178 -4.559 0.712 228 HD2 HIS 27 HD2 HIS 27 4.177 -1.899 -0.435 229 HE1 HIS 27 HE1 HIS 27 4.983 -5.492 1.630 230 H THR 28 HN THR 28 7.976 0.857 -1.116 231 HA THR 28 HA THR 28 10.485 0.480 -2.548 232 HB THR 28 HB THR 28 9.772 2.649 -3.679 233 HG1 THR 28 HG1 THR 28 7.208 2.073 -2.617 234 HG21 THR 28 HG21 THR 28 9.447 0.501 -4.765 235 HG22 THR 28 HG22 THR 28 8.046 1.532 -5.057 236 HG23 THR 28 HG23 THR 28 7.957 0.240 -3.859 237 H GLY 29 HN GLY 29 10.607 0.885 0.269 238 HA2 GLY 29 HA2 GLY 29 12.695 2.693 0.470 239 HA3 GLY 29 HA1 GLY 29 11.238 3.568 0.926 240 H GLU 30 HN GLU 30 13.389 3.071 2.680 241 HA GLU 30 HA GLU 30 12.062 1.289 4.613 242 HB2 GLU 30 HB2 GLU 30 15.041 1.666 4.260 243 HB3 GLU 30 HB1 GLU 30 14.271 0.673 5.487 244 HG2 GLU 30 HG2 GLU 30 13.375 -0.794 3.779 245 HG3 GLU 30 HG1 GLU 30 14.070 0.222 2.518 246 H LYS 31 HN LYS 31 13.325 4.347 3.896 247 HA LYS 31 HA LYS 31 12.931 5.194 6.676 248 HB2 LYS 31 HB2 LYS 31 15.247 5.960 4.890 249 HB3 LYS 31 HB1 LYS 31 14.851 6.785 6.389 250 HG2 LYS 31 HG2 LYS 31 15.281 4.787 7.662 251 HG3 LYS 31 HG1 LYS 31 15.538 3.860 6.183 252 HD2 LYS 31 HD2 LYS 31 17.662 4.466 7.217 253 HD3 LYS 31 HD1 LYS 31 17.477 5.248 5.648 254 HE2 LYS 31 HE2 LYS 31 16.764 7.312 6.785 255 HE3 LYS 31 HE1 LYS 31 17.009 6.522 8.342 256 HZ1 LYS 31 HZ1 LYS 31 19.124 6.961 6.308 257 HZ2 LYS 31 HZ2 LYS 31 19.340 6.296 7.849 258 HZ3 LYS 31 HZ3 LYS 31 18.891 7.916 7.683 259 HN1 NH2 32 HN1 NH2 32 10.852 5.670 5.596 260 HN2 NH2 32 HN2 NH2 32 10.682 7.197 4.797 Start of MODEL 10 1 H1 ARG 1 HT1 ARG 1 -15.322 -0.486 -4.333 2 H2 ARG 1 HT2 ARG 1 -14.537 0.649 -3.358 3 H3 ARG 1 HT3 ARG 1 -14.982 -0.850 -2.716 4 HA ARG 1 HA ARG 1 -13.457 -1.963 -4.222 5 HB2 ARG 1 HB2 ARG 1 -12.732 0.878 -4.943 6 HB3 ARG 1 HB1 ARG 1 -11.765 -0.524 -5.370 7 HG2 ARG 1 HG2 ARG 1 -13.428 -1.347 -6.828 8 HG3 ARG 1 HG1 ARG 1 -14.628 -0.210 -6.211 9 HD2 ARG 1 HD2 ARG 1 -12.138 0.477 -7.760 10 HD3 ARG 1 HD1 ARG 1 -13.795 0.544 -8.359 11 HE ARG 1 HE ARG 1 -14.124 2.258 -6.514 12 HH11 ARG 1 HH11 ARG 1 -10.524 3.414 -7.882 13 HH12 ARG 1 HH12 ARG 1 -11.057 1.783 -8.140 14 HH21 ARG 1 HH21 ARG 1 -11.879 4.904 -6.756 15 HH22 ARG 1 HH22 ARG 1 -13.432 4.396 -6.175 16 HA PRO 2 HA PRO 2 -10.916 -1.187 -0.575 17 HB2 PRO 2 HB2 PRO 2 -9.981 -3.685 -0.308 18 HB3 PRO 2 HB1 PRO 2 -11.626 -3.258 0.179 19 HG2 PRO 2 HG2 PRO 2 -10.683 -4.670 -2.276 20 HG3 PRO 2 HG1 PRO 2 -12.127 -4.968 -1.292 21 HD2 PRO 2 HD2 PRO 2 -12.092 -3.549 -3.674 22 HD3 PRO 2 HD1 PRO 2 -13.355 -3.426 -2.434 23 H PHE 3 HN PHE 3 -8.991 -0.253 -0.810 24 HA PHE 3 HA PHE 3 -7.363 -0.842 -3.127 25 HB2 PHE 3 HB2 PHE 3 -6.957 1.152 -0.881 26 HB3 PHE 3 HB1 PHE 3 -5.983 1.048 -2.345 27 HD1 PHE 3 HD1 PHE 3 -7.161 1.340 -4.577 28 HD2 PHE 3 HD2 PHE 3 -8.902 2.435 -0.855 29 HE1 PHE 3 HE1 PHE 3 -8.760 2.791 -5.756 30 HE2 PHE 3 HE2 PHE 3 -10.503 3.887 -2.023 31 HZ PHE 3 HZ PHE 3 -10.439 4.064 -4.479 32 H NLE 4 HN NLE 4 -6.649 -2.879 -2.769 33 HA NLE 4 HA NLE 4 -5.298 -3.488 -0.252 34 HB2 NLE 4 HB1 NLE 4 -6.255 -5.302 -2.466 35 HB3 NLE 4 HB2 NLE 4 -7.096 -4.996 -0.956 36 HG2 NLE 4 HG1 NLE 4 -5.249 -6.033 0.277 37 HG3 NLE 4 HG2 NLE 4 -4.429 -6.356 -1.251 38 HD2 NLE 4 HD1 NLE 4 -6.306 -7.753 -1.971 39 HD3 NLE 4 HD2 NLE 4 -7.134 -7.426 -0.441 40 HE1 NLE 4 HE1 NLE 4 -5.277 -8.458 0.772 41 HE2 NLE 4 HE2 NLE 4 -4.469 -8.796 -0.759 42 HE3 NLE 4 HE3 NLE 4 -5.999 -9.584 -0.377 43 H CYS 5 HN CYS 5 -3.209 -3.767 -0.104 44 HA CYS 5 HA CYS 5 -1.504 -3.523 -2.411 45 HB2 CYS 5 HB2 CYS 5 -0.788 -2.450 -0.379 46 HB3 CYS 5 HB1 CYS 5 -0.950 -3.948 0.525 47 H THR 6 HN THR 6 -1.576 -5.297 -3.700 48 HA THR 6 HA THR 6 -1.625 -7.951 -2.557 49 HB THR 6 HB THR 6 -1.552 -8.660 -4.998 50 HG1 THR 6 HG1 THR 6 -0.715 -6.347 -5.497 51 HG21 THR 6 HG21 THR 6 -3.638 -8.507 -3.713 52 HG22 THR 6 HG22 THR 6 -3.881 -8.041 -5.396 53 HG23 THR 6 HG23 THR 6 -3.776 -6.803 -4.143 54 H TRP 7 HN TRP 7 0.744 -6.392 -1.990 55 HA TRP 7 HA TRP 7 2.912 -7.403 -3.532 56 HB2 TRP 7 HB2 TRP 7 3.051 -5.380 -2.061 57 HB3 TRP 7 HB1 TRP 7 2.944 -6.441 -0.667 58 HD1 TRP 7 HD1 TRP 7 5.092 -7.970 -0.115 59 HE1 TRP 7 HE1 TRP 7 7.571 -7.706 -0.759 60 HE3 TRP 7 HE3 TRP 7 4.576 -4.609 -3.916 61 HZ2 TRP 7 HZ2 TRP 7 9.100 -6.259 -2.638 62 HZ3 TRP 7 HZ3 TRP 7 6.594 -3.833 -5.088 63 HH2 TRP 7 HH2 TRP 7 8.808 -4.639 -4.463 64 H AIB 8 HN AIB 8 4.153 -9.187 -3.181 65 HB11 AIB 8 HB11 AIB 8 5.864 -10.941 -2.513 66 HB12 AIB 8 HB12 AIB 8 4.845 -11.457 -3.858 67 HB13 AIB 8 HB13 AIB 8 5.134 -12.546 -2.502 68 HB21 AIB 8 HB21 AIB 8 2.492 -11.767 -3.582 69 HB22 AIB 8 HB22 AIB 8 1.680 -11.376 -2.069 70 HB23 AIB 8 HB23 AIB 8 2.706 -12.806 -2.174 71 H GLY 9 HN GLY 9 2.153 -11.801 -0.293 72 HA2 GLY 9 HA2 GLY 9 2.562 -12.641 1.858 73 HA3 GLY 9 HA1 GLY 9 4.169 -11.939 1.807 74 H CYS 10 HN CYS 10 1.914 -9.694 0.761 75 HA CYS 10 HA CYS 10 1.948 -8.441 3.414 76 HB2 CYS 10 HB2 CYS 10 3.057 -7.227 1.561 77 HB3 CYS 10 HB1 CYS 10 1.517 -7.152 0.720 78 H GLY 11 HN GLY 11 -0.222 -7.826 0.656 79 HA2 GLY 11 HA2 GLY 11 -2.501 -7.947 0.476 80 HA3 GLY 11 HA1 GLY 11 -2.464 -9.148 1.756 81 H LYS 12 HN LYS 12 -1.330 -5.819 2.032 82 HA LYS 12 HA LYS 12 -3.104 -5.424 4.284 83 HB2 LYS 12 HB2 LYS 12 -0.698 -4.676 4.254 84 HB3 LYS 12 HB1 LYS 12 -1.154 -3.462 3.069 85 HG2 LYS 12 HG2 LYS 12 -1.031 -2.473 5.255 86 HG3 LYS 12 HG1 LYS 12 -2.701 -2.476 4.692 87 HD2 LYS 12 HD2 LYS 12 -3.231 -4.354 6.090 88 HD3 LYS 12 HD1 LYS 12 -1.537 -4.553 6.540 89 HE2 LYS 12 HE2 LYS 12 -3.197 -2.112 7.150 90 HE3 LYS 12 HE1 LYS 12 -2.920 -3.435 8.281 91 HZ1 LYS 12 HZ1 LYS 12 -0.545 -2.977 8.162 92 HZ2 LYS 12 HZ2 LYS 12 -1.399 -1.616 8.686 93 HZ3 LYS 12 HZ3 LYS 12 -0.824 -1.693 7.098 94 H ARG 13 HN ARG 13 -5.034 -4.447 4.180 95 HA ARG 13 HA ARG 13 -5.848 -3.331 1.597 96 HB2 ARG 13 HB2 ARG 13 -7.543 -4.151 3.960 97 HB3 ARG 13 HB1 ARG 13 -8.141 -3.651 2.385 98 HG2 ARG 13 HG2 ARG 13 -7.050 -5.597 1.369 99 HG3 ARG 13 HG1 ARG 13 -6.503 -6.107 2.968 100 HD2 ARG 13 HD2 ARG 13 -9.364 -5.802 2.066 101 HD3 ARG 13 HD1 ARG 13 -8.509 -7.319 2.334 102 HE ARG 13 HE ARG 13 -8.463 -5.710 4.672 103 HH11 ARG 13 HH11 ARG 13 -11.561 -8.217 4.143 104 HH12 ARG 13 HH12 ARG 13 -10.563 -7.789 2.791 105 HH21 ARG 13 HH21 ARG 13 -9.773 -6.267 6.449 106 HH22 ARG 13 HH22 ARG 13 -11.105 -7.356 6.229 107 H PHE 14 HN PHE 14 -6.625 -1.301 1.322 108 HA PHE 14 HA PHE 14 -6.901 0.426 3.685 109 HB2 PHE 14 HB2 PHE 14 -5.579 1.220 1.079 110 HB3 PHE 14 HB1 PHE 14 -5.799 2.246 2.491 111 HD1 PHE 14 HD1 PHE 14 -4.496 1.876 4.512 112 HD2 PHE 14 HD2 PHE 14 -3.849 -0.408 0.988 113 HE1 PHE 14 HE1 PHE 14 -2.321 1.143 5.393 114 HE2 PHE 14 HE2 PHE 14 -1.674 -1.146 1.857 115 HZ PHE 14 HZ PHE 14 -0.927 -0.399 4.086 116 H THR 15 HN THR 15 -8.267 2.296 3.310 117 HA THR 15 HA THR 15 -10.299 1.798 1.246 118 HB THR 15 HB THR 15 -10.548 3.588 3.672 119 HG1 THR 15 HG1 THR 15 -10.117 1.315 4.170 120 HG21 THR 15 HG21 THR 15 -12.198 3.993 1.908 121 HG22 THR 15 HG22 THR 15 -12.959 3.265 3.325 122 HG23 THR 15 HG23 THR 15 -12.620 2.281 1.901 123 H ARG 16 HN ARG 16 -7.655 3.701 1.901 124 HA ARG 16 HA ARG 16 -8.599 5.828 0.098 125 HB2 ARG 16 HB2 ARG 16 -6.554 6.058 2.313 126 HB3 ARG 16 HB1 ARG 16 -7.057 7.358 1.245 127 HG2 ARG 16 HG2 ARG 16 -8.840 5.922 3.197 128 HG3 ARG 16 HG1 ARG 16 -8.094 7.497 3.463 129 HD2 ARG 16 HD2 ARG 16 -9.313 8.382 1.528 130 HD3 ARG 16 HD1 ARG 16 -10.065 6.807 1.288 131 HE ARG 16 HE ARG 16 -10.827 7.283 3.757 132 HH11 ARG 16 HH11 ARG 16 -10.723 9.485 1.039 133 HH12 ARG 16 HH12 ARG 16 -12.039 10.456 1.616 134 HH21 ARG 16 HH21 ARG 16 -12.559 8.563 4.519 135 HH22 ARG 16 HH22 ARG 16 -13.077 9.935 3.596 136 H SER 17 HN SER 17 -7.432 6.145 -1.705 137 HA SER 17 HA SER 17 -5.524 4.233 -2.514 138 HB2 SER 17 HB2 SER 17 -6.005 6.921 -3.803 139 HB3 SER 17 HB1 SER 17 -5.435 5.442 -4.574 140 HG SER 17 HG SER 17 -7.412 4.688 -4.648 141 H ASP 18 HN ASP 18 -5.223 7.553 -1.352 142 HA ASP 18 HA ASP 18 -2.436 7.767 -1.869 143 HB2 ASP 18 HB2 ASP 18 -2.520 9.712 -0.307 144 HB3 ASP 18 HB1 ASP 18 -3.703 9.790 -1.605 145 H GLU 19 HN GLU 19 -4.321 6.477 0.734 146 HA GLU 19 HA GLU 19 -2.216 6.210 2.615 147 HB2 GLU 19 HB2 GLU 19 -4.706 6.033 3.081 148 HB3 GLU 19 HB1 GLU 19 -4.641 4.429 2.371 149 HG2 GLU 19 HG2 GLU 19 -4.537 4.204 4.728 150 HG3 GLU 19 HG1 GLU 19 -2.951 3.809 4.071 151 H LEU 20 HN LEU 20 -3.590 4.095 0.129 152 HA LEU 20 HA LEU 20 -1.874 1.902 0.499 153 HB2 LEU 20 HB2 LEU 20 -3.865 1.674 -0.823 154 HB3 LEU 20 HB1 LEU 20 -3.333 2.916 -1.938 155 HG LEU 20 HG LEU 20 -1.512 1.435 -2.704 156 HD11 LEU 20 HD11 LEU 20 -2.795 -0.582 -0.871 157 HD12 LEU 20 HD12 LEU 20 -1.185 0.120 -0.698 158 HD13 LEU 20 HD13 LEU 20 -1.548 -0.933 -2.066 159 HD21 LEU 20 HD21 LEU 20 -4.217 0.107 -2.838 160 HD22 LEU 20 HD22 LEU 20 -2.889 -0.071 -3.986 161 HD23 LEU 20 HD23 LEU 20 -3.719 1.478 -3.830 162 H GLN 21 HN GLN 21 -1.594 4.736 -1.634 163 HA GLN 21 HA GLN 21 0.859 4.058 -2.820 164 HB2 GLN 21 HB2 GLN 21 -0.371 6.755 -2.232 165 HB3 GLN 21 HB1 GLN 21 1.089 6.544 -3.190 166 HG2 GLN 21 HG2 GLN 21 -0.099 5.333 -4.865 167 HG3 GLN 21 HG1 GLN 21 -1.552 5.274 -3.868 168 HE21 GLN 21 HE21 GLN 21 -1.125 6.342 -6.555 169 HE22 GLN 21 HE22 GLN 21 -1.613 7.999 -6.493 170 H ARG 22 HN ARG 22 0.151 6.006 0.043 171 HA ARG 22 HA ARG 22 2.699 6.603 0.935 172 HB2 ARG 22 HB2 ARG 22 0.638 7.465 1.937 173 HB3 ARG 22 HB1 ARG 22 0.239 5.864 2.525 174 HG2 ARG 22 HG2 ARG 22 2.240 5.934 3.972 175 HG3 ARG 22 HG1 ARG 22 2.535 7.588 3.425 176 HD2 ARG 22 HD2 ARG 22 0.373 8.285 4.293 177 HD3 ARG 22 HD1 ARG 22 0.018 6.634 4.791 178 HE ARG 22 HE ARG 22 2.385 7.897 5.930 179 HH11 ARG 22 HH11 ARG 22 -0.905 7.011 8.059 180 HH12 ARG 22 HH12 ARG 22 -0.925 6.816 6.331 181 HH21 ARG 22 HH21 ARG 22 0.999 7.747 9.119 182 HH22 ARG 22 HH22 ARG 22 2.417 8.129 8.195 183 H HIS 23 HN HIS 23 0.738 3.737 1.521 184 HA HIS 23 HA HIS 23 2.546 2.387 3.187 185 HB2 HIS 23 HB2 HIS 23 0.282 1.680 3.199 186 HB3 HIS 23 HB1 HIS 23 0.258 1.476 1.453 187 HD1 HIS 23 HD1 HIS 23 1.321 -0.286 4.618 188 HD2 HIS 23 HD2 HIS 23 1.295 -0.870 0.492 189 HE1 HIS 23 HE1 HIS 23 1.945 -2.726 4.219 190 H LYS 24 HN LYS 24 2.035 2.251 -0.317 191 HA LYS 24 HA LYS 24 3.705 0.123 -0.944 192 HB2 LYS 24 HB2 LYS 24 3.016 2.608 -2.504 193 HB3 LYS 24 HB1 LYS 24 3.983 1.308 -3.181 194 HG2 LYS 24 HG2 LYS 24 1.220 0.884 -2.076 195 HG3 LYS 24 HG1 LYS 24 1.538 1.294 -3.763 196 HD2 LYS 24 HD2 LYS 24 2.997 -0.716 -3.910 197 HD3 LYS 24 HD1 LYS 24 2.498 -1.146 -2.275 198 HE2 LYS 24 HE2 LYS 24 0.190 -1.315 -2.990 199 HE3 LYS 24 HE1 LYS 24 0.628 -0.782 -4.611 200 HZ1 LYS 24 HZ1 LYS 24 0.373 -3.171 -4.532 201 HZ2 LYS 24 HZ2 LYS 24 1.525 -3.291 -3.304 202 HZ3 LYS 24 HZ3 LYS 24 1.985 -2.775 -4.846 203 H ARG 25 HN ARG 25 4.526 3.374 -0.046 204 HA ARG 25 HA ARG 25 7.116 3.529 -1.113 205 HB2 ARG 25 HB2 ARG 25 6.030 4.798 1.402 206 HB3 ARG 25 HB1 ARG 25 7.516 5.268 0.589 207 HG2 ARG 25 HG2 ARG 25 6.241 5.932 -1.378 208 HG3 ARG 25 HG1 ARG 25 4.745 5.440 -0.581 209 HD2 ARG 25 HD2 ARG 25 4.954 7.813 -0.365 210 HD3 ARG 25 HD1 ARG 25 5.241 7.092 1.218 211 HE ARG 25 HE ARG 25 7.657 7.532 -0.263 212 HH11 ARG 25 HH11 ARG 25 6.397 10.277 2.387 213 HH12 ARG 25 HH12 ARG 25 5.296 9.059 1.825 214 HH21 ARG 25 HH21 ARG 25 9.093 9.130 0.452 215 HH22 ARG 25 HH22 ARG 25 8.559 10.329 1.594 216 H THR 26 HN THR 26 5.931 1.588 1.443 217 HA THR 26 HA THR 26 8.425 1.388 2.862 218 HB THR 26 HB THR 26 7.369 -0.463 4.100 219 HG1 THR 26 HG1 THR 26 5.014 0.035 2.579 220 HG21 THR 26 HG21 THR 26 6.992 1.832 4.847 221 HG22 THR 26 HG22 THR 26 5.572 0.830 5.150 222 HG23 THR 26 HG23 THR 26 5.586 1.952 3.790 223 H HIS 27 HN HIS 27 6.846 -0.342 0.259 224 HA HIS 27 HA HIS 27 8.724 -2.557 0.405 225 HB2 HIS 27 HB2 HIS 27 6.595 -1.973 -1.662 226 HB3 HIS 27 HB1 HIS 27 7.542 -3.448 -1.561 227 HD1 HIS 27 HD1 HIS 27 7.097 -4.790 0.911 228 HD2 HIS 27 HD2 HIS 27 4.214 -2.176 -0.588 229 HE1 HIS 27 HE1 HIS 27 4.865 -5.472 1.964 230 H THR 28 HN THR 28 7.909 0.076 -1.843 231 HA THR 28 HA THR 28 10.551 -0.004 -2.990 232 HB THR 28 HB THR 28 9.465 -1.864 -4.171 233 HG1 THR 28 HG1 THR 28 10.630 -1.173 -5.780 234 HG21 THR 28 HG21 THR 28 7.443 0.210 -5.005 235 HG22 THR 28 HG22 THR 28 7.149 -1.213 -4.006 236 HG23 THR 28 HG23 THR 28 7.577 -1.400 -5.708 237 H GLY 29 HN GLY 29 10.375 1.484 -5.145 238 HA2 GLY 29 HA2 GLY 29 9.525 3.519 -6.044 239 HA3 GLY 29 HA1 GLY 29 8.649 3.788 -4.541 240 H GLU 30 HN GLU 30 10.697 3.285 -2.744 241 HA GLU 30 HA GLU 30 13.029 4.815 -3.376 242 HB2 GLU 30 HB2 GLU 30 12.693 6.565 -1.711 243 HB3 GLU 30 HB1 GLU 30 11.430 6.633 -2.928 244 HG2 GLU 30 HG2 GLU 30 9.882 5.543 -1.407 245 HG3 GLU 30 HG1 GLU 30 11.151 5.423 -0.186 246 H LYS 31 HN LYS 31 14.503 4.884 -1.462 247 HA LYS 31 HA LYS 31 13.970 2.617 0.337 248 HB2 LYS 31 HB2 LYS 31 16.536 3.149 -1.173 249 HB3 LYS 31 HB1 LYS 31 16.316 1.893 0.036 250 HG2 LYS 31 HG2 LYS 31 14.809 0.703 -1.342 251 HG3 LYS 31 HG1 LYS 31 14.669 2.052 -2.471 252 HD2 LYS 31 HD2 LYS 31 17.202 0.496 -1.956 253 HD3 LYS 31 HD1 LYS 31 16.104 0.209 -3.307 254 HE2 LYS 31 HE2 LYS 31 16.463 2.573 -4.011 255 HE3 LYS 31 HE1 LYS 31 17.676 2.720 -2.741 256 HZ1 LYS 31 HZ1 LYS 31 18.918 0.922 -3.808 257 HZ2 LYS 31 HZ2 LYS 31 18.713 2.242 -4.844 258 HZ3 LYS 31 HZ3 LYS 31 17.769 0.856 -5.047 259 HN1 NH2 32 HN1 NH2 32 16.848 4.584 -0.089 260 HN2 NH2 32 HN2 NH2 32 16.808 5.325 1.474
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