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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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6819 |
1jlo ![]() ![]() |
5113 | cing | 1-original | 7 | MR format | nomenclature mapping |
Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 1H HIS 1 1H HIS 1 -3.671 10.055 -1.316 2 2H HIS 1 2H HIS 1 -2.853 10.452 -2.695 3 3H HIS 1 3H HIS 1 -4.502 10.549 -2.656 4 HA HIS 1 HA HIS 1 -3.825 8.594 -3.902 5 1HB HIS 1 2HB HIS 1 -2.665 6.756 -2.904 6 2HB HIS 1 1HB HIS 1 -1.687 8.227 -3.032 7 HD1 HIS 1 HD1 HIS 1 -3.337 5.941 -0.309 8 HD2 HIS 1 HD2 HIS 1 -0.185 8.748 -1.019 9 HE1 HIS 1 HE1 HIS 1 -1.648 5.889 1.615 10 HE2 HIS 1 HE2 HIS 1 0.286 7.557 1.299 11 HA HYP 2 HA HYP 2 -7.555 6.316 -2.792 12 1HB HYP 2 1HB HYP 2 -5.732 4.159 -3.797 13 2HB HYP 2 2HB HYP 2 -7.404 4.353 -4.372 14 1HD HYP 2 1HD HYP 2 -4.081 5.722 -4.093 15 2HD HYP 2 2HD HYP 2 -4.295 7.093 -5.075 16 HOD HYP 2 HOD HYP 2 -8.890 4.062 0.803 17 HG HYP 2 HG HYP 2 -5.351 5.113 -5.944 18 HA HYP 3 HA HYP 3 -6.353 3.634 0.890 19 1HB HYP 3 1HB HYP 3 -7.315 1.091 -0.462 20 2HB HYP 3 2HB HYP 3 -7.640 1.705 1.158 21 1HD HYP 3 1HD HYP 3 -8.171 3.069 -2.602 22 2HD HYP 3 2HD HYP 3 -8.982 4.439 -1.814 23 HOD HYP 3 HOD HYP 3 -7.480 5.987 -6.273 24 HG HYP 3 HG HYP 3 -9.490 1.872 -0.895 25 H CYS 4 H CYS 4 -4.190 2.910 1.271 26 HA CYS 4 HA CYS 4 -2.686 2.016 -1.167 27 1HB CYS 4 1HB CYS 4 -1.554 3.613 0.438 28 2HB CYS 4 2HB CYS 4 -1.450 2.279 1.597 29 H CYS 5 H CYS 5 -4.184 0.448 1.706 30 HA CYS 5 HA CYS 5 -2.904 -2.066 0.777 31 1HB CYS 5 1HB CYS 5 -4.422 -1.807 3.447 32 2HB CYS 5 2HB CYS 5 -3.304 -3.045 2.921 33 H LEU 6 H LEU 6 -4.274 -2.703 -0.676 34 HA LEU 6 HA LEU 6 -7.181 -2.262 -0.475 35 1HB LEU 6 1HB LEU 6 -6.002 -0.957 -2.402 36 2HB LEU 6 2HB LEU 6 -5.546 -2.468 -3.061 37 HG LEU 6 HG LEU 6 -7.798 -3.083 -3.218 38 1HD1 LEU 6 1HD2 LEU 6 -9.062 -1.770 -1.482 39 2HD1 LEU 6 2HD2 LEU 6 -9.775 -1.412 -3.058 40 3HD1 LEU 6 3HD2 LEU 6 -8.652 -0.245 -2.310 41 1HD2 LEU 6 1HD1 LEU 6 -7.181 -0.492 -4.648 42 2HD2 LEU 6 2HD1 LEU 6 -6.792 -2.174 -5.137 43 3HD2 LEU 6 3HD1 LEU 6 -8.485 -1.636 -5.141 44 H TYR 7 H TYR 7 -7.906 -4.122 -0.482 45 HA TYR 7 HA TYR 7 -8.330 -6.414 -0.432 46 1HB TYR 7 1HB TYR 7 -5.892 -6.857 -2.152 47 2HB TYR 7 2HB TYR 7 -7.343 -7.860 -1.935 48 HD1 TYR 7 HD1 TYR 7 -5.470 -6.265 -4.290 49 HD2 TYR 7 HD2 TYR 7 -9.526 -5.958 -2.873 50 HE1 TYR 7 HE1 TYR 7 -6.078 -5.081 -6.311 51 HE2 TYR 7 HE2 TYR 7 -10.119 -4.739 -4.927 52 HH TYR 7 HH TYR 7 -9.418 -3.938 -6.867 53 H GLY 8 H GLY 8 -6.356 -5.064 1.093 54 1HA GLY 8 1HA GLY 8 -5.212 -5.489 3.197 55 2HA GLY 8 2HA GLY 8 -4.797 -7.118 2.641 56 H LYS 9 H LYS 9 -3.978 -5.688 -0.030 57 HA LYS 9 HA LYS 9 -1.155 -5.871 0.904 58 1HB LYS 9 1HB LYS 9 -2.664 -6.611 -1.754 59 2HB LYS 9 2HB LYS 9 -0.958 -6.920 -1.516 60 1HG LYS 9 1HG LYS 9 -1.345 -8.652 0.138 61 2HG LYS 9 2HG LYS 9 -2.980 -8.145 0.385 62 1HD LYS 9 1HD LYS 9 -3.040 -10.202 -0.864 63 2HD LYS 9 2HD LYS 9 -3.638 -8.946 -1.901 64 1HE LYS 9 2HE LYS 9 -1.277 -8.815 -3.081 65 2HE LYS 9 1HE LYS 9 -0.681 -10.061 -2.013 66 1HZ LYS 9 1HZ LYS 9 -2.394 -11.572 -2.901 67 2HZ LYS 9 2HZ LYS 9 -2.959 -10.391 -3.909 68 3HZ LYS 9 3HZ LYS 9 -1.428 -10.980 -4.103 69 H CYS 10 H CYS 10 0.245 -5.315 -0.202 70 HA CYS 10 HA CYS 10 0.400 -2.438 -0.161 71 1HB CYS 10 1HB CYS 10 1.734 -3.672 1.120 72 2HB CYS 10 2HB CYS 10 2.368 -4.631 -0.160 73 H ARG 11 H ARG 11 -0.493 -1.601 -2.006 74 HA ARG 11 HA ARG 11 0.859 -1.922 -4.610 75 1HB ARG 11 2HB ARG 11 -1.006 -0.233 -5.244 76 2HB ARG 11 1HB ARG 11 -1.244 -1.962 -5.159 77 1HG ARG 11 1HG ARG 11 -2.377 -1.550 -2.854 78 2HG ARG 11 2HG ARG 11 -2.196 0.173 -3.171 79 1HD ARG 11 1HD ARG 11 -4.336 -0.461 -3.597 80 2HD ARG 11 2HD ARG 11 -3.579 0.194 -5.052 81 HE ARG 11 HE ARG 11 -3.348 -2.671 -4.673 82 1HH1 ARG 11 1HH2 ARG 11 -4.949 -0.151 -6.579 83 2HH1 ARG 11 2HH2 ARG 11 -5.084 -1.259 -8.035 84 1HH2 ARG 11 2HH1 ARG 11 -3.688 -3.947 -6.398 85 2HH2 ARG 11 1HH1 ARG 11 -4.417 -3.264 -7.937 86 H ARG 12 H ARG 12 1.880 -0.425 -5.564 87 HA ARG 12 HA ARG 12 3.222 1.552 -4.181 88 1HB ARG 12 1HB ARG 12 4.703 1.413 -6.134 89 2HB ARG 12 2HB ARG 12 4.270 -0.174 -5.618 90 1HG ARG 12 1HG ARG 12 3.061 1.253 -8.086 91 2HG ARG 12 2HG ARG 12 4.489 0.250 -8.111 92 1HD ARG 12 2HD ARG 12 3.061 -1.756 -7.234 93 2HD ARG 12 1HD ARG 12 1.639 -0.712 -7.389 94 HE ARG 12 HE ARG 12 3.018 -0.649 -9.936 95 1HH1 ARG 12 2HH2 ARG 12 1.135 -2.923 -7.953 96 2HH1 ARG 12 1HH2 ARG 12 0.587 -3.814 -9.461 97 1HH2 ARG 12 1HH1 ARG 12 2.337 -1.747 -11.589 98 2HH2 ARG 12 2HH1 ARG 12 1.223 -3.190 -11.380 99 H TYR 13 H TYR 13 1.199 2.834 -3.990 100 HA TYR 13 HA TYR 13 0.843 5.052 -6.014 101 1HB TYR 13 1HB TYR 13 -0.491 4.711 -3.249 102 2HB TYR 13 2HB TYR 13 -0.673 5.953 -4.369 103 HD1 TYR 13 HD1 TYR 13 -2.328 3.348 -3.054 104 HD2 TYR 13 HD2 TYR 13 -1.312 4.774 -6.989 105 HE1 TYR 13 HE1 TYR 13 -4.273 2.204 -3.975 106 HE2 TYR 13 HE2 TYR 13 -3.250 3.570 -7.908 107 HH TYR 13 HH TYR 13 -5.451 1.728 -5.795 108 HA HYP 14 HA HYP 14 3.917 7.453 -4.625 109 1HB HYP 14 1HB HYP 14 3.127 10.144 -4.612 110 2HB HYP 14 2HB HYP 14 3.437 9.205 -6.070 111 1HD HYP 14 1HD HYP 14 -0.097 7.676 -5.286 112 2HD HYP 14 2HD HYP 14 1.098 7.213 -6.438 113 HOD HYP 14 HOD HYP 14 1.678 9.270 -7.460 114 HG HYP 14 HG HYP 14 0.776 9.672 -4.803 115 H GLY 15 H GLY 15 4.489 6.919 -2.671 116 1HA GLY 15 1HA GLY 15 5.472 7.842 -0.519 117 2HA GLY 15 2HA GLY 15 4.018 8.808 -0.271 118 H CYS 16 H CYS 16 3.690 5.391 -1.235 119 HA CYS 16 HA CYS 16 2.654 4.634 1.465 120 1HB CYS 16 1HB CYS 16 1.103 4.432 -0.419 121 2HB CYS 16 2HB CYS 16 2.235 3.551 -1.440 122 H SER 17 H SER 17 5.533 4.429 -0.110 123 HA SER 17 HA SER 17 6.703 1.940 0.984 124 1HB SER 17 2HB SER 17 8.824 3.180 1.163 125 2HB SER 17 1HB SER 17 8.063 3.471 -0.395 126 HG SER 17 HG SER 17 7.241 5.436 0.468 127 H SER 18 H SER 18 5.106 4.481 2.635 128 HA SER 18 HA SER 18 5.720 3.218 5.256 129 1HB SER 18 1HB SER 18 5.668 5.344 6.420 130 2HB SER 18 2HB SER 18 6.730 5.548 5.010 131 HG SER 18 HG SER 18 4.002 6.299 5.153 132 H ALA 19 H ALA 19 3.594 2.765 3.189 133 HA ALA 19 HA ALA 19 1.316 2.561 5.113 134 1HB ALA 19 1HB ALA 19 0.344 0.877 3.624 135 2HB ALA 19 2HB ALA 19 0.717 2.370 2.755 136 3HB ALA 19 3HB ALA 19 1.775 0.927 2.572 137 H SER 20 H SER 20 1.052 0.948 6.404 138 HA SER 20 HA SER 20 3.032 -0.641 7.376 139 1HB SER 20 1HB SER 20 1.396 -1.334 8.895 140 2HB SER 20 2HB SER 20 1.362 0.355 8.616 141 HG SER 20 HG SER 20 -0.424 -1.596 7.543 142 H CYS 21 H CYS 21 0.277 -1.824 5.485 143 HA CYS 21 HA CYS 21 1.025 -4.686 5.234 144 1HB CYS 21 2HB CYS 21 -0.179 -4.575 3.005 145 2HB CYS 21 1HB CYS 21 -1.106 -3.946 4.365 146 H CYS 22 H CYS 22 2.646 -1.999 4.087 147 HA CYS 22 HA CYS 22 4.369 -3.164 1.979 148 1HB CYS 22 1HB CYS 22 3.827 -0.382 3.117 149 2HB CYS 22 2HB CYS 22 5.327 -0.625 2.467 150 H GLN 23 H GLN 23 4.602 -2.398 5.334 151 HA GLN 23 HA GLN 23 7.378 -2.885 5.784 152 1HB GLN 23 1HB GLN 23 5.023 -2.984 7.676 153 2HB GLN 23 2HB GLN 23 6.594 -3.090 8.074 154 1HG GLN 23 2HG GLN 23 5.110 -0.701 6.992 155 2HG GLN 23 1HG GLN 23 5.990 -0.788 8.496 156 1HE2 GLN 23 1HE2 GLN 23 6.160 1.243 6.061 157 2HE2 GLN 23 2HE2 GLN 23 7.692 0.769 5.180 158 H ARG 24 H ARG 24 4.620 -5.225 5.898 159 HA ARG 24 HA ARG 24 4.527 -7.505 5.960 160 1HB ARG 24 2HB ARG 24 5.420 -6.681 3.539 161 2HB ARG 24 1HB ARG 24 6.950 -6.893 4.178 162 1HG ARG 24 2HG ARG 24 6.593 -9.428 4.383 163 2HG ARG 24 1HG ARG 24 4.946 -9.212 3.825 164 1HD ARG 24 2HD ARG 24 6.373 -10.091 2.010 165 2HD ARG 24 1HD ARG 24 5.751 -8.526 1.564 166 HE ARG 24 HE ARG 24 7.974 -7.590 1.583 167 1HH1 ARG 24 1HH2 ARG 24 8.088 -10.848 3.005 168 2HH1 ARG 24 2HH2 ARG 24 9.921 -10.832 2.923 169 1HH2 ARG 24 1HH1 ARG 24 10.054 -7.682 1.538 170 2HH2 ARG 24 2HH1 ARG 24 10.956 -9.159 2.148 171 1HN NH2 25 1HN NH2 25 7.542 -6.667 7.628 172 2HN NH2 25 2HN NH2 25 7.501 -8.369 8.373 Start of MODEL 2 1 1H HIS 1 1H HIS 1 -3.523 9.986 -1.236 2 2H HIS 1 2H HIS 1 -2.728 10.400 -2.624 3 3H HIS 1 3H HIS 1 -4.374 10.519 -2.548 4 HA HIS 1 HA HIS 1 -3.753 8.581 -3.847 5 1HB HIS 1 2HB HIS 1 -2.609 6.699 -2.900 6 2HB HIS 1 1HB HIS 1 -1.607 8.153 -3.044 7 HD1 HIS 1 HD1 HIS 1 -3.243 5.911 -0.264 8 HD2 HIS 1 HD2 HIS 1 -0.025 8.614 -1.081 9 HE1 HIS 1 HE1 HIS 1 -1.504 5.822 1.617 10 HE2 HIS 1 HE2 HIS 1 0.472 7.425 1.234 11 HA HYP 2 HA HYP 2 -7.487 6.335 -2.701 12 1HB HYP 2 1HB HYP 2 -5.735 4.176 -3.811 13 2HB HYP 2 2HB HYP 2 -7.414 4.420 -4.343 14 1HD HYP 2 1HD HYP 2 -4.057 5.709 -4.090 15 2HD HYP 2 2HD HYP 2 -4.252 7.106 -5.037 16 HOD HYP 2 HOD HYP 2 -10.203 3.844 0.095 17 HG HYP 2 HG HYP 2 -5.374 5.175 -5.935 18 HA HYP 3 HA HYP 3 -6.304 3.608 0.919 19 1HB HYP 3 1HB HYP 3 -7.298 1.081 -0.436 20 2HB HYP 3 2HB HYP 3 -7.614 1.695 1.189 21 1HD HYP 3 1HD HYP 3 -8.143 3.082 -2.565 22 2HD HYP 3 2HD HYP 3 -8.924 4.461 -1.761 23 HOD HYP 3 HOD HYP 3 -7.489 6.104 -6.201 24 HG HYP 3 HG HYP 3 -9.475 1.906 -0.847 25 H CYS 4 H CYS 4 -4.156 2.860 1.309 26 HA CYS 4 HA CYS 4 -2.667 1.907 -1.123 27 1HB CYS 4 1HB CYS 4 -1.543 3.557 0.426 28 2HB CYS 4 2HB CYS 4 -1.418 2.257 1.625 29 H CYS 5 H CYS 5 -4.183 0.404 1.758 30 HA CYS 5 HA CYS 5 -2.858 -2.124 0.931 31 1HB CYS 5 1HB CYS 5 -4.488 -1.833 3.514 32 2HB CYS 5 2HB CYS 5 -3.355 -3.077 3.032 33 H LEU 6 H LEU 6 -4.179 -2.658 -0.649 34 HA LEU 6 HA LEU 6 -7.081 -2.171 -0.547 35 1HB LEU 6 1HB LEU 6 -5.819 -0.883 -2.432 36 2HB LEU 6 2HB LEU 6 -5.393 -2.399 -3.095 37 HG LEU 6 HG LEU 6 -7.663 -2.970 -3.293 38 1HD1 LEU 6 1HD2 LEU 6 -9.616 -1.271 -3.119 39 2HD1 LEU 6 2HD2 LEU 6 -8.922 -1.671 -1.548 40 3HD1 LEU 6 3HD2 LEU 6 -8.478 -0.138 -2.341 41 1HD2 LEU 6 1HD1 LEU 6 -7.036 -0.394 -4.724 42 2HD2 LEU 6 2HD1 LEU 6 -6.701 -2.093 -5.215 43 3HD2 LEU 6 3HD1 LEU 6 -8.375 -1.514 -5.178 44 H TYR 7 H TYR 7 -7.862 -3.997 -0.562 45 HA TYR 7 HA TYR 7 -8.372 -6.270 -0.512 46 1HB TYR 7 1HB TYR 7 -5.969 -6.798 -2.264 47 2HB TYR 7 2HB TYR 7 -7.442 -7.755 -2.010 48 HD1 TYR 7 HD1 TYR 7 -5.593 -6.097 -4.393 49 HD2 TYR 7 HD2 TYR 7 -9.630 -5.910 -2.902 50 HE1 TYR 7 HE1 TYR 7 -6.269 -4.901 -6.392 51 HE2 TYR 7 HE2 TYR 7 -10.293 -4.685 -4.931 52 HH TYR 7 HH TYR 7 -9.645 -3.834 -6.868 53 H GLY 8 H GLY 8 -6.378 -5.008 1.030 54 1HA GLY 8 1HA GLY 8 -5.271 -5.506 3.138 55 2HA GLY 8 2HA GLY 8 -4.875 -7.125 2.547 56 H LYS 9 H LYS 9 -4.003 -5.645 -0.106 57 HA LYS 9 HA LYS 9 -1.189 -5.976 0.898 58 1HB LYS 9 1HB LYS 9 -2.559 -6.644 -1.832 59 2HB LYS 9 2HB LYS 9 -0.899 -7.040 -1.433 60 1HG LYS 9 2HG LYS 9 -1.611 -8.705 0.271 61 2HG LYS 9 1HG LYS 9 -3.291 -8.221 0.097 62 1HD LYS 9 1HD LYS 9 -3.237 -8.945 -2.342 63 2HD LYS 9 2HD LYS 9 -1.577 -9.449 -2.155 64 1HE LYS 9 2HE LYS 9 -2.311 -11.156 -0.288 65 2HE LYS 9 1HE LYS 9 -3.970 -10.643 -0.473 66 1HZ LYS 9 1HZ LYS 9 -3.511 -12.605 -1.780 67 2HZ LYS 9 2HZ LYS 9 -2.315 -11.855 -2.637 68 3HZ LYS 9 3HZ LYS 9 -3.884 -11.370 -2.812 69 H CYS 10 H CYS 10 0.274 -5.321 -0.104 70 HA CYS 10 HA CYS 10 0.339 -2.446 -0.045 71 1HB CYS 10 1HB CYS 10 1.687 -3.675 1.240 72 2HB CYS 10 2HB CYS 10 2.348 -4.608 -0.049 73 H ARG 11 H ARG 11 -0.402 -1.414 -1.872 74 HA ARG 11 HA ARG 11 0.793 -2.011 -4.510 75 1HB ARG 11 2HB ARG 11 -1.003 -0.418 -5.162 76 2HB ARG 11 1HB ARG 11 -1.293 -2.132 -4.928 77 1HG ARG 11 2HG ARG 11 -2.732 -1.595 -2.827 78 2HG ARG 11 1HG ARG 11 -2.181 0.086 -2.969 79 1HD ARG 11 2HD ARG 11 -4.380 -0.124 -4.027 80 2HD ARG 11 1HD ARG 11 -3.068 0.177 -5.177 81 HE ARG 11 HE ARG 11 -3.483 -2.662 -5.009 82 1HH1 ARG 11 2HH2 ARG 11 -4.711 0.205 -6.690 83 2HH1 ARG 11 1HH2 ARG 11 -5.072 -0.800 -8.182 84 1HH2 ARG 11 1HH1 ARG 11 -4.044 -3.741 -6.725 85 2HH2 ARG 11 2HH1 ARG 11 -4.719 -2.881 -8.198 86 H ARG 12 H ARG 12 1.870 -0.575 -5.482 87 HA ARG 12 HA ARG 12 3.166 1.533 -4.066 88 1HB ARG 12 2HB ARG 12 4.799 1.621 -6.032 89 2HB ARG 12 1HB ARG 12 4.644 0.111 -5.174 90 1HG ARG 12 1HG ARG 12 4.970 -0.388 -7.450 91 2HG ARG 12 2HG ARG 12 3.364 -0.922 -7.023 92 1HD ARG 12 1HD ARG 12 2.351 1.070 -8.172 93 2HD ARG 12 2HD ARG 12 3.931 1.768 -8.503 94 HE ARG 12 HE ARG 12 2.618 -0.585 -9.899 95 1HH1 ARG 12 1HH2 ARG 12 5.627 1.285 -9.567 96 2HH1 ARG 12 2HH2 ARG 12 6.223 0.632 -11.175 97 1HH2 ARG 12 2HH1 ARG 12 3.397 -1.259 -11.711 98 2HH2 ARG 12 1HH1 ARG 12 5.044 -0.710 -12.304 99 H TYR 13 H TYR 13 1.188 2.726 -4.006 100 HA TYR 13 HA TYR 13 0.823 4.913 -6.060 101 1HB TYR 13 1HB TYR 13 -0.473 4.633 -3.271 102 2HB TYR 13 2HB TYR 13 -0.655 5.863 -4.405 103 HD1 TYR 13 HD1 TYR 13 -2.311 3.275 -3.031 104 HD2 TYR 13 HD2 TYR 13 -1.370 4.687 -6.991 105 HE1 TYR 13 HE1 TYR 13 -4.318 2.199 -3.898 106 HE2 TYR 13 HE2 TYR 13 -3.371 3.548 -7.854 107 HH TYR 13 HH TYR 13 -5.207 2.408 -7.343 108 HA HYP 14 HA HYP 14 3.938 7.309 -4.701 109 1HB HYP 14 1HB HYP 14 3.179 10.005 -4.767 110 2HB HYP 14 2HB HYP 14 3.479 9.021 -6.198 111 1HD HYP 14 1HD HYP 14 -0.076 7.557 -5.383 112 2HD HYP 14 2HD HYP 14 1.115 7.055 -6.524 113 HOD HYP 14 HOD HYP 14 0.248 9.513 -7.149 114 HG HYP 14 HG HYP 14 0.822 9.555 -4.948 115 H GLY 15 H GLY 15 4.489 6.824 -2.727 116 1HA GLY 15 1HA GLY 15 5.448 7.806 -0.587 117 2HA GLY 15 2HA GLY 15 3.987 8.769 -0.379 118 H CYS 16 H CYS 16 3.713 5.317 -1.262 119 HA CYS 16 HA CYS 16 2.638 4.626 1.440 120 1HB CYS 16 1HB CYS 16 1.110 4.367 -0.447 121 2HB CYS 16 2HB CYS 16 2.250 3.475 -1.447 122 H SER 17 H SER 17 5.538 4.408 -0.081 123 HA SER 17 HA SER 17 6.710 1.948 1.074 124 1HB SER 17 2HB SER 17 8.821 3.204 1.255 125 2HB SER 17 1HB SER 17 8.077 3.462 -0.317 126 HG SER 17 HG SER 17 7.913 5.200 1.928 127 H SER 18 H SER 18 5.070 4.503 2.660 128 HA SER 18 HA SER 18 5.674 3.292 5.309 129 1HB SER 18 1HB SER 18 5.594 5.439 6.434 130 2HB SER 18 2HB SER 18 6.664 5.626 5.028 131 HG SER 18 HG SER 18 5.192 7.330 5.240 132 H ALA 19 H ALA 19 3.553 2.803 3.229 133 HA ALA 19 HA ALA 19 1.258 2.612 5.133 134 1HB ALA 19 1HB ALA 19 0.317 0.898 3.663 135 2HB ALA 19 2HB ALA 19 1.765 0.930 2.634 136 3HB ALA 19 3HB ALA 19 0.703 2.374 2.767 137 H SER 20 H SER 20 0.974 1.019 6.444 138 HA SER 20 HA SER 20 2.950 -0.539 7.478 139 1HB SER 20 1HB SER 20 1.296 -1.210 8.986 140 2HB SER 20 2HB SER 20 1.256 0.472 8.673 141 HG SER 20 HG SER 20 -0.839 -0.463 8.774 142 H CYS 21 H CYS 21 0.217 -1.776 5.577 143 HA CYS 21 HA CYS 21 0.995 -4.639 5.387 144 1HB CYS 21 2HB CYS 21 -0.198 -4.570 3.137 145 2HB CYS 21 1HB CYS 21 -1.140 -3.956 4.493 146 H CYS 22 H CYS 22 2.581 -1.946 4.179 147 HA CYS 22 HA CYS 22 4.343 -3.137 2.120 148 1HB CYS 22 1HB CYS 22 3.790 -0.346 3.235 149 2HB CYS 22 2HB CYS 22 5.287 -0.598 2.584 150 H GLN 23 H GLN 23 4.508 -2.367 5.464 151 HA GLN 23 HA GLN 23 7.319 -2.850 5.970 152 1HB GLN 23 1HB GLN 23 4.941 -2.874 7.838 153 2HB GLN 23 2HB GLN 23 6.510 -2.976 8.244 154 1HG GLN 23 1HG GLN 23 5.036 -0.604 7.120 155 2HG GLN 23 2HG GLN 23 5.918 -0.667 8.622 156 1HE2 GLN 23 1HE2 GLN 23 6.092 1.308 6.144 157 2HE2 GLN 23 2HE2 GLN 23 7.612 0.799 5.259 158 H ARG 24 H ARG 24 4.557 -5.108 6.083 159 HA ARG 24 HA ARG 24 5.876 -7.535 6.615 160 1HB ARG 24 2HB ARG 24 3.204 -7.158 5.679 161 2HB ARG 24 1HB ARG 24 3.997 -7.337 4.185 162 1HG ARG 24 1HG ARG 24 2.966 -9.412 4.862 163 2HG ARG 24 2HG ARG 24 4.686 -9.676 4.769 164 1HD ARG 24 2HD ARG 24 3.860 -10.835 6.740 165 2HD ARG 24 1HD ARG 24 4.875 -9.524 7.284 166 HE ARG 24 HE ARG 24 2.984 -8.408 8.288 167 1HH1 ARG 24 1HH2 ARG 24 1.817 -11.160 6.361 168 2HH1 ARG 24 2HH2 ARG 24 0.158 -11.009 7.130 169 1HH2 ARG 24 2HH1 ARG 24 1.065 -8.330 9.094 170 2HH2 ARG 24 1HH1 ARG 24 -0.236 -9.514 8.572 171 1HN NH2 25 1HN NH2 25 7.081 -5.760 3.681 172 2HN NH2 25 2HN NH2 25 7.745 -7.348 3.030 Start of MODEL 3 1 1H HIS 1 1H HIS 1 -2.750 10.404 -2.681 2 2H HIS 1 2H HIS 1 -4.399 10.494 -2.623 3 3H HIS 1 3H HIS 1 -3.553 9.981 -1.300 4 HA HIS 1 HA HIS 1 -3.729 8.562 -3.908 5 1HB HIS 1 2HB HIS 1 -2.565 6.704 -2.942 6 2HB HIS 1 1HB HIS 1 -1.586 8.176 -3.075 7 HD1 HIS 1 HD1 HIS 1 -3.216 5.910 -0.310 8 HD2 HIS 1 HD2 HIS 1 -0.042 8.674 -1.094 9 HE1 HIS 1 HE1 HIS 1 -1.501 5.864 1.595 10 HE2 HIS 1 HE2 HIS 1 0.448 7.503 1.232 11 HA HYP 2 HA HYP 2 -7.438 6.277 -2.803 12 1HB HYP 2 1HB HYP 2 -5.650 4.126 -3.875 13 2HB HYP 2 2HB HYP 2 -7.324 4.349 -4.431 14 1HD HYP 2 1HD HYP 2 -3.983 5.682 -4.143 15 2HD HYP 2 2HD HYP 2 -4.189 7.073 -5.097 16 HOD HYP 2 HOD HYP 2 -9.735 2.817 1.102 17 HG HYP 2 HG HYP 2 -5.272 5.122 -6.001 18 HA HYP 3 HA HYP 3 -6.297 3.593 0.851 19 1HB HYP 3 1HB HYP 3 -7.306 1.055 -0.468 20 2HB HYP 3 2HB HYP 3 -7.633 1.703 1.140 21 1HD HYP 3 1HD HYP 3 -8.094 3.031 -2.650 22 2HD HYP 3 2HD HYP 3 -8.881 4.421 -1.876 23 HOD HYP 3 HOD HYP 3 -7.126 7.097 -5.145 24 HG HYP 3 HG HYP 3 -9.454 1.879 -0.938 25 H CYS 4 H CYS 4 -4.160 2.848 1.272 26 HA CYS 4 HA CYS 4 -2.661 1.818 -1.138 27 1HB CYS 4 1HB CYS 4 -1.588 3.591 0.360 28 2HB CYS 4 2HB CYS 4 -1.398 2.319 1.573 29 H CYS 5 H CYS 5 -4.204 0.414 1.747 30 HA CYS 5 HA CYS 5 -2.948 -2.139 0.897 31 1HB CYS 5 1HB CYS 5 -4.523 -1.839 3.515 32 2HB CYS 5 2HB CYS 5 -3.393 -3.084 3.024 33 H LEU 6 H LEU 6 -4.278 -2.742 -0.608 34 HA LEU 6 HA LEU 6 -7.186 -2.284 -0.472 35 1HB LEU 6 1HB LEU 6 -5.955 -1.000 -2.378 36 2HB LEU 6 2HB LEU 6 -5.499 -2.517 -3.027 37 HG LEU 6 HG LEU 6 -7.763 -3.109 -3.218 38 1HD1 LEU 6 1HD2 LEU 6 -9.715 -1.407 -3.109 39 2HD1 LEU 6 2HD2 LEU 6 -9.034 -1.756 -1.518 40 3HD1 LEU 6 3HD2 LEU 6 -8.587 -0.249 -2.356 41 1HD2 LEU 6 1HD1 LEU 6 -6.701 -2.226 -5.130 42 2HD2 LEU 6 2HD1 LEU 6 -7.107 -0.539 -4.670 43 3HD2 LEU 6 3HD1 LEU 6 -8.396 -1.696 -5.169 44 H TYR 7 H TYR 7 -7.928 -4.135 -0.472 45 HA TYR 7 HA TYR 7 -8.374 -6.423 -0.404 46 1HB TYR 7 1HB TYR 7 -5.957 -6.899 -2.149 47 2HB TYR 7 2HB TYR 7 -7.414 -7.886 -1.906 48 HD1 TYR 7 HD1 TYR 7 -9.628 -6.085 -2.833 49 HD2 TYR 7 HD2 TYR 7 -5.568 -6.209 -4.268 50 HE1 TYR 7 HE1 TYR 7 -10.281 -4.872 -4.873 51 HE2 TYR 7 HE2 TYR 7 -6.232 -5.023 -6.274 52 HH TYR 7 HH TYR 7 -7.907 -4.075 -7.399 53 H GLY 8 H GLY 8 -6.395 -5.103 1.116 54 1HA GLY 8 1HA GLY 8 -5.240 -5.546 3.210 55 2HA GLY 8 2HA GLY 8 -4.827 -7.170 2.642 56 H LYS 9 H LYS 9 -4.018 -5.722 -0.027 57 HA LYS 9 HA LYS 9 -1.177 -5.988 0.899 58 1HB LYS 9 1HB LYS 9 -2.620 -6.643 -1.799 59 2HB LYS 9 2HB LYS 9 -0.940 -7.007 -1.461 60 1HG LYS 9 2HG LYS 9 -1.556 -8.726 0.235 61 2HG LYS 9 1HG LYS 9 -3.240 -8.257 0.146 62 1HD LYS 9 2HD LYS 9 -3.065 -10.257 -1.096 63 2HD LYS 9 1HD LYS 9 -3.383 -8.991 -2.241 64 1HE LYS 9 2HE LYS 9 -0.817 -8.935 -2.872 65 2HE LYS 9 1HE LYS 9 -0.504 -10.183 -1.691 66 1HZ LYS 9 1HZ LYS 9 -0.792 -11.107 -3.890 67 2HZ LYS 9 2HZ LYS 9 -2.313 -10.480 -4.043 68 3HZ LYS 9 3HZ LYS 9 -2.016 -11.663 -2.929 69 H CYS 10 H CYS 10 0.247 -5.329 -0.150 70 HA CYS 10 HA CYS 10 0.344 -2.500 0.048 71 1HB CYS 10 1HB CYS 10 1.736 -3.770 1.201 72 2HB CYS 10 2HB CYS 10 2.346 -4.648 -0.133 73 H ARG 11 H ARG 11 -0.523 -1.449 -1.685 74 HA ARG 11 HA ARG 11 0.282 -1.728 -4.388 75 1HB ARG 11 1HB ARG 11 -1.244 0.651 -3.118 76 2HB ARG 11 2HB ARG 11 -1.216 -0.002 -4.749 77 1HG ARG 11 1HG ARG 11 -2.218 -2.205 -3.360 78 2HG ARG 11 2HG ARG 11 -2.914 -0.898 -2.437 79 1HD ARG 11 1HD ARG 11 -4.418 -0.552 -3.751 80 2HD ARG 11 2HD ARG 11 -3.365 0.118 -4.962 81 HE ARG 11 HE ARG 11 -3.453 -2.814 -4.819 82 1HH1 ARG 11 2HH1 ARG 11 -4.629 0.013 -6.621 83 2HH1 ARG 11 1HH1 ARG 11 -4.952 -0.996 -8.119 84 1HH2 ARG 11 1HH2 ARG 11 -3.925 -3.928 -6.640 85 2HH2 ARG 11 2HH2 ARG 11 -4.580 -3.076 -8.127 86 H ARG 12 H ARG 12 1.499 -0.490 -5.504 87 HA ARG 12 HA ARG 12 3.318 1.476 -4.396 88 1HB ARG 12 1HB ARG 12 3.351 0.583 -7.217 89 2HB ARG 12 2HB ARG 12 4.607 1.531 -6.496 90 1HG ARG 12 2HG ARG 12 5.115 -0.304 -4.859 91 2HG ARG 12 1HG ARG 12 3.889 -1.323 -5.565 92 1HD ARG 12 2HD ARG 12 6.313 -0.201 -7.217 93 2HD ARG 12 1HD ARG 12 6.379 -1.759 -6.444 94 HE ARG 12 HE ARG 12 4.599 -2.659 -7.907 95 1HH1 ARG 12 1HH2 ARG 12 5.759 0.552 -8.915 96 2HH1 ARG 12 2HH2 ARG 12 5.113 0.262 -10.607 97 1HH2 ARG 12 1HH1 ARG 12 3.914 -2.875 -9.858 98 2HH2 ARG 12 2HH1 ARG 12 4.140 -1.545 -11.102 99 H TYR 13 H TYR 13 1.372 2.840 -3.991 100 HA TYR 13 HA TYR 13 0.904 4.982 -6.087 101 1HB TYR 13 1HB TYR 13 -0.379 4.686 -3.295 102 2HB TYR 13 2HB TYR 13 -0.570 5.916 -4.423 103 HD1 TYR 13 HD1 TYR 13 -2.180 3.281 -3.048 104 HD2 TYR 13 HD2 TYR 13 -1.311 4.749 -7.004 105 HE1 TYR 13 HE1 TYR 13 -4.154 2.138 -3.912 106 HE2 TYR 13 HE2 TYR 13 -3.281 3.552 -7.863 107 HH TYR 13 HH TYR 13 -5.414 1.710 -5.683 108 HA HYP 14 HA HYP 14 4.033 7.417 -4.659 109 1HB HYP 14 1HB HYP 14 3.230 10.090 -4.697 110 2HB HYP 14 2HB HYP 14 3.554 9.133 -6.141 111 1HD HYP 14 1HD HYP 14 0.012 7.616 -5.379 112 2HD HYP 14 2HD HYP 14 1.212 7.148 -6.523 113 HOD HYP 14 HOD HYP 14 1.541 10.616 -6.869 114 HG HYP 14 HG HYP 14 0.881 9.617 -4.907 115 H GLY 15 H GLY 15 4.586 6.928 -2.675 116 1HA GLY 15 1HA GLY 15 5.470 7.891 -0.507 117 2HA GLY 15 2HA GLY 15 4.001 8.849 -0.331 118 H CYS 16 H CYS 16 3.773 5.401 -1.226 119 HA CYS 16 HA CYS 16 2.675 4.684 1.468 120 1HB CYS 16 1HB CYS 16 1.151 4.466 -0.436 121 2HB CYS 16 2HB CYS 16 2.303 3.575 -1.428 122 H SER 17 H SER 17 5.581 4.474 -0.039 123 HA SER 17 HA SER 17 6.719 1.963 1.061 124 1HB SER 17 1HB SER 17 7.965 4.784 0.955 125 2HB SER 17 2HB SER 17 8.833 3.315 1.410 126 HG SER 17 HG SER 17 9.070 3.813 -0.768 127 H SER 18 H SER 18 5.097 4.505 2.690 128 HA SER 18 HA SER 18 5.668 3.238 5.318 129 1HB SER 18 1HB SER 18 5.615 5.360 6.487 130 2HB SER 18 2HB SER 18 6.696 5.561 5.091 131 HG SER 18 HG SER 18 3.972 6.331 5.202 132 H ALA 19 H ALA 19 3.562 2.808 3.217 133 HA ALA 19 HA ALA 19 1.259 2.611 5.112 134 1HB ALA 19 1HB ALA 19 1.742 0.966 2.585 135 2HB ALA 19 2HB ALA 19 0.697 2.420 2.746 136 3HB ALA 19 3HB ALA 19 0.296 0.936 3.617 137 H SER 20 H SER 20 0.959 1.006 6.395 138 HA SER 20 HA SER 20 2.929 -0.557 7.432 139 1HB SER 20 1HB SER 20 1.269 -1.221 8.936 140 2HB SER 20 2HB SER 20 1.236 0.461 8.623 141 HG SER 20 HG SER 20 -0.584 0.048 7.231 142 H CYS 21 H CYS 21 0.200 -1.784 5.525 143 HA CYS 21 HA CYS 21 0.968 -4.649 5.338 144 1HB CYS 21 2HB CYS 21 -0.207 -4.568 3.073 145 2HB CYS 21 1HB CYS 21 -1.156 -3.977 4.434 146 H CYS 22 H CYS 22 2.556 -1.960 4.117 147 HA CYS 22 HA CYS 22 4.337 -3.158 2.081 148 1HB CYS 22 1HB CYS 22 3.777 -0.365 3.189 149 2HB CYS 22 2HB CYS 22 5.275 -0.615 2.547 150 H GLN 23 H GLN 23 4.479 -2.397 5.421 151 HA GLN 23 HA GLN 23 7.289 -2.888 5.945 152 1HB GLN 23 1HB GLN 23 4.903 -2.907 7.801 153 2HB GLN 23 2HB GLN 23 6.469 -3.020 8.212 154 1HG GLN 23 2HG GLN 23 5.014 -0.635 7.092 155 2HG GLN 23 1HG GLN 23 5.890 -0.710 8.598 156 1HE2 GLN 23 1HE2 GLN 23 6.084 1.266 6.116 157 2HE2 GLN 23 2HE2 GLN 23 7.604 0.747 5.236 158 H ARG 24 H ARG 24 4.514 -5.136 6.038 159 HA ARG 24 HA ARG 24 5.837 -7.565 6.560 160 1HB ARG 24 2HB ARG 24 3.160 -7.192 5.644 161 2HB ARG 24 1HB ARG 24 3.942 -7.363 4.143 162 1HG ARG 24 1HG ARG 24 2.919 -9.446 4.821 163 2HG ARG 24 2HG ARG 24 4.639 -9.700 4.705 164 1HD ARG 24 1HD ARG 24 3.844 -10.873 6.665 165 2HD ARG 24 2HD ARG 24 4.855 -9.545 7.229 166 HE ARG 24 HE ARG 24 2.027 -8.688 7.179 167 1HH1 ARG 24 2HH1 ARG 24 4.237 -10.733 9.071 168 2HH1 ARG 24 1HH1 ARG 24 3.193 -10.505 10.563 169 1HH2 ARG 24 1HH2 ARG 24 0.916 -8.497 8.936 170 2HH2 ARG 24 2HH2 ARG 24 1.440 -9.323 10.489 171 1HN NH2 25 1HN NH2 25 7.020 -5.781 3.621 172 2HN NH2 25 2HN NH2 25 7.686 -7.367 2.966 Start of MODEL 4 1 1H HIS 1 1H HIS 1 -3.762 9.830 -1.876 2 2H HIS 1 2H HIS 1 -4.555 10.052 -3.308 3 3H HIS 1 3H HIS 1 -2.910 9.894 -3.291 4 HA HIS 1 HA HIS 1 -3.934 7.852 -4.092 5 1HB HIS 1 2HB HIS 1 -2.812 6.247 -2.741 6 2HB HIS 1 1HB HIS 1 -1.810 7.678 -3.062 7 HD1 HIS 1 HD1 HIS 1 -3.245 5.550 -0.248 8 HD2 HIS 1 HD2 HIS 1 -0.550 8.706 -1.121 9 HE1 HIS 1 HE1 HIS 1 -1.517 5.761 1.585 10 HE2 HIS 1 HE2 HIS 1 0.127 7.687 1.210 11 HA HYP 2 HA HYP 2 -7.733 5.952 -2.518 12 1HB HYP 2 1HB HYP 2 -5.907 3.603 -3.002 13 2HB HYP 2 2HB HYP 2 -7.582 3.659 -3.598 14 1HD HYP 2 1HD HYP 2 -4.272 5.078 -3.717 15 2HD HYP 2 2HD HYP 2 -4.572 6.203 -4.987 16 HOD HYP 2 HOD HYP 2 -10.131 3.880 1.190 17 HG HYP 2 HG HYP 2 -5.526 4.000 -5.301 18 HA HYP 3 HA HYP 3 -6.199 3.740 1.525 19 1HB HYP 3 1HB HYP 3 -7.263 1.146 0.336 20 2HB HYP 3 2HB HYP 3 -7.381 1.749 1.987 21 1HD HYP 3 1HD HYP 3 -8.431 2.956 -1.686 22 2HD HYP 3 2HD HYP 3 -9.111 4.397 -0.909 23 HOD HYP 3 HOD HYP 3 -7.448 6.082 -5.024 24 HG HYP 3 HG HYP 3 -9.523 1.898 0.261 25 H CYS 4 H CYS 4 -3.991 2.946 1.725 26 HA CYS 4 HA CYS 4 -2.755 2.152 -0.877 27 1HB CYS 4 1HB CYS 4 -1.399 3.613 0.644 28 2HB CYS 4 2HB CYS 4 -1.237 2.228 1.741 29 H CYS 5 H CYS 5 -3.906 0.444 2.096 30 HA CYS 5 HA CYS 5 -2.758 -2.024 0.916 31 1HB CYS 5 1HB CYS 5 -4.325 -1.962 3.531 32 2HB CYS 5 2HB CYS 5 -3.225 -3.171 2.904 33 H LEU 6 H LEU 6 -4.128 -2.324 -0.742 34 HA LEU 6 HA LEU 6 -7.040 -1.776 -0.425 35 1HB LEU 6 1HB LEU 6 -5.823 -0.282 -2.161 36 2HB LEU 6 2HB LEU 6 -5.471 -1.712 -3.011 37 HG LEU 6 HG LEU 6 -7.728 -2.221 -3.241 38 1HD1 LEU 6 1HD2 LEU 6 -9.586 -0.478 -2.924 39 2HD1 LEU 6 2HD2 LEU 6 -8.887 -1.020 -1.389 40 3HD1 LEU 6 3HD2 LEU 6 -8.396 0.552 -2.070 41 1HD2 LEU 6 1HD1 LEU 6 -6.564 -1.200 -5.043 42 2HD2 LEU 6 2HD1 LEU 6 -6.965 0.443 -4.446 43 3HD2 LEU 6 3HD1 LEU 6 -8.255 -0.651 -5.067 44 H TYR 7 H TYR 7 -7.899 -3.560 -0.614 45 HA TYR 7 HA TYR 7 -8.468 -5.821 -0.762 46 1HB TYR 7 1HB TYR 7 -6.234 -6.169 -2.773 47 2HB TYR 7 2HB TYR 7 -7.678 -7.152 -2.484 48 HD1 TYR 7 HD1 TYR 7 -6.220 -5.763 -5.053 49 HD2 TYR 7 HD2 TYR 7 -9.717 -4.690 -2.784 50 HE1 TYR 7 HE1 TYR 7 -6.961 -4.332 -6.868 51 HE2 TYR 7 HE2 TYR 7 -10.450 -3.257 -4.632 52 HH TYR 7 HH TYR 7 -8.526 -2.935 -7.604 53 H GLY 8 H GLY 8 -6.318 -4.794 0.736 54 1HA GLY 8 1HA GLY 8 -5.200 -5.565 2.739 55 2HA GLY 8 2HA GLY 8 -4.855 -7.116 1.964 56 H LYS 9 H LYS 9 -3.902 -5.336 -0.537 57 HA LYS 9 HA LYS 9 -1.139 -5.904 0.561 58 1HB LYS 9 1HB LYS 9 -2.327 -6.181 -2.296 59 2HB LYS 9 2HB LYS 9 -0.728 -6.710 -1.825 60 1HG LYS 9 2HG LYS 9 -1.654 -8.521 -0.394 61 2HG LYS 9 1HG LYS 9 -3.289 -7.925 -0.636 62 1HD LYS 9 2HD LYS 9 -3.064 -8.357 -3.136 63 2HD LYS 9 1HD LYS 9 -1.452 -8.976 -2.882 64 1HE LYS 9 2HE LYS 9 -2.425 -10.845 -1.302 65 2HE LYS 9 1HE LYS 9 -4.035 -10.217 -1.551 66 1HZ LYS 9 1HZ LYS 9 -3.788 -10.666 -3.948 67 2HZ LYS 9 2HZ LYS 9 -3.564 -12.034 -3.049 68 3HZ LYS 9 3HZ LYS 9 -2.265 -11.260 -3.713 69 H CYS 10 H CYS 10 0.381 -5.257 -0.345 70 HA CYS 10 HA CYS 10 0.769 -2.451 0.033 71 1HB CYS 10 1HB CYS 10 1.946 -3.909 1.179 72 2HB CYS 10 2HB CYS 10 2.535 -4.804 -0.150 73 H ARG 11 H ARG 11 -0.194 -1.645 -1.902 74 HA ARG 11 HA ARG 11 0.811 -1.853 -4.467 75 1HB ARG 11 1HB ARG 11 -1.222 -0.098 -3.024 76 2HB ARG 11 2HB ARG 11 -0.998 -0.155 -4.772 77 1HG ARG 11 2HG ARG 11 -1.312 -2.556 -4.897 78 2HG ARG 11 1HG ARG 11 -1.167 -2.854 -3.247 79 1HD ARG 11 1HD ARG 11 -3.268 -2.592 -2.645 80 2HD ARG 11 2HD ARG 11 -3.380 -0.999 -3.292 81 HE ARG 11 HE ARG 11 -3.740 -1.931 -5.413 82 1HH1 ARG 11 1HH1 ARG 11 -3.335 -4.685 -3.300 83 2HH1 ARG 11 2HH1 ARG 11 -3.607 -5.840 -4.700 84 1HH2 ARG 11 2HH2 ARG 11 -4.291 -3.316 -6.935 85 2HH2 ARG 11 1HH2 ARG 11 -4.111 -5.115 -6.620 86 H ARG 12 H ARG 12 1.735 -0.508 -5.689 87 HA ARG 12 HA ARG 12 3.448 1.618 -4.677 88 1HB ARG 12 2HB ARG 12 4.661 1.621 -6.860 89 2HB ARG 12 1HB ARG 12 4.467 0.037 -6.141 90 1HG ARG 12 2HG ARG 12 2.567 -0.425 -7.831 91 2HG ARG 12 1HG ARG 12 2.741 1.202 -8.449 92 1HD ARG 12 2HD ARG 12 5.125 0.660 -9.246 93 2HD ARG 12 1HD ARG 12 4.890 -1.032 -8.750 94 HE ARG 12 HE ARG 12 2.571 -0.555 -10.222 95 1HH1 ARG 12 1HH2 ARG 12 6.050 -0.343 -10.952 96 2HH1 ARG 12 2HH2 ARG 12 5.739 -0.773 -12.708 97 1HH2 ARG 12 2HH1 ARG 12 2.331 -1.019 -12.277 98 2HH2 ARG 12 1HH1 ARG 12 3.773 -1.130 -13.406 99 H TYR 13 H TYR 13 1.397 2.694 -4.153 100 HA TYR 13 HA TYR 13 0.581 4.835 -6.116 101 1HB TYR 13 1HB TYR 13 -0.524 4.356 -3.279 102 2HB TYR 13 2HB TYR 13 -1.000 5.432 -4.482 103 HD1 TYR 13 HD1 TYR 13 -2.443 3.099 -2.769 104 HD2 TYR 13 HD2 TYR 13 -1.183 3.293 -6.886 105 HE1 TYR 13 HE1 TYR 13 -4.116 1.436 -3.371 106 HE2 TYR 13 HE2 TYR 13 -2.876 1.638 -7.469 107 HH TYR 13 HH TYR 13 -5.013 0.221 -5.001 108 HA HYP 14 HA HYP 14 3.489 7.527 -4.683 109 1HB HYP 14 1HB HYP 14 2.384 10.090 -4.496 110 2HB HYP 14 2HB HYP 14 2.749 9.271 -6.013 111 1HD HYP 14 1HD HYP 14 -0.552 7.293 -5.252 112 2HD HYP 14 2HD HYP 14 0.656 7.044 -6.449 113 HOD HYP 14 HOD HYP 14 -0.561 9.424 -6.813 114 HG HYP 14 HG HYP 14 0.096 9.330 -4.636 115 H GLY 15 H GLY 15 4.243 6.998 -2.762 116 1HA GLY 15 1HA GLY 15 5.177 7.901 -0.605 117 2HA GLY 15 2HA GLY 15 3.675 8.778 -0.317 118 H CYS 16 H CYS 16 3.687 5.332 -1.335 119 HA CYS 16 HA CYS 16 2.658 4.474 1.346 120 1HB CYS 16 1HB CYS 16 1.151 4.252 -0.562 121 2HB CYS 16 2HB CYS 16 2.329 3.419 -1.578 122 H SER 17 H SER 17 5.554 4.464 -0.203 123 HA SER 17 HA SER 17 6.832 1.984 0.808 124 1HB SER 17 1HB SER 17 8.042 3.769 -0.516 125 2HB SER 17 2HB SER 17 7.964 4.852 0.880 126 HG SER 17 HG SER 17 9.899 3.688 0.745 127 H SER 18 H SER 18 5.139 4.404 2.528 128 HA SER 18 HA SER 18 5.824 3.209 5.157 129 1HB SER 18 1HB SER 18 5.664 5.342 6.291 130 2HB SER 18 2HB SER 18 6.713 5.582 4.879 131 HG SER 18 HG SER 18 4.916 6.408 3.759 132 H ALA 19 H ALA 19 3.688 2.669 3.073 133 HA ALA 19 HA ALA 19 1.376 2.432 4.929 134 1HB ALA 19 1HB ALA 19 0.544 0.649 3.453 135 2HB ALA 19 2HB ALA 19 2.024 0.733 2.469 136 3HB ALA 19 3HB ALA 19 0.907 2.137 2.567 137 H SER 20 H SER 20 1.086 0.865 6.270 138 HA SER 20 HA SER 20 3.060 -0.652 7.371 139 1HB SER 20 1HB SER 20 1.382 -1.327 8.853 140 2HB SER 20 2HB SER 20 1.324 0.350 8.515 141 HG SER 20 HG SER 20 -0.759 -0.615 8.583 142 H CYS 21 H CYS 21 0.401 -1.945 5.421 143 HA CYS 21 HA CYS 21 1.204 -4.802 5.276 144 1HB CYS 21 2HB CYS 21 0.061 -4.727 2.973 145 2HB CYS 21 1HB CYS 21 -0.916 -4.196 4.337 146 H CYS 22 H CYS 22 2.787 -2.093 4.063 147 HA CYS 22 HA CYS 22 4.654 -3.306 2.109 148 1HB CYS 22 1HB CYS 22 4.022 -0.506 3.138 149 2HB CYS 22 2HB CYS 22 5.558 -0.751 2.561 150 H GLN 23 H GLN 23 4.685 -2.487 5.444 151 HA GLN 23 HA GLN 23 7.493 -2.950 6.002 152 1HB GLN 23 1HB GLN 23 5.078 -2.920 7.823 153 2HB GLN 23 2HB GLN 23 6.629 -2.975 8.279 154 1HG GLN 23 1HG GLN 23 5.155 -0.658 7.061 155 2HG GLN 23 2HG GLN 23 6.043 -0.666 8.557 156 1HE2 GLN 23 1HE2 GLN 23 6.219 1.251 6.055 157 2HE2 GLN 23 2HE2 GLN 23 7.725 0.712 5.153 158 H ARG 24 H ARG 24 4.755 -5.232 6.010 159 HA ARG 24 HA ARG 24 6.382 -7.540 7.056 160 1HB ARG 24 2HB ARG 24 5.175 -5.662 8.927 161 2HB ARG 24 1HB ARG 24 3.854 -6.584 8.542 162 1HG ARG 24 1HG ARG 24 4.842 -7.473 10.580 163 2HG ARG 24 2HG ARG 24 5.070 -8.702 9.355 164 1HD ARG 24 1HD ARG 24 7.118 -8.503 10.690 165 2HD ARG 24 2HD ARG 24 7.458 -8.014 9.035 166 HE ARG 24 HE ARG 24 6.785 -5.780 10.993 167 1HH1 ARG 24 1HH1 ARG 24 9.389 -7.525 9.310 168 2HH1 ARG 24 2HH1 ARG 24 10.538 -6.129 9.622 169 1HH2 ARG 24 1HH2 ARG 24 8.175 -4.259 11.286 170 2HH2 ARG 24 2HH2 ARG 24 9.895 -4.407 10.665 171 1HN NH2 25 1HN NH2 25 3.288 -9.265 6.324 172 2HN NH2 25 2HN NH2 25 4.893 -9.563 7.235 Start of MODEL 5 1 1H HIS 1 1H HIS 1 -3.640 10.007 -1.130 2 2H HIS 1 2H HIS 1 -4.500 10.542 -2.436 3 3H HIS 1 3H HIS 1 -2.852 10.449 -2.513 4 HA HIS 1 HA HIS 1 -3.849 8.629 -3.757 5 1HB HIS 1 2HB HIS 1 -2.674 6.755 -2.834 6 2HB HIS 1 1HB HIS 1 -1.696 8.227 -2.956 7 HD1 HIS 1 HD1 HIS 1 -3.308 5.926 -0.209 8 HD2 HIS 1 HD2 HIS 1 -0.120 8.677 -0.984 9 HE1 HIS 1 HE1 HIS 1 -1.572 5.833 1.673 10 HE2 HIS 1 HE2 HIS 1 0.386 7.464 1.315 11 HA HYP 2 HA HYP 2 -7.550 6.310 -2.638 12 1HB HYP 2 1HB HYP 2 -5.760 4.192 -3.767 13 2HB HYP 2 2HB HYP 2 -7.443 4.413 -4.297 14 1HD HYP 2 1HD HYP 2 -4.108 5.755 -4.032 15 2HD HYP 2 2HD HYP 2 -4.327 7.159 -4.963 16 HOD HYP 2 HOD HYP 2 -10.229 3.743 0.126 17 HG HYP 2 HG HYP 2 -5.420 5.223 -5.883 18 HA HYP 3 HA HYP 3 -6.315 3.564 0.951 19 1HB HYP 3 1HB HYP 3 -7.284 1.036 -0.420 20 2HB HYP 3 2HB HYP 3 -7.600 1.633 1.208 21 1HD HYP 3 1HD HYP 3 -8.150 3.041 -2.536 22 2HD HYP 3 2HD HYP 3 -8.957 4.400 -1.722 23 HOD HYP 3 HOD HYP 3 -6.406 7.221 -6.313 24 HG HYP 3 HG HYP 3 -9.462 1.826 -0.832 25 H CYS 4 H CYS 4 -4.150 2.846 1.318 26 HA CYS 4 HA CYS 4 -2.662 1.964 -1.139 27 1HB CYS 4 1HB CYS 4 -1.543 3.593 0.447 28 2HB CYS 4 2HB CYS 4 -1.394 2.264 1.606 29 H CYS 5 H CYS 5 -4.139 0.382 1.724 30 HA CYS 5 HA CYS 5 -2.830 -2.110 0.778 31 1HB CYS 5 1HB CYS 5 -4.362 -1.899 3.441 32 2HB CYS 5 2HB CYS 5 -3.222 -3.115 2.903 33 H LEU 6 H LEU 6 -4.187 -2.705 -0.711 34 HA LEU 6 HA LEU 6 -7.103 -2.290 -0.485 35 1HB LEU 6 1HB LEU 6 -5.955 -0.971 -2.405 36 2HB LEU 6 2HB LEU 6 -5.497 -2.476 -3.087 37 HG LEU 6 HG LEU 6 -7.755 -3.096 -3.221 38 1HD1 LEU 6 1HD2 LEU 6 -8.601 -0.273 -2.265 39 2HD1 LEU 6 2HD2 LEU 6 -9.733 -1.432 -3.012 40 3HD1 LEU 6 3HD2 LEU 6 -8.997 -1.809 -1.452 41 1HD2 LEU 6 1HD1 LEU 6 -8.486 -1.624 -5.111 42 2HD2 LEU 6 2HD1 LEU 6 -6.801 -2.181 -5.149 43 3HD2 LEU 6 3HD1 LEU 6 -7.160 -0.497 -4.638 44 H TYR 7 H TYR 7 -7.839 -4.139 -0.484 45 HA TYR 7 HA TYR 7 -8.286 -6.424 -0.440 46 1HB TYR 7 1HB TYR 7 -5.891 -6.875 -2.221 47 2HB TYR 7 2HB TYR 7 -7.334 -7.876 -1.965 48 HD1 TYR 7 HD1 TYR 7 -5.534 -6.190 -4.352 49 HD2 TYR 7 HD2 TYR 7 -9.567 -6.058 -2.842 50 HE1 TYR 7 HE1 TYR 7 -6.236 -5.006 -6.347 51 HE2 TYR 7 HE2 TYR 7 -10.257 -4.848 -4.871 52 HH TYR 7 HH TYR 7 -9.630 -3.991 -6.812 53 H GLY 8 H GLY 8 -6.265 -5.106 1.055 54 1HA GLY 8 1HA GLY 8 -5.095 -5.578 3.136 55 2HA GLY 8 2HA GLY 8 -4.699 -7.197 2.545 56 H LYS 9 H LYS 9 -3.916 -5.691 -0.130 57 HA LYS 9 HA LYS 9 -1.072 -6.011 0.775 58 1HB LYS 9 2HB LYS 9 -2.521 -6.578 -1.936 59 2HB LYS 9 1HB LYS 9 -0.849 -6.981 -1.612 60 1HG LYS 9 2HG LYS 9 -1.464 -8.717 0.023 61 2HG LYS 9 1HG LYS 9 -3.153 -8.265 -0.017 62 1HD LYS 9 2HD LYS 9 -1.573 -9.354 -2.438 63 2HD LYS 9 1HD LYS 9 -2.464 -10.350 -1.330 64 1HE LYS 9 2HE LYS 9 -4.686 -9.095 -1.931 65 2HE LYS 9 1HE LYS 9 -3.821 -8.095 -3.070 66 1HZ LYS 9 1HZ LYS 9 -3.185 -10.117 -4.295 67 2HZ LYS 9 2HZ LYS 9 -4.826 -9.978 -4.158 68 3HZ LYS 9 3HZ LYS 9 -4.007 -11.064 -3.220 69 H CYS 10 H CYS 10 0.354 -5.293 -0.208 70 HA CYS 10 HA CYS 10 0.410 -2.425 -0.118 71 1HB CYS 10 1HB CYS 10 1.787 -3.673 1.122 72 2HB CYS 10 2HB CYS 10 2.431 -4.577 -0.190 73 H ARG 11 H ARG 11 -0.369 -1.387 -1.904 74 HA ARG 11 HA ARG 11 0.787 -1.925 -4.584 75 1HB ARG 11 2HB ARG 11 -1.080 -0.301 -5.191 76 2HB ARG 11 1HB ARG 11 -1.294 -2.034 -5.048 77 1HG ARG 11 2HG ARG 11 -2.608 -1.649 -2.851 78 2HG ARG 11 1HG ARG 11 -2.163 0.067 -2.967 79 1HD ARG 11 1HD ARG 11 -4.342 -0.457 -3.642 80 2HD ARG 11 2HD ARG 11 -3.473 0.265 -4.992 81 HE ARG 11 HE ARG 11 -3.479 -2.709 -4.987 82 1HH1 ARG 11 2HH1 ARG 11 -4.902 0.171 -6.488 83 2HH1 ARG 11 1HH1 ARG 11 -5.277 -0.786 -8.008 84 1HH2 ARG 11 1HH2 ARG 11 -4.049 -3.732 -6.727 85 2HH2 ARG 11 2HH2 ARG 11 -4.827 -2.844 -8.131 86 H ARG 12 H ARG 12 1.814 -0.465 -5.586 87 HA ARG 12 HA ARG 12 3.172 1.541 -4.319 88 1HB ARG 12 1HB ARG 12 4.611 1.367 -6.274 89 2HB ARG 12 2HB ARG 12 4.076 -0.216 -5.830 90 1HG ARG 12 2HG ARG 12 2.220 0.175 -7.757 91 2HG ARG 12 1HG ARG 12 3.300 1.432 -8.310 92 1HD ARG 12 1HD ARG 12 5.148 -0.202 -8.710 93 2HD ARG 12 2HD ARG 12 4.263 -1.504 -7.894 94 HE ARG 12 HE ARG 12 2.548 -0.552 -10.022 95 1HH1 ARG 12 1HH1 ARG 12 5.684 -2.202 -9.710 96 2HH1 ARG 12 2HH1 ARG 12 5.432 -3.023 -11.331 97 1HH2 ARG 12 1HH2 ARG 12 2.372 -1.533 -11.862 98 2HH2 ARG 12 2HH2 ARG 12 3.682 -2.667 -12.466 99 H TYR 13 H TYR 13 1.167 2.832 -4.034 100 HA TYR 13 HA TYR 13 0.767 5.072 -6.028 101 1HB TYR 13 1HB TYR 13 -0.506 4.716 -3.238 102 2HB TYR 13 2HB TYR 13 -0.703 5.970 -4.343 103 HD1 TYR 13 HD1 TYR 13 -1.419 4.852 -6.950 104 HD2 TYR 13 HD2 TYR 13 -2.326 3.330 -3.024 105 HE1 TYR 13 HE1 TYR 13 -3.399 3.695 -7.839 106 HE2 TYR 13 HE2 TYR 13 -4.312 2.232 -3.914 107 HH TYR 13 HH TYR 13 -5.585 1.874 -5.695 108 HA HYP 14 HA HYP 14 3.882 7.450 -4.676 109 1HB HYP 14 1HB HYP 14 3.108 10.143 -4.667 110 2HB HYP 14 2HB HYP 14 3.388 9.195 -6.125 111 1HD HYP 14 1HD HYP 14 -0.143 7.693 -5.279 112 2HD HYP 14 2HD HYP 14 1.030 7.222 -6.452 113 HOD HYP 14 HOD HYP 14 0.138 9.687 -7.007 114 HG HYP 14 HG HYP 14 0.751 9.684 -4.816 115 H GLY 15 H GLY 15 4.471 6.922 -2.724 116 1HA GLY 15 1HA GLY 15 5.473 7.855 -0.583 117 2HA GLY 15 2HA GLY 15 4.020 8.822 -0.329 118 H CYS 16 H CYS 16 3.710 5.391 -1.276 119 HA CYS 16 HA CYS 16 2.685 4.649 1.432 120 1HB CYS 16 1HB CYS 16 1.121 4.434 -0.433 121 2HB CYS 16 2HB CYS 16 2.242 3.556 -1.470 122 H SER 17 H SER 17 5.557 4.447 -0.149 123 HA SER 17 HA SER 17 6.737 1.957 0.931 124 1HB SER 17 1HB SER 17 7.996 3.642 -0.479 125 2HB SER 17 2HB SER 17 7.984 4.778 0.876 126 HG SER 17 HG SER 17 9.868 3.532 0.755 127 H SER 18 H SER 18 5.140 4.505 2.595 128 HA SER 18 HA SER 18 5.789 3.267 5.221 129 1HB SER 18 1HB SER 18 5.709 5.403 6.365 130 2HB SER 18 2HB SER 18 6.759 5.610 4.948 131 HG SER 18 HG SER 18 4.019 6.319 5.101 132 H ALA 19 H ALA 19 3.633 2.793 3.167 133 HA ALA 19 HA ALA 19 1.367 2.571 5.102 134 1HB ALA 19 1HB ALA 19 0.403 0.883 3.613 135 2HB ALA 19 2HB ALA 19 1.835 0.937 2.563 136 3HB ALA 19 3HB ALA 19 0.773 2.376 2.742 137 H SER 20 H SER 20 1.099 0.952 6.386 138 HA SER 20 HA SER 20 3.089 -0.624 7.370 139 1HB SER 20 1HB SER 20 1.452 -1.317 8.887 140 2HB SER 20 2HB SER 20 1.411 0.370 8.601 141 HG SER 20 HG SER 20 -0.363 -1.594 7.533 142 H CYS 21 H CYS 21 0.344 -1.826 5.474 143 HA CYS 21 HA CYS 21 1.122 -4.686 5.238 144 1HB CYS 21 1HB CYS 21 -0.090 -4.599 3.009 145 2HB CYS 21 2HB CYS 21 -1.024 -3.983 4.370 146 H CYS 22 H CYS 22 2.706 -1.970 4.067 147 HA CYS 22 HA CYS 22 4.443 -3.121 1.962 148 1HB CYS 22 1HB CYS 22 3.905 -0.359 3.135 149 2HB CYS 22 2HB CYS 22 5.395 -0.602 2.462 150 H GLN 23 H GLN 23 4.653 -2.399 5.343 151 HA GLN 23 HA GLN 23 7.458 -2.917 5.774 152 1HB GLN 23 1HB GLN 23 5.098 -2.947 7.672 153 2HB GLN 23 2HB GLN 23 6.662 -3.028 8.080 154 1HG GLN 23 1HG GLN 23 5.171 -0.667 6.975 155 2HG GLN 23 2HG GLN 23 6.076 -0.735 8.463 156 1HE2 GLN 23 1HE2 GLN 23 6.222 1.277 6.034 157 2HE2 GLN 23 2HE2 GLN 23 7.724 0.782 5.108 158 H ARG 24 H ARG 24 4.710 -5.181 5.788 159 HA ARG 24 HA ARG 24 6.352 -7.543 6.709 160 1HB ARG 24 2HB ARG 24 5.246 -5.750 8.678 161 2HB ARG 24 1HB ARG 24 3.859 -6.591 8.273 162 1HG ARG 24 2HG ARG 24 4.978 -8.810 8.900 163 2HG ARG 24 1HG ARG 24 6.462 -7.948 9.266 164 1HD ARG 24 1HD ARG 24 3.752 -7.506 10.701 165 2HD ARG 24 2HD ARG 24 5.039 -8.565 11.282 166 HE ARG 24 HE ARG 24 6.249 -5.956 10.936 167 1HH1 ARG 24 1HH2 ARG 24 3.770 -7.445 13.007 168 2HH1 ARG 24 2HH2 ARG 24 4.130 -6.230 14.334 169 1HH2 ARG 24 2HH1 ARG 24 6.574 -4.626 12.512 170 2HH2 ARG 24 1HH1 ARG 24 5.612 -4.742 14.070 171 1HN NH2 25 1HN NH2 25 3.239 -9.216 5.982 172 2HN NH2 25 2HN NH2 25 4.891 -9.568 6.780 Start of MODEL 6 1 1H HIS 1 1H HIS 1 -2.771 10.432 -2.631 2 2H HIS 1 2H HIS 1 -4.418 10.538 -2.565 3 3H HIS 1 3H HIS 1 -3.571 10.008 -1.249 4 HA HIS 1 HA HIS 1 -3.774 8.608 -3.864 5 1HB HIS 1 2HB HIS 1 -2.621 6.733 -2.914 6 2HB HIS 1 1HB HIS 1 -1.629 8.194 -3.048 7 HD1 HIS 1 HD1 HIS 1 -3.293 5.957 -0.274 8 HD2 HIS 1 HD2 HIS 1 -0.051 8.638 -1.076 9 HE1 HIS 1 HE1 HIS 1 -1.569 5.867 1.621 10 HE2 HIS 1 HE2 HIS 1 0.420 7.456 1.247 11 HA HYP 2 HA HYP 2 -7.501 6.334 -2.754 12 1HB HYP 2 1HB HYP 2 -5.724 4.188 -3.848 13 2HB HYP 2 2HB HYP 2 -7.400 4.420 -4.395 14 1HD HYP 2 1HD HYP 2 -4.249 7.128 -5.057 15 2HD HYP 2 2HD HYP 2 -4.052 5.731 -4.113 16 HOD HYP 2 HOD HYP 2 -10.241 3.820 0.000 17 HG HYP 2 HG HYP 2 -5.354 5.194 -5.970 18 HA HYP 3 HA HYP 3 -6.341 3.615 0.877 19 1HB HYP 3 1HB HYP 3 -7.314 1.080 -0.480 20 2HB HYP 3 2HB HYP 3 -7.646 1.697 1.138 21 1HD HYP 3 1HD HYP 3 -8.136 3.072 -2.628 22 2HD HYP 3 2HD HYP 3 -8.938 4.447 -1.836 23 HOD HYP 3 HOD HYP 3 -7.190 7.175 -5.090 24 HG HYP 3 HG HYP 3 -9.479 1.887 -0.928 25 H CYS 4 H CYS 4 -4.191 2.882 1.285 26 HA CYS 4 HA CYS 4 -2.675 1.960 -1.141 27 1HB CYS 4 1HB CYS 4 -1.577 3.614 0.430 28 2HB CYS 4 2HB CYS 4 -1.441 2.306 1.614 29 H CYS 5 H CYS 5 -4.200 0.422 1.713 30 HA CYS 5 HA CYS 5 -2.893 -2.088 0.816 31 1HB CYS 5 1HB CYS 5 -4.457 -1.835 3.457 32 2HB CYS 5 2HB CYS 5 -3.326 -3.070 2.945 33 H LEU 6 H LEU 6 -4.236 -2.686 -0.684 34 HA LEU 6 HA LEU 6 -7.150 -2.241 -0.505 35 1HB LEU 6 1HB LEU 6 -5.962 -0.954 -2.421 36 2HB LEU 6 2HB LEU 6 -5.507 -2.469 -3.081 37 HG LEU 6 HG LEU 6 -7.768 -3.072 -3.244 38 1HD1 LEU 6 1HD2 LEU 6 -8.605 -0.234 -2.326 39 2HD1 LEU 6 2HD2 LEU 6 -9.026 -1.759 -1.506 40 3HD1 LEU 6 3HD2 LEU 6 -9.735 -1.390 -3.080 41 1HD2 LEU 6 1HD1 LEU 6 -7.132 -0.489 -4.675 42 2HD2 LEU 6 2HD1 LEU 6 -8.458 -1.612 -5.158 43 3HD2 LEU 6 3HD1 LEU 6 -6.777 -2.180 -5.165 44 H TYR 7 H TYR 7 -7.903 -4.083 -0.498 45 HA TYR 7 HA TYR 7 -8.371 -6.363 -0.436 46 1HB TYR 7 1HB TYR 7 -5.955 -6.859 -2.179 47 2HB TYR 7 2HB TYR 7 -7.414 -7.839 -1.931 48 HD1 TYR 7 HD1 TYR 7 -9.622 -6.035 -2.858 49 HD2 TYR 7 HD2 TYR 7 -5.566 -6.165 -4.303 50 HE1 TYR 7 HE1 TYR 7 -10.282 -4.835 -4.904 51 HE2 TYR 7 HE2 TYR 7 -6.238 -4.993 -6.315 52 HH TYR 7 HH TYR 7 -9.626 -3.987 -6.839 53 H GLY 8 H GLY 8 -6.369 -5.047 1.079 54 1HA GLY 8 1HA GLY 8 -5.242 -5.506 3.187 55 2HA GLY 8 2HA GLY 8 -4.850 -7.135 2.621 56 H LYS 9 H LYS 9 -4.007 -5.666 -0.055 57 HA LYS 9 HA LYS 9 -1.182 -5.995 0.907 58 1HB LYS 9 1HB LYS 9 -2.593 -6.656 -1.804 59 2HB LYS 9 2HB LYS 9 -0.928 -7.058 -1.430 60 1HG LYS 9 2HG LYS 9 -1.614 -8.725 0.278 61 2HG LYS 9 1HG LYS 9 -3.296 -8.233 0.140 62 1HD LYS 9 1HD LYS 9 -3.294 -8.949 -2.303 63 2HD LYS 9 2HD LYS 9 -1.633 -9.463 -2.149 64 1HE LYS 9 1HE LYS 9 -2.340 -11.171 -0.273 65 2HE LYS 9 2HE LYS 9 -4.000 -10.648 -0.424 66 1HZ LYS 9 1HZ LYS 9 -2.395 -11.864 -2.624 67 2HZ LYS 9 2HZ LYS 9 -3.579 -12.609 -1.745 68 3HZ LYS 9 3HZ LYS 9 -3.964 -11.369 -2.766 69 H CYS 10 H CYS 10 0.263 -5.331 -0.092 70 HA CYS 10 HA CYS 10 0.345 -2.468 -0.044 71 1HB CYS 10 1HB CYS 10 1.698 -3.705 1.231 72 2HB CYS 10 2HB CYS 10 2.349 -4.633 -0.062 73 H ARG 11 H ARG 11 -0.386 -1.427 -1.841 74 HA ARG 11 HA ARG 11 0.797 -1.989 -4.508 75 1HB ARG 11 2HB ARG 11 -1.046 -0.322 -5.128 76 2HB ARG 11 1HB ARG 11 -1.275 -2.052 -5.008 77 1HG ARG 11 2HG ARG 11 -2.611 -1.668 -2.814 78 2HG ARG 11 1HG ARG 11 -2.156 0.045 -2.930 79 1HD ARG 11 1HD ARG 11 -4.326 -0.464 -3.635 80 2HD ARG 11 2HD ARG 11 -3.434 0.237 -4.981 81 HE ARG 11 HE ARG 11 -3.475 -2.738 -4.943 82 1HH1 ARG 11 1HH1 ARG 11 -4.827 0.144 -6.505 83 2HH1 ARG 11 2HH1 ARG 11 -5.184 -0.826 -8.021 84 1HH2 ARG 11 1HH2 ARG 11 -4.021 -3.772 -6.681 85 2HH2 ARG 11 2HH2 ARG 11 -4.759 -2.891 -8.112 86 H ARG 12 H ARG 12 1.811 -0.517 -5.502 87 HA ARG 12 HA ARG 12 3.156 1.554 -4.025 88 1HB ARG 12 2HB ARG 12 4.769 1.689 -6.054 89 2HB ARG 12 1HB ARG 12 4.735 0.236 -5.075 90 1HG ARG 12 2HG ARG 12 5.036 -0.582 -7.195 91 2HG ARG 12 1HG ARG 12 3.331 -0.867 -6.953 92 1HD ARG 12 2HD ARG 12 2.995 1.484 -8.190 93 2HD ARG 12 1HD ARG 12 4.704 1.389 -8.585 94 HE ARG 12 HE ARG 12 3.601 -1.127 -9.457 95 1HH1 ARG 12 1HH1 ARG 12 3.152 2.304 -10.280 96 2HH1 ARG 12 2HH1 ARG 12 2.672 1.844 -11.990 97 1HH2 ARG 12 1HH2 ARG 12 3.033 -1.533 -11.423 98 2HH2 ARG 12 2HH2 ARG 12 2.610 -0.183 -12.591 99 H TYR 13 H TYR 13 1.193 2.761 -3.977 100 HA TYR 13 HA TYR 13 0.849 4.945 -6.036 101 1HB TYR 13 1HB TYR 13 -0.472 4.672 -3.256 102 2HB TYR 13 2HB TYR 13 -0.636 5.906 -4.388 103 HD1 TYR 13 HD1 TYR 13 -2.306 3.304 -3.045 104 HD2 TYR 13 HD2 TYR 13 -1.334 4.758 -6.982 105 HE1 TYR 13 HE1 TYR 13 -4.296 2.219 -3.943 106 HE2 TYR 13 HE2 TYR 13 -3.317 3.613 -7.877 107 HH TYR 13 HH TYR 13 -5.555 1.857 -5.733 108 HA HYP 14 HA HYP 14 3.970 7.325 -4.689 109 1HB HYP 14 1HB HYP 14 3.223 10.026 -4.751 110 2HB HYP 14 2HB HYP 14 3.519 9.042 -6.183 111 1HD HYP 14 1HD HYP 14 -0.042 7.595 -5.366 112 2HD HYP 14 2HD HYP 14 1.146 7.085 -6.506 113 HOD HYP 14 HOD HYP 14 0.291 9.546 -7.134 114 HG HYP 14 HG HYP 14 0.865 9.588 -4.933 115 H GLY 15 H GLY 15 4.528 6.839 -2.718 116 1HA GLY 15 1HA GLY 15 5.504 7.811 -0.583 117 2HA GLY 15 2HA GLY 15 4.054 8.791 -0.370 118 H CYS 16 H CYS 16 3.732 5.344 -1.248 119 HA CYS 16 HA CYS 16 2.667 4.664 1.461 120 1HB CYS 16 1HB CYS 16 1.119 4.436 -0.420 121 2HB CYS 16 2HB CYS 16 2.243 3.528 -1.426 122 H SER 17 H SER 17 5.552 4.412 -0.075 123 HA SER 17 HA SER 17 6.696 1.933 1.069 124 1HB SER 17 2HB SER 17 8.821 3.165 1.255 125 2HB SER 17 1HB SER 17 8.080 3.437 -0.316 126 HG SER 17 HG SER 17 8.851 5.338 0.636 127 H SER 18 H SER 18 5.083 4.498 2.664 128 HA SER 18 HA SER 18 5.675 3.273 5.310 129 1HB SER 18 1HB SER 18 5.606 5.416 6.441 130 2HB SER 18 2HB SER 18 6.680 5.602 5.038 131 HG SER 18 HG SER 18 4.936 6.512 3.899 132 H ALA 19 H ALA 19 3.556 2.801 3.225 133 HA ALA 19 HA ALA 19 1.262 2.613 5.134 134 1HB ALA 19 1HB ALA 19 1.743 0.953 2.616 135 2HB ALA 19 2HB ALA 19 0.302 0.918 3.655 136 3HB ALA 19 3HB ALA 19 0.688 2.401 2.774 137 H SER 20 H SER 20 0.969 1.009 6.426 138 HA SER 20 HA SER 20 2.944 -0.550 7.459 139 1HB SER 20 1HB SER 20 1.287 -1.222 8.965 140 2HB SER 20 2HB SER 20 1.249 0.461 8.653 141 HG SER 20 HG SER 20 -0.847 -0.471 8.750 142 H CYS 21 H CYS 21 0.218 -1.782 5.550 143 HA CYS 21 HA CYS 21 0.991 -4.646 5.364 144 1HB CYS 21 1HB CYS 21 -0.192 -4.589 3.118 145 2HB CYS 21 2HB CYS 21 -1.140 -3.948 4.458 146 H CYS 22 H CYS 22 2.586 -1.956 4.163 147 HA CYS 22 HA CYS 22 4.352 -3.148 2.108 148 1HB CYS 22 1HB CYS 22 3.792 -0.355 3.216 149 2HB CYS 22 2HB CYS 22 5.289 -0.605 2.570 150 H GLN 23 H GLN 23 4.507 -2.378 5.450 151 HA GLN 23 HA GLN 23 7.317 -2.859 5.966 152 1HB GLN 23 1HB GLN 23 4.933 -2.887 7.825 153 2HB GLN 23 2HB GLN 23 6.500 -2.989 8.236 154 1HG GLN 23 1HG GLN 23 5.030 -0.616 7.108 155 2HG GLN 23 2HG GLN 23 5.906 -0.680 8.615 156 1HE2 GLN 23 1HE2 GLN 23 6.090 1.294 6.135 157 2HE2 GLN 23 2HE2 GLN 23 7.613 0.784 5.256 158 H ARG 24 H ARG 24 4.555 -5.120 6.069 159 HA ARG 24 HA ARG 24 5.877 -7.546 6.598 160 1HB ARG 24 2HB ARG 24 3.205 -7.171 5.659 161 2HB ARG 24 1HB ARG 24 4.001 -7.346 4.165 162 1HG ARG 24 1HG ARG 24 2.972 -9.424 4.837 163 2HG ARG 24 2HG ARG 24 4.693 -9.686 4.746 164 1HD ARG 24 1HD ARG 24 3.865 -10.849 6.715 165 2HD ARG 24 2HD ARG 24 4.877 -9.537 7.262 166 HE ARG 24 HE ARG 24 2.982 -8.426 8.265 167 1HH1 ARG 24 2HH1 ARG 24 1.824 -11.178 6.330 168 2HH1 ARG 24 1HH1 ARG 24 0.163 -11.031 7.096 169 1HH2 ARG 24 1HH2 ARG 24 1.060 -8.354 9.066 170 2HH2 ARG 24 2HH2 ARG 24 -0.237 -9.540 8.540 171 1HN NH2 25 1HN NH2 25 7.083 -5.763 3.669 172 2HN NH2 25 2HN NH2 25 7.751 -7.350 3.016 Start of MODEL 7 1 1H HIS 1 1H HIS 1 -3.605 9.986 -1.224 2 2H HIS 1 2H HIS 1 -2.813 10.420 -2.607 3 3H HIS 1 3H HIS 1 -4.462 10.504 -2.538 4 HA HIS 1 HA HIS 1 -3.793 8.582 -3.839 5 1HB HIS 1 2HB HIS 1 -2.614 6.723 -2.893 6 2HB HIS 1 1HB HIS 1 -1.643 8.201 -3.021 7 HD1 HIS 1 HD1 HIS 1 -3.229 5.887 -0.275 8 HD2 HIS 1 HD2 HIS 1 -0.103 8.712 -1.037 9 HE1 HIS 1 HE1 HIS 1 -1.504 5.844 1.621 10 HE2 HIS 1 HE2 HIS 1 0.416 7.520 1.271 11 HA HYP 2 HA HYP 2 -7.486 6.272 -2.721 12 1HB HYP 2 1HB HYP 2 -5.694 4.139 -3.822 13 2HB HYP 2 2HB HYP 2 -7.374 4.357 -4.363 14 1HD HYP 2 1HD HYP 2 -4.039 5.705 -4.092 15 2HD HYP 2 2HD HYP 2 -4.258 7.101 -5.036 16 HOD HYP 2 HOD HYP 2 -10.205 3.790 0.050 17 HG HYP 2 HG HYP 2 -5.338 5.150 -5.943 18 HA HYP 3 HA HYP 3 -6.293 3.568 0.903 19 1HB HYP 3 1HB HYP 3 -7.299 1.034 -0.428 20 2HB HYP 3 2HB HYP 3 -7.614 1.666 1.188 21 1HD HYP 3 1HD HYP 3 -8.120 3.021 -2.585 22 2HD HYP 3 2HD HYP 3 -8.909 4.400 -1.793 23 HOD HYP 3 HOD HYP 3 -7.467 6.041 -6.219 24 HG HYP 3 HG HYP 3 -9.456 1.847 -0.871 25 H CYS 4 H CYS 4 -4.146 2.833 1.297 26 HA CYS 4 HA CYS 4 -2.664 1.832 -1.136 27 1HB CYS 4 1HB CYS 4 -1.580 3.590 0.373 28 2HB CYS 4 2HB CYS 4 -1.377 2.305 1.570 29 H CYS 5 H CYS 5 -4.176 0.394 1.752 30 HA CYS 5 HA CYS 5 -2.913 -2.144 0.869 31 1HB CYS 5 1HB CYS 5 -4.468 -1.875 3.504 32 2HB CYS 5 2HB CYS 5 -3.332 -3.107 2.993 33 H LEU 6 H LEU 6 -4.253 -2.745 -0.629 34 HA LEU 6 HA LEU 6 -7.163 -2.310 -0.463 35 1HB LEU 6 1HB LEU 6 -5.957 -0.998 -2.368 36 2HB LEU 6 2HB LEU 6 -5.497 -2.506 -3.035 37 HG LEU 6 HG LEU 6 -7.760 -3.111 -3.210 38 1HD1 LEU 6 1HD2 LEU 6 -9.721 -1.423 -3.068 39 2HD1 LEU 6 2HD2 LEU 6 -8.593 -0.263 -2.317 40 3HD1 LEU 6 3HD2 LEU 6 -9.023 -1.780 -1.486 41 1HD2 LEU 6 1HD1 LEU 6 -7.132 -0.525 -4.646 42 2HD2 LEU 6 2HD1 LEU 6 -6.721 -2.207 -5.124 43 3HD2 LEU 6 3HD1 LEU 6 -8.419 -1.685 -5.143 44 H TYR 7 H TYR 7 -7.890 -4.167 -0.474 45 HA TYR 7 HA TYR 7 -8.317 -6.459 -0.421 46 1HB TYR 7 1HB TYR 7 -5.913 -6.898 -2.194 47 2HB TYR 7 2HB TYR 7 -7.359 -7.900 -1.946 48 HD1 TYR 7 HD1 TYR 7 -9.597 -6.106 -2.833 49 HD2 TYR 7 HD2 TYR 7 -5.552 -6.191 -4.312 50 HE1 TYR 7 HE1 TYR 7 -10.278 -4.877 -4.855 51 HE2 TYR 7 HE2 TYR 7 -6.244 -4.990 -6.300 52 HH TYR 7 HH TYR 7 -9.644 -4.000 -6.784 53 H GLY 8 H GLY 8 -6.335 -5.136 1.091 54 1HA GLY 8 1HA GLY 8 -5.158 -5.586 3.172 55 2HA GLY 8 2HA GLY 8 -4.736 -7.202 2.587 56 H LYS 9 H LYS 9 -3.961 -5.727 -0.077 57 HA LYS 9 HA LYS 9 -1.109 -5.970 0.826 58 1HB LYS 9 1HB LYS 9 -2.566 -6.623 -1.865 59 2HB LYS 9 2HB LYS 9 -0.880 -6.972 -1.543 60 1HG LYS 9 2HG LYS 9 -1.466 -8.707 0.147 61 2HG LYS 9 1HG LYS 9 -3.156 -8.255 0.074 62 1HD LYS 9 1HD LYS 9 -2.969 -10.245 -1.183 63 2HD LYS 9 2HD LYS 9 -3.308 -8.976 -2.317 64 1HE LYS 9 1HE LYS 9 -0.748 -8.889 -2.966 65 2HE LYS 9 2HE LYS 9 -0.413 -10.141 -1.795 66 1HZ LYS 9 1HZ LYS 9 -0.707 -11.054 -3.998 67 2HZ LYS 9 2HZ LYS 9 -1.918 -11.629 -3.032 68 3HZ LYS 9 3HZ LYS 9 -2.236 -10.442 -4.136 69 H CYS 10 H CYS 10 0.300 -5.294 -0.233 70 HA CYS 10 HA CYS 10 0.375 -2.465 -0.015 71 1HB CYS 10 1HB CYS 10 1.791 -3.726 1.115 72 2HB CYS 10 2HB CYS 10 2.393 -4.596 -0.226 73 H ARG 11 H ARG 11 -0.511 -1.403 -1.731 74 HA ARG 11 HA ARG 11 0.266 -1.664 -4.442 75 1HB ARG 11 1HB ARG 11 -1.267 0.694 -3.140 76 2HB ARG 11 2HB ARG 11 -1.252 0.055 -4.776 77 1HG ARG 11 1HG ARG 11 -2.215 -2.170 -3.398 78 2HG ARG 11 2HG ARG 11 -2.915 -0.879 -2.456 79 1HD ARG 11 1HD ARG 11 -4.435 -0.530 -3.750 80 2HD ARG 11 2HD ARG 11 -3.401 0.154 -4.969 81 HE ARG 11 HE ARG 11 -3.463 -2.778 -4.844 82 1HH1 ARG 11 2HH2 ARG 11 -4.680 0.050 -6.616 83 2HH1 ARG 11 1HH2 ARG 11 -5.001 -0.951 -8.121 84 1HH2 ARG 11 1HH1 ARG 11 -3.938 -3.884 -6.668 85 2HH2 ARG 11 2HH1 ARG 11 -4.609 -3.027 -8.146 86 H ARG 12 H ARG 12 1.450 -0.404 -5.581 87 HA ARG 12 HA ARG 12 3.256 1.588 -4.485 88 1HB ARG 12 2HB ARG 12 4.464 1.513 -6.729 89 2HB ARG 12 1HB ARG 12 4.362 0.027 -5.822 90 1HG ARG 12 1HG ARG 12 4.172 -0.532 -8.097 91 2HG ARG 12 2HG ARG 12 2.636 -0.895 -7.352 92 1HD ARG 12 1HD ARG 12 1.612 1.168 -8.343 93 2HD ARG 12 2HD ARG 12 3.155 1.717 -8.983 94 HE ARG 12 HE ARG 12 1.395 -0.507 -10.057 95 1HH1 ARG 12 2HH1 ARG 12 4.575 1.065 -10.329 96 2HH1 ARG 12 1HH1 ARG 12 4.796 0.352 -12.005 97 1HH2 ARG 12 2HH2 ARG 12 1.754 -1.261 -11.966 98 2HH2 ARG 12 1HH2 ARG 12 3.306 -0.876 -12.867 99 H TYR 13 H TYR 13 1.350 2.893 -4.049 100 HA TYR 13 HA TYR 13 0.829 5.074 -6.096 101 1HB TYR 13 1HB TYR 13 -0.419 4.713 -3.296 102 2HB TYR 13 2HB TYR 13 -0.635 5.960 -4.403 103 HD1 TYR 13 HD1 TYR 13 -2.219 3.312 -3.041 104 HD2 TYR 13 HD2 TYR 13 -1.386 4.804 -6.997 105 HE1 TYR 13 HE1 TYR 13 -4.192 2.162 -3.897 106 HE2 TYR 13 HE2 TYR 13 -3.355 3.601 -7.847 107 HH TYR 13 HH TYR 13 -5.111 2.345 -7.335 108 HA HYP 14 HA HYP 14 3.956 7.503 -4.670 109 1HB HYP 14 1HB HYP 14 3.132 10.170 -4.637 110 2HB HYP 14 2HB HYP 14 3.440 9.248 -6.107 111 1HD HYP 14 1HD HYP 14 -0.077 7.686 -5.323 112 2HD HYP 14 2HD HYP 14 1.111 7.250 -6.493 113 HOD HYP 14 HOD HYP 14 1.675 9.325 -7.486 114 HG HYP 14 HG HYP 14 0.785 9.682 -4.820 115 H GLY 15 H GLY 15 4.550 6.977 -2.706 116 1HA GLY 15 1HA GLY 15 5.477 7.910 -0.546 117 2HA GLY 15 2HA GLY 15 4.009 8.860 -0.321 118 H CYS 16 H CYS 16 3.728 5.441 -1.264 119 HA CYS 16 HA CYS 16 2.682 4.683 1.434 120 1HB CYS 16 1HB CYS 16 1.140 4.473 -0.455 121 2HB CYS 16 2HB CYS 16 2.287 3.598 -1.468 122 H SER 17 H SER 17 5.566 4.493 -0.120 123 HA SER 17 HA SER 17 6.740 2.004 0.973 124 1HB SER 17 2HB SER 17 8.858 3.249 1.157 125 2HB SER 17 1HB SER 17 8.100 3.539 -0.403 126 HG SER 17 HG SER 17 7.271 5.502 0.459 127 H SER 18 H SER 18 5.107 4.513 2.618 128 HA SER 18 HA SER 18 5.729 3.250 5.237 129 1HB SER 18 1HB SER 18 5.667 5.371 6.410 130 2HB SER 18 2HB SER 18 6.725 5.588 4.999 131 HG SER 18 HG SER 18 5.261 7.291 5.263 132 H ALA 19 H ALA 19 3.594 2.808 3.162 133 HA ALA 19 HA ALA 19 1.316 2.584 5.082 134 1HB ALA 19 1HB ALA 19 0.736 2.399 2.719 135 2HB ALA 19 2HB ALA 19 1.792 0.956 2.542 136 3HB ALA 19 3HB ALA 19 0.354 0.906 3.585 137 H SER 20 H SER 20 1.045 0.969 6.367 138 HA SER 20 HA SER 20 3.030 -0.611 7.358 139 1HB SER 20 1HB SER 20 1.388 -1.290 8.875 140 2HB SER 20 2HB SER 20 1.355 0.396 8.584 141 HG SER 20 HG SER 20 -0.745 -0.528 8.696 142 H CYS 21 H CYS 21 0.280 -1.809 5.467 143 HA CYS 21 HA CYS 21 1.047 -4.672 5.238 144 1HB CYS 21 2HB CYS 21 -0.154 -4.563 2.988 145 2HB CYS 21 1HB CYS 21 -1.089 -3.990 4.368 146 H CYS 22 H CYS 22 2.638 -1.967 4.050 147 HA CYS 22 HA CYS 22 4.385 -3.129 1.960 148 1HB CYS 22 1HB CYS 22 3.847 -0.362 3.123 149 2HB CYS 22 2HB CYS 22 5.339 -0.608 2.457 150 H GLN 23 H GLN 23 4.589 -2.394 5.338 151 HA GLN 23 HA GLN 23 7.375 -2.926 5.773 152 1HB GLN 23 1HB GLN 23 5.024 -2.946 7.679 153 2HB GLN 23 2HB GLN 23 6.594 -3.030 8.081 154 1HG GLN 23 1HG GLN 23 5.107 -0.672 6.969 155 2HG GLN 23 2HG GLN 23 6.016 -0.738 8.456 156 1HE2 GLN 23 1HE2 GLN 23 6.170 1.271 6.025 157 2HE2 GLN 23 2HE2 GLN 23 7.672 0.772 5.101 158 H ARG 24 H ARG 24 4.675 -5.171 5.787 159 HA ARG 24 HA ARG 24 6.398 -7.289 7.285 160 1HB ARG 24 1HB ARG 24 4.314 -6.328 8.430 161 2HB ARG 24 2HB ARG 24 3.310 -7.033 7.163 162 1HG ARG 24 1HG ARG 24 4.154 -9.339 7.856 163 2HG ARG 24 2HG ARG 24 5.255 -8.618 9.013 164 1HD ARG 24 2HD ARG 24 2.167 -8.531 9.178 165 2HD ARG 24 1HD ARG 24 3.225 -9.610 10.081 166 HE ARG 24 HE ARG 24 4.108 -6.928 10.716 167 1HH1 ARG 24 1HH2 ARG 24 1.214 -8.930 11.227 168 2HH1 ARG 24 2HH2 ARG 24 0.820 -7.994 12.756 169 1HH2 ARG 24 2HH1 ARG 24 3.564 -5.932 12.468 170 2HH2 ARG 24 1HH1 ARG 24 2.063 -6.411 13.409 171 1HN NH2 25 1HN NH2 25 7.168 -7.732 4.706 172 2HN NH2 25 2HN NH2 25 6.216 -9.207 4.093 Start of MODEL 8 1 1H HIS 1 1H HIS 1 -4.479 10.374 -2.914 2 2H HIS 1 2H HIS 1 -3.623 9.981 -1.557 3 3H HIS 1 3H HIS 1 -2.834 10.232 -2.986 4 HA HIS 1 HA HIS 1 -3.880 8.298 -3.994 5 1HB HIS 1 2HB HIS 1 -2.737 6.529 -2.870 6 2HB HIS 1 1HB HIS 1 -1.727 7.962 -3.135 7 HD1 HIS 1 HD1 HIS 1 -3.163 5.737 -0.323 8 HD2 HIS 1 HD2 HIS 1 -0.306 8.798 -1.155 9 HE1 HIS 1 HE1 HIS 1 -1.419 5.842 1.530 10 HE2 HIS 1 HE2 HIS 1 0.341 7.681 1.156 11 HA HYP 2 HA HYP 2 -7.624 6.227 -2.564 12 1HB HYP 2 1HB HYP 2 -5.880 3.943 -3.431 13 2HB HYP 2 2HB HYP 2 -7.565 4.122 -3.971 14 1HD HYP 2 1HD HYP 2 -4.215 5.456 -3.931 15 2HD HYP 2 2HD HYP 2 -4.462 6.734 -5.035 16 HOD HYP 2 HOD HYP 2 -8.748 4.174 1.320 17 HG HYP 2 HG HYP 2 -5.532 4.663 -5.657 18 HA HYP 3 HA HYP 3 -6.281 3.696 1.242 19 1HB HYP 3 1HB HYP 3 -7.350 1.151 -0.035 20 2HB HYP 3 2HB HYP 3 -7.555 1.757 1.609 21 1HD HYP 3 1HD HYP 3 -8.341 3.088 -2.107 22 2HD HYP 3 2HD HYP 3 -9.037 4.509 -1.293 23 HOD HYP 3 HOD HYP 3 -7.375 6.739 -5.029 24 HG HYP 3 HG HYP 3 -9.560 1.977 -0.274 25 H CYS 4 H CYS 4 -4.118 2.899 1.554 26 HA CYS 4 HA CYS 4 -2.757 2.002 -0.975 27 1HB CYS 4 1HB CYS 4 -1.570 3.653 0.537 28 2HB CYS 4 2HB CYS 4 -1.341 2.330 1.686 29 H CYS 5 H CYS 5 -4.105 0.424 1.954 30 HA CYS 5 HA CYS 5 -2.841 -2.062 0.917 31 1HB CYS 5 1HB CYS 5 -4.411 -1.934 3.540 32 2HB CYS 5 2HB CYS 5 -3.298 -3.149 2.951 33 H LEU 6 H LEU 6 -4.203 -2.456 -0.701 34 HA LEU 6 HA LEU 6 -7.134 -2.042 -0.415 35 1HB LEU 6 1HB LEU 6 -5.953 -0.618 -2.277 36 2HB LEU 6 2HB LEU 6 -5.588 -2.118 -3.030 37 HG LEU 6 HG LEU 6 -7.814 -2.641 -3.223 38 1HD1 LEU 6 1HD2 LEU 6 -9.002 -1.382 -1.407 39 2HD1 LEU 6 2HD2 LEU 6 -9.715 -0.905 -2.957 40 3HD1 LEU 6 3HD2 LEU 6 -8.538 0.170 -2.149 41 1HD2 LEU 6 1HD1 LEU 6 -7.129 0.032 -4.495 42 2HD2 LEU 6 2HD1 LEU 6 -6.652 -1.599 -5.059 43 3HD2 LEU 6 3HD1 LEU 6 -8.367 -1.123 -5.110 44 H TYR 7 H TYR 7 -7.910 -3.897 -0.577 45 HA TYR 7 HA TYR 7 -8.354 -6.186 -0.745 46 1HB TYR 7 1HB TYR 7 -5.900 -6.467 -2.495 47 2HB TYR 7 2HB TYR 7 -7.326 -7.506 -2.360 48 HD1 TYR 7 HD1 TYR 7 -5.491 -5.592 -4.555 49 HD2 TYR 7 HD2 TYR 7 -9.558 -5.621 -3.142 50 HE1 TYR 7 HE1 TYR 7 -6.167 -4.290 -6.484 51 HE2 TYR 7 HE2 TYR 7 -10.227 -4.308 -5.112 52 HH TYR 7 HH TYR 7 -7.849 -3.305 -7.558 53 H GLY 8 H GLY 8 -6.314 -4.981 0.856 54 1HA GLY 8 1HA GLY 8 -5.239 -5.594 2.944 55 2HA GLY 8 2HA GLY 8 -4.832 -7.180 2.266 56 H LYS 9 H LYS 9 -3.881 -5.466 -0.319 57 HA LYS 9 HA LYS 9 -1.112 -5.872 0.859 58 1HB LYS 9 1HB LYS 9 -2.313 -6.580 -1.928 59 2HB LYS 9 2HB LYS 9 -0.683 -6.960 -1.412 60 1HG LYS 9 2HG LYS 9 -1.545 -8.588 0.288 61 2HG LYS 9 1HG LYS 9 -3.194 -8.126 -0.080 62 1HD LYS 9 1HD LYS 9 -2.873 -8.914 -2.480 63 2HD LYS 9 2HD LYS 9 -1.237 -9.390 -2.104 64 1HE LYS 9 2HE LYS 9 -2.145 -11.060 -0.281 65 2HE LYS 9 1HE LYS 9 -3.781 -10.577 -0.656 66 1HZ LYS 9 1HZ LYS 9 -3.437 -11.361 -2.952 67 2HZ LYS 9 2HZ LYS 9 -1.889 -11.818 -2.598 68 3HZ LYS 9 3HZ LYS 9 -3.161 -12.564 -1.854 69 H CYS 10 H CYS 10 0.355 -5.296 -0.238 70 HA CYS 10 HA CYS 10 0.589 -2.414 -0.197 71 1HB CYS 10 1HB CYS 10 1.849 -3.700 1.109 72 2HB CYS 10 2HB CYS 10 2.482 -4.674 -0.160 73 H ARG 11 H ARG 11 -0.308 -1.582 -2.051 74 HA ARG 11 HA ARG 11 0.950 -1.984 -4.710 75 1HB ARG 11 2HB ARG 11 -0.713 -0.147 -5.279 76 2HB ARG 11 1HB ARG 11 -1.157 -1.790 -5.197 77 1HG ARG 11 1HG ARG 11 -1.534 -0.076 -2.666 78 2HG ARG 11 2HG ARG 11 -2.378 0.386 -4.055 79 1HD ARG 11 1HD ARG 11 -3.046 -1.964 -2.332 80 2HD ARG 11 2HD ARG 11 -3.964 -0.762 -3.121 81 HE ARG 11 HE ARG 11 -3.462 -2.048 -5.262 82 1HH1 ARG 11 2HH2 ARG 11 -2.604 -3.968 -2.503 83 2HH1 ARG 11 1HH2 ARG 11 -2.393 -5.408 -3.621 84 1HH2 ARG 11 2HH1 ARG 11 -3.458 -3.711 -6.391 85 2HH2 ARG 11 1HH1 ARG 11 -2.839 -5.274 -5.657 86 H ARG 12 H ARG 12 2.196 -0.500 -5.431 87 HA ARG 12 HA ARG 12 3.310 1.672 -3.854 88 1HB ARG 12 1HB ARG 12 4.280 0.960 -6.552 89 2HB ARG 12 2HB ARG 12 5.153 1.941 -5.414 90 1HG ARG 12 1HG ARG 12 4.513 -1.048 -5.056 91 2HG ARG 12 2HG ARG 12 6.055 -0.376 -5.535 92 1HD ARG 12 2HD ARG 12 6.295 0.834 -3.303 93 2HD ARG 12 1HD ARG 12 4.686 0.280 -2.819 94 HE ARG 12 HE ARG 12 5.959 -2.141 -3.437 95 1HH1 ARG 12 2HH2 ARG 12 6.550 0.502 -1.128 96 2HH1 ARG 12 1HH2 ARG 12 7.270 -0.679 0.077 97 1HH2 ARG 12 2HH1 ARG 12 6.848 -3.398 -1.994 98 2HH2 ARG 12 1HH1 ARG 12 7.426 -2.737 -0.383 99 H TYR 13 H TYR 13 1.229 2.716 -3.933 100 HA TYR 13 HA TYR 13 0.743 4.804 -6.047 101 1HB TYR 13 1HB TYR 13 -0.574 4.492 -3.266 102 2HB TYR 13 2HB TYR 13 -0.861 5.637 -4.470 103 HD1 TYR 13 HD1 TYR 13 -1.160 3.758 -6.974 104 HD2 TYR 13 HD2 TYR 13 -2.604 3.396 -2.925 105 HE1 TYR 13 HE1 TYR 13 -3.069 2.443 -7.755 106 HE2 TYR 13 HE2 TYR 13 -4.503 2.102 -3.731 107 HH TYR 13 HH TYR 13 -4.923 1.348 -7.186 108 HA HYP 14 HA HYP 14 3.672 7.423 -4.723 109 1HB HYP 14 1HB HYP 14 2.720 10.064 -4.741 110 2HB HYP 14 2HB HYP 14 3.087 9.123 -6.184 111 1HD HYP 14 1HD HYP 14 -0.347 7.389 -5.391 112 2HD HYP 14 2HD HYP 14 0.883 6.980 -6.520 113 HOD HYP 14 HOD HYP 14 0.972 10.471 -6.893 114 HG HYP 14 HG HYP 14 0.402 9.436 -4.918 115 H GLY 15 H GLY 15 4.327 6.972 -2.768 116 1HA GLY 15 1HA GLY 15 5.264 7.938 -0.625 117 2HA GLY 15 2HA GLY 15 3.784 8.872 -0.401 118 H CYS 16 H CYS 16 3.706 5.386 -1.304 119 HA CYS 16 HA CYS 16 2.664 4.639 1.405 120 1HB CYS 16 1HB CYS 16 1.113 4.427 -0.489 121 2HB CYS 16 2HB CYS 16 2.257 3.538 -1.488 122 H SER 17 H SER 17 5.543 4.503 -0.163 123 HA SER 17 HA SER 17 6.716 1.979 0.895 124 1HB SER 17 1HB SER 17 7.964 4.795 0.751 125 2HB SER 17 2HB SER 17 8.839 3.327 1.196 126 HG SER 17 HG SER 17 9.026 3.809 -0.991 127 H SER 18 H SER 18 5.113 4.489 2.567 128 HA SER 18 HA SER 18 5.776 3.249 5.184 129 1HB SER 18 1HB SER 18 5.676 5.374 6.343 130 2HB SER 18 2HB SER 18 6.723 5.603 4.927 131 HG SER 18 HG SER 18 3.977 6.282 5.085 132 H ALA 19 H ALA 19 3.629 2.764 3.117 133 HA ALA 19 HA ALA 19 1.355 2.524 5.034 134 1HB ALA 19 1HB ALA 19 0.786 2.319 2.681 135 2HB ALA 19 2HB ALA 19 1.865 0.893 2.502 136 3HB ALA 19 3HB ALA 19 0.424 0.818 3.541 137 H SER 20 H SER 20 1.087 0.917 6.327 138 HA SER 20 HA SER 20 3.076 -0.639 7.337 139 1HB SER 20 1HB SER 20 1.430 -1.333 8.846 140 2HB SER 20 2HB SER 20 1.381 0.351 8.548 141 HG SER 20 HG SER 20 -0.372 -1.631 7.479 142 H CYS 21 H CYS 21 0.355 -1.873 5.427 143 HA CYS 21 HA CYS 21 1.156 -4.731 5.216 144 1HB CYS 21 2HB CYS 21 -0.043 -4.635 2.953 145 2HB CYS 21 1HB CYS 21 -0.988 -4.103 4.340 146 H CYS 22 H CYS 22 2.741 -2.011 4.057 147 HA CYS 22 HA CYS 22 4.501 -3.173 1.975 148 1HB CYS 22 1HB CYS 22 3.924 -0.398 3.090 149 2HB CYS 22 2HB CYS 22 5.436 -0.636 2.457 150 H GLN 23 H GLN 23 4.683 -2.402 5.343 151 HA GLN 23 HA GLN 23 7.471 -2.907 5.798 152 1HB GLN 23 1HB GLN 23 5.098 -2.941 7.677 153 2HB GLN 23 2HB GLN 23 6.659 -3.013 8.098 154 1HG GLN 23 1HG GLN 23 5.162 -0.664 6.968 155 2HG GLN 23 2HG GLN 23 6.062 -0.716 8.459 156 1HE2 GLN 23 1HE2 GLN 23 6.209 1.281 6.010 157 2HE2 GLN 23 2HE2 GLN 23 7.724 0.788 5.102 158 H ARG 24 H ARG 24 4.720 -5.214 5.830 159 HA ARG 24 HA ARG 24 6.528 -7.481 6.724 160 1HB ARG 24 1HB ARG 24 5.534 -6.090 8.702 161 2HB ARG 24 2HB ARG 24 3.929 -6.511 8.262 162 1HG ARG 24 2HG ARG 24 4.518 -8.981 8.654 163 2HG ARG 24 1HG ARG 24 6.185 -8.550 8.982 164 1HD ARG 24 2HD ARG 24 3.749 -7.777 10.716 165 2HD ARG 24 1HD ARG 24 4.881 -9.057 11.069 166 HE ARG 24 HE ARG 24 5.322 -6.114 11.479 167 1HH1 ARG 24 1HH1 ARG 24 6.970 -9.261 11.287 168 2HH1 ARG 24 2HH1 ARG 24 8.395 -8.584 12.224 169 1HH2 ARG 24 1HH2 ARG 24 6.993 -5.455 12.534 170 2HH2 ARG 24 2HH2 ARG 24 8.405 -6.575 12.881 171 1HN NH2 25 1HN NH2 25 4.031 -9.383 5.069 172 2HN NH2 25 2HN NH2 25 5.587 -9.600 6.093 Start of MODEL 9 1 1H HIS 1 1H HIS 1 -3.735 10.004 -1.505 2 2H HIS 1 2H HIS 1 -4.561 10.431 -2.871 3 3H HIS 1 3H HIS 1 -2.909 10.380 -2.886 4 HA HIS 1 HA HIS 1 -3.814 8.456 -4.043 5 1HB HIS 1 2HB HIS 1 -2.623 6.688 -2.978 6 2HB HIS 1 1HB HIS 1 -1.680 8.182 -3.131 7 HD1 HIS 1 HD1 HIS 1 -3.265 5.888 -0.384 8 HD2 HIS 1 HD2 HIS 1 -0.246 8.831 -1.110 9 HE1 HIS 1 HE1 HIS 1 -1.599 5.952 1.560 10 HE2 HIS 1 HE2 HIS 1 0.255 7.705 1.235 11 HA HYP 2 HA HYP 2 -7.492 6.140 -2.910 12 1HB HYP 2 1HB HYP 2 -5.616 3.979 -3.817 13 2HB HYP 2 2HB HYP 2 -7.284 4.118 -4.419 14 1HD HYP 2 1HD HYP 2 -3.993 5.580 -4.153 15 2HD HYP 2 2HD HYP 2 -4.245 6.915 -5.183 16 HOD HYP 2 HOD HYP 2 -10.193 3.743 0.011 17 HG HYP 2 HG HYP 2 -5.221 4.863 -5.986 18 HA HYP 3 HA HYP 3 -6.296 3.569 0.862 19 1HB HYP 3 1HB HYP 3 -7.256 1.001 -0.442 20 2HB HYP 3 2HB HYP 3 -7.588 1.645 1.168 21 1HD HYP 3 1HD HYP 3 -8.110 2.931 -2.619 22 2HD HYP 3 2HD HYP 3 -8.909 4.319 -1.865 23 HOD HYP 3 HOD HYP 3 -7.162 6.818 -5.290 24 HG HYP 3 HG HYP 3 -9.442 1.788 -0.876 25 H CYS 4 H CYS 4 -4.145 2.839 1.287 26 HA CYS 4 HA CYS 4 -2.629 1.849 -1.118 27 1HB CYS 4 1HB CYS 4 -1.548 3.566 0.414 28 2HB CYS 4 2HB CYS 4 -1.387 2.285 1.619 29 H CYS 5 H CYS 5 -4.154 0.397 1.783 30 HA CYS 5 HA CYS 5 -2.843 -2.153 0.995 31 1HB CYS 5 1HB CYS 5 -4.443 -1.819 3.578 32 2HB CYS 5 2HB CYS 5 -3.319 -3.072 3.099 33 H LEU 6 H LEU 6 -4.152 -2.726 -0.574 34 HA LEU 6 HA LEU 6 -7.052 -2.241 -0.498 35 1HB LEU 6 1HB LEU 6 -5.777 -0.994 -2.415 36 2HB LEU 6 2HB LEU 6 -5.344 -2.527 -3.029 37 HG LEU 6 HG LEU 6 -7.608 -3.115 -3.217 38 1HD1 LEU 6 1HD2 LEU 6 -8.886 -1.768 -1.529 39 2HD1 LEU 6 2HD2 LEU 6 -9.572 -1.428 -3.117 40 3HD1 LEU 6 3HD2 LEU 6 -8.447 -0.259 -2.371 41 1HD2 LEU 6 1HD1 LEU 6 -8.318 -1.786 -5.158 42 2HD2 LEU 6 2HD1 LEU 6 -6.612 -2.277 -5.163 43 3HD2 LEU 6 3HD1 LEU 6 -7.046 -0.580 -4.740 44 H TYR 7 H TYR 7 -7.816 -4.073 -0.446 45 HA TYR 7 HA TYR 7 -8.317 -6.348 -0.321 46 1HB TYR 7 1HB TYR 7 -5.945 -6.917 -2.098 47 2HB TYR 7 2HB TYR 7 -7.414 -7.870 -1.796 48 HD1 TYR 7 HD1 TYR 7 -5.643 -6.500 -4.307 49 HD2 TYR 7 HD2 TYR 7 -9.563 -5.842 -2.649 50 HE1 TYR 7 HE1 TYR 7 -6.293 -5.327 -6.326 51 HE2 TYR 7 HE2 TYR 7 -10.189 -4.625 -4.692 52 HH TYR 7 HH TYR 7 -9.565 -3.942 -6.702 53 H GLY 8 H GLY 8 -6.309 -5.060 1.159 54 1HA GLY 8 1HA GLY 8 -5.151 -5.527 3.252 55 2HA GLY 8 2HA GLY 8 -4.742 -7.147 2.665 56 H LYS 9 H LYS 9 -3.950 -5.712 -0.002 57 HA LYS 9 HA LYS 9 -1.091 -5.938 0.906 58 1HB LYS 9 1HB LYS 9 -2.551 -6.746 -1.737 59 2HB LYS 9 2HB LYS 9 -0.869 -7.091 -1.388 60 1HG LYS 9 2HG LYS 9 -1.475 -8.700 0.406 61 2HG LYS 9 1HG LYS 9 -3.171 -8.261 0.280 62 1HD LYS 9 1HD LYS 9 -3.194 -9.080 -2.130 63 2HD LYS 9 2HD LYS 9 -1.516 -9.540 -1.988 64 1HE LYS 9 1HE LYS 9 -2.138 -11.187 -0.029 65 2HE LYS 9 2HE LYS 9 -3.815 -10.718 -0.169 66 1HZ LYS 9 1HZ LYS 9 -3.361 -12.720 -1.415 67 2HZ LYS 9 2HZ LYS 9 -3.802 -11.535 -2.479 68 3HZ LYS 9 3HZ LYS 9 -2.216 -11.979 -2.347 69 H CYS 10 H CYS 10 0.305 -5.329 -0.251 70 HA CYS 10 HA CYS 10 0.334 -2.500 -0.085 71 1HB CYS 10 1HB CYS 10 1.780 -3.693 1.053 72 2HB CYS 10 2HB CYS 10 2.389 -4.582 -0.281 73 H ARG 11 H ARG 11 -0.684 -1.549 -1.822 74 HA ARG 11 HA ARG 11 0.100 -1.571 -4.521 75 1HB ARG 11 1HB ARG 11 -1.270 0.655 -2.814 76 2HB ARG 11 2HB ARG 11 -1.285 0.364 -4.537 77 1HG ARG 11 1HG ARG 11 -2.429 -1.958 -3.136 78 2HG ARG 11 2HG ARG 11 -3.246 -0.492 -2.690 79 1HD ARG 11 2HD ARG 11 -4.306 -0.214 -4.649 80 2HD ARG 11 1HD ARG 11 -2.789 -0.383 -5.561 81 HE ARG 11 HE ARG 11 -3.404 -2.871 -4.575 82 1HH1 ARG 11 1HH2 ARG 11 -4.461 -0.673 -7.151 83 2HH1 ARG 11 2HH2 ARG 11 -4.690 -2.051 -8.341 84 1HH2 ARG 11 2HH1 ARG 11 -3.769 -4.463 -6.059 85 2HH2 ARG 11 1HH1 ARG 11 -4.323 -4.056 -7.760 86 H ARG 12 H ARG 12 1.408 -0.332 -5.514 87 HA ARG 12 HA ARG 12 3.270 1.507 -4.230 88 1HB ARG 12 1HB ARG 12 3.494 0.705 -7.066 89 2HB ARG 12 2HB ARG 12 4.789 1.365 -6.111 90 1HG ARG 12 1HG ARG 12 3.521 -1.413 -5.742 91 2HG ARG 12 2HG ARG 12 5.073 -1.069 -6.472 92 1HD ARG 12 2HD ARG 12 5.973 -0.142 -4.275 93 2HD ARG 12 1HD ARG 12 4.383 -0.352 -3.526 94 HE ARG 12 HE ARG 12 4.978 -2.946 -4.504 95 1HH1 ARG 12 1HH1 ARG 12 6.381 -0.709 -2.118 96 2HH1 ARG 12 2HH1 ARG 12 6.947 -2.123 -1.096 97 1HH2 ARG 12 1HH2 ARG 12 5.705 -4.485 -3.273 98 2HH2 ARG 12 2HH2 ARG 12 6.589 -4.117 -1.708 99 H TYR 13 H TYR 13 1.377 2.932 -3.931 100 HA TYR 13 HA TYR 13 0.951 5.044 -6.054 101 1HB TYR 13 1HB TYR 13 -0.384 4.737 -3.283 102 2HB TYR 13 2HB TYR 13 -0.603 5.934 -4.438 103 HD1 TYR 13 HD1 TYR 13 -2.163 3.296 -3.035 104 HD2 TYR 13 HD2 TYR 13 -1.217 4.636 -7.019 105 HE1 TYR 13 HE1 TYR 13 -4.025 1.995 -3.919 106 HE2 TYR 13 HE2 TYR 13 -3.075 3.286 -7.896 107 HH TYR 13 HH TYR 13 -4.754 1.922 -7.413 108 HA HYP 14 HA HYP 14 3.962 7.579 -4.583 109 1HB HYP 14 1HB HYP 14 3.073 10.230 -4.595 110 2HB HYP 14 2HB HYP 14 3.453 9.303 -6.045 111 1HD HYP 14 1HD HYP 14 -0.046 7.656 -5.356 112 2HD HYP 14 2HD HYP 14 1.188 7.236 -6.480 113 HOD HYP 14 HOD HYP 14 1.403 10.717 -6.795 114 HG HYP 14 HG HYP 14 0.746 9.681 -4.852 115 H GLY 15 H GLY 15 4.502 7.072 -2.607 116 1HA GLY 15 1HA GLY 15 5.356 8.017 -0.420 117 2HA GLY 15 2HA GLY 15 3.862 8.935 -0.230 118 H CYS 16 H CYS 16 3.704 5.502 -1.191 119 HA CYS 16 HA CYS 16 2.659 4.704 1.500 120 1HB CYS 16 1HB CYS 16 1.121 4.484 -0.410 121 2HB CYS 16 2HB CYS 16 2.296 3.621 -1.399 122 H SER 17 H SER 17 5.551 4.585 -0.061 123 HA SER 17 HA SER 17 6.746 2.059 0.946 124 1HB SER 17 2HB SER 17 7.963 4.892 0.844 125 2HB SER 17 1HB SER 17 8.859 3.425 1.246 126 HG SER 17 HG SER 17 9.017 3.959 -0.931 127 H SER 18 H SER 18 5.128 4.526 2.672 128 HA SER 18 HA SER 18 5.784 3.186 5.242 129 1HB SER 18 1HB SER 18 5.775 5.267 6.486 130 2HB SER 18 2HB SER 18 6.808 5.518 5.061 131 HG SER 18 HG SER 18 4.091 6.284 5.292 132 H ALA 19 H ALA 19 3.618 2.816 3.196 133 HA ALA 19 HA ALA 19 1.383 2.552 5.161 134 1HB ALA 19 1HB ALA 19 1.797 0.964 2.585 135 2HB ALA 19 2HB ALA 19 0.384 0.904 3.659 136 3HB ALA 19 3HB ALA 19 0.749 2.408 2.805 137 H SER 20 H SER 20 1.151 0.918 6.427 138 HA SER 20 HA SER 20 3.157 -0.684 7.331 139 1HB SER 20 1HB SER 20 1.558 -1.389 8.881 140 2HB SER 20 2HB SER 20 1.522 0.302 8.623 141 HG SER 20 HG SER 20 -0.358 -0.060 7.297 142 H CYS 21 H CYS 21 0.349 -1.840 5.498 143 HA CYS 21 HA CYS 21 1.089 -4.699 5.186 144 1HB CYS 21 2HB CYS 21 -0.159 -4.523 2.967 145 2HB CYS 21 1HB CYS 21 -1.056 -3.970 4.380 146 H CYS 22 H CYS 22 2.668 -1.980 4.009 147 HA CYS 22 HA CYS 22 4.354 -3.115 1.856 148 1HB CYS 22 1HB CYS 22 3.854 -0.365 3.073 149 2HB CYS 22 2HB CYS 22 5.329 -0.600 2.368 150 H GLN 23 H GLN 23 4.664 -2.427 5.239 151 HA GLN 23 HA GLN 23 7.457 -2.996 5.591 152 1HB GLN 23 1HB GLN 23 5.145 -3.038 7.544 153 2HB GLN 23 2HB GLN 23 6.717 -3.149 7.910 154 1HG GLN 23 1HG GLN 23 5.224 -0.748 6.895 155 2HG GLN 23 2HG GLN 23 6.176 -0.855 8.353 156 1HE2 GLN 23 1HE2 GLN 23 6.262 1.207 5.954 157 2HE2 GLN 23 2HE2 GLN 23 7.746 0.733 4.990 158 H ARG 24 H ARG 24 4.659 -5.249 5.650 159 HA ARG 24 HA ARG 24 6.452 -7.571 6.431 160 1HB ARG 24 1HB ARG 24 5.522 -6.226 8.472 161 2HB ARG 24 2HB ARG 24 3.902 -6.605 8.050 162 1HG ARG 24 1HG ARG 24 4.456 -9.096 8.351 163 2HG ARG 24 2HG ARG 24 6.135 -8.705 8.669 164 1HD ARG 24 2HD ARG 24 3.738 -7.929 10.466 165 2HD ARG 24 1HD ARG 24 4.856 -9.263 10.742 166 HE ARG 24 HE ARG 24 6.492 -6.880 10.570 167 1HH1 ARG 24 1HH2 ARG 24 4.004 -8.210 12.734 168 2HH1 ARG 24 2HH2 ARG 24 4.721 -7.286 14.148 169 1HH2 ARG 24 2HH1 ARG 24 7.223 -5.875 12.248 170 2HH2 ARG 24 1HH1 ARG 24 6.421 -6.054 13.889 171 1HN NH2 25 1HN NH2 25 3.890 -9.381 4.771 172 2HN NH2 25 2HN NH2 25 5.468 -9.653 5.748 Start of MODEL 10 1 1H HIS 1 1H HIS 1 -3.743 9.987 -1.491 2 2H HIS 1 2H HIS 1 -2.907 10.350 -2.869 3 3H HIS 1 3H HIS 1 -4.557 10.412 -2.864 4 HA HIS 1 HA HIS 1 -3.815 8.426 -4.022 5 1HB HIS 1 2HB HIS 1 -2.636 6.655 -2.941 6 2HB HIS 1 1HB HIS 1 -1.690 8.149 -3.090 7 HD1 HIS 1 HD1 HIS 1 -3.275 5.842 -0.367 8 HD2 HIS 1 HD2 HIS 1 -0.280 8.814 -1.060 9 HE1 HIS 1 HE1 HIS 1 -1.615 5.899 1.578 10 HE2 HIS 1 HE2 HIS 1 0.224 7.673 1.277 11 HA HYP 2 HA HYP 2 -7.513 6.125 -2.887 12 1HB HYP 2 1HB HYP 2 -5.637 3.960 -3.784 13 2HB HYP 2 2HB HYP 2 -7.303 4.101 -4.390 14 1HD HYP 2 1HD HYP 2 -4.014 5.556 -4.117 15 2HD HYP 2 2HD HYP 2 -4.254 6.885 -5.159 16 HOD HYP 2 HOD HYP 2 -9.688 2.730 1.204 17 HG HYP 2 HG HYP 2 -5.232 4.832 -5.954 18 HA HYP 3 HA HYP 3 -6.291 3.563 0.887 19 1HB HYP 3 1HB HYP 3 -7.249 0.992 -0.413 20 2HB HYP 3 2HB HYP 3 -7.574 1.634 1.200 21 1HD HYP 3 1HD HYP 3 -8.123 2.913 -2.584 22 2HD HYP 3 2HD HYP 3 -8.923 4.301 -1.828 23 HOD HYP 3 HOD HYP 3 -6.258 6.759 -6.585 24 HG HYP 3 HG HYP 3 -9.443 1.771 -0.830 25 H CYS 4 H CYS 4 -4.133 2.845 1.296 26 HA CYS 4 HA CYS 4 -2.626 1.859 -1.115 27 1HB CYS 4 1HB CYS 4 -1.534 3.569 0.416 28 2HB CYS 4 2HB CYS 4 -1.375 2.284 1.619 29 H CYS 5 H CYS 5 -4.135 0.403 1.795 30 HA CYS 5 HA CYS 5 -2.831 -2.144 0.988 31 1HB CYS 5 1HB CYS 5 -4.434 -1.818 3.575 32 2HB CYS 5 2HB CYS 5 -3.309 -3.070 3.095 33 H LEU 6 H LEU 6 -4.138 -2.719 -0.573 34 HA LEU 6 HA LEU 6 -7.037 -2.216 -0.512 35 1HB LEU 6 1HB LEU 6 -5.747 -0.968 -2.413 36 2HB LEU 6 2HB LEU 6 -5.310 -2.500 -3.029 37 HG LEU 6 HG LEU 6 -7.573 -3.085 -3.240 38 1HD1 LEU 6 1HD2 LEU 6 -9.533 -1.396 -3.157 39 2HD1 LEU 6 2HD2 LEU 6 -8.863 -1.736 -1.562 40 3HD1 LEU 6 3HD2 LEU 6 -8.415 -0.228 -2.401 41 1HD2 LEU 6 1HD1 LEU 6 -6.552 -2.246 -5.173 42 2HD2 LEU 6 2HD1 LEU 6 -8.256 -1.749 -5.186 43 3HD2 LEU 6 3HD1 LEU 6 -6.984 -0.549 -4.751 44 H TYR 7 H TYR 7 -7.808 -4.044 -0.463 45 HA TYR 7 HA TYR 7 -8.319 -6.317 -0.336 46 1HB TYR 7 1HB TYR 7 -5.955 -6.898 -2.118 47 2HB TYR 7 2HB TYR 7 -7.429 -7.843 -1.813 48 HD1 TYR 7 HD1 TYR 7 -9.566 -5.791 -2.654 49 HD2 TYR 7 HD2 TYR 7 -5.662 -6.498 -4.332 50 HE1 TYR 7 HE1 TYR 7 -10.183 -4.554 -4.688 51 HE2 TYR 7 HE2 TYR 7 -6.304 -5.305 -6.344 52 HH TYR 7 HH TYR 7 -9.559 -3.874 -6.699 53 H GLY 8 H GLY 8 -6.306 -5.042 1.144 54 1HA GLY 8 1HA GLY 8 -5.151 -5.519 3.235 55 2HA GLY 8 2HA GLY 8 -4.747 -7.139 2.646 56 H LYS 9 H LYS 9 -3.947 -5.708 -0.018 57 HA LYS 9 HA LYS 9 -1.088 -5.937 0.893 58 1HB LYS 9 1HB LYS 9 -2.548 -6.725 -1.759 59 2HB LYS 9 2HB LYS 9 -0.863 -7.058 -1.414 60 1HG LYS 9 2HG LYS 9 -1.465 -8.700 0.370 61 2HG LYS 9 1HG LYS 9 -3.152 -8.258 0.244 62 1HD LYS 9 1HD LYS 9 -2.943 -10.313 -0.900 63 2HD LYS 9 2HD LYS 9 -3.262 -9.109 -2.108 64 1HE LYS 9 1HE LYS 9 -0.689 -9.053 -2.712 65 2HE LYS 9 2HE LYS 9 -0.376 -10.238 -1.469 66 1HZ LYS 9 1HZ LYS 9 -1.857 -11.794 -2.651 67 2HZ LYS 9 2HZ LYS 9 -0.628 -11.271 -3.623 68 3HZ LYS 9 3HZ LYS 9 -2.154 -10.670 -3.825 69 H CYS 10 H CYS 10 0.312 -5.320 -0.252 70 HA CYS 10 HA CYS 10 0.342 -2.487 -0.084 71 1HB CYS 10 1HB CYS 10 1.788 -3.686 1.057 72 2HB CYS 10 2HB CYS 10 2.395 -4.574 -0.277 73 H ARG 11 H ARG 11 -0.629 -1.492 -1.811 74 HA ARG 11 HA ARG 11 0.120 -1.572 -4.516 75 1HB ARG 11 1HB ARG 11 -1.221 0.654 -2.779 76 2HB ARG 11 2HB ARG 11 -1.277 0.412 -4.503 77 1HG ARG 11 1HG ARG 11 -2.381 -1.939 -3.107 78 2HG ARG 11 2HG ARG 11 -3.216 -0.468 -2.706 79 1HD ARG 11 2HD ARG 11 -4.221 -0.219 -4.701 80 2HD ARG 11 1HD ARG 11 -2.688 -0.449 -5.582 81 HE ARG 11 HE ARG 11 -3.385 -2.880 -4.515 82 1HH1 ARG 11 2HH2 ARG 11 -4.322 -0.763 -7.200 83 2HH1 ARG 11 1HH2 ARG 11 -4.542 -2.180 -8.346 84 1HH2 ARG 11 2HH1 ARG 11 -3.735 -4.522 -5.949 85 2HH2 ARG 11 1HH1 ARG 11 -4.230 -4.169 -7.680 86 H ARG 12 H ARG 12 1.299 -0.263 -5.618 87 HA ARG 12 HA ARG 12 3.290 1.537 -4.398 88 1HB ARG 12 2HB ARG 12 4.495 1.446 -6.670 89 2HB ARG 12 1HB ARG 12 4.379 -0.028 -5.744 90 1HG ARG 12 2HG ARG 12 4.147 -0.598 -8.024 91 2HG ARG 12 1HG ARG 12 2.627 -0.942 -7.236 92 1HD ARG 12 1HD ARG 12 1.605 1.155 -8.190 93 2HD ARG 12 2HD ARG 12 3.153 1.631 -8.917 94 HE ARG 12 HE ARG 12 2.466 -1.048 -9.882 95 1HH1 ARG 12 1HH2 ARG 12 1.285 2.290 -10.220 96 2HH1 ARG 12 2HH2 ARG 12 0.583 1.891 -11.868 97 1HH2 ARG 12 1HH1 ARG 12 1.635 -1.387 -11.772 98 2HH2 ARG 12 2HH1 ARG 12 0.769 -0.051 -12.685 99 H TYR 13 H TYR 13 1.440 2.917 -3.968 100 HA TYR 13 HA TYR 13 0.899 5.055 -6.051 101 1HB TYR 13 2HB TYR 13 -0.399 4.671 -3.276 102 2HB TYR 13 1HB TYR 13 -0.635 5.905 -4.402 103 HD1 TYR 13 HD1 TYR 13 -2.209 3.285 -3.028 104 HD2 TYR 13 HD2 TYR 13 -1.231 4.604 -7.012 105 HE1 TYR 13 HE1 TYR 13 -4.062 1.979 -3.919 106 HE2 TYR 13 HE2 TYR 13 -3.081 3.249 -7.896 107 HH TYR 13 HH TYR 13 -5.178 1.342 -5.738 108 HA HYP 14 HA HYP 14 3.931 7.584 -4.582 109 1HB HYP 14 1HB HYP 14 3.023 10.223 -4.550 110 2HB HYP 14 2HB HYP 14 3.385 9.319 -6.018 111 1HD HYP 14 1HD HYP 14 -0.093 7.645 -5.299 112 2HD HYP 14 2HD HYP 14 1.125 7.248 -6.448 113 HOD HYP 14 HOD HYP 14 1.317 10.734 -6.713 114 HG HYP 14 HG HYP 14 0.696 9.665 -4.776 115 H GLY 15 H GLY 15 4.514 7.069 -2.613 116 1HA GLY 15 1HA GLY 15 5.378 8.005 -0.431 117 2HA GLY 15 2HA GLY 15 3.884 8.920 -0.226 118 H CYS 16 H CYS 16 3.707 5.496 -1.191 119 HA CYS 16 HA CYS 16 2.668 4.695 1.500 120 1HB CYS 16 1HB CYS 16 1.132 4.474 -0.407 121 2HB CYS 16 2HB CYS 16 2.305 3.613 -1.401 122 H SER 17 H SER 17 5.559 4.579 -0.060 123 HA SER 17 HA SER 17 6.767 2.064 0.957 124 1HB SER 17 1HB SER 17 7.964 4.907 0.861 125 2HB SER 17 2HB SER 17 8.869 3.445 1.265 126 HG SER 17 HG SER 17 9.032 3.983 -0.910 127 H SER 18 H SER 18 5.131 4.525 2.675 128 HA SER 18 HA SER 18 5.784 3.193 5.249 129 1HB SER 18 1HB SER 18 5.769 5.276 6.490 130 2HB SER 18 2HB SER 18 6.804 5.526 5.067 131 HG SER 18 HG SER 18 4.084 6.287 5.290 132 H ALA 19 H ALA 19 3.624 2.813 3.201 133 HA ALA 19 HA ALA 19 1.383 2.553 5.160 134 1HB ALA 19 1HB ALA 19 1.805 0.959 2.589 135 2HB ALA 19 2HB ALA 19 0.389 0.901 3.660 136 3HB ALA 19 3HB ALA 19 0.756 2.403 2.803 137 H SER 20 H SER 20 1.151 0.921 6.431 138 HA SER 20 HA SER 20 3.156 -0.680 7.339 139 1HB SER 20 1HB SER 20 1.555 -1.384 8.889 140 2HB SER 20 2HB SER 20 1.518 0.307 8.628 141 HG SER 20 HG SER 20 -0.297 -1.629 7.580 142 H CYS 21 H CYS 21 0.353 -1.838 5.502 143 HA CYS 21 HA CYS 21 1.094 -4.697 5.196 144 1HB CYS 21 1HB CYS 21 -0.154 -4.526 2.977 145 2HB CYS 21 2HB CYS 21 -1.052 -3.969 4.387 146 H CYS 22 H CYS 22 2.671 -1.976 4.015 147 HA CYS 22 HA CYS 22 4.360 -3.115 1.867 148 1HB CYS 22 1HB CYS 22 3.862 -0.364 3.083 149 2HB CYS 22 2HB CYS 22 5.338 -0.600 2.380 150 H GLN 23 H GLN 23 4.668 -2.419 5.248 151 HA GLN 23 HA GLN 23 7.456 -3.009 5.610 152 1HB GLN 23 1HB GLN 23 5.139 -3.035 7.558 153 2HB GLN 23 2HB GLN 23 6.710 -3.147 7.926 154 1HG GLN 23 1HG GLN 23 5.222 -0.747 6.904 155 2HG GLN 23 2HG GLN 23 6.174 -0.852 8.362 156 1HE2 GLN 23 1HE2 GLN 23 6.264 1.211 5.968 157 2HE2 GLN 23 2HE2 GLN 23 7.749 0.740 5.006 158 H ARG 24 H ARG 24 4.648 -5.246 5.662 159 HA ARG 24 HA ARG 24 6.411 -7.569 6.524 160 1HB ARG 24 1HB ARG 24 5.434 -6.195 8.518 161 2HB ARG 24 2HB ARG 24 3.820 -6.538 8.035 162 1HG ARG 24 1HG ARG 24 4.306 -9.052 8.371 163 2HG ARG 24 2HG ARG 24 5.945 -8.638 8.849 164 1HD ARG 24 1HD ARG 24 4.695 -9.026 10.864 165 2HD ARG 24 2HD ARG 24 5.069 -7.320 10.829 166 HE ARG 24 HE ARG 24 2.325 -8.618 10.401 167 1HH1 ARG 24 1HH1 ARG 24 4.134 -5.574 10.772 168 2HH1 ARG 24 2HH1 ARG 24 2.564 -4.666 11.049 169 1HH2 ARG 24 2HH2 ARG 24 0.612 -7.482 10.728 170 2HH2 ARG 24 1HH2 ARG 24 0.709 -5.674 11.026 171 1HN NH2 25 1HN NH2 25 3.883 -9.393 4.823 172 2HN NH2 25 2HN NH2 25 5.443 -9.652 5.831 Start of MODEL 11 1 1H HIS 1 1H HIS 1 -4.567 10.563 -2.529 2 2H HIS 1 2H HIS 1 -2.918 10.490 -2.607 3 3H HIS 1 3H HIS 1 -3.700 10.045 -1.221 4 HA HIS 1 HA HIS 1 -3.894 8.651 -3.841 5 1HB HIS 1 2HB HIS 1 -2.700 6.797 -2.907 6 2HB HIS 1 1HB HIS 1 -1.735 8.275 -3.039 7 HD1 HIS 1 HD1 HIS 1 -3.360 6.012 -0.257 8 HD2 HIS 1 HD2 HIS 1 -0.143 8.719 -1.079 9 HE1 HIS 1 HE1 HIS 1 -1.625 5.939 1.630 10 HE2 HIS 1 HE2 HIS 1 0.350 7.542 1.243 11 HA HYP 2 HA HYP 2 -7.570 6.309 -2.723 12 1HB HYP 2 1HB HYP 2 -5.758 4.194 -3.822 13 2HB HYP 2 2HB HYP 2 -7.441 4.393 -4.361 14 1HD HYP 2 1HD HYP 2 -4.116 5.769 -4.100 15 2HD HYP 2 2HD HYP 2 -4.351 7.166 -5.036 16 HOD HYP 2 HOD HYP 2 -8.896 4.024 0.804 17 HG HYP 2 HG HYP 2 -5.421 5.212 -5.947 18 HA HYP 3 HA HYP 3 -6.369 3.599 0.906 19 1HB HYP 3 1HB HYP 3 -7.314 1.056 -0.458 20 2HB HYP 3 2HB HYP 3 -7.650 1.664 1.162 21 1HD HYP 3 1HD HYP 3 -8.155 3.039 -2.600 22 2HD HYP 3 2HD HYP 3 -8.978 4.404 -1.808 23 HOD HYP 3 HOD HYP 3 -6.423 7.198 -6.392 24 HG HYP 3 HG HYP 3 -9.489 1.838 -0.900 25 H CYS 4 H CYS 4 -4.209 2.880 1.313 26 HA CYS 4 HA CYS 4 -2.689 1.998 -1.121 27 1HB CYS 4 1HB CYS 4 -1.589 3.629 0.474 28 2HB CYS 4 2HB CYS 4 -1.449 2.305 1.637 29 H CYS 5 H CYS 5 -4.193 0.413 1.727 30 HA CYS 5 HA CYS 5 -2.875 -2.081 0.795 31 1HB CYS 5 1HB CYS 5 -4.414 -1.857 3.451 32 2HB CYS 5 2HB CYS 5 -3.282 -3.083 2.920 33 H LEU 6 H LEU 6 -4.217 -2.688 -0.699 34 HA LEU 6 HA LEU 6 -7.132 -2.268 -0.516 35 1HB LEU 6 1HB LEU 6 -5.954 -0.950 -2.422 36 2HB LEU 6 2HB LEU 6 -5.485 -2.454 -3.095 37 HG LEU 6 HG LEU 6 -7.740 -3.079 -3.263 38 1HD1 LEU 6 1HD2 LEU 6 -9.722 -1.418 -3.093 39 2HD1 LEU 6 2HD2 LEU 6 -9.010 -1.785 -1.520 40 3HD1 LEU 6 3HD2 LEU 6 -8.605 -0.253 -2.335 41 1HD2 LEU 6 1HD1 LEU 6 -8.440 -1.616 -5.171 42 2HD2 LEU 6 2HD1 LEU 6 -6.755 -2.174 -5.178 43 3HD2 LEU 6 3HD1 LEU 6 -7.120 -0.487 -4.683 44 H TYR 7 H TYR 7 -7.864 -4.121 -0.532 45 HA TYR 7 HA TYR 7 -8.300 -6.409 -0.487 46 1HB TYR 7 1HB TYR 7 -5.881 -6.857 -2.239 47 2HB TYR 7 2HB TYR 7 -7.329 -7.858 -1.997 48 HD1 TYR 7 HD1 TYR 7 -5.503 -6.160 -4.362 49 HD2 TYR 7 HD2 TYR 7 -9.555 -6.055 -2.903 50 HE1 TYR 7 HE1 TYR 7 -6.186 -4.978 -6.365 51 HE2 TYR 7 HE2 TYR 7 -10.227 -4.845 -4.939 52 HH TYR 7 HH TYR 7 -7.869 -4.033 -7.476 53 H GLY 8 H GLY 8 -6.324 -5.080 1.041 54 1HA GLY 8 1HA GLY 8 -5.192 -5.531 3.145 55 2HA GLY 8 2HA GLY 8 -4.777 -7.153 2.572 56 H LYS 9 H LYS 9 -3.948 -5.682 -0.094 57 HA LYS 9 HA LYS 9 -1.134 -5.922 0.864 58 1HB LYS 9 2HB LYS 9 -2.623 -6.564 -1.832 59 2HB LYS 9 1HB LYS 9 -0.920 -6.891 -1.587 60 1HG LYS 9 1HG LYS 9 -1.333 -8.673 0.002 61 2HG LYS 9 2HG LYS 9 -2.964 -8.160 0.260 62 1HD LYS 9 2HD LYS 9 -3.035 -10.177 -1.055 63 2HD LYS 9 1HD LYS 9 -3.622 -8.884 -2.052 64 1HE LYS 9 1HE LYS 9 -1.257 -8.731 -3.222 65 2HE LYS 9 2HE LYS 9 -0.673 -10.017 -2.195 66 1HZ LYS 9 1HZ LYS 9 -1.423 -10.859 -4.316 67 2HZ LYS 9 2HZ LYS 9 -2.397 -11.484 -3.137 68 3HZ LYS 9 3HZ LYS 9 -2.950 -10.265 -4.106 69 H CYS 10 H CYS 10 0.280 -5.323 -0.191 70 HA CYS 10 HA CYS 10 0.441 -2.445 -0.079 71 1HB CYS 10 1HB CYS 10 1.783 -3.721 1.153 72 2HB CYS 10 2HB CYS 10 2.401 -4.646 -0.154 73 H ARG 11 H ARG 11 -0.373 -1.436 -1.860 74 HA ARG 11 HA ARG 11 0.818 -1.919 -4.545 75 1HB ARG 11 2HB ARG 11 -1.024 -0.335 -5.177 76 2HB ARG 11 1HB ARG 11 -1.268 -2.064 -5.010 77 1HG ARG 11 2HG ARG 11 -2.606 -1.621 -2.833 78 2HG ARG 11 1HG ARG 11 -2.146 0.087 -2.978 79 1HD ARG 11 1HD ARG 11 -4.323 -0.461 -3.656 80 2HD ARG 11 2HD ARG 11 -3.448 0.259 -5.004 81 HE ARG 11 HE ARG 11 -3.431 -2.712 -4.979 82 1HH1 ARG 11 1HH2 ARG 11 -4.864 0.145 -6.515 83 2HH1 ARG 11 2HH2 ARG 11 -5.202 -0.823 -8.037 84 1HH2 ARG 11 2HH1 ARG 11 -3.964 -3.750 -6.723 85 2HH2 ARG 11 1HH1 ARG 11 -4.727 -2.876 -8.144 86 H ARG 12 H ARG 12 1.944 -0.461 -5.360 87 HA ARG 12 HA ARG 12 3.055 1.666 -3.835 88 1HB ARG 12 1HB ARG 12 4.039 0.910 -6.520 89 2HB ARG 12 2HB ARG 12 4.934 1.862 -5.382 90 1HG ARG 12 1HG ARG 12 4.147 -1.090 -4.979 91 2HG ARG 12 2HG ARG 12 5.719 -0.502 -5.474 92 1HD ARG 12 2HD ARG 12 5.990 0.761 -3.256 93 2HD ARG 12 1HD ARG 12 4.382 0.212 -2.759 94 HE ARG 12 HE ARG 12 5.646 -2.215 -3.375 95 1HH1 ARG 12 1HH1 ARG 12 6.341 0.452 -1.123 96 2HH1 ARG 12 2HH1 ARG 12 7.136 -0.714 0.049 97 1HH2 ARG 12 1HH2 ARG 12 6.616 -3.453 -1.971 98 2HH2 ARG 12 2HH2 ARG 12 7.280 -2.775 -0.401 99 H TYR 13 H TYR 13 1.055 2.844 -3.968 100 HA TYR 13 HA TYR 13 0.798 5.025 -6.028 101 1HB TYR 13 1HB TYR 13 -0.527 4.785 -3.243 102 2HB TYR 13 2HB TYR 13 -0.699 6.003 -4.385 103 HD1 TYR 13 HD1 TYR 13 -1.420 4.866 -6.961 104 HD2 TYR 13 HD2 TYR 13 -2.312 3.347 -3.030 105 HE1 TYR 13 HE1 TYR 13 -3.385 3.682 -7.846 106 HE2 TYR 13 HE2 TYR 13 -4.285 2.223 -3.917 107 HH TYR 13 HH TYR 13 -5.173 2.461 -7.362 108 HA HYP 14 HA HYP 14 3.910 7.418 -4.712 109 1HB HYP 14 1HB HYP 14 3.159 10.121 -4.745 110 2HB HYP 14 2HB HYP 14 3.454 9.150 -6.185 111 1HD HYP 14 1HD HYP 14 -0.101 7.685 -5.363 112 2HD HYP 14 2HD HYP 14 1.085 7.179 -6.504 113 HOD HYP 14 HOD HYP 14 0.222 9.640 -7.127 114 HG HYP 14 HG HYP 14 0.802 9.681 -4.928 115 H GLY 15 H GLY 15 4.462 6.892 -2.757 116 1HA GLY 15 1HA GLY 15 5.489 7.833 -0.626 117 2HA GLY 15 2HA GLY 15 4.046 8.815 -0.373 118 H CYS 16 H CYS 16 3.688 5.383 -1.303 119 HA CYS 16 HA CYS 16 2.688 4.663 1.421 120 1HB CYS 16 1HB CYS 16 1.093 4.465 -0.430 121 2HB CYS 16 2HB CYS 16 2.197 3.563 -1.465 122 H SER 17 H SER 17 5.536 4.422 -0.185 123 HA SER 17 HA SER 17 6.690 1.927 0.921 124 1HB SER 17 2HB SER 17 8.827 3.140 1.066 125 2HB SER 17 1HB SER 17 8.056 3.423 -0.489 126 HG SER 17 HG SER 17 8.861 5.315 0.452 127 H SER 18 H SER 18 5.113 4.479 2.558 128 HA SER 18 HA SER 18 5.767 3.255 5.188 129 1HB SER 18 1HB SER 18 5.698 5.397 6.322 130 2HB SER 18 2HB SER 18 6.743 5.594 4.900 131 HG SER 18 HG SER 18 4.006 6.311 5.058 132 H ALA 19 H ALA 19 3.605 2.776 3.140 133 HA ALA 19 HA ALA 19 1.345 2.573 5.083 134 1HB ALA 19 1HB ALA 19 0.377 0.868 3.608 135 2HB ALA 19 2HB ALA 19 1.801 0.931 2.547 136 3HB ALA 19 3HB ALA 19 0.731 2.365 2.740 137 H SER 20 H SER 20 1.071 0.963 6.376 138 HA SER 20 HA SER 20 3.054 -0.616 7.369 139 1HB SER 20 1HB SER 20 1.413 -1.295 8.889 140 2HB SER 20 2HB SER 20 1.380 0.391 8.595 141 HG SER 20 HG SER 20 -0.403 -1.568 7.535 142 H CYS 21 H CYS 21 0.302 -1.815 5.478 143 HA CYS 21 HA CYS 21 1.059 -4.678 5.256 144 1HB CYS 21 2HB CYS 21 -0.141 -4.585 3.017 145 2HB CYS 21 1HB CYS 21 -1.074 -3.968 4.378 146 H CYS 22 H CYS 22 2.674 -1.989 4.084 147 HA CYS 22 HA CYS 22 4.416 -3.160 1.990 148 1HB CYS 22 1HB CYS 22 3.870 -0.384 3.127 149 2HB CYS 22 2HB CYS 22 5.364 -0.634 2.466 150 H GLN 23 H GLN 23 4.620 -2.402 5.364 151 HA GLN 23 HA GLN 23 7.409 -2.902 5.790 152 1HB GLN 23 1HB GLN 23 5.063 -2.934 7.703 153 2HB GLN 23 2HB GLN 23 6.635 -3.005 8.103 154 1HG GLN 23 2HG GLN 23 5.134 -0.661 6.974 155 2HG GLN 23 1HG GLN 23 6.038 -0.712 8.464 156 1HE2 GLN 23 1HE2 GLN 23 6.191 1.276 6.016 157 2HE2 GLN 23 2HE2 GLN 23 7.694 0.769 5.096 158 H ARG 24 H ARG 24 4.736 -5.178 5.833 159 HA ARG 24 HA ARG 24 6.511 -7.267 7.305 160 1HB ARG 24 1HB ARG 24 4.438 -6.324 8.504 161 2HB ARG 24 2HB ARG 24 3.423 -7.027 7.270 162 1HG ARG 24 1HG ARG 24 3.450 -8.399 9.279 163 2HG ARG 24 2HG ARG 24 4.014 -9.306 7.891 164 1HD ARG 24 2HD ARG 24 6.423 -9.110 8.706 165 2HD ARG 24 1HD ARG 24 5.886 -8.133 10.060 166 HE ARG 24 HE ARG 24 4.979 -10.067 11.170 167 1HH1 ARG 24 2HH2 ARG 24 6.053 -10.982 7.903 168 2HH1 ARG 24 1HH2 ARG 24 5.940 -12.757 8.351 169 1HH2 ARG 24 2HH1 ARG 24 4.887 -12.111 11.566 170 2HH2 ARG 24 1HH1 ARG 24 5.324 -13.351 10.285 171 1HN NH2 25 1HN NH2 25 7.224 -7.731 4.720 172 2HN NH2 25 2HN NH2 25 6.272 -9.219 4.141 Start of MODEL 12 1 1H HIS 1 1H HIS 1 -3.916 10.074 -1.595 2 2H HIS 1 2H HIS 1 -4.693 10.447 -3.004 3 3H HIS 1 3H HIS 1 -3.043 10.381 -2.964 4 HA HIS 1 HA HIS 1 -3.927 8.415 -4.065 5 1HB HIS 1 2HB HIS 1 -2.767 6.696 -2.904 6 2HB HIS 1 1HB HIS 1 -1.824 8.194 -3.048 7 HD1 HIS 1 HD1 HIS 1 -3.391 5.834 -0.406 8 HD2 HIS 1 HD2 HIS 1 -0.534 8.955 -0.970 9 HE1 HIS 1 HE1 HIS 1 -1.778 5.918 1.565 10 HE2 HIS 1 HE2 HIS 1 -0.027 7.791 1.350 11 HA HYP 2 HA HYP 2 -7.654 6.138 -2.914 12 1HB HYP 2 1HB HYP 2 -5.726 3.958 -3.674 13 2HB HYP 2 2HB HYP 2 -7.384 4.048 -4.314 14 1HD HYP 2 1HD HYP 2 -4.120 5.558 -4.067 15 2HD HYP 2 2HD HYP 2 -4.374 6.844 -5.164 16 HOD HYP 2 HOD HYP 2 -10.229 3.704 0.218 17 HG HYP 2 HG HYP 2 -5.309 4.743 -5.880 18 HA HYP 3 HA HYP 3 -6.305 3.619 0.911 19 1HB HYP 3 1HB HYP 3 -7.238 1.039 -0.398 20 2HB HYP 3 2HB HYP 3 -7.524 1.649 1.234 21 1HD HYP 3 1HD HYP 3 -8.234 2.947 -2.508 22 2HD HYP 3 2HD HYP 3 -9.044 4.315 -1.735 23 HOD HYP 3 HOD HYP 3 -7.284 6.704 -5.309 24 HG HYP 3 HG HYP 3 -9.479 1.775 -0.714 25 H CYS 4 H CYS 4 -4.113 2.921 1.223 26 HA CYS 4 HA CYS 4 -2.652 2.068 -1.244 27 1HB CYS 4 1HB CYS 4 -1.457 3.566 0.404 28 2HB CYS 4 2HB CYS 4 -1.397 2.193 1.520 29 H CYS 5 H CYS 5 -4.040 0.453 1.701 30 HA CYS 5 HA CYS 5 -2.814 -2.058 0.710 31 1HB CYS 5 1HB CYS 5 -4.274 -1.787 3.417 32 2HB CYS 5 2HB CYS 5 -3.167 -3.030 2.878 33 H LEU 6 H LEU 6 -4.214 -2.746 -0.680 34 HA LEU 6 HA LEU 6 -7.108 -2.198 -0.467 35 1HB LEU 6 1HB LEU 6 -5.896 -0.988 -2.441 36 2HB LEU 6 2HB LEU 6 -5.513 -2.536 -3.055 37 HG LEU 6 HG LEU 6 -7.790 -3.087 -3.156 38 1HD1 LEU 6 1HD2 LEU 6 -8.990 -1.696 -1.458 39 2HD1 LEU 6 2HD2 LEU 6 -9.716 -1.387 -3.036 40 3HD1 LEU 6 3HD2 LEU 6 -8.567 -0.207 -2.347 41 1HD2 LEU 6 1HD1 LEU 6 -6.824 -2.308 -5.131 42 2HD2 LEU 6 2HD1 LEU 6 -8.480 -1.672 -5.108 43 3HD2 LEU 6 3HD1 LEU 6 -7.099 -0.586 -4.696 44 H TYR 7 H TYR 7 -7.883 -4.014 -0.348 45 HA TYR 7 HA TYR 7 -8.400 -6.280 -0.155 46 1HB TYR 7 1HB TYR 7 -6.138 -6.896 -2.057 47 2HB TYR 7 2HB TYR 7 -7.583 -7.837 -1.650 48 HD1 TYR 7 HD1 TYR 7 -5.979 -6.524 -4.286 49 HD2 TYR 7 HD2 TYR 7 -9.788 -5.827 -2.401 50 HE1 TYR 7 HE1 TYR 7 -6.730 -5.335 -6.262 51 HE2 TYR 7 HE2 TYR 7 -10.520 -4.598 -4.401 52 HH TYR 7 HH TYR 7 -8.398 -4.214 -7.229 53 H GLY 8 H GLY 8 -6.287 -4.987 1.186 54 1HA GLY 8 1HA GLY 8 -5.067 -5.448 3.243 55 2HA GLY 8 2HA GLY 8 -4.721 -7.084 2.676 56 H LYS 9 H LYS 9 -3.971 -5.692 -0.042 57 HA LYS 9 HA LYS 9 -1.112 -6.023 0.797 58 1HB LYS 9 2HB LYS 9 -2.633 -6.608 -1.872 59 2HB LYS 9 1HB LYS 9 -0.957 -7.023 -1.578 60 1HG LYS 9 2HG LYS 9 -1.577 -8.744 0.111 61 2HG LYS 9 1HG LYS 9 -3.250 -8.224 0.076 62 1HD LYS 9 1HD LYS 9 -3.171 -10.212 -1.192 63 2HD LYS 9 2HD LYS 9 -3.483 -8.925 -2.312 64 1HE LYS 9 2HE LYS 9 -0.936 -8.938 -3.017 65 2HE LYS 9 1HE LYS 9 -0.627 -10.208 -1.860 66 1HZ LYS 9 1HZ LYS 9 -1.007 -11.096 -4.060 67 2HZ LYS 9 2HZ LYS 9 -2.511 -10.422 -4.162 68 3HZ LYS 9 3HZ LYS 9 -2.218 -11.627 -3.071 69 H CYS 10 H CYS 10 0.318 -5.366 -0.209 70 HA CYS 10 HA CYS 10 0.478 -2.542 -0.074 71 1HB CYS 10 1HB CYS 10 1.828 -3.822 1.130 72 2HB CYS 10 2HB CYS 10 2.438 -4.731 -0.185 73 H ARG 11 H ARG 11 -0.429 -1.706 -1.884 74 HA ARG 11 HA ARG 11 0.677 -1.809 -4.540 75 1HB ARG 11 2HB ARG 11 -1.359 0.220 -3.549 76 2HB ARG 11 1HB ARG 11 -0.866 -0.043 -5.159 77 1HG ARG 11 2HG ARG 11 -1.464 -2.291 -5.100 78 2HG ARG 11 1HG ARG 11 -2.037 -2.249 -3.411 79 1HD ARG 11 1HD ARG 11 -3.783 -0.578 -3.797 80 2HD ARG 11 2HD ARG 11 -3.201 -0.210 -5.414 81 HE ARG 11 HE ARG 11 -3.723 -2.948 -4.580 82 1HH1 ARG 11 2HH2 ARG 11 -4.416 -0.470 -7.018 83 2HH1 ARG 11 1HH2 ARG 11 -4.863 -1.722 -8.282 84 1HH2 ARG 11 1HH1 ARG 11 -4.441 -4.372 -6.123 85 2HH2 ARG 11 2HH1 ARG 11 -4.876 -3.785 -7.806 86 H ARG 12 H ARG 12 1.189 -0.058 -5.666 87 HA ARG 12 HA ARG 12 3.284 1.571 -4.526 88 1HB ARG 12 1HB ARG 12 4.241 1.342 -6.808 89 2HB ARG 12 2HB ARG 12 3.854 -0.230 -6.187 90 1HG ARG 12 1HG ARG 12 1.924 1.216 -8.100 91 2HG ARG 12 2HG ARG 12 3.374 0.475 -8.732 92 1HD ARG 12 1HD ARG 12 2.753 -1.761 -8.045 93 2HD ARG 12 2HD ARG 12 1.509 -1.234 -6.949 94 HE ARG 12 HE ARG 12 1.254 -1.597 -9.899 95 1HH1 ARG 12 2HH2 ARG 12 -0.231 0.073 -7.130 96 2HH1 ARG 12 1HH2 ARG 12 -1.835 0.143 -8.019 97 1HH2 ARG 12 2HH1 ARG 12 -0.619 -1.458 -10.810 98 2HH2 ARG 12 1HH1 ARG 12 -2.036 -0.664 -9.958 99 H TYR 13 H TYR 13 1.309 2.966 -3.982 100 HA TYR 13 HA TYR 13 0.822 5.189 -5.984 101 1HB TYR 13 1HB TYR 13 -0.504 4.721 -3.236 102 2HB TYR 13 2HB TYR 13 -0.737 5.969 -4.342 103 HD1 TYR 13 HD1 TYR 13 -2.220 3.202 -3.084 104 HD2 TYR 13 HD2 TYR 13 -1.334 4.797 -6.980 105 HE1 TYR 13 HE1 TYR 13 -4.022 1.859 -4.042 106 HE2 TYR 13 HE2 TYR 13 -3.125 3.416 -7.938 107 HH TYR 13 HH TYR 13 -5.119 1.286 -5.889 108 HA HYP 14 HA HYP 14 3.841 7.657 -4.511 109 1HB HYP 14 1HB HYP 14 2.939 10.305 -4.345 110 2HB HYP 14 2HB HYP 14 3.279 9.463 -5.856 111 1HD HYP 14 1HD HYP 14 -0.184 7.752 -5.151 112 2HD HYP 14 2HD HYP 14 1.022 7.395 -6.323 113 HOD HYP 14 HOD HYP 14 1.512 9.531 -7.233 114 HG HYP 14 HG HYP 14 0.610 9.747 -4.556 115 H GLY 15 H GLY 15 4.475 7.059 -2.585 116 1HA GLY 15 1HA GLY 15 5.436 7.898 -0.403 117 2HA GLY 15 2HA GLY 15 3.966 8.827 -0.108 118 H CYS 16 H CYS 16 3.679 5.457 -1.204 119 HA CYS 16 HA CYS 16 2.667 4.574 1.464 120 1HB CYS 16 1HB CYS 16 1.136 4.409 -0.440 121 2HB CYS 16 2HB CYS 16 2.294 3.580 -1.467 122 H SER 17 H SER 17 5.549 4.457 -0.146 123 HA SER 17 HA SER 17 6.760 1.956 0.879 124 1HB SER 17 2HB SER 17 8.873 3.211 1.048 125 2HB SER 17 1HB SER 17 8.085 3.525 -0.491 126 HG SER 17 HG SER 17 7.260 5.465 0.422 127 H SER 18 H SER 18 5.177 4.451 2.599 128 HA SER 18 HA SER 18 5.840 3.167 5.194 129 1HB SER 18 1HB SER 18 5.799 5.279 6.382 130 2HB SER 18 2HB SER 18 6.838 5.502 4.958 131 HG SER 18 HG SER 18 4.111 6.243 5.152 132 H ALA 19 H ALA 19 3.681 2.734 3.149 133 HA ALA 19 HA ALA 19 1.412 2.523 5.075 134 1HB ALA 19 1HB ALA 19 0.822 2.325 2.713 135 2HB ALA 19 2HB ALA 19 0.454 0.830 3.582 136 3HB ALA 19 3HB ALA 19 1.887 0.889 2.534 137 H SER 20 H SER 20 1.161 0.919 6.378 138 HA SER 20 HA SER 20 3.148 -0.664 7.347 139 1HB SER 20 1HB SER 20 1.522 -1.346 8.880 140 2HB SER 20 2HB SER 20 1.487 0.341 8.591 141 HG SER 20 HG SER 20 -0.368 -0.049 7.237 142 H CYS 21 H CYS 21 0.390 -1.854 5.478 143 HA CYS 21 HA CYS 21 1.112 -4.721 5.237 144 1HB CYS 21 2HB CYS 21 -0.087 -4.616 3.014 145 2HB CYS 21 1HB CYS 21 -1.011 -3.945 4.356 146 H CYS 22 H CYS 22 2.730 -2.034 4.037 147 HA CYS 22 HA CYS 22 4.475 -3.223 1.962 148 1HB CYS 22 1HB CYS 22 3.936 -0.441 3.092 149 2HB CYS 22 2HB CYS 22 5.427 -0.689 2.430 150 H GLN 23 H GLN 23 4.690 -2.461 5.324 151 HA GLN 23 HA GLN 23 7.484 -3.004 5.756 152 1HB GLN 23 1HB GLN 23 5.130 -3.003 7.659 153 2HB GLN 23 2HB GLN 23 6.694 -3.102 8.060 154 1HG GLN 23 2HG GLN 23 5.223 -0.726 6.954 155 2HG GLN 23 1HG GLN 23 6.141 -0.796 8.435 156 1HE2 GLN 23 1HE2 GLN 23 6.283 1.200 5.984 157 2HE2 GLN 23 2HE2 GLN 23 7.779 0.691 5.056 158 H ARG 24 H ARG 24 4.686 -5.264 5.814 159 HA ARG 24 HA ARG 24 6.469 -7.562 6.647 160 1HB ARG 24 1HB ARG 24 5.552 -6.158 8.670 161 2HB ARG 24 2HB ARG 24 3.939 -6.554 8.275 162 1HG ARG 24 2HG ARG 24 4.648 -8.004 10.078 163 2HG ARG 24 1HG ARG 24 4.450 -9.016 8.666 164 1HD ARG 24 2HD ARG 24 6.438 -9.733 9.884 165 2HD ARG 24 1HD ARG 24 6.941 -9.095 8.320 166 HE ARG 24 HE ARG 24 7.065 -6.989 10.418 167 1HH1 ARG 24 1HH1 ARG 24 8.855 -9.800 9.180 168 2HH1 ARG 24 2HH1 ARG 24 10.422 -9.109 9.838 169 1HH2 ARG 24 2HH2 ARG 24 8.903 -6.298 11.123 170 2HH2 ARG 24 1HH2 ARG 24 10.445 -7.259 10.864 171 1HN NH2 25 1HN NH2 25 3.884 -9.420 5.081 172 2HN NH2 25 2HN NH2 25 5.460 -9.669 6.066 Start of MODEL 13 1 1H HIS 1 1H HIS 1 -4.830 10.572 -3.105 2 2H HIS 1 2H HIS 1 -4.037 10.159 -1.716 3 3H HIS 1 3H HIS 1 -3.178 10.540 -3.075 4 HA HIS 1 HA HIS 1 -4.028 8.606 -4.250 5 1HB HIS 1 2HB HIS 1 -2.864 6.832 -3.119 6 2HB HIS 1 1HB HIS 1 -1.917 8.321 -3.296 7 HD1 HIS 1 HD1 HIS 1 -3.492 6.055 -0.539 8 HD2 HIS 1 HD2 HIS 1 -0.625 9.165 -1.209 9 HE1 HIS 1 HE1 HIS 1 -1.942 6.288 1.484 10 HE2 HIS 1 HE2 HIS 1 -0.180 8.145 1.196 11 HA HYP 2 HA HYP 2 -7.682 6.190 -3.147 12 1HB HYP 2 1HB HYP 2 -5.759 4.100 -4.100 13 2HB HYP 2 2HB HYP 2 -7.428 4.221 -4.703 14 1HD HYP 2 1HD HYP 2 -4.171 5.720 -4.371 15 2HD HYP 2 2HD HYP 2 -4.402 7.059 -5.392 16 HOD HYP 2 HOD HYP 2 -8.982 3.991 0.444 17 HG HYP 2 HG HYP 2 -5.369 5.030 -6.244 18 HA HYP 3 HA HYP 3 -6.568 3.735 0.660 19 1HB HYP 3 1HB HYP 3 -7.202 1.083 -0.683 20 2HB HYP 3 2HB HYP 3 -7.675 1.668 0.913 21 1HD HYP 3 1HD HYP 3 -8.109 2.908 -2.896 22 2HD HYP 3 2HD HYP 3 -9.017 4.263 -2.178 23 HOD HYP 3 HOD HYP 3 -7.523 5.813 -6.639 24 HG HYP 3 HG HYP 3 -9.442 1.721 -1.186 25 H CYS 4 H CYS 4 -4.480 3.113 1.385 26 HA CYS 4 HA CYS 4 -2.405 2.581 -0.715 27 1HB CYS 4 1HB CYS 4 -1.636 4.014 1.100 28 2HB CYS 4 2HB CYS 4 -2.227 2.981 2.330 29 H CYS 5 H CYS 5 -4.197 0.622 1.746 30 HA CYS 5 HA CYS 5 -2.735 -1.762 0.694 31 1HB CYS 5 1HB CYS 5 -4.296 -1.673 3.364 32 2HB CYS 5 2HB CYS 5 -3.144 -2.870 2.811 33 H LEU 6 H LEU 6 -4.048 -2.533 -0.776 34 HA LEU 6 HA LEU 6 -6.961 -2.083 -0.680 35 1HB LEU 6 1HB LEU 6 -5.765 -0.899 -2.635 36 2HB LEU 6 2HB LEU 6 -5.255 -2.439 -3.194 37 HG LEU 6 HG LEU 6 -7.485 -3.114 -3.398 38 1HD1 LEU 6 1HD2 LEU 6 -8.839 -1.805 -1.767 39 2HD1 LEU 6 2HD2 LEU 6 -8.465 -0.290 -2.633 40 3HD1 LEU 6 3HD2 LEU 6 -9.513 -1.532 -3.375 41 1HD2 LEU 6 1HD1 LEU 6 -6.888 -0.583 -4.936 42 2HD2 LEU 6 2HD1 LEU 6 -6.475 -2.284 -5.337 43 3HD2 LEU 6 3HD1 LEU 6 -8.169 -1.765 -5.398 44 H TYR 7 H TYR 7 -7.707 -3.918 -0.572 45 HA TYR 7 HA TYR 7 -8.213 -6.183 -0.433 46 1HB TYR 7 1HB TYR 7 -5.751 -6.809 -2.071 47 2HB TYR 7 2HB TYR 7 -7.231 -7.752 -1.809 48 HD1 TYR 7 HD1 TYR 7 -5.297 -6.192 -4.211 49 HD2 TYR 7 HD2 TYR 7 -9.400 -6.034 -2.909 50 HE1 TYR 7 HE1 TYR 7 -5.916 -5.145 -6.310 51 HE2 TYR 7 HE2 TYR 7 -10.007 -4.963 -5.042 52 HH TYR 7 HH TYR 7 -7.564 -4.291 -7.539 53 H GLY 8 H GLY 8 -6.201 -4.818 1.069 54 1HA GLY 8 1HA GLY 8 -5.145 -5.264 3.232 55 2HA GLY 8 2HA GLY 8 -4.767 -6.904 2.693 56 H LYS 9 H LYS 9 -3.869 -5.466 0.013 57 HA LYS 9 HA LYS 9 -1.068 -5.768 0.976 58 1HB LYS 9 1HB LYS 9 -2.590 -6.470 -1.687 59 2HB LYS 9 2HB LYS 9 -0.897 -6.836 -1.435 60 1HG LYS 9 1HG LYS 9 -1.356 -8.547 0.219 61 2HG LYS 9 2HG LYS 9 -2.971 -7.979 0.460 62 1HD LYS 9 1HD LYS 9 -3.114 -10.033 -0.783 63 2HD LYS 9 2HD LYS 9 -3.654 -8.756 -1.827 64 1HE LYS 9 1HE LYS 9 -1.283 -8.729 -2.996 65 2HE LYS 9 2HE LYS 9 -0.747 -9.998 -1.923 66 1HZ LYS 9 1HZ LYS 9 -3.029 -10.231 -3.830 67 2HZ LYS 9 2HZ LYS 9 -2.521 -11.434 -2.817 68 3HZ LYS 9 3HZ LYS 9 -1.524 -10.887 -4.015 69 H CYS 10 H CYS 10 0.334 -5.229 -0.123 70 HA CYS 10 HA CYS 10 0.524 -2.355 -0.104 71 1HB CYS 10 1HB CYS 10 1.837 -3.606 1.186 72 2HB CYS 10 2HB CYS 10 2.467 -4.576 -0.092 73 H ARG 11 H ARG 11 -0.191 -1.324 -1.926 74 HA ARG 11 HA ARG 11 1.057 -1.902 -4.561 75 1HB ARG 11 2HB ARG 11 -0.848 -0.461 -5.293 76 2HB ARG 11 1HB ARG 11 -1.037 -2.178 -4.980 77 1HG ARG 11 2HG ARG 11 -2.441 -1.613 -2.894 78 2HG ARG 11 1HG ARG 11 -1.968 0.084 -3.093 79 1HD ARG 11 1HD ARG 11 -4.117 -0.450 -3.856 80 2HD ARG 11 2HD ARG 11 -3.168 0.168 -5.210 81 HE ARG 11 HE ARG 11 -3.224 -2.799 -5.005 82 1HH1 ARG 11 2HH1 ARG 11 -4.502 -0.005 -6.775 83 2HH1 ARG 11 1HH1 ARG 11 -4.793 -1.055 -8.252 84 1HH2 ARG 11 1HH2 ARG 11 -3.706 -3.927 -6.703 85 2HH2 ARG 11 2HH2 ARG 11 -4.373 -3.123 -8.212 86 H ARG 12 H ARG 12 2.010 -0.365 -5.585 87 HA ARG 12 HA ARG 12 3.207 1.719 -4.256 88 1HB ARG 12 1HB ARG 12 4.698 1.641 -6.203 89 2HB ARG 12 2HB ARG 12 4.353 0.036 -5.675 90 1HG ARG 12 1HG ARG 12 3.045 1.372 -8.144 91 2HG ARG 12 2HG ARG 12 4.541 0.472 -8.181 92 1HD ARG 12 2HD ARG 12 3.273 -1.630 -7.292 93 2HD ARG 12 1HD ARG 12 1.775 -0.692 -7.418 94 HE ARG 12 HE ARG 12 3.085 -0.512 -9.987 95 1HH1 ARG 12 2HH2 ARG 12 1.452 -2.951 -7.980 96 2HH1 ARG 12 1HH2 ARG 12 0.945 -3.876 -9.481 97 1HH2 ARG 12 1HH1 ARG 12 2.462 -1.656 -11.634 98 2HH2 ARG 12 2HH1 ARG 12 1.481 -3.190 -11.410 99 H TYR 13 H TYR 13 1.052 2.853 -4.136 100 HA TYR 13 HA TYR 13 0.796 5.179 -6.037 101 1HB TYR 13 1HB TYR 13 -0.621 4.839 -3.311 102 2HB TYR 13 2HB TYR 13 -0.792 6.007 -4.478 103 HD1 TYR 13 HD1 TYR 13 -1.384 4.730 -7.000 104 HD2 TYR 13 HD2 TYR 13 -2.337 3.309 -3.053 105 HE1 TYR 13 HE1 TYR 13 -3.296 3.459 -7.912 106 HE2 TYR 13 HE2 TYR 13 -4.254 2.092 -3.966 107 HH TYR 13 HH TYR 13 -5.057 2.190 -7.432 108 HA HYP 14 HA HYP 14 3.856 7.474 -4.374 109 1HB HYP 14 1HB HYP 14 3.062 10.162 -4.155 110 2HB HYP 14 2HB HYP 14 3.456 9.358 -5.674 111 1HD HYP 14 1HD HYP 14 -0.112 7.775 -5.213 112 2HD HYP 14 2HD HYP 14 1.143 7.389 -6.325 113 HOD HYP 14 HOD HYP 14 1.476 10.879 -6.360 114 HG HYP 14 HG HYP 14 0.731 9.718 -4.523 115 H GLY 15 H GLY 15 4.346 6.766 -2.467 116 1HA GLY 15 1HA GLY 15 5.258 7.388 -0.191 117 2HA GLY 15 2HA GLY 15 3.878 8.456 0.078 118 H CYS 16 H CYS 16 3.271 5.231 -1.148 119 HA CYS 16 HA CYS 16 2.136 4.253 1.461 120 1HB CYS 16 1HB CYS 16 0.661 4.302 -0.401 121 2HB CYS 16 2HB CYS 16 1.782 3.536 -1.550 122 H SER 17 H SER 17 5.032 3.891 -0.290 123 HA SER 17 HA SER 17 5.908 1.261 0.765 124 1HB SER 17 2HB SER 17 7.218 2.607 -0.922 125 2HB SER 17 1HB SER 17 7.595 3.803 0.325 126 HG SER 17 HG SER 17 8.559 2.095 1.521 127 H SER 18 H SER 18 5.178 4.246 2.425 128 HA SER 18 HA SER 18 6.270 3.284 5.003 129 1HB SER 18 1HB SER 18 6.097 5.544 5.874 130 2HB SER 18 2HB SER 18 6.979 5.592 4.340 131 HG SER 18 HG SER 18 5.021 6.188 3.320 132 H ALA 19 H ALA 19 3.554 2.826 3.332 133 HA ALA 19 HA ALA 19 1.663 2.671 5.604 134 1HB ALA 19 1HB ALA 19 0.973 2.744 3.244 135 2HB ALA 19 2HB ALA 19 0.333 1.314 4.079 136 3HB ALA 19 3HB ALA 19 1.690 1.122 2.961 137 H SER 20 H SER 20 1.192 0.945 6.663 138 HA SER 20 HA SER 20 3.144 -0.731 7.546 139 1HB SER 20 1HB SER 20 1.506 -1.443 9.068 140 2HB SER 20 2HB SER 20 1.515 0.256 8.852 141 HG SER 20 HG SER 20 -0.356 -0.023 7.497 142 H CYS 21 H CYS 21 0.346 -1.748 5.627 143 HA CYS 21 HA CYS 21 0.971 -4.637 5.305 144 1HB CYS 21 2HB CYS 21 -0.215 -4.437 3.091 145 2HB CYS 21 1HB CYS 21 -1.122 -3.751 4.438 146 H CYS 22 H CYS 22 2.695 -1.995 4.227 147 HA CYS 22 HA CYS 22 4.349 -3.153 2.069 148 1HB CYS 22 1HB CYS 22 3.872 -0.362 3.245 149 2HB CYS 22 2HB CYS 22 5.334 -0.637 2.556 150 H GLN 23 H GLN 23 4.650 -2.422 5.435 151 HA GLN 23 HA GLN 23 7.423 -2.959 5.784 152 1HB GLN 23 1HB GLN 23 5.143 -3.047 7.761 153 2HB GLN 23 2HB GLN 23 6.733 -3.155 8.103 154 1HG GLN 23 2HG GLN 23 5.223 -0.762 7.058 155 2HG GLN 23 1HG GLN 23 6.143 -0.840 8.532 156 1HE2 GLN 23 1HE2 GLN 23 6.279 1.196 6.106 157 2HE2 GLN 23 2HE2 GLN 23 7.736 0.641 5.140 158 H ARG 24 H ARG 24 4.736 -5.257 5.948 159 HA ARG 24 HA ARG 24 4.669 -7.697 6.006 160 1HB ARG 24 1HB ARG 24 4.849 -6.793 3.662 161 2HB ARG 24 2HB ARG 24 6.569 -6.653 3.818 162 1HG ARG 24 1HG ARG 24 6.782 -9.145 3.635 163 2HG ARG 24 2HG ARG 24 5.058 -9.351 3.896 164 1HD ARG 24 1HD ARG 24 5.640 -9.707 1.537 165 2HD ARG 24 2HD ARG 24 4.521 -8.378 1.679 166 HE ARG 24 HE ARG 24 7.482 -8.211 0.929 167 1HH1 ARG 24 1HH1 ARG 24 4.434 -6.419 1.348 168 2HH1 ARG 24 2HH1 ARG 24 5.141 -4.988 0.444 169 1HH2 ARG 24 1HH2 ARG 24 8.174 -6.525 -0.080 170 2HH2 ARG 24 2HH2 ARG 24 7.112 -5.046 -0.307 171 1HN NH2 25 1HN NH2 25 6.199 -7.511 8.335 172 2HN NH2 25 2HN NH2 25 7.650 -8.625 8.108
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