NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type |
633105 | 6e5j | 30498 | cing | 1-original | 4 | MR format | nomenclature mapping |
Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 H1 ASN 1 HT1 ASN 1 13.477 -2.894 -1.268 2 H2 ASN 1 HT2 ASN 1 13.654 -4.527 -0.883 3 H3 ASN 1 HT3 ASN 1 14.331 -3.346 0.118 4 HA ASN 1 HA ASN 1 12.331 -4.246 1.097 5 HB2 ASN 1 HB2 ASN 1 12.982 -1.813 1.359 6 HB3 ASN 1 HB1 ASN 1 11.834 -1.440 0.080 7 HD21 ASN 1 HD21 ASN 1 11.842 -0.538 2.819 8 HD22 ASN 1 HD22 ASN 1 10.345 -1.060 3.515 9 H ASP 2 HN ASP 2 10.592 -5.403 0.595 10 HA ASP 2 HA ASP 2 9.327 -4.954 -2.019 11 HB2 ASP 2 HB2 ASP 2 8.591 -7.241 -1.936 12 HB3 ASP 2 HB1 ASP 2 10.305 -7.205 -1.546 13 H B3K 3 HN B3K 3 8.839 -3.965 1.003 14 HB B3K 3 HB B3K 3 5.937 -4.411 0.888 15 HG2 B3K 3 HG1 B3K 3 5.975 -3.647 3.294 16 HG3 B3K 3 HG2 B3K 3 7.711 -3.411 3.183 17 HD2 B3K 3 HD1 B3K 3 7.197 -5.478 4.334 18 HD3 B3K 3 HD2 B3K 3 8.018 -5.807 2.808 19 HE2 B3K 3 HE1 B3K 3 5.899 -6.343 1.751 20 HE3 B3K 3 HE2 B3K 3 5.038 -5.954 3.240 21 HF1 B3K 3 HF1 B3K 3 5.314 -8.366 2.968 22 HF2 B3K 3 HF2 B3K 3 6.164 -7.772 4.393 23 HNZ1 B3K 3 HZ1 B3K 3 7.467 -8.282 1.771 24 HNZ2 B3K 3 HZ2 B3K 3 7.452 -9.377 3.061 25 HA1 B3K 3 HA1 B3K 3 6.342 -1.832 1.986 26 HA2 B3K 3 HA2 B3K 3 7.361 -1.905 0.549 27 H CYS 4 HN CYS 4 6.429 -1.155 -1.162 28 HA CYS 4 HA CYS 4 3.658 -0.756 -1.451 29 HB2 CYS 4 HB2 CYS 4 5.794 -0.881 -3.595 30 HB3 CYS 4 HB1 CYS 4 4.176 -0.225 -3.797 31 H LYS 5 HN LYS 5 5.871 -3.141 -2.886 32 HA LYS 5 HA LYS 5 4.143 -4.429 -4.593 33 HB2 LYS 5 HB2 LYS 5 6.385 -5.627 -2.964 34 HB3 LYS 5 HB1 LYS 5 5.604 -6.421 -4.323 35 HG2 LYS 5 HG2 LYS 5 6.392 -4.729 -5.833 36 HG3 LYS 5 HG1 LYS 5 7.051 -3.791 -4.493 37 HD2 LYS 5 HD2 LYS 5 8.800 -5.042 -5.668 38 HD3 LYS 5 HD1 LYS 5 8.628 -5.580 -3.997 39 HE2 LYS 5 HE2 LYS 5 7.314 -7.493 -4.738 40 HE3 LYS 5 HE1 LYS 5 7.438 -6.946 -6.407 41 HZ1 LYS 5 HZ1 LYS 5 9.030 -8.686 -5.935 42 HZ2 LYS 5 HZ2 LYS 5 9.706 -7.776 -4.682 43 HZ3 LYS 5 HZ3 LYS 5 9.833 -7.240 -6.280 44 H B3E 6 HN B3E 6 5.040 -5.870 -1.445 45 HB B3E 6 HB B3E 6 2.228 -6.726 -1.263 46 HG2 B3E 6 HG1 B3E 6 3.114 -8.816 -0.127 47 HG3 B3E 6 HG2 B3E 6 4.753 -8.267 -0.447 48 HD2 B3E 6 HD1 B3E 6 4.246 -8.324 -2.870 49 HD3 B3E 6 HD2 B3E 6 2.667 -9.004 -2.486 50 HA1 B3E 6 HA1 B3E 6 3.434 -7.079 1.268 51 HA2 B3E 6 HA2 B3E 6 4.009 -5.518 0.689 52 H LEU 7 HN LEU 7 2.691 -3.826 0.609 53 HA LEU 7 HA LEU 7 0.200 -4.054 2.032 54 HB2 LEU 7 HB2 LEU 7 1.553 -1.663 0.784 55 HB3 LEU 7 HB1 LEU 7 0.124 -1.594 1.796 56 HG LEU 7 HG LEU 7 2.802 -2.635 2.726 57 HD11 LEU 7 HD11 LEU 7 1.514 0.053 3.163 58 HD12 LEU 7 HD12 LEU 7 2.956 -0.272 2.200 59 HD13 LEU 7 HD13 LEU 7 2.985 -0.523 3.945 60 HD21 LEU 7 HD21 LEU 7 0.925 -3.550 3.969 61 HD22 LEU 7 HD22 LEU 7 0.282 -1.928 4.221 62 HD23 LEU 7 HD23 LEU 7 1.815 -2.392 4.957 63 H LYS 8 HN LYS 8 1.186 -3.062 -1.269 64 HA LYS 8 HA LYS 8 -1.444 -2.594 -2.186 65 HB2 LYS 8 HB2 LYS 8 0.743 -1.908 -3.320 66 HB3 LYS 8 HB1 LYS 8 0.826 -3.556 -3.927 67 HG2 LYS 8 HG2 LYS 8 -1.336 -3.235 -5.037 68 HG3 LYS 8 HG1 LYS 8 -1.368 -1.568 -4.466 69 HD2 LYS 8 HD2 LYS 8 0.771 -1.180 -5.678 70 HD3 LYS 8 HD1 LYS 8 0.644 -2.811 -6.337 71 HE2 LYS 8 HE2 LYS 8 -1.370 -0.599 -6.721 72 HE3 LYS 8 HE1 LYS 8 -0.175 -1.112 -7.908 73 HZ1 LYS 8 HZ1 LYS 8 -2.367 -2.072 -8.316 74 HZ2 LYS 8 HZ2 LYS 8 -2.327 -2.836 -6.811 75 HZ3 LYS 8 HZ3 LYS 8 -1.214 -3.270 -8.008 76 H B3K 9 HN B3K 9 0.661 -5.420 -2.278 77 HB B3K 9 HB B3K 9 -1.749 -7.063 -2.725 78 HG2 B3K 9 HG1 B3K 9 -0.215 -8.740 -3.789 79 HG3 B3K 9 HG2 B3K 9 1.153 -7.677 -3.504 80 HD2 B3K 9 HD1 B3K 9 0.206 -6.032 -5.040 81 HD3 B3K 9 HD2 B3K 9 -1.171 -7.098 -5.326 82 HE2 B3K 9 HE1 B3K 9 0.451 -7.311 -7.125 83 HE3 B3K 9 HE2 B3K 9 0.350 -8.814 -6.207 84 HF1 B3K 9 HF1 B3K 9 2.373 -8.193 -4.971 85 HF2 B3K 9 HF2 B3K 9 2.480 -6.700 -5.900 86 HNZ1 B3K 9 HZ1 B3K 9 3.951 -8.368 -6.801 87 HNZ2 B3K 9 HZ2 B3K 9 2.723 -8.035 -7.914 88 HA1 B3K 9 HA1 B3K 9 0.331 -8.613 -1.542 89 HA2 B3K 9 HA2 B3K 9 0.246 -7.103 -0.644 90 H ARG 10 HN ARG 10 -0.919 -7.230 1.070 91 HA ARG 10 HA ARG 10 -2.819 -9.394 1.384 92 HB2 ARG 10 HB2 ARG 10 -1.853 -7.267 3.296 93 HB3 ARG 10 HB1 ARG 10 -2.968 -8.553 3.729 94 HG2 ARG 10 HG2 ARG 10 -1.254 -10.217 3.180 95 HG3 ARG 10 HG1 ARG 10 -0.133 -8.912 2.783 96 HD2 ARG 10 HD2 ARG 10 -1.439 -9.315 5.468 97 HD3 ARG 10 HD1 ARG 10 0.198 -9.822 5.059 98 HE ARG 10 HE ARG 10 0.762 -7.470 4.780 99 HH11 ARG 10 HH11 ARG 10 -2.274 -6.655 7.296 100 HH12 ARG 10 HH12 ARG 10 -2.282 -8.137 6.395 101 HH21 ARG 10 HH21 ARG 10 -0.546 -5.162 7.045 102 HH22 ARG 10 HH22 ARG 10 0.769 -5.516 5.967 103 H TYR 11 HN TYR 11 -2.956 -6.031 0.674 104 HA TYR 11 HA TYR 11 -5.733 -5.859 1.573 105 HB2 TYR 11 HB2 TYR 11 -3.836 -3.710 0.612 106 HB3 TYR 11 HB1 TYR 11 -5.484 -3.428 1.163 107 HD1 TYR 11 HD1 TYR 11 -5.995 -4.462 3.567 108 HD2 TYR 11 HD2 TYR 11 -2.134 -3.404 2.144 109 HE1 TYR 11 HE1 TYR 11 -5.203 -4.273 5.885 110 HE2 TYR 11 HE2 TYR 11 -1.327 -3.216 4.458 111 HH TYR 11 HH TYR 11 -3.068 -4.400 7.116 112 H AIB 12 HN AIB 12 -4.966 -7.428 -0.696 113 HB11 AIB 12 HB11 AIB 12 -4.521 -8.546 -2.814 114 HB12 AIB 12 HB12 AIB 12 -5.853 -8.508 -3.969 115 HB13 AIB 12 HB13 AIB 12 -6.140 -9.029 -2.309 116 HB21 AIB 12 HB21 AIB 12 -5.332 -4.995 -3.261 117 HB22 AIB 12 HB22 AIB 12 -5.463 -6.229 -4.514 118 HB23 AIB 12 HB23 AIB 12 -4.073 -6.218 -3.427 119 H GLY 13 HN GLY 13 -7.697 -7.391 -0.817 120 HA2 GLY 13 HA2 GLY 13 -9.919 -6.979 -2.648 121 HA3 GLY 13 HA1 GLY 13 -10.020 -7.590 -1.006 122 H CYS 14 HN CYS 14 -8.096 -4.852 -1.144 123 HA CYS 14 HA CYS 14 -10.355 -3.089 -0.487 124 HB2 CYS 14 HB2 CYS 14 -7.740 -3.354 1.010 125 HB3 CYS 14 HB1 CYS 14 -8.955 -2.119 1.322 126 H GLU 15 HN GLU 15 -9.195 -0.736 -0.129 127 HA GLU 15 HA GLU 15 -7.948 -0.185 -2.701 128 HB2 GLU 15 HB2 GLU 15 -9.016 1.596 -0.514 129 HB3 GLU 15 HB1 GLU 15 -8.188 2.217 -1.934 130 HG2 GLU 15 HG2 GLU 15 -10.719 0.596 -1.938 131 HG3 GLU 15 HG1 GLU 15 -10.600 2.336 -2.182 132 HN1 MVA 16 HM1 MEV 16 -5.070 1.000 -3.969 133 HN2 MVA 16 HM2 MEV 16 -6.750 1.333 -3.553 134 HN3 MVA 16 HM3 MEV 16 -6.221 -0.326 -3.832 135 HA MVA 16 HA MEV 16 -4.156 1.336 -0.741 136 HB MVA 16 HB MEV 16 -4.246 -0.969 -0.106 137 HG11 MVA 16 HG11 MEV 16 -4.912 -1.989 -2.195 138 HG12 MVA 16 HG12 MEV 16 -3.459 -2.773 -1.575 139 HG13 MVA 16 HG13 MEV 16 -3.340 -1.620 -2.904 140 HG21 MVA 16 HG21 MEV 16 -2.117 0.180 0.165 141 HG22 MVA 16 HG22 MEV 16 -1.620 -0.333 -1.447 142 HG23 MVA 16 HG23 MEV 16 -1.865 -1.533 -0.177 143 H ARG 17 HN ARG 17 -2.904 2.759 -1.573 144 HA ARG 17 HA ARG 17 -1.698 2.277 -4.214 145 HB2 ARG 17 HB2 ARG 17 -2.706 4.919 -3.142 146 HB3 ARG 17 HB1 ARG 17 -1.910 4.673 -4.688 147 HG2 ARG 17 HG2 ARG 17 -3.764 3.333 -5.471 148 HG3 ARG 17 HG1 ARG 17 -4.553 3.465 -3.898 149 HD2 ARG 17 HD2 ARG 17 -3.902 5.767 -5.730 150 HD3 ARG 17 HD1 ARG 17 -5.492 5.032 -5.551 151 HE ARG 17 HE ARG 17 -5.311 5.762 -3.142 152 HH11 ARG 17 HH11 ARG 17 -3.661 7.453 -5.727 153 HH12 ARG 17 HH12 ARG 17 -3.643 8.970 -4.890 154 HH21 ARG 17 HH21 ARG 17 -4.570 9.151 -2.791 155 HH22 ARG 17 HH22 ARG 17 -5.296 7.764 -2.038 156 H CYS 18 HN CYS 18 0.426 2.111 -3.973 157 HA CYS 18 HA CYS 18 1.680 3.583 -1.763 158 HB2 CYS 18 HB2 CYS 18 1.938 1.080 -1.852 159 HB3 CYS 18 HB1 CYS 18 2.863 1.295 -3.336 160 H ASP 19 HN ASP 19 3.193 5.099 -2.176 161 HA ASP 19 HA ASP 19 4.301 5.291 -4.873 162 HB2 ASP 19 HB2 ASP 19 2.262 6.787 -4.685 163 HB3 ASP 19 HB1 ASP 19 3.142 7.699 -3.463 164 HA DPR 20 HA DPR 20 8.142 6.438 -2.971 165 HB2 DPR 20 HB1 DPR 20 8.304 3.556 -2.286 166 HB3 DPR 20 HB2 DPR 20 9.470 4.585 -3.122 167 HG2 DPR 20 HG1 DPR 20 8.000 2.821 -4.470 168 HG3 DPR 20 HG2 DPR 20 8.354 4.420 -5.149 169 HD2 DPR 20 HD1 DPR 20 5.836 3.400 -3.912 170 HD3 DPR 20 HD2 DPR 20 6.057 4.503 -5.286 171 HA PRO 21 HA PRO 21 7.961 6.181 1.474 172 HB2 PRO 21 HB2 PRO 21 7.645 8.813 1.980 173 HB3 PRO 21 HB1 PRO 21 9.183 8.130 1.438 174 HG2 PRO 21 HG2 PRO 21 7.075 9.541 -0.155 175 HG3 PRO 21 HG1 PRO 21 8.834 9.744 -0.208 176 HD2 PRO 21 HD2 PRO 21 7.474 8.256 -2.021 177 HD3 PRO 21 HD1 PRO 21 9.134 7.876 -1.521 178 H ARG 22 HN ARG 22 5.377 7.160 -0.557 179 HA ARG 22 HA ARG 22 3.605 7.661 1.712 180 HB2 ARG 22 HB2 ARG 22 3.335 8.128 -1.239 181 HB3 ARG 22 HB1 ARG 22 1.923 8.132 -0.192 182 HG2 ARG 22 HG2 ARG 22 4.304 9.964 -0.055 183 HG3 ARG 22 HG1 ARG 22 2.646 10.386 -0.487 184 HD2 ARG 22 HD2 ARG 22 3.738 9.598 2.204 185 HD3 ARG 22 HD1 ARG 22 2.935 11.098 1.750 186 HE ARG 22 HE ARG 22 0.909 9.555 1.394 187 HH11 ARG 22 HH11 ARG 22 2.309 8.225 4.924 188 HH12 ARG 22 HH12 ARG 22 3.360 9.111 3.863 189 HH21 ARG 22 HH21 ARG 22 0.141 7.814 4.315 190 HH22 ARG 22 HH22 ARG 22 -0.470 8.368 2.781 191 H TYR 23 HN TYR 23 2.136 6.304 2.411 192 HA TYR 23 HA TYR 23 1.576 3.891 0.822 193 HB2 TYR 23 HB2 TYR 23 1.838 4.069 3.831 194 HB3 TYR 23 HB1 TYR 23 1.437 2.623 2.914 195 HD1 TYR 23 HD1 TYR 23 4.053 4.521 4.364 196 HD2 TYR 23 HD2 TYR 23 3.199 1.843 1.177 197 HE1 TYR 23 HE1 TYR 23 6.441 3.968 4.196 198 HE2 TYR 23 HE2 TYR 23 5.582 1.281 1.000 199 HH TYR 23 HH TYR 23 7.837 2.060 3.374 200 H GLU 24 HN GLU 24 -0.403 4.519 0.035 201 HA GLU 24 HA GLU 24 -2.434 5.426 1.926 202 HB2 GLU 24 HB2 GLU 24 -2.502 5.121 -1.080 203 HB3 GLU 24 HB1 GLU 24 -3.852 5.688 -0.112 204 HG2 GLU 24 HG2 GLU 24 -1.177 7.029 -0.412 205 HG3 GLU 24 HG1 GLU 24 -2.699 7.544 -1.136 206 HN1 MVA 25 HM1 MEV 25 -5.073 4.183 3.543 207 HN2 MVA 25 HM2 MEV 25 -4.432 5.326 2.362 208 HN3 MVA 25 HM3 MEV 25 -3.380 4.667 3.616 209 HA MVA 25 HA MEV 25 -4.788 1.666 1.213 210 HB MVA 25 HB MEV 25 -2.783 0.782 2.152 211 HG11 MVA 25 HG11 MEV 25 -2.381 0.657 4.566 212 HG12 MVA 25 HG12 MEV 25 -3.807 1.657 4.846 213 HG13 MVA 25 HG13 MEV 25 -2.418 2.321 3.984 214 HG21 MVA 25 HG21 MEV 25 -4.700 -0.706 2.059 215 HG22 MVA 25 HG22 MEV 25 -5.189 -0.202 3.677 216 HG23 MVA 25 HG23 MEV 25 -3.682 -1.090 3.448 217 H HIS 26 HN HIS 26 -6.846 1.618 1.342 218 HA HIS 26 HA HIS 26 -8.154 2.172 3.926 219 HB2 HIS 26 HB2 HIS 26 -9.308 2.489 1.145 220 HB3 HIS 26 HB1 HIS 26 -10.158 2.806 2.646 221 HD1 HIS 26 HD1 HIS 26 -9.510 4.979 3.945 222 HD2 HIS 26 HD2 HIS 26 -7.604 4.507 0.283 223 HE1 HIS 26 HE1 HIS 26 -8.458 7.206 3.433 224 HE2 HIS 26 HE2 HIS 26 -7.450 6.936 1.140 225 H CYS 27 HN CYS 27 -8.528 0.261 4.826 226 HA CYS 27 HA CYS 27 -9.901 -1.797 3.278 227 HB2 CYS 27 HB2 CYS 27 -7.406 -2.192 3.203 228 HB3 CYS 27 HB1 CYS 27 -7.466 -2.423 4.947 229 HN1 NH2 28 HN1 NH2 28 -11.724 -1.502 4.497 230 HN2 NH2 28 HN2 NH2 28 -11.818 -1.854 6.186 Start of MODEL 2 1 H1 ASN 1 HT1 ASN 1 12.445 -0.855 -3.215 2 H2 ASN 1 HT2 ASN 1 11.313 -1.823 -4.016 3 H3 ASN 1 HT3 ASN 1 12.679 -2.527 -3.315 4 HA ASN 1 HA ASN 1 11.936 -1.944 -1.128 5 HB2 ASN 1 HB2 ASN 1 9.755 -0.930 -0.766 6 HB3 ASN 1 HB1 ASN 1 10.712 0.117 -1.800 7 HD21 ASN 1 HD21 ASN 1 10.110 0.411 -3.938 8 HD22 ASN 1 HD22 ASN 1 8.566 -0.092 -4.547 9 H ASP 2 HN ASP 2 10.913 -3.560 0.008 10 HA ASP 2 HA ASP 2 9.756 -5.714 -1.557 11 HB2 ASP 2 HB2 ASP 2 9.787 -7.011 0.523 12 HB3 ASP 2 HB1 ASP 2 11.358 -6.285 0.220 13 H B3K 3 HN B3K 3 8.778 -3.449 0.969 14 HB B3K 3 HB B3K 3 5.990 -4.150 0.349 15 HG2 B3K 3 HG1 B3K 3 5.476 -3.280 2.682 16 HG3 B3K 3 HG2 B3K 3 7.206 -3.180 2.966 17 HD2 B3K 3 HD1 B3K 3 7.426 -5.571 2.708 18 HD3 B3K 3 HD2 B3K 3 5.714 -5.710 2.310 19 HE2 B3K 3 HE1 B3K 3 6.024 -6.336 4.609 20 HE3 B3K 3 HE2 B3K 3 5.167 -4.797 4.551 21 HF1 B3K 3 HF1 B3K 3 6.846 -4.703 6.273 22 HF2 B3K 3 HF2 B3K 3 7.303 -3.627 4.955 23 HNZ1 B3K 3 HZ1 B3K 3 8.800 -5.375 4.130 24 HNZ2 B3K 3 HZ2 B3K 3 8.407 -6.334 5.472 25 HA1 B3K 3 HA1 B3K 3 6.230 -1.513 1.483 26 HA2 B3K 3 HA2 B3K 3 7.293 -1.661 0.087 27 H CYS 4 HN CYS 4 6.454 -1.173 -1.756 28 HA CYS 4 HA CYS 4 3.612 -0.745 -2.001 29 HB2 CYS 4 HB2 CYS 4 5.271 0.863 -2.889 30 HB3 CYS 4 HB1 CYS 4 5.839 -0.360 -4.015 31 H LYS 5 HN LYS 5 5.971 -3.099 -3.024 32 HA LYS 5 HA LYS 5 4.269 -4.367 -4.938 33 HB2 LYS 5 HB2 LYS 5 6.765 -5.281 -3.513 34 HB3 LYS 5 HB1 LYS 5 5.913 -6.281 -4.681 35 HG2 LYS 5 HG2 LYS 5 7.020 -3.549 -5.278 36 HG3 LYS 5 HG1 LYS 5 7.858 -5.065 -5.617 37 HD2 LYS 5 HD2 LYS 5 5.974 -5.752 -7.053 38 HD3 LYS 5 HD1 LYS 5 5.194 -4.201 -6.744 39 HE2 LYS 5 HE2 LYS 5 7.920 -4.502 -7.986 40 HE3 LYS 5 HE1 LYS 5 6.430 -4.337 -8.912 41 HZ1 LYS 5 HZ1 LYS 5 7.465 -2.347 -6.964 42 HZ2 LYS 5 HZ2 LYS 5 6.069 -2.187 -7.909 43 HZ3 LYS 5 HZ3 LYS 5 7.586 -2.227 -8.647 44 H B3E 6 HN B3E 6 5.532 -5.834 -1.942 45 HB B3E 6 HB B3E 6 2.796 -6.798 -1.446 46 HG2 B3E 6 HG1 B3E 6 3.849 -8.870 -0.486 47 HG3 B3E 6 HG2 B3E 6 5.435 -8.265 -0.939 48 HD2 B3E 6 HD1 B3E 6 4.749 -8.322 -3.304 49 HD3 B3E 6 HD2 B3E 6 3.204 -9.012 -2.814 50 HA1 B3E 6 HA1 B3E 6 4.420 -7.113 0.884 51 HA2 B3E 6 HA2 B3E 6 4.675 -5.483 0.276 52 H LEU 7 HN LEU 7 3.282 -3.975 0.808 53 HA LEU 7 HA LEU 7 1.042 -4.672 2.465 54 HB2 LEU 7 HB2 LEU 7 1.960 -1.986 1.437 55 HB3 LEU 7 HB1 LEU 7 0.694 -2.231 2.623 56 HG LEU 7 HG LEU 7 3.601 -2.946 2.995 57 HD11 LEU 7 HD11 LEU 7 3.231 -0.547 2.985 58 HD12 LEU 7 HD12 LEU 7 3.606 -1.115 4.612 59 HD13 LEU 7 HD13 LEU 7 1.942 -0.728 4.173 60 HD21 LEU 7 HD21 LEU 7 2.203 -4.472 4.232 61 HD22 LEU 7 HD22 LEU 7 1.252 -3.134 4.872 62 HD23 LEU 7 HD23 LEU 7 2.938 -3.323 5.347 63 H LYS 8 HN LYS 8 1.439 -3.036 -0.688 64 HA LYS 8 HA LYS 8 -1.237 -2.617 -1.262 65 HB2 LYS 8 HB2 LYS 8 0.632 -1.751 -2.638 66 HB3 LYS 8 HB1 LYS 8 0.929 -3.379 -3.231 67 HG2 LYS 8 HG2 LYS 8 -1.317 -3.411 -4.220 68 HG3 LYS 8 HG1 LYS 8 -1.569 -1.757 -3.662 69 HD2 LYS 8 HD2 LYS 8 0.331 -1.017 -5.020 70 HD3 LYS 8 HD1 LYS 8 0.565 -2.673 -5.584 71 HE2 LYS 8 HE2 LYS 8 -1.666 -2.644 -6.588 72 HE3 LYS 8 HE1 LYS 8 -1.901 -0.992 -6.020 73 HZ1 LYS 8 HZ1 LYS 8 -1.234 -1.016 -8.325 74 HZ2 LYS 8 HZ2 LYS 8 0.161 -1.893 -7.956 75 HZ3 LYS 8 HZ3 LYS 8 -0.018 -0.310 -7.388 76 H B3K 9 HN B3K 9 0.740 -5.332 -2.476 77 HB B3K 9 HB B3K 9 -1.746 -6.905 -2.477 78 HG2 B3K 9 HG1 B3K 9 0.906 -7.398 -3.962 79 HG3 B3K 9 HG2 B3K 9 -0.500 -6.636 -4.688 80 HD2 B3K 9 HD1 B3K 9 -1.777 -8.694 -4.411 81 HD3 B3K 9 HD2 B3K 9 -0.380 -9.465 -3.661 82 HE2 B3K 9 HE1 B3K 9 -0.477 -8.383 -6.473 83 HE3 B3K 9 HE2 B3K 9 -0.609 -10.083 -6.025 84 HF1 B3K 9 HF1 B3K 9 1.636 -9.994 -5.040 85 HF2 B3K 9 HF2 B3K 9 1.769 -8.301 -5.509 86 HNZ1 B3K 9 HZ1 B3K 9 1.577 -8.960 -7.823 87 HNZ2 B3K 9 HZ2 B3K 9 1.457 -10.586 -7.374 88 HA1 B3K 9 HA1 B3K 9 0.334 -8.737 -2.041 89 HA2 B3K 9 HA2 B3K 9 0.774 -7.367 -1.031 90 H ARG 10 HN ARG 10 -0.487 -6.781 0.672 91 HA ARG 10 HA ARG 10 -2.076 -8.933 1.782 92 HB2 ARG 10 HB2 ARG 10 -1.279 -6.261 2.957 93 HB3 ARG 10 HB1 ARG 10 -2.084 -7.552 3.830 94 HG2 ARG 10 HG2 ARG 10 -0.147 -8.984 3.560 95 HG3 ARG 10 HG1 ARG 10 0.662 -7.738 2.606 96 HD2 ARG 10 HD2 ARG 10 0.513 -6.219 4.562 97 HD3 ARG 10 HD1 ARG 10 -0.160 -7.550 5.501 98 HE ARG 10 HE ARG 10 2.238 -8.459 4.439 99 HH11 ARG 10 HH11 ARG 10 2.646 -5.946 7.547 100 HH12 ARG 10 HH12 ARG 10 1.161 -5.973 6.650 101 HH21 ARG 10 HH21 ARG 10 4.370 -7.354 6.959 102 HH22 ARG 10 HH22 ARG 10 4.188 -8.439 5.615 103 H TYR 11 HN TYR 11 -2.491 -5.504 0.978 104 HA TYR 11 HA TYR 11 -5.267 -5.569 1.810 105 HB2 TYR 11 HB2 TYR 11 -3.574 -3.331 0.685 106 HB3 TYR 11 HB1 TYR 11 -5.204 -3.151 1.313 107 HD1 TYR 11 HD1 TYR 11 -5.475 -4.168 3.795 108 HD2 TYR 11 HD2 TYR 11 -1.849 -2.737 2.091 109 HE1 TYR 11 HE1 TYR 11 -4.575 -3.776 6.050 110 HE2 TYR 11 HE2 TYR 11 -0.943 -2.340 4.337 111 HH TYR 11 HH TYR 11 -1.695 -1.985 6.597 112 H AIB 12 HN AIB 12 -4.608 -7.198 -0.407 113 HB11 AIB 12 HB11 AIB 12 -5.628 -8.428 -3.595 114 HB12 AIB 12 HB12 AIB 12 -5.879 -8.841 -1.899 115 HB13 AIB 12 HB13 AIB 12 -4.260 -8.454 -2.483 116 HB21 AIB 12 HB21 AIB 12 -5.118 -6.172 -4.264 117 HB22 AIB 12 HB22 AIB 12 -3.714 -6.195 -3.196 118 HB23 AIB 12 HB23 AIB 12 -4.901 -4.898 -3.065 119 H GLY 13 HN GLY 13 -7.359 -6.970 -0.479 120 HA2 GLY 13 HA2 GLY 13 -9.571 -6.616 -2.349 121 HA3 GLY 13 HA1 GLY 13 -9.691 -7.173 -0.691 122 H CYS 14 HN CYS 14 -7.714 -4.512 -0.777 123 HA CYS 14 HA CYS 14 -9.943 -2.754 0.013 124 HB2 CYS 14 HB2 CYS 14 -7.025 -2.602 0.801 125 HB3 CYS 14 HB1 CYS 14 -8.312 -1.570 1.404 126 H GLU 15 HN GLU 15 -9.408 -0.377 -0.315 127 HA GLU 15 HA GLU 15 -8.307 0.100 -2.948 128 HB2 GLU 15 HB2 GLU 15 -9.454 1.920 -0.824 129 HB3 GLU 15 HB1 GLU 15 -8.723 2.541 -2.293 130 HG2 GLU 15 HG2 GLU 15 -11.127 2.479 -2.486 131 HG3 GLU 15 HG1 GLU 15 -10.386 1.365 -3.629 132 HN1 MVA 16 HM1 MEV 16 -6.787 0.827 -4.174 133 HN2 MVA 16 HM2 MEV 16 -6.680 -0.856 -3.656 134 HN3 MVA 16 HM3 MEV 16 -5.235 -0.005 -4.199 135 HA MVA 16 HA MEV 16 -4.538 1.448 -1.004 136 HB MVA 16 HB MEV 16 -4.571 -0.858 -0.334 137 HG11 MVA 16 HG11 MEV 16 -3.558 -2.631 -1.708 138 HG12 MVA 16 HG12 MEV 16 -3.452 -1.498 -3.054 139 HG13 MVA 16 HG13 MEV 16 -5.027 -1.972 -2.423 140 HG21 MVA 16 HG21 MEV 16 -1.888 -0.169 -1.521 141 HG22 MVA 16 HG22 MEV 16 -2.196 -1.247 -0.157 142 HG23 MVA 16 HG23 MEV 16 -2.526 0.480 -0.012 143 H ARG 17 HN ARG 17 -3.448 2.951 -1.856 144 HA ARG 17 HA ARG 17 -2.056 2.486 -4.405 145 HB2 ARG 17 HB2 ARG 17 -2.985 5.124 -3.256 146 HB3 ARG 17 HB1 ARG 17 -2.190 4.890 -4.805 147 HG2 ARG 17 HG2 ARG 17 -4.099 3.607 -5.605 148 HG3 ARG 17 HG1 ARG 17 -4.896 3.812 -4.044 149 HD2 ARG 17 HD2 ARG 17 -4.155 5.992 -5.993 150 HD3 ARG 17 HD1 ARG 17 -5.777 5.406 -5.634 151 HE ARG 17 HE ARG 17 -4.080 6.762 -3.634 152 HH11 ARG 17 HH11 ARG 17 -7.186 6.281 -5.198 153 HH12 ARG 17 HH12 ARG 17 -8.011 7.408 -4.167 154 HH21 ARG 17 HH21 ARG 17 -6.875 8.513 -2.522 155 HH22 ARG 17 HH22 ARG 17 -5.176 8.243 -2.300 156 H CYS 18 HN CYS 18 -0.006 2.087 -3.976 157 HA CYS 18 HA CYS 18 1.257 3.439 -1.710 158 HB2 CYS 18 HB2 CYS 18 3.097 1.721 -2.141 159 HB3 CYS 18 HB1 CYS 18 1.560 1.113 -1.532 160 H ASP 19 HN ASP 19 3.017 4.743 -1.956 161 HA ASP 19 HA ASP 19 4.079 5.147 -4.652 162 HB2 ASP 19 HB2 ASP 19 2.233 6.783 -4.313 163 HB3 ASP 19 HB1 ASP 19 3.082 7.407 -2.903 164 HA DPR 20 HA DPR 20 8.017 5.767 -2.698 165 HB2 DPR 20 HB1 DPR 20 8.183 2.840 -2.421 166 HB3 DPR 20 HB2 DPR 20 9.252 3.954 -3.279 167 HG2 DPR 20 HG1 DPR 20 7.600 2.311 -4.598 168 HG3 DPR 20 HG2 DPR 20 7.948 3.948 -5.183 169 HD2 DPR 20 HD1 DPR 20 5.530 2.920 -3.757 170 HD3 DPR 20 HD2 DPR 20 5.645 4.082 -5.093 171 HA PRO 21 HA PRO 21 7.820 4.727 1.659 172 HB2 PRO 21 HB2 PRO 21 8.035 7.229 2.616 173 HB3 PRO 21 HB1 PRO 21 9.413 6.383 1.902 174 HG2 PRO 21 HG2 PRO 21 7.620 8.445 0.680 175 HG3 PRO 21 HG1 PRO 21 9.382 8.292 0.575 176 HD2 PRO 21 HD2 PRO 21 7.670 7.453 -1.384 177 HD3 PRO 21 HD1 PRO 21 9.269 6.738 -1.105 178 H ARG 22 HN ARG 22 5.510 6.289 -0.214 179 HA ARG 22 HA ARG 22 3.773 6.904 2.064 180 HB2 ARG 22 HB2 ARG 22 3.598 7.645 -0.855 181 HB3 ARG 22 HB1 ARG 22 2.339 8.009 0.315 182 HG2 ARG 22 HG2 ARG 22 5.185 8.979 0.464 183 HG3 ARG 22 HG1 ARG 22 3.808 9.923 -0.110 184 HD2 ARG 22 HD2 ARG 22 2.747 9.732 2.072 185 HD3 ARG 22 HD1 ARG 22 4.086 8.741 2.651 186 HE ARG 22 HE ARG 22 5.019 11.242 1.679 187 HH11 ARG 22 HH11 ARG 22 3.947 10.928 5.538 188 HH12 ARG 22 HH12 ARG 22 3.394 9.750 4.393 189 HH21 ARG 22 HH21 ARG 22 5.285 12.666 4.848 190 HH22 ARG 22 HH22 ARG 22 5.751 12.801 3.181 191 H TYR 23 HN TYR 23 1.812 5.981 2.370 192 HA TYR 23 HA TYR 23 0.954 3.870 0.521 193 HB2 TYR 23 HB2 TYR 23 1.088 3.526 3.523 194 HB3 TYR 23 HB1 TYR 23 0.530 2.332 2.356 195 HD1 TYR 23 HD1 TYR 23 3.329 3.600 4.160 196 HD2 TYR 23 HD2 TYR 23 2.224 1.471 0.650 197 HE1 TYR 23 HE1 TYR 23 5.614 2.717 3.983 198 HE2 TYR 23 HE2 TYR 23 4.504 0.578 0.464 199 HH TYR 23 HH TYR 23 6.805 1.252 1.210 200 H GLU 24 HN GLU 24 -1.065 4.327 -0.055 201 HA GLU 24 HA GLU 24 -2.853 5.557 1.936 202 HB2 GLU 24 HB2 GLU 24 -2.375 6.848 -0.185 203 HB3 GLU 24 HB1 GLU 24 -3.178 5.559 -1.066 204 HG2 GLU 24 HG2 GLU 24 -4.670 7.432 -0.717 205 HG3 GLU 24 HG1 GLU 24 -5.243 5.999 0.135 206 HN1 MVA 25 HM1 MEV 25 -3.236 4.424 3.572 207 HN2 MVA 25 HM2 MEV 25 -4.873 3.916 3.991 208 HN3 MVA 25 HM3 MEV 25 -4.621 5.322 2.957 209 HA MVA 25 HA MEV 25 -5.330 1.963 1.011 210 HB MVA 25 HB MEV 25 -3.399 0.855 1.895 211 HG11 MVA 25 HG11 MEV 25 -3.112 0.391 4.283 212 HG12 MVA 25 HG12 MEV 25 -4.476 1.450 4.645 213 HG13 MVA 25 HG13 MEV 25 -3.008 2.115 3.928 214 HG21 MVA 25 HG21 MEV 25 -5.924 -0.128 3.208 215 HG22 MVA 25 HG22 MEV 25 -4.475 -1.089 2.913 216 HG23 MVA 25 HG23 MEV 25 -5.411 -0.462 1.556 217 H HIS 26 HN HIS 26 -7.370 1.785 1.154 218 HA HIS 26 HA HIS 26 -8.717 2.342 3.718 219 HB2 HIS 26 HB2 HIS 26 -9.697 2.992 0.925 220 HB3 HIS 26 HB1 HIS 26 -10.620 3.222 2.401 221 HD1 HIS 26 HD1 HIS 26 -10.458 5.480 3.420 222 HD2 HIS 26 HD2 HIS 26 -7.247 4.663 0.913 223 HE1 HIS 26 HE1 HIS 26 -9.110 7.596 3.331 224 HE2 HIS 26 HE2 HIS 26 -7.043 6.987 2.023 225 H CYS 27 HN CYS 27 -9.607 0.543 4.485 226 HA CYS 27 HA CYS 27 -10.484 -1.523 2.590 227 HB2 CYS 27 HB2 CYS 27 -9.826 -1.716 5.531 228 HB3 CYS 27 HB1 CYS 27 -10.424 -3.048 4.554 229 HN1 NH2 28 HN1 NH2 28 -12.421 -0.304 2.178 230 HN2 NH2 28 HN2 NH2 28 -13.743 -0.396 3.286 Start of MODEL 3 1 H1 ASN 1 HT1 ASN 1 14.446 -5.948 -0.113 2 H2 ASN 1 HT2 ASN 1 13.694 -4.449 -0.342 3 H3 ASN 1 HT3 ASN 1 13.953 -5.473 -1.660 4 HA ASN 1 HA ASN 1 12.432 -7.086 -0.786 5 HB2 ASN 1 HB2 ASN 1 11.983 -5.061 1.426 6 HB3 ASN 1 HB1 ASN 1 11.095 -6.566 1.214 7 HD21 ASN 1 HD21 ASN 1 11.694 -7.351 3.217 8 HD22 ASN 1 HD22 ASN 1 13.304 -7.876 3.567 9 H ASP 2 HN ASP 2 10.295 -6.990 -1.540 10 HA ASP 2 HA ASP 2 9.773 -4.527 -3.029 11 HB2 ASP 2 HB2 ASP 2 8.879 -7.374 -3.368 12 HB3 ASP 2 HB1 ASP 2 8.028 -6.062 -4.172 13 H B3K 3 HN B3K 3 9.134 -4.371 -0.293 14 HB B3K 3 HB B3K 3 6.227 -4.661 -0.281 15 HG2 B3K 3 HG1 B3K 3 6.425 -4.039 2.161 16 HG3 B3K 3 HG2 B3K 3 8.166 -3.923 1.959 17 HD2 B3K 3 HD1 B3K 3 8.331 -6.267 1.485 18 HD3 B3K 3 HD2 B3K 3 6.574 -6.427 1.469 19 HE2 B3K 3 HE1 B3K 3 6.497 -5.802 3.838 20 HE3 B3K 3 HE2 B3K 3 8.255 -5.655 3.853 21 HF1 B3K 3 HF1 B3K 3 8.486 -8.010 3.330 22 HF2 B3K 3 HF2 B3K 3 6.737 -8.179 3.212 23 HNZ1 B3K 3 HZ1 B3K 3 6.540 -7.655 5.545 24 HNZ2 B3K 3 HZ2 B3K 3 8.207 -7.410 5.675 25 HA1 B3K 3 HA1 B3K 3 6.840 -2.154 0.958 26 HA2 B3K 3 HA2 B3K 3 7.567 -2.169 -0.649 27 H CYS 4 HN CYS 4 6.333 -1.556 -2.252 28 HA CYS 4 HA CYS 4 3.558 -1.039 -1.894 29 HB2 CYS 4 HB2 CYS 4 5.105 -1.145 -4.495 30 HB3 CYS 4 HB1 CYS 4 3.566 -0.343 -4.216 31 H LYS 5 HN LYS 5 5.407 -3.472 -3.721 32 HA LYS 5 HA LYS 5 3.185 -4.736 -4.900 33 HB2 LYS 5 HB2 LYS 5 5.863 -5.961 -4.217 34 HB3 LYS 5 HB1 LYS 5 4.688 -6.612 -5.346 35 HG2 LYS 5 HG2 LYS 5 4.970 -4.541 -6.713 36 HG3 LYS 5 HG1 LYS 5 6.294 -4.089 -5.634 37 HD2 LYS 5 HD2 LYS 5 7.409 -6.236 -6.180 38 HD3 LYS 5 HD1 LYS 5 6.125 -6.573 -7.340 39 HE2 LYS 5 HE2 LYS 5 8.012 -5.686 -8.521 40 HE3 LYS 5 HE1 LYS 5 6.726 -4.480 -8.527 41 HZ1 LYS 5 HZ1 LYS 5 7.839 -3.330 -6.726 42 HZ2 LYS 5 HZ2 LYS 5 8.874 -3.489 -8.050 43 HZ3 LYS 5 HZ3 LYS 5 9.070 -4.496 -6.698 44 H B3E 6 HN B3E 6 5.234 -6.017 -2.269 45 HB B3E 6 HB B3E 6 2.831 -7.440 -1.332 46 HG2 B3E 6 HG1 B3E 6 4.477 -8.945 -0.182 47 HG3 B3E 6 HG2 B3E 6 5.805 -7.914 -0.692 48 HD2 B3E 6 HD1 B3E 6 5.173 -8.445 -3.062 49 HD3 B3E 6 HD2 B3E 6 4.058 -9.646 -2.414 50 HA1 B3E 6 HA1 B3E 6 4.332 -6.993 0.971 51 HA2 B3E 6 HA2 B3E 6 4.499 -5.474 0.102 52 H LEU 7 HN LEU 7 3.041 -4.014 0.411 53 HA LEU 7 HA LEU 7 0.819 -4.596 2.102 54 HB2 LEU 7 HB2 LEU 7 1.584 -2.064 0.660 55 HB3 LEU 7 HB1 LEU 7 0.295 -2.190 1.841 56 HG LEU 7 HG LEU 7 3.238 -2.619 2.361 57 HD11 LEU 7 HD11 LEU 7 2.666 -0.290 2.082 58 HD12 LEU 7 HD12 LEU 7 3.004 -0.633 3.779 59 HD13 LEU 7 HD13 LEU 7 1.337 -0.454 3.231 60 HD21 LEU 7 HD21 LEU 7 0.872 -2.833 4.218 61 HD22 LEU 7 HD22 LEU 7 2.556 -2.778 4.737 62 HD23 LEU 7 HD23 LEU 7 1.980 -4.126 3.756 63 H LYS 8 HN LYS 8 1.159 -3.811 -1.372 64 HA LYS 8 HA LYS 8 -1.568 -3.644 -1.946 65 HB2 LYS 8 HB2 LYS 8 0.085 -3.044 -3.623 66 HB3 LYS 8 HB1 LYS 8 0.667 -4.700 -3.687 67 HG2 LYS 8 HG2 LYS 8 -0.756 -4.109 -5.603 68 HG3 LYS 8 HG1 LYS 8 -1.410 -5.446 -4.655 69 HD2 LYS 8 HD2 LYS 8 -2.941 -3.895 -3.536 70 HD3 LYS 8 HD1 LYS 8 -2.287 -2.563 -4.490 71 HE2 LYS 8 HE2 LYS 8 -3.619 -5.003 -5.654 72 HE3 LYS 8 HE1 LYS 8 -4.438 -3.473 -5.350 73 HZ1 LYS 8 HZ1 LYS 8 -2.105 -3.833 -7.149 74 HZ2 LYS 8 HZ2 LYS 8 -2.946 -2.392 -6.889 75 HZ3 LYS 8 HZ3 LYS 8 -3.711 -3.689 -7.654 76 H B3K 9 HN B3K 9 0.467 -6.521 -2.585 77 HB B3K 9 HB B3K 9 -1.971 -8.086 -2.106 78 HG2 B3K 9 HG1 B3K 9 -0.770 -8.429 -4.305 79 HG3 B3K 9 HG2 B3K 9 -0.780 -9.903 -3.349 80 HD2 B3K 9 HD1 B3K 9 1.514 -9.546 -2.691 81 HD3 B3K 9 HD2 B3K 9 1.540 -7.991 -3.523 82 HE2 B3K 9 HE1 B3K 9 2.632 -9.715 -4.858 83 HE3 B3K 9 HE2 B3K 9 1.179 -9.119 -5.657 84 HF1 B3K 9 HF1 B3K 9 -0.066 -11.066 -4.864 85 HF2 B3K 9 HF2 B3K 9 1.383 -11.665 -4.057 86 HNZ1 B3K 9 HZ1 B3K 9 1.029 -12.734 -6.199 87 HNZ2 B3K 9 HZ2 B3K 9 2.468 -11.851 -6.196 88 HA1 B3K 9 HA1 B3K 9 0.088 -9.738 -1.203 89 HA2 B3K 9 HA2 B3K 9 0.554 -8.155 -0.590 90 H ARG 10 HN ARG 10 -0.491 -7.278 1.063 91 HA ARG 10 HA ARG 10 -2.280 -8.997 2.544 92 HB2 ARG 10 HB2 ARG 10 -1.152 -6.262 3.154 93 HB3 ARG 10 HB1 ARG 10 -2.175 -7.171 4.253 94 HG2 ARG 10 HG2 ARG 10 -0.499 -8.960 4.321 95 HG3 ARG 10 HG1 ARG 10 0.535 -8.011 3.253 96 HD2 ARG 10 HD2 ARG 10 0.659 -6.240 4.914 97 HD3 ARG 10 HD1 ARG 10 -0.428 -7.138 5.973 98 HE ARG 10 HE ARG 10 1.665 -8.844 5.476 99 HH11 ARG 10 HH11 ARG 10 2.704 -5.794 7.873 100 HH12 ARG 10 HH12 ARG 10 1.327 -5.633 6.833 101 HH21 ARG 10 HH21 ARG 10 3.926 -7.739 7.882 102 HH22 ARG 10 HH22 ARG 10 3.481 -9.053 6.842 103 H TYR 11 HN TYR 11 -2.486 -5.799 1.018 104 HA TYR 11 HA TYR 11 -5.251 -5.514 1.872 105 HB2 TYR 11 HB2 TYR 11 -3.369 -3.649 0.427 106 HB3 TYR 11 HB1 TYR 11 -5.024 -3.242 0.840 107 HD1 TYR 11 HD1 TYR 11 -5.554 -3.745 3.464 108 HD2 TYR 11 HD2 TYR 11 -1.748 -2.819 1.812 109 HE1 TYR 11 HE1 TYR 11 -4.814 -2.909 5.654 110 HE2 TYR 11 HE2 TYR 11 -0.995 -1.989 3.997 111 HH TYR 11 HH TYR 11 -1.939 -1.109 6.051 112 H AIB 12 HN AIB 12 -4.772 -7.564 0.005 113 HB11 AIB 12 HB11 AIB 12 -6.122 -9.295 -2.810 114 HB12 AIB 12 HB12 AIB 12 -6.330 -9.294 -1.059 115 HB13 AIB 12 HB13 AIB 12 -4.710 -9.278 -1.758 116 HB21 AIB 12 HB21 AIB 12 -5.304 -7.346 -3.966 117 HB22 AIB 12 HB22 AIB 12 -3.882 -7.325 -2.922 118 HB23 AIB 12 HB23 AIB 12 -4.879 -5.880 -3.083 119 H GLY 13 HN GLY 13 -7.561 -7.131 -0.114 120 HA2 GLY 13 HA2 GLY 13 -9.664 -6.637 -2.097 121 HA3 GLY 13 HA1 GLY 13 -9.918 -7.141 -0.437 122 H CYS 14 HN CYS 14 -7.630 -4.639 -0.816 123 HA CYS 14 HA CYS 14 -9.682 -2.634 -0.139 124 HB2 CYS 14 HB2 CYS 14 -6.880 -2.817 0.971 125 HB3 CYS 14 HB1 CYS 14 -8.050 -1.567 1.353 126 H GLU 15 HN GLU 15 -9.123 -0.430 -0.687 127 HA GLU 15 HA GLU 15 -7.687 -0.248 -3.194 128 HB2 GLU 15 HB2 GLU 15 -9.106 1.848 -1.532 129 HB3 GLU 15 HB1 GLU 15 -8.408 2.134 -3.120 130 HG2 GLU 15 HG2 GLU 15 -10.634 0.205 -2.508 131 HG3 GLU 15 HG1 GLU 15 -10.824 1.804 -3.222 132 HN1 MVA 16 HM1 MEV 16 -4.545 0.144 -4.235 133 HN2 MVA 16 HM2 MEV 16 -6.228 0.657 -4.341 134 HN3 MVA 16 HM3 MEV 16 -5.832 -0.954 -3.743 135 HA MVA 16 HA MEV 16 -4.311 1.740 -1.046 136 HB MVA 16 HB MEV 16 -4.113 -0.506 -0.242 137 HG11 MVA 16 HG11 MEV 16 -4.272 -1.761 -2.304 138 HG12 MVA 16 HG12 MEV 16 -2.827 -2.223 -1.408 139 HG13 MVA 16 HG13 MEV 16 -2.691 -1.165 -2.810 140 HG21 MVA 16 HG21 MEV 16 -1.689 -0.654 0.046 141 HG22 MVA 16 HG22 MEV 16 -2.263 1.004 0.220 142 HG23 MVA 16 HG23 MEV 16 -1.464 0.500 -1.269 143 H ARG 17 HN ARG 17 -3.232 3.317 -1.811 144 HA ARG 17 HA ARG 17 -1.788 3.012 -4.353 145 HB2 ARG 17 HB2 ARG 17 -2.529 5.515 -2.826 146 HB3 ARG 17 HB1 ARG 17 -1.657 5.481 -4.348 147 HG2 ARG 17 HG2 ARG 17 -3.622 4.412 -5.400 148 HG3 ARG 17 HG1 ARG 17 -4.492 4.595 -3.876 149 HD2 ARG 17 HD2 ARG 17 -3.311 6.842 -5.508 150 HD3 ARG 17 HD1 ARG 17 -5.012 6.397 -5.467 151 HE ARG 17 HE ARG 17 -3.549 7.374 -3.087 152 HH11 ARG 17 HH11 ARG 17 -6.377 7.356 -5.165 153 HH12 ARG 17 HH12 ARG 17 -7.261 8.476 -4.180 154 HH21 ARG 17 HH21 ARG 17 -6.321 9.336 -2.281 155 HH22 ARG 17 HH22 ARG 17 -4.711 8.876 -1.807 156 H CYS 18 HN CYS 18 0.356 2.881 -4.344 157 HA CYS 18 HA CYS 18 1.765 3.622 -1.869 158 HB2 CYS 18 HB2 CYS 18 1.898 1.215 -2.587 159 HB3 CYS 18 HB1 CYS 18 2.735 1.755 -4.039 160 H ASP 19 HN ASP 19 3.000 5.383 -1.978 161 HA ASP 19 HA ASP 19 4.244 6.063 -4.548 162 HB2 ASP 19 HB2 ASP 19 2.192 7.478 -4.146 163 HB3 ASP 19 HB1 ASP 19 2.999 8.124 -2.720 164 HA DPR 20 HA DPR 20 7.989 7.057 -2.393 165 HB2 DPR 20 HB1 DPR 20 8.511 4.149 -2.530 166 HB3 DPR 20 HB2 DPR 20 9.494 5.500 -3.101 167 HG2 DPR 20 HG1 DPR 20 8.148 3.949 -4.807 168 HG3 DPR 20 HG2 DPR 20 8.313 5.692 -5.080 169 HD2 DPR 20 HD1 DPR 20 5.964 4.141 -4.075 170 HD3 DPR 20 HD2 DPR 20 6.013 5.558 -5.143 171 HA PRO 21 HA PRO 21 7.915 5.363 1.758 172 HB2 PRO 21 HB2 PRO 21 8.020 7.705 3.061 173 HB3 PRO 21 HB1 PRO 21 9.428 7.045 2.222 174 HG2 PRO 21 HG2 PRO 21 7.515 9.166 1.332 175 HG3 PRO 21 HG1 PRO 21 9.281 9.124 1.191 176 HD2 PRO 21 HD2 PRO 21 7.574 8.488 -0.853 177 HD3 PRO 21 HD1 PRO 21 9.217 7.839 -0.705 178 H ARG 22 HN ARG 22 5.481 6.953 0.116 179 HA ARG 22 HA ARG 22 3.784 7.167 2.500 180 HB2 ARG 22 HB2 ARG 22 3.656 8.475 -0.196 181 HB3 ARG 22 HB1 ARG 22 2.244 8.409 0.849 182 HG2 ARG 22 HG2 ARG 22 4.895 9.665 1.526 183 HG3 ARG 22 HG1 ARG 22 3.410 10.519 1.105 184 HD2 ARG 22 HD2 ARG 22 3.914 8.811 3.538 185 HD3 ARG 22 HD1 ARG 22 3.642 10.552 3.493 186 HE ARG 22 HE ARG 22 1.352 9.894 2.571 187 HH11 ARG 22 HH11 ARG 22 1.749 7.205 5.535 188 HH12 ARG 22 HH12 ARG 22 3.153 8.015 4.917 189 HH21 ARG 22 HH21 ARG 22 -0.338 7.687 4.665 190 HH22 ARG 22 HH22 ARG 22 -0.495 8.843 3.376 191 H TYR 23 HN TYR 23 1.906 6.114 2.701 192 HA TYR 23 HA TYR 23 1.130 4.244 0.584 193 HB2 TYR 23 HB2 TYR 23 1.347 3.530 3.515 194 HB3 TYR 23 HB1 TYR 23 0.819 2.463 2.219 195 HD1 TYR 23 HD1 TYR 23 3.661 3.933 3.925 196 HD2 TYR 23 HD2 TYR 23 2.451 1.636 0.561 197 HE1 TYR 23 HE1 TYR 23 5.986 3.214 3.588 198 HE2 TYR 23 HE2 TYR 23 4.772 0.908 0.213 199 HH TYR 23 HH TYR 23 7.231 1.431 2.542 200 H GLU 24 HN GLU 24 -0.972 4.278 0.198 201 HA GLU 24 HA GLU 24 -2.770 5.429 2.229 202 HB2 GLU 24 HB2 GLU 24 -2.940 5.624 -0.781 203 HB3 GLU 24 HB1 GLU 24 -4.160 6.219 0.332 204 HG2 GLU 24 HG2 GLU 24 -2.637 7.846 1.217 205 HG3 GLU 24 HG1 GLU 24 -1.313 7.180 0.259 206 HN1 MVA 25 HM1 MEV 25 -3.759 4.516 3.768 207 HN2 MVA 25 HM2 MEV 25 -5.487 4.167 3.723 208 HN3 MVA 25 HM3 MEV 25 -4.818 5.451 2.715 209 HA MVA 25 HA MEV 25 -5.378 2.026 0.935 210 HB MVA 25 HB MEV 25 -3.582 0.874 2.004 211 HG11 MVA 25 HG11 MEV 25 -3.331 2.141 4.042 212 HG12 MVA 25 HG12 MEV 25 -3.555 0.434 4.427 213 HG13 MVA 25 HG13 MEV 25 -4.891 1.566 4.627 214 HG21 MVA 25 HG21 MEV 25 -4.808 -1.027 2.949 215 HG22 MVA 25 HG22 MEV 25 -5.573 -0.404 1.487 216 HG23 MVA 25 HG23 MEV 25 -6.252 -0.024 3.068 217 H HIS 26 HN HIS 26 -7.420 2.048 0.830 218 HA HIS 26 HA HIS 26 -9.017 2.602 3.242 219 HB2 HIS 26 HB2 HIS 26 -9.781 3.071 0.350 220 HB3 HIS 26 HB1 HIS 26 -10.770 3.443 1.754 221 HD1 HIS 26 HD1 HIS 26 -9.823 5.410 3.335 222 HD2 HIS 26 HD2 HIS 26 -8.086 5.069 -0.424 223 HE1 HIS 26 HE1 HIS 26 -8.636 7.586 2.937 224 HE2 HIS 26 HE2 HIS 26 -7.786 7.428 0.576 225 H CYS 27 HN CYS 27 -9.901 0.806 3.997 226 HA CYS 27 HA CYS 27 -10.578 -1.361 2.152 227 HB2 CYS 27 HB2 CYS 27 -10.370 -1.307 5.167 228 HB3 CYS 27 HB1 CYS 27 -10.862 -2.713 4.231 229 HN1 NH2 28 HN1 NH2 28 -12.462 -0.491 1.297 230 HN2 NH2 28 HN2 NH2 28 -13.913 -0.326 2.216 Start of MODEL 4 1 H1 ASN 1 HT1 ASN 1 11.961 -2.222 -5.544 2 H2 ASN 1 HT2 ASN 1 12.843 -2.955 -4.306 3 H3 ASN 1 HT3 ASN 1 12.874 -1.277 -4.483 4 HA ASN 1 HA ASN 1 11.466 -1.937 -2.644 5 HB2 ASN 1 HB2 ASN 1 10.957 0.103 -3.988 6 HB3 ASN 1 HB1 ASN 1 9.889 -0.861 -4.995 7 HD21 ASN 1 HD21 ASN 1 9.355 1.468 -3.297 8 HD22 ASN 1 HD22 ASN 1 8.103 0.979 -2.208 9 H ASP 2 HN ASP 2 10.766 -3.865 -1.968 10 HA ASP 2 HA ASP 2 8.954 -5.372 -3.724 11 HB2 ASP 2 HB2 ASP 2 10.665 -6.315 -1.418 12 HB3 ASP 2 HB1 ASP 2 9.462 -7.322 -2.220 13 H B3K 3 HN B3K 3 9.215 -3.664 -0.766 14 HB B3K 3 HB B3K 3 6.451 -4.458 -0.147 15 HG2 B3K 3 HG1 B3K 3 7.014 -3.896 2.250 16 HG3 B3K 3 HG2 B3K 3 8.652 -3.479 1.768 17 HD2 B3K 3 HD1 B3K 3 9.045 -5.795 1.095 18 HD3 B3K 3 HD2 B3K 3 7.402 -6.211 1.590 19 HE2 B3K 3 HE1 B3K 3 7.919 -5.549 3.883 20 HE3 B3K 3 HE2 B3K 3 9.557 -5.115 3.391 21 HF1 B3K 3 HF1 B3K 3 8.346 -7.870 3.216 22 HF2 B3K 3 HF2 B3K 3 9.470 -7.324 4.458 23 HNZ1 B3K 3 HZ1 B3K 3 11.123 -6.945 2.728 24 HNZ2 B3K 3 HZ2 B3K 3 10.047 -7.517 1.555 25 HA1 B3K 3 HA1 B3K 3 6.863 -1.975 1.077 26 HA2 B3K 3 HA2 B3K 3 7.705 -1.813 -0.463 27 H CYS 4 HN CYS 4 6.601 -1.440 -2.229 28 HA CYS 4 HA CYS 4 3.823 -0.884 -2.072 29 HB2 CYS 4 HB2 CYS 4 5.632 -1.102 -4.486 30 HB3 CYS 4 HB1 CYS 4 3.994 -0.455 -4.501 31 H LYS 5 HN LYS 5 5.696 -3.450 -3.697 32 HA LYS 5 HA LYS 5 3.643 -4.845 -4.896 33 HB2 LYS 5 HB2 LYS 5 6.035 -6.064 -3.513 34 HB3 LYS 5 HB1 LYS 5 5.043 -6.843 -4.731 35 HG2 LYS 5 HG2 LYS 5 5.777 -5.195 -6.382 36 HG3 LYS 5 HG1 LYS 5 6.784 -4.425 -5.150 37 HD2 LYS 5 HD2 LYS 5 7.971 -6.596 -4.857 38 HD3 LYS 5 HD1 LYS 5 7.044 -7.238 -6.211 39 HE2 LYS 5 HE2 LYS 5 8.006 -5.600 -7.697 40 HE3 LYS 5 HE1 LYS 5 8.855 -4.832 -6.355 41 HZ1 LYS 5 HZ1 LYS 5 9.309 -7.580 -7.382 42 HZ2 LYS 5 HZ2 LYS 5 10.085 -6.915 -6.034 43 HZ3 LYS 5 HZ3 LYS 5 10.342 -6.255 -7.573 44 H B3E 6 HN B3E 6 5.115 -5.906 -1.827 45 HB B3E 6 HB B3E 6 2.394 -6.680 -1.019 46 HG2 B3E 6 HG1 B3E 6 3.596 -8.362 0.492 47 HG3 B3E 6 HG2 B3E 6 5.103 -7.907 -0.286 48 HD2 B3E 6 HD1 B3E 6 4.253 -8.692 -2.425 49 HD3 B3E 6 HD2 B3E 6 2.721 -9.118 -1.666 50 HA1 B3E 6 HA1 B3E 6 3.942 -6.362 1.323 51 HA2 B3E 6 HA2 B3E 6 4.306 -4.964 0.315 52 H LEU 7 HN LEU 7 2.967 -3.339 0.316 53 HA LEU 7 HA LEU 7 0.627 -3.457 1.973 54 HB2 LEU 7 HB2 LEU 7 2.032 -1.278 0.474 55 HB3 LEU 7 HB1 LEU 7 0.433 -1.005 1.126 56 HG LEU 7 HG LEU 7 2.168 -0.133 2.606 57 HD11 LEU 7 HD11 LEU 7 0.069 -0.930 3.564 58 HD12 LEU 7 HD12 LEU 7 1.422 -1.141 4.674 59 HD13 LEU 7 HD13 LEU 7 0.781 -2.528 3.792 60 HD21 LEU 7 HD21 LEU 7 3.673 -1.633 3.812 61 HD22 LEU 7 HD22 LEU 7 3.979 -1.664 2.075 62 HD23 LEU 7 HD23 LEU 7 3.100 -2.989 2.839 63 H LYS 8 HN LYS 8 1.241 -2.935 -1.524 64 HA LYS 8 HA LYS 8 -1.441 -2.356 -2.148 65 HB2 LYS 8 HB2 LYS 8 0.518 -1.867 -3.633 66 HB3 LYS 8 HB1 LYS 8 0.593 -3.582 -4.015 67 HG2 LYS 8 HG2 LYS 8 -1.609 -3.497 -4.996 68 HG3 LYS 8 HG1 LYS 8 -1.778 -1.803 -4.535 69 HD2 LYS 8 HD2 LYS 8 0.145 -1.248 -5.969 70 HD3 LYS 8 HD1 LYS 8 0.249 -2.939 -6.460 71 HE2 LYS 8 HE2 LYS 8 -2.131 -1.137 -6.891 72 HE3 LYS 8 HE1 LYS 8 -0.930 -1.544 -8.115 73 HZ1 LYS 8 HZ1 LYS 8 -1.572 -3.872 -7.901 74 HZ2 LYS 8 HZ2 LYS 8 -2.892 -2.915 -8.341 75 HZ3 LYS 8 HZ3 LYS 8 -2.742 -3.464 -6.751 76 H B3K 9 HN B3K 9 0.393 -5.402 -2.363 77 HB B3K 9 HB B3K 9 -2.145 -6.762 -1.919 78 HG2 B3K 9 HG1 B3K 9 -1.932 -6.859 -4.348 79 HG3 B3K 9 HG2 B3K 9 -1.569 -8.456 -3.719 80 HD2 B3K 9 HD1 B3K 9 0.813 -8.044 -3.998 81 HD3 B3K 9 HD2 B3K 9 0.467 -6.423 -4.604 82 HE2 B3K 9 HE1 B3K 9 -0.786 -7.389 -6.472 83 HE3 B3K 9 HE2 B3K 9 -0.427 -9.008 -5.871 84 HF1 B3K 9 HF1 B3K 9 1.092 -8.474 -7.657 85 HF2 B3K 9 HF2 B3K 9 1.978 -8.543 -6.136 86 HNZ1 B3K 9 HZ1 B3K 9 2.672 -6.652 -7.438 87 HNZ2 B3K 9 HZ2 B3K 9 1.894 -6.118 -6.037 88 HA1 B3K 9 HA1 B3K 9 -0.030 -8.661 -2.065 89 HA2 B3K 9 HA2 B3K 9 0.566 -7.286 -1.139 90 H ARG 10 HN ARG 10 -0.282 -6.801 0.819 91 HA ARG 10 HA ARG 10 -1.766 -8.848 2.170 92 HB2 ARG 10 HB2 ARG 10 -0.063 -7.634 3.381 93 HB3 ARG 10 HB1 ARG 10 -0.841 -6.102 3.024 94 HG2 ARG 10 HG2 ARG 10 -1.248 -6.762 5.313 95 HG3 ARG 10 HG1 ARG 10 -2.751 -6.742 4.389 96 HD2 ARG 10 HD2 ARG 10 -2.634 -9.169 4.139 97 HD3 ARG 10 HD1 ARG 10 -1.121 -9.196 5.044 98 HE ARG 10 HE ARG 10 -2.749 -8.024 6.802 99 HH11 ARG 10 HH11 ARG 10 -4.268 -11.645 5.955 100 HH12 ARG 10 HH12 ARG 10 -3.202 -10.876 4.823 101 HH21 ARG 10 HH21 ARG 10 -4.804 -10.597 7.934 102 HH22 ARG 10 HH22 ARG 10 -4.153 -9.029 8.292 103 H TYR 11 HN TYR 11 -2.420 -5.575 1.025 104 HA TYR 11 HA TYR 11 -5.134 -5.689 2.063 105 HB2 TYR 11 HB2 TYR 11 -3.510 -3.499 0.780 106 HB3 TYR 11 HB1 TYR 11 -5.206 -3.312 1.200 107 HD1 TYR 11 HD1 TYR 11 -5.819 -3.856 3.680 108 HD2 TYR 11 HD2 TYR 11 -1.891 -2.926 2.338 109 HE1 TYR 11 HE1 TYR 11 -5.200 -3.203 5.965 110 HE2 TYR 11 HE2 TYR 11 -1.261 -2.272 4.623 111 HH TYR 11 HH TYR 11 -2.496 -1.430 6.707 112 H AIB 12 HN AIB 12 -4.638 -7.519 0.060 113 HB11 AIB 12 HB11 AIB 12 -6.140 -9.284 -1.082 114 HB12 AIB 12 HB12 AIB 12 -4.530 -9.104 -1.780 115 HB13 AIB 12 HB13 AIB 12 -5.948 -9.150 -2.830 116 HB21 AIB 12 HB21 AIB 12 -4.978 -5.646 -2.886 117 HB22 AIB 12 HB22 AIB 12 -5.375 -7.058 -3.863 118 HB23 AIB 12 HB23 AIB 12 -3.903 -7.043 -2.895 119 H GLY 13 HN GLY 13 -7.411 -7.200 0.111 120 HA2 GLY 13 HA2 GLY 13 -9.698 -6.943 -1.690 121 HA3 GLY 13 HA1 GLY 13 -9.764 -7.352 0.013 122 H CYS 14 HN CYS 14 -7.728 -4.714 -0.590 123 HA CYS 14 HA CYS 14 -9.909 -2.823 0.035 124 HB2 CYS 14 HB2 CYS 14 -7.041 -2.717 0.988 125 HB3 CYS 14 HB1 CYS 14 -8.284 -1.532 1.353 126 H GLU 15 HN GLU 15 -9.351 -0.539 -0.586 127 HA GLU 15 HA GLU 15 -8.072 -0.487 -3.196 128 HB2 GLU 15 HB2 GLU 15 -9.348 1.754 -1.608 129 HB3 GLU 15 HB1 GLU 15 -8.835 1.841 -3.289 130 HG2 GLU 15 HG2 GLU 15 -11.038 0.144 -2.158 131 HG3 GLU 15 HG1 GLU 15 -11.208 1.554 -3.196 132 HN1 MVA 16 HM1 MEV 16 -4.943 -0.401 -4.253 133 HN2 MVA 16 HM2 MEV 16 -6.575 0.245 -4.420 134 HN3 MVA 16 HM3 MEV 16 -6.320 -1.333 -3.674 135 HA MVA 16 HA MEV 16 -4.597 1.470 -1.207 136 HB MVA 16 HB MEV 16 -4.487 -0.681 -0.219 137 HG11 MVA 16 HG11 MEV 16 -3.318 -1.663 -2.810 138 HG12 MVA 16 HG12 MEV 16 -4.870 -2.114 -2.104 139 HG13 MVA 16 HG13 MEV 16 -3.370 -2.589 -1.311 140 HG21 MVA 16 HG21 MEV 16 -2.077 -1.019 -0.017 141 HG22 MVA 16 HG22 MEV 16 -2.484 0.699 0.002 142 HG23 MVA 16 HG23 MEV 16 -1.814 -0.034 -1.456 143 H ARG 17 HN ARG 17 -3.193 2.792 -1.880 144 HA ARG 17 HA ARG 17 -1.764 2.266 -4.404 145 HB2 ARG 17 HB2 ARG 17 -2.519 4.910 -3.151 146 HB3 ARG 17 HB1 ARG 17 -1.584 4.720 -4.624 147 HG2 ARG 17 HG2 ARG 17 -3.492 3.692 -5.725 148 HG3 ARG 17 HG1 ARG 17 -4.435 3.832 -4.239 149 HD2 ARG 17 HD2 ARG 17 -4.945 5.638 -5.831 150 HD3 ARG 17 HD1 ARG 17 -4.263 6.251 -4.325 151 HE ARG 17 HE ARG 17 -2.827 6.049 -6.895 152 HH11 ARG 17 HH11 ARG 17 -3.170 7.421 -3.686 153 HH12 ARG 17 HH12 ARG 17 -1.913 8.591 -3.915 154 HH21 ARG 17 HH21 ARG 17 -0.775 8.682 -5.904 155 HH22 ARG 17 HH22 ARG 17 -1.165 7.578 -7.184 156 H CYS 18 HN CYS 18 0.436 2.628 -4.444 157 HA CYS 18 HA CYS 18 1.665 3.271 -1.848 158 HB2 CYS 18 HB2 CYS 18 2.032 0.925 -2.532 159 HB3 CYS 18 HB1 CYS 18 2.788 1.491 -4.018 160 H ASP 19 HN ASP 19 2.959 4.997 -1.808 161 HA ASP 19 HA ASP 19 4.046 5.999 -4.351 162 HB2 ASP 19 HB2 ASP 19 2.025 7.312 -3.461 163 HB3 ASP 19 HB1 ASP 19 3.082 7.821 -2.149 164 HA DPR 20 HA DPR 20 7.992 6.408 -2.356 165 HB2 DPR 20 HB1 DPR 20 8.183 3.467 -2.597 166 HB3 DPR 20 HB2 DPR 20 9.278 4.722 -3.183 167 HG2 DPR 20 HG1 DPR 20 7.683 3.380 -4.856 168 HG3 DPR 20 HG2 DPR 20 8.028 5.102 -5.091 169 HD2 DPR 20 HD1 DPR 20 5.575 3.789 -4.013 170 HD3 DPR 20 HD2 DPR 20 5.732 5.230 -5.035 171 HA PRO 21 HA PRO 21 7.937 4.603 1.742 172 HB2 PRO 21 HB2 PRO 21 8.258 6.877 3.122 173 HB3 PRO 21 HB1 PRO 21 9.578 6.179 2.174 174 HG2 PRO 21 HG2 PRO 21 7.723 8.425 1.472 175 HG3 PRO 21 HG1 PRO 21 9.478 8.316 1.246 176 HD2 PRO 21 HD2 PRO 21 7.666 7.838 -0.742 177 HD3 PRO 21 HD1 PRO 21 9.274 7.097 -0.683 178 H ARG 22 HN ARG 22 5.551 6.423 0.273 179 HA ARG 22 HA ARG 22 3.926 6.595 2.716 180 HB2 ARG 22 HB2 ARG 22 3.668 7.983 0.048 181 HB3 ARG 22 HB1 ARG 22 2.443 8.066 1.306 182 HG2 ARG 22 HG2 ARG 22 5.296 8.982 1.601 183 HG3 ARG 22 HG1 ARG 22 3.912 10.032 1.285 184 HD2 ARG 22 HD2 ARG 22 4.261 8.265 3.707 185 HD3 ARG 22 HD1 ARG 22 4.530 10.006 3.668 186 HE ARG 22 HE ARG 22 2.022 9.935 2.866 187 HH11 ARG 22 HH11 ARG 22 2.101 7.934 6.350 188 HH12 ARG 22 HH12 ARG 22 3.553 8.081 5.413 189 HH21 ARG 22 HH21 ARG 22 0.143 8.873 5.602 190 HH22 ARG 22 HH22 ARG 22 0.105 9.736 4.098 191 H TYR 23 HN TYR 23 2.025 5.543 2.900 192 HA TYR 23 HA TYR 23 1.222 3.823 0.650 193 HB2 TYR 23 HB2 TYR 23 1.180 3.014 3.562 194 HB3 TYR 23 HB1 TYR 23 0.778 2.005 2.177 195 HD1 TYR 23 HD1 TYR 23 3.385 3.156 4.348 196 HD2 TYR 23 HD2 TYR 23 2.626 1.430 0.539 197 HE1 TYR 23 HE1 TYR 23 5.723 2.417 4.224 198 HE2 TYR 23 HE2 TYR 23 4.961 0.685 0.404 199 HH TYR 23 HH TYR 23 7.188 1.426 1.411 200 H GLU 24 HN GLU 24 -0.808 4.151 0.075 201 HA GLU 24 HA GLU 24 -2.672 5.240 2.071 202 HB2 GLU 24 HB2 GLU 24 -2.594 5.544 -0.931 203 HB3 GLU 24 HB1 GLU 24 -3.989 5.995 0.038 204 HG2 GLU 24 HG2 GLU 24 -2.585 7.582 1.286 205 HG3 GLU 24 HG1 GLU 24 -1.216 7.148 0.264 206 HN1 MVA 25 HM1 MEV 25 -3.828 4.458 3.553 207 HN2 MVA 25 HM2 MEV 25 -5.558 4.162 3.377 208 HN3 MVA 25 HM3 MEV 25 -4.761 5.368 2.368 209 HA MVA 25 HA MEV 25 -5.371 1.890 0.762 210 HB MVA 25 HB MEV 25 -3.595 0.694 1.780 211 HG11 MVA 25 HG11 MEV 25 -4.681 1.557 4.455 212 HG12 MVA 25 HG12 MEV 25 -3.161 2.069 3.723 213 HG13 MVA 25 HG13 MEV 25 -3.384 0.389 4.205 214 HG21 MVA 25 HG21 MEV 25 -4.794 -1.119 2.885 215 HG22 MVA 25 HG22 MEV 25 -5.693 -0.514 1.491 216 HG23 MVA 25 HG23 MEV 25 -6.186 -0.061 3.123 217 H HIS 26 HN HIS 26 -7.411 2.076 0.693 218 HA HIS 26 HA HIS 26 -8.928 2.716 3.129 219 HB2 HIS 26 HB2 HIS 26 -9.757 3.147 0.252 220 HB3 HIS 26 HB1 HIS 26 -10.625 3.678 1.683 221 HD1 HIS 26 HD1 HIS 26 -9.278 5.534 3.174 222 HD2 HIS 26 HD2 HIS 26 -8.038 4.997 -0.757 223 HE1 HIS 26 HE1 HIS 26 -7.941 7.581 2.598 224 HE2 HIS 26 HE2 HIS 26 -7.066 7.155 0.276 225 H CYS 27 HN CYS 27 -9.812 0.943 3.940 226 HA CYS 27 HA CYS 27 -10.672 -1.201 2.151 227 HB2 CYS 27 HB2 CYS 27 -10.476 -1.135 5.173 228 HB3 CYS 27 HB1 CYS 27 -10.919 -2.537 4.209 229 HN1 NH2 28 HN1 NH2 28 -11.973 0.265 5.108 230 HN2 NH2 28 HN2 NH2 28 -13.613 0.343 4.564 Start of MODEL 5 1 H1 ASN 1 HT1 ASN 1 10.639 -1.399 1.378 2 H2 ASN 1 HT2 ASN 1 11.950 -0.363 1.610 3 H3 ASN 1 HT3 ASN 1 12.202 -1.916 1.000 4 HA ASN 1 HA ASN 1 10.727 0.267 -0.342 5 HB2 ASN 1 HB2 ASN 1 13.427 -0.967 -0.923 6 HB3 ASN 1 HB1 ASN 1 12.600 0.170 -1.982 7 HD21 ASN 1 HD21 ASN 1 15.172 0.376 -0.609 8 HD22 ASN 1 HD22 ASN 1 15.081 1.815 0.345 9 H ASP 2 HN ASP 2 11.526 -3.113 -0.165 10 HA ASP 2 HA ASP 2 10.564 -3.807 -2.763 11 HB2 ASP 2 HB2 ASP 2 12.139 -5.248 -1.530 12 HB3 ASP 2 HB1 ASP 2 10.914 -5.538 -0.301 13 H B3K 3 HN B3K 3 9.156 -3.621 0.452 14 HB B3K 3 HB B3K 3 6.586 -4.512 -0.623 15 HG2 B3K 3 HG1 B3K 3 5.854 -4.551 1.739 16 HG3 B3K 3 HG2 B3K 3 7.367 -3.814 2.241 17 HD2 B3K 3 HD1 B3K 3 8.593 -5.785 1.550 18 HD3 B3K 3 HD2 B3K 3 7.107 -6.520 0.952 19 HE2 B3K 3 HE1 B3K 3 6.184 -6.570 3.187 20 HE3 B3K 3 HE2 B3K 3 7.607 -5.738 3.820 21 HF1 B3K 3 HF1 B3K 3 7.653 -8.177 4.222 22 HF2 B3K 3 HF2 B3K 3 9.013 -7.609 3.256 23 HNZ1 B3K 3 HZ1 B3K 3 7.882 -8.375 1.267 24 HNZ2 B3K 3 HZ2 B3K 3 6.569 -8.910 2.188 25 HA1 B3K 3 HA1 B3K 3 6.164 -2.229 1.096 26 HA2 B3K 3 HA2 B3K 3 7.231 -1.783 -0.234 27 H CYS 4 HN CYS 4 6.409 -1.437 -2.183 28 HA CYS 4 HA CYS 4 3.594 -1.257 -2.492 29 HB2 CYS 4 HB2 CYS 4 5.161 0.260 -3.655 30 HB3 CYS 4 HB1 CYS 4 5.748 -1.094 -4.614 31 H LYS 5 HN LYS 5 5.980 -3.661 -3.360 32 HA LYS 5 HA LYS 5 4.336 -5.185 -5.084 33 HB2 LYS 5 HB2 LYS 5 6.662 -6.026 -3.344 34 HB3 LYS 5 HB1 LYS 5 5.922 -7.035 -4.579 35 HG2 LYS 5 HG2 LYS 5 6.658 -5.617 -6.317 36 HG3 LYS 5 HG1 LYS 5 7.110 -4.345 -5.182 37 HD2 LYS 5 HD2 LYS 5 9.065 -5.565 -6.042 38 HD3 LYS 5 HD1 LYS 5 8.892 -5.726 -4.295 39 HE2 LYS 5 HE2 LYS 5 7.885 -7.929 -4.592 40 HE3 LYS 5 HE1 LYS 5 8.021 -7.764 -6.342 41 HZ1 LYS 5 HZ1 LYS 5 10.324 -7.733 -4.467 42 HZ2 LYS 5 HZ2 LYS 5 10.393 -7.732 -6.160 43 HZ3 LYS 5 HZ3 LYS 5 9.816 -9.093 -5.342 44 H B3E 6 HN B3E 6 5.425 -6.373 -1.919 45 HB B3E 6 HB B3E 6 2.614 -6.946 -1.290 46 HG2 B3E 6 HG1 B3E 6 3.343 -9.129 -0.310 47 HG3 B3E 6 HG2 B3E 6 4.984 -8.823 -0.853 48 HD2 B3E 6 HD1 B3E 6 4.238 -8.870 -3.171 49 HD3 B3E 6 HD2 B3E 6 2.584 -9.156 -2.634 50 HA1 B3E 6 HA1 B3E 6 4.365 -7.416 0.943 51 HA2 B3E 6 HA2 B3E 6 4.716 -5.829 0.261 52 H LEU 7 HN LEU 7 3.299 -4.198 0.490 53 HA LEU 7 HA LEU 7 1.159 -4.646 2.406 54 HB2 LEU 7 HB2 LEU 7 2.192 -2.062 1.235 55 HB3 LEU 7 HB1 LEU 7 1.052 -2.211 2.558 56 HG LEU 7 HG LEU 7 3.948 -3.059 2.610 57 HD11 LEU 7 HD11 LEU 7 3.654 -0.649 2.685 58 HD12 LEU 7 HD12 LEU 7 4.185 -1.265 4.251 59 HD13 LEU 7 HD13 LEU 7 2.497 -0.820 4.005 60 HD21 LEU 7 HD21 LEU 7 3.546 -3.467 5.009 61 HD22 LEU 7 HD22 LEU 7 2.642 -4.565 3.969 62 HD23 LEU 7 HD23 LEU 7 1.823 -3.207 4.740 63 H LYS 8 HN LYS 8 1.553 -3.068 -0.782 64 HA LYS 8 HA LYS 8 -1.125 -2.506 -1.249 65 HB2 LYS 8 HB2 LYS 8 0.744 -1.679 -2.659 66 HB3 LYS 8 HB1 LYS 8 0.931 -3.293 -3.328 67 HG2 LYS 8 HG2 LYS 8 -1.332 -3.170 -4.246 68 HG3 LYS 8 HG1 LYS 8 -1.510 -1.549 -3.579 69 HD2 LYS 8 HD2 LYS 8 -0.957 -1.327 -5.889 70 HD3 LYS 8 HD1 LYS 8 0.457 -0.850 -4.950 71 HE2 LYS 8 HE2 LYS 8 1.150 -2.216 -6.813 72 HE3 LYS 8 HE1 LYS 8 1.415 -3.097 -5.312 73 HZ1 LYS 8 HZ1 LYS 8 -0.855 -3.482 -7.185 74 HZ2 LYS 8 HZ2 LYS 8 -0.663 -4.300 -5.723 75 HZ3 LYS 8 HZ3 LYS 8 0.450 -4.534 -6.972 76 H B3K 9 HN B3K 9 0.739 -5.391 -2.177 77 HB B3K 9 HB B3K 9 -1.843 -6.796 -2.339 78 HG2 B3K 9 HG1 B3K 9 0.793 -7.543 -3.722 79 HG3 B3K 9 HG2 B3K 9 -0.500 -6.653 -4.515 80 HD2 B3K 9 HD1 B3K 9 -1.982 -8.525 -4.344 81 HD3 B3K 9 HD2 B3K 9 -0.822 -9.412 -3.357 82 HE2 B3K 9 HE1 B3K 9 -0.797 -10.223 -5.647 83 HE3 B3K 9 HE2 B3K 9 0.741 -9.467 -5.235 84 HF1 B3K 9 HF1 B3K 9 0.060 -8.801 -7.457 85 HF2 B3K 9 HF2 B3K 9 0.025 -7.415 -6.374 86 HNZ1 B3K 9 HZ1 B3K 9 -1.917 -7.512 -7.829 87 HNZ2 B3K 9 HZ2 B3K 9 -2.357 -7.620 -6.200 88 HA1 B3K 9 HA1 B3K 9 0.219 -8.669 -1.796 89 HA2 B3K 9 HA2 B3K 9 0.512 -7.302 -0.727 90 H ARG 10 HN ARG 10 -0.597 -7.142 1.063 91 HA ARG 10 HA ARG 10 -2.582 -9.191 1.606 92 HB2 ARG 10 HB2 ARG 10 -1.166 -7.223 3.402 93 HB3 ARG 10 HB1 ARG 10 -2.371 -8.376 3.964 94 HG2 ARG 10 HG2 ARG 10 -0.960 -10.226 3.202 95 HG3 ARG 10 HG1 ARG 10 0.247 -9.068 2.643 96 HD2 ARG 10 HD2 ARG 10 -0.683 -9.396 5.493 97 HD3 ARG 10 HD1 ARG 10 0.821 -10.028 4.824 98 HE ARG 10 HE ARG 10 0.291 -7.133 4.776 99 HH11 ARG 10 HH11 ARG 10 3.488 -8.854 6.486 100 HH12 ARG 10 HH12 ARG 10 2.220 -9.848 5.853 101 HH21 ARG 10 HH21 ARG 10 3.339 -6.557 6.345 102 HH22 ARG 10 HH22 ARG 10 1.946 -5.828 5.612 103 H TYR 11 HN TYR 11 -2.461 -5.789 0.985 104 HA TYR 11 HA TYR 11 -5.127 -5.364 2.087 105 HB2 TYR 11 HB2 TYR 11 -3.100 -3.512 0.847 106 HB3 TYR 11 HB1 TYR 11 -4.736 -2.996 1.226 107 HD1 TYR 11 HD1 TYR 11 -5.457 -3.616 3.748 108 HD2 TYR 11 HD2 TYR 11 -1.471 -3.035 2.389 109 HE1 TYR 11 HE1 TYR 11 -4.750 -3.133 6.049 110 HE2 TYR 11 HE2 TYR 11 -0.751 -2.544 4.688 111 HH TYR 11 HH TYR 11 -1.673 -1.811 6.794 112 H AIB 12 HN AIB 12 -4.553 -7.065 -0.303 113 HB11 AIB 12 HB11 AIB 12 -5.858 -8.160 -3.443 114 HB12 AIB 12 HB12 AIB 12 -5.914 -8.673 -1.758 115 HB13 AIB 12 HB13 AIB 12 -4.379 -8.196 -2.484 116 HB21 AIB 12 HB21 AIB 12 -3.969 -5.867 -3.092 117 HB22 AIB 12 HB22 AIB 12 -5.204 -4.641 -2.808 118 HB23 AIB 12 HB23 AIB 12 -5.457 -5.877 -4.039 119 H GLY 13 HN GLY 13 -7.326 -7.057 -0.143 120 HA2 GLY 13 HA2 GLY 13 -9.739 -6.781 -1.679 121 HA3 GLY 13 HA1 GLY 13 -9.629 -7.111 0.039 122 H CYS 14 HN CYS 14 -7.753 -4.481 -0.516 123 HA CYS 14 HA CYS 14 -9.959 -2.615 0.053 124 HB2 CYS 14 HB2 CYS 14 -7.086 -2.504 1.003 125 HB3 CYS 14 HB1 CYS 14 -8.329 -1.314 1.369 126 H GLU 15 HN GLU 15 -9.322 -0.300 -0.515 127 HA GLU 15 HA GLU 15 -8.106 -0.255 -3.160 128 HB2 GLU 15 HB2 GLU 15 -9.295 2.007 -1.536 129 HB3 GLU 15 HB1 GLU 15 -8.804 2.098 -3.221 130 HG2 GLU 15 HG2 GLU 15 -10.507 0.343 -3.730 131 HG3 GLU 15 HG1 GLU 15 -11.066 0.488 -2.065 132 HN1 MVA 16 HM1 MEV 16 -4.997 -0.146 -4.323 133 HN2 MVA 16 HM2 MEV 16 -6.631 0.514 -4.402 134 HN3 MVA 16 HM3 MEV 16 -6.361 -1.104 -3.752 135 HA MVA 16 HA MEV 16 -4.502 1.548 -1.227 136 HB MVA 16 HB MEV 16 -4.556 -0.634 -0.259 137 HG11 MVA 16 HG11 MEV 16 -3.362 -1.657 -2.826 138 HG12 MVA 16 HG12 MEV 16 -4.973 -2.006 -2.200 139 HG13 MVA 16 HG13 MEV 16 -3.548 -2.594 -1.345 140 HG21 MVA 16 HG21 MEV 16 -2.490 0.669 -0.010 141 HG22 MVA 16 HG22 MEV 16 -1.827 -0.125 -1.437 142 HG23 MVA 16 HG23 MEV 16 -2.179 -1.068 0.010 143 H ARG 17 HN ARG 17 -3.094 2.833 -2.012 144 HA ARG 17 HA ARG 17 -1.692 2.099 -4.497 145 HB2 ARG 17 HB2 ARG 17 -2.504 4.864 -3.587 146 HB3 ARG 17 HB1 ARG 17 -1.616 4.488 -5.055 147 HG2 ARG 17 HG2 ARG 17 -3.535 3.274 -5.925 148 HG3 ARG 17 HG1 ARG 17 -4.429 3.601 -4.439 149 HD2 ARG 17 HD2 ARG 17 -4.186 6.030 -4.893 150 HD3 ARG 17 HD1 ARG 17 -3.428 5.634 -6.432 151 HE ARG 17 HE ARG 17 -5.648 4.420 -6.876 152 HH11 ARG 17 HH11 ARG 17 -5.325 7.329 -4.953 153 HH12 ARG 17 HH12 ARG 17 -6.913 7.914 -5.336 154 HH21 ARG 17 HH21 ARG 17 -8.298 6.692 -6.704 155 HH22 ARG 17 HH22 ARG 17 -7.754 5.184 -7.367 156 H CYS 18 HN CYS 18 0.482 2.227 -4.462 157 HA CYS 18 HA CYS 18 1.737 3.028 -1.957 158 HB2 CYS 18 HB2 CYS 18 3.768 2.008 -2.863 159 HB3 CYS 18 HB1 CYS 18 2.413 0.896 -2.998 160 H ASP 19 HN ASP 19 2.926 4.866 -1.724 161 HA ASP 19 HA ASP 19 3.461 6.456 -4.135 162 HB2 ASP 19 HB2 ASP 19 1.339 7.147 -2.831 163 HB3 ASP 19 HB1 ASP 19 2.452 7.720 -1.595 164 HA DPR 20 HA DPR 20 7.453 7.291 -2.355 165 HB2 DPR 20 HB1 DPR 20 8.219 4.519 -3.010 166 HB3 DPR 20 HB2 DPR 20 8.942 6.043 -3.535 167 HG2 DPR 20 HG1 DPR 20 7.491 4.551 -5.211 168 HG3 DPR 20 HG2 DPR 20 7.426 6.322 -5.257 169 HD2 DPR 20 HD1 DPR 20 5.470 4.383 -4.085 170 HD3 DPR 20 HD2 DPR 20 5.170 5.878 -4.993 171 HA PRO 21 HA PRO 21 8.012 4.972 1.454 172 HB2 PRO 21 HB2 PRO 21 8.179 7.081 3.095 173 HB3 PRO 21 HB1 PRO 21 9.493 6.679 1.981 174 HG2 PRO 21 HG2 PRO 21 7.347 8.748 1.708 175 HG3 PRO 21 HG1 PRO 21 9.077 8.881 1.350 176 HD2 PRO 21 HD2 PRO 21 7.152 8.429 -0.549 177 HD3 PRO 21 HD1 PRO 21 8.843 7.919 -0.716 178 H ARG 22 HN ARG 22 5.342 6.488 0.288 179 HA ARG 22 HA ARG 22 3.842 6.206 2.801 180 HB2 ARG 22 HB2 ARG 22 3.243 7.906 0.379 181 HB3 ARG 22 HB1 ARG 22 2.173 7.735 1.765 182 HG2 ARG 22 HG2 ARG 22 4.949 8.896 1.789 183 HG3 ARG 22 HG1 ARG 22 3.435 9.795 1.905 184 HD2 ARG 22 HD2 ARG 22 2.917 8.622 4.002 185 HD3 ARG 22 HD1 ARG 22 4.446 7.754 3.883 186 HE ARG 22 HE ARG 22 4.905 10.537 3.782 187 HH11 ARG 22 HH11 ARG 22 4.669 8.804 7.398 188 HH12 ARG 22 HH12 ARG 22 4.062 7.969 6.004 189 HH21 ARG 22 HH21 ARG 22 5.618 10.879 7.173 190 HH22 ARG 22 HH22 ARG 22 5.727 11.622 5.609 191 H TYR 23 HN TYR 23 1.776 5.278 2.734 192 HA TYR 23 HA TYR 23 1.134 3.691 0.356 193 HB2 TYR 23 HB2 TYR 23 1.245 2.601 3.178 194 HB3 TYR 23 HB1 TYR 23 0.699 1.719 1.754 195 HD1 TYR 23 HD1 TYR 23 3.591 2.933 3.614 196 HD2 TYR 23 HD2 TYR 23 2.303 1.022 0.042 197 HE1 TYR 23 HE1 TYR 23 5.894 2.188 3.190 198 HE2 TYR 23 HE2 TYR 23 4.599 0.272 -0.391 199 HH TYR 23 HH TYR 23 6.898 0.951 0.206 200 H GLU 24 HN GLU 24 -0.801 4.419 -0.203 201 HA GLU 24 HA GLU 24 -2.661 5.329 1.850 202 HB2 GLU 24 HB2 GLU 24 -2.695 5.548 -1.159 203 HB3 GLU 24 HB1 GLU 24 -4.004 6.108 -0.131 204 HG2 GLU 24 HG2 GLU 24 -1.165 7.109 -0.102 205 HG3 GLU 24 HG1 GLU 24 -2.564 7.946 -0.773 206 HN1 MVA 25 HM1 MEV 25 -4.691 5.465 2.320 207 HN2 MVA 25 HM2 MEV 25 -3.673 4.536 3.420 208 HN3 MVA 25 HM3 MEV 25 -5.415 4.260 3.382 209 HA MVA 25 HA MEV 25 -5.404 1.965 0.734 210 HB MVA 25 HB MEV 25 -3.598 0.795 1.735 211 HG11 MVA 25 HG11 MEV 25 -3.365 0.516 4.174 212 HG12 MVA 25 HG12 MEV 25 -4.628 1.725 4.407 213 HG13 MVA 25 HG13 MEV 25 -3.105 2.177 3.643 214 HG21 MVA 25 HG21 MEV 25 -4.770 -0.997 2.906 215 HG22 MVA 25 HG22 MEV 25 -5.682 -0.435 1.506 216 HG23 MVA 25 HG23 MEV 25 -6.165 0.058 3.127 217 H HIS 26 HN HIS 26 -7.460 2.033 0.736 218 HA HIS 26 HA HIS 26 -8.897 2.832 3.182 219 HB2 HIS 26 HB2 HIS 26 -9.710 3.037 0.276 220 HB3 HIS 26 HB1 HIS 26 -10.784 3.382 1.621 221 HD1 HIS 26 HD1 HIS 26 -10.414 5.588 2.905 222 HD2 HIS 26 HD2 HIS 26 -7.798 5.013 -0.274 223 HE1 HIS 26 HE1 HIS 26 -9.323 7.819 2.513 224 HE2 HIS 26 HE2 HIS 26 -7.858 7.482 0.492 225 H CYS 27 HN CYS 27 -9.784 1.179 4.218 226 HA CYS 27 HA CYS 27 -10.798 -1.096 2.651 227 HB2 CYS 27 HB2 CYS 27 -10.002 -0.984 5.568 228 HB3 CYS 27 HB1 CYS 27 -10.622 -2.404 4.735 229 HN1 NH2 28 HN1 NH2 28 -12.616 0.471 2.306 230 HN2 NH2 28 HN2 NH2 28 -13.880 0.503 3.482 Start of MODEL 6 1 H1 ASN 1 HT1 ASN 1 13.195 -6.819 1.328 2 H2 ASN 1 HT2 ASN 1 12.857 -7.430 2.866 3 H3 ASN 1 HT3 ASN 1 12.768 -5.766 2.578 4 HA ASN 1 HA ASN 1 11.017 -7.826 1.376 5 HB2 ASN 1 HB2 ASN 1 10.377 -5.665 3.398 6 HB3 ASN 1 HB1 ASN 1 9.241 -6.828 2.731 7 HD21 ASN 1 HD21 ASN 1 9.974 -6.325 5.498 8 HD22 ASN 1 HD22 ASN 1 10.565 -7.831 6.116 9 H ASP 2 HN ASP 2 9.557 -7.058 -0.163 10 HA ASP 2 HA ASP 2 10.095 -4.321 -1.097 11 HB2 ASP 2 HB2 ASP 2 9.132 -6.741 -2.632 12 HB3 ASP 2 HB1 ASP 2 9.161 -5.112 -3.294 13 H B3K 3 HN B3K 3 8.626 -3.353 0.296 14 HB B3K 3 HB B3K 3 5.816 -4.051 -0.213 15 HG2 B3K 3 HG1 B3K 3 5.326 -3.007 1.977 16 HG3 B3K 3 HG2 B3K 3 7.018 -2.581 2.166 17 HD2 B3K 3 HD1 B3K 3 7.618 -4.941 2.250 18 HD3 B3K 3 HD2 B3K 3 5.925 -5.384 2.030 19 HE2 B3K 3 HE1 B3K 3 5.332 -4.349 4.127 20 HE3 B3K 3 HE2 B3K 3 6.978 -3.753 4.336 21 HF1 B3K 3 HF1 B3K 3 6.625 -5.715 5.710 22 HF2 B3K 3 HF2 B3K 3 7.794 -6.067 4.440 23 HNZ1 B3K 3 HZ1 B3K 3 6.200 -7.861 4.721 24 HNZ2 B3K 3 HZ2 B3K 3 6.064 -7.173 3.185 25 HA1 B3K 3 HA1 B3K 3 6.100 -1.270 0.487 26 HA2 B3K 3 HA2 B3K 3 7.100 -1.641 -0.916 27 H CYS 4 HN CYS 4 6.137 -1.324 -2.751 28 HA CYS 4 HA CYS 4 3.282 -1.136 -2.969 29 HB2 CYS 4 HB2 CYS 4 5.495 -0.931 -5.011 30 HB3 CYS 4 HB1 CYS 4 3.793 -0.721 -5.398 31 H LYS 5 HN LYS 5 5.660 -3.588 -3.438 32 HA LYS 5 HA LYS 5 3.975 -5.218 -5.120 33 HB2 LYS 5 HB2 LYS 5 6.514 -5.902 -3.628 34 HB3 LYS 5 HB1 LYS 5 5.700 -6.961 -4.768 35 HG2 LYS 5 HG2 LYS 5 6.080 -5.322 -6.548 36 HG3 LYS 5 HG1 LYS 5 6.922 -4.284 -5.400 37 HD2 LYS 5 HD2 LYS 5 8.539 -5.535 -6.685 38 HD3 LYS 5 HD1 LYS 5 8.558 -6.098 -5.014 39 HE2 LYS 5 HE2 LYS 5 7.138 -7.993 -5.645 40 HE3 LYS 5 HE1 LYS 5 7.142 -7.436 -7.315 41 HZ1 LYS 5 HZ1 LYS 5 9.512 -8.331 -5.767 42 HZ2 LYS 5 HZ2 LYS 5 9.553 -7.748 -7.351 43 HZ3 LYS 5 HZ3 LYS 5 8.744 -9.187 -7.004 44 H B3E 6 HN B3E 6 5.479 -6.193 -2.051 45 HB B3E 6 HB B3E 6 2.827 -7.187 -1.221 46 HG2 B3E 6 HG1 B3E 6 3.974 -9.089 -0.158 47 HG3 B3E 6 HG2 B3E 6 5.545 -8.414 -0.555 48 HD2 B3E 6 HD1 B3E 6 5.006 -8.700 -2.956 49 HD3 B3E 6 HD2 B3E 6 3.509 -9.499 -2.484 50 HA1 B3E 6 HA1 B3E 6 4.635 -7.064 0.998 51 HA2 B3E 6 HA2 B3E 6 4.702 -5.522 0.157 52 H LEU 7 HN LEU 7 3.224 -4.070 0.591 53 HA LEU 7 HA LEU 7 1.145 -4.718 2.474 54 HB2 LEU 7 HB2 LEU 7 1.815 -2.117 1.095 55 HB3 LEU 7 HB1 LEU 7 0.624 -2.301 2.366 56 HG LEU 7 HG LEU 7 3.583 -2.792 2.673 57 HD11 LEU 7 HD11 LEU 7 3.552 -0.767 4.044 58 HD12 LEU 7 HD12 LEU 7 1.855 -0.520 3.631 59 HD13 LEU 7 HD13 LEU 7 3.091 -0.437 2.374 60 HD21 LEU 7 HD21 LEU 7 1.341 -2.842 4.682 61 HD22 LEU 7 HD22 LEU 7 3.057 -2.896 5.079 62 HD23 LEU 7 HD23 LEU 7 2.324 -4.210 4.163 63 H LYS 8 HN LYS 8 1.349 -3.618 -0.881 64 HA LYS 8 HA LYS 8 -1.299 -3.251 -1.476 65 HB2 LYS 8 HB2 LYS 8 0.496 -2.780 -3.068 66 HB3 LYS 8 HB1 LYS 8 0.816 -4.500 -3.235 67 HG2 LYS 8 HG2 LYS 8 -1.328 -4.853 -4.262 68 HG3 LYS 8 HG1 LYS 8 -1.776 -3.171 -3.984 69 HD2 LYS 8 HD2 LYS 8 0.065 -2.458 -5.444 70 HD3 LYS 8 HD1 LYS 8 0.470 -4.150 -5.740 71 HE2 LYS 8 HE2 LYS 8 -1.696 -4.518 -6.759 72 HE3 LYS 8 HE1 LYS 8 -2.176 -2.862 -6.394 73 HZ1 LYS 8 HZ1 LYS 8 -1.471 -3.117 -8.692 74 HZ2 LYS 8 HZ2 LYS 8 0.051 -3.648 -8.188 75 HZ3 LYS 8 HZ3 LYS 8 -0.442 -2.067 -7.859 76 H B3K 9 HN B3K 9 0.430 -6.281 -2.247 77 HB B3K 9 HB B3K 9 -2.135 -7.616 -1.726 78 HG2 B3K 9 HG1 B3K 9 -1.358 -7.958 -4.029 79 HG3 B3K 9 HG2 B3K 9 -1.197 -9.477 -3.165 80 HD2 B3K 9 HD1 B3K 9 1.189 -9.112 -2.910 81 HD3 B3K 9 HD2 B3K 9 1.049 -7.549 -3.717 82 HE2 B3K 9 HE1 B3K 9 0.425 -10.236 -4.942 83 HE3 B3K 9 HE2 B3K 9 1.867 -9.267 -5.252 84 HF1 B3K 9 HF1 B3K 9 0.477 -7.480 -6.174 85 HF2 B3K 9 HF2 B3K 9 -0.969 -8.435 -5.855 86 HNZ1 B3K 9 HZ1 B3K 9 -0.314 -8.630 -8.149 87 HNZ2 B3K 9 HZ2 B3K 9 -0.134 -10.122 -7.376 88 HA1 B3K 9 HA1 B3K 9 -0.051 -9.472 -1.190 89 HA2 B3K 9 HA2 B3K 9 0.375 -7.979 -0.351 90 H ARG 10 HN ARG 10 -0.837 -7.272 1.335 91 HA ARG 10 HA ARG 10 -2.618 -9.254 2.504 92 HB2 ARG 10 HB2 ARG 10 -1.685 -6.635 3.687 93 HB3 ARG 10 HB1 ARG 10 -2.467 -7.954 4.539 94 HG2 ARG 10 HG2 ARG 10 -0.472 -9.373 3.908 95 HG3 ARG 10 HG1 ARG 10 0.305 -7.875 3.394 96 HD2 ARG 10 HD2 ARG 10 -0.631 -8.625 6.152 97 HD3 ARG 10 HD1 ARG 10 1.017 -8.307 5.618 98 HE ARG 10 HE ARG 10 -1.022 -6.175 5.627 99 HH11 ARG 10 HH11 ARG 10 2.604 -5.938 7.345 100 HH12 ARG 10 HH12 ARG 10 2.105 -7.417 6.592 101 HH21 ARG 10 HH21 ARG 10 1.207 -4.123 7.379 102 HH22 ARG 10 HH22 ARG 10 -0.371 -4.216 6.656 103 H TYR 11 HN TYR 11 -2.688 -5.987 1.222 104 HA TYR 11 HA TYR 11 -5.463 -5.645 2.068 105 HB2 TYR 11 HB2 TYR 11 -3.597 -3.664 0.745 106 HB3 TYR 11 HB1 TYR 11 -5.167 -3.308 1.454 107 HD1 TYR 11 HD1 TYR 11 -5.163 -4.585 4.015 108 HD2 TYR 11 HD2 TYR 11 -1.939 -2.672 2.007 109 HE1 TYR 11 HE1 TYR 11 -4.086 -4.136 6.179 110 HE2 TYR 11 HE2 TYR 11 -0.860 -2.216 4.164 111 HH TYR 11 HH TYR 11 -1.572 -1.963 6.569 112 H AIB 12 HN AIB 12 -4.759 -7.505 -0.020 113 HB11 AIB 12 HB11 AIB 12 -6.155 -9.199 -1.388 114 HB12 AIB 12 HB12 AIB 12 -4.504 -8.955 -1.956 115 HB13 AIB 12 HB13 AIB 12 -5.844 -8.937 -3.104 116 HB21 AIB 12 HB21 AIB 12 -3.825 -6.784 -2.861 117 HB22 AIB 12 HB22 AIB 12 -4.953 -5.430 -2.867 118 HB23 AIB 12 HB23 AIB 12 -5.215 -6.799 -3.946 119 H GLY 13 HN GLY 13 -7.531 -7.238 -0.141 120 HA2 GLY 13 HA2 GLY 13 -9.696 -6.778 -2.042 121 HA3 GLY 13 HA1 GLY 13 -9.870 -7.299 -0.377 122 H CYS 14 HN CYS 14 -7.787 -4.630 -0.986 123 HA CYS 14 HA CYS 14 -9.912 -2.713 -0.305 124 HB2 CYS 14 HB2 CYS 14 -7.146 -2.712 0.926 125 HB3 CYS 14 HB1 CYS 14 -8.486 -1.650 1.339 126 H GLU 15 HN GLU 15 -9.066 -0.394 -0.678 127 HA GLU 15 HA GLU 15 -7.695 -0.322 -3.232 128 HB2 GLU 15 HB2 GLU 15 -8.723 1.952 -1.520 129 HB3 GLU 15 HB1 GLU 15 -8.112 2.103 -3.159 130 HG2 GLU 15 HG2 GLU 15 -9.972 0.569 -3.872 131 HG3 GLU 15 HG1 GLU 15 -10.625 0.746 -2.245 132 HN1 MVA 16 HM1 MEV 16 -4.740 0.485 -4.589 133 HN2 MVA 16 HM2 MEV 16 -6.440 0.898 -4.376 134 HN3 MVA 16 HM3 MEV 16 -5.905 -0.770 -4.175 135 HA MVA 16 HA MEV 16 -4.104 1.390 -1.202 136 HB MVA 16 HB MEV 16 -3.846 -0.962 -0.854 137 HG11 MVA 16 HG11 MEV 16 -2.806 -2.459 -2.443 138 HG12 MVA 16 HG12 MEV 16 -2.684 -1.157 -3.625 139 HG13 MVA 16 HG13 MEV 16 -4.268 -1.756 -3.133 140 HG21 MVA 16 HG21 MEV 16 -1.326 0.251 -1.980 141 HG22 MVA 16 HG22 MEV 16 -1.402 -1.130 -0.885 142 HG23 MVA 16 HG23 MEV 16 -1.942 0.460 -0.341 143 H ARG 17 HN ARG 17 -3.111 3.069 -1.777 144 HA ARG 17 HA ARG 17 -1.919 3.253 -4.462 145 HB2 ARG 17 HB2 ARG 17 -3.262 5.394 -2.802 146 HB3 ARG 17 HB1 ARG 17 -2.387 5.703 -4.292 147 HG2 ARG 17 HG2 ARG 17 -3.992 4.670 -5.607 148 HG3 ARG 17 HG1 ARG 17 -4.656 3.759 -4.251 149 HD2 ARG 17 HD2 ARG 17 -6.103 5.637 -5.040 150 HD3 ARG 17 HD1 ARG 17 -5.671 5.718 -3.334 151 HE ARG 17 HE ARG 17 -3.788 7.265 -4.409 152 HH11 ARG 17 HH11 ARG 17 -7.239 7.169 -5.008 153 HH12 ARG 17 HH12 ARG 17 -7.355 8.867 -5.332 154 HH21 ARG 17 HH21 ARG 17 -5.473 10.195 -5.234 155 HH22 ARG 17 HH22 ARG 17 -3.938 9.499 -4.822 156 H CYS 18 HN CYS 18 0.208 3.014 -4.151 157 HA CYS 18 HA CYS 18 1.395 4.098 -1.713 158 HB2 CYS 18 HB2 CYS 18 3.317 2.674 -2.223 159 HB3 CYS 18 HB1 CYS 18 1.824 1.746 -2.182 160 H ASP 19 HN ASP 19 2.735 5.773 -1.710 161 HA ASP 19 HA ASP 19 3.777 6.765 -4.276 162 HB2 ASP 19 HB2 ASP 19 2.508 8.314 -2.021 163 HB3 ASP 19 HB1 ASP 19 3.598 9.083 -3.168 164 HA DPR 20 HA DPR 20 7.782 7.035 -2.364 165 HB2 DPR 20 HB1 DPR 20 8.089 4.162 -2.919 166 HB3 DPR 20 HB2 DPR 20 9.054 5.527 -3.484 167 HG2 DPR 20 HG1 DPR 20 7.399 4.205 -5.125 168 HG3 DPR 20 HG2 DPR 20 7.648 5.956 -5.263 169 HD2 DPR 20 HD1 DPR 20 5.361 4.452 -4.050 170 HD3 DPR 20 HD2 DPR 20 5.346 5.925 -5.039 171 HA PRO 21 HA PRO 21 7.947 4.770 1.505 172 HB2 PRO 21 HB2 PRO 21 8.190 6.911 3.120 173 HB3 PRO 21 HB1 PRO 21 9.530 6.331 2.125 174 HG2 PRO 21 HG2 PRO 21 7.646 8.602 1.626 175 HG3 PRO 21 HG1 PRO 21 9.402 8.534 1.392 176 HD2 PRO 21 HD2 PRO 21 7.609 8.240 -0.639 177 HD3 PRO 21 HD1 PRO 21 9.213 7.481 -0.640 178 H ARG 22 HN ARG 22 5.494 6.728 0.321 179 HA ARG 22 HA ARG 22 3.902 6.526 2.780 180 HB2 ARG 22 HB2 ARG 22 3.400 8.171 0.294 181 HB3 ARG 22 HB1 ARG 22 2.424 8.196 1.756 182 HG2 ARG 22 HG2 ARG 22 5.298 9.049 1.519 183 HG3 ARG 22 HG1 ARG 22 3.898 10.110 1.676 184 HD2 ARG 22 HD2 ARG 22 3.444 9.261 3.883 185 HD3 ARG 22 HD1 ARG 22 4.719 8.054 3.722 186 HE ARG 22 HE ARG 22 5.802 10.631 3.354 187 HH11 ARG 22 HH11 ARG 22 5.439 9.289 7.126 188 HH12 ARG 22 HH12 ARG 22 4.464 8.602 5.871 189 HH21 ARG 22 HH21 ARG 22 6.925 10.980 6.637 190 HH22 ARG 22 HH22 ARG 22 7.075 11.560 5.009 191 H TYR 23 HN TYR 23 2.039 5.372 2.840 192 HA TYR 23 HA TYR 23 1.245 3.992 0.368 193 HB2 TYR 23 HB2 TYR 23 1.517 2.687 3.082 194 HB3 TYR 23 HB1 TYR 23 0.973 1.905 1.600 195 HD1 TYR 23 HD1 TYR 23 3.845 3.068 3.501 196 HD2 TYR 23 HD2 TYR 23 2.568 1.463 -0.221 197 HE1 TYR 23 HE1 TYR 23 6.166 2.485 2.964 198 HE2 TYR 23 HE2 TYR 23 4.887 0.873 -0.771 199 HH TYR 23 HH TYR 23 7.398 0.966 1.549 200 H GLU 24 HN GLU 24 -0.758 4.627 -0.046 201 HA GLU 24 HA GLU 24 -2.598 5.185 2.134 202 HB2 GLU 24 HB2 GLU 24 -2.803 5.483 -0.853 203 HB3 GLU 24 HB1 GLU 24 -4.191 5.682 0.201 204 HG2 GLU 24 HG2 GLU 24 -2.930 7.473 1.391 205 HG3 GLU 24 HG1 GLU 24 -1.684 7.337 0.150 206 HN1 MVA 25 HM1 MEV 25 -3.308 4.163 3.721 207 HN2 MVA 25 HM2 MEV 25 -5.014 3.730 3.839 208 HN3 MVA 25 HM3 MEV 25 -4.512 5.068 2.806 209 HA MVA 25 HA MEV 25 -4.978 1.622 0.958 210 HB MVA 25 HB MEV 25 -3.292 0.489 2.223 211 HG11 MVA 25 HG11 MEV 25 -3.137 1.872 4.197 212 HG12 MVA 25 HG12 MEV 25 -3.419 0.193 4.653 213 HG13 MVA 25 HG13 MEV 25 -4.742 1.357 4.715 214 HG21 MVA 25 HG21 MEV 25 -6.051 -0.273 3.160 215 HG22 MVA 25 HG22 MEV 25 -4.630 -1.319 3.190 216 HG23 MVA 25 HG23 MEV 25 -5.285 -0.761 1.649 217 H HIS 26 HN HIS 26 -6.934 2.171 0.625 218 HA HIS 26 HA HIS 26 -8.628 2.997 2.880 219 HB2 HIS 26 HB2 HIS 26 -9.023 3.488 -0.083 220 HB3 HIS 26 HB1 HIS 26 -10.039 4.103 1.212 221 HD1 HIS 26 HD1 HIS 26 -8.752 5.820 2.914 222 HD2 HIS 26 HD2 HIS 26 -6.986 5.157 -0.792 223 HE1 HIS 26 HE1 HIS 26 -7.122 7.711 2.589 224 HE2 HIS 26 HE2 HIS 26 -6.041 7.286 0.349 225 H CYS 27 HN CYS 27 -9.923 1.442 3.590 226 HA CYS 27 HA CYS 27 -10.823 -0.590 1.661 227 HB2 CYS 27 HB2 CYS 27 -8.985 -1.230 3.375 228 HB3 CYS 27 HB1 CYS 27 -10.295 -1.217 4.548 229 HN1 NH2 28 HN1 NH2 28 -12.817 0.362 1.384 230 HN2 NH2 28 HN2 NH2 28 -14.009 0.438 2.631 Start of MODEL 7 1 H1 ASN 1 HT1 ASN 1 11.966 -4.444 1.397 2 H2 ASN 1 HT2 ASN 1 13.546 -3.922 1.104 3 H3 ASN 1 HT3 ASN 1 13.055 -5.453 0.587 4 HA ASN 1 HA ASN 1 12.069 -2.851 -0.416 5 HB2 ASN 1 HB2 ASN 1 13.159 -3.439 -2.501 6 HB3 ASN 1 HB1 ASN 1 14.339 -3.507 -1.198 7 HD21 ASN 1 HD21 ASN 1 15.185 -5.490 -0.573 8 HD22 ASN 1 HD22 ASN 1 14.984 -6.920 -1.528 9 H ASP 2 HN ASP 2 11.301 -6.061 0.247 10 HA ASP 2 HA ASP 2 9.592 -6.557 -2.002 11 HB2 ASP 2 HB2 ASP 2 9.854 -7.927 0.683 12 HB3 ASP 2 HB1 ASP 2 8.754 -8.466 -0.578 13 H B3K 3 HN B3K 3 9.301 -4.919 1.010 14 HB B3K 3 HB B3K 3 6.380 -4.842 0.731 15 HG2 B3K 3 HG1 B3K 3 6.389 -3.933 3.046 16 HG3 B3K 3 HG2 B3K 3 8.146 -3.989 3.058 17 HD2 B3K 3 HD1 B3K 3 8.083 -6.414 2.855 18 HD3 B3K 3 HD2 B3K 3 6.319 -6.368 2.811 19 HE2 B3K 3 HE1 B3K 3 6.267 -5.415 5.045 20 HE3 B3K 3 HE2 B3K 3 8.032 -5.400 5.095 21 HF1 B3K 3 HF1 B3K 3 7.140 -7.308 6.313 22 HF2 B3K 3 HF2 B3K 3 8.065 -7.832 4.908 23 HNZ1 B3K 3 HZ1 B3K 3 6.029 -9.085 5.105 24 HNZ2 B3K 3 HZ2 B3K 3 5.976 -8.134 3.711 25 HA1 B3K 3 HA1 B3K 3 7.390 -2.293 1.637 26 HA2 B3K 3 HA2 B3K 3 8.099 -2.709 0.077 27 H CYS 4 HN CYS 4 7.033 -1.638 -1.409 28 HA CYS 4 HA CYS 4 4.259 -1.018 -1.220 29 HB2 CYS 4 HB2 CYS 4 5.922 0.371 -2.483 30 HB3 CYS 4 HB1 CYS 4 6.035 -0.919 -3.672 31 H LYS 5 HN LYS 5 6.196 -3.386 -2.998 32 HA LYS 5 HA LYS 5 4.269 -4.513 -4.634 33 HB2 LYS 5 HB2 LYS 5 6.488 -5.980 -3.190 34 HB3 LYS 5 HB1 LYS 5 5.639 -6.546 -4.619 35 HG2 LYS 5 HG2 LYS 5 7.352 -4.076 -4.500 36 HG3 LYS 5 HG1 LYS 5 7.869 -5.643 -5.116 37 HD2 LYS 5 HD2 LYS 5 6.101 -5.530 -6.824 38 HD3 LYS 5 HD1 LYS 5 5.637 -3.941 -6.217 39 HE2 LYS 5 HE2 LYS 5 8.323 -4.676 -7.377 40 HE3 LYS 5 HE1 LYS 5 7.060 -3.764 -8.200 41 HZ1 LYS 5 HZ1 LYS 5 8.739 -2.301 -7.294 42 HZ2 LYS 5 HZ2 LYS 5 8.495 -2.915 -5.741 43 HZ3 LYS 5 HZ3 LYS 5 7.267 -2.040 -6.509 44 H B3E 6 HN B3E 6 5.365 -6.151 -1.663 45 HB B3E 6 HB B3E 6 2.537 -6.799 -1.187 46 HG2 B3E 6 HG1 B3E 6 5.008 -8.483 -0.499 47 HG3 B3E 6 HG2 B3E 6 3.949 -8.789 -1.867 48 HD2 B3E 6 HD1 B3E 6 2.104 -9.258 -0.360 49 HD3 B3E 6 HD2 B3E 6 3.130 -8.906 1.027 50 HA1 B3E 6 HA1 B3E 6 4.000 -7.181 1.212 51 HA2 B3E 6 HA2 B3E 6 4.563 -5.658 0.538 52 H LEU 7 HN LEU 7 3.354 -3.904 0.685 53 HA LEU 7 HA LEU 7 1.045 -4.112 2.407 54 HB2 LEU 7 HB2 LEU 7 2.447 -1.682 1.306 55 HB3 LEU 7 HB1 LEU 7 1.188 -1.669 2.527 56 HG LEU 7 HG LEU 7 3.913 -2.934 2.835 57 HD11 LEU 7 HD11 LEU 7 4.325 -1.150 4.440 58 HD12 LEU 7 HD12 LEU 7 2.756 -0.439 4.059 59 HD13 LEU 7 HD13 LEU 7 4.016 -0.507 2.827 60 HD21 LEU 7 HD21 LEU 7 2.264 -4.153 4.109 61 HD22 LEU 7 HD22 LEU 7 1.632 -2.652 4.784 62 HD23 LEU 7 HD23 LEU 7 3.259 -3.189 5.198 63 H LYS 8 HN LYS 8 1.715 -3.022 -0.940 64 HA LYS 8 HA LYS 8 -0.962 -2.208 -1.415 65 HB2 LYS 8 HB2 LYS 8 0.909 -1.573 -2.913 66 HB3 LYS 8 HB1 LYS 8 1.043 -3.251 -3.425 67 HG2 LYS 8 HG2 LYS 8 -1.337 -3.096 -4.206 68 HG3 LYS 8 HG1 LYS 8 -1.243 -1.362 -3.905 69 HD2 LYS 8 HD2 LYS 8 0.496 -2.946 -5.793 70 HD3 LYS 8 HD1 LYS 8 -0.812 -1.851 -6.247 71 HE2 LYS 8 HE2 LYS 8 0.434 -0.003 -5.156 72 HE3 LYS 8 HE1 LYS 8 1.762 -1.122 -4.861 73 HZ1 LYS 8 HZ1 LYS 8 0.702 -0.336 -7.515 74 HZ2 LYS 8 HZ2 LYS 8 1.936 -1.462 -7.258 75 HZ3 LYS 8 HZ3 LYS 8 2.170 0.160 -6.840 76 H B3K 9 HN B3K 9 0.757 -5.129 -2.508 77 HB B3K 9 HB B3K 9 -1.838 -6.527 -2.343 78 HG2 B3K 9 HG1 B3K 9 -0.947 -8.028 -4.124 79 HG3 B3K 9 HG2 B3K 9 0.605 -7.205 -4.075 80 HD2 B3K 9 HD1 B3K 9 -0.521 -5.138 -4.855 81 HD3 B3K 9 HD2 B3K 9 -2.013 -6.065 -5.025 82 HE2 B3K 9 HE1 B3K 9 -0.918 -7.550 -6.626 83 HE3 B3K 9 HE2 B3K 9 0.585 -6.644 -6.445 84 HF1 B3K 9 HF1 B3K 9 -0.543 -5.949 -8.464 85 HF2 B3K 9 HF2 B3K 9 -0.551 -4.632 -7.293 86 HNZ1 B3K 9 HZ1 B3K 9 -2.821 -6.483 -7.753 87 HNZ2 B3K 9 HZ2 B3K 9 -2.697 -4.935 -8.419 88 HA1 B3K 9 HA1 B3K 9 0.263 -8.427 -2.129 89 HA2 B3K 9 HA2 B3K 9 0.688 -7.103 -1.053 90 H ARG 10 HN ARG 10 -0.195 -6.980 0.854 91 HA ARG 10 HA ARG 10 -1.840 -9.140 1.752 92 HB2 ARG 10 HB2 ARG 10 0.004 -8.028 3.073 93 HB3 ARG 10 HB1 ARG 10 -1.065 -6.647 3.268 94 HG2 ARG 10 HG2 ARG 10 -1.171 -7.995 5.239 95 HG3 ARG 10 HG1 ARG 10 -2.705 -8.133 4.378 96 HD2 ARG 10 HD2 ARG 10 -1.951 -10.310 5.192 97 HD3 ARG 10 HD1 ARG 10 -1.992 -10.267 3.431 98 HE ARG 10 HE ARG 10 0.560 -9.719 4.752 99 HH11 ARG 10 HH11 ARG 10 -0.131 -12.973 2.490 100 HH12 ARG 10 HH12 ARG 10 -1.452 -11.947 2.942 101 HH21 ARG 10 HH21 ARG 10 2.001 -12.480 3.175 102 HH22 ARG 10 HH22 ARG 10 2.306 -11.074 4.145 103 H TYR 11 HN TYR 11 -2.314 -5.718 1.083 104 HA TYR 11 HA TYR 11 -5.026 -5.797 2.130 105 HB2 TYR 11 HB2 TYR 11 -3.349 -3.560 0.996 106 HB3 TYR 11 HB1 TYR 11 -5.026 -3.361 1.484 107 HD1 TYR 11 HD1 TYR 11 -5.626 -3.810 3.920 108 HD2 TYR 11 HD2 TYR 11 -1.614 -3.413 2.564 109 HE1 TYR 11 HE1 TYR 11 -4.895 -3.390 6.226 110 HE2 TYR 11 HE2 TYR 11 -0.870 -2.991 4.868 111 HH TYR 11 HH TYR 11 -2.819 -3.590 7.569 112 H AIB 12 HN AIB 12 -3.945 -7.083 -0.462 113 HB11 AIB 12 HB11 AIB 12 -4.899 -8.887 -1.999 114 HB12 AIB 12 HB12 AIB 12 -3.625 -7.942 -2.770 115 HB13 AIB 12 HB13 AIB 12 -5.135 -8.250 -3.625 116 HB21 AIB 12 HB21 AIB 12 -3.898 -5.570 -3.155 117 HB22 AIB 12 HB22 AIB 12 -5.366 -4.733 -2.656 118 HB23 AIB 12 HB23 AIB 12 -5.415 -5.868 -4.003 119 H GLY 13 HN GLY 13 -7.143 -5.256 -2.880 120 HA2 GLY 13 HA2 GLY 13 -9.474 -6.197 -3.165 121 HA3 GLY 13 HA1 GLY 13 -9.264 -6.792 -1.523 122 H CYS 14 HN CYS 14 -7.811 -4.492 -0.622 123 HA CYS 14 HA CYS 14 -10.004 -2.667 -0.126 124 HB2 CYS 14 HB2 CYS 14 -7.115 -2.594 0.790 125 HB3 CYS 14 HB1 CYS 14 -8.415 -1.587 1.414 126 H GLU 15 HN GLU 15 -9.487 -0.249 -0.292 127 HA GLU 15 HA GLU 15 -8.397 0.346 -2.900 128 HB2 GLU 15 HB2 GLU 15 -9.518 2.076 -0.689 129 HB3 GLU 15 HB1 GLU 15 -8.850 2.744 -2.173 130 HG2 GLU 15 HG2 GLU 15 -11.124 0.779 -2.085 131 HG3 GLU 15 HG1 GLU 15 -11.323 2.529 -2.154 132 HN1 MVA 16 HM1 MEV 16 -5.390 0.567 -4.292 133 HN2 MVA 16 HM2 MEV 16 -7.008 1.250 -4.114 134 HN3 MVA 16 HM3 MEV 16 -6.724 -0.456 -3.766 135 HA MVA 16 HA MEV 16 -4.632 1.733 -0.995 136 HB MVA 16 HB MEV 16 -4.487 -0.642 -0.600 137 HG11 MVA 16 HG11 MEV 16 -4.896 -1.519 -2.823 138 HG12 MVA 16 HG12 MEV 16 -3.392 -2.166 -2.164 139 HG13 MVA 16 HG13 MEV 16 -3.347 -0.884 -3.375 140 HG21 MVA 16 HG21 MEV 16 -2.081 -0.847 -0.510 141 HG22 MVA 16 HG22 MEV 16 -2.555 0.810 -0.136 142 HG23 MVA 16 HG23 MEV 16 -1.901 0.418 -1.726 143 H ARG 17 HN ARG 17 -3.795 3.426 -1.753 144 HA ARG 17 HA ARG 17 -2.682 3.475 -4.465 145 HB2 ARG 17 HB2 ARG 17 -3.384 5.760 -2.611 146 HB3 ARG 17 HB1 ARG 17 -2.805 5.919 -4.262 147 HG2 ARG 17 HG2 ARG 17 -4.809 4.935 -5.132 148 HG3 ARG 17 HG1 ARG 17 -5.372 4.537 -3.509 149 HD2 ARG 17 HD2 ARG 17 -6.503 6.522 -4.386 150 HD3 ARG 17 HD1 ARG 17 -5.536 6.904 -2.963 151 HE ARG 17 HE ARG 17 -4.198 7.340 -5.487 152 HH11 ARG 17 HH11 ARG 17 -6.218 8.729 -2.992 153 HH12 ARG 17 HH12 ARG 17 -5.778 10.366 -3.367 154 HH21 ARG 17 HH21 ARG 17 -4.305 10.801 -5.077 155 HH22 ARG 17 HH22 ARG 17 -3.627 9.494 -5.995 156 H CYS 18 HN CYS 18 -0.640 2.839 -4.362 157 HA CYS 18 HA CYS 18 1.015 3.675 -2.093 158 HB2 CYS 18 HB2 CYS 18 0.887 1.271 -2.500 159 HB3 CYS 18 HB1 CYS 18 1.442 1.507 -4.152 160 H ASP 19 HN ASP 19 2.705 4.983 -2.339 161 HA ASP 19 HA ASP 19 3.931 5.329 -4.955 162 HB2 ASP 19 HB2 ASP 19 2.298 7.175 -4.825 163 HB3 ASP 19 HB1 ASP 19 3.004 7.685 -3.295 164 HA DPR 20 HA DPR 20 7.809 5.809 -2.913 165 HB2 DPR 20 HB1 DPR 20 7.838 2.855 -2.805 166 HB3 DPR 20 HB2 DPR 20 9.011 3.970 -3.509 167 HG2 DPR 20 HG1 DPR 20 7.371 2.523 -5.046 168 HG3 DPR 20 HG2 DPR 20 7.825 4.180 -5.481 169 HD2 DPR 20 HD1 DPR 20 5.274 3.154 -4.315 170 HD3 DPR 20 HD2 DPR 20 5.538 4.447 -5.502 171 HA PRO 21 HA PRO 21 7.600 4.613 1.371 172 HB2 PRO 21 HB2 PRO 21 7.689 7.072 2.448 173 HB3 PRO 21 HB1 PRO 21 9.098 6.345 1.663 174 HG2 PRO 21 HG2 PRO 21 7.146 8.339 0.574 175 HG3 PRO 21 HG1 PRO 21 8.914 8.325 0.447 176 HD2 PRO 21 HD2 PRO 21 7.266 7.462 -1.544 177 HD3 PRO 21 HD1 PRO 21 8.898 6.824 -1.289 178 H ARG 22 HN ARG 22 5.114 6.086 -0.366 179 HA ARG 22 HA ARG 22 3.431 6.331 2.033 180 HB2 ARG 22 HB2 ARG 22 3.085 7.472 -0.736 181 HB3 ARG 22 HB1 ARG 22 1.836 7.534 0.499 182 HG2 ARG 22 HG2 ARG 22 4.573 8.774 0.672 183 HG3 ARG 22 HG1 ARG 22 3.050 9.624 0.398 184 HD2 ARG 22 HD2 ARG 22 3.824 8.074 2.871 185 HD3 ARG 22 HD1 ARG 22 3.738 9.825 2.721 186 HE ARG 22 HE ARG 22 1.282 8.345 2.185 187 HH11 ARG 22 HH11 ARG 22 1.794 10.593 5.472 188 HH12 ARG 22 HH12 ARG 22 3.153 10.259 4.450 189 HH21 ARG 22 HH21 ARG 22 -0.283 9.764 4.939 190 HH22 ARG 22 HH22 ARG 22 -0.489 8.782 3.516 191 H TYR 23 HN TYR 23 1.750 5.074 2.369 192 HA TYR 23 HA TYR 23 0.890 3.220 0.255 193 HB2 TYR 23 HB2 TYR 23 1.134 2.369 3.134 194 HB3 TYR 23 HB1 TYR 23 0.967 1.358 1.703 195 HD1 TYR 23 HD1 TYR 23 3.263 3.021 3.932 196 HD2 TYR 23 HD2 TYR 23 2.914 1.097 0.157 197 HE1 TYR 23 HE1 TYR 23 5.702 2.750 3.848 198 HE2 TYR 23 HE2 TYR 23 5.349 0.819 0.065 199 HH TYR 23 HH TYR 23 7.351 1.821 1.004 200 H GLU 24 HN GLU 24 -0.919 4.672 0.027 201 HA GLU 24 HA GLU 24 -2.557 5.226 2.339 202 HB2 GLU 24 HB2 GLU 24 -3.148 5.746 -0.579 203 HB3 GLU 24 HB1 GLU 24 -3.998 6.436 0.792 204 HG2 GLU 24 HG2 GLU 24 -1.189 6.991 -0.111 205 HG3 GLU 24 HG1 GLU 24 -2.551 8.106 -0.036 206 HN1 MVA 25 HM1 MEV 25 -3.171 4.084 3.913 207 HN2 MVA 25 HM2 MEV 25 -4.879 3.756 4.203 208 HN3 MVA 25 HM3 MEV 25 -4.397 5.168 3.262 209 HA MVA 25 HA MEV 25 -5.345 1.955 1.161 210 HB MVA 25 HB MEV 25 -3.396 0.751 1.911 211 HG11 MVA 25 HG11 MEV 25 -3.134 0.028 4.240 212 HG12 MVA 25 HG12 MEV 25 -4.474 1.076 4.705 213 HG13 MVA 25 HG13 MEV 25 -2.988 1.776 4.063 214 HG21 MVA 25 HG21 MEV 25 -5.405 -0.503 1.417 215 HG22 MVA 25 HG22 MEV 25 -5.953 -0.324 3.084 216 HG23 MVA 25 HG23 MEV 25 -4.510 -1.273 2.728 217 H HIS 26 HN HIS 26 -7.378 1.849 1.351 218 HA HIS 26 HA HIS 26 -8.630 2.164 3.992 219 HB2 HIS 26 HB2 HIS 26 -9.639 3.261 1.356 220 HB3 HIS 26 HB1 HIS 26 -10.484 3.363 2.893 221 HD1 HIS 26 HD1 HIS 26 -9.568 5.069 4.643 222 HD2 HIS 26 HD2 HIS 26 -7.584 5.110 0.992 223 HE1 HIS 26 HE1 HIS 26 -8.180 7.163 4.648 224 HE2 HIS 26 HE2 HIS 26 -7.006 7.181 2.421 225 H CYS 27 HN CYS 27 -9.502 0.275 4.504 226 HA CYS 27 HA CYS 27 -10.488 -1.497 2.409 227 HB2 CYS 27 HB2 CYS 27 -10.135 -1.917 5.381 228 HB3 CYS 27 HB1 CYS 27 -10.738 -3.138 4.266 229 HN1 NH2 28 HN1 NH2 28 -12.304 -0.266 1.827 230 HN2 NH2 28 HN2 NH2 28 -13.720 -0.228 2.814 Start of MODEL 8 1 H1 ASN 1 HT1 ASN 1 13.390 -7.191 -0.736 2 H2 ASN 1 HT2 ASN 1 14.298 -6.739 0.618 3 H3 ASN 1 HT3 ASN 1 14.195 -5.708 -0.719 4 HA ASN 1 HA ASN 1 11.942 -6.483 1.033 5 HB2 ASN 1 HB2 ASN 1 13.546 -3.929 0.825 6 HB3 ASN 1 HB1 ASN 1 12.005 -4.045 1.664 7 HD21 ASN 1 HD21 ASN 1 12.861 -3.534 3.643 8 HD22 ASN 1 HD22 ASN 1 13.884 -4.611 4.529 9 H ASP 2 HN ASP 2 10.145 -6.567 -0.172 10 HA ASP 2 HA ASP 2 9.860 -4.599 -2.344 11 HB2 ASP 2 HB2 ASP 2 9.214 -7.522 -2.303 12 HB3 ASP 2 HB1 ASP 2 8.300 -6.439 -3.345 13 H B3K 3 HN B3K 3 8.969 -4.218 0.356 14 HB B3K 3 HB B3K 3 6.071 -4.501 0.046 15 HG2 B3K 3 HG1 B3K 3 5.989 -3.832 2.482 16 HG3 B3K 3 HG2 B3K 3 7.746 -3.818 2.491 17 HD2 B3K 3 HD1 B3K 3 7.827 -6.174 2.052 18 HD3 B3K 3 HD2 B3K 3 6.077 -6.232 1.829 19 HE2 B3K 3 HE1 B3K 3 5.770 -5.554 4.169 20 HE3 B3K 3 HE2 B3K 3 7.520 -5.542 4.384 21 HF1 B3K 3 HF1 B3K 3 5.880 -7.950 3.610 22 HF2 B3K 3 HF2 B3K 3 6.480 -7.607 5.232 23 HNZ1 B3K 3 HZ1 B3K 3 8.738 -7.717 4.377 24 HNZ2 B3K 3 HZ2 B3K 3 8.158 -8.065 2.828 25 HA1 B3K 3 HA1 B3K 3 6.679 -1.977 1.301 26 HA2 B3K 3 HA2 B3K 3 7.454 -2.069 -0.282 27 H CYS 4 HN CYS 4 6.270 -1.310 -1.867 28 HA CYS 4 HA CYS 4 3.455 -0.927 -1.623 29 HB2 CYS 4 HB2 CYS 4 4.758 0.597 -3.016 30 HB3 CYS 4 HB1 CYS 4 5.258 -0.734 -4.050 31 H LYS 5 HN LYS 5 5.450 -3.050 -3.685 32 HA LYS 5 HA LYS 5 3.407 -4.375 -4.991 33 HB2 LYS 5 HB2 LYS 5 6.077 -5.500 -4.131 34 HB3 LYS 5 HB1 LYS 5 5.014 -6.222 -5.330 35 HG2 LYS 5 HG2 LYS 5 5.219 -4.102 -6.648 36 HG3 LYS 5 HG1 LYS 5 6.464 -3.598 -5.506 37 HD2 LYS 5 HD2 LYS 5 7.806 -5.543 -6.077 38 HD3 LYS 5 HD1 LYS 5 6.543 -6.113 -7.170 39 HE2 LYS 5 HE2 LYS 5 8.134 -3.566 -7.442 40 HE3 LYS 5 HE1 LYS 5 8.317 -5.021 -8.419 41 HZ1 LYS 5 HZ1 LYS 5 5.867 -3.346 -8.296 42 HZ2 LYS 5 HZ2 LYS 5 6.092 -4.709 -9.269 43 HZ3 LYS 5 HZ3 LYS 5 7.006 -3.314 -9.542 44 H B3E 6 HN B3E 6 5.182 -5.681 -2.175 45 HB B3E 6 HB B3E 6 2.678 -7.081 -1.507 46 HG2 B3E 6 HG1 B3E 6 4.182 -8.768 -0.362 47 HG3 B3E 6 HG2 B3E 6 5.588 -7.855 -0.893 48 HD2 B3E 6 HD1 B3E 6 5.004 -8.303 -3.220 49 HD3 B3E 6 HD2 B3E 6 3.590 -9.213 -2.688 50 HA1 B3E 6 HA1 B3E 6 4.179 -6.881 0.863 51 HA2 B3E 6 HA2 B3E 6 4.358 -5.308 0.097 52 H LEU 7 HN LEU 7 2.844 -3.873 0.358 53 HA LEU 7 HA LEU 7 0.556 -4.536 1.952 54 HB2 LEU 7 HB2 LEU 7 1.285 -1.939 0.603 55 HB3 LEU 7 HB1 LEU 7 0.047 -2.147 1.825 56 HG LEU 7 HG LEU 7 3.017 -2.512 2.223 57 HD11 LEU 7 HD11 LEU 7 2.338 -0.186 2.019 58 HD12 LEU 7 HD12 LEU 7 2.824 -0.568 3.671 59 HD13 LEU 7 HD13 LEU 7 1.112 -0.427 3.265 60 HD21 LEU 7 HD21 LEU 7 2.431 -2.765 4.611 61 HD22 LEU 7 HD22 LEU 7 1.834 -4.088 3.612 62 HD23 LEU 7 HD23 LEU 7 0.728 -2.828 4.158 63 H LYS 8 HN LYS 8 1.061 -3.420 -1.394 64 HA LYS 8 HA LYS 8 -1.576 -3.202 -2.205 65 HB2 LYS 8 HB2 LYS 8 0.446 -2.555 -3.529 66 HB3 LYS 8 HB1 LYS 8 0.700 -4.254 -3.887 67 HG2 LYS 8 HG2 LYS 8 -1.438 -4.339 -5.046 68 HG3 LYS 8 HG1 LYS 8 -1.705 -2.631 -4.679 69 HD2 LYS 8 HD2 LYS 8 0.384 -2.092 -5.901 70 HD3 LYS 8 HD1 LYS 8 0.527 -3.792 -6.346 71 HE2 LYS 8 HE2 LYS 8 -1.619 -3.662 -7.512 72 HE3 LYS 8 HE1 LYS 8 -1.755 -1.962 -7.070 73 HZ1 LYS 8 HZ1 LYS 8 -0.927 -2.170 -9.307 74 HZ2 LYS 8 HZ2 LYS 8 0.343 -3.161 -8.792 75 HZ3 LYS 8 HZ3 LYS 8 0.292 -1.538 -8.318 76 H B3K 9 HN B3K 9 0.557 -6.030 -2.453 77 HB B3K 9 HB B3K 9 -1.885 -7.678 -2.375 78 HG2 B3K 9 HG1 B3K 9 -0.580 -9.361 -3.752 79 HG3 B3K 9 HG2 B3K 9 0.783 -8.255 -3.803 80 HD2 B3K 9 HD1 B3K 9 -0.433 -8.221 -5.895 81 HD3 B3K 9 HD2 B3K 9 -0.553 -6.658 -5.083 82 HE2 B3K 9 HE1 B3K 9 -2.774 -7.204 -4.287 83 HE3 B3K 9 HE2 B3K 9 -2.656 -8.816 -4.993 84 HF1 B3K 9 HF1 B3K 9 -2.553 -7.878 -7.217 85 HF2 B3K 9 HF2 B3K 9 -2.538 -6.243 -6.558 86 HNZ1 B3K 9 HZ1 B3K 9 -4.747 -6.554 -5.721 87 HNZ2 B3K 9 HZ2 B3K 9 -4.768 -8.171 -6.215 88 HA1 B3K 9 HA1 B3K 9 0.256 -9.337 -1.667 89 HA2 B3K 9 HA2 B3K 9 0.669 -7.805 -0.907 90 H ARG 10 HN ARG 10 -0.439 -7.083 0.806 91 HA ARG 10 HA ARG 10 -1.963 -9.079 2.229 92 HB2 ARG 10 HB2 ARG 10 -1.174 -6.281 3.051 93 HB3 ARG 10 HB1 ARG 10 -1.864 -7.504 4.106 94 HG2 ARG 10 HG2 ARG 10 0.821 -7.599 2.751 95 HG3 ARG 10 HG1 ARG 10 0.499 -7.386 4.472 96 HD2 ARG 10 HD2 ARG 10 -0.472 -9.614 4.582 97 HD3 ARG 10 HD1 ARG 10 -0.212 -9.825 2.852 98 HE ARG 10 HE ARG 10 2.215 -9.203 4.197 99 HH11 ARG 10 HH11 ARG 10 1.142 -13.058 3.794 100 HH12 ARG 10 HH12 ARG 10 -0.047 -11.808 3.605 101 HH21 ARG 10 HH21 ARG 10 3.325 -12.501 4.285 102 HH22 ARG 10 HH22 ARG 10 3.781 -10.835 4.461 103 H TYR 11 HN TYR 11 -2.555 -5.861 0.897 104 HA TYR 11 HA TYR 11 -5.261 -5.830 1.929 105 HB2 TYR 11 HB2 TYR 11 -3.697 -3.849 0.275 106 HB3 TYR 11 HB1 TYR 11 -5.331 -3.574 0.852 107 HD1 TYR 11 HD1 TYR 11 -5.429 -4.292 3.567 108 HD2 TYR 11 HD2 TYR 11 -2.135 -2.636 1.443 109 HE1 TYR 11 HE1 TYR 11 -4.529 -3.391 5.670 110 HE2 TYR 11 HE2 TYR 11 -1.230 -1.734 3.541 111 HH TYR 11 HH TYR 11 -2.301 -2.708 6.573 112 H AIB 12 HN AIB 12 -4.995 -7.932 0.294 113 HB11 AIB 12 HB11 AIB 12 -6.628 -9.747 -0.574 114 HB12 AIB 12 HB12 AIB 12 -4.986 -9.825 -1.214 115 HB13 AIB 12 HB13 AIB 12 -6.365 -9.945 -2.307 116 HB21 AIB 12 HB21 AIB 12 -4.144 -8.041 -2.644 117 HB22 AIB 12 HB22 AIB 12 -5.115 -6.601 -2.948 118 HB23 AIB 12 HB23 AIB 12 -5.580 -8.144 -3.664 119 H GLY 13 HN GLY 13 -7.709 -7.257 0.169 120 HA2 GLY 13 HA2 GLY 13 -9.794 -6.785 -1.868 121 HA3 GLY 13 HA1 GLY 13 -10.125 -7.394 -0.256 122 H CYS 14 HN CYS 14 -7.853 -4.801 -0.902 123 HA CYS 14 HA CYS 14 -9.789 -2.808 0.027 124 HB2 CYS 14 HB2 CYS 14 -8.724 -3.647 2.058 125 HB3 CYS 14 HB1 CYS 14 -7.137 -3.396 1.353 126 H GLU 15 HN GLU 15 -9.188 -0.624 -0.518 127 HA GLU 15 HA GLU 15 -7.657 -0.481 -2.943 128 HB2 GLU 15 HB2 GLU 15 -8.944 1.667 -1.248 129 HB3 GLU 15 HB1 GLU 15 -8.140 1.979 -2.780 130 HG2 GLU 15 HG2 GLU 15 -10.522 0.183 -2.415 131 HG3 GLU 15 HG1 GLU 15 -10.582 1.852 -2.976 132 HN1 MVA 16 HM1 MEV 16 -6.356 0.631 -4.091 133 HN2 MVA 16 HM2 MEV 16 -5.805 -1.009 -3.745 134 HN3 MVA 16 HM3 MEV 16 -4.643 0.237 -4.198 135 HA MVA 16 HA MEV 16 -4.153 1.543 -1.004 136 HB MVA 16 HB MEV 16 -4.043 -0.637 -0.058 137 HG11 MVA 16 HG11 MEV 16 -3.009 -2.538 -1.183 138 HG12 MVA 16 HG12 MEV 16 -2.854 -1.585 -2.657 139 HG13 MVA 16 HG13 MEV 16 -4.454 -1.989 -2.032 140 HG21 MVA 16 HG21 MEV 16 -2.055 0.739 0.180 141 HG22 MVA 16 HG22 MEV 16 -1.402 0.084 -1.323 142 HG23 MVA 16 HG23 MEV 16 -1.619 -0.967 0.077 143 H ARG 17 HN ARG 17 -3.144 3.036 -2.003 144 HA ARG 17 HA ARG 17 -1.586 2.389 -4.415 145 HB2 ARG 17 HB2 ARG 17 -2.683 5.045 -3.470 146 HB3 ARG 17 HB1 ARG 17 -1.651 4.837 -4.876 147 HG2 ARG 17 HG2 ARG 17 -3.366 3.394 -5.893 148 HG3 ARG 17 HG1 ARG 17 -4.407 3.690 -4.498 149 HD2 ARG 17 HD2 ARG 17 -4.409 6.079 -4.998 150 HD3 ARG 17 HD1 ARG 17 -3.341 5.802 -6.373 151 HE ARG 17 HE ARG 17 -5.899 4.397 -6.380 152 HH11 ARG 17 HH11 ARG 17 -3.991 7.096 -7.527 153 HH12 ARG 17 HH12 ARG 17 -5.033 7.430 -8.870 154 HH21 ARG 17 HH21 ARG 17 -6.902 6.129 -9.230 155 HH22 ARG 17 HH22 ARG 17 -7.279 4.828 -8.144 156 H CYS 18 HN CYS 18 0.479 3.643 -4.598 157 HA CYS 18 HA CYS 18 1.658 4.115 -1.957 158 HB2 CYS 18 HB2 CYS 18 3.621 2.746 -2.583 159 HB3 CYS 18 HB1 CYS 18 2.134 1.805 -2.493 160 H ASP 19 HN ASP 19 3.052 5.746 -1.868 161 HA ASP 19 HA ASP 19 4.217 6.793 -4.356 162 HB2 ASP 19 HB2 ASP 19 2.379 8.279 -3.562 163 HB3 ASP 19 HB1 ASP 19 3.215 8.452 -2.023 164 HA DPR 20 HA DPR 20 8.159 6.766 -2.262 165 HB2 DPR 20 HB1 DPR 20 8.213 3.876 -2.864 166 HB3 DPR 20 HB2 DPR 20 9.369 5.139 -3.294 167 HG2 DPR 20 HG1 DPR 20 7.731 4.070 -5.117 168 HG3 DPR 20 HG2 DPR 20 8.167 5.786 -5.157 169 HD2 DPR 20 HD1 DPR 20 5.637 4.491 -4.238 170 HD3 DPR 20 HD2 DPR 20 5.875 6.018 -5.109 171 HA PRO 21 HA PRO 21 7.784 4.475 1.573 172 HB2 PRO 21 HB2 PRO 21 8.269 6.506 3.239 173 HB3 PRO 21 HB1 PRO 21 9.551 5.830 2.225 174 HG2 PRO 21 HG2 PRO 21 7.924 8.310 1.817 175 HG3 PRO 21 HG1 PRO 21 9.663 8.063 1.584 176 HD2 PRO 21 HD2 PRO 21 7.810 8.017 -0.448 177 HD3 PRO 21 HD1 PRO 21 9.376 7.189 -0.509 178 H ARG 22 HN ARG 22 5.636 6.661 0.248 179 HA ARG 22 HA ARG 22 3.926 6.737 2.636 180 HB2 ARG 22 HB2 ARG 22 3.561 8.177 0.004 181 HB3 ARG 22 HB1 ARG 22 2.611 8.418 1.463 182 HG2 ARG 22 HG2 ARG 22 5.520 9.073 1.075 183 HG3 ARG 22 HG1 ARG 22 4.180 10.212 1.212 184 HD2 ARG 22 HD2 ARG 22 3.779 9.514 3.497 185 HD3 ARG 22 HD1 ARG 22 5.035 8.283 3.365 186 HE ARG 22 HE ARG 22 5.968 10.946 2.821 187 HH11 ARG 22 HH11 ARG 22 6.479 9.268 6.440 188 HH12 ARG 22 HH12 ARG 22 5.341 8.580 5.326 189 HH21 ARG 22 HH21 ARG 22 7.694 11.137 5.841 190 HH22 ARG 22 HH22 ARG 22 7.471 11.857 4.277 191 H TYR 23 HN TYR 23 1.877 5.871 2.641 192 HA TYR 23 HA TYR 23 1.100 4.293 0.298 193 HB2 TYR 23 HB2 TYR 23 1.121 3.234 3.128 194 HB3 TYR 23 HB1 TYR 23 0.578 2.368 1.695 195 HD1 TYR 23 HD1 TYR 23 3.384 3.220 3.759 196 HD2 TYR 23 HD2 TYR 23 2.271 1.833 -0.102 197 HE1 TYR 23 HE1 TYR 23 5.661 2.365 3.417 198 HE2 TYR 23 HE2 TYR 23 4.543 0.972 -0.451 199 HH TYR 23 HH TYR 23 6.784 0.631 2.056 200 H GLU 24 HN GLU 24 -0.939 4.570 -0.214 201 HA GLU 24 HA GLU 24 -2.780 5.673 1.783 202 HB2 GLU 24 HB2 GLU 24 -2.684 5.791 -1.211 203 HB3 GLU 24 HB1 GLU 24 -4.218 5.993 -0.380 204 HG2 GLU 24 HG2 GLU 24 -1.755 7.670 0.029 205 HG3 GLU 24 HG1 GLU 24 -3.192 8.134 -0.884 206 HN1 MVA 25 HM1 MEV 25 -3.496 4.807 3.465 207 HN2 MVA 25 HM2 MEV 25 -5.201 4.386 3.626 208 HN3 MVA 25 HM3 MEV 25 -4.701 5.624 2.472 209 HA MVA 25 HA MEV 25 -5.166 2.002 0.976 210 HB MVA 25 HB MEV 25 -3.334 1.087 2.235 211 HG11 MVA 25 HG11 MEV 25 -3.366 0.932 4.685 212 HG12 MVA 25 HG12 MEV 25 -4.766 2.005 4.721 213 HG13 MVA 25 HG13 MEV 25 -3.218 2.596 4.117 214 HG21 MVA 25 HG21 MEV 25 -5.245 -0.339 1.814 215 HG22 MVA 25 HG22 MEV 25 -5.993 0.187 3.322 216 HG23 MVA 25 HG23 MEV 25 -4.497 -0.746 3.358 217 H HIS 26 HN HIS 26 -7.212 2.102 0.799 218 HA HIS 26 HA HIS 26 -8.831 2.983 3.098 219 HB2 HIS 26 HB2 HIS 26 -9.354 3.564 0.173 220 HB3 HIS 26 HB1 HIS 26 -10.365 4.067 1.518 221 HD1 HIS 26 HD1 HIS 26 -9.594 6.104 2.889 222 HD2 HIS 26 HD2 HIS 26 -6.984 5.063 -0.170 223 HE1 HIS 26 HE1 HIS 26 -7.979 8.018 2.700 224 HE2 HIS 26 HE2 HIS 26 -6.303 7.294 0.961 225 H CYS 27 HN CYS 27 -9.955 1.313 3.810 226 HA CYS 27 HA CYS 27 -10.713 -0.800 1.930 227 HB2 CYS 27 HB2 CYS 27 -10.739 -0.830 4.954 228 HB3 CYS 27 HB1 CYS 27 -11.004 -2.207 3.893 229 HN1 NH2 28 HN1 NH2 28 -12.355 0.807 1.186 230 HN2 NH2 28 HN2 NH2 28 -13.883 0.814 1.991 Start of MODEL 9 1 H1 ASN 1 HT1 ASN 1 13.890 -3.447 2.942 2 H2 ASN 1 HT2 ASN 1 13.006 -2.342 2.017 3 H3 ASN 1 HT3 ASN 1 14.133 -3.353 1.271 4 HA ASN 1 HA ASN 1 12.836 -5.279 1.771 5 HB2 ASN 1 HB2 ASN 1 10.962 -3.291 3.074 6 HB3 ASN 1 HB1 ASN 1 10.556 -4.973 2.753 7 HD21 ASN 1 HD21 ASN 1 10.734 -3.517 5.279 8 HD22 ASN 1 HD22 ASN 1 11.875 -4.392 6.241 9 H ASP 2 HN ASP 2 11.016 -5.947 0.427 10 HA ASP 2 HA ASP 2 10.667 -4.082 -1.813 11 HB2 ASP 2 HB2 ASP 2 10.069 -6.115 -3.123 12 HB3 ASP 2 HB1 ASP 2 11.693 -6.172 -2.453 13 H B3K 3 HN B3K 3 9.093 -3.789 0.545 14 HB B3K 3 HB B3K 3 6.444 -4.675 -0.384 15 HG2 B3K 3 HG1 B3K 3 5.661 -4.207 1.895 16 HG3 B3K 3 HG2 B3K 3 7.226 -3.538 2.327 17 HD2 B3K 3 HD1 B3K 3 8.252 -5.737 2.045 18 HD3 B3K 3 HD2 B3K 3 6.680 -6.409 1.607 19 HE2 B3K 3 HE1 B3K 3 5.795 -5.864 3.794 20 HE3 B3K 3 HE2 B3K 3 7.311 -5.081 4.239 21 HF1 B3K 3 HF1 B3K 3 7.155 -7.314 5.206 22 HF2 B3K 3 HF2 B3K 3 8.484 -7.207 4.054 23 HNZ1 B3K 3 HZ1 B3K 3 7.205 -9.254 3.801 24 HNZ2 B3K 3 HZ2 B3K 3 7.129 -8.302 2.408 25 HA1 B3K 3 HA1 B3K 3 6.352 -2.058 0.871 26 HA2 B3K 3 HA2 B3K 3 7.416 -2.042 -0.533 27 H CYS 4 HN CYS 4 6.560 -1.879 -2.479 28 HA CYS 4 HA CYS 4 3.733 -1.456 -2.674 29 HB2 CYS 4 HB2 CYS 4 5.878 -1.403 -4.809 30 HB3 CYS 4 HB1 CYS 4 4.209 -0.895 -5.033 31 H LYS 5 HN LYS 5 6.017 -3.948 -3.655 32 HA LYS 5 HA LYS 5 4.300 -5.464 -5.275 33 HB2 LYS 5 HB2 LYS 5 6.523 -6.403 -3.451 34 HB3 LYS 5 HB1 LYS 5 5.763 -7.378 -4.701 35 HG2 LYS 5 HG2 LYS 5 6.578 -5.885 -6.415 36 HG3 LYS 5 HG1 LYS 5 7.260 -4.814 -5.191 37 HD2 LYS 5 HD2 LYS 5 9.012 -6.187 -6.124 38 HD3 LYS 5 HD1 LYS 5 8.729 -6.651 -4.449 39 HE2 LYS 5 HE2 LYS 5 9.029 -8.609 -5.870 40 HE3 LYS 5 HE1 LYS 5 7.409 -8.559 -5.183 41 HZ1 LYS 5 HZ1 LYS 5 7.463 -9.169 -7.557 42 HZ2 LYS 5 HZ2 LYS 5 8.082 -7.638 -7.921 43 HZ3 LYS 5 HZ3 LYS 5 6.536 -7.788 -7.255 44 H B3E 6 HN B3E 6 5.240 -6.424 -1.982 45 HB B3E 6 HB B3E 6 2.411 -6.796 -1.328 46 HG2 B3E 6 HG1 B3E 6 2.954 -8.992 -0.246 47 HG3 B3E 6 HG2 B3E 6 4.570 -8.898 -0.917 48 HD2 B3E 6 HD1 B3E 6 3.646 -8.967 -3.171 49 HD3 B3E 6 HD2 B3E 6 2.019 -9.060 -2.496 50 HA1 B3E 6 HA1 B3E 6 4.223 -7.364 0.854 51 HA2 B3E 6 HA2 B3E 6 4.600 -5.802 0.129 52 H LEU 7 HN LEU 7 3.516 -4.124 0.828 53 HA LEU 7 HA LEU 7 1.354 -4.516 2.686 54 HB2 LEU 7 HB2 LEU 7 2.572 -1.970 1.615 55 HB3 LEU 7 HB1 LEU 7 1.406 -2.063 2.919 56 HG LEU 7 HG LEU 7 4.221 -3.146 2.962 57 HD11 LEU 7 HD11 LEU 7 4.113 -0.733 3.161 58 HD12 LEU 7 HD12 LEU 7 4.569 -1.464 4.700 59 HD13 LEU 7 HD13 LEU 7 2.924 -0.875 4.456 60 HD21 LEU 7 HD21 LEU 7 3.739 -3.628 5.349 61 HD22 LEU 7 HD22 LEU 7 2.819 -4.629 4.229 62 HD23 LEU 7 HD23 LEU 7 2.040 -3.270 5.041 63 H LYS 8 HN LYS 8 1.750 -2.974 -0.502 64 HA LYS 8 HA LYS 8 -0.910 -2.192 -0.825 65 HB2 LYS 8 HB2 LYS 8 0.990 -1.510 -2.313 66 HB3 LYS 8 HB1 LYS 8 0.932 -3.114 -3.036 67 HG2 LYS 8 HG2 LYS 8 -1.388 -2.695 -3.730 68 HG3 LYS 8 HG1 LYS 8 -1.282 -1.073 -3.051 69 HD2 LYS 8 HD2 LYS 8 -0.928 -0.920 -5.412 70 HD3 LYS 8 HD1 LYS 8 0.612 -0.619 -4.606 71 HE2 LYS 8 HE2 LYS 8 1.318 -2.896 -5.059 72 HE3 LYS 8 HE1 LYS 8 -0.245 -3.255 -5.792 73 HZ1 LYS 8 HZ1 LYS 8 1.664 -1.224 -6.806 74 HZ2 LYS 8 HZ2 LYS 8 0.217 -1.699 -7.535 75 HZ3 LYS 8 HZ3 LYS 8 1.503 -2.789 -7.424 76 H B3K 9 HN B3K 9 0.669 -5.073 -2.249 77 HB B3K 9 HB B3K 9 -1.979 -6.347 -2.090 78 HG2 B3K 9 HG1 B3K 9 -1.168 -7.853 -3.920 79 HG3 B3K 9 HG2 B3K 9 0.397 -7.053 -3.900 80 HD2 B3K 9 HD1 B3K 9 -0.597 -4.996 -4.680 81 HD3 B3K 9 HD2 B3K 9 -2.206 -5.711 -4.600 82 HE2 B3K 9 HE1 B3K 9 0.016 -6.751 -6.348 83 HE3 B3K 9 HE2 B3K 9 -1.235 -5.635 -6.895 84 HF1 B3K 9 HF1 B3K 9 -2.946 -7.304 -6.252 85 HF2 B3K 9 HF2 B3K 9 -1.652 -8.427 -5.841 86 HNZ1 B3K 9 HZ1 B3K 9 -0.913 -8.390 -8.122 87 HNZ2 B3K 9 HZ2 B3K 9 -2.097 -7.258 -8.531 88 HA1 B3K 9 HA1 B3K 9 -0.017 -8.391 -1.975 89 HA2 B3K 9 HA2 B3K 9 0.502 -7.150 -0.838 90 H ARG 10 HN ARG 10 -0.450 -6.983 1.057 91 HA ARG 10 HA ARG 10 -2.317 -8.992 1.868 92 HB2 ARG 10 HB2 ARG 10 -1.407 -6.530 3.371 93 HB3 ARG 10 HB1 ARG 10 -2.203 -7.936 4.060 94 HG2 ARG 10 HG2 ARG 10 -0.251 -9.311 3.398 95 HG3 ARG 10 HG1 ARG 10 0.548 -7.837 2.843 96 HD2 ARG 10 HD2 ARG 10 -0.366 -8.435 5.654 97 HD3 ARG 10 HD1 ARG 10 1.298 -8.423 5.077 98 HE ARG 10 HE ARG 10 0.496 -5.928 4.500 99 HH11 ARG 10 HH11 ARG 10 0.275 -6.486 8.476 100 HH12 ARG 10 HH12 ARG 10 0.240 -7.851 7.407 101 HH21 ARG 10 HH21 ARG 10 0.441 -4.366 7.635 102 HH22 ARG 10 HH22 ARG 10 0.542 -4.107 5.924 103 H TYR 11 HN TYR 11 -2.472 -5.552 1.153 104 HA TYR 11 HA TYR 11 -5.267 -5.433 1.949 105 HB2 TYR 11 HB2 TYR 11 -3.335 -3.305 1.022 106 HB3 TYR 11 HB1 TYR 11 -5.016 -2.995 1.430 107 HD1 TYR 11 HD1 TYR 11 -5.750 -3.823 3.815 108 HD2 TYR 11 HD2 TYR 11 -1.726 -3.045 2.671 109 HE1 TYR 11 HE1 TYR 11 -5.138 -3.534 6.176 110 HE2 TYR 11 HE2 TYR 11 -1.105 -2.752 5.031 111 HH TYR 11 HH TYR 11 -3.044 -3.733 7.576 112 H AIB 12 HN AIB 12 -4.377 -6.963 -0.396 113 HB11 AIB 12 HB11 AIB 12 -3.902 -7.971 -2.622 114 HB12 AIB 12 HB12 AIB 12 -5.304 -7.988 -3.693 115 HB13 AIB 12 HB13 AIB 12 -5.454 -8.570 -2.034 116 HB21 AIB 12 HB21 AIB 12 -4.958 -5.661 -4.166 117 HB22 AIB 12 HB22 AIB 12 -3.580 -5.587 -3.069 118 HB23 AIB 12 HB23 AIB 12 -4.923 -4.459 -2.877 119 H GLY 13 HN GLY 13 -7.094 -7.018 -0.467 120 HA2 GLY 13 HA2 GLY 13 -9.390 -6.747 -2.201 121 HA3 GLY 13 HA1 GLY 13 -9.407 -7.233 -0.515 122 H CYS 14 HN CYS 14 -7.590 -4.493 -0.727 123 HA CYS 14 HA CYS 14 -9.900 -2.772 -0.097 124 HB2 CYS 14 HB2 CYS 14 -7.064 -2.429 0.897 125 HB3 CYS 14 HB1 CYS 14 -8.507 -1.608 1.480 126 H GLU 15 HN GLU 15 -9.240 -0.356 -0.420 127 HA GLU 15 HA GLU 15 -8.048 -0.095 -3.064 128 HB2 GLU 15 HB2 GLU 15 -9.336 1.973 -1.267 129 HB3 GLU 15 HB1 GLU 15 -8.760 2.273 -2.900 130 HG2 GLU 15 HG2 GLU 15 -10.372 0.587 -3.728 131 HG3 GLU 15 HG1 GLU 15 -11.001 0.440 -2.087 132 HN1 MVA 16 HM1 MEV 16 -6.323 -0.938 -3.643 133 HN2 MVA 16 HM2 MEV 16 -4.943 0.022 -4.177 134 HN3 MVA 16 HM3 MEV 16 -6.570 0.698 -4.255 135 HA MVA 16 HA MEV 16 -4.477 1.664 -1.054 136 HB MVA 16 HB MEV 16 -4.507 -0.551 -0.151 137 HG11 MVA 16 HG11 MEV 16 -3.262 -1.461 -2.737 138 HG12 MVA 16 HG12 MEV 16 -4.865 -1.874 -2.134 139 HG13 MVA 16 HG13 MEV 16 -3.432 -2.448 -1.287 140 HG21 MVA 16 HG21 MEV 16 -2.138 -0.922 0.159 141 HG22 MVA 16 HG22 MEV 16 -2.477 0.809 0.143 142 HG23 MVA 16 HG23 MEV 16 -1.773 0.034 -1.275 143 H ARG 17 HN ARG 17 -3.087 2.979 -1.792 144 HA ARG 17 HA ARG 17 -1.789 2.441 -4.378 145 HB2 ARG 17 HB2 ARG 17 -2.409 5.092 -3.066 146 HB3 ARG 17 HB1 ARG 17 -1.571 4.888 -4.593 147 HG2 ARG 17 HG2 ARG 17 -4.406 4.036 -4.042 148 HG3 ARG 17 HG1 ARG 17 -3.924 5.509 -4.883 149 HD2 ARG 17 HD2 ARG 17 -3.325 2.685 -5.760 150 HD3 ARG 17 HD1 ARG 17 -4.543 3.747 -6.463 151 HE ARG 17 HE ARG 17 -2.270 5.184 -6.727 152 HH11 ARG 17 HH11 ARG 17 -3.102 1.887 -7.557 153 HH12 ARG 17 HH12 ARG 17 -2.033 1.830 -8.925 154 HH21 ARG 17 HH21 ARG 17 -0.767 3.652 -9.478 155 HH22 ARG 17 HH22 ARG 17 -0.865 5.105 -8.536 156 H CYS 18 HN CYS 18 0.301 2.025 -4.252 157 HA CYS 18 HA CYS 18 1.769 2.770 -1.835 158 HB2 CYS 18 HB2 CYS 18 1.887 0.425 -2.729 159 HB3 CYS 18 HB1 CYS 18 2.685 1.068 -4.161 160 H ASP 19 HN ASP 19 2.168 4.956 -2.126 161 HA ASP 19 HA ASP 19 3.607 5.689 -4.585 162 HB2 ASP 19 HB2 ASP 19 1.363 6.791 -4.147 163 HB3 ASP 19 HB1 ASP 19 2.119 7.588 -2.771 164 HA DPR 20 HA DPR 20 7.131 7.214 -2.329 165 HB2 DPR 20 HB1 DPR 20 8.208 4.507 -2.772 166 HB3 DPR 20 HB2 DPR 20 8.876 6.075 -3.233 167 HG2 DPR 20 HG1 DPR 20 7.815 4.418 -5.048 168 HG3 DPR 20 HG2 DPR 20 7.642 6.177 -5.178 169 HD2 DPR 20 HD1 DPR 20 5.653 4.137 -4.276 170 HD3 DPR 20 HD2 DPR 20 5.410 5.609 -5.238 171 HA PRO 21 HA PRO 21 7.489 4.911 1.518 172 HB2 PRO 21 HB2 PRO 21 7.674 7.024 3.141 173 HB3 PRO 21 HB1 PRO 21 9.009 6.573 2.072 174 HG2 PRO 21 HG2 PRO 21 6.944 8.712 1.721 175 HG3 PRO 21 HG1 PRO 21 8.686 8.781 1.409 176 HD2 PRO 21 HD2 PRO 21 6.780 8.368 -0.532 177 HD3 PRO 21 HD1 PRO 21 8.466 7.835 -0.660 178 H ARG 22 HN ARG 22 4.913 6.532 0.244 179 HA ARG 22 HA ARG 22 3.359 6.383 2.730 180 HB2 ARG 22 HB2 ARG 22 2.901 8.054 0.261 181 HB3 ARG 22 HB1 ARG 22 1.784 7.959 1.618 182 HG2 ARG 22 HG2 ARG 22 4.635 8.911 1.791 183 HG3 ARG 22 HG1 ARG 22 3.218 9.956 1.696 184 HD2 ARG 22 HD2 ARG 22 2.407 9.176 3.799 185 HD3 ARG 22 HD1 ARG 22 3.620 7.899 3.860 186 HE ARG 22 HE ARG 22 4.907 10.395 3.691 187 HH11 ARG 22 HH11 ARG 22 3.744 9.187 7.346 188 HH12 ARG 22 HH12 ARG 22 2.956 8.550 5.938 189 HH21 ARG 22 HH21 ARG 22 5.442 10.741 7.116 190 HH22 ARG 22 HH22 ARG 22 5.937 11.255 5.533 191 H TYR 23 HN TYR 23 2.149 4.729 2.905 192 HA TYR 23 HA TYR 23 1.148 3.356 0.524 193 HB2 TYR 23 HB2 TYR 23 1.219 2.384 3.387 194 HB3 TYR 23 HB1 TYR 23 0.839 1.426 1.958 195 HD1 TYR 23 HD1 TYR 23 3.507 2.976 3.919 196 HD2 TYR 23 HD2 TYR 23 2.594 0.742 0.420 197 HE1 TYR 23 HE1 TYR 23 5.886 2.431 3.657 198 HE2 TYR 23 HE2 TYR 23 4.969 0.185 0.148 199 HH TYR 23 HH TYR 23 7.149 1.065 0.795 200 H GLU 24 HN GLU 24 -0.628 4.479 -0.002 201 HA GLU 24 HA GLU 24 -2.518 5.391 1.978 202 HB2 GLU 24 HB2 GLU 24 -2.616 5.415 -1.043 203 HB3 GLU 24 HB1 GLU 24 -3.767 6.222 0.007 204 HG2 GLU 24 HG2 GLU 24 -0.825 6.830 -0.012 205 HG3 GLU 24 HG1 GLU 24 -2.008 7.692 -0.991 206 HN1 MVA 25 HM1 MEV 25 -5.187 4.291 3.662 207 HN2 MVA 25 HM2 MEV 25 -4.517 5.511 2.582 208 HN3 MVA 25 HM3 MEV 25 -3.448 4.554 3.608 209 HA MVA 25 HA MEV 25 -5.301 2.046 0.936 210 HB MVA 25 HB MEV 25 -3.535 0.832 1.963 211 HG11 MVA 25 HG11 MEV 25 -4.609 1.742 4.624 212 HG12 MVA 25 HG12 MEV 25 -3.064 2.190 3.899 213 HG13 MVA 25 HG13 MEV 25 -3.357 0.522 4.396 214 HG21 MVA 25 HG21 MEV 25 -6.155 0.144 3.283 215 HG22 MVA 25 HG22 MEV 25 -4.782 -0.945 3.085 216 HG23 MVA 25 HG23 MEV 25 -5.643 -0.343 1.667 217 H HIS 26 HN HIS 26 -7.321 2.309 0.872 218 HA HIS 26 HA HIS 26 -8.820 2.875 3.347 219 HB2 HIS 26 HB2 HIS 26 -9.537 3.465 0.462 220 HB3 HIS 26 HB1 HIS 26 -10.630 3.687 1.820 221 HD1 HIS 26 HD1 HIS 26 -10.393 5.815 3.188 222 HD2 HIS 26 HD2 HIS 26 -7.373 5.331 0.368 223 HE1 HIS 26 HE1 HIS 26 -9.153 8.002 3.140 224 HE2 HIS 26 HE2 HIS 26 -7.278 7.659 1.489 225 H CYS 27 HN CYS 27 -10.083 1.253 4.048 226 HA CYS 27 HA CYS 27 -10.793 -0.846 2.126 227 HB2 CYS 27 HB2 CYS 27 -8.730 -1.330 3.614 228 HB3 CYS 27 HB1 CYS 27 -9.901 -1.518 4.912 229 HN1 NH2 28 HN1 NH2 28 -12.888 -0.044 2.105 230 HN2 NH2 28 HN2 NH2 28 -13.961 -0.220 3.448 Start of MODEL 10 1 H1 ASN 1 HT1 ASN 1 13.407 -4.164 -0.988 2 H2 ASN 1 HT2 ASN 1 14.111 -2.661 -0.662 3 H3 ASN 1 HT3 ASN 1 13.566 -3.021 -2.223 4 HA ASN 1 HA ASN 1 11.851 -2.787 0.172 5 HB2 ASN 1 HB2 ASN 1 12.208 -0.899 -2.168 6 HB3 ASN 1 HB1 ASN 1 10.992 -0.730 -0.907 7 HD21 ASN 1 HD21 ASN 1 13.093 1.109 -1.654 8 HD22 ASN 1 HD22 ASN 1 14.076 1.328 -0.245 9 H ASP 2 HN ASP 2 11.113 -4.928 -0.559 10 HA ASP 2 HA ASP 2 9.599 -4.991 -3.033 11 HB2 ASP 2 HB2 ASP 2 9.185 -7.317 -2.527 12 HB3 ASP 2 HB1 ASP 2 10.890 -6.975 -2.258 13 H B3K 3 HN B3K 3 9.084 -4.010 0.124 14 HB B3K 3 HB B3K 3 6.197 -4.448 -0.127 15 HG2 B3K 3 HG1 B3K 3 6.127 -3.854 2.320 16 HG3 B3K 3 HG2 B3K 3 7.878 -3.699 2.303 17 HD2 B3K 3 HD1 B3K 3 8.084 -6.065 1.726 18 HD3 B3K 3 HD2 B3K 3 6.325 -6.218 1.753 19 HE2 B3K 3 HE1 B3K 3 6.297 -5.571 4.107 20 HE3 B3K 3 HE2 B3K 3 8.052 -5.398 4.082 21 HF1 B3K 3 HF1 B3K 3 8.269 -7.776 3.527 22 HF2 B3K 3 HF2 B3K 3 6.517 -7.943 3.605 23 HNZ1 B3K 3 HZ1 B3K 3 7.571 -8.658 5.658 24 HNZ2 B3K 3 HZ2 B3K 3 6.591 -7.308 5.930 25 HA1 B3K 3 HA1 B3K 3 6.694 -1.940 1.179 26 HA2 B3K 3 HA2 B3K 3 7.531 -1.954 -0.373 27 H CYS 4 HN CYS 4 6.408 -1.393 -2.073 28 HA CYS 4 HA CYS 4 3.592 -0.982 -1.933 29 HB2 CYS 4 HB2 CYS 4 5.466 -0.950 -4.310 30 HB3 CYS 4 HB1 CYS 4 3.783 -0.437 -4.346 31 H LYS 5 HN LYS 5 5.677 -3.298 -3.661 32 HA LYS 5 HA LYS 5 3.695 -4.679 -5.036 33 HB2 LYS 5 HB2 LYS 5 6.260 -5.812 -3.901 34 HB3 LYS 5 HB1 LYS 5 5.293 -6.534 -5.179 35 HG2 LYS 5 HG2 LYS 5 5.780 -4.674 -6.645 36 HG3 LYS 5 HG1 LYS 5 6.669 -3.862 -5.356 37 HD2 LYS 5 HD2 LYS 5 8.205 -5.833 -5.284 38 HD3 LYS 5 HD1 LYS 5 7.380 -6.457 -6.713 39 HE2 LYS 5 HE2 LYS 5 8.780 -3.793 -6.545 40 HE3 LYS 5 HE1 LYS 5 9.476 -5.253 -7.241 41 HZ1 LYS 5 HZ1 LYS 5 7.036 -3.871 -8.219 42 HZ2 LYS 5 HZ2 LYS 5 7.719 -5.264 -8.892 43 HZ3 LYS 5 HZ3 LYS 5 8.565 -3.802 -8.938 44 H B3E 6 HN B3E 6 5.341 -5.976 -2.135 45 HB B3E 6 HB B3E 6 2.712 -7.081 -1.390 46 HG2 B3E 6 HG1 B3E 6 3.984 -8.912 -0.242 47 HG3 B3E 6 HG2 B3E 6 5.502 -8.181 -0.739 48 HD2 B3E 6 HD1 B3E 6 5.079 -8.674 -3.028 49 HD3 B3E 6 HD2 B3E 6 3.430 -9.182 -2.670 50 HA1 B3E 6 HA1 B3E 6 4.316 -6.978 0.933 51 HA2 B3E 6 HA2 B3E 6 4.571 -5.439 0.121 52 H LEU 7 HN LEU 7 3.161 -3.892 0.413 53 HA LEU 7 HA LEU 7 0.936 -4.431 2.142 54 HB2 LEU 7 HB2 LEU 7 1.863 -1.851 0.890 55 HB3 LEU 7 HB1 LEU 7 0.597 -1.989 2.096 56 HG LEU 7 HG LEU 7 3.516 -2.649 2.492 57 HD11 LEU 7 HD11 LEU 7 3.469 -0.790 4.068 58 HD12 LEU 7 HD12 LEU 7 1.789 -0.468 3.637 59 HD13 LEU 7 HD13 LEU 7 3.064 -0.269 2.432 60 HD21 LEU 7 HD21 LEU 7 2.214 -4.196 3.790 61 HD22 LEU 7 HD22 LEU 7 1.183 -2.895 4.382 62 HD23 LEU 7 HD23 LEU 7 2.875 -2.967 4.868 63 H LYS 8 HN LYS 8 1.329 -3.356 -1.263 64 HA LYS 8 HA LYS 8 -1.421 -3.048 -1.740 65 HB2 LYS 8 HB2 LYS 8 0.266 -2.265 -3.351 66 HB3 LYS 8 HB1 LYS 8 0.701 -3.930 -3.710 67 HG2 LYS 8 HG2 LYS 8 -1.454 -4.352 -4.665 68 HG3 LYS 8 HG1 LYS 8 -2.037 -2.768 -4.155 69 HD2 LYS 8 HD2 LYS 8 -1.510 -2.705 -6.506 70 HD3 LYS 8 HD1 LYS 8 -0.349 -1.715 -5.623 71 HE2 LYS 8 HE2 LYS 8 1.289 -3.507 -5.731 72 HE3 LYS 8 HE1 LYS 8 0.124 -4.544 -6.555 73 HZ1 LYS 8 HZ1 LYS 8 0.086 -2.968 -8.392 74 HZ2 LYS 8 HZ2 LYS 8 1.652 -3.539 -8.118 75 HZ3 LYS 8 HZ3 LYS 8 1.218 -1.990 -7.603 76 H B3K 9 HN B3K 9 0.678 -5.856 -2.457 77 HB B3K 9 HB B3K 9 -1.770 -7.486 -2.308 78 HG2 B3K 9 HG1 B3K 9 -0.324 -9.234 -3.473 79 HG3 B3K 9 HG2 B3K 9 1.008 -8.090 -3.492 80 HD2 B3K 9 HD1 B3K 9 -0.338 -6.589 -4.917 81 HD3 B3K 9 HD2 B3K 9 -1.612 -7.811 -4.951 82 HE2 B3K 9 HE1 B3K 9 1.215 -8.185 -5.942 83 HE3 B3K 9 HE2 B3K 9 -0.204 -7.924 -6.955 84 HF1 B3K 9 HF1 B3K 9 -1.176 -10.004 -6.219 85 HF2 B3K 9 HF2 B3K 9 0.132 -10.247 -5.063 86 HNZ1 B3K 9 HZ1 B3K 9 0.463 -11.574 -7.036 87 HNZ2 B3K 9 HZ2 B3K 9 1.684 -10.410 -6.906 88 HA1 B3K 9 HA1 B3K 9 0.261 -9.148 -1.366 89 HA2 B3K 9 HA2 B3K 9 0.662 -7.598 -0.638 90 H ARG 10 HN ARG 10 -0.361 -6.955 1.085 91 HA ARG 10 HA ARG 10 -2.177 -8.817 2.333 92 HB2 ARG 10 HB2 ARG 10 -1.059 -6.193 3.330 93 HB3 ARG 10 HB1 ARG 10 -1.967 -7.344 4.297 94 HG2 ARG 10 HG2 ARG 10 -0.212 -9.012 3.968 95 HG3 ARG 10 HG1 ARG 10 0.700 -7.853 2.999 96 HD2 ARG 10 HD2 ARG 10 0.774 -6.341 4.962 97 HD3 ARG 10 HD1 ARG 10 -0.027 -7.591 5.914 98 HE ARG 10 HE ARG 10 2.262 -8.691 4.712 99 HH11 ARG 10 HH11 ARG 10 2.860 -6.643 8.116 100 HH12 ARG 10 HH12 ARG 10 1.398 -6.394 7.217 101 HH21 ARG 10 HH21 ARG 10 4.435 -8.141 7.373 102 HH22 ARG 10 HH22 ARG 10 4.164 -9.036 5.911 103 H TYR 11 HN TYR 11 -2.448 -5.757 0.702 104 HA TYR 11 HA TYR 11 -5.157 -5.401 1.779 105 HB2 TYR 11 HB2 TYR 11 -3.290 -3.429 0.460 106 HB3 TYR 11 HB1 TYR 11 -4.941 -3.057 0.934 107 HD1 TYR 11 HD1 TYR 11 -5.357 -3.998 3.528 108 HD2 TYR 11 HD2 TYR 11 -1.724 -2.521 1.882 109 HE1 TYR 11 HE1 TYR 11 -4.581 -3.402 5.782 110 HE2 TYR 11 HE2 TYR 11 -0.944 -1.922 4.132 111 HH TYR 11 HH TYR 11 -1.980 -1.379 6.360 112 H AIB 12 HN AIB 12 -4.525 -7.287 -0.307 113 HB11 AIB 12 HB11 AIB 12 -4.415 -8.808 -2.204 114 HB12 AIB 12 HB12 AIB 12 -5.836 -8.829 -3.248 115 HB13 AIB 12 HB13 AIB 12 -6.019 -9.029 -1.506 116 HB21 AIB 12 HB21 AIB 12 -3.796 -6.664 -3.216 117 HB22 AIB 12 HB22 AIB 12 -4.931 -5.315 -3.207 118 HB23 AIB 12 HB23 AIB 12 -5.250 -6.728 -4.210 119 H GLY 13 HN GLY 13 -7.332 -7.070 -0.263 120 HA2 GLY 13 HA2 GLY 13 -9.593 -6.610 -2.066 121 HA3 GLY 13 HA1 GLY 13 -9.691 -7.211 -0.421 122 H CYS 14 HN CYS 14 -7.671 -4.484 -0.990 123 HA CYS 14 HA CYS 14 -9.798 -2.666 -0.074 124 HB2 CYS 14 HB2 CYS 14 -6.928 -2.698 0.882 125 HB3 CYS 14 HB1 CYS 14 -8.155 -1.538 1.368 126 H GLU 15 HN GLU 15 -9.346 -0.379 -0.599 127 HA GLU 15 HA GLU 15 -7.988 -0.038 -3.111 128 HB2 GLU 15 HB2 GLU 15 -9.178 1.971 -1.187 129 HB3 GLU 15 HB1 GLU 15 -8.473 2.397 -2.740 130 HG2 GLU 15 HG2 GLU 15 -10.883 0.664 -2.272 131 HG3 GLU 15 HG1 GLU 15 -10.866 2.301 -2.921 132 HN1 MVA 16 HM1 MEV 16 -4.978 0.497 -4.403 133 HN2 MVA 16 HM2 MEV 16 -6.654 1.021 -4.245 134 HN3 MVA 16 HM3 MEV 16 -6.224 -0.667 -3.960 135 HA MVA 16 HA MEV 16 -4.357 1.519 -1.040 136 HB MVA 16 HB MEV 16 -4.254 -0.841 -0.609 137 HG11 MVA 16 HG11 MEV 16 -3.031 -1.170 -3.341 138 HG12 MVA 16 HG12 MEV 16 -4.642 -1.700 -2.859 139 HG13 MVA 16 HG13 MEV 16 -3.218 -2.432 -2.124 140 HG21 MVA 16 HG21 MEV 16 -2.291 0.492 -0.073 141 HG22 MVA 16 HG22 MEV 16 -1.631 0.192 -1.682 142 HG23 MVA 16 HG23 MEV 16 -1.824 -1.144 -0.546 143 H ARG 17 HN ARG 17 -3.143 3.080 -1.631 144 HA ARG 17 HA ARG 17 -1.968 3.047 -4.335 145 HB2 ARG 17 HB2 ARG 17 -2.573 5.521 -2.719 146 HB3 ARG 17 HB1 ARG 17 -2.125 5.429 -4.411 147 HG2 ARG 17 HG2 ARG 17 -4.710 4.468 -3.212 148 HG3 ARG 17 HG1 ARG 17 -4.481 5.946 -4.144 149 HD2 ARG 17 HD2 ARG 17 -4.069 3.131 -5.145 150 HD3 ARG 17 HD1 ARG 17 -5.445 4.167 -5.511 151 HE ARG 17 HE ARG 17 -2.843 5.228 -6.238 152 HH11 ARG 17 HH11 ARG 17 -5.709 3.491 -7.263 153 HH12 ARG 17 HH12 ARG 17 -5.428 3.777 -8.950 154 HH21 ARG 17 HH21 ARG 17 -3.579 4.973 -9.624 155 HH22 ARG 17 HH22 ARG 17 -2.467 5.592 -8.444 156 H CYS 18 HN CYS 18 0.057 2.320 -3.967 157 HA CYS 18 HA CYS 18 1.567 3.482 -1.745 158 HB2 CYS 18 HB2 CYS 18 1.565 1.008 -2.017 159 HB3 CYS 18 HB1 CYS 18 2.356 1.215 -3.578 160 H ASP 19 HN ASP 19 2.844 5.124 -2.114 161 HA ASP 19 HA ASP 19 4.265 5.278 -4.673 162 HB2 ASP 19 HB2 ASP 19 2.305 6.897 -4.588 163 HB3 ASP 19 HB1 ASP 19 3.159 7.721 -3.286 164 HA DPR 20 HA DPR 20 7.952 6.319 -2.423 165 HB2 DPR 20 HB1 DPR 20 8.256 3.386 -2.219 166 HB3 DPR 20 HB2 DPR 20 9.372 4.594 -2.860 167 HG2 DPR 20 HG1 DPR 20 8.020 2.969 -4.487 168 HG3 DPR 20 HG2 DPR 20 8.322 4.661 -4.919 169 HD2 DPR 20 HD1 DPR 20 5.819 3.379 -3.910 170 HD3 DPR 20 HD2 DPR 20 6.028 4.662 -5.120 171 HA PRO 21 HA PRO 21 7.549 5.172 1.884 172 HB2 PRO 21 HB2 PRO 21 7.513 7.672 2.879 173 HB3 PRO 21 HB1 PRO 21 8.993 6.921 2.274 174 HG2 PRO 21 HG2 PRO 21 7.171 8.873 0.921 175 HG3 PRO 21 HG1 PRO 21 8.943 8.842 0.965 176 HD2 PRO 21 HD2 PRO 21 7.490 7.918 -1.143 177 HD3 PRO 21 HD1 PRO 21 9.079 7.272 -0.703 178 H ARG 22 HN ARG 22 5.239 6.777 -0.059 179 HA ARG 22 HA ARG 22 3.378 7.144 2.163 180 HB2 ARG 22 HB2 ARG 22 3.237 7.908 -0.748 181 HB3 ARG 22 HB1 ARG 22 1.872 8.073 0.345 182 HG2 ARG 22 HG2 ARG 22 4.549 9.409 0.683 183 HG3 ARG 22 HG1 ARG 22 3.091 10.175 0.052 184 HD2 ARG 22 HD2 ARG 22 3.438 9.016 2.818 185 HD3 ARG 22 HD1 ARG 22 3.432 10.728 2.407 186 HE ARG 22 HE ARG 22 1.043 9.852 1.464 187 HH11 ARG 22 HH11 ARG 22 1.158 9.618 5.474 188 HH12 ARG 22 HH12 ARG 22 2.639 9.676 4.575 189 HH21 ARG 22 HH21 ARG 22 -0.865 9.684 4.381 190 HH22 ARG 22 HH22 ARG 22 -0.913 9.789 2.651 191 H TYR 23 HN TYR 23 1.972 5.678 2.714 192 HA TYR 23 HA TYR 23 1.252 3.594 0.760 193 HB2 TYR 23 HB2 TYR 23 1.534 3.261 3.753 194 HB3 TYR 23 HB1 TYR 23 1.153 1.997 2.590 195 HD1 TYR 23 HD1 TYR 23 3.722 3.543 4.430 196 HD2 TYR 23 HD2 TYR 23 2.955 1.626 0.717 197 HE1 TYR 23 HE1 TYR 23 6.120 3.085 4.183 198 HE2 TYR 23 HE2 TYR 23 5.352 1.155 0.456 199 HH TYR 23 HH TYR 23 7.584 1.527 3.006 200 H GLU 24 HN GLU 24 -0.689 4.456 0.134 201 HA GLU 24 HA GLU 24 -2.582 5.319 2.178 202 HB2 GLU 24 HB2 GLU 24 -2.699 5.415 -0.832 203 HB3 GLU 24 HB1 GLU 24 -3.957 6.026 0.226 204 HG2 GLU 24 HG2 GLU 24 -2.373 7.631 1.175 205 HG3 GLU 24 HG1 GLU 24 -1.121 7.020 0.091 206 HN1 MVA 25 HM1 MEV 25 -5.402 4.293 3.643 207 HN2 MVA 25 HM2 MEV 25 -4.633 5.466 2.574 208 HN3 MVA 25 HM3 MEV 25 -3.664 4.560 3.736 209 HA MVA 25 HA MEV 25 -5.319 1.944 1.036 210 HB MVA 25 HB MEV 25 -3.532 0.828 2.186 211 HG11 MVA 25 HG11 MEV 25 -4.885 1.640 4.753 212 HG12 MVA 25 HG12 MEV 25 -3.316 2.199 4.168 213 HG13 MVA 25 HG13 MEV 25 -3.539 0.507 4.618 214 HG21 MVA 25 HG21 MEV 25 -5.537 -0.448 1.697 215 HG22 MVA 25 HG22 MEV 25 -6.227 0.009 3.253 216 HG23 MVA 25 HG23 MEV 25 -4.792 -1.013 3.193 217 H HIS 26 HN HIS 26 -7.376 1.880 0.988 218 HA HIS 26 HA HIS 26 -8.949 2.546 3.387 219 HB2 HIS 26 HB2 HIS 26 -9.608 3.220 0.509 220 HB3 HIS 26 HB1 HIS 26 -10.684 3.474 1.875 221 HD1 HIS 26 HD1 HIS 26 -10.250 5.512 3.364 222 HD2 HIS 26 HD2 HIS 26 -7.465 5.054 0.315 223 HE1 HIS 26 HE1 HIS 26 -8.949 7.658 3.305 224 HE2 HIS 26 HE2 HIS 26 -7.176 7.301 1.558 225 H CYS 27 HN CYS 27 -9.786 0.660 4.055 226 HA CYS 27 HA CYS 27 -10.504 -1.379 2.099 227 HB2 CYS 27 HB2 CYS 27 -10.434 -1.454 5.120 228 HB3 CYS 27 HB1 CYS 27 -10.866 -2.816 4.095 229 HN1 NH2 28 HN1 NH2 28 -12.269 -0.145 1.258 230 HN2 NH2 28 HN2 NH2 28 -13.791 -0.138 2.080
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