NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | stage | position | program | type |
639768 | 6a8y | cing | 1-original | 2 | MR format | nomenclature mapping |
Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 H1 TYR 1 H TYR 1 1.807 0.001 0.855 2 HA TYR 1 HA TYR 1 3.137 -0.103 -0.988 3 HB2 TYR 1 2HB TYR 1 0.805 -1.649 -1.693 4 HB3 TYR 1 3HB TYR 1 1.433 -0.814 -3.109 5 HD1 TYR 1 HD1 TYR 1 4.072 -0.984 -3.383 6 HD2 TYR 1 HD2 TYR 1 1.672 -3.727 -1.188 7 HE1 TYR 1 HE1 TYR 1 5.821 -2.697 -3.624 8 HE2 TYR 1 HE2 TYR 1 3.415 -5.447 -1.421 9 HH TYR 1 HH TYR 1 6.086 -5.080 -3.546 10 H TYR 2 H TYR 2 3.854 1.400 -2.402 11 HA TYR 2 HA TYR 2 2.025 3.607 -3.014 12 HB2 TYR 2 2HB TYR 2 4.545 4.430 -3.780 13 HB3 TYR 2 3HB TYR 2 3.772 4.787 -2.239 14 HD1 TYR 2 HD1 TYR 2 4.705 4.015 -0.234 15 HD2 TYR 2 HD2 TYR 2 6.010 2.341 -3.922 16 HE1 TYR 2 HE1 TYR 2 6.502 2.822 0.949 17 HE2 TYR 2 HE2 TYR 2 7.809 1.143 -2.749 18 HH TYR 2 HH TYR 2 8.605 0.537 -0.729 19 H HIS 3 H HIS 3 4.245 1.328 -4.524 20 HA HIS 3 HA HIS 3 4.323 2.299 -7.109 21 HB2 HIS 3 2HB HIS 3 5.269 0.066 -5.874 22 HB3 HIS 3 3HB HIS 3 4.018 -0.629 -6.901 23 HD1 HIS 3 HD1 HIS 3 6.764 -1.461 -7.600 24 HD2 HIS 3 HD2 HIS 3 5.101 2.042 -9.090 25 HE1 HIS 3 HE1 HIS 3 8.065 -0.934 -9.686 26 H PHE 4 H PHE 4 1.659 1.008 -5.391 27 HA PHE 4 HA PHE 4 0.102 -0.020 -7.484 28 HB2 PHE 4 2HB PHE 4 -0.242 0.568 -4.707 29 HB3 PHE 4 3HB PHE 4 -1.623 1.210 -5.591 30 HD1 PHE 4 HD1 PHE 4 0.460 -1.860 -5.984 31 HD2 PHE 4 HD2 PHE 4 -3.416 -0.204 -5.393 32 HE1 PHE 4 HE1 PHE 4 -0.516 -4.117 -6.086 33 HE2 PHE 4 HE2 PHE 4 -4.398 -2.458 -5.493 34 HZ PHE 4 HZ PHE 4 -2.948 -4.418 -5.839 35 H TRP 5 H TRP 5 1.050 3.165 -6.810 36 HA TRP 5 HA TRP 5 -1.186 4.585 -7.807 37 HB2 TRP 5 2HB TRP 5 0.211 6.510 -7.788 38 HB3 TRP 5 3HB TRP 5 0.721 5.522 -6.422 39 HD1 TRP 5 HD1 TRP 5 2.707 3.538 -7.764 40 HE1 TRP 5 HE1 TRP 5 4.931 4.369 -8.760 41 HE3 TRP 5 HE3 TRP 5 1.500 8.458 -8.456 42 HZ2 TRP 5 HZ2 TRP 5 6.028 6.789 -9.712 43 HZ3 TRP 5 HZ3 TRP 5 3.193 9.964 -9.414 44 HH2 TRP 5 HH2 TRP 5 5.410 9.145 -10.028 45 H HIS 6 H HIS 6 1.655 3.185 -9.328 46 HA HIS 6 HA HIS 6 0.643 4.065 -11.950 47 HB2 HIS 6 2HB HIS 6 3.301 3.977 -10.809 48 HB3 HIS 6 3HB HIS 6 3.228 3.038 -12.298 49 HD1 HIS 6 HD1 HIS 6 3.595 4.348 -14.359 50 HD2 HIS 6 HD2 HIS 6 2.187 6.722 -11.253 51 HE1 HIS 6 HE1 HIS 6 3.579 6.696 -15.261 52 H ARG 7 H ARG 7 1.849 1.313 -10.109 53 HA ARG 7 HA ARG 7 1.636 -0.561 -12.246 54 HB2 ARG 7 2HB ARG 7 1.649 -1.107 -9.273 55 HB3 ARG 7 3HB ARG 7 2.012 -2.257 -10.553 56 HG2 ARG 7 2HG ARG 7 3.628 0.240 -10.187 57 HG3 ARG 7 3HG ARG 7 3.966 -1.231 -9.272 58 HD2 ARG 7 2HD ARG 7 3.816 -1.114 -12.279 59 HD3 ARG 7 3HD ARG 7 5.315 -0.959 -11.364 60 HE ARG 7 HE ARG 7 4.016 -3.308 -10.563 61 HH11 ARG 7 1HH1 ARG 7 5.632 -1.973 -13.343 62 HH12 ARG 7 2HH1 ARG 7 6.165 -3.512 -13.934 63 HH21 ARG 7 1HH2 ARG 7 4.711 -5.339 -11.331 64 HH22 ARG 7 2HH2 ARG 7 5.640 -5.426 -12.790 65 H GLY 8 H GLY 8 -0.252 -0.379 -9.218 66 HA2 GLY 8 2HA GLY 8 -2.309 -2.074 -10.041 67 HA3 GLY 8 3HA GLY 8 -2.453 -0.857 -8.781 68 H VAL 9 H VAL 9 -1.685 1.190 -10.930 69 HA VAL 9 HA VAL 9 -4.424 1.657 -11.806 70 HB VAL 9 HB VAL 9 -2.008 3.448 -12.088 71 HG11 VAL 9 1HG1 VAL 9 -3.328 4.618 -13.446 72 HG12 VAL 9 2HG1 VAL 9 -4.722 3.602 -13.075 73 HG13 VAL 9 3HG1 VAL 9 -4.327 4.974 -12.038 74 HG21 VAL 9 1HG2 VAL 9 -3.265 4.703 -10.213 75 HG22 VAL 9 2HG2 VAL 9 -4.058 3.155 -9.923 76 HG23 VAL 9 3HG2 VAL 9 -2.305 3.287 -9.787 77 H THR 10 H THR 10 -1.559 0.355 -13.034 78 HA THR 10 HA THR 10 -1.501 1.178 -15.682 79 HB THR 10 HB THR 10 0.126 -0.384 -14.420 80 HG1 THR 10 HG1 THR 10 0.472 -1.502 -16.616 81 HG21 THR 10 1HG2 THR 10 -1.982 -2.071 -14.307 82 HG22 THR 10 2HG2 THR 10 -0.301 -2.600 -14.248 83 HG23 THR 10 3HG2 THR 10 -1.189 -2.653 -15.770 84 H LYS 11 H LYS 11 -3.844 -0.712 -14.063 85 HA LYS 11 HA LYS 11 -4.833 -2.354 -16.074 86 HB2 LYS 11 2HB LYS 11 -6.229 -2.884 -14.418 87 HB3 LYS 11 3HB LYS 11 -5.660 -1.499 -13.495 88 HG2 LYS 11 2HG LYS 11 -7.348 -0.090 -14.527 89 HG3 LYS 11 3HG LYS 11 -7.900 -1.450 -15.509 90 HD2 LYS 11 2HD LYS 11 -8.664 -2.630 -13.586 91 HD3 LYS 11 3HD LYS 11 -7.880 -1.483 -12.496 92 HE2 LYS 11 2HE LYS 11 -9.391 0.280 -13.279 93 HE3 LYS 11 3HE LYS 11 -10.175 -0.873 -14.359 94 HZ1 LYS 11 1HZ LYS 11 -10.027 -1.557 -11.521 95 HZ2 LYS 11 2HZ LYS 11 -11.240 -1.891 -12.651 96 HZ3 LYS 11 3HZ LYS 11 -11.118 -0.346 -11.974 97 H ARG 12 H ARG 12 -5.531 1.047 -15.390 98 HA ARG 12 HA ARG 12 -7.417 1.245 -17.566 99 HB2 ARG 12 2HB ARG 12 -7.945 3.310 -16.742 100 HB3 ARG 12 3HB ARG 12 -7.246 2.606 -15.290 101 HG2 ARG 12 2HG ARG 12 -5.032 3.649 -16.362 102 HG3 ARG 12 3HG ARG 12 -6.229 4.756 -17.038 103 HD2 ARG 12 2HD ARG 12 -6.343 4.088 -14.134 104 HD3 ARG 12 3HD ARG 12 -5.120 5.224 -14.703 105 HE ARG 12 HE ARG 12 -7.788 5.819 -15.606 106 HH11 ARG 12 1HH1 ARG 12 -5.443 6.260 -13.071 107 HH12 ARG 12 2HH1 ARG 12 -6.158 7.726 -12.486 108 HH21 ARG 12 1HH2 ARG 12 -8.739 7.747 -14.845 109 HH22 ARG 12 2HH2 ARG 12 -8.034 8.570 -13.496 110 H SER 13 H SER 13 -4.031 1.613 -17.126 111 HA SER 13 HA SER 13 -3.660 3.295 -19.455 112 HB2 SER 13 2HB SER 13 -2.049 3.746 -17.823 113 HB3 SER 13 3HB SER 13 -1.822 2.041 -17.436 114 HG SER 13 HG SER 13 -0.638 1.776 -19.267 115 H LEU 14 H LEU 14 -3.905 -0.038 -18.760 116 HA LEU 14 HA LEU 14 -2.559 -0.794 -21.251 117 HB2 LEU 14 2HB LEU 14 -2.695 -3.077 -20.438 118 HB3 LEU 14 3HB LEU 14 -1.928 -2.026 -19.248 119 HG LEU 14 HG LEU 14 -4.385 -1.946 -18.266 120 HD11 LEU 14 1HD1 LEU 14 -5.807 -3.567 -18.870 121 HD12 LEU 14 2HD1 LEU 14 -4.529 -4.772 -19.016 122 HD13 LEU 14 3HD1 LEU 14 -4.836 -3.649 -20.340 123 HD21 LEU 14 1HD2 LEU 14 -3.620 -4.278 -17.150 124 HD22 LEU 14 2HD2 LEU 14 -2.933 -2.711 -16.722 125 HD23 LEU 14 3HD2 LEU 14 -2.097 -3.758 -17.871 126 H SER 15 H SER 15 -5.686 -0.725 -19.690 127 HA SER 15 HA SER 15 -7.340 -2.353 -20.934 128 HB2 SER 15 2HB SER 15 -8.568 0.153 -21.424 129 HB3 SER 15 3HB SER 15 -8.823 -0.926 -20.052 130 HG SER 15 HG SER 15 -7.995 1.382 -19.746 131 HA PRO 16 HA PRO 16 -7.418 0.037 -25.132 132 HB2 PRO 16 2HB PRO 16 -5.572 1.997 -25.484 133 HB3 PRO 16 3HB PRO 16 -7.169 2.295 -24.787 134 HG2 PRO 16 2HG PRO 16 -4.538 1.927 -23.407 135 HG3 PRO 16 3HG PRO 16 -5.821 3.105 -23.074 136 HD2 PRO 16 2HD PRO 16 -5.494 0.853 -21.606 137 HD3 PRO 16 3HD PRO 16 -7.087 1.582 -21.896 138 H HIS 17 H HIS 17 -6.115 -2.243 -24.670 139 HA HIS 17 HA HIS 17 -3.866 -2.102 -26.537 140 HB2 HIS 17 2HB HIS 17 -2.401 -3.378 -25.191 141 HB3 HIS 17 3HB HIS 17 -3.054 -2.146 -24.116 142 HD1 HIS 17 HD1 HIS 17 -1.892 -4.933 -23.184 143 HD2 HIS 17 HD2 HIS 17 -5.915 -4.000 -23.646 144 HE1 HIS 17 HE1 HIS 17 -3.130 -6.545 -21.705 145 H ARG 18 H ARG 18 -3.122 -4.724 -26.577 146 HA ARG 18 HA ARG 18 -4.900 -5.931 -28.279 147 HB2 ARG 18 2HB ARG 18 -2.684 -6.943 -26.563 148 HB3 ARG 18 3HB ARG 18 -3.746 -8.127 -27.313 149 HG2 ARG 18 2HG ARG 18 -3.269 -6.924 -29.506 150 HG3 ARG 18 3HG ARG 18 -1.960 -6.119 -28.640 151 HD2 ARG 18 2HD ARG 18 -1.124 -8.406 -28.002 152 HD3 ARG 18 3HD ARG 18 -2.310 -9.069 -29.125 153 HE ARG 18 HE ARG 18 -0.945 -8.470 -30.856 154 HH11 ARG 18 1HH1 ARG 18 0.018 -6.725 -28.001 155 HH12 ARG 18 2HH1 ARG 18 1.437 -6.052 -28.732 156 HH21 ARG 18 1HH2 ARG 18 0.921 -7.590 -31.829 157 HH22 ARG 18 2HH2 ARG 18 1.950 -6.544 -30.910 158 HA PRO 19 HA PRO 19 -8.159 -6.833 -25.297 159 HB2 PRO 19 2HB PRO 19 -10.022 -7.420 -27.182 160 HB3 PRO 19 3HB PRO 19 -9.606 -5.764 -26.726 161 HG2 PRO 19 2HG PRO 19 -8.680 -7.371 -29.076 162 HG3 PRO 19 3HG PRO 19 -9.186 -5.673 -29.012 163 HD2 PRO 19 2HD PRO 19 -6.583 -6.417 -29.058 164 HD3 PRO 19 3HD PRO 19 -7.146 -4.965 -28.205 165 H ARG 20 H ARG 20 -6.360 -8.789 -27.303 166 HA ARG 20 HA ARG 20 -7.840 -11.174 -27.392 167 HB2 ARG 20 2HB ARG 20 -6.049 -11.365 -28.781 168 HB3 ARG 20 3HB ARG 20 -5.007 -10.402 -27.743 169 HG2 ARG 20 2HG ARG 20 -4.362 -12.212 -26.478 170 HG3 ARG 20 3HG ARG 20 -5.808 -13.141 -26.881 171 HD2 ARG 20 2HD ARG 20 -4.511 -12.669 -29.315 172 HD3 ARG 20 3HD ARG 20 -3.235 -13.097 -28.175 173 HE ARG 20 HE ARG 20 -4.043 -15.239 -28.128 174 HH11 ARG 20 1HH1 ARG 20 -6.440 -13.144 -29.537 175 HH12 ARG 20 2HH1 ARG 20 -7.480 -14.443 -30.020 176 HH21 ARG 20 1HH2 ARG 20 -5.403 -16.957 -28.760 177 HH22 ARG 20 2HH2 ARG 20 -6.889 -16.611 -29.577 178 H HIS 21 H HIS 21 -5.053 -10.492 -25.269 179 HA HIS 21 HA HIS 21 -5.972 -12.521 -23.406 180 HB2 HIS 21 2HB HIS 21 -3.852 -12.154 -22.259 181 HB3 HIS 21 3HB HIS 21 -3.576 -12.367 -23.985 182 HD1 HIS 21 HD1 HIS 21 -1.511 -10.938 -22.190 183 HD2 HIS 21 HD2 HIS 21 -4.456 -8.996 -24.386 184 HE1 HIS 21 HE1 HIS 21 -0.662 -8.595 -22.530 185 H SER 22 H SER 22 -6.357 -9.200 -23.854 186 HA SER 22 HA SER 22 -6.306 -8.083 -21.343 187 HB2 SER 22 2HB SER 22 -6.987 -7.115 -23.717 188 HB3 SER 22 3HB SER 22 -8.617 -7.407 -23.111 189 HG SER 22 HG SER 22 -8.347 -5.910 -21.596 190 H ARG 23 H ARG 23 -8.499 -10.435 -22.601 191 HA ARG 23 HA ARG 23 -10.619 -10.015 -20.748 192 HB2 ARG 23 2HB ARG 23 -9.855 -12.290 -22.562 193 HB3 ARG 23 3HB ARG 23 -11.202 -12.429 -21.440 194 HG2 ARG 23 2HG ARG 23 -12.376 -10.654 -22.506 195 HG3 ARG 23 3HG ARG 23 -10.973 -10.249 -23.497 196 HD2 ARG 23 2HD ARG 23 -12.595 -12.788 -23.624 197 HD3 ARG 23 3HD ARG 23 -12.597 -11.482 -24.808 198 HE ARG 23 HE ARG 23 -9.983 -12.299 -24.638 199 HH11 ARG 23 1HH1 ARG 23 -13.030 -13.799 -25.405 200 HH12 ARG 23 2HH1 ARG 23 -12.334 -14.964 -26.481 201 HH21 ARG 23 1HH2 ARG 23 -9.055 -13.829 -26.052 202 HH22 ARG 23 2HH2 ARG 23 -10.072 -14.981 -26.848 203 H LEU 24 H LEU 24 -7.619 -11.770 -20.664 204 HA LEU 24 HA LEU 24 -8.370 -13.088 -18.160 205 HB2 LEU 24 2HB LEU 24 -5.683 -13.477 -19.333 206 HB3 LEU 24 3HB LEU 24 -6.763 -14.639 -18.564 207 HG LEU 24 HG LEU 24 -7.289 -13.560 -21.320 208 HD11 LEU 24 1HD1 LEU 24 -5.411 -15.704 -20.448 209 HD12 LEU 24 2HD1 LEU 24 -5.247 -14.518 -21.742 210 HD13 LEU 24 3HD1 LEU 24 -6.318 -15.904 -21.947 211 HD21 LEU 24 1HD2 LEU 24 -8.549 -15.676 -21.517 212 HD22 LEU 24 2HD2 LEU 24 -9.168 -14.625 -20.243 213 HD23 LEU 24 3HD2 LEU 24 -8.179 -16.026 -19.829 214 H GLN 25 H GLN 25 -6.763 -10.340 -19.292 215 HA GLN 25 HA GLN 25 -4.970 -10.127 -17.013 216 HB2 GLN 25 2HB GLN 25 -3.774 -8.919 -18.455 217 HB3 GLN 25 3HB GLN 25 -5.069 -9.020 -19.640 218 HG2 GLN 25 2HG GLN 25 -4.593 -6.726 -19.304 219 HG3 GLN 25 3HG GLN 25 -6.138 -7.061 -18.522 220 HE21 GLN 25 1HE2 GLN 25 -6.238 -5.707 -16.865 221 HE22 GLN 25 2HE2 GLN 25 -5.025 -5.512 -15.651 222 H ARG 26 H ARG 26 -7.918 -8.641 -18.250 223 HA ARG 26 HA ARG 26 -8.186 -6.499 -16.532 224 HB2 ARG 26 2HB ARG 26 -9.839 -7.891 -18.354 225 HB3 ARG 26 3HB ARG 26 -10.742 -7.768 -16.850 226 HG2 ARG 26 2HG ARG 26 -9.427 -5.282 -17.636 227 HG3 ARG 26 3HG ARG 26 -10.630 -5.858 -18.792 228 HD2 ARG 26 2HD ARG 26 -12.114 -6.185 -16.685 229 HD3 ARG 26 3HD ARG 26 -10.977 -5.071 -15.927 230 HE ARG 26 HE ARG 26 -11.866 -3.357 -17.171 231 HH11 ARG 26 1HH1 ARG 26 -12.991 -6.408 -18.414 232 HH12 ARG 26 2HH1 ARG 26 -14.161 -5.693 -19.473 233 HH21 ARG 26 1HH2 ARG 26 -13.403 -2.404 -18.561 234 HH22 ARG 26 2HH2 ARG 26 -14.394 -3.415 -19.556 Start of MODEL 2 1 H1 TYR 1 H TYR 1 4.830 -0.829 -1.890 2 HA TYR 1 HA TYR 1 1.995 -0.627 -1.505 3 HB2 TYR 1 2HB TYR 1 4.101 -0.424 0.176 4 HB3 TYR 1 3HB TYR 1 3.779 1.282 -0.111 5 HD1 TYR 1 HD1 TYR 1 1.862 -1.841 0.654 6 HD2 TYR 1 HD2 TYR 1 2.344 2.328 1.356 7 HE1 TYR 1 HE1 TYR 1 0.042 -1.914 2.306 8 HE2 TYR 1 HE2 TYR 1 0.526 2.266 3.011 9 HH TYR 1 HH TYR 1 -1.474 -0.548 3.437 10 H TYR 2 H TYR 2 4.533 1.455 -2.782 11 HA TYR 2 HA TYR 2 2.560 3.549 -3.339 12 HB2 TYR 2 2HB TYR 2 5.004 4.505 -4.200 13 HB3 TYR 2 3HB TYR 2 4.263 4.835 -2.638 14 HD1 TYR 2 HD1 TYR 2 5.285 4.114 -0.653 15 HD2 TYR 2 HD2 TYR 2 6.595 2.524 -4.376 16 HE1 TYR 2 HE1 TYR 2 7.183 3.037 0.482 17 HE2 TYR 2 HE2 TYR 2 8.495 1.441 -3.251 18 HH TYR 2 HH TYR 2 9.826 1.764 -1.165 19 H HIS 3 H HIS 3 4.853 1.391 -4.917 20 HA HIS 3 HA HIS 3 4.803 2.337 -7.504 21 HB2 HIS 3 2HB HIS 3 5.575 0.229 -8.188 22 HB3 HIS 3 3HB HIS 3 6.100 0.346 -6.510 23 HD1 HIS 3 HD1 HIS 3 3.698 -0.571 -4.974 24 HD2 HIS 3 HD2 HIS 3 4.893 -2.362 -8.527 25 HE1 HIS 3 HE1 HIS 3 2.712 -2.883 -4.925 26 H PHE 4 H PHE 4 2.267 0.844 -5.712 27 HA PHE 4 HA PHE 4 0.684 -0.198 -7.763 28 HB2 PHE 4 2HB PHE 4 0.133 0.823 -5.007 29 HB3 PHE 4 3HB PHE 4 -1.226 0.481 -6.073 30 HD1 PHE 4 HD1 PHE 4 -0.629 -1.889 -7.457 31 HD2 PHE 4 HD2 PHE 4 0.435 -0.844 -3.471 32 HE1 PHE 4 HE1 PHE 4 -0.490 -4.275 -6.873 33 HE2 PHE 4 HE2 PHE 4 0.578 -3.228 -2.880 34 HZ PHE 4 HZ PHE 4 0.116 -4.947 -4.582 35 H TRP 5 H TRP 5 1.494 3.023 -7.063 36 HA TRP 5 HA TRP 5 -0.837 4.344 -7.971 37 HB2 TRP 5 2HB TRP 5 0.453 6.333 -7.946 38 HB3 TRP 5 3HB TRP 5 1.087 5.342 -6.635 39 HD1 TRP 5 HD1 TRP 5 3.124 3.519 -8.099 40 HE1 TRP 5 HE1 TRP 5 5.238 4.499 -9.192 41 HE3 TRP 5 HE3 TRP 5 1.577 8.359 -8.663 42 HZ2 TRP 5 HZ2 TRP 5 6.132 6.993 -10.164 43 HZ3 TRP 5 HZ3 TRP 5 3.122 9.980 -9.683 44 HH2 TRP 5 HH2 TRP 5 5.352 9.309 -10.417 45 H HIS 6 H HIS 6 2.014 3.098 -9.602 46 HA HIS 6 HA HIS 6 0.875 3.963 -12.177 47 HB2 HIS 6 2HB HIS 6 3.546 4.072 -11.124 48 HB3 HIS 6 3HB HIS 6 3.525 3.050 -12.558 49 HD1 HIS 6 HD1 HIS 6 3.014 4.182 -14.814 50 HD2 HIS 6 HD2 HIS 6 3.012 6.789 -11.580 51 HE1 HIS 6 HE1 HIS 6 3.022 6.490 -15.812 52 H ARG 7 H ARG 7 2.303 1.256 -10.425 53 HA ARG 7 HA ARG 7 2.110 -0.598 -12.579 54 HB2 ARG 7 2HB ARG 7 2.257 -1.182 -9.617 55 HB3 ARG 7 3HB ARG 7 2.635 -2.294 -10.926 56 HG2 ARG 7 2HG ARG 7 4.209 0.065 -11.230 57 HG3 ARG 7 3HG ARG 7 4.367 -0.532 -9.577 58 HD2 ARG 7 2HD ARG 7 4.641 -2.848 -10.791 59 HD3 ARG 7 3HD ARG 7 5.112 -1.833 -12.153 60 HE ARG 7 HE ARG 7 6.553 -0.977 -9.933 61 HH11 ARG 7 1HH1 ARG 7 6.272 -3.815 -11.928 62 HH12 ARG 7 2HH1 ARG 7 7.913 -4.313 -11.678 63 HH21 ARG 7 1HH2 ARG 7 8.715 -1.621 -9.596 64 HH22 ARG 7 2HH2 ARG 7 9.301 -3.065 -10.350 65 H GLY 8 H GLY 8 0.320 -0.552 -9.486 66 HA2 GLY 8 2HA GLY 8 -1.669 -2.348 -10.258 67 HA3 GLY 8 3HA GLY 8 -1.836 -1.151 -8.982 68 H VAL 9 H VAL 9 -1.249 0.947 -11.142 69 HA VAL 9 HA VAL 9 -4.039 1.278 -11.915 70 HB VAL 9 HB VAL 9 -1.728 3.190 -12.274 71 HG11 VAL 9 1HG1 VAL 9 -4.121 4.594 -12.131 72 HG12 VAL 9 2HG1 VAL 9 -3.154 4.298 -13.577 73 HG13 VAL 9 3HG1 VAL 9 -4.479 3.210 -13.163 74 HG21 VAL 9 1HG2 VAL 9 -3.682 2.787 -10.040 75 HG22 VAL 9 2HG2 VAL 9 -1.933 3.002 -9.964 76 HG23 VAL 9 3HG2 VAL 9 -2.974 4.373 -10.346 77 H THR 10 H THR 10 -1.163 0.122 -13.254 78 HA THR 10 HA THR 10 -1.186 0.953 -15.884 79 HB THR 10 HB THR 10 0.478 -0.616 -14.714 80 HG1 THR 10 HG1 THR 10 0.605 -0.039 -16.946 81 HG21 THR 10 1HG2 THR 10 -1.617 -2.292 -14.462 82 HG22 THR 10 2HG2 THR 10 0.061 -2.834 -14.509 83 HG23 THR 10 3HG2 THR 10 -0.927 -2.892 -15.969 84 H LYS 11 H LYS 11 -3.459 -1.039 -14.247 85 HA LYS 11 HA LYS 11 -4.511 -2.616 -16.256 86 HB2 LYS 11 2HB LYS 11 -5.905 -3.153 -14.600 87 HB3 LYS 11 3HB LYS 11 -5.277 -1.810 -13.653 88 HG2 LYS 11 2HG LYS 11 -6.950 -0.329 -14.619 89 HG3 LYS 11 3HG LYS 11 -7.569 -1.658 -15.602 90 HD2 LYS 11 2HD LYS 11 -7.397 -2.222 -12.723 91 HD3 LYS 11 3HD LYS 11 -8.544 -0.955 -13.164 92 HE2 LYS 11 2HE LYS 11 -9.985 -2.438 -13.994 93 HE3 LYS 11 3HE LYS 11 -8.728 -3.222 -14.950 94 HZ1 LYS 11 1HZ LYS 11 -9.952 -4.120 -12.577 95 HZ2 LYS 11 2HZ LYS 11 -8.295 -3.926 -12.298 96 HZ3 LYS 11 3HZ LYS 11 -8.830 -4.922 -13.557 97 H ARG 12 H ARG 12 -5.148 0.788 -15.549 98 HA ARG 12 HA ARG 12 -7.092 1.016 -17.672 99 HB2 ARG 12 2HB ARG 12 -7.589 3.062 -16.806 100 HB3 ARG 12 3HB ARG 12 -6.800 2.379 -15.390 101 HG2 ARG 12 2HG ARG 12 -4.656 3.421 -16.550 102 HG3 ARG 12 3HG ARG 12 -5.875 4.490 -17.249 103 HD2 ARG 12 2HD ARG 12 -6.086 3.992 -14.347 104 HD3 ARG 12 3HD ARG 12 -4.686 4.926 -14.874 105 HE ARG 12 HE ARG 12 -6.094 6.654 -15.498 106 HH11 ARG 12 1HH1 ARG 12 -7.936 3.846 -14.583 107 HH12 ARG 12 2HH1 ARG 12 -9.444 4.697 -14.513 108 HH21 ARG 12 1HH2 ARG 12 -8.072 7.786 -15.409 109 HH22 ARG 12 2HH2 ARG 12 -9.520 6.937 -14.984 110 H SER 13 H SER 13 -3.687 1.393 -17.295 111 HA SER 13 HA SER 13 -3.346 3.066 -19.624 112 HB2 SER 13 2HB SER 13 -1.677 2.092 -17.450 113 HB3 SER 13 3HB SER 13 -0.864 1.955 -19.009 114 HG SER 13 HG SER 13 -2.189 4.328 -18.251 115 H LEU 14 H LEU 14 -3.645 -0.275 -18.973 116 HA LEU 14 HA LEU 14 -2.414 -1.011 -21.531 117 HB2 LEU 14 2HB LEU 14 -2.548 -3.305 -20.747 118 HB3 LEU 14 3HB LEU 14 -1.711 -2.285 -19.579 119 HG LEU 14 HG LEU 14 -4.154 -2.190 -18.515 120 HD11 LEU 14 1HD1 LEU 14 -4.181 -5.026 -19.377 121 HD12 LEU 14 2HD1 LEU 14 -4.769 -3.817 -20.518 122 HD13 LEU 14 3HD1 LEU 14 -5.514 -3.962 -18.927 123 HD21 LEU 14 1HD2 LEU 14 -1.834 -3.983 -18.173 124 HD22 LEU 14 2HD2 LEU 14 -3.326 -4.471 -17.368 125 HD23 LEU 14 3HD2 LEU 14 -2.611 -2.895 -17.023 126 H SER 15 H SER 15 -5.467 -0.872 -19.850 127 HA SER 15 HA SER 15 -7.208 -2.468 -21.022 128 HB2 SER 15 2HB SER 15 -7.358 0.407 -20.341 129 HB3 SER 15 3HB SER 15 -8.626 -0.190 -21.412 130 HG SER 15 HG SER 15 -7.974 -1.644 -19.103 131 HA PRO 16 HA PRO 16 -7.400 -0.066 -25.211 132 HB2 PRO 16 2HB PRO 16 -5.516 1.841 -25.638 133 HB3 PRO 16 3HB PRO 16 -7.072 2.183 -24.874 134 HG2 PRO 16 2HG PRO 16 -4.397 1.738 -23.607 135 HG3 PRO 16 3HG PRO 16 -5.631 2.951 -23.219 136 HD2 PRO 16 2HD PRO 16 -5.307 0.688 -21.768 137 HD3 PRO 16 3HD PRO 16 -6.890 1.462 -21.990 138 H HIS 17 H HIS 17 -6.127 -2.382 -24.782 139 HA HIS 17 HA HIS 17 -3.941 -2.292 -26.731 140 HB2 HIS 17 2HB HIS 17 -2.497 -3.656 -25.448 141 HB3 HIS 17 3HB HIS 17 -3.070 -2.418 -24.335 142 HD1 HIS 17 HD1 HIS 17 -2.011 -5.300 -23.523 143 HD2 HIS 17 HD2 HIS 17 -5.988 -4.125 -23.783 144 HE1 HIS 17 HE1 HIS 17 -3.277 -6.878 -22.030 145 H ARG 18 H ARG 18 -3.305 -4.957 -26.804 146 HA ARG 18 HA ARG 18 -5.137 -6.060 -28.512 147 HB2 ARG 18 2HB ARG 18 -2.945 -7.150 -26.840 148 HB3 ARG 18 3HB ARG 18 -4.097 -8.317 -27.476 149 HG2 ARG 18 2HG ARG 18 -3.360 -8.096 -29.588 150 HG3 ARG 18 3HG ARG 18 -3.081 -6.361 -29.421 151 HD2 ARG 18 2HD ARG 18 -1.087 -6.966 -27.978 152 HD3 ARG 18 3HD ARG 18 -1.311 -8.625 -28.532 153 HE ARG 18 HE ARG 18 -1.188 -6.867 -30.740 154 HH11 ARG 18 1HH1 ARG 18 0.816 -8.324 -28.295 155 HH12 ARG 18 2HH1 ARG 18 2.253 -8.282 -29.262 156 HH21 ARG 18 1HH2 ARG 18 0.697 -6.807 -32.024 157 HH22 ARG 18 2HH2 ARG 18 2.184 -7.418 -31.383 158 HA PRO 19 HA PRO 19 -8.454 -6.804 -25.550 159 HB2 PRO 19 2HB PRO 19 -10.340 -7.268 -27.448 160 HB3 PRO 19 3HB PRO 19 -9.834 -5.642 -26.974 161 HG2 PRO 19 2HG PRO 19 -8.989 -7.276 -29.336 162 HG3 PRO 19 3HG PRO 19 -9.400 -5.553 -29.257 163 HD2 PRO 19 2HD PRO 19 -6.842 -6.440 -29.301 164 HD3 PRO 19 3HD PRO 19 -7.327 -4.967 -28.436 165 H ARG 20 H ARG 20 -6.768 -8.837 -27.584 166 HA ARG 20 HA ARG 20 -8.366 -11.134 -27.713 167 HB2 ARG 20 2HB ARG 20 -5.430 -11.458 -27.366 168 HB3 ARG 20 3HB ARG 20 -6.513 -12.201 -28.536 169 HG2 ARG 20 2HG ARG 20 -6.673 -9.846 -29.562 170 HG3 ARG 20 3HG ARG 20 -5.225 -9.503 -28.613 171 HD2 ARG 20 2HD ARG 20 -5.335 -11.936 -30.345 172 HD3 ARG 20 3HD ARG 20 -5.006 -10.360 -31.064 173 HE ARG 20 HE ARG 20 -3.267 -10.550 -28.960 174 HH11 ARG 20 1HH1 ARG 20 -3.947 -12.446 -31.799 175 HH12 ARG 20 2HH1 ARG 20 -2.324 -13.033 -31.954 176 HH21 ARG 20 1HH2 ARG 20 -1.127 -11.316 -29.154 177 HH22 ARG 20 2HH2 ARG 20 -0.722 -12.390 -30.449 178 H HIS 21 H HIS 21 -5.562 -10.697 -25.553 179 HA HIS 21 HA HIS 21 -6.658 -12.661 -23.721 180 HB2 HIS 21 2HB HIS 21 -4.533 -12.455 -22.538 181 HB3 HIS 21 3HB HIS 21 -4.251 -12.679 -24.261 182 HD1 HIS 21 HD1 HIS 21 -2.135 -11.397 -22.387 183 HD2 HIS 21 HD2 HIS 21 -4.852 -9.269 -24.701 184 HE1 HIS 21 HE1 HIS 21 -1.105 -9.126 -22.715 185 H SER 22 H SER 22 -6.778 -9.311 -24.127 186 HA SER 22 HA SER 22 -6.685 -8.224 -21.611 187 HB2 SER 22 2HB SER 22 -7.327 -7.227 -24.010 188 HB3 SER 22 3HB SER 22 -8.951 -7.355 -23.335 189 HG SER 22 HG SER 22 -7.585 -5.348 -22.963 190 H ARG 23 H ARG 23 -9.033 -10.404 -22.909 191 HA ARG 23 HA ARG 23 -11.170 -9.870 -21.144 192 HB2 ARG 23 2HB ARG 23 -10.424 -12.417 -22.592 193 HB3 ARG 23 3HB ARG 23 -11.953 -12.148 -21.766 194 HG2 ARG 23 2HG ARG 23 -11.585 -9.977 -23.524 195 HG3 ARG 23 3HG ARG 23 -11.194 -11.446 -24.422 196 HD2 ARG 23 2HD ARG 23 -13.431 -12.248 -23.158 197 HD3 ARG 23 3HD ARG 23 -13.767 -10.524 -23.306 198 HE ARG 23 HE ARG 23 -14.008 -10.792 -25.573 199 HH11 ARG 23 1HH1 ARG 23 -12.544 -13.643 -24.213 200 HH12 ARG 23 2HH1 ARG 23 -12.686 -14.570 -25.670 201 HH21 ARG 23 1HH2 ARG 23 -14.200 -12.002 -27.497 202 HH22 ARG 23 2HH2 ARG 23 -13.627 -13.634 -27.538 203 H LEU 24 H LEU 24 -8.247 -11.748 -20.837 204 HA LEU 24 HA LEU 24 -9.139 -12.849 -18.276 205 HB2 LEU 24 2HB LEU 24 -6.434 -13.435 -19.319 206 HB3 LEU 24 3HB LEU 24 -7.593 -14.493 -18.518 207 HG LEU 24 HG LEU 24 -7.963 -13.580 -21.358 208 HD11 LEU 24 1HD1 LEU 24 -6.235 -15.749 -20.266 209 HD12 LEU 24 2HD1 LEU 24 -5.961 -14.667 -21.632 210 HD13 LEU 24 3HD1 LEU 24 -7.095 -16.009 -21.784 211 HD21 LEU 24 1HD2 LEU 24 -9.034 -16.072 -21.077 212 HD22 LEU 24 2HD2 LEU 24 -9.933 -14.561 -20.937 213 HD23 LEU 24 3HD2 LEU 24 -9.332 -15.367 -19.488 214 H GLN 25 H GLN 25 -7.386 -10.248 -19.522 215 HA GLN 25 HA GLN 25 -5.674 -9.959 -17.184 216 HB2 GLN 25 2HB GLN 25 -4.344 -8.963 -18.672 217 HB3 GLN 25 3HB GLN 25 -5.604 -9.041 -19.896 218 HG2 GLN 25 2HG GLN 25 -4.992 -6.775 -19.699 219 HG3 GLN 25 3HG GLN 25 -6.557 -6.943 -18.905 220 HE21 GLN 25 1HE2 GLN 25 -6.507 -5.399 -17.402 221 HE22 GLN 25 2HE2 GLN 25 -5.302 -5.244 -16.174 222 H ARG 26 H ARG 26 -8.525 -8.511 -18.638 223 HA ARG 26 HA ARG 26 -8.785 -6.171 -17.232 224 HB2 ARG 26 2HB ARG 26 -10.936 -6.130 -17.973 225 HB3 ARG 26 3HB ARG 26 -10.361 -7.461 -18.968 226 HG2 ARG 26 2HG ARG 26 -12.250 -8.411 -18.155 227 HG3 ARG 26 3HG ARG 26 -11.137 -8.875 -16.866 228 HD2 ARG 26 2HD ARG 26 -12.622 -7.929 -15.486 229 HD3 ARG 26 3HD ARG 26 -11.969 -6.395 -16.059 230 HE ARG 26 HE ARG 26 -13.970 -7.202 -17.831 231 HH11 ARG 26 1HH1 ARG 26 -13.632 -6.172 -14.522 232 HH12 ARG 26 2HH1 ARG 26 -15.218 -5.481 -14.438 233 HH21 ARG 26 1HH2 ARG 26 -16.061 -6.295 -17.732 234 HH22 ARG 26 2HH2 ARG 26 -16.600 -5.553 -16.264 Start of MODEL 3 1 H1 TYR 1 H TYR 1 4.944 -0.352 -0.696 2 HA TYR 1 HA TYR 1 3.132 -1.732 -2.557 3 HB2 TYR 1 2HB TYR 1 1.225 -1.072 -1.111 4 HB3 TYR 1 3HB TYR 1 2.318 -2.205 -0.324 5 HD1 TYR 1 HD1 TYR 1 3.862 -1.399 1.448 6 HD2 TYR 1 HD2 TYR 1 0.878 1.120 -0.240 7 HE1 TYR 1 HE1 TYR 1 4.094 0.141 3.351 8 HE2 TYR 1 HE2 TYR 1 1.102 2.667 1.658 9 HH TYR 1 HH TYR 1 2.182 3.129 3.540 10 H TYR 2 H TYR 2 4.943 0.479 -3.006 11 HA TYR 2 HA TYR 2 3.127 2.760 -3.302 12 HB2 TYR 2 2HB TYR 2 5.598 3.584 -4.217 13 HB3 TYR 2 3HB TYR 2 4.962 3.848 -2.598 14 HD1 TYR 2 HD1 TYR 2 6.015 2.896 -0.730 15 HD2 TYR 2 HD2 TYR 2 7.008 1.503 -4.626 16 HE1 TYR 2 HE1 TYR 2 7.868 1.586 0.217 17 HE2 TYR 2 HE2 TYR 2 8.864 0.188 -3.689 18 HH TYR 2 HH TYR 2 9.222 -0.367 -0.351 19 H HIS 3 H HIS 3 5.157 0.557 -5.153 20 HA HIS 3 HA HIS 3 5.065 1.702 -7.657 21 HB2 HIS 3 2HB HIS 3 5.611 -0.410 -8.538 22 HB3 HIS 3 3HB HIS 3 6.247 -0.448 -6.896 23 HD1 HIS 3 HD1 HIS 3 3.850 -1.267 -5.276 24 HD2 HIS 3 HD2 HIS 3 4.733 -2.928 -8.980 25 HE1 HIS 3 HE1 HIS 3 2.694 -3.500 -5.304 26 H PHE 4 H PHE 4 2.501 0.278 -5.849 27 HA PHE 4 HA PHE 4 0.743 -0.472 -7.886 28 HB2 PHE 4 2HB PHE 4 0.596 -0.740 -5.279 29 HB3 PHE 4 3HB PHE 4 -0.285 0.781 -5.367 30 HD1 PHE 4 HD1 PHE 4 -2.506 0.877 -6.204 31 HD2 PHE 4 HD2 PHE 4 -0.290 -2.752 -6.390 32 HE1 PHE 4 HE1 PHE 4 -4.564 -0.347 -6.769 33 HE2 PHE 4 HE2 PHE 4 -2.345 -3.982 -6.956 34 HZ PHE 4 HZ PHE 4 -4.485 -2.779 -7.147 35 H TRP 5 H TRP 5 1.848 2.610 -6.992 36 HA TRP 5 HA TRP 5 -0.405 4.178 -7.676 37 HB2 TRP 5 2HB TRP 5 1.044 6.051 -7.570 38 HB3 TRP 5 3HB TRP 5 1.655 4.913 -6.372 39 HD1 TRP 5 HD1 TRP 5 3.464 3.056 -8.073 40 HE1 TRP 5 HE1 TRP 5 5.598 3.949 -9.201 41 HE3 TRP 5 HE3 TRP 5 2.297 8.032 -8.195 42 HZ2 TRP 5 HZ2 TRP 5 6.649 6.434 -10.031 43 HZ3 TRP 5 HZ3 TRP 5 3.921 9.601 -9.172 44 HH2 TRP 5 HH2 TRP 5 6.052 8.816 -10.070 45 H HIS 6 H HIS 6 2.255 2.845 -9.542 46 HA HIS 6 HA HIS 6 1.074 3.996 -11.982 47 HB2 HIS 6 2HB HIS 6 3.835 3.619 -11.092 48 HB3 HIS 6 3HB HIS 6 3.545 3.008 -12.719 49 HD1 HIS 6 HD1 HIS 6 5.003 4.910 -13.716 50 HD2 HIS 6 HD2 HIS 6 1.646 6.225 -11.651 51 HE1 HIS 6 HE1 HIS 6 4.743 7.335 -14.330 52 H ARG 7 H ARG 7 2.348 1.053 -10.515 53 HA ARG 7 HA ARG 7 1.898 -0.603 -12.788 54 HB2 ARG 7 2HB ARG 7 2.140 -1.427 -9.890 55 HB3 ARG 7 3HB ARG 7 2.357 -2.461 -11.296 56 HG2 ARG 7 2HG ARG 7 4.100 -0.181 -11.450 57 HG3 ARG 7 3HG ARG 7 4.315 -1.030 -9.918 58 HD2 ARG 7 2HD ARG 7 5.260 -2.808 -10.904 59 HD3 ARG 7 3HD ARG 7 4.096 -2.806 -12.228 60 HE ARG 7 HE ARG 7 5.634 -1.704 -13.498 61 HH11 ARG 7 1HH1 ARG 7 6.442 -1.256 -10.141 62 HH12 ARG 7 2HH1 ARG 7 7.923 -0.420 -10.475 63 HH21 ARG 7 1HH2 ARG 7 7.581 -0.606 -13.949 64 HH22 ARG 7 2HH2 ARG 7 8.569 -0.050 -12.641 65 H GLY 8 H GLY 8 0.270 -0.659 -9.607 66 HA2 GLY 8 2HA GLY 8 -1.898 -2.224 -10.400 67 HA3 GLY 8 3HA GLY 8 -1.902 -1.122 -9.031 68 H VAL 9 H VAL 9 -1.247 1.087 -11.057 69 HA VAL 9 HA VAL 9 -4.034 1.698 -11.651 70 HB VAL 9 HB VAL 9 -1.591 3.444 -11.985 71 HG11 VAL 9 1HG1 VAL 9 -3.845 5.021 -11.615 72 HG12 VAL 9 2HG1 VAL 9 -2.979 4.756 -13.130 73 HG13 VAL 9 3HG1 VAL 9 -4.372 3.754 -12.722 74 HG21 VAL 9 1HG2 VAL 9 -2.651 4.566 -9.913 75 HG22 VAL 9 2HG2 VAL 9 -3.468 3.019 -9.689 76 HG23 VAL 9 3HG2 VAL 9 -1.706 3.094 -9.689 77 H THR 10 H THR 10 -1.324 0.438 -13.227 78 HA THR 10 HA THR 10 -1.555 1.499 -15.807 79 HB THR 10 HB THR 10 0.267 -0.068 -14.805 80 HG1 THR 10 HG1 THR 10 0.536 -0.910 -17.108 81 HG21 THR 10 1HG2 THR 10 -1.695 -1.884 -14.663 82 HG22 THR 10 2HG2 THR 10 -0.004 -2.326 -14.903 83 HG23 THR 10 3HG2 THR 10 -1.099 -2.244 -16.283 84 H LYS 11 H LYS 11 -3.688 -0.481 -14.088 85 HA LYS 11 HA LYS 11 -4.779 -2.187 -15.959 86 HB2 LYS 11 2HB LYS 11 -6.140 -2.604 -14.242 87 HB3 LYS 11 3HB LYS 11 -5.502 -1.192 -13.409 88 HG2 LYS 11 2HG LYS 11 -7.198 0.208 -14.444 89 HG3 LYS 11 3HG LYS 11 -7.823 -1.186 -15.328 90 HD2 LYS 11 2HD LYS 11 -7.612 -1.570 -12.425 91 HD3 LYS 11 3HD LYS 11 -8.759 -0.323 -12.921 92 HE2 LYS 11 2HE LYS 11 -8.793 -2.955 -14.319 93 HE3 LYS 11 3HE LYS 11 -9.492 -2.841 -12.705 94 HZ1 LYS 11 1HZ LYS 11 -10.647 -0.757 -13.792 95 HZ2 LYS 11 2HZ LYS 11 -11.300 -2.310 -13.942 96 HZ3 LYS 11 3HZ LYS 11 -10.401 -1.645 -15.211 97 H ARG 12 H ARG 12 -5.440 1.254 -15.471 98 HA ARG 12 HA ARG 12 -7.383 1.311 -17.613 99 HB2 ARG 12 2HB ARG 12 -7.278 3.825 -17.149 100 HB3 ARG 12 3HB ARG 12 -7.892 2.794 -15.863 101 HG2 ARG 12 2HG ARG 12 -6.265 3.391 -14.467 102 HG3 ARG 12 3HG ARG 12 -5.019 3.193 -15.701 103 HD2 ARG 12 2HD ARG 12 -5.147 5.506 -14.905 104 HD3 ARG 12 3HD ARG 12 -5.550 5.381 -16.617 105 HE ARG 12 HE ARG 12 -7.861 5.278 -14.937 106 HH11 ARG 12 1HH1 ARG 12 -5.565 7.413 -16.452 107 HH12 ARG 12 2HH1 ARG 12 -6.649 8.764 -16.489 108 HH21 ARG 12 1HH2 ARG 12 -9.297 7.049 -14.981 109 HH22 ARG 12 2HH2 ARG 12 -8.771 8.556 -15.651 110 H SER 13 H SER 13 -4.011 1.586 -17.310 111 HA SER 13 HA SER 13 -3.685 3.221 -19.694 112 HB2 SER 13 2HB SER 13 -2.064 3.727 -18.064 113 HB3 SER 13 3HB SER 13 -1.775 2.026 -17.695 114 HG SER 13 HG SER 13 -0.181 3.215 -19.068 115 H LEU 14 H LEU 14 -3.939 -0.071 -18.856 116 HA LEU 14 HA LEU 14 -2.605 -0.953 -21.310 117 HB2 LEU 14 2HB LEU 14 -2.780 -3.194 -20.406 118 HB3 LEU 14 3HB LEU 14 -2.019 -2.109 -19.244 119 HG LEU 14 HG LEU 14 -4.475 -1.956 -18.292 120 HD11 LEU 14 1HD1 LEU 14 -5.946 -3.512 -18.918 121 HD12 LEU 14 2HD1 LEU 14 -4.729 -4.787 -18.934 122 HD13 LEU 14 3HD1 LEU 14 -4.918 -3.732 -20.334 123 HD21 LEU 14 1HD2 LEU 14 -2.986 -2.711 -16.754 124 HD22 LEU 14 2HD2 LEU 14 -2.284 -3.901 -17.851 125 HD23 LEU 14 3HD2 LEU 14 -3.828 -4.229 -17.062 126 H SER 15 H SER 15 -5.741 -0.780 -19.768 127 HA SER 15 HA SER 15 -7.408 -2.426 -20.978 128 HB2 SER 15 2HB SER 15 -8.490 0.195 -21.508 129 HB3 SER 15 3HB SER 15 -8.963 -0.974 -20.274 130 HG SER 15 HG SER 15 -7.358 -0.136 -18.929 131 HA PRO 16 HA PRO 16 -7.442 -0.122 -25.226 132 HB2 PRO 16 2HB PRO 16 -5.562 1.798 -25.615 133 HB3 PRO 16 3HB PRO 16 -7.155 2.138 -24.928 134 HG2 PRO 16 2HG PRO 16 -4.534 1.755 -23.534 135 HG3 PRO 16 3HG PRO 16 -5.797 2.962 -23.229 136 HD2 PRO 16 2HD PRO 16 -5.513 0.736 -21.713 137 HD3 PRO 16 3HD PRO 16 -7.092 1.485 -22.022 138 H HIS 17 H HIS 17 -6.174 -2.413 -24.705 139 HA HIS 17 HA HIS 17 -3.917 -2.349 -26.568 140 HB2 HIS 17 2HB HIS 17 -2.481 -3.622 -25.191 141 HB3 HIS 17 3HB HIS 17 -3.121 -2.363 -24.139 142 HD1 HIS 17 HD1 HIS 17 -2.010 -5.168 -23.175 143 HD2 HIS 17 HD2 HIS 17 -6.011 -4.149 -23.639 144 HE1 HIS 17 HE1 HIS 17 -3.282 -6.734 -21.673 145 H ARG 18 H ARG 18 -3.223 -4.990 -26.540 146 HA ARG 18 HA ARG 18 -5.002 -6.197 -28.238 147 HB2 ARG 18 2HB ARG 18 -2.779 -7.149 -26.534 148 HB3 ARG 18 3HB ARG 18 -3.900 -8.385 -27.091 149 HG2 ARG 18 2HG ARG 18 -3.102 -8.327 -29.170 150 HG3 ARG 18 3HG ARG 18 -3.069 -6.563 -29.204 151 HD2 ARG 18 2HD ARG 18 -1.035 -8.177 -27.692 152 HD3 ARG 18 3HD ARG 18 -0.836 -7.780 -29.398 153 HE ARG 18 HE ARG 18 -1.384 -5.415 -28.022 154 HH11 ARG 18 1HH1 ARG 18 1.113 -7.833 -28.214 155 HH12 ARG 18 2HH1 ARG 18 2.387 -6.737 -27.791 156 HH21 ARG 18 1HH2 ARG 18 0.284 -3.963 -27.464 157 HH22 ARG 18 2HH2 ARG 18 1.914 -4.537 -27.363 158 HA PRO 19 HA PRO 19 -8.328 -6.953 -25.291 159 HB2 PRO 19 2HB PRO 19 -10.174 -7.544 -27.192 160 HB3 PRO 19 3HB PRO 19 -9.727 -5.887 -26.769 161 HG2 PRO 19 2HG PRO 19 -8.801 -7.571 -29.064 162 HG3 PRO 19 3HG PRO 19 -9.269 -5.860 -29.048 163 HD2 PRO 19 2HD PRO 19 -6.683 -6.664 -29.034 164 HD3 PRO 19 3HD PRO 19 -7.226 -5.179 -28.225 165 H ARG 20 H ARG 20 -6.551 -8.998 -27.235 166 HA ARG 20 HA ARG 20 -8.070 -11.349 -27.309 167 HB2 ARG 20 2HB ARG 20 -5.132 -11.566 -26.900 168 HB3 ARG 20 3HB ARG 20 -6.169 -12.380 -28.064 169 HG2 ARG 20 2HG ARG 20 -6.382 -10.070 -29.173 170 HG3 ARG 20 3HG ARG 20 -4.969 -9.644 -28.205 171 HD2 ARG 20 2HD ARG 20 -4.013 -10.368 -30.183 172 HD3 ARG 20 3HD ARG 20 -3.954 -11.818 -29.182 173 HE ARG 20 HE ARG 20 -6.324 -12.002 -30.531 174 HH11 ARG 20 1HH1 ARG 20 -2.982 -11.639 -31.439 175 HH12 ARG 20 2HH1 ARG 20 -3.164 -12.480 -32.942 176 HH21 ARG 20 1HH2 ARG 20 -6.576 -13.111 -32.509 177 HH22 ARG 20 2HH2 ARG 20 -5.209 -13.316 -33.551 178 H HIS 21 H HIS 21 -5.322 -10.745 -25.115 179 HA HIS 21 HA HIS 21 -6.384 -12.684 -23.238 180 HB2 HIS 21 2HB HIS 21 -4.293 -12.361 -22.023 181 HB3 HIS 21 3HB HIS 21 -3.968 -12.632 -23.733 182 HD1 HIS 21 HD1 HIS 21 -1.935 -11.212 -21.866 183 HD2 HIS 21 HD2 HIS 21 -4.684 -9.262 -24.296 184 HE1 HIS 21 HE1 HIS 21 -0.982 -8.917 -22.251 185 H SER 22 H SER 22 -6.615 -9.355 -23.760 186 HA SER 22 HA SER 22 -6.616 -8.193 -21.271 187 HB2 SER 22 2HB SER 22 -7.200 -7.269 -23.704 188 HB3 SER 22 3HB SER 22 -8.847 -7.448 -23.102 189 HG SER 22 HG SER 22 -8.530 -5.866 -21.721 190 H ARG 23 H ARG 23 -8.854 -10.483 -22.565 191 HA ARG 23 HA ARG 23 -11.038 -9.951 -20.833 192 HB2 ARG 23 2HB ARG 23 -10.226 -12.294 -22.526 193 HB3 ARG 23 3HB ARG 23 -11.594 -12.418 -21.428 194 HG2 ARG 23 2HG ARG 23 -12.707 -10.588 -22.557 195 HG3 ARG 23 3HG ARG 23 -11.313 -10.372 -23.618 196 HD2 ARG 23 2HD ARG 23 -13.062 -12.824 -23.453 197 HD3 ARG 23 3HD ARG 23 -13.087 -11.617 -24.738 198 HE ARG 23 HE ARG 23 -10.509 -12.484 -24.698 199 HH11 ARG 23 1HH1 ARG 23 -13.605 -14.054 -24.971 200 HH12 ARG 23 2HH1 ARG 23 -13.003 -15.361 -25.936 201 HH21 ARG 23 1HH2 ARG 23 -9.705 -14.199 -25.969 202 HH22 ARG 23 2HH2 ARG 23 -10.785 -15.443 -26.503 203 H LEU 24 H LEU 24 -8.092 -11.777 -20.510 204 HA LEU 24 HA LEU 24 -9.000 -12.942 -17.983 205 HB2 LEU 24 2HB LEU 24 -6.266 -13.447 -18.995 206 HB3 LEU 24 3HB LEU 24 -7.409 -14.544 -18.223 207 HG LEU 24 HG LEU 24 -7.769 -13.601 -21.055 208 HD11 LEU 24 1HD1 LEU 24 -6.830 -15.998 -21.506 209 HD12 LEU 24 2HD1 LEU 24 -5.997 -15.741 -19.974 210 HD13 LEU 24 3HD1 LEU 24 -5.734 -14.629 -21.318 211 HD21 LEU 24 1HD2 LEU 24 -9.459 -14.921 -19.380 212 HD22 LEU 24 2HD2 LEU 24 -8.651 -16.261 -20.193 213 HD23 LEU 24 3HD2 LEU 24 -9.493 -15.034 -21.140 214 H GLN 25 H GLN 25 -7.269 -10.290 -19.165 215 HA GLN 25 HA GLN 25 -5.602 -9.999 -16.798 216 HB2 GLN 25 2HB GLN 25 -4.284 -8.957 -18.266 217 HB3 GLN 25 3HB GLN 25 -5.545 -9.007 -19.491 218 HG2 GLN 25 2HG GLN 25 -4.935 -6.741 -19.202 219 HG3 GLN 25 3HG GLN 25 -6.517 -6.952 -18.453 220 HE21 GLN 25 1HE2 GLN 25 -6.518 -5.464 -16.893 221 HE22 GLN 25 2HE2 GLN 25 -5.344 -5.345 -15.631 222 H ARG 26 H ARG 26 -8.451 -8.556 -18.274 223 HA ARG 26 HA ARG 26 -8.767 -6.278 -16.762 224 HB2 ARG 26 2HB ARG 26 -10.666 -6.175 -17.928 225 HB3 ARG 26 3HB ARG 26 -10.362 -7.807 -18.508 226 HG2 ARG 26 2HG ARG 26 -11.575 -8.714 -16.588 227 HG3 ARG 26 3HG ARG 26 -11.886 -7.074 -16.017 228 HD2 ARG 26 2HD ARG 26 -13.672 -6.931 -17.328 229 HD3 ARG 26 3HD ARG 26 -12.679 -7.260 -18.747 230 HE ARG 26 HE ARG 26 -13.164 -9.697 -17.514 231 HH11 ARG 26 1HH1 ARG 26 -14.994 -7.165 -19.050 232 HH12 ARG 26 2HH1 ARG 26 -16.248 -8.226 -19.601 233 HH21 ARG 26 1HH2 ARG 26 -14.809 -11.104 -18.233 234 HH22 ARG 26 2HH2 ARG 26 -16.142 -10.467 -19.135 Start of MODEL 4 1 H1 TYR 1 H TYR 1 4.011 -1.390 -2.808 2 HA TYR 1 HA TYR 1 1.602 -0.811 -1.236 3 HB2 TYR 1 2HB TYR 1 4.509 -0.112 -0.827 4 HB3 TYR 1 3HB TYR 1 3.216 0.590 0.140 5 HD1 TYR 1 HD1 TYR 1 2.731 -0.422 2.153 6 HD2 TYR 1 HD2 TYR 1 4.402 -2.781 -0.969 7 HE1 TYR 1 HE1 TYR 1 2.804 -2.361 3.665 8 HE2 TYR 1 HE2 TYR 1 4.479 -4.726 0.534 9 HH TYR 1 HH TYR 1 3.669 -5.555 2.515 10 H TYR 2 H TYR 2 4.246 1.029 -2.775 11 HA TYR 2 HA TYR 2 2.380 3.251 -3.190 12 HB2 TYR 2 2HB TYR 2 4.849 4.144 -4.021 13 HB3 TYR 2 3HB TYR 2 4.159 4.391 -2.421 14 HD1 TYR 2 HD1 TYR 2 5.211 3.507 -0.525 15 HD2 TYR 2 HD2 TYR 2 6.318 2.082 -4.378 16 HE1 TYR 2 HE1 TYR 2 7.080 2.262 0.479 17 HE2 TYR 2 HE2 TYR 2 8.189 0.833 -3.385 18 HH TYR 2 HH TYR 2 9.236 0.263 -1.516 19 H HIS 3 H HIS 3 4.554 1.080 -4.916 20 HA HIS 3 HA HIS 3 4.525 2.171 -7.444 21 HB2 HIS 3 2HB HIS 3 5.008 -0.037 -8.289 22 HB3 HIS 3 3HB HIS 3 5.825 0.161 -6.741 23 HD1 HIS 3 HD1 HIS 3 3.084 -1.749 -8.408 24 HD2 HIS 3 HD2 HIS 3 4.888 -1.486 -4.675 25 HE1 HIS 3 HE1 HIS 3 2.256 -3.744 -7.119 26 H PHE 4 H PHE 4 1.937 0.690 -5.712 27 HA PHE 4 HA PHE 4 0.286 -0.150 -7.799 28 HB2 PHE 4 2HB PHE 4 -0.290 0.846 -5.018 29 HB3 PHE 4 3HB PHE 4 -1.592 0.386 -6.110 30 HD1 PHE 4 HD1 PHE 4 0.275 -0.746 -3.485 31 HD2 PHE 4 HD2 PHE 4 -0.990 -1.981 -7.357 32 HE1 PHE 4 HE1 PHE 4 0.562 -3.099 -2.825 33 HE2 PHE 4 HE2 PHE 4 -0.706 -4.336 -6.703 34 HZ PHE 4 HZ PHE 4 0.070 -4.897 -4.434 35 H TRP 5 H TRP 5 1.255 2.984 -6.924 36 HA TRP 5 HA TRP 5 -1.016 4.464 -7.733 37 HB2 TRP 5 2HB TRP 5 0.366 6.385 -7.603 38 HB3 TRP 5 3HB TRP 5 0.965 5.289 -6.361 39 HD1 TRP 5 HD1 TRP 5 2.904 3.466 -7.946 40 HE1 TRP 5 HE1 TRP 5 5.051 4.410 -9.008 41 HE3 TRP 5 HE3 TRP 5 1.572 8.394 -8.225 42 HZ2 TRP 5 HZ2 TRP 5 6.047 6.912 -9.851 43 HZ3 TRP 5 HZ3 TRP 5 3.180 9.998 -9.172 44 HH2 TRP 5 HH2 TRP 5 5.371 9.271 -9.967 45 H HIS 6 H HIS 6 1.763 3.182 -9.460 46 HA HIS 6 HA HIS 6 0.647 4.245 -11.970 47 HB2 HIS 6 2HB HIS 6 3.331 4.160 -10.938 48 HB3 HIS 6 3HB HIS 6 3.245 3.241 -12.438 49 HD1 HIS 6 HD1 HIS 6 2.196 6.677 -11.178 50 HD2 HIS 6 HD2 HIS 6 3.500 4.787 -14.641 51 HE1 HIS 6 HE1 HIS 6 2.453 8.505 -12.886 52 H ARG 7 H ARG 7 1.960 1.380 -10.388 53 HA ARG 7 HA ARG 7 1.671 -0.338 -12.641 54 HB2 ARG 7 2HB ARG 7 1.798 -1.100 -9.718 55 HB3 ARG 7 3HB ARG 7 2.127 -2.147 -11.092 56 HG2 ARG 7 2HG ARG 7 3.737 0.269 -10.293 57 HG3 ARG 7 3HG ARG 7 4.182 -1.416 -10.014 58 HD2 ARG 7 2HD ARG 7 3.623 -1.297 -12.727 59 HD3 ARG 7 3HD ARG 7 4.468 0.214 -12.396 60 HE ARG 7 HE ARG 7 5.920 -1.796 -11.165 61 HH11 ARG 7 1HH1 ARG 7 4.958 -0.923 -14.395 62 HH12 ARG 7 2HH1 ARG 7 6.353 -1.629 -15.142 63 HH21 ARG 7 1HH2 ARG 7 7.761 -2.730 -12.136 64 HH22 ARG 7 2HH2 ARG 7 7.946 -2.657 -13.856 65 H GLY 8 H GLY 8 -0.103 -0.387 -9.539 66 HA2 GLY 8 2HA GLY 8 -2.178 -2.041 -10.403 67 HA3 GLY 8 3HA GLY 8 -2.283 -0.916 -9.057 68 H VAL 9 H VAL 9 -1.606 1.277 -11.093 69 HA VAL 9 HA VAL 9 -4.381 1.784 -11.826 70 HB VAL 9 HB VAL 9 -1.984 3.604 -12.083 71 HG11 VAL 9 1HG1 VAL 9 -3.360 4.850 -13.313 72 HG12 VAL 9 2HG1 VAL 9 -4.737 3.807 -12.951 73 HG13 VAL 9 3HG1 VAL 9 -4.302 5.112 -11.846 74 HG21 VAL 9 1HG2 VAL 9 -3.174 4.727 -10.083 75 HG22 VAL 9 2HG2 VAL 9 -3.948 3.157 -9.865 76 HG23 VAL 9 3HG2 VAL 9 -2.191 3.293 -9.789 77 H THR 10 H THR 10 -1.564 0.583 -13.251 78 HA THR 10 HA THR 10 -1.691 1.588 -15.856 79 HB THR 10 HB THR 10 0.106 0.072 -14.748 80 HG1 THR 10 HG1 THR 10 0.868 0.218 -16.710 81 HG21 THR 10 1HG2 THR 10 -1.846 -1.770 -14.660 82 HG22 THR 10 2HG2 THR 10 -0.136 -2.186 -14.776 83 HG23 THR 10 3HG2 THR 10 -1.140 -2.169 -16.226 84 H LYS 11 H LYS 11 -3.866 -0.418 -14.211 85 HA LYS 11 HA LYS 11 -4.841 -2.157 -16.113 86 HB2 LYS 11 2HB LYS 11 -6.274 -2.585 -14.459 87 HB3 LYS 11 3HB LYS 11 -5.695 -1.160 -13.607 88 HG2 LYS 11 2HG LYS 11 -7.364 0.209 -14.728 89 HG3 LYS 11 3HG LYS 11 -7.930 -1.202 -15.626 90 HD2 LYS 11 2HD LYS 11 -8.712 -2.252 -13.638 91 HD3 LYS 11 3HD LYS 11 -7.907 -1.059 -12.616 92 HE2 LYS 11 2HE LYS 11 -9.404 0.667 -13.366 93 HE3 LYS 11 3HE LYS 11 -10.126 -0.416 -14.554 94 HZ1 LYS 11 1HZ LYS 11 -11.324 -1.499 -12.980 95 HZ2 LYS 11 2HZ LYS 11 -11.228 0.008 -12.219 96 HZ3 LYS 11 3HZ LYS 11 -10.190 -1.243 -11.751 97 H ARG 12 H ARG 12 -5.576 1.276 -15.692 98 HA ARG 12 HA ARG 12 -7.432 1.282 -17.911 99 HB2 ARG 12 2HB ARG 12 -7.364 3.808 -17.476 100 HB3 ARG 12 3HB ARG 12 -8.032 2.784 -16.211 101 HG2 ARG 12 2HG ARG 12 -6.445 3.356 -14.747 102 HG3 ARG 12 3HG ARG 12 -5.161 3.250 -15.954 103 HD2 ARG 12 2HD ARG 12 -5.475 5.535 -15.044 104 HD3 ARG 12 3HD ARG 12 -5.693 5.439 -16.791 105 HE ARG 12 HE ARG 12 -8.146 5.187 -15.325 106 HH11 ARG 12 1HH1 ARG 12 -5.855 7.429 -16.682 107 HH12 ARG 12 2HH1 ARG 12 -7.006 8.716 -16.833 108 HH21 ARG 12 1HH2 ARG 12 -9.671 6.873 -15.519 109 HH22 ARG 12 2HH2 ARG 12 -9.176 8.398 -16.171 110 H SER 13 H SER 13 -4.072 1.678 -17.447 111 HA SER 13 HA SER 13 -3.668 3.271 -19.836 112 HB2 SER 13 2HB SER 13 -2.107 2.561 -17.513 113 HB3 SER 13 3HB SER 13 -1.197 2.227 -18.987 114 HG SER 13 HG SER 13 -0.851 4.357 -18.381 115 H LEU 14 H LEU 14 -3.925 -0.025 -19.002 116 HA LEU 14 HA LEU 14 -2.516 -0.892 -21.420 117 HB2 LEU 14 2HB LEU 14 -2.684 -3.137 -20.513 118 HB3 LEU 14 3HB LEU 14 -1.950 -2.038 -19.347 119 HG LEU 14 HG LEU 14 -4.441 -1.911 -18.450 120 HD11 LEU 14 1HD1 LEU 14 -5.837 -3.576 -19.004 121 HD12 LEU 14 2HD1 LEU 14 -4.544 -4.771 -19.091 122 HD13 LEU 14 3HD1 LEU 14 -4.840 -3.693 -20.455 123 HD21 LEU 14 1HD2 LEU 14 -2.988 -2.585 -16.850 124 HD22 LEU 14 2HD2 LEU 14 -2.189 -3.749 -17.907 125 HD23 LEU 14 3HD2 LEU 14 -3.739 -4.150 -17.166 126 H SER 15 H SER 15 -5.686 -0.729 -19.962 127 HA SER 15 HA SER 15 -7.314 -2.407 -21.178 128 HB2 SER 15 2HB SER 15 -8.476 0.115 -21.814 129 HB3 SER 15 3HB SER 15 -8.838 -0.939 -20.447 130 HG SER 15 HG SER 15 -8.058 1.294 -20.002 131 HA PRO 16 HA PRO 16 -7.253 -0.209 -25.480 132 HB2 PRO 16 2HB PRO 16 -5.387 1.725 -25.865 133 HB3 PRO 16 3HB PRO 16 -7.002 2.061 -25.230 134 HG2 PRO 16 2HG PRO 16 -4.415 1.745 -23.757 135 HG3 PRO 16 3HG PRO 16 -5.701 2.942 -23.516 136 HD2 PRO 16 2HD PRO 16 -5.430 0.758 -21.939 137 HD3 PRO 16 3HD PRO 16 -7.010 1.479 -22.308 138 H HIS 17 H HIS 17 -5.973 -2.471 -24.870 139 HA HIS 17 HA HIS 17 -3.663 -2.419 -26.668 140 HB2 HIS 17 2HB HIS 17 -2.259 -3.653 -25.223 141 HB3 HIS 17 3HB HIS 17 -2.945 -2.383 -24.214 142 HD1 HIS 17 HD1 HIS 17 -1.840 -5.165 -23.173 143 HD2 HIS 17 HD2 HIS 17 -5.832 -4.182 -23.769 144 HE1 HIS 17 HE1 HIS 17 -3.144 -6.716 -21.684 145 H ARG 18 H ARG 18 -2.946 -5.053 -26.569 146 HA ARG 18 HA ARG 18 -4.658 -6.307 -28.302 147 HB2 ARG 18 2HB ARG 18 -2.491 -7.216 -26.501 148 HB3 ARG 18 3HB ARG 18 -3.577 -8.465 -27.093 149 HG2 ARG 18 2HG ARG 18 -2.861 -8.269 -29.241 150 HG3 ARG 18 3HG ARG 18 -2.480 -6.554 -29.074 151 HD2 ARG 18 2HD ARG 18 -0.424 -6.977 -28.087 152 HD3 ARG 18 3HD ARG 18 -0.888 -8.604 -27.589 153 HE ARG 18 HE ARG 18 -0.791 -8.268 -30.437 154 HH11 ARG 18 1HH1 ARG 18 1.073 -8.967 -27.582 155 HH12 ARG 18 2HH1 ARG 18 2.307 -9.829 -28.440 156 HH21 ARG 18 1HH2 ARG 18 0.827 -9.400 -31.579 157 HH22 ARG 18 2HH2 ARG 18 2.166 -10.074 -30.714 158 HA PRO 19 HA PRO 19 -8.071 -7.040 -25.448 159 HB2 PRO 19 2HB PRO 19 -9.850 -7.680 -27.396 160 HB3 PRO 19 3HB PRO 19 -9.431 -6.012 -26.988 161 HG2 PRO 19 2HG PRO 19 -8.418 -7.727 -29.223 162 HG3 PRO 19 3HG PRO 19 -8.900 -6.021 -29.252 163 HD2 PRO 19 2HD PRO 19 -6.310 -6.801 -29.141 164 HD3 PRO 19 3HD PRO 19 -6.891 -5.308 -28.377 165 H ARG 20 H ARG 20 -6.217 -9.103 -27.301 166 HA ARG 20 HA ARG 20 -7.716 -11.468 -27.377 167 HB2 ARG 20 2HB ARG 20 -4.789 -11.654 -26.886 168 HB3 ARG 20 3HB ARG 20 -5.787 -12.495 -28.064 169 HG2 ARG 20 2HG ARG 20 -5.987 -10.205 -29.216 170 HG3 ARG 20 3HG ARG 20 -4.606 -9.751 -28.217 171 HD2 ARG 20 2HD ARG 20 -3.171 -11.089 -29.354 172 HD3 ARG 20 3HD ARG 20 -4.398 -12.315 -29.672 173 HE ARG 20 HE ARG 20 -5.028 -10.038 -31.166 174 HH11 ARG 20 1HH1 ARG 20 -2.571 -12.500 -31.003 175 HH12 ARG 20 2HH1 ARG 20 -2.199 -12.423 -32.694 176 HH21 ARG 20 1HH2 ARG 20 -4.547 -9.928 -33.393 177 HH22 ARG 20 2HH2 ARG 20 -3.323 -10.960 -34.052 178 H HIS 21 H HIS 21 -5.034 -10.801 -25.121 179 HA HIS 21 HA HIS 21 -6.129 -12.716 -23.239 180 HB2 HIS 21 2HB HIS 21 -4.074 -12.356 -21.975 181 HB3 HIS 21 3HB HIS 21 -3.700 -12.649 -23.671 182 HD1 HIS 21 HD1 HIS 21 -1.737 -11.179 -21.764 183 HD2 HIS 21 HD2 HIS 21 -4.427 -9.297 -24.311 184 HE1 HIS 21 HE1 HIS 21 -0.795 -8.881 -22.159 185 H SER 22 H SER 22 -6.379 -9.401 -23.827 186 HA SER 22 HA SER 22 -6.455 -8.192 -21.363 187 HB2 SER 22 2HB SER 22 -6.988 -7.319 -23.824 188 HB3 SER 22 3HB SER 22 -8.649 -7.513 -23.265 189 HG SER 22 HG SER 22 -8.344 -5.985 -21.765 190 H ARG 23 H ARG 23 -8.639 -10.529 -22.667 191 HA ARG 23 HA ARG 23 -10.868 -9.992 -20.997 192 HB2 ARG 23 2HB ARG 23 -10.014 -12.496 -22.456 193 HB3 ARG 23 3HB ARG 23 -11.544 -12.336 -21.603 194 HG2 ARG 23 2HG ARG 23 -11.632 -10.150 -23.185 195 HG3 ARG 23 3HG ARG 23 -10.703 -11.255 -24.199 196 HD2 ARG 23 2HD ARG 23 -13.332 -11.957 -22.904 197 HD3 ARG 23 3HD ARG 23 -13.178 -11.344 -24.550 198 HE ARG 23 HE ARG 23 -11.535 -13.630 -24.111 199 HH11 ARG 23 1HH1 ARG 23 -14.803 -12.617 -24.751 200 HH12 ARG 23 2HH1 ARG 23 -15.254 -14.105 -25.515 201 HH21 ARG 23 1HH2 ARG 23 -12.116 -15.594 -25.115 202 HH22 ARG 23 2HH2 ARG 23 -13.724 -15.798 -25.721 203 H LEU 24 H LEU 24 -7.911 -11.781 -20.571 204 HA LEU 24 HA LEU 24 -8.866 -12.902 -18.040 205 HB2 LEU 24 2HB LEU 24 -6.107 -13.409 -18.978 206 HB3 LEU 24 3HB LEU 24 -7.263 -14.499 -18.216 207 HG LEU 24 HG LEU 24 -7.556 -13.609 -21.072 208 HD11 LEU 24 1HD1 LEU 24 -6.594 -16.010 -21.454 209 HD12 LEU 24 2HD1 LEU 24 -5.799 -15.716 -19.908 210 HD13 LEU 24 3HD1 LEU 24 -5.511 -14.630 -21.268 211 HD21 LEU 24 1HD2 LEU 24 -9.317 -14.855 -19.466 212 HD22 LEU 24 2HD2 LEU 24 -8.447 -16.249 -20.106 213 HD23 LEU 24 3HD2 LEU 24 -9.230 -15.115 -21.208 214 H GLN 25 H GLN 25 -7.146 -10.254 -19.235 215 HA GLN 25 HA GLN 25 -5.532 -9.903 -16.836 216 HB2 GLN 25 2HB GLN 25 -4.178 -8.881 -18.283 217 HB3 GLN 25 3HB GLN 25 -5.395 -8.989 -19.548 218 HG2 GLN 25 2HG GLN 25 -4.838 -6.708 -19.326 219 HG3 GLN 25 3HG GLN 25 -6.430 -6.915 -18.600 220 HE21 GLN 25 1HE2 GLN 25 -6.482 -5.373 -17.095 221 HE22 GLN 25 2HE2 GLN 25 -5.335 -5.192 -15.816 222 H ARG 26 H ARG 26 -8.364 -8.540 -18.407 223 HA ARG 26 HA ARG 26 -8.748 -6.207 -17.024 224 HB2 ARG 26 2HB ARG 26 -10.870 -6.233 -17.845 225 HB3 ARG 26 3HB ARG 26 -10.220 -7.552 -18.809 226 HG2 ARG 26 2HG ARG 26 -12.109 -8.553 -18.061 227 HG3 ARG 26 3HG ARG 26 -11.032 -8.977 -16.729 228 HD2 ARG 26 2HD ARG 26 -12.655 -8.098 -15.447 229 HD3 ARG 26 3HD ARG 26 -11.933 -6.558 -15.910 230 HE ARG 26 HE ARG 26 -13.894 -7.409 -17.790 231 HH11 ARG 26 1HH1 ARG 26 -13.482 -5.939 -14.662 232 HH12 ARG 26 2HH1 ARG 26 -14.986 -5.081 -14.722 233 HH21 ARG 26 1HH2 ARG 26 -15.877 -6.285 -17.881 234 HH22 ARG 26 2HH2 ARG 26 -16.348 -5.280 -16.553 Start of MODEL 5 1 H1 TYR 1 H TYR 1 2.093 1.224 0.423 2 HA TYR 1 HA TYR 1 3.604 0.005 -1.427 3 HB2 TYR 1 2HB TYR 1 0.839 -1.099 -1.507 4 HB3 TYR 1 3HB TYR 1 1.642 -0.795 -3.044 5 HD1 TYR 1 HD1 TYR 1 4.289 -1.617 -2.867 6 HD2 TYR 1 HD2 TYR 1 0.945 -3.295 -0.840 7 HE1 TYR 1 HE1 TYR 1 5.490 -3.753 -2.666 8 HE2 TYR 1 HE2 TYR 1 2.138 -5.436 -0.633 9 HH TYR 1 HH TYR 1 5.174 -6.012 -2.252 10 H TYR 2 H TYR 2 4.156 1.711 -2.591 11 HA TYR 2 HA TYR 2 2.141 3.756 -3.180 12 HB2 TYR 2 2HB TYR 2 4.571 4.764 -4.021 13 HB3 TYR 2 3HB TYR 2 3.806 5.085 -2.468 14 HD1 TYR 2 HD1 TYR 2 4.826 4.398 -0.470 15 HD2 TYR 2 HD2 TYR 2 6.208 2.819 -4.171 16 HE1 TYR 2 HE1 TYR 2 6.737 3.371 0.689 17 HE2 TYR 2 HE2 TYR 2 8.122 1.786 -3.022 18 HH TYR 2 HH TYR 2 8.596 0.990 -0.586 19 H HIS 3 H HIS 3 4.499 1.644 -4.722 20 HA HIS 3 HA HIS 3 4.455 2.575 -7.315 21 HB2 HIS 3 2HB HIS 3 5.272 0.473 -7.982 22 HB3 HIS 3 3HB HIS 3 5.794 0.626 -6.307 23 HD1 HIS 3 HD1 HIS 3 4.763 -1.919 -8.331 24 HD2 HIS 3 HD2 HIS 3 3.304 -0.542 -4.693 25 HE1 HIS 3 HE1 HIS 3 3.493 -3.851 -7.340 26 H PHE 4 H PHE 4 1.936 1.033 -5.540 27 HA PHE 4 HA PHE 4 0.399 -0.057 -7.603 28 HB2 PHE 4 2HB PHE 4 0.130 0.265 -4.850 29 HB3 PHE 4 3HB PHE 4 -1.229 1.159 -5.522 30 HD1 PHE 4 HD1 PHE 4 0.498 -2.063 -6.291 31 HD2 PHE 4 HD2 PHE 4 -3.175 -0.037 -5.568 32 HE1 PHE 4 HE1 PHE 4 -0.725 -4.174 -6.610 33 HE2 PHE 4 HE2 PHE 4 -4.404 -2.145 -5.885 34 HZ PHE 4 HZ PHE 4 -3.179 -4.217 -6.406 35 H TRP 5 H TRP 5 1.125 3.186 -6.910 36 HA TRP 5 HA TRP 5 -1.226 4.447 -7.849 37 HB2 TRP 5 2HB TRP 5 0.016 6.466 -7.820 38 HB3 TRP 5 3HB TRP 5 0.659 5.496 -6.498 39 HD1 TRP 5 HD1 TRP 5 2.752 3.714 -7.935 40 HE1 TRP 5 HE1 TRP 5 4.855 4.738 -9.010 41 HE3 TRP 5 HE3 TRP 5 1.101 8.515 -8.533 42 HZ2 TRP 5 HZ2 TRP 5 5.702 7.249 -9.982 43 HZ3 TRP 5 HZ3 TRP 5 2.620 10.167 -9.543 44 HH2 TRP 5 HH2 TRP 5 4.872 9.545 -10.252 45 H HIS 6 H HIS 6 1.669 3.259 -9.444 46 HA HIS 6 HA HIS 6 0.538 4.087 -12.035 47 HB2 HIS 6 2HB HIS 6 2.920 4.828 -11.210 48 HB3 HIS 6 3HB HIS 6 3.384 3.209 -11.725 49 HD1 HIS 6 HD1 HIS 6 4.775 5.195 -13.289 50 HD2 HIS 6 HD2 HIS 6 0.878 4.122 -14.252 51 HE1 HIS 6 HE1 HIS 6 4.475 5.844 -15.700 52 H ARG 7 H ARG 7 2.009 1.419 -10.258 53 HA ARG 7 HA ARG 7 1.873 -0.448 -12.405 54 HB2 ARG 7 2HB ARG 7 2.015 -1.014 -9.439 55 HB3 ARG 7 3HB ARG 7 2.424 -2.125 -10.740 56 HG2 ARG 7 2HG ARG 7 3.951 0.258 -11.059 57 HG3 ARG 7 3HG ARG 7 4.107 -0.308 -9.395 58 HD2 ARG 7 2HD ARG 7 5.832 -1.288 -10.803 59 HD3 ARG 7 3HD ARG 7 4.729 -2.530 -10.213 60 HE ARG 7 HE ARG 7 4.123 -2.958 -12.374 61 HH11 ARG 7 1HH1 ARG 7 5.698 0.143 -12.236 62 HH12 ARG 7 2HH1 ARG 7 5.739 0.345 -13.956 63 HH21 ARG 7 1HH2 ARG 7 4.171 -2.705 -14.641 64 HH22 ARG 7 2HH2 ARG 7 4.869 -1.275 -15.323 65 H GLY 8 H GLY 8 0.062 -0.427 -9.325 66 HA2 GLY 8 2HA GLY 8 -1.881 -2.272 -10.100 67 HA3 GLY 8 3HA GLY 8 -2.084 -1.072 -8.832 68 H VAL 9 H VAL 9 -1.528 1.025 -11.004 69 HA VAL 9 HA VAL 9 -4.320 1.290 -11.797 70 HB VAL 9 HB VAL 9 -2.046 3.248 -12.150 71 HG11 VAL 9 1HG1 VAL 9 -4.791 3.205 -13.063 72 HG12 VAL 9 2HG1 VAL 9 -4.462 4.610 -12.047 73 HG13 VAL 9 3HG1 VAL 9 -3.481 4.308 -13.482 74 HG21 VAL 9 1HG2 VAL 9 -4.016 2.821 -9.934 75 HG22 VAL 9 2HG2 VAL 9 -2.273 3.074 -9.841 76 HG23 VAL 9 3HG2 VAL 9 -3.339 4.420 -10.245 77 H THR 10 H THR 10 -1.403 0.200 -13.112 78 HA THR 10 HA THR 10 -1.477 1.013 -15.759 79 HB THR 10 HB THR 10 0.283 -0.437 -14.552 80 HG1 THR 10 HG1 THR 10 0.789 -1.441 -16.672 81 HG21 THR 10 1HG2 THR 10 -0.944 -2.796 -15.838 82 HG22 THR 10 2HG2 THR 10 -1.704 -2.250 -14.342 83 HG23 THR 10 3HG2 THR 10 0.007 -2.677 -14.358 84 H LYS 11 H LYS 11 -3.635 -1.046 -14.075 85 HA LYS 11 HA LYS 11 -4.581 -2.744 -16.048 86 HB2 LYS 11 2HB LYS 11 -5.918 -3.337 -14.366 87 HB3 LYS 11 3HB LYS 11 -5.394 -1.924 -13.459 88 HG2 LYS 11 2HG LYS 11 -7.174 -0.602 -14.454 89 HG3 LYS 11 3HG LYS 11 -7.686 -1.993 -15.412 90 HD2 LYS 11 2HD LYS 11 -8.329 -3.198 -13.455 91 HD3 LYS 11 3HD LYS 11 -7.586 -1.993 -12.400 92 HE2 LYS 11 2HE LYS 11 -9.666 -1.039 -14.279 93 HE3 LYS 11 3HE LYS 11 -10.206 -2.046 -12.936 94 HZ1 LYS 11 1HZ LYS 11 -10.149 0.439 -12.556 95 HZ2 LYS 11 2HZ LYS 11 -8.463 0.309 -12.527 96 HZ3 LYS 11 3HZ LYS 11 -9.395 -0.518 -11.382 97 H ARG 12 H ARG 12 -5.453 0.619 -15.389 98 HA ARG 12 HA ARG 12 -7.402 0.683 -17.517 99 HB2 ARG 12 2HB ARG 12 -8.012 2.740 -16.718 100 HB3 ARG 12 3HB ARG 12 -7.268 2.079 -15.268 101 HG2 ARG 12 2HG ARG 12 -5.113 3.210 -16.361 102 HG3 ARG 12 3HG ARG 12 -6.359 4.254 -17.046 103 HD2 ARG 12 2HD ARG 12 -6.426 3.618 -14.133 104 HD3 ARG 12 3HD ARG 12 -5.268 4.808 -14.726 105 HE ARG 12 HE ARG 12 -7.960 5.261 -15.627 106 HH11 ARG 12 1HH1 ARG 12 -5.660 5.821 -13.074 107 HH12 ARG 12 2HH1 ARG 12 -6.456 7.246 -12.493 108 HH21 ARG 12 1HH2 ARG 12 -9.017 7.135 -14.871 109 HH22 ARG 12 2HH2 ARG 12 -8.366 7.992 -13.515 110 H SER 13 H SER 13 -4.031 1.279 -17.154 111 HA SER 13 HA SER 13 -3.807 2.943 -19.507 112 HB2 SER 13 2HB SER 13 -2.167 3.478 -17.937 113 HB3 SER 13 3HB SER 13 -1.862 1.788 -17.533 114 HG SER 13 HG SER 13 -0.221 2.096 -18.833 115 H LEU 14 H LEU 14 -3.861 -0.399 -18.794 116 HA LEU 14 HA LEU 14 -2.573 -1.092 -21.334 117 HB2 LEU 14 2HB LEU 14 -2.540 -3.372 -20.510 118 HB3 LEU 14 3HB LEU 14 -1.796 -2.274 -19.349 119 HG LEU 14 HG LEU 14 -4.243 -2.345 -18.306 120 HD11 LEU 14 1HD1 LEU 14 -5.493 -4.182 -18.739 121 HD12 LEU 14 2HD1 LEU 14 -4.093 -5.187 -19.110 122 HD13 LEU 14 3HD1 LEU 14 -4.702 -4.046 -20.309 123 HD21 LEU 14 1HD2 LEU 14 -3.264 -4.571 -17.149 124 HD22 LEU 14 2HD2 LEU 14 -2.688 -2.943 -16.785 125 HD23 LEU 14 3HD2 LEU 14 -1.805 -3.958 -17.927 126 H SER 15 H SER 15 -5.637 -1.124 -19.674 127 HA SER 15 HA SER 15 -7.261 -2.860 -20.810 128 HB2 SER 15 2HB SER 15 -7.604 0.018 -20.218 129 HB3 SER 15 3HB SER 15 -8.822 -0.693 -21.277 130 HG SER 15 HG SER 15 -8.074 -1.621 -18.700 131 HA PRO 16 HA PRO 16 -7.575 -0.602 -25.071 132 HB2 PRO 16 2HB PRO 16 -5.817 1.412 -25.544 133 HB3 PRO 16 3HB PRO 16 -7.399 1.673 -24.800 134 HG2 PRO 16 2HG PRO 16 -4.711 1.443 -23.503 135 HG3 PRO 16 3HG PRO 16 -6.025 2.583 -23.160 136 HD2 PRO 16 2HD PRO 16 -5.565 0.390 -21.639 137 HD3 PRO 16 3HD PRO 16 -7.193 1.052 -21.894 138 H HIS 17 H HIS 17 -6.150 -2.814 -24.555 139 HA HIS 17 HA HIS 17 -3.957 -2.636 -26.492 140 HB2 HIS 17 2HB HIS 17 -2.448 -3.881 -25.158 141 HB3 HIS 17 3HB HIS 17 -3.100 -2.641 -24.091 142 HD1 HIS 17 HD1 HIS 17 -1.883 -5.404 -23.146 143 HD2 HIS 17 HD2 HIS 17 -5.924 -4.517 -23.530 144 HE1 HIS 17 HE1 HIS 17 -3.072 -7.007 -21.616 145 H ARG 18 H ARG 18 -3.152 -5.257 -26.485 146 HA ARG 18 HA ARG 18 -4.890 -6.519 -28.181 147 HB2 ARG 18 2HB ARG 18 -2.619 -7.379 -26.506 148 HB3 ARG 18 3HB ARG 18 -3.709 -8.667 -27.002 149 HG2 ARG 18 2HG ARG 18 -2.694 -8.742 -28.963 150 HG3 ARG 18 3HG ARG 18 -3.214 -7.086 -29.283 151 HD2 ARG 18 2HD ARG 18 -1.220 -6.192 -28.355 152 HD3 ARG 18 3HD ARG 18 -0.753 -7.755 -27.686 153 HE ARG 18 HE ARG 18 -0.309 -6.819 -30.355 154 HH11 ARG 18 1HH1 ARG 18 -0.785 -9.653 -28.389 155 HH12 ARG 18 2HH1 ARG 18 0.047 -10.710 -29.481 156 HH21 ARG 18 1HH2 ARG 18 0.790 -8.200 -31.800 157 HH22 ARG 18 2HH2 ARG 18 0.944 -9.882 -31.420 158 HA PRO 19 HA PRO 19 -8.187 -7.394 -25.232 159 HB2 PRO 19 2HB PRO 19 -10.018 -8.026 -27.135 160 HB3 PRO 19 3HB PRO 19 -9.621 -6.360 -26.699 161 HG2 PRO 19 2HG PRO 19 -8.648 -7.997 -29.009 162 HG3 PRO 19 3HG PRO 19 -9.168 -6.302 -28.979 163 HD2 PRO 19 2HD PRO 19 -6.559 -7.026 -28.975 164 HD3 PRO 19 3HD PRO 19 -7.146 -5.565 -28.154 165 H ARG 20 H ARG 20 -6.346 -9.368 -27.183 166 HA ARG 20 HA ARG 20 -7.783 -11.763 -27.298 167 HB2 ARG 20 2HB ARG 20 -4.847 -11.887 -26.829 168 HB3 ARG 20 3HB ARG 20 -5.833 -12.733 -28.015 169 HG2 ARG 20 2HG ARG 20 -6.105 -10.426 -29.120 170 HG3 ARG 20 3HG ARG 20 -4.724 -9.958 -28.126 171 HD2 ARG 20 2HD ARG 20 -3.310 -11.521 -29.164 172 HD3 ARG 20 3HD ARG 20 -4.665 -12.400 -29.871 173 HE ARG 20 HE ARG 20 -4.486 -9.697 -30.798 174 HH11 ARG 20 1HH1 ARG 20 -3.277 -12.932 -31.241 175 HH12 ARG 20 2HH1 ARG 20 -2.840 -12.681 -32.898 176 HH21 ARG 20 1HH2 ARG 20 -3.915 -9.355 -32.979 177 HH22 ARG 20 2HH2 ARG 20 -3.202 -10.646 -33.886 178 H HIS 21 H HIS 21 -5.097 -11.105 -25.045 179 HA HIS 21 HA HIS 21 -6.145 -13.087 -23.205 180 HB2 HIS 21 2HB HIS 21 -4.086 -12.715 -21.944 181 HB3 HIS 21 3HB HIS 21 -3.725 -12.978 -23.647 182 HD1 HIS 21 HD1 HIS 21 -1.748 -11.519 -21.762 183 HD2 HIS 21 HD2 HIS 21 -4.518 -9.618 -24.206 184 HE1 HIS 21 HE1 HIS 21 -0.845 -9.201 -22.125 185 H SER 22 H SER 22 -6.404 -9.744 -23.689 186 HA SER 22 HA SER 22 -6.498 -8.618 -21.191 187 HB2 SER 22 2HB SER 22 -7.076 -7.705 -23.653 188 HB3 SER 22 3HB SER 22 -8.715 -7.865 -23.021 189 HG SER 22 HG SER 22 -7.787 -5.801 -22.595 190 H ARG 23 H ARG 23 -8.614 -10.978 -22.524 191 HA ARG 23 HA ARG 23 -10.920 -10.521 -20.982 192 HB2 ARG 23 2HB ARG 23 -9.824 -13.088 -22.141 193 HB3 ARG 23 3HB ARG 23 -11.431 -12.918 -21.449 194 HG2 ARG 23 2HG ARG 23 -10.439 -11.291 -23.775 195 HG3 ARG 23 3HG ARG 23 -11.332 -12.804 -23.940 196 HD2 ARG 23 2HD ARG 23 -12.716 -11.100 -22.117 197 HD3 ARG 23 3HD ARG 23 -12.354 -10.192 -23.584 198 HE ARG 23 HE ARG 23 -14.247 -12.308 -23.301 199 HH11 ARG 23 1HH1 ARG 23 -12.054 -10.784 -25.535 200 HH12 ARG 23 2HH1 ARG 23 -12.938 -11.276 -26.941 201 HH21 ARG 23 1HH2 ARG 23 -15.419 -12.962 -25.145 202 HH22 ARG 23 2HH2 ARG 23 -14.853 -12.514 -26.718 203 H LEU 24 H LEU 24 -7.906 -12.149 -20.277 204 HA LEU 24 HA LEU 24 -8.934 -13.044 -17.685 205 HB2 LEU 24 2HB LEU 24 -7.061 -14.464 -17.538 206 HB3 LEU 24 3HB LEU 24 -7.649 -14.591 -19.195 207 HG LEU 24 HG LEU 24 -5.809 -12.825 -19.707 208 HD11 LEU 24 1HD1 LEU 24 -3.829 -13.509 -18.083 209 HD12 LEU 24 2HD1 LEU 24 -5.164 -13.695 -16.946 210 HD13 LEU 24 3HD1 LEU 24 -4.894 -12.144 -17.741 211 HD21 LEU 24 1HD2 LEU 24 -4.108 -14.862 -19.611 212 HD22 LEU 24 2HD2 LEU 24 -5.437 -14.802 -20.769 213 HD23 LEU 24 3HD2 LEU 24 -5.596 -15.755 -19.293 214 H GLN 25 H GLN 25 -7.244 -10.481 -19.064 215 HA GLN 25 HA GLN 25 -5.662 -9.887 -16.698 216 HB2 GLN 25 2HB GLN 25 -4.358 -8.887 -18.204 217 HB3 GLN 25 3HB GLN 25 -5.551 -9.179 -19.463 218 HG2 GLN 25 2HG GLN 25 -5.110 -6.851 -19.419 219 HG3 GLN 25 3HG GLN 25 -6.716 -7.099 -18.736 220 HE21 GLN 25 1HE2 GLN 25 -6.964 -5.513 -17.315 221 HE22 GLN 25 2HE2 GLN 25 -5.867 -5.131 -16.035 222 H ARG 26 H ARG 26 -8.504 -8.669 -18.394 223 HA ARG 26 HA ARG 26 -8.936 -6.309 -17.014 224 HB2 ARG 26 2HB ARG 26 -10.391 -7.947 -18.805 225 HB3 ARG 26 3HB ARG 26 -11.449 -7.627 -17.436 226 HG2 ARG 26 2HG ARG 26 -10.083 -5.232 -18.303 227 HG3 ARG 26 3HG ARG 26 -10.999 -5.978 -19.614 228 HD2 ARG 26 2HD ARG 26 -12.678 -4.751 -18.717 229 HD3 ARG 26 3HD ARG 26 -12.820 -6.163 -17.670 230 HE ARG 26 HE ARG 26 -12.114 -4.884 -15.909 231 HH11 ARG 26 1HH1 ARG 26 -11.382 -3.232 -18.884 232 HH12 ARG 26 2HH1 ARG 26 -10.890 -1.766 -18.102 233 HH21 ARG 26 1HH2 ARG 26 -11.469 -2.960 -14.867 234 HH22 ARG 26 2HH2 ARG 26 -10.939 -1.613 -15.816 Start of MODEL 6 1 H1 TYR 1 H TYR 1 4.673 -1.934 -0.801 2 HA TYR 1 HA TYR 1 2.748 -1.709 -2.145 3 HB2 TYR 1 2HB TYR 1 0.933 -0.949 -0.606 4 HB3 TYR 1 3HB TYR 1 2.021 -2.130 0.115 5 HD1 TYR 1 HD1 TYR 1 0.943 1.377 0.139 6 HD2 TYR 1 HD2 TYR 1 3.492 -1.518 1.936 7 HE1 TYR 1 HE1 TYR 1 1.346 2.908 2.022 8 HE2 TYR 1 HE2 TYR 1 3.900 0.004 3.824 9 HH TYR 1 HH TYR 1 3.820 2.533 4.199 10 H TYR 2 H TYR 2 4.612 0.558 -2.564 11 HA TYR 2 HA TYR 2 2.743 2.783 -2.947 12 HB2 TYR 2 2HB TYR 2 5.193 3.708 -3.769 13 HB3 TYR 2 3HB TYR 2 4.529 3.899 -2.150 14 HD1 TYR 2 HD1 TYR 2 5.669 3.027 -0.312 15 HD2 TYR 2 HD2 TYR 2 6.620 1.604 -4.208 16 HE1 TYR 2 HE1 TYR 2 7.565 1.765 0.618 17 HE2 TYR 2 HE2 TYR 2 8.517 0.337 -3.288 18 HH TYR 2 HH TYR 2 9.437 -0.456 -1.353 19 H HIS 3 H HIS 3 4.926 0.647 -4.707 20 HA HIS 3 HA HIS 3 4.857 1.778 -7.224 21 HB2 HIS 3 2HB HIS 3 5.721 -0.649 -6.114 22 HB3 HIS 3 3HB HIS 3 4.626 -1.098 -7.419 23 HD1 HIS 3 HD1 HIS 3 6.993 1.854 -7.454 24 HD2 HIS 3 HD2 HIS 3 6.470 -1.830 -9.303 25 HE1 HIS 3 HE1 HIS 3 8.695 1.782 -9.305 26 H PHE 4 H PHE 4 2.304 0.320 -5.468 27 HA PHE 4 HA PHE 4 0.664 -0.597 -7.548 28 HB2 PHE 4 2HB PHE 4 0.487 -0.437 -4.778 29 HB3 PHE 4 3HB PHE 4 -0.833 0.580 -5.346 30 HD1 PHE 4 HD1 PHE 4 0.672 -2.696 -6.325 31 HD2 PHE 4 HD2 PHE 4 -2.855 -0.478 -5.455 32 HE1 PHE 4 HE1 PHE 4 -0.689 -4.704 -6.738 33 HE2 PHE 4 HE2 PHE 4 -4.221 -2.483 -5.865 34 HZ PHE 4 HZ PHE 4 -3.138 -4.600 -6.507 35 H TRP 5 H TRP 5 1.588 2.555 -6.706 36 HA TRP 5 HA TRP 5 -0.721 3.991 -7.492 37 HB2 TRP 5 2HB TRP 5 0.640 5.939 -7.410 38 HB3 TRP 5 3HB TRP 5 1.238 4.872 -6.142 39 HD1 TRP 5 HD1 TRP 5 3.190 3.028 -7.712 40 HE1 TRP 5 HE1 TRP 5 5.343 3.972 -8.761 41 HE3 TRP 5 HE3 TRP 5 1.856 7.954 -8.012 42 HZ2 TRP 5 HZ2 TRP 5 6.343 6.473 -9.603 43 HZ3 TRP 5 HZ3 TRP 5 3.468 9.558 -8.951 44 HH2 TRP 5 HH2 TRP 5 5.665 8.831 -9.729 45 H HIS 6 H HIS 6 2.067 2.762 -9.243 46 HA HIS 6 HA HIS 6 0.906 3.792 -11.745 47 HB2 HIS 6 2HB HIS 6 3.390 4.275 -10.894 48 HB3 HIS 6 3HB HIS 6 3.686 2.729 -11.683 49 HD1 HIS 6 HD1 HIS 6 1.437 5.554 -12.858 50 HD2 HIS 6 HD2 HIS 6 4.851 3.489 -14.015 51 HE1 HIS 6 HE1 HIS 6 1.998 6.415 -15.154 52 H ARG 7 H ARG 7 2.247 0.949 -10.154 53 HA ARG 7 HA ARG 7 1.968 -0.781 -12.401 54 HB2 ARG 7 2HB ARG 7 2.128 -1.527 -9.477 55 HB3 ARG 7 3HB ARG 7 2.456 -2.578 -10.848 56 HG2 ARG 7 2HG ARG 7 4.042 -0.113 -10.160 57 HG3 ARG 7 3HG ARG 7 4.494 -1.763 -9.726 58 HD2 ARG 7 2HD ARG 7 5.207 -2.242 -11.802 59 HD3 ARG 7 3HD ARG 7 3.866 -1.386 -12.563 60 HE ARG 7 HE ARG 7 5.780 0.391 -11.400 61 HH11 ARG 7 1HH1 ARG 7 5.080 -1.566 -14.194 62 HH12 ARG 7 2HH1 ARG 7 6.051 -0.613 -15.266 63 HH21 ARG 7 1HH2 ARG 7 7.063 1.652 -12.803 64 HH22 ARG 7 2HH2 ARG 7 7.180 1.216 -14.474 65 H GLY 8 H GLY 8 0.223 -0.845 -9.284 66 HA2 GLY 8 2HA GLY 8 -1.842 -2.521 -10.128 67 HA3 GLY 8 3HA GLY 8 -1.946 -1.398 -8.780 68 H VAL 9 H VAL 9 -1.321 0.813 -10.802 69 HA VAL 9 HA VAL 9 -4.106 1.280 -11.521 70 HB VAL 9 HB VAL 9 -1.740 3.140 -11.780 71 HG11 VAL 9 1HG1 VAL 9 -4.501 3.303 -12.627 72 HG12 VAL 9 2HG1 VAL 9 -4.083 4.607 -11.514 73 HG13 VAL 9 3HG1 VAL 9 -3.146 4.372 -12.990 74 HG21 VAL 9 1HG2 VAL 9 -1.922 2.810 -9.488 75 HG22 VAL 9 2HG2 VAL 9 -2.934 4.229 -9.762 76 HG23 VAL 9 3HG2 VAL 9 -3.677 2.644 -9.551 77 H THR 10 H THR 10 -1.279 0.130 -12.967 78 HA THR 10 HA THR 10 -1.385 1.146 -15.554 79 HB THR 10 HB THR 10 0.362 -0.436 -14.465 80 HG1 THR 10 HG1 THR 10 1.161 -0.460 -16.433 81 HG21 THR 10 1HG2 THR 10 -0.947 -2.624 -15.968 82 HG22 THR 10 2HG2 THR 10 -1.642 -2.221 -14.398 83 HG23 THR 10 3HG2 THR 10 0.054 -2.685 -14.519 84 H LYS 11 H LYS 11 -3.590 -0.889 -13.949 85 HA LYS 11 HA LYS 11 -4.612 -2.529 -15.911 86 HB2 LYS 11 2HB LYS 11 -6.043 -3.000 -14.267 87 HB3 LYS 11 3HB LYS 11 -5.425 -1.628 -13.358 88 HG2 LYS 11 2HG LYS 11 -7.075 -0.175 -14.403 89 HG3 LYS 11 3HG LYS 11 -7.683 -1.535 -15.349 90 HD2 LYS 11 2HD LYS 11 -7.561 -1.995 -12.448 91 HD3 LYS 11 3HD LYS 11 -8.697 -0.743 -12.956 92 HE2 LYS 11 2HE LYS 11 -9.641 -2.376 -14.593 93 HE3 LYS 11 3HE LYS 11 -8.604 -3.611 -13.881 94 HZ1 LYS 11 1HZ LYS 11 -10.877 -3.624 -12.983 95 HZ2 LYS 11 2HZ LYS 11 -10.645 -2.059 -12.384 96 HZ3 LYS 11 3HZ LYS 11 -9.715 -3.339 -11.786 97 H ARG 12 H ARG 12 -5.275 0.898 -15.353 98 HA ARG 12 HA ARG 12 -7.159 1.024 -17.545 99 HB2 ARG 12 2HB ARG 12 -7.421 3.343 -16.969 100 HB3 ARG 12 3HB ARG 12 -7.405 2.405 -15.482 101 HG2 ARG 12 2HG ARG 12 -6.025 4.105 -14.877 102 HG3 ARG 12 3HG ARG 12 -4.834 2.991 -15.551 103 HD2 ARG 12 2HD ARG 12 -4.257 4.476 -17.099 104 HD3 ARG 12 3HD ARG 12 -5.929 4.613 -17.641 105 HE ARG 12 HE ARG 12 -4.509 6.421 -15.903 106 HH11 ARG 12 1HH1 ARG 12 -7.625 5.286 -16.962 107 HH12 ARG 12 2HH1 ARG 12 -8.455 6.735 -16.500 108 HH21 ARG 12 1HH2 ARG 12 -5.590 8.334 -15.290 109 HH22 ARG 12 2HH2 ARG 12 -7.296 8.468 -15.550 110 H SER 13 H SER 13 -3.782 1.405 -17.080 111 HA SER 13 HA SER 13 -3.374 3.061 -19.414 112 HB2 SER 13 2HB SER 13 -1.774 3.458 -17.740 113 HB3 SER 13 3HB SER 13 -1.544 1.739 -17.424 114 HG SER 13 HG SER 13 -0.245 1.579 -19.121 115 H LEU 14 H LEU 14 -3.689 -0.267 -18.727 116 HA LEU 14 HA LEU 14 -2.353 -1.046 -21.216 117 HB2 LEU 14 2HB LEU 14 -2.543 -3.328 -20.408 118 HB3 LEU 14 3HB LEU 14 -1.751 -2.297 -19.219 119 HG LEU 14 HG LEU 14 -4.237 -2.167 -18.267 120 HD11 LEU 14 1HD1 LEU 14 -4.783 -3.812 -20.272 121 HD12 LEU 14 2HD1 LEU 14 -5.593 -3.936 -18.711 122 HD13 LEU 14 3HD1 LEU 14 -4.252 -5.014 -19.096 123 HD21 LEU 14 1HD2 LEU 14 -1.946 -3.962 -17.794 124 HD22 LEU 14 2HD2 LEU 14 -3.476 -4.451 -17.065 125 HD23 LEU 14 3HD2 LEU 14 -2.785 -2.871 -16.690 126 H SER 15 H SER 15 -5.481 -0.867 -19.683 127 HA SER 15 HA SER 15 -7.171 -2.471 -20.925 128 HB2 SER 15 2HB SER 15 -8.551 -0.987 -19.956 129 HB3 SER 15 3HB SER 15 -7.342 0.292 -20.055 130 HG SER 15 HG SER 15 -9.546 0.038 -21.483 131 HA PRO 16 HA PRO 16 -7.146 -0.077 -25.126 132 HB2 PRO 16 2HB PRO 16 -5.209 1.792 -25.475 133 HB3 PRO 16 3HB PRO 16 -6.792 2.167 -24.782 134 HG2 PRO 16 2HG PRO 16 -4.184 1.676 -23.395 135 HG3 PRO 16 3HG PRO 16 -5.411 2.914 -23.067 136 HD2 PRO 16 2HD PRO 16 -5.195 0.651 -21.596 137 HD3 PRO 16 3HD PRO 16 -6.751 1.454 -21.890 138 H HIS 17 H HIS 17 -5.916 -2.413 -24.599 139 HA HIS 17 HA HIS 17 -3.652 -2.373 -26.462 140 HB2 HIS 17 2HB HIS 17 -2.293 -3.757 -25.108 141 HB3 HIS 17 3HB HIS 17 -2.891 -2.499 -24.030 142 HD1 HIS 17 HD1 HIS 17 -1.929 -5.421 -23.185 143 HD2 HIS 17 HD2 HIS 17 -5.857 -4.120 -23.562 144 HE1 HIS 17 HE1 HIS 17 -3.289 -6.957 -21.729 145 H ARG 18 H ARG 18 -3.064 -5.060 -26.469 146 HA ARG 18 HA ARG 18 -4.820 -6.143 -28.265 147 HB2 ARG 18 2HB ARG 18 -2.758 -7.263 -26.454 148 HB3 ARG 18 3HB ARG 18 -3.900 -8.410 -27.141 149 HG2 ARG 18 2HG ARG 18 -2.905 -8.349 -29.126 150 HG3 ARG 18 3HG ARG 18 -2.871 -6.585 -29.138 151 HD2 ARG 18 2HD ARG 18 -0.981 -7.844 -27.277 152 HD3 ARG 18 3HD ARG 18 -0.675 -8.182 -28.980 153 HE ARG 18 HE ARG 18 -0.286 -5.696 -27.623 154 HH11 ARG 18 1HH1 ARG 18 -1.034 -7.147 -30.698 155 HH12 ARG 18 2HH1 ARG 18 -0.432 -5.811 -31.622 156 HH21 ARG 18 1HH2 ARG 18 0.509 -3.931 -28.829 157 HH22 ARG 18 2HH2 ARG 18 0.446 -3.982 -30.558 158 HA PRO 19 HA PRO 19 -8.322 -6.763 -25.493 159 HB2 PRO 19 2HB PRO 19 -10.107 -7.198 -27.492 160 HB3 PRO 19 3HB PRO 19 -9.585 -5.581 -27.004 161 HG2 PRO 19 2HG PRO 19 -8.650 -7.261 -29.299 162 HG3 PRO 19 3HG PRO 19 -9.019 -5.527 -29.259 163 HD2 PRO 19 2HD PRO 19 -6.487 -6.482 -29.147 164 HD3 PRO 19 3HD PRO 19 -6.981 -4.988 -28.325 165 H ARG 20 H ARG 20 -6.574 -8.862 -27.401 166 HA ARG 20 HA ARG 20 -8.221 -11.117 -27.611 167 HB2 ARG 20 2HB ARG 20 -5.322 -11.510 -27.068 168 HB3 ARG 20 3HB ARG 20 -6.345 -12.244 -28.296 169 HG2 ARG 20 2HG ARG 20 -6.381 -9.899 -29.359 170 HG3 ARG 20 3HG ARG 20 -4.985 -9.582 -28.326 171 HD2 ARG 20 2HD ARG 20 -5.256 -11.718 -30.434 172 HD3 ARG 20 3HD ARG 20 -4.197 -10.309 -30.470 173 HE ARG 20 HE ARG 20 -3.489 -11.712 -28.213 174 HH11 ARG 20 1HH1 ARG 20 -3.633 -12.343 -31.633 175 HH12 ARG 20 2HH1 ARG 20 -2.326 -13.481 -31.610 176 HH21 ARG 20 1HH2 ARG 20 -1.768 -13.208 -28.170 177 HH22 ARG 20 2HH2 ARG 20 -1.267 -13.973 -29.639 178 H HIS 21 H HIS 21 -5.549 -10.742 -25.278 179 HA HIS 21 HA HIS 21 -6.824 -12.649 -23.503 180 HB2 HIS 21 2HB HIS 21 -4.772 -12.490 -22.185 181 HB3 HIS 21 3HB HIS 21 -4.393 -12.760 -23.883 182 HD1 HIS 21 HD1 HIS 21 -2.337 -11.523 -21.927 183 HD2 HIS 21 HD2 HIS 21 -4.857 -9.330 -24.398 184 HE1 HIS 21 HE1 HIS 21 -1.212 -9.294 -22.226 185 H SER 22 H SER 22 -6.791 -9.297 -23.941 186 HA SER 22 HA SER 22 -6.824 -8.185 -21.438 187 HB2 SER 22 2HB SER 22 -7.310 -7.215 -23.897 188 HB3 SER 22 3HB SER 22 -8.961 -7.252 -23.279 189 HG SER 22 HG SER 22 -8.465 -5.774 -21.801 190 H ARG 23 H ARG 23 -9.161 -10.302 -22.856 191 HA ARG 23 HA ARG 23 -11.399 -9.689 -21.271 192 HB2 ARG 23 2HB ARG 23 -12.149 -12.003 -21.834 193 HB3 ARG 23 3HB ARG 23 -11.663 -11.051 -23.231 194 HG2 ARG 23 2HG ARG 23 -9.349 -12.219 -22.824 195 HG3 ARG 23 3HG ARG 23 -10.349 -13.413 -21.994 196 HD2 ARG 23 2HD ARG 23 -10.998 -12.452 -24.763 197 HD3 ARG 23 3HD ARG 23 -9.869 -13.776 -24.483 198 HE ARG 23 HE ARG 23 -12.329 -14.194 -23.117 199 HH11 ARG 23 1HH1 ARG 23 -10.817 -14.374 -26.247 200 HH12 ARG 23 2HH1 ARG 23 -11.887 -15.602 -26.838 201 HH21 ARG 23 1HH2 ARG 23 -13.744 -15.810 -23.884 202 HH22 ARG 23 2HH2 ARG 23 -13.552 -16.417 -25.493 203 H LEU 24 H LEU 24 -8.557 -11.633 -20.665 204 HA LEU 24 HA LEU 24 -9.655 -12.579 -18.126 205 HB2 LEU 24 2HB LEU 24 -6.888 -13.239 -18.957 206 HB3 LEU 24 3HB LEU 24 -8.096 -14.239 -18.151 207 HG LEU 24 HG LEU 24 -8.335 -13.508 -21.055 208 HD11 LEU 24 1HD1 LEU 24 -6.297 -14.572 -21.158 209 HD12 LEU 24 2HD1 LEU 24 -7.412 -15.929 -21.320 210 HD13 LEU 24 3HD1 LEU 24 -6.642 -15.601 -19.768 211 HD21 LEU 24 1HD2 LEU 24 -9.412 -15.795 -19.409 212 HD22 LEU 24 2HD2 LEU 24 -9.710 -15.520 -21.126 213 HD23 LEU 24 3HD2 LEU 24 -10.324 -14.378 -19.929 214 H GLN 25 H GLN 25 -7.760 -10.066 -19.350 215 HA GLN 25 HA GLN 25 -6.209 -9.692 -16.920 216 HB2 GLN 25 2HB GLN 25 -4.800 -8.742 -18.365 217 HB3 GLN 25 3HB GLN 25 -5.996 -8.844 -19.650 218 HG2 GLN 25 2HG GLN 25 -5.373 -6.575 -19.466 219 HG3 GLN 25 3HG GLN 25 -6.986 -6.720 -18.769 220 HE21 GLN 25 1HE2 GLN 25 -7.019 -5.138 -17.305 221 HE22 GLN 25 2HE2 GLN 25 -5.896 -4.964 -16.004 222 H ARG 26 H ARG 26 -8.960 -8.268 -18.586 223 HA ARG 26 HA ARG 26 -9.284 -5.907 -17.207 224 HB2 ARG 26 2HB ARG 26 -11.129 -5.825 -18.458 225 HB3 ARG 26 3HB ARG 26 -10.841 -7.492 -18.938 226 HG2 ARG 26 2HG ARG 26 -12.155 -8.270 -17.029 227 HG3 ARG 26 3HG ARG 26 -12.447 -6.595 -16.554 228 HD2 ARG 26 2HD ARG 26 -13.137 -7.419 -19.328 229 HD3 ARG 26 3HD ARG 26 -14.184 -7.954 -18.014 230 HE ARG 26 HE ARG 26 -13.624 -5.149 -17.913 231 HH11 ARG 26 1HH1 ARG 26 -15.638 -7.585 -19.374 232 HH12 ARG 26 2HH1 ARG 26 -16.944 -6.494 -19.701 233 HH21 ARG 26 1HH2 ARG 26 -15.337 -3.704 -18.339 234 HH22 ARG 26 2HH2 ARG 26 -16.771 -4.287 -19.113 Start of MODEL 7 1 H1 TYR 1 H TYR 1 4.412 -1.626 -0.240 2 HA TYR 1 HA TYR 1 2.754 -1.581 -2.097 3 HB2 TYR 1 2HB TYR 1 0.798 -1.113 -0.763 4 HB3 TYR 1 3HB TYR 1 1.990 -1.916 0.253 5 HD1 TYR 1 HD1 TYR 1 3.480 -0.392 1.719 6 HD2 TYR 1 HD2 TYR 1 -0.163 0.891 -0.067 7 HE1 TYR 1 HE1 TYR 1 3.334 1.444 3.349 8 HE2 TYR 1 HE2 TYR 1 -0.318 2.731 1.557 9 HH TYR 1 HH TYR 1 0.571 3.674 3.362 10 H TYR 2 H TYR 2 4.535 0.678 -2.521 11 HA TYR 2 HA TYR 2 2.664 2.886 -2.980 12 HB2 TYR 2 2HB TYR 2 5.143 3.779 -3.788 13 HB3 TYR 2 3HB TYR 2 4.425 4.047 -2.204 14 HD1 TYR 2 HD1 TYR 2 5.457 3.207 -0.280 15 HD2 TYR 2 HD2 TYR 2 6.615 1.705 -4.088 16 HE1 TYR 2 HE1 TYR 2 7.313 1.983 0.774 17 HE2 TYR 2 HE2 TYR 2 8.473 0.476 -3.046 18 HH TYR 2 HH TYR 2 9.455 1.023 0.182 19 H HIS 3 H HIS 3 4.865 0.706 -4.657 20 HA HIS 3 HA HIS 3 4.843 1.785 -7.198 21 HB2 HIS 3 2HB HIS 3 5.805 -0.527 -6.063 22 HB3 HIS 3 3HB HIS 3 4.588 -1.137 -7.181 23 HD1 HIS 3 HD1 HIS 3 5.248 1.341 -9.228 24 HD2 HIS 3 HD2 HIS 3 7.841 -1.541 -7.735 25 HE1 HIS 3 HE1 HIS 3 7.144 1.224 -10.877 26 H PHE 4 H PHE 4 2.256 0.380 -5.452 27 HA PHE 4 HA PHE 4 0.647 -0.582 -7.535 28 HB2 PHE 4 2HB PHE 4 0.426 -0.400 -4.788 29 HB3 PHE 4 3HB PHE 4 -0.846 0.676 -5.357 30 HD1 PHE 4 HD1 PHE 4 -2.897 -0.195 -5.963 31 HD2 PHE 4 HD2 PHE 4 0.500 -2.757 -5.852 32 HE1 PHE 4 HE1 PHE 4 -4.351 -2.135 -6.383 33 HE2 PHE 4 HE2 PHE 4 -0.948 -4.701 -6.273 34 HZ PHE 4 HZ PHE 4 -3.376 -4.392 -6.540 35 H TRP 5 H TRP 5 1.570 2.586 -6.758 36 HA TRP 5 HA TRP 5 -0.719 4.010 -7.621 37 HB2 TRP 5 2HB TRP 5 0.650 5.955 -7.566 38 HB3 TRP 5 3HB TRP 5 1.219 4.919 -6.259 39 HD1 TRP 5 HD1 TRP 5 3.189 3.025 -7.747 40 HE1 TRP 5 HE1 TRP 5 5.367 3.932 -8.778 41 HE3 TRP 5 HE3 TRP 5 1.888 7.949 -8.191 42 HZ2 TRP 5 HZ2 TRP 5 6.397 6.407 -9.661 43 HZ3 TRP 5 HZ3 TRP 5 3.527 9.521 -9.139 44 HH2 TRP 5 HH2 TRP 5 5.734 8.764 -9.857 45 H HIS 6 H HIS 6 2.093 2.722 -9.291 46 HA HIS 6 HA HIS 6 0.982 3.695 -11.838 47 HB2 HIS 6 2HB HIS 6 3.693 3.544 -10.793 48 HB3 HIS 6 3HB HIS 6 3.548 2.753 -12.360 49 HD1 HIS 6 HD1 HIS 6 4.626 4.446 -13.852 50 HD2 HIS 6 HD2 HIS 6 1.747 6.122 -11.368 51 HE1 HIS 6 HE1 HIS 6 4.361 6.821 -14.636 52 H ARG 7 H ARG 7 2.285 0.887 -10.155 53 HA ARG 7 HA ARG 7 2.031 -0.898 -12.362 54 HB2 ARG 7 2HB ARG 7 2.156 -1.551 -9.412 55 HB3 ARG 7 3HB ARG 7 2.464 -2.661 -10.741 56 HG2 ARG 7 2HG ARG 7 4.102 -0.191 -10.584 57 HG3 ARG 7 3HG ARG 7 4.420 -1.481 -9.423 58 HD2 ARG 7 2HD ARG 7 5.829 -1.679 -11.420 59 HD3 ARG 7 3HD ARG 7 4.751 -3.063 -11.235 60 HE ARG 7 HE ARG 7 3.740 -2.489 -13.203 61 HH11 ARG 7 1HH1 ARG 7 5.590 0.223 -12.045 62 HH12 ARG 7 2HH1 ARG 7 5.359 1.162 -13.483 63 HH21 ARG 7 1HH2 ARG 7 3.428 -1.262 -15.101 64 HH22 ARG 7 2HH2 ARG 7 4.128 0.317 -15.220 65 H GLY 8 H GLY 8 0.236 -0.877 -9.272 66 HA2 GLY 8 2HA GLY 8 -1.823 -2.564 -10.106 67 HA3 GLY 8 3HA GLY 8 -1.944 -1.405 -8.790 68 H VAL 9 H VAL 9 -1.273 0.747 -10.864 69 HA VAL 9 HA VAL 9 -4.044 1.209 -11.639 70 HB VAL 9 HB VAL 9 -1.664 3.050 -11.911 71 HG11 VAL 9 1HG1 VAL 9 -4.409 3.202 -12.808 72 HG12 VAL 9 2HG1 VAL 9 -4.007 4.531 -11.718 73 HG13 VAL 9 3HG1 VAL 9 -3.045 4.259 -13.171 74 HG21 VAL 9 1HG2 VAL 9 -2.882 4.197 -9.942 75 HG22 VAL 9 2HG2 VAL 9 -3.639 2.623 -9.698 76 HG23 VAL 9 3HG2 VAL 9 -1.884 2.781 -9.612 77 H THR 10 H THR 10 -1.197 0.010 -13.007 78 HA THR 10 HA THR 10 -1.232 0.953 -15.616 79 HB THR 10 HB THR 10 0.454 -0.640 -14.470 80 HG1 THR 10 HG1 THR 10 1.073 -1.403 -16.567 81 HG21 THR 10 1HG2 THR 10 -1.617 -2.366 -14.379 82 HG22 THR 10 2HG2 THR 10 0.072 -2.872 -14.408 83 HG23 THR 10 3HG2 THR 10 -0.870 -2.859 -15.898 84 H LYS 11 H LYS 11 -3.494 -1.049 -14.016 85 HA LYS 11 HA LYS 11 -4.518 -2.626 -16.053 86 HB2 LYS 11 2HB LYS 11 -5.880 -3.219 -14.389 87 HB3 LYS 11 3HB LYS 11 -5.294 -1.864 -13.433 88 HG2 LYS 11 2HG LYS 11 -7.011 -0.428 -14.378 89 HG3 LYS 11 3HG LYS 11 -7.582 -1.757 -15.389 90 HD2 LYS 11 2HD LYS 11 -7.411 -2.371 -12.521 91 HD3 LYS 11 3HD LYS 11 -8.592 -1.129 -12.944 92 HE2 LYS 11 2HE LYS 11 -9.998 -2.704 -13.626 93 HE3 LYS 11 3HE LYS 11 -8.827 -3.225 -14.837 94 HZ1 LYS 11 1HZ LYS 11 -7.855 -4.724 -13.258 95 HZ2 LYS 11 2HZ LYS 11 -9.520 -5.016 -13.322 96 HZ3 LYS 11 3HZ LYS 11 -8.861 -4.162 -12.020 97 H ARG 12 H ARG 12 -5.228 0.747 -15.257 98 HA ARG 12 HA ARG 12 -7.164 0.989 -17.386 99 HB2 ARG 12 2HB ARG 12 -7.686 3.035 -16.501 100 HB3 ARG 12 3HB ARG 12 -6.981 2.278 -15.078 101 HG2 ARG 12 2HG ARG 12 -4.774 3.364 -16.148 102 HG3 ARG 12 3HG ARG 12 -5.987 4.504 -16.733 103 HD2 ARG 12 2HD ARG 12 -6.030 3.679 -13.868 104 HD3 ARG 12 3HD ARG 12 -4.823 4.846 -14.405 105 HE ARG 12 HE ARG 12 -7.237 5.752 -15.375 106 HH11 ARG 12 1HH1 ARG 12 -5.856 5.058 -12.256 107 HH12 ARG 12 2HH1 ARG 12 -6.802 6.249 -11.427 108 HH21 ARG 12 1HH2 ARG 12 -8.489 7.324 -14.295 109 HH22 ARG 12 2HH2 ARG 12 -8.300 7.537 -12.588 110 H SER 13 H SER 13 -3.774 1.361 -17.012 111 HA SER 13 HA SER 13 -3.465 3.126 -19.289 112 HB2 SER 13 2HB SER 13 -1.774 2.144 -17.125 113 HB3 SER 13 3HB SER 13 -0.951 2.112 -18.684 114 HG SER 13 HG SER 13 -0.943 4.225 -18.728 115 H LEU 14 H LEU 14 -3.676 -0.230 -18.701 116 HA LEU 14 HA LEU 14 -2.385 -0.890 -21.248 117 HB2 LEU 14 2HB LEU 14 -2.452 -3.193 -20.510 118 HB3 LEU 14 3HB LEU 14 -1.697 -2.173 -19.286 119 HG LEU 14 HG LEU 14 -4.166 -2.190 -18.300 120 HD11 LEU 14 1HD1 LEU 14 -4.663 -3.769 -20.386 121 HD12 LEU 14 2HD1 LEU 14 -5.480 -3.958 -18.834 122 HD13 LEU 14 3HD1 LEU 14 -4.114 -4.995 -19.243 123 HD21 LEU 14 1HD2 LEU 14 -3.325 -4.490 -17.209 124 HD22 LEU 14 2HD2 LEU 14 -2.651 -2.915 -16.788 125 HD23 LEU 14 3HD2 LEU 14 -1.820 -3.949 -17.952 126 H SER 15 H SER 15 -5.470 -0.843 -19.627 127 HA SER 15 HA SER 15 -7.157 -2.459 -20.842 128 HB2 SER 15 2HB SER 15 -8.340 0.097 -21.293 129 HB3 SER 15 3HB SER 15 -8.648 -1.032 -19.974 130 HG SER 15 HG SER 15 -7.649 1.291 -19.687 131 HA PRO 16 HA PRO 16 -7.309 -0.050 -25.028 132 HB2 PRO 16 2HB PRO 16 -5.461 1.901 -25.410 133 HB3 PRO 16 3HB PRO 16 -7.041 2.205 -24.679 134 HG2 PRO 16 2HG PRO 16 -4.384 1.817 -23.355 135 HG3 PRO 16 3HG PRO 16 -5.654 3.001 -22.991 136 HD2 PRO 16 2HD PRO 16 -5.309 0.741 -21.539 137 HD3 PRO 16 3HD PRO 16 -6.904 1.479 -21.793 138 H HIS 17 H HIS 17 -5.984 -2.336 -24.564 139 HA HIS 17 HA HIS 17 -3.752 -2.186 -26.461 140 HB2 HIS 17 2HB HIS 17 -2.333 -3.562 -25.151 141 HB3 HIS 17 3HB HIS 17 -2.937 -2.323 -24.054 142 HD1 HIS 17 HD1 HIS 17 -1.881 -5.140 -23.137 143 HD2 HIS 17 HD2 HIS 17 -5.871 -4.097 -23.644 144 HE1 HIS 17 HE1 HIS 17 -3.182 -6.734 -21.691 145 H ARG 18 H ARG 18 -3.067 -4.832 -26.559 146 HA ARG 18 HA ARG 18 -4.833 -5.945 -28.329 147 HB2 ARG 18 2HB ARG 18 -2.704 -7.069 -26.574 148 HB3 ARG 18 3HB ARG 18 -3.783 -8.200 -27.381 149 HG2 ARG 18 2HG ARG 18 -2.515 -6.054 -29.000 150 HG3 ARG 18 3HG ARG 18 -1.531 -7.426 -28.487 151 HD2 ARG 18 2HD ARG 18 -2.350 -8.575 -30.202 152 HD3 ARG 18 3HD ARG 18 -3.929 -8.523 -29.419 153 HE ARG 18 HE ARG 18 -4.602 -6.961 -30.954 154 HH11 ARG 18 1HH1 ARG 18 -1.135 -7.254 -31.059 155 HH12 ARG 18 2HH1 ARG 18 -0.964 -6.268 -32.473 156 HH21 ARG 18 1HH2 ARG 18 -4.390 -5.661 -32.816 157 HH22 ARG 18 2HH2 ARG 18 -2.816 -5.361 -33.471 158 HA PRO 19 HA PRO 19 -8.206 -6.799 -25.460 159 HB2 PRO 19 2HB PRO 19 -10.037 -7.262 -27.410 160 HB3 PRO 19 3HB PRO 19 -9.573 -5.636 -26.896 161 HG2 PRO 19 2HG PRO 19 -8.643 -7.212 -29.265 162 HG3 PRO 19 3HG PRO 19 -9.087 -5.498 -29.166 163 HD2 PRO 19 2HD PRO 19 -6.513 -6.338 -29.164 164 HD3 PRO 19 3HD PRO 19 -7.045 -4.890 -28.285 165 H ARG 20 H ARG 20 -6.410 -8.766 -27.444 166 HA ARG 20 HA ARG 20 -7.964 -11.089 -27.679 167 HB2 ARG 20 2HB ARG 20 -6.101 -11.305 -28.968 168 HB3 ARG 20 3HB ARG 20 -5.087 -10.421 -27.837 169 HG2 ARG 20 2HG ARG 20 -4.588 -12.296 -26.604 170 HG3 ARG 20 3HG ARG 20 -6.047 -13.148 -27.114 171 HD2 ARG 20 2HD ARG 20 -5.104 -13.365 -29.376 172 HD3 ARG 20 3HD ARG 20 -3.637 -12.554 -28.828 173 HE ARG 20 HE ARG 20 -4.293 -14.871 -27.272 174 HH11 ARG 20 1HH1 ARG 20 -2.736 -13.740 -30.174 175 HH12 ARG 20 2HH1 ARG 20 -1.677 -15.106 -30.294 176 HH21 ARG 20 1HH2 ARG 20 -2.904 -16.674 -27.419 177 HH22 ARG 20 2HH2 ARG 20 -1.774 -16.775 -28.727 178 H HIS 21 H HIS 21 -5.277 -10.586 -25.384 179 HA HIS 21 HA HIS 21 -6.388 -12.620 -23.635 180 HB2 HIS 21 2HB HIS 21 -4.321 -12.375 -22.359 181 HB3 HIS 21 3HB HIS 21 -3.961 -12.568 -24.072 182 HD1 HIS 21 HD1 HIS 21 -1.919 -11.281 -22.165 183 HD2 HIS 21 HD2 HIS 21 -4.675 -9.144 -24.422 184 HE1 HIS 21 HE1 HIS 21 -0.949 -8.973 -22.402 185 H SER 22 H SER 22 -6.554 -9.260 -23.991 186 HA SER 22 HA SER 22 -6.612 -8.229 -21.447 187 HB2 SER 22 2HB SER 22 -7.140 -7.192 -23.863 188 HB3 SER 22 3HB SER 22 -8.792 -7.342 -23.266 189 HG SER 22 HG SER 22 -7.570 -5.321 -22.788 190 H ARG 23 H ARG 23 -8.790 -10.474 -22.872 191 HA ARG 23 HA ARG 23 -11.085 -10.000 -21.309 192 HB2 ARG 23 2HB ARG 23 -10.048 -12.270 -22.933 193 HB3 ARG 23 3HB ARG 23 -11.342 -12.609 -21.792 194 HG2 ARG 23 2HG ARG 23 -11.739 -10.259 -23.523 195 HG3 ARG 23 3HG ARG 23 -11.750 -11.831 -24.326 196 HD2 ARG 23 2HD ARG 23 -13.297 -11.710 -21.835 197 HD3 ARG 23 3HD ARG 23 -13.904 -10.677 -23.129 198 HE ARG 23 HE ARG 23 -14.079 -13.509 -22.992 199 HH11 ARG 23 1HH1 ARG 23 -13.668 -10.861 -25.214 200 HH12 ARG 23 2HH1 ARG 23 -14.350 -11.714 -26.560 201 HH21 ARG 23 1HH2 ARG 23 -14.979 -14.642 -24.755 202 HH22 ARG 23 2HH2 ARG 23 -15.096 -13.864 -26.297 203 H LEU 24 H LEU 24 -8.129 -11.763 -20.692 204 HA LEU 24 HA LEU 24 -9.185 -12.744 -18.142 205 HB2 LEU 24 2HB LEU 24 -7.366 -14.240 -18.071 206 HB3 LEU 24 3HB LEU 24 -7.965 -14.266 -19.729 207 HG LEU 24 HG LEU 24 -6.061 -12.552 -20.170 208 HD11 LEU 24 1HD1 LEU 24 -4.104 -13.382 -18.585 209 HD12 LEU 24 2HD1 LEU 24 -5.442 -13.562 -17.452 210 HD13 LEU 24 3HD1 LEU 24 -5.112 -11.992 -18.183 211 HD21 LEU 24 1HD2 LEU 24 -4.435 -14.539 -20.345 212 HD22 LEU 24 2HD2 LEU 24 -5.936 -14.601 -21.269 213 HD23 LEU 24 3HD2 LEU 24 -5.788 -15.509 -19.764 214 H GLN 25 H GLN 25 -7.401 -10.185 -19.406 215 HA GLN 25 HA GLN 25 -5.789 -9.766 -17.023 216 HB2 GLN 25 2HB GLN 25 -4.455 -8.735 -18.482 217 HB3 GLN 25 3HB GLN 25 -5.657 -8.934 -19.750 218 HG2 GLN 25 2HG GLN 25 -5.147 -6.627 -19.609 219 HG3 GLN 25 3HG GLN 25 -6.757 -6.852 -18.926 220 HE21 GLN 25 1HE2 GLN 25 -6.948 -5.327 -17.433 221 HE22 GLN 25 2HE2 GLN 25 -5.831 -5.032 -16.148 222 H ARG 26 H ARG 26 -8.593 -8.365 -18.639 223 HA ARG 26 HA ARG 26 -8.937 -6.055 -17.166 224 HB2 ARG 26 2HB ARG 26 -10.470 -7.581 -18.984 225 HB3 ARG 26 3HB ARG 26 -11.493 -7.297 -17.582 226 HG2 ARG 26 2HG ARG 26 -11.083 -4.891 -17.777 227 HG3 ARG 26 3HG ARG 26 -10.079 -5.186 -19.198 228 HD2 ARG 26 2HD ARG 26 -12.951 -6.062 -19.016 229 HD3 ARG 26 3HD ARG 26 -12.472 -4.482 -19.635 230 HE ARG 26 HE ARG 26 -10.988 -6.280 -21.068 231 HH11 ARG 26 1HH1 ARG 26 -14.381 -5.761 -20.489 232 HH12 ARG 26 2HH1 ARG 26 -14.873 -6.390 -22.026 233 HH21 ARG 26 1HH2 ARG 26 -11.623 -7.111 -23.095 234 HH22 ARG 26 2HH2 ARG 26 -13.304 -7.159 -23.508 Start of MODEL 8 1 H1 TYR 1 H TYR 1 2.341 -2.675 -2.516 2 HA TYR 1 HA TYR 1 1.391 -1.236 -1.024 3 HB2 TYR 1 2HB TYR 1 4.231 -0.248 -0.705 4 HB3 TYR 1 3HB TYR 1 2.932 -0.117 0.475 5 HD1 TYR 1 HD1 TYR 1 5.317 -2.403 -1.132 6 HD2 TYR 1 HD2 TYR 1 2.291 -2.005 1.833 7 HE1 TYR 1 HE1 TYR 1 5.992 -4.561 -0.162 8 HE2 TYR 1 HE2 TYR 1 2.958 -4.161 2.811 9 HH TYR 1 HH TYR 1 5.542 -5.549 2.617 10 H TYR 2 H TYR 2 3.982 0.724 -2.501 11 HA TYR 2 HA TYR 2 2.051 2.902 -2.841 12 HB2 TYR 2 2HB TYR 2 4.513 3.902 -3.587 13 HB3 TYR 2 3HB TYR 2 3.775 4.072 -1.998 14 HD1 TYR 2 HD1 TYR 2 6.052 1.900 -3.978 15 HD2 TYR 2 HD2 TYR 2 4.797 3.141 -0.106 16 HE1 TYR 2 HE1 TYR 2 7.933 0.669 -2.980 17 HE2 TYR 2 HE2 TYR 2 6.675 1.914 0.902 18 HH TYR 2 HH TYR 2 8.136 -0.066 0.259 19 H HIS 3 H HIS 3 4.312 0.878 -4.629 20 HA HIS 3 HA HIS 3 4.274 2.101 -7.104 21 HB2 HIS 3 2HB HIS 3 5.341 -0.203 -6.123 22 HB3 HIS 3 3HB HIS 3 4.088 -0.843 -7.182 23 HD1 HIS 3 HD1 HIS 3 6.850 -1.483 -8.024 24 HD2 HIS 3 HD2 HIS 3 4.998 2.070 -9.124 25 HE1 HIS 3 HE1 HIS 3 8.067 -0.699 -10.080 26 H PHE 4 H PHE 4 1.715 0.537 -5.455 27 HA PHE 4 HA PHE 4 0.137 -0.342 -7.599 28 HB2 PHE 4 2HB PHE 4 -0.393 0.417 -4.761 29 HB3 PHE 4 3HB PHE 4 -1.768 0.233 -5.845 30 HD1 PHE 4 HD1 PHE 4 -2.821 -1.742 -5.309 31 HD2 PHE 4 HD2 PHE 4 1.426 -1.665 -5.570 32 HE1 PHE 4 HE1 PHE 4 -2.760 -4.178 -4.971 33 HE2 PHE 4 HE2 PHE 4 1.494 -4.101 -5.234 34 HZ PHE 4 HZ PHE 4 -0.600 -5.361 -4.934 35 H TRP 5 H TRP 5 0.981 2.797 -6.635 36 HA TRP 5 HA TRP 5 -1.338 4.214 -7.425 37 HB2 TRP 5 2HB TRP 5 -0.017 6.184 -7.251 38 HB3 TRP 5 3HB TRP 5 0.573 5.088 -6.004 39 HD1 TRP 5 HD1 TRP 5 2.593 3.331 -7.590 40 HE1 TRP 5 HE1 TRP 5 4.751 4.347 -8.557 41 HE3 TRP 5 HE3 TRP 5 1.175 8.240 -7.756 42 HZ2 TRP 5 HZ2 TRP 5 5.723 6.893 -9.293 43 HZ3 TRP 5 HZ3 TRP 5 2.778 9.903 -8.604 44 HH2 TRP 5 HH2 TRP 5 5.005 9.241 -9.355 45 H HIS 6 H HIS 6 1.509 3.092 -9.153 46 HA HIS 6 HA HIS 6 0.382 4.184 -11.646 47 HB2 HIS 6 2HB HIS 6 2.854 4.650 -10.705 48 HB3 HIS 6 3HB HIS 6 3.171 3.166 -11.597 49 HD1 HIS 6 HD1 HIS 6 0.957 4.008 -13.845 50 HD2 HIS 6 HD2 HIS 6 4.297 6.145 -12.602 51 HE1 HIS 6 HE1 HIS 6 1.516 5.551 -15.751 52 H ARG 7 H ARG 7 1.748 1.315 -10.121 53 HA ARG 7 HA ARG 7 1.545 -0.345 -12.428 54 HB2 ARG 7 2HB ARG 7 1.666 -1.180 -9.526 55 HB3 ARG 7 3HB ARG 7 2.034 -2.184 -10.922 56 HG2 ARG 7 2HG ARG 7 3.565 0.329 -10.356 57 HG3 ARG 7 3HG ARG 7 3.985 -1.208 -9.596 58 HD2 ARG 7 2HD ARG 7 5.287 -1.449 -11.422 59 HD3 ARG 7 3HD ARG 7 3.782 -1.988 -12.166 60 HE ARG 7 HE ARG 7 3.898 0.769 -12.466 61 HH11 ARG 7 1HH1 ARG 7 5.699 -2.028 -13.492 62 HH12 ARG 7 2HH1 ARG 7 6.239 -1.300 -14.968 63 HH21 ARG 7 1HH2 ARG 7 4.603 1.738 -14.407 64 HH22 ARG 7 2HH2 ARG 7 5.616 0.842 -15.487 65 H GLY 8 H GLY 8 -0.259 -0.542 -9.350 66 HA2 GLY 8 2HA GLY 8 -2.274 -2.229 -10.287 67 HA3 GLY 8 3HA GLY 8 -2.426 -1.151 -8.908 68 H VAL 9 H VAL 9 -1.801 1.129 -10.858 69 HA VAL 9 HA VAL 9 -4.581 1.567 -11.614 70 HB VAL 9 HB VAL 9 -2.247 3.478 -11.769 71 HG11 VAL 9 1HG1 VAL 9 -4.992 3.616 -12.669 72 HG12 VAL 9 2HG1 VAL 9 -4.623 4.892 -11.507 73 HG13 VAL 9 3HG1 VAL 9 -3.651 4.721 -12.970 74 HG21 VAL 9 1HG2 VAL 9 -4.217 2.876 -9.597 75 HG22 VAL 9 2HG2 VAL 9 -2.468 3.077 -9.491 76 HG23 VAL 9 3HG2 VAL 9 -3.503 4.482 -9.744 77 H THR 10 H THR 10 -1.704 0.515 -13.036 78 HA THR 10 HA THR 10 -1.822 1.611 -15.604 79 HB THR 10 HB THR 10 0.000 0.105 -14.521 80 HG1 THR 10 HG1 THR 10 0.831 0.190 -16.473 81 HG21 THR 10 1HG2 THR 10 -0.173 -2.156 -14.644 82 HG22 THR 10 2HG2 THR 10 -1.154 -2.110 -16.109 83 HG23 THR 10 3HG2 THR 10 -1.896 -1.794 -14.540 84 H LYS 11 H LYS 11 -3.958 -0.525 -14.071 85 HA LYS 11 HA LYS 11 -4.851 -2.215 -16.057 86 HB2 LYS 11 2HB LYS 11 -6.296 -2.751 -14.445 87 HB3 LYS 11 3HB LYS 11 -5.771 -1.346 -13.526 88 HG2 LYS 11 2HG LYS 11 -7.463 0.020 -14.619 89 HG3 LYS 11 3HG LYS 11 -7.977 -1.371 -15.578 90 HD2 LYS 11 2HD LYS 11 -7.912 -1.823 -12.675 91 HD3 LYS 11 3HD LYS 11 -9.092 -0.627 -13.214 92 HE2 LYS 11 2HE LYS 11 -8.860 -3.306 -14.544 93 HE3 LYS 11 3HE LYS 11 -9.820 -3.090 -13.081 94 HZ1 LYS 11 1HZ LYS 11 -10.250 -1.933 -15.758 95 HZ2 LYS 11 2HZ LYS 11 -10.903 -1.185 -14.389 96 HZ3 LYS 11 3HZ LYS 11 -11.341 -2.773 -14.775 97 H ARG 12 H ARG 12 -5.696 1.176 -15.514 98 HA ARG 12 HA ARG 12 -7.519 1.214 -17.759 99 HB2 ARG 12 2HB ARG 12 -7.532 3.722 -17.224 100 HB3 ARG 12 3HB ARG 12 -8.192 2.629 -16.015 101 HG2 ARG 12 2HG ARG 12 -6.640 3.172 -14.501 102 HG3 ARG 12 3HG ARG 12 -5.339 3.178 -15.693 103 HD2 ARG 12 2HD ARG 12 -5.769 5.399 -14.661 104 HD3 ARG 12 3HD ARG 12 -5.930 5.384 -16.417 105 HE ARG 12 HE ARG 12 -8.421 4.953 -15.079 106 HH11 ARG 12 1HH1 ARG 12 -6.159 7.383 -16.128 107 HH12 ARG 12 2HH1 ARG 12 -7.350 8.637 -16.224 108 HH21 ARG 12 1HH2 ARG 12 -9.999 6.596 -15.201 109 HH22 ARG 12 2HH2 ARG 12 -9.534 8.189 -15.695 110 H SER 13 H SER 13 -4.180 1.708 -17.219 111 HA SER 13 HA SER 13 -3.790 3.402 -19.538 112 HB2 SER 13 2HB SER 13 -2.246 2.651 -17.220 113 HB3 SER 13 3HB SER 13 -1.303 2.389 -18.687 114 HG SER 13 HG SER 13 -2.731 4.782 -18.397 115 H LEU 14 H LEU 14 -3.958 0.068 -18.844 116 HA LEU 14 HA LEU 14 -2.490 -0.655 -21.274 117 HB2 LEU 14 2HB LEU 14 -2.601 -2.939 -20.464 118 HB3 LEU 14 3HB LEU 14 -1.919 -1.869 -19.241 119 HG LEU 14 HG LEU 14 -4.427 -1.855 -18.381 120 HD11 LEU 14 1HD1 LEU 14 -4.748 -3.559 -20.459 121 HD12 LEU 14 2HD1 LEU 14 -5.755 -3.552 -19.012 122 HD13 LEU 14 3HD1 LEU 14 -4.416 -4.691 -19.148 123 HD21 LEU 14 1HD2 LEU 14 -2.976 -2.545 -16.785 124 HD22 LEU 14 2HD2 LEU 14 -2.124 -3.640 -17.874 125 HD23 LEU 14 3HD2 LEU 14 -3.671 -4.119 -17.174 126 H SER 15 H SER 15 -5.684 -0.653 -19.857 127 HA SER 15 HA SER 15 -7.242 -2.326 -21.166 128 HB2 SER 15 2HB SER 15 -8.484 0.172 -21.715 129 HB3 SER 15 3HB SER 15 -8.812 -0.936 -20.383 130 HG SER 15 HG SER 15 -8.058 1.360 -19.952 131 HA PRO 16 HA PRO 16 -7.190 0.052 -25.371 132 HB2 PRO 16 2HB PRO 16 -5.376 2.053 -25.648 133 HB3 PRO 16 3HB PRO 16 -7.009 2.316 -25.023 134 HG2 PRO 16 2HG PRO 16 -4.434 2.013 -23.527 135 HG3 PRO 16 3HG PRO 16 -5.757 3.161 -23.255 136 HD2 PRO 16 2HD PRO 16 -5.444 0.921 -21.766 137 HD3 PRO 16 3HD PRO 16 -7.039 1.612 -22.129 138 H HIS 17 H HIS 17 -5.849 -2.195 -24.834 139 HA HIS 17 HA HIS 17 -3.521 -2.004 -26.598 140 HB2 HIS 17 2HB HIS 17 -2.097 -3.252 -25.185 141 HB3 HIS 17 3HB HIS 17 -2.828 -2.037 -24.140 142 HD1 HIS 17 HD1 HIS 17 -1.654 -4.806 -23.164 143 HD2 HIS 17 HD2 HIS 17 -5.668 -3.948 -23.808 144 HE1 HIS 17 HE1 HIS 17 -2.929 -6.448 -21.748 145 H ARG 18 H ARG 18 -2.722 -4.610 -26.604 146 HA ARG 18 HA ARG 18 -4.386 -5.850 -28.394 147 HB2 ARG 18 2HB ARG 18 -2.244 -6.824 -26.566 148 HB3 ARG 18 3HB ARG 18 -3.241 -8.024 -27.377 149 HG2 ARG 18 2HG ARG 18 -2.580 -7.237 -29.524 150 HG3 ARG 18 3HG ARG 18 -1.780 -5.829 -28.822 151 HD2 ARG 18 2HD ARG 18 0.092 -7.043 -28.888 152 HD3 ARG 18 3HD ARG 18 -0.581 -7.940 -27.527 153 HE ARG 18 HE ARG 18 -0.963 -9.723 -28.923 154 HH11 ARG 18 1HH1 ARG 18 -0.203 -6.901 -30.815 155 HH12 ARG 18 2HH1 ARG 18 -0.059 -7.777 -32.303 156 HH21 ARG 18 1HH2 ARG 18 -0.776 -10.887 -30.875 157 HH22 ARG 18 2HH2 ARG 18 -0.386 -10.044 -32.336 158 HA PRO 19 HA PRO 19 -7.775 -6.819 -25.582 159 HB2 PRO 19 2HB PRO 19 -9.529 -7.434 -27.561 160 HB3 PRO 19 3HB PRO 19 -9.167 -5.772 -27.080 161 HG2 PRO 19 2HG PRO 19 -8.095 -7.354 -29.384 162 HG3 PRO 19 3HG PRO 19 -8.635 -5.665 -29.341 163 HD2 PRO 19 2HD PRO 19 -6.019 -6.361 -29.258 164 HD3 PRO 19 3HD PRO 19 -6.652 -4.923 -28.431 165 H ARG 20 H ARG 20 -5.841 -8.735 -27.501 166 HA ARG 20 HA ARG 20 -7.268 -11.146 -27.674 167 HB2 ARG 20 2HB ARG 20 -5.387 -11.226 -28.976 168 HB3 ARG 20 3HB ARG 20 -4.408 -10.354 -27.805 169 HG2 ARG 20 2HG ARG 20 -3.672 -12.669 -28.085 170 HG3 ARG 20 3HG ARG 20 -4.214 -12.342 -26.438 171 HD2 ARG 20 2HD ARG 20 -6.449 -13.214 -27.970 172 HD3 ARG 20 3HD ARG 20 -5.119 -14.341 -28.234 173 HE ARG 20 HE ARG 20 -5.372 -13.795 -25.481 174 HH11 ARG 20 1HH1 ARG 20 -6.973 -15.486 -28.068 175 HH12 ARG 20 2HH1 ARG 20 -7.689 -16.671 -27.026 176 HH21 ARG 20 1HH2 ARG 20 -6.308 -15.348 -24.098 177 HH22 ARG 20 2HH2 ARG 20 -7.311 -16.591 -24.768 178 H HIS 21 H HIS 21 -4.624 -10.404 -25.393 179 HA HIS 21 HA HIS 21 -5.611 -12.458 -23.588 180 HB2 HIS 21 2HB HIS 21 -3.558 -12.080 -22.335 181 HB3 HIS 21 3HB HIS 21 -3.188 -12.272 -24.046 182 HD1 HIS 21 HD1 HIS 21 -1.277 -10.816 -22.069 183 HD2 HIS 21 HD2 HIS 21 -4.049 -8.929 -24.521 184 HE1 HIS 21 HE1 HIS 21 -0.430 -8.466 -22.355 185 H SER 22 H SER 22 -6.009 -9.143 -24.053 186 HA SER 22 HA SER 22 -6.099 -8.025 -21.544 187 HB2 SER 22 2HB SER 22 -6.671 -7.062 -23.946 188 HB3 SER 22 3HB SER 22 -8.327 -7.384 -23.430 189 HG SER 22 HG SER 22 -7.397 -5.241 -22.919 190 H ARG 23 H ARG 23 -8.198 -10.405 -22.907 191 HA ARG 23 HA ARG 23 -10.414 -10.013 -21.166 192 HB2 ARG 23 2HB ARG 23 -9.545 -12.093 -23.101 193 HB3 ARG 23 3HB ARG 23 -10.704 -12.582 -21.871 194 HG2 ARG 23 2HG ARG 23 -12.268 -10.917 -22.595 195 HG3 ARG 23 3HG ARG 23 -11.086 -10.233 -23.712 196 HD2 ARG 23 2HD ARG 23 -11.050 -12.431 -24.897 197 HD3 ARG 23 3HD ARG 23 -12.376 -12.952 -23.858 198 HE ARG 23 HE ARG 23 -12.907 -10.496 -25.248 199 HH11 ARG 23 1HH1 ARG 23 -12.999 -13.971 -25.451 200 HH12 ARG 23 2HH1 ARG 23 -14.241 -13.997 -26.659 201 HH21 ARG 23 1HH2 ARG 23 -14.543 -10.518 -26.837 202 HH22 ARG 23 2HH2 ARG 23 -15.118 -12.033 -27.447 203 H LEU 24 H LEU 24 -7.398 -11.727 -20.920 204 HA LEU 24 HA LEU 24 -8.257 -13.040 -18.448 205 HB2 LEU 24 2HB LEU 24 -5.509 -13.399 -19.484 206 HB3 LEU 24 3HB LEU 24 -6.609 -14.571 -18.760 207 HG LEU 24 HG LEU 24 -7.016 -13.518 -21.546 208 HD11 LEU 24 1HD1 LEU 24 -5.982 -15.858 -22.101 209 HD12 LEU 24 2HD1 LEU 24 -5.147 -15.622 -20.566 210 HD13 LEU 24 3HD1 LEU 24 -4.945 -14.450 -21.868 211 HD21 LEU 24 1HD2 LEU 24 -8.930 -14.602 -20.560 212 HD22 LEU 24 2HD2 LEU 24 -7.944 -15.982 -20.075 213 HD23 LEU 24 3HD2 LEU 24 -8.231 -15.660 -21.786 214 H GLN 25 H GLN 25 -6.629 -10.277 -19.516 215 HA GLN 25 HA GLN 25 -4.955 -10.028 -17.152 216 HB2 GLN 25 2HB GLN 25 -3.706 -8.807 -18.536 217 HB3 GLN 25 3HB GLN 25 -4.935 -8.940 -19.787 218 HG2 GLN 25 2HG GLN 25 -4.521 -6.636 -19.451 219 HG3 GLN 25 3HG GLN 25 -6.094 -6.991 -18.739 220 HE21 GLN 25 1HE2 GLN 25 -6.295 -5.624 -17.102 221 HE22 GLN 25 2HE2 GLN 25 -5.143 -5.395 -15.835 222 H ARG 26 H ARG 26 -7.863 -8.597 -18.538 223 HA ARG 26 HA ARG 26 -8.246 -6.445 -16.857 224 HB2 ARG 26 2HB ARG 26 -9.783 -7.869 -18.745 225 HB3 ARG 26 3HB ARG 26 -10.759 -7.778 -17.285 226 HG2 ARG 26 2HG ARG 26 -9.437 -5.354 -18.456 227 HG3 ARG 26 3HG ARG 26 -11.021 -5.915 -18.997 228 HD2 ARG 26 2HD ARG 26 -10.690 -5.705 -16.082 229 HD3 ARG 26 3HD ARG 26 -10.620 -4.175 -16.957 230 HE ARG 26 HE ARG 26 -12.929 -5.833 -16.549 231 HH11 ARG 26 1HH1 ARG 26 -11.467 -3.425 -18.594 232 HH12 ARG 26 2HH1 ARG 26 -12.978 -2.842 -19.210 233 HH21 ARG 26 1HH2 ARG 26 -14.924 -5.075 -17.352 234 HH22 ARG 26 2HH2 ARG 26 -14.944 -3.781 -18.502 Start of MODEL 9 1 H1 TYR 1 H TYR 1 3.502 -0.684 0.479 2 HA TYR 1 HA TYR 1 3.546 -0.633 -1.957 3 HB2 TYR 1 2HB TYR 1 0.811 -0.809 -0.703 4 HB3 TYR 1 3HB TYR 1 1.074 -1.109 -2.417 5 HD1 TYR 1 HD1 TYR 1 2.288 -2.204 0.937 6 HD2 TYR 1 HD2 TYR 1 1.596 -3.256 -3.127 7 HE1 TYR 1 HE1 TYR 1 2.887 -4.535 1.445 8 HE2 TYR 1 HE2 TYR 1 2.192 -5.590 -2.630 9 HH TYR 1 HH TYR 1 3.758 -6.531 0.169 10 H TYR 2 H TYR 2 4.271 1.467 -2.572 11 HA TYR 2 HA TYR 2 2.178 3.467 -3.027 12 HB2 TYR 2 2HB TYR 2 4.562 4.608 -3.831 13 HB3 TYR 2 3HB TYR 2 3.803 4.814 -2.256 14 HD1 TYR 2 HD1 TYR 2 4.868 4.054 -0.308 15 HD2 TYR 2 HD2 TYR 2 6.265 2.735 -4.105 16 HE1 TYR 2 HE1 TYR 2 6.826 3.033 0.774 17 HE2 TYR 2 HE2 TYR 2 8.227 1.709 -3.033 18 HH TYR 2 HH TYR 2 8.457 1.210 0.288 19 H HIS 3 H HIS 3 4.594 1.532 -4.706 20 HA HIS 3 HA HIS 3 4.488 2.603 -7.242 21 HB2 HIS 3 2HB HIS 3 5.369 0.571 -8.034 22 HB3 HIS 3 3HB HIS 3 5.909 0.653 -6.359 23 HD1 HIS 3 HD1 HIS 3 3.560 -0.460 -4.849 24 HD2 HIS 3 HD2 HIS 3 4.870 -2.052 -8.456 25 HE1 HIS 3 HE1 HIS 3 2.725 -2.832 -4.881 26 H PHE 4 H PHE 4 2.046 0.872 -5.535 27 HA PHE 4 HA PHE 4 0.526 -0.154 -7.642 28 HB2 PHE 4 2HB PHE 4 0.291 -0.139 -4.921 29 HB3 PHE 4 3HB PHE 4 -1.020 0.939 -5.388 30 HD1 PHE 4 HD1 PHE 4 -3.074 0.000 -5.767 31 HD2 PHE 4 HD2 PHE 4 0.415 -2.356 -6.395 32 HE1 PHE 4 HE1 PHE 4 -4.486 -1.945 -6.294 33 HE2 PHE 4 HE2 PHE 4 -0.991 -4.304 -6.924 34 HZ PHE 4 HZ PHE 4 -3.445 -4.100 -6.874 35 H TRP 5 H TRP 5 1.144 3.068 -6.774 36 HA TRP 5 HA TRP 5 -1.262 4.294 -7.618 37 HB2 TRP 5 2HB TRP 5 -0.092 6.352 -7.485 38 HB3 TRP 5 3HB TRP 5 0.601 5.333 -6.227 39 HD1 TRP 5 HD1 TRP 5 2.741 3.714 -7.781 40 HE1 TRP 5 HE1 TRP 5 4.792 4.873 -8.817 41 HE3 TRP 5 HE3 TRP 5 0.909 8.476 -8.094 42 HZ2 TRP 5 HZ2 TRP 5 5.535 7.464 -9.655 43 HZ3 TRP 5 HZ3 TRP 5 2.354 10.237 -9.024 44 HH2 TRP 5 HH2 TRP 5 4.619 9.740 -9.788 45 H HIS 6 H HIS 6 1.657 3.306 -9.304 46 HA HIS 6 HA HIS 6 0.468 4.235 -11.833 47 HB2 HIS 6 2HB HIS 6 2.973 4.773 -10.833 48 HB3 HIS 6 3HB HIS 6 3.284 3.419 -11.916 49 HD1 HIS 6 HD1 HIS 6 1.172 6.583 -12.212 50 HD2 HIS 6 HD2 HIS 6 3.994 4.384 -14.325 51 HE1 HIS 6 HE1 HIS 6 1.502 7.818 -14.377 52 H ARG 7 H ARG 7 2.054 1.529 -10.222 53 HA ARG 7 HA ARG 7 1.967 -0.219 -12.470 54 HB2 ARG 7 2HB ARG 7 2.156 -0.944 -9.542 55 HB3 ARG 7 3HB ARG 7 2.593 -1.965 -10.905 56 HG2 ARG 7 2HG ARG 7 4.011 0.532 -11.029 57 HG3 ARG 7 3HG ARG 7 4.252 -0.247 -9.464 58 HD2 ARG 7 2HD ARG 7 5.496 -1.888 -10.348 59 HD3 ARG 7 3HD ARG 7 4.412 -2.089 -11.724 60 HE ARG 7 HE ARG 7 5.820 0.281 -12.104 61 HH11 ARG 7 1HH1 ARG 7 6.460 -3.135 -11.902 62 HH12 ARG 7 2HH1 ARG 7 7.840 -3.071 -12.947 63 HH21 ARG 7 1HH2 ARG 7 7.635 0.379 -13.482 64 HH22 ARG 7 2HH2 ARG 7 8.508 -1.071 -13.845 65 H GLY 8 H GLY 8 0.184 -0.439 -9.381 66 HA2 GLY 8 2HA GLY 8 -1.697 -2.308 -10.247 67 HA3 GLY 8 3HA GLY 8 -1.933 -1.190 -8.912 68 H VAL 9 H VAL 9 -1.475 1.048 -10.960 69 HA VAL 9 HA VAL 9 -4.281 1.252 -11.720 70 HB VAL 9 HB VAL 9 -2.088 3.314 -11.977 71 HG11 VAL 9 1HG1 VAL 9 -3.579 4.403 -13.219 72 HG12 VAL 9 2HG1 VAL 9 -4.837 3.216 -12.868 73 HG13 VAL 9 3HG1 VAL 9 -4.561 4.563 -11.763 74 HG21 VAL 9 1HG2 VAL 9 -3.400 4.319 -9.993 75 HG22 VAL 9 2HG2 VAL 9 -4.010 2.680 -9.767 76 HG23 VAL 9 3HG2 VAL 9 -2.277 2.996 -9.680 77 H THR 10 H THR 10 -1.341 0.343 -13.112 78 HA THR 10 HA THR 10 -1.421 1.304 -15.697 79 HB THR 10 HB THR 10 0.340 -0.214 -14.602 80 HG1 THR 10 HG1 THR 10 0.937 -0.997 -16.713 81 HG21 THR 10 1HG2 THR 10 -0.914 -2.505 -15.984 82 HG22 THR 10 2HG2 THR 10 -1.643 -2.032 -14.450 83 HG23 THR 10 3HG2 THR 10 0.065 -2.462 -14.519 84 H LYS 11 H LYS 11 -3.564 -0.900 -14.164 85 HA LYS 11 HA LYS 11 -4.517 -2.454 -16.233 86 HB2 LYS 11 2HB LYS 11 -5.898 -3.120 -14.613 87 HB3 LYS 11 3HB LYS 11 -5.345 -1.783 -13.613 88 HG2 LYS 11 2HG LYS 11 -7.085 -0.353 -14.539 89 HG3 LYS 11 3HG LYS 11 -7.630 -1.676 -15.574 90 HD2 LYS 11 2HD LYS 11 -8.325 -2.965 -13.698 91 HD3 LYS 11 3HD LYS 11 -7.528 -1.867 -12.569 92 HE2 LYS 11 2HE LYS 11 -9.649 -1.082 -12.360 93 HE3 LYS 11 3HE LYS 11 -9.153 -0.119 -13.751 94 HZ1 LYS 11 1HZ LYS 11 -10.316 -1.495 -15.208 95 HZ2 LYS 11 2HZ LYS 11 -11.366 -1.326 -13.893 96 HZ3 LYS 11 3HZ LYS 11 -10.466 -2.747 -14.079 97 H ARG 12 H ARG 12 -5.346 0.885 -15.424 98 HA ARG 12 HA ARG 12 -7.284 1.076 -17.555 99 HB2 ARG 12 2HB ARG 12 -7.892 3.071 -16.636 100 HB3 ARG 12 3HB ARG 12 -7.094 2.376 -15.232 101 HG2 ARG 12 2HG ARG 12 -4.990 3.567 -16.371 102 HG3 ARG 12 3HG ARG 12 -6.276 4.620 -16.965 103 HD2 ARG 12 2HD ARG 12 -6.416 3.922 -14.107 104 HD3 ARG 12 3HD ARG 12 -5.043 4.921 -14.578 105 HE ARG 12 HE ARG 12 -6.492 6.658 -15.060 106 HH11 ARG 12 1HH1 ARG 12 -8.268 3.749 -14.355 107 HH12 ARG 12 2HH1 ARG 12 -9.794 4.558 -14.217 108 HH21 ARG 12 1HH2 ARG 12 -8.495 7.736 -14.881 109 HH22 ARG 12 2HH2 ARG 12 -9.922 6.826 -14.518 110 H SER 13 H SER 13 -3.907 1.554 -17.172 111 HA SER 13 HA SER 13 -3.646 3.331 -19.443 112 HB2 SER 13 2HB SER 13 -1.942 2.413 -17.271 113 HB3 SER 13 3HB SER 13 -1.107 2.363 -18.824 114 HG SER 13 HG SER 13 -0.813 4.410 -18.329 115 H LEU 14 H LEU 14 -3.766 -0.030 -18.870 116 HA LEU 14 HA LEU 14 -2.449 -0.646 -21.416 117 HB2 LEU 14 2HB LEU 14 -2.483 -2.960 -20.685 118 HB3 LEU 14 3HB LEU 14 -1.728 -1.927 -19.474 119 HG LEU 14 HG LEU 14 -4.167 -1.974 -18.441 120 HD11 LEU 14 1HD1 LEU 14 -4.610 -3.610 -20.560 121 HD12 LEU 14 2HD1 LEU 14 -5.531 -3.643 -19.057 122 HD13 LEU 14 3HD1 LEU 14 -4.203 -4.777 -19.301 123 HD21 LEU 14 1HD2 LEU 14 -1.812 -3.730 -18.161 124 HD22 LEU 14 2HD2 LEU 14 -3.301 -4.293 -17.400 125 HD23 LEU 14 3HD2 LEU 14 -2.628 -2.721 -16.967 126 H SER 15 H SER 15 -5.539 -0.745 -19.785 127 HA SER 15 HA SER 15 -7.163 -2.386 -21.051 128 HB2 SER 15 2HB SER 15 -8.494 0.086 -21.421 129 HB3 SER 15 3HB SER 15 -8.672 -1.046 -20.080 130 HG SER 15 HG SER 15 -8.034 1.127 -19.476 131 HA PRO 16 HA PRO 16 -7.425 0.150 -25.155 132 HB2 PRO 16 2HB PRO 16 -5.660 2.188 -25.475 133 HB3 PRO 16 3HB PRO 16 -7.249 2.401 -24.732 134 HG2 PRO 16 2HG PRO 16 -4.575 2.081 -23.425 135 HG3 PRO 16 3HG PRO 16 -5.892 3.198 -23.021 136 HD2 PRO 16 2HD PRO 16 -5.450 0.908 -21.645 137 HD3 PRO 16 3HD PRO 16 -7.074 1.588 -21.872 138 H HIS 17 H HIS 17 -6.024 -2.096 -24.799 139 HA HIS 17 HA HIS 17 -3.823 -1.801 -26.706 140 HB2 HIS 17 2HB HIS 17 -2.292 -3.083 -25.441 141 HB3 HIS 17 3HB HIS 17 -2.965 -1.920 -24.303 142 HD1 HIS 17 HD1 HIS 17 -1.696 -4.707 -23.517 143 HD2 HIS 17 HD2 HIS 17 -5.754 -3.881 -23.856 144 HE1 HIS 17 HE1 HIS 17 -2.853 -6.419 -22.084 145 H ARG 18 H ARG 18 -2.994 -4.395 -26.865 146 HA ARG 18 HA ARG 18 -4.757 -5.588 -28.590 147 HB2 ARG 18 2HB ARG 18 -2.488 -6.598 -26.945 148 HB3 ARG 18 3HB ARG 18 -3.523 -7.784 -27.729 149 HG2 ARG 18 2HG ARG 18 -2.910 -7.115 -29.852 150 HG3 ARG 18 3HG ARG 18 -2.387 -5.519 -29.307 151 HD2 ARG 18 2HD ARG 18 -0.322 -6.240 -28.786 152 HD3 ARG 18 3HD ARG 18 -0.917 -7.758 -28.115 153 HE ARG 18 HE ARG 18 0.131 -7.352 -30.718 154 HH11 ARG 18 1HH1 ARG 18 -2.293 -9.135 -28.967 155 HH12 ARG 18 2HH1 ARG 18 -2.323 -10.452 -30.092 156 HH21 ARG 18 1HH2 ARG 18 0.100 -9.080 -32.206 157 HH22 ARG 18 2HH2 ARG 18 -0.961 -10.420 -31.934 158 HA PRO 19 HA PRO 19 -7.945 -6.710 -25.606 159 HB2 PRO 19 2HB PRO 19 -9.817 -7.274 -27.490 160 HB3 PRO 19 3HB PRO 19 -9.444 -5.626 -26.970 161 HG2 PRO 19 2HG PRO 19 -8.504 -7.106 -29.397 162 HG3 PRO 19 3HG PRO 19 -9.060 -5.428 -29.255 163 HD2 PRO 19 2HD PRO 19 -6.436 -6.090 -29.366 164 HD3 PRO 19 3HD PRO 19 -7.030 -4.693 -28.446 165 H ARG 20 H ARG 20 -6.117 -8.526 -27.715 166 HA ARG 20 HA ARG 20 -7.524 -10.948 -27.891 167 HB2 ARG 20 2HB ARG 20 -5.727 -10.953 -29.310 168 HB3 ARG 20 3HB ARG 20 -4.686 -10.112 -28.168 169 HG2 ARG 20 2HG ARG 20 -3.945 -12.406 -28.584 170 HG3 ARG 20 3HG ARG 20 -4.385 -12.148 -26.894 171 HD2 ARG 20 2HD ARG 20 -6.701 -12.991 -28.320 172 HD3 ARG 20 3HD ARG 20 -5.378 -14.092 -28.700 173 HE ARG 20 HE ARG 20 -5.456 -13.654 -25.923 174 HH11 ARG 20 1HH1 ARG 20 -7.252 -15.233 -28.454 175 HH12 ARG 20 2HH1 ARG 20 -7.907 -16.450 -27.409 176 HH21 ARG 20 1HH2 ARG 20 -6.312 -15.251 -24.538 177 HH22 ARG 20 2HH2 ARG 20 -7.372 -16.459 -25.181 178 H HIS 21 H HIS 21 -4.751 -10.259 -25.752 179 HA HIS 21 HA HIS 21 -5.601 -12.392 -23.970 180 HB2 HIS 21 2HB HIS 21 -3.478 -12.031 -22.831 181 HB3 HIS 21 3HB HIS 21 -3.214 -12.161 -24.568 182 HD1 HIS 21 HD1 HIS 21 -1.189 -10.755 -22.679 183 HD2 HIS 21 HD2 HIS 21 -4.142 -8.811 -24.861 184 HE1 HIS 21 HE1 HIS 21 -0.386 -8.385 -22.935 185 H SER 22 H SER 22 -6.059 -9.066 -24.280 186 HA SER 22 HA SER 22 -6.004 -8.046 -21.729 187 HB2 SER 22 2HB SER 22 -6.738 -7.003 -24.055 188 HB3 SER 22 3HB SER 22 -8.353 -7.357 -23.443 189 HG SER 22 HG SER 22 -8.171 -5.720 -22.151 190 H ARG 23 H ARG 23 -8.161 -10.396 -23.052 191 HA ARG 23 HA ARG 23 -10.270 -10.098 -21.166 192 HB2 ARG 23 2HB ARG 23 -9.529 -12.567 -22.743 193 HB3 ARG 23 3HB ARG 23 -11.088 -12.213 -22.011 194 HG2 ARG 23 2HG ARG 23 -10.580 -10.041 -23.670 195 HG3 ARG 23 3HG ARG 23 -10.048 -11.451 -24.588 196 HD2 ARG 23 2HD ARG 23 -12.732 -11.218 -23.237 197 HD3 ARG 23 3HD ARG 23 -12.442 -10.838 -24.934 198 HE ARG 23 HE ARG 23 -11.490 -13.378 -24.628 199 HH11 ARG 23 1HH1 ARG 23 -14.535 -11.797 -24.037 200 HH12 ARG 23 2HH1 ARG 23 -15.480 -13.219 -24.337 201 HH21 ARG 23 1HH2 ARG 23 -12.723 -15.256 -25.025 202 HH22 ARG 23 2HH2 ARG 23 -14.448 -15.186 -24.897 203 H LEU 24 H LEU 24 -7.226 -11.782 -21.167 204 HA LEU 24 HA LEU 24 -7.918 -13.193 -18.696 205 HB2 LEU 24 2HB LEU 24 -5.235 -13.480 -19.907 206 HB3 LEU 24 3HB LEU 24 -6.278 -14.691 -19.165 207 HG LEU 24 HG LEU 24 -6.858 -13.541 -21.880 208 HD11 LEU 24 1HD1 LEU 24 -5.837 -15.843 -22.585 209 HD12 LEU 24 2HD1 LEU 24 -4.918 -15.661 -21.091 210 HD13 LEU 24 3HD1 LEU 24 -4.800 -14.436 -22.354 211 HD21 LEU 24 1HD2 LEU 24 -8.135 -15.590 -22.148 212 HD22 LEU 24 2HD2 LEU 24 -8.671 -14.713 -20.715 213 HD23 LEU 24 3HD2 LEU 24 -7.636 -16.132 -20.545 214 H GLN 25 H GLN 25 -6.390 -10.372 -19.757 215 HA GLN 25 HA GLN 25 -4.579 -10.186 -17.490 216 HB2 GLN 25 2HB GLN 25 -3.429 -8.902 -18.903 217 HB3 GLN 25 3HB GLN 25 -4.730 -9.003 -20.081 218 HG2 GLN 25 2HG GLN 25 -4.316 -6.709 -19.683 219 HG3 GLN 25 3HG GLN 25 -5.842 -7.108 -18.895 220 HE21 GLN 25 1HE2 GLN 25 -5.958 -5.804 -17.199 221 HE22 GLN 25 2HE2 GLN 25 -4.736 -5.610 -15.994 222 H ARG 26 H ARG 26 -7.579 -8.741 -18.649 223 HA ARG 26 HA ARG 26 -7.883 -6.657 -16.870 224 HB2 ARG 26 2HB ARG 26 -9.517 -8.035 -18.712 225 HB3 ARG 26 3HB ARG 26 -10.404 -8.001 -17.194 226 HG2 ARG 26 2HG ARG 26 -9.155 -5.490 -18.194 227 HG3 ARG 26 3HG ARG 26 -10.649 -6.068 -18.933 228 HD2 ARG 26 2HD ARG 26 -11.743 -6.080 -16.765 229 HD3 ARG 26 3HD ARG 26 -10.242 -5.583 -15.984 230 HE ARG 26 HE ARG 26 -10.806 -3.667 -17.897 231 HH11 ARG 26 1HH1 ARG 26 -12.300 -4.937 -15.020 232 HH12 ARG 26 2HH1 ARG 26 -13.099 -3.452 -14.622 233 HH21 ARG 26 1HH2 ARG 26 -11.853 -1.706 -17.383 234 HH22 ARG 26 2HH2 ARG 26 -12.845 -1.616 -15.967 Start of MODEL 10 1 H1 TYR 1 H TYR 1 2.322 -0.036 -0.391 2 HA TYR 1 HA TYR 1 4.103 -1.061 -2.503 3 HB2 TYR 1 2HB TYR 1 1.104 -1.377 -2.280 4 HB3 TYR 1 3HB TYR 1 2.044 -1.802 -3.706 5 HD1 TYR 1 HD1 TYR 1 3.148 -3.880 -3.854 6 HD2 TYR 1 HD2 TYR 1 1.552 -2.608 -0.121 7 HE1 TYR 1 HE1 TYR 1 3.561 -6.118 -2.922 8 HE2 TYR 1 HE2 TYR 1 1.962 -4.842 0.822 9 HH TYR 1 HH TYR 1 3.129 -7.497 -1.183 10 H TYR 2 H TYR 2 4.434 1.482 -2.065 11 HA TYR 2 HA TYR 2 2.693 3.386 -3.022 12 HB2 TYR 2 2HB TYR 2 4.973 4.501 -3.821 13 HB3 TYR 2 3HB TYR 2 4.557 4.363 -2.117 14 HD1 TYR 2 HD1 TYR 2 6.527 2.791 -4.835 15 HD2 TYR 2 HD2 TYR 2 5.902 3.110 -0.638 16 HE1 TYR 2 HE1 TYR 2 8.606 1.539 -4.436 17 HE2 TYR 2 HE2 TYR 2 7.980 1.860 -0.228 18 HH TYR 2 HH TYR 2 9.532 0.071 -2.521 19 H HIS 3 H HIS 3 4.900 1.322 -4.849 20 HA HIS 3 HA HIS 3 4.756 2.451 -7.351 21 HB2 HIS 3 2HB HIS 3 5.450 0.381 -8.226 22 HB3 HIS 3 3HB HIS 3 6.064 0.381 -6.576 23 HD1 HIS 3 HD1 HIS 3 4.808 -1.947 -8.740 24 HD2 HIS 3 HD2 HIS 3 3.634 -0.829 -4.915 25 HE1 HIS 3 HE1 HIS 3 3.519 -3.907 -7.833 26 H PHE 4 H PHE 4 2.270 0.841 -5.583 27 HA PHE 4 HA PHE 4 0.591 -0.009 -7.644 28 HB2 PHE 4 2HB PHE 4 0.386 -0.404 -5.110 29 HB3 PHE 4 3HB PHE 4 -0.438 1.151 -5.063 30 HD1 PHE 4 HD1 PHE 4 -0.643 -2.333 -6.127 31 HD2 PHE 4 HD2 PHE 4 -2.632 1.429 -6.050 32 HE1 PHE 4 HE1 PHE 4 -2.755 -3.441 -6.730 33 HE2 PHE 4 HE2 PHE 4 -4.747 0.327 -6.651 34 HZ PHE 4 HZ PHE 4 -4.812 -2.111 -6.991 35 H TRP 5 H TRP 5 1.473 3.137 -6.717 36 HA TRP 5 HA TRP 5 -0.870 4.553 -7.429 37 HB2 TRP 5 2HB TRP 5 0.447 6.518 -7.291 38 HB3 TRP 5 3HB TRP 5 1.118 5.417 -6.092 39 HD1 TRP 5 HD1 TRP 5 3.072 3.699 -7.775 40 HE1 TRP 5 HE1 TRP 5 5.155 4.742 -8.870 41 HE3 TRP 5 HE3 TRP 5 1.568 8.583 -7.891 42 HZ2 TRP 5 HZ2 TRP 5 6.044 7.297 -9.675 43 HZ3 TRP 5 HZ3 TRP 5 3.094 10.265 -8.839 44 HH2 TRP 5 HH2 TRP 5 5.285 9.633 -9.712 45 H HIS 6 H HIS 6 1.899 3.409 -9.262 46 HA HIS 6 HA HIS 6 0.680 4.495 -11.713 47 HB2 HIS 6 2HB HIS 6 3.211 4.916 -10.847 48 HB3 HIS 6 3HB HIS 6 3.454 3.471 -11.824 49 HD1 HIS 6 HD1 HIS 6 2.279 3.750 -14.353 50 HD2 HIS 6 HD2 HIS 6 3.411 7.179 -12.299 51 HE1 HIS 6 HE1 HIS 6 2.461 5.550 -16.099 52 H ARG 7 H ARG 7 2.126 1.633 -10.244 53 HA ARG 7 HA ARG 7 1.815 -0.036 -12.531 54 HB2 ARG 7 2HB ARG 7 2.073 -0.859 -9.634 55 HB3 ARG 7 3HB ARG 7 2.374 -1.869 -11.041 56 HG2 ARG 7 2HG ARG 7 3.981 0.474 -11.238 57 HG3 ARG 7 3HG ARG 7 4.191 -0.235 -9.636 58 HD2 ARG 7 2HD ARG 7 5.814 -1.216 -11.085 59 HD3 ARG 7 3HD ARG 7 4.586 -2.436 -10.750 60 HE ARG 7 HE ARG 7 4.082 -0.955 -13.153 61 HH11 ARG 7 1HH1 ARG 7 5.804 -3.650 -11.777 62 HH12 ARG 7 2HH1 ARG 7 5.928 -4.505 -13.279 63 HH21 ARG 7 1HH2 ARG 7 4.239 -2.071 -15.136 64 HH22 ARG 7 2HH2 ARG 7 5.039 -3.606 -15.189 65 H GLY 8 H GLY 8 0.152 -0.216 -9.373 66 HA2 GLY 8 2HA GLY 8 -1.898 -1.916 -10.204 67 HA3 GLY 8 3HA GLY 8 -1.993 -0.824 -8.830 68 H VAL 9 H VAL 9 -1.456 1.434 -10.837 69 HA VAL 9 HA VAL 9 -4.269 1.865 -11.467 70 HB VAL 9 HB VAL 9 -1.941 3.768 -11.758 71 HG11 VAL 9 1HG1 VAL 9 -4.727 3.900 -12.532 72 HG12 VAL 9 2HG1 VAL 9 -4.295 5.197 -11.416 73 HG13 VAL 9 3HG1 VAL 9 -3.396 4.990 -12.920 74 HG21 VAL 9 1HG2 VAL 9 -3.820 3.210 -9.493 75 HG22 VAL 9 2HG2 VAL 9 -2.066 3.397 -9.465 76 HG23 VAL 9 3HG2 VAL 9 -3.099 4.807 -9.696 77 H THR 10 H THR 10 -1.462 0.791 -13.010 78 HA THR 10 HA THR 10 -1.710 1.849 -15.586 79 HB THR 10 HB THR 10 0.173 0.371 -14.572 80 HG1 THR 10 HG1 THR 10 0.501 -0.462 -16.874 81 HG21 THR 10 1HG2 THR 10 0.008 -1.893 -14.649 82 HG22 THR 10 2HG2 THR 10 -1.046 -1.877 -16.063 83 HG23 THR 10 3HG2 THR 10 -1.709 -1.539 -14.464 84 H LYS 11 H LYS 11 -3.760 -0.267 -13.917 85 HA LYS 11 HA LYS 11 -4.738 -1.997 -15.827 86 HB2 LYS 11 2HB LYS 11 -6.098 -2.511 -14.136 87 HB3 LYS 11 3HB LYS 11 -5.541 -1.084 -13.271 88 HG2 LYS 11 2HG LYS 11 -7.293 0.248 -14.306 89 HG3 LYS 11 3HG LYS 11 -7.839 -1.162 -15.216 90 HD2 LYS 11 2HD LYS 11 -7.638 -1.570 -12.314 91 HD3 LYS 11 3HD LYS 11 -8.847 -0.384 -12.813 92 HE2 LYS 11 2HE LYS 11 -10.188 -2.151 -13.113 93 HE3 LYS 11 3HE LYS 11 -9.265 -2.419 -14.591 94 HZ1 LYS 11 1HZ LYS 11 -8.107 -3.536 -12.180 95 HZ2 LYS 11 2HZ LYS 11 -8.240 -4.204 -13.728 96 HZ3 LYS 11 3HZ LYS 11 -9.561 -4.245 -12.672 97 H ARG 12 H ARG 12 -5.576 1.399 -15.302 98 HA ARG 12 HA ARG 12 -7.504 1.389 -17.457 99 HB2 ARG 12 2HB ARG 12 -7.507 3.905 -16.967 100 HB3 ARG 12 3HB ARG 12 -8.095 2.833 -15.704 101 HG2 ARG 12 2HG ARG 12 -6.480 3.430 -14.282 102 HG3 ARG 12 3HG ARG 12 -5.235 3.390 -15.532 103 HD2 ARG 12 2HD ARG 12 -5.599 5.645 -14.558 104 HD3 ARG 12 3HD ARG 12 -5.856 5.576 -16.301 105 HE ARG 12 HE ARG 12 -8.293 5.183 -14.910 106 HH11 ARG 12 1HH1 ARG 12 -6.001 7.644 -15.809 107 HH12 ARG 12 2HH1 ARG 12 -7.170 8.922 -15.797 108 HH21 ARG 12 1HH2 ARG 12 -9.842 6.856 -14.890 109 HH22 ARG 12 2HH2 ARG 12 -9.355 8.473 -15.273 110 H SER 13 H SER 13 -4.146 1.886 -17.099 111 HA SER 13 HA SER 13 -3.878 3.543 -19.464 112 HB2 SER 13 2HB SER 13 -2.211 2.831 -17.212 113 HB3 SER 13 3HB SER 13 -1.344 2.579 -18.726 114 HG SER 13 HG SER 13 -1.421 4.676 -19.144 115 H LEU 14 H LEU 14 -3.992 0.224 -18.692 116 HA LEU 14 HA LEU 14 -2.635 -0.545 -21.172 117 HB2 LEU 14 2HB LEU 14 -2.697 -2.812 -20.308 118 HB3 LEU 14 3HB LEU 14 -1.963 -1.712 -19.143 119 HG LEU 14 HG LEU 14 -4.421 -1.688 -18.159 120 HD11 LEU 14 1HD1 LEU 14 -4.475 -4.533 -18.844 121 HD12 LEU 14 2HD1 LEU 14 -4.817 -3.451 -20.194 122 HD13 LEU 14 3HD1 LEU 14 -5.791 -3.365 -18.726 123 HD21 LEU 14 1HD2 LEU 14 -2.899 -2.356 -16.624 124 HD22 LEU 14 2HD2 LEU 14 -2.094 -3.461 -17.737 125 HD23 LEU 14 3HD2 LEU 14 -3.604 -3.938 -16.959 126 H SER 15 H SER 15 -5.760 -0.524 -19.609 127 HA SER 15 HA SER 15 -7.369 -2.232 -20.805 128 HB2 SER 15 2HB SER 15 -8.629 0.265 -21.357 129 HB3 SER 15 3HB SER 15 -8.920 -0.829 -20.005 130 HG SER 15 HG SER 15 -8.161 1.452 -19.592 131 HA PRO 16 HA PRO 16 -7.519 0.041 -25.066 132 HB2 PRO 16 2HB PRO 16 -5.731 2.043 -25.474 133 HB3 PRO 16 3HB PRO 16 -7.335 2.314 -24.782 134 HG2 PRO 16 2HG PRO 16 -4.693 2.059 -23.398 135 HG3 PRO 16 3HG PRO 16 -6.009 3.208 -23.094 136 HD2 PRO 16 2HD PRO 16 -5.616 1.007 -21.567 137 HD3 PRO 16 3HD PRO 16 -7.230 1.682 -21.873 138 H HIS 17 H HIS 17 -6.142 -2.186 -24.532 139 HA HIS 17 HA HIS 17 -3.894 -2.025 -26.402 140 HB2 HIS 17 2HB HIS 17 -2.410 -3.248 -25.024 141 HB3 HIS 17 3HB HIS 17 -3.095 -2.008 -23.977 142 HD1 HIS 17 HD1 HIS 17 -1.883 -4.750 -22.983 143 HD2 HIS 17 HD2 HIS 17 -5.921 -3.909 -23.486 144 HE1 HIS 17 HE1 HIS 17 -3.098 -6.358 -21.478 145 H ARG 18 H ARG 18 -3.088 -4.633 -26.382 146 HA ARG 18 HA ARG 18 -4.815 -5.911 -28.083 147 HB2 ARG 18 2HB ARG 18 -2.605 -6.840 -26.315 148 HB3 ARG 18 3HB ARG 18 -3.634 -8.063 -27.048 149 HG2 ARG 18 2HG ARG 18 -3.150 -6.823 -29.257 150 HG3 ARG 18 3HG ARG 18 -1.810 -6.097 -28.368 151 HD2 ARG 18 2HD ARG 18 -1.472 -8.694 -27.721 152 HD3 ARG 18 3HD ARG 18 -2.181 -8.859 -29.327 153 HE ARG 18 HE ARG 18 -0.095 -6.946 -29.353 154 HH11 ARG 18 1HH1 ARG 18 -0.674 -10.376 -29.204 155 HH12 ARG 18 2HH1 ARG 18 0.839 -10.795 -29.937 156 HH21 ARG 18 1HH2 ARG 18 1.900 -7.485 -30.319 157 HH22 ARG 18 2HH2 ARG 18 2.303 -9.150 -30.570 158 HA PRO 19 HA PRO 19 -8.103 -6.814 -25.133 159 HB2 PRO 19 2HB PRO 19 -9.926 -7.471 -27.035 160 HB3 PRO 19 3HB PRO 19 -9.547 -5.799 -26.604 161 HG2 PRO 19 2HG PRO 19 -8.556 -7.433 -28.909 162 HG3 PRO 19 3HG PRO 19 -9.094 -5.743 -28.884 163 HD2 PRO 19 2HD PRO 19 -6.477 -6.439 -28.877 164 HD3 PRO 19 3HD PRO 19 -7.080 -4.982 -28.061 165 H ARG 20 H ARG 20 -6.235 -8.774 -27.069 166 HA ARG 20 HA ARG 20 -7.668 -11.187 -27.143 167 HB2 ARG 20 2HB ARG 20 -5.844 -11.368 -28.490 168 HB3 ARG 20 3HB ARG 20 -4.842 -10.370 -27.446 169 HG2 ARG 20 2HG ARG 20 -4.193 -12.147 -26.138 170 HG3 ARG 20 3HG ARG 20 -5.615 -13.107 -26.553 171 HD2 ARG 20 2HD ARG 20 -3.520 -12.394 -28.585 172 HD3 ARG 20 3HD ARG 20 -3.376 -13.818 -27.556 173 HE ARG 20 HE ARG 20 -5.894 -13.877 -28.755 174 HH11 ARG 20 1HH1 ARG 20 -2.540 -14.086 -29.665 175 HH12 ARG 20 2HH1 ARG 20 -2.842 -15.088 -31.046 176 HH21 ARG 20 1HH2 ARG 20 -6.304 -15.195 -30.571 177 HH22 ARG 20 2HH2 ARG 20 -4.984 -15.717 -31.561 178 H HIS 21 H HIS 21 -4.938 -10.419 -24.976 179 HA HIS 21 HA HIS 21 -5.863 -12.427 -23.094 180 HB2 HIS 21 2HB HIS 21 -3.774 -12.000 -21.909 181 HB3 HIS 21 3HB HIS 21 -3.460 -12.251 -23.623 182 HD1 HIS 21 HD1 HIS 21 -1.440 -10.756 -21.846 183 HD2 HIS 21 HD2 HIS 21 -4.392 -8.897 -24.103 184 HE1 HIS 21 HE1 HIS 21 -0.621 -8.408 -22.222 185 H SER 22 H SER 22 -6.281 -9.118 -23.610 186 HA SER 22 HA SER 22 -6.303 -7.958 -21.119 187 HB2 SER 22 2HB SER 22 -6.957 -7.053 -23.534 188 HB3 SER 22 3HB SER 22 -8.590 -7.337 -22.933 189 HG SER 22 HG SER 22 -8.378 -5.731 -21.568 190 H ARG 23 H ARG 23 -8.435 -10.363 -22.382 191 HA ARG 23 HA ARG 23 -10.612 -9.942 -20.605 192 HB2 ARG 23 2HB ARG 23 -9.748 -12.126 -22.445 193 HB3 ARG 23 3HB ARG 23 -10.954 -12.500 -21.221 194 HG2 ARG 23 2HG ARG 23 -12.502 -10.997 -22.117 195 HG3 ARG 23 3HG ARG 23 -11.270 -10.160 -23.065 196 HD2 ARG 23 2HD ARG 23 -11.417 -12.978 -23.724 197 HD3 ARG 23 3HD ARG 23 -12.969 -12.170 -23.946 198 HE ARG 23 HE ARG 23 -11.042 -10.555 -25.116 199 HH11 ARG 23 1HH1 ARG 23 -12.336 -13.759 -25.542 200 HH12 ARG 23 2HH1 ARG 23 -12.035 -13.795 -27.248 201 HH21 ARG 23 1HH2 ARG 23 -10.640 -10.591 -27.361 202 HH22 ARG 23 2HH2 ARG 23 -11.069 -11.993 -28.281 203 H LEU 24 H LEU 24 -7.579 -11.630 -20.367 204 HA LEU 24 HA LEU 24 -8.379 -12.870 -17.838 205 HB2 LEU 24 2HB LEU 24 -5.649 -13.241 -18.915 206 HB3 LEU 24 3HB LEU 24 -6.726 -14.398 -18.135 207 HG LEU 24 HG LEU 24 -7.190 -13.434 -20.944 208 HD11 LEU 24 1HD1 LEU 24 -5.307 -15.516 -19.936 209 HD12 LEU 24 2HD1 LEU 24 -5.109 -14.361 -21.253 210 HD13 LEU 24 3HD1 LEU 24 -6.151 -15.768 -21.464 211 HD21 LEU 24 1HD2 LEU 24 -7.927 -16.142 -20.075 212 HD22 LEU 24 2HD2 LEU 24 -8.833 -14.966 -21.028 213 HD23 LEU 24 3HD2 LEU 24 -8.794 -14.835 -19.268 214 H GLN 25 H GLN 25 -6.794 -10.130 -19.022 215 HA GLN 25 HA GLN 25 -5.090 -9.795 -16.687 216 HB2 GLN 25 2HB GLN 25 -3.851 -8.675 -18.165 217 HB3 GLN 25 3HB GLN 25 -5.132 -8.771 -19.367 218 HG2 GLN 25 2HG GLN 25 -4.626 -6.482 -19.068 219 HG3 GLN 25 3HG GLN 25 -6.178 -6.775 -18.285 220 HE21 GLN 25 1HE2 GLN 25 -6.213 -5.304 -16.711 221 HE22 GLN 25 2HE2 GLN 25 -5.017 -5.141 -15.475 222 H ARG 26 H ARG 26 -8.034 -8.466 -18.081 223 HA ARG 26 HA ARG 26 -8.419 -6.220 -16.540 224 HB2 ARG 26 2HB ARG 26 -10.350 -6.197 -17.656 225 HB3 ARG 26 3HB ARG 26 -9.985 -7.809 -18.257 226 HG2 ARG 26 2HG ARG 26 -11.104 -8.787 -16.316 227 HG3 ARG 26 3HG ARG 26 -11.476 -7.167 -15.722 228 HD2 ARG 26 2HD ARG 26 -12.340 -8.130 -18.436 229 HD3 ARG 26 3HD ARG 26 -13.316 -8.386 -16.989 230 HE ARG 26 HE ARG 26 -12.724 -5.692 -17.047 231 HH11 ARG 26 1HH1 ARG 26 -14.371 -7.981 -19.089 232 HH12 ARG 26 2HH1 ARG 26 -15.464 -6.808 -19.744 233 HH21 ARG 26 1HH2 ARG 26 -14.157 -4.138 -17.903 234 HH22 ARG 26 2HH2 ARG 26 -15.341 -4.622 -19.070 Start of MODEL 11 1 H1 TYR 1 H TYR 1 2.369 -0.371 0.844 2 HA TYR 1 HA TYR 1 2.959 -0.369 -1.408 3 HB2 TYR 1 2HB TYR 1 0.137 -1.055 -0.943 4 HB3 TYR 1 3HB TYR 1 0.522 -0.669 -2.616 5 HD1 TYR 1 HD1 TYR 1 0.736 -3.133 -0.008 6 HD2 TYR 1 HD2 TYR 1 2.364 -1.967 -3.762 7 HE1 TYR 1 HE1 TYR 1 1.637 -5.401 -0.315 8 HE2 TYR 1 HE2 TYR 1 3.268 -4.232 -4.080 9 HH TYR 1 HH TYR 1 3.533 -6.250 -3.198 10 H TYR 2 H TYR 2 3.756 1.436 -2.299 11 HA TYR 2 HA TYR 2 1.935 3.646 -2.925 12 HB2 TYR 2 2HB TYR 2 4.444 4.516 -3.621 13 HB3 TYR 2 3HB TYR 2 3.670 4.795 -2.065 14 HD1 TYR 2 HD1 TYR 2 5.883 2.388 -3.848 15 HD2 TYR 2 HD2 TYR 2 4.668 4.012 -0.108 16 HE1 TYR 2 HE1 TYR 2 7.701 1.163 -2.733 17 HE2 TYR 2 HE2 TYR 2 6.484 2.793 1.018 18 HH TYR 2 HH TYR 2 9.063 1.508 -0.515 19 H HIS 3 H HIS 3 4.220 1.414 -4.417 20 HA HIS 3 HA HIS 3 4.332 2.415 -6.987 21 HB2 HIS 3 2HB HIS 3 5.101 0.045 -5.697 22 HB3 HIS 3 3HB HIS 3 4.098 -0.467 -7.051 23 HD1 HIS 3 HD1 HIS 3 6.478 2.473 -7.073 24 HD2 HIS 3 HD2 HIS 3 6.066 -1.301 -8.759 25 HE1 HIS 3 HE1 HIS 3 8.305 2.302 -8.793 26 H PHE 4 H PHE 4 1.655 1.056 -5.340 27 HA PHE 4 HA PHE 4 0.157 0.039 -7.480 28 HB2 PHE 4 2HB PHE 4 -0.253 0.580 -4.701 29 HB3 PHE 4 3HB PHE 4 -1.629 1.204 -5.605 30 HD1 PHE 4 HD1 PHE 4 0.478 -1.845 -5.261 31 HD2 PHE 4 HD2 PHE 4 -3.344 -0.222 -6.196 32 HE1 PHE 4 HE1 PHE 4 -0.447 -4.120 -5.411 33 HE2 PHE 4 HE2 PHE 4 -4.276 -2.495 -6.346 34 HZ PHE 4 HZ PHE 4 -2.827 -4.447 -5.953 35 H TRP 5 H TRP 5 1.040 3.226 -6.737 36 HA TRP 5 HA TRP 5 -1.200 4.626 -7.753 37 HB2 TRP 5 2HB TRP 5 0.163 6.572 -7.674 38 HB3 TRP 5 3HB TRP 5 0.665 5.570 -6.316 39 HD1 TRP 5 HD1 TRP 5 2.709 3.643 -7.654 40 HE1 TRP 5 HE1 TRP 5 4.936 4.527 -8.595 41 HE3 TRP 5 HE3 TRP 5 1.431 8.553 -8.286 42 HZ2 TRP 5 HZ2 TRP 5 6.009 6.981 -9.487 43 HZ3 TRP 5 HZ3 TRP 5 3.116 10.103 -9.188 44 HH2 TRP 5 HH2 TRP 5 5.357 9.332 -9.774 45 H HIS 6 H HIS 6 1.693 3.299 -9.242 46 HA HIS 6 HA HIS 6 0.715 4.205 -11.867 47 HB2 HIS 6 2HB HIS 6 2.964 5.022 -11.279 48 HB3 HIS 6 3HB HIS 6 3.510 3.360 -11.073 49 HD1 HIS 6 HD1 HIS 6 1.281 4.005 -13.953 50 HD2 HIS 6 HD2 HIS 6 5.361 3.838 -13.187 51 HE1 HIS 6 HE1 HIS 6 2.384 3.886 -16.209 52 H ARG 7 H ARG 7 1.932 1.445 -10.047 53 HA ARG 7 HA ARG 7 1.797 -0.397 -12.218 54 HB2 ARG 7 2HB ARG 7 1.754 -0.994 -9.255 55 HB3 ARG 7 3HB ARG 7 2.168 -2.114 -10.546 56 HG2 ARG 7 2HG ARG 7 3.717 0.376 -9.860 57 HG3 ARG 7 3HG ARG 7 4.135 -1.259 -9.342 58 HD2 ARG 7 2HD ARG 7 3.689 -1.065 -12.210 59 HD3 ARG 7 3HD ARG 7 4.982 -0.005 -11.652 60 HE ARG 7 HE ARG 7 5.551 -2.373 -10.464 61 HH11 ARG 7 1HH1 ARG 7 4.913 -1.421 -13.752 62 HH12 ARG 7 2HH1 ARG 7 5.916 -2.654 -14.441 63 HH21 ARG 7 1HH2 ARG 7 6.874 -4.001 -11.360 64 HH22 ARG 7 2HH2 ARG 7 7.031 -4.121 -13.080 65 H GLY 8 H GLY 8 -0.158 -0.299 -9.228 66 HA2 GLY 8 2HA GLY 8 -2.168 -2.013 -10.124 67 HA3 GLY 8 3HA GLY 8 -2.359 -0.821 -8.846 68 H VAL 9 H VAL 9 -1.582 1.276 -10.941 69 HA VAL 9 HA VAL 9 -4.310 1.712 -11.868 70 HB VAL 9 HB VAL 9 -1.920 3.549 -12.067 71 HG11 VAL 9 1HG1 VAL 9 -4.270 5.031 -12.036 72 HG12 VAL 9 2HG1 VAL 9 -3.234 4.721 -13.431 73 HG13 VAL 9 3HG1 VAL 9 -4.616 3.674 -13.107 74 HG21 VAL 9 1HG2 VAL 9 -2.259 3.341 -9.777 75 HG22 VAL 9 2HG2 VAL 9 -3.236 4.749 -10.194 76 HG23 VAL 9 3HG2 VAL 9 -4.007 3.182 -9.950 77 H THR 10 H THR 10 -1.398 0.480 -13.056 78 HA THR 10 HA THR 10 -1.300 1.352 -15.688 79 HB THR 10 HB THR 10 0.328 -0.205 -14.417 80 HG1 THR 10 HG1 THR 10 -0.370 -0.333 -17.151 81 HG21 THR 10 1HG2 THR 10 -1.749 -1.931 -14.382 82 HG22 THR 10 2HG2 THR 10 -0.060 -2.432 -14.303 83 HG23 THR 10 3HG2 THR 10 -0.920 -2.468 -15.842 84 H LYS 11 H LYS 11 -3.642 -0.606 -14.151 85 HA LYS 11 HA LYS 11 -4.558 -2.235 -16.204 86 HB2 LYS 11 2HB LYS 11 -5.990 -2.805 -14.592 87 HB3 LYS 11 3HB LYS 11 -5.459 -1.427 -13.637 88 HG2 LYS 11 2HG LYS 11 -7.139 -0.023 -14.690 89 HG3 LYS 11 3HG LYS 11 -7.653 -1.376 -15.700 90 HD2 LYS 11 2HD LYS 11 -7.614 -1.940 -12.819 91 HD3 LYS 11 3HD LYS 11 -8.775 -0.705 -13.312 92 HE2 LYS 11 2HE LYS 11 -9.847 -2.197 -14.817 93 HE3 LYS 11 3HE LYS 11 -8.555 -3.387 -14.663 94 HZ1 LYS 11 1HZ LYS 11 -9.430 -3.033 -12.110 95 HZ2 LYS 11 2HZ LYS 11 -9.836 -4.323 -13.125 96 HZ3 LYS 11 3HZ LYS 11 -10.859 -2.981 -13.014 97 H ARG 12 H ARG 12 -5.320 1.148 -15.503 98 HA ARG 12 HA ARG 12 -7.154 1.341 -17.725 99 HB2 ARG 12 2HB ARG 12 -7.736 3.391 -16.895 100 HB3 ARG 12 3HB ARG 12 -7.081 2.672 -15.430 101 HG2 ARG 12 2HG ARG 12 -4.844 3.761 -16.416 102 HG3 ARG 12 3HG ARG 12 -6.037 4.868 -17.098 103 HD2 ARG 12 2HD ARG 12 -6.213 4.128 -14.214 104 HD3 ARG 12 3HD ARG 12 -5.000 5.300 -14.727 105 HE ARG 12 HE ARG 12 -7.406 6.107 -15.835 106 HH11 ARG 12 1HH1 ARG 12 -6.066 5.632 -12.658 107 HH12 ARG 12 2HH1 ARG 12 -7.047 6.854 -11.919 108 HH21 ARG 12 1HH2 ARG 12 -8.703 7.718 -14.874 109 HH22 ARG 12 2HH2 ARG 12 -8.547 8.040 -13.180 110 H SER 13 H SER 13 -3.789 1.756 -17.189 111 HA SER 13 HA SER 13 -3.383 3.480 -19.481 112 HB2 SER 13 2HB SER 13 -1.784 2.535 -17.226 113 HB3 SER 13 3HB SER 13 -0.892 2.514 -18.747 114 HG SER 13 HG SER 13 -0.822 4.538 -17.551 115 H LEU 14 H LEU 14 -3.603 0.135 -18.847 116 HA LEU 14 HA LEU 14 -2.175 -0.563 -21.310 117 HB2 LEU 14 2HB LEU 14 -2.300 -2.860 -20.537 118 HB3 LEU 14 3HB LEU 14 -1.582 -1.818 -19.310 119 HG LEU 14 HG LEU 14 -4.070 -1.788 -18.400 120 HD11 LEU 14 1HD1 LEU 14 -5.443 -3.432 -19.058 121 HD12 LEU 14 2HD1 LEU 14 -4.136 -4.607 -19.199 122 HD13 LEU 14 3HD1 LEU 14 -4.438 -3.464 -20.507 123 HD21 LEU 14 1HD2 LEU 14 -1.765 -3.570 -17.961 124 HD22 LEU 14 2HD2 LEU 14 -3.299 -4.121 -17.289 125 HD23 LEU 14 3HD2 LEU 14 -2.647 -2.549 -16.825 126 H SER 15 H SER 15 -5.345 -0.553 -19.841 127 HA SER 15 HA SER 15 -6.943 -2.185 -21.150 128 HB2 SER 15 2HB SER 15 -8.175 0.324 -21.645 129 HB3 SER 15 3HB SER 15 -8.476 -0.788 -20.309 130 HG SER 15 HG SER 15 -7.594 1.560 -20.015 131 HA PRO 16 HA PRO 16 -6.930 0.254 -25.321 132 HB2 PRO 16 2HB PRO 16 -5.102 2.241 -25.596 133 HB3 PRO 16 3HB PRO 16 -6.722 2.510 -24.942 134 HG2 PRO 16 2HG PRO 16 -4.127 2.160 -23.491 135 HG3 PRO 16 3HG PRO 16 -5.434 3.317 -23.182 136 HD2 PRO 16 2HD PRO 16 -5.120 1.053 -21.731 137 HD3 PRO 16 3HD PRO 16 -6.714 1.764 -22.058 138 H HIS 17 H HIS 17 -5.602 -2.014 -24.833 139 HA HIS 17 HA HIS 17 -3.295 -1.816 -26.627 140 HB2 HIS 17 2HB HIS 17 -1.874 -3.116 -25.254 141 HB3 HIS 17 3HB HIS 17 -2.572 -1.907 -24.180 142 HD1 HIS 17 HD1 HIS 17 -1.432 -4.709 -23.263 143 HD2 HIS 17 HD2 HIS 17 -5.439 -3.779 -23.849 144 HE1 HIS 17 HE1 HIS 17 -2.716 -6.355 -21.861 145 H ARG 18 H ARG 18 -2.530 -4.436 -26.686 146 HA ARG 18 HA ARG 18 -4.220 -5.617 -28.489 147 HB2 ARG 18 2HB ARG 18 -2.088 -6.656 -26.685 148 HB3 ARG 18 3HB ARG 18 -3.108 -7.828 -27.509 149 HG2 ARG 18 2HG ARG 18 -1.773 -5.628 -29.033 150 HG3 ARG 18 3HG ARG 18 -0.900 -7.103 -28.610 151 HD2 ARG 18 2HD ARG 18 -3.561 -7.151 -30.007 152 HD3 ARG 18 3HD ARG 18 -2.038 -7.037 -30.888 153 HE ARG 18 HE ARG 18 -1.858 -9.198 -29.131 154 HH11 ARG 18 1HH1 ARG 18 -3.651 -8.243 -31.959 155 HH12 ARG 18 2HH1 ARG 18 -3.878 -9.865 -32.522 156 HH21 ARG 18 1HH2 ARG 18 -2.150 -11.338 -29.863 157 HH22 ARG 18 2HH2 ARG 18 -3.025 -11.625 -31.329 158 HA PRO 19 HA PRO 19 -7.617 -6.578 -25.684 159 HB2 PRO 19 2HB PRO 19 -9.387 -7.128 -27.667 160 HB3 PRO 19 3HB PRO 19 -8.996 -5.481 -27.158 161 HG2 PRO 19 2HG PRO 19 -7.957 -7.040 -29.493 162 HG3 PRO 19 3HG PRO 19 -8.468 -5.343 -29.419 163 HD2 PRO 19 2HD PRO 19 -5.864 -6.085 -29.356 164 HD3 PRO 19 3HD PRO 19 -6.470 -4.651 -28.502 165 H ARG 20 H ARG 20 -5.718 -8.493 -27.635 166 HA ARG 20 HA ARG 20 -7.183 -10.875 -27.856 167 HB2 ARG 20 2HB ARG 20 -5.295 -10.960 -29.150 168 HB3 ARG 20 3HB ARG 20 -4.307 -10.132 -27.953 169 HG2 ARG 20 2HG ARG 20 -3.617 -12.456 -28.282 170 HG3 ARG 20 3HG ARG 20 -4.159 -12.152 -26.630 171 HD2 ARG 20 2HD ARG 20 -6.401 -12.948 -28.195 172 HD3 ARG 20 3HD ARG 20 -5.093 -14.099 -28.464 173 HE ARG 20 HE ARG 20 -6.610 -13.733 -26.055 174 HH11 ARG 20 1HH1 ARG 20 -3.578 -14.814 -27.381 175 HH12 ARG 20 2HH1 ARG 20 -3.226 -15.872 -26.055 176 HH21 ARG 20 1HH2 ARG 20 -6.157 -15.121 -24.303 177 HH22 ARG 20 2HH2 ARG 20 -4.694 -16.046 -24.304 178 H HIS 21 H HIS 21 -4.536 -10.228 -25.551 179 HA HIS 21 HA HIS 21 -5.573 -12.293 -23.787 180 HB2 HIS 21 2HB HIS 21 -3.518 -11.974 -22.516 181 HB3 HIS 21 3HB HIS 21 -3.146 -12.154 -24.228 182 HD1 HIS 21 HD1 HIS 21 -1.198 -10.771 -22.248 183 HD2 HIS 21 HD2 HIS 21 -3.944 -8.781 -24.649 184 HE1 HIS 21 HE1 HIS 21 -0.301 -8.435 -22.501 185 H SER 22 H SER 22 -5.891 -8.959 -24.190 186 HA SER 22 HA SER 22 -5.973 -7.889 -21.661 187 HB2 SER 22 2HB SER 22 -6.521 -6.879 -24.058 188 HB3 SER 22 3HB SER 22 -8.181 -7.151 -23.530 189 HG SER 22 HG SER 22 -7.937 -5.332 -22.514 190 H ARG 23 H ARG 23 -8.119 -10.191 -23.084 191 HA ARG 23 HA ARG 23 -10.343 -9.785 -21.364 192 HB2 ARG 23 2HB ARG 23 -9.461 -12.022 -23.161 193 HB3 ARG 23 3HB ARG 23 -10.840 -12.229 -22.090 194 HG2 ARG 23 2HG ARG 23 -11.425 -9.853 -23.282 195 HG3 ARG 23 3HG ARG 23 -10.598 -10.717 -24.580 196 HD2 ARG 23 2HD ARG 23 -12.127 -12.568 -24.385 197 HD3 ARG 23 3HD ARG 23 -12.889 -11.838 -22.972 198 HE ARG 23 HE ARG 23 -13.416 -11.234 -25.714 199 HH11 ARG 23 1HH1 ARG 23 -13.373 -9.907 -22.496 200 HH12 ARG 23 2HH1 ARG 23 -14.555 -8.688 -22.842 201 HH21 ARG 23 1HH2 ARG 23 -14.972 -9.634 -26.183 202 HH22 ARG 23 2HH2 ARG 23 -15.464 -8.534 -24.939 203 H LEU 24 H LEU 24 -7.360 -11.556 -21.092 204 HA LEU 24 HA LEU 24 -8.273 -12.869 -18.639 205 HB2 LEU 24 2HB LEU 24 -5.518 -13.267 -19.635 206 HB3 LEU 24 3HB LEU 24 -6.651 -14.426 -18.943 207 HG LEU 24 HG LEU 24 -6.985 -13.338 -21.725 208 HD11 LEU 24 1HD1 LEU 24 -5.190 -15.503 -20.733 209 HD12 LEU 24 2HD1 LEU 24 -4.922 -14.311 -22.004 210 HD13 LEU 24 3HD1 LEU 24 -5.989 -15.684 -22.295 211 HD21 LEU 24 1HD2 LEU 24 -7.847 -16.019 -20.733 212 HD22 LEU 24 2HD2 LEU 24 -8.524 -15.027 -22.025 213 HD23 LEU 24 3HD2 LEU 24 -8.802 -14.590 -20.338 214 H GLN 25 H GLN 25 -6.604 -10.118 -19.658 215 HA GLN 25 HA GLN 25 -4.971 -9.914 -17.255 216 HB2 GLN 25 2HB GLN 25 -3.647 -8.771 -18.638 217 HB3 GLN 25 3HB GLN 25 -4.874 -8.807 -19.896 218 HG2 GLN 25 2HG GLN 25 -4.346 -6.540 -19.516 219 HG3 GLN 25 3HG GLN 25 -5.929 -6.822 -18.793 220 HE21 GLN 25 1HE2 GLN 25 -5.989 -5.393 -17.181 221 HE22 GLN 25 2HE2 GLN 25 -4.832 -5.286 -15.903 222 H ARG 26 H ARG 26 -7.837 -8.485 -18.700 223 HA ARG 26 HA ARG 26 -8.241 -6.262 -17.149 224 HB2 ARG 26 2HB ARG 26 -10.370 -6.260 -17.952 225 HB3 ARG 26 3HB ARG 26 -9.710 -7.497 -19.014 226 HG2 ARG 26 2HG ARG 26 -11.578 -8.577 -18.324 227 HG3 ARG 26 3HG ARG 26 -10.483 -9.079 -17.035 228 HD2 ARG 26 2HD ARG 26 -11.891 -8.198 -15.561 229 HD3 ARG 26 3HD ARG 26 -11.543 -6.607 -16.238 230 HE ARG 26 HE ARG 26 -13.587 -6.635 -17.273 231 HH11 ARG 26 1HH1 ARG 26 -12.813 -9.844 -16.167 232 HH12 ARG 26 2HH1 ARG 26 -14.384 -10.485 -16.520 233 HH21 ARG 26 1HH2 ARG 26 -15.659 -7.467 -17.742 234 HH22 ARG 26 2HH2 ARG 26 -16.001 -9.133 -17.416 Start of MODEL 12 1 H1 TYR 1 H TYR 1 4.896 -2.332 -2.118 2 HA TYR 1 HA TYR 1 2.650 -1.461 -1.766 3 HB2 TYR 1 2HB TYR 1 4.100 -1.574 0.232 4 HB3 TYR 1 3HB TYR 1 4.662 0.062 -0.095 5 HD1 TYR 1 HD1 TYR 1 1.590 -1.900 0.656 6 HD2 TYR 1 HD2 TYR 1 3.501 1.900 0.765 7 HE1 TYR 1 HE1 TYR 1 -0.283 -1.002 1.973 8 HE2 TYR 1 HE2 TYR 1 1.633 2.808 2.082 9 HH TYR 1 HH TYR 1 -0.445 2.423 2.838 10 H TYR 2 H TYR 2 5.053 0.808 -2.860 11 HA TYR 2 HA TYR 2 3.036 2.918 -3.120 12 HB2 TYR 2 2HB TYR 2 5.417 3.974 -4.037 13 HB3 TYR 2 3HB TYR 2 4.771 4.157 -2.411 14 HD1 TYR 2 HD1 TYR 2 5.925 3.287 -0.564 15 HD2 TYR 2 HD2 TYR 2 7.000 2.025 -4.482 16 HE1 TYR 2 HE1 TYR 2 7.896 2.138 0.354 17 HE2 TYR 2 HE2 TYR 2 8.974 0.871 -3.575 18 HH TYR 2 HH TYR 2 10.221 0.501 -1.767 19 H HIS 3 H HIS 3 5.244 0.929 -5.010 20 HA HIS 3 HA HIS 3 5.037 2.091 -7.498 21 HB2 HIS 3 2HB HIS 3 5.754 0.042 -8.411 22 HB3 HIS 3 3HB HIS 3 6.410 0.048 -6.776 23 HD1 HIS 3 HD1 HIS 3 4.098 -0.988 -5.144 24 HD2 HIS 3 HD2 HIS 3 5.116 -2.548 -8.858 25 HE1 HIS 3 HE1 HIS 3 3.151 -3.317 -5.178 26 H PHE 4 H PHE 4 2.617 0.425 -5.697 27 HA PHE 4 HA PHE 4 0.920 -0.452 -7.733 28 HB2 PHE 4 2HB PHE 4 0.821 -0.731 -5.111 29 HB3 PHE 4 3HB PHE 4 -0.230 0.678 -5.215 30 HD1 PHE 4 HD1 PHE 4 -2.469 0.467 -5.858 31 HD2 PHE 4 HD2 PHE 4 0.206 -2.795 -6.417 32 HE1 PHE 4 HE1 PHE 4 -4.370 -0.990 -6.423 33 HE2 PHE 4 HE2 PHE 4 -1.690 -4.257 -6.984 34 HZ PHE 4 HZ PHE 4 -3.981 -3.355 -6.988 35 H TRP 5 H TRP 5 1.754 2.706 -6.805 36 HA TRP 5 HA TRP 5 -0.630 4.078 -7.461 37 HB2 TRP 5 2HB TRP 5 0.651 6.069 -7.341 38 HB3 TRP 5 3HB TRP 5 1.367 4.975 -6.160 39 HD1 TRP 5 HD1 TRP 5 3.320 3.302 -7.891 40 HE1 TRP 5 HE1 TRP 5 5.361 4.390 -9.021 41 HE3 TRP 5 HE3 TRP 5 1.721 8.158 -7.952 42 HZ2 TRP 5 HZ2 TRP 5 6.184 6.966 -9.830 43 HZ3 TRP 5 HZ3 TRP 5 3.196 9.873 -8.921 44 HH2 TRP 5 HH2 TRP 5 5.381 9.287 -9.840 45 H HIS 6 H HIS 6 2.125 3.003 -9.357 46 HA HIS 6 HA HIS 6 0.832 4.073 -11.777 47 HB2 HIS 6 2HB HIS 6 3.124 4.919 -11.317 48 HB3 HIS 6 3HB HIS 6 3.725 3.267 -11.410 49 HD1 HIS 6 HD1 HIS 6 3.275 2.079 -13.836 50 HD2 HIS 6 HD2 HIS 6 3.125 6.229 -13.691 51 HE1 HIS 6 HE1 HIS 6 3.536 2.845 -16.217 52 H ARG 7 H ARG 7 2.370 1.237 -10.352 53 HA ARG 7 HA ARG 7 2.053 -0.428 -12.640 54 HB2 ARG 7 2HB ARG 7 2.379 -1.256 -9.751 55 HB3 ARG 7 3HB ARG 7 2.674 -2.256 -11.168 56 HG2 ARG 7 2HG ARG 7 4.217 0.166 -11.308 57 HG3 ARG 7 3HG ARG 7 4.513 -0.680 -9.788 58 HD2 ARG 7 2HD ARG 7 5.616 -2.342 -10.803 59 HD3 ARG 7 3HD ARG 7 4.427 -2.454 -12.100 60 HE ARG 7 HE ARG 7 5.847 -0.162 -12.612 61 HH11 ARG 7 1HH1 ARG 7 6.593 -3.540 -12.222 62 HH12 ARG 7 2HH1 ARG 7 7.957 -3.496 -13.290 63 HH21 ARG 7 1HH2 ARG 7 7.640 -0.091 -14.020 64 HH22 ARG 7 2HH2 ARG 7 8.552 -1.534 -14.311 65 H GLY 8 H GLY 8 0.449 -0.660 -9.455 66 HA2 GLY 8 2HA GLY 8 -1.579 -2.398 -10.261 67 HA3 GLY 8 3HA GLY 8 -1.672 -1.317 -8.878 68 H VAL 9 H VAL 9 -1.219 0.965 -10.878 69 HA VAL 9 HA VAL 9 -4.051 1.341 -11.454 70 HB VAL 9 HB VAL 9 -1.767 3.292 -11.777 71 HG11 VAL 9 1HG1 VAL 9 -3.268 4.488 -12.909 72 HG12 VAL 9 2HG1 VAL 9 -4.572 3.374 -12.496 73 HG13 VAL 9 3HG1 VAL 9 -4.138 4.675 -11.387 74 HG21 VAL 9 1HG2 VAL 9 -3.597 2.690 -9.483 75 HG22 VAL 9 2HG2 VAL 9 -1.846 2.902 -9.484 76 HG23 VAL 9 3HG2 VAL 9 -2.903 4.298 -9.689 77 H THR 10 H THR 10 -1.257 0.327 -13.056 78 HA THR 10 HA THR 10 -1.549 1.393 -15.617 79 HB THR 10 HB THR 10 0.345 -0.096 -14.648 80 HG1 THR 10 HG1 THR 10 0.990 -0.508 -16.753 81 HG21 THR 10 1HG2 THR 10 0.182 -2.364 -14.756 82 HG22 THR 10 2HG2 THR 10 -0.931 -2.328 -16.123 83 HG23 THR 10 3HG2 THR 10 -1.524 -2.002 -14.495 84 H LYS 11 H LYS 11 -3.559 -0.766 -13.938 85 HA LYS 11 HA LYS 11 -4.576 -2.453 -15.864 86 HB2 LYS 11 2HB LYS 11 -5.896 -3.013 -14.156 87 HB3 LYS 11 3HB LYS 11 -5.321 -1.607 -13.269 88 HG2 LYS 11 2HG LYS 11 -7.101 -0.254 -14.228 89 HG3 LYS 11 3HG LYS 11 -7.666 -1.643 -15.159 90 HD2 LYS 11 2HD LYS 11 -7.392 -2.117 -12.272 91 HD3 LYS 11 3HD LYS 11 -8.619 -0.928 -12.716 92 HE2 LYS 11 2HE LYS 11 -8.444 -3.619 -14.040 93 HE3 LYS 11 3HE LYS 11 -9.352 -3.367 -12.551 94 HZ1 LYS 11 1HZ LYS 11 -9.844 -1.623 -14.868 95 HZ2 LYS 11 2HZ LYS 11 -10.888 -2.045 -13.606 96 HZ3 LYS 11 3HZ LYS 11 -10.538 -3.166 -14.824 97 H ARG 12 H ARG 12 -5.413 0.926 -15.240 98 HA ARG 12 HA ARG 12 -7.390 0.958 -17.351 99 HB2 ARG 12 2HB ARG 12 -7.762 3.256 -16.739 100 HB3 ARG 12 3HB ARG 12 -7.646 2.299 -15.269 101 HG2 ARG 12 2HG ARG 12 -6.342 4.059 -14.676 102 HG3 ARG 12 3HG ARG 12 -5.113 3.030 -15.414 103 HD2 ARG 12 2HD ARG 12 -4.680 4.572 -16.954 104 HD3 ARG 12 3HD ARG 12 -6.378 4.630 -17.427 105 HE ARG 12 HE ARG 12 -4.987 6.475 -15.705 106 HH11 ARG 12 1HH1 ARG 12 -8.079 5.195 -16.666 107 HH12 ARG 12 2HH1 ARG 12 -8.965 6.587 -16.138 108 HH21 ARG 12 1HH2 ARG 12 -6.143 8.313 -15.007 109 HH22 ARG 12 2HH2 ARG 12 -7.863 8.360 -15.195 110 H SER 13 H SER 13 -4.029 1.470 -17.050 111 HA SER 13 HA SER 13 -3.819 3.192 -19.373 112 HB2 SER 13 2HB SER 13 -2.192 3.672 -17.736 113 HB3 SER 13 3HB SER 13 -1.816 1.968 -17.485 114 HG SER 13 HG SER 13 -0.197 2.907 -18.724 115 H LEU 14 H LEU 14 -3.906 -0.150 -18.698 116 HA LEU 14 HA LEU 14 -2.611 -0.837 -21.235 117 HB2 LEU 14 2HB LEU 14 -2.612 -3.120 -20.440 118 HB3 LEU 14 3HB LEU 14 -1.891 -2.051 -19.238 119 HG LEU 14 HG LEU 14 -4.359 -2.117 -18.257 120 HD11 LEU 14 1HD1 LEU 14 -4.781 -3.773 -20.317 121 HD12 LEU 14 2HD1 LEU 14 -5.634 -3.908 -18.780 122 HD13 LEU 14 3HD1 LEU 14 -4.245 -4.942 -19.110 123 HD21 LEU 14 1HD2 LEU 14 -1.991 -3.863 -17.882 124 HD22 LEU 14 2HD2 LEU 14 -3.488 -4.332 -17.074 125 HD23 LEU 14 3HD2 LEU 14 -2.771 -2.751 -16.757 126 H SER 15 H SER 15 -5.694 -0.826 -19.610 127 HA SER 15 HA SER 15 -7.338 -2.518 -20.785 128 HB2 SER 15 2HB SER 15 -8.574 0.015 -21.278 129 HB3 SER 15 3HB SER 15 -8.881 -1.120 -19.964 130 HG SER 15 HG SER 15 -7.943 1.215 -19.647 131 HA PRO 16 HA PRO 16 -7.569 -0.196 -25.016 132 HB2 PRO 16 2HB PRO 16 -5.776 1.797 -25.442 133 HB3 PRO 16 3HB PRO 16 -7.362 2.072 -24.711 134 HG2 PRO 16 2HG PRO 16 -4.691 1.782 -23.390 135 HG3 PRO 16 3HG PRO 16 -5.991 2.938 -23.044 136 HD2 PRO 16 2HD PRO 16 -5.581 0.717 -21.550 137 HD3 PRO 16 3HD PRO 16 -7.196 1.406 -21.812 138 H HIS 17 H HIS 17 -6.185 -2.436 -24.519 139 HA HIS 17 HA HIS 17 -3.960 -2.261 -26.422 140 HB2 HIS 17 2HB HIS 17 -2.500 -3.567 -25.092 141 HB3 HIS 17 3HB HIS 17 -3.144 -2.337 -24.009 142 HD1 HIS 17 HD1 HIS 17 -2.001 -5.131 -23.087 143 HD2 HIS 17 HD2 HIS 17 -6.018 -4.178 -23.553 144 HE1 HIS 17 HE1 HIS 17 -3.249 -6.744 -21.617 145 H ARG 18 H ARG 18 -3.208 -4.896 -26.463 146 HA ARG 18 HA ARG 18 -4.941 -6.084 -28.217 147 HB2 ARG 18 2HB ARG 18 -2.719 -7.029 -26.522 148 HB3 ARG 18 3HB ARG 18 -3.825 -8.282 -27.069 149 HG2 ARG 18 2HG ARG 18 -3.296 -7.966 -29.293 150 HG3 ARG 18 3HG ARG 18 -2.712 -6.322 -29.026 151 HD2 ARG 18 2HD ARG 18 -1.198 -8.283 -27.517 152 HD3 ARG 18 3HD ARG 18 -1.169 -8.613 -29.249 153 HE ARG 18 HE ARG 18 -0.656 -5.892 -28.864 154 HH11 ARG 18 1HH1 ARG 18 0.823 -8.982 -28.239 155 HH12 ARG 18 2HH1 ARG 18 2.442 -8.371 -28.325 156 HH21 ARG 18 1HH2 ARG 18 1.471 -5.076 -28.979 157 HH22 ARG 18 2HH2 ARG 18 2.809 -6.149 -28.745 158 HA PRO 19 HA PRO 19 -8.307 -6.958 -25.347 159 HB2 PRO 19 2HB PRO 19 -10.115 -7.511 -27.295 160 HB3 PRO 19 3HB PRO 19 -9.694 -5.863 -26.816 161 HG2 PRO 19 2HG PRO 19 -8.712 -7.468 -29.144 162 HG3 PRO 19 3HG PRO 19 -9.199 -5.764 -29.086 163 HD2 PRO 19 2HD PRO 19 -6.605 -6.540 -29.052 164 HD3 PRO 19 3HD PRO 19 -7.177 -5.086 -28.209 165 H ARG 20 H ARG 20 -6.470 -8.926 -27.309 166 HA ARG 20 HA ARG 20 -7.952 -11.288 -27.501 167 HB2 ARG 20 2HB ARG 20 -5.028 -11.481 -26.986 168 HB3 ARG 20 3HB ARG 20 -6.009 -12.280 -28.207 169 HG2 ARG 20 2HG ARG 20 -6.216 -9.946 -29.266 170 HG3 ARG 20 3HG ARG 20 -4.845 -9.526 -28.237 171 HD2 ARG 20 2HD ARG 20 -3.492 -10.395 -29.768 172 HD3 ARG 20 3HD ARG 20 -4.196 -11.977 -29.436 173 HE ARG 20 HE ARG 20 -5.726 -10.389 -31.281 174 HH11 ARG 20 1HH1 ARG 20 -3.096 -12.643 -30.935 175 HH12 ARG 20 2HH1 ARG 20 -3.198 -13.214 -32.567 176 HH21 ARG 20 1HH2 ARG 20 -5.871 -11.132 -33.432 177 HH22 ARG 20 2HH2 ARG 20 -4.776 -12.353 -33.987 178 H HIS 21 H HIS 21 -5.296 -10.730 -25.187 179 HA HIS 21 HA HIS 21 -6.415 -12.731 -23.410 180 HB2 HIS 21 2HB HIS 21 -4.370 -12.430 -22.108 181 HB3 HIS 21 3HB HIS 21 -3.984 -12.660 -23.810 182 HD1 HIS 21 HD1 HIS 21 -2.017 -11.284 -21.850 183 HD2 HIS 21 HD2 HIS 21 -4.697 -9.275 -24.308 184 HE1 HIS 21 HE1 HIS 21 -1.061 -8.976 -22.143 185 H SER 22 H SER 22 -6.597 -9.373 -23.825 186 HA SER 22 HA SER 22 -6.711 -8.298 -21.306 187 HB2 SER 22 2HB SER 22 -7.233 -7.324 -23.757 188 HB3 SER 22 3HB SER 22 -8.884 -7.465 -23.153 189 HG SER 22 HG SER 22 -7.761 -5.424 -22.714 190 H ARG 23 H ARG 23 -8.848 -10.591 -22.720 191 HA ARG 23 HA ARG 23 -11.174 -10.124 -21.215 192 HB2 ARG 23 2HB ARG 23 -10.046 -12.549 -22.583 193 HB3 ARG 23 3HB ARG 23 -11.524 -12.658 -21.636 194 HG2 ARG 23 2HG ARG 23 -12.296 -10.657 -23.107 195 HG3 ARG 23 3HG ARG 23 -11.016 -11.206 -24.191 196 HD2 ARG 23 2HD ARG 23 -12.601 -13.428 -23.266 197 HD3 ARG 23 3HD ARG 23 -13.624 -12.194 -24.000 198 HE ARG 23 HE ARG 23 -11.508 -12.545 -25.728 199 HH11 ARG 23 1HH1 ARG 23 -14.040 -14.522 -24.386 200 HH12 ARG 23 2HH1 ARG 23 -14.126 -15.573 -25.761 201 HH21 ARG 23 1HH2 ARG 23 -11.611 -13.922 -27.543 202 HH22 ARG 23 2HH2 ARG 23 -12.743 -15.232 -27.555 203 H LEU 24 H LEU 24 -8.199 -11.803 -20.468 204 HA LEU 24 HA LEU 24 -9.292 -12.715 -17.909 205 HB2 LEU 24 2HB LEU 24 -7.435 -14.157 -17.739 206 HB3 LEU 24 3HB LEU 24 -7.995 -14.261 -19.407 207 HG LEU 24 HG LEU 24 -6.125 -12.506 -19.861 208 HD11 LEU 24 1HD1 LEU 24 -4.180 -13.231 -18.223 209 HD12 LEU 24 2HD1 LEU 24 -5.530 -13.442 -17.108 210 HD13 LEU 24 3HD1 LEU 24 -5.245 -11.872 -17.860 211 HD21 LEU 24 1HD2 LEU 24 -4.478 -14.647 -19.659 212 HD22 LEU 24 2HD2 LEU 24 -5.638 -14.402 -20.965 213 HD23 LEU 24 3HD2 LEU 24 -6.057 -15.431 -19.595 214 H GLN 25 H GLN 25 -7.546 -10.154 -19.218 215 HA GLN 25 HA GLN 25 -6.011 -9.608 -16.809 216 HB2 GLN 25 2HB GLN 25 -4.656 -8.645 -18.297 217 HB3 GLN 25 3HB GLN 25 -5.853 -8.843 -19.570 218 HG2 GLN 25 2HG GLN 25 -5.333 -6.541 -19.452 219 HG3 GLN 25 3HG GLN 25 -6.940 -6.744 -18.757 220 HE21 GLN 25 1HE2 GLN 25 -7.051 -5.116 -17.345 221 HE22 GLN 25 2HE2 GLN 25 -5.945 -4.853 -16.044 222 H ARG 26 H ARG 26 -8.829 -8.390 -18.527 223 HA ARG 26 HA ARG 26 -9.286 -6.006 -17.233 224 HB2 ARG 26 2HB ARG 26 -11.141 -6.069 -18.471 225 HB3 ARG 26 3HB ARG 26 -10.748 -7.726 -18.909 226 HG2 ARG 26 2HG ARG 26 -12.009 -8.535 -16.976 227 HG3 ARG 26 3HG ARG 26 -12.409 -6.870 -16.548 228 HD2 ARG 26 2HD ARG 26 -13.118 -7.133 -19.236 229 HD3 ARG 26 3HD ARG 26 -13.653 -8.627 -18.468 230 HE ARG 26 HE ARG 26 -14.405 -6.351 -16.940 231 HH11 ARG 26 1HH1 ARG 26 -15.232 -8.186 -19.781 232 HH12 ARG 26 2HH1 ARG 26 -16.903 -7.729 -19.749 233 HH21 ARG 26 1HH2 ARG 26 -16.603 -5.743 -16.887 234 HH22 ARG 26 2HH2 ARG 26 -17.682 -6.339 -18.103 Start of MODEL 13 1 H1 TYR 1 H TYR 1 4.095 -1.164 -2.705 2 HA TYR 1 HA TYR 1 2.001 -0.322 -0.859 3 HB2 TYR 1 2HB TYR 1 4.918 0.441 -1.077 4 HB3 TYR 1 3HB TYR 1 3.815 1.087 0.133 5 HD1 TYR 1 HD1 TYR 1 5.749 -1.824 -0.928 6 HD2 TYR 1 HD2 TYR 1 2.994 -0.329 1.949 7 HE1 TYR 1 HE1 TYR 1 6.247 -3.738 0.534 8 HE2 TYR 1 HE2 TYR 1 3.485 -2.238 3.419 9 HH TYR 1 HH TYR 1 4.870 -3.979 3.776 10 H TYR 2 H TYR 2 4.421 1.558 -2.669 11 HA TYR 2 HA TYR 2 2.369 3.592 -3.162 12 HB2 TYR 2 2HB TYR 2 4.766 4.645 -4.043 13 HB3 TYR 2 3HB TYR 2 4.038 4.924 -2.465 14 HD1 TYR 2 HD1 TYR 2 6.419 2.722 -4.277 15 HD2 TYR 2 HD2 TYR 2 5.114 4.203 -0.508 16 HE1 TYR 2 HE1 TYR 2 8.373 1.688 -3.200 17 HE2 TYR 2 HE2 TYR 2 7.065 3.174 0.579 18 HH TYR 2 HH TYR 2 8.633 1.135 -0.004 19 H HIS 3 H HIS 3 4.709 1.539 -4.809 20 HA HIS 3 HA HIS 3 4.587 2.524 -7.379 21 HB2 HIS 3 2HB HIS 3 5.418 0.453 -8.109 22 HB3 HIS 3 3HB HIS 3 5.966 0.563 -6.439 23 HD1 HIS 3 HD1 HIS 3 3.619 -0.456 -4.879 24 HD2 HIS 3 HD2 HIS 3 4.821 -2.156 -8.475 25 HE1 HIS 3 HE1 HIS 3 2.714 -2.802 -4.850 26 H PHE 4 H PHE 4 2.131 0.918 -5.574 27 HA PHE 4 HA PHE 4 0.552 -0.144 -7.619 28 HB2 PHE 4 2HB PHE 4 0.023 0.800 -4.835 29 HB3 PHE 4 3HB PHE 4 -1.352 0.462 -5.882 30 HD1 PHE 4 HD1 PHE 4 0.400 -0.899 -3.354 31 HD2 PHE 4 HD2 PHE 4 -0.754 -1.860 -7.336 32 HE1 PHE 4 HE1 PHE 4 0.597 -3.294 -2.829 33 HE2 PHE 4 HE2 PHE 4 -0.560 -4.257 -6.817 34 HZ PHE 4 HZ PHE 4 0.116 -4.977 -4.561 35 H TRP 5 H TRP 5 1.264 3.091 -6.879 36 HA TRP 5 HA TRP 5 -1.123 4.347 -7.732 37 HB2 TRP 5 2HB TRP 5 0.100 6.377 -7.694 38 HB3 TRP 5 3HB TRP 5 0.786 5.388 -6.408 39 HD1 TRP 5 HD1 TRP 5 2.861 3.657 -7.929 40 HE1 TRP 5 HE1 TRP 5 4.925 4.723 -9.036 41 HE3 TRP 5 HE3 TRP 5 1.145 8.450 -8.397 42 HZ2 TRP 5 HZ2 TRP 5 5.721 7.260 -9.983 43 HZ3 TRP 5 HZ3 TRP 5 2.621 10.136 -9.414 44 HH2 TRP 5 HH2 TRP 5 4.861 9.552 -10.190 45 H HIS 6 H HIS 6 1.745 3.226 -9.424 46 HA HIS 6 HA HIS 6 0.539 4.091 -11.967 47 HB2 HIS 6 2HB HIS 6 3.184 4.359 -10.958 48 HB3 HIS 6 3HB HIS 6 3.245 3.241 -12.318 49 HD1 HIS 6 HD1 HIS 6 2.109 6.758 -11.499 50 HD2 HIS 6 HD2 HIS 6 3.120 4.420 -14.780 51 HE1 HIS 6 HE1 HIS 6 2.164 8.335 -13.457 52 H ARG 7 H ARG 7 2.076 1.405 -10.279 53 HA ARG 7 HA ARG 7 1.913 -0.421 -12.459 54 HB2 ARG 7 2HB ARG 7 2.121 -1.045 -9.509 55 HB3 ARG 7 3HB ARG 7 2.516 -2.124 -10.841 56 HG2 ARG 7 2HG ARG 7 4.009 0.289 -11.130 57 HG3 ARG 7 3HG ARG 7 4.210 -0.329 -9.489 58 HD2 ARG 7 2HD ARG 7 4.508 -2.617 -10.799 59 HD3 ARG 7 3HD ARG 7 5.008 -1.523 -12.088 60 HE ARG 7 HE ARG 7 6.502 -2.218 -9.776 61 HH11 ARG 7 1HH1 ARG 7 5.831 0.418 -11.949 62 HH12 ARG 7 2HH1 ARG 7 7.354 1.198 -11.681 63 HH21 ARG 7 1HH2 ARG 7 8.511 -1.200 -9.415 64 HH22 ARG 7 2HH2 ARG 7 8.878 0.277 -10.240 65 H GLY 8 H GLY 8 0.168 -0.483 -9.342 66 HA2 GLY 8 2HA GLY 8 -1.774 -2.329 -10.117 67 HA3 GLY 8 3HA GLY 8 -1.961 -1.160 -8.818 68 H VAL 9 H VAL 9 -1.477 0.997 -10.940 69 HA VAL 9 HA VAL 9 -4.286 1.247 -11.673 70 HB VAL 9 HB VAL 9 -2.045 3.244 -12.022 71 HG11 VAL 9 1HG1 VAL 9 -4.480 4.565 -11.822 72 HG12 VAL 9 2HG1 VAL 9 -3.526 4.324 -13.287 73 HG13 VAL 9 3HG1 VAL 9 -4.810 3.187 -12.872 74 HG21 VAL 9 1HG2 VAL 9 -3.953 2.726 -9.772 75 HG22 VAL 9 2HG2 VAL 9 -2.213 3.008 -9.715 76 HG23 VAL 9 3HG2 VAL 9 -3.312 4.344 -10.055 77 H THR 10 H THR 10 -1.386 0.222 -13.071 78 HA THR 10 HA THR 10 -1.483 1.102 -15.685 79 HB THR 10 HB THR 10 0.257 -0.424 -14.553 80 HG1 THR 10 HG1 THR 10 0.998 -0.403 -16.527 81 HG21 THR 10 1HG2 THR 10 -1.758 -2.196 -14.351 82 HG22 THR 10 2HG2 THR 10 -0.060 -2.667 -14.433 83 HG23 THR 10 3HG2 THR 10 -1.059 -2.711 -15.885 84 H LYS 11 H LYS 11 -3.671 -0.965 -14.050 85 HA LYS 11 HA LYS 11 -4.678 -2.590 -16.039 86 HB2 LYS 11 2HB LYS 11 -6.059 -3.143 -14.377 87 HB3 LYS 11 3HB LYS 11 -5.473 -1.768 -13.450 88 HG2 LYS 11 2HG LYS 11 -7.186 -0.351 -14.439 89 HG3 LYS 11 3HG LYS 11 -7.762 -1.710 -15.407 90 HD2 LYS 11 2HD LYS 11 -7.584 -2.231 -12.520 91 HD3 LYS 11 3HD LYS 11 -8.766 -1.004 -12.982 92 HE2 LYS 11 2HE LYS 11 -9.807 -2.562 -14.529 93 HE3 LYS 11 3HE LYS 11 -8.593 -3.782 -14.146 94 HZ1 LYS 11 1HZ LYS 11 -10.010 -4.469 -12.597 95 HZ2 LYS 11 2HZ LYS 11 -10.978 -3.088 -12.730 96 HZ3 LYS 11 3HZ LYS 11 -9.620 -3.075 -11.721 97 H ARG 12 H ARG 12 -5.414 0.803 -15.378 98 HA ARG 12 HA ARG 12 -7.346 0.943 -17.524 99 HB2 ARG 12 2HB ARG 12 -7.673 3.217 -16.875 100 HB3 ARG 12 3HB ARG 12 -7.521 2.274 -15.399 101 HG2 ARG 12 2HG ARG 12 -6.185 4.038 -14.876 102 HG3 ARG 12 3HG ARG 12 -4.991 2.970 -15.618 103 HD2 ARG 12 2HD ARG 12 -4.620 4.397 -17.293 104 HD3 ARG 12 3HD ARG 12 -6.345 4.628 -17.575 105 HE ARG 12 HE ARG 12 -5.756 6.053 -15.292 106 HH11 ARG 12 1HH1 ARG 12 -4.728 6.057 -18.618 107 HH12 ARG 12 2HH1 ARG 12 -4.381 7.754 -18.645 108 HH21 ARG 12 1HH2 ARG 12 -5.302 8.288 -15.315 109 HH22 ARG 12 2HH2 ARG 12 -4.707 9.022 -16.765 110 H SER 13 H SER 13 -3.974 1.255 -17.191 111 HA SER 13 HA SER 13 -3.666 2.982 -19.512 112 HB2 SER 13 2HB SER 13 -2.003 2.170 -17.277 113 HB3 SER 13 3HB SER 13 -1.148 1.988 -18.809 114 HG SER 13 HG SER 13 -1.006 4.109 -17.783 115 H LEU 14 H LEU 14 -3.849 -0.344 -18.789 116 HA LEU 14 HA LEU 14 -2.500 -1.105 -21.276 117 HB2 LEU 14 2HB LEU 14 -2.583 -3.372 -20.450 118 HB3 LEU 14 3HB LEU 14 -1.879 -2.306 -19.236 119 HG LEU 14 HG LEU 14 -4.366 -2.295 -18.326 120 HD11 LEU 14 1HD1 LEU 14 -4.771 -3.950 -20.408 121 HD12 LEU 14 2HD1 LEU 14 -5.708 -4.005 -18.915 122 HD13 LEU 14 3HD1 LEU 14 -4.364 -5.122 -19.154 123 HD21 LEU 14 1HD2 LEU 14 -2.833 -2.992 -16.793 124 HD22 LEU 14 2HD2 LEU 14 -2.090 -4.152 -17.895 125 HD23 LEU 14 3HD2 LEU 14 -3.626 -4.534 -17.117 126 H SER 15 H SER 15 -5.630 -1.017 -19.735 127 HA SER 15 HA SER 15 -7.271 -2.679 -20.962 128 HB2 SER 15 2HB SER 15 -8.385 -0.062 -21.460 129 HB3 SER 15 3HB SER 15 -8.855 -1.259 -20.253 130 HG SER 15 HG SER 15 -7.253 -0.432 -18.886 131 HA PRO 16 HA PRO 16 -7.340 -0.329 -25.184 132 HB2 PRO 16 2HB PRO 16 -5.486 1.619 -25.553 133 HB3 PRO 16 3HB PRO 16 -7.082 1.931 -24.862 134 HG2 PRO 16 2HG PRO 16 -4.456 1.567 -23.473 135 HG3 PRO 16 3HG PRO 16 -5.734 2.754 -23.155 136 HD2 PRO 16 2HD PRO 16 -5.420 0.516 -21.663 137 HD3 PRO 16 3HD PRO 16 -7.009 1.248 -21.963 138 H HIS 17 H HIS 17 -6.022 -2.606 -24.655 139 HA HIS 17 HA HIS 17 -3.749 -2.481 -26.505 140 HB2 HIS 17 2HB HIS 17 -2.352 -3.823 -25.142 141 HB3 HIS 17 3HB HIS 17 -2.993 -2.578 -24.074 142 HD1 HIS 17 HD1 HIS 17 -1.938 -5.400 -23.130 143 HD2 HIS 17 HD2 HIS 17 -5.919 -4.350 -23.687 144 HE1 HIS 17 HE1 HIS 17 -3.259 -6.985 -21.691 145 H ARG 18 H ARG 18 -3.059 -5.134 -26.530 146 HA ARG 18 HA ARG 18 -4.773 -6.280 -28.328 147 HB2 ARG 18 2HB ARG 18 -2.613 -7.269 -26.586 148 HB3 ARG 18 3HB ARG 18 -3.742 -8.502 -27.134 149 HG2 ARG 18 2HG ARG 18 -3.196 -8.190 -29.368 150 HG3 ARG 18 3HG ARG 18 -2.509 -6.591 -29.076 151 HD2 ARG 18 2HD ARG 18 -1.139 -8.623 -27.546 152 HD3 ARG 18 3HD ARG 18 -1.133 -9.006 -29.267 153 HE ARG 18 HE ARG 18 -0.429 -6.331 -29.020 154 HH11 ARG 18 1HH1 ARG 18 0.823 -9.442 -28.085 155 HH12 ARG 18 2HH1 ARG 18 2.479 -8.935 -28.134 156 HH21 ARG 18 1HH2 ARG 18 1.747 -5.652 -29.089 157 HH22 ARG 18 2HH2 ARG 18 3.004 -6.779 -28.704 158 HA PRO 19 HA PRO 19 -8.237 -7.068 -25.550 159 HB2 PRO 19 2HB PRO 19 -10.005 -7.575 -27.547 160 HB3 PRO 19 3HB PRO 19 -9.555 -5.938 -27.055 161 HG2 PRO 19 2HG PRO 19 -8.552 -7.568 -29.357 162 HG3 PRO 19 3HG PRO 19 -8.997 -5.852 -29.311 163 HD2 PRO 19 2HD PRO 19 -6.425 -6.693 -29.208 164 HD3 PRO 19 3HD PRO 19 -6.984 -5.225 -28.380 165 H ARG 20 H ARG 20 -6.397 -9.081 -27.460 166 HA ARG 20 HA ARG 20 -7.929 -11.405 -27.700 167 HB2 ARG 20 2HB ARG 20 -5.029 -11.670 -27.088 168 HB3 ARG 20 3HB ARG 20 -5.989 -12.448 -28.339 169 HG2 ARG 20 2HG ARG 20 -6.104 -10.106 -29.403 170 HG3 ARG 20 3HG ARG 20 -4.751 -9.726 -28.335 171 HD2 ARG 20 2HD ARG 20 -3.315 -11.135 -29.427 172 HD3 ARG 20 3HD ARG 20 -4.606 -12.209 -29.963 173 HE ARG 20 HE ARG 20 -3.588 -9.901 -31.339 174 HH11 ARG 20 1HH1 ARG 20 -6.325 -12.014 -30.931 175 HH12 ARG 20 2HH1 ARG 20 -6.988 -11.672 -32.495 176 HH21 ARG 20 1HH2 ARG 20 -4.450 -9.443 -33.400 177 HH22 ARG 20 2HH2 ARG 20 -5.920 -10.210 -33.899 178 H HIS 21 H HIS 21 -5.335 -10.921 -25.301 179 HA HIS 21 HA HIS 21 -6.565 -12.890 -23.563 180 HB2 HIS 21 2HB HIS 21 -4.557 -12.640 -22.192 181 HB3 HIS 21 3HB HIS 21 -4.124 -12.889 -23.880 182 HD1 HIS 21 HD1 HIS 21 -2.174 -11.564 -21.875 183 HD2 HIS 21 HD2 HIS 21 -4.732 -9.482 -24.402 184 HE1 HIS 21 HE1 HIS 21 -1.146 -9.285 -22.144 185 H SER 22 H SER 22 -6.635 -9.525 -23.977 186 HA SER 22 HA SER 22 -6.805 -8.450 -21.462 187 HB2 SER 22 2HB SER 22 -7.226 -7.467 -23.934 188 HB3 SER 22 3HB SER 22 -8.894 -7.549 -23.369 189 HG SER 22 HG SER 22 -8.087 -5.571 -22.771 190 H ARG 23 H ARG 23 -8.960 -10.679 -22.952 191 HA ARG 23 HA ARG 23 -11.323 -10.151 -21.536 192 HB2 ARG 23 2HB ARG 23 -10.213 -12.423 -23.068 193 HB3 ARG 23 3HB ARG 23 -11.465 -12.829 -21.902 194 HG2 ARG 23 2HG ARG 23 -12.631 -10.731 -23.100 195 HG3 ARG 23 3HG ARG 23 -11.641 -11.331 -24.432 196 HD2 ARG 23 2HD ARG 23 -12.748 -13.354 -24.518 197 HD3 ARG 23 3HD ARG 23 -13.282 -13.249 -22.841 198 HE ARG 23 HE ARG 23 -15.139 -12.100 -23.537 199 HH11 ARG 23 1HH1 ARG 23 -12.803 -12.185 -26.116 200 HH12 ARG 23 2HH1 ARG 23 -13.886 -11.523 -27.295 201 HH21 ARG 23 1HH2 ARG 23 -16.576 -11.229 -25.080 202 HH22 ARG 23 2HH2 ARG 23 -16.032 -10.979 -26.704 203 H LEU 24 H LEU 24 -8.420 -11.896 -20.662 204 HA LEU 24 HA LEU 24 -9.633 -12.765 -18.143 205 HB2 LEU 24 2HB LEU 24 -7.814 -14.240 -17.888 206 HB3 LEU 24 3HB LEU 24 -8.300 -14.341 -19.579 207 HG LEU 24 HG LEU 24 -6.381 -12.624 -19.958 208 HD11 LEU 24 1HD1 LEU 24 -5.573 -11.992 -17.928 209 HD12 LEU 24 2HD1 LEU 24 -4.526 -13.379 -18.225 210 HD13 LEU 24 3HD1 LEU 24 -5.931 -13.545 -17.174 211 HD21 LEU 24 1HD2 LEU 24 -4.777 -14.492 -20.189 212 HD22 LEU 24 2HD2 LEU 24 -6.363 -14.857 -20.870 213 HD23 LEU 24 3HD2 LEU 24 -5.897 -15.529 -19.306 214 H GLN 25 H GLN 25 -7.791 -10.242 -19.393 215 HA GLN 25 HA GLN 25 -6.343 -9.708 -16.929 216 HB2 GLN 25 2HB GLN 25 -4.917 -8.771 -18.366 217 HB3 GLN 25 3HB GLN 25 -6.066 -8.960 -19.684 218 HG2 GLN 25 2HG GLN 25 -5.517 -6.665 -19.558 219 HG3 GLN 25 3HG GLN 25 -7.154 -6.842 -18.928 220 HE21 GLN 25 1HE2 GLN 25 -7.299 -5.202 -17.532 221 HE22 GLN 25 2HE2 GLN 25 -6.244 -4.947 -16.188 222 H ARG 26 H ARG 26 -9.076 -8.457 -18.756 223 HA ARG 26 HA ARG 26 -9.542 -6.060 -17.485 224 HB2 ARG 26 2HB ARG 26 -11.335 -6.094 -18.811 225 HB3 ARG 26 3HB ARG 26 -10.968 -7.766 -19.214 226 HG2 ARG 26 2HG ARG 26 -12.331 -8.519 -17.329 227 HG3 ARG 26 3HG ARG 26 -12.703 -6.840 -16.934 228 HD2 ARG 26 2HD ARG 26 -14.473 -7.049 -18.272 229 HD3 ARG 26 3HD ARG 26 -13.333 -7.037 -19.617 230 HE ARG 26 HE ARG 26 -13.427 -9.646 -18.784 231 HH11 ARG 26 1HH1 ARG 26 -15.742 -7.301 -19.907 232 HH12 ARG 26 2HH1 ARG 26 -16.793 -8.483 -20.613 233 HH21 ARG 26 1HH2 ARG 26 -14.803 -11.213 -19.709 234 HH22 ARG 26 2HH2 ARG 26 -16.259 -10.708 -20.499 Start of MODEL 14 1 H1 TYR 1 H TYR 1 3.123 0.007 0.211 2 HA TYR 1 HA TYR 1 3.884 -1.241 -2.341 3 HB2 TYR 1 2HB TYR 1 1.148 -1.186 -1.067 4 HB3 TYR 1 3HB TYR 1 1.402 -1.530 -2.774 5 HD1 TYR 1 HD1 TYR 1 0.996 -2.976 0.379 6 HD2 TYR 1 HD2 TYR 1 3.218 -3.433 -3.221 7 HE1 TYR 1 HE1 TYR 1 1.376 -5.345 0.921 8 HE2 TYR 1 HE2 TYR 1 3.603 -5.803 -2.690 9 HH TYR 1 HH TYR 1 1.924 -7.542 -0.717 10 H TYR 2 H TYR 2 4.771 0.793 -2.930 11 HA TYR 2 HA TYR 2 2.865 2.998 -3.239 12 HB2 TYR 2 2HB TYR 2 5.316 3.934 -4.103 13 HB3 TYR 2 3HB TYR 2 4.639 4.156 -2.493 14 HD1 TYR 2 HD1 TYR 2 5.698 3.231 -0.614 15 HD2 TYR 2 HD2 TYR 2 6.820 1.918 -4.503 16 HE1 TYR 2 HE1 TYR 2 7.589 1.992 0.356 17 HE2 TYR 2 HE2 TYR 2 8.712 0.674 -3.543 18 HH TYR 2 HH TYR 2 8.992 -0.172 -0.477 19 H HIS 3 H HIS 3 5.019 0.900 -5.072 20 HA HIS 3 HA HIS 3 4.922 2.063 -7.568 21 HB2 HIS 3 2HB HIS 3 5.576 -0.013 -8.456 22 HB3 HIS 3 3HB HIS 3 6.180 -0.043 -6.802 23 HD1 HIS 3 HD1 HIS 3 4.905 -2.331 -8.987 24 HD2 HIS 3 HD2 HIS 3 3.692 -1.204 -5.177 25 HE1 HIS 3 HE1 HIS 3 3.561 -4.267 -8.109 26 H PHE 4 H PHE 4 2.389 0.516 -5.817 27 HA PHE 4 HA PHE 4 0.701 -0.288 -7.892 28 HB2 PHE 4 2HB PHE 4 0.533 -0.551 -5.268 29 HB3 PHE 4 3HB PHE 4 -0.460 0.896 -5.405 30 HD1 PHE 4 HD1 PHE 4 -2.698 0.749 -6.033 31 HD2 PHE 4 HD2 PHE 4 -0.119 -2.580 -6.649 32 HE1 PHE 4 HE1 PHE 4 -4.639 -0.638 -6.638 33 HE2 PHE 4 HE2 PHE 4 -2.055 -3.972 -7.256 34 HZ PHE 4 HZ PHE 4 -4.318 -3.001 -7.252 35 H TRP 5 H TRP 5 1.658 2.829 -6.952 36 HA TRP 5 HA TRP 5 -0.648 4.306 -7.661 37 HB2 TRP 5 2HB TRP 5 0.719 6.238 -7.514 38 HB3 TRP 5 3HB TRP 5 1.357 5.116 -6.315 39 HD1 TRP 5 HD1 TRP 5 3.271 3.352 -8.002 40 HE1 TRP 5 HE1 TRP 5 5.385 4.344 -9.083 41 HE3 TRP 5 HE3 TRP 5 1.899 8.276 -8.097 42 HZ2 TRP 5 HZ2 TRP 5 6.345 6.879 -9.871 43 HZ3 TRP 5 HZ3 TRP 5 3.473 9.921 -9.030 44 HH2 TRP 5 HH2 TRP 5 5.650 9.235 -9.898 45 H HIS 6 H HIS 6 2.098 3.103 -9.493 46 HA HIS 6 HA HIS 6 0.911 4.227 -11.942 47 HB2 HIS 6 2HB HIS 6 3.708 3.795 -11.063 48 HB3 HIS 6 3HB HIS 6 3.366 3.465 -12.759 49 HD1 HIS 6 HD1 HIS 6 5.063 5.585 -13.017 50 HD2 HIS 6 HD2 HIS 6 1.253 6.380 -11.561 51 HE1 HIS 6 HE1 HIS 6 4.729 8.059 -13.322 52 H ARG 7 H ARG 7 2.284 1.327 -10.480 53 HA ARG 7 HA ARG 7 1.941 -0.326 -12.774 54 HB2 ARG 7 2HB ARG 7 2.170 -1.166 -9.880 55 HB3 ARG 7 3HB ARG 7 2.453 -2.177 -11.291 56 HG2 ARG 7 2HG ARG 7 4.114 0.130 -11.471 57 HG3 ARG 7 3HG ARG 7 4.303 -0.594 -9.872 58 HD2 ARG 7 2HD ARG 7 4.670 -2.791 -10.979 59 HD3 ARG 7 3HD ARG 7 4.627 -1.966 -12.537 60 HE ARG 7 HE ARG 7 6.810 -2.052 -10.701 61 HH11 ARG 7 1HH1 ARG 7 5.260 -0.101 -13.133 62 HH12 ARG 7 2HH1 ARG 7 6.704 0.760 -13.549 63 HH21 ARG 7 1HH2 ARG 7 8.719 -0.926 -11.241 64 HH22 ARG 7 2HH2 ARG 7 8.671 0.289 -12.473 65 H GLY 8 H GLY 8 0.265 -0.479 -9.622 66 HA2 GLY 8 2HA GLY 8 -1.822 -2.127 -10.466 67 HA3 GLY 8 3HA GLY 8 -1.896 -1.039 -9.088 68 H VAL 9 H VAL 9 -1.300 1.214 -11.084 69 HA VAL 9 HA VAL 9 -4.100 1.714 -11.720 70 HB VAL 9 HB VAL 9 -1.727 3.563 -11.998 71 HG11 VAL 9 1HG1 VAL 9 -4.050 5.042 -11.654 72 HG12 VAL 9 2HG1 VAL 9 -3.149 4.826 -13.156 73 HG13 VAL 9 3HG1 VAL 9 -4.506 3.763 -12.779 74 HG21 VAL 9 1HG2 VAL 9 -1.865 3.186 -9.708 75 HG22 VAL 9 2HG2 VAL 9 -2.865 4.622 -9.934 76 HG23 VAL 9 3HG2 VAL 9 -3.623 3.041 -9.738 77 H THR 10 H THR 10 -1.315 0.580 -13.260 78 HA THR 10 HA THR 10 -1.531 1.653 -15.832 79 HB THR 10 HB THR 10 0.313 0.127 -14.819 80 HG1 THR 10 HG1 THR 10 0.959 -0.370 -16.935 81 HG21 THR 10 1HG2 THR 10 0.095 -2.133 -14.907 82 HG22 THR 10 2HG2 THR 10 -0.956 -2.084 -16.322 83 HG23 THR 10 3HG2 THR 10 -1.613 -1.738 -14.723 84 H LYS 11 H LYS 11 -3.635 -0.420 -14.177 85 HA LYS 11 HA LYS 11 -4.648 -2.118 -16.096 86 HB2 LYS 11 2HB LYS 11 -6.026 -2.605 -14.411 87 HB3 LYS 11 3HB LYS 11 -5.437 -1.196 -13.540 88 HG2 LYS 11 2HG LYS 11 -7.153 0.182 -14.574 89 HG3 LYS 11 3HG LYS 11 -7.731 -1.210 -15.492 90 HD2 LYS 11 2HD LYS 11 -7.549 -1.634 -12.591 91 HD3 LYS 11 3HD LYS 11 -8.727 -0.418 -13.089 92 HE2 LYS 11 2HE LYS 11 -9.644 -2.097 -14.703 93 HE3 LYS 11 3HE LYS 11 -8.574 -3.294 -13.977 94 HZ1 LYS 11 1HZ LYS 11 -10.669 -3.517 -12.942 95 HZ2 LYS 11 2HZ LYS 11 -10.815 -1.852 -12.681 96 HZ3 LYS 11 3HZ LYS 11 -9.673 -2.747 -11.812 97 H ARG 12 H ARG 12 -5.408 1.294 -15.561 98 HA ARG 12 HA ARG 12 -7.328 1.338 -17.723 99 HB2 ARG 12 2HB ARG 12 -7.273 3.852 -17.222 100 HB3 ARG 12 3HB ARG 12 -7.893 2.788 -15.967 101 HG2 ARG 12 2HG ARG 12 -6.270 3.336 -14.535 102 HG3 ARG 12 3HG ARG 12 -5.021 3.279 -15.781 103 HD2 ARG 12 2HD ARG 12 -5.350 5.533 -14.784 104 HD3 ARG 12 3HD ARG 12 -5.581 5.483 -16.531 105 HE ARG 12 HE ARG 12 -8.031 5.147 -15.102 106 HH11 ARG 12 1HH1 ARG 12 -5.735 7.506 -16.234 107 HH12 ARG 12 2HH1 ARG 12 -6.892 8.794 -16.297 108 HH21 ARG 12 1HH2 ARG 12 -9.564 6.834 -15.180 109 HH22 ARG 12 2HH2 ARG 12 -9.069 8.411 -15.696 110 H SER 13 H SER 13 -3.960 1.760 -17.347 111 HA SER 13 HA SER 13 -3.644 3.421 -19.703 112 HB2 SER 13 2HB SER 13 -2.008 2.665 -17.448 113 HB3 SER 13 3HB SER 13 -1.139 2.376 -18.955 114 HG SER 13 HG SER 13 -2.309 4.801 -18.067 115 H LEU 14 H LEU 14 -3.839 0.099 -18.951 116 HA LEU 14 HA LEU 14 -2.502 -0.683 -21.439 117 HB2 LEU 14 2HB LEU 14 -2.589 -2.947 -20.590 118 HB3 LEU 14 3HB LEU 14 -1.858 -1.869 -19.403 119 HG LEU 14 HG LEU 14 -4.345 -1.836 -18.467 120 HD11 LEU 14 1HD1 LEU 14 -4.304 -4.684 -19.242 121 HD12 LEU 14 2HD1 LEU 14 -4.776 -3.534 -20.493 122 HD13 LEU 14 3HD1 LEU 14 -5.666 -3.596 -18.972 123 HD21 LEU 14 1HD2 LEU 14 -3.555 -4.055 -17.223 124 HD22 LEU 14 2HD2 LEU 14 -2.821 -2.481 -16.913 125 HD23 LEU 14 3HD2 LEU 14 -2.031 -3.625 -17.999 126 H SER 15 H SER 15 -5.621 -0.550 -19.891 127 HA SER 15 HA SER 15 -7.284 -2.225 -21.062 128 HB2 SER 15 2HB SER 15 -8.432 0.328 -21.656 129 HB3 SER 15 3HB SER 15 -8.808 -0.762 -20.321 130 HG SER 15 HG SER 15 -7.677 1.578 -20.151 131 HA PRO 16 HA PRO 16 -7.346 -0.020 -25.360 132 HB2 PRO 16 2HB PRO 16 -5.491 1.913 -25.796 133 HB3 PRO 16 3HB PRO 16 -7.086 2.250 -25.113 134 HG2 PRO 16 2HG PRO 16 -4.458 1.929 -23.717 135 HG3 PRO 16 3HG PRO 16 -5.735 3.127 -23.436 136 HD2 PRO 16 2HD PRO 16 -5.421 0.939 -21.872 137 HD3 PRO 16 3HD PRO 16 -7.010 1.663 -22.194 138 H HIS 17 H HIS 17 -6.034 -2.280 -24.766 139 HA HIS 17 HA HIS 17 -3.761 -2.217 -26.617 140 HB2 HIS 17 2HB HIS 17 -2.367 -3.519 -25.214 141 HB3 HIS 17 3HB HIS 17 -3.006 -2.243 -24.182 142 HD1 HIS 17 HD1 HIS 17 -1.956 -5.040 -23.158 143 HD2 HIS 17 HD2 HIS 17 -5.935 -3.996 -23.743 144 HE1 HIS 17 HE1 HIS 17 -3.280 -6.579 -21.674 145 H ARG 18 H ARG 18 -3.076 -4.870 -26.565 146 HA ARG 18 HA ARG 18 -4.797 -6.065 -28.325 147 HB2 ARG 18 2HB ARG 18 -2.634 -7.008 -26.559 148 HB3 ARG 18 3HB ARG 18 -3.763 -8.254 -27.075 149 HG2 ARG 18 2HG ARG 18 -2.951 -8.287 -29.150 150 HG3 ARG 18 3HG ARG 18 -2.891 -6.526 -29.251 151 HD2 ARG 18 2HD ARG 18 -0.663 -7.582 -29.427 152 HD3 ARG 18 3HD ARG 18 -0.800 -6.482 -28.055 153 HE ARG 18 HE ARG 18 -1.368 -9.204 -27.367 154 HH11 ARG 18 1HH1 ARG 18 1.169 -6.871 -27.858 155 HH12 ARG 18 2HH1 ARG 18 2.296 -7.686 -26.825 156 HH21 ARG 18 1HH2 ARG 18 0.107 -10.286 -26.005 157 HH22 ARG 18 2HH2 ARG 18 1.692 -9.629 -25.772 158 HA PRO 19 HA PRO 19 -8.251 -6.770 -25.513 159 HB2 PRO 19 2HB PRO 19 -10.028 -7.331 -27.488 160 HB3 PRO 19 3HB PRO 19 -9.574 -5.681 -27.045 161 HG2 PRO 19 2HG PRO 19 -8.581 -7.377 -29.303 162 HG3 PRO 19 3HG PRO 19 -9.024 -5.660 -29.304 163 HD2 PRO 19 2HD PRO 19 -6.453 -6.501 -29.186 164 HD3 PRO 19 3HD PRO 19 -7.007 -5.009 -28.399 165 H ARG 20 H ARG 20 -6.419 -8.838 -27.370 166 HA ARG 20 HA ARG 20 -7.956 -11.167 -27.538 167 HB2 ARG 20 2HB ARG 20 -5.053 -11.418 -26.933 168 HB3 ARG 20 3HB ARG 20 -6.020 -12.229 -28.158 169 HG2 ARG 20 2HG ARG 20 -6.138 -9.919 -29.287 170 HG3 ARG 20 3HG ARG 20 -4.781 -9.508 -28.236 171 HD2 ARG 20 2HD ARG 20 -3.919 -10.257 -30.346 172 HD3 ARG 20 3HD ARG 20 -3.565 -11.480 -29.127 173 HE ARG 20 HE ARG 20 -4.917 -12.948 -30.253 174 HH11 ARG 20 1HH1 ARG 20 -5.502 -9.720 -31.419 175 HH12 ARG 20 2HH1 ARG 20 -6.505 -10.237 -32.734 176 HH21 ARG 20 1HH2 ARG 20 -6.235 -13.640 -31.981 177 HH22 ARG 20 2HH2 ARG 20 -6.922 -12.467 -33.052 178 H HIS 21 H HIS 21 -5.349 -10.615 -25.166 179 HA HIS 21 HA HIS 21 -6.572 -12.533 -23.367 180 HB2 HIS 21 2HB HIS 21 -4.556 -12.249 -22.015 181 HB3 HIS 21 3HB HIS 21 -4.131 -12.540 -23.699 182 HD1 HIS 21 HD1 HIS 21 -2.178 -11.161 -21.729 183 HD2 HIS 21 HD2 HIS 21 -4.737 -9.152 -24.312 184 HE1 HIS 21 HE1 HIS 21 -1.150 -8.890 -22.061 185 H SER 22 H SER 22 -6.645 -9.183 -23.877 186 HA SER 22 HA SER 22 -6.798 -8.033 -21.396 187 HB2 SER 22 2HB SER 22 -7.234 -7.121 -23.888 188 HB3 SER 22 3HB SER 22 -8.902 -7.197 -23.320 189 HG SER 22 HG SER 22 -7.813 -5.173 -22.898 190 H ARG 23 H ARG 23 -8.964 -10.306 -22.803 191 HA ARG 23 HA ARG 23 -11.315 -9.739 -21.381 192 HB2 ARG 23 2HB ARG 23 -11.809 -12.204 -21.766 193 HB3 ARG 23 3HB ARG 23 -11.493 -11.237 -23.200 194 HG2 ARG 23 2HG ARG 23 -9.864 -12.606 -23.794 195 HG3 ARG 23 3HG ARG 23 -9.028 -12.312 -22.268 196 HD2 ARG 23 2HD ARG 23 -10.701 -14.008 -21.282 197 HD3 ARG 23 3HD ARG 23 -10.995 -14.466 -22.959 198 HE ARG 23 HE ARG 23 -8.214 -14.445 -22.330 199 HH11 ARG 23 1HH1 ARG 23 -11.140 -16.308 -22.031 200 HH12 ARG 23 2HH1 ARG 23 -10.316 -17.829 -21.931 201 HH21 ARG 23 1HH2 ARG 23 -7.118 -16.441 -22.199 202 HH22 ARG 23 2HH2 ARG 23 -8.028 -17.904 -22.025 203 H LEU 24 H LEU 24 -8.415 -11.495 -20.497 204 HA LEU 24 HA LEU 24 -9.602 -12.273 -17.937 205 HB2 LEU 24 2HB LEU 24 -7.786 -13.753 -17.661 206 HB3 LEU 24 3HB LEU 24 -8.309 -13.907 -19.337 207 HG LEU 24 HG LEU 24 -6.383 -12.224 -19.817 208 HD11 LEU 24 1HD1 LEU 24 -4.498 -12.929 -18.097 209 HD12 LEU 24 2HD1 LEU 24 -5.882 -13.048 -17.011 210 HD13 LEU 24 3HD1 LEU 24 -5.531 -11.525 -17.826 211 HD21 LEU 24 1HD2 LEU 24 -4.756 -14.245 -19.725 212 HD22 LEU 24 2HD2 LEU 24 -6.169 -14.314 -20.779 213 HD23 LEU 24 3HD2 LEU 24 -6.186 -15.148 -19.224 214 H GLN 25 H GLN 25 -7.754 -9.804 -19.281 215 HA GLN 25 HA GLN 25 -6.266 -9.216 -16.853 216 HB2 GLN 25 2HB GLN 25 -4.854 -8.333 -18.338 217 HB3 GLN 25 3HB GLN 25 -6.026 -8.543 -19.633 218 HG2 GLN 25 2HG GLN 25 -5.451 -6.251 -19.572 219 HG3 GLN 25 3HG GLN 25 -7.079 -6.394 -18.912 220 HE21 GLN 25 1HE2 GLN 25 -7.190 -4.727 -17.548 221 HE22 GLN 25 2HE2 GLN 25 -6.108 -4.448 -16.231 222 H ARG 26 H ARG 26 -9.016 -7.992 -18.673 223 HA ARG 26 HA ARG 26 -9.442 -5.557 -17.462 224 HB2 ARG 26 2HB ARG 26 -11.256 -5.612 -18.759 225 HB3 ARG 26 3HB ARG 26 -10.909 -7.297 -19.121 226 HG2 ARG 26 2HG ARG 26 -12.247 -7.987 -17.194 227 HG3 ARG 26 3HG ARG 26 -12.603 -6.294 -16.843 228 HD2 ARG 26 2HD ARG 26 -13.514 -6.190 -19.235 229 HD3 ARG 26 3HD ARG 26 -13.482 -7.952 -19.185 230 HE ARG 26 HE ARG 26 -14.826 -7.059 -16.913 231 HH11 ARG 26 1HH1 ARG 26 -15.225 -7.059 -20.371 232 HH12 ARG 26 2HH1 ARG 26 -16.956 -7.064 -20.302 233 HH21 ARG 26 1HH2 ARG 26 -17.105 -7.064 -16.809 234 HH22 ARG 26 2HH2 ARG 26 -18.024 -7.066 -18.275 Start of MODEL 15 1 H1 TYR 1 H TYR 1 4.125 -1.077 -1.900 2 HA TYR 1 HA TYR 1 1.245 -0.907 -1.553 3 HB2 TYR 1 2HB TYR 1 3.616 0.096 -0.009 4 HB3 TYR 1 3HB TYR 1 2.012 0.747 0.306 5 HD1 TYR 1 HD1 TYR 1 4.074 -2.314 0.391 6 HD2 TYR 1 HD2 TYR 1 0.384 -0.514 1.508 7 HE1 TYR 1 HE1 TYR 1 3.598 -4.221 1.869 8 HE2 TYR 1 HE2 TYR 1 -0.101 -2.415 2.991 9 HH TYR 1 HH TYR 1 0.598 -4.876 3.116 10 H TYR 2 H TYR 2 3.930 1.092 -2.631 11 HA TYR 2 HA TYR 2 2.090 3.307 -3.179 12 HB2 TYR 2 2HB TYR 2 4.609 4.170 -3.906 13 HB3 TYR 2 3HB TYR 2 3.827 4.472 -2.358 14 HD1 TYR 2 HD1 TYR 2 6.086 2.095 -4.111 15 HD2 TYR 2 HD2 TYR 2 4.755 3.637 -0.375 16 HE1 TYR 2 HE1 TYR 2 7.889 0.871 -2.970 17 HE2 TYR 2 HE2 TYR 2 6.554 2.417 0.776 18 HH TYR 2 HH TYR 2 8.103 -0.043 -0.324 19 H HIS 3 H HIS 3 4.330 1.092 -4.752 20 HA HIS 3 HA HIS 3 4.414 2.147 -7.303 21 HB2 HIS 3 2HB HIS 3 5.367 -0.121 -6.137 22 HB3 HIS 3 3HB HIS 3 4.126 -0.787 -7.193 23 HD1 HIS 3 HD1 HIS 3 6.887 -1.576 -7.899 24 HD2 HIS 3 HD2 HIS 3 5.200 1.956 -9.291 25 HE1 HIS 3 HE1 HIS 3 8.195 -0.973 -9.960 26 H PHE 4 H PHE 4 1.750 0.785 -5.641 27 HA PHE 4 HA PHE 4 0.209 -0.183 -7.773 28 HB2 PHE 4 2HB PHE 4 -0.140 0.268 -4.986 29 HB3 PHE 4 3HB PHE 4 -1.506 1.002 -5.820 30 HD1 PHE 4 HD1 PHE 4 -3.300 -0.307 -6.458 31 HD2 PHE 4 HD2 PHE 4 0.444 -2.161 -5.647 32 HE1 PHE 4 HE1 PHE 4 -4.351 -2.520 -6.686 33 HE2 PHE 4 HE2 PHE 4 -0.601 -4.377 -5.875 34 HZ PHE 4 HZ PHE 4 -3.001 -4.559 -6.396 35 H TRP 5 H TRP 5 1.135 2.984 -6.992 36 HA TRP 5 HA TRP 5 -1.105 4.422 -7.953 37 HB2 TRP 5 2HB TRP 5 0.281 6.353 -7.865 38 HB3 TRP 5 3HB TRP 5 0.790 5.325 -6.529 39 HD1 TRP 5 HD1 TRP 5 2.795 3.397 -7.925 40 HE1 TRP 5 HE1 TRP 5 5.018 4.272 -8.884 41 HE3 TRP 5 HE3 TRP 5 1.561 8.329 -8.464 42 HZ2 TRP 5 HZ2 TRP 5 6.105 6.728 -9.753 43 HZ3 TRP 5 HZ3 TRP 5 3.250 9.876 -9.366 44 HH2 TRP 5 HH2 TRP 5 5.474 9.090 -9.995 45 H HIS 6 H HIS 6 1.752 3.089 -9.505 46 HA HIS 6 HA HIS 6 0.745 4.048 -12.101 47 HB2 HIS 6 2HB HIS 6 3.422 3.855 -10.959 48 HB3 HIS 6 3HB HIS 6 3.310 3.090 -12.541 49 HD1 HIS 6 HD1 HIS 6 4.817 4.984 -13.521 50 HD2 HIS 6 HD2 HIS 6 1.171 6.277 -12.005 51 HE1 HIS 6 HE1 HIS 6 4.520 7.325 -14.390 52 H ARG 7 H ARG 7 1.960 1.244 -10.345 53 HA ARG 7 HA ARG 7 1.768 -0.560 -12.543 54 HB2 ARG 7 2HB ARG 7 1.770 -1.202 -9.589 55 HB3 ARG 7 3HB ARG 7 2.145 -2.308 -10.903 56 HG2 ARG 7 2HG ARG 7 3.745 0.184 -10.452 57 HG3 ARG 7 3HG ARG 7 4.087 -1.311 -9.580 58 HD2 ARG 7 2HD ARG 7 3.775 -1.576 -12.497 59 HD3 ARG 7 3HD ARG 7 5.183 -0.658 -11.962 60 HE ARG 7 HE ARG 7 5.086 -3.004 -10.465 61 HH11 ARG 7 1HH1 ARG 7 5.529 -2.029 -13.777 62 HH12 ARG 7 2HH1 ARG 7 6.524 -3.388 -14.181 63 HH21 ARG 7 1HH2 ARG 7 6.395 -4.799 -10.984 64 HH22 ARG 7 2HH2 ARG 7 7.016 -4.963 -12.592 65 H GLY 8 H GLY 8 -0.136 -0.488 -9.519 66 HA2 GLY 8 2HA GLY 8 -2.179 -2.166 -10.407 67 HA3 GLY 8 3HA GLY 8 -2.336 -0.992 -9.109 68 H VAL 9 H VAL 9 -1.570 1.128 -11.186 69 HA VAL 9 HA VAL 9 -4.308 1.608 -12.060 70 HB VAL 9 HB VAL 9 -1.901 3.421 -12.271 71 HG11 VAL 9 1HG1 VAL 9 -3.221 4.627 -13.597 72 HG12 VAL 9 2HG1 VAL 9 -4.612 3.592 -13.266 73 HG13 VAL 9 3HG1 VAL 9 -4.230 4.931 -12.183 74 HG21 VAL 9 1HG2 VAL 9 -3.959 3.044 -10.128 75 HG22 VAL 9 2HG2 VAL 9 -2.207 3.183 -9.978 76 HG23 VAL 9 3HG2 VAL 9 -3.175 4.607 -10.361 77 H THR 10 H THR 10 -1.429 0.363 -13.315 78 HA THR 10 HA THR 10 -1.364 1.273 -15.935 79 HB THR 10 HB THR 10 0.266 -0.321 -14.715 80 HG1 THR 10 HG1 THR 10 0.826 -1.243 -16.843 81 HG21 THR 10 1HG2 THR 10 -1.831 -2.023 -14.670 82 HG22 THR 10 2HG2 THR 10 -0.146 -2.544 -14.623 83 HG23 THR 10 3HG2 THR 10 -1.029 -2.551 -16.149 84 H LYS 11 H LYS 11 -3.703 -0.683 -14.390 85 HA LYS 11 HA LYS 11 -4.673 -2.273 -16.446 86 HB2 LYS 11 2HB LYS 11 -6.093 -2.837 -14.822 87 HB3 LYS 11 3HB LYS 11 -5.527 -1.478 -13.859 88 HG2 LYS 11 2HG LYS 11 -7.198 -0.036 -14.875 89 HG3 LYS 11 3HG LYS 11 -7.748 -1.371 -15.891 90 HD2 LYS 11 2HD LYS 11 -7.677 -1.952 -13.010 91 HD3 LYS 11 3HD LYS 11 -8.835 -0.709 -13.490 92 HE2 LYS 11 2HE LYS 11 -9.956 -2.184 -14.955 93 HE3 LYS 11 3HE LYS 11 -8.653 -3.369 -14.881 94 HZ1 LYS 11 1HZ LYS 11 -9.715 -4.346 -13.223 95 HZ2 LYS 11 2HZ LYS 11 -10.927 -3.166 -13.245 96 HZ3 LYS 11 3HZ LYS 11 -9.554 -2.950 -12.280 97 H ARG 12 H ARG 12 -5.375 1.114 -15.704 98 HA ARG 12 HA ARG 12 -7.236 1.355 -17.898 99 HB2 ARG 12 2HB ARG 12 -7.771 3.411 -17.046 100 HB3 ARG 12 3HB ARG 12 -7.116 2.663 -15.595 101 HG2 ARG 12 2HG ARG 12 -4.868 3.721 -16.598 102 HG3 ARG 12 3HG ARG 12 -6.050 4.862 -17.244 103 HD2 ARG 12 2HD ARG 12 -6.200 4.078 -14.370 104 HD3 ARG 12 3HD ARG 12 -4.970 5.233 -14.881 105 HE ARG 12 HE ARG 12 -7.624 5.872 -15.791 106 HH11 ARG 12 1HH1 ARG 12 -5.317 6.196 -13.204 107 HH12 ARG 12 2HH1 ARG 12 -6.039 7.636 -12.566 108 HH21 ARG 12 1HH2 ARG 12 -8.583 7.767 -14.960 109 HH22 ARG 12 2HH2 ARG 12 -7.897 8.528 -13.565 110 H SER 13 H SER 13 -3.858 1.708 -17.409 111 HA SER 13 HA SER 13 -3.456 3.448 -19.690 112 HB2 SER 13 2HB SER 13 -1.846 2.463 -17.464 113 HB3 SER 13 3HB SER 13 -0.973 2.422 -18.997 114 HG SER 13 HG SER 13 -0.705 4.437 -18.044 115 H LEU 14 H LEU 14 -3.721 0.100 -19.084 116 HA LEU 14 HA LEU 14 -2.346 -0.595 -21.578 117 HB2 LEU 14 2HB LEU 14 -2.501 -2.900 -20.823 118 HB3 LEU 14 3HB LEU 14 -1.735 -1.881 -19.606 119 HG LEU 14 HG LEU 14 -4.209 -1.813 -18.648 120 HD11 LEU 14 1HD1 LEU 14 -4.302 -4.632 -19.468 121 HD12 LEU 14 2HD1 LEU 14 -4.655 -3.466 -20.743 122 HD13 LEU 14 3HD1 LEU 14 -5.606 -3.462 -19.257 123 HD21 LEU 14 1HD2 LEU 14 -1.908 -3.603 -18.246 124 HD22 LEU 14 2HD2 LEU 14 -3.434 -4.162 -17.560 125 HD23 LEU 14 3HD2 LEU 14 -2.779 -2.591 -17.093 126 H SER 15 H SER 15 -5.490 -0.533 -20.061 127 HA SER 15 HA SER 15 -7.147 -2.126 -21.336 128 HB2 SER 15 2HB SER 15 -8.288 0.439 -21.839 129 HB3 SER 15 3HB SER 15 -8.654 -0.681 -20.528 130 HG SER 15 HG SER 15 -7.891 1.459 -19.887 131 HA PRO 16 HA PRO 16 -7.122 0.267 -25.534 132 HB2 PRO 16 2HB PRO 16 -5.242 2.199 -25.855 133 HB3 PRO 16 3HB PRO 16 -6.845 2.521 -25.183 134 HG2 PRO 16 2HG PRO 16 -4.242 2.113 -23.762 135 HG3 PRO 16 3HG PRO 16 -5.512 3.310 -23.449 136 HD2 PRO 16 2HD PRO 16 -5.243 1.053 -21.977 137 HD3 PRO 16 3HD PRO 16 -6.820 1.806 -22.291 138 H HIS 17 H HIS 17 -5.876 -2.034 -25.078 139 HA HIS 17 HA HIS 17 -3.605 -1.932 -26.914 140 HB2 HIS 17 2HB HIS 17 -2.160 -3.217 -25.546 141 HB3 HIS 17 3HB HIS 17 -2.789 -1.948 -24.500 142 HD1 HIS 17 HD1 HIS 17 -1.674 -4.685 -23.451 143 HD2 HIS 17 HD2 HIS 17 -5.688 -3.783 -24.036 144 HE1 HIS 17 HE1 HIS 17 -2.942 -6.251 -21.946 145 H ARG 18 H ARG 18 -2.881 -4.563 -26.910 146 HA ARG 18 HA ARG 18 -4.657 -5.779 -28.606 147 HB2 ARG 18 2HB ARG 18 -2.463 -6.782 -26.860 148 HB3 ARG 18 3HB ARG 18 -3.533 -7.971 -27.592 149 HG2 ARG 18 2HG ARG 18 -2.279 -7.872 -29.412 150 HG3 ARG 18 3HG ARG 18 -2.856 -6.223 -29.658 151 HD2 ARG 18 2HD ARG 18 -0.945 -5.749 -27.846 152 HD3 ARG 18 3HD ARG 18 -0.275 -7.200 -28.590 153 HE ARG 18 HE ARG 18 -0.458 -4.587 -29.755 154 HH11 ARG 18 1HH1 ARG 18 -0.312 -8.000 -30.428 155 HH12 ARG 18 2HH1 ARG 18 0.342 -7.791 -32.019 156 HH21 ARG 18 1HH2 ARG 18 0.403 -4.299 -31.848 157 HH22 ARG 18 2HH2 ARG 18 0.750 -5.685 -32.825 158 HA PRO 19 HA PRO 19 -7.953 -6.607 -25.647 159 HB2 PRO 19 2HB PRO 19 -9.798 -7.223 -27.540 160 HB3 PRO 19 3HB PRO 19 -9.377 -5.560 -27.114 161 HG2 PRO 19 2HG PRO 19 -8.434 -7.222 -29.419 162 HG3 PRO 19 3HG PRO 19 -8.931 -5.520 -29.396 163 HD2 PRO 19 2HD PRO 19 -6.332 -6.279 -29.397 164 HD3 PRO 19 3HD PRO 19 -6.896 -4.806 -28.581 165 H ARG 20 H ARG 20 -6.134 -8.615 -27.575 166 HA ARG 20 HA ARG 20 -7.620 -10.993 -27.653 167 HB2 ARG 20 2HB ARG 20 -5.776 -11.157 -28.997 168 HB3 ARG 20 3HB ARG 20 -4.748 -10.271 -27.879 169 HG2 ARG 20 2HG ARG 20 -4.066 -12.607 -28.108 170 HG3 ARG 20 3HG ARG 20 -4.561 -12.223 -26.458 171 HD2 ARG 20 2HD ARG 20 -6.850 -13.092 -27.908 172 HD3 ARG 20 3HD ARG 20 -5.549 -14.252 -28.176 173 HE ARG 20 HE ARG 20 -5.705 -13.639 -25.435 174 HH11 ARG 20 1HH1 ARG 20 -7.457 -15.327 -27.926 175 HH12 ARG 20 2HH1 ARG 20 -8.179 -16.460 -26.832 176 HH21 ARG 20 1HH2 ARG 20 -6.650 -15.125 -23.985 177 HH22 ARG 20 2HH2 ARG 20 -7.720 -16.344 -24.590 178 H HIS 21 H HIS 21 -4.908 -10.256 -25.451 179 HA HIS 21 HA HIS 21 -5.896 -12.246 -23.576 180 HB2 HIS 21 2HB HIS 21 -3.805 -11.877 -22.377 181 HB3 HIS 21 3HB HIS 21 -3.484 -12.138 -24.089 182 HD1 HIS 21 HD1 HIS 21 -1.459 -10.684 -22.259 183 HD2 HIS 21 HD2 HIS 21 -4.297 -8.775 -24.617 184 HE1 HIS 21 HE1 HIS 21 -0.566 -8.364 -22.639 185 H SER 22 H SER 22 -6.238 -8.938 -24.113 186 HA SER 22 HA SER 22 -6.249 -7.789 -21.601 187 HB2 SER 22 2HB SER 22 -6.777 -6.827 -24.023 188 HB3 SER 22 3HB SER 22 -8.442 -7.041 -23.483 189 HG SER 22 HG SER 22 -7.997 -5.706 -21.722 190 H ARG 23 H ARG 23 -8.378 -10.145 -22.897 191 HA ARG 23 HA ARG 23 -10.578 -9.613 -21.127 192 HB2 ARG 23 2HB ARG 23 -9.955 -11.525 -23.269 193 HB3 ARG 23 3HB ARG 23 -10.938 -12.193 -21.973 194 HG2 ARG 23 2HG ARG 23 -12.268 -9.916 -22.366 195 HG3 ARG 23 3HG ARG 23 -11.590 -10.127 -23.982 196 HD2 ARG 23 2HD ARG 23 -12.482 -12.506 -23.873 197 HD3 ARG 23 3HD ARG 23 -13.393 -11.987 -22.456 198 HE ARG 23 HE ARG 23 -13.922 -10.175 -24.500 199 HH11 ARG 23 1HH1 ARG 23 -14.433 -13.547 -23.801 200 HH12 ARG 23 2HH1 ARG 23 -15.882 -13.657 -24.743 201 HH21 ARG 23 1HH2 ARG 23 -15.830 -10.307 -25.743 202 HH22 ARG 23 2HH2 ARG 23 -16.676 -11.814 -25.848 203 H LEU 24 H LEU 24 -7.680 -11.527 -21.044 204 HA LEU 24 HA LEU 24 -8.564 -12.862 -18.585 205 HB2 LEU 24 2HB LEU 24 -6.491 -14.227 -18.898 206 HB3 LEU 24 3HB LEU 24 -7.706 -14.402 -20.163 207 HG LEU 24 HG LEU 24 -6.312 -12.738 -21.502 208 HD11 LEU 24 1HD1 LEU 24 -4.551 -13.214 -19.153 209 HD12 LEU 24 2HD1 LEU 24 -4.811 -11.745 -20.093 210 HD13 LEU 24 3HD1 LEU 24 -3.812 -13.043 -20.746 211 HD21 LEU 24 1HD2 LEU 24 -5.188 -15.455 -20.827 212 HD22 LEU 24 2HD2 LEU 24 -4.758 -14.498 -22.245 213 HD23 LEU 24 3HD2 LEU 24 -6.407 -15.095 -22.051 214 H GLN 25 H GLN 25 -6.756 -10.227 -19.641 215 HA GLN 25 HA GLN 25 -4.917 -10.243 -17.386 216 HB2 GLN 25 2HB GLN 25 -3.644 -9.137 -18.846 217 HB3 GLN 25 3HB GLN 25 -4.984 -9.011 -19.977 218 HG2 GLN 25 2HG GLN 25 -4.229 -6.815 -19.534 219 HG3 GLN 25 3HG GLN 25 -5.768 -7.014 -18.698 220 HE21 GLN 25 1HE2 GLN 25 -5.594 -5.691 -17.008 221 HE22 GLN 25 2HE2 GLN 25 -4.332 -5.741 -15.829 222 H ARG 26 H ARG 26 -7.768 -8.520 -18.519 223 HA ARG 26 HA ARG 26 -7.850 -6.382 -16.789 224 HB2 ARG 26 2HB ARG 26 -9.812 -6.070 -17.803 225 HB3 ARG 26 3HB ARG 26 -9.644 -7.655 -18.547 226 HG2 ARG 26 2HG ARG 26 -10.779 -8.672 -16.635 227 HG3 ARG 26 3HG ARG 26 -10.954 -7.079 -15.897 228 HD2 ARG 26 2HD ARG 26 -12.946 -7.058 -16.930 229 HD3 ARG 26 3HD ARG 26 -12.006 -6.644 -18.364 230 HE ARG 26 HE ARG 26 -12.515 -8.693 -19.233 231 HH11 ARG 26 1HH1 ARG 26 -13.097 -8.751 -15.801 232 HH12 ARG 26 2HH1 ARG 26 -13.820 -10.325 -15.818 233 HH21 ARG 26 1HH2 ARG 26 -13.465 -10.767 -19.269 234 HH22 ARG 26 2HH2 ARG 26 -14.028 -11.472 -17.791 Start of MODEL 16 1 H1 TYR 1 H TYR 1 2.411 0.221 0.707 2 HA TYR 1 HA TYR 1 3.490 -0.362 -1.278 3 HB2 TYR 1 2HB TYR 1 1.133 -1.878 -1.526 4 HB3 TYR 1 3HB TYR 1 1.237 -0.912 -2.993 5 HD1 TYR 1 HD1 TYR 1 3.966 -0.793 -3.715 6 HD2 TYR 1 HD2 TYR 1 1.886 -4.023 -1.886 7 HE1 TYR 1 HE1 TYR 1 5.613 -2.369 -4.639 8 HE2 TYR 1 HE2 TYR 1 3.528 -5.608 -2.804 9 HH TYR 1 HH TYR 1 5.181 -5.481 -4.994 10 H TYR 2 H TYR 2 4.164 1.245 -2.539 11 HA TYR 2 HA TYR 2 2.317 3.456 -3.074 12 HB2 TYR 2 2HB TYR 2 4.813 4.310 -3.872 13 HB3 TYR 2 3HB TYR 2 4.078 4.621 -2.303 14 HD1 TYR 2 HD1 TYR 2 5.081 3.819 -0.348 15 HD2 TYR 2 HD2 TYR 2 6.270 2.217 -4.106 16 HE1 TYR 2 HE1 TYR 2 6.914 2.606 0.756 17 HE2 TYR 2 HE2 TYR 2 8.105 0.999 -3.012 18 HH TYR 2 HH TYR 2 8.390 0.823 0.449 19 H HIS 3 H HIS 3 4.521 1.220 -4.670 20 HA HIS 3 HA HIS 3 4.539 2.238 -7.237 21 HB2 HIS 3 2HB HIS 3 5.466 -0.056 -6.034 22 HB3 HIS 3 3HB HIS 3 4.261 -0.680 -7.156 23 HD1 HIS 3 HD1 HIS 3 4.982 1.761 -9.238 24 HD2 HIS 3 HD2 HIS 3 7.509 -1.137 -7.662 25 HE1 HIS 3 HE1 HIS 3 6.899 1.588 -10.856 26 H PHE 4 H PHE 4 1.920 0.895 -5.491 27 HA PHE 4 HA PHE 4 0.329 -0.105 -7.571 28 HB2 PHE 4 2HB PHE 4 0.076 0.130 -4.836 29 HB3 PHE 4 3HB PHE 4 -1.170 1.221 -5.433 30 HD1 PHE 4 HD1 PHE 4 0.139 -2.175 -6.275 31 HD2 PHE 4 HD2 PHE 4 -3.256 0.311 -5.633 32 HE1 PHE 4 HE1 PHE 4 -1.342 -4.098 -6.681 33 HE2 PHE 4 HE2 PHE 4 -4.742 -1.608 -6.036 34 HZ PHE 4 HZ PHE 4 -3.785 -3.816 -6.561 35 H TRP 5 H TRP 5 1.268 3.074 -6.857 36 HA TRP 5 HA TRP 5 -0.999 4.495 -7.782 37 HB2 TRP 5 2HB TRP 5 0.385 6.430 -7.756 38 HB3 TRP 5 3HB TRP 5 0.930 5.421 -6.418 39 HD1 TRP 5 HD1 TRP 5 2.903 3.478 -7.836 40 HE1 TRP 5 HE1 TRP 5 5.100 4.342 -8.861 41 HE3 TRP 5 HE3 TRP 5 1.646 8.399 -8.415 42 HZ2 TRP 5 HZ2 TRP 5 6.159 6.787 -9.792 43 HZ3 TRP 5 HZ3 TRP 5 3.308 9.935 -9.381 44 HH2 TRP 5 HH2 TRP 5 5.518 9.144 -10.054 45 H HIS 6 H HIS 6 1.823 3.147 -9.386 46 HA HIS 6 HA HIS 6 0.750 4.066 -11.969 47 HB2 HIS 6 2HB HIS 6 3.515 3.640 -10.955 48 HB3 HIS 6 3HB HIS 6 3.210 3.275 -12.651 49 HD1 HIS 6 HD1 HIS 6 4.809 5.299 -13.213 50 HD2 HIS 6 HD2 HIS 6 1.274 6.315 -11.281 51 HE1 HIS 6 HE1 HIS 6 4.570 7.785 -13.511 52 H ARG 7 H ARG 7 2.013 1.291 -10.204 53 HA ARG 7 HA ARG 7 1.774 -0.545 -12.370 54 HB2 ARG 7 2HB ARG 7 1.851 -1.139 -9.407 55 HB3 ARG 7 3HB ARG 7 2.187 -2.270 -10.710 56 HG2 ARG 7 2HG ARG 7 3.807 0.225 -10.400 57 HG3 ARG 7 3HG ARG 7 4.155 -1.210 -9.435 58 HD2 ARG 7 2HD ARG 7 4.037 -1.117 -12.447 59 HD3 ARG 7 3HD ARG 7 5.515 -1.096 -11.486 60 HE ARG 7 HE ARG 7 4.107 -3.344 -10.707 61 HH11 ARG 7 1HH1 ARG 7 5.545 -2.106 -13.626 62 HH12 ARG 7 2HH1 ARG 7 5.886 -3.674 -14.278 63 HH21 ARG 7 1HH2 ARG 7 4.550 -5.414 -11.555 64 HH22 ARG 7 2HH2 ARG 7 5.319 -5.555 -13.100 65 H GLY 8 H GLY 8 -0.058 -0.436 -9.304 66 HA2 GLY 8 2HA GLY 8 -2.118 -2.130 -10.122 67 HA3 GLY 8 3HA GLY 8 -2.247 -0.939 -8.836 68 H VAL 9 H VAL 9 -1.536 1.157 -10.954 69 HA VAL 9 HA VAL 9 -4.295 1.617 -11.773 70 HB VAL 9 HB VAL 9 -1.900 3.436 -12.062 71 HG11 VAL 9 1HG1 VAL 9 -3.257 4.621 -13.370 72 HG12 VAL 9 2HG1 VAL 9 -4.635 3.586 -12.992 73 HG13 VAL 9 3HG1 VAL 9 -4.231 4.939 -11.935 74 HG21 VAL 9 1HG2 VAL 9 -2.149 3.225 -9.761 75 HG22 VAL 9 2HG2 VAL 9 -3.132 4.640 -10.136 76 HG23 VAL 9 3HG2 VAL 9 -3.903 3.078 -9.864 77 H THR 10 H THR 10 -1.442 0.365 -13.077 78 HA THR 10 HA THR 10 -1.453 1.245 -15.713 79 HB THR 10 HB THR 10 0.231 -0.308 -14.504 80 HG1 THR 10 HG1 THR 10 0.606 -1.341 -16.718 81 HG21 THR 10 1HG2 THR 10 -0.138 -2.540 -14.398 82 HG22 THR 10 2HG2 THR 10 -1.062 -2.566 -15.899 83 HG23 THR 10 3HG2 THR 10 -1.829 -2.044 -14.400 84 H LYS 11 H LYS 11 -3.730 -0.700 -14.077 85 HA LYS 11 HA LYS 11 -4.722 -2.349 -16.080 86 HB2 LYS 11 2HB LYS 11 -6.089 -2.906 -14.409 87 HB3 LYS 11 3HB LYS 11 -5.525 -1.518 -13.487 88 HG2 LYS 11 2HG LYS 11 -7.246 -0.127 -14.489 89 HG3 LYS 11 3HG LYS 11 -7.796 -1.490 -15.466 90 HD2 LYS 11 2HD LYS 11 -7.646 -2.016 -12.579 91 HD3 LYS 11 3HD LYS 11 -8.835 -0.800 -13.051 92 HE2 LYS 11 2HE LYS 11 -9.295 -2.717 -14.909 93 HE3 LYS 11 3HE LYS 11 -8.789 -3.703 -13.538 94 HZ1 LYS 11 1HZ LYS 11 -11.208 -3.297 -13.634 95 HZ2 LYS 11 2HZ LYS 11 -10.924 -1.644 -13.412 96 HZ3 LYS 11 3HZ LYS 11 -10.502 -2.745 -12.199 97 H ARG 12 H ARG 12 -5.456 1.040 -15.379 98 HA ARG 12 HA ARG 12 -7.371 1.211 -17.536 99 HB2 ARG 12 2HB ARG 12 -7.933 3.265 -16.699 100 HB3 ARG 12 3HB ARG 12 -7.228 2.555 -15.253 101 HG2 ARG 12 2HG ARG 12 -5.032 3.653 -16.357 102 HG3 ARG 12 3HG ARG 12 -6.272 4.767 -16.937 103 HD2 ARG 12 2HD ARG 12 -6.274 3.964 -14.067 104 HD3 ARG 12 3HD ARG 12 -5.086 5.142 -14.621 105 HE ARG 12 HE ARG 12 -7.516 6.015 -15.579 106 HH11 ARG 12 1HH1 ARG 12 -6.111 5.350 -12.464 107 HH12 ARG 12 2HH1 ARG 12 -7.068 6.534 -11.635 108 HH21 ARG 12 1HH2 ARG 12 -8.781 7.576 -14.499 109 HH22 ARG 12 2HH2 ARG 12 -8.586 7.799 -12.794 110 H SER 13 H SER 13 -3.994 1.583 -17.145 111 HA SER 13 HA SER 13 -3.679 3.304 -19.464 112 HB2 SER 13 2HB SER 13 -1.991 2.408 -17.246 113 HB3 SER 13 3HB SER 13 -1.152 2.412 -18.798 114 HG SER 13 HG SER 13 -1.721 4.585 -19.044 115 H LEU 14 H LEU 14 -3.840 -0.028 -18.760 116 HA LEU 14 HA LEU 14 -2.459 -0.763 -21.238 117 HB2 LEU 14 2HB LEU 14 -2.523 -3.034 -20.423 118 HB3 LEU 14 3HB LEU 14 -1.844 -1.966 -19.196 119 HG LEU 14 HG LEU 14 -4.345 -1.990 -18.318 120 HD11 LEU 14 1HD1 LEU 14 -4.747 -3.611 -20.393 121 HD12 LEU 14 2HD1 LEU 14 -5.632 -3.768 -18.877 122 HD13 LEU 14 3HD1 LEU 14 -4.249 -4.812 -19.201 123 HD21 LEU 14 1HD2 LEU 14 -2.865 -2.673 -16.743 124 HD22 LEU 14 2HD2 LEU 14 -2.022 -3.762 -17.846 125 HD23 LEU 14 3HD2 LEU 14 -3.559 -4.248 -17.129 126 H SER 15 H SER 15 -5.603 -0.709 -19.726 127 HA SER 15 HA SER 15 -7.220 -2.381 -20.967 128 HB2 SER 15 2HB SER 15 -8.342 0.231 -21.481 129 HB3 SER 15 3HB SER 15 -8.824 -0.971 -20.284 130 HG SER 15 HG SER 15 -7.235 -0.142 -18.896 131 HA PRO 16 HA PRO 16 -7.260 -0.041 -25.195 132 HB2 PRO 16 2HB PRO 16 -5.412 1.916 -25.550 133 HB3 PRO 16 3HB PRO 16 -7.017 2.222 -24.876 134 HG2 PRO 16 2HG PRO 16 -4.402 1.873 -23.459 135 HG3 PRO 16 3HG PRO 16 -5.690 3.054 -23.157 136 HD2 PRO 16 2HD PRO 16 -5.380 0.821 -21.657 137 HD3 PRO 16 3HD PRO 16 -6.969 1.545 -21.975 138 H HIS 17 H HIS 17 -5.933 -2.310 -24.643 139 HA HIS 17 HA HIS 17 -3.645 -2.178 -26.473 140 HB2 HIS 17 2HB HIS 17 -2.258 -3.519 -25.093 141 HB3 HIS 17 3HB HIS 17 -2.902 -2.261 -24.042 142 HD1 HIS 17 HD1 HIS 17 -1.858 -5.047 -23.028 143 HD2 HIS 17 HD2 HIS 17 -5.837 -4.051 -23.689 144 HE1 HIS 17 HE1 HIS 17 -3.193 -6.620 -21.590 145 H ARG 18 H ARG 18 -2.939 -4.822 -26.496 146 HA ARG 18 HA ARG 18 -4.638 -5.982 -28.299 147 HB2 ARG 18 2HB ARG 18 -2.565 -7.059 -26.449 148 HB3 ARG 18 3HB ARG 18 -3.606 -8.210 -27.276 149 HG2 ARG 18 2HG ARG 18 -2.862 -7.510 -29.401 150 HG3 ARG 18 3HG ARG 18 -2.083 -6.074 -28.734 151 HD2 ARG 18 2HD ARG 18 -0.667 -7.766 -27.383 152 HD3 ARG 18 3HD ARG 18 -1.226 -8.939 -28.576 153 HE ARG 18 HE ARG 18 -0.132 -6.583 -29.774 154 HH11 ARG 18 1HH1 ARG 18 0.663 -9.652 -28.336 155 HH12 ARG 18 2HH1 ARG 18 2.170 -9.804 -29.177 156 HH21 ARG 18 1HH2 ARG 18 1.849 -6.771 -30.888 157 HH22 ARG 18 2HH2 ARG 18 2.844 -8.164 -30.628 158 HA PRO 19 HA PRO 19 -8.099 -6.800 -25.527 159 HB2 PRO 19 2HB PRO 19 -9.861 -7.317 -27.527 160 HB3 PRO 19 3HB PRO 19 -9.425 -5.678 -27.031 161 HG2 PRO 19 2HG PRO 19 -8.406 -7.295 -29.335 162 HG3 PRO 19 3HG PRO 19 -8.864 -5.583 -29.286 163 HD2 PRO 19 2HD PRO 19 -6.286 -6.405 -29.181 164 HD3 PRO 19 3HD PRO 19 -6.857 -4.943 -28.351 165 H ARG 20 H ARG 20 -6.224 -8.796 -27.405 166 HA ARG 20 HA ARG 20 -7.754 -11.134 -27.646 167 HB2 ARG 20 2HB ARG 20 -5.846 -11.363 -28.863 168 HB3 ARG 20 3HB ARG 20 -4.877 -10.449 -27.715 169 HG2 ARG 20 2HG ARG 20 -4.412 -12.296 -26.427 170 HG3 ARG 20 3HG ARG 20 -5.846 -13.167 -26.971 171 HD2 ARG 20 2HD ARG 20 -4.842 -13.905 -28.883 172 HD3 ARG 20 3HD ARG 20 -3.788 -12.496 -29.000 173 HE ARG 20 HE ARG 20 -2.218 -13.602 -27.744 174 HH11 ARG 20 1HH1 ARG 20 -5.258 -15.288 -27.548 175 HH12 ARG 20 2HH1 ARG 20 -4.589 -16.668 -26.742 176 HH21 ARG 20 1HH2 ARG 20 -1.326 -15.413 -26.682 177 HH22 ARG 20 2HH2 ARG 20 -2.353 -16.738 -26.249 178 H HIS 21 H HIS 21 -5.153 -10.565 -25.268 179 HA HIS 21 HA HIS 21 -6.314 -12.570 -23.517 180 HB2 HIS 21 2HB HIS 21 -4.295 -12.285 -22.175 181 HB3 HIS 21 3HB HIS 21 -3.874 -12.513 -23.870 182 HD1 HIS 21 HD1 HIS 21 -1.905 -11.174 -21.922 183 HD2 HIS 21 HD2 HIS 21 -4.594 -9.101 -24.317 184 HE1 HIS 21 HE1 HIS 21 -0.939 -8.866 -22.175 185 H SER 22 H SER 22 -6.484 -9.218 -23.949 186 HA SER 22 HA SER 22 -6.637 -8.136 -21.431 187 HB2 SER 22 2HB SER 22 -7.088 -7.155 -23.888 188 HB3 SER 22 3HB SER 22 -8.758 -7.295 -23.339 189 HG SER 22 HG SER 22 -8.213 -5.360 -22.583 190 H ARG 23 H ARG 23 -8.751 -10.422 -22.883 191 HA ARG 23 HA ARG 23 -11.103 -9.929 -21.416 192 HB2 ARG 23 2HB ARG 23 -10.042 -12.499 -22.602 193 HB3 ARG 23 3HB ARG 23 -11.669 -12.295 -21.966 194 HG2 ARG 23 2HG ARG 23 -10.803 -10.348 -24.009 195 HG3 ARG 23 3HG ARG 23 -11.055 -12.010 -24.549 196 HD2 ARG 23 2HD ARG 23 -13.295 -11.933 -24.182 197 HD3 ARG 23 3HD ARG 23 -13.140 -10.842 -22.806 198 HE ARG 23 HE ARG 23 -13.502 -9.103 -24.230 199 HH11 ARG 23 1HH1 ARG 23 -12.377 -11.829 -26.081 200 HH12 ARG 23 2HH1 ARG 23 -12.575 -11.039 -27.610 201 HH21 ARG 23 1HH2 ARG 23 -13.767 -8.052 -26.237 202 HH22 ARG 23 2HH2 ARG 23 -13.365 -8.890 -27.698 203 H LEU 24 H LEU 24 -8.161 -11.657 -20.652 204 HA LEU 24 HA LEU 24 -9.304 -12.588 -18.120 205 HB2 LEU 24 2HB LEU 24 -7.480 -14.070 -17.949 206 HB3 LEU 24 3HB LEU 24 -8.020 -14.138 -19.625 207 HG LEU 24 HG LEU 24 -6.111 -12.422 -20.038 208 HD11 LEU 24 1HD1 LEU 24 -4.206 -13.203 -18.368 209 HD12 LEU 24 2HD1 LEU 24 -5.582 -13.370 -17.278 210 HD13 LEU 24 3HD1 LEU 24 -5.237 -11.813 -18.030 211 HD21 LEU 24 1HD2 LEU 24 -5.199 -14.169 -21.057 212 HD22 LEU 24 2HD2 LEU 24 -6.321 -15.213 -20.184 213 HD23 LEU 24 3HD2 LEU 24 -4.723 -14.880 -19.514 214 H GLN 25 H GLN 25 -7.505 -10.039 -19.372 215 HA GLN 25 HA GLN 25 -5.998 -9.555 -16.927 216 HB2 GLN 25 2HB GLN 25 -4.579 -8.618 -18.371 217 HB3 GLN 25 3HB GLN 25 -5.741 -8.793 -19.679 218 HG2 GLN 25 2HG GLN 25 -5.179 -6.504 -19.555 219 HG3 GLN 25 3HG GLN 25 -6.805 -6.668 -18.894 220 HE21 GLN 25 1HE2 GLN 25 -6.917 -5.042 -17.483 221 HE22 GLN 25 2HE2 GLN 25 -5.831 -4.796 -16.162 222 H ARG 26 H ARG 26 -8.751 -8.275 -18.698 223 HA ARG 26 HA ARG 26 -9.184 -5.869 -17.456 224 HB2 ARG 26 2HB ARG 26 -11.259 -5.926 -18.386 225 HB3 ARG 26 3HB ARG 26 -10.575 -7.302 -19.242 226 HG2 ARG 26 2HG ARG 26 -12.513 -8.242 -18.536 227 HG3 ARG 26 3HG ARG 26 -11.506 -8.604 -17.133 228 HD2 ARG 26 2HD ARG 26 -12.616 -7.159 -15.799 229 HD3 ARG 26 3HD ARG 26 -12.856 -5.987 -17.094 230 HE ARG 26 HE ARG 26 -14.655 -8.083 -16.296 231 HH11 ARG 26 1HH1 ARG 26 -13.679 -5.975 -18.889 232 HH12 ARG 26 2HH1 ARG 26 -15.208 -6.050 -19.700 233 HH21 ARG 26 1HH2 ARG 26 -16.673 -8.190 -17.355 234 HH22 ARG 26 2HH2 ARG 26 -16.910 -7.309 -18.826 Start of MODEL 17 1 H1 TYR 1 H TYR 1 2.618 -2.179 -2.571 2 HA TYR 1 HA TYR 1 0.719 -0.930 -2.218 3 HB2 TYR 1 2HB TYR 1 2.702 -0.448 -0.143 4 HB3 TYR 1 3HB TYR 1 1.554 0.879 -0.278 5 HD1 TYR 1 HD1 TYR 1 2.086 -2.497 0.858 6 HD2 TYR 1 HD2 TYR 1 -0.906 0.383 -0.066 7 HE1 TYR 1 HE1 TYR 1 0.445 -3.798 2.148 8 HE2 TYR 1 HE2 TYR 1 -2.555 -0.909 1.222 9 HH TYR 1 HH TYR 1 -2.034 -2.900 3.407 10 H TYR 2 H TYR 2 3.604 0.955 -2.828 11 HA TYR 2 HA TYR 2 1.981 3.263 -3.619 12 HB2 TYR 2 2HB TYR 2 4.628 3.981 -3.968 13 HB3 TYR 2 3HB TYR 2 3.639 4.343 -2.557 14 HD1 TYR 2 HD1 TYR 2 4.186 3.455 -0.454 15 HD2 TYR 2 HD2 TYR 2 6.020 1.851 -3.942 16 HE1 TYR 2 HE1 TYR 2 5.717 2.148 0.959 17 HE2 TYR 2 HE2 TYR 2 7.556 0.539 -2.539 18 HH TYR 2 HH TYR 2 8.189 1.126 0.538 19 H HIS 3 H HIS 3 4.294 0.924 -4.869 20 HA HIS 3 HA HIS 3 4.820 1.966 -7.368 21 HB2 HIS 3 2HB HIS 3 5.707 -0.188 -6.255 22 HB3 HIS 3 3HB HIS 3 4.303 -0.972 -6.972 23 HD1 HIS 3 HD1 HIS 3 5.802 1.686 -9.029 24 HD2 HIS 3 HD2 HIS 3 6.206 -2.423 -8.564 25 HE1 HIS 3 HE1 HIS 3 7.069 0.901 -11.055 26 H PHE 4 H PHE 4 1.855 0.764 -6.135 27 HA PHE 4 HA PHE 4 0.584 -0.077 -8.484 28 HB2 PHE 4 2HB PHE 4 -0.340 0.909 -5.824 29 HB3 PHE 4 3HB PHE 4 -1.519 0.807 -7.127 30 HD1 PHE 4 HD1 PHE 4 -2.881 -0.977 -6.550 31 HD2 PHE 4 HD2 PHE 4 1.347 -1.432 -6.366 32 HE1 PHE 4 HE1 PHE 4 -3.162 -3.381 -6.107 33 HE2 PHE 4 HE2 PHE 4 1.073 -3.836 -5.923 34 HZ PHE 4 HZ PHE 4 -1.184 -4.814 -5.794 35 H TRP 5 H TRP 5 1.626 3.003 -7.565 36 HA TRP 5 HA TRP 5 -0.361 4.593 -8.825 37 HB2 TRP 5 2HB TRP 5 1.104 6.433 -8.481 38 HB3 TRP 5 3HB TRP 5 1.337 5.362 -7.101 39 HD1 TRP 5 HD1 TRP 5 3.422 3.332 -8.195 40 HE1 TRP 5 HE1 TRP 5 5.814 4.080 -8.782 41 HE3 TRP 5 HE3 TRP 5 2.573 8.331 -8.849 42 HZ2 TRP 5 HZ2 TRP 5 7.162 6.472 -9.436 43 HZ3 TRP 5 HZ3 TRP 5 4.467 9.780 -9.454 44 HH2 TRP 5 HH2 TRP 5 6.714 8.868 -9.740 45 H HIS 6 H HIS 6 2.623 3.094 -9.920 46 HA HIS 6 HA HIS 6 2.095 4.115 -12.632 47 HB2 HIS 6 2HB HIS 6 4.462 4.135 -11.109 48 HB3 HIS 6 3HB HIS 6 4.701 2.910 -12.352 49 HD1 HIS 6 HD1 HIS 6 5.948 3.926 -14.218 50 HD2 HIS 6 HD2 HIS 6 3.154 6.557 -12.627 51 HE1 HIS 6 HE1 HIS 6 6.096 6.000 -15.633 52 H ARG 7 H ARG 7 2.802 1.261 -10.710 53 HA ARG 7 HA ARG 7 2.668 -0.473 -13.041 54 HB2 ARG 7 2HB ARG 7 3.492 -2.174 -11.691 55 HB3 ARG 7 3HB ARG 7 4.241 -0.744 -10.992 56 HG2 ARG 7 2HG ARG 7 3.517 -1.700 -9.080 57 HG3 ARG 7 3HG ARG 7 2.041 -0.825 -9.492 58 HD2 ARG 7 2HD ARG 7 1.967 -3.296 -10.863 59 HD3 ARG 7 3HD ARG 7 2.442 -3.636 -9.200 60 HE ARG 7 HE ARG 7 0.325 -1.947 -8.947 61 HH11 ARG 7 1HH1 ARG 7 0.850 -4.967 -10.598 62 HH12 ARG 7 2HH1 ARG 7 -0.796 -5.486 -10.446 63 HH21 ARG 7 1HH2 ARG 7 -1.844 -2.620 -8.739 64 HH22 ARG 7 2HH2 ARG 7 -2.328 -4.150 -9.389 65 H GLY 8 H GLY 8 0.724 0.462 -10.282 66 HA2 GLY 8 2HA GLY 8 -1.286 -1.568 -10.855 67 HA3 GLY 8 3HA GLY 8 -1.321 -0.409 -9.535 68 H VAL 9 H VAL 9 -0.617 1.644 -11.774 69 HA VAL 9 HA VAL 9 -3.403 2.288 -12.334 70 HB VAL 9 HB VAL 9 -0.863 3.868 -12.736 71 HG11 VAL 9 1HG1 VAL 9 -2.819 5.697 -12.998 72 HG12 VAL 9 2HG1 VAL 9 -2.062 4.875 -14.364 73 HG13 VAL 9 3HG1 VAL 9 -3.605 4.300 -13.732 74 HG21 VAL 9 1HG2 VAL 9 -2.078 5.347 -11.021 75 HG22 VAL 9 2HG2 VAL 9 -3.079 3.928 -10.716 76 HG23 VAL 9 3HG2 VAL 9 -1.337 3.852 -10.450 77 H THR 10 H THR 10 -0.652 0.985 -13.916 78 HA THR 10 HA THR 10 -1.072 1.751 -16.563 79 HB THR 10 HB THR 10 0.934 0.520 -15.737 80 HG1 THR 10 HG1 THR 10 1.098 0.288 -17.832 81 HG21 THR 10 1HG2 THR 10 -0.847 -1.286 -14.730 82 HG22 THR 10 2HG2 THR 10 0.873 -1.595 -14.968 83 HG23 THR 10 3HG2 THR 10 -0.293 -2.107 -16.189 84 H LYS 11 H LYS 11 -2.962 -0.248 -14.554 85 HA LYS 11 HA LYS 11 -4.074 -2.074 -16.332 86 HB2 LYS 11 2HB LYS 11 -5.151 -2.639 -14.463 87 HB3 LYS 11 3HB LYS 11 -4.594 -1.160 -13.692 88 HG2 LYS 11 2HG LYS 11 -6.544 0.030 -14.511 89 HG3 LYS 11 3HG LYS 11 -7.094 -1.421 -15.352 90 HD2 LYS 11 2HD LYS 11 -6.534 -1.787 -12.491 91 HD3 LYS 11 3HD LYS 11 -7.872 -0.693 -12.850 92 HE2 LYS 11 2HE LYS 11 -8.755 -2.503 -14.387 93 HE3 LYS 11 3HE LYS 11 -7.553 -3.572 -13.667 94 HZ1 LYS 11 1HZ LYS 11 -8.652 -3.639 -11.697 95 HZ2 LYS 11 2HZ LYS 11 -9.980 -3.387 -12.713 96 HZ3 LYS 11 3HZ LYS 11 -9.309 -2.089 -11.861 97 H ARG 12 H ARG 12 -4.990 1.280 -15.667 98 HA ARG 12 HA ARG 12 -7.174 1.202 -17.554 99 HB2 ARG 12 2HB ARG 12 -7.746 3.300 -16.785 100 HB3 ARG 12 3HB ARG 12 -6.914 2.646 -15.381 101 HG2 ARG 12 2HG ARG 12 -4.850 3.795 -16.698 102 HG3 ARG 12 3HG ARG 12 -6.178 4.866 -17.150 103 HD2 ARG 12 2HD ARG 12 -5.502 4.074 -14.321 104 HD3 ARG 12 3HD ARG 12 -4.977 5.570 -15.092 105 HE ARG 12 HE ARG 12 -7.686 5.575 -15.390 106 HH11 ARG 12 1HH1 ARG 12 -5.518 5.290 -12.680 107 HH12 ARG 12 2HH1 ARG 12 -6.612 6.031 -11.560 108 HH21 ARG 12 1HH2 ARG 12 -9.135 6.552 -13.924 109 HH22 ARG 12 2HH2 ARG 12 -8.670 6.748 -12.268 110 H SER 13 H SER 13 -3.814 1.871 -17.628 111 HA SER 13 HA SER 13 -3.937 3.494 -20.027 112 HB2 SER 13 2HB SER 13 -1.916 2.806 -18.035 113 HB3 SER 13 3HB SER 13 -1.288 2.751 -19.682 114 HG SER 13 HG SER 13 -2.557 4.926 -18.380 115 H LEU 14 H LEU 14 -3.771 0.184 -19.214 116 HA LEU 14 HA LEU 14 -2.721 -0.550 -21.849 117 HB2 LEU 14 2HB LEU 14 -2.548 -2.808 -20.959 118 HB3 LEU 14 3HB LEU 14 -1.703 -1.648 -19.937 119 HG LEU 14 HG LEU 14 -3.978 -1.715 -18.590 120 HD11 LEU 14 1HD1 LEU 14 -4.007 -4.573 -19.222 121 HD12 LEU 14 2HD1 LEU 14 -4.600 -3.533 -20.517 122 HD13 LEU 14 3HD1 LEU 14 -5.341 -3.460 -18.918 123 HD21 LEU 14 1HD2 LEU 14 -1.522 -3.341 -18.501 124 HD22 LEU 14 2HD2 LEU 14 -2.871 -3.930 -17.530 125 HD23 LEU 14 3HD2 LEU 14 -2.245 -2.301 -17.273 126 H SER 15 H SER 15 -5.592 -0.708 -19.857 127 HA SER 15 HA SER 15 -7.240 -2.523 -20.830 128 HB2 SER 15 2HB SER 15 -8.630 -1.197 -19.667 129 HB3 SER 15 3HB SER 15 -7.617 0.218 -19.952 130 HG SER 15 HG SER 15 -9.927 -0.024 -20.895 131 HA PRO 16 HA PRO 16 -8.135 -0.231 -24.992 132 HB2 PRO 16 2HB PRO 16 -6.520 1.855 -25.631 133 HB3 PRO 16 3HB PRO 16 -8.016 2.046 -24.709 134 HG2 PRO 16 2HG PRO 16 -5.191 1.908 -23.728 135 HG3 PRO 16 3HG PRO 16 -6.499 2.992 -23.222 136 HD2 PRO 16 2HD PRO 16 -5.788 0.803 -21.796 137 HD3 PRO 16 3HD PRO 16 -7.457 1.403 -21.855 138 H HIS 17 H HIS 17 -6.581 -2.391 -24.676 139 HA HIS 17 HA HIS 17 -4.657 -2.123 -26.867 140 HB2 HIS 17 2HB HIS 17 -2.912 -3.244 -25.736 141 HB3 HIS 17 3HB HIS 17 -3.500 -2.044 -24.590 142 HD1 HIS 17 HD1 HIS 17 -2.002 -4.769 -23.879 143 HD2 HIS 17 HD2 HIS 17 -6.085 -4.046 -23.613 144 HE1 HIS 17 HE1 HIS 17 -2.870 -6.425 -22.197 145 H ARG 18 H ARG 18 -3.713 -4.696 -26.942 146 HA ARG 18 HA ARG 18 -5.593 -6.079 -28.374 147 HB2 ARG 18 2HB ARG 18 -3.093 -6.833 -26.966 148 HB3 ARG 18 3HB ARG 18 -4.161 -8.151 -27.431 149 HG2 ARG 18 2HG ARG 18 -3.552 -8.010 -29.561 150 HG3 ARG 18 3HG ARG 18 -3.789 -6.262 -29.590 151 HD2 ARG 18 2HD ARG 18 -1.608 -5.829 -29.213 152 HD3 ARG 18 3HD ARG 18 -1.425 -7.190 -28.107 153 HE ARG 18 HE ARG 18 -0.654 -8.441 -29.852 154 HH11 ARG 18 1HH1 ARG 18 -2.375 -5.693 -31.119 155 HH12 ARG 18 2HH1 ARG 18 -1.950 -6.021 -32.767 156 HH21 ARG 18 1HH2 ARG 18 -0.087 -8.884 -32.017 157 HH22 ARG 18 2HH2 ARG 18 -0.649 -7.837 -33.276 158 HA PRO 19 HA PRO 19 -8.394 -7.092 -24.989 159 HB2 PRO 19 2HB PRO 19 -10.430 -7.858 -26.614 160 HB3 PRO 19 3HB PRO 19 -10.075 -6.164 -26.252 161 HG2 PRO 19 2HG PRO 19 -9.337 -7.781 -28.660 162 HG3 PRO 19 3HG PRO 19 -9.946 -6.118 -28.573 163 HD2 PRO 19 2HD PRO 19 -7.323 -6.693 -28.925 164 HD3 PRO 19 3HD PRO 19 -7.875 -5.255 -28.043 165 H ARG 20 H ARG 20 -6.740 -8.992 -27.176 166 HA ARG 20 HA ARG 20 -8.044 -11.467 -27.034 167 HB2 ARG 20 2HB ARG 20 -5.071 -11.423 -27.069 168 HB3 ARG 20 3HB ARG 20 -6.194 -12.336 -28.068 169 HG2 ARG 20 2HG ARG 20 -6.772 -10.063 -29.124 170 HG3 ARG 20 3HG ARG 20 -5.272 -9.508 -28.379 171 HD2 ARG 20 2HD ARG 20 -5.595 -11.757 -30.359 172 HD3 ARG 20 3HD ARG 20 -4.825 -10.197 -30.643 173 HE ARG 20 HE ARG 20 -3.492 -11.406 -28.525 174 HH11 ARG 20 1HH1 ARG 20 -4.050 -11.971 -31.915 175 HH12 ARG 20 2HH1 ARG 20 -2.552 -12.808 -32.155 176 HH21 ARG 20 1HH2 ARG 20 -1.517 -12.506 -28.829 177 HH22 ARG 20 2HH2 ARG 20 -1.113 -13.113 -30.399 178 H HIS 21 H HIS 21 -5.063 -10.607 -25.274 179 HA HIS 21 HA HIS 21 -5.662 -12.611 -23.265 180 HB2 HIS 21 2HB HIS 21 -3.447 -12.099 -22.376 181 HB3 HIS 21 3HB HIS 21 -3.361 -12.363 -24.115 182 HD1 HIS 21 HD1 HIS 21 -1.197 -10.757 -22.581 183 HD2 HIS 21 HD2 HIS 21 -4.439 -9.069 -24.557 184 HE1 HIS 21 HE1 HIS 21 -0.511 -8.394 -23.102 185 H SER 22 H SER 22 -6.261 -9.324 -23.738 186 HA SER 22 HA SER 22 -5.984 -8.135 -21.277 187 HB2 SER 22 2HB SER 22 -7.021 -7.304 -23.595 188 HB3 SER 22 3HB SER 22 -8.529 -7.607 -22.732 189 HG SER 22 HG SER 22 -7.541 -5.437 -22.528 190 H ARG 23 H ARG 23 -8.182 -10.629 -22.215 191 HA ARG 23 HA ARG 23 -10.111 -10.269 -20.165 192 HB2 ARG 23 2HB ARG 23 -9.360 -12.604 -21.911 193 HB3 ARG 23 3HB ARG 23 -10.605 -12.735 -20.676 194 HG2 ARG 23 2HG ARG 23 -11.664 -10.693 -21.825 195 HG3 ARG 23 3HG ARG 23 -10.603 -11.095 -23.177 196 HD2 ARG 23 2HD ARG 23 -11.559 -13.447 -23.021 197 HD3 ARG 23 3HD ARG 23 -12.787 -12.762 -21.957 198 HE ARG 23 HE ARG 23 -12.728 -11.212 -24.264 199 HH11 ARG 23 1HH1 ARG 23 -13.481 -14.483 -23.339 200 HH12 ARG 23 2HH1 ARG 23 -14.641 -14.713 -24.605 201 HH21 ARG 23 1HH2 ARG 23 -14.254 -11.502 -25.935 202 HH22 ARG 23 2HH2 ARG 23 -15.079 -13.017 -26.082 203 H LEU 24 H LEU 24 -7.003 -11.831 -20.310 204 HA LEU 24 HA LEU 24 -7.404 -13.044 -17.675 205 HB2 LEU 24 2HB LEU 24 -4.829 -13.327 -19.103 206 HB3 LEU 24 3HB LEU 24 -5.740 -14.509 -18.166 207 HG LEU 24 HG LEU 24 -6.616 -13.628 -20.903 208 HD11 LEU 24 1HD1 LEU 24 -4.569 -14.482 -21.488 209 HD12 LEU 24 2HD1 LEU 24 -5.557 -15.943 -21.502 210 HD13 LEU 24 3HD1 LEU 24 -4.518 -15.595 -20.120 211 HD21 LEU 24 1HD2 LEU 24 -8.386 -14.767 -20.042 212 HD22 LEU 24 2HD2 LEU 24 -7.386 -15.716 -18.942 213 HD23 LEU 24 3HD2 LEU 24 -7.455 -16.134 -20.655 214 H GLN 25 H GLN 25 -6.111 -10.268 -19.106 215 HA GLN 25 HA GLN 25 -4.127 -9.812 -17.027 216 HB2 GLN 25 2HB GLN 25 -3.147 -8.677 -18.679 217 HB3 GLN 25 3HB GLN 25 -4.574 -8.847 -19.693 218 HG2 GLN 25 2HG GLN 25 -4.125 -6.535 -19.497 219 HG3 GLN 25 3HG GLN 25 -5.545 -6.872 -18.509 220 HE21 GLN 25 1HE2 GLN 25 -5.426 -5.366 -16.970 221 HE22 GLN 25 2HE2 GLN 25 -4.084 -5.135 -15.907 222 H ARG 26 H ARG 26 -7.285 -8.634 -18.034 223 HA ARG 26 HA ARG 26 -7.557 -6.374 -16.489 224 HB2 ARG 26 2HB ARG 26 -9.618 -6.451 -17.338 225 HB3 ARG 26 3HB ARG 26 -9.268 -8.058 -17.960 226 HG2 ARG 26 2HG ARG 26 -10.078 -9.042 -15.872 227 HG3 ARG 26 3HG ARG 26 -10.437 -7.427 -15.257 228 HD2 ARG 26 2HD ARG 26 -11.590 -8.088 -17.889 229 HD3 ARG 26 3HD ARG 26 -12.232 -8.997 -16.521 230 HE ARG 26 HE ARG 26 -12.307 -6.432 -15.658 231 HH11 ARG 26 1HH1 ARG 26 -13.486 -8.043 -18.510 232 HH12 ARG 26 2HH1 ARG 26 -14.830 -6.969 -18.720 233 HH21 ARG 26 1HH2 ARG 26 -14.072 -5.012 -15.924 234 HH22 ARG 26 2HH2 ARG 26 -15.161 -5.245 -17.249 Start of MODEL 18 1 H1 TYR 1 H TYR 1 3.101 -0.170 0.580 2 HA TYR 1 HA TYR 1 4.194 -0.573 -1.487 3 HB2 TYR 1 2HB TYR 1 1.509 -1.665 -2.351 4 HB3 TYR 1 3HB TYR 1 2.937 -1.560 -3.375 5 HD1 TYR 1 HD1 TYR 1 4.997 -2.887 -2.695 6 HD2 TYR 1 HD2 TYR 1 1.168 -3.519 -0.951 7 HE1 TYR 1 HE1 TYR 1 5.726 -5.103 -1.913 8 HE2 TYR 1 HE2 TYR 1 1.886 -5.735 -0.163 9 HH TYR 1 HH TYR 1 3.875 -6.965 0.314 10 H TYR 2 H TYR 2 4.574 1.208 -2.628 11 HA TYR 2 HA TYR 2 2.421 3.179 -2.890 12 HB2 TYR 2 2HB TYR 2 4.742 4.417 -3.729 13 HB3 TYR 2 3HB TYR 2 4.047 4.521 -2.115 14 HD1 TYR 2 HD1 TYR 2 5.211 3.686 -0.257 15 HD2 TYR 2 HD2 TYR 2 6.473 2.602 -4.173 16 HE1 TYR 2 HE1 TYR 2 7.236 2.657 0.687 17 HE2 TYR 2 HE2 TYR 2 8.500 1.569 -3.240 18 HH TYR 2 HH TYR 2 9.558 0.948 -1.371 19 H HIS 3 H HIS 3 4.805 1.392 -4.767 20 HA HIS 3 HA HIS 3 4.569 2.592 -7.236 21 HB2 HIS 3 2HB HIS 3 5.460 0.626 -8.170 22 HB3 HIS 3 3HB HIS 3 6.067 0.633 -6.517 23 HD1 HIS 3 HD1 HIS 3 3.809 -0.615 -4.974 24 HD2 HIS 3 HD2 HIS 3 4.999 -1.981 -8.713 25 HE1 HIS 3 HE1 HIS 3 3.024 -3.001 -5.099 26 H PHE 4 H PHE 4 2.239 0.717 -5.525 27 HA PHE 4 HA PHE 4 0.654 -0.233 -7.620 28 HB2 PHE 4 2HB PHE 4 0.480 -0.718 -5.099 29 HB3 PHE 4 3HB PHE 4 -0.487 0.751 -5.013 30 HD1 PHE 4 HD1 PHE 4 -0.344 -2.691 -6.248 31 HD2 PHE 4 HD2 PHE 4 -2.708 0.834 -5.930 32 HE1 PHE 4 HE1 PHE 4 -2.340 -3.976 -6.893 33 HE2 PHE 4 HE2 PHE 4 -4.709 -0.446 -6.573 34 HZ PHE 4 HZ PHE 4 -4.526 -2.855 -7.055 35 H TRP 5 H TRP 5 1.238 2.953 -6.608 36 HA TRP 5 HA TRP 5 -1.226 4.164 -7.287 37 HB2 TRP 5 2HB TRP 5 -0.097 6.239 -7.093 38 HB3 TRP 5 3HB TRP 5 0.670 5.173 -5.919 39 HD1 TRP 5 HD1 TRP 5 2.777 3.687 -7.642 40 HE1 TRP 5 HE1 TRP 5 4.758 4.948 -8.697 41 HE3 TRP 5 HE3 TRP 5 0.832 8.415 -7.627 42 HZ2 TRP 5 HZ2 TRP 5 5.410 7.596 -9.426 43 HZ3 TRP 5 HZ3 TRP 5 2.199 10.256 -8.520 44 HH2 TRP 5 HH2 TRP 5 4.441 9.853 -9.400 45 H HIS 6 H HIS 6 1.640 3.334 -9.140 46 HA HIS 6 HA HIS 6 0.327 4.366 -11.566 47 HB2 HIS 6 2HB HIS 6 2.626 5.266 -10.884 48 HB3 HIS 6 3HB HIS 6 3.253 3.681 -11.329 49 HD1 HIS 6 HD1 HIS 6 0.729 5.863 -13.157 50 HD2 HIS 6 HD2 HIS 6 4.457 4.115 -13.715 51 HE1 HIS 6 HE1 HIS 6 1.350 6.352 -15.544 52 H ARG 7 H ARG 7 2.037 1.617 -10.168 53 HA ARG 7 HA ARG 7 1.891 -0.012 -12.500 54 HB2 ARG 7 2HB ARG 7 2.221 -0.886 -9.625 55 HB3 ARG 7 3HB ARG 7 2.622 -1.822 -11.059 56 HG2 ARG 7 2HG ARG 7 3.978 0.711 -11.108 57 HG3 ARG 7 3HG ARG 7 4.302 -0.142 -9.597 58 HD2 ARG 7 2HD ARG 7 5.543 -1.704 -10.616 59 HD3 ARG 7 3HD ARG 7 4.408 -1.859 -11.956 60 HE ARG 7 HE ARG 7 5.643 0.521 -12.411 61 HH11 ARG 7 1HH1 ARG 7 6.748 -2.737 -11.881 62 HH12 ARG 7 2HH1 ARG 7 8.172 -2.550 -12.850 63 HH21 ARG 7 1HH2 ARG 7 7.514 0.780 -13.689 64 HH22 ARG 7 2HH2 ARG 7 8.608 -0.549 -13.877 65 H GLY 8 H GLY 8 0.248 -0.434 -9.355 66 HA2 GLY 8 2HA GLY 8 -1.629 -2.300 -10.239 67 HA3 GLY 8 3HA GLY 8 -1.830 -1.259 -8.838 68 H VAL 9 H VAL 9 -1.507 1.091 -10.785 69 HA VAL 9 HA VAL 9 -4.348 1.270 -11.412 70 HB VAL 9 HB VAL 9 -2.210 3.391 -11.650 71 HG11 VAL 9 1HG1 VAL 9 -4.996 3.279 -12.428 72 HG12 VAL 9 2HG1 VAL 9 -4.687 4.584 -11.281 73 HG13 VAL 9 3HG1 VAL 9 -3.773 4.497 -12.787 74 HG21 VAL 9 1HG2 VAL 9 -2.301 2.953 -9.369 75 HG22 VAL 9 2HG2 VAL 9 -3.462 4.266 -9.566 76 HG23 VAL 9 3HG2 VAL 9 -4.030 2.604 -9.404 77 H THR 10 H THR 10 -1.454 0.502 -12.975 78 HA THR 10 HA THR 10 -1.758 1.596 -15.517 79 HB THR 10 HB THR 10 0.204 0.210 -14.547 80 HG1 THR 10 HG1 THR 10 0.796 -0.357 -16.731 81 HG21 THR 10 1HG2 THR 10 -0.854 -2.091 -16.066 82 HG22 THR 10 2HG2 THR 10 -1.583 -1.809 -14.485 83 HG23 THR 10 3HG2 THR 10 0.158 -2.053 -14.622 84 H LYS 11 H LYS 11 -3.663 -0.731 -13.934 85 HA LYS 11 HA LYS 11 -4.539 -2.423 -15.921 86 HB2 LYS 11 2HB LYS 11 -5.867 -3.100 -14.262 87 HB3 LYS 11 3HB LYS 11 -5.387 -1.691 -13.326 88 HG2 LYS 11 2HG LYS 11 -7.217 -0.409 -14.290 89 HG3 LYS 11 3HG LYS 11 -7.689 -1.803 -15.265 90 HD2 LYS 11 2HD LYS 11 -8.284 -3.055 -13.328 91 HD3 LYS 11 3HD LYS 11 -7.557 -1.857 -12.255 92 HE2 LYS 11 2HE LYS 11 -9.247 -0.212 -13.218 93 HE3 LYS 11 3HE LYS 11 -10.062 -1.618 -13.901 94 HZ1 LYS 11 1HZ LYS 11 -9.485 -2.034 -11.158 95 HZ2 LYS 11 2HZ LYS 11 -10.980 -2.055 -11.948 96 HZ3 LYS 11 3HZ LYS 11 -10.357 -0.598 -11.356 97 H ARG 12 H ARG 12 -5.584 0.887 -15.246 98 HA ARG 12 HA ARG 12 -7.518 0.852 -17.395 99 HB2 ARG 12 2HB ARG 12 -7.671 3.341 -16.794 100 HB3 ARG 12 3HB ARG 12 -8.194 2.178 -15.583 101 HG2 ARG 12 2HG ARG 12 -6.571 2.752 -14.143 102 HG3 ARG 12 3HG ARG 12 -5.368 2.954 -15.418 103 HD2 ARG 12 2HD ARG 12 -6.017 5.050 -14.170 104 HD3 ARG 12 3HD ARG 12 -6.133 5.131 -15.927 105 HE ARG 12 HE ARG 12 -8.592 4.390 -14.635 106 HH11 ARG 12 1HH1 ARG 12 -6.589 7.037 -15.684 107 HH12 ARG 12 2HH1 ARG 12 -7.904 8.160 -15.791 108 HH21 ARG 12 1HH2 ARG 12 -10.331 5.859 -14.773 109 HH22 ARG 12 2HH2 ARG 12 -10.032 7.489 -15.272 110 H SER 13 H SER 13 -4.200 1.623 -16.981 111 HA SER 13 HA SER 13 -4.042 3.377 -19.273 112 HB2 SER 13 2HB SER 13 -2.338 2.670 -17.062 113 HB3 SER 13 3HB SER 13 -1.455 2.486 -18.577 114 HG SER 13 HG SER 13 -2.992 4.794 -18.104 115 H LEU 14 H LEU 14 -3.948 0.016 -18.681 116 HA LEU 14 HA LEU 14 -2.588 -0.529 -21.219 117 HB2 LEU 14 2HB LEU 14 -2.487 -2.839 -20.476 118 HB3 LEU 14 3HB LEU 14 -1.793 -1.754 -19.274 119 HG LEU 14 HG LEU 14 -4.255 -1.946 -18.268 120 HD11 LEU 14 1HD1 LEU 14 -4.670 -3.580 -20.298 121 HD12 LEU 14 2HD1 LEU 14 -5.386 -3.875 -18.714 122 HD13 LEU 14 3HD1 LEU 14 -3.933 -4.748 -19.200 123 HD21 LEU 14 1HD2 LEU 14 -2.681 -2.503 -16.747 124 HD22 LEU 14 2HD2 LEU 14 -1.756 -3.473 -17.893 125 HD23 LEU 14 3HD2 LEU 14 -3.202 -4.142 -17.135 126 H SER 15 H SER 15 -5.677 -0.768 -19.617 127 HA SER 15 HA SER 15 -7.195 -2.526 -20.868 128 HB2 SER 15 2HB SER 15 -8.719 -1.241 -19.834 129 HB3 SER 15 3HB SER 15 -7.670 0.174 -19.918 130 HG SER 15 HG SER 15 -9.367 0.718 -21.156 131 HA PRO 16 HA PRO 16 -7.551 -0.042 -25.001 132 HB2 PRO 16 2HB PRO 16 -5.856 2.051 -25.339 133 HB3 PRO 16 3HB PRO 16 -7.455 2.218 -24.604 134 HG2 PRO 16 2HG PRO 16 -4.776 2.005 -23.284 135 HG3 PRO 16 3HG PRO 16 -6.132 3.081 -22.897 136 HD2 PRO 16 2HD PRO 16 -5.617 0.823 -21.493 137 HD3 PRO 16 3HD PRO 16 -7.263 1.444 -21.734 138 H HIS 17 H HIS 17 -6.042 -2.228 -24.562 139 HA HIS 17 HA HIS 17 -3.843 -1.876 -26.470 140 HB2 HIS 17 2HB HIS 17 -2.300 -3.126 -25.182 141 HB3 HIS 17 3HB HIS 17 -3.010 -1.968 -24.062 142 HD1 HIS 17 HD1 HIS 17 -1.700 -4.763 -23.288 143 HD2 HIS 17 HD2 HIS 17 -5.761 -3.942 -23.585 144 HE1 HIS 17 HE1 HIS 17 -2.839 -6.477 -21.844 145 H ARG 18 H ARG 18 -2.942 -4.468 -26.570 146 HA ARG 18 HA ARG 18 -4.603 -5.708 -28.354 147 HB2 ARG 18 2HB ARG 18 -2.420 -6.683 -26.573 148 HB3 ARG 18 3HB ARG 18 -3.398 -7.880 -27.411 149 HG2 ARG 18 2HG ARG 18 -2.870 -6.622 -29.542 150 HG3 ARG 18 3HG ARG 18 -1.667 -5.737 -28.601 151 HD2 ARG 18 2HD ARG 18 -0.294 -7.400 -29.238 152 HD3 ARG 18 3HD ARG 18 -1.066 -8.288 -27.925 153 HE ARG 18 HE ARG 18 -2.660 -8.752 -30.090 154 HH11 ARG 18 1HH1 ARG 18 0.725 -9.173 -29.391 155 HH12 ARG 18 2HH1 ARG 18 0.907 -10.535 -30.445 156 HH21 ARG 18 1HH2 ARG 18 -2.433 -10.545 -31.481 157 HH22 ARG 18 2HH2 ARG 18 -0.889 -11.315 -31.635 158 HA PRO 19 HA PRO 19 -7.930 -6.815 -25.517 159 HB2 PRO 19 2HB PRO 19 -9.705 -7.405 -27.485 160 HB3 PRO 19 3HB PRO 19 -9.366 -5.751 -26.962 161 HG2 PRO 19 2HG PRO 19 -8.302 -7.246 -29.327 162 HG3 PRO 19 3HG PRO 19 -8.872 -5.570 -29.227 163 HD2 PRO 19 2HD PRO 19 -6.243 -6.219 -29.204 164 HD3 PRO 19 3HD PRO 19 -6.888 -4.817 -28.327 165 H ARG 20 H ARG 20 -5.989 -8.639 -27.512 166 HA ARG 20 HA ARG 20 -7.371 -11.069 -27.745 167 HB2 ARG 20 2HB ARG 20 -5.493 -11.061 -29.061 168 HB3 ARG 20 3HB ARG 20 -4.520 -10.229 -27.855 169 HG2 ARG 20 2HG ARG 20 -3.767 -12.527 -28.242 170 HG3 ARG 20 3HG ARG 20 -4.296 -12.269 -26.578 171 HD2 ARG 20 2HD ARG 20 -6.532 -13.101 -28.140 172 HD3 ARG 20 3HD ARG 20 -5.194 -14.212 -28.428 173 HE ARG 20 HE ARG 20 -5.440 -13.759 -25.666 174 HH11 ARG 20 1HH1 ARG 20 -7.105 -15.326 -28.291 175 HH12 ARG 20 2HH1 ARG 20 -7.839 -16.527 -27.281 176 HH21 ARG 20 1HH2 ARG 20 -6.400 -15.335 -24.326 177 HH22 ARG 20 2HH2 ARG 20 -7.438 -16.531 -25.026 178 H HIS 21 H HIS 21 -4.711 -10.371 -25.469 179 HA HIS 21 HA HIS 21 -5.666 -12.482 -23.713 180 HB2 HIS 21 2HB HIS 21 -3.601 -12.112 -22.466 181 HB3 HIS 21 3HB HIS 21 -3.253 -12.282 -24.184 182 HD1 HIS 21 HD1 HIS 21 -1.292 -10.861 -22.258 183 HD2 HIS 21 HD2 HIS 21 -4.153 -8.921 -24.562 184 HE1 HIS 21 HE1 HIS 21 -0.461 -8.502 -22.516 185 H SER 22 H SER 22 -6.074 -9.151 -24.072 186 HA SER 22 HA SER 22 -6.143 -8.102 -21.538 187 HB2 SER 22 2HB SER 22 -6.812 -7.128 -23.941 188 HB3 SER 22 3HB SER 22 -8.434 -7.409 -23.308 189 HG SER 22 HG SER 22 -7.777 -5.345 -22.737 190 H ARG 23 H ARG 23 -8.250 -10.463 -22.929 191 HA ARG 23 HA ARG 23 -10.476 -10.153 -21.225 192 HB2 ARG 23 2HB ARG 23 -9.429 -12.542 -22.745 193 HB3 ARG 23 3HB ARG 23 -10.946 -12.555 -21.855 194 HG2 ARG 23 2HG ARG 23 -11.828 -10.800 -23.268 195 HG3 ARG 23 3HG ARG 23 -10.289 -10.688 -24.124 196 HD2 ARG 23 2HD ARG 23 -10.701 -13.253 -24.527 197 HD3 ARG 23 3HD ARG 23 -12.382 -12.807 -24.237 198 HE ARG 23 HE ARG 23 -11.050 -11.135 -26.161 199 HH11 ARG 23 1HH1 ARG 23 -12.844 -14.078 -25.672 200 HH12 ARG 23 2HH1 ARG 23 -13.407 -14.161 -27.308 201 HH21 ARG 23 1HH2 ARG 23 -11.785 -11.232 -28.318 202 HH22 ARG 23 2HH2 ARG 23 -12.804 -12.542 -28.813 203 H LEU 24 H LEU 24 -7.401 -11.755 -20.840 204 HA LEU 24 HA LEU 24 -8.261 -12.958 -18.315 205 HB2 LEU 24 2HB LEU 24 -5.482 -13.271 -19.279 206 HB3 LEU 24 3HB LEU 24 -6.555 -14.442 -18.516 207 HG LEU 24 HG LEU 24 -6.931 -13.548 -21.362 208 HD11 LEU 24 1HD1 LEU 24 -5.032 -15.546 -20.229 209 HD12 LEU 24 2HD1 LEU 24 -4.828 -14.438 -21.585 210 HD13 LEU 24 3HD1 LEU 24 -5.822 -15.883 -21.770 211 HD21 LEU 24 1HD2 LEU 24 -7.687 -16.222 -20.886 212 HD22 LEU 24 2HD2 LEU 24 -8.728 -14.840 -21.224 213 HD23 LEU 24 3HD2 LEU 24 -8.333 -15.260 -19.556 214 H GLN 25 H GLN 25 -6.717 -10.193 -19.491 215 HA GLN 25 HA GLN 25 -5.098 -9.764 -17.115 216 HB2 GLN 25 2HB GLN 25 -3.870 -8.564 -18.536 217 HB3 GLN 25 3HB GLN 25 -5.067 -8.809 -19.801 218 HG2 GLN 25 2HG GLN 25 -4.756 -6.478 -19.580 219 HG3 GLN 25 3HG GLN 25 -6.322 -6.857 -18.865 220 HE21 GLN 25 1HE2 GLN 25 -6.594 -5.410 -17.309 221 HE22 GLN 25 2HE2 GLN 25 -5.468 -5.072 -16.043 222 H ARG 26 H ARG 26 -8.035 -8.525 -18.615 223 HA ARG 26 HA ARG 26 -8.518 -6.311 -17.024 224 HB2 ARG 26 2HB ARG 26 -9.957 -7.840 -18.913 225 HB3 ARG 26 3HB ARG 26 -10.983 -7.711 -17.491 226 HG2 ARG 26 2HG ARG 26 -9.661 -5.273 -18.592 227 HG3 ARG 26 3HG ARG 26 -11.117 -5.914 -19.357 228 HD2 ARG 26 2HD ARG 26 -11.693 -5.923 -16.639 229 HD3 ARG 26 3HD ARG 26 -10.821 -4.413 -16.899 230 HE ARG 26 HE ARG 26 -13.470 -5.018 -17.740 231 HH11 ARG 26 1HH1 ARG 26 -10.602 -3.255 -18.627 232 HH12 ARG 26 2HH1 ARG 26 -11.460 -2.072 -19.558 233 HH21 ARG 26 1HH2 ARG 26 -14.610 -3.467 -18.963 234 HH22 ARG 26 2HH2 ARG 26 -13.739 -2.193 -19.748 Start of MODEL 19 1 H1 TYR 1 H TYR 1 4.035 -2.468 -2.377 2 HA TYR 1 HA TYR 1 2.101 -1.163 -1.344 3 HB2 TYR 1 2HB TYR 1 4.982 -0.403 -0.897 4 HB3 TYR 1 3HB TYR 1 3.679 0.293 0.060 5 HD1 TYR 1 HD1 TYR 1 6.020 -2.314 -0.118 6 HD2 TYR 1 HD2 TYR 1 2.038 -1.485 1.132 7 HE1 TYR 1 HE1 TYR 1 6.091 -4.262 1.382 8 HE2 TYR 1 HE2 TYR 1 2.099 -3.430 2.637 9 HH TYR 1 HH TYR 1 5.038 -5.200 3.235 10 H TYR 2 H TYR 2 4.646 0.828 -2.860 11 HA TYR 2 HA TYR 2 2.699 3.000 -3.149 12 HB2 TYR 2 2HB TYR 2 5.129 3.984 -4.019 13 HB3 TYR 2 3HB TYR 2 4.455 4.187 -2.406 14 HD1 TYR 2 HD1 TYR 2 5.534 3.269 -0.534 15 HD2 TYR 2 HD2 TYR 2 6.670 2.001 -4.433 16 HE1 TYR 2 HE1 TYR 2 7.450 2.060 0.424 17 HE2 TYR 2 HE2 TYR 2 8.588 0.787 -3.486 18 HH TYR 2 HH TYR 2 9.884 1.301 -0.678 19 H HIS 3 H HIS 3 4.883 0.952 -5.003 20 HA HIS 3 HA HIS 3 4.754 2.127 -7.492 21 HB2 HIS 3 2HB HIS 3 5.442 0.068 -8.395 22 HB3 HIS 3 3HB HIS 3 6.055 0.042 -6.744 23 HD1 HIS 3 HD1 HIS 3 4.814 -2.261 -8.933 24 HD2 HIS 3 HD2 HIS 3 3.600 -1.174 -5.111 25 HE1 HIS 3 HE1 HIS 3 3.513 -4.226 -8.057 26 H PHE 4 H PHE 4 2.258 0.524 -5.739 27 HA PHE 4 HA PHE 4 0.577 -0.303 -7.810 28 HB2 PHE 4 2HB PHE 4 0.450 -0.460 -5.122 29 HB3 PHE 4 3HB PHE 4 -0.709 0.836 -5.394 30 HD1 PHE 4 HD1 PHE 4 -2.904 0.282 -5.788 31 HD2 PHE 4 HD2 PHE 4 0.137 -2.563 -6.671 32 HE1 PHE 4 HE1 PHE 4 -4.628 -1.379 -6.357 33 HE2 PHE 4 HE2 PHE 4 -1.582 -4.228 -7.241 34 HZ PHE 4 HZ PHE 4 -3.968 -3.637 -7.086 35 H TRP 5 H TRP 5 1.479 2.827 -6.859 36 HA TRP 5 HA TRP 5 -0.858 4.264 -7.551 37 HB2 TRP 5 2HB TRP 5 0.473 6.221 -7.401 38 HB3 TRP 5 3HB TRP 5 1.136 5.105 -6.210 39 HD1 TRP 5 HD1 TRP 5 3.076 3.386 -7.912 40 HE1 TRP 5 HE1 TRP 5 5.167 4.423 -8.996 41 HE3 TRP 5 HE3 TRP 5 1.612 8.283 -7.979 42 HZ2 TRP 5 HZ2 TRP 5 6.076 6.979 -9.776 43 HZ3 TRP 5 HZ3 TRP 5 3.151 9.962 -8.910 44 HH2 TRP 5 HH2 TRP 5 5.337 9.321 -9.789 45 H HIS 6 H HIS 6 1.902 3.122 -9.400 46 HA HIS 6 HA HIS 6 0.684 4.236 -11.839 47 HB2 HIS 6 2HB HIS 6 3.113 4.838 -11.108 48 HB3 HIS 6 3HB HIS 6 3.510 3.232 -11.711 49 HD1 HIS 6 HD1 HIS 6 1.253 5.910 -13.202 50 HD2 HIS 6 HD2 HIS 6 4.625 3.669 -14.134 51 HE1 HIS 6 HE1 HIS 6 1.825 6.511 -15.576 52 H ARG 7 H ARG 7 2.116 1.354 -10.396 53 HA ARG 7 HA ARG 7 1.797 -0.293 -12.697 54 HB2 ARG 7 2HB ARG 7 2.052 -1.141 -9.807 55 HB3 ARG 7 3HB ARG 7 2.346 -2.142 -11.223 56 HG2 ARG 7 2HG ARG 7 3.966 0.195 -11.401 57 HG3 ARG 7 3HG ARG 7 4.175 -0.533 -9.808 58 HD2 ARG 7 2HD ARG 7 5.778 -1.594 -11.135 59 HD3 ARG 7 3HD ARG 7 4.446 -2.747 -11.063 60 HE ARG 7 HE ARG 7 4.027 -1.203 -13.318 61 HH11 ARG 7 1HH1 ARG 7 6.458 -3.390 -12.122 62 HH12 ARG 7 2HH1 ARG 7 6.944 -3.919 -13.698 63 HH21 ARG 7 1HH2 ARG 7 4.658 -1.892 -15.399 64 HH22 ARG 7 2HH2 ARG 7 5.920 -3.066 -15.562 65 H GLY 8 H GLY 8 0.135 -0.496 -9.540 66 HA2 GLY 8 2HA GLY 8 -1.924 -2.177 -10.387 67 HA3 GLY 8 3HA GLY 8 -2.012 -1.099 -9.002 68 H VAL 9 H VAL 9 -1.466 1.177 -10.986 69 HA VAL 9 HA VAL 9 -4.277 1.628 -11.609 70 HB VAL 9 HB VAL 9 -1.941 3.524 -11.883 71 HG11 VAL 9 1HG1 VAL 9 -4.723 3.675 -12.657 72 HG12 VAL 9 2HG1 VAL 9 -4.294 4.954 -11.519 73 HG13 VAL 9 3HG1 VAL 9 -3.391 4.770 -13.023 74 HG21 VAL 9 1HG2 VAL 9 -3.100 4.545 -9.809 75 HG22 VAL 9 2HG2 VAL 9 -3.814 2.943 -9.618 76 HG23 VAL 9 3HG2 VAL 9 -2.061 3.136 -9.595 77 H THR 10 H THR 10 -1.476 0.558 -13.166 78 HA THR 10 HA THR 10 -1.744 1.644 -15.734 79 HB THR 10 HB THR 10 0.167 0.188 -14.732 80 HG1 THR 10 HG1 THR 10 0.533 0.890 -16.752 81 HG21 THR 10 1HG2 THR 10 0.042 -2.079 -14.847 82 HG22 THR 10 2HG2 THR 10 -1.022 -2.058 -16.254 83 HG23 THR 10 3HG2 THR 10 -1.679 -1.755 -14.646 84 H LYS 11 H LYS 11 -3.765 -0.491 -14.071 85 HA LYS 11 HA LYS 11 -4.719 -2.251 -15.957 86 HB2 LYS 11 2HB LYS 11 -6.109 -2.736 -14.281 87 HB3 LYS 11 3HB LYS 11 -5.553 -1.301 -13.430 88 HG2 LYS 11 2HG LYS 11 -7.288 0.026 -14.504 89 HG3 LYS 11 3HG LYS 11 -7.835 -1.397 -15.395 90 HD2 LYS 11 2HD LYS 11 -8.531 -2.481 -13.392 91 HD3 LYS 11 3HD LYS 11 -7.742 -1.264 -12.386 92 HE2 LYS 11 2HE LYS 11 -9.945 -0.561 -14.303 93 HE3 LYS 11 3HE LYS 11 -10.280 -1.112 -12.663 94 HZ1 LYS 11 1HZ LYS 11 -9.671 1.460 -13.482 95 HZ2 LYS 11 2HZ LYS 11 -8.318 0.921 -12.622 96 HZ3 LYS 11 3HZ LYS 11 -9.845 0.903 -11.894 97 H ARG 12 H ARG 12 -5.574 1.152 -15.516 98 HA ARG 12 HA ARG 12 -7.469 1.085 -17.703 99 HB2 ARG 12 2HB ARG 12 -7.552 3.589 -17.253 100 HB3 ARG 12 3HB ARG 12 -8.086 2.538 -15.948 101 HG2 ARG 12 2HG ARG 12 -6.574 3.381 -14.568 102 HG3 ARG 12 3HG ARG 12 -5.271 3.066 -15.717 103 HD2 ARG 12 2HD ARG 12 -5.439 5.447 -15.150 104 HD3 ARG 12 3HD ARG 12 -5.743 5.153 -16.862 105 HE ARG 12 HE ARG 12 -8.162 5.186 -15.368 106 HH11 ARG 12 1HH1 ARG 12 -5.723 7.246 -16.757 107 HH12 ARG 12 2HH1 ARG 12 -6.787 8.601 -16.942 108 HH21 ARG 12 1HH2 ARG 12 -9.573 6.963 -15.607 109 HH22 ARG 12 2HH2 ARG 12 -8.976 8.439 -16.287 110 H SER 13 H SER 13 -4.125 1.679 -17.263 111 HA SER 13 HA SER 13 -3.822 3.299 -19.641 112 HB2 SER 13 2HB SER 13 -2.251 3.832 -17.971 113 HB3 SER 13 3HB SER 13 -1.904 2.137 -17.631 114 HG SER 13 HG SER 13 -0.219 2.920 -18.836 115 H LEU 14 H LEU 14 -3.942 -0.021 -18.868 116 HA LEU 14 HA LEU 14 -2.553 -0.787 -21.332 117 HB2 LEU 14 2HB LEU 14 -2.621 -3.055 -20.468 118 HB3 LEU 14 3HB LEU 14 -1.900 -1.953 -19.296 119 HG LEU 14 HG LEU 14 -4.393 -1.938 -18.363 120 HD11 LEU 14 1HD1 LEU 14 -4.288 -4.799 -19.095 121 HD12 LEU 14 2HD1 LEU 14 -4.800 -3.675 -20.353 122 HD13 LEU 14 3HD1 LEU 14 -5.674 -3.744 -18.823 123 HD21 LEU 14 1HD2 LEU 14 -2.884 -2.531 -16.783 124 HD22 LEU 14 2HD2 LEU 14 -2.033 -3.645 -17.852 125 HD23 LEU 14 3HD2 LEU 14 -3.548 -4.136 -17.092 126 H SER 15 H SER 15 -5.697 -0.737 -19.822 127 HA SER 15 HA SER 15 -7.293 -2.459 -21.025 128 HB2 SER 15 2HB SER 15 -8.755 -1.018 -20.115 129 HB3 SER 15 3HB SER 15 -7.611 0.317 -20.244 130 HG SER 15 HG SER 15 -9.119 0.955 -21.617 131 HA PRO 16 HA PRO 16 -7.357 -0.203 -25.300 132 HB2 PRO 16 2HB PRO 16 -5.518 1.754 -25.697 133 HB3 PRO 16 3HB PRO 16 -7.123 2.067 -25.027 134 HG2 PRO 16 2HG PRO 16 -4.506 1.758 -23.608 135 HG3 PRO 16 3HG PRO 16 -5.798 2.940 -23.327 136 HD2 PRO 16 2HD PRO 16 -5.476 0.739 -21.783 137 HD3 PRO 16 3HD PRO 16 -7.069 1.449 -22.113 138 H HIS 17 H HIS 17 -6.007 -2.451 -24.685 139 HA HIS 17 HA HIS 17 -3.733 -2.352 -26.534 140 HB2 HIS 17 2HB HIS 17 -2.318 -3.625 -25.126 141 HB3 HIS 17 3HB HIS 17 -2.984 -2.360 -24.097 142 HD1 HIS 17 HD1 HIS 17 -1.887 -5.182 -23.121 143 HD2 HIS 17 HD2 HIS 17 -5.874 -4.123 -23.611 144 HE1 HIS 17 HE1 HIS 17 -3.183 -6.734 -21.626 145 H ARG 18 H ARG 18 -3.005 -5.001 -26.456 146 HA ARG 18 HA ARG 18 -4.689 -6.230 -28.227 147 HB2 ARG 18 2HB ARG 18 -2.553 -7.153 -26.407 148 HB3 ARG 18 3HB ARG 18 -3.649 -8.403 -26.981 149 HG2 ARG 18 2HG ARG 18 -2.589 -8.482 -28.919 150 HG3 ARG 18 3HG ARG 18 -2.886 -6.762 -29.184 151 HD2 ARG 18 2HD ARG 18 -0.896 -6.413 -27.571 152 HD3 ARG 18 3HD ARG 18 -0.524 -8.101 -27.919 153 HE ARG 18 HE ARG 18 -0.913 -6.534 -30.284 154 HH11 ARG 18 1HH1 ARG 18 1.382 -7.439 -27.828 155 HH12 ARG 18 2HH1 ARG 18 2.766 -7.141 -28.827 156 HH21 ARG 18 1HH2 ARG 18 0.901 -6.138 -31.609 157 HH22 ARG 18 2HH2 ARG 18 2.491 -6.400 -30.977 158 HA PRO 19 HA PRO 19 -8.168 -6.956 -25.450 159 HB2 PRO 19 2HB PRO 19 -9.916 -7.544 -27.441 160 HB3 PRO 19 3HB PRO 19 -9.485 -5.888 -27.000 161 HG2 PRO 19 2HG PRO 19 -8.449 -7.582 -29.240 162 HG3 PRO 19 3HG PRO 19 -8.910 -5.870 -29.253 163 HD2 PRO 19 2HD PRO 19 -6.332 -6.683 -29.104 164 HD3 PRO 19 3HD PRO 19 -6.910 -5.195 -28.328 165 H ARG 20 H ARG 20 -6.299 -9.013 -27.289 166 HA ARG 20 HA ARG 20 -7.810 -11.358 -27.456 167 HB2 ARG 20 2HB ARG 20 -4.909 -11.576 -26.833 168 HB3 ARG 20 3HB ARG 20 -5.860 -12.403 -28.059 169 HG2 ARG 20 2HG ARG 20 -5.996 -10.099 -29.198 170 HG3 ARG 20 3HG ARG 20 -4.649 -9.670 -28.142 171 HD2 ARG 20 2HD ARG 20 -4.655 -12.070 -29.963 172 HD3 ARG 20 3HD ARG 20 -3.997 -10.499 -30.419 173 HE ARG 20 HE ARG 20 -2.728 -11.078 -28.090 174 HH11 ARG 20 1HH1 ARG 20 -3.149 -12.769 -31.103 175 HH12 ARG 20 2HH1 ARG 20 -1.637 -13.608 -30.994 176 HH21 ARG 20 1HH2 ARG 20 -0.735 -12.176 -27.934 177 HH22 ARG 20 2HH2 ARG 20 -0.265 -13.270 -29.190 178 H HIS 21 H HIS 21 -5.222 -10.775 -25.072 179 HA HIS 21 HA HIS 21 -6.439 -12.697 -23.272 180 HB2 HIS 21 2HB HIS 21 -4.433 -12.384 -21.908 181 HB3 HIS 21 3HB HIS 21 -3.998 -12.689 -23.587 182 HD1 HIS 21 HD1 HIS 21 -2.053 -11.285 -21.638 183 HD2 HIS 21 HD2 HIS 21 -4.636 -9.303 -24.219 184 HE1 HIS 21 HE1 HIS 21 -1.042 -9.008 -21.984 185 H SER 22 H SER 22 -6.543 -9.351 -23.797 186 HA SER 22 HA SER 22 -6.721 -8.196 -21.318 187 HB2 SER 22 2HB SER 22 -7.150 -7.298 -23.821 188 HB3 SER 22 3HB SER 22 -8.817 -7.372 -23.251 189 HG SER 22 HG SER 22 -8.403 -5.568 -22.279 190 H ARG 23 H ARG 23 -8.855 -10.490 -22.735 191 HA ARG 23 HA ARG 23 -11.219 -9.932 -21.322 192 HB2 ARG 23 2HB ARG 23 -10.098 -12.316 -22.719 193 HB3 ARG 23 3HB ARG 23 -11.476 -12.555 -21.653 194 HG2 ARG 23 2HG ARG 23 -11.842 -10.302 -23.446 195 HG3 ARG 23 3HG ARG 23 -11.568 -11.820 -24.303 196 HD2 ARG 23 2HD ARG 23 -13.457 -11.885 -22.025 197 HD3 ARG 23 3HD ARG 23 -13.984 -11.027 -23.472 198 HE ARG 23 HE ARG 23 -13.727 -13.854 -23.147 199 HH11 ARG 23 1HH1 ARG 23 -13.563 -11.256 -25.459 200 HH12 ARG 23 2HH1 ARG 23 -13.952 -12.264 -26.814 201 HH21 ARG 23 1HH2 ARG 23 -14.239 -15.191 -24.923 202 HH22 ARG 23 2HH2 ARG 23 -14.337 -14.501 -26.508 203 H LEU 24 H LEU 24 -8.305 -11.650 -20.434 204 HA LEU 24 HA LEU 24 -9.500 -12.474 -17.891 205 HB2 LEU 24 2HB LEU 24 -7.685 -13.949 -17.624 206 HB3 LEU 24 3HB LEU 24 -8.178 -14.077 -19.311 207 HG LEU 24 HG LEU 24 -6.259 -12.375 -19.732 208 HD11 LEU 24 1HD1 LEU 24 -5.809 -13.218 -16.926 209 HD12 LEU 24 2HD1 LEU 24 -5.434 -11.693 -17.728 210 HD13 LEU 24 3HD1 LEU 24 -4.401 -13.099 -17.981 211 HD21 LEU 24 1HD2 LEU 24 -4.709 -14.619 -19.284 212 HD22 LEU 24 2HD2 LEU 24 -5.621 -14.253 -20.748 213 HD23 LEU 24 3HD2 LEU 24 -6.336 -15.267 -19.494 214 H GLN 25 H GLN 25 -7.663 -9.980 -19.204 215 HA GLN 25 HA GLN 25 -6.201 -9.399 -16.758 216 HB2 GLN 25 2HB GLN 25 -4.776 -8.510 -18.226 217 HB3 GLN 25 3HB GLN 25 -5.937 -8.707 -19.533 218 HG2 GLN 25 2HG GLN 25 -5.359 -6.415 -19.444 219 HG3 GLN 25 3HG GLN 25 -6.994 -6.565 -18.804 220 HE21 GLN 25 1HE2 GLN 25 -7.127 -4.919 -17.419 221 HE22 GLN 25 2HE2 GLN 25 -6.058 -4.649 -16.089 222 H ARG 26 H ARG 26 -8.929 -8.169 -18.610 223 HA ARG 26 HA ARG 26 -9.379 -5.746 -17.384 224 HB2 ARG 26 2HB ARG 26 -11.167 -5.793 -18.717 225 HB3 ARG 26 3HB ARG 26 -10.817 -7.477 -19.081 226 HG2 ARG 26 2HG ARG 26 -12.194 -8.178 -17.192 227 HG3 ARG 26 3HG ARG 26 -12.540 -6.488 -16.819 228 HD2 ARG 26 2HD ARG 26 -14.348 -6.785 -18.112 229 HD3 ARG 26 3HD ARG 26 -13.216 -6.620 -19.454 230 HE ARG 26 HE ARG 26 -13.451 -8.861 -19.895 231 HH11 ARG 26 1HH1 ARG 26 -14.834 -8.133 -16.784 232 HH12 ARG 26 2HH1 ARG 26 -15.570 -9.691 -16.601 233 HH21 ARG 26 1HH2 ARG 26 -14.416 -10.916 -19.666 234 HH22 ARG 26 2HH2 ARG 26 -15.331 -11.273 -18.241 Start of MODEL 20 1 H1 TYR 1 H TYR 1 3.475 -2.538 -2.344 2 HA TYR 1 HA TYR 1 2.256 -0.981 -1.006 3 HB2 TYR 1 2HB TYR 1 5.155 -0.138 -1.180 4 HB3 TYR 1 3HB TYR 1 4.047 0.377 0.086 5 HD1 TYR 1 HD1 TYR 1 2.873 -1.554 1.411 6 HD2 TYR 1 HD2 TYR 1 6.446 -2.034 -0.848 7 HE1 TYR 1 HE1 TYR 1 3.420 -3.566 2.715 8 HE2 TYR 1 HE2 TYR 1 7.002 -4.048 0.449 9 HH TYR 1 HH TYR 1 4.810 -5.663 2.368 10 H TYR 2 H TYR 2 4.622 1.054 -2.723 11 HA TYR 2 HA TYR 2 2.543 3.098 -3.021 12 HB2 TYR 2 2HB TYR 2 4.908 4.232 -3.886 13 HB3 TYR 2 3HB TYR 2 4.219 4.394 -2.275 14 HD1 TYR 2 HD1 TYR 2 6.569 2.346 -4.295 15 HD2 TYR 2 HD2 TYR 2 5.351 3.550 -0.400 16 HE1 TYR 2 HE1 TYR 2 8.559 1.258 -3.343 17 HE2 TYR 2 HE2 TYR 2 7.337 2.466 0.563 18 HH TYR 2 HH TYR 2 9.626 0.679 -1.477 19 H HIS 3 H HIS 3 4.856 1.187 -4.865 20 HA HIS 3 HA HIS 3 4.661 2.347 -7.356 21 HB2 HIS 3 2HB HIS 3 5.490 0.340 -8.249 22 HB3 HIS 3 3HB HIS 3 6.078 0.337 -6.589 23 HD1 HIS 3 HD1 HIS 3 3.783 -0.814 -5.048 24 HD2 HIS 3 HD2 HIS 3 4.897 -2.238 -8.788 25 HE1 HIS 3 HE1 HIS 3 2.894 -3.163 -5.165 26 H PHE 4 H PHE 4 2.264 0.594 -5.607 27 HA PHE 4 HA PHE 4 0.642 -0.337 -7.681 28 HB2 PHE 4 2HB PHE 4 0.520 -0.438 -4.966 29 HB3 PHE 4 3HB PHE 4 -0.768 0.712 -5.310 30 HD1 PHE 4 HD1 PHE 4 -2.873 -0.142 -5.578 31 HD2 PHE 4 HD2 PHE 4 0.474 -2.566 -6.596 32 HE1 PHE 4 HE1 PHE 4 -4.390 -2.001 -6.123 33 HE2 PHE 4 HE2 PHE 4 -1.037 -4.429 -7.143 34 HZ PHE 4 HZ PHE 4 -3.472 -4.148 -6.907 35 H TRP 5 H TRP 5 1.347 2.845 -6.734 36 HA TRP 5 HA TRP 5 -1.071 4.134 -7.437 37 HB2 TRP 5 2HB TRP 5 0.136 6.169 -7.285 38 HB3 TRP 5 3HB TRP 5 0.863 5.098 -6.090 39 HD1 TRP 5 HD1 TRP 5 2.912 3.500 -7.783 40 HE1 TRP 5 HE1 TRP 5 4.937 4.663 -8.864 41 HE3 TRP 5 HE3 TRP 5 1.145 8.297 -7.865 42 HZ2 TRP 5 HZ2 TRP 5 5.687 7.269 -9.647 43 HZ3 TRP 5 HZ3 TRP 5 2.579 10.066 -8.797 44 HH2 TRP 5 HH2 TRP 5 4.803 9.561 -9.668 45 H HIS 6 H HIS 6 1.761 3.162 -9.274 46 HA HIS 6 HA HIS 6 0.484 4.192 -11.719 47 HB2 HIS 6 2HB HIS 6 3.018 4.694 -10.819 48 HB3 HIS 6 3HB HIS 6 3.293 3.335 -11.906 49 HD1 HIS 6 HD1 HIS 6 1.926 6.854 -11.910 50 HD2 HIS 6 HD2 HIS 6 3.210 3.944 -14.583 51 HE1 HIS 6 HE1 HIS 6 2.021 7.994 -14.150 52 H ARG 7 H ARG 7 2.089 1.410 -10.264 53 HA ARG 7 HA ARG 7 1.884 -0.260 -12.563 54 HB2 ARG 7 2HB ARG 7 2.177 -1.087 -9.670 55 HB3 ARG 7 3HB ARG 7 2.545 -2.066 -11.084 56 HG2 ARG 7 2HG ARG 7 4.008 0.377 -11.243 57 HG3 ARG 7 3HG ARG 7 4.259 -0.351 -9.655 58 HD2 ARG 7 2HD ARG 7 4.692 -2.528 -10.913 59 HD3 ARG 7 3HD ARG 7 4.803 -1.532 -12.363 60 HE ARG 7 HE ARG 7 6.751 -1.763 -10.268 61 HH11 ARG 7 1HH1 ARG 7 5.509 0.283 -12.796 62 HH12 ARG 7 2HH1 ARG 7 6.988 1.165 -12.988 63 HH21 ARG 7 1HH2 ARG 7 8.704 -0.610 -10.511 64 HH22 ARG 7 2HH2 ARG 7 8.805 0.655 -11.689 65 H GLY 8 H GLY 8 0.223 -0.558 -9.413 66 HA2 GLY 8 2HA GLY 8 -1.722 -2.367 -10.266 67 HA3 GLY 8 3HA GLY 8 -1.884 -1.295 -8.882 68 H VAL 9 H VAL 9 -1.473 1.009 -10.866 69 HA VAL 9 HA VAL 9 -4.304 1.283 -11.501 70 HB VAL 9 HB VAL 9 -2.088 3.319 -11.768 71 HG11 VAL 9 1HG1 VAL 9 -4.519 4.609 -11.423 72 HG12 VAL 9 2HG1 VAL 9 -3.608 4.463 -12.928 73 HG13 VAL 9 3HG1 VAL 9 -4.877 3.298 -12.548 74 HG21 VAL 9 1HG2 VAL 9 -3.933 2.627 -9.514 75 HG22 VAL 9 2HG2 VAL 9 -2.196 2.930 -9.480 76 HG23 VAL 9 3HG2 VAL 9 -3.320 4.270 -9.702 77 H THR 10 H THR 10 -1.439 0.381 -13.046 78 HA THR 10 HA THR 10 -1.681 1.446 -15.602 79 HB THR 10 HB THR 10 0.198 -0.033 -14.607 80 HG1 THR 10 HG1 THR 10 -0.746 -0.023 -17.269 81 HG21 THR 10 1HG2 THR 10 -1.021 -2.285 -16.096 82 HG22 THR 10 2HG2 THR 10 -1.673 -1.950 -14.491 83 HG23 THR 10 3HG2 THR 10 0.044 -2.300 -14.691 84 H LYS 11 H LYS 11 -3.701 -0.779 -14.000 85 HA LYS 11 HA LYS 11 -4.664 -2.423 -15.992 86 HB2 LYS 11 2HB LYS 11 -5.998 -3.055 -14.321 87 HB3 LYS 11 3HB LYS 11 -5.459 -1.668 -13.384 88 HG2 LYS 11 2HG LYS 11 -7.245 -0.314 -14.328 89 HG3 LYS 11 3HG LYS 11 -7.775 -1.682 -15.309 90 HD2 LYS 11 2HD LYS 11 -8.407 -2.924 -13.377 91 HD3 LYS 11 3HD LYS 11 -7.630 -1.760 -12.301 92 HE2 LYS 11 2HE LYS 11 -9.564 -0.463 -14.002 93 HE3 LYS 11 3HE LYS 11 -10.302 -1.797 -13.116 94 HZ1 LYS 11 1HZ LYS 11 -8.809 -0.563 -11.229 95 HZ2 LYS 11 2HZ LYS 11 -10.469 -0.335 -11.460 96 HZ3 LYS 11 3HZ LYS 11 -9.363 0.742 -12.152 97 H ARG 12 H ARG 12 -5.560 0.922 -15.279 98 HA ARG 12 HA ARG 12 -7.513 0.992 -17.409 99 HB2 ARG 12 2HB ARG 12 -7.924 3.260 -16.737 100 HB3 ARG 12 3HB ARG 12 -7.782 2.278 -15.285 101 HG2 ARG 12 2HG ARG 12 -6.509 4.054 -14.668 102 HG3 ARG 12 3HG ARG 12 -5.265 3.058 -15.427 103 HD2 ARG 12 2HD ARG 12 -4.866 4.629 -16.947 104 HD3 ARG 12 3HD ARG 12 -6.567 4.670 -17.408 105 HE ARG 12 HE ARG 12 -5.190 6.515 -15.682 106 HH11 ARG 12 1HH1 ARG 12 -8.275 5.174 -16.578 107 HH12 ARG 12 2HH1 ARG 12 -9.180 6.536 -16.005 108 HH21 ARG 12 1HH2 ARG 12 -6.370 8.314 -14.925 109 HH22 ARG 12 2HH2 ARG 12 -8.095 8.322 -15.066 110 H SER 13 H SER 13 -4.159 1.533 -17.064 111 HA SER 13 HA SER 13 -3.948 3.310 -19.345 112 HB2 SER 13 2HB SER 13 -2.335 3.785 -17.703 113 HB3 SER 13 3HB SER 13 -1.961 2.080 -17.448 114 HG SER 13 HG SER 13 -0.469 2.291 -18.895 115 H LEU 14 H LEU 14 -3.993 -0.048 -18.743 116 HA LEU 14 HA LEU 14 -2.674 -0.660 -21.287 117 HB2 LEU 14 2HB LEU 14 -2.639 -2.958 -20.542 118 HB3 LEU 14 3HB LEU 14 -1.941 -1.904 -19.314 119 HG LEU 14 HG LEU 14 -4.416 -2.033 -18.349 120 HD11 LEU 14 1HD1 LEU 14 -5.642 -3.858 -18.894 121 HD12 LEU 14 2HD1 LEU 14 -4.226 -4.835 -19.281 122 HD13 LEU 14 3HD1 LEU 14 -4.815 -3.641 -20.437 123 HD21 LEU 14 1HD2 LEU 14 -3.508 -4.252 -17.203 124 HD22 LEU 14 2HD2 LEU 14 -2.827 -2.664 -16.850 125 HD23 LEU 14 3HD2 LEU 14 -2.016 -3.738 -17.990 126 H SER 15 H SER 15 -5.763 -0.730 -19.679 127 HA SER 15 HA SER 15 -7.377 -2.423 -20.892 128 HB2 SER 15 2HB SER 15 -8.651 0.093 -21.354 129 HB3 SER 15 3HB SER 15 -8.940 -1.059 -20.050 130 HG SER 15 HG SER 15 -8.227 1.150 -19.459 131 HA PRO 16 HA PRO 16 -7.617 -0.038 -25.087 132 HB2 PRO 16 2HB PRO 16 -5.850 1.988 -25.471 133 HB3 PRO 16 3HB PRO 16 -7.444 2.227 -24.745 134 HG2 PRO 16 2HG PRO 16 -4.778 1.956 -23.412 135 HG3 PRO 16 3HG PRO 16 -6.097 3.087 -23.056 136 HD2 PRO 16 2HD PRO 16 -5.662 0.849 -21.595 137 HD3 PRO 16 3HD PRO 16 -7.285 1.518 -21.856 138 H HIS 17 H HIS 17 -6.198 -2.265 -24.611 139 HA HIS 17 HA HIS 17 -3.964 -2.026 -26.497 140 HB2 HIS 17 2HB HIS 17 -2.501 -3.345 -25.178 141 HB3 HIS 17 3HB HIS 17 -3.160 -2.132 -24.085 142 HD1 HIS 17 HD1 HIS 17 -2.000 -4.910 -23.167 143 HD2 HIS 17 HD2 HIS 17 -6.024 -4.017 -23.689 144 HE1 HIS 17 HE1 HIS 17 -3.246 -6.554 -21.729 145 H ARG 18 H ARG 18 -3.176 -4.645 -26.588 146 HA ARG 18 HA ARG 18 -4.880 -5.825 -28.373 147 HB2 ARG 18 2HB ARG 18 -2.733 -6.872 -26.591 148 HB3 ARG 18 3HB ARG 18 -3.757 -8.039 -27.417 149 HG2 ARG 18 2HG ARG 18 -3.139 -6.430 -29.478 150 HG3 ARG 18 3HG ARG 18 -1.692 -6.235 -28.487 151 HD2 ARG 18 2HD ARG 18 -2.816 -8.943 -29.130 152 HD3 ARG 18 3HD ARG 18 -1.710 -8.116 -30.226 153 HE ARG 18 HE ARG 18 -0.587 -8.136 -27.658 154 HH11 ARG 18 1HH1 ARG 18 -1.387 -10.332 -30.238 155 HH12 ARG 18 2HH1 ARG 18 -0.130 -11.457 -29.845 156 HH21 ARG 18 1HH2 ARG 18 1.071 -9.610 -27.130 157 HH22 ARG 18 2HH2 ARG 18 1.267 -11.046 -28.077 158 HA PRO 19 HA PRO 19 -8.249 -6.801 -25.537 159 HB2 PRO 19 2HB PRO 19 -10.041 -7.333 -27.506 160 HB3 PRO 19 3HB PRO 19 -9.643 -5.691 -26.988 161 HG2 PRO 19 2HG PRO 19 -8.631 -7.232 -29.347 162 HG3 PRO 19 3HG PRO 19 -9.139 -5.536 -29.253 163 HD2 PRO 19 2HD PRO 19 -6.536 -6.280 -29.224 164 HD3 PRO 19 3HD PRO 19 -7.130 -4.852 -28.352 165 H ARG 20 H ARG 20 -6.361 -8.702 -27.501 166 HA ARG 20 HA ARG 20 -7.826 -11.081 -27.750 167 HB2 ARG 20 2HB ARG 20 -5.945 -11.228 -29.021 168 HB3 ARG 20 3HB ARG 20 -4.974 -10.307 -27.880 169 HG2 ARG 20 2HG ARG 20 -4.418 -12.162 -26.643 170 HG3 ARG 20 3HG ARG 20 -5.841 -13.067 -27.165 171 HD2 ARG 20 2HD ARG 20 -3.840 -12.295 -29.222 172 HD3 ARG 20 3HD ARG 20 -3.419 -13.592 -28.104 173 HE ARG 20 HE ARG 20 -5.998 -13.991 -29.230 174 HH11 ARG 20 1HH1 ARG 20 -2.596 -14.257 -29.917 175 HH12 ARG 20 2HH1 ARG 20 -2.798 -15.517 -31.089 176 HH21 ARG 20 1HH2 ARG 20 -6.278 -15.649 -30.772 177 HH22 ARG 20 2HH2 ARG 20 -4.893 -16.307 -31.575 178 H HIS 21 H HIS 21 -5.181 -10.479 -25.431 179 HA HIS 21 HA HIS 21 -6.233 -12.552 -23.690 180 HB2 HIS 21 2HB HIS 21 -4.188 -12.228 -22.395 181 HB3 HIS 21 3HB HIS 21 -3.807 -12.415 -24.104 182 HD1 HIS 21 HD1 HIS 21 -1.822 -11.053 -22.195 183 HD2 HIS 21 HD2 HIS 21 -4.645 -9.016 -24.462 184 HE1 HIS 21 HE1 HIS 21 -0.933 -8.712 -22.430 185 H SER 22 H SER 22 -6.518 -9.200 -24.051 186 HA SER 22 HA SER 22 -6.635 -8.170 -21.510 187 HB2 SER 22 2HB SER 22 -7.186 -7.159 -23.934 188 HB3 SER 22 3HB SER 22 -8.834 -7.362 -23.341 189 HG SER 22 HG SER 22 -7.678 -5.301 -22.867 190 H ARG 23 H ARG 23 -8.717 -10.496 -22.947 191 HA ARG 23 HA ARG 23 -11.042 -10.106 -21.410 192 HB2 ARG 23 2HB ARG 23 -9.901 -12.546 -22.767 193 HB3 ARG 23 3HB ARG 23 -11.451 -12.561 -21.937 194 HG2 ARG 23 2HG ARG 23 -12.351 -10.942 -23.453 195 HG3 ARG 23 3HG ARG 23 -10.771 -10.702 -24.203 196 HD2 ARG 23 2HD ARG 23 -10.809 -13.100 -24.884 197 HD3 ARG 23 3HD ARG 23 -12.459 -13.199 -24.270 198 HE ARG 23 HE ARG 23 -11.601 -12.015 -26.738 199 HH11 ARG 23 1HH1 ARG 23 -14.048 -11.979 -24.262 200 HH12 ARG 23 2HH1 ARG 23 -15.273 -11.329 -25.300 201 HH21 ARG 23 1HH2 ARG 23 -13.205 -11.159 -28.114 202 HH22 ARG 23 2HH2 ARG 23 -14.793 -10.863 -27.491 203 H LEU 24 H LEU 24 -8.027 -11.750 -20.751 204 HA LEU 24 HA LEU 24 -9.071 -12.754 -18.205 205 HB2 LEU 24 2HB LEU 24 -7.194 -14.175 -18.103 206 HB3 LEU 24 3HB LEU 24 -7.779 -14.240 -19.764 207 HG LEU 24 HG LEU 24 -5.940 -12.454 -20.205 208 HD11 LEU 24 1HD1 LEU 24 -5.032 -11.850 -18.209 209 HD12 LEU 24 2HD1 LEU 24 -3.961 -13.192 -18.608 210 HD13 LEU 24 3HD1 LEU 24 -5.295 -13.434 -17.480 211 HD21 LEU 24 1HD2 LEU 24 -5.481 -15.387 -19.736 212 HD22 LEU 24 2HD2 LEU 24 -4.250 -14.335 -20.434 213 HD23 LEU 24 3HD2 LEU 24 -5.794 -14.554 -21.259 214 H GLN 25 H GLN 25 -7.373 -10.136 -19.467 215 HA GLN 25 HA GLN 25 -5.817 -9.638 -17.060 216 HB2 GLN 25 2HB GLN 25 -4.481 -8.629 -18.535 217 HB3 GLN 25 3HB GLN 25 -5.685 -8.809 -19.804 218 HG2 GLN 25 2HG GLN 25 -5.186 -6.506 -19.640 219 HG3 GLN 25 3HG GLN 25 -6.785 -6.738 -18.933 220 HE21 GLN 25 1HE2 GLN 25 -6.908 -5.161 -17.471 221 HE22 GLN 25 2HE2 GLN 25 -5.787 -4.910 -16.181 222 H ARG 26 H ARG 26 -8.659 -8.404 -18.726 223 HA ARG 26 HA ARG 26 -9.121 -6.054 -17.369 224 HB2 ARG 26 2HB ARG 26 -10.972 -6.098 -18.612 225 HB3 ARG 26 3HB ARG 26 -10.587 -7.750 -19.075 226 HG2 ARG 26 2HG ARG 26 -11.844 -8.583 -17.152 227 HG3 ARG 26 3HG ARG 26 -12.233 -6.924 -16.693 228 HD2 ARG 26 2HD ARG 26 -12.981 -8.203 -19.319 229 HD3 ARG 26 3HD ARG 26 -14.055 -8.068 -17.928 230 HE ARG 26 HE ARG 26 -13.258 -5.512 -18.379 231 HH11 ARG 26 1HH1 ARG 26 -14.694 -7.989 -20.360 232 HH12 ARG 26 2HH1 ARG 26 -15.533 -6.869 -21.382 233 HH21 ARG 26 1HH2 ARG 26 -14.357 -4.027 -19.717 234 HH22 ARG 26 2HH2 ARG 26 -15.339 -4.615 -21.016
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