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NMR Restraints Grid |
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Result table
(Save to zip file containing files for each block)
image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type |
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11677 |
1ru5 ![]() ![]() |
6068 | cing | 1-original | 2 | MR format | nomenclature mapping |
Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 1H TYR 1 1H TYR 1 0.888 -4.890 17.429 2 2H TYR 1 2H TYR 1 1.839 -4.560 18.725 3 3H TYR 1 3H TYR 1 0.383 -3.796 18.554 4 HA TYR 1 HA TYR 1 1.133 -2.290 17.107 5 1HB TYR 1 1HB TYR 1 3.334 -3.189 18.885 6 2HB TYR 1 2HB TYR 1 3.866 -2.285 17.487 7 HD1 TYR 1 1HD TYR 1 4.123 -0.029 17.697 8 HD2 TYR 1 2HD TYR 1 1.134 -1.989 20.132 9 HE1 TYR 1 1HE TYR 1 3.633 2.107 18.845 10 HE2 TYR 1 2HE TYR 1 0.631 0.174 21.228 11 HH TYR 1 HH TYR 1 2.502 3.109 20.612 12 HA PRO 2 HA PRO 2 2.422 -4.921 13.586 13 1HB PRO 2 1HB PRO 2 0.395 -4.195 11.859 14 2HB PRO 2 2HB PRO 2 0.296 -5.552 13.012 15 1HG PRO 2 1HG PRO 2 -0.990 -2.863 13.172 16 2HG PRO 2 2HG PRO 2 -1.519 -4.424 13.869 17 1HD PRO 2 1HD PRO 2 -0.147 -2.286 15.199 18 2HD PRO 2 2HD PRO 2 -0.501 -3.912 15.850 19 H ALA 3 H ALA 3 3.202 -4.220 11.519 20 HA ALA 3 HA ALA 3 3.217 -1.417 10.744 21 1HB ALA 3 1HB ALA 3 4.986 -1.875 12.722 22 2HB ALA 3 2HB ALA 3 5.987 -2.419 11.369 23 3HB ALA 3 3HB ALA 3 5.311 -0.785 11.382 24 H LYS 4 H LYS 4 2.219 -3.388 9.272 25 HA LYS 4 HA LYS 4 4.120 -4.618 7.410 26 1HB LYS 4 1HB LYS 4 1.147 -4.540 7.734 27 2HB LYS 4 2HB LYS 4 1.714 -4.601 6.066 28 1HG LYS 4 1HG LYS 4 1.316 -6.821 6.883 29 2HG LYS 4 2HG LYS 4 3.026 -6.603 6.531 30 1HD LYS 4 1HD LYS 4 3.609 -6.428 8.860 31 2HD LYS 4 2HD LYS 4 1.904 -6.369 9.357 32 1HE LYS 4 1HE LYS 4 3.070 -8.677 7.768 33 2HE LYS 4 2HE LYS 4 3.159 -8.650 9.534 34 1HZ LYS 4 1HZ LYS 4 0.556 -8.163 8.299 35 2HZ LYS 4 2HZ LYS 4 1.081 -9.697 8.287 36 3HZ LYS 4 3HZ LYS 4 0.902 -8.907 9.723 37 HA PRO 5 HA PRO 5 3.100 -1.166 4.417 38 1HB PRO 5 1HB PRO 5 1.554 1.014 5.160 39 2HB PRO 5 2HB PRO 5 0.935 -0.455 4.366 40 1HG PRO 5 1HG PRO 5 0.712 0.390 7.222 41 2HG PRO 5 2HG PRO 5 -0.364 -0.651 6.264 42 1HD PRO 5 1HD PRO 5 1.605 -1.461 8.128 43 2HD PRO 5 2HD PRO 5 0.714 -2.509 6.991 44 H GLU 6 H GLU 6 5.263 -0.615 4.605 45 HA GLU 6 HA GLU 6 6.409 0.843 6.672 46 1HB GLU 6 1HB GLU 6 7.377 -0.335 4.401 47 2HB GLU 6 2HB GLU 6 7.482 1.355 3.922 48 1HG GLU 6 1HG GLU 6 9.556 1.046 4.919 49 2HG GLU 6 2HG GLU 6 8.643 1.685 6.278 50 H ALA 7 H ALA 7 7.233 3.055 6.790 51 HA ALA 7 HA ALA 7 5.182 4.971 6.112 52 1HB ALA 7 1HB ALA 7 6.160 6.372 7.588 53 2HB ALA 7 2HB ALA 7 6.877 4.863 8.180 54 3HB ALA 7 3HB ALA 7 7.816 5.947 7.119 55 HA PRO 8 HA PRO 8 7.148 5.931 2.142 56 1HB PRO 8 1HB PRO 8 5.469 8.070 1.477 57 2HB PRO 8 2HB PRO 8 5.210 6.339 1.131 58 1HG PRO 8 1HG PRO 8 3.825 8.026 3.126 59 2HG PRO 8 2HG PRO 8 3.339 6.474 2.420 60 1HD PRO 8 1HD PRO 8 4.548 7.023 4.977 61 2HD PRO 8 2HD PRO 8 4.093 5.428 4.295 62 H GLY 9 H GLY 9 8.527 7.512 1.312 63 1HA GLY 9 1HA GLY 9 9.566 9.480 3.298 64 2HA GLY 9 2HA GLY 9 10.443 8.854 1.898 65 H GLU 10 H GLU 10 10.765 11.351 1.868 66 HA GLU 10 HA GLU 10 10.511 13.270 0.710 67 1HB GLU 10 1HB GLU 10 10.140 11.158 -0.994 68 2HB GLU 10 2HB GLU 10 8.716 12.090 -1.377 69 1HG GLU 10 1HG GLU 10 9.930 13.905 -2.187 70 2HG GLU 10 2HG GLU 10 11.352 13.564 -1.211 71 H ASP 11 H ASP 11 8.832 13.155 2.837 72 HA ASP 11 HA ASP 11 7.148 14.278 3.876 73 1HB ASP 11 1HB ASP 11 7.823 16.056 1.966 74 2HB ASP 11 2HB ASP 11 6.186 15.710 1.429 75 H ALA 12 H ALA 12 6.735 11.912 1.727 76 HA ALA 12 HA ALA 12 5.177 10.594 0.895 77 1HB ALA 12 1HB ALA 12 3.309 9.981 2.378 78 2HB ALA 12 2HB ALA 12 4.900 9.993 3.207 79 3HB ALA 12 3HB ALA 12 3.736 11.311 3.465 80 H SER 13 H SER 13 4.645 11.557 -0.975 81 HA SER 13 HA SER 13 3.082 13.910 -1.232 82 1HB SER 13 1HB SER 13 3.440 13.690 -3.455 83 2HB SER 13 2HB SER 13 4.571 12.442 -2.949 84 HG SER 13 HG SER 13 3.286 11.478 -4.442 85 HA PRO 14 HA PRO 14 -1.131 12.725 -0.810 86 1HB PRO 14 1HB PRO 14 -2.477 13.812 -2.981 87 2HB PRO 14 2HB PRO 14 -1.923 14.732 -1.555 88 1HG PRO 14 1HG PRO 14 -0.742 14.626 -4.298 89 2HG PRO 14 2HG PRO 14 -0.703 15.953 -3.098 90 1HD PRO 14 1HD PRO 14 1.342 14.108 -3.677 91 2HD PRO 14 2HD PRO 14 1.304 15.187 -2.255 92 H GLU 15 H GLU 15 0.510 11.793 -3.740 93 HA GLU 15 HA GLU 15 -1.484 9.817 -4.581 94 1HB GLU 15 1HB GLU 15 0.724 11.136 -5.773 95 2HB GLU 15 2HB GLU 15 1.248 9.463 -5.634 96 1HG GLU 15 1HG GLU 15 -0.619 8.677 -6.918 97 2HG GLU 15 2HG GLU 15 -1.479 10.211 -6.765 98 H GLU 16 H GLU 16 1.507 9.924 -2.672 99 HA GLU 16 HA GLU 16 1.845 7.103 -2.338 100 1HB GLU 16 1HB GLU 16 3.145 9.512 -1.564 101 2HB GLU 16 2HB GLU 16 2.784 8.672 -0.055 102 1HG GLU 16 1HG GLU 16 4.000 6.767 -0.648 103 2HG GLU 16 2HG GLU 16 4.010 7.129 -2.368 104 H LEU 17 H LEU 17 -0.249 9.452 -0.685 105 HA LEU 17 HA LEU 17 -0.941 7.789 1.487 106 1HB LEU 17 1HB LEU 17 -1.627 10.206 1.011 107 2HB LEU 17 2HB LEU 17 -2.903 9.572 -0.024 108 HG LEU 17 HG LEU 17 -3.494 10.265 2.353 109 1HD1 LEU 17 1HD1 LEU 17 -5.019 8.321 2.800 110 2HD1 LEU 17 2HD1 LEU 17 -5.136 9.020 1.172 111 3HD1 LEU 17 3HD1 LEU 17 -4.297 7.486 1.432 112 1HD2 LEU 17 1HD2 LEU 17 -2.384 7.594 3.241 113 2HD2 LEU 17 2HD2 LEU 17 -1.462 9.106 3.381 114 3HD2 LEU 17 3HD2 LEU 17 -3.004 8.934 4.225 115 H SER 18 H SER 18 -2.181 7.697 -1.854 116 HA SER 18 HA SER 18 -4.098 5.602 -1.424 117 1HB SER 18 1HB SER 18 -4.254 5.426 -3.772 118 2HB SER 18 2HB SER 18 -3.974 7.139 -3.419 119 HG SER 18 HG SER 18 -1.702 6.780 -3.966 120 H ARG 19 H ARG 19 -0.631 5.519 -1.682 121 HA ARG 19 HA ARG 19 -0.374 2.693 -2.308 122 1HB ARG 19 1HB ARG 19 1.800 3.164 -2.589 123 2HB ARG 19 2HB ARG 19 1.305 4.837 -2.500 124 1HG ARG 19 1HG ARG 19 3.045 4.881 -1.031 125 2HG ARG 19 2HG ARG 19 1.780 4.530 0.123 126 1HD ARG 19 1HD ARG 19 2.621 2.017 -0.814 127 2HD ARG 19 2HD ARG 19 4.101 2.976 -0.615 128 HE ARG 19 HE ARG 19 2.603 3.446 1.688 129 1HH1 ARG 19 2HH2 ARG 19 3.914 0.602 0.167 130 2HH1 ARG 19 1HH2 ARG 19 4.078 -0.277 1.661 131 1HH2 ARG 19 2HH1 ARG 19 3.167 2.386 3.614 132 2HH2 ARG 19 1HH1 ARG 19 3.552 0.744 3.552 133 H TYR 20 H TYR 20 -0.807 4.580 0.616 134 HA TYR 20 HA TYR 20 0.113 2.584 2.507 135 1HB TYR 20 1HB TYR 20 0.170 5.055 2.848 136 2HB TYR 20 2HB TYR 20 -1.584 5.077 2.891 137 HD1 TYR 20 1HD TYR 20 -2.766 4.688 4.899 138 HD2 TYR 20 2HD TYR 20 1.421 3.692 4.667 139 HE1 TYR 20 1HE TYR 20 -2.774 4.146 7.313 140 HE2 TYR 20 2HE TYR 20 1.412 3.118 7.098 141 HH TYR 20 HH TYR 20 -1.519 3.455 9.113 142 H TYR 21 H TYR 21 -2.024 1.801 0.549 143 HA TYR 21 HA TYR 21 -3.953 0.475 2.313 144 1HB TYR 21 1HB TYR 21 -4.579 2.971 0.840 145 2HB TYR 21 2HB TYR 21 -5.660 1.657 0.439 146 HD1 TYR 21 1HD TYR 21 -7.042 0.541 2.140 147 HD2 TYR 21 2HD TYR 21 -4.619 3.969 3.088 148 HE1 TYR 21 1HE TYR 21 -8.412 0.939 4.174 149 HE2 TYR 21 2HE TYR 21 -5.987 4.357 5.147 150 HH TYR 21 HH TYR 21 -8.829 2.377 5.935 151 H ALA 22 H ALA 22 -3.428 1.394 -1.187 152 HA ALA 22 HA ALA 22 -4.353 -1.147 -2.135 153 1HB ALA 22 1HB ALA 22 -2.553 -0.147 -4.052 154 2HB ALA 22 2HB ALA 22 -4.305 0.120 -3.978 155 3HB ALA 22 3HB ALA 22 -3.196 1.297 -3.263 156 H SER 23 H SER 23 -1.092 0.008 -1.180 157 HA SER 23 HA SER 23 0.255 -2.387 -2.030 158 1HB SER 23 1HB SER 23 1.172 0.007 -1.342 159 2HB SER 23 2HB SER 23 1.325 -0.749 0.255 160 HG SER 23 HG SER 23 2.637 -2.340 -0.753 161 H LEU 24 H LEU 24 -1.568 -1.620 0.922 162 HA LEU 24 HA LEU 24 -0.558 -3.608 2.690 163 1HB LEU 24 1HB LEU 24 -2.897 -1.848 2.461 164 2HB LEU 24 2HB LEU 24 -3.357 -3.382 3.155 165 HG LEU 24 HG LEU 24 -0.934 -1.930 4.219 166 1HD1 LEU 24 1HD1 LEU 24 -3.809 -1.077 4.493 167 2HD1 LEU 24 2HD1 LEU 24 -2.755 -0.946 5.913 168 3HD1 LEU 24 3HD1 LEU 24 -2.321 -0.122 4.417 169 1HD2 LEU 24 1HD2 LEU 24 -2.991 -3.337 5.907 170 2HD2 LEU 24 2HD2 LEU 24 -1.904 -4.329 4.913 171 3HD2 LEU 24 3HD2 LEU 24 -1.232 -3.209 6.110 172 H ARG 25 H ARG 25 -2.935 -3.865 0.076 173 HA ARG 25 HA ARG 25 -3.501 -6.696 0.536 174 1HB ARG 25 1HB ARG 25 -4.977 -4.946 -0.685 175 2HB ARG 25 2HB ARG 25 -3.873 -5.113 -2.037 176 1HG ARG 25 1HG ARG 25 -5.233 -6.762 -2.726 177 2HG ARG 25 2HG ARG 25 -4.437 -7.784 -1.537 178 1HD ARG 25 1HD ARG 25 -6.240 -7.758 -0.083 179 2HD ARG 25 2HD ARG 25 -6.733 -6.120 -0.546 180 HE ARG 25 HE ARG 25 -7.060 -8.134 -2.637 181 1HH1 ARG 25 2HH2 ARG 25 -8.758 -6.454 -0.054 182 2HH1 ARG 25 1HH2 ARG 25 -10.327 -6.719 -0.810 183 1HH2 ARG 25 2HH1 ARG 25 -9.150 -8.480 -3.478 184 2HH2 ARG 25 1HH1 ARG 25 -10.496 -7.722 -2.648 185 H HIS 26 H HIS 26 -1.458 -4.860 -1.772 186 HA HIS 26 HA HIS 26 -0.401 -7.168 -3.077 187 1HB HIS 26 1HB HIS 26 -0.309 -4.511 -3.585 188 2HB HIS 26 2HB HIS 26 1.292 -4.707 -2.883 189 HD1 HIS 26 1HD HIS 26 2.970 -4.922 -4.902 190 HE1 HIS 26 1HE HIS 26 0.677 -7.392 -7.504 191 H TYR 27 H TYR 27 0.466 -5.665 -0.068 192 HA TYR 27 HA TYR 27 2.945 -6.856 0.493 193 1HB TYR 27 1HB TYR 27 1.427 -5.015 1.724 194 2HB TYR 27 2HB TYR 27 0.954 -6.382 2.699 195 HD1 TYR 27 1HD TYR 27 3.462 -3.913 1.932 196 HD2 TYR 27 2HD TYR 27 2.847 -7.723 3.843 197 HE1 TYR 27 1HE TYR 27 5.569 -3.591 3.231 198 HE2 TYR 27 2HE TYR 27 4.970 -7.408 5.133 199 HH TYR 27 HH TYR 27 6.773 -4.380 5.062 200 H LEU 28 H LEU 28 -0.379 -8.034 1.058 201 HA LEU 28 HA LEU 28 0.310 -10.459 2.475 202 1HB LEU 28 1HB LEU 28 -1.906 -9.951 2.754 203 2HB LEU 28 2HB LEU 28 -2.072 -9.243 1.170 204 HG LEU 28 HG LEU 28 -2.032 -11.593 0.188 205 1HD1 LEU 28 1HD1 LEU 28 -1.135 -12.564 2.457 206 2HD1 LEU 28 2HD1 LEU 28 -2.833 -12.518 2.962 207 3HD1 LEU 28 3HD1 LEU 28 -2.350 -13.477 1.539 208 1HD2 LEU 28 1HD2 LEU 28 -4.350 -11.881 0.440 209 2HD2 LEU 28 2HD2 LEU 28 -4.383 -11.049 2.014 210 3HD2 LEU 28 3HD2 LEU 28 -4.062 -10.140 0.520 211 H ASN 29 H ASN 29 -0.043 -9.635 -0.986 212 HA ASN 29 HA ASN 29 0.610 -12.302 -1.875 213 1HB ASN 29 1HB ASN 29 0.474 -9.659 -3.359 214 2HB ASN 29 2HB ASN 29 0.829 -11.219 -4.114 215 1HD2 ASN 29 1HD2 ASN 29 -0.999 -11.560 -5.391 216 2HD2 ASN 29 2HD2 ASN 29 -2.595 -11.616 -4.635 217 H LEU 30 H LEU 30 2.575 -9.790 -0.684 218 HA LEU 30 HA LEU 30 5.032 -10.554 -2.105 219 1HB LEU 30 1HB LEU 30 5.016 -8.322 -1.739 220 2HB LEU 30 2HB LEU 30 4.139 -8.391 -0.258 221 HG LEU 30 HG LEU 30 6.874 -9.530 -0.057 222 1HD1 LEU 30 1HD1 LEU 30 8.095 -7.544 -0.149 223 2HD1 LEU 30 2HD1 LEU 30 7.120 -7.524 -1.622 224 3HD1 LEU 30 3HD1 LEU 30 6.645 -6.515 -0.240 225 1HD2 LEU 30 1HD2 LEU 30 5.794 -7.307 1.684 226 2HD2 LEU 30 2HD2 LEU 30 5.037 -8.881 1.798 227 3HD2 LEU 30 3HD2 LEU 30 6.771 -8.723 2.115 228 H VAL 31 H VAL 31 3.604 -11.026 1.159 229 HA VAL 31 HA VAL 31 5.874 -12.682 2.005 230 HB VAL 31 HB VAL 31 3.167 -12.198 3.282 231 1HG1 VAL 31 1HG1 VAL 31 3.812 -14.190 4.328 232 2HG1 VAL 31 2HG1 VAL 31 5.543 -13.808 4.243 233 3HG1 VAL 31 3HG1 VAL 31 4.493 -12.978 5.409 234 1HG2 VAL 31 1HG2 VAL 31 5.346 -11.058 4.779 235 2HG2 VAL 31 2HG2 VAL 31 5.606 -10.619 3.109 236 3HG2 VAL 31 3HG2 VAL 31 4.061 -10.224 3.882 237 H THR 32 H THR 32 3.352 -13.352 -0.093 238 HA THR 32 HA THR 32 3.471 -16.292 0.491 239 HB THR 32 HB THR 32 1.297 -14.945 0.622 240 HG1 THR 32 1HG THR 32 0.211 -16.763 -0.345 241 1HG2 THR 32 1HG2 THR 32 1.694 -14.091 -1.860 242 2HG2 THR 32 2HG2 THR 32 0.930 -15.622 -2.283 243 3HG2 THR 32 3HG2 THR 32 0.061 -14.465 -1.249 244 H ARG 33 H ARG 33 5.357 -14.542 -1.125 245 HA ARG 33 HA ARG 33 5.774 -16.442 -3.304 246 1HB ARG 33 1HB ARG 33 4.051 -14.350 -3.878 247 2HB ARG 33 2HB ARG 33 5.570 -13.665 -4.402 248 1HG ARG 33 1HG ARG 33 4.338 -16.335 -5.270 249 2HG ARG 33 2HG ARG 33 4.400 -14.834 -6.206 250 1HD ARG 33 1HD ARG 33 7.019 -15.074 -5.931 251 2HD ARG 33 2HD ARG 33 6.652 -16.751 -5.523 252 HE ARG 33 HE ARG 33 6.160 -17.142 -7.767 253 1HH1 ARG 33 2HH2 ARG 33 6.255 -13.690 -7.250 254 2HH1 ARG 33 1HH2 ARG 33 6.240 -13.286 -8.946 255 1HH2 ARG 33 2HH1 ARG 33 6.170 -16.611 -9.970 256 2HH2 ARG 33 1HH1 ARG 33 6.329 -14.941 -10.459 257 H GLN 34 H GLN 34 7.353 -15.799 -1.071 258 HA GLN 34 HA GLN 34 9.750 -14.702 -2.434 259 1HB GLN 34 1HB GLN 34 8.409 -13.266 -0.443 260 2HB GLN 34 2HB GLN 34 9.623 -14.149 0.471 261 1HG GLN 34 1HG GLN 34 10.657 -12.105 -0.128 262 2HG GLN 34 2HG GLN 34 11.347 -13.279 -1.247 263 1HE2 GLN 34 1HE2 GLN 34 11.165 -12.772 -3.545 264 2HE2 GLN 34 2HE2 GLN 34 10.075 -11.464 -4.023 265 H ARG 35 H ARG 35 11.746 -15.452 -1.595 266 HA ARG 35 HA ARG 35 11.809 -17.638 0.320 267 1HB ARG 35 1HB ARG 35 11.125 -18.438 -2.185 268 2HB ARG 35 2HB ARG 35 12.852 -18.387 -2.439 269 1HG ARG 35 1HG ARG 35 11.868 -19.778 0.055 270 2HG ARG 35 2HG ARG 35 11.466 -20.521 -1.491 271 1HD ARG 35 1HD ARG 35 13.831 -20.562 -2.141 272 2HD ARG 35 2HD ARG 35 14.286 -19.819 -0.593 273 HE ARG 35 HE ARG 35 12.768 -22.021 0.108 274 1HH1 ARG 35 2HH2 ARG 35 15.679 -21.698 -1.808 275 2HH1 ARG 35 1HH2 ARG 35 16.280 -23.270 -1.388 276 1HH2 ARG 35 2HH1 ARG 35 13.504 -24.072 0.564 277 2HH2 ARG 35 1HH1 ARG 35 15.004 -24.631 -0.089 278 H TYR 36 H TYR 36 13.524 -16.945 1.479 279 HA TYR 36 HA TYR 36 15.500 -15.989 2.064 280 1HB TYR 36 1HB TYR 36 16.345 -18.064 1.609 281 2HB TYR 36 2HB TYR 36 16.049 -17.949 -0.114 282 HD1 TYR 36 1HD TYR 36 17.838 -17.777 -1.529 283 HD2 TYR 36 2HD TYR 36 18.149 -16.155 2.453 284 HE1 TYR 36 1HE TYR 36 20.142 -16.993 -2.038 285 HE2 TYR 36 2HE TYR 36 20.431 -15.310 1.926 286 HH TYR 36 HH TYR 36 22.012 -15.070 0.307 287 1HN NH2 37 NH1 NHE 37 15.045 -13.691 1.784 288 2HN NH2 37 NH2 NHE 37 15.837 -12.895 0.433 Start of MODEL 2 1 1H TYR 1 1H TYR 1 17.772 -4.876 13.221 2 2H TYR 1 2H TYR 1 17.422 -6.450 12.885 3 3H TYR 1 3H TYR 1 17.205 -5.307 11.730 4 HA TYR 1 HA TYR 1 15.639 -5.697 14.186 5 1HB TYR 1 1HB TYR 1 16.044 -3.219 12.570 6 2HB TYR 1 2HB TYR 1 14.388 -3.618 12.937 7 HD1 TYR 1 1HD TYR 1 17.738 -3.333 14.711 8 HD2 TYR 1 2HD TYR 1 13.441 -2.847 14.953 9 HE1 TYR 1 1HE TYR 1 17.960 -2.329 16.952 10 HE2 TYR 1 2HE TYR 1 13.696 -1.848 17.209 11 HH TYR 1 HH TYR 1 16.834 -0.917 18.442 12 HA PRO 2 HA PRO 2 12.966 -7.809 11.335 13 1HB PRO 2 1HB PRO 2 10.428 -7.212 12.299 14 2HB PRO 2 2HB PRO 2 11.530 -8.433 12.989 15 1HG PRO 2 1HG PRO 2 10.847 -5.726 14.034 16 2HG PRO 2 2HG PRO 2 11.414 -7.177 14.913 17 1HD PRO 2 1HD PRO 2 12.946 -4.918 14.127 18 2HD PRO 2 2HD PRO 2 13.584 -6.445 14.800 19 H ALA 3 H ALA 3 11.467 -7.472 9.578 20 HA ALA 3 HA ALA 3 11.551 -4.795 8.402 21 1HB ALA 3 1HB ALA 3 10.198 -6.007 6.587 22 2HB ALA 3 2HB ALA 3 11.842 -6.601 6.878 23 3HB ALA 3 3HB ALA 3 10.443 -7.491 7.526 24 H LYS 4 H LYS 4 9.615 -3.702 7.656 25 HA LYS 4 HA LYS 4 7.134 -4.202 9.131 26 1HB LYS 4 1HB LYS 4 7.058 -1.849 9.977 27 2HB LYS 4 2HB LYS 4 8.318 -2.832 10.690 28 1HG LYS 4 1HG LYS 4 9.389 -0.816 10.367 29 2HG LYS 4 2HG LYS 4 9.949 -1.740 8.997 30 1HD LYS 4 1HD LYS 4 9.240 -0.081 7.625 31 2HD LYS 4 2HD LYS 4 7.584 -0.432 8.085 32 1HE LYS 4 1HE LYS 4 7.464 1.633 8.903 33 2HE LYS 4 2HE LYS 4 8.388 1.004 10.271 34 1HZ LYS 4 1HZ LYS 4 10.395 1.596 8.706 35 2HZ LYS 4 2HZ LYS 4 9.333 2.617 8.007 36 3HZ LYS 4 3HZ LYS 4 9.676 2.769 9.610 37 HA PRO 5 HA PRO 5 5.531 -2.792 5.261 38 1HB PRO 5 1HB PRO 5 3.013 -1.856 5.993 39 2HB PRO 5 2HB PRO 5 3.451 -3.564 5.739 40 1HG PRO 5 1HG PRO 5 2.999 -2.131 8.303 41 2HG PRO 5 2HG PRO 5 2.872 -3.877 7.933 42 1HD PRO 5 1HD PRO 5 5.017 -2.533 9.238 43 2HD PRO 5 2HD PRO 5 4.999 -4.229 8.675 44 H GLU 6 H GLU 6 6.135 -1.039 4.163 45 HA GLU 6 HA GLU 6 6.847 1.435 5.342 46 1HB GLU 6 1HB GLU 6 7.475 0.328 3.025 47 2HB GLU 6 2HB GLU 6 6.043 1.180 2.428 48 1HG GLU 6 1HG GLU 6 7.016 3.324 3.012 49 2HG GLU 6 2HG GLU 6 8.321 2.568 3.918 50 H ALA 7 H ALA 7 5.816 3.561 5.173 51 HA ALA 7 HA ALA 7 2.969 3.619 4.538 52 1HB ALA 7 1HB ALA 7 3.829 4.383 7.357 53 2HB ALA 7 2HB ALA 7 2.193 4.090 6.740 54 3HB ALA 7 3HB ALA 7 3.295 2.736 6.968 55 HA PRO 8 HA PRO 8 4.168 7.818 3.687 56 1HB PRO 8 1HB PRO 8 1.802 9.207 3.933 57 2HB PRO 8 2HB PRO 8 2.175 8.092 2.585 58 1HG PRO 8 1HG PRO 8 0.427 7.656 4.966 59 2HG PRO 8 2HG PRO 8 0.306 6.957 3.312 60 1HD PRO 8 1HD PRO 8 1.354 5.742 5.643 61 2HD PRO 8 2HD PRO 8 1.512 5.126 3.980 62 H GLY 9 H GLY 9 4.971 9.595 4.700 63 1HA GLY 9 1HA GLY 9 4.104 10.822 7.091 64 2HA GLY 9 2HA GLY 9 5.399 9.649 7.446 65 H GLU 10 H GLU 10 5.947 12.255 7.898 66 HA GLU 10 HA GLU 10 7.118 14.142 7.379 67 1HB GLU 10 1HB GLU 10 8.754 12.093 7.671 68 2HB GLU 10 2HB GLU 10 9.186 12.429 6.016 69 1HG GLU 10 1HG GLU 10 9.401 14.221 8.460 70 2HG GLU 10 2HG GLU 10 10.722 13.537 7.531 71 H ASP 11 H ASP 11 5.561 15.035 5.935 72 HA ASP 11 HA ASP 11 4.887 16.110 4.093 73 1HB ASP 11 1HB ASP 11 7.694 16.289 3.936 74 2HB ASP 11 2HB ASP 11 7.219 15.798 2.329 75 H ALA 12 H ALA 12 3.229 14.781 3.487 76 HA ALA 12 HA ALA 12 3.666 13.219 1.045 77 1HB ALA 12 1HB ALA 12 4.098 11.669 3.033 78 2HB ALA 12 2HB ALA 12 2.363 11.842 3.430 79 3HB ALA 12 3HB ALA 12 2.871 11.153 1.875 80 H SER 13 H SER 13 2.135 13.871 -0.291 81 HA SER 13 HA SER 13 -0.144 15.411 0.468 82 1HB SER 13 1HB SER 13 -0.405 15.756 -1.763 83 2HB SER 13 2HB SER 13 1.231 15.125 -1.842 84 HG SER 13 HG SER 13 0.490 13.343 -2.779 85 HA PRO 14 HA PRO 14 -3.279 12.383 1.189 86 1HB PRO 14 1HB PRO 14 -5.459 13.072 -0.375 87 2HB PRO 14 2HB PRO 14 -4.977 13.886 1.141 88 1HG PRO 14 1HG PRO 14 -4.615 14.812 -1.676 89 2HG PRO 14 2HG PRO 14 -4.813 15.772 -0.182 90 1HD PRO 14 1HD PRO 14 -2.437 15.188 -1.557 91 2HD PRO 14 2HD PRO 14 -2.537 15.881 0.087 92 H GLU 15 H GLU 15 -2.110 12.736 -2.087 93 HA GLU 15 HA GLU 15 -3.310 10.325 -3.145 94 1HB GLU 15 1HB GLU 15 -1.718 12.456 -4.172 95 2HB GLU 15 2HB GLU 15 -0.731 11.008 -4.323 96 1HG GLU 15 1HG GLU 15 -2.995 9.972 -5.294 97 2HG GLU 15 2HG GLU 15 -3.387 11.669 -5.576 98 H GLU 16 H GLU 16 -0.481 11.011 -1.115 99 HA GLU 16 HA GLU 16 0.836 8.503 -1.669 100 1HB GLU 16 1HB GLU 16 1.587 10.858 -0.407 101 2HB GLU 16 2HB GLU 16 1.317 9.791 0.962 102 1HG GLU 16 1HG GLU 16 3.593 9.525 0.433 103 2HG GLU 16 2HG GLU 16 2.829 8.083 -0.202 104 H LEU 17 H LEU 17 -1.621 9.543 0.681 105 HA LEU 17 HA LEU 17 -1.529 7.165 2.284 106 1HB LEU 17 1HB LEU 17 -2.805 9.517 2.541 107 2HB LEU 17 2HB LEU 17 -4.133 8.616 1.834 108 HG LEU 17 HG LEU 17 -4.145 8.756 4.315 109 1HD1 LEU 17 1HD1 LEU 17 -5.419 6.924 3.688 110 2HD1 LEU 17 2HD1 LEU 17 -4.043 6.007 3.076 111 3HD1 LEU 17 3HD1 LEU 17 -4.261 6.188 4.809 112 1HD2 LEU 17 1HD2 LEU 17 -2.567 7.750 5.736 113 2HD2 LEU 17 2HD2 LEU 17 -1.792 6.873 4.413 114 3HD2 LEU 17 3HD2 LEU 17 -1.628 8.645 4.537 115 H SER 18 H SER 18 -3.349 7.938 -0.694 116 HA SER 18 HA SER 18 -4.694 5.442 -0.918 117 1HB SER 18 1HB SER 18 -3.726 7.201 -3.205 118 2HB SER 18 2HB SER 18 -5.090 6.052 -3.210 119 HG SER 18 HG SER 18 -5.373 8.508 -2.722 120 H ARG 19 H ARG 19 -1.345 6.302 -1.612 121 HA ARG 19 HA ARG 19 -0.680 3.930 -3.135 122 1HB ARG 19 1HB ARG 19 1.267 4.959 -3.441 123 2HB ARG 19 2HB ARG 19 0.517 6.330 -2.687 124 1HG ARG 19 1HG ARG 19 2.462 6.304 -1.561 125 2HG ARG 19 2HG ARG 19 1.565 5.301 -0.432 126 1HD ARG 19 1HD ARG 19 2.626 3.340 -1.062 127 2HD ARG 19 2HD ARG 19 3.137 4.007 -2.631 128 HE ARG 19 HE ARG 19 4.234 5.479 -0.385 129 1HH1 ARG 19 2HH2 ARG 19 4.833 2.653 -2.362 130 2HH1 ARG 19 1HH2 ARG 19 6.553 2.698 -2.030 131 1HH2 ARG 19 2HH1 ARG 19 6.432 5.463 -0.011 132 2HH2 ARG 19 1HH1 ARG 19 7.263 3.965 -0.273 133 H TYR 20 H TYR 20 -0.857 4.643 0.277 134 HA TYR 20 HA TYR 20 0.702 2.405 1.218 135 1HB TYR 20 1HB TYR 20 0.332 4.404 2.540 136 2HB TYR 20 2HB TYR 20 -1.387 4.151 2.559 137 HD1 TYR 20 1HD TYR 20 -2.122 3.718 4.704 138 HD2 TYR 20 2HD TYR 20 1.441 1.736 3.274 139 HE1 TYR 20 1HE TYR 20 -2.037 2.352 6.772 140 HE2 TYR 20 2HE TYR 20 1.497 0.363 5.325 141 HH TYR 20 HH TYR 20 -0.890 0.752 7.942 142 H TYR 21 H TYR 21 -2.812 2.980 1.176 143 HA TYR 21 HA TYR 21 -3.731 0.435 1.989 144 1HB TYR 21 1HB TYR 21 -4.805 2.775 0.478 145 2HB TYR 21 2HB TYR 21 -5.615 1.258 0.176 146 HD1 TYR 21 1HD TYR 21 -7.346 0.583 1.545 147 HD2 TYR 21 2HD TYR 21 -4.436 3.371 3.081 148 HE1 TYR 21 1HE TYR 21 -8.681 0.822 3.639 149 HE2 TYR 21 2HE TYR 21 -5.769 3.605 5.169 150 HH TYR 21 HH TYR 21 -7.558 2.761 6.391 151 H ALA 22 H ALA 22 -2.747 1.506 -1.267 152 HA ALA 22 HA ALA 22 -3.390 -0.963 -2.592 153 1HB ALA 22 1HB ALA 22 -1.287 1.102 -3.387 154 2HB ALA 22 2HB ALA 22 -2.202 -0.002 -4.443 155 3HB ALA 22 3HB ALA 22 -3.030 1.340 -3.630 156 H SER 23 H SER 23 -0.320 0.343 -1.217 157 HA SER 23 HA SER 23 1.318 -1.906 -1.744 158 1HB SER 23 1HB SER 23 1.678 0.562 -0.501 159 2HB SER 23 2HB SER 23 1.883 -0.578 0.834 160 HG SER 23 HG SER 23 3.219 -0.604 -1.674 161 H LEU 24 H LEU 24 -0.833 -1.289 1.050 162 HA LEU 24 HA LEU 24 -0.201 -3.535 2.621 163 1HB LEU 24 1HB LEU 24 -2.780 -2.007 2.202 164 2HB LEU 24 2HB LEU 24 -2.702 -3.353 3.327 165 HG LEU 24 HG LEU 24 -0.826 -0.968 3.545 166 1HD1 LEU 24 1HD1 LEU 24 -2.600 -0.562 5.555 167 2HD1 LEU 24 2HD1 LEU 24 -2.763 0.177 3.962 168 3HD1 LEU 24 3HD1 LEU 24 -3.698 -1.282 4.363 169 1HD2 LEU 24 1HD2 LEU 24 -0.452 -1.747 5.778 170 2HD2 LEU 24 2HD2 LEU 24 -1.746 -2.952 5.663 171 3HD2 LEU 24 3HD2 LEU 24 -0.248 -3.152 4.736 172 H ARG 25 H ARG 25 -2.658 -3.412 -0.010 173 HA ARG 25 HA ARG 25 -3.282 -6.239 0.212 174 1HB ARG 25 1HB ARG 25 -4.006 -4.049 -1.630 175 2HB ARG 25 2HB ARG 25 -3.600 -5.506 -2.525 176 1HG ARG 25 1HG ARG 25 -5.838 -5.911 -2.159 177 2HG ARG 25 2HG ARG 25 -5.138 -6.749 -0.779 178 1HD ARG 25 1HD ARG 25 -6.847 -5.502 0.219 179 2HD ARG 25 2HD ARG 25 -5.443 -4.444 0.463 180 HE ARG 25 HE ARG 25 -6.924 -4.009 -2.037 181 1HH1 ARG 25 2HH2 ARG 25 -6.864 -3.086 1.314 182 2HH1 ARG 25 1HH2 ARG 25 -7.840 -1.667 1.090 183 1HH2 ARG 25 2HH1 ARG 25 -7.848 -2.003 -2.392 184 2HH2 ARG 25 1HH1 ARG 25 -8.384 -1.059 -1.025 185 H HIS 26 H HIS 26 -0.954 -4.483 -1.828 186 HA HIS 26 HA HIS 26 0.070 -6.834 -3.066 187 1HB HIS 26 1HB HIS 26 0.379 -4.190 -3.507 188 2HB HIS 26 2HB HIS 26 1.891 -4.479 -2.642 189 HD1 HIS 26 1HD HIS 26 3.609 -4.463 -4.673 190 HE1 HIS 26 1HE HIS 26 1.669 -7.200 -7.277 191 H TYR 27 H TYR 27 0.759 -5.467 0.066 192 HA TYR 27 HA TYR 27 3.061 -6.925 0.797 193 1HB TYR 27 1HB TYR 27 1.517 -4.975 1.938 194 2HB TYR 27 2HB TYR 27 0.964 -6.339 2.869 195 HD1 TYR 27 1HD TYR 27 3.935 -4.396 1.800 196 HD2 TYR 27 2HD TYR 27 2.340 -7.250 4.612 197 HE1 TYR 27 1HE TYR 27 5.976 -4.144 3.225 198 HE2 TYR 27 2HE TYR 27 4.349 -6.998 6.029 199 HH TYR 27 HH TYR 27 6.350 -5.970 6.270 200 H LEU 28 H LEU 28 -0.399 -7.703 1.248 201 HA LEU 28 HA LEU 28 -0.066 -10.277 2.480 202 1HB LEU 28 1HB LEU 28 -2.208 -9.473 2.676 203 2HB LEU 28 2HB LEU 28 -2.234 -8.787 1.067 204 HG LEU 28 HG LEU 28 -2.465 -11.126 0.114 205 1HD1 LEU 28 1HD1 LEU 28 -1.689 -12.471 2.046 206 2HD1 LEU 28 2HD1 LEU 28 -3.041 -11.858 3.022 207 3HD1 LEU 28 3HD1 LEU 28 -3.345 -12.884 1.606 208 1HD2 LEU 28 1HD2 LEU 28 -4.330 -9.561 0.345 209 2HD2 LEU 28 2HD2 LEU 28 -4.847 -11.237 0.577 210 3HD2 LEU 28 3HD2 LEU 28 -4.654 -10.166 1.988 211 H ASN 29 H ASN 29 -0.187 -9.297 -0.978 212 HA ASN 29 HA ASN 29 0.120 -11.965 -2.012 213 1HB ASN 29 1HB ASN 29 0.644 -9.189 -3.131 214 2HB ASN 29 2HB ASN 29 1.088 -10.634 -4.027 215 1HD2 ASN 29 1HD2 ASN 29 -0.363 -10.563 -5.705 216 2HD2 ASN 29 2HD2 ASN 29 -2.107 -10.645 -5.395 217 H LEU 30 H LEU 30 2.438 -9.974 -0.380 218 HA LEU 30 HA LEU 30 4.769 -11.255 -1.614 219 1HB LEU 30 1HB LEU 30 4.229 -8.796 -0.215 220 2HB LEU 30 2HB LEU 30 5.310 -9.687 0.811 221 HG LEU 30 HG LEU 30 6.357 -9.950 -1.852 222 1HD1 LEU 30 1HD1 LEU 30 4.827 -7.984 -2.346 223 2HD1 LEU 30 2HD1 LEU 30 5.783 -7.041 -1.190 224 3HD1 LEU 30 3HD1 LEU 30 6.554 -7.707 -2.650 225 1HD2 LEU 30 1HD2 LEU 30 8.257 -8.779 -0.953 226 2HD2 LEU 30 2HD2 LEU 30 7.295 -8.124 0.387 227 3HD2 LEU 30 3HD2 LEU 30 7.620 -9.870 0.293 228 H VAL 31 H VAL 31 3.573 -10.958 1.753 229 HA VAL 31 HA VAL 31 5.107 -13.290 2.635 230 HB VAL 31 HB VAL 31 3.111 -11.438 3.909 231 1HG1 VAL 31 1HG1 VAL 31 4.150 -14.000 5.188 232 2HG1 VAL 31 2HG1 VAL 31 3.496 -12.625 6.103 233 3HG1 VAL 31 3HG1 VAL 31 2.459 -13.496 4.980 234 1HG2 VAL 31 1HG2 VAL 31 5.654 -11.006 3.619 235 2HG2 VAL 31 2HG2 VAL 31 4.948 -10.751 5.218 236 3HG2 VAL 31 3HG2 VAL 31 5.871 -12.228 4.885 237 H THR 32 H THR 32 2.036 -12.964 1.062 238 HA THR 32 HA THR 32 0.359 -14.342 0.541 239 HB THR 32 HB THR 32 1.963 -15.163 -0.915 240 HG1 THR 32 1HG THR 32 0.419 -16.456 -1.339 241 1HG2 THR 32 1HG2 THR 32 2.903 -17.111 1.204 242 2HG2 THR 32 2HG2 THR 32 3.313 -17.203 -0.529 243 3HG2 THR 32 3HG2 THR 32 3.834 -15.817 0.412 244 H ARG 33 H ARG 33 1.100 -14.137 3.382 245 HA ARG 33 HA ARG 33 -0.892 -15.954 4.597 246 1HB ARG 33 1HB ARG 33 2.109 -16.160 4.958 247 2HB ARG 33 2HB ARG 33 1.093 -16.458 6.348 248 1HG ARG 33 1HG ARG 33 -0.263 -18.006 4.636 249 2HG ARG 33 2HG ARG 33 1.284 -18.027 3.787 250 1HD ARG 33 1HD ARG 33 1.638 -18.501 6.685 251 2HD ARG 33 2HD ARG 33 0.414 -19.577 6.019 252 HE ARG 33 HE ARG 33 2.069 -20.778 4.944 253 1HH1 ARG 33 2HH2 ARG 33 3.482 -17.666 5.685 254 2HH1 ARG 33 1HH2 ARG 33 5.080 -18.121 5.163 255 1HH2 ARG 33 2HH1 ARG 33 3.958 -21.380 4.354 256 2HH2 ARG 33 1HH1 ARG 33 5.358 -20.301 4.356 257 H GLN 34 H GLN 34 -0.422 -12.948 4.279 258 HA GLN 34 HA GLN 34 -0.553 -12.253 7.181 259 1HB GLN 34 1HB GLN 34 1.369 -11.349 5.495 260 2HB GLN 34 2HB GLN 34 0.171 -10.082 5.262 261 1HG GLN 34 1HG GLN 34 0.052 -9.795 7.749 262 2HG GLN 34 2HG GLN 34 1.266 -11.070 7.938 263 1HE2 GLN 34 1HE2 GLN 34 1.306 -8.039 8.629 264 2HE2 GLN 34 2HE2 GLN 34 2.803 -7.571 7.819 265 H ARG 35 H ARG 35 -2.725 -12.740 7.273 266 HA ARG 35 HA ARG 35 -4.782 -11.812 5.602 267 1HB ARG 35 1HB ARG 35 -4.641 -12.666 8.483 268 2HB ARG 35 2HB ARG 35 -6.015 -11.671 8.018 269 1HG ARG 35 1HG ARG 35 -6.328 -13.323 6.031 270 2HG ARG 35 2HG ARG 35 -5.267 -14.404 6.931 271 1HD ARG 35 1HD ARG 35 -6.912 -14.949 8.395 272 2HD ARG 35 2HD ARG 35 -7.350 -13.275 8.692 273 HE ARG 35 HE ARG 35 -8.816 -15.107 7.151 274 1HH1 ARG 35 2HH2 ARG 35 -7.853 -11.738 6.900 275 2HH1 ARG 35 1HH2 ARG 35 -9.221 -11.298 5.917 276 1HH2 ARG 35 2HH1 ARG 35 -10.557 -14.503 5.896 277 2HH2 ARG 35 1HH1 ARG 35 -10.739 -12.849 5.382 278 H TYR 36 H TYR 36 -5.154 -9.896 4.899 279 HA TYR 36 HA TYR 36 -4.325 -7.449 6.077 280 1HB TYR 36 1HB TYR 36 -4.613 -7.571 3.728 281 2HB TYR 36 2HB TYR 36 -6.228 -8.253 3.869 282 HD1 TYR 36 1HD TYR 36 -4.406 -5.125 4.981 283 HD2 TYR 36 2HD TYR 36 -8.006 -6.867 3.351 284 HE1 TYR 36 1HE TYR 36 -5.421 -2.865 4.799 285 HE2 TYR 36 2HE TYR 36 -9.002 -4.596 3.136 286 HH TYR 36 HH TYR 36 -7.234 -1.642 4.072 287 1HN NH2 37 NH1 NHE 37 -5.319 -6.081 7.580 288 2HN NH2 37 NH2 NHE 37 -6.924 -6.427 8.219 Start of MODEL 3 1 1H TYR 1 1H TYR 1 14.116 5.785 9.466 2 2H TYR 1 2H TYR 1 12.615 5.862 8.791 3 3H TYR 1 3H TYR 1 12.818 6.262 10.373 4 HA TYR 1 HA TYR 1 13.288 3.580 9.272 5 1HB TYR 1 1HB TYR 1 13.577 4.812 11.993 6 2HB TYR 1 2HB TYR 1 12.965 3.163 11.906 7 HD1 TYR 1 1HD TYR 1 15.957 5.113 11.994 8 HD2 TYR 1 2HD TYR 1 14.262 1.438 10.495 9 HE1 TYR 1 1HE TYR 1 18.238 4.109 11.816 10 HE2 TYR 1 2HE TYR 1 16.536 0.455 10.320 11 HH TYR 1 HH TYR 1 18.896 1.159 10.160 12 HA PRO 2 HA PRO 2 8.725 3.917 9.486 13 1HB PRO 2 1HB PRO 2 8.244 2.585 7.095 14 2HB PRO 2 2HB PRO 2 8.408 4.353 7.278 15 1HG PRO 2 1HG PRO 2 10.335 2.422 6.103 16 2HG PRO 2 2HG PRO 2 10.164 4.181 5.835 17 1HD PRO 2 1HD PRO 2 12.058 2.836 7.524 18 2HD PRO 2 2HD PRO 2 11.815 4.591 7.345 19 H ALA 3 H ALA 3 7.180 1.976 9.320 20 HA ALA 3 HA ALA 3 8.228 -0.250 10.833 21 1HB ALA 3 1HB ALA 3 5.932 -1.042 10.742 22 2HB ALA 3 2HB ALA 3 5.905 0.697 11.022 23 3HB ALA 3 3HB ALA 3 5.547 0.062 9.405 24 H LYS 4 H LYS 4 7.583 -2.545 9.978 25 HA LYS 4 HA LYS 4 9.123 -3.319 7.715 26 1HB LYS 4 1HB LYS 4 7.100 -4.668 9.475 27 2HB LYS 4 2HB LYS 4 7.262 -5.324 7.861 28 1HG LYS 4 1HG LYS 4 8.790 -6.583 9.075 29 2HG LYS 4 2HG LYS 4 9.787 -5.397 8.233 30 1HD LYS 4 1HD LYS 4 9.160 -4.075 10.620 31 2HD LYS 4 2HD LYS 4 9.236 -5.745 11.150 32 1HE LYS 4 1HE LYS 4 11.461 -4.730 9.372 33 2HE LYS 4 2HE LYS 4 11.331 -4.021 10.985 34 1HZ LYS 4 1HZ LYS 4 12.595 -5.795 11.479 35 2HZ LYS 4 2HZ LYS 4 11.140 -6.533 11.634 36 3HZ LYS 4 3HZ LYS 4 12.020 -6.750 10.262 37 HA PRO 5 HA PRO 5 5.386 -3.046 4.857 38 1HB PRO 5 1HB PRO 5 3.030 -1.860 5.711 39 2HB PRO 5 2HB PRO 5 3.356 -3.612 5.712 40 1HG PRO 5 1HG PRO 5 3.323 -1.716 8.014 41 2HG PRO 5 2HG PRO 5 3.010 -3.485 7.982 42 1HD PRO 5 1HD PRO 5 5.382 -2.170 8.773 43 2HD PRO 5 2HD PRO 5 5.184 -3.916 8.501 44 H GLU 6 H GLU 6 4.613 -1.300 3.479 45 HA GLU 6 HA GLU 6 6.376 0.902 3.597 46 1HB GLU 6 1HB GLU 6 4.961 -0.200 1.626 47 2HB GLU 6 2HB GLU 6 3.783 1.043 2.103 48 1HG GLU 6 1HG GLU 6 4.868 2.638 1.125 49 2HG GLU 6 2HG GLU 6 6.413 2.251 1.838 50 H ALA 7 H ALA 7 5.783 3.241 3.703 51 HA ALA 7 HA ALA 7 3.517 3.844 5.466 52 1HB ALA 7 1HB ALA 7 6.207 4.781 6.435 53 2HB ALA 7 2HB ALA 7 4.745 4.339 7.359 54 3HB ALA 7 3HB ALA 7 5.780 3.069 6.718 55 HA PRO 8 HA PRO 8 3.780 7.711 3.331 56 1HB PRO 8 1HB PRO 8 2.853 9.537 5.196 57 2HB PRO 8 2HB PRO 8 1.813 8.375 4.335 58 1HG PRO 8 1HG PRO 8 2.750 8.258 7.154 59 2HG PRO 8 2HG PRO 8 1.247 7.628 6.409 60 1HD PRO 8 1HD PRO 8 3.579 6.166 7.038 61 2HD PRO 8 2HD PRO 8 2.221 5.590 6.025 62 H GLY 9 H GLY 9 4.965 9.736 3.176 63 1HA GLY 9 1HA GLY 9 6.735 10.768 5.130 64 2HA GLY 9 2HA GLY 9 7.627 9.673 4.049 65 H GLU 10 H GLU 10 8.231 12.385 4.111 66 HA GLU 10 HA GLU 10 8.302 14.368 2.977 67 1HB GLU 10 1HB GLU 10 8.748 12.208 0.977 68 2HB GLU 10 2HB GLU 10 8.395 13.790 0.301 69 1HG GLU 10 1HG GLU 10 10.163 14.780 1.812 70 2HG GLU 10 2HG GLU 10 10.678 13.123 2.154 71 H ASP 11 H ASP 11 6.205 14.923 3.805 72 HA ASP 11 HA ASP 11 4.225 16.037 3.587 73 1HB ASP 11 1HB ASP 11 5.473 16.668 1.201 74 2HB ASP 11 2HB ASP 11 3.972 15.955 0.631 75 H ALA 12 H ALA 12 2.730 14.636 4.477 76 HA ALA 12 HA ALA 12 1.987 12.167 3.152 77 1HB ALA 12 1HB ALA 12 0.792 11.653 5.065 78 2HB ALA 12 2HB ALA 12 2.080 12.678 5.714 79 3HB ALA 12 3HB ALA 12 0.451 13.343 5.478 80 H SER 13 H SER 13 1.566 13.428 1.186 81 HA SER 13 HA SER 13 -0.661 15.110 0.773 82 1HB SER 13 1HB SER 13 0.102 15.177 -1.376 83 2HB SER 13 2HB SER 13 1.512 14.388 -0.681 84 HG SER 13 HG SER 13 1.031 12.994 -2.221 85 HA PRO 14 HA PRO 14 -4.106 12.363 0.344 86 1HB PRO 14 1HB PRO 14 -5.401 13.017 -2.007 87 2HB PRO 14 2HB PRO 14 -5.459 13.975 -0.500 88 1HG PRO 14 1HG PRO 14 -3.910 14.516 -3.001 89 2HG PRO 14 2HG PRO 14 -4.575 15.673 -1.807 90 1HD PRO 14 1HD PRO 14 -1.912 14.769 -2.019 91 2HD PRO 14 2HD PRO 14 -2.595 15.667 -0.633 92 H GLU 15 H GLU 15 -1.677 12.268 -2.174 93 HA GLU 15 HA GLU 15 -2.571 9.747 -3.387 94 1HB GLU 15 1HB GLU 15 -1.310 11.207 -4.764 95 2HB GLU 15 2HB GLU 15 -0.033 11.423 -3.573 96 1HG GLU 15 1HG GLU 15 0.816 9.222 -3.875 97 2HG GLU 15 2HG GLU 15 -0.601 8.700 -4.792 98 H GLU 16 H GLU 16 -0.727 10.708 -0.521 99 HA GLU 16 HA GLU 16 0.708 8.275 -0.208 100 1HB GLU 16 1HB GLU 16 0.601 10.737 1.099 101 2HB GLU 16 2HB GLU 16 -0.068 9.636 2.296 102 1HG GLU 16 1HG GLU 16 2.345 9.874 2.559 103 2HG GLU 16 2HG GLU 16 1.931 8.229 2.107 104 H LEU 17 H LEU 17 -2.654 9.098 0.577 105 HA LEU 17 HA LEU 17 -3.134 6.763 2.188 106 1HB LEU 17 1HB LEU 17 -4.738 8.895 0.970 107 2HB LEU 17 2HB LEU 17 -5.527 7.355 0.732 108 HG LEU 17 HG LEU 17 -6.319 8.421 2.751 109 1HD1 LEU 17 1HD1 LEU 17 -5.908 6.607 4.403 110 2HD1 LEU 17 2HD1 LEU 17 -6.340 6.030 2.787 111 3HD1 LEU 17 3HD1 LEU 17 -4.670 5.924 3.346 112 1HD2 LEU 17 1HD2 LEU 17 -4.310 9.745 3.296 113 2HD2 LEU 17 2HD2 LEU 17 -4.931 8.849 4.692 114 3HD2 LEU 17 3HD2 LEU 17 -3.480 8.274 3.846 115 H SER 18 H SER 18 -3.222 7.254 -1.304 116 HA SER 18 HA SER 18 -4.099 4.581 -2.027 117 1HB SER 18 1HB SER 18 -4.351 5.898 -3.839 118 2HB SER 18 2HB SER 18 -3.055 7.000 -3.396 119 HG SER 18 HG SER 18 -1.632 5.820 -4.414 120 H ARG 19 H ARG 19 -0.948 6.019 -1.229 121 HA ARG 19 HA ARG 19 0.656 3.744 -1.937 122 1HB ARG 19 1HB ARG 19 2.342 5.042 -1.283 123 2HB ARG 19 2HB ARG 19 1.172 6.296 -1.049 124 1HG ARG 19 1HG ARG 19 2.174 6.438 0.984 125 2HG ARG 19 2HG ARG 19 1.047 5.219 1.456 126 1HD ARG 19 1HD ARG 19 2.903 4.281 2.261 127 2HD ARG 19 2HD ARG 19 2.923 3.542 0.659 128 HE ARG 19 HE ARG 19 4.665 5.671 1.765 129 1HH1 ARG 19 2HH2 ARG 19 4.211 3.546 -1.015 130 2HH1 ARG 19 1HH2 ARG 19 5.582 4.203 -1.828 131 1HH2 ARG 19 2HH1 ARG 19 6.377 6.449 0.634 132 2HH2 ARG 19 1HH1 ARG 19 6.798 5.770 -0.924 133 H TYR 20 H TYR 20 -1.194 4.491 0.973 134 HA TYR 20 HA TYR 20 -0.068 2.352 2.566 135 1HB TYR 20 1HB TYR 20 -1.084 4.507 3.402 136 2HB TYR 20 2HB TYR 20 -2.665 3.901 2.958 137 HD1 TYR 20 1HD TYR 20 0.253 3.425 5.204 138 HD2 TYR 20 2HD TYR 20 -3.807 2.262 4.348 139 HE1 TYR 20 1HE TYR 20 0.098 2.338 7.440 140 HE2 TYR 20 2HE TYR 20 -3.961 1.174 6.579 141 HH TYR 20 HH TYR 20 -2.424 0.231 8.322 142 H TYR 21 H TYR 21 -3.187 2.814 0.903 143 HA TYR 21 HA TYR 21 -4.269 0.219 1.378 144 1HB TYR 21 1HB TYR 21 -4.736 2.414 -0.649 145 2HB TYR 21 2HB TYR 21 -5.493 0.850 -0.887 146 HD1 TYR 21 1HD TYR 21 -6.735 -0.194 1.137 147 HD2 TYR 21 2HD TYR 21 -5.963 4.010 0.663 148 HE1 TYR 21 1HE TYR 21 -8.619 0.311 2.681 149 HE2 TYR 21 2HE TYR 21 -7.910 4.520 2.160 150 HH TYR 21 HH TYR 21 -9.774 1.922 3.718 151 H ALA 22 H ALA 22 -2.554 1.433 -1.599 152 HA ALA 22 HA ALA 22 -2.574 -1.146 -2.809 153 1HB ALA 22 1HB ALA 22 -1.359 -0.182 -4.526 154 2HB ALA 22 2HB ALA 22 -2.161 1.229 -3.835 155 3HB ALA 22 3HB ALA 22 -0.457 0.891 -3.447 156 H SER 23 H SER 23 -0.167 0.447 -0.627 157 HA SER 23 HA SER 23 1.800 -1.594 -0.675 158 1HB SER 23 1HB SER 23 2.369 0.367 0.476 159 2HB SER 23 2HB SER 23 0.935 0.303 1.520 160 HG SER 23 HG SER 23 1.812 -1.237 2.711 161 H LEU 24 H LEU 24 -1.040 -1.307 1.603 162 HA LEU 24 HA LEU 24 -0.457 -3.676 2.997 163 1HB LEU 24 1HB LEU 24 -2.366 -3.302 4.129 164 2HB LEU 24 2HB LEU 24 -2.298 -1.773 3.299 165 HG LEU 24 HG LEU 24 -3.807 -3.043 1.497 166 1HD1 LEU 24 1HD1 LEU 24 -4.647 -4.541 3.999 167 2HD1 LEU 24 2HD1 LEU 24 -5.208 -4.764 2.324 168 3HD1 LEU 24 3HD1 LEU 24 -3.581 -5.260 2.800 169 1HD2 LEU 24 1HD2 LEU 24 -5.608 -2.492 3.713 170 2HD2 LEU 24 2HD2 LEU 24 -4.404 -1.212 3.503 171 3HD2 LEU 24 3HD2 LEU 24 -5.406 -1.716 2.141 172 H ARG 25 H ARG 25 -2.250 -3.272 -0.021 173 HA ARG 25 HA ARG 25 -2.913 -6.063 -0.358 174 1HB ARG 25 1HB ARG 25 -3.966 -3.973 -1.494 175 2HB ARG 25 2HB ARG 25 -2.592 -4.047 -2.612 176 1HG ARG 25 1HG ARG 25 -3.192 -6.433 -3.110 177 2HG ARG 25 2HG ARG 25 -4.613 -6.270 -2.065 178 1HD ARG 25 1HD ARG 25 -5.753 -4.939 -3.560 179 2HD ARG 25 2HD ARG 25 -4.279 -4.217 -4.224 180 HE ARG 25 HE ARG 25 -4.210 -6.920 -4.930 181 1HH1 ARG 25 2HH2 ARG 25 -6.242 -4.178 -5.707 182 2HH1 ARG 25 1HH2 ARG 25 -6.534 -4.688 -7.344 183 1HH2 ARG 25 2HH1 ARG 25 -4.643 -7.603 -7.025 184 2HH2 ARG 25 1HH1 ARG 25 -5.650 -6.630 -8.056 185 H HIS 26 H HIS 26 -0.195 -4.057 -1.611 186 HA HIS 26 HA HIS 26 1.083 -6.177 -3.028 187 1HB HIS 26 1HB HIS 26 1.530 -3.470 -2.771 188 2HB HIS 26 2HB HIS 26 2.850 -4.107 -1.811 189 HD1 HIS 26 1HD HIS 26 4.933 -4.037 -3.448 190 HE1 HIS 26 1HE HIS 26 3.108 -5.450 -7.017 191 H TYR 27 H TYR 27 1.214 -5.236 0.369 192 HA TYR 27 HA TYR 27 3.285 -7.011 1.210 193 1HB TYR 27 1HB TYR 27 1.696 -4.956 2.362 194 2HB TYR 27 2HB TYR 27 1.271 -6.378 3.267 195 HD1 TYR 27 1HD TYR 27 4.295 -4.693 1.819 196 HD2 TYR 27 2HD TYR 27 2.588 -6.820 5.162 197 HE1 TYR 27 1HE TYR 27 6.486 -4.596 3.001 198 HE2 TYR 27 2HE TYR 27 4.774 -6.674 6.362 199 HH TYR 27 HH TYR 27 7.480 -4.843 5.142 200 H LEU 28 H LEU 28 -0.274 -7.281 1.495 201 HA LEU 28 HA LEU 28 -0.398 -9.948 2.478 202 1HB LEU 28 1HB LEU 28 -2.385 -8.806 2.655 203 2HB LEU 28 2HB LEU 28 -2.218 -8.028 1.087 204 HG LEU 28 HG LEU 28 -2.798 -10.228 -0.023 205 1HD1 LEU 28 1HD1 LEU 28 -2.327 -11.785 1.852 206 2HD1 LEU 28 2HD1 LEU 28 -3.605 -11.013 2.814 207 3HD1 LEU 28 3HD1 LEU 28 -4.005 -11.899 1.324 208 1HD2 LEU 28 1HD2 LEU 28 -4.832 -8.946 1.824 209 2HD2 LEU 28 2HD2 LEU 28 -4.381 -8.412 0.190 210 3HD2 LEU 28 3HD2 LEU 28 -5.197 -9.963 0.409 211 H ASN 29 H ASN 29 -0.359 -8.769 -0.949 212 HA ASN 29 HA ASN 29 -0.330 -11.418 -2.066 213 1HB ASN 29 1HB ASN 29 0.409 -8.648 -3.082 214 2HB ASN 29 2HB ASN 29 0.709 -10.086 -4.053 215 1HD2 ASN 29 1HD2 ASN 29 -0.753 -9.015 -5.575 216 2HD2 ASN 29 2HD2 ASN 29 -2.462 -9.442 -5.361 217 H LEU 30 H LEU 30 2.196 -9.728 -0.415 218 HA LEU 30 HA LEU 30 4.361 -11.204 -1.752 219 1HB LEU 30 1HB LEU 30 4.134 -8.743 -0.234 220 2HB LEU 30 2HB LEU 30 5.150 -9.778 0.684 221 HG LEU 30 HG LEU 30 6.093 -10.056 -1.999 222 1HD1 LEU 30 1HD1 LEU 30 6.634 -7.655 -2.531 223 2HD1 LEU 30 2HD1 LEU 30 4.910 -8.058 -2.685 224 3HD1 LEU 30 3HD1 LEU 30 5.483 -7.162 -1.268 225 1HD2 LEU 30 1HD2 LEU 30 8.117 -9.290 -1.144 226 2HD2 LEU 30 2HD2 LEU 30 7.340 -8.249 0.073 227 3HD2 LEU 30 3HD2 LEU 30 7.330 -10.015 0.259 228 H VAL 31 H VAL 31 3.216 -10.824 1.614 229 HA VAL 31 HA VAL 31 4.648 -13.215 2.511 230 HB VAL 31 HB VAL 31 2.483 -11.609 3.916 231 1HG1 VAL 31 1HG1 VAL 31 4.506 -13.641 4.963 232 2HG1 VAL 31 2HG1 VAL 31 3.615 -12.519 6.013 233 3HG1 VAL 31 3HG1 VAL 31 2.737 -13.728 5.078 234 1HG2 VAL 31 1HG2 VAL 31 4.134 -10.267 4.911 235 2HG2 VAL 31 2HG2 VAL 31 5.452 -11.386 4.494 236 3HG2 VAL 31 3HG2 VAL 31 4.709 -10.364 3.253 237 H THR 32 H THR 32 1.592 -12.659 0.990 238 HA THR 32 HA THR 32 -0.223 -13.884 0.517 239 HB THR 32 HB THR 32 1.208 -14.804 -1.074 240 HG1 THR 32 1HG THR 32 -0.367 -16.596 0.349 241 1HG2 THR 32 1HG2 THR 32 3.153 -15.551 0.123 242 2HG2 THR 32 2HG2 THR 32 2.201 -16.744 1.040 243 3HG2 THR 32 3HG2 THR 32 2.456 -16.954 -0.704 244 H ARG 33 H ARG 33 0.339 -13.668 3.269 245 HA ARG 33 HA ARG 33 -1.531 -15.455 4.544 246 1HB ARG 33 1HB ARG 33 0.508 -16.942 4.073 247 2HB ARG 33 2HB ARG 33 1.422 -15.952 5.172 248 1HG ARG 33 1HG ARG 33 -1.203 -17.035 6.192 249 2HG ARG 33 2HG ARG 33 0.025 -18.225 5.788 250 1HD ARG 33 1HD ARG 33 1.467 -16.355 7.285 251 2HD ARG 33 2HD ARG 33 -0.118 -16.357 8.067 252 HE ARG 33 HE ARG 33 0.695 -19.047 7.609 253 1HH1 ARG 33 2HH2 ARG 33 1.576 -16.342 9.632 254 2HH1 ARG 33 1HH2 ARG 33 2.288 -17.336 10.884 255 1HH2 ARG 33 2HH1 ARG 33 1.664 -20.300 9.170 256 2HH2 ARG 33 1HH1 ARG 33 2.329 -19.574 10.603 257 H GLN 34 H GLN 34 -1.466 -12.686 4.555 258 HA GLN 34 HA GLN 34 -0.891 -12.191 7.415 259 1HB GLN 34 1HB GLN 34 0.912 -11.200 5.652 260 2HB GLN 34 2HB GLN 34 -0.289 -9.914 5.576 261 1HG GLN 34 1HG GLN 34 1.195 -9.239 7.281 262 2HG GLN 34 2HG GLN 34 -0.185 -9.888 8.168 263 1HE2 GLN 34 1HE2 GLN 34 3.253 -10.044 7.829 264 2HE2 GLN 34 2HE2 GLN 34 3.407 -11.547 8.768 265 H ARG 35 H ARG 35 -2.675 -11.641 8.353 266 HA ARG 35 HA ARG 35 -5.003 -10.657 6.847 267 1HB ARG 35 1HB ARG 35 -6.154 -10.727 9.029 268 2HB ARG 35 2HB ARG 35 -5.406 -12.258 8.618 269 1HG ARG 35 1HG ARG 35 -3.529 -10.660 10.185 270 2HG ARG 35 2HG ARG 35 -5.079 -10.701 11.007 271 1HD ARG 35 1HD ARG 35 -5.068 -13.077 11.155 272 2HD ARG 35 2HD ARG 35 -3.788 -13.234 9.933 273 HE ARG 35 HE ARG 35 -2.778 -11.689 12.081 274 1HH1 ARG 35 2HH2 ARG 35 -3.696 -15.003 11.500 275 2HH1 ARG 35 1HH2 ARG 35 -2.614 -15.640 12.712 276 1HH2 ARG 35 2HH1 ARG 35 -1.375 -12.516 13.568 277 2HH2 ARG 35 1HH1 ARG 35 -1.241 -14.225 13.820 278 H TYR 36 H TYR 36 -6.012 -8.684 7.194 279 HA TYR 36 HA TYR 36 -4.410 -6.340 7.506 280 1HB TYR 36 1HB TYR 36 -6.403 -6.298 6.186 281 2HB TYR 36 2HB TYR 36 -7.388 -6.946 7.490 282 HD1 TYR 36 1HD TYR 36 -5.911 -3.908 6.064 283 HD2 TYR 36 2HD TYR 36 -8.053 -5.563 9.417 284 HE1 TYR 36 1HE TYR 36 -6.459 -1.602 6.867 285 HE2 TYR 36 2HE TYR 36 -8.573 -3.276 10.228 286 HH TYR 36 HH TYR 36 -8.104 -1.015 9.954 287 1HN NH2 37 NH1 NHE 37 -4.499 -4.697 9.277 288 2HN NH2 37 NH2 NHE 37 -4.836 -5.271 10.902 Start of MODEL 4 1 1H TYR 1 1H TYR 1 15.169 -8.883 -0.544 2 2H TYR 1 2H TYR 1 14.044 -7.703 -0.229 3 3H TYR 1 3H TYR 1 15.538 -7.603 0.443 4 HA TYR 1 HA TYR 1 14.150 -10.022 1.028 5 1HB TYR 1 1HB TYR 1 14.905 -9.372 3.375 6 2HB TYR 1 2HB TYR 1 16.166 -9.629 2.199 7 HD1 TYR 1 1HD TYR 1 14.086 -6.829 3.699 8 HD2 TYR 1 2HD TYR 1 17.884 -8.037 2.006 9 HE1 TYR 1 1HE TYR 1 14.995 -4.566 4.113 10 HE2 TYR 1 2HE TYR 1 18.792 -5.769 2.475 11 HH TYR 1 HH TYR 1 18.042 -3.790 4.327 12 HA PRO 2 HA PRO 2 10.376 -8.052 2.430 13 1HB PRO 2 1HB PRO 2 9.490 -9.891 4.254 14 2HB PRO 2 2HB PRO 2 9.419 -10.149 2.489 15 1HG PRO 2 1HG PRO 2 11.328 -11.336 4.478 16 2HG PRO 2 2HG PRO 2 10.731 -12.013 2.933 17 1HD PRO 2 1HD PRO 2 13.203 -10.740 3.416 18 2HD PRO 2 2HD PRO 2 12.525 -11.183 1.818 19 H ALA 3 H ALA 3 9.410 -7.119 4.351 20 HA ALA 3 HA ALA 3 10.449 -7.054 6.932 21 1HB ALA 3 1HB ALA 3 11.397 -4.631 6.776 22 2HB ALA 3 2HB ALA 3 12.419 -5.927 6.185 23 3HB ALA 3 3HB ALA 3 11.512 -4.919 5.039 24 H LYS 4 H LYS 4 9.587 -4.939 7.994 25 HA LYS 4 HA LYS 4 6.869 -4.628 7.959 26 1HB LYS 4 1HB LYS 4 7.318 -2.346 8.979 27 2HB LYS 4 2HB LYS 4 8.097 -3.709 9.744 28 1HG LYS 4 1HG LYS 4 9.521 -1.710 9.648 29 2HG LYS 4 2HG LYS 4 10.274 -3.084 8.838 30 1HD LYS 4 1HD LYS 4 9.909 -2.154 6.684 31 2HD LYS 4 2HD LYS 4 8.675 -1.036 7.298 32 1HE LYS 4 1HE LYS 4 10.403 0.338 6.821 33 2HE LYS 4 2HE LYS 4 10.578 0.124 8.567 34 1HZ LYS 4 1HZ LYS 4 12.560 -0.912 8.229 35 2HZ LYS 4 2HZ LYS 4 12.007 -1.805 6.950 36 3HZ LYS 4 3HZ LYS 4 12.511 -0.267 6.723 37 HA PRO 5 HA PRO 5 5.779 -2.482 4.329 38 1HB PRO 5 1HB PRO 5 3.509 -1.065 5.028 39 2HB PRO 5 2HB PRO 5 3.563 -2.821 4.732 40 1HG PRO 5 1HG PRO 5 3.433 -1.371 7.338 41 2HG PRO 5 2HG PRO 5 2.815 -2.992 6.902 42 1HD PRO 5 1HD PRO 5 5.205 -2.400 8.297 43 2HD PRO 5 2HD PRO 5 4.766 -3.983 7.590 44 H GLU 6 H GLU 6 5.455 -0.355 3.277 45 HA GLU 6 HA GLU 6 7.512 1.420 3.981 46 1HB GLU 6 1HB GLU 6 5.970 1.132 1.764 47 2HB GLU 6 2HB GLU 6 5.136 2.495 2.494 48 1HG GLU 6 1HG GLU 6 6.701 3.610 1.218 49 2HG GLU 6 2HG GLU 6 7.564 3.534 2.746 50 H ALA 7 H ALA 7 7.519 3.517 4.868 51 HA ALA 7 HA ALA 7 5.152 4.421 6.367 52 1HB ALA 7 1HB ALA 7 6.068 4.284 8.463 53 2HB ALA 7 2HB ALA 7 6.642 2.777 7.735 54 3HB ALA 7 3HB ALA 7 7.742 4.160 7.888 55 HA PRO 8 HA PRO 8 7.448 7.891 4.433 56 1HB PRO 8 1HB PRO 8 5.215 9.394 3.773 57 2HB PRO 8 2HB PRO 8 5.937 8.143 2.733 58 1HG PRO 8 1HG PRO 8 3.431 7.997 4.324 59 2HG PRO 8 2HG PRO 8 3.926 7.054 2.894 60 1HD PRO 8 1HD PRO 8 4.004 6.218 5.601 61 2HD PRO 8 2HD PRO 8 4.627 5.349 4.164 62 H GLY 9 H GLY 9 7.585 10.161 5.130 63 1HA GLY 9 1HA GLY 9 6.148 11.158 7.392 64 2HA GLY 9 2HA GLY 9 7.780 10.598 7.828 65 H GLU 10 H GLU 10 7.048 13.269 7.996 66 HA GLU 10 HA GLU 10 7.824 15.369 7.583 67 1HB GLU 10 1HB GLU 10 9.996 13.861 6.992 68 2HB GLU 10 2HB GLU 10 9.692 14.539 5.417 69 1HG GLU 10 1HG GLU 10 11.070 16.159 6.167 70 2HG GLU 10 2HG GLU 10 9.572 16.835 6.777 71 H ASP 11 H ASP 11 7.095 13.482 4.719 72 HA ASP 11 HA ASP 11 5.541 15.734 3.532 73 1HB ASP 11 1HB ASP 11 7.976 14.648 2.584 74 2HB ASP 11 2HB ASP 11 6.776 13.832 1.611 75 H ALA 12 H ALA 12 4.928 13.078 5.066 76 HA ALA 12 HA ALA 12 3.431 11.392 3.277 77 1HB ALA 12 1HB ALA 12 3.134 11.533 6.298 78 2HB ALA 12 2HB ALA 12 2.828 10.164 5.217 79 3HB ALA 12 3HB ALA 12 4.484 10.723 5.500 80 H SER 13 H SER 13 2.421 13.322 2.313 81 HA SER 13 HA SER 13 0.347 14.806 3.472 82 1HB SER 13 1HB SER 13 0.112 15.715 1.397 83 2HB SER 13 2HB SER 13 1.627 14.882 1.098 84 HG SER 13 HG SER 13 0.622 13.468 -0.140 85 HA PRO 14 HA PRO 14 -3.211 12.192 3.619 86 1HB PRO 14 1HB PRO 14 -5.295 13.567 2.432 87 2HB PRO 14 2HB PRO 14 -4.631 13.921 4.055 88 1HG PRO 14 1HG PRO 14 -4.204 15.401 1.486 89 2HG PRO 14 2HG PRO 14 -4.211 16.020 3.167 90 1HD PRO 14 1HD PRO 14 -1.973 15.420 1.563 91 2HD PRO 14 2HD PRO 14 -1.927 15.713 3.328 92 H GLU 15 H GLU 15 -2.038 13.138 0.483 93 HA GLU 15 HA GLU 15 -3.665 11.208 -0.996 94 1HB GLU 15 1HB GLU 15 -1.993 13.391 -1.690 95 2HB GLU 15 2HB GLU 15 -1.079 11.983 -2.201 96 1HG GLU 15 1HG GLU 15 -3.747 11.478 -3.072 97 2HG GLU 15 2HG GLU 15 -3.529 13.204 -3.301 98 H GLU 16 H GLU 16 -0.646 11.168 0.861 99 HA GLU 16 HA GLU 16 0.343 8.737 -0.337 100 1HB GLU 16 1HB GLU 16 1.370 10.665 1.478 101 2HB GLU 16 2HB GLU 16 1.221 9.202 2.422 102 1HG GLU 16 1HG GLU 16 3.086 8.395 1.523 103 2HG GLU 16 2HG GLU 16 2.361 8.377 -0.055 104 H LEU 17 H LEU 17 -1.893 9.475 2.287 105 HA LEU 17 HA LEU 17 -1.988 6.879 3.450 106 1HB LEU 17 1HB LEU 17 -3.405 9.272 3.802 107 2HB LEU 17 2HB LEU 17 -4.622 8.198 3.145 108 HG LEU 17 HG LEU 17 -3.735 6.477 4.967 109 1HD1 LEU 17 1HD1 LEU 17 -3.029 7.819 7.055 110 2HD1 LEU 17 2HD1 LEU 17 -1.804 7.584 5.798 111 3HD1 LEU 17 3HD1 LEU 17 -2.639 9.145 5.942 112 1HD2 LEU 17 1HD2 LEU 17 -5.946 7.176 5.098 113 2HD2 LEU 17 2HD2 LEU 17 -5.283 7.666 6.658 114 3HD2 LEU 17 3HD2 LEU 17 -5.521 8.878 5.386 115 H SER 18 H SER 18 -3.588 8.144 0.517 116 HA SER 18 HA SER 18 -5.123 5.754 -0.056 117 1HB SER 18 1HB SER 18 -4.171 7.807 -2.076 118 2HB SER 18 2HB SER 18 -5.600 6.760 -2.149 119 HG SER 18 HG SER 18 -5.800 8.128 0.076 120 H ARG 19 H ARG 19 -1.745 6.517 -0.429 121 HA ARG 19 HA ARG 19 -1.205 4.507 -2.484 122 1HB ARG 19 1HB ARG 19 0.834 5.454 -2.559 123 2HB ARG 19 2HB ARG 19 0.122 6.718 -1.602 124 1HG ARG 19 1HG ARG 19 1.982 6.354 -0.373 125 2HG ARG 19 2HG ARG 19 0.974 5.225 0.482 126 1HD ARG 19 1HD ARG 19 2.258 3.503 -0.046 127 2HD ARG 19 2HD ARG 19 2.214 3.897 -1.774 128 HE ARG 19 HE ARG 19 3.911 5.692 -0.245 129 1HH1 ARG 19 2HH2 ARG 19 3.923 2.600 -1.833 130 2HH1 ARG 19 1HH2 ARG 19 5.664 2.558 -2.016 131 1HH2 ARG 19 2HH1 ARG 19 6.124 5.653 -0.526 132 2HH2 ARG 19 1HH1 ARG 19 6.873 4.270 -1.295 133 H TYR 20 H TYR 20 -1.439 4.578 0.989 134 HA TYR 20 HA TYR 20 -0.010 2.115 1.527 135 1HB TYR 20 1HB TYR 20 -0.201 4.106 3.035 136 2HB TYR 20 2HB TYR 20 -1.892 3.707 3.286 137 HD1 TYR 20 1HD TYR 20 1.570 2.237 3.582 138 HD2 TYR 20 2HD TYR 20 -2.489 2.260 5.049 139 HE1 TYR 20 1HE TYR 20 2.228 0.724 5.438 140 HE2 TYR 20 2HE TYR 20 -1.840 0.738 6.901 141 HH TYR 20 HH TYR 20 -0.148 -0.423 7.865 142 H TYR 21 H TYR 21 -2.445 2.181 -0.302 143 HA TYR 21 HA TYR 21 -4.093 0.034 0.928 144 1HB TYR 21 1HB TYR 21 -4.789 2.361 -0.852 145 2HB TYR 21 2HB TYR 21 -5.766 0.910 -0.886 146 HD1 TYR 21 1HD TYR 21 -7.627 0.815 0.499 147 HD2 TYR 21 2HD TYR 21 -4.285 3.259 1.663 148 HE1 TYR 21 1HE TYR 21 -8.904 1.636 2.488 149 HE2 TYR 21 2HE TYR 21 -5.529 4.070 3.634 150 HH TYR 21 HH TYR 21 -7.499 3.988 4.763 151 H ALA 22 H ALA 22 -2.945 1.267 -2.246 152 HA ALA 22 HA ALA 22 -3.395 -1.167 -3.642 153 1HB ALA 22 1HB ALA 22 -1.206 0.817 -4.363 154 2HB ALA 22 2HB ALA 22 -2.273 -0.120 -5.433 155 3HB ALA 22 3HB ALA 22 -2.918 1.253 -4.520 156 H SER 23 H SER 23 -0.519 0.089 -1.942 157 HA SER 23 HA SER 23 1.182 -2.165 -2.538 158 1HB SER 23 1HB SER 23 1.644 0.307 -1.453 159 2HB SER 23 2HB SER 23 1.665 -0.695 0.012 160 HG SER 23 HG SER 23 3.360 -0.747 -2.226 161 H LEU 24 H LEU 24 -1.087 -1.492 0.169 162 HA LEU 24 HA LEU 24 -0.446 -3.569 1.908 163 1HB LEU 24 1HB LEU 24 -2.160 -2.733 3.016 164 2HB LEU 24 2HB LEU 24 -2.472 -1.660 1.686 165 HG LEU 24 HG LEU 24 -4.075 -3.388 0.736 166 1HD1 LEU 24 1HD1 LEU 24 -3.041 -4.997 2.942 167 2HD1 LEU 24 2HD1 LEU 24 -4.791 -4.804 3.091 168 3HD1 LEU 24 3HD1 LEU 24 -4.105 -5.451 1.599 169 1HD2 LEU 24 1HD2 LEU 24 -4.631 -2.151 3.434 170 2HD2 LEU 24 2HD2 LEU 24 -5.026 -1.529 1.818 171 3HD2 LEU 24 3HD2 LEU 24 -5.868 -2.938 2.413 172 H ARG 25 H ARG 25 -2.575 -3.726 -0.938 173 HA ARG 25 HA ARG 25 -3.210 -6.514 -0.630 174 1HB ARG 25 1HB ARG 25 -4.413 -4.710 -2.053 175 2HB ARG 25 2HB ARG 25 -3.160 -5.010 -3.277 176 1HG ARG 25 1HG ARG 25 -3.791 -7.493 -3.147 177 2HG ARG 25 2HG ARG 25 -5.121 -7.027 -2.085 178 1HD ARG 25 1HD ARG 25 -6.389 -6.597 -3.883 179 2HD ARG 25 2HD ARG 25 -5.290 -5.287 -4.322 180 HE ARG 25 HE ARG 25 -4.409 -7.966 -5.135 181 1HH1 ARG 25 2HH2 ARG 25 -6.222 -5.166 -6.185 182 2HH1 ARG 25 1HH2 ARG 25 -6.116 -5.566 -7.874 183 1HH2 ARG 25 2HH1 ARG 25 -4.284 -8.486 -7.321 184 2HH2 ARG 25 1HH1 ARG 25 -5.118 -7.508 -8.478 185 H HIS 26 H HIS 26 -0.706 -4.835 -2.540 186 HA HIS 26 HA HIS 26 0.385 -7.261 -3.606 187 1HB HIS 26 1HB HIS 26 0.748 -4.636 -4.190 188 2HB HIS 26 2HB HIS 26 2.206 -4.932 -3.247 189 HD1 HIS 26 1HD HIS 26 4.042 -5.146 -5.130 190 HE1 HIS 26 1HE HIS 26 2.125 -7.934 -7.716 191 H TYR 27 H TYR 27 0.774 -5.647 -0.537 192 HA TYR 27 HA TYR 27 2.935 -7.258 0.440 193 1HB TYR 27 1HB TYR 27 1.304 -5.046 1.360 194 2HB TYR 27 2HB TYR 27 1.336 -6.271 2.596 195 HD1 TYR 27 1HD TYR 27 2.940 -3.388 1.603 196 HD2 TYR 27 2HD TYR 27 3.842 -7.446 2.684 197 HE1 TYR 27 1HE TYR 27 5.264 -2.726 2.216 198 HE2 TYR 27 2HE TYR 27 6.126 -6.779 3.411 199 HH TYR 27 HH TYR 27 7.437 -4.835 3.996 200 H LEU 28 H LEU 28 -0.599 -7.600 0.621 201 HA LEU 28 HA LEU 28 -0.777 -9.778 2.401 202 1HB LEU 28 1HB LEU 28 -2.832 -8.919 1.905 203 2HB LEU 28 2HB LEU 28 -2.427 -8.591 0.254 204 HG LEU 28 HG LEU 28 -2.674 -11.076 -0.245 205 1HD1 LEU 28 1HD1 LEU 28 -3.650 -11.023 2.616 206 2HD1 LEU 28 2HD1 LEU 28 -4.341 -12.166 1.446 207 3HD1 LEU 28 3HD1 LEU 28 -2.612 -12.209 1.804 208 1HD2 LEU 28 1HD2 LEU 28 -5.276 -9.943 0.707 209 2HD2 LEU 28 2HD2 LEU 28 -4.397 -9.171 -0.617 210 3HD2 LEU 28 3HD2 LEU 28 -4.884 -10.860 -0.757 211 H ASN 29 H ASN 29 -0.139 -9.860 -1.113 212 HA ASN 29 HA ASN 29 0.268 -12.747 -1.057 213 1HB ASN 29 1HB ASN 29 0.755 -12.652 -3.355 214 2HB ASN 29 2HB ASN 29 -0.606 -11.577 -3.059 215 1HD2 ASN 29 1HD2 ASN 29 -0.433 -9.619 -4.189 216 2HD2 ASN 29 2HD2 ASN 29 1.201 -8.972 -4.559 217 H LEU 30 H LEU 30 2.170 -10.410 0.224 218 HA LEU 30 HA LEU 30 4.747 -11.672 -0.523 219 1HB LEU 30 1HB LEU 30 3.899 -9.014 -0.460 220 2HB LEU 30 2HB LEU 30 4.738 -9.145 1.055 221 HG LEU 30 HG LEU 30 6.381 -10.403 -0.978 222 1HD1 LEU 30 1HD1 LEU 30 6.710 -8.475 -2.510 223 2HD1 LEU 30 2HD1 LEU 30 5.075 -9.166 -2.634 224 3HD1 LEU 30 3HD1 LEU 30 5.326 -7.651 -1.760 225 1HD2 LEU 30 1HD2 LEU 30 8.042 -8.952 -0.259 226 2HD2 LEU 30 2HD2 LEU 30 6.898 -7.653 0.159 227 3HD2 LEU 30 3HD2 LEU 30 7.017 -9.102 1.177 228 H VAL 31 H VAL 31 2.922 -10.481 2.304 229 HA VAL 31 HA VAL 31 4.576 -11.832 4.275 230 HB VAL 31 HB VAL 31 1.759 -10.700 4.508 231 1HG1 VAL 31 1HG1 VAL 31 3.727 -11.686 6.614 232 2HG1 VAL 31 2HG1 VAL 31 2.402 -10.563 6.992 233 3HG1 VAL 31 3HG1 VAL 31 2.034 -12.178 6.382 234 1HG2 VAL 31 1HG2 VAL 31 3.364 -8.989 3.929 235 2HG2 VAL 31 2HG2 VAL 31 2.942 -8.794 5.627 236 3HG2 VAL 31 3HG2 VAL 31 4.503 -9.534 5.175 237 H THR 32 H THR 32 2.044 -12.945 2.161 238 HA THR 32 HA THR 32 1.297 -15.284 3.665 239 HB THR 32 HB THR 32 -0.068 -14.335 1.791 240 HG1 THR 32 1HG THR 32 0.834 -16.991 1.731 241 1HG2 THR 32 1HG2 THR 32 1.713 -15.939 -0.079 242 2HG2 THR 32 2HG2 THR 32 0.399 -14.824 -0.473 243 3HG2 THR 32 3HG2 THR 32 1.942 -14.210 0.177 244 H ARG 33 H ARG 33 4.318 -14.697 2.857 245 HA ARG 33 HA ARG 33 5.048 -17.511 2.772 246 1HB ARG 33 1HB ARG 33 4.594 -16.544 0.284 247 2HB ARG 33 2HB ARG 33 6.236 -15.949 0.464 248 1HG ARG 33 1HG ARG 33 6.499 -18.539 1.413 249 2HG ARG 33 2HG ARG 33 5.175 -18.761 0.277 250 1HD ARG 33 1HD ARG 33 7.669 -17.280 -0.593 251 2HD ARG 33 2HD ARG 33 7.739 -19.032 -0.378 252 HE ARG 33 HE ARG 33 5.470 -18.435 -1.980 253 1HH1 ARG 33 2HH2 ARG 33 8.953 -18.443 -2.236 254 2HH1 ARG 33 1HH2 ARG 33 8.957 -18.843 -3.937 255 1HH2 ARG 33 2HH1 ARG 33 5.503 -18.952 -4.185 256 2HH2 ARG 33 1HH1 ARG 33 7.031 -19.051 -5.021 257 H GLN 34 H GLN 34 5.532 -15.662 4.762 258 HA GLN 34 HA GLN 34 8.494 -15.409 4.631 259 1HB GLN 34 1HB GLN 34 7.040 -13.296 4.000 260 2HB GLN 34 2HB GLN 34 6.874 -13.089 5.723 261 1HG GLN 34 1HG GLN 34 9.654 -13.627 4.666 262 2HG GLN 34 2HG GLN 34 8.847 -12.145 4.197 263 1HE2 GLN 34 1HE2 GLN 34 10.460 -13.787 6.910 264 2HE2 GLN 34 2HE2 GLN 34 10.360 -12.326 7.901 265 H ARG 35 H ARG 35 8.127 -17.382 5.927 266 HA ARG 35 HA ARG 35 8.040 -18.586 7.887 267 1HB ARG 35 1HB ARG 35 10.135 -17.340 8.225 268 2HB ARG 35 2HB ARG 35 9.237 -16.034 9.003 269 1HG ARG 35 1HG ARG 35 8.422 -17.993 10.659 270 2HG ARG 35 2HG ARG 35 9.822 -18.832 10.003 271 1HD ARG 35 1HD ARG 35 10.649 -17.744 11.910 272 2HD ARG 35 2HD ARG 35 11.121 -16.643 10.599 273 HE ARG 35 HE ARG 35 8.529 -15.939 11.634 274 1HH1 ARG 35 2HH2 ARG 35 11.889 -15.675 12.423 275 2HH1 ARG 35 1HH2 ARG 35 11.697 -14.287 13.481 276 1HH2 ARG 35 2HH1 ARG 35 8.247 -14.310 13.193 277 2HH2 ARG 35 1HH1 ARG 35 9.652 -13.486 13.819 278 H TYR 36 H TYR 36 5.796 -18.761 7.920 279 HA TYR 36 HA TYR 36 4.000 -16.996 9.186 280 1HB TYR 36 1HB TYR 36 3.613 -19.084 7.682 281 2HB TYR 36 2HB TYR 36 3.685 -20.017 9.171 282 HD1 TYR 36 1HD TYR 36 1.815 -19.957 10.752 283 HD2 TYR 36 2HD TYR 36 1.877 -17.371 7.301 284 HE1 TYR 36 1HE TYR 36 -0.576 -19.357 11.152 285 HE2 TYR 36 2HE TYR 36 -0.494 -16.768 7.698 286 HH TYR 36 HH TYR 36 -2.248 -16.960 9.106 287 1HN NH2 37 NH1 NHE 37 5.585 -19.934 10.723 288 2HN NH2 37 NH2 NHE 37 5.301 -19.294 12.338 Start of MODEL 5 1 1H TYR 1 1H TYR 1 7.767 3.677 15.842 2 2H TYR 1 2H TYR 1 7.122 3.546 17.352 3 3H TYR 1 3H TYR 1 8.762 3.508 17.153 4 HA TYR 1 HA TYR 1 8.530 1.303 17.207 5 1HB TYR 1 1HB TYR 1 6.406 0.159 16.817 6 2HB TYR 1 2HB TYR 1 6.222 1.449 17.980 7 HD1 TYR 1 1HD TYR 1 5.084 3.653 17.249 8 HD2 TYR 1 2HD TYR 1 5.062 0.060 14.842 9 HE1 TYR 1 1HE TYR 1 3.265 4.570 15.861 10 HE2 TYR 1 2HE TYR 1 3.225 0.986 13.480 11 HH TYR 1 HH TYR 1 1.300 3.309 14.366 12 HA PRO 2 HA PRO 2 9.505 0.623 12.914 13 1HB PRO 2 1HB PRO 2 9.606 -2.127 12.741 14 2HB PRO 2 2HB PRO 2 10.887 -1.110 13.456 15 1HG PRO 2 1HG PRO 2 8.849 -2.815 14.826 16 2HG PRO 2 2HG PRO 2 10.481 -2.330 15.375 17 1HD PRO 2 1HD PRO 2 7.990 -1.207 16.149 18 2HD PRO 2 2HD PRO 2 9.608 -0.545 16.517 19 H ALA 3 H ALA 3 8.627 -0.132 10.916 20 HA ALA 3 HA ALA 3 5.918 -1.310 10.937 21 1HB ALA 3 1HB ALA 3 5.117 0.334 9.362 22 2HB ALA 3 2HB ALA 3 5.728 1.182 10.796 23 3HB ALA 3 3HB ALA 3 6.702 1.129 9.313 24 H LYS 4 H LYS 4 6.343 -3.212 9.978 25 HA LYS 4 HA LYS 4 8.318 -3.840 8.017 26 1HB LYS 4 1HB LYS 4 5.692 -5.021 8.891 27 2HB LYS 4 2HB LYS 4 6.328 -5.554 7.345 28 1HG LYS 4 1HG LYS 4 7.949 -6.816 8.249 29 2HG LYS 4 2HG LYS 4 8.431 -5.568 9.391 30 1HD LYS 4 1HD LYS 4 7.640 -6.890 11.009 31 2HD LYS 4 2HD LYS 4 6.038 -6.403 10.517 32 1HE LYS 4 1HE LYS 4 5.936 -8.729 10.610 33 2HE LYS 4 2HE LYS 4 6.059 -8.396 8.882 34 1HZ LYS 4 1HZ LYS 4 7.605 -10.175 9.949 35 2HZ LYS 4 2HZ LYS 4 8.266 -9.129 8.865 36 3HZ LYS 4 3HZ LYS 4 8.495 -8.911 10.470 37 HA PRO 5 HA PRO 5 5.470 -2.534 4.536 38 1HB PRO 5 1HB PRO 5 3.140 -1.152 4.962 39 2HB PRO 5 2HB PRO 5 3.239 -2.930 4.849 40 1HG PRO 5 1HG PRO 5 2.931 -1.230 7.298 41 2HG PRO 5 2HG PRO 5 2.332 -2.882 6.973 42 1HD PRO 5 1HD PRO 5 4.626 -2.145 8.439 43 2HD PRO 5 2HD PRO 5 4.224 -3.791 7.860 44 H GLU 6 H GLU 6 5.219 -0.499 3.369 45 HA GLU 6 HA GLU 6 7.208 1.303 4.107 46 1HB GLU 6 1HB GLU 6 6.010 0.811 1.836 47 2HB GLU 6 2HB GLU 6 4.896 2.095 2.304 48 1HG GLU 6 1HG GLU 6 6.535 3.759 2.235 49 2HG GLU 6 2HG GLU 6 7.867 2.655 2.493 50 H ALA 7 H ALA 7 7.195 3.489 4.794 51 HA ALA 7 HA ALA 7 4.796 4.371 6.263 52 1HB ALA 7 1HB ALA 7 6.355 3.018 7.730 53 2HB ALA 7 2HB ALA 7 7.540 4.336 7.540 54 3HB ALA 7 3HB ALA 7 5.957 4.653 8.285 55 HA PRO 8 HA PRO 8 6.423 8.015 4.112 56 1HB PRO 8 1HB PRO 8 4.358 9.735 4.791 57 2HB PRO 8 2HB PRO 8 4.395 8.571 3.433 58 1HG PRO 8 1HG PRO 8 2.921 8.339 6.028 59 2HG PRO 8 2HG PRO 8 2.497 7.679 4.426 60 1HD PRO 8 1HD PRO 8 3.738 6.360 6.614 61 2HD PRO 8 2HD PRO 8 3.562 5.719 4.957 62 H GLY 9 H GLY 9 7.178 10.139 4.746 63 1HA GLY 9 1HA GLY 9 8.267 10.188 7.468 64 2HA GLY 9 2HA GLY 9 8.594 11.328 6.144 65 H GLU 10 H GLU 10 8.302 13.091 7.585 66 HA GLU 10 HA GLU 10 5.821 13.525 9.001 67 1HB GLU 10 1HB GLU 10 8.466 14.494 9.139 68 2HB GLU 10 2HB GLU 10 7.528 15.911 8.688 69 1HG GLU 10 1HG GLU 10 6.276 15.858 10.682 70 2HG GLU 10 2HG GLU 10 6.456 14.125 10.886 71 H ASP 11 H ASP 11 5.597 13.103 6.154 72 HA ASP 11 HA ASP 11 3.972 15.423 5.343 73 1HB ASP 11 1HB ASP 11 4.926 15.435 3.146 74 2HB ASP 11 2HB ASP 11 6.179 15.690 4.341 75 H ALA 12 H ALA 12 3.393 12.650 6.396 76 HA ALA 12 HA ALA 12 2.201 11.037 4.411 77 1HB ALA 12 1HB ALA 12 1.170 9.874 6.217 78 2HB ALA 12 2HB ALA 12 2.773 10.410 6.791 79 3HB ALA 12 3HB ALA 12 1.310 11.265 7.310 80 H SER 13 H SER 13 1.373 12.892 3.177 81 HA SER 13 HA SER 13 -0.955 14.326 3.856 82 1HB SER 13 1HB SER 13 -0.734 15.243 1.765 83 2HB SER 13 2HB SER 13 0.851 14.495 1.870 84 HG SER 13 HG SER 13 0.301 13.104 0.377 85 HA PRO 14 HA PRO 14 -4.329 11.545 3.088 86 1HB PRO 14 1HB PRO 14 -6.124 12.890 1.471 87 2HB PRO 14 2HB PRO 14 -5.881 13.212 3.213 88 1HG PRO 14 1HG PRO 14 -4.923 14.785 0.850 89 2HG PRO 14 2HG PRO 14 -5.357 15.359 2.490 90 1HD PRO 14 1HD PRO 14 -2.779 14.879 1.458 91 2HD PRO 14 2HD PRO 14 -3.167 15.145 3.182 92 H GLU 15 H GLU 15 -2.457 12.666 0.357 93 HA GLU 15 HA GLU 15 -3.598 10.763 -1.550 94 1HB GLU 15 1HB GLU 15 -2.393 12.974 -2.067 95 2HB GLU 15 2HB GLU 15 -0.889 12.141 -1.695 96 1HG GLU 15 1HG GLU 15 -2.529 10.522 -3.518 97 2HG GLU 15 2HG GLU 15 -2.433 12.169 -4.119 98 H GLU 16 H GLU 16 -1.017 10.797 0.903 99 HA GLU 16 HA GLU 16 0.316 8.466 -0.046 100 1HB GLU 16 1HB GLU 16 0.655 10.363 2.079 101 2HB GLU 16 2HB GLU 16 0.576 8.790 2.849 102 1HG GLU 16 1HG GLU 16 2.660 8.312 2.208 103 2HG GLU 16 2HG GLU 16 2.279 8.518 0.518 104 H LEU 17 H LEU 17 -2.507 8.841 1.986 105 HA LEU 17 HA LEU 17 -2.711 6.165 3.014 106 1HB LEU 17 1HB LEU 17 -4.522 8.464 2.419 107 2HB LEU 17 2HB LEU 17 -5.320 6.906 2.423 108 HG LEU 17 HG LEU 17 -3.467 7.601 4.729 109 1HD1 LEU 17 1HD1 LEU 17 -5.589 8.498 5.870 110 2HD1 LEU 17 2HD1 LEU 17 -4.763 9.551 4.706 111 3HD1 LEU 17 3HD1 LEU 17 -6.247 8.701 4.224 112 1HD2 LEU 17 1HD2 LEU 17 -5.900 5.811 4.317 113 2HD2 LEU 17 2HD2 LEU 17 -4.242 5.348 4.756 114 3HD2 LEU 17 3HD2 LEU 17 -5.258 6.201 5.924 115 H SER 18 H SER 18 -3.423 7.467 -0.209 116 HA SER 18 HA SER 18 -4.595 4.990 -1.247 117 1HB SER 18 1HB SER 18 -3.416 7.340 -2.796 118 2HB SER 18 2HB SER 18 -4.443 6.043 -3.425 119 HG SER 18 HG SER 18 -5.141 8.042 -1.548 120 H ARG 19 H ARG 19 -1.338 6.216 -0.780 121 HA ARG 19 HA ARG 19 -0.032 4.310 -2.565 122 1HB ARG 19 1HB ARG 19 1.833 5.464 -2.072 123 2HB ARG 19 2HB ARG 19 0.777 6.613 -1.309 124 1HG ARG 19 1HG ARG 19 2.241 6.369 0.396 125 2HG ARG 19 2HG ARG 19 1.221 5.057 0.877 126 1HD ARG 19 1HD ARG 19 2.988 3.736 0.862 127 2HD ARG 19 2HD ARG 19 2.972 3.809 -0.894 128 HE ARG 19 HE ARG 19 4.797 5.280 -0.838 129 1HH1 ARG 19 2HH2 ARG 19 3.565 5.025 2.425 130 2HH1 ARG 19 1HH2 ARG 19 4.857 5.995 3.099 131 1HH2 ARG 19 2HH1 ARG 19 6.539 6.209 0.096 132 2HH2 ARG 19 1HH1 ARG 19 6.501 6.728 1.756 133 H TYR 20 H TYR 20 -1.118 4.385 0.769 134 HA TYR 20 HA TYR 20 0.358 2.028 1.579 135 1HB TYR 20 1HB TYR 20 -0.260 3.927 3.092 136 2HB TYR 20 2HB TYR 20 -1.947 3.450 2.971 137 HD1 TYR 20 1HD TYR 20 1.426 1.942 3.769 138 HD2 TYR 20 2HD TYR 20 -2.798 2.052 4.676 139 HE1 TYR 20 1HE TYR 20 1.808 0.463 5.706 140 HE2 TYR 20 2HE TYR 20 -2.399 0.550 6.636 141 HH TYR 20 HH TYR 20 0.833 -0.279 7.692 142 H TYR 21 H TYR 21 -3.146 2.664 1.116 143 HA TYR 21 HA TYR 21 -4.149 0.041 1.487 144 1HB TYR 21 1HB TYR 21 -4.975 2.526 0.023 145 2HB TYR 21 2HB TYR 21 -5.731 1.041 -0.502 146 HD1 TYR 21 1HD TYR 21 -4.834 2.496 2.894 147 HD2 TYR 21 2HD TYR 21 -7.840 0.749 0.339 148 HE1 TYR 21 1HE TYR 21 -6.477 2.597 4.758 149 HE2 TYR 21 2HE TYR 21 -9.493 0.891 2.202 150 HH TYR 21 HH TYR 21 -8.610 1.567 5.453 151 H ALA 22 H ALA 22 -2.786 1.479 -1.502 152 HA ALA 22 HA ALA 22 -3.186 -0.850 -3.120 153 1HB ALA 22 1HB ALA 22 -0.949 1.121 -3.642 154 2HB ALA 22 2HB ALA 22 -2.096 0.361 -4.770 155 3HB ALA 22 3HB ALA 22 -2.630 1.684 -3.722 156 H SER 23 H SER 23 -0.356 0.327 -1.227 157 HA SER 23 HA SER 23 1.371 -1.847 -1.869 158 1HB SER 23 1HB SER 23 1.713 0.486 -0.468 159 2HB SER 23 2HB SER 23 1.668 -0.679 0.855 160 HG SER 23 HG SER 23 3.344 -0.644 -1.424 161 H LEU 24 H LEU 24 -1.016 -1.462 0.760 162 HA LEU 24 HA LEU 24 -0.485 -3.744 2.306 163 1HB LEU 24 1HB LEU 24 -2.951 -2.111 1.719 164 2HB LEU 24 2HB LEU 24 -3.147 -3.631 2.555 165 HG LEU 24 HG LEU 24 -1.436 -1.318 3.539 166 1HD1 LEU 24 1HD1 LEU 24 -3.859 -0.895 3.629 167 2HD1 LEU 24 2HD1 LEU 24 -4.120 -2.458 4.439 168 3HD1 LEU 24 3HD1 LEU 24 -3.223 -1.169 5.257 169 1HD2 LEU 24 1HD2 LEU 24 -1.761 -4.160 4.447 170 2HD2 LEU 24 2HD2 LEU 24 -0.367 -3.076 4.586 171 3HD2 LEU 24 3HD2 LEU 24 -1.728 -2.915 5.700 172 H ARG 25 H ARG 25 -2.731 -3.501 -0.491 173 HA ARG 25 HA ARG 25 -3.354 -6.287 -0.535 174 1HB ARG 25 1HB ARG 25 -4.533 -4.384 -1.756 175 2HB ARG 25 2HB ARG 25 -3.257 -4.483 -2.983 176 1HG ARG 25 1HG ARG 25 -3.876 -6.705 -3.607 177 2HG ARG 25 2HG ARG 25 -4.806 -6.959 -2.120 178 1HD ARG 25 1HD ARG 25 -6.488 -5.357 -2.791 179 2HD ARG 25 2HD ARG 25 -5.587 -4.931 -4.244 180 HE ARG 25 HE ARG 25 -7.227 -7.299 -3.772 181 1HH1 ARG 25 2HH2 ARG 25 -4.816 -5.957 -5.860 182 2HH1 ARG 25 1HH2 ARG 25 -5.180 -7.011 -7.208 183 1HH2 ARG 25 2HH1 ARG 25 -7.651 -8.713 -5.482 184 2HH2 ARG 25 1HH1 ARG 25 -6.857 -8.485 -6.998 185 H HIS 26 H HIS 26 -0.709 -4.495 -2.089 186 HA HIS 26 HA HIS 26 0.399 -6.805 -3.398 187 1HB HIS 26 1HB HIS 26 0.850 -4.128 -3.577 188 2HB HIS 26 2HB HIS 26 2.241 -4.595 -2.615 189 HD1 HIS 26 1HD HIS 26 4.226 -4.796 -4.343 190 HE1 HIS 26 1HE HIS 26 2.251 -6.846 -7.505 191 H TYR 27 H TYR 27 0.819 -5.430 -0.183 192 HA TYR 27 HA TYR 27 2.890 -7.071 0.816 193 1HB TYR 27 1HB TYR 27 1.218 -4.964 1.763 194 2HB TYR 27 2HB TYR 27 1.011 -6.271 2.885 195 HD1 TYR 27 1HD TYR 27 3.330 -3.826 1.448 196 HD2 TYR 27 2HD TYR 27 2.933 -7.145 4.152 197 HE1 TYR 27 1HE TYR 27 5.635 -3.402 2.300 198 HE2 TYR 27 2HE TYR 27 5.244 -6.716 5.017 199 HH TYR 27 HH TYR 27 7.168 -4.000 4.308 200 H LEU 28 H LEU 28 -0.629 -7.500 0.820 201 HA LEU 28 HA LEU 28 -0.838 -9.886 2.342 202 1HB LEU 28 1HB LEU 28 -2.858 -8.846 1.878 203 2HB LEU 28 2HB LEU 28 -2.443 -8.512 0.215 204 HG LEU 28 HG LEU 28 -2.727 -10.982 -0.295 205 1HD1 LEU 28 1HD1 LEU 28 -4.570 -11.516 1.886 206 2HD1 LEU 28 2HD1 LEU 28 -3.216 -12.475 1.269 207 3HD1 LEU 28 3HD1 LEU 28 -2.933 -11.258 2.515 208 1HD2 LEU 28 1HD2 LEU 28 -5.088 -9.321 0.623 209 2HD2 LEU 28 2HD2 LEU 28 -4.348 -9.389 -0.996 210 3HD2 LEU 28 3HD2 LEU 28 -5.194 -10.809 -0.360 211 H ASN 29 H ASN 29 -0.258 -9.513 -1.185 212 HA ASN 29 HA ASN 29 0.195 -12.382 -1.504 213 1HB ASN 29 1HB ASN 29 0.630 -10.088 -3.436 214 2HB ASN 29 2HB ASN 29 0.768 -11.808 -3.826 215 1HD2 ASN 29 1HD2 ASN 29 -0.903 -10.575 -5.437 216 2HD2 ASN 29 2HD2 ASN 29 -2.572 -10.907 -4.909 217 H LEU 30 H LEU 30 2.114 -10.138 -0.059 218 HA LEU 30 HA LEU 30 4.692 -11.221 -1.077 219 1HB LEU 30 1HB LEU 30 3.785 -8.633 -0.300 220 2HB LEU 30 2HB LEU 30 4.850 -9.124 0.971 221 HG LEU 30 HG LEU 30 6.191 -9.750 -1.510 222 1HD1 LEU 30 1HD1 LEU 30 4.744 -8.311 -2.755 223 2HD1 LEU 30 2HD1 LEU 30 4.830 -7.033 -1.531 224 3HD1 LEU 30 3HD1 LEU 30 6.259 -7.429 -2.506 225 1HD2 LEU 30 1HD2 LEU 30 7.670 -7.805 -0.724 226 2HD2 LEU 30 2HD2 LEU 30 6.565 -7.664 0.662 227 3HD2 LEU 30 3HD2 LEU 30 7.458 -9.185 0.377 228 H VAL 31 H VAL 31 3.087 -10.469 2.051 229 HA VAL 31 HA VAL 31 4.828 -12.109 3.652 230 HB VAL 31 HB VAL 31 2.039 -11.006 4.136 231 1HG1 VAL 31 1HG1 VAL 31 3.824 -12.623 5.997 232 2HG1 VAL 31 2HG1 VAL 31 2.631 -11.458 6.613 233 3HG1 VAL 31 3HG1 VAL 31 2.093 -12.834 5.647 234 1HG2 VAL 31 1HG2 VAL 31 3.924 -9.370 3.944 235 2HG2 VAL 31 2HG2 VAL 31 3.222 -9.408 5.565 236 3HG2 VAL 31 3HG2 VAL 31 4.773 -10.218 5.247 237 H THR 32 H THR 32 2.108 -12.961 1.623 238 HA THR 32 HA THR 32 1.765 -15.633 2.699 239 HB THR 32 HB THR 32 0.136 -14.179 1.335 240 HG1 THR 32 1HG THR 32 -0.981 -15.875 1.250 241 1HG2 THR 32 1HG2 THR 32 -0.032 -14.554 -1.014 242 2HG2 THR 32 2HG2 THR 32 1.641 -14.023 -0.717 243 3HG2 THR 32 3HG2 THR 32 1.290 -15.731 -1.010 244 H ARG 33 H ARG 33 4.452 -14.416 1.232 245 HA ARG 33 HA ARG 33 5.393 -17.114 0.528 246 1HB ARG 33 1HB ARG 33 4.368 -15.982 -1.518 247 2HB ARG 33 2HB ARG 33 5.680 -14.826 -1.465 248 1HG ARG 33 1HG ARG 33 6.435 -17.750 -1.410 249 2HG ARG 33 2HG ARG 33 5.643 -17.193 -2.867 250 1HD ARG 33 1HD ARG 33 7.568 -16.431 -3.664 251 2HD ARG 33 2HD ARG 33 7.620 -15.242 -2.362 252 HE ARG 33 HE ARG 33 8.597 -17.903 -1.612 253 1HH1 ARG 33 2HH2 ARG 33 9.527 -14.733 -2.717 254 2HH1 ARG 33 1HH2 ARG 33 11.206 -14.924 -2.295 255 1HH2 ARG 33 2HH1 ARG 33 10.758 -18.133 -1.047 256 2HH2 ARG 33 1HH1 ARG 33 11.854 -16.807 -1.208 257 H GLN 34 H GLN 34 6.016 -15.453 2.802 258 HA GLN 34 HA GLN 34 8.925 -15.138 2.277 259 1HB GLN 34 1HB GLN 34 7.327 -12.912 2.448 260 2HB GLN 34 2HB GLN 34 7.730 -13.146 4.144 261 1HG GLN 34 1HG GLN 34 9.340 -11.644 3.125 262 2HG GLN 34 2HG GLN 34 10.167 -13.150 3.516 263 1HE2 GLN 34 1HE2 GLN 34 11.763 -13.417 1.869 264 2HE2 GLN 34 2HE2 GLN 34 11.293 -13.240 0.166 265 H ARG 35 H ARG 35 10.232 -15.048 4.263 266 HA ARG 35 HA ARG 35 9.577 -17.302 5.915 267 1HB ARG 35 1HB ARG 35 11.917 -16.063 5.164 268 2HB ARG 35 2HB ARG 35 11.770 -15.440 6.800 269 1HG ARG 35 1HG ARG 35 11.458 -18.414 6.225 270 2HG ARG 35 2HG ARG 35 13.058 -17.678 6.303 271 1HD ARG 35 1HD ARG 35 12.724 -16.957 8.589 272 2HD ARG 35 2HD ARG 35 11.039 -17.503 8.569 273 HE ARG 35 HE ARG 35 12.696 -19.710 7.900 274 1HH1 ARG 35 2HH2 ARG 35 11.540 -17.937 10.699 275 2HH1 ARG 35 1HH2 ARG 35 11.847 -19.262 11.763 276 1HH2 ARG 35 2HH1 ARG 35 13.092 -21.368 9.356 277 2HH2 ARG 35 1HH1 ARG 35 12.751 -21.116 11.038 278 H TYR 36 H TYR 36 8.912 -17.433 7.972 279 HA TYR 36 HA TYR 36 7.778 -14.996 9.221 280 1HB TYR 36 1HB TYR 36 6.638 -17.450 8.532 281 2HB TYR 36 2HB TYR 36 6.883 -17.592 10.258 282 HD1 TYR 36 1HD TYR 36 5.793 -15.919 11.804 283 HD2 TYR 36 2HD TYR 36 5.018 -15.959 7.556 284 HE1 TYR 36 1HE TYR 36 3.711 -14.558 12.152 285 HE2 TYR 36 2HE TYR 36 2.958 -14.628 7.908 286 HH TYR 36 HH TYR 36 1.369 -14.056 9.657 287 1HN NH2 37 NH1 NHE 37 9.326 -14.117 10.639 288 2HN NH2 37 NH2 NHE 37 10.128 -15.137 11.826 Start of MODEL 6 1 1H TYR 1 1H TYR 1 11.648 -8.826 11.640 2 2H TYR 1 2H TYR 1 11.624 -7.426 12.515 3 3H TYR 1 3H TYR 1 10.208 -8.155 12.086 4 HA TYR 1 HA TYR 1 12.156 -6.894 10.280 5 1HB TYR 1 1HB TYR 1 9.545 -8.267 9.572 6 2HB TYR 1 2HB TYR 1 10.698 -7.569 8.459 7 HD1 TYR 1 1HD TYR 1 9.509 -10.571 9.613 8 HD2 TYR 1 2HD TYR 1 13.284 -8.589 8.874 9 HE1 TYR 1 1HE TYR 1 10.663 -12.774 9.414 10 HE2 TYR 1 2HE TYR 1 14.402 -10.793 8.711 11 HH TYR 1 HH TYR 1 14.146 -13.093 8.870 12 HA PRO 2 HA PRO 2 9.040 -3.788 11.798 13 1HB PRO 2 1HB PRO 2 10.754 -1.928 12.869 14 2HB PRO 2 2HB PRO 2 10.108 -3.315 13.783 15 1HG PRO 2 1HG PRO 2 12.852 -2.929 12.642 16 2HG PRO 2 2HG PRO 2 12.332 -3.866 14.078 17 1HD PRO 2 1HD PRO 2 12.887 -4.854 11.451 18 2HD PRO 2 2HD PRO 2 12.193 -5.758 12.830 19 H ALA 3 H ALA 3 8.732 -1.607 10.966 20 HA ALA 3 HA ALA 3 8.447 -0.333 9.098 21 1HB ALA 3 1HB ALA 3 10.281 1.201 8.765 22 2HB ALA 3 2HB ALA 3 10.168 0.794 10.493 23 3HB ALA 3 3HB ALA 3 11.434 0.056 9.483 24 H LYS 4 H LYS 4 8.556 -2.952 8.320 25 HA LYS 4 HA LYS 4 10.205 -3.200 5.903 26 1HB LYS 4 1HB LYS 4 8.775 -5.038 7.670 27 2HB LYS 4 2HB LYS 4 8.268 -5.306 6.020 28 1HG LYS 4 1HG LYS 4 10.127 -6.720 6.491 29 2HG LYS 4 2HG LYS 4 10.606 -5.542 5.276 30 1HD LYS 4 1HD LYS 4 11.858 -4.224 6.948 31 2HD LYS 4 2HD LYS 4 11.173 -5.188 8.241 32 1HE LYS 4 1HE LYS 4 13.117 -6.331 8.118 33 2HE LYS 4 2HE LYS 4 12.271 -7.206 6.836 34 1HZ LYS 4 1HZ LYS 4 14.385 -6.569 5.994 35 2HZ LYS 4 2HZ LYS 4 13.351 -5.533 5.254 36 3HZ LYS 4 3HZ LYS 4 14.256 -5.033 6.545 37 HA PRO 5 HA PRO 5 6.158 -2.732 3.593 38 1HB PRO 5 1HB PRO 5 3.864 -1.903 4.959 39 2HB PRO 5 2HB PRO 5 4.228 -3.564 4.459 40 1HG PRO 5 1HG PRO 5 4.305 -2.402 7.173 41 2HG PRO 5 2HG PRO 5 4.234 -4.114 6.671 42 1HD PRO 5 1HD PRO 5 6.508 -2.617 7.576 43 2HD PRO 5 2HD PRO 5 6.466 -4.313 7.025 44 H GLU 6 H GLU 6 5.268 -0.855 2.655 45 HA GLU 6 HA GLU 6 6.744 1.499 3.205 46 1HB GLU 6 1HB GLU 6 5.345 0.611 1.081 47 2HB GLU 6 2HB GLU 6 4.087 1.610 1.797 48 1HG GLU 6 1HG GLU 6 4.983 3.341 0.787 49 2HG GLU 6 2HG GLU 6 6.379 3.270 1.842 50 H ALA 7 H ALA 7 5.928 3.592 3.931 51 HA ALA 7 HA ALA 7 3.597 3.478 5.733 52 1HB ALA 7 1HB ALA 7 5.861 2.807 6.892 53 2HB ALA 7 2HB ALA 7 6.231 4.545 6.783 54 3HB ALA 7 3HB ALA 7 4.807 3.984 7.681 55 HA PRO 8 HA PRO 8 3.238 7.585 4.317 56 1HB PRO 8 1HB PRO 8 1.971 8.827 6.466 57 2HB PRO 8 2HB PRO 8 1.147 7.829 5.230 58 1HG PRO 8 1HG PRO 8 1.785 7.175 8.047 59 2HG PRO 8 2HG PRO 8 0.549 6.476 6.955 60 1HD PRO 8 1HD PRO 8 3.071 5.362 7.647 61 2HD PRO 8 2HD PRO 8 1.955 4.783 6.373 62 H GLY 9 H GLY 9 3.739 9.885 4.734 63 1HA GLY 9 1HA GLY 9 6.386 10.254 5.881 64 2HA GLY 9 2HA GLY 9 5.336 11.504 5.206 65 H GLU 10 H GLU 10 6.647 12.349 7.324 66 HA GLU 10 HA GLU 10 5.671 11.726 9.876 67 1HB GLU 10 1HB GLU 10 7.577 13.516 8.810 68 2HB GLU 10 2HB GLU 10 6.409 14.553 9.624 69 1HG GLU 10 1HG GLU 10 6.619 12.904 11.630 70 2HG GLU 10 2HG GLU 10 7.998 12.227 10.764 71 H ASP 11 H ASP 11 4.071 13.558 7.480 72 HA ASP 11 HA ASP 11 1.979 14.486 9.408 73 1HB ASP 11 1HB ASP 11 3.355 16.113 7.859 74 2HB ASP 11 2HB ASP 11 2.284 15.527 6.590 75 H ALA 12 H ALA 12 2.544 11.944 7.382 76 HA ALA 12 HA ALA 12 1.436 10.752 5.767 77 1HB ALA 12 1HB ALA 12 0.768 9.954 8.051 78 2HB ALA 12 2HB ALA 12 -0.723 10.889 7.899 79 3HB ALA 12 3HB ALA 12 -0.401 9.559 6.767 80 H SER 13 H SER 13 1.276 12.194 4.053 81 HA SER 13 HA SER 13 -0.625 14.180 3.672 82 1HB SER 13 1HB SER 13 0.272 14.389 1.555 83 2HB SER 13 2HB SER 13 1.554 13.486 2.349 84 HG SER 13 HG SER 13 1.171 11.738 1.185 85 HA PRO 14 HA PRO 14 -4.428 12.254 2.633 86 1HB PRO 14 1HB PRO 14 -5.414 13.594 0.410 87 2HB PRO 14 2HB PRO 14 -5.434 14.212 2.088 88 1HG PRO 14 1HG PRO 14 -3.621 14.966 -0.171 89 2HG PRO 14 2HG PRO 14 -4.176 15.954 1.213 90 1HD PRO 14 1HD PRO 14 -1.689 14.675 0.925 91 2HD PRO 14 2HD PRO 14 -2.335 15.338 2.457 92 H GLU 15 H GLU 15 -2.095 12.469 -0.006 93 HA GLU 15 HA GLU 15 -3.260 10.289 -1.568 94 1HB GLU 15 1HB GLU 15 -1.401 12.419 -1.967 95 2HB GLU 15 2HB GLU 15 -0.459 10.948 -2.165 96 1HG GLU 15 1HG GLU 15 -1.769 10.168 -3.954 97 2HG GLU 15 2HG GLU 15 -3.158 11.167 -3.531 98 H GLU 16 H GLU 16 -1.219 10.549 1.190 99 HA GLU 16 HA GLU 16 0.252 8.108 0.896 100 1HB GLU 16 1HB GLU 16 0.046 10.252 2.778 101 2HB GLU 16 2HB GLU 16 -0.268 8.783 3.686 102 1HG GLU 16 1HG GLU 16 2.093 9.429 3.674 103 2HG GLU 16 2HG GLU 16 1.864 7.893 2.824 104 H LEU 17 H LEU 17 -3.018 8.777 2.112 105 HA LEU 17 HA LEU 17 -3.455 6.184 3.261 106 1HB LEU 17 1HB LEU 17 -5.040 8.523 2.662 107 2HB LEU 17 2HB LEU 17 -5.831 7.156 1.897 108 HG LEU 17 HG LEU 17 -5.594 5.918 4.151 109 1HD1 LEU 17 1HD1 LEU 17 -4.621 8.675 4.927 110 2HD1 LEU 17 2HD1 LEU 17 -5.629 7.778 6.076 111 3HD1 LEU 17 3HD1 LEU 17 -4.107 7.084 5.509 112 1HD2 LEU 17 1HD2 LEU 17 -7.616 6.902 5.012 113 2HD2 LEU 17 2HD2 LEU 17 -7.340 8.407 4.084 114 3HD2 LEU 17 3HD2 LEU 17 -7.695 6.875 3.244 115 H SER 18 H SER 18 -3.741 7.313 -0.091 116 HA SER 18 HA SER 18 -4.624 4.804 -1.244 117 1HB SER 18 1HB SER 18 -5.090 6.527 -2.655 118 2HB SER 18 2HB SER 18 -3.665 7.464 -2.206 119 HG SER 18 HG SER 18 -3.535 6.686 -4.306 120 H ARG 19 H ARG 19 -1.422 6.192 -0.571 121 HA ARG 19 HA ARG 19 0.127 4.124 -1.830 122 1HB ARG 19 1HB ARG 19 1.888 5.315 -1.131 123 2HB ARG 19 2HB ARG 19 0.716 6.508 -0.676 124 1HG ARG 19 1HG ARG 19 1.799 6.487 1.264 125 2HG ARG 19 2HG ARG 19 0.821 5.135 1.701 126 1HD ARG 19 1HD ARG 19 2.559 3.867 2.017 127 2HD ARG 19 2HD ARG 19 3.016 4.026 0.323 128 HE ARG 19 HE ARG 19 4.097 5.514 2.643 129 1HH1 ARG 19 2HH2 ARG 19 4.029 5.438 -0.836 130 2HH1 ARG 19 1HH2 ARG 19 5.370 6.532 -0.986 131 1HH2 ARG 19 2HH1 ARG 19 5.700 6.807 2.491 132 2HH2 ARG 19 1HH1 ARG 19 6.190 7.508 0.938 133 H TYR 20 H TYR 20 -1.332 4.361 1.374 134 HA TYR 20 HA TYR 20 -0.045 2.045 2.444 135 1HB TYR 20 1HB TYR 20 -1.148 3.923 3.742 136 2HB TYR 20 2HB TYR 20 -2.708 3.261 3.277 137 HD1 TYR 20 1HD TYR 20 0.422 1.450 4.465 138 HD2 TYR 20 2HD TYR 20 -3.666 2.578 5.318 139 HE1 TYR 20 1HE TYR 20 0.447 0.012 6.455 140 HE2 TYR 20 2HE TYR 20 -3.616 1.141 7.357 141 HH TYR 20 HH TYR 20 -0.888 -0.983 8.069 142 H TYR 21 H TYR 21 -3.164 2.520 0.794 143 HA TYR 21 HA TYR 21 -4.099 -0.198 0.967 144 1HB TYR 21 1HB TYR 21 -4.731 2.226 -0.719 145 2HB TYR 21 2HB TYR 21 -5.352 0.665 -1.211 146 HD1 TYR 21 1HD TYR 21 -7.484 0.122 -0.524 147 HD2 TYR 21 2HD TYR 21 -5.076 2.627 2.028 148 HE1 TYR 21 1HE TYR 21 -9.375 0.321 1.092 149 HE2 TYR 21 2HE TYR 21 -6.951 2.856 3.606 150 HH TYR 21 HH TYR 21 -9.016 1.869 4.204 151 H ALA 22 H ALA 22 -2.413 1.521 -1.730 152 HA ALA 22 HA ALA 22 -2.184 -0.747 -3.430 153 1HB ALA 22 1HB ALA 22 -1.813 1.457 -4.309 154 2HB ALA 22 2HB ALA 22 -0.500 1.773 -3.149 155 3HB ALA 22 3HB ALA 22 -0.275 0.571 -4.439 156 H SER 23 H SER 23 0.197 0.544 -0.996 157 HA SER 23 HA SER 23 2.024 -1.589 -1.403 158 1HB SER 23 1HB SER 23 2.450 0.645 -0.174 159 2HB SER 23 2HB SER 23 1.771 -0.175 1.257 160 HG SER 23 HG SER 23 3.321 -1.949 0.527 161 H LEU 24 H LEU 24 -0.682 -1.291 0.997 162 HA LEU 24 HA LEU 24 -0.228 -3.661 2.442 163 1HB LEU 24 1HB LEU 24 -2.692 -2.068 1.734 164 2HB LEU 24 2HB LEU 24 -2.891 -3.606 2.529 165 HG LEU 24 HG LEU 24 -1.080 -1.484 3.727 166 1HD1 LEU 24 1HD1 LEU 24 -3.547 -0.747 3.322 167 2HD1 LEU 24 2HD1 LEU 24 -3.961 -1.945 4.571 168 3HD1 LEU 24 3HD1 LEU 24 -2.863 -0.609 4.928 169 1HD2 LEU 24 1HD2 LEU 24 -1.869 -2.774 5.835 170 2HD2 LEU 24 2HD2 LEU 24 -2.370 -4.041 4.708 171 3HD2 LEU 24 3HD2 LEU 24 -0.667 -3.542 4.789 172 H ARG 25 H ARG 25 -2.242 -3.220 -0.531 173 HA ARG 25 HA ARG 25 -2.857 -6.011 -0.723 174 1HB ARG 25 1HB ARG 25 -3.635 -3.722 -2.057 175 2HB ARG 25 2HB ARG 25 -2.663 -4.501 -3.286 176 1HG ARG 25 1HG ARG 25 -4.543 -6.384 -1.946 177 2HG ARG 25 2HG ARG 25 -5.347 -4.968 -2.572 178 1HD ARG 25 1HD ARG 25 -3.900 -5.547 -4.774 179 2HD ARG 25 2HD ARG 25 -3.885 -7.155 -4.044 180 HE ARG 25 HE ARG 25 -6.153 -7.374 -4.554 181 1HH1 ARG 25 2HH2 ARG 25 -5.368 -3.976 -4.782 182 2HH1 ARG 25 1HH2 ARG 25 -6.891 -3.541 -5.509 183 1HH2 ARG 25 2HH1 ARG 25 -8.193 -6.752 -5.305 184 2HH2 ARG 25 1HH1 ARG 25 -8.459 -5.099 -5.772 185 H HIS 26 H HIS 26 -0.140 -4.119 -1.974 186 HA HIS 26 HA HIS 26 1.081 -6.293 -3.382 187 1HB HIS 26 1HB HIS 26 1.556 -3.593 -3.230 188 2HB HIS 26 2HB HIS 26 2.914 -4.241 -2.312 189 HD1 HIS 26 1HD HIS 26 4.943 -4.597 -3.939 190 HE1 HIS 26 1HE HIS 26 2.870 -5.716 -7.487 191 H TYR 27 H TYR 27 1.281 -5.202 -0.027 192 HA TYR 27 HA TYR 27 3.197 -7.212 0.789 193 1HB TYR 27 1HB TYR 27 1.771 -4.954 2.020 194 2HB TYR 27 2HB TYR 27 1.782 -6.353 3.058 195 HD1 TYR 27 1HD TYR 27 3.631 -6.732 4.432 196 HD2 TYR 27 2HD TYR 27 4.125 -4.400 0.837 197 HE1 TYR 27 1HE TYR 27 6.058 -6.485 4.928 198 HE2 TYR 27 2HE TYR 27 6.555 -4.148 1.338 199 HH TYR 27 HH TYR 27 8.282 -4.880 2.670 200 H LEU 28 H LEU 28 -0.350 -7.137 0.659 201 HA LEU 28 HA LEU 28 -0.929 -9.400 2.207 202 1HB LEU 28 1HB LEU 28 -2.727 -8.079 1.611 203 2HB LEU 28 2HB LEU 28 -2.214 -7.934 -0.055 204 HG LEU 28 HG LEU 28 -2.946 -10.299 -0.482 205 1HD1 LEU 28 1HD1 LEU 28 -4.804 -10.974 1.309 206 2HD1 LEU 28 2HD1 LEU 28 -3.127 -11.465 1.482 207 3HD1 LEU 28 3HD1 LEU 28 -3.733 -10.088 2.415 208 1HD2 LEU 28 1HD2 LEU 28 -4.753 -8.002 0.206 209 2HD2 LEU 28 2HD2 LEU 28 -4.333 -8.730 -1.358 210 3HD2 LEU 28 3HD2 LEU 28 -5.457 -9.561 -0.282 211 H ASN 29 H ASN 29 -0.149 -9.281 -1.281 212 HA ASN 29 HA ASN 29 -0.241 -12.179 -1.537 213 1HB ASN 29 1HB ASN 29 0.422 -11.896 -3.792 214 2HB ASN 29 2HB ASN 29 -0.729 -10.605 -3.426 215 1HD2 ASN 29 1HD2 ASN 29 0.087 -8.357 -3.275 216 2HD2 ASN 29 2HD2 ASN 29 1.808 -8.140 -3.652 217 H LEU 30 H LEU 30 2.059 -10.196 -0.100 218 HA LEU 30 HA LEU 30 4.346 -12.041 -0.601 219 1HB LEU 30 1HB LEU 30 4.949 -9.891 -1.147 220 2HB LEU 30 2HB LEU 30 3.998 -9.141 0.084 221 HG LEU 30 HG LEU 30 6.070 -10.698 1.412 222 1HD1 LEU 30 1HD1 LEU 30 7.969 -9.129 0.563 223 2HD1 LEU 30 2HD1 LEU 30 7.575 -10.589 -0.359 224 3HD1 LEU 30 3HD1 LEU 30 7.007 -8.997 -0.912 225 1HD2 LEU 30 1HD2 LEU 30 6.442 -8.723 2.578 226 2HD2 LEU 30 2HD2 LEU 30 5.990 -7.683 1.207 227 3HD2 LEU 30 3HD2 LEU 30 4.748 -8.560 2.108 228 H VAL 31 H VAL 31 2.489 -10.550 2.062 229 HA VAL 31 HA VAL 31 3.727 -12.062 4.191 230 HB VAL 31 HB VAL 31 1.166 -10.413 4.047 231 1HG1 VAL 31 1HG1 VAL 31 1.540 -10.234 6.601 232 2HG1 VAL 31 2HG1 VAL 31 0.848 -11.740 5.995 233 3HG1 VAL 31 3HG1 VAL 31 2.569 -11.670 6.435 234 1HG2 VAL 31 1HG2 VAL 31 3.664 -9.536 5.512 235 2HG2 VAL 31 2HG2 VAL 31 3.579 -9.322 3.766 236 3HG2 VAL 31 3HG2 VAL 31 2.348 -8.580 4.784 237 H THR 32 H THR 32 1.267 -12.823 1.876 238 HA THR 32 HA THR 32 0.089 -15.020 3.420 239 HB THR 32 HB THR 32 -1.119 -13.593 1.754 240 HG1 THR 32 1HG THR 32 -2.195 -15.521 0.886 241 1HG2 THR 32 1HG2 THR 32 -1.062 -14.113 -0.582 242 2HG2 THR 32 2HG2 THR 32 0.600 -13.760 -0.082 243 3HG2 THR 32 3HG2 THR 32 0.097 -15.430 -0.353 244 H ARG 33 H ARG 33 3.076 -14.927 2.651 245 HA ARG 33 HA ARG 33 3.339 -17.797 2.301 246 1HB ARG 33 1HB ARG 33 3.091 -16.398 -0.082 247 2HB ARG 33 2HB ARG 33 4.828 -16.415 0.086 248 1HG ARG 33 1HG ARG 33 3.018 -18.888 0.270 249 2HG ARG 33 2HG ARG 33 3.811 -18.323 -1.201 250 1HD ARG 33 1HD ARG 33 5.976 -18.457 0.419 251 2HD ARG 33 2HD ARG 33 4.982 -19.712 1.187 252 HE ARG 33 HE ARG 33 4.959 -20.174 -1.594 253 1HH1 ARG 33 2HH2 ARG 33 7.396 -20.058 0.884 254 2HH1 ARG 33 1HH2 ARG 33 8.527 -21.078 0.017 255 1HH2 ARG 33 2HH1 ARG 33 6.448 -21.373 -2.762 256 2HH2 ARG 33 1HH1 ARG 33 8.000 -21.731 -2.064 257 H GLN 34 H GLN 34 4.123 -16.020 4.371 258 HA GLN 34 HA GLN 34 7.052 -16.429 4.262 259 1HB GLN 34 1HB GLN 34 5.990 -13.908 3.919 260 2HB GLN 34 2HB GLN 34 6.160 -13.960 5.671 261 1HG GLN 34 1HG GLN 34 8.145 -12.996 4.616 262 2HG GLN 34 2HG GLN 34 8.577 -14.509 5.410 263 1HE2 GLN 34 1HE2 GLN 34 9.596 -16.170 4.076 264 2HE2 GLN 34 2HE2 GLN 34 9.646 -15.926 2.329 265 H ARG 35 H ARG 35 8.119 -16.467 6.300 266 HA ARG 35 HA ARG 35 6.817 -18.168 8.170 267 1HB ARG 35 1HB ARG 35 8.865 -18.133 9.389 268 2HB ARG 35 2HB ARG 35 9.263 -18.093 7.689 269 1HG ARG 35 1HG ARG 35 10.719 -16.500 8.368 270 2HG ARG 35 2HG ARG 35 9.364 -15.426 8.098 271 1HD ARG 35 1HD ARG 35 9.467 -16.626 10.843 272 2HD ARG 35 2HD ARG 35 10.887 -15.667 10.409 273 HE ARG 35 HE ARG 35 8.301 -14.396 9.870 274 1HH1 ARG 35 2HH2 ARG 35 10.660 -14.898 12.404 275 2HH1 ARG 35 1HH2 ARG 35 10.274 -13.415 13.259 276 1HH2 ARG 35 2HH1 ARG 35 7.903 -12.433 10.927 277 2HH2 ARG 35 1HH1 ARG 35 8.775 -12.068 12.413 278 H TYR 36 H TYR 36 5.964 -17.833 10.145 279 HA TYR 36 HA TYR 36 5.793 -15.169 11.350 280 1HB TYR 36 1HB TYR 36 3.910 -15.757 9.409 281 2HB TYR 36 2HB TYR 36 3.093 -16.343 10.838 282 HD1 TYR 36 1HD TYR 36 4.691 -13.411 9.217 283 HD2 TYR 36 2HD TYR 36 2.204 -14.767 12.466 284 HE1 TYR 36 1HE TYR 36 4.021 -11.048 9.697 285 HE2 TYR 36 2HE TYR 36 1.509 -12.413 12.921 286 HH TYR 36 HH TYR 36 1.523 -10.234 12.022 287 1HN NH2 37 NH1 NHE 37 4.233 -18.490 11.440 288 2HN NH2 37 NH2 NHE 37 4.574 -18.620 13.176 Start of MODEL 7 1 1H TYR 1 1H TYR 1 12.384 -11.318 4.360 2 2H TYR 1 2H TYR 1 13.043 -12.647 5.041 3 3H TYR 1 3H TYR 1 11.764 -12.803 4.018 4 HA TYR 1 HA TYR 1 10.250 -12.344 5.544 5 1HB TYR 1 1HB TYR 1 10.835 -13.176 7.704 6 2HB TYR 1 2HB TYR 1 11.648 -14.128 6.480 7 HD1 TYR 1 1HD TYR 1 14.246 -13.455 5.966 8 HD2 TYR 1 2HD TYR 1 12.053 -12.415 9.558 9 HE1 TYR 1 1HE TYR 1 16.342 -12.848 7.087 10 HE2 TYR 1 2HE TYR 1 14.204 -11.901 10.689 11 HH TYR 1 HH TYR 1 16.629 -11.086 9.783 12 HA PRO 2 HA PRO 2 11.608 -8.003 6.475 13 1HB PRO 2 1HB PRO 2 9.826 -6.637 4.867 14 2HB PRO 2 2HB PRO 2 11.452 -7.174 4.353 15 1HG PRO 2 1HG PRO 2 8.790 -8.333 3.645 16 2HG PRO 2 2HG PRO 2 10.319 -8.343 2.723 17 1HD PRO 2 1HD PRO 2 9.254 -10.447 4.320 18 2HD PRO 2 2HD PRO 2 10.874 -10.366 3.564 19 H ALA 3 H ALA 3 10.400 -6.408 7.692 20 HA ALA 3 HA ALA 3 7.617 -7.031 8.457 21 1HB ALA 3 1HB ALA 3 9.227 -8.437 9.868 22 2HB ALA 3 2HB ALA 3 9.798 -6.911 10.577 23 3HB ALA 3 3HB ALA 3 8.098 -7.399 10.754 24 H LYS 4 H LYS 4 8.129 -4.905 7.008 25 HA LYS 4 HA LYS 4 7.685 -2.585 8.698 26 1HB LYS 4 1HB LYS 4 9.688 -1.321 7.694 27 2HB LYS 4 2HB LYS 4 9.868 -2.317 9.108 28 1HG LYS 4 1HG LYS 4 11.786 -2.620 7.762 29 2HG LYS 4 2HG LYS 4 10.907 -4.130 7.783 30 1HD LYS 4 1HD LYS 4 10.063 -3.796 5.569 31 2HD LYS 4 2HD LYS 4 10.677 -2.120 5.515 32 1HE LYS 4 1HE LYS 4 12.888 -2.764 5.266 33 2HE LYS 4 2HE LYS 4 12.630 -4.353 5.997 34 1HZ LYS 4 1HZ LYS 4 11.319 -4.946 4.020 35 2HZ LYS 4 2HZ LYS 4 11.682 -3.507 3.327 36 3HZ LYS 4 3HZ LYS 4 12.880 -4.595 3.645 37 HA PRO 5 HA PRO 5 5.744 -2.394 4.561 38 1HB PRO 5 1HB PRO 5 3.315 -1.322 5.431 39 2HB PRO 5 2HB PRO 5 3.673 -3.047 5.179 40 1HG PRO 5 1HG PRO 5 3.415 -1.571 7.735 41 2HG PRO 5 2HG PRO 5 3.272 -3.323 7.416 42 1HD PRO 5 1HD PRO 5 5.495 -1.935 8.550 43 2HD PRO 5 2HD PRO 5 5.447 -3.650 8.054 44 H GLU 6 H GLU 6 5.143 -0.603 3.243 45 HA GLU 6 HA GLU 6 6.700 1.726 3.779 46 1HB GLU 6 1HB GLU 6 5.622 0.613 1.525 47 2HB GLU 6 2HB GLU 6 4.406 1.832 1.850 48 1HG GLU 6 1HG GLU 6 5.797 3.118 0.575 49 2HG GLU 6 2HG GLU 6 6.608 3.401 2.115 50 H ALA 7 H ALA 7 5.999 3.876 4.291 51 HA ALA 7 HA ALA 7 3.253 4.221 5.305 52 1HB ALA 7 1HB ALA 7 5.489 4.961 7.182 53 2HB ALA 7 2HB ALA 7 3.838 4.421 7.530 54 3HB ALA 7 3HB ALA 7 5.057 3.244 7.063 55 HA PRO 8 HA PRO 8 4.032 8.353 3.979 56 1HB PRO 8 1HB PRO 8 2.897 9.930 5.974 57 2HB PRO 8 2HB PRO 8 1.990 9.147 4.650 58 1HG PRO 8 1HG PRO 8 2.090 8.439 7.513 59 2HG PRO 8 2HG PRO 8 0.882 8.000 6.268 60 1HD PRO 8 1HD PRO 8 2.998 6.402 7.311 61 2HD PRO 8 2HD PRO 8 1.904 5.980 5.958 62 H GLY 9 H GLY 9 5.464 10.035 4.141 63 1HA GLY 9 1HA GLY 9 7.512 9.900 6.304 64 2HA GLY 9 2HA GLY 9 7.699 10.653 4.723 65 H GLU 10 H GLU 10 8.514 12.547 5.900 66 HA GLU 10 HA GLU 10 6.952 14.159 7.615 67 1HB GLU 10 1HB GLU 10 9.358 14.525 5.852 68 2HB GLU 10 2HB GLU 10 8.441 15.981 6.180 69 1HG GLU 10 1HG GLU 10 9.873 16.071 7.934 70 2HG GLU 10 2HG GLU 10 8.541 15.229 8.701 71 H ASP 11 H ASP 11 6.343 13.488 4.342 72 HA ASP 11 HA ASP 11 4.337 15.680 4.185 73 1HB ASP 11 1HB ASP 11 6.455 15.883 2.651 74 2HB ASP 11 2HB ASP 11 5.695 14.624 1.694 75 H ALA 12 H ALA 12 3.063 13.992 5.298 76 HA ALA 12 HA ALA 12 2.251 11.623 3.831 77 1HB ALA 12 1HB ALA 12 0.798 12.938 6.162 78 2HB ALA 12 2HB ALA 12 0.782 11.235 5.659 79 3HB ALA 12 3HB ALA 12 2.248 11.950 6.376 80 H SER 13 H SER 13 2.020 13.174 1.901 81 HA SER 13 HA SER 13 -0.192 14.876 1.560 82 1HB SER 13 1HB SER 13 0.514 15.051 -0.609 83 2HB SER 13 2HB SER 13 1.943 14.277 0.052 84 HG SER 13 HG SER 13 1.473 12.488 -0.992 85 HA PRO 14 HA PRO 14 -3.745 12.307 0.989 86 1HB PRO 14 1HB PRO 14 -4.998 13.156 -1.329 87 2HB PRO 14 2HB PRO 14 -5.056 14.005 0.240 88 1HG PRO 14 1HG PRO 14 -3.471 14.692 -2.196 89 2HG PRO 14 2HG PRO 14 -4.103 15.767 -0.914 90 1HD PRO 14 1HD PRO 14 -1.474 14.793 -1.208 91 2HD PRO 14 2HD PRO 14 -2.123 15.612 0.249 92 H GLU 15 H GLU 15 -1.364 12.354 -1.581 93 HA GLU 15 HA GLU 15 -2.372 9.975 -2.924 94 1HB GLU 15 1HB GLU 15 -0.531 12.041 -3.505 95 2HB GLU 15 2HB GLU 15 0.487 10.623 -3.318 96 1HG GLU 15 1HG GLU 15 -0.392 9.578 -5.189 97 2HG GLU 15 2HG GLU 15 -2.004 10.250 -4.962 98 H GLU 16 H GLU 16 -0.496 10.590 -0.057 99 HA GLU 16 HA GLU 16 0.932 8.073 -0.050 100 1HB GLU 16 1HB GLU 16 1.033 10.488 1.406 101 2HB GLU 16 2HB GLU 16 0.452 9.314 2.583 102 1HG GLU 16 1HG GLU 16 2.874 9.562 2.613 103 2HG GLU 16 2HG GLU 16 2.427 7.915 2.183 104 H LEU 17 H LEU 17 -2.252 9.107 1.130 105 HA LEU 17 HA LEU 17 -2.895 6.721 2.593 106 1HB LEU 17 1HB LEU 17 -4.403 8.894 1.176 107 2HB LEU 17 2HB LEU 17 -5.290 7.412 1.489 108 HG LEU 17 HG LEU 17 -3.681 8.630 3.751 109 1HD1 LEU 17 1HD1 LEU 17 -5.047 10.474 2.713 110 2HD1 LEU 17 2HD1 LEU 17 -6.505 9.528 3.099 111 3HD1 LEU 17 3HD1 LEU 17 -5.431 10.096 4.403 112 1HD2 LEU 17 1HD2 LEU 17 -6.236 6.976 3.527 113 2HD2 LEU 17 2HD2 LEU 17 -4.671 6.474 4.204 114 3HD2 LEU 17 3HD2 LEU 17 -5.659 7.681 5.046 115 H SER 18 H SER 18 -3.221 7.426 -0.935 116 HA SER 18 HA SER 18 -4.209 4.881 -1.664 117 1HB SER 18 1HB SER 18 -2.399 6.585 -3.385 118 2HB SER 18 2HB SER 18 -3.695 5.480 -3.890 119 HG SER 18 HG SER 18 -4.088 7.915 -3.724 120 H ARG 19 H ARG 19 -0.929 5.936 -0.936 121 HA ARG 19 HA ARG 19 0.441 3.616 -1.995 122 1HB ARG 19 1HB ARG 19 2.309 4.702 -1.398 123 2HB ARG 19 2HB ARG 19 1.257 6.055 -1.133 124 1HG ARG 19 1HG ARG 19 2.261 6.192 0.847 125 2HG ARG 19 2HG ARG 19 1.193 4.962 1.408 126 1HD ARG 19 1HD ARG 19 2.799 3.546 1.826 127 2HD ARG 19 2HD ARG 19 3.469 3.671 0.196 128 HE ARG 19 HE ARG 19 4.409 5.072 2.593 129 1HH1 ARG 19 2HH2 ARG 19 4.201 5.529 -0.835 130 2HH1 ARG 19 1HH2 ARG 19 5.497 6.655 -0.846 131 1HH2 ARG 19 2HH1 ARG 19 6.087 6.392 2.531 132 2HH2 ARG 19 1HH1 ARG 19 6.779 6.931 1.005 133 H TYR 20 H TYR 20 -1.114 4.346 1.066 134 HA TYR 20 HA TYR 20 -0.002 2.145 2.550 135 1HB TYR 20 1HB TYR 20 -0.943 4.212 3.564 136 2HB TYR 20 2HB TYR 20 -2.540 3.775 2.989 137 HD1 TYR 20 1HD TYR 20 -4.000 2.624 4.408 138 HD2 TYR 20 2HD TYR 20 0.260 2.380 5.083 139 HE1 TYR 20 1HE TYR 20 -4.406 1.360 6.494 140 HE2 TYR 20 2HE TYR 20 -0.156 1.100 7.181 141 HH TYR 20 HH TYR 20 -3.453 0.254 8.253 142 H TYR 21 H TYR 21 -3.145 2.663 0.944 143 HA TYR 21 HA TYR 21 -4.167 0.011 1.309 144 1HB TYR 21 1HB TYR 21 -4.782 2.238 -0.643 145 2HB TYR 21 2HB TYR 21 -5.595 0.689 -0.736 146 HD1 TYR 21 1HD TYR 21 -5.364 3.837 1.109 147 HD2 TYR 21 2HD TYR 21 -7.057 -0.115 1.109 148 HE1 TYR 21 1HE TYR 21 -6.971 4.557 2.836 149 HE2 TYR 21 2HE TYR 21 -8.731 0.623 2.827 150 HH TYR 21 HH TYR 21 -8.722 3.916 4.186 151 H ALA 22 H ALA 22 -2.372 1.458 -1.496 152 HA ALA 22 HA ALA 22 -2.398 -0.931 -3.032 153 1HB ALA 22 1HB ALA 22 -1.778 1.414 -3.796 154 2HB ALA 22 2HB ALA 22 -0.194 1.164 -3.029 155 3HB ALA 22 3HB ALA 22 -0.721 0.115 -4.364 156 H SER 23 H SER 23 0.021 0.263 -0.614 157 HA SER 23 HA SER 23 1.734 -1.984 -0.847 158 1HB SER 23 1HB SER 23 2.229 0.261 0.346 159 2HB SER 23 2HB SER 23 1.412 -0.466 1.750 160 HG SER 23 HG SER 23 3.505 -1.755 0.325 161 H LEU 24 H LEU 24 -1.029 -1.450 1.455 162 HA LEU 24 HA LEU 24 -0.792 -3.821 2.887 163 1HB LEU 24 1HB LEU 24 -2.694 -3.143 3.810 164 2HB LEU 24 2HB LEU 24 -2.701 -1.812 2.692 165 HG LEU 24 HG LEU 24 -4.133 -3.211 1.128 166 1HD1 LEU 24 1HD1 LEU 24 -3.619 -5.279 3.112 167 2HD1 LEU 24 2HD1 LEU 24 -5.361 -4.962 3.010 168 3HD1 LEU 24 3HD1 LEU 24 -4.451 -5.391 1.554 169 1HD2 LEU 24 1HD2 LEU 24 -6.176 -2.794 2.299 170 2HD2 LEU 24 2HD2 LEU 24 -5.314 -2.662 3.854 171 3HD2 LEU 24 3HD2 LEU 24 -5.054 -1.458 2.579 172 H ARG 25 H ARG 25 -2.359 -3.422 -0.287 173 HA ARG 25 HA ARG 25 -3.037 -6.212 -0.510 174 1HB ARG 25 1HB ARG 25 -3.873 -4.013 -1.859 175 2HB ARG 25 2HB ARG 25 -2.621 -4.548 -2.980 176 1HG ARG 25 1HG ARG 25 -3.945 -6.937 -2.357 177 2HG ARG 25 2HG ARG 25 -5.245 -5.762 -2.253 178 1HD ARG 25 1HD ARG 25 -3.571 -5.453 -4.691 179 2HD ARG 25 2HD ARG 25 -4.235 -7.067 -4.538 180 HE ARG 25 HE ARG 25 -5.669 -4.670 -5.235 181 1HH1 ARG 25 2HH2 ARG 25 -6.158 -7.683 -3.545 182 2HH1 ARG 25 1HH2 ARG 25 -7.896 -7.663 -3.759 183 1HH2 ARG 25 2HH1 ARG 25 -7.879 -4.727 -5.614 184 2HH2 ARG 25 1HH1 ARG 25 -8.833 -6.027 -4.986 185 H HIS 26 H HIS 26 -0.309 -4.285 -1.742 186 HA HIS 26 HA HIS 26 0.983 -6.447 -3.089 187 1HB HIS 26 1HB HIS 26 1.397 -3.740 -2.936 188 2HB HIS 26 2HB HIS 26 2.695 -4.311 -1.901 189 HD1 HIS 26 1HD HIS 26 4.707 -3.870 -3.602 190 HE1 HIS 26 1HE HIS 26 3.312 -6.144 -6.915 191 H TYR 27 H TYR 27 1.018 -5.458 0.284 192 HA TYR 27 HA TYR 27 3.017 -7.275 1.239 193 1HB TYR 27 1HB TYR 27 1.110 -5.338 2.384 194 2HB TYR 27 2HB TYR 27 1.210 -6.792 3.329 195 HD1 TYR 27 1HD TYR 27 3.622 -4.555 1.483 196 HD2 TYR 27 2HD TYR 27 2.720 -6.760 5.077 197 HE1 TYR 27 1HE TYR 27 5.847 -3.959 2.414 198 HE2 TYR 27 2HE TYR 27 4.935 -6.136 6.017 199 HH TYR 27 HH TYR 27 7.198 -4.009 4.324 200 H LEU 28 H LEU 28 -0.590 -7.461 1.233 201 HA LEU 28 HA LEU 28 -0.825 -10.090 2.259 202 1HB LEU 28 1HB LEU 28 -2.802 -8.914 2.138 203 2HB LEU 28 2HB LEU 28 -2.450 -8.257 0.551 204 HG LEU 28 HG LEU 28 -2.938 -10.487 -0.470 205 1HD1 LEU 28 1HD1 LEU 28 -4.592 -11.775 1.364 206 2HD1 LEU 28 2HD1 LEU 28 -2.965 -12.262 0.900 207 3HD1 LEU 28 3HD1 LEU 28 -3.202 -11.288 2.355 208 1HD2 LEU 28 1HD2 LEU 28 -4.687 -8.445 0.387 209 2HD2 LEU 28 2HD2 LEU 28 -4.886 -9.609 -0.928 210 3HD2 LEU 28 3HD2 LEU 28 -5.542 -9.961 0.678 211 H ASN 29 H ASN 29 -0.310 -9.092 -1.154 212 HA ASN 29 HA ASN 29 -0.136 -11.874 -2.029 213 1HB ASN 29 1HB ASN 29 -0.738 -9.477 -3.265 214 2HB ASN 29 2HB ASN 29 0.915 -9.751 -3.830 215 1HD2 ASN 29 1HD2 ASN 29 -1.084 -9.689 -5.695 216 2HD2 ASN 29 2HD2 ASN 29 -1.476 -11.351 -6.173 217 H LEU 30 H LEU 30 2.089 -10.021 -0.388 218 HA LEU 30 HA LEU 30 4.498 -11.329 -1.572 219 1HB LEU 30 1HB LEU 30 4.789 -9.021 -1.443 220 2HB LEU 30 2HB LEU 30 3.923 -8.871 0.047 221 HG LEU 30 HG LEU 30 6.275 -10.427 0.622 222 1HD1 LEU 30 1HD1 LEU 30 6.852 -7.796 -0.762 223 2HD1 LEU 30 2HD1 LEU 30 8.020 -8.855 0.060 224 3HD1 LEU 30 3HD1 LEU 30 7.213 -9.408 -1.419 225 1HD2 LEU 30 1HD2 LEU 30 6.502 -8.948 2.374 226 2HD2 LEU 30 2HD2 LEU 30 6.032 -7.529 1.411 227 3HD2 LEU 30 3HD2 LEU 30 4.808 -8.638 2.002 228 H VAL 31 H VAL 31 2.728 -10.890 1.507 229 HA VAL 31 HA VAL 31 4.390 -12.727 3.000 230 HB VAL 31 HB VAL 31 1.629 -11.657 3.708 231 1HG1 VAL 31 1HG1 VAL 31 2.614 -11.869 6.080 232 2HG1 VAL 31 2HG1 VAL 31 2.194 -13.380 5.268 233 3HG1 VAL 31 3HG1 VAL 31 3.894 -12.855 5.348 234 1HG2 VAL 31 1HG2 VAL 31 2.465 -9.655 4.337 235 2HG2 VAL 31 2HG2 VAL 31 3.973 -10.331 4.985 236 3HG2 VAL 31 3HG2 VAL 31 3.823 -10.002 3.274 237 H THR 32 H THR 32 1.905 -13.206 0.749 238 HA THR 32 HA THR 32 1.551 -16.062 1.539 239 HB THR 32 HB THR 32 -0.547 -14.178 0.420 240 HG1 THR 32 1HG THR 32 -1.381 -14.366 2.436 241 1HG2 THR 32 1HG2 THR 32 -1.315 -16.256 -0.379 242 2HG2 THR 32 2HG2 THR 32 -0.651 -17.147 1.012 243 3HG2 THR 32 3HG2 THR 32 -2.097 -16.125 1.182 244 H ARG 33 H ARG 33 3.614 -15.043 -0.219 245 HA ARG 33 HA ARG 33 3.153 -16.934 -2.395 246 1HB ARG 33 1HB ARG 33 2.169 -14.447 -2.910 247 2HB ARG 33 2HB ARG 33 3.792 -14.218 -3.505 248 1HG ARG 33 1HG ARG 33 2.490 -16.773 -4.416 249 2HG ARG 33 2HG ARG 33 1.559 -15.342 -4.788 250 1HD ARG 33 1HD ARG 33 2.791 -15.275 -6.658 251 2HD ARG 33 2HD ARG 33 3.988 -14.470 -5.637 252 HE ARG 33 HE ARG 33 4.112 -17.420 -5.722 253 1HH1 ARG 33 2HH2 ARG 33 5.368 -14.471 -7.107 254 2HH1 ARG 33 1HH2 ARG 33 6.791 -15.205 -7.781 255 1HH2 ARG 33 2HH1 ARG 33 5.905 -18.380 -6.562 256 2HH2 ARG 33 1HH1 ARG 33 7.105 -17.439 -7.396 257 H GLN 34 H GLN 34 5.063 -16.730 -0.305 258 HA GLN 34 HA GLN 34 7.579 -16.531 -1.863 259 1HB GLN 34 1HB GLN 34 6.868 -14.727 0.158 260 2HB GLN 34 2HB GLN 34 7.815 -15.922 1.027 261 1HG GLN 34 1HG GLN 34 9.376 -14.302 0.311 262 2HG GLN 34 2HG GLN 34 9.609 -15.633 -0.820 263 1HE2 GLN 34 1HE2 GLN 34 9.709 -14.946 -3.029 264 2HE2 GLN 34 2HE2 GLN 34 8.947 -13.428 -3.503 265 H ARG 35 H ARG 35 9.367 -17.687 -0.766 266 HA ARG 35 HA ARG 35 8.454 -20.307 0.320 267 1HB ARG 35 1HB ARG 35 10.397 -21.292 -0.698 268 2HB ARG 35 2HB ARG 35 9.492 -20.402 -1.911 269 1HG ARG 35 1HG ARG 35 11.427 -19.424 -2.500 270 2HG ARG 35 2HG ARG 35 11.327 -18.467 -1.043 271 1HD ARG 35 1HD ARG 35 13.465 -19.405 -0.963 272 2HD ARG 35 2HD ARG 35 12.540 -20.421 0.143 273 HE ARG 35 HE ARG 35 12.268 -21.728 -2.256 274 1HH1 ARG 35 2HH2 ARG 35 15.069 -20.752 -0.471 275 2HH1 ARG 35 1HH2 ARG 35 16.133 -21.915 -1.223 276 1HH2 ARG 35 2HH1 ARG 35 13.598 -23.246 -3.208 277 2HH2 ARG 35 1HH1 ARG 35 15.274 -23.314 -2.744 278 H TYR 36 H TYR 36 9.308 -21.045 2.220 279 HA TYR 36 HA TYR 36 11.543 -19.604 3.493 280 1HB TYR 36 1HB TYR 36 9.321 -18.504 4.089 281 2HB TYR 36 2HB TYR 36 8.874 -19.990 4.901 282 HD1 TYR 36 1HD TYR 36 10.206 -16.795 5.372 283 HD2 TYR 36 2HD TYR 36 10.778 -20.870 6.667 284 HE1 TYR 36 1HE TYR 36 11.342 -16.006 7.472 285 HE2 TYR 36 2HE TYR 36 11.967 -20.070 8.689 286 HH TYR 36 HH TYR 36 12.333 -18.159 10.036 287 1HN NH2 37 NH1 NHE 37 12.949 -21.181 4.277 288 2HN NH2 37 NH2 NHE 37 12.360 -22.797 4.721 Start of MODEL 8 1 1H TYR 1 1H TYR 1 16.611 -0.950 9.663 2 2H TYR 1 2H TYR 1 15.319 0.025 9.360 3 3H TYR 1 3H TYR 1 15.261 -1.063 10.597 4 HA TYR 1 HA TYR 1 14.407 -1.423 8.002 5 1HB TYR 1 1HB TYR 1 16.981 -2.884 8.675 6 2HB TYR 1 2HB TYR 1 15.831 -3.498 7.485 7 HD1 TYR 1 1HD TYR 1 15.408 -2.402 5.370 8 HD2 TYR 1 2HD TYR 1 18.372 -0.870 8.128 9 HE1 TYR 1 1HE TYR 1 16.395 -1.010 3.557 10 HE2 TYR 1 2HE TYR 1 19.330 0.520 6.323 11 HH TYR 1 HH TYR 1 19.371 0.833 3.954 12 HA PRO 2 HA PRO 2 12.721 -4.180 11.345 13 1HB PRO 2 1HB PRO 2 10.312 -2.975 11.870 14 2HB PRO 2 2HB PRO 2 11.831 -2.584 12.714 15 1HG PRO 2 1HG PRO 2 10.426 -1.030 10.597 16 2HG PRO 2 2HG PRO 2 11.450 -0.447 11.928 17 1HD PRO 2 1HD PRO 2 12.188 -0.831 9.196 18 2HD PRO 2 2HD PRO 2 13.274 -0.467 10.577 19 H ALA 3 H ALA 3 10.992 -5.696 11.126 20 HA ALA 3 HA ALA 3 10.363 -6.318 8.364 21 1HB ALA 3 1HB ALA 3 9.551 -7.792 10.904 22 2HB ALA 3 2HB ALA 3 9.632 -8.430 9.248 23 3HB ALA 3 3HB ALA 3 11.121 -7.984 10.093 24 H LYS 4 H LYS 4 9.075 -4.282 8.124 25 HA LYS 4 HA LYS 4 6.211 -4.894 8.352 26 1HB LYS 4 1HB LYS 4 5.766 -2.612 9.454 27 2HB LYS 4 2HB LYS 4 6.396 -3.901 10.454 28 1HG LYS 4 1HG LYS 4 7.456 -1.904 11.101 29 2HG LYS 4 2HG LYS 4 8.672 -2.892 10.325 30 1HD LYS 4 1HD LYS 4 9.090 -1.361 8.732 31 2HD LYS 4 2HD LYS 4 7.385 -1.100 8.378 32 1HE LYS 4 1HE LYS 4 7.122 0.656 9.746 33 2HE LYS 4 2HE LYS 4 8.215 0.032 10.978 34 1HZ LYS 4 1HZ LYS 4 9.902 1.144 10.115 35 2HZ LYS 4 2HZ LYS 4 9.559 0.718 8.558 36 3HZ LYS 4 3HZ LYS 4 8.803 2.010 9.245 37 HA PRO 5 HA PRO 5 6.195 -2.577 4.576 38 1HB PRO 5 1HB PRO 5 3.640 -1.551 4.503 39 2HB PRO 5 2HB PRO 5 4.055 -3.225 4.148 40 1HG PRO 5 1HG PRO 5 2.747 -2.150 6.583 41 2HG PRO 5 2HG PRO 5 2.670 -3.782 5.873 42 1HD PRO 5 1HD PRO 5 4.222 -2.921 8.065 43 2HD PRO 5 2HD PRO 5 4.335 -4.501 7.240 44 H GLU 6 H GLU 6 6.383 -0.506 3.656 45 HA GLU 6 HA GLU 6 7.400 1.503 5.348 46 1HB GLU 6 1HB GLU 6 7.695 1.068 2.770 47 2HB GLU 6 2HB GLU 6 6.291 2.133 2.603 48 1HG GLU 6 1HG GLU 6 7.469 3.913 3.850 49 2HG GLU 6 2HG GLU 6 8.846 2.841 4.117 50 H ALA 7 H ALA 7 6.584 3.579 5.957 51 HA ALA 7 HA ALA 7 3.797 4.257 5.505 52 1HB ALA 7 1HB ALA 7 3.698 2.517 7.337 53 2HB ALA 7 2HB ALA 7 4.601 3.633 8.377 54 3HB ALA 7 3HB ALA 7 3.001 4.090 7.745 55 HA PRO 8 HA PRO 8 6.548 7.868 6.213 56 1HB PRO 8 1HB PRO 8 5.344 9.563 4.390 57 2HB PRO 8 2HB PRO 8 6.655 8.415 4.000 58 1HG PRO 8 1HG PRO 8 3.733 8.203 3.394 59 2HG PRO 8 2HG PRO 8 5.128 7.509 2.519 60 1HD PRO 8 1HD PRO 8 3.408 6.178 4.357 61 2HD PRO 8 2HD PRO 8 4.949 5.548 3.698 62 H GLY 9 H GLY 9 6.047 9.989 7.098 63 1HA GLY 9 1HA GLY 9 3.337 10.712 7.802 64 2HA GLY 9 2HA GLY 9 4.308 10.134 9.181 65 H GLU 10 H GLU 10 3.325 12.784 8.809 66 HA GLU 10 HA GLU 10 3.946 14.917 9.231 67 1HB GLU 10 1HB GLU 10 6.131 13.612 10.195 68 2HB GLU 10 2HB GLU 10 6.884 14.550 8.905 69 1HG GLU 10 1HG GLU 10 5.360 16.490 10.083 70 2HG GLU 10 2HG GLU 10 5.563 15.407 11.458 71 H ASP 11 H ASP 11 5.594 13.324 6.600 72 HA ASP 11 HA ASP 11 5.173 15.586 4.698 73 1HB ASP 11 1HB ASP 11 7.665 14.157 5.506 74 2HB ASP 11 2HB ASP 11 7.438 14.291 3.775 75 H ALA 12 H ALA 12 3.203 14.467 4.127 76 HA ALA 12 HA ALA 12 3.419 12.967 1.733 77 1HB ALA 12 1HB ALA 12 3.872 10.955 2.854 78 2HB ALA 12 2HB ALA 12 2.835 11.363 4.243 79 3HB ALA 12 3HB ALA 12 2.123 10.909 2.689 80 H SER 13 H SER 13 1.746 13.792 0.616 81 HA SER 13 HA SER 13 -0.472 15.145 1.823 82 1HB SER 13 1HB SER 13 -0.951 15.823 -0.289 83 2HB SER 13 2HB SER 13 0.677 15.248 -0.618 84 HG SER 13 HG SER 13 -0.860 14.449 -2.114 85 HA PRO 14 HA PRO 14 -3.461 11.967 2.416 86 1HB PRO 14 1HB PRO 14 -5.810 12.824 1.226 87 2HB PRO 14 2HB PRO 14 -5.165 13.432 2.773 88 1HG PRO 14 1HG PRO 14 -5.128 14.734 0.083 89 2HG PRO 14 2HG PRO 14 -5.165 15.486 1.709 90 1HD PRO 14 1HD PRO 14 -2.938 15.160 0.031 91 2HD PRO 14 2HD PRO 14 -2.878 15.603 1.757 92 H GLU 15 H GLU 15 -2.545 12.746 -0.834 93 HA GLU 15 HA GLU 15 -3.931 10.532 -2.131 94 1HB GLU 15 1HB GLU 15 -2.483 12.820 -2.991 95 2HB GLU 15 2HB GLU 15 -1.467 11.451 -3.437 96 1HG GLU 15 1HG GLU 15 -3.711 10.441 -4.387 97 2HG GLU 15 2HG GLU 15 -4.295 12.105 -4.286 98 H GLU 16 H GLU 16 -0.817 11.003 -0.462 99 HA GLU 16 HA GLU 16 0.427 8.592 -1.417 100 1HB GLU 16 1HB GLU 16 1.272 10.802 0.008 101 2HB GLU 16 2HB GLU 16 1.132 9.592 1.281 102 1HG GLU 16 1HG GLU 16 3.397 9.620 0.449 103 2HG GLU 16 2HG GLU 16 2.654 8.086 0.033 104 H LEU 17 H LEU 17 -1.736 9.307 1.318 105 HA LEU 17 HA LEU 17 -1.490 6.792 2.654 106 1HB LEU 17 1HB LEU 17 -2.960 9.172 2.943 107 2HB LEU 17 2HB LEU 17 -4.211 7.958 2.693 108 HG LEU 17 HG LEU 17 -1.953 7.611 4.717 109 1HD1 LEU 17 1HD1 LEU 17 -2.797 9.478 5.640 110 2HD1 LEU 17 2HD1 LEU 17 -4.380 9.331 4.858 111 3HD1 LEU 17 3HD1 LEU 17 -3.997 8.378 6.306 112 1HD2 LEU 17 1HD2 LEU 17 -4.271 5.981 3.924 113 2HD2 LEU 17 2HD2 LEU 17 -2.837 5.565 4.875 114 3HD2 LEU 17 3HD2 LEU 17 -4.232 6.306 5.663 115 H SER 18 H SER 18 -3.471 7.745 -0.115 116 HA SER 18 HA SER 18 -4.865 5.232 -0.450 117 1HB SER 18 1HB SER 18 -6.021 6.608 -1.744 118 2HB SER 18 2HB SER 18 -4.750 7.830 -1.738 119 HG SER 18 HG SER 18 -4.224 7.265 -3.661 120 H ARG 19 H ARG 19 -1.675 6.357 -1.420 121 HA ARG 19 HA ARG 19 -1.052 4.199 -3.239 122 1HB ARG 19 1HB ARG 19 0.849 5.371 -3.552 123 2HB ARG 19 2HB ARG 19 0.096 6.603 -2.591 124 1HG ARG 19 1HG ARG 19 2.009 6.526 -1.441 125 2HG ARG 19 2HG ARG 19 1.308 5.244 -0.544 126 1HD ARG 19 1HD ARG 19 2.780 3.758 -1.210 127 2HD ARG 19 2HD ARG 19 2.539 4.154 -2.919 128 HE ARG 19 HE ARG 19 3.986 6.243 -1.610 129 1HH1 ARG 19 2HH2 ARG 19 4.348 3.180 -3.168 130 2HH1 ARG 19 1HH2 ARG 19 6.067 3.340 -3.434 131 1HH2 ARG 19 2HH1 ARG 19 6.190 6.460 -1.913 132 2HH2 ARG 19 1HH1 ARG 19 7.098 5.237 -2.752 133 H TYR 20 H TYR 20 -0.924 4.561 0.224 134 HA TYR 20 HA TYR 20 0.810 2.311 0.729 135 1HB TYR 20 1HB TYR 20 0.669 4.231 2.263 136 2HB TYR 20 2HB TYR 20 -1.045 3.912 2.536 137 HD1 TYR 20 1HD TYR 20 1.979 1.648 2.510 138 HD2 TYR 20 2HD TYR 20 -1.368 3.223 4.750 139 HE1 TYR 20 1HE TYR 20 2.470 0.119 4.335 140 HE2 TYR 20 2HE TYR 20 -0.803 1.683 6.635 141 HH TYR 20 HH TYR 20 1.715 -0.775 6.341 142 H TYR 21 H TYR 21 -2.679 2.834 1.229 143 HA TYR 21 HA TYR 21 -3.482 0.213 1.941 144 1HB TYR 21 1HB TYR 21 -4.731 2.668 0.771 145 2HB TYR 21 2HB TYR 21 -5.587 1.173 0.495 146 HD1 TYR 21 1HD TYR 21 -3.812 2.791 3.451 147 HD2 TYR 21 2HD TYR 21 -7.292 0.728 1.940 148 HE1 TYR 21 1HE TYR 21 -4.905 2.959 5.696 149 HE2 TYR 21 2HE TYR 21 -8.374 0.912 4.151 150 HH TYR 21 HH TYR 21 -8.148 1.609 6.302 151 H ALA 22 H ALA 22 -2.852 1.560 -1.298 152 HA ALA 22 HA ALA 22 -3.674 -0.753 -2.799 153 1HB ALA 22 1HB ALA 22 -2.166 1.777 -3.281 154 2HB ALA 22 2HB ALA 22 -1.758 0.430 -4.351 155 3HB ALA 22 3HB ALA 22 -3.438 0.997 -4.236 156 H SER 23 H SER 23 -0.418 0.314 -1.651 157 HA SER 23 HA SER 23 0.944 -2.027 -2.499 158 1HB SER 23 1HB SER 23 1.737 0.323 -1.360 159 2HB SER 23 2HB SER 23 1.924 -0.781 0.018 160 HG SER 23 HG SER 23 3.772 -0.631 -1.421 161 H LEU 24 H LEU 24 -0.786 -1.400 0.585 162 HA LEU 24 HA LEU 24 -0.085 -3.670 2.027 163 1HB LEU 24 1HB LEU 24 -2.638 -2.070 1.877 164 2HB LEU 24 2HB LEU 24 -2.584 -3.505 2.886 165 HG LEU 24 HG LEU 24 -0.581 -1.237 3.163 166 1HD1 LEU 24 1HD1 LEU 24 -2.321 -0.040 3.972 167 2HD1 LEU 24 2HD1 LEU 24 -3.401 -1.445 4.068 168 3HD1 LEU 24 3HD1 LEU 24 -2.265 -1.096 5.379 169 1HD2 LEU 24 1HD2 LEU 24 -0.261 -3.752 4.124 170 2HD2 LEU 24 2HD2 LEU 24 0.244 -2.312 4.999 171 3HD2 LEU 24 3HD2 LEU 24 -1.285 -3.114 5.406 172 H ARG 25 H ARG 25 -2.717 -3.538 -0.388 173 HA ARG 25 HA ARG 25 -3.483 -6.308 -0.200 174 1HB ARG 25 1HB ARG 25 -3.940 -4.008 -2.008 175 2HB ARG 25 2HB ARG 25 -3.873 -5.528 -2.899 176 1HG ARG 25 1HG ARG 25 -5.732 -6.431 -1.864 177 2HG ARG 25 2HG ARG 25 -5.527 -5.480 -0.382 178 1HD ARG 25 1HD ARG 25 -6.139 -3.423 -1.624 179 2HD ARG 25 2HD ARG 25 -6.489 -4.411 -3.062 180 HE ARG 25 HE ARG 25 -7.937 -5.545 -0.952 181 1HH1 ARG 25 2HH2 ARG 25 -7.928 -2.430 -2.519 182 2HH1 ARG 25 1HH2 ARG 25 -9.593 -2.085 -2.175 183 1HH2 ARG 25 2HH1 ARG 25 -10.055 -5.057 -0.396 184 2HH2 ARG 25 1HH1 ARG 25 -10.754 -3.556 -0.917 185 H HIS 26 H HIS 26 -0.957 -4.740 -2.115 186 HA HIS 26 HA HIS 26 -0.161 -7.231 -3.390 187 1HB HIS 26 1HB HIS 26 0.211 -4.614 -4.011 188 2HB HIS 26 2HB HIS 26 1.746 -4.921 -3.205 189 HD1 HIS 26 1HD HIS 26 3.531 -5.585 -5.017 190 HE1 HIS 26 1HE HIS 26 1.067 -7.766 -7.728 191 H TYR 27 H TYR 27 0.734 -5.527 -0.463 192 HA TYR 27 HA TYR 27 3.011 -7.015 0.332 193 1HB TYR 27 1HB TYR 27 1.570 -4.809 1.269 194 2HB TYR 27 2HB TYR 27 1.392 -5.980 2.548 195 HD1 TYR 27 1HD TYR 27 3.648 -3.787 0.674 196 HD2 TYR 27 2HD TYR 27 3.431 -6.832 3.717 197 HE1 TYR 27 1HE TYR 27 5.971 -3.232 1.403 198 HE2 TYR 27 2HE TYR 27 5.740 -6.277 4.449 199 HH TYR 27 HH TYR 27 7.465 -4.645 4.254 200 H LEU 28 H LEU 28 -0.450 -7.487 0.984 201 HA LEU 28 HA LEU 28 -0.385 -9.723 2.706 202 1HB LEU 28 1HB LEU 28 -2.478 -8.793 2.403 203 2HB LEU 28 2HB LEU 28 -2.278 -8.589 0.681 204 HG LEU 28 HG LEU 28 -2.592 -11.075 0.366 205 1HD1 LEU 28 1HD1 LEU 28 -3.972 -12.044 2.425 206 2HD1 LEU 28 2HD1 LEU 28 -2.205 -12.188 2.359 207 3HD1 LEU 28 3HD1 LEU 28 -2.958 -10.925 3.357 208 1HD2 LEU 28 1HD2 LEU 28 -4.358 -9.388 0.003 209 2HD2 LEU 28 2HD2 LEU 28 -4.964 -10.974 0.486 210 3HD2 LEU 28 3HD2 LEU 28 -4.911 -9.646 1.679 211 H ASN 29 H ASN 29 -0.405 -9.759 -0.895 212 HA ASN 29 HA ASN 29 0.109 -12.605 -1.032 213 1HB ASN 29 1HB ASN 29 -0.704 -10.587 -2.842 214 2HB ASN 29 2HB ASN 29 0.874 -11.095 -3.436 215 1HD2 ASN 29 1HD2 ASN 29 -2.343 -11.688 -3.853 216 2HD2 ASN 29 2HD2 ASN 29 -2.214 -13.400 -4.248 217 H LEU 30 H LEU 30 2.174 -10.046 -0.247 218 HA LEU 30 HA LEU 30 4.618 -11.261 -1.334 219 1HB LEU 30 1HB LEU 30 3.837 -8.665 -0.630 220 2HB LEU 30 2HB LEU 30 4.859 -9.101 0.706 221 HG LEU 30 HG LEU 30 6.266 -9.935 -1.641 222 1HD1 LEU 30 1HD1 LEU 30 6.184 -8.230 -3.212 223 2HD1 LEU 30 2HD1 LEU 30 4.476 -8.375 -2.777 224 3HD1 LEU 30 3HD1 LEU 30 5.449 -7.063 -2.089 225 1HD2 LEU 30 1HD2 LEU 30 7.694 -7.881 -1.068 226 2HD2 LEU 30 2HD2 LEU 30 6.541 -7.584 0.248 227 3HD2 LEU 30 3HD2 LEU 30 7.469 -9.098 0.204 228 H VAL 31 H VAL 31 3.199 -10.574 1.882 229 HA VAL 31 HA VAL 31 5.164 -12.135 3.336 230 HB VAL 31 HB VAL 31 2.418 -11.221 4.235 231 1HG1 VAL 31 1HG1 VAL 31 2.905 -12.327 6.136 232 2HG1 VAL 31 2HG1 VAL 31 4.570 -12.661 5.628 233 3HG1 VAL 31 3HG1 VAL 31 4.184 -11.149 6.438 234 1HG2 VAL 31 1HG2 VAL 31 4.214 -9.390 3.396 235 2HG2 VAL 31 2HG2 VAL 31 3.192 -9.152 4.805 236 3HG2 VAL 31 3HG2 VAL 31 4.885 -9.662 4.991 237 H THR 32 H THR 32 2.371 -13.045 1.519 238 HA THR 32 HA THR 32 1.816 -15.567 2.793 239 HB THR 32 HB THR 32 0.487 -14.081 1.028 240 HG1 THR 32 1HG THR 32 -0.647 -15.532 1.954 241 1HG2 THR 32 1HG2 THR 32 0.341 -14.856 -1.145 242 2HG2 THR 32 2HG2 THR 32 2.099 -14.860 -0.882 243 3HG2 THR 32 3HG2 THR 32 1.182 -16.370 -0.793 244 H ARG 33 H ARG 33 4.623 -14.734 1.345 245 HA ARG 33 HA ARG 33 5.470 -17.528 0.888 246 1HB ARG 33 1HB ARG 33 6.253 -17.119 -1.379 247 2HB ARG 33 2HB ARG 33 4.509 -16.902 -1.288 248 1HG ARG 33 1HG ARG 33 4.610 -14.599 -1.652 249 2HG ARG 33 2HG ARG 33 6.166 -14.429 -0.865 250 1HD ARG 33 1HD ARG 33 6.916 -14.083 -2.926 251 2HD ARG 33 2HD ARG 33 7.048 -15.846 -2.944 252 HE ARG 33 HE ARG 33 4.448 -15.107 -3.850 253 1HH1 ARG 33 2HH2 ARG 33 7.763 -14.921 -4.978 254 2HH1 ARG 33 1HH2 ARG 33 7.310 -14.802 -6.654 255 1HH2 ARG 33 2HH1 ARG 33 3.910 -15.031 -6.027 256 2HH2 ARG 33 1HH1 ARG 33 5.133 -14.787 -7.241 257 H GLN 34 H GLN 34 6.215 -15.444 2.829 258 HA GLN 34 HA GLN 34 9.106 -15.248 2.191 259 1HB GLN 34 1HB GLN 34 7.493 -13.017 2.047 260 2HB GLN 34 2HB GLN 34 7.929 -12.982 3.742 261 1HG GLN 34 1HG GLN 34 10.362 -13.514 2.298 262 2HG GLN 34 2HG GLN 34 9.489 -12.310 1.358 263 1HE2 GLN 34 1HE2 GLN 34 10.148 -10.210 1.921 264 2HE2 GLN 34 2HE2 GLN 34 10.699 -9.821 3.549 265 H ARG 35 H ARG 35 10.350 -14.575 4.250 266 HA ARG 35 HA ARG 35 9.385 -15.183 6.824 267 1HB ARG 35 1HB ARG 35 10.270 -17.491 5.199 268 2HB ARG 35 2HB ARG 35 11.233 -17.343 6.643 269 1HG ARG 35 1HG ARG 35 8.209 -17.235 6.852 270 2HG ARG 35 2HG ARG 35 9.038 -18.763 6.637 271 1HD ARG 35 1HD ARG 35 8.798 -18.601 8.952 272 2HD ARG 35 2HD ARG 35 10.464 -18.155 8.663 273 HE ARG 35 HE ARG 35 10.007 -16.125 9.623 274 1HH1 ARG 35 2HH2 ARG 35 6.925 -17.419 8.627 275 2HH1 ARG 35 1HH2 ARG 35 5.997 -16.178 9.396 276 1HH2 ARG 35 2HH1 ARG 35 8.775 -14.384 10.453 277 2HH2 ARG 35 1HH1 ARG 35 7.054 -14.454 10.329 278 H TYR 36 H TYR 36 10.896 -14.670 8.323 279 HA TYR 36 HA TYR 36 13.314 -13.257 7.566 280 1HB TYR 36 1HB TYR 36 12.082 -12.401 9.408 281 2HB TYR 36 2HB TYR 36 11.924 -13.988 10.153 282 HD1 TYR 36 1HD TYR 36 13.040 -14.104 12.179 283 HD2 TYR 36 2HD TYR 36 14.879 -11.953 8.918 284 HE1 TYR 36 1HE TYR 36 15.033 -13.648 13.600 285 HE2 TYR 36 2HE TYR 36 16.895 -11.541 10.339 286 HH TYR 36 HH TYR 36 16.900 -12.000 13.721 287 1HN NH2 37 NH1 NHE 37 15.334 -14.196 7.250 288 2HN NH2 37 NH2 NHE 37 15.749 -15.752 7.965 Start of MODEL 9 1 1H TYR 1 1H TYR 1 17.694 -9.314 5.851 2 2H TYR 1 2H TYR 1 16.980 -10.604 6.573 3 3H TYR 1 3H TYR 1 17.941 -10.821 5.263 4 HA TYR 1 HA TYR 1 16.373 -9.391 3.963 5 1HB TYR 1 1HB TYR 1 15.720 -12.176 4.913 6 2HB TYR 1 2HB TYR 1 14.592 -11.321 3.874 7 HD1 TYR 1 1HD TYR 1 15.801 -10.000 1.814 8 HD2 TYR 1 2HD TYR 1 17.098 -13.679 3.679 9 HE1 TYR 1 1HE TYR 1 17.025 -10.628 -0.255 10 HE2 TYR 1 2HE TYR 1 18.311 -14.294 1.597 11 HH TYR 1 HH TYR 1 19.221 -13.325 -0.424 12 HA PRO 2 HA PRO 2 13.417 -7.796 7.096 13 1HB PRO 2 1HB PRO 2 13.738 -5.110 6.570 14 2HB PRO 2 2HB PRO 2 14.728 -6.027 7.740 15 1HG PRO 2 1HG PRO 2 15.470 -5.071 5.000 16 2HG PRO 2 2HG PRO 2 16.510 -5.356 6.431 17 1HD PRO 2 1HD PRO 2 16.114 -7.095 4.199 18 2HD PRO 2 2HD PRO 2 16.971 -7.468 5.730 19 H ALA 3 H ALA 3 11.361 -6.966 6.708 20 HA ALA 3 HA ALA 3 10.522 -5.824 4.201 21 1HB ALA 3 1HB ALA 3 10.709 -8.405 3.778 22 2HB ALA 3 2HB ALA 3 9.281 -8.532 4.812 23 3HB ALA 3 3HB ALA 3 9.222 -7.572 3.318 24 H LYS 4 H LYS 4 9.365 -4.200 5.178 25 HA LYS 4 HA LYS 4 7.197 -4.988 7.020 26 1HB LYS 4 1HB LYS 4 7.556 -3.074 8.458 27 2HB LYS 4 2HB LYS 4 8.960 -4.095 8.466 28 1HG LYS 4 1HG LYS 4 8.999 -1.813 6.479 29 2HG LYS 4 2HG LYS 4 8.914 -1.363 8.156 30 1HD LYS 4 1HD LYS 4 10.943 -3.409 7.941 31 2HD LYS 4 2HD LYS 4 11.199 -2.268 6.621 32 1HE LYS 4 1HE LYS 4 11.584 -0.461 8.038 33 2HE LYS 4 2HE LYS 4 10.587 -1.121 9.336 34 1HZ LYS 4 1HZ LYS 4 13.233 -2.205 8.604 35 2HZ LYS 4 2HZ LYS 4 12.933 -1.198 9.873 36 3HZ LYS 4 3HZ LYS 4 12.274 -2.705 9.847 37 HA PRO 5 HA PRO 5 4.794 -2.437 4.330 38 1HB PRO 5 1HB PRO 5 2.764 -1.645 5.974 39 2HB PRO 5 2HB PRO 5 2.899 -3.261 5.245 40 1HG PRO 5 1HG PRO 5 3.381 -2.420 8.066 41 2HG PRO 5 2HG PRO 5 2.886 -4.016 7.424 42 1HD PRO 5 1HD PRO 5 5.473 -3.212 8.223 43 2HD PRO 5 2HD PRO 5 5.059 -4.706 7.332 44 H GLU 6 H GLU 6 5.774 -0.625 3.670 45 HA GLU 6 HA GLU 6 6.890 1.376 5.312 46 1HB GLU 6 1HB GLU 6 7.170 0.815 2.723 47 2HB GLU 6 2HB GLU 6 5.849 1.964 2.521 48 1HG GLU 6 1HG GLU 6 8.014 3.071 2.233 49 2HG GLU 6 2HG GLU 6 7.172 3.721 3.632 50 H ALA 7 H ALA 7 6.234 3.507 5.826 51 HA ALA 7 HA ALA 7 3.552 4.485 5.273 52 1HB ALA 7 1HB ALA 7 4.009 2.859 7.709 53 2HB ALA 7 2HB ALA 7 3.197 4.418 7.980 54 3HB ALA 7 3HB ALA 7 2.529 3.246 6.831 55 HA PRO 8 HA PRO 8 6.634 7.717 6.352 56 1HB PRO 8 1HB PRO 8 5.747 9.607 4.529 57 2HB PRO 8 2HB PRO 8 6.956 8.342 4.176 58 1HG PRO 8 1HG PRO 8 4.090 8.462 3.358 59 2HG PRO 8 2HG PRO 8 5.472 7.666 2.550 60 1HD PRO 8 1HD PRO 8 3.489 6.457 4.192 61 2HD PRO 8 2HD PRO 8 4.992 5.682 3.614 62 H GLY 9 H GLY 9 6.277 9.854 7.284 63 1HA GLY 9 1HA GLY 9 3.583 10.768 7.882 64 2HA GLY 9 2HA GLY 9 4.476 10.127 9.284 65 H GLU 10 H GLU 10 3.663 12.869 8.792 66 HA GLU 10 HA GLU 10 4.413 14.970 9.199 67 1HB GLU 10 1HB GLU 10 6.325 13.550 10.409 68 2HB GLU 10 2HB GLU 10 7.336 14.261 9.169 69 1HG GLU 10 1HG GLU 10 5.484 16.021 10.818 70 2HG GLU 10 2HG GLU 10 6.897 15.330 11.591 71 H ASP 11 H ASP 11 5.757 13.152 6.577 72 HA ASP 11 HA ASP 11 5.466 15.472 4.760 73 1HB ASP 11 1HB ASP 11 7.822 15.479 5.395 74 2HB ASP 11 2HB ASP 11 7.974 13.772 4.974 75 H ALA 12 H ALA 12 3.563 14.379 4.121 76 HA ALA 12 HA ALA 12 3.812 12.848 1.771 77 1HB ALA 12 1HB ALA 12 3.355 11.259 4.277 78 2HB ALA 12 2HB ALA 12 2.371 10.840 2.863 79 3HB ALA 12 3HB ALA 12 4.145 10.811 2.753 80 H SER 13 H SER 13 2.195 13.771 0.597 81 HA SER 13 HA SER 13 -0.043 15.097 1.630 82 1HB SER 13 1HB SER 13 -0.533 14.149 -1.046 83 2HB SER 13 2HB SER 13 -0.088 15.775 -0.505 84 HG SER 13 HG SER 13 1.362 14.784 -2.056 85 HA PRO 14 HA PRO 14 -3.058 11.984 2.298 86 1HB PRO 14 1HB PRO 14 -5.383 12.923 1.117 87 2HB PRO 14 2HB PRO 14 -4.698 13.525 2.647 88 1HG PRO 14 1HG PRO 14 -4.618 14.783 -0.065 89 2HG PRO 14 2HG PRO 14 -4.632 15.559 1.543 90 1HD PRO 14 1HD PRO 14 -2.400 15.150 -0.115 91 2HD PRO 14 2HD PRO 14 -2.338 15.578 1.610 92 H GLU 15 H GLU 15 -2.273 12.759 -0.968 93 HA GLU 15 HA GLU 15 -3.577 10.535 -2.272 94 1HB GLU 15 1HB GLU 15 -2.088 12.812 -3.091 95 2HB GLU 15 2HB GLU 15 -1.107 11.426 -3.578 96 1HG GLU 15 1HG GLU 15 -3.151 10.425 -4.650 97 2HG GLU 15 2HG GLU 15 -4.057 11.878 -4.225 98 H GLU 16 H GLU 16 -0.393 10.982 -0.641 99 HA GLU 16 HA GLU 16 0.729 8.522 -1.564 100 1HB GLU 16 1HB GLU 16 1.716 10.702 -0.224 101 2HB GLU 16 2HB GLU 16 1.554 9.554 1.096 102 1HG GLU 16 1HG GLU 16 3.775 9.362 0.256 103 2HG GLU 16 2HG GLU 16 2.910 7.893 -0.203 104 H LEU 17 H LEU 17 -1.259 9.331 1.285 105 HA LEU 17 HA LEU 17 -1.091 6.789 2.560 106 1HB LEU 17 1HB LEU 17 -2.309 9.182 3.099 107 2HB LEU 17 2HB LEU 17 -3.723 8.221 2.681 108 HG LEU 17 HG LEU 17 -1.615 7.281 4.678 109 1HD1 LEU 17 1HD1 LEU 17 -3.836 9.273 5.040 110 2HD1 LEU 17 2HD1 LEU 17 -3.487 8.141 6.365 111 3HD1 LEU 17 3HD1 LEU 17 -2.217 9.207 5.755 112 1HD2 LEU 17 1HD2 LEU 17 -3.612 5.774 3.649 113 2HD2 LEU 17 2HD2 LEU 17 -3.040 5.621 5.308 114 3HD2 LEU 17 3HD2 LEU 17 -4.514 6.554 4.948 115 H SER 18 H SER 18 -3.147 7.872 -0.128 116 HA SER 18 HA SER 18 -4.669 5.416 -0.357 117 1HB SER 18 1HB SER 18 -5.554 6.282 -2.331 118 2HB SER 18 2HB SER 18 -5.249 7.710 -1.329 119 HG SER 18 HG SER 18 -3.188 7.918 -2.565 120 H ARG 19 H ARG 19 -1.452 6.304 -1.379 121 HA ARG 19 HA ARG 19 -1.067 4.127 -3.278 122 1HB ARG 19 1HB ARG 19 0.845 5.217 -3.756 123 2HB ARG 19 2HB ARG 19 0.215 6.496 -2.771 124 1HG ARG 19 1HG ARG 19 2.271 6.379 -1.877 125 2HG ARG 19 2HG ARG 19 1.548 5.219 -0.795 126 1HD ARG 19 1HD ARG 19 2.817 3.530 -1.489 127 2HD ARG 19 2HD ARG 19 2.541 3.886 -3.191 128 HE ARG 19 HE ARG 19 4.428 5.225 -3.276 129 1HH1 ARG 19 2HH2 ARG 19 3.874 4.446 0.094 130 2HH1 ARG 19 1HH2 ARG 19 5.411 5.103 0.604 131 1HH2 ARG 19 2HH1 ARG 19 6.295 6.152 -2.562 132 2HH2 ARG 19 1HH1 ARG 19 6.807 6.018 -0.906 133 H TYR 20 H TYR 20 -0.773 4.545 0.177 134 HA TYR 20 HA TYR 20 0.899 2.235 0.634 135 1HB TYR 20 1HB TYR 20 0.898 4.074 2.231 136 2HB TYR 20 2HB TYR 20 -0.835 3.896 2.487 137 HD1 TYR 20 1HD TYR 20 1.698 1.098 2.336 138 HD2 TYR 20 2HD TYR 20 -0.977 3.454 4.784 139 HE1 TYR 20 1HE TYR 20 1.998 -0.485 4.188 140 HE2 TYR 20 2HE TYR 20 -0.631 1.873 6.664 141 HH TYR 20 HH TYR 20 0.405 -0.008 7.364 142 H TYR 21 H TYR 21 -2.586 2.819 1.290 143 HA TYR 21 HA TYR 21 -3.374 0.245 2.039 144 1HB TYR 21 1HB TYR 21 -4.677 2.602 0.741 145 2HB TYR 21 2HB TYR 21 -5.527 1.077 0.567 146 HD1 TYR 21 1HD TYR 21 -5.253 3.893 2.652 147 HD2 TYR 21 2HD TYR 21 -5.698 -0.400 2.785 148 HE1 TYR 21 1HE TYR 21 -6.444 4.078 4.836 149 HE2 TYR 21 2HE TYR 21 -6.849 -0.209 4.983 150 HH TYR 21 HH TYR 21 -7.916 2.866 6.305 151 H ALA 22 H ALA 22 -2.883 1.430 -1.279 152 HA ALA 22 HA ALA 22 -3.695 -0.968 -2.664 153 1HB ALA 22 1HB ALA 22 -2.248 0.101 -4.492 154 2HB ALA 22 2HB ALA 22 -3.585 1.096 -3.873 155 3HB ALA 22 3HB ALA 22 -1.918 1.415 -3.350 156 H SER 23 H SER 23 -0.433 0.250 -1.677 157 HA SER 23 HA SER 23 0.977 -2.079 -2.484 158 1HB SER 23 1HB SER 23 1.724 0.363 -1.475 159 2HB SER 23 2HB SER 23 2.058 -0.690 -0.090 160 HG SER 23 HG SER 23 3.332 -1.980 -1.476 161 H LEU 24 H LEU 24 -0.712 -1.381 0.579 162 HA LEU 24 HA LEU 24 0.155 -3.546 2.130 163 1HB LEU 24 1HB LEU 24 -2.050 -1.627 2.177 164 2HB LEU 24 2HB LEU 24 -2.616 -3.189 2.741 165 HG LEU 24 HG LEU 24 -0.178 -1.762 3.811 166 1HD1 LEU 24 1HD1 LEU 24 -2.940 -2.054 5.082 167 2HD1 LEU 24 2HD1 LEU 24 -1.552 -1.137 5.721 168 3HD1 LEU 24 3HD1 LEU 24 -2.376 -0.593 4.249 169 1HD2 LEU 24 1HD2 LEU 24 -1.621 -3.946 5.318 170 2HD2 LEU 24 2HD2 LEU 24 -0.481 -4.411 4.057 171 3HD2 LEU 24 3HD2 LEU 24 0.077 -3.413 5.415 172 H ARG 25 H ARG 25 -2.729 -3.485 -0.016 173 HA ARG 25 HA ARG 25 -3.368 -6.286 0.258 174 1HB ARG 25 1HB ARG 25 -3.913 -4.180 -1.856 175 2HB ARG 25 2HB ARG 25 -4.130 -5.878 -2.259 176 1HG ARG 25 1HG ARG 25 -5.488 -5.831 0.115 177 2HG ARG 25 2HG ARG 25 -5.706 -4.155 -0.396 178 1HD ARG 25 1HD ARG 25 -6.199 -5.729 -2.738 179 2HD ARG 25 2HD ARG 25 -6.870 -6.677 -1.425 180 HE ARG 25 HE ARG 25 -8.538 -5.104 -1.134 181 1HH1 ARG 25 2HH2 ARG 25 -6.152 -3.740 -3.304 182 2HH1 ARG 25 1HH2 ARG 25 -7.140 -2.384 -3.758 183 1HH2 ARG 25 2HH1 ARG 25 -9.809 -3.364 -1.752 184 2HH2 ARG 25 1HH1 ARG 25 -9.187 -2.166 -2.846 185 H HIS 26 H HIS 26 -1.051 -4.651 -1.889 186 HA HIS 26 HA HIS 26 -0.325 -7.129 -3.195 187 1HB HIS 26 1HB HIS 26 0.051 -4.522 -3.822 188 2HB HIS 26 2HB HIS 26 1.631 -4.861 -3.106 189 HD1 HIS 26 1HD HIS 26 3.204 -5.258 -5.183 190 HE1 HIS 26 1HE HIS 26 0.697 -7.758 -7.547 191 H TYR 27 H TYR 27 0.826 -5.483 -0.301 192 HA TYR 27 HA TYR 27 3.091 -7.061 0.276 193 1HB TYR 27 1HB TYR 27 1.858 -4.837 1.376 194 2HB TYR 27 2HB TYR 27 1.631 -6.026 2.631 195 HD1 TYR 27 1HD TYR 27 4.057 -7.601 2.721 196 HD2 TYR 27 2HD TYR 27 3.600 -3.409 1.803 197 HE1 TYR 27 1HE TYR 27 6.460 -7.221 3.251 198 HE2 TYR 27 2HE TYR 27 5.990 -3.042 2.324 199 HH TYR 27 HH TYR 27 7.759 -3.983 3.382 200 H LEU 28 H LEU 28 -0.315 -7.468 1.157 201 HA LEU 28 HA LEU 28 -0.180 -9.709 2.878 202 1HB LEU 28 1HB LEU 28 -2.253 -8.665 2.705 203 2HB LEU 28 2HB LEU 28 -2.204 -8.570 0.962 204 HG LEU 28 HG LEU 28 -2.616 -11.057 0.831 205 1HD1 LEU 28 1HD1 LEU 28 -2.415 -10.806 3.777 206 2HD1 LEU 28 2HD1 LEU 28 -3.842 -11.699 3.216 207 3HD1 LEU 28 3HD1 LEU 28 -2.231 -12.211 2.713 208 1HD2 LEU 28 1HD2 LEU 28 -4.583 -9.084 1.963 209 2HD2 LEU 28 2HD2 LEU 28 -4.407 -9.742 0.321 210 3HD2 LEU 28 3HD2 LEU 28 -5.061 -10.763 1.603 211 H ASN 29 H ASN 29 -0.547 -9.741 -0.706 212 HA ASN 29 HA ASN 29 -0.024 -12.592 -0.858 213 1HB ASN 29 1HB ASN 29 -0.545 -10.369 -2.803 214 2HB ASN 29 2HB ASN 29 0.330 -11.770 -3.411 215 1HD2 ASN 29 1HD2 ASN 29 -0.775 -13.676 -3.857 216 2HD2 ASN 29 2HD2 ASN 29 -2.515 -13.769 -3.574 217 H LEU 30 H LEU 30 2.118 -10.035 -0.310 218 HA LEU 30 HA LEU 30 4.381 -11.264 -1.717 219 1HB LEU 30 1HB LEU 30 3.745 -8.668 -0.876 220 2HB LEU 30 2HB LEU 30 4.936 -9.135 0.293 221 HG LEU 30 HG LEU 30 5.975 -9.962 -2.244 222 1HD1 LEU 30 1HD1 LEU 30 5.753 -8.162 -3.734 223 2HD1 LEU 30 2HD1 LEU 30 4.108 -8.371 -3.126 224 3HD1 LEU 30 3HD1 LEU 30 5.113 -7.068 -2.487 225 1HD2 LEU 30 1HD2 LEU 30 7.291 -9.123 -0.374 226 2HD2 LEU 30 2HD2 LEU 30 7.625 -8.177 -1.842 227 3HD2 LEU 30 3HD2 LEU 30 6.583 -7.504 -0.566 228 H VAL 31 H VAL 31 3.469 -10.594 1.682 229 HA VAL 31 HA VAL 31 5.533 -12.281 2.841 230 HB VAL 31 HB VAL 31 3.034 -10.939 3.882 231 1HG1 VAL 31 1HG1 VAL 31 4.821 -12.808 5.499 232 2HG1 VAL 31 2HG1 VAL 31 3.681 -11.627 6.194 233 3HG1 VAL 31 3HG1 VAL 31 3.065 -12.963 5.218 234 1HG2 VAL 31 1HG2 VAL 31 4.682 -9.666 5.185 235 2HG2 VAL 31 2HG2 VAL 31 5.992 -10.716 4.608 236 3HG2 VAL 31 3HG2 VAL 31 5.148 -9.645 3.476 237 H THR 32 H THR 32 2.493 -13.049 1.362 238 HA THR 32 HA THR 32 2.191 -15.639 2.594 239 HB THR 32 HB THR 32 0.526 -14.086 1.235 240 HG1 THR 32 1HG THR 32 -0.841 -15.740 1.451 241 1HG2 THR 32 1HG2 THR 32 1.673 -14.795 -1.009 242 2HG2 THR 32 2HG2 THR 32 0.803 -16.316 -0.774 243 3HG2 THR 32 3HG2 THR 32 -0.096 -14.793 -0.887 244 H ARG 33 H ARG 33 4.754 -14.761 0.855 245 HA ARG 33 HA ARG 33 5.419 -17.518 0.162 246 1HB ARG 33 1HB ARG 33 4.071 -16.390 -1.780 247 2HB ARG 33 2HB ARG 33 5.565 -15.520 -2.121 248 1HG ARG 33 1HG ARG 33 6.729 -17.558 -2.624 249 2HG ARG 33 2HG ARG 33 5.512 -18.562 -1.809 250 1HD ARG 33 1HD ARG 33 3.877 -18.165 -3.481 251 2HD ARG 33 2HD ARG 33 4.837 -16.865 -4.225 252 HE ARG 33 HE ARG 33 6.436 -19.163 -4.299 253 1HH1 ARG 33 2HH2 ARG 33 3.387 -18.179 -5.676 254 2HH1 ARG 33 1HH2 ARG 33 3.577 -19.127 -7.132 255 1HH2 ARG 33 2HH1 ARG 33 6.682 -20.371 -6.189 256 2HH2 ARG 33 1HH1 ARG 33 5.449 -20.350 -7.397 257 H GLN 34 H GLN 34 6.509 -15.676 2.051 258 HA GLN 34 HA GLN 34 9.277 -15.467 1.003 259 1HB GLN 34 1HB GLN 34 7.703 -13.250 1.271 260 2HB GLN 34 2HB GLN 34 8.367 -13.327 2.894 261 1HG GLN 34 1HG GLN 34 10.067 -13.440 0.353 262 2HG GLN 34 2HG GLN 34 9.611 -11.925 1.127 263 1HE2 GLN 34 1HE2 GLN 34 12.227 -14.005 0.917 264 2HE2 GLN 34 2HE2 GLN 34 12.851 -13.600 2.523 265 H ARG 35 H ARG 35 10.871 -15.779 2.483 266 HA ARG 35 HA ARG 35 11.894 -17.071 4.044 267 1HB ARG 35 1HB ARG 35 11.475 -14.776 5.010 268 2HB ARG 35 2HB ARG 35 10.156 -15.482 5.953 269 1HG ARG 35 1HG ARG 35 11.682 -16.996 7.070 270 2HG ARG 35 2HG ARG 35 13.015 -16.556 5.990 271 1HD ARG 35 1HD ARG 35 13.172 -14.343 6.860 272 2HD ARG 35 2HD ARG 35 11.638 -14.467 7.722 273 HE ARG 35 HE ARG 35 14.232 -15.368 8.636 274 1HH1 ARG 35 2HH2 ARG 35 10.827 -16.102 8.927 275 2HH1 ARG 35 1HH2 ARG 35 10.992 -16.862 10.486 276 1HH2 ARG 35 2HH1 ARG 35 14.433 -16.378 10.645 277 2HH2 ARG 35 1HH1 ARG 35 13.016 -17.011 11.430 278 H TYR 36 H TYR 36 11.015 -19.039 3.330 279 HA TYR 36 HA TYR 36 8.731 -20.274 4.610 280 1HB TYR 36 1HB TYR 36 9.424 -20.690 2.268 281 2HB TYR 36 2HB TYR 36 10.906 -21.442 2.830 282 HD1 TYR 36 1HD TYR 36 10.820 -23.639 4.041 283 HD2 TYR 36 2HD TYR 36 7.299 -21.849 2.306 284 HE1 TYR 36 1HE TYR 36 9.647 -25.825 4.181 285 HE2 TYR 36 2HE TYR 36 6.129 -24.053 2.435 286 HH TYR 36 HH TYR 36 7.726 -27.009 3.613 287 1HN NH2 37 NH1 NHE 37 9.063 -20.436 6.894 288 2HN NH2 37 NH2 NHE 37 10.430 -21.395 7.504 Start of MODEL 10 1 1H TYR 1 1H TYR 1 19.465 -0.724 8.784 2 2H TYR 1 2H TYR 1 18.546 0.259 7.817 3 3H TYR 1 3H TYR 1 17.899 -0.373 9.183 4 HA TYR 1 HA TYR 1 18.574 -1.805 6.729 5 1HB TYR 1 1HB TYR 1 18.243 -2.830 9.541 6 2HB TYR 1 2HB TYR 1 17.543 -3.760 8.244 7 HD1 TYR 1 1HD TYR 1 18.837 -5.187 6.868 8 HD2 TYR 1 2HD TYR 1 20.809 -2.286 9.399 9 HE1 TYR 1 1HE TYR 1 21.043 -6.213 6.348 10 HE2 TYR 1 2HE TYR 1 22.990 -3.295 8.849 11 HH TYR 1 HH TYR 1 24.090 -4.982 7.728 12 HA PRO 2 HA PRO 2 14.202 -1.219 6.097 13 1HB PRO 2 1HB PRO 2 13.548 -3.427 4.563 14 2HB PRO 2 2HB PRO 2 14.407 -1.994 3.937 15 1HG PRO 2 1HG PRO 2 15.500 -4.695 4.599 16 2HG PRO 2 2HG PRO 2 16.085 -3.492 3.413 17 1HD PRO 2 1HD PRO 2 17.085 -3.999 6.027 18 2HD PRO 2 2HD PRO 2 17.556 -2.645 4.959 19 H ALA 3 H ALA 3 12.180 -1.987 6.817 20 HA ALA 3 HA ALA 3 11.517 -4.450 7.941 21 1HB ALA 3 1HB ALA 3 13.120 -2.753 9.739 22 2HB ALA 3 2HB ALA 3 11.500 -2.970 10.386 23 3HB ALA 3 3HB ALA 3 12.482 -4.388 9.995 24 H LYS 4 H LYS 4 9.455 -4.244 9.119 25 HA LYS 4 HA LYS 4 7.266 -3.670 9.156 26 1HB LYS 4 1HB LYS 4 8.533 -0.911 9.446 27 2HB LYS 4 2HB LYS 4 6.826 -1.073 9.374 28 1HG LYS 4 1HG LYS 4 6.935 -1.323 11.597 29 2HG LYS 4 2HG LYS 4 7.261 -3.002 11.235 30 1HD LYS 4 1HD LYS 4 9.267 -2.866 12.272 31 2HD LYS 4 2HD LYS 4 9.792 -1.648 11.117 32 1HE LYS 4 1HE LYS 4 10.046 -0.590 13.174 33 2HE LYS 4 2HE LYS 4 8.552 0.087 12.517 34 1HZ LYS 4 1HZ LYS 4 8.146 -2.274 14.110 35 2HZ LYS 4 2HZ LYS 4 8.831 -1.056 14.971 36 3HZ LYS 4 3HZ LYS 4 7.382 -0.832 14.204 37 HA PRO 5 HA PRO 5 5.794 -2.943 5.120 38 1HB PRO 5 1HB PRO 5 3.282 -1.760 5.501 39 2HB PRO 5 2HB PRO 5 3.641 -3.498 5.572 40 1HG PRO 5 1HG PRO 5 3.070 -1.648 7.788 41 2HG PRO 5 2HG PRO 5 2.978 -3.430 7.745 42 1HD PRO 5 1HD PRO 5 5.001 -1.819 8.877 43 2HD PRO 5 2HD PRO 5 5.026 -3.596 8.722 44 H GLU 6 H GLU 6 4.943 -1.259 3.574 45 HA GLU 6 HA GLU 6 6.615 1.006 3.606 46 1HB GLU 6 1HB GLU 6 5.378 -0.168 1.660 47 2HB GLU 6 2HB GLU 6 3.998 0.854 2.097 48 1HG GLU 6 1HG GLU 6 4.960 2.723 1.291 49 2HG GLU 6 2HG GLU 6 6.552 2.335 1.860 50 H ALA 7 H ALA 7 6.072 3.277 3.787 51 HA ALA 7 HA ALA 7 3.719 3.903 5.446 52 1HB ALA 7 1HB ALA 7 5.598 3.244 6.971 53 2HB ALA 7 2HB ALA 7 6.575 4.561 6.283 54 3HB ALA 7 3HB ALA 7 5.089 4.925 7.184 55 HA PRO 8 HA PRO 8 4.017 7.557 2.960 56 1HB PRO 8 1HB PRO 8 2.603 9.364 4.447 57 2HB PRO 8 2HB PRO 8 1.866 8.030 3.533 58 1HG PRO 8 1HG PRO 8 2.240 8.236 6.480 59 2HG PRO 8 2HG PRO 8 0.980 7.390 5.535 60 1HD PRO 8 1HD PRO 8 3.292 6.238 6.696 61 2HD PRO 8 2HD PRO 8 2.205 5.464 5.513 62 H GLY 9 H GLY 9 4.848 9.893 3.003 63 1HA GLY 9 1HA GLY 9 6.423 10.775 5.263 64 2HA GLY 9 2HA GLY 9 7.404 10.156 3.914 65 H GLU 10 H GLU 10 7.254 12.911 4.866 66 HA GLU 10 HA GLU 10 7.278 15.023 4.005 67 1HB GLU 10 1HB GLU 10 7.827 13.690 1.750 68 2HB GLU 10 2HB GLU 10 6.221 14.246 1.285 69 1HG GLU 10 1HG GLU 10 7.149 16.597 2.180 70 2HG GLU 10 2HG GLU 10 8.707 15.816 1.940 71 H ASP 11 H ASP 11 5.570 15.172 5.626 72 HA ASP 11 HA ASP 11 3.542 15.774 6.428 73 1HB ASP 11 1HB ASP 11 3.144 16.963 3.655 74 2HB ASP 11 2HB ASP 11 2.228 17.352 5.092 75 H ALA 12 H ALA 12 3.714 13.334 4.422 76 HA ALA 12 HA ALA 12 2.479 11.711 3.478 77 1HB ALA 12 1HB ALA 12 0.718 12.144 5.926 78 2HB ALA 12 2HB ALA 12 0.747 10.693 4.900 79 3HB ALA 12 3HB ALA 12 2.182 11.144 5.862 80 H SER 13 H SER 13 1.998 12.890 1.589 81 HA SER 13 HA SER 13 -0.096 14.799 1.422 82 1HB SER 13 1HB SER 13 0.628 15.098 -0.672 83 2HB SER 13 2HB SER 13 1.945 14.023 -0.224 84 HG SER 13 HG SER 13 0.969 13.356 -2.146 85 HA PRO 14 HA PRO 14 -3.810 12.505 0.959 86 1HB PRO 14 1HB PRO 14 -5.105 13.506 -1.279 87 2HB PRO 14 2HB PRO 14 -5.050 14.299 0.316 88 1HG PRO 14 1HG PRO 14 -3.528 14.972 -2.164 89 2HG PRO 14 2HG PRO 14 -4.039 16.036 -0.827 90 1HD PRO 14 1HD PRO 14 -1.487 14.923 -1.265 91 2HD PRO 14 2HD PRO 14 -2.012 15.724 0.243 92 H GLU 15 H GLU 15 -1.616 12.560 -1.782 93 HA GLU 15 HA GLU 15 -2.795 10.221 -3.084 94 1HB GLU 15 1HB GLU 15 -0.909 12.261 -3.808 95 2HB GLU 15 2HB GLU 15 0.001 10.770 -3.781 96 1HG GLU 15 1HG GLU 15 -0.794 10.256 -5.796 97 2HG GLU 15 2HG GLU 15 -2.407 10.083 -5.133 98 H GLU 16 H GLU 16 -0.410 10.843 -0.569 99 HA GLU 16 HA GLU 16 0.883 8.274 -0.669 100 1HB GLU 16 1HB GLU 16 0.905 10.634 1.044 101 2HB GLU 16 2HB GLU 16 0.772 9.216 2.038 102 1HG GLU 16 1HG GLU 16 3.034 9.203 1.886 103 2HG GLU 16 2HG GLU 16 2.766 8.367 0.375 104 H LEU 17 H LEU 17 -2.153 9.413 0.802 105 HA LEU 17 HA LEU 17 -2.576 7.155 2.458 106 1HB LEU 17 1HB LEU 17 -4.001 9.459 1.879 107 2HB LEU 17 2HB LEU 17 -4.958 8.268 1.034 108 HG LEU 17 HG LEU 17 -4.446 6.981 3.471 109 1HD1 LEU 17 1HD1 LEU 17 -3.738 9.621 4.027 110 2HD1 LEU 17 2HD1 LEU 17 -5.413 9.536 4.579 111 3HD1 LEU 17 3HD1 LEU 17 -4.206 8.394 5.200 112 1HD2 LEU 17 1HD2 LEU 17 -6.589 7.167 2.160 113 2HD2 LEU 17 2HD2 LEU 17 -6.739 7.186 3.919 114 3HD2 LEU 17 3HD2 LEU 17 -6.882 8.705 3.002 115 H SER 18 H SER 18 -3.292 7.603 -1.010 116 HA SER 18 HA SER 18 -4.454 5.015 -1.462 117 1HB SER 18 1HB SER 18 -2.982 6.830 -3.418 118 2HB SER 18 2HB SER 18 -4.040 5.469 -3.821 119 HG SER 18 HG SER 18 -5.317 7.253 -3.889 120 H ARG 19 H ARG 19 -1.125 6.052 -1.073 121 HA ARG 19 HA ARG 19 0.114 3.709 -2.285 122 1HB ARG 19 1HB ARG 19 2.038 4.792 -1.905 123 2HB ARG 19 2HB ARG 19 1.026 6.160 -1.564 124 1HG ARG 19 1HG ARG 19 2.224 6.315 0.317 125 2HG ARG 19 2HG ARG 19 1.203 5.126 1.000 126 1HD ARG 19 1HD ARG 19 2.775 3.584 1.155 127 2HD ARG 19 2HD ARG 19 3.372 3.830 -0.480 128 HE ARG 19 HE ARG 19 4.569 4.853 1.890 129 1HH1 ARG 19 2HH2 ARG 19 3.855 6.040 -1.320 130 2HH1 ARG 19 1HH2 ARG 19 5.075 7.284 -1.249 131 1HH2 ARG 19 2HH1 ARG 19 6.096 6.293 1.942 132 2HH2 ARG 19 1HH1 ARG 19 6.474 7.325 0.554 133 H TYR 20 H TYR 20 -1.128 4.547 0.891 134 HA TYR 20 HA TYR 20 0.124 2.380 2.329 135 1HB TYR 20 1HB TYR 20 -0.660 4.494 3.369 136 2HB TYR 20 2HB TYR 20 -2.324 4.085 2.967 137 HD1 TYR 20 1HD TYR 20 0.563 2.275 4.635 138 HD2 TYR 20 2HD TYR 20 -3.593 3.461 4.804 139 HE1 TYR 20 1HE TYR 20 0.330 1.151 6.828 140 HE2 TYR 20 2HE TYR 20 -3.814 2.332 7.019 141 HH TYR 20 HH TYR 20 -1.104 1.218 8.836 142 H TYR 21 H TYR 21 -3.175 2.921 1.115 143 HA TYR 21 HA TYR 21 -4.185 0.299 1.627 144 1HB TYR 21 1HB TYR 21 -4.996 2.641 -0.098 145 2HB TYR 21 2HB TYR 21 -5.783 1.094 -0.337 146 HD1 TYR 21 1HD TYR 21 -7.125 0.014 1.402 147 HD2 TYR 21 2HD TYR 21 -5.461 3.958 1.962 148 HE1 TYR 21 1HE TYR 21 -8.706 0.415 3.276 149 HE2 TYR 21 2HE TYR 21 -7.077 4.366 3.808 150 HH TYR 21 HH TYR 21 -9.153 3.559 4.700 151 H ALA 22 H ALA 22 -2.582 1.674 -1.329 152 HA ALA 22 HA ALA 22 -2.892 -0.727 -2.869 153 1HB ALA 22 1HB ALA 22 -2.359 1.454 -3.854 154 2HB ALA 22 2HB ALA 22 -0.791 1.480 -3.009 155 3HB ALA 22 3HB ALA 22 -1.110 0.264 -4.268 156 H SER 23 H SER 23 -0.193 0.420 -0.709 157 HA SER 23 HA SER 23 1.422 -1.858 -1.155 158 1HB SER 23 1HB SER 23 2.037 0.347 0.124 159 2HB SER 23 2HB SER 23 1.424 -0.522 1.555 160 HG SER 23 HG SER 23 3.282 -1.646 -0.270 161 H LEU 24 H LEU 24 -1.152 -1.339 1.345 162 HA LEU 24 HA LEU 24 -0.829 -3.639 2.819 163 1HB LEU 24 1HB LEU 24 -2.773 -3.065 3.754 164 2HB LEU 24 2HB LEU 24 -2.677 -1.675 2.721 165 HG LEU 24 HG LEU 24 -4.125 -3.106 1.032 166 1HD1 LEU 24 1HD1 LEU 24 -4.115 -5.278 2.037 167 2HD1 LEU 24 2HD1 LEU 24 -4.558 -4.614 3.627 168 3HD1 LEU 24 3HD1 LEU 24 -5.720 -4.616 2.269 169 1HD2 LEU 24 1HD2 LEU 24 -6.134 -2.509 2.894 170 2HD2 LEU 24 2HD2 LEU 24 -4.842 -1.342 3.224 171 3HD2 LEU 24 3HD2 LEU 24 -5.499 -1.519 1.586 172 H ARG 25 H ARG 25 -2.434 -3.462 -0.328 173 HA ARG 25 HA ARG 25 -3.053 -6.311 -0.499 174 1HB ARG 25 1HB ARG 25 -3.158 -3.927 -2.375 175 2HB ARG 25 2HB ARG 25 -3.163 -5.545 -3.059 176 1HG ARG 25 1HG ARG 25 -5.097 -5.777 -1.055 177 2HG ARG 25 2HG ARG 25 -5.295 -4.108 -1.588 178 1HD ARG 25 1HD ARG 25 -6.714 -5.331 -3.045 179 2HD ARG 25 2HD ARG 25 -5.270 -5.068 -4.009 180 HE ARG 25 HE ARG 25 -4.758 -7.336 -3.917 181 1HH1 ARG 25 2HH2 ARG 25 -7.453 -6.734 -1.790 182 2HH1 ARG 25 1HH2 ARG 25 -7.845 -8.410 -1.560 183 1HH2 ARG 25 2HH1 ARG 25 -5.229 -9.529 -3.575 184 2HH2 ARG 25 1HH1 ARG 25 -6.584 -9.956 -2.573 185 H HIS 26 H HIS 26 -0.468 -4.252 -1.839 186 HA HIS 26 HA HIS 26 0.851 -6.405 -3.193 187 1HB HIS 26 1HB HIS 26 1.156 -3.704 -3.191 188 2HB HIS 26 2HB HIS 26 2.489 -4.128 -2.114 189 HD1 HIS 26 1HD HIS 26 4.550 -3.805 -3.786 190 HE1 HIS 26 1HE HIS 26 3.190 -6.227 -7.011 191 H TYR 27 H TYR 27 0.900 -5.372 0.142 192 HA TYR 27 HA TYR 27 3.030 -7.010 1.086 193 1HB TYR 27 1HB TYR 27 1.397 -5.011 2.156 194 2HB TYR 27 2HB TYR 27 0.847 -6.429 3.002 195 HD1 TYR 27 1HD TYR 27 3.921 -4.532 2.003 196 HD2 TYR 27 2HD TYR 27 2.114 -7.209 4.858 197 HE1 TYR 27 1HE TYR 27 5.960 -4.384 3.430 198 HE2 TYR 27 2HE TYR 27 4.100 -6.976 6.335 199 HH TYR 27 HH TYR 27 7.029 -5.941 5.325 200 H LEU 28 H LEU 28 -0.521 -7.507 0.958 201 HA LEU 28 HA LEU 28 -0.621 -10.088 2.135 202 1HB LEU 28 1HB LEU 28 -2.704 -9.168 1.875 203 2HB LEU 28 2HB LEU 28 -2.320 -8.436 0.334 204 HG LEU 28 HG LEU 28 -2.459 -10.733 -0.733 205 1HD1 LEU 28 1HD1 LEU 28 -4.242 -11.739 1.419 206 2HD1 LEU 28 2HD1 LEU 28 -3.063 -12.594 0.405 207 3HD1 LEU 28 3HD1 LEU 28 -2.525 -11.733 1.857 208 1HD2 LEU 28 1HD2 LEU 28 -4.819 -10.654 -0.955 209 2HD2 LEU 28 2HD2 LEU 28 -4.996 -9.678 0.529 210 3HD2 LEU 28 3HD2 LEU 28 -4.177 -8.995 -0.891 211 H ASN 29 H ASN 29 0.183 -9.177 -1.223 212 HA ASN 29 HA ASN 29 0.491 -11.963 -2.046 213 1HB ASN 29 1HB ASN 29 -0.102 -9.879 -3.500 214 2HB ASN 29 2HB ASN 29 1.639 -9.588 -3.529 215 1HD2 ASN 29 1HD2 ASN 29 -0.911 -12.001 -4.304 216 2HD2 ASN 29 2HD2 ASN 29 0.077 -12.755 -5.563 217 H LEU 30 H LEU 30 2.490 -9.862 -0.245 218 HA LEU 30 HA LEU 30 5.049 -11.142 -0.980 219 1HB LEU 30 1HB LEU 30 5.272 -8.880 -0.689 220 2HB LEU 30 2HB LEU 30 4.135 -8.764 0.589 221 HG LEU 30 HG LEU 30 6.477 -10.350 1.427 222 1HD1 LEU 30 1HD1 LEU 30 8.161 -8.783 1.346 223 2HD1 LEU 30 2HD1 LEU 30 7.463 -8.704 -0.273 224 3HD1 LEU 30 3HD1 LEU 30 7.070 -7.441 0.922 225 1HD2 LEU 30 1HD2 LEU 30 5.202 -9.614 3.219 226 2HD2 LEU 30 2HD2 LEU 30 6.441 -8.360 3.176 227 3HD2 LEU 30 3HD2 LEU 30 4.850 -8.030 2.505 228 H VAL 31 H VAL 31 2.693 -11.078 1.720 229 HA VAL 31 HA VAL 31 4.246 -12.916 3.321 230 HB VAL 31 HB VAL 31 1.271 -12.579 3.736 231 1HG1 VAL 31 1HG1 VAL 31 2.151 -14.027 5.343 232 2HG1 VAL 31 2HG1 VAL 31 3.703 -13.169 5.452 233 3HG1 VAL 31 3HG1 VAL 31 2.240 -12.494 6.194 234 1HG2 VAL 31 1HG2 VAL 31 3.263 -10.367 3.879 235 2HG2 VAL 31 2HG2 VAL 31 1.497 -10.349 3.740 236 3HG2 VAL 31 3HG2 VAL 31 2.255 -10.547 5.305 237 H THR 32 H THR 32 2.616 -13.506 0.519 238 HA THR 32 HA THR 32 2.061 -16.372 1.156 239 HB THR 32 HB THR 32 0.195 -14.771 0.500 240 HG1 THR 32 1HG THR 32 -0.752 -16.476 -0.732 241 1HG2 THR 32 1HG2 THR 32 1.545 -14.053 -1.678 242 2HG2 THR 32 2HG2 THR 32 0.747 -15.467 -2.368 243 3HG2 THR 32 3HG2 THR 32 -0.223 -14.153 -1.660 244 H ARG 33 H ARG 33 4.654 -15.098 0.385 245 HA ARG 33 HA ARG 33 5.479 -17.110 -1.593 246 1HB ARG 33 1HB ARG 33 4.590 -14.725 -2.640 247 2HB ARG 33 2HB ARG 33 6.269 -14.320 -2.373 248 1HG ARG 33 1HG ARG 33 6.343 -15.191 -4.519 249 2HG ARG 33 2HG ARG 33 6.749 -16.634 -3.598 250 1HD ARG 33 1HD ARG 33 3.882 -15.946 -4.399 251 2HD ARG 33 2HD ARG 33 4.952 -16.820 -5.487 252 HE ARG 33 HE ARG 33 3.635 -17.807 -3.074 253 1HH1 ARG 33 2HH2 ARG 33 6.426 -18.346 -5.120 254 2HH1 ARG 33 1HH2 ARG 33 6.557 -20.038 -4.762 255 1HH2 ARG 33 2HH1 ARG 33 3.755 -20.027 -2.681 256 2HH2 ARG 33 1HH1 ARG 33 5.017 -20.987 -3.397 257 H GLN 34 H GLN 34 6.195 -16.781 1.133 258 HA GLN 34 HA GLN 34 9.097 -16.213 0.852 259 1HB GLN 34 1HB GLN 34 7.390 -14.515 2.223 260 2HB GLN 34 2HB GLN 34 7.921 -15.610 3.511 261 1HG GLN 34 1HG GLN 34 10.321 -15.189 2.666 262 2HG GLN 34 2HG GLN 34 9.635 -13.913 1.647 263 1HE2 GLN 34 1HE2 GLN 34 11.642 -13.405 3.646 264 2HE2 GLN 34 2HE2 GLN 34 10.824 -12.457 4.888 265 H ARG 35 H ARG 35 10.472 -17.446 2.063 266 HA ARG 35 HA ARG 35 9.501 -19.523 3.863 267 1HB ARG 35 1HB ARG 35 10.094 -20.123 1.039 268 2HB ARG 35 2HB ARG 35 11.123 -21.058 2.113 269 1HG ARG 35 1HG ARG 35 8.099 -20.905 2.409 270 2HG ARG 35 2HG ARG 35 8.944 -22.172 1.523 271 1HD ARG 35 1HD ARG 35 9.661 -23.240 3.396 272 2HD ARG 35 2HD ARG 35 10.026 -21.735 4.243 273 HE ARG 35 HE ARG 35 7.164 -22.367 3.939 274 1HH1 ARG 35 2HH2 ARG 35 9.911 -22.605 6.091 275 2HH1 ARG 35 1HH2 ARG 35 8.930 -22.741 7.527 276 1HH2 ARG 35 2HH1 ARG 35 5.928 -22.426 5.811 277 2HH2 ARG 35 1HH1 ARG 35 6.693 -22.567 7.351 278 H TYR 36 H TYR 36 10.693 -18.562 5.415 279 HA TYR 36 HA TYR 36 13.368 -17.735 5.346 280 1HB TYR 36 1HB TYR 36 11.540 -17.432 7.140 281 2HB TYR 36 2HB TYR 36 11.966 -19.028 7.721 282 HD1 TYR 36 1HD TYR 36 13.791 -19.254 9.276 283 HD2 TYR 36 2HD TYR 36 13.339 -15.625 6.981 284 HE1 TYR 36 1HE TYR 36 15.551 -18.170 10.650 285 HE2 TYR 36 2HE TYR 36 15.119 -14.545 8.350 286 HH TYR 36 HH TYR 36 16.800 -16.278 10.981 287 1HN NH2 37 NH1 NHE 37 12.169 -20.984 6.474 288 2HN NH2 37 NH2 NHE 37 13.720 -21.762 6.140 Start of MODEL 11 1 1H TYR 1 1H TYR 1 11.998 3.994 11.012 2 2H TYR 1 2H TYR 1 12.039 4.318 12.620 3 3H TYR 1 3H TYR 1 13.333 3.591 11.888 4 HA TYR 1 HA TYR 1 12.074 1.625 11.434 5 1HB TYR 1 1HB TYR 1 12.001 2.603 14.302 6 2HB TYR 1 2HB TYR 1 11.539 0.971 13.833 7 HD1 TYR 1 1HD TYR 1 14.225 2.825 15.106 8 HD2 TYR 1 2HD TYR 1 13.330 -0.251 12.196 9 HE1 TYR 1 1HE TYR 1 16.592 2.055 15.165 10 HE2 TYR 1 2HE TYR 1 15.698 -0.979 12.245 11 HH TYR 1 HH TYR 1 17.814 -0.565 13.078 12 HA PRO 2 HA PRO 2 7.739 3.068 11.187 13 1HB PRO 2 1HB PRO 2 7.222 1.914 8.702 14 2HB PRO 2 2HB PRO 2 7.750 3.592 8.976 15 1HG PRO 2 1HG PRO 2 9.318 1.316 7.906 16 2HG PRO 2 2HG PRO 2 9.586 3.061 7.732 17 1HD PRO 2 1HD PRO 2 10.905 1.259 9.522 18 2HD PRO 2 2HD PRO 2 11.112 3.020 9.420 19 H ALA 3 H ALA 3 5.806 1.579 10.897 20 HA ALA 3 HA ALA 3 6.080 -0.886 12.350 21 1HB ALA 3 1HB ALA 3 3.840 0.234 10.601 22 2HB ALA 3 2HB ALA 3 3.674 -1.132 11.716 23 3HB ALA 3 3HB ALA 3 4.023 0.482 12.348 24 H LYS 4 H LYS 4 5.247 -2.983 11.372 25 HA LYS 4 HA LYS 4 6.775 -4.180 9.417 26 1HB LYS 4 1HB LYS 4 4.010 -4.651 10.491 27 2HB LYS 4 2HB LYS 4 4.423 -5.507 9.021 28 1HG LYS 4 1HG LYS 4 5.835 -6.940 10.050 29 2HG LYS 4 2HG LYS 4 6.583 -5.677 11.006 30 1HD LYS 4 1HD LYS 4 5.692 -6.775 12.716 31 2HD LYS 4 2HD LYS 4 4.278 -5.795 12.398 32 1HE LYS 4 1HE LYS 4 4.499 -8.402 10.902 33 2HE LYS 4 2HE LYS 4 4.355 -8.539 12.652 34 1HZ LYS 4 1HZ LYS 4 2.191 -8.582 11.563 35 2HZ LYS 4 2HZ LYS 4 2.300 -7.344 12.595 36 3HZ LYS 4 3HZ LYS 4 2.415 -7.056 10.973 37 HA PRO 5 HA PRO 5 4.199 -2.813 5.685 38 1HB PRO 5 1HB PRO 5 2.163 -1.013 5.932 39 2HB PRO 5 2HB PRO 5 1.943 -2.776 6.047 40 1HG PRO 5 1HG PRO 5 2.094 -0.756 8.277 41 2HG PRO 5 2HG PRO 5 1.075 -2.227 8.151 42 1HD PRO 5 1HD PRO 5 3.461 -1.946 9.547 43 2HD PRO 5 2HD PRO 5 2.750 -3.512 9.064 44 H GLU 6 H GLU 6 6.014 -1.813 5.069 45 HA GLU 6 HA GLU 6 7.108 0.560 6.064 46 1HB GLU 6 1HB GLU 6 7.945 -1.266 4.247 47 2HB GLU 6 2HB GLU 6 7.357 -0.039 3.130 48 1HG GLU 6 1HG GLU 6 8.786 1.600 4.685 49 2HG GLU 6 2HG GLU 6 9.593 0.107 5.167 50 H ALA 7 H ALA 7 7.145 2.732 5.240 51 HA ALA 7 HA ALA 7 5.280 3.576 3.227 52 1HB ALA 7 1HB ALA 7 3.671 3.387 5.000 53 2HB ALA 7 2HB ALA 7 4.743 4.202 6.160 54 3HB ALA 7 3HB ALA 7 4.027 5.117 4.805 55 HA PRO 8 HA PRO 8 8.617 6.612 3.307 56 1HB PRO 8 1HB PRO 8 7.667 8.345 1.358 57 2HB PRO 8 2HB PRO 8 8.507 6.803 1.040 58 1HG PRO 8 1HG PRO 8 5.593 7.426 0.798 59 2HG PRO 8 2HG PRO 8 6.585 6.212 -0.059 60 1HD PRO 8 1HD PRO 8 4.851 5.761 2.154 61 2HD PRO 8 2HD PRO 8 6.040 4.608 1.474 62 H GLY 9 H GLY 9 8.755 7.947 5.034 63 1HA GLY 9 1HA GLY 9 8.333 9.692 6.499 64 2HA GLY 9 2HA GLY 9 7.347 10.437 5.230 65 H GLU 10 H GLU 10 6.179 11.116 7.287 66 HA GLU 10 HA GLU 10 4.168 9.140 8.197 67 1HB GLU 10 1HB GLU 10 3.364 10.971 9.606 68 2HB GLU 10 2HB GLU 10 5.046 10.589 9.909 69 1HG GLU 10 1HG GLU 10 5.816 12.609 9.265 70 2HG GLU 10 2HG GLU 10 4.771 12.724 7.881 71 H ASP 11 H ASP 11 4.481 11.775 5.901 72 HA ASP 11 HA ASP 11 1.917 11.104 4.676 73 1HB ASP 11 1HB ASP 11 1.033 13.327 4.762 74 2HB ASP 11 2HB ASP 11 1.282 12.720 6.389 75 H ALA 12 H ALA 12 3.692 10.337 3.096 76 HA ALA 12 HA ALA 12 5.130 12.378 1.624 77 1HB ALA 12 1HB ALA 12 5.704 9.873 1.809 78 2HB ALA 12 2HB ALA 12 4.606 9.648 0.446 79 3HB ALA 12 3HB ALA 12 6.020 10.707 0.307 80 H SER 13 H SER 13 2.959 13.580 1.575 81 HA SER 13 HA SER 13 1.654 14.867 0.184 82 1HB SER 13 1HB SER 13 1.801 14.735 -2.140 83 2HB SER 13 2HB SER 13 3.274 13.913 -1.666 84 HG SER 13 HG SER 13 2.246 11.966 -1.775 85 HA PRO 14 HA PRO 14 -2.348 12.922 0.548 86 1HB PRO 14 1HB PRO 14 -3.841 13.612 -1.678 87 2HB PRO 14 2HB PRO 14 -3.487 14.705 -0.309 88 1HG PRO 14 1HG PRO 14 -2.279 14.662 -3.044 89 2HG PRO 14 2HG PRO 14 -2.496 16.039 -1.924 90 1HD PRO 14 1HD PRO 14 -0.178 14.532 -2.410 91 2HD PRO 14 2HD PRO 14 -0.375 15.716 -1.077 92 H GLU 15 H GLU 15 -0.486 12.177 -2.339 93 HA GLU 15 HA GLU 15 -2.075 9.863 -3.101 94 1HB GLU 15 1HB GLU 15 0.131 11.343 -4.209 95 2HB GLU 15 2HB GLU 15 0.696 9.712 -3.945 96 1HG GLU 15 1HG GLU 15 -0.184 9.252 -5.953 97 2HG GLU 15 2HG GLU 15 -1.705 9.135 -5.103 98 H GLU 16 H GLU 16 0.189 10.473 -0.492 99 HA GLU 16 HA GLU 16 1.452 7.947 -0.323 100 1HB GLU 16 1HB GLU 16 1.933 10.062 1.023 101 2HB GLU 16 2HB GLU 16 0.587 9.630 2.038 102 1HG GLU 16 1HG GLU 16 2.236 7.258 1.717 103 2HG GLU 16 2HG GLU 16 3.347 8.579 1.929 104 H LEU 17 H LEU 17 -1.604 9.061 1.225 105 HA LEU 17 HA LEU 17 -2.141 6.593 2.539 106 1HB LEU 17 1HB LEU 17 -4.239 8.521 1.455 107 2HB LEU 17 2HB LEU 17 -4.404 7.368 2.768 108 HG LEU 17 HG LEU 17 -4.234 9.349 3.884 109 1HD1 LEU 17 1HD1 LEU 17 -1.280 8.630 3.833 110 2HD1 LEU 17 2HD1 LEU 17 -2.175 9.408 5.132 111 3HD1 LEU 17 3HD1 LEU 17 -2.501 7.706 4.724 112 1HD2 LEU 17 1HD2 LEU 17 -3.456 10.652 1.751 113 2HD2 LEU 17 2HD2 LEU 17 -3.111 11.282 3.366 114 3HD2 LEU 17 3HD2 LEU 17 -1.830 10.482 2.459 115 H SER 18 H SER 18 -2.771 7.634 -0.737 116 HA SER 18 HA SER 18 -4.324 5.303 -1.592 117 1HB SER 18 1HB SER 18 -2.819 7.314 -3.296 118 2HB SER 18 2HB SER 18 -4.060 6.170 -3.831 119 HG SER 18 HG SER 18 -4.482 8.180 -1.867 120 H ARG 19 H ARG 19 -0.895 6.148 -1.478 121 HA ARG 19 HA ARG 19 0.134 3.851 -2.867 122 1HB ARG 19 1HB ARG 19 2.086 4.899 -2.525 123 2HB ARG 19 2HB ARG 19 1.192 6.184 -1.809 124 1HG ARG 19 1HG ARG 19 2.752 5.928 -0.182 125 2HG ARG 19 2HG ARG 19 1.601 4.818 0.480 126 1HD ARG 19 1HD ARG 19 3.469 3.588 0.675 127 2HD ARG 19 2HD ARG 19 2.891 2.981 -0.875 128 HE ARG 19 HE ARG 19 5.146 4.849 -0.337 129 1HH1 ARG 19 2HH2 ARG 19 3.409 3.157 -2.824 130 2HH1 ARG 19 1HH2 ARG 19 4.578 3.547 -4.073 131 1HH2 ARG 19 2HH1 ARG 19 6.638 5.315 -1.925 132 2HH2 ARG 19 1HH1 ARG 19 6.365 4.751 -3.548 133 H TYR 20 H TYR 20 -0.681 4.469 0.501 134 HA TYR 20 HA TYR 20 0.279 1.952 1.494 135 1HB TYR 20 1HB TYR 20 -0.036 4.149 2.751 136 2HB TYR 20 2HB TYR 20 -1.759 3.799 2.781 137 HD1 TYR 20 1HD TYR 20 1.605 2.517 3.814 138 HD2 TYR 20 2HD TYR 20 -2.666 2.274 4.403 139 HE1 TYR 20 1HE TYR 20 1.978 1.305 5.939 140 HE2 TYR 20 2HE TYR 20 -2.282 1.032 6.538 141 HH TYR 20 HH TYR 20 0.923 0.654 7.898 142 H TYR 21 H TYR 21 -3.036 3.120 0.663 143 HA TYR 21 HA TYR 21 -4.435 0.738 1.285 144 1HB TYR 21 1HB TYR 21 -4.865 2.824 -0.867 145 2HB TYR 21 2HB TYR 21 -6.012 1.525 -0.578 146 HD1 TYR 21 1HD TYR 21 -6.267 1.316 2.337 147 HD2 TYR 21 2HD TYR 21 -5.870 4.808 -0.166 148 HE1 TYR 21 1HE TYR 21 -7.353 2.692 4.083 149 HE2 TYR 21 2HE TYR 21 -6.955 6.189 1.587 150 HH TYR 21 HH TYR 21 -7.792 4.882 4.773 151 H ALA 22 H ALA 22 -2.840 1.573 -1.827 152 HA ALA 22 HA ALA 22 -3.469 -0.940 -3.082 153 1HB ALA 22 1HB ALA 22 -2.820 0.987 -4.400 154 2HB ALA 22 2HB ALA 22 -1.254 1.101 -3.567 155 3HB ALA 22 3HB ALA 22 -1.603 -0.281 -4.633 156 H SER 23 H SER 23 -0.533 0.183 -1.279 157 HA SER 23 HA SER 23 0.814 -2.309 -1.478 158 1HB SER 23 1HB SER 23 1.588 0.127 -0.591 159 2HB SER 23 2HB SER 23 1.339 -0.681 0.966 160 HG SER 23 HG SER 23 2.885 -1.652 -1.222 161 H LEU 24 H LEU 24 -1.603 -1.245 0.915 162 HA LEU 24 HA LEU 24 -1.343 -3.217 2.843 163 1HB LEU 24 1HB LEU 24 -3.457 -1.404 1.872 164 2HB LEU 24 2HB LEU 24 -4.135 -2.854 2.546 165 HG LEU 24 HG LEU 24 -2.067 -1.190 4.026 166 1HD1 LEU 24 1HD1 LEU 24 -3.792 -0.004 5.125 167 2HD1 LEU 24 2HD1 LEU 24 -4.232 0.075 3.423 168 3HD1 LEU 24 3HD1 LEU 24 -5.073 -1.051 4.501 169 1HD2 LEU 24 1HD2 LEU 24 -2.980 -2.358 6.000 170 2HD2 LEU 24 2HD2 LEU 24 -4.177 -3.193 4.984 171 3HD2 LEU 24 3HD2 LEU 24 -2.450 -3.550 4.802 172 H ARG 25 H ARG 25 -3.279 -3.427 -0.149 173 HA ARG 25 HA ARG 25 -3.820 -6.265 0.293 174 1HB ARG 25 1HB ARG 25 -5.288 -4.577 -1.000 175 2HB ARG 25 2HB ARG 25 -4.178 -4.806 -2.350 176 1HG ARG 25 1HG ARG 25 -4.995 -6.912 -2.821 177 2HG ARG 25 2HG ARG 25 -5.048 -7.367 -1.122 178 1HD ARG 25 1HD ARG 25 -7.274 -7.422 -1.637 179 2HD ARG 25 2HD ARG 25 -7.110 -5.819 -0.921 180 HE ARG 25 HE ARG 25 -6.830 -5.991 -3.855 181 1HH1 ARG 25 2HH2 ARG 25 -9.112 -5.380 -1.269 182 2HH1 ARG 25 1HH2 ARG 25 -10.286 -4.642 -2.310 183 1HH2 ARG 25 2HH1 ARG 25 -8.409 -5.166 -5.195 184 2HH2 ARG 25 1HH1 ARG 25 -9.880 -4.536 -4.516 185 H HIS 26 H HIS 26 -1.350 -4.425 -1.431 186 HA HIS 26 HA HIS 26 -0.267 -6.732 -2.796 187 1HB HIS 26 1HB HIS 26 0.091 -4.053 -3.066 188 2HB HIS 26 2HB HIS 26 1.549 -4.453 -2.167 189 HD1 HIS 26 1HD HIS 26 3.437 -4.585 -4.009 190 HE1 HIS 26 1HE HIS 26 1.334 -6.665 -7.071 191 H TYR 27 H TYR 27 0.130 -5.476 0.438 192 HA TYR 27 HA TYR 27 2.447 -6.646 1.319 193 1HB TYR 27 1HB TYR 27 0.622 -5.071 2.448 194 2HB TYR 27 2HB TYR 27 0.012 -6.573 3.102 195 HD1 TYR 27 1HD TYR 27 1.017 -7.421 5.076 196 HD2 TYR 27 2HD TYR 27 3.121 -4.524 2.678 197 HE1 TYR 27 1HE TYR 27 2.841 -7.355 6.766 198 HE2 TYR 27 2HE TYR 27 4.980 -4.487 4.344 199 HH TYR 27 HH TYR 27 4.984 -6.664 7.176 200 H LEU 28 H LEU 28 -0.749 -8.099 1.109 201 HA LEU 28 HA LEU 28 -0.245 -10.710 2.134 202 1HB LEU 28 1HB LEU 28 -2.483 -10.180 1.859 203 2HB LEU 28 2HB LEU 28 -2.229 -9.372 0.335 204 HG LEU 28 HG LEU 28 -1.911 -11.588 -0.794 205 1HD1 LEU 28 1HD1 LEU 28 -3.108 -13.487 0.657 206 2HD1 LEU 28 2HD1 LEU 28 -1.360 -13.221 0.736 207 3HD1 LEU 28 3HD1 LEU 28 -2.415 -12.568 2.010 208 1HD2 LEU 28 1HD2 LEU 28 -4.040 -10.290 -0.759 209 2HD2 LEU 28 2HD2 LEU 28 -4.219 -12.038 -0.986 210 3HD2 LEU 28 3HD2 LEU 28 -4.582 -11.308 0.601 211 H ASN 29 H ASN 29 0.174 -9.365 -1.178 212 HA ASN 29 HA ASN 29 1.234 -11.870 -2.218 213 1HB ASN 29 1HB ASN 29 0.894 -9.079 -3.332 214 2HB ASN 29 2HB ASN 29 1.962 -10.231 -4.135 215 1HD2 ASN 29 1HD2 ASN 29 -1.017 -9.084 -4.606 216 2HD2 ASN 29 2HD2 ASN 29 -1.734 -10.612 -5.139 217 H LEU 30 H LEU 30 2.595 -9.470 -0.242 218 HA LEU 30 HA LEU 30 5.337 -9.749 -1.235 219 1HB LEU 30 1HB LEU 30 3.850 -7.833 0.246 220 2HB LEU 30 2HB LEU 30 4.988 -8.466 1.400 221 HG LEU 30 HG LEU 30 6.466 -7.968 -1.030 222 1HD1 LEU 30 1HD1 LEU 30 4.482 -6.590 -1.696 223 2HD1 LEU 30 2HD1 LEU 30 4.745 -5.581 -0.256 224 3HD1 LEU 30 3HD1 LEU 30 5.984 -5.662 -1.532 225 1HD2 LEU 30 1HD2 LEU 30 7.548 -7.730 1.047 226 2HD2 LEU 30 2HD2 LEU 30 7.433 -6.080 0.418 227 3HD2 LEU 30 3HD2 LEU 30 6.316 -6.620 1.683 228 H VAL 31 H VAL 31 3.685 -10.410 1.881 229 HA VAL 31 HA VAL 31 5.764 -12.106 2.947 230 HB VAL 31 HB VAL 31 2.834 -11.707 3.603 231 1HG1 VAL 31 1HG1 VAL 31 4.736 -13.641 4.989 232 2HG1 VAL 31 2HG1 VAL 31 3.236 -13.025 5.716 233 3HG1 VAL 31 3HG1 VAL 31 3.160 -14.016 4.255 234 1HG2 VAL 31 1HG2 VAL 31 5.373 -11.179 5.214 235 2HG2 VAL 31 2HG2 VAL 31 4.580 -9.966 4.197 236 3HG2 VAL 31 3HG2 VAL 31 3.725 -10.637 5.592 237 H THR 32 H THR 32 3.263 -12.759 0.603 238 HA THR 32 HA THR 32 3.744 -15.666 0.755 239 HB THR 32 HB THR 32 1.509 -14.311 0.278 240 HG1 THR 32 1HG THR 32 1.935 -16.533 0.604 241 1HG2 THR 32 1HG2 THR 32 2.484 -13.562 -2.047 242 2HG2 THR 32 2HG2 THR 32 2.069 -15.213 -2.541 243 3HG2 THR 32 3HG2 THR 32 0.803 -14.136 -1.918 244 H ARG 33 H ARG 33 5.621 -13.296 -0.468 245 HA ARG 33 HA ARG 33 6.908 -15.140 -2.372 246 1HB ARG 33 1HB ARG 33 5.181 -13.831 -3.652 247 2HB ARG 33 2HB ARG 33 6.034 -12.351 -3.219 248 1HG ARG 33 1HG ARG 33 7.911 -14.293 -4.349 249 2HG ARG 33 2HG ARG 33 6.523 -14.140 -5.424 250 1HD ARG 33 1HD ARG 33 6.886 -11.839 -5.797 251 2HD ARG 33 2HD ARG 33 7.856 -11.653 -4.334 252 HE ARG 33 HE ARG 33 9.073 -13.448 -6.274 253 1HH1 ARG 33 2HH2 ARG 33 8.808 -10.111 -5.375 254 2HH1 ARG 33 1HH2 ARG 33 10.419 -9.690 -5.914 255 1HH2 ARG 33 2HH1 ARG 33 11.038 -12.857 -7.225 256 2HH2 ARG 33 1HH1 ARG 33 11.576 -11.212 -7.084 257 H GLN 34 H GLN 34 7.789 -14.441 0.150 258 HA GLN 34 HA GLN 34 10.017 -12.511 -0.336 259 1HB GLN 34 1HB GLN 34 8.601 -11.971 1.572 260 2HB GLN 34 2HB GLN 34 8.880 -13.564 2.266 261 1HG GLN 34 1HG GLN 34 10.740 -12.812 3.281 262 2HG GLN 34 2HG GLN 34 11.480 -12.481 1.730 263 1HE2 GLN 34 1HE2 GLN 34 11.889 -10.971 4.233 264 2HE2 GLN 34 2HE2 GLN 34 11.407 -9.336 3.733 265 H ARG 35 H ARG 35 11.967 -13.251 -0.643 266 HA ARG 35 HA ARG 35 12.685 -16.080 -0.219 267 1HB ARG 35 1HB ARG 35 13.628 -13.842 -1.871 268 2HB ARG 35 2HB ARG 35 14.970 -14.505 -0.983 269 1HG ARG 35 1HG ARG 35 13.233 -16.587 -2.251 270 2HG ARG 35 2HG ARG 35 13.950 -15.446 -3.380 271 1HD ARG 35 1HD ARG 35 16.202 -15.889 -2.286 272 2HD ARG 35 2HD ARG 35 15.422 -17.216 -1.404 273 HE ARG 35 HE ARG 35 14.871 -17.467 -4.188 274 1HH1 ARG 35 2HH2 ARG 35 17.654 -17.792 -2.080 275 2HH1 ARG 35 1HH2 ARG 35 18.448 -18.930 -3.129 276 1HH2 ARG 35 2HH1 ARG 35 15.995 -18.834 -5.572 277 2HH2 ARG 35 1HH1 ARG 35 17.549 -19.445 -5.110 278 H TYR 36 H TYR 36 14.839 -16.481 0.743 279 HA TYR 36 HA TYR 36 14.937 -16.235 3.423 280 1HB TYR 36 1HB TYR 36 16.471 -17.410 1.501 281 2HB TYR 36 2HB TYR 36 17.609 -16.217 2.087 282 HD1 TYR 36 1HD TYR 36 17.197 -16.150 5.009 283 HD2 TYR 36 2HD TYR 36 17.054 -19.496 2.282 284 HE1 TYR 36 1HE TYR 36 17.781 -17.711 6.867 285 HE2 TYR 36 2HE TYR 36 17.654 -21.029 4.129 286 HH TYR 36 HH TYR 36 18.213 -21.210 6.333 287 1HN NH2 37 NH1 NHE 37 14.932 -14.461 4.780 288 2HN NH2 37 NH2 NHE 37 15.894 -13.023 4.443 Start of MODEL 12 1 1H TYR 1 1H TYR 1 15.018 -7.136 11.009 2 2H TYR 1 2H TYR 1 15.424 -7.971 12.366 3 3H TYR 1 3H TYR 1 15.895 -8.524 10.886 4 HA TYR 1 HA TYR 1 13.886 -9.372 10.338 5 1HB TYR 1 1HB TYR 1 14.327 -9.501 13.313 6 2HB TYR 1 2HB TYR 1 12.802 -10.077 12.681 7 HD1 TYR 1 1HD TYR 1 12.585 -12.315 12.345 8 HD2 TYR 1 2HD TYR 1 16.500 -10.535 11.826 9 HE1 TYR 1 1HE TYR 1 13.562 -14.549 11.867 10 HE2 TYR 1 2HE TYR 1 17.434 -12.761 11.309 11 HH TYR 1 HH TYR 1 16.984 -15.018 11.017 12 HA PRO 2 HA PRO 2 11.070 -5.784 10.961 13 1HB PRO 2 1HB PRO 2 10.735 -5.053 8.333 14 2HB PRO 2 2HB PRO 2 12.043 -4.438 9.380 15 1HG PRO 2 1HG PRO 2 12.200 -6.480 7.194 16 2HG PRO 2 2HG PRO 2 13.434 -5.323 7.764 17 1HD PRO 2 1HD PRO 2 13.218 -8.084 8.446 18 2HD PRO 2 2HD PRO 2 14.294 -6.862 9.195 19 H ALA 3 H ALA 3 8.828 -5.757 10.519 20 HA ALA 3 HA ALA 3 7.522 -7.634 8.753 21 1HB ALA 3 1HB ALA 3 8.322 -8.745 11.208 22 2HB ALA 3 2HB ALA 3 6.625 -8.364 11.473 23 3HB ALA 3 3HB ALA 3 7.100 -9.370 10.102 24 H LYS 4 H LYS 4 7.039 -5.246 8.279 25 HA LYS 4 HA LYS 4 4.434 -4.596 9.312 26 1HB LYS 4 1HB LYS 4 5.085 -2.255 10.079 27 2HB LYS 4 2HB LYS 4 5.553 -3.593 11.113 28 1HG LYS 4 1HG LYS 4 7.409 -2.230 11.180 29 2HG LYS 4 2HG LYS 4 7.890 -3.459 10.050 30 1HD LYS 4 1HD LYS 4 8.522 -1.815 8.690 31 2HD LYS 4 2HD LYS 4 6.824 -1.478 8.358 32 1HE LYS 4 1HE LYS 4 6.665 0.261 9.871 33 2HE LYS 4 2HE LYS 4 8.090 -0.256 10.789 34 1HZ LYS 4 1HZ LYS 4 8.257 0.712 8.003 35 2HZ LYS 4 2HZ LYS 4 8.459 1.698 9.305 36 3HZ LYS 4 3HZ LYS 4 9.493 0.437 9.042 37 HA PRO 5 HA PRO 5 4.238 -2.934 5.212 38 1HB PRO 5 1HB PRO 5 2.029 -1.299 5.376 39 2HB PRO 5 2HB PRO 5 1.965 -3.084 5.321 40 1HG PRO 5 1HG PRO 5 1.678 -1.280 7.707 41 2HG PRO 5 2HG PRO 5 0.840 -2.818 7.349 42 1HD PRO 5 1HD PRO 5 3.028 -2.473 9.047 43 2HD PRO 5 2HD PRO 5 2.543 -4.035 8.318 44 H GLU 6 H GLU 6 6.025 -1.718 4.817 45 HA GLU 6 HA GLU 6 6.725 0.665 6.190 46 1HB GLU 6 1HB GLU 6 8.183 -0.892 4.637 47 2HB GLU 6 2HB GLU 6 7.616 0.167 3.336 48 1HG GLU 6 1HG GLU 6 8.541 2.132 4.544 49 2HG GLU 6 2HG GLU 6 8.996 1.107 5.897 50 H ALA 7 H ALA 7 6.633 2.900 5.549 51 HA ALA 7 HA ALA 7 5.018 3.647 3.283 52 1HB ALA 7 1HB ALA 7 3.129 4.419 4.338 53 2HB ALA 7 2HB ALA 7 3.523 3.158 5.509 54 3HB ALA 7 3HB ALA 7 3.983 4.833 5.838 55 HA PRO 8 HA PRO 8 7.898 7.064 3.995 56 1HB PRO 8 1HB PRO 8 7.084 8.832 2.075 57 2HB PRO 8 2HB PRO 8 7.968 7.329 1.723 58 1HG PRO 8 1HG PRO 8 5.047 7.889 1.373 59 2HG PRO 8 2HG PRO 8 6.124 6.859 0.402 60 1HD PRO 8 1HD PRO 8 4.333 6.013 2.443 61 2HD PRO 8 2HD PRO 8 5.642 5.029 1.716 62 H GLY 9 H GLY 9 6.729 7.099 6.085 63 1HA GLY 9 1HA GLY 9 4.646 8.763 6.899 64 2HA GLY 9 2HA GLY 9 6.108 8.464 7.861 65 H GLU 10 H GLU 10 4.603 10.838 7.846 66 HA GLU 10 HA GLU 10 5.133 13.121 8.114 67 1HB GLU 10 1HB GLU 10 7.548 12.619 7.293 68 2HB GLU 10 2HB GLU 10 6.935 13.107 5.702 69 1HG GLU 10 1HG GLU 10 6.438 15.364 6.772 70 2HG GLU 10 2HG GLU 10 7.154 14.753 8.258 71 H ASP 11 H ASP 11 3.557 11.252 5.953 72 HA ASP 11 HA ASP 11 1.871 11.468 4.526 73 1HB ASP 11 1HB ASP 11 1.582 14.169 5.787 74 2HB ASP 11 2HB ASP 11 0.593 13.639 4.432 75 H ALA 12 H ALA 12 3.473 10.975 2.979 76 HA ALA 12 HA ALA 12 4.784 13.037 1.437 77 1HB ALA 12 1HB ALA 12 4.514 10.209 0.417 78 2HB ALA 12 2HB ALA 12 5.860 11.341 0.284 79 3HB ALA 12 3HB ALA 12 5.509 10.573 1.844 80 H SER 13 H SER 13 2.326 13.843 1.321 81 HA SER 13 HA SER 13 1.016 15.020 -0.155 82 1HB SER 13 1HB SER 13 1.225 14.963 -2.395 83 2HB SER 13 2HB SER 13 2.661 14.031 -2.057 84 HG SER 13 HG SER 13 1.716 12.587 -3.253 85 HA PRO 14 HA PRO 14 -2.769 12.731 0.353 86 1HB PRO 14 1HB PRO 14 -4.406 13.295 -1.797 87 2HB PRO 14 2HB PRO 14 -4.088 14.416 -0.442 88 1HG PRO 14 1HG PRO 14 -2.949 14.447 -3.214 89 2HG PRO 14 2HG PRO 14 -3.320 15.821 -2.130 90 1HD PRO 14 1HD PRO 14 -0.829 14.678 -2.602 91 2HD PRO 14 2HD PRO 14 -1.200 15.734 -1.215 92 H GLU 15 H GLU 15 -0.828 12.115 -2.473 93 HA GLU 15 HA GLU 15 -2.211 9.632 -3.166 94 1HB GLU 15 1HB GLU 15 -0.477 11.322 -4.522 95 2HB GLU 15 2HB GLU 15 0.579 9.997 -4.140 96 1HG GLU 15 1HG GLU 15 -2.146 9.329 -5.300 97 2HG GLU 15 2HG GLU 15 -1.058 10.214 -6.331 98 H GLU 16 H GLU 16 -0.042 10.579 -0.619 99 HA GLU 16 HA GLU 16 1.455 8.163 -0.415 100 1HB GLU 16 1HB GLU 16 1.804 10.354 0.843 101 2HB GLU 16 2HB GLU 16 0.544 9.835 1.955 102 1HG GLU 16 1HG GLU 16 2.425 7.634 1.559 103 2HG GLU 16 2HG GLU 16 3.326 9.105 1.851 104 H LEU 17 H LEU 17 -1.686 9.097 1.065 105 HA LEU 17 HA LEU 17 -1.973 6.644 2.498 106 1HB LEU 17 1HB LEU 17 -4.286 8.345 1.510 107 2HB LEU 17 2HB LEU 17 -4.234 7.260 2.887 108 HG LEU 17 HG LEU 17 -4.172 9.319 3.874 109 1HD1 LEU 17 1HD1 LEU 17 -2.229 7.910 4.673 110 2HD1 LEU 17 2HD1 LEU 17 -1.167 8.887 3.652 111 3HD1 LEU 17 3HD1 LEU 17 -2.061 9.658 4.961 112 1HD2 LEU 17 1HD2 LEU 17 -3.676 10.535 1.610 113 2HD2 LEU 17 2HD2 LEU 17 -3.298 11.304 3.156 114 3HD2 LEU 17 3HD2 LEU 17 -2.000 10.580 2.210 115 H SER 18 H SER 18 -2.980 7.529 -0.834 116 HA SER 18 HA SER 18 -4.235 4.970 -1.364 117 1HB SER 18 1HB SER 18 -4.110 5.659 -3.745 118 2HB SER 18 2HB SER 18 -4.929 6.825 -2.687 119 HG SER 18 HG SER 18 -3.155 7.514 -4.292 120 H ARG 19 H ARG 19 -0.875 6.169 -1.576 121 HA ARG 19 HA ARG 19 0.233 3.862 -2.835 122 1HB ARG 19 1HB ARG 19 2.169 4.931 -2.554 123 2HB ARG 19 2HB ARG 19 1.256 6.232 -1.892 124 1HG ARG 19 1HG ARG 19 2.780 6.108 -0.235 125 2HG ARG 19 2HG ARG 19 1.716 4.924 0.447 126 1HD ARG 19 1HD ARG 19 3.628 3.786 0.630 127 2HD ARG 19 2HD ARG 19 3.139 3.191 -0.952 128 HE ARG 19 HE ARG 19 5.233 5.206 -0.293 129 1HH1 ARG 19 2HH2 ARG 19 3.755 3.368 -2.850 130 2HH1 ARG 19 1HH2 ARG 19 5.046 3.694 -3.984 131 1HH2 ARG 19 2HH1 ARG 19 6.796 5.736 -1.783 132 2HH2 ARG 19 1HH1 ARG 19 6.744 5.095 -3.389 133 H TYR 20 H TYR 20 -0.606 4.484 0.523 134 HA TYR 20 HA TYR 20 0.575 2.079 1.576 135 1HB TYR 20 1HB TYR 20 0.140 4.194 2.851 136 2HB TYR 20 2HB TYR 20 -1.579 3.856 2.787 137 HD1 TYR 20 1HD TYR 20 -2.540 2.786 4.628 138 HD2 TYR 20 2HD TYR 20 1.658 2.177 3.811 139 HE1 TYR 20 1HE TYR 20 -2.299 1.551 6.769 140 HE2 TYR 20 2HE TYR 20 1.894 0.957 5.963 141 HH TYR 20 HH TYR 20 -0.773 0.750 8.287 142 H TYR 21 H TYR 21 -2.892 2.962 1.065 143 HA TYR 21 HA TYR 21 -3.997 0.437 1.654 144 1HB TYR 21 1HB TYR 21 -4.873 2.543 -0.345 145 2HB TYR 21 2HB TYR 21 -5.865 1.169 0.133 146 HD1 TYR 21 1HD TYR 21 -5.698 0.888 2.979 147 HD2 TYR 21 2HD TYR 21 -5.709 4.514 0.624 148 HE1 TYR 21 1HE TYR 21 -6.608 2.157 4.910 149 HE2 TYR 21 2HE TYR 21 -6.669 5.750 2.545 150 HH TYR 21 HH TYR 21 -7.890 5.365 4.624 151 H ALA 22 H ALA 22 -2.591 1.489 -1.451 152 HA ALA 22 HA ALA 22 -3.238 -0.944 -2.854 153 1HB ALA 22 1HB ALA 22 -0.916 0.937 -3.429 154 2HB ALA 22 2HB ALA 22 -1.841 -0.068 -4.569 155 3HB ALA 22 3HB ALA 22 -2.596 1.351 -3.821 156 H SER 23 H SER 23 -0.262 0.179 -1.130 157 HA SER 23 HA SER 23 1.264 -2.174 -1.543 158 1HB SER 23 1HB SER 23 1.794 0.239 -0.338 159 2HB SER 23 2HB SER 23 1.686 -0.823 1.069 160 HG SER 23 HG SER 23 3.494 -0.801 -1.045 161 H LEU 24 H LEU 24 -1.006 -1.363 1.109 162 HA LEU 24 HA LEU 24 -0.704 -3.646 2.728 163 1HB LEU 24 1HB LEU 24 -3.143 -1.966 2.088 164 2HB LEU 24 2HB LEU 24 -3.138 -3.202 3.341 165 HG LEU 24 HG LEU 24 -1.134 -0.930 3.426 166 1HD1 LEU 24 1HD1 LEU 24 -2.962 0.418 3.553 167 2HD1 LEU 24 2HD1 LEU 24 -4.083 -0.899 3.942 168 3HD1 LEU 24 3HD1 LEU 24 -3.081 -0.180 5.201 169 1HD2 LEU 24 1HD2 LEU 24 -0.842 -1.462 5.660 170 2HD2 LEU 24 2HD2 LEU 24 -2.361 -2.389 5.768 171 3HD2 LEU 24 3HD2 LEU 24 -0.961 -3.058 4.907 172 H ARG 25 H ARG 25 -2.909 -3.222 -0.100 173 HA ARG 25 HA ARG 25 -3.931 -5.953 0.119 174 1HB ARG 25 1HB ARG 25 -4.676 -3.778 -1.496 175 2HB ARG 25 2HB ARG 25 -3.831 -4.783 -2.631 176 1HG ARG 25 1HG ARG 25 -6.102 -5.512 -2.723 177 2HG ARG 25 2HG ARG 25 -5.219 -6.760 -1.850 178 1HD ARG 25 1HD ARG 25 -7.212 -6.496 -0.633 179 2HD ARG 25 2HD ARG 25 -6.039 -5.621 0.333 180 HE ARG 25 HE ARG 25 -8.262 -4.522 -1.285 181 1HH1 ARG 25 2HH2 ARG 25 -5.464 -3.682 0.602 182 2HH1 ARG 25 1HH2 ARG 25 -5.702 -1.974 0.430 183 1HH2 ARG 25 2HH1 ARG 25 -8.789 -2.370 -1.183 184 2HH2 ARG 25 1HH1 ARG 25 -7.766 -1.271 -0.303 185 H HIS 26 H HIS 26 -1.278 -4.491 -1.741 186 HA HIS 26 HA HIS 26 -0.528 -6.978 -2.962 187 1HB HIS 26 1HB HIS 26 0.171 -4.357 -3.341 188 2HB HIS 26 2HB HIS 26 1.594 -4.932 -2.481 189 HD1 HIS 26 1HD HIS 26 3.332 -5.234 -4.432 190 HE1 HIS 26 1HE HIS 26 0.951 -7.403 -7.214 191 H TYR 27 H TYR 27 0.253 -5.584 0.168 192 HA TYR 27 HA TYR 27 2.331 -7.119 1.076 193 1HB TYR 27 1HB TYR 27 0.699 -5.225 2.145 194 2HB TYR 27 2HB TYR 27 0.085 -6.617 2.999 195 HD1 TYR 27 1HD TYR 27 0.943 -6.612 5.195 196 HD2 TYR 27 2HD TYR 27 3.456 -5.291 1.953 197 HE1 TYR 27 1HE TYR 27 2.895 -6.493 6.749 198 HE2 TYR 27 2HE TYR 27 5.420 -5.235 3.497 199 HH TYR 27 HH TYR 27 5.645 -6.928 6.064 200 H LEU 28 H LEU 28 -1.090 -8.048 1.007 201 HA LEU 28 HA LEU 28 -0.901 -10.631 2.217 202 1HB LEU 28 1HB LEU 28 -3.022 -9.721 2.116 203 2HB LEU 28 2HB LEU 28 -2.836 -9.144 0.476 204 HG LEU 28 HG LEU 28 -3.078 -11.455 -0.390 205 1HD1 LEU 28 1HD1 LEU 28 -3.324 -13.302 0.888 206 2HD1 LEU 28 2HD1 LEU 28 -2.589 -12.352 2.189 207 3HD1 LEU 28 3HD1 LEU 28 -4.356 -12.492 2.087 208 1HD2 LEU 28 1HD2 LEU 28 -5.495 -11.577 -0.034 209 2HD2 LEU 28 2HD2 LEU 28 -5.369 -10.452 1.335 210 3HD2 LEU 28 3HD2 LEU 28 -4.966 -9.902 -0.311 211 H ASN 29 H ASN 29 0.376 -9.613 -0.812 212 HA ASN 29 HA ASN 29 0.939 -12.441 -1.573 213 1HB ASN 29 1HB ASN 29 -0.007 -10.081 -3.207 214 2HB ASN 29 2HB ASN 29 1.016 -11.296 -3.963 215 1HD2 ASN 29 1HD2 ASN 29 0.203 -13.352 -4.420 216 2HD2 ASN 29 2HD2 ASN 29 -1.520 -13.705 -4.162 217 H LEU 30 H LEU 30 2.376 -9.787 -0.319 218 HA LEU 30 HA LEU 30 5.002 -10.210 -1.710 219 1HB LEU 30 1HB LEU 30 4.210 -8.088 -2.248 220 2HB LEU 30 2HB LEU 30 3.585 -7.776 -0.657 221 HG LEU 30 HG LEU 30 6.478 -8.075 -0.437 222 1HD1 LEU 30 1HD1 LEU 30 5.499 -6.195 -2.600 223 2HD1 LEU 30 2HD1 LEU 30 6.972 -5.889 -1.667 224 3HD1 LEU 30 3HD1 LEU 30 6.843 -7.359 -2.634 225 1HD2 LEU 30 1HD2 LEU 30 6.262 -5.867 0.594 226 2HD2 LEU 30 2HD2 LEU 30 4.616 -5.706 -0.059 227 3HD2 LEU 30 3HD2 LEU 30 4.984 -6.953 1.161 228 H VAL 31 H VAL 31 3.432 -9.932 1.493 229 HA VAL 31 HA VAL 31 5.775 -10.144 3.115 230 HB VAL 31 HB VAL 31 2.852 -10.792 3.416 231 1HG1 VAL 31 1HG1 VAL 31 3.724 -12.530 4.794 232 2HG1 VAL 31 2HG1 VAL 31 4.885 -11.414 5.567 233 3HG1 VAL 31 3HG1 VAL 31 3.136 -11.221 5.826 234 1HG2 VAL 31 1HG2 VAL 31 2.763 -8.745 4.275 235 2HG2 VAL 31 2HG2 VAL 31 4.094 -9.038 5.405 236 3HG2 VAL 31 3HG2 VAL 31 4.430 -8.479 3.758 237 H THR 32 H THR 32 4.363 -12.443 1.044 238 HA THR 32 HA THR 32 5.985 -14.667 2.196 239 HB THR 32 HB THR 32 3.384 -14.706 0.625 240 HG1 THR 32 1HG THR 32 4.163 -15.362 3.266 241 1HG2 THR 32 1HG2 THR 32 3.418 -17.193 1.420 242 2HG2 THR 32 2HG2 THR 32 4.266 -16.761 -0.061 243 3HG2 THR 32 3HG2 THR 32 5.187 -17.003 1.443 244 H ARG 33 H ARG 33 7.014 -12.515 0.412 245 HA ARG 33 HA ARG 33 8.465 -14.380 -1.314 246 1HB ARG 33 1HB ARG 33 6.171 -13.406 -2.401 247 2HB ARG 33 2HB ARG 33 7.244 -12.117 -2.890 248 1HG ARG 33 1HG ARG 33 8.451 -13.481 -4.325 249 2HG ARG 33 2HG ARG 33 8.237 -14.936 -3.341 250 1HD ARG 33 1HD ARG 33 6.053 -15.343 -4.093 251 2HD ARG 33 2HD ARG 33 5.844 -13.695 -4.689 252 HE ARG 33 HE ARG 33 6.962 -14.175 -6.633 253 1HH1 ARG 33 2HH2 ARG 33 7.440 -16.951 -4.539 254 2HH1 ARG 33 1HH2 ARG 33 8.064 -17.947 -5.830 255 1HH2 ARG 33 2HH1 ARG 33 7.783 -15.473 -8.235 256 2HH2 ARG 33 1HH1 ARG 33 8.219 -17.123 -7.902 257 H GLN 34 H GLN 34 9.426 -12.883 0.805 258 HA GLN 34 HA GLN 34 11.276 -11.029 -0.594 259 1HB GLN 34 1HB GLN 34 9.274 -10.050 1.021 260 2HB GLN 34 2HB GLN 34 10.550 -10.325 2.210 261 1HG GLN 34 1HG GLN 34 12.062 -9.088 0.376 262 2HG GLN 34 2HG GLN 34 10.504 -8.487 -0.196 263 1HE2 GLN 34 1HE2 GLN 34 9.399 -6.867 1.131 264 2HE2 GLN 34 2HE2 GLN 34 10.263 -6.209 2.526 265 H ARG 35 H ARG 35 13.345 -10.896 0.222 266 HA ARG 35 HA ARG 35 14.121 -12.515 2.533 267 1HB ARG 35 1HB ARG 35 14.143 -13.926 0.299 268 2HB ARG 35 2HB ARG 35 15.656 -13.075 -0.029 269 1HG ARG 35 1HG ARG 35 15.028 -14.576 2.559 270 2HG ARG 35 2HG ARG 35 15.798 -15.336 1.170 271 1HD ARG 35 1HD ARG 35 17.777 -14.125 1.381 272 2HD ARG 35 2HD ARG 35 17.046 -12.861 2.372 273 HE ARG 35 HE ARG 35 16.703 -14.953 4.002 274 1HH1 ARG 35 2HH2 ARG 35 19.548 -13.769 2.412 275 2HH1 ARG 35 1HH2 ARG 35 20.662 -14.377 3.613 276 1HH2 ARG 35 2HH1 ARG 35 18.088 -15.602 5.625 277 2HH2 ARG 35 1HH1 ARG 35 19.793 -15.334 5.464 278 H TYR 36 H TYR 36 14.804 -10.785 3.584 279 HA TYR 36 HA TYR 36 16.008 -8.474 2.814 280 1HB TYR 36 1HB TYR 36 15.269 -9.457 5.149 281 2HB TYR 36 2HB TYR 36 16.964 -9.891 5.307 282 HD1 TYR 36 1HD TYR 36 18.668 -8.128 5.638 283 HD2 TYR 36 2HD TYR 36 14.511 -7.138 5.035 284 HE1 TYR 36 1HE TYR 36 19.105 -5.787 6.357 285 HE2 TYR 36 2HE TYR 36 14.951 -4.810 5.742 286 HH TYR 36 HH TYR 36 16.567 -3.295 6.257 287 1HN NH2 37 NH1 NHE 37 18.036 -7.762 2.050 288 2HN NH2 37 NH2 NHE 37 19.414 -8.868 1.965 Start of MODEL 13 1 1H TYR 1 1H TYR 1 15.272 -6.758 4.077 2 2H TYR 1 2H TYR 1 16.719 -6.894 4.846 3 3H TYR 1 3H TYR 1 16.259 -8.043 3.745 4 HA TYR 1 HA TYR 1 15.341 -9.234 5.334 5 1HB TYR 1 1HB TYR 1 15.355 -8.309 7.715 6 2HB TYR 1 2HB TYR 1 16.901 -8.454 6.910 7 HD1 TYR 1 1HD TYR 1 14.150 -5.869 7.414 8 HD2 TYR 1 2HD TYR 1 18.396 -6.672 7.157 9 HE1 TYR 1 1HE TYR 1 14.618 -3.485 7.782 10 HE2 TYR 1 2HE TYR 1 18.850 -4.255 7.603 11 HH TYR 1 HH TYR 1 16.253 -1.896 8.134 12 HA PRO 2 HA PRO 2 11.077 -7.835 5.521 13 1HB PRO 2 1HB PRO 2 10.010 -9.506 7.444 14 2HB PRO 2 2HB PRO 2 10.373 -10.013 5.772 15 1HG PRO 2 1HG PRO 2 11.867 -10.622 8.279 16 2HG PRO 2 2HG PRO 2 11.765 -11.564 6.764 17 1HD PRO 2 1HD PRO 2 13.855 -9.826 7.616 18 2HD PRO 2 2HD PRO 2 13.707 -10.592 6.009 19 H ALA 3 H ALA 3 9.594 -6.674 6.902 20 HA ALA 3 HA ALA 3 10.100 -6.080 9.626 21 1HB ALA 3 1HB ALA 3 11.853 -4.652 8.099 22 2HB ALA 3 2HB ALA 3 10.450 -3.574 7.972 23 3HB ALA 3 3HB ALA 3 11.121 -4.011 9.572 24 H LYS 4 H LYS 4 8.656 -3.838 9.998 25 HA LYS 4 HA LYS 4 5.955 -4.385 9.241 26 1HB LYS 4 1HB LYS 4 7.414 -2.324 10.797 27 2HB LYS 4 2HB LYS 4 6.135 -1.601 9.849 28 1HG LYS 4 1HG LYS 4 5.018 -2.176 11.836 29 2HG LYS 4 2HG LYS 4 4.603 -3.512 10.772 30 1HD LYS 4 1HD LYS 4 6.905 -4.504 11.832 31 2HD LYS 4 2HD LYS 4 6.394 -3.471 13.170 32 1HE LYS 4 1HE LYS 4 4.492 -4.753 13.601 33 2HE LYS 4 2HE LYS 4 4.328 -5.262 11.916 34 1HZ LYS 4 1HZ LYS 4 6.263 -6.734 12.219 35 2HZ LYS 4 2HZ LYS 4 6.432 -6.259 13.766 36 3HZ LYS 4 3HZ LYS 4 5.097 -7.109 13.312 37 HA PRO 5 HA PRO 5 5.327 -2.711 5.301 38 1HB PRO 5 1HB PRO 5 3.017 -1.227 5.453 39 2HB PRO 5 2HB PRO 5 3.079 -3.001 5.431 40 1HG PRO 5 1HG PRO 5 2.609 -1.187 7.766 41 2HG PRO 5 2HG PRO 5 2.017 -2.854 7.482 42 1HD PRO 5 1HD PRO 5 4.146 -2.020 9.081 43 2HD PRO 5 2HD PRO 5 3.840 -3.715 8.571 44 H GLU 6 H GLU 6 5.830 -1.009 3.950 45 HA GLU 6 HA GLU 6 7.440 1.035 5.100 46 1HB GLU 6 1HB GLU 6 7.352 -0.034 2.653 47 2HB GLU 6 2HB GLU 6 6.262 1.309 2.332 48 1HG GLU 6 1HG GLU 6 7.993 2.735 2.123 49 2HG GLU 6 2HG GLU 6 8.551 2.379 3.748 50 H ALA 7 H ALA 7 7.127 3.326 5.152 51 HA ALA 7 HA ALA 7 4.605 4.509 4.578 52 1HB ALA 7 1HB ALA 7 4.375 5.140 7.182 53 2HB ALA 7 2HB ALA 7 3.603 3.708 6.474 54 3HB ALA 7 3HB ALA 7 5.125 3.537 7.368 55 HA PRO 8 HA PRO 8 7.638 7.829 4.745 56 1HB PRO 8 1HB PRO 8 5.894 9.984 4.438 57 2HB PRO 8 2HB PRO 8 6.541 8.975 3.114 58 1HG PRO 8 1HG PRO 8 3.815 8.894 4.341 59 2HG PRO 8 2HG PRO 8 4.367 8.487 2.690 60 1HD PRO 8 1HD PRO 8 3.760 6.770 4.878 61 2HD PRO 8 2HD PRO 8 4.508 6.296 3.320 62 H GLY 9 H GLY 9 8.143 9.664 6.089 63 1HA GLY 9 1HA GLY 9 7.480 9.358 8.889 64 2HA GLY 9 2HA GLY 9 8.491 10.611 8.166 65 H GLU 10 H GLU 10 7.513 12.194 9.521 66 HA GLU 10 HA GLU 10 4.676 12.862 9.416 67 1HB GLU 10 1HB GLU 10 7.154 13.813 10.782 68 2HB GLU 10 2HB GLU 10 5.974 15.062 10.506 69 1HG GLU 10 1HG GLU 10 4.731 12.594 11.573 70 2HG GLU 10 2HG GLU 10 5.987 13.251 12.607 71 H ASP 11 H ASP 11 5.598 12.630 6.838 72 HA ASP 11 HA ASP 11 4.885 15.202 5.684 73 1HB ASP 11 1HB ASP 11 7.697 14.159 5.510 74 2HB ASP 11 2HB ASP 11 6.991 14.731 4.009 75 H ALA 12 H ALA 12 3.045 13.997 5.137 76 HA ALA 12 HA ALA 12 3.249 12.852 2.499 77 1HB ALA 12 1HB ALA 12 3.034 10.656 2.871 78 2HB ALA 12 2HB ALA 12 3.611 11.005 4.511 79 3HB ALA 12 3HB ALA 12 1.877 10.855 4.205 80 H SER 13 H SER 13 1.616 13.834 1.527 81 HA SER 13 HA SER 13 -0.605 15.019 2.847 82 1HB SER 13 1HB SER 13 -1.066 15.889 0.808 83 2HB SER 13 2HB SER 13 0.526 15.272 0.378 84 HG SER 13 HG SER 13 -1.247 14.674 -1.068 85 HA PRO 14 HA PRO 14 -3.630 11.820 3.156 86 1HB PRO 14 1HB PRO 14 -5.955 12.803 1.999 87 2HB PRO 14 2HB PRO 14 -5.331 13.250 3.612 88 1HG PRO 14 1HG PRO 14 -5.264 14.822 1.087 89 2HG PRO 14 2HG PRO 14 -5.269 15.396 2.779 90 1HD PRO 14 1HD PRO 14 -3.074 15.166 1.026 91 2HD PRO 14 2HD PRO 14 -2.972 15.515 2.773 92 H GLU 15 H GLU 15 -2.670 12.850 0.005 93 HA GLU 15 HA GLU 15 -4.024 10.744 -1.509 94 1HB GLU 15 1HB GLU 15 -2.656 13.177 -2.089 95 2HB GLU 15 2HB GLU 15 -1.643 11.906 -2.768 96 1HG GLU 15 1HG GLU 15 -3.547 11.046 -4.056 97 2HG GLU 15 2HG GLU 15 -4.639 12.183 -3.258 98 H GLU 16 H GLU 16 -0.986 11.085 0.300 99 HA GLU 16 HA GLU 16 0.269 8.772 -0.934 100 1HB GLU 16 1HB GLU 16 1.227 10.785 0.606 101 2HB GLU 16 2HB GLU 16 1.031 9.577 1.858 102 1HG GLU 16 1HG GLU 16 2.472 9.048 -0.791 103 2HG GLU 16 2HG GLU 16 3.294 9.769 0.578 104 H LEU 17 H LEU 17 -1.831 9.309 1.914 105 HA LEU 17 HA LEU 17 -1.695 6.687 2.933 106 1HB LEU 17 1HB LEU 17 -3.052 8.968 3.622 107 2HB LEU 17 2HB LEU 17 -4.375 8.049 2.950 108 HG LEU 17 HG LEU 17 -2.890 6.220 4.610 109 1HD1 LEU 17 1HD1 LEU 17 -2.070 8.568 5.571 110 2HD1 LEU 17 2HD1 LEU 17 -3.654 8.533 6.375 111 3HD1 LEU 17 3HD1 LEU 17 -2.483 7.225 6.633 112 1HD2 LEU 17 1HD2 LEU 17 -4.930 6.044 5.852 113 2HD2 LEU 17 2HD2 LEU 17 -5.512 7.610 5.239 114 3HD2 LEU 17 3HD2 LEU 17 -5.330 6.217 4.140 115 H SER 18 H SER 18 -3.696 7.894 0.216 116 HA SER 18 HA SER 18 -5.045 5.357 -0.198 117 1HB SER 18 1HB SER 18 -5.953 6.230 -2.156 118 2HB SER 18 2HB SER 18 -5.872 7.585 -1.035 119 HG SER 18 HG SER 18 -3.647 7.454 -2.639 120 H ARG 19 H ARG 19 -1.831 6.396 -0.946 121 HA ARG 19 HA ARG 19 -1.322 4.451 -3.084 122 1HB ARG 19 1HB ARG 19 0.580 5.628 -3.363 123 2HB ARG 19 2HB ARG 19 -0.161 6.809 -2.324 124 1HG ARG 19 1HG ARG 19 1.813 6.682 -1.331 125 2HG ARG 19 2HG ARG 19 1.073 5.445 -0.354 126 1HD ARG 19 1HD ARG 19 2.508 3.898 -0.980 127 2HD ARG 19 2HD ARG 19 2.230 4.199 -2.701 128 HE ARG 19 HE ARG 19 4.099 5.692 -0.892 129 1HH1 ARG 19 2HH2 ARG 19 2.628 5.748 -3.982 130 2HH1 ARG 19 1HH2 ARG 19 3.827 6.801 -4.695 131 1HH2 ARG 19 2HH1 ARG 19 5.787 6.740 -1.820 132 2HH2 ARG 19 1HH1 ARG 19 5.645 7.273 -3.497 133 H TYR 20 H TYR 20 -1.180 4.590 0.403 134 HA TYR 20 HA TYR 20 0.559 2.320 0.806 135 1HB TYR 20 1HB TYR 20 0.301 4.098 2.468 136 2HB TYR 20 2HB TYR 20 -1.418 3.754 2.625 137 HD1 TYR 20 1HD TYR 20 1.976 2.399 3.297 138 HD2 TYR 20 2HD TYR 20 -2.278 1.946 3.944 139 HE1 TYR 20 1HE TYR 20 2.404 0.745 5.077 140 HE2 TYR 20 2HE TYR 20 -1.821 0.263 5.709 141 HH TYR 20 HH TYR 20 0.227 -1.416 6.159 142 H TYR 21 H TYR 21 -2.959 2.772 1.041 143 HA TYR 21 HA TYR 21 -3.838 0.173 1.658 144 1HB TYR 21 1HB TYR 21 -4.941 2.564 0.205 145 2HB TYR 21 2HB TYR 21 -5.771 1.045 -0.030 146 HD1 TYR 21 1HD TYR 21 -7.517 0.531 1.342 147 HD2 TYR 21 2HD TYR 21 -4.384 3.080 2.862 148 HE1 TYR 21 1HE TYR 21 -8.820 0.879 3.425 149 HE2 TYR 21 2HE TYR 21 -5.671 3.380 4.982 150 HH TYR 21 HH TYR 21 -9.000 2.305 5.269 151 H ALA 22 H ALA 22 -2.895 1.477 -1.524 152 HA ALA 22 HA ALA 22 -3.530 -0.899 -3.047 153 1HB ALA 22 1HB ALA 22 -1.806 0.251 -4.636 154 2HB ALA 22 2HB ALA 22 -3.332 1.093 -4.287 155 3HB ALA 22 3HB ALA 22 -1.838 1.584 -3.467 156 H SER 23 H SER 23 -0.545 0.294 -1.447 157 HA SER 23 HA SER 23 1.112 -1.887 -2.258 158 1HB SER 23 1HB SER 23 1.534 0.454 -0.804 159 2HB SER 23 2HB SER 23 1.753 -0.818 0.417 160 HG SER 23 HG SER 23 3.140 -1.862 -1.206 161 H LEU 24 H LEU 24 -1.019 -1.462 0.587 162 HA LEU 24 HA LEU 24 -0.427 -3.697 2.094 163 1HB LEU 24 1HB LEU 24 -2.784 -2.003 1.683 164 2HB LEU 24 2HB LEU 24 -3.263 -3.641 2.056 165 HG LEU 24 HG LEU 24 -1.427 -1.907 3.739 166 1HD1 LEU 24 1HD1 LEU 24 -4.023 -1.446 3.508 167 2HD1 LEU 24 2HD1 LEU 24 -4.181 -2.881 4.535 168 3HD1 LEU 24 3HD1 LEU 24 -3.266 -1.473 5.105 169 1HD2 LEU 24 1HD2 LEU 24 -0.731 -4.044 4.379 170 2HD2 LEU 24 2HD2 LEU 24 -2.138 -3.871 5.434 171 3HD2 LEU 24 3HD2 LEU 24 -2.268 -4.809 3.938 172 H ARG 25 H ARG 25 -2.637 -3.731 -0.741 173 HA ARG 25 HA ARG 25 -3.113 -6.546 -0.648 174 1HB ARG 25 1HB ARG 25 -4.072 -4.521 -2.194 175 2HB ARG 25 2HB ARG 25 -2.979 -5.247 -3.357 176 1HG ARG 25 1HG ARG 25 -5.159 -6.667 -1.772 177 2HG ARG 25 2HG ARG 25 -5.336 -6.137 -3.424 178 1HD ARG 25 1HD ARG 25 -3.119 -8.102 -2.778 179 2HD ARG 25 2HD ARG 25 -4.769 -8.653 -2.808 180 HE ARG 25 HE ARG 25 -4.892 -8.393 -5.062 181 1HH1 ARG 25 2HH2 ARG 25 -1.831 -7.020 -4.097 182 2HH1 ARG 25 1HH2 ARG 25 -1.381 -6.601 -5.738 183 1HH2 ARG 25 2HH1 ARG 25 -4.160 -8.094 -7.128 184 2HH2 ARG 25 1HH1 ARG 25 -2.602 -7.369 -7.425 185 H HIS 26 H HIS 26 -0.597 -4.711 -2.386 186 HA HIS 26 HA HIS 26 0.673 -7.047 -3.498 187 1HB HIS 26 1HB HIS 26 0.840 -4.381 -4.000 188 2HB HIS 26 2HB HIS 26 2.273 -4.557 -2.997 189 HD1 HIS 26 1HD HIS 26 4.167 -4.460 -4.877 190 HE1 HIS 26 1HE HIS 26 2.682 -7.454 -7.502 191 H TYR 27 H TYR 27 0.892 -5.515 -0.417 192 HA TYR 27 HA TYR 27 3.234 -6.831 0.594 193 1HB TYR 27 1HB TYR 27 1.953 -4.606 1.270 194 2HB TYR 27 2HB TYR 27 0.984 -5.667 2.270 195 HD1 TYR 27 1HD TYR 27 4.440 -4.578 1.463 196 HD2 TYR 27 2HD TYR 27 1.802 -6.363 4.383 197 HE1 TYR 27 1HE TYR 27 6.236 -4.409 3.184 198 HE2 TYR 27 2HE TYR 27 3.604 -6.179 6.105 199 HH TYR 27 HH TYR 27 6.705 -4.610 5.521 200 H LEU 28 H LEU 28 -0.286 -7.318 1.089 201 HA LEU 28 HA LEU 28 -0.143 -9.699 2.667 202 1HB LEU 28 1HB LEU 28 -2.234 -8.737 2.681 203 2HB LEU 28 2HB LEU 28 -2.173 -8.293 0.987 204 HG LEU 28 HG LEU 28 -2.539 -10.723 0.369 205 1HD1 LEU 28 1HD1 LEU 28 -2.669 -10.972 3.370 206 2HD1 LEU 28 2HD1 LEU 28 -3.840 -11.897 2.405 207 3HD1 LEU 28 3HD1 LEU 28 -2.113 -12.132 2.146 208 1HD2 LEU 28 1HD2 LEU 28 -4.918 -10.616 0.742 209 2HD2 LEU 28 2HD2 LEU 28 -4.695 -9.326 1.958 210 3HD2 LEU 28 3HD2 LEU 28 -4.265 -9.056 0.247 211 H ASN 29 H ASN 29 -0.072 -9.214 -0.900 212 HA ASN 29 HA ASN 29 0.105 -12.048 -1.468 213 1HB ASN 29 1HB ASN 29 0.438 -9.474 -2.964 214 2HB ASN 29 2HB ASN 29 1.371 -10.827 -3.585 215 1HD2 ASN 29 1HD2 ASN 29 -0.142 -10.219 -5.441 216 2HD2 ASN 29 2HD2 ASN 29 -1.608 -11.215 -5.471 217 H LEU 30 H LEU 30 2.410 -10.092 0.081 218 HA LEU 30 HA LEU 30 4.735 -11.558 -0.967 219 1HB LEU 30 1HB LEU 30 4.278 -8.958 0.104 220 2HB LEU 30 2HB LEU 30 5.143 -9.787 1.367 221 HG LEU 30 HG LEU 30 6.527 -10.428 -1.066 222 1HD1 LEU 30 1HD1 LEU 30 6.958 -8.257 -2.054 223 2HD1 LEU 30 2HD1 LEU 30 5.215 -8.576 -2.088 224 3HD1 LEU 30 3HD1 LEU 30 5.880 -7.462 -0.876 225 1HD2 LEU 30 1HD2 LEU 30 8.254 -8.842 -0.047 226 2HD2 LEU 30 2HD2 LEU 30 7.094 -8.577 1.269 227 3HD2 LEU 30 3HD2 LEU 30 7.728 -10.206 0.947 228 H VAL 31 H VAL 31 3.239 -10.950 2.228 229 HA VAL 31 HA VAL 31 4.582 -13.309 3.401 230 HB VAL 31 HB VAL 31 2.678 -11.223 4.485 231 1HG1 VAL 31 1HG1 VAL 31 3.479 -13.828 5.824 232 2HG1 VAL 31 2HG1 VAL 31 3.004 -12.391 6.731 233 3HG1 VAL 31 3HG1 VAL 31 1.861 -13.126 5.617 234 1HG2 VAL 31 1HG2 VAL 31 5.519 -12.123 5.130 235 2HG2 VAL 31 2HG2 VAL 31 5.028 -10.588 4.369 236 3HG2 VAL 31 3HG2 VAL 31 4.625 -10.914 6.065 237 H THR 32 H THR 32 1.528 -12.697 1.810 238 HA THR 32 HA THR 32 -0.210 -13.937 1.242 239 HB THR 32 HB THR 32 0.201 -15.742 0.078 240 HG1 THR 32 1HG THR 32 1.534 -17.470 0.767 241 1HG2 THR 32 1HG2 THR 32 2.186 -14.212 -0.294 242 2HG2 THR 32 2HG2 THR 32 3.130 -15.275 0.754 243 3HG2 THR 32 3HG2 THR 32 2.448 -15.898 -0.756 244 H ARG 33 H ARG 33 0.525 -13.672 4.103 245 HA ARG 33 HA ARG 33 -1.607 -15.225 5.405 246 1HB ARG 33 1HB ARG 33 0.500 -16.676 5.124 247 2HB ARG 33 2HB ARG 33 1.316 -15.582 6.231 248 1HG ARG 33 1HG ARG 33 -1.278 -16.383 7.328 249 2HG ARG 33 2HG ARG 33 -0.409 -17.812 6.815 250 1HD ARG 33 1HD ARG 33 1.373 -17.443 8.310 251 2HD ARG 33 2HD ARG 33 1.020 -15.738 8.514 252 HE ARG 33 HE ARG 33 -0.075 -17.910 10.055 253 1HH1 ARG 33 2HH2 ARG 33 -0.901 -14.677 8.940 254 2HH1 ARG 33 1HH2 ARG 33 -2.149 -14.458 10.149 255 1HH2 ARG 33 2HH1 ARG 33 -1.620 -17.572 11.644 256 2HH2 ARG 33 1HH1 ARG 33 -2.492 -16.051 11.660 257 H GLN 34 H GLN 34 -1.315 -12.388 5.086 258 HA GLN 34 HA GLN 34 -1.135 -11.635 7.956 259 1HB GLN 34 1HB GLN 34 1.000 -11.020 6.451 260 2HB GLN 34 2HB GLN 34 0.004 -9.646 6.020 261 1HG GLN 34 1HG GLN 34 1.171 -8.876 7.896 262 2HG GLN 34 2HG GLN 34 -0.358 -9.387 8.622 263 1HE2 GLN 34 1HE2 GLN 34 -0.018 -10.637 10.579 264 2HE2 GLN 34 2HE2 GLN 34 1.447 -11.630 10.709 265 H ARG 35 H ARG 35 -3.397 -11.842 7.870 266 HA ARG 35 HA ARG 35 -4.906 -10.052 6.125 267 1HB ARG 35 1HB ARG 35 -5.521 -12.382 7.740 268 2HB ARG 35 2HB ARG 35 -6.490 -11.059 8.344 269 1HG ARG 35 1HG ARG 35 -6.680 -10.910 5.479 270 2HG ARG 35 2HG ARG 35 -6.735 -12.614 5.878 271 1HD ARG 35 1HD ARG 35 -8.907 -12.356 6.297 272 2HD ARG 35 2HD ARG 35 -8.491 -11.448 7.753 273 HE ARG 35 HE ARG 35 -8.370 -9.582 5.697 274 1HH1 ARG 35 2HH2 ARG 35 -10.877 -11.635 6.988 275 2HH1 ARG 35 1HH2 ARG 35 -12.176 -10.629 6.425 276 1HH2 ARG 35 2HH1 ARG 35 -10.051 -8.248 5.022 277 2HH2 ARG 35 1HH1 ARG 35 -11.689 -8.705 5.352 278 H TYR 36 H TYR 36 -5.979 -8.208 6.665 279 HA TYR 36 HA TYR 36 -5.974 -7.150 9.373 280 1HB TYR 36 1HB TYR 36 -3.593 -6.860 8.286 281 2HB TYR 36 2HB TYR 36 -4.341 -5.594 7.340 282 HD1 TYR 36 1HD TYR 36 -4.153 -6.831 10.904 283 HD2 TYR 36 2HD TYR 36 -4.132 -3.438 8.247 284 HE1 TYR 36 1HE TYR 36 -3.808 -5.317 12.852 285 HE2 TYR 36 2HE TYR 36 -3.749 -1.919 10.200 286 HH TYR 36 HH TYR 36 -4.036 -3.001 13.498 287 1HN NH2 37 NH1 NHE 37 -8.274 -6.890 9.125 288 2HN NH2 37 NH2 NHE 37 -8.898 -5.747 7.935 Start of MODEL 14 1 1H TYR 1 1H TYR 1 7.597 -6.242 1.885 2 2H TYR 1 2H TYR 1 7.038 -4.881 2.584 3 3H TYR 1 3H TYR 1 7.257 -4.911 0.953 4 HA TYR 1 HA TYR 1 9.640 -5.160 1.276 5 1HB TYR 1 1HB TYR 1 8.101 -2.759 2.225 6 2HB TYR 1 2HB TYR 1 9.811 -2.795 2.551 7 HD1 TYR 1 1HD TYR 1 11.241 -1.850 0.965 8 HD2 TYR 1 2HD TYR 1 7.479 -3.515 -0.390 9 HE1 TYR 1 1HE TYR 1 11.750 -1.144 -1.349 10 HE2 TYR 1 2HE TYR 1 8.030 -2.839 -2.699 11 HH TYR 1 HH TYR 1 11.045 -1.122 -3.505 12 HA PRO 2 HA PRO 2 10.991 -6.390 5.350 13 1HB PRO 2 1HB PRO 2 13.552 -5.312 5.459 14 2HB PRO 2 2HB PRO 2 13.104 -6.792 4.577 15 1HG PRO 2 1HG PRO 2 13.731 -4.097 3.488 16 2HG PRO 2 2HG PRO 2 13.848 -5.699 2.705 17 1HD PRO 2 1HD PRO 2 11.783 -3.754 2.427 18 2HD PRO 2 2HD PRO 2 11.790 -5.408 1.748 19 H ALA 3 H ALA 3 11.744 -5.485 7.449 20 HA ALA 3 HA ALA 3 11.492 -4.107 9.215 21 1HB ALA 3 1HB ALA 3 11.939 -1.496 8.076 22 2HB ALA 3 2HB ALA 3 13.020 -2.518 9.036 23 3HB ALA 3 3HB ALA 3 12.980 -2.657 7.269 24 H LYS 4 H LYS 4 9.155 -4.922 8.492 25 HA LYS 4 HA LYS 4 6.903 -4.656 8.612 26 1HB LYS 4 1HB LYS 4 7.882 -2.343 10.282 27 2HB LYS 4 2HB LYS 4 6.275 -2.176 9.680 28 1HG LYS 4 1HG LYS 4 5.702 -3.319 11.555 29 2HG LYS 4 2HG LYS 4 6.056 -4.734 10.587 30 1HD LYS 4 1HD LYS 4 7.398 -5.253 12.391 31 2HD LYS 4 2HD LYS 4 8.569 -4.251 11.524 32 1HE LYS 4 1HE LYS 4 7.414 -2.268 12.847 33 2HE LYS 4 2HE LYS 4 6.799 -3.535 13.899 34 1HZ LYS 4 1HZ LYS 4 8.969 -2.487 14.624 35 2HZ LYS 4 2HZ LYS 4 9.014 -4.111 14.529 36 3HZ LYS 4 3HZ LYS 4 9.689 -3.216 13.336 37 HA PRO 5 HA PRO 5 5.518 -2.605 5.063 38 1HB PRO 5 1HB PRO 5 2.885 -1.823 5.571 39 2HB PRO 5 2HB PRO 5 3.408 -3.458 5.138 40 1HG PRO 5 1HG PRO 5 2.598 -2.435 7.788 41 2HG PRO 5 2HG PRO 5 2.612 -4.116 7.165 42 1HD PRO 5 1HD PRO 5 4.465 -2.917 8.923 43 2HD PRO 5 2HD PRO 5 4.650 -4.502 8.120 44 H GLU 6 H GLU 6 7.041 -1.001 5.149 45 HA GLU 6 HA GLU 6 6.746 1.465 6.377 46 1HB GLU 6 1HB GLU 6 8.726 0.408 4.989 47 2HB GLU 6 2HB GLU 6 8.019 1.300 3.634 48 1HG GLU 6 1HG GLU 6 8.571 3.369 4.508 49 2HG GLU 6 2HG GLU 6 8.354 2.857 6.172 50 H ALA 7 H ALA 7 6.015 3.456 5.800 51 HA ALA 7 HA ALA 7 4.614 4.097 3.413 52 1HB ALA 7 1HB ALA 7 2.891 2.725 3.988 53 2HB ALA 7 2HB ALA 7 3.040 2.999 5.736 54 3HB ALA 7 3HB ALA 7 2.333 4.259 4.686 55 HA PRO 8 HA PRO 8 5.482 7.959 5.719 56 1HB PRO 8 1HB PRO 8 5.011 9.693 3.617 57 2HB PRO 8 2HB PRO 8 6.517 8.776 3.846 58 1HG PRO 8 1HG PRO 8 4.286 8.249 1.918 59 2HG PRO 8 2HG PRO 8 6.032 7.908 1.764 60 1HD PRO 8 1HD PRO 8 3.994 6.096 2.533 61 2HD PRO 8 2HD PRO 8 5.754 5.808 2.616 62 H GLY 9 H GLY 9 3.384 6.850 6.669 63 1HA GLY 9 1HA GLY 9 0.814 8.053 6.145 64 2HA GLY 9 2HA GLY 9 1.328 7.306 7.672 65 H GLU 10 H GLU 10 -0.218 9.339 8.038 66 HA GLU 10 HA GLU 10 -0.413 11.168 9.379 67 1HB GLU 10 1HB GLU 10 2.044 10.492 10.089 68 2HB GLU 10 2HB GLU 10 2.496 11.945 9.211 69 1HG GLU 10 1HG GLU 10 1.798 13.289 10.880 70 2HG GLU 10 2HG GLU 10 0.255 12.459 11.032 71 H ASP 11 H ASP 11 -0.867 11.223 6.598 72 HA ASP 11 HA ASP 11 -1.493 12.607 4.920 73 1HB ASP 11 1HB ASP 11 -1.352 14.522 7.164 74 2HB ASP 11 2HB ASP 11 -1.008 15.254 5.616 75 H ALA 12 H ALA 12 -0.115 12.176 3.239 76 HA ALA 12 HA ALA 12 2.149 14.023 2.876 77 1HB ALA 12 1HB ALA 12 3.138 11.268 2.520 78 2HB ALA 12 2HB ALA 12 3.834 12.649 3.381 79 3HB ALA 12 3HB ALA 12 2.637 11.622 4.173 80 H SER 13 H SER 13 0.079 14.246 1.465 81 HA SER 13 HA SER 13 -0.195 14.882 -0.766 82 1HB SER 13 1HB SER 13 0.803 13.990 -2.584 83 2HB SER 13 2HB SER 13 1.926 13.386 -1.423 84 HG SER 13 HG SER 13 1.372 11.582 -2.475 85 HA PRO 14 HA PRO 14 -4.092 12.674 -1.147 86 1HB PRO 14 1HB PRO 14 -4.689 12.727 -3.853 87 2HB PRO 14 2HB PRO 14 -4.875 14.115 -2.746 88 1HG PRO 14 1HG PRO 14 -2.785 13.634 -4.818 89 2HG PRO 14 2HG PRO 14 -3.380 15.180 -4.141 90 1HD PRO 14 1HD PRO 14 -1.025 13.758 -3.486 91 2HD PRO 14 2HD PRO 14 -1.648 15.204 -2.638 92 H GLU 15 H GLU 15 -1.475 11.630 -3.294 93 HA GLU 15 HA GLU 15 -2.603 8.973 -3.768 94 1HB GLU 15 1HB GLU 15 -0.602 10.595 -4.966 95 2HB GLU 15 2HB GLU 15 0.266 9.224 -4.298 96 1HG GLU 15 1HG GLU 15 -0.946 7.651 -5.610 97 2HG GLU 15 2HG GLU 15 -2.231 8.799 -5.982 98 H GLU 16 H GLU 16 -1.038 10.461 -1.088 99 HA GLU 16 HA GLU 16 0.553 8.350 -0.119 100 1HB GLU 16 1HB GLU 16 -0.004 10.781 0.812 101 2HB GLU 16 2HB GLU 16 -1.112 9.918 1.850 102 1HG GLU 16 1HG GLU 16 1.892 9.542 1.578 103 2HG GLU 16 2HG GLU 16 0.995 10.173 2.968 104 H LEU 17 H LEU 17 -2.898 8.988 0.782 105 HA LEU 17 HA LEU 17 -3.178 6.555 2.205 106 1HB LEU 17 1HB LEU 17 -5.193 8.321 0.758 107 2HB LEU 17 2HB LEU 17 -5.688 6.833 1.546 108 HG LEU 17 HG LEU 17 -6.141 8.604 3.020 109 1HD1 LEU 17 1HD1 LEU 17 -4.812 6.403 3.836 110 2HD1 LEU 17 2HD1 LEU 17 -3.677 7.634 4.417 111 3HD1 LEU 17 3HD1 LEU 17 -5.374 7.662 4.948 112 1HD2 LEU 17 1HD2 LEU 17 -3.231 9.478 3.085 113 2HD2 LEU 17 2HD2 LEU 17 -4.482 10.260 2.091 114 3HD2 LEU 17 3HD2 LEU 17 -4.634 10.238 3.858 115 H SER 18 H SER 18 -3.578 7.175 -1.289 116 HA SER 18 HA SER 18 -4.402 4.454 -1.854 117 1HB SER 18 1HB SER 18 -4.279 4.951 -4.127 118 2HB SER 18 2HB SER 18 -4.839 6.438 -3.343 119 HG SER 18 HG SER 18 -2.176 5.929 -4.206 120 H ARG 19 H ARG 19 -1.231 5.963 -1.351 121 HA ARG 19 HA ARG 19 0.335 3.773 -2.400 122 1HB ARG 19 1HB ARG 19 2.094 5.069 -1.918 123 2HB ARG 19 2HB ARG 19 0.938 6.322 -1.653 124 1HG ARG 19 1HG ARG 19 2.103 6.621 0.235 125 2HG ARG 19 2HG ARG 19 1.053 5.405 0.910 126 1HD ARG 19 1HD ARG 19 2.992 4.495 1.544 127 2HD ARG 19 2HD ARG 19 2.872 3.728 -0.049 128 HE ARG 19 HE ARG 19 4.134 6.354 -0.057 129 1HH1 ARG 19 2HH2 ARG 19 4.839 2.989 0.434 130 2HH1 ARG 19 1HH2 ARG 19 6.550 3.147 0.115 131 1HH2 ARG 19 2HH1 ARG 19 6.307 6.583 -0.429 132 2HH2 ARG 19 1HH1 ARG 19 7.387 5.189 -0.285 133 H TYR 20 H TYR 20 -1.079 4.550 0.749 134 HA TYR 20 HA TYR 20 0.284 2.429 2.115 135 1HB TYR 20 1HB TYR 20 -0.689 4.533 3.153 136 2HB TYR 20 2HB TYR 20 -2.290 3.851 2.936 137 HD1 TYR 20 1HD TYR 20 -3.063 3.530 5.174 138 HD2 TYR 20 2HD TYR 20 0.865 2.145 4.083 139 HE1 TYR 20 1HE TYR 20 -2.780 2.520 7.420 140 HE2 TYR 20 2HE TYR 20 1.184 1.198 6.340 141 HH TYR 20 HH TYR 20 -1.378 1.316 8.808 142 H TYR 21 H TYR 21 -3.067 2.771 0.986 143 HA TYR 21 HA TYR 21 -3.925 0.121 1.633 144 1HB TYR 21 1HB TYR 21 -4.936 2.300 -0.208 145 2HB TYR 21 2HB TYR 21 -5.733 0.746 -0.091 146 HD1 TYR 21 1HD TYR 21 -4.411 3.333 2.389 147 HD2 TYR 21 2HD TYR 21 -7.589 0.643 1.290 148 HE1 TYR 21 1HE TYR 21 -5.739 4.192 4.243 149 HE2 TYR 21 2HE TYR 21 -8.932 1.498 3.207 150 HH TYR 21 HH TYR 21 -7.888 4.307 5.098 151 H ALA 22 H ALA 22 -2.496 1.498 -1.382 152 HA ALA 22 HA ALA 22 -2.736 -0.890 -2.929 153 1HB ALA 22 1HB ALA 22 -0.997 0.139 -4.360 154 2HB ALA 22 2HB ALA 22 -2.306 1.267 -3.979 155 3HB ALA 22 3HB ALA 22 -0.741 1.388 -3.135 156 H SER 23 H SER 23 0.050 0.434 -1.005 157 HA SER 23 HA SER 23 1.712 -1.815 -1.468 158 1HB SER 23 1HB SER 23 2.152 0.558 -0.187 159 2HB SER 23 2HB SER 23 2.018 -0.528 1.203 160 HG SER 23 HG SER 23 3.817 -0.493 -0.950 161 H LEU 24 H LEU 24 -0.708 -1.246 1.130 162 HA LEU 24 HA LEU 24 -0.301 -3.566 2.660 163 1HB LEU 24 1HB LEU 24 -2.697 -1.841 2.034 164 2HB LEU 24 2HB LEU 24 -2.922 -3.318 2.958 165 HG LEU 24 HG LEU 24 -0.827 -1.347 3.848 166 1HD1 LEU 24 1HD1 LEU 24 -2.870 -0.011 3.643 167 2HD1 LEU 24 2HD1 LEU 24 -3.813 -1.265 4.478 168 3HD1 LEU 24 3HD1 LEU 24 -2.562 -0.351 5.342 169 1HD2 LEU 24 1HD2 LEU 24 -1.016 -3.694 4.814 170 2HD2 LEU 24 2HD2 LEU 24 -1.211 -2.389 5.996 171 3HD2 LEU 24 3HD2 LEU 24 -2.639 -3.253 5.383 172 H ARG 25 H ARG 25 -2.561 -3.238 -0.146 173 HA ARG 25 HA ARG 25 -3.277 -6.031 -0.140 174 1HB ARG 25 1HB ARG 25 -3.923 -3.730 -1.741 175 2HB ARG 25 2HB ARG 25 -3.253 -4.931 -2.840 176 1HG ARG 25 1HG ARG 25 -4.895 -6.601 -1.575 177 2HG ARG 25 2HG ARG 25 -5.693 -5.105 -1.063 178 1HD ARG 25 1HD ARG 25 -5.299 -4.695 -3.799 179 2HD ARG 25 2HD ARG 25 -5.573 -6.449 -3.710 180 HE ARG 25 HE ARG 25 -7.551 -5.130 -2.159 181 1HH1 ARG 25 2HH2 ARG 25 -6.706 -5.391 -5.534 182 2HH1 ARG 25 1HH2 ARG 25 -8.335 -5.161 -6.095 183 1HH2 ARG 25 2HH1 ARG 25 -9.605 -4.671 -2.902 184 2HH2 ARG 25 1HH1 ARG 25 -9.952 -4.769 -4.601 185 H HIS 26 H HIS 26 -0.634 -4.269 -1.709 186 HA HIS 26 HA HIS 26 0.411 -6.568 -3.095 187 1HB HIS 26 1HB HIS 26 0.826 -3.894 -3.292 188 2HB HIS 26 2HB HIS 26 2.221 -4.318 -2.318 189 HD1 HIS 26 1HD HIS 26 4.270 -4.762 -3.933 190 HE1 HIS 26 1HE HIS 26 2.212 -6.422 -7.263 191 H TYR 27 H TYR 27 0.806 -5.378 0.167 192 HA TYR 27 HA TYR 27 3.043 -6.907 1.001 193 1HB TYR 27 1HB TYR 27 1.435 -4.894 2.078 194 2HB TYR 27 2HB TYR 27 0.998 -6.254 3.052 195 HD1 TYR 27 1HD TYR 27 3.802 -4.154 1.846 196 HD2 TYR 27 2HD TYR 27 2.454 -7.057 4.705 197 HE1 TYR 27 1HE TYR 27 5.853 -3.771 3.213 198 HE2 TYR 27 2HE TYR 27 4.567 -6.779 6.013 199 HH TYR 27 HH TYR 27 7.349 -5.467 4.979 200 H LEU 28 H LEU 28 -0.452 -7.391 1.400 201 HA LEU 28 HA LEU 28 -0.428 -9.979 2.594 202 1HB LEU 28 1HB LEU 28 -2.489 -8.904 2.611 203 2HB LEU 28 2HB LEU 28 -2.352 -8.353 0.961 204 HG LEU 28 HG LEU 28 -2.777 -10.674 0.128 205 1HD1 LEU 28 1HD1 LEU 28 -4.083 -11.989 2.174 206 2HD1 LEU 28 2HD1 LEU 28 -2.466 -12.379 1.587 207 3HD1 LEU 28 3HD1 LEU 28 -2.668 -11.347 3.010 208 1HD2 LEU 28 1HD2 LEU 28 -5.133 -10.610 0.499 209 2HD2 LEU 28 2HD2 LEU 28 -4.924 -9.590 1.940 210 3HD2 LEU 28 3HD2 LEU 28 -4.516 -8.963 0.319 211 H ASN 29 H ASN 29 -0.404 -9.064 -0.889 212 HA ASN 29 HA ASN 29 -0.158 -11.861 -1.699 213 1HB ASN 29 1HB ASN 29 -0.650 -9.284 -2.963 214 2HB ASN 29 2HB ASN 29 0.670 -10.083 -3.808 215 1HD2 ASN 29 1HD2 ASN 29 -1.960 -9.544 -4.895 216 2HD2 ASN 29 2HD2 ASN 29 -2.606 -11.163 -5.236 217 H LEU 30 H LEU 30 2.143 -9.667 -0.479 218 HA LEU 30 HA LEU 30 4.461 -10.880 -1.824 219 1HB LEU 30 1HB LEU 30 4.830 -8.661 -1.539 220 2HB LEU 30 2HB LEU 30 3.894 -8.531 -0.088 221 HG LEU 30 HG LEU 30 6.392 -10.056 0.340 222 1HD1 LEU 30 1HD1 LEU 30 7.797 -8.047 0.341 223 2HD1 LEU 30 2HD1 LEU 30 7.243 -8.486 -1.280 224 3HD1 LEU 30 3HD1 LEU 30 6.470 -7.128 -0.441 225 1HD2 LEU 30 1HD2 LEU 30 5.397 -7.551 1.749 226 2HD2 LEU 30 2HD2 LEU 30 4.686 -9.110 2.071 227 3HD2 LEU 30 3HD2 LEU 30 6.395 -8.883 2.391 228 H VAL 31 H VAL 31 2.912 -10.925 1.371 229 HA VAL 31 HA VAL 31 4.739 -13.131 2.249 230 HB VAL 31 HB VAL 31 2.995 -11.116 3.642 231 1HG1 VAL 31 1HG1 VAL 31 4.035 -13.648 4.957 232 2HG1 VAL 31 2HG1 VAL 31 3.567 -12.179 5.841 233 3HG1 VAL 31 3HG1 VAL 31 2.363 -13.049 4.898 234 1HG2 VAL 31 1HG2 VAL 31 5.673 -11.165 3.007 235 2HG2 VAL 31 2HG2 VAL 31 4.974 -10.259 4.365 236 3HG2 VAL 31 3HG2 VAL 31 5.713 -11.856 4.626 237 H THR 32 H THR 32 1.661 -12.823 0.840 238 HA THR 32 HA THR 32 -0.127 -14.134 0.583 239 HB THR 32 HB THR 32 1.222 -15.353 -0.850 240 HG1 THR 32 1HG THR 32 -0.177 -16.918 0.996 241 1HG2 THR 32 1HG2 THR 32 3.242 -15.815 0.376 242 2HG2 THR 32 2HG2 THR 32 2.371 -16.849 1.534 243 3HG2 THR 32 3HG2 THR 32 2.558 -17.349 -0.160 244 H ARG 33 H ARG 33 0.482 -13.416 3.286 245 HA ARG 33 HA ARG 33 -1.317 -15.158 4.790 246 1HB ARG 33 1HB ARG 33 1.069 -16.299 4.592 247 2HB ARG 33 2HB ARG 33 1.563 -15.125 5.791 248 1HG ARG 33 1HG ARG 33 -0.979 -16.336 6.590 249 2HG ARG 33 2HG ARG 33 0.138 -17.604 6.100 250 1HD ARG 33 1HD ARG 33 1.855 -16.479 7.664 251 2HD ARG 33 2HD ARG 33 0.509 -15.535 8.303 252 HE ARG 33 HE ARG 33 1.119 -18.335 8.777 253 1HH1 ARG 33 2HH2 ARG 33 -1.613 -16.188 8.572 254 2HH1 ARG 33 1HH2 ARG 33 -2.653 -17.217 9.525 255 1HH2 ARG 33 2HH1 ARG 33 -0.190 -19.601 10.071 256 2HH2 ARG 33 1HH1 ARG 33 -1.831 -19.135 10.368 257 H GLN 34 H GLN 34 -1.338 -12.380 4.296 258 HA GLN 34 HA GLN 34 -1.072 -11.321 7.061 259 1HB GLN 34 1HB GLN 34 0.811 -10.732 5.237 260 2HB GLN 34 2HB GLN 34 -0.317 -9.442 4.840 261 1HG GLN 34 1HG GLN 34 -0.218 -8.526 7.041 262 2HG GLN 34 2HG GLN 34 0.472 -10.003 7.728 263 1HE2 GLN 34 1HE2 GLN 34 1.705 -7.598 8.344 264 2HE2 GLN 34 2HE2 GLN 34 3.256 -7.653 7.503 265 H ARG 35 H ARG 35 -3.238 -11.624 7.353 266 HA ARG 35 HA ARG 35 -5.426 -10.978 5.832 267 1HB ARG 35 1HB ARG 35 -4.956 -10.702 8.817 268 2HB ARG 35 2HB ARG 35 -6.500 -10.229 8.090 269 1HG ARG 35 1HG ARG 35 -6.821 -12.446 7.124 270 2HG ARG 35 2HG ARG 35 -5.285 -13.008 7.795 271 1HD ARG 35 1HD ARG 35 -7.114 -11.750 9.789 272 2HD ARG 35 2HD ARG 35 -7.782 -13.179 8.995 273 HE ARG 35 HE ARG 35 -5.061 -13.572 9.954 274 1HH1 ARG 35 2HH2 ARG 35 -8.415 -13.741 10.935 275 2HH1 ARG 35 1HH2 ARG 35 -8.101 -14.814 12.266 276 1HH2 ARG 35 2HH1 ARG 35 -4.682 -15.003 11.648 277 2HH2 ARG 35 1HH1 ARG 35 -6.001 -15.553 12.627 278 H TYR 36 H TYR 36 -6.170 -9.319 4.819 279 HA TYR 36 HA TYR 36 -4.944 -6.714 5.018 280 1HB TYR 36 1HB TYR 36 -5.688 -7.803 2.922 281 2HB TYR 36 2HB TYR 36 -7.360 -7.700 3.452 282 HD1 TYR 36 1HD TYR 36 -4.362 -5.769 2.377 283 HD2 TYR 36 2HD TYR 36 -8.585 -5.613 3.269 284 HE1 TYR 36 1HE TYR 36 -4.513 -3.497 1.354 285 HE2 TYR 36 2HE TYR 36 -8.698 -3.311 2.286 286 HH TYR 36 HH TYR 36 -5.791 -1.688 0.982 287 1HN NH2 37 NH1 NHE 37 -6.229 -4.632 5.322 288 2HN NH2 37 NH2 NHE 37 -7.510 -4.701 6.524 Start of MODEL 15 1 1H TYR 1 1H TYR 1 14.965 -11.444 7.397 2 2H TYR 1 2H TYR 1 14.490 -12.874 6.742 3 3H TYR 1 3H TYR 1 14.129 -11.432 5.996 4 HA TYR 1 HA TYR 1 12.390 -12.737 7.484 5 1HB TYR 1 1HB TYR 1 14.184 -11.160 9.305 6 2HB TYR 1 2HB TYR 1 12.473 -11.079 9.630 7 HD1 TYR 1 1HD TYR 1 15.381 -12.900 10.420 8 HD2 TYR 1 2HD TYR 1 11.183 -13.498 9.566 9 HE1 TYR 1 1HE TYR 1 15.424 -15.080 11.592 10 HE2 TYR 1 2HE TYR 1 11.252 -15.653 10.728 11 HH TYR 1 HH TYR 1 14.227 -17.108 11.866 12 HA PRO 2 HA PRO 2 10.064 -9.242 6.024 13 1HB PRO 2 1HB PRO 2 7.880 -9.157 7.738 14 2HB PRO 2 2HB PRO 2 8.066 -10.299 6.381 15 1HG PRO 2 1HG PRO 2 8.347 -10.808 9.300 16 2HG PRO 2 2HG PRO 2 7.923 -11.941 7.979 17 1HD PRO 2 1HD PRO 2 10.438 -11.552 9.251 18 2HD PRO 2 2HD PRO 2 10.112 -12.594 7.823 19 H ALA 3 H ALA 3 9.216 -7.115 6.740 20 HA ALA 3 HA ALA 3 10.206 -6.067 9.286 21 1HB ALA 3 1HB ALA 3 12.047 -5.234 8.230 22 2HB ALA 3 2HB ALA 3 11.387 -5.469 6.607 23 3HB ALA 3 3HB ALA 3 10.925 -4.038 7.542 24 H LYS 4 H LYS 4 9.145 -4.048 9.766 25 HA LYS 4 HA LYS 4 6.412 -3.917 9.311 26 1HB LYS 4 1HB LYS 4 6.642 -1.514 10.110 27 2HB LYS 4 2HB LYS 4 7.283 -2.768 11.149 28 1HG LYS 4 1HG LYS 4 8.718 -0.786 11.098 29 2HG LYS 4 2HG LYS 4 9.581 -2.217 10.540 30 1HD LYS 4 1HD LYS 4 9.691 -1.490 8.344 31 2HD LYS 4 2HD LYS 4 8.251 -0.464 8.501 32 1HE LYS 4 1HE LYS 4 9.395 1.235 9.637 33 2HE LYS 4 2HE LYS 4 10.855 0.240 9.849 34 1HZ LYS 4 1HZ LYS 4 10.991 1.825 7.933 35 2HZ LYS 4 2HZ LYS 4 11.166 0.254 7.485 36 3HZ LYS 4 3HZ LYS 4 9.745 1.020 7.221 37 HA PRO 5 HA PRO 5 5.876 -2.214 5.280 38 1HB PRO 5 1HB PRO 5 3.510 -0.808 5.514 39 2HB PRO 5 2HB PRO 5 3.654 -2.577 5.327 40 1HG PRO 5 1HG PRO 5 2.989 -1.014 7.772 41 2HG PRO 5 2HG PRO 5 2.586 -2.708 7.354 42 1HD PRO 5 1HD PRO 5 4.661 -1.782 9.076 43 2HD PRO 5 2HD PRO 5 4.409 -3.458 8.516 44 H GLU 6 H GLU 6 5.624 -0.175 4.050 45 HA GLU 6 HA GLU 6 7.531 1.702 4.929 46 1HB GLU 6 1HB GLU 6 6.502 1.119 2.568 47 2HB GLU 6 2HB GLU 6 5.388 2.430 2.923 48 1HG GLU 6 1HG GLU 6 6.938 4.043 2.667 49 2HG GLU 6 2HG GLU 6 8.196 3.180 3.524 50 H ALA 7 H ALA 7 7.290 3.969 5.435 51 HA ALA 7 HA ALA 7 4.781 4.758 6.756 52 1HB ALA 7 1HB ALA 7 5.710 3.664 8.564 53 2HB ALA 7 2HB ALA 7 7.371 4.188 8.188 54 3HB ALA 7 3HB ALA 7 6.176 5.358 8.812 55 HA PRO 8 HA PRO 8 6.671 8.364 4.707 56 1HB PRO 8 1HB PRO 8 4.358 9.802 4.416 57 2HB PRO 8 2HB PRO 8 4.862 8.494 3.317 58 1HG PRO 8 1HG PRO 8 2.749 8.422 5.451 59 2HG PRO 8 2HG PRO 8 2.830 7.498 3.934 60 1HD PRO 8 1HD PRO 8 3.521 6.564 6.470 61 2HD PRO 8 2HD PRO 8 3.904 5.785 4.905 62 H GLY 9 H GLY 9 7.224 10.409 5.482 63 1HA GLY 9 1HA GLY 9 6.257 11.269 8.164 64 2HA GLY 9 2HA GLY 9 7.972 10.910 7.904 65 H GLU 10 H GLU 10 5.917 13.377 8.137 66 HA GLU 10 HA GLU 10 5.672 15.516 7.462 67 1HB GLU 10 1HB GLU 10 8.152 15.292 8.287 68 2HB GLU 10 2HB GLU 10 8.553 15.634 6.602 69 1HG GLU 10 1HG GLU 10 7.206 17.751 6.757 70 2HG GLU 10 2HG GLU 10 6.786 17.344 8.421 71 H ASP 11 H ASP 11 5.795 13.287 5.311 72 HA ASP 11 HA ASP 11 5.221 14.972 2.938 73 1HB ASP 11 1HB ASP 11 7.641 13.551 3.386 74 2HB ASP 11 2HB ASP 11 6.708 12.469 2.378 75 H ALA 12 H ALA 12 3.745 13.145 4.992 76 HA ALA 12 HA ALA 12 2.637 10.958 3.429 77 1HB ALA 12 1HB ALA 12 2.935 10.930 5.956 78 2HB ALA 12 2HB ALA 12 1.612 12.110 6.056 79 3HB ALA 12 3HB ALA 12 1.310 10.499 5.374 80 H SER 13 H SER 13 2.312 12.563 1.683 81 HA SER 13 HA SER 13 0.238 14.490 1.673 82 1HB SER 13 1HB SER 13 0.846 14.777 -0.497 83 2HB SER 13 2HB SER 13 2.199 13.739 -0.063 84 HG SER 13 HG SER 13 1.211 12.931 -1.917 85 HA PRO 14 HA PRO 14 -3.511 12.190 1.251 86 1HB PRO 14 1HB PRO 14 -4.856 13.249 -0.924 87 2HB PRO 14 2HB PRO 14 -4.740 14.019 0.683 88 1HG PRO 14 1HG PRO 14 -3.294 14.721 -1.841 89 2HG PRO 14 2HG PRO 14 -3.738 15.766 -0.457 90 1HD PRO 14 1HD PRO 14 -1.246 14.598 -1.023 91 2HD PRO 14 2HD PRO 14 -1.676 15.419 0.501 92 H GLU 15 H GLU 15 -1.301 12.212 -1.463 93 HA GLU 15 HA GLU 15 -2.586 9.981 -2.866 94 1HB GLU 15 1HB GLU 15 -0.677 11.966 -3.494 95 2HB GLU 15 2HB GLU 15 0.225 10.447 -3.523 96 1HG GLU 15 1HG GLU 15 -1.346 9.460 -5.077 97 2HG GLU 15 2HG GLU 15 -2.448 10.833 -4.920 98 H GLU 16 H GLU 16 -0.405 10.381 -0.183 99 HA GLU 16 HA GLU 16 0.910 7.850 -0.367 100 1HB GLU 16 1HB GLU 16 1.088 10.138 1.239 101 2HB GLU 16 2HB GLU 16 0.497 8.910 2.353 102 1HG GLU 16 1HG GLU 16 2.912 9.083 2.329 103 2HG GLU 16 2HG GLU 16 2.384 7.477 1.823 104 H LEU 17 H LEU 17 -2.229 8.821 1.025 105 HA LEU 17 HA LEU 17 -2.770 6.362 2.381 106 1HB LEU 17 1HB LEU 17 -4.305 8.716 1.464 107 2HB LEU 17 2HB LEU 17 -5.199 7.217 1.224 108 HG LEU 17 HG LEU 17 -4.648 6.587 3.609 109 1HD1 LEU 17 1HD1 LEU 17 -2.754 8.355 3.797 110 2HD1 LEU 17 2HD1 LEU 17 -4.048 9.535 4.049 111 3HD1 LEU 17 3HD1 LEU 17 -3.846 8.172 5.174 112 1HD2 LEU 17 1HD2 LEU 17 -6.247 9.049 3.962 113 2HD2 LEU 17 2HD2 LEU 17 -6.748 8.079 2.578 114 3HD2 LEU 17 3HD2 LEU 17 -6.686 7.342 4.184 115 H SER 18 H SER 18 -3.209 7.247 -1.036 116 HA SER 18 HA SER 18 -4.301 4.733 -1.905 117 1HB SER 18 1HB SER 18 -2.637 6.622 -3.613 118 2HB SER 18 2HB SER 18 -3.891 5.485 -4.122 119 HG SER 18 HG SER 18 -4.132 8.037 -3.315 120 H ARG 19 H ARG 19 -1.010 5.867 -1.293 121 HA ARG 19 HA ARG 19 0.330 3.638 -2.602 122 1HB ARG 19 1HB ARG 19 2.211 4.720 -2.051 123 2HB ARG 19 2HB ARG 19 1.175 6.042 -1.608 124 1HG ARG 19 1HG ARG 19 2.322 5.950 0.338 125 2HG ARG 19 2HG ARG 19 1.253 4.719 0.827 126 1HD ARG 19 1HD ARG 19 3.059 3.519 1.226 127 2HD ARG 19 2HD ARG 19 3.024 3.187 -0.514 128 HE ARG 19 HE ARG 19 4.350 5.714 0.203 129 1HH1 ARG 19 2HH2 ARG 19 4.844 2.298 -0.500 130 2HH1 ARG 19 1HH2 ARG 19 6.582 2.374 -0.245 131 1HH2 ARG 19 2HH1 ARG 19 6.528 5.839 0.238 132 2HH2 ARG 19 1HH1 ARG 19 7.566 4.426 0.064 133 H TYR 20 H TYR 20 -1.071 4.201 0.579 134 HA TYR 20 HA TYR 20 0.192 1.879 1.784 135 1HB TYR 20 1HB TYR 20 -0.456 4.044 2.957 136 2HB TYR 20 2HB TYR 20 -2.134 3.533 2.841 137 HD1 TYR 20 1HD TYR 20 -3.017 2.538 4.785 138 HD2 TYR 20 2HD TYR 20 1.187 2.073 3.926 139 HE1 TYR 20 1HE TYR 20 -2.690 1.377 6.963 140 HE2 TYR 20 2HE TYR 20 1.504 0.912 6.085 141 HH TYR 20 HH TYR 20 0.530 0.519 8.155 142 H TYR 21 H TYR 21 -3.189 2.708 0.897 143 HA TYR 21 HA TYR 21 -4.390 0.195 1.417 144 1HB TYR 21 1HB TYR 21 -4.947 2.526 -0.408 145 2HB TYR 21 2HB TYR 21 -5.853 1.043 -0.665 146 HD1 TYR 21 1HD TYR 21 -7.014 -0.059 1.360 147 HD2 TYR 21 2HD TYR 21 -5.729 4.055 1.260 148 HE1 TYR 21 1HE TYR 21 -8.660 0.499 3.150 149 HE2 TYR 21 2HE TYR 21 -7.375 4.614 3.045 150 HH TYR 21 HH TYR 21 -9.074 2.253 4.862 151 H ALA 22 H ALA 22 -3.031 1.343 -1.745 152 HA ALA 22 HA ALA 22 -3.456 -1.188 -3.016 153 1HB ALA 22 1HB ALA 22 -2.883 1.292 -3.936 154 2HB ALA 22 2HB ALA 22 -1.263 0.578 -4.009 155 3HB ALA 22 3HB ALA 22 -2.618 -0.174 -4.870 156 H SER 23 H SER 23 -0.647 0.199 -1.226 157 HA SER 23 HA SER 23 1.128 -1.973 -1.673 158 1HB SER 23 1HB SER 23 2.043 0.023 -0.792 159 2HB SER 23 2HB SER 23 0.964 0.001 0.621 160 HG SER 23 HG SER 23 2.658 -2.167 0.151 161 H LEU 24 H LEU 24 -1.332 -1.522 0.933 162 HA LEU 24 HA LEU 24 -0.686 -3.704 2.558 163 1HB LEU 24 1HB LEU 24 -3.288 -2.324 1.869 164 2HB LEU 24 2HB LEU 24 -3.295 -3.708 2.938 165 HG LEU 24 HG LEU 24 -1.650 -1.201 3.492 166 1HD1 LEU 24 1HD1 LEU 24 -3.401 -0.476 4.929 167 2HD1 LEU 24 2HD1 LEU 24 -4.195 -0.891 3.415 168 3HD1 LEU 24 3HD1 LEU 24 -4.279 -2.013 4.788 169 1HD2 LEU 24 1HD2 LEU 24 -0.658 -2.877 4.758 170 2HD2 LEU 24 2HD2 LEU 24 -1.881 -2.253 5.875 171 3HD2 LEU 24 3HD2 LEU 24 -2.176 -3.767 4.995 172 H ARG 25 H ARG 25 -3.014 -3.701 -0.151 173 HA ARG 25 HA ARG 25 -3.423 -6.552 -0.134 174 1HB ARG 25 1HB ARG 25 -4.344 -4.310 -1.673 175 2HB ARG 25 2HB ARG 25 -3.602 -5.390 -2.830 176 1HG ARG 25 1HG ARG 25 -5.364 -6.746 -2.809 177 2HG ARG 25 2HG ARG 25 -5.226 -7.038 -1.078 178 1HD ARG 25 1HD ARG 25 -6.636 -5.181 -0.525 179 2HD ARG 25 2HD ARG 25 -6.514 -4.511 -2.153 180 HE ARG 25 HE ARG 25 -8.038 -6.016 -2.979 181 1HH1 ARG 25 2HH2 ARG 25 -7.379 -6.937 0.331 182 2HH1 ARG 25 1HH2 ARG 25 -8.675 -8.112 0.380 183 1HH2 ARG 25 2HH1 ARG 25 -9.696 -7.460 -2.868 184 2HH2 ARG 25 1HH1 ARG 25 -10.014 -8.341 -1.389 185 H HIS 26 H HIS 26 -1.114 -4.512 -1.926 186 HA HIS 26 HA HIS 26 0.122 -6.661 -3.311 187 1HB HIS 26 1HB HIS 26 0.292 -4.056 -3.608 188 2HB HIS 26 2HB HIS 26 1.668 -4.187 -2.509 189 HD1 HIS 26 1HD HIS 26 1.550 -3.529 -5.840 190 HE1 HIS 26 1HE HIS 26 3.766 -7.148 -6.111 191 H TYR 27 H TYR 27 0.559 -5.509 -0.040 192 HA TYR 27 HA TYR 27 2.943 -6.859 0.721 193 1HB TYR 27 1HB TYR 27 1.145 -4.967 1.863 194 2HB TYR 27 2HB TYR 27 1.024 -6.335 2.904 195 HD1 TYR 27 1HD TYR 27 2.739 -6.829 4.469 196 HD2 TYR 27 2HD TYR 27 3.370 -3.924 1.352 197 HE1 TYR 27 1HE TYR 27 4.915 -6.154 5.521 198 HE2 TYR 27 2HE TYR 27 5.527 -3.252 2.388 199 HH TYR 27 HH TYR 27 7.036 -3.678 4.119 200 H LEU 28 H LEU 28 -0.501 -7.535 1.345 201 HA LEU 28 HA LEU 28 -0.190 -10.110 2.553 202 1HB LEU 28 1HB LEU 28 -2.305 -9.237 2.833 203 2HB LEU 28 2HB LEU 28 -2.376 -8.563 1.215 204 HG LEU 28 HG LEU 28 -2.717 -10.899 0.294 205 1HD1 LEU 28 1HD1 LEU 28 -2.102 -12.517 1.827 206 2HD1 LEU 28 2HD1 LEU 28 -2.642 -11.570 3.233 207 3HD1 LEU 28 3HD1 LEU 28 -3.819 -12.406 2.210 208 1HD2 LEU 28 1HD2 LEU 28 -4.812 -9.906 2.235 209 2HD2 LEU 28 2HD2 LEU 28 -4.503 -9.262 0.599 210 3HD2 LEU 28 3HD2 LEU 28 -5.050 -10.930 0.793 211 H ASN 29 H ASN 29 -0.495 -9.171 -0.922 212 HA ASN 29 HA ASN 29 -0.315 -11.891 -1.829 213 1HB ASN 29 1HB ASN 29 -1.066 -9.601 -3.016 214 2HB ASN 29 2HB ASN 29 0.616 -9.616 -3.570 215 1HD2 ASN 29 1HD2 ASN 29 0.895 -10.776 -5.543 216 2HD2 ASN 29 2HD2 ASN 29 -0.262 -12.016 -6.023 217 H LEU 30 H LEU 30 2.091 -9.874 -0.534 218 HA LEU 30 HA LEU 30 4.362 -11.113 -1.915 219 1HB LEU 30 1HB LEU 30 3.823 -8.579 -0.619 220 2HB LEU 30 2HB LEU 30 5.043 -9.340 0.321 221 HG LEU 30 HG LEU 30 5.871 -9.723 -2.391 222 1HD1 LEU 30 1HD1 LEU 30 6.034 -7.241 -3.043 223 2HD1 LEU 30 2HD1 LEU 30 4.467 -8.043 -3.254 224 3HD1 LEU 30 3HD1 LEU 30 4.735 -6.954 -1.877 225 1HD2 LEU 30 1HD2 LEU 30 7.204 -9.248 -0.199 226 2HD2 LEU 30 2HD2 LEU 30 7.807 -8.672 -1.750 227 3HD2 LEU 30 3HD2 LEU 30 6.996 -7.538 -0.650 228 H VAL 31 H VAL 31 3.425 -10.553 1.508 229 HA VAL 31 HA VAL 31 5.186 -12.686 2.457 230 HB VAL 31 HB VAL 31 2.949 -11.292 3.966 231 1HG1 VAL 31 1HG1 VAL 31 4.611 -13.430 4.837 232 2HG1 VAL 31 2HG1 VAL 31 5.328 -11.999 5.544 233 3HG1 VAL 31 3HG1 VAL 31 3.611 -12.370 5.830 234 1HG2 VAL 31 1HG2 VAL 31 4.446 -9.560 3.137 235 2HG2 VAL 31 2HG2 VAL 31 4.779 -9.801 4.851 236 3HG2 VAL 31 3HG2 VAL 31 5.873 -10.499 3.638 237 H THR 32 H THR 32 1.976 -12.610 1.157 238 HA THR 32 HA THR 32 0.324 -14.119 0.906 239 HB THR 32 HB THR 32 1.892 -14.831 -0.674 240 HG1 THR 32 1HG THR 32 -0.001 -16.315 0.122 241 1HG2 THR 32 1HG2 THR 32 3.881 -15.360 0.526 242 2HG2 THR 32 2HG2 THR 32 3.087 -16.692 1.394 243 3HG2 THR 32 3HG2 THR 32 3.380 -16.794 -0.359 244 H ARG 33 H ARG 33 1.129 -13.609 3.576 245 HA ARG 33 HA ARG 33 -0.425 -15.427 5.210 246 1HB ARG 33 1HB ARG 33 1.656 -16.808 4.688 247 2HB ARG 33 2HB ARG 33 2.613 -15.546 5.460 248 1HG ARG 33 1HG ARG 33 0.562 -16.163 7.342 249 2HG ARG 33 2HG ARG 33 0.962 -17.721 6.641 250 1HD ARG 33 1HD ARG 33 3.212 -17.592 7.348 251 2HD ARG 33 2HD ARG 33 3.160 -15.826 7.542 252 HE ARG 33 HE ARG 33 1.326 -16.580 9.364 253 1HH1 ARG 33 2HH2 ARG 33 4.648 -17.444 8.900 254 2HH1 ARG 33 1HH2 ARG 33 4.977 -17.720 10.584 255 1HH2 ARG 33 2HH1 ARG 33 1.674 -17.008 11.528 256 2HH2 ARG 33 1HH1 ARG 33 3.273 -17.461 12.058 257 H GLN 34 H GLN 34 -0.695 -12.744 4.970 258 HA GLN 34 HA GLN 34 0.486 -11.620 7.486 259 1HB GLN 34 1HB GLN 34 1.073 -10.201 5.713 260 2HB GLN 34 2HB GLN 34 -0.531 -10.255 4.984 261 1HG GLN 34 1HG GLN 34 -0.514 -9.227 7.794 262 2HG GLN 34 2HG GLN 34 0.437 -8.271 6.671 263 1HE2 GLN 34 1HE2 GLN 34 -2.929 -9.641 7.049 264 2HE2 GLN 34 2HE2 GLN 34 -3.609 -8.289 6.155 265 H ARG 35 H ARG 35 -0.817 -11.839 9.183 266 HA ARG 35 HA ARG 35 -3.617 -11.015 8.925 267 1HB ARG 35 1HB ARG 35 -3.830 -13.365 8.545 268 2HB ARG 35 2HB ARG 35 -2.774 -13.784 9.884 269 1HG ARG 35 1HG ARG 35 -5.277 -12.183 10.447 270 2HG ARG 35 2HG ARG 35 -5.435 -13.889 10.081 271 1HD ARG 35 1HD ARG 35 -3.350 -13.111 12.137 272 2HD ARG 35 2HD ARG 35 -5.046 -13.005 12.599 273 HE ARG 35 HE ARG 35 -3.493 -15.422 12.139 274 1HH1 ARG 35 2HH2 ARG 35 -6.717 -14.089 12.233 275 2HH1 ARG 35 1HH2 ARG 35 -7.516 -15.631 12.328 276 1HH2 ARG 35 2HH1 ARG 35 -4.506 -17.402 12.431 277 2HH2 ARG 35 1HH1 ARG 35 -6.230 -17.477 12.628 278 H TYR 36 H TYR 36 -4.462 -10.222 10.814 279 HA TYR 36 HA TYR 36 -2.589 -9.577 13.009 280 1HB TYR 36 1HB TYR 36 -4.787 -8.206 11.637 281 2HB TYR 36 2HB TYR 36 -5.083 -8.260 13.360 282 HD1 TYR 36 1HD TYR 36 -3.294 -6.567 10.759 283 HD2 TYR 36 2HD TYR 36 -3.144 -7.603 14.942 284 HE1 TYR 36 1HE TYR 36 -1.672 -4.706 11.170 285 HE2 TYR 36 2HE TYR 36 -1.530 -5.753 15.347 286 HH TYR 36 HH TYR 36 -0.134 -4.190 14.311 287 1HN NH2 37 NH1 NHE 37 -2.561 -11.264 14.523 288 2HN NH2 37 NH2 NHE 37 -4.080 -11.875 15.199 Start of MODEL 16 1 1H TYR 1 1H TYR 1 16.317 -1.328 -2.181 2 2H TYR 1 2H TYR 1 14.682 -1.168 -2.072 3 3H TYR 1 3H TYR 1 15.637 -0.730 -0.802 4 HA TYR 1 HA TYR 1 14.782 -3.356 -1.630 5 1HB TYR 1 1HB TYR 1 17.585 -2.668 -0.761 6 2HB TYR 1 2HB TYR 1 16.876 -4.198 -0.273 7 HD1 TYR 1 1HD TYR 1 17.774 -2.201 -3.353 8 HD2 TYR 1 2HD TYR 1 16.742 -6.056 -1.668 9 HE1 TYR 1 1HE TYR 1 18.387 -3.305 -5.481 10 HE2 TYR 1 2HE TYR 1 17.384 -7.136 -3.812 11 HH TYR 1 HH TYR 1 19.207 -5.666 -6.150 12 HA PRO 2 HA PRO 2 13.475 -2.049 2.636 13 1HB PRO 2 1HB PRO 2 10.768 -1.726 2.267 14 2HB PRO 2 2HB PRO 2 11.969 -0.412 2.074 15 1HG PRO 2 1HG PRO 2 10.526 -1.955 -0.051 16 2HG PRO 2 2HG PRO 2 11.132 -0.269 -0.072 17 1HD PRO 2 1HD PRO 2 12.387 -2.574 -1.195 18 2HD PRO 2 2HD PRO 2 13.081 -0.932 -1.007 19 H ALA 3 H ALA 3 12.013 -3.287 4.034 20 HA ALA 3 HA ALA 3 11.050 -5.918 3.096 21 1HB ALA 3 1HB ALA 3 12.581 -6.946 4.973 22 2HB ALA 3 2HB ALA 3 13.262 -6.566 3.393 23 3HB ALA 3 3HB ALA 3 13.534 -5.471 4.767 24 H LYS 4 H LYS 4 9.502 -3.812 4.011 25 HA LYS 4 HA LYS 4 8.025 -4.974 6.136 26 1HB LYS 4 1HB LYS 4 8.295 -3.033 7.772 27 2HB LYS 4 2HB LYS 4 9.608 -4.171 7.670 28 1HG LYS 4 1HG LYS 4 10.583 -2.053 7.853 29 2HG LYS 4 2HG LYS 4 10.876 -2.530 6.196 30 1HD LYS 4 1HD LYS 4 9.567 -0.828 5.332 31 2HD LYS 4 2HD LYS 4 8.357 -0.990 6.599 32 1HE LYS 4 1HE LYS 4 9.089 0.942 7.384 33 2HE LYS 4 2HE LYS 4 10.357 -0.025 8.123 34 1HZ LYS 4 1HZ LYS 4 11.759 0.493 6.174 35 2HZ LYS 4 2HZ LYS 4 10.554 1.396 5.518 36 3HZ LYS 4 3HZ LYS 4 11.259 1.867 6.920 37 HA PRO 5 HA PRO 5 5.017 -2.290 4.192 38 1HB PRO 5 1HB PRO 5 3.076 -2.043 6.120 39 2HB PRO 5 2HB PRO 5 3.338 -3.507 5.135 40 1HG PRO 5 1HG PRO 5 4.098 -3.006 7.990 41 2HG PRO 5 2HG PRO 5 3.627 -4.536 7.193 42 1HD PRO 5 1HD PRO 5 6.244 -3.670 7.777 43 2HD PRO 5 2HD PRO 5 5.816 -5.007 6.675 44 H GLU 6 H GLU 6 6.549 -0.596 4.097 45 HA GLU 6 HA GLU 6 7.044 1.335 6.084 46 1HB GLU 6 1HB GLU 6 8.113 1.002 3.718 47 2HB GLU 6 2HB GLU 6 6.814 2.036 3.134 48 1HG GLU 6 1HG GLU 6 8.126 3.216 5.503 49 2HG GLU 6 2HG GLU 6 9.314 2.773 4.295 50 H ALA 7 H ALA 7 6.229 3.522 6.358 51 HA ALA 7 HA ALA 7 3.530 4.047 5.422 52 1HB ALA 7 1HB ALA 7 3.131 4.575 8.077 53 2HB ALA 7 2HB ALA 7 2.623 3.078 7.263 54 3HB ALA 7 3HB ALA 7 4.138 3.116 8.190 55 HA PRO 8 HA PRO 8 5.590 8.027 5.668 56 1HB PRO 8 1HB PRO 8 3.425 9.632 5.148 57 2HB PRO 8 2HB PRO 8 4.395 8.813 3.889 58 1HG PRO 8 1HG PRO 8 1.660 8.136 4.869 59 2HG PRO 8 2HG PRO 8 2.425 7.770 3.296 60 1HD PRO 8 1HD PRO 8 2.114 6.008 5.507 61 2HD PRO 8 2HD PRO 8 3.102 5.718 4.047 62 H GLY 9 H GLY 9 5.867 9.461 7.289 63 1HA GLY 9 1HA GLY 9 4.536 9.119 9.851 64 2HA GLY 9 2HA GLY 9 5.795 10.296 9.447 65 H GLU 10 H GLU 10 4.685 11.967 10.581 66 HA GLU 10 HA GLU 10 1.994 12.775 10.047 67 1HB GLU 10 1HB GLU 10 2.537 14.722 11.398 68 2HB GLU 10 2HB GLU 10 3.132 13.248 12.144 69 1HG GLU 10 1HG GLU 10 5.423 13.722 11.425 70 2HG GLU 10 2HG GLU 10 4.885 15.134 10.519 71 H ASP 11 H ASP 11 3.781 12.602 7.602 72 HA ASP 11 HA ASP 11 3.229 15.209 6.359 73 1HB ASP 11 1HB ASP 11 5.664 15.030 7.397 74 2HB ASP 11 2HB ASP 11 6.002 14.052 5.993 75 H ALA 12 H ALA 12 1.628 14.031 5.265 76 HA ALA 12 HA ALA 12 2.399 13.029 2.696 77 1HB ALA 12 1HB ALA 12 2.769 10.911 3.467 78 2HB ALA 12 2HB ALA 12 1.613 11.050 4.828 79 3HB ALA 12 3HB ALA 12 1.023 10.800 3.182 80 H SER 13 H SER 13 0.855 13.713 1.378 81 HA SER 13 HA SER 13 -1.607 14.858 2.296 82 1HB SER 13 1HB SER 13 -1.768 15.668 0.178 83 2HB SER 13 2HB SER 13 -0.084 15.182 0.079 84 HG SER 13 HG SER 13 -1.349 14.418 -1.682 85 HA PRO 14 HA PRO 14 -4.423 11.450 2.153 86 1HB PRO 14 1HB PRO 14 -6.586 12.255 0.617 87 2HB PRO 14 2HB PRO 14 -6.271 12.773 2.297 88 1HG PRO 14 1HG PRO 14 -5.858 14.289 -0.242 89 2HG PRO 14 2HG PRO 14 -6.240 14.901 1.392 90 1HD PRO 14 1HD PRO 14 -3.729 14.857 0.127 91 2HD PRO 14 2HD PRO 14 -3.998 15.161 1.868 92 H GLU 15 H GLU 15 -3.057 12.560 -0.829 93 HA GLU 15 HA GLU 15 -4.006 10.383 -2.501 94 1HB GLU 15 1HB GLU 15 -2.653 12.823 -2.949 95 2HB GLU 15 2HB GLU 15 -1.418 11.606 -3.218 96 1HG GLU 15 1HG GLU 15 -3.497 10.484 -4.621 97 2HG GLU 15 2HG GLU 15 -3.977 12.175 -4.683 98 H GLU 16 H GLU 16 -1.149 10.986 -0.424 99 HA GLU 16 HA GLU 16 0.238 8.629 -1.302 100 1HB GLU 16 1HB GLU 16 0.954 10.840 0.221 101 2HB GLU 16 2HB GLU 16 0.828 9.565 1.445 102 1HG GLU 16 1HG GLU 16 2.664 8.446 0.692 103 2HG GLU 16 2HG GLU 16 2.285 8.725 -0.999 104 H LEU 17 H LEU 17 -2.220 9.167 1.196 105 HA LEU 17 HA LEU 17 -1.949 6.629 2.464 106 1HB LEU 17 1HB LEU 17 -3.363 8.671 3.129 107 2HB LEU 17 2HB LEU 17 -4.584 8.094 2.012 108 HG LEU 17 HG LEU 17 -4.907 7.580 4.444 109 1HD1 LEU 17 1HD1 LEU 17 -5.811 5.376 4.188 110 2HD1 LEU 17 2HD1 LEU 17 -6.045 6.240 2.656 111 3HD1 LEU 17 3HD1 LEU 17 -4.763 5.024 2.810 112 1HD2 LEU 17 1HD2 LEU 17 -2.819 5.403 4.168 113 2HD2 LEU 17 2HD2 LEU 17 -2.431 7.003 4.828 114 3HD2 LEU 17 3HD2 LEU 17 -3.643 5.979 5.630 115 H SER 18 H SER 18 -3.690 7.551 -0.509 116 HA SER 18 HA SER 18 -4.799 4.931 -1.013 117 1HB SER 18 1HB SER 18 -5.511 7.170 -2.077 118 2HB SER 18 2HB SER 18 -4.120 6.945 -3.170 119 HG SER 18 HG SER 18 -5.080 4.717 -3.420 120 H ARG 19 H ARG 19 -1.578 6.184 -1.370 121 HA ARG 19 HA ARG 19 -0.646 4.126 -3.241 122 1HB ARG 19 1HB ARG 19 1.232 5.367 -3.336 123 2HB ARG 19 2HB ARG 19 0.311 6.576 -2.501 124 1HG ARG 19 1HG ARG 19 2.122 6.627 -1.196 125 2HG ARG 19 2HG ARG 19 1.333 5.369 -0.293 126 1HD ARG 19 1HD ARG 19 2.895 3.873 -0.704 127 2HD ARG 19 2HD ARG 19 2.938 4.231 -2.442 128 HE ARG 19 HE ARG 19 4.127 6.419 -1.106 129 1HH1 ARG 19 2HH2 ARG 19 4.877 3.060 -1.509 130 2HH1 ARG 19 1HH2 ARG 19 6.604 3.298 -1.439 131 1HH2 ARG 19 2HH1 ARG 19 6.335 6.735 -0.994 132 2HH2 ARG 19 1HH1 ARG 19 7.410 5.391 -1.208 133 H TYR 20 H TYR 20 -0.980 4.533 0.231 134 HA TYR 20 HA TYR 20 0.786 2.349 0.919 135 1HB TYR 20 1HB TYR 20 0.428 4.287 2.416 136 2HB TYR 20 2HB TYR 20 -1.273 3.847 2.584 137 HD1 TYR 20 1HD TYR 20 1.790 1.610 2.704 138 HD2 TYR 20 2HD TYR 20 -1.545 3.318 4.856 139 HE1 TYR 20 1HE TYR 20 2.289 0.159 4.609 140 HE2 TYR 20 2HE TYR 20 -1.002 1.862 6.804 141 HH TYR 20 HH TYR 20 1.624 -0.540 6.625 142 H TYR 21 H TYR 21 -2.769 2.758 1.120 143 HA TYR 21 HA TYR 21 -3.521 0.199 1.919 144 1HB TYR 21 1HB TYR 21 -4.766 2.532 0.889 145 2HB TYR 21 2HB TYR 21 -5.290 1.251 -0.171 146 HD1 TYR 21 1HD TYR 21 -6.837 -0.459 0.597 147 HD2 TYR 21 2HD TYR 21 -5.238 2.471 3.330 148 HE1 TYR 21 1HE TYR 21 -8.595 -1.046 2.249 149 HE2 TYR 21 2HE TYR 21 -6.999 1.868 4.997 150 HH TYR 21 HH TYR 21 -9.614 -0.416 4.262 151 H ALA 22 H ALA 22 -2.849 1.283 -1.400 152 HA ALA 22 HA ALA 22 -3.357 -1.197 -2.732 153 1HB ALA 22 1HB ALA 22 -3.222 1.132 -3.749 154 2HB ALA 22 2HB ALA 22 -1.459 1.045 -3.575 155 3HB ALA 22 3HB ALA 22 -2.313 -0.119 -4.615 156 H SER 23 H SER 23 -0.267 0.307 -1.597 157 HA SER 23 HA SER 23 1.427 -1.868 -2.275 158 1HB SER 23 1HB SER 23 1.842 0.640 -1.245 159 2HB SER 23 2HB SER 23 2.136 -0.347 0.188 160 HG SER 23 HG SER 23 3.433 -0.315 -2.304 161 H LEU 24 H LEU 24 -0.466 -1.269 0.682 162 HA LEU 24 HA LEU 24 0.442 -3.434 2.260 163 1HB LEU 24 1HB LEU 24 -2.033 -1.702 2.205 164 2HB LEU 24 2HB LEU 24 -2.051 -3.160 3.185 165 HG LEU 24 HG LEU 24 -0.050 -0.917 3.457 166 1HD1 LEU 24 1HD1 LEU 24 -2.668 -1.601 4.797 167 2HD1 LEU 24 2HD1 LEU 24 -1.415 -0.818 5.751 168 3HD1 LEU 24 3HD1 LEU 24 -2.017 -0.030 4.285 169 1HD2 LEU 24 1HD2 LEU 24 0.008 -3.673 4.446 170 2HD2 LEU 24 2HD2 LEU 24 1.221 -2.387 4.549 171 3HD2 LEU 24 3HD2 LEU 24 -0.035 -2.532 5.789 172 H ARG 25 H ARG 25 -2.493 -3.214 0.171 173 HA ARG 25 HA ARG 25 -3.239 -5.954 0.568 174 1HB ARG 25 1HB ARG 25 -4.531 -3.935 -0.611 175 2HB ARG 25 2HB ARG 25 -3.725 -4.549 -2.065 176 1HG ARG 25 1HG ARG 25 -4.614 -6.902 -1.189 177 2HG ARG 25 2HG ARG 25 -5.726 -5.922 -0.236 178 1HD ARG 25 1HD ARG 25 -6.871 -5.152 -2.113 179 2HD ARG 25 2HD ARG 25 -5.468 -5.347 -3.190 180 HE ARG 25 HE ARG 25 -6.024 -7.915 -2.395 181 1HH1 ARG 25 2HH2 ARG 25 -7.942 -5.483 -4.022 182 2HH1 ARG 25 1HH2 ARG 25 -8.866 -6.648 -4.928 183 1HH2 ARG 25 2HH1 ARG 25 -7.080 -9.366 -3.699 184 2HH2 ARG 25 1HH1 ARG 25 -8.377 -8.835 -4.732 185 H HIS 26 H HIS 26 -1.072 -4.442 -1.830 186 HA HIS 26 HA HIS 26 -0.439 -6.880 -3.178 187 1HB HIS 26 1HB HIS 26 -0.018 -4.354 -3.801 188 2HB HIS 26 2HB HIS 26 1.531 -4.603 -2.997 189 HD1 HIS 26 1HD HIS 26 1.290 -4.022 -6.145 190 HE1 HIS 26 1HE HIS 26 2.016 -8.170 -6.775 191 H TYR 27 H TYR 27 0.908 -5.378 -0.271 192 HA TYR 27 HA TYR 27 3.140 -7.032 0.208 193 1HB TYR 27 1HB TYR 27 1.798 -4.881 1.492 194 2HB TYR 27 2HB TYR 27 1.771 -6.166 2.662 195 HD1 TYR 27 1HD TYR 27 3.839 -3.877 0.678 196 HD2 TYR 27 2HD TYR 27 3.866 -7.062 3.570 197 HE1 TYR 27 1HE TYR 27 6.279 -3.494 1.093 198 HE2 TYR 27 2HE TYR 27 6.275 -6.665 4.015 199 HH TYR 27 HH TYR 27 8.102 -5.589 3.327 200 H LEU 28 H LEU 28 -0.240 -7.340 1.278 201 HA LEU 28 HA LEU 28 -0.022 -9.738 2.808 202 1HB LEU 28 1HB LEU 28 -2.068 -8.731 3.039 203 2HB LEU 28 2HB LEU 28 -2.176 -8.272 1.349 204 HG LEU 28 HG LEU 28 -2.656 -10.724 0.785 205 1HD1 LEU 28 1HD1 LEU 28 -3.210 -10.925 3.761 206 2HD1 LEU 28 2HD1 LEU 28 -3.488 -12.168 2.522 207 3HD1 LEU 28 3HD1 LEU 28 -1.836 -11.710 2.952 208 1HD2 LEU 28 1HD2 LEU 28 -4.416 -9.238 0.630 209 2HD2 LEU 28 2HD2 LEU 28 -4.996 -10.522 1.689 210 3HD2 LEU 28 3HD2 LEU 28 -4.496 -8.966 2.388 211 H ASN 29 H ASN 29 -0.487 -9.339 -0.746 212 HA ASN 29 HA ASN 29 -0.471 -12.201 -1.222 213 1HB ASN 29 1HB ASN 29 -0.980 -9.849 -2.746 214 2HB ASN 29 2HB ASN 29 0.394 -10.627 -3.521 215 1HD2 ASN 29 1HD2 ASN 29 -2.963 -10.544 -3.511 216 2HD2 ASN 29 2HD2 ASN 29 -3.156 -12.157 -4.228 217 H LEU 30 H LEU 30 2.053 -10.033 -0.468 218 HA LEU 30 HA LEU 30 4.164 -11.575 -1.795 219 1HB LEU 30 1HB LEU 30 3.807 -8.860 -0.919 220 2HB LEU 30 2HB LEU 30 5.054 -9.502 0.104 221 HG LEU 30 HG LEU 30 5.681 -10.387 -2.558 222 1HD1 LEU 30 1HD1 LEU 30 5.193 -7.398 -2.555 223 2HD1 LEU 30 2HD1 LEU 30 5.638 -8.466 -3.910 224 3HD1 LEU 30 3HD1 LEU 30 4.020 -8.552 -3.208 225 1HD2 LEU 30 1HD2 LEU 30 7.204 -9.689 -0.605 226 2HD2 LEU 30 2HD2 LEU 30 7.696 -9.290 -2.240 227 3HD2 LEU 30 3HD2 LEU 30 6.987 -8.039 -1.188 228 H VAL 31 H VAL 31 3.493 -10.563 1.574 229 HA VAL 31 HA VAL 31 5.229 -12.654 2.696 230 HB VAL 31 HB VAL 31 3.364 -10.577 3.853 231 1HG1 VAL 31 1HG1 VAL 31 4.241 -11.256 6.147 232 2HG1 VAL 31 2HG1 VAL 31 3.022 -12.319 5.452 233 3HG1 VAL 31 3HG1 VAL 31 4.731 -12.796 5.415 234 1HG2 VAL 31 1HG2 VAL 31 6.280 -11.016 4.541 235 2HG2 VAL 31 2HG2 VAL 31 5.857 -10.233 3.013 236 3HG2 VAL 31 3HG2 VAL 31 5.330 -9.513 4.539 237 H THR 32 H THR 32 1.960 -12.597 1.554 238 HA THR 32 HA THR 32 0.213 -14.014 1.657 239 HB THR 32 HB THR 32 1.621 -15.072 0.099 240 HG1 THR 32 1HG THR 32 0.797 -17.196 0.341 241 1HG2 THR 32 1HG2 THR 32 2.816 -16.622 2.411 242 2HG2 THR 32 2HG2 THR 32 2.925 -17.146 0.710 243 3HG2 THR 32 3HG2 THR 32 3.640 -15.615 1.205 244 H ARG 33 H ARG 33 1.146 -13.119 4.170 245 HA ARG 33 HA ARG 33 -0.359 -14.835 5.973 246 1HB ARG 33 1HB ARG 33 2.144 -15.809 5.559 247 2HB ARG 33 2HB ARG 33 2.544 -14.596 6.762 248 1HG ARG 33 1HG ARG 33 0.290 -15.713 7.895 249 2HG ARG 33 2HG ARG 33 0.854 -17.090 6.957 250 1HD ARG 33 1HD ARG 33 2.629 -17.458 8.356 251 2HD ARG 33 2HD ARG 33 2.962 -15.728 8.548 252 HE ARG 33 HE ARG 33 0.502 -16.600 9.844 253 1HH1 ARG 33 2HH2 ARG 33 3.882 -16.125 10.331 254 2HH1 ARG 33 1HH2 ARG 33 3.740 -15.764 12.045 255 1HH2 ARG 33 2HH1 ARG 33 0.288 -16.154 12.019 256 2HH2 ARG 33 1HH1 ARG 33 1.685 -15.844 12.992 257 H GLN 34 H GLN 34 -0.633 -12.089 5.348 258 HA GLN 34 HA GLN 34 -0.041 -10.863 7.981 259 1HB GLN 34 1HB GLN 34 1.389 -10.146 5.744 260 2HB GLN 34 2HB GLN 34 0.037 -9.040 5.600 261 1HG GLN 34 1HG GLN 34 0.867 -7.714 7.252 262 2HG GLN 34 2HG GLN 34 1.040 -9.067 8.371 263 1HE2 GLN 34 1HE2 GLN 34 2.697 -7.509 5.526 264 2HE2 GLN 34 2HE2 GLN 34 4.280 -8.043 6.124 265 H ARG 35 H ARG 35 -1.396 -8.908 8.363 266 HA ARG 35 HA ARG 35 -4.162 -9.474 8.115 267 1HB ARG 35 1HB ARG 35 -4.493 -7.320 9.153 268 2HB ARG 35 2HB ARG 35 -3.098 -8.091 9.885 269 1HG ARG 35 1HG ARG 35 -2.003 -6.132 9.525 270 2HG ARG 35 2HG ARG 35 -1.887 -6.622 7.841 271 1HD ARG 35 1HD ARG 35 -2.783 -4.429 7.795 272 2HD ARG 35 2HD ARG 35 -4.151 -5.503 7.475 273 HE ARG 35 HE ARG 35 -3.754 -4.853 10.296 274 1HH1 ARG 35 2HH2 ARG 35 -5.648 -3.988 7.449 275 2HH1 ARG 35 1HH2 ARG 35 -6.496 -2.725 8.296 276 1HH2 ARG 35 2HH1 ARG 35 -5.085 -3.522 11.389 277 2HH2 ARG 35 1HH1 ARG 35 -6.266 -2.541 10.577 278 H TYR 36 H TYR 36 -5.817 -8.226 7.085 279 HA TYR 36 HA TYR 36 -5.232 -7.704 4.273 280 1HB TYR 36 1HB TYR 36 -7.465 -8.612 5.772 281 2HB TYR 36 2HB TYR 36 -7.963 -7.088 5.084 282 HD1 TYR 36 1HD TYR 36 -6.867 -10.552 4.373 283 HD2 TYR 36 2HD TYR 36 -8.167 -6.824 2.638 284 HE1 TYR 36 1HE TYR 36 -7.222 -11.689 2.192 285 HE2 TYR 36 2HE TYR 36 -8.481 -7.962 0.437 286 HH TYR 36 HH TYR 36 -7.723 -11.420 -0.025 287 1HN NH2 37 NH1 NHE 37 -4.753 -5.701 3.385 288 2HN NH2 37 NH2 NHE 37 -5.168 -4.191 4.198 Start of MODEL 17 1 1H TYR 1 1H TYR 1 12.323 -13.770 10.156 2 2H TYR 1 2H TYR 1 10.890 -14.237 9.473 3 3H TYR 1 3H TYR 1 11.593 -12.828 9.006 4 HA TYR 1 HA TYR 1 10.191 -13.412 11.482 5 1HB TYR 1 1HB TYR 1 12.493 -11.525 11.075 6 2HB TYR 1 2HB TYR 1 11.176 -10.990 12.083 7 HD1 TYR 1 1HD TYR 1 14.282 -12.511 12.281 8 HD2 TYR 1 2HD TYR 1 10.261 -13.011 13.789 9 HE1 TYR 1 1HE TYR 1 15.149 -13.761 14.243 10 HE2 TYR 1 2HE TYR 1 11.142 -14.260 15.724 11 HH TYR 1 HH TYR 1 14.627 -14.731 16.283 12 HA PRO 2 HA PRO 2 7.239 -10.702 9.509 13 1HB PRO 2 1HB PRO 2 6.121 -9.350 11.675 14 2HB PRO 2 2HB PRO 2 5.710 -11.017 11.190 15 1HG PRO 2 1HG PRO 2 7.368 -10.094 13.484 16 2HG PRO 2 2HG PRO 2 6.445 -11.612 13.282 17 1HD PRO 2 1HD PRO 2 9.238 -11.190 12.942 18 2HD PRO 2 2HD PRO 2 8.332 -12.687 12.567 19 H ALA 3 H ALA 3 6.611 -8.329 9.406 20 HA ALA 3 HA ALA 3 8.629 -6.398 10.220 21 1HB ALA 3 1HB ALA 3 9.769 -6.514 8.267 22 2HB ALA 3 2HB ALA 3 8.550 -7.534 7.483 23 3HB ALA 3 3HB ALA 3 8.357 -5.773 7.496 24 H LYS 4 H LYS 4 7.917 -4.212 9.412 25 HA LYS 4 HA LYS 4 4.985 -3.987 9.756 26 1HB LYS 4 1HB LYS 4 5.380 -1.751 10.593 27 2HB LYS 4 2HB LYS 4 6.352 -2.918 11.456 28 1HG LYS 4 1HG LYS 4 7.662 -0.966 11.143 29 2HG LYS 4 2HG LYS 4 8.361 -2.211 10.107 30 1HD LYS 4 1HD LYS 4 7.773 -1.113 8.166 31 2HD LYS 4 2HD LYS 4 6.286 -0.497 8.861 32 1HE LYS 4 1HE LYS 4 7.099 1.469 9.260 33 2HE LYS 4 2HE LYS 4 8.457 0.807 10.187 34 1HZ LYS 4 1HZ LYS 4 8.539 1.970 7.671 35 2HZ LYS 4 2HZ LYS 4 9.774 1.271 8.478 36 3HZ LYS 4 3HZ LYS 4 8.856 0.382 7.434 37 HA PRO 5 HA PRO 5 4.602 -2.524 5.574 38 1HB PRO 5 1HB PRO 5 2.424 -0.859 5.763 39 2HB PRO 5 2HB PRO 5 2.339 -2.636 5.777 40 1HG PRO 5 1HG PRO 5 2.109 -0.731 8.094 41 2HG PRO 5 2HG PRO 5 1.340 -2.336 7.856 42 1HD PRO 5 1HD PRO 5 3.607 -1.681 9.386 43 2HD PRO 5 2HD PRO 5 3.087 -3.335 8.939 44 H GLU 6 H GLU 6 5.612 -0.992 4.380 45 HA GLU 6 HA GLU 6 7.099 1.069 5.563 46 1HB GLU 6 1HB GLU 6 7.233 -0.118 3.236 47 2HB GLU 6 2HB GLU 6 6.242 1.208 2.662 48 1HG GLU 6 1HG GLU 6 7.902 2.782 2.876 49 2HG GLU 6 2HG GLU 6 8.570 2.045 4.326 50 H ALA 7 H ALA 7 6.965 3.409 5.425 51 HA ALA 7 HA ALA 7 4.435 4.568 4.704 52 1HB ALA 7 1HB ALA 7 5.331 4.662 7.616 53 2HB ALA 7 2HB ALA 7 3.903 5.468 6.913 54 3HB ALA 7 3HB ALA 7 3.968 3.698 6.992 55 HA PRO 8 HA PRO 8 7.509 7.783 4.042 56 1HB PRO 8 1HB PRO 8 5.777 9.901 3.573 57 2HB PRO 8 2HB PRO 8 6.263 8.681 2.364 58 1HG PRO 8 1HG PRO 8 3.663 8.900 3.827 59 2HG PRO 8 2HG PRO 8 4.022 8.161 2.239 60 1HD PRO 8 1HD PRO 8 3.650 6.903 4.758 61 2HD PRO 8 2HD PRO 8 4.199 6.133 3.238 62 H GLY 9 H GLY 9 8.347 9.554 5.201 63 1HA GLY 9 1HA GLY 9 7.789 9.683 8.028 64 2HA GLY 9 2HA GLY 9 8.922 10.689 7.121 65 H GLU 10 H GLU 10 8.291 12.602 8.237 66 HA GLU 10 HA GLU 10 5.542 13.525 8.183 67 1HB GLU 10 1HB GLU 10 7.720 14.105 9.738 68 2HB GLU 10 2HB GLU 10 7.689 15.540 8.749 69 1HG GLU 10 1HG GLU 10 5.037 14.638 9.897 70 2HG GLU 10 2HG GLU 10 6.266 15.060 11.056 71 H ASP 11 H ASP 11 6.322 12.855 5.606 72 HA ASP 11 HA ASP 11 5.762 15.294 4.114 73 1HB ASP 11 1HB ASP 11 8.494 14.058 4.090 74 2HB ASP 11 2HB ASP 11 7.805 14.391 2.509 75 H ALA 12 H ALA 12 3.870 14.239 3.688 76 HA ALA 12 HA ALA 12 3.850 12.644 1.299 77 1HB ALA 12 1HB ALA 12 2.297 10.931 2.871 78 2HB ALA 12 2HB ALA 12 3.913 10.651 2.206 79 3HB ALA 12 3HB ALA 12 3.735 11.240 3.873 80 H SER 13 H SER 13 2.275 13.562 0.229 81 HA SER 13 HA SER 13 0.201 15.162 1.414 82 1HB SER 13 1HB SER 13 -0.221 15.803 -0.714 83 2HB SER 13 2HB SER 13 1.310 15.006 -1.074 84 HG SER 13 HG SER 13 -0.402 14.308 -2.459 85 HA PRO 14 HA PRO 14 -3.026 12.221 2.152 86 1HB PRO 14 1HB PRO 14 -5.299 13.219 0.897 87 2HB PRO 14 2HB PRO 14 -4.625 13.804 2.441 88 1HG PRO 14 1HG PRO 14 -4.486 15.072 -0.252 89 2HG PRO 14 2HG PRO 14 -4.430 15.835 1.368 90 1HD PRO 14 1HD PRO 14 -2.280 15.249 -0.370 91 2HD PRO 14 2HD PRO 14 -2.128 15.790 1.324 92 H GLU 15 H GLU 15 -2.055 12.811 -1.117 93 HA GLU 15 HA GLU 15 -3.568 10.633 -2.341 94 1HB GLU 15 1HB GLU 15 -2.113 12.902 -3.200 95 2HB GLU 15 2HB GLU 15 -1.137 11.542 -3.740 96 1HG GLU 15 1HG GLU 15 -2.896 10.678 -5.082 97 2HG GLU 15 2HG GLU 15 -4.132 11.598 -4.211 98 H GLU 16 H GLU 16 -0.442 11.018 -0.700 99 HA GLU 16 HA GLU 16 0.594 8.486 -1.635 100 1HB GLU 16 1HB GLU 16 1.671 10.656 -0.265 101 2HB GLU 16 2HB GLU 16 1.573 9.442 1.005 102 1HG GLU 16 1HG GLU 16 3.194 8.114 0.057 103 2HG GLU 16 2HG GLU 16 2.664 8.429 -1.583 104 H LEU 17 H LEU 17 -1.543 9.442 1.036 105 HA LEU 17 HA LEU 17 -1.455 6.957 2.420 106 1HB LEU 17 1HB LEU 17 -2.634 9.307 2.910 107 2HB LEU 17 2HB LEU 17 -4.027 8.527 2.188 108 HG LEU 17 HG LEU 17 -3.963 8.437 4.638 109 1HD1 LEU 17 1HD1 LEU 17 -5.107 6.523 4.669 110 2HD1 LEU 17 2HD1 LEU 17 -4.647 6.297 2.986 111 3HD1 LEU 17 3HD1 LEU 17 -3.682 5.540 4.262 112 1HD2 LEU 17 1HD2 LEU 17 -1.674 6.465 4.635 113 2HD2 LEU 17 2HD2 LEU 17 -1.355 8.204 4.655 114 3HD2 LEU 17 3HD2 LEU 17 -2.316 7.474 5.949 115 H SER 18 H SER 18 -3.363 7.904 -0.468 116 HA SER 18 HA SER 18 -4.784 5.383 -0.585 117 1HB SER 18 1HB SER 18 -5.615 6.012 -2.669 118 2HB SER 18 2HB SER 18 -5.527 7.495 -1.717 119 HG SER 18 HG SER 18 -3.260 7.091 -3.211 120 H ARG 19 H ARG 19 -1.532 6.233 -1.383 121 HA ARG 19 HA ARG 19 -1.018 4.004 -3.212 122 1HB ARG 19 1HB ARG 19 0.924 5.078 -3.582 123 2HB ARG 19 2HB ARG 19 0.214 6.396 -2.704 124 1HG ARG 19 1HG ARG 19 2.181 6.307 -1.626 125 2HG ARG 19 2HG ARG 19 1.363 5.193 -0.566 126 1HD ARG 19 1HD ARG 19 2.595 3.439 -1.141 127 2HD ARG 19 2HD ARG 19 2.602 3.861 -2.866 128 HE ARG 19 HE ARG 19 4.165 5.707 -1.266 129 1HH1 ARG 19 2HH2 ARG 19 4.327 2.625 -2.851 130 2HH1 ARG 19 1HH2 ARG 19 6.042 2.658 -3.090 131 1HH2 ARG 19 2HH1 ARG 19 6.378 5.813 -1.590 132 2HH2 ARG 19 1HH1 ARG 19 7.201 4.509 -2.345 133 H TYR 20 H TYR 20 -1.014 4.538 0.236 134 HA TYR 20 HA TYR 20 0.697 2.328 0.981 135 1HB TYR 20 1HB TYR 20 0.409 4.264 2.434 136 2HB TYR 20 2HB TYR 20 -1.323 4.014 2.514 137 HD1 TYR 20 1HD TYR 20 1.927 2.758 3.714 138 HD2 TYR 20 2HD TYR 20 -2.361 2.288 3.861 139 HE1 TYR 20 1HE TYR 20 2.138 1.338 5.744 140 HE2 TYR 20 2HE TYR 20 -2.147 0.815 5.830 141 HH TYR 20 HH TYR 20 -0.648 -0.448 7.031 142 H TYR 21 H TYR 21 -2.826 2.824 1.258 143 HA TYR 21 HA TYR 21 -3.631 0.232 2.041 144 1HB TYR 21 1HB TYR 21 -4.853 2.634 0.755 145 2HB TYR 21 2HB TYR 21 -5.665 1.132 0.394 146 HD1 TYR 21 1HD TYR 21 -4.364 3.066 3.370 147 HD2 TYR 21 2HD TYR 21 -7.317 0.338 1.807 148 HE1 TYR 21 1HE TYR 21 -5.595 3.148 5.536 149 HE2 TYR 21 2HE TYR 21 -8.587 0.491 3.917 150 HH TYR 21 HH TYR 21 -8.660 1.364 6.006 151 H ALA 22 H ALA 22 -2.816 1.441 -1.193 152 HA ALA 22 HA ALA 22 -3.640 -0.924 -2.628 153 1HB ALA 22 1HB ALA 22 -1.530 1.109 -3.455 154 2HB ALA 22 2HB ALA 22 -2.576 0.123 -4.494 155 3HB ALA 22 3HB ALA 22 -3.267 1.454 -3.534 156 H SER 23 H SER 23 -0.491 0.251 -1.338 157 HA SER 23 HA SER 23 1.099 -1.971 -2.100 158 1HB SER 23 1HB SER 23 1.602 0.392 -0.766 159 2HB SER 23 2HB SER 23 1.739 -0.793 0.545 160 HG SER 23 HG SER 23 3.709 -0.616 -0.473 161 H LEU 24 H LEU 24 -0.962 -1.487 0.798 162 HA LEU 24 HA LEU 24 -0.276 -3.732 2.276 163 1HB LEU 24 1HB LEU 24 -2.714 -2.074 1.995 164 2HB LEU 24 2HB LEU 24 -3.053 -3.696 2.564 165 HG LEU 24 HG LEU 24 -1.038 -1.841 3.878 166 1HD1 LEU 24 1HD1 LEU 24 -3.048 -0.765 4.299 167 2HD1 LEU 24 2HD1 LEU 24 -4.014 -2.243 4.196 168 3HD1 LEU 24 3HD1 LEU 24 -3.052 -1.928 5.645 169 1HD2 LEU 24 1HD2 LEU 24 -0.768 -4.374 4.252 170 2HD2 LEU 24 2HD2 LEU 24 -1.042 -3.405 5.699 171 3HD2 LEU 24 3HD2 LEU 24 -2.374 -4.348 4.991 172 H ARG 25 H ARG 25 -2.707 -3.732 -0.356 173 HA ARG 25 HA ARG 25 -3.213 -6.558 -0.231 174 1HB ARG 25 1HB ARG 25 -4.006 -4.344 -1.937 175 2HB ARG 25 2HB ARG 25 -3.377 -5.618 -2.966 176 1HG ARG 25 1HG ARG 25 -4.938 -7.136 -1.319 177 2HG ARG 25 2HG ARG 25 -5.811 -5.610 -1.215 178 1HD ARG 25 1HD ARG 25 -5.012 -6.653 -3.955 179 2HD ARG 25 2HD ARG 25 -6.270 -7.498 -3.075 180 HE ARG 25 HE ARG 25 -7.737 -5.802 -3.422 181 1HH1 ARG 25 2HH2 ARG 25 -4.587 -4.485 -4.219 182 2HH1 ARG 25 1HH2 ARG 25 -5.234 -3.009 -4.862 183 1HH2 ARG 25 2HH1 ARG 25 -8.540 -3.926 -4.246 184 2HH2 ARG 25 1HH1 ARG 25 -7.465 -2.683 -4.819 185 H HIS 26 H HIS 26 -0.778 -4.701 -1.999 186 HA HIS 26 HA HIS 26 0.361 -6.996 -3.333 187 1HB HIS 26 1HB HIS 26 0.540 -4.302 -3.713 188 2HB HIS 26 2HB HIS 26 2.039 -4.561 -2.834 189 HD1 HIS 26 1HD HIS 26 3.890 -4.624 -4.741 190 HE1 HIS 26 1HE HIS 26 1.917 -7.151 -7.539 191 H TYR 27 H TYR 27 0.795 -5.547 -0.202 192 HA TYR 27 HA TYR 27 3.171 -6.905 0.605 193 1HB TYR 27 1HB TYR 27 1.895 -4.742 1.508 194 2HB TYR 27 2HB TYR 27 1.127 -5.898 2.572 195 HD1 TYR 27 1HD TYR 27 4.375 -4.561 1.374 196 HD2 TYR 27 2HD TYR 27 2.311 -6.665 4.521 197 HE1 TYR 27 1HE TYR 27 6.412 -4.407 2.817 198 HE2 TYR 27 2HE TYR 27 4.335 -6.510 5.959 199 HH TYR 27 HH TYR 27 6.736 -6.241 5.724 200 H LEU 28 H LEU 28 -0.301 -7.452 1.322 201 HA LEU 28 HA LEU 28 -0.048 -9.884 2.787 202 1HB LEU 28 1HB LEU 28 -2.147 -8.945 2.942 203 2HB LEU 28 2HB LEU 28 -2.154 -8.418 1.269 204 HG LEU 28 HG LEU 28 -2.557 -10.817 0.563 205 1HD1 LEU 28 1HD1 LEU 28 -3.538 -12.327 2.278 206 2HD1 LEU 28 2HD1 LEU 28 -1.834 -11.992 2.618 207 3HD1 LEU 28 3HD1 LEU 28 -3.099 -11.169 3.549 208 1HD2 LEU 28 1HD2 LEU 28 -4.311 -8.942 0.892 209 2HD2 LEU 28 2HD2 LEU 28 -4.846 -10.618 0.738 210 3HD2 LEU 28 3HD2 LEU 28 -4.793 -9.851 2.341 211 H ASN 29 H ASN 29 -0.274 -9.348 -0.758 212 HA ASN 29 HA ASN 29 0.060 -12.179 -1.337 213 1HB ASN 29 1HB ASN 29 0.094 -9.652 -3.002 214 2HB ASN 29 2HB ASN 29 0.528 -11.217 -3.696 215 1HD2 ASN 29 1HD2 ASN 29 -1.860 -9.360 -4.102 216 2HD2 ASN 29 2HD2 ASN 29 -3.177 -10.536 -3.987 217 H LEU 30 H LEU 30 2.339 -9.926 -0.225 218 HA LEU 30 HA LEU 30 4.631 -11.186 -1.602 219 1HB LEU 30 1HB LEU 30 5.088 -9.010 -1.500 220 2HB LEU 30 2HB LEU 30 4.117 -8.685 -0.108 221 HG LEU 30 HG LEU 30 6.610 -10.227 0.473 222 1HD1 LEU 30 1HD1 LEU 30 7.670 -8.815 -1.010 223 2HD1 LEU 30 2HD1 LEU 30 6.611 -7.437 -0.661 224 3HD1 LEU 30 3HD1 LEU 30 7.824 -7.948 0.530 225 1HD2 LEU 30 1HD2 LEU 30 6.585 -8.979 2.482 226 2HD2 LEU 30 2HD2 LEU 30 5.531 -7.717 1.803 227 3HD2 LEU 30 3HD2 LEU 30 4.886 -9.322 2.170 228 H VAL 31 H VAL 31 2.989 -11.190 1.543 229 HA VAL 31 HA VAL 31 4.995 -12.808 2.863 230 HB VAL 31 HB VAL 31 2.074 -12.496 3.639 231 1HG1 VAL 31 1HG1 VAL 31 4.487 -13.679 4.975 232 2HG1 VAL 31 2HG1 VAL 31 3.473 -12.659 5.994 233 3HG1 VAL 31 3HG1 VAL 31 2.762 -14.058 5.179 234 1HG2 VAL 31 1HG2 VAL 31 2.715 -10.643 5.046 235 2HG2 VAL 31 2HG2 VAL 31 4.429 -10.809 4.594 236 3HG2 VAL 31 3HG2 VAL 31 3.227 -10.265 3.423 237 H THR 32 H THR 32 2.942 -13.628 0.387 238 HA THR 32 HA THR 32 2.849 -16.528 1.089 239 HB THR 32 HB THR 32 0.711 -15.249 0.741 240 HG1 THR 32 1HG THR 32 -0.179 -17.030 -0.147 241 1HG2 THR 32 1HG2 THR 32 0.594 -15.727 -2.136 242 2HG2 THR 32 2HG2 THR 32 0.116 -14.307 -1.194 243 3HG2 THR 32 3HG2 THR 32 1.796 -14.500 -1.753 244 H ARG 33 H ARG 33 5.131 -14.980 -0.056 245 HA ARG 33 HA ARG 33 5.910 -16.981 -2.040 246 1HB ARG 33 1HB ARG 33 4.579 -15.093 -3.257 247 2HB ARG 33 2HB ARG 33 5.974 -14.073 -2.928 248 1HG ARG 33 1HG ARG 33 6.136 -14.960 -5.155 249 2HG ARG 33 2HG ARG 33 7.415 -15.740 -4.222 250 1HD ARG 33 1HD ARG 33 6.284 -17.808 -4.124 251 2HD ARG 33 2HD ARG 33 4.716 -17.073 -4.519 252 HE ARG 33 HE ARG 33 6.474 -16.575 -6.667 253 1HH1 ARG 33 2HH2 ARG 33 4.818 -19.288 -5.277 254 2HH1 ARG 33 1HH2 ARG 33 4.615 -20.133 -6.787 255 1HH2 ARG 33 2HH1 ARG 33 6.367 -17.715 -8.602 256 2HH2 ARG 33 1HH1 ARG 33 5.488 -19.200 -8.673 257 H GLN 34 H GLN 34 6.934 -16.428 0.536 258 HA GLN 34 HA GLN 34 9.678 -15.595 -0.193 259 1HB GLN 34 1HB GLN 34 8.028 -13.857 1.213 260 2HB GLN 34 2HB GLN 34 8.815 -14.752 2.513 261 1HG GLN 34 1HG GLN 34 11.000 -14.218 0.959 262 2HG GLN 34 2HG GLN 34 9.974 -12.874 0.470 263 1HE2 GLN 34 1HE2 GLN 34 12.040 -14.179 2.979 264 2HE2 GLN 34 2HE2 GLN 34 11.738 -12.838 4.097 265 H ARG 35 H ARG 35 11.302 -16.525 0.948 266 HA ARG 35 HA ARG 35 10.724 -18.620 2.973 267 1HB ARG 35 1HB ARG 35 11.788 -18.966 0.186 268 2HB ARG 35 2HB ARG 35 12.665 -19.838 1.440 269 1HG ARG 35 1HG ARG 35 9.645 -19.998 1.475 270 2HG ARG 35 2HG ARG 35 10.514 -20.892 0.227 271 1HD ARG 35 1HD ARG 35 11.617 -22.286 1.754 272 2HD ARG 35 2HD ARG 35 11.495 -21.120 3.072 273 HE ARG 35 HE ARG 35 9.552 -22.120 3.740 274 1HH1 ARG 35 2HH2 ARG 35 9.887 -22.940 0.388 275 2HH1 ARG 35 1HH2 ARG 35 8.463 -23.940 0.354 276 1HH2 ARG 35 2HH1 ARG 35 7.674 -23.273 3.717 277 2HH2 ARG 35 1HH1 ARG 35 7.204 -24.077 2.253 278 H TYR 36 H TYR 36 11.566 -17.468 4.561 279 HA TYR 36 HA TYR 36 13.830 -15.866 4.732 280 1HB TYR 36 1HB TYR 36 12.159 -16.170 6.501 281 2HB TYR 36 2HB TYR 36 12.685 -17.833 6.741 282 HD1 TYR 36 1HD TYR 36 13.465 -14.291 7.380 283 HD2 TYR 36 2HD TYR 36 14.917 -18.337 7.733 284 HE1 TYR 36 1HE TYR 36 15.132 -13.543 9.072 285 HE2 TYR 36 2HE TYR 36 16.633 -17.579 9.376 286 HH TYR 36 HH TYR 36 16.844 -14.190 10.459 287 1HN NH2 37 NH1 NHE 37 15.859 -16.325 3.927 288 2HN NH2 37 NH2 NHE 37 16.655 -17.869 4.215 Start of MODEL 18 1 1H TYR 1 1H TYR 1 15.121 -7.413 12.723 2 2H TYR 1 2H TYR 1 15.963 -6.007 12.549 3 3H TYR 1 3H TYR 1 14.637 -6.066 13.523 4 HA TYR 1 HA TYR 1 14.117 -4.970 11.428 5 1HB TYR 1 1HB TYR 1 15.205 -7.579 10.392 6 2HB TYR 1 2HB TYR 1 13.925 -6.772 9.497 7 HD1 TYR 1 1HD TYR 1 14.169 -4.313 8.850 8 HD2 TYR 1 2HD TYR 1 17.487 -6.821 10.068 9 HE1 TYR 1 1HE TYR 1 15.763 -2.797 7.690 10 HE2 TYR 1 2HE TYR 1 19.053 -5.311 8.885 11 HH TYR 1 HH TYR 1 19.075 -3.646 7.134 12 HA PRO 2 HA PRO 2 10.382 -7.130 12.936 13 1HB PRO 2 1HB PRO 2 8.926 -4.840 13.513 14 2HB PRO 2 2HB PRO 2 9.982 -5.698 14.655 15 1HG PRO 2 1HG PRO 2 10.473 -3.127 13.251 16 2HG PRO 2 2HG PRO 2 11.174 -3.740 14.768 17 1HD PRO 2 1HD PRO 2 12.354 -3.723 12.156 18 2HD PRO 2 2HD PRO 2 13.016 -4.477 13.638 19 H ALA 3 H ALA 3 8.302 -7.281 11.972 20 HA ALA 3 HA ALA 3 8.184 -6.382 9.168 21 1HB ALA 3 1HB ALA 3 6.345 -7.982 8.983 22 2HB ALA 3 2HB ALA 3 7.772 -8.767 9.691 23 3HB ALA 3 3HB ALA 3 6.400 -8.295 10.728 24 H LYS 4 H LYS 4 7.338 -4.413 8.857 25 HA LYS 4 HA LYS 4 4.725 -3.786 10.022 26 1HB LYS 4 1HB LYS 4 5.436 -1.470 10.579 27 2HB LYS 4 2HB LYS 4 6.201 -2.679 11.578 28 1HG LYS 4 1HG LYS 4 7.802 -2.031 9.153 29 2HG LYS 4 2HG LYS 4 7.432 -0.610 10.098 30 1HD LYS 4 1HD LYS 4 8.395 -2.994 11.668 31 2HD LYS 4 2HD LYS 4 9.562 -2.320 10.545 32 1HE LYS 4 1HE LYS 4 8.034 -0.650 12.593 33 2HE LYS 4 2HE LYS 4 9.643 -1.328 12.879 34 1HZ LYS 4 1HZ LYS 4 9.792 0.931 12.064 35 2HZ LYS 4 2HZ LYS 4 10.437 -0.111 10.951 36 3HZ LYS 4 3HZ LYS 4 8.955 0.543 10.698 37 HA PRO 5 HA PRO 5 4.168 -2.338 5.856 38 1HB PRO 5 1HB PRO 5 2.156 -0.489 6.185 39 2HB PRO 5 2HB PRO 5 1.917 -2.251 6.164 40 1HG PRO 5 1HG PRO 5 1.881 -0.405 8.519 41 2HG PRO 5 2HG PRO 5 1.074 -1.987 8.298 42 1HD PRO 5 1HD PRO 5 3.455 -1.404 9.708 43 2HD PRO 5 2HD PRO 5 2.816 -3.031 9.322 44 H GLU 6 H GLU 6 5.183 -0.878 4.593 45 HA GLU 6 HA GLU 6 6.856 1.136 5.699 46 1HB GLU 6 1HB GLU 6 6.852 -0.158 3.354 47 2HB GLU 6 2HB GLU 6 5.933 1.244 2.816 48 1HG GLU 6 1HG GLU 6 7.826 2.453 2.630 49 2HG GLU 6 2HG GLU 6 8.219 2.210 4.312 50 H ALA 7 H ALA 7 6.736 3.469 5.541 51 HA ALA 7 HA ALA 7 4.288 4.677 4.659 52 1HB ALA 7 1HB ALA 7 4.991 4.984 7.602 53 2HB ALA 7 2HB ALA 7 3.543 5.572 6.746 54 3HB ALA 7 3HB ALA 7 3.772 3.835 7.009 55 HA PRO 8 HA PRO 8 7.519 7.774 4.113 56 1HB PRO 8 1HB PRO 8 5.898 9.931 3.420 57 2HB PRO 8 2HB PRO 8 6.454 8.650 2.308 58 1HG PRO 8 1HG PRO 8 3.750 8.997 3.535 59 2HG PRO 8 2HG PRO 8 4.215 8.194 2.005 60 1HD PRO 8 1HD PRO 8 3.590 7.025 4.517 61 2HD PRO 8 2HD PRO 8 4.260 6.191 3.082 62 H GLY 9 H GLY 9 8.274 9.676 5.180 63 1HA GLY 9 1HA GLY 9 7.546 9.974 7.963 64 2HA GLY 9 2HA GLY 9 8.722 10.942 7.061 65 H GLU 10 H GLU 10 7.926 12.862 8.125 66 HA GLU 10 HA GLU 10 5.201 13.800 7.878 67 1HB GLU 10 1HB GLU 10 7.729 14.664 9.104 68 2HB GLU 10 2HB GLU 10 6.846 16.024 8.478 69 1HG GLU 10 1HG GLU 10 5.274 13.996 10.065 70 2HG GLU 10 2HG GLU 10 6.472 14.912 10.941 71 H ASP 11 H ASP 11 6.339 13.052 5.349 72 HA ASP 11 HA ASP 11 5.822 15.436 3.701 73 1HB ASP 11 1HB ASP 11 8.459 13.942 3.767 74 2HB ASP 11 2HB ASP 11 7.850 14.574 2.241 75 H ALA 12 H ALA 12 3.880 14.342 3.244 76 HA ALA 12 HA ALA 12 3.993 12.682 0.916 77 1HB ALA 12 1HB ALA 12 4.154 10.718 1.915 78 2HB ALA 12 2HB ALA 12 3.687 11.320 3.527 79 3HB ALA 12 3HB ALA 12 2.443 10.907 2.326 80 H SER 13 H SER 13 2.461 13.522 -0.226 81 HA SER 13 HA SER 13 0.319 15.136 0.783 82 1HB SER 13 1HB SER 13 -0.050 15.651 -1.399 83 2HB SER 13 2HB SER 13 1.527 14.915 -1.631 84 HG SER 13 HG SER 13 0.602 13.156 -2.490 85 HA PRO 14 HA PRO 14 -2.956 12.243 1.502 86 1HB PRO 14 1HB PRO 14 -5.171 13.194 0.139 87 2HB PRO 14 2HB PRO 14 -4.551 13.858 1.673 88 1HG PRO 14 1HG PRO 14 -4.305 14.981 -1.074 89 2HG PRO 14 2HG PRO 14 -4.311 15.825 0.501 90 1HD PRO 14 1HD PRO 14 -2.090 15.159 -1.109 91 2HD PRO 14 2HD PRO 14 -2.009 15.773 0.569 92 H GLU 15 H GLU 15 -1.891 12.730 -1.789 93 HA GLU 15 HA GLU 15 -3.386 10.493 -2.916 94 1HB GLU 15 1HB GLU 15 -1.750 12.598 -3.945 95 2HB GLU 15 2HB GLU 15 -0.862 11.129 -4.288 96 1HG GLU 15 1HG GLU 15 -3.534 10.507 -5.012 97 2HG GLU 15 2HG GLU 15 -3.350 12.194 -5.455 98 H GLU 16 H GLU 16 -0.300 10.891 -1.196 99 HA GLU 16 HA GLU 16 0.735 8.309 -1.975 100 1HB GLU 16 1HB GLU 16 1.784 10.553 -0.778 101 2HB GLU 16 2HB GLU 16 1.655 9.480 0.614 102 1HG GLU 16 1HG GLU 16 3.201 7.961 -0.210 103 2HG GLU 16 2HG GLU 16 2.835 8.312 -1.894 104 H LEU 17 H LEU 17 -1.367 9.458 0.630 105 HA LEU 17 HA LEU 17 -1.357 7.088 2.197 106 1HB LEU 17 1HB LEU 17 -2.527 9.480 2.489 107 2HB LEU 17 2HB LEU 17 -3.887 8.658 1.746 108 HG LEU 17 HG LEU 17 -2.994 6.819 3.706 109 1HD1 LEU 17 1HD1 LEU 17 -2.506 7.943 5.698 110 2HD1 LEU 17 2HD1 LEU 17 -1.514 8.784 4.497 111 3HD1 LEU 17 3HD1 LEU 17 -3.033 9.529 5.060 112 1HD2 LEU 17 1HD2 LEU 17 -4.998 7.882 5.049 113 2HD2 LEU 17 2HD2 LEU 17 -5.258 8.804 3.551 114 3HD2 LEU 17 3HD2 LEU 17 -5.273 7.019 3.524 115 H SER 18 H SER 18 -3.217 7.888 -0.775 116 HA SER 18 HA SER 18 -4.740 5.438 -0.832 117 1HB SER 18 1HB SER 18 -3.922 7.132 -3.219 118 2HB SER 18 2HB SER 18 -5.317 6.050 -3.070 119 HG SER 18 HG SER 18 -5.937 7.536 -1.265 120 H ARG 19 H ARG 19 -1.437 6.190 -1.700 121 HA ARG 19 HA ARG 19 -0.959 3.831 -3.341 122 1HB ARG 19 1HB ARG 19 1.015 4.809 -3.768 123 2HB ARG 19 2HB ARG 19 0.333 6.206 -2.986 124 1HG ARG 19 1HG ARG 19 2.318 6.149 -1.931 125 2HG ARG 19 2HG ARG 19 1.481 5.133 -0.780 126 1HD ARG 19 1HD ARG 19 2.486 3.190 -1.452 127 2HD ARG 19 2HD ARG 19 2.911 3.835 -3.061 128 HE ARG 19 HE ARG 19 4.250 5.492 -1.321 129 1HH1 ARG 19 2HH2 ARG 19 4.284 2.057 -1.796 130 2HH1 ARG 19 1HH2 ARG 19 5.977 1.866 -1.425 131 1HH2 ARG 19 2HH1 ARG 19 6.369 5.274 -0.704 132 2HH2 ARG 19 1HH1 ARG 19 7.124 3.702 -0.735 133 H TYR 20 H TYR 20 -0.868 4.569 0.069 134 HA TYR 20 HA TYR 20 0.677 2.304 0.960 135 1HB TYR 20 1HB TYR 20 0.410 4.318 2.318 136 2HB TYR 20 2HB TYR 20 -1.324 4.083 2.394 137 HD1 TYR 20 1HD TYR 20 1.748 3.396 4.082 138 HD2 TYR 20 2HD TYR 20 -2.288 1.946 3.498 139 HE1 TYR 20 1HE TYR 20 1.881 2.088 6.194 140 HE2 TYR 20 2HE TYR 20 -2.109 0.620 5.547 141 HH TYR 20 HH TYR 20 -0.550 -0.283 7.020 142 H TYR 21 H TYR 21 -2.856 2.949 0.923 143 HA TYR 21 HA TYR 21 -3.742 0.472 1.902 144 1HB TYR 21 1HB TYR 21 -4.884 2.603 0.120 145 2HB TYR 21 2HB TYR 21 -5.735 1.075 0.166 146 HD1 TYR 21 1HD TYR 21 -5.836 4.212 1.545 147 HD2 TYR 21 2HD TYR 21 -5.908 0.068 2.730 148 HE1 TYR 21 1HE TYR 21 -7.134 4.814 3.593 149 HE2 TYR 21 2HE TYR 21 -7.166 0.668 4.781 150 HH TYR 21 HH TYR 21 -7.993 2.379 6.036 151 H ALA 22 H ALA 22 -2.944 1.315 -1.452 152 HA ALA 22 HA ALA 22 -3.587 -1.272 -2.548 153 1HB ALA 22 1HB ALA 22 -1.666 0.831 -3.642 154 2HB ALA 22 2HB ALA 22 -2.578 -0.401 -4.550 155 3HB ALA 22 3HB ALA 22 -3.429 0.948 -3.773 156 H SER 23 H SER 23 -0.542 0.199 -1.327 157 HA SER 23 HA SER 23 1.207 -2.007 -1.832 158 1HB SER 23 1HB SER 23 2.265 0.007 -1.356 159 2HB SER 23 2HB SER 23 1.261 0.338 0.062 160 HG SER 23 HG SER 23 3.312 -0.353 0.717 161 H LEU 24 H LEU 24 -0.943 -1.340 0.955 162 HA LEU 24 HA LEU 24 -0.139 -3.378 2.649 163 1HB LEU 24 1HB LEU 24 -2.612 -1.835 2.265 164 2HB LEU 24 2HB LEU 24 -2.956 -3.460 2.834 165 HG LEU 24 HG LEU 24 -1.133 -1.456 4.188 166 1HD1 LEU 24 1HD1 LEU 24 -3.539 -0.928 4.328 167 2HD1 LEU 24 2HD1 LEU 24 -3.888 -2.574 4.889 168 3HD1 LEU 24 3HD1 LEU 24 -2.942 -1.474 5.908 169 1HD2 LEU 24 1HD2 LEU 24 -1.117 -4.314 4.455 170 2HD2 LEU 24 2HD2 LEU 24 -0.293 -3.102 5.446 171 3HD2 LEU 24 3HD2 LEU 24 -1.909 -3.672 5.891 172 H ARG 25 H ARG 25 -2.787 -3.737 0.255 173 HA ARG 25 HA ARG 25 -2.947 -6.552 0.479 174 1HB ARG 25 1HB ARG 25 -4.285 -4.630 -1.035 175 2HB ARG 25 2HB ARG 25 -3.483 -5.608 -2.245 176 1HG ARG 25 1HG ARG 25 -5.188 -7.029 -2.073 177 2HG ARG 25 2HG ARG 25 -4.491 -7.599 -0.588 178 1HD ARG 25 1HD ARG 25 -5.978 -6.396 0.777 179 2HD ARG 25 2HD ARG 25 -6.271 -5.159 -0.436 180 HE ARG 25 HE ARG 25 -7.767 -7.583 -0.113 181 1HH1 ARG 25 2HH2 ARG 25 -6.712 -5.318 -2.537 182 2HH1 ARG 25 1HH2 ARG 25 -7.930 -5.766 -3.693 183 1HH2 ARG 25 2HH1 ARG 25 -9.350 -8.151 -1.602 184 2HH2 ARG 25 1HH1 ARG 25 -9.394 -7.394 -3.167 185 H HIS 26 H HIS 26 -0.791 -4.573 -1.470 186 HA HIS 26 HA HIS 26 0.349 -6.700 -2.998 187 1HB HIS 26 1HB HIS 26 0.517 -3.985 -3.061 188 2HB HIS 26 2HB HIS 26 2.052 -4.338 -2.289 189 HD1 HIS 26 1HD HIS 26 3.679 -3.898 -4.356 190 HE1 HIS 26 1HE HIS 26 1.799 -6.408 -7.233 191 H TYR 27 H TYR 27 0.866 -5.700 0.297 192 HA TYR 27 HA TYR 27 3.352 -7.085 0.759 193 1HB TYR 27 1HB TYR 27 1.915 -5.109 2.010 194 2HB TYR 27 2HB TYR 27 1.464 -6.467 3.009 195 HD1 TYR 27 1HD TYR 27 4.220 -4.378 1.746 196 HD2 TYR 27 2HD TYR 27 3.108 -7.539 4.441 197 HE1 TYR 27 1HE TYR 27 6.367 -4.058 2.992 198 HE2 TYR 27 2HE TYR 27 5.246 -7.189 5.738 199 HH TYR 27 HH TYR 27 6.935 -5.532 6.089 200 H LEU 28 H LEU 28 -0.032 -7.753 1.756 201 HA LEU 28 HA LEU 28 0.522 -10.420 2.717 202 1HB LEU 28 1HB LEU 28 -2.047 -10.721 2.194 203 2HB LEU 28 2HB LEU 28 -1.436 -9.850 3.568 204 HG LEU 28 HG LEU 28 -1.922 -8.184 1.198 205 1HD1 LEU 28 1HD1 LEU 28 -4.363 -7.986 1.762 206 2HD1 LEU 28 2HD1 LEU 28 -3.885 -9.506 0.973 207 3HD1 LEU 28 3HD1 LEU 28 -4.190 -9.464 2.731 208 1HD2 LEU 28 1HD2 LEU 28 -2.779 -7.822 4.101 209 2HD2 LEU 28 2HD2 LEU 28 -1.190 -7.341 3.493 210 3HD2 LEU 28 3HD2 LEU 28 -2.652 -6.572 2.848 211 H ASN 29 H ASN 29 -0.137 -9.217 -0.556 212 HA ASN 29 HA ASN 29 -0.195 -11.927 -1.675 213 1HB ASN 29 1HB ASN 29 -0.103 -9.119 -2.798 214 2HB ASN 29 2HB ASN 29 0.183 -10.507 -3.839 215 1HD2 ASN 29 1HD2 ASN 29 -2.030 -8.776 -4.264 216 2HD2 ASN 29 2HD2 ASN 29 -3.445 -9.804 -3.964 217 H LEU 30 H LEU 30 2.367 -9.934 -0.545 218 HA LEU 30 HA LEU 30 4.419 -11.142 -2.287 219 1HB LEU 30 1HB LEU 30 4.897 -8.906 -1.864 220 2HB LEU 30 2HB LEU 30 4.246 -8.941 -0.256 221 HG LEU 30 HG LEU 30 6.262 -10.356 0.436 222 1HD1 LEU 30 1HD1 LEU 30 7.754 -9.118 -1.847 223 2HD1 LEU 30 2HD1 LEU 30 8.071 -10.620 -0.934 224 3HD1 LEU 30 3HD1 LEU 30 6.829 -10.598 -2.191 225 1HD2 LEU 30 1HD2 LEU 30 6.720 -7.494 -0.410 226 2HD2 LEU 30 2HD2 LEU 30 5.907 -8.021 1.072 227 3HD2 LEU 30 3HD2 LEU 30 7.617 -8.408 0.823 228 H VAL 31 H VAL 31 3.156 -11.423 0.999 229 HA VAL 31 HA VAL 31 5.046 -13.692 1.502 230 HB VAL 31 HB VAL 31 3.417 -12.316 3.636 231 1HG1 VAL 31 1HG1 VAL 31 5.411 -14.452 3.607 232 2HG1 VAL 31 2HG1 VAL 31 6.021 -13.094 4.540 233 3HG1 VAL 31 3HG1 VAL 31 4.458 -13.815 4.957 234 1HG2 VAL 31 1HG2 VAL 31 4.640 -10.484 2.597 235 2HG2 VAL 31 2HG2 VAL 31 5.415 -10.899 4.123 236 3HG2 VAL 31 3HG2 VAL 31 6.137 -11.446 2.590 237 H THR 32 H THR 32 1.825 -13.202 0.640 238 HA THR 32 HA THR 32 -0.088 -14.394 0.675 239 HB THR 32 HB THR 32 1.063 -15.461 -1.046 240 HG1 THR 32 1HG THR 32 -0.746 -16.533 -0.869 241 1HG2 THR 32 1HG2 THR 32 2.260 -17.666 -0.689 242 2HG2 THR 32 2HG2 THR 32 3.124 -16.210 -0.175 243 3HG2 THR 32 3HG2 THR 32 2.332 -17.252 1.037 244 H ARG 33 H ARG 33 1.001 -13.887 3.257 245 HA ARG 33 HA ARG 33 -0.668 -15.606 4.903 246 1HB ARG 33 1HB ARG 33 1.745 -16.772 4.253 247 2HB ARG 33 2HB ARG 33 2.206 -15.897 5.699 248 1HG ARG 33 1HG ARG 33 -0.123 -16.952 6.602 249 2HG ARG 33 2HG ARG 33 0.164 -18.103 5.300 250 1HD ARG 33 1HD ARG 33 2.302 -17.457 7.385 251 2HD ARG 33 2HD ARG 33 0.995 -18.577 7.736 252 HE ARG 33 HE ARG 33 1.881 -20.175 6.362 253 1HH1 ARG 33 2HH2 ARG 33 3.685 -17.249 5.709 254 2HH1 ARG 33 1HH2 ARG 33 4.919 -18.071 4.790 255 1HH2 ARG 33 2HH1 ARG 33 3.494 -21.224 5.248 256 2HH2 ARG 33 1HH1 ARG 33 4.824 -20.313 4.620 257 H GLN 34 H GLN 34 -0.480 -12.761 4.622 258 HA GLN 34 HA GLN 34 0.344 -12.010 7.386 259 1HB GLN 34 1HB GLN 34 1.812 -11.293 5.247 260 2HB GLN 34 2HB GLN 34 0.678 -9.966 5.204 261 1HG GLN 34 1HG GLN 34 1.817 -10.607 7.919 262 2HG GLN 34 2HG GLN 34 2.977 -10.095 6.707 263 1HE2 GLN 34 1HE2 GLN 34 3.323 -7.909 6.589 264 2HE2 GLN 34 2HE2 GLN 34 2.115 -6.733 7.106 265 H ARG 35 H ARG 35 -1.676 -12.132 8.263 266 HA ARG 35 HA ARG 35 -3.712 -10.238 7.153 267 1HB ARG 35 1HB ARG 35 -4.005 -12.933 8.507 268 2HB ARG 35 2HB ARG 35 -5.235 -11.715 8.773 269 1HG ARG 35 1HG ARG 35 -6.225 -12.286 6.867 270 2HG ARG 35 2HG ARG 35 -4.877 -11.589 5.995 271 1HD ARG 35 1HD ARG 35 -3.926 -14.136 6.667 272 2HD ARG 35 2HD ARG 35 -5.638 -14.424 6.378 273 HE ARG 35 HE ARG 35 -3.570 -13.696 4.453 274 1HH1 ARG 35 2HH2 ARG 35 -7.051 -13.634 4.893 275 2HH1 ARG 35 1HH2 ARG 35 -7.340 -13.367 3.180 276 1HH2 ARG 35 2HH1 ARG 35 -4.035 -13.505 2.256 277 2HH2 ARG 35 1HH1 ARG 35 -5.692 -13.281 1.767 278 H TYR 36 H TYR 36 -4.950 -9.097 8.570 279 HA TYR 36 HA TYR 36 -3.549 -7.754 10.659 280 1HB TYR 36 1HB TYR 36 -5.409 -6.899 9.136 281 2HB TYR 36 2HB TYR 36 -6.550 -7.809 10.112 282 HD1 TYR 36 1HD TYR 36 -4.806 -4.713 9.712 283 HD2 TYR 36 2HD TYR 36 -6.566 -7.279 12.714 284 HE1 TYR 36 1HE TYR 36 -4.908 -2.803 11.289 285 HE2 TYR 36 2HE TYR 36 -6.641 -5.363 14.295 286 HH TYR 36 HH TYR 36 -5.207 -2.234 13.486 287 1HN NH2 37 NH1 NHE 37 -6.312 -10.153 10.851 288 2HN NH2 37 NH2 NHE 37 -5.995 -10.464 12.556 Start of MODEL 19 1 1H TYR 1 1H TYR 1 7.525 -5.418 2.873 2 2H TYR 1 2H TYR 1 8.290 -6.162 1.611 3 3H TYR 1 3H TYR 1 7.922 -7.004 2.988 4 HA TYR 1 HA TYR 1 10.297 -6.358 2.768 5 1HB TYR 1 1HB TYR 1 8.924 -3.681 2.931 6 2HB TYR 1 2HB TYR 1 10.470 -3.878 3.735 7 HD1 TYR 1 1HD TYR 1 8.855 -3.374 0.505 8 HD2 TYR 1 2HD TYR 1 12.495 -4.665 2.440 9 HE1 TYR 1 1HE TYR 1 10.087 -3.102 -1.618 10 HE2 TYR 1 2HE TYR 1 13.721 -4.393 0.298 11 HH TYR 1 HH TYR 1 12.259 -2.920 -2.530 12 HA PRO 2 HA PRO 2 9.853 -7.162 7.154 13 1HB PRO 2 1HB PRO 2 12.524 -7.209 7.865 14 2HB PRO 2 2HB PRO 2 11.692 -8.540 7.024 15 1HG PRO 2 1HG PRO 2 13.606 -6.526 5.917 16 2HG PRO 2 2HG PRO 2 13.286 -8.205 5.390 17 1HD PRO 2 1HD PRO 2 12.265 -5.798 4.257 18 2HD PRO 2 2HD PRO 2 11.762 -7.465 3.849 19 H ALA 3 H ALA 3 10.817 -6.164 9.238 20 HA ALA 3 HA ALA 3 10.875 -4.407 10.673 21 1HB ALA 3 1HB ALA 3 13.015 -3.821 10.153 22 2HB ALA 3 2HB ALA 3 12.651 -3.432 8.460 23 3HB ALA 3 3HB ALA 3 12.198 -2.308 9.741 24 H LYS 4 H LYS 4 8.562 -4.675 10.110 25 HA LYS 4 HA LYS 4 6.461 -3.859 10.058 26 1HB LYS 4 1HB LYS 4 7.805 -1.119 10.172 27 2HB LYS 4 2HB LYS 4 6.093 -1.354 10.361 28 1HG LYS 4 1HG LYS 4 8.182 -2.626 12.183 29 2HG LYS 4 2HG LYS 4 7.380 -1.102 12.503 30 1HD LYS 4 1HD LYS 4 5.416 -3.234 11.933 31 2HD LYS 4 2HD LYS 4 6.511 -3.675 13.248 32 1HE LYS 4 1HE LYS 4 5.990 -1.387 14.281 33 2HE LYS 4 2HE LYS 4 4.756 -1.198 13.035 34 1HZ LYS 4 1HZ LYS 4 3.562 -2.129 14.757 35 2HZ LYS 4 2HZ LYS 4 3.959 -3.484 13.948 36 3HZ LYS 4 3HZ LYS 4 4.805 -3.056 15.311 37 HA PRO 5 HA PRO 5 5.547 -3.254 5.839 38 1HB PRO 5 1HB PRO 5 3.065 -1.945 5.818 39 2HB PRO 5 2HB PRO 5 3.314 -3.692 6.018 40 1HG PRO 5 1HG PRO 5 2.592 -1.676 8.060 41 2HG PRO 5 2HG PRO 5 2.364 -3.450 8.081 42 1HD PRO 5 1HD PRO 5 4.353 -1.934 9.427 43 2HD PRO 5 2HD PRO 5 4.282 -3.715 9.312 44 H GLU 6 H GLU 6 5.017 -1.620 4.094 45 HA GLU 6 HA GLU 6 6.807 0.561 4.370 46 1HB GLU 6 1HB GLU 6 5.919 -0.668 2.237 47 2HB GLU 6 2HB GLU 6 4.582 0.481 2.312 48 1HG GLU 6 1HG GLU 6 5.846 2.210 1.606 49 2HG GLU 6 2HG GLU 6 7.210 1.808 2.635 50 H ALA 7 H ALA 7 6.317 2.901 4.220 51 HA ALA 7 HA ALA 7 3.709 3.681 5.318 52 1HB ALA 7 1HB ALA 7 6.252 4.587 6.707 53 2HB ALA 7 2HB ALA 7 4.575 4.654 7.288 54 3HB ALA 7 3HB ALA 7 5.412 3.099 7.192 55 HA PRO 8 HA PRO 8 4.639 7.227 2.745 56 1HB PRO 8 1HB PRO 8 2.897 9.092 3.775 57 2HB PRO 8 2HB PRO 8 2.386 7.706 2.766 58 1HG PRO 8 1HG PRO 8 2.118 8.049 5.729 59 2HG PRO 8 2HG PRO 8 1.068 7.171 4.576 60 1HD PRO 8 1HD PRO 8 3.050 6.051 6.261 61 2HD PRO 8 2HD PRO 8 2.235 5.231 4.897 62 H GLY 9 H GLY 9 5.938 9.079 2.775 63 1HA GLY 9 1HA GLY 9 6.589 10.546 5.166 64 2HA GLY 9 2HA GLY 9 7.877 9.421 4.686 65 H GLU 10 H GLU 10 7.628 12.421 4.601 66 HA GLU 10 HA GLU 10 8.501 14.124 3.399 67 1HB GLU 10 1HB GLU 10 10.099 12.316 2.463 68 2HB GLU 10 2HB GLU 10 9.082 12.328 1.030 69 1HG GLU 10 1HG GLU 10 10.760 13.845 0.494 70 2HG GLU 10 2HG GLU 10 9.427 14.889 0.977 71 H ASP 11 H ASP 11 6.578 15.208 3.311 72 HA ASP 11 HA ASP 11 4.613 16.041 2.549 73 1HB ASP 11 1HB ASP 11 6.143 16.838 0.732 74 2HB ASP 11 2HB ASP 11 5.642 15.468 -0.255 75 H ALA 12 H ALA 12 3.846 14.019 3.651 76 HA ALA 12 HA ALA 12 2.694 11.873 2.120 77 1HB ALA 12 1HB ALA 12 3.258 11.618 4.487 78 2HB ALA 12 2HB ALA 12 2.093 12.888 4.930 79 3HB ALA 12 3HB ALA 12 1.522 11.353 4.239 80 H SER 13 H SER 13 1.938 13.462 0.514 81 HA SER 13 HA SER 13 -0.305 15.118 0.748 82 1HB SER 13 1HB SER 13 0.021 15.431 -1.494 83 2HB SER 13 2HB SER 13 1.533 14.598 -1.166 84 HG SER 13 HG SER 13 0.859 13.186 -2.561 85 HA PRO 14 HA PRO 14 -3.832 12.426 0.666 86 1HB PRO 14 1HB PRO 14 -5.523 13.354 -1.306 87 2HB PRO 14 2HB PRO 14 -5.278 14.143 0.278 88 1HG PRO 14 1HG PRO 14 -4.199 14.937 -2.400 89 2HG PRO 14 2HG PRO 14 -4.621 15.963 -0.999 90 1HD PRO 14 1HD PRO 14 -2.059 15.101 -1.762 91 2HD PRO 14 2HD PRO 14 -2.466 15.830 -0.182 92 H GLU 15 H GLU 15 -1.902 12.655 -2.231 93 HA GLU 15 HA GLU 15 -3.071 10.315 -3.550 94 1HB GLU 15 1HB GLU 15 -1.318 12.429 -4.300 95 2HB GLU 15 2HB GLU 15 -0.327 10.970 -4.352 96 1HG GLU 15 1HG GLU 15 -2.026 9.863 -5.775 97 2HG GLU 15 2HG GLU 15 -3.052 11.301 -5.691 98 H GLU 16 H GLU 16 -0.520 10.979 -1.147 99 HA GLU 16 HA GLU 16 0.741 8.424 -1.324 100 1HB GLU 16 1HB GLU 16 1.032 10.801 0.300 101 2HB GLU 16 2HB GLU 16 0.833 9.436 1.380 102 1HG GLU 16 1HG GLU 16 3.060 9.219 1.136 103 2HG GLU 16 2HG GLU 16 2.643 8.342 -0.318 104 H LEU 17 H LEU 17 -2.217 9.480 0.328 105 HA LEU 17 HA LEU 17 -2.529 7.205 2.011 106 1HB LEU 17 1HB LEU 17 -4.095 9.468 1.319 107 2HB LEU 17 2HB LEU 17 -5.044 8.086 0.788 108 HG LEU 17 HG LEU 17 -4.471 7.093 3.163 109 1HD1 LEU 17 1HD1 LEU 17 -4.154 10.064 3.771 110 2HD1 LEU 17 2HD1 LEU 17 -4.013 8.703 4.901 111 3HD1 LEU 17 3HD1 LEU 17 -2.794 8.949 3.637 112 1HD2 LEU 17 1HD2 LEU 17 -6.665 8.656 2.191 113 2HD2 LEU 17 2HD2 LEU 17 -6.634 7.467 3.499 114 3HD2 LEU 17 3HD2 LEU 17 -6.349 9.181 3.850 115 H SER 18 H SER 18 -3.133 7.570 -1.441 116 HA SER 18 HA SER 18 -4.485 4.994 -1.785 117 1HB SER 18 1HB SER 18 -3.108 6.781 -3.833 118 2HB SER 18 2HB SER 18 -4.144 5.384 -4.188 119 HG SER 18 HG SER 18 -4.974 7.618 -2.662 120 H ARG 19 H ARG 19 -1.160 6.034 -1.509 121 HA ARG 19 HA ARG 19 0.057 3.671 -2.699 122 1HB ARG 19 1HB ARG 19 1.974 4.804 -2.426 123 2HB ARG 19 2HB ARG 19 0.956 6.164 -2.054 124 1HG ARG 19 1HG ARG 19 2.412 6.295 -0.331 125 2HG ARG 19 2HG ARG 19 1.232 5.318 0.493 126 1HD ARG 19 1HD ARG 19 2.625 3.609 0.752 127 2HD ARG 19 2HD ARG 19 3.134 3.661 -0.937 128 HE ARG 19 HE ARG 19 4.189 5.738 0.931 129 1HH1 ARG 19 2HH2 ARG 19 4.802 3.037 -1.085 130 2HH1 ARG 19 1HH2 ARG 19 6.435 2.835 -0.670 131 1HH2 ARG 19 2HH1 ARG 19 6.425 5.791 1.296 132 2HH2 ARG 19 1HH1 ARG 19 7.441 4.795 0.306 133 H TYR 20 H TYR 20 -1.080 4.597 0.488 134 HA TYR 20 HA TYR 20 0.155 2.438 1.958 135 1HB TYR 20 1HB TYR 20 -0.568 4.588 2.963 136 2HB TYR 20 2HB TYR 20 -2.250 4.186 2.636 137 HD1 TYR 20 1HD TYR 20 0.692 3.427 4.734 138 HD2 TYR 20 2HD TYR 20 -3.440 2.467 3.954 139 HE1 TYR 20 1HE TYR 20 0.552 2.232 6.916 140 HE2 TYR 20 2HE TYR 20 -3.576 1.272 6.116 141 HH TYR 20 HH TYR 20 -2.388 0.512 7.941 142 H TYR 21 H TYR 21 -3.179 3.003 0.826 143 HA TYR 21 HA TYR 21 -4.286 0.493 1.572 144 1HB TYR 21 1HB TYR 21 -4.975 2.657 -0.415 145 2HB TYR 21 2HB TYR 21 -5.786 1.109 -0.546 146 HD1 TYR 21 1HD TYR 21 -7.831 0.901 0.478 147 HD2 TYR 21 2HD TYR 21 -4.920 3.582 2.207 148 HE1 TYR 21 1HE TYR 21 -9.442 1.498 2.282 149 HE2 TYR 21 2HE TYR 21 -6.513 4.138 4.025 150 HH TYR 21 HH TYR 21 -8.506 3.442 5.068 151 H ALA 22 H ALA 22 -2.728 1.469 -1.541 152 HA ALA 22 HA ALA 22 -3.013 -1.111 -2.743 153 1HB ALA 22 1HB ALA 22 -1.705 -0.243 -4.482 154 2HB ALA 22 2HB ALA 22 -2.481 1.197 -3.819 155 3HB ALA 22 3HB ALA 22 -0.792 0.843 -3.408 156 H SER 23 H SER 23 -0.307 0.371 -0.863 157 HA SER 23 HA SER 23 1.471 -1.814 -0.954 158 1HB SER 23 1HB SER 23 2.333 0.200 -0.120 159 2HB SER 23 2HB SER 23 1.030 0.392 1.066 160 HG SER 23 HG SER 23 2.851 -1.783 1.167 161 H LEU 24 H LEU 24 -1.246 -1.255 1.368 162 HA LEU 24 HA LEU 24 -0.819 -3.463 3.013 163 1HB LEU 24 1HB LEU 24 -2.691 -2.718 3.958 164 2HB LEU 24 2HB LEU 24 -2.827 -1.547 2.673 165 HG LEU 24 HG LEU 24 -4.224 -3.291 1.392 166 1HD1 LEU 24 1HD1 LEU 24 -4.999 -5.202 2.386 167 2HD1 LEU 24 2HD1 LEU 24 -3.484 -5.114 3.294 168 3HD1 LEU 24 3HD1 LEU 24 -4.965 -4.516 4.027 169 1HD2 LEU 24 1HD2 LEU 24 -5.203 -1.322 2.420 170 2HD2 LEU 24 2HD2 LEU 24 -6.266 -2.726 2.544 171 3HD2 LEU 24 3HD2 LEU 24 -5.349 -2.177 3.968 172 H ARG 25 H ARG 25 -2.548 -3.465 -0.097 173 HA ARG 25 HA ARG 25 -3.077 -6.320 -0.105 174 1HB ARG 25 1HB ARG 25 -4.302 -4.530 -1.459 175 2HB ARG 25 2HB ARG 25 -2.873 -4.448 -2.494 176 1HG ARG 25 1HG ARG 25 -3.338 -7.161 -2.562 177 2HG ARG 25 2HG ARG 25 -4.961 -6.586 -2.209 178 1HD ARG 25 1HD ARG 25 -4.350 -4.868 -4.195 179 2HD ARG 25 2HD ARG 25 -3.216 -6.165 -4.629 180 HE ARG 25 HE ARG 25 -5.548 -7.535 -4.306 181 1HH1 ARG 25 2HH2 ARG 25 -4.891 -4.636 -6.140 182 2HH1 ARG 25 1HH2 ARG 25 -6.201 -4.881 -7.253 183 1HH2 ARG 25 2HH1 ARG 25 -7.190 -7.888 -5.811 184 2HH2 ARG 25 1HH1 ARG 25 -7.461 -6.727 -7.076 185 H HIS 26 H HIS 26 -0.547 -4.262 -1.575 186 HA HIS 26 HA HIS 26 0.851 -6.386 -2.852 187 1HB HIS 26 1HB HIS 26 1.077 -3.682 -2.908 188 2HB HIS 26 2HB HIS 26 2.422 -4.041 -1.840 189 HD1 HIS 26 1HD HIS 26 4.509 -3.832 -3.459 190 HE1 HIS 26 1HE HIS 26 3.070 -6.050 -6.788 191 H TYR 27 H TYR 27 0.924 -5.298 0.488 192 HA TYR 27 HA TYR 27 3.145 -6.827 1.384 193 1HB TYR 27 1HB TYR 27 1.695 -4.854 2.471 194 2HB TYR 27 2HB TYR 27 0.824 -6.185 3.192 195 HD1 TYR 27 1HD TYR 27 4.248 -4.858 2.590 196 HD2 TYR 27 2HD TYR 27 1.639 -7.029 5.242 197 HE1 TYR 27 1HE TYR 27 6.045 -4.879 4.362 198 HE2 TYR 27 2HE TYR 27 3.405 -7.018 7.002 199 HH TYR 27 HH TYR 27 5.567 -6.458 7.510 200 H LEU 28 H LEU 28 -0.373 -7.471 1.589 201 HA LEU 28 HA LEU 28 -0.241 -10.142 2.576 202 1HB LEU 28 1HB LEU 28 -2.348 -9.197 2.662 203 2HB LEU 28 2HB LEU 28 -2.209 -8.470 1.076 204 HG LEU 28 HG LEU 28 -2.509 -10.715 0.018 205 1HD1 LEU 28 1HD1 LEU 28 -1.818 -12.183 1.909 206 2HD1 LEU 28 2HD1 LEU 28 -3.231 -11.641 2.837 207 3HD1 LEU 28 3HD1 LEU 28 -3.436 -12.563 1.328 208 1HD2 LEU 28 1HD2 LEU 28 -4.794 -10.015 1.879 209 2HD2 LEU 28 2HD2 LEU 28 -4.350 -9.050 0.454 210 3HD2 LEU 28 3HD2 LEU 28 -4.861 -10.731 0.249 211 H ASN 29 H ASN 29 -0.228 -8.965 -0.830 212 HA ASN 29 HA ASN 29 0.133 -11.612 -1.920 213 1HB ASN 29 1HB ASN 29 -0.291 -8.926 -2.911 214 2HB ASN 29 2HB ASN 29 1.096 -9.596 -3.740 215 1HD2 ASN 29 1HD2 ASN 29 0.507 -10.582 -5.637 216 2HD2 ASN 29 2HD2 ASN 29 -1.077 -11.295 -5.888 217 H LEU 30 H LEU 30 2.416 -9.481 -0.472 218 HA LEU 30 HA LEU 30 4.798 -10.585 -1.758 219 1HB LEU 30 1HB LEU 30 5.116 -8.433 -1.164 220 2HB LEU 30 2HB LEU 30 4.108 -8.488 0.242 221 HG LEU 30 HG LEU 30 6.631 -10.027 0.548 222 1HD1 LEU 30 1HD1 LEU 30 6.676 -6.998 0.561 223 2HD1 LEU 30 2HD1 LEU 30 8.037 -8.158 0.832 224 3HD1 LEU 30 3HD1 LEU 30 7.313 -7.988 -0.761 225 1HD2 LEU 30 1HD2 LEU 30 4.826 -9.546 2.323 226 2HD2 LEU 30 2HD2 LEU 30 6.486 -9.146 2.787 227 3HD2 LEU 30 3HD2 LEU 30 5.346 -7.872 2.296 228 H VAL 31 H VAL 31 3.037 -11.138 1.267 229 HA VAL 31 HA VAL 31 4.872 -13.436 1.902 230 HB VAL 31 HB VAL 31 3.035 -11.713 3.545 231 1HG1 VAL 31 1HG1 VAL 31 3.548 -13.115 5.548 232 2HG1 VAL 31 2HG1 VAL 31 2.459 -13.893 4.409 233 3HG1 VAL 31 3HG1 VAL 31 4.161 -14.381 4.462 234 1HG2 VAL 31 1HG2 VAL 31 5.669 -12.416 4.648 235 2HG2 VAL 31 2HG2 VAL 31 5.822 -11.742 3.031 236 3HG2 VAL 31 3HG2 VAL 31 4.966 -10.831 4.289 237 H THR 32 H THR 32 1.862 -12.907 0.426 238 HA THR 32 HA THR 32 0.106 -14.157 -0.134 239 HB THR 32 HB THR 32 1.498 -15.228 -1.650 240 HG1 THR 32 1HG THR 32 -0.094 -16.886 -0.083 241 1HG2 THR 32 1HG2 THR 32 2.476 -17.114 0.525 242 2HG2 THR 32 2HG2 THR 32 2.787 -17.285 -1.216 243 3HG2 THR 32 3HG2 THR 32 3.437 -15.897 -0.349 244 H ARG 33 H ARG 33 0.654 -13.856 2.692 245 HA ARG 33 HA ARG 33 -1.333 -15.627 3.854 246 1HB ARG 33 1HB ARG 33 1.028 -16.909 3.510 247 2HB ARG 33 2HB ARG 33 1.406 -16.148 5.044 248 1HG ARG 33 1HG ARG 33 -0.578 -17.205 6.079 249 2HG ARG 33 2HG ARG 33 -1.144 -17.735 4.482 250 1HD ARG 33 1HD ARG 33 1.235 -18.923 4.405 251 2HD ARG 33 2HD ARG 33 1.086 -18.839 6.171 252 HE ARG 33 HE ARG 33 -1.310 -19.866 5.520 253 1HH1 ARG 33 2HH2 ARG 33 1.828 -20.861 4.357 254 2HH1 ARG 33 1HH2 ARG 33 1.345 -22.512 4.069 255 1HH2 ARG 33 2HH1 ARG 33 -1.946 -21.934 5.027 256 2HH2 ARG 33 1HH1 ARG 33 -0.795 -23.085 4.419 257 H GLN 34 H GLN 34 -0.987 -12.798 3.843 258 HA GLN 34 HA GLN 34 -0.675 -12.278 6.761 259 1HB GLN 34 1HB GLN 34 1.202 -11.444 4.998 260 2HB GLN 34 2HB GLN 34 0.107 -10.083 4.876 261 1HG GLN 34 1HG GLN 34 1.128 -9.272 6.719 262 2HG GLN 34 2HG GLN 34 0.261 -10.485 7.652 263 1HE2 GLN 34 1HE2 GLN 34 3.412 -9.578 6.262 264 2HE2 GLN 34 2HE2 GLN 34 4.252 -10.905 7.074 265 H ARG 35 H ARG 35 -2.901 -12.509 7.016 266 HA ARG 35 HA ARG 35 -4.867 -10.978 5.526 267 1HB ARG 35 1HB ARG 35 -4.941 -12.306 8.278 268 2HB ARG 35 2HB ARG 35 -6.248 -11.281 7.704 269 1HG ARG 35 1HG ARG 35 -7.091 -13.258 7.017 270 2HG ARG 35 2HG ARG 35 -6.227 -12.801 5.561 271 1HD ARG 35 1HD ARG 35 -5.085 -14.724 5.640 272 2HD ARG 35 2HD ARG 35 -4.335 -14.244 7.156 273 HE ARG 35 HE ARG 35 -6.545 -16.118 6.762 274 1HH1 ARG 35 2HH2 ARG 35 -4.976 -14.174 9.242 275 2HH1 ARG 35 1HH2 ARG 35 -5.632 -15.128 10.536 276 1HH2 ARG 35 2HH1 ARG 35 -7.431 -17.252 8.470 277 2HH2 ARG 35 1HH1 ARG 35 -7.034 -16.769 10.097 278 H TYR 36 H TYR 36 -5.435 -8.942 5.674 279 HA TYR 36 HA TYR 36 -5.370 -6.710 6.168 280 1HB TYR 36 1HB TYR 36 -7.026 -7.289 7.687 281 2HB TYR 36 2HB TYR 36 -5.923 -8.074 8.788 282 HD1 TYR 36 1HD TYR 36 -5.109 -6.984 10.666 283 HD2 TYR 36 2HD TYR 36 -6.741 -4.653 7.431 284 HE1 TYR 36 1HE TYR 36 -4.941 -4.929 12.069 285 HE2 TYR 36 2HE TYR 36 -6.583 -2.602 8.828 286 HH TYR 36 HH TYR 36 -6.223 -1.803 10.948 287 1HN NH2 37 NH1 NHE 37 -3.117 -6.422 5.353 288 2HN NH2 37 NH2 NHE 37 -1.934 -6.024 6.598 Start of MODEL 20 1 1H TYR 1 1H TYR 1 15.949 -11.734 10.236 2 2H TYR 1 2H TYR 1 14.366 -12.174 10.043 3 3H TYR 1 3H TYR 1 15.117 -11.330 8.859 4 HA TYR 1 HA TYR 1 14.555 -10.307 11.551 5 1HB TYR 1 1HB TYR 1 16.039 -9.178 9.176 6 2HB TYR 1 2HB TYR 1 15.124 -8.098 10.206 7 HD1 TYR 1 1HD TYR 1 18.208 -10.045 9.948 8 HD2 TYR 1 2HD TYR 1 15.615 -7.899 12.665 9 HE1 TYR 1 1HE TYR 1 20.047 -9.887 11.621 10 HE2 TYR 1 2HE TYR 1 17.441 -7.721 14.290 11 HH TYR 1 HH TYR 1 19.783 -7.897 14.503 12 HA PRO 2 HA PRO 2 10.576 -9.374 9.811 13 1HB PRO 2 1HB PRO 2 9.801 -7.249 11.417 14 2HB PRO 2 2HB PRO 2 9.753 -8.961 11.914 15 1HG PRO 2 1HG PRO 2 11.690 -6.837 12.713 16 2HG PRO 2 2HG PRO 2 11.191 -8.310 13.589 17 1HD PRO 2 1HD PRO 2 13.549 -7.892 12.028 18 2HD PRO 2 2HD PRO 2 13.013 -9.433 12.760 19 H ALA 3 H ALA 3 9.390 -7.582 8.815 20 HA ALA 3 HA ALA 3 10.911 -5.222 7.937 21 1HB ALA 3 1HB ALA 3 10.429 -5.703 5.571 22 2HB ALA 3 2HB ALA 3 11.435 -6.982 6.269 23 3HB ALA 3 3HB ALA 3 9.698 -7.259 6.011 24 H LYS 4 H LYS 4 9.511 -3.894 9.008 25 HA LYS 4 HA LYS 4 6.637 -4.287 9.013 26 1HB LYS 4 1HB LYS 4 8.338 -1.856 9.773 27 2HB LYS 4 2HB LYS 4 6.600 -1.930 9.952 28 1HG LYS 4 1HG LYS 4 7.036 -2.678 12.019 29 2HG LYS 4 2HG LYS 4 7.144 -4.236 11.238 30 1HD LYS 4 1HD LYS 4 9.294 -4.470 11.860 31 2HD LYS 4 2HD LYS 4 9.769 -2.972 11.071 32 1HE LYS 4 1HE LYS 4 8.564 -3.202 13.856 33 2HE LYS 4 2HE LYS 4 10.283 -2.974 13.487 34 1HZ LYS 4 1HZ LYS 4 8.933 -0.962 12.141 35 2HZ LYS 4 2HZ LYS 4 8.222 -1.008 13.609 36 3HZ LYS 4 3HZ LYS 4 9.852 -0.791 13.483 37 HA PRO 5 HA PRO 5 5.679 -2.434 5.180 38 1HB PRO 5 1HB PRO 5 3.193 -1.350 5.624 39 2HB PRO 5 2HB PRO 5 3.510 -3.074 5.397 40 1HG PRO 5 1HG PRO 5 2.901 -1.599 7.915 41 2HG PRO 5 2HG PRO 5 2.584 -3.304 7.492 42 1HD PRO 5 1HD PRO 5 4.690 -2.285 9.074 43 2HD PRO 5 2HD PRO 5 4.570 -3.943 8.422 44 H GLU 6 H GLU 6 6.020 -0.598 4.017 45 HA GLU 6 HA GLU 6 7.273 1.594 5.274 46 1HB GLU 6 1HB GLU 6 7.231 0.705 2.722 47 2HB GLU 6 2HB GLU 6 5.990 1.926 2.574 48 1HG GLU 6 1HG GLU 6 7.716 3.344 2.180 49 2HG GLU 6 2HG GLU 6 7.913 3.364 3.926 50 H ALA 7 H ALA 7 6.586 3.779 5.548 51 HA ALA 7 HA ALA 7 3.960 4.759 5.062 52 1HB ALA 7 1HB ALA 7 2.753 3.751 6.619 53 2HB ALA 7 2HB ALA 7 4.169 3.073 7.450 54 3HB ALA 7 3HB ALA 7 3.607 4.722 7.827 55 HA PRO 8 HA PRO 8 7.170 7.855 6.163 56 1HB PRO 8 1HB PRO 8 6.388 9.720 4.245 57 2HB PRO 8 2HB PRO 8 7.617 8.446 4.021 58 1HG PRO 8 1HG PRO 8 4.819 8.518 2.987 59 2HG PRO 8 2HG PRO 8 6.239 7.657 2.349 60 1HD PRO 8 1HD PRO 8 4.073 6.664 3.906 61 2HD PRO 8 2HD PRO 8 5.564 5.771 3.472 62 H GLY 9 H GLY 9 6.847 9.375 7.691 63 1HA GLY 9 1HA GLY 9 4.076 10.345 8.281 64 2HA GLY 9 2HA GLY 9 5.327 10.022 9.493 65 H GLU 10 H GLU 10 3.800 12.517 8.561 66 HA GLU 10 HA GLU 10 4.043 14.692 8.088 67 1HB GLU 10 1HB GLU 10 5.378 14.180 10.339 68 2HB GLU 10 2HB GLU 10 6.736 14.762 9.397 69 1HG GLU 10 1HG GLU 10 6.120 16.852 9.966 70 2HG GLU 10 2HG GLU 10 4.720 16.683 8.916 71 H ASP 11 H ASP 11 5.447 12.745 6.170 72 HA ASP 11 HA ASP 11 6.791 14.718 4.423 73 1HB ASP 11 1HB ASP 11 8.396 13.419 6.087 74 2HB ASP 11 2HB ASP 11 8.203 12.099 4.957 75 H ALA 12 H ALA 12 4.311 13.791 4.009 76 HA ALA 12 HA ALA 12 4.394 12.589 1.423 77 1HB ALA 12 1HB ALA 12 3.865 10.774 3.775 78 2HB ALA 12 2HB ALA 12 2.929 10.556 2.289 79 3HB ALA 12 3HB ALA 12 4.701 10.484 2.223 80 H SER 13 H SER 13 2.803 13.589 0.417 81 HA SER 13 HA SER 13 0.687 14.985 1.578 82 1HB SER 13 1HB SER 13 0.084 14.098 -1.134 83 2HB SER 13 2HB SER 13 0.492 15.709 -0.535 84 HG SER 13 HG SER 13 2.042 13.887 -1.870 85 HA PRO 14 HA PRO 14 -2.542 12.112 2.297 86 1HB PRO 14 1HB PRO 14 -4.814 13.155 1.078 87 2HB PRO 14 2HB PRO 14 -4.110 13.718 2.619 88 1HG PRO 14 1HG PRO 14 -3.982 15.002 -0.069 89 2HG PRO 14 2HG PRO 14 -3.884 15.744 1.552 90 1HD PRO 14 1HD PRO 14 -1.757 15.164 -0.204 91 2HD PRO 14 2HD PRO 14 -1.589 15.642 1.508 92 H GLU 15 H GLU 15 -1.809 12.793 -1.021 93 HA GLU 15 HA GLU 15 -3.233 10.628 -2.280 94 1HB GLU 15 1HB GLU 15 -1.617 12.862 -3.050 95 2HB GLU 15 2HB GLU 15 -0.761 11.443 -3.647 96 1HG GLU 15 1HG GLU 15 -2.612 10.761 -4.988 97 2HG GLU 15 2HG GLU 15 -3.739 11.798 -4.131 98 H GLU 16 H GLU 16 -0.112 10.837 -0.560 99 HA GLU 16 HA GLU 16 0.896 8.328 -1.575 100 1HB GLU 16 1HB GLU 16 1.986 10.438 -0.113 101 2HB GLU 16 2HB GLU 16 1.768 9.189 1.112 102 1HG GLU 16 1HG GLU 16 3.990 9.001 0.227 103 2HG GLU 16 2HG GLU 16 3.067 7.586 -0.253 104 H LEU 17 H LEU 17 -1.140 9.281 1.214 105 HA LEU 17 HA LEU 17 -1.071 6.761 2.548 106 1HB LEU 17 1HB LEU 17 -2.200 9.159 3.114 107 2HB LEU 17 2HB LEU 17 -3.613 8.361 2.454 108 HG LEU 17 HG LEU 17 -2.561 6.400 4.180 109 1HD1 LEU 17 1HD1 LEU 17 -1.874 7.416 6.212 110 2HD1 LEU 17 2HD1 LEU 17 -0.920 8.201 4.943 111 3HD1 LEU 17 3HD1 LEU 17 -2.311 9.043 5.651 112 1HD2 LEU 17 1HD2 LEU 17 -4.829 6.650 4.312 113 2HD2 LEU 17 2HD2 LEU 17 -4.359 7.449 5.826 114 3HD2 LEU 17 3HD2 LEU 17 -4.778 8.428 4.406 115 H SER 18 H SER 18 -3.117 7.904 -0.160 116 HA SER 18 HA SER 18 -4.691 5.533 -0.440 117 1HB SER 18 1HB SER 18 -3.912 7.419 -2.681 118 2HB SER 18 2HB SER 18 -5.406 6.483 -2.504 119 HG SER 18 HG SER 18 -6.057 7.891 -0.880 120 H ARG 19 H ARG 19 -1.395 6.242 -1.343 121 HA ARG 19 HA ARG 19 -1.086 4.059 -3.262 122 1HB ARG 19 1HB ARG 19 0.886 5.029 -3.685 123 2HB ARG 19 2HB ARG 19 0.321 6.338 -2.711 124 1HG ARG 19 1HG ARG 19 2.375 6.072 -1.834 125 2HG ARG 19 2HG ARG 19 1.527 5.035 -0.701 126 1HD ARG 19 1HD ARG 19 2.392 3.091 -1.529 127 2HD ARG 19 2HD ARG 19 2.647 3.771 -3.152 128 HE ARG 19 HE ARG 19 4.241 5.072 -1.092 129 1HH1 ARG 19 2HH2 ARG 19 4.193 2.491 -3.396 130 2HH1 ARG 19 1HH2 ARG 19 5.930 2.421 -3.576 131 1HH2 ARG 19 2HH1 ARG 19 6.463 4.995 -1.289 132 2HH2 ARG 19 1HH1 ARG 19 7.211 3.818 -2.326 133 H TYR 20 H TYR 20 -0.827 4.464 0.199 134 HA TYR 20 HA TYR 20 0.660 2.060 0.761 135 1HB TYR 20 1HB TYR 20 0.633 3.933 2.322 136 2HB TYR 20 2HB TYR 20 -1.111 3.810 2.510 137 HD1 TYR 20 1HD TYR 20 -2.129 2.283 4.047 138 HD2 TYR 20 2HD TYR 20 2.074 1.976 3.103 139 HE1 TYR 20 1HE TYR 20 -1.823 0.640 5.906 140 HE2 TYR 20 2HE TYR 20 2.363 0.402 4.954 141 HH TYR 20 HH TYR 20 1.105 -0.051 7.239 142 H TYR 21 H TYR 21 -2.812 2.867 1.154 143 HA TYR 21 HA TYR 21 -3.830 0.358 1.868 144 1HB TYR 21 1HB TYR 21 -4.876 2.722 0.324 145 2HB TYR 21 2HB TYR 21 -5.821 1.247 0.291 146 HD1 TYR 21 1HD TYR 21 -6.279 0.088 2.619 147 HD2 TYR 21 2HD TYR 21 -5.357 4.263 2.073 148 HE1 TYR 21 1HE TYR 21 -7.361 0.590 4.787 149 HE2 TYR 21 2HE TYR 21 -6.529 4.775 4.224 150 HH TYR 21 HH TYR 21 -7.177 2.530 6.546 151 H ALA 22 H ALA 22 -2.999 1.478 -1.436 152 HA ALA 22 HA ALA 22 -3.928 -0.924 -2.736 153 1HB ALA 22 1HB ALA 22 -1.712 0.552 -4.042 154 2HB ALA 22 2HB ALA 22 -3.346 0.179 -4.620 155 3HB ALA 22 3HB ALA 22 -3.075 1.585 -3.569 156 H SER 23 H SER 23 -0.738 0.153 -1.534 157 HA SER 23 HA SER 23 0.714 -2.188 -2.289 158 1HB SER 23 1HB SER 23 1.431 0.232 -1.197 159 2HB SER 23 2HB SER 23 1.615 -0.840 0.201 160 HG SER 23 HG SER 23 2.680 -1.351 -2.385 161 H LEU 24 H LEU 24 -1.191 -1.502 0.662 162 HA LEU 24 HA LEU 24 -0.505 -3.582 2.308 163 1HB LEU 24 1HB LEU 24 -2.282 -2.943 3.502 164 2HB LEU 24 2HB LEU 24 -2.527 -1.734 2.273 165 HG LEU 24 HG LEU 24 -4.102 -3.450 1.126 166 1HD1 LEU 24 1HD1 LEU 24 -4.607 -5.417 2.053 167 2HD1 LEU 24 2HD1 LEU 24 -3.192 -5.219 3.103 168 3HD1 LEU 24 3HD1 LEU 24 -4.779 -4.734 3.683 169 1HD2 LEU 24 1HD2 LEU 24 -5.953 -2.978 2.901 170 2HD2 LEU 24 2HD2 LEU 24 -4.694 -1.958 3.649 171 3HD2 LEU 24 3HD2 LEU 24 -5.219 -1.689 1.970 172 H ARG 25 H ARG 25 -2.639 -3.855 -0.505 173 HA ARG 25 HA ARG 25 -3.224 -6.665 -0.142 174 1HB ARG 25 1HB ARG 25 -4.561 -4.950 -1.525 175 2HB ARG 25 2HB ARG 25 -3.304 -5.099 -2.762 176 1HG ARG 25 1HG ARG 25 -3.713 -7.619 -2.720 177 2HG ARG 25 2HG ARG 25 -5.081 -7.326 -1.648 178 1HD ARG 25 1HD ARG 25 -6.232 -6.064 -3.356 179 2HD ARG 25 2HD ARG 25 -4.799 -5.997 -4.379 180 HE ARG 25 HE ARG 25 -6.688 -8.204 -4.147 181 1HH1 ARG 25 2HH2 ARG 25 -3.473 -7.364 -5.205 182 2HH1 ARG 25 1HH2 ARG 25 -3.305 -8.772 -6.212 183 1HH2 ARG 25 2HH1 ARG 25 -6.467 -9.989 -5.441 184 2HH2 ARG 25 1HH1 ARG 25 -5.023 -10.220 -6.352 185 H HIS 26 H HIS 26 -0.866 -4.890 -2.103 186 HA HIS 26 HA HIS 26 0.343 -7.210 -3.290 187 1HB HIS 26 1HB HIS 26 0.454 -4.537 -3.821 188 2HB HIS 26 2HB HIS 26 1.948 -4.702 -2.914 189 HD1 HIS 26 1HD HIS 26 3.786 -4.734 -4.833 190 HE1 HIS 26 1HE HIS 26 2.053 -7.637 -7.411 191 H TYR 27 H TYR 27 0.779 -5.568 -0.244 192 HA TYR 27 HA TYR 27 3.153 -6.839 0.670 193 1HB TYR 27 1HB TYR 27 1.593 -4.742 1.508 194 2HB TYR 27 2HB TYR 27 1.058 -5.961 2.640 195 HD1 TYR 27 1HD TYR 27 3.633 -3.641 1.694 196 HD2 TYR 27 2HD TYR 27 2.807 -7.151 4.064 197 HE1 TYR 27 1HE TYR 27 5.735 -3.268 2.961 198 HE2 TYR 27 2HE TYR 27 4.919 -6.756 5.362 199 HH TYR 27 HH TYR 27 7.166 -4.101 4.610 200 H LEU 28 H LEU 28 -0.306 -7.442 1.401 201 HA LEU 28 HA LEU 28 -0.027 -9.872 2.837 202 1HB LEU 28 1HB LEU 28 -2.120 -8.891 2.964 203 2HB LEU 28 2HB LEU 28 -2.179 -8.506 1.259 204 HG LEU 28 HG LEU 28 -2.532 -10.934 0.730 205 1HD1 LEU 28 1HD1 LEU 28 -1.646 -11.721 3.078 206 2HD1 LEU 28 2HD1 LEU 28 -3.315 -11.413 3.598 207 3HD1 LEU 28 3HD1 LEU 28 -2.982 -12.573 2.290 208 1HD2 LEU 28 1HD2 LEU 28 -4.931 -10.880 1.776 209 2HD2 LEU 28 2HD2 LEU 28 -4.453 -9.249 2.289 210 3HD2 LEU 28 3HD2 LEU 28 -4.432 -9.677 0.568 211 H ASN 29 H ASN 29 -0.303 -9.348 -0.710 212 HA ASN 29 HA ASN 29 -0.008 -12.183 -1.318 213 1HB ASN 29 1HB ASN 29 -0.350 -9.640 -2.819 214 2HB ASN 29 2HB ASN 29 0.704 -10.785 -3.628 215 1HD2 ASN 29 1HD2 ASN 29 -2.576 -10.001 -3.040 216 2HD2 ASN 29 2HD2 ASN 29 -3.193 -11.550 -3.659 217 H LEU 30 H LEU 30 2.326 -9.904 -0.314 218 HA LEU 30 HA LEU 30 4.592 -11.203 -1.675 219 1HB LEU 30 1HB LEU 30 4.958 -9.003 -1.639 220 2HB LEU 30 2HB LEU 30 4.057 -8.697 -0.202 221 HG LEU 30 HG LEU 30 6.619 -10.102 0.343 222 1HD1 LEU 30 1HD1 LEU 30 7.644 -8.832 -1.267 223 2HD1 LEU 30 2HD1 LEU 30 6.533 -7.450 -1.082 224 3HD1 LEU 30 3HD1 LEU 30 7.774 -7.770 0.142 225 1HD2 LEU 30 1HD2 LEU 30 6.703 -8.306 2.104 226 2HD2 LEU 30 2HD2 LEU 30 5.167 -7.681 1.489 227 3HD2 LEU 30 3HD2 LEU 30 5.240 -9.301 2.167 228 H VAL 31 H VAL 31 3.123 -11.065 1.526 229 HA VAL 31 HA VAL 31 5.037 -13.174 2.500 230 HB VAL 31 HB VAL 31 3.372 -11.068 3.826 231 1HG1 VAL 31 1HG1 VAL 31 3.882 -11.984 6.068 232 2HG1 VAL 31 2HG1 VAL 31 2.752 -13.003 5.173 233 3HG1 VAL 31 3HG1 VAL 31 4.451 -13.493 5.308 234 1HG2 VAL 31 1HG2 VAL 31 5.388 -10.232 4.488 235 2HG2 VAL 31 2HG2 VAL 31 6.099 -11.830 4.784 236 3HG2 VAL 31 3HG2 VAL 31 6.025 -11.196 3.145 237 H THR 32 H THR 32 1.831 -12.957 1.276 238 HA THR 32 HA THR 32 0.075 -14.334 1.191 239 HB THR 32 HB THR 32 1.524 -15.510 -0.236 240 HG1 THR 32 1HG THR 32 0.050 -16.881 -0.412 241 1HG2 THR 32 1HG2 THR 32 3.449 -16.088 1.092 242 2HG2 THR 32 2HG2 THR 32 2.467 -17.152 2.133 243 3HG2 THR 32 3HG2 THR 32 2.753 -17.557 0.424 244 H ARG 33 H ARG 33 0.872 -13.452 3.746 245 HA ARG 33 HA ARG 33 -0.807 -14.985 5.556 246 1HB ARG 33 1HB ARG 33 1.869 -15.909 5.155 247 2HB ARG 33 2HB ARG 33 1.908 -15.150 6.711 248 1HG ARG 33 1HG ARG 33 -0.423 -16.994 6.135 249 2HG ARG 33 2HG ARG 33 1.168 -17.716 6.223 250 1HD ARG 33 1HD ARG 33 1.503 -16.590 8.458 251 2HD ARG 33 2HD ARG 33 -0.189 -16.101 8.421 252 HE ARG 33 HE ARG 33 0.931 -18.743 8.950 253 1HH1 ARG 33 2HH2 ARG 33 -2.016 -17.199 7.902 254 2HH1 ARG 33 1HH2 ARG 33 -3.002 -18.627 8.162 255 1HH2 ARG 33 2HH1 ARG 33 -0.359 -20.518 9.360 256 2HH2 ARG 33 1HH1 ARG 33 -2.065 -20.448 9.067 257 H GLN 34 H GLN 34 -0.429 -12.174 4.748 258 HA GLN 34 HA GLN 34 0.116 -10.973 7.418 259 1HB GLN 34 1HB GLN 34 1.674 -10.511 5.241 260 2HB GLN 34 2HB GLN 34 0.468 -9.245 4.999 261 1HG GLN 34 1HG GLN 34 1.984 -9.705 7.612 262 2HG GLN 34 2HG GLN 34 2.498 -8.583 6.357 263 1HE2 GLN 34 1HE2 GLN 34 0.535 -8.857 9.218 264 2HE2 GLN 34 2HE2 GLN 34 -0.282 -7.322 8.917 265 H ARG 35 H ARG 35 -1.771 -10.505 8.320 266 HA ARG 35 HA ARG 35 -3.591 -8.722 6.932 267 1HB ARG 35 1HB ARG 35 -4.359 -11.096 6.366 268 2HB ARG 35 2HB ARG 35 -4.641 -11.343 8.093 269 1HG ARG 35 1HG ARG 35 -6.172 -9.214 7.895 270 2HG ARG 35 2HG ARG 35 -6.032 -9.477 6.147 271 1HD ARG 35 1HD ARG 35 -6.793 -11.908 6.654 272 2HD ARG 35 2HD ARG 35 -7.175 -11.309 8.281 273 HE ARG 35 HE ARG 35 -8.327 -9.762 6.062 274 1HH1 ARG 35 2HH2 ARG 35 -8.946 -12.395 8.262 275 2HH1 ARG 35 1HH2 ARG 35 -10.679 -12.240 8.164 276 1HH2 ARG 35 2HH1 ARG 35 -10.573 -9.724 5.762 277 2HH2 ARG 35 1HH1 ARG 35 -11.567 -10.778 6.710 278 H TYR 36 H TYR 36 -4.596 -7.426 8.376 279 HA TYR 36 HA TYR 36 -3.676 -6.993 10.980 280 1HB TYR 36 1HB TYR 36 -4.934 -5.426 9.447 281 2HB TYR 36 2HB TYR 36 -6.406 -6.315 9.815 282 HD1 TYR 36 1HD TYR 36 -3.656 -4.255 11.287 283 HD2 TYR 36 2HD TYR 36 -7.622 -5.865 11.850 284 HE1 TYR 36 1HE TYR 36 -3.974 -2.783 13.270 285 HE2 TYR 36 2HE TYR 36 -7.943 -4.396 13.822 286 HH TYR 36 HH TYR 36 -7.076 -2.598 14.982 287 1HN NH2 37 NH1 NHE 37 -4.172 -7.866 13.014 288 2HN NH2 37 NH2 NHE 37 -5.428 -9.089 13.194
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