NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type |
602672 | 2nav | 25948 | cing | 1-original | 4 | MR format | nomenclature mapping |
Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 H1 HIS 1 1HT HIS 1 10.560 -4.335 8.033 2 H2 HIS 1 2HT HIS 1 10.255 -3.117 6.934 3 H3 HIS 1 3HT HIS 1 11.582 -2.988 7.976 4 HA HIS 1 HA HIS 1 12.258 -3.605 5.749 5 HB2 HIS 1 2HB HIS 1 13.563 -4.510 7.666 6 HB3 HIS 1 1HB HIS 1 12.485 -5.895 7.750 7 HD1 HIS 1 1HD HIS 1 12.833 -7.777 5.932 8 HD2 HIS 1 2HD HIS 1 15.499 -4.595 5.642 9 HE1 HIS 1 1HE HIS 1 14.626 -8.538 4.369 10 H GLY 2 H GLY 2 12.099 -5.138 3.996 11 HA2 GLY 2 2HA GLY 2 10.662 -7.425 3.880 12 HA3 GLY 2 1HA GLY 2 9.470 -6.150 3.655 13 H GLU 3 H GLU 3 9.017 -5.939 1.603 14 HA GLU 3 HA GLU 3 11.008 -5.405 -0.373 15 HB2 GLU 3 2HB GLU 3 10.351 -7.317 -1.832 16 HB3 GLU 3 1HB GLU 3 11.122 -7.854 -0.344 17 HG2 GLU 3 2HG GLU 3 8.810 -8.140 0.595 18 HG3 GLU 3 1HG GLU 3 8.212 -7.911 -1.041 19 H GLY 4 H GLY 4 9.542 -5.451 -2.642 20 HA2 GLY 4 2HA GLY 4 7.422 -3.562 -1.983 21 HA3 GLY 4 1HA GLY 4 8.124 -3.839 -3.567 22 H THR 5 H THR 5 6.418 -5.874 -1.187 23 HA THR 5 HA THR 5 5.068 -7.296 -3.290 24 HB THR 5 HB THR 5 4.592 -7.409 -0.307 25 HG1 THR 5 1HG THR 5 6.287 -8.899 -2.021 26 HG21 THR 5 3HG2 THR 5 3.648 -9.639 -0.780 27 HG22 THR 5 1HG2 THR 5 3.901 -9.381 -2.507 28 HG23 THR 5 2HG2 THR 5 2.752 -8.378 -1.624 29 H PHE 6 H PHE 6 3.881 -5.356 -0.514 30 HA PHE 6 HA PHE 6 1.491 -4.867 -2.113 31 HB2 PHE 6 2HB PHE 6 1.303 -6.524 -0.158 32 HB3 PHE 6 1HB PHE 6 1.532 -5.126 0.882 33 HD1 PHE 6 1HD PHE 6 -0.680 -6.752 -1.530 34 HD2 PHE 6 2HD PHE 6 -0.248 -3.526 1.210 35 HE1 PHE 6 1HE PHE 6 -3.074 -6.344 -1.652 36 HE2 PHE 6 2HE PHE 6 -2.662 -3.106 1.090 37 HZ PHE 6 HZ PHE 6 -4.090 -4.517 -0.344 38 H THR 7 H THR 7 1.471 -2.839 -2.579 39 HA THR 7 HA THR 7 2.763 -0.924 -0.806 40 HB THR 7 HB THR 7 3.562 -0.981 -3.129 41 HG1 THR 7 1HG THR 7 2.910 1.294 -3.663 42 HG21 THR 7 3HG2 THR 7 0.742 -0.200 -3.887 43 HG22 THR 7 1HG2 THR 7 1.538 -1.728 -4.260 44 HG23 THR 7 2HG2 THR 7 2.119 -0.234 -4.991 45 H SER 8 H SER 8 -0.296 -2.027 -1.790 46 HA SER 8 HA SER 8 -1.767 0.392 -1.850 47 HB2 SER 8 2HB SER 8 -2.782 -2.409 -1.457 48 HB3 SER 8 1HB SER 8 -3.705 -1.018 -2.031 49 HG SER 8 HG SER 8 -2.167 -0.893 -3.764 50 H ASP 9 H ASP 9 -0.344 -0.598 0.814 51 HA ASP 9 HA ASP 9 -2.425 -0.637 2.756 52 HB2 ASP 9 2HB ASP 9 0.517 -0.082 2.941 53 HB3 ASP 9 1HB ASP 9 -0.523 0.077 4.353 54 H CYS 10 H CYS 10 -3.539 0.970 3.584 55 HA CYS 10 HA CYS 10 -3.578 3.474 2.341 56 HB2 CYS 10 2HB CYS 10 -5.526 2.404 3.438 57 HB3 CYS 10 1HB CYS 10 -4.777 2.701 5.001 58 H SER 11 H SER 11 -2.314 2.458 5.501 59 HA SER 11 HA SER 11 -1.552 4.978 6.407 60 HB2 SER 11 2HB SER 11 -0.073 3.595 7.927 61 HB3 SER 11 1HB SER 11 -1.781 3.148 7.939 62 HG SER 11 HG SER 11 0.240 1.582 7.472 63 H LYS 12 H LYS 12 -0.091 2.641 4.336 64 HA LYS 12 HA LYS 12 2.566 3.682 4.408 65 HB2 LYS 12 2HB LYS 12 1.880 1.279 3.982 66 HB3 LYS 12 1HB LYS 12 1.249 1.854 2.444 67 HG2 LYS 12 2HG LYS 12 4.099 2.358 2.997 68 HG3 LYS 12 1HG LYS 12 3.620 0.692 2.670 69 HD2 LYS 12 2HD LYS 12 2.563 1.464 0.596 70 HD3 LYS 12 1HD LYS 12 3.142 3.098 0.927 71 HE2 LYS 12 2HE LYS 12 5.437 2.303 0.909 72 HE3 LYS 12 1HE LYS 12 4.876 0.658 0.610 73 HZ1 LYS 12 3HZ LYS 12 3.984 1.396 -1.532 74 HZ2 LYS 12 1HZ LYS 12 5.618 1.755 -1.419 75 HZ3 LYS 12 2HZ LYS 12 4.467 2.967 -1.220 76 H GLN 13 H GLN 13 -0.270 3.960 2.248 77 HA GLN 13 HA GLN 13 1.071 5.441 0.320 78 HB2 GLN 13 2HB GLN 13 -1.876 5.250 0.951 79 HB3 GLN 13 1HB GLN 13 -1.234 6.066 -0.467 80 HG2 GLN 13 2HG GLN 13 -1.001 3.134 0.194 81 HG3 GLN 13 1HG GLN 13 -1.963 3.864 -1.092 82 HE21 GLN 13 1HE2 GLN 13 1.158 3.038 -0.032 83 HE22 GLN 13 2HE2 GLN 13 2.011 3.267 -1.508 84 H CYS 14 H CYS 14 -0.682 6.290 3.221 85 HA CYS 14 HA CYS 14 -0.548 9.078 2.801 86 HB2 CYS 14 2HB CYS 14 -0.921 7.491 5.337 87 HB3 CYS 14 1HB CYS 14 -1.093 9.241 5.217 88 H GLU 15 H GLU 15 1.632 6.754 4.379 89 HA GLU 15 HA GLU 15 3.345 8.790 5.323 90 HB2 GLU 15 2HB GLU 15 3.896 5.857 4.858 91 HB3 GLU 15 1HB GLU 15 5.052 6.970 5.577 92 HG2 GLU 15 2HG GLU 15 2.382 6.144 6.688 93 HG3 GLU 15 1HG GLU 15 3.980 5.784 7.341 94 H GLU 16 H GLU 16 3.102 7.151 2.259 95 HA GLU 16 HA GLU 16 5.500 8.287 1.220 96 HB2 GLU 16 2HB GLU 16 3.059 7.219 -0.194 97 HB3 GLU 16 1HB GLU 16 4.475 7.805 -1.047 98 HG2 GLU 16 2HG GLU 16 5.790 6.093 0.280 99 HG3 GLU 16 1HG GLU 16 4.231 5.420 0.750 100 H GLY 17 H GLY 17 2.304 9.421 1.696 101 HA2 GLY 17 2HA GLY 17 1.873 11.725 1.907 102 HA3 GLY 17 1HA GLY 17 3.210 12.048 0.815 103 H ILE 18 H ILE 18 0.811 9.621 0.038 104 HA ILE 18 HA ILE 18 -0.178 11.531 -1.877 105 HB ILE 18 HB ILE 18 -1.026 9.441 -3.118 106 HG12 ILE 18 2HG1 ILE 18 1.338 8.341 -1.591 107 HG13 ILE 18 1HG1 ILE 18 -0.310 7.728 -1.574 108 HG21 ILE 18 1HG2 ILE 18 0.441 11.104 -4.069 109 HG22 ILE 18 2HG2 ILE 18 1.025 9.497 -4.503 110 HG23 ILE 18 3HG2 ILE 18 1.825 10.407 -3.223 111 HD11 ILE 18 3HD1 ILE 18 1.102 6.312 -2.924 112 HD12 ILE 18 1HD1 ILE 18 1.587 7.717 -3.886 113 HD13 ILE 18 2HD1 ILE 18 -0.080 7.155 -3.945 114 H GLY 19 H GLY 19 -1.775 8.587 -0.765 115 HA2 GLY 19 2HA GLY 19 -3.929 8.417 0.139 116 HA3 GLY 19 1HA GLY 19 -3.796 10.119 0.549 117 H HIS 20 H HIS 20 -3.227 9.284 -2.669 118 HA HIS 20 HA HIS 20 -5.694 10.583 -3.585 119 HB2 HIS 20 2HB HIS 20 -3.541 11.664 -4.132 120 HB3 HIS 20 1HB HIS 20 -2.989 10.146 -4.826 121 HD1 HIS 20 1HD HIS 20 -2.955 10.358 -7.325 122 HD2 HIS 20 2HD HIS 20 -6.168 12.383 -5.640 123 HE1 HIS 20 1HE HIS 20 -4.205 11.362 -9.235 124 H LYS 21 H LYS 21 -7.040 9.359 -4.899 125 HA LYS 21 HA LYS 21 -7.932 7.554 -6.020 126 HB2 LYS 21 2HB LYS 21 -5.107 6.455 -6.120 127 HB3 LYS 21 1HB LYS 21 -6.483 5.798 -6.985 128 HG2 LYS 21 2HG LYS 21 -6.605 7.728 -8.384 129 HG3 LYS 21 1HG LYS 21 -5.390 8.567 -7.414 130 HD2 LYS 21 2HD LYS 21 -3.743 6.846 -8.034 131 HD3 LYS 21 1HD LYS 21 -4.964 6.060 -9.037 132 HE2 LYS 21 2HE LYS 21 -5.117 7.998 -10.444 133 HE3 LYS 21 1HE LYS 21 -4.028 8.897 -9.392 134 HZ1 LYS 21 3HZ LYS 21 -2.885 8.078 -11.331 135 HZ2 LYS 21 1HZ LYS 21 -3.297 6.483 -10.980 136 HZ3 LYS 21 2HZ LYS 21 -2.268 7.325 -9.955 137 H TYR 22 H TYR 22 -7.154 7.739 -3.110 138 HA TYR 22 HA TYR 22 -7.708 4.949 -2.452 139 HB2 TYR 22 2HB TYR 22 -5.916 6.772 -0.798 140 HB3 TYR 22 1HB TYR 22 -6.190 5.050 -0.545 141 HD1 TYR 22 1HD TYR 22 -5.855 3.939 -3.206 142 HD2 TYR 22 2HD TYR 22 -3.566 7.036 -1.323 143 HE1 TYR 22 1HE TYR 22 -3.987 3.462 -4.669 144 HE2 TYR 22 2HE TYR 22 -1.746 6.575 -2.805 145 HH TYR 22 HH TYR 22 -0.919 4.575 -4.050 146 HA PRO 23 HA PRO 23 -11.045 7.718 -1.095 147 HB2 PRO 23 2HB PRO 23 -12.971 5.794 -0.967 148 HB3 PRO 23 1HB PRO 23 -12.396 6.535 -2.474 149 HG2 PRO 23 2HG PRO 23 -11.569 3.931 -1.272 150 HG3 PRO 23 1HG PRO 23 -12.059 4.293 -2.940 151 HD2 PRO 23 2HD PRO 23 -9.504 4.094 -2.224 152 HD3 PRO 23 1HD PRO 23 -10.027 5.263 -3.453 153 H PHE 24 H PHE 24 -9.614 5.158 0.470 154 HA PHE 24 HA PHE 24 -11.073 5.595 2.951 155 HB2 PHE 24 2HB PHE 24 -9.664 3.473 3.604 156 HB3 PHE 24 1HB PHE 24 -11.099 3.305 2.599 157 HD1 PHE 24 2HD PHE 24 -7.420 3.256 2.614 158 HD2 PHE 24 1HD PHE 24 -10.947 2.693 0.319 159 HE1 PHE 24 2HE PHE 24 -6.089 2.220 0.825 160 HE2 PHE 24 1HE PHE 24 -9.657 1.687 -1.468 161 HZ PHE 24 HZ PHE 24 -7.193 1.429 -1.224 162 H CYS 25 H CYS 25 -8.603 7.051 1.545 163 HA CYS 25 HA CYS 25 -7.022 7.116 4.016 164 HB2 CYS 25 2HB CYS 25 -5.987 7.480 1.211 165 HB3 CYS 25 1HB CYS 25 -5.037 7.604 2.683 166 H HIS 26 H HIS 26 -8.047 8.885 4.888 167 HA HIS 26 HA HIS 26 -7.516 11.404 3.500 168 HB2 HIS 26 2HB HIS 26 -9.375 10.799 5.831 169 HB3 HIS 26 1HB HIS 26 -9.033 12.418 5.237 170 HD1 HIS 26 1HD HIS 26 -10.375 13.222 3.204 171 HD2 HIS 26 2HD HIS 26 -10.904 9.186 4.068 172 HE1 HIS 26 1HE HIS 26 -12.294 12.459 1.771 173 H CYS 27 H CYS 27 -5.539 12.016 4.011 174 HA CYS 27 HA CYS 27 -4.704 11.740 6.796 175 HB2 CYS 27 2HB CYS 27 -3.076 11.023 4.354 176 HB3 CYS 27 1HB CYS 27 -2.480 11.022 6.014 177 H ARG 28 H ARG 28 -2.201 12.876 6.652 178 HA ARG 28 HA ARG 28 -2.894 15.660 6.092 179 HB2 ARG 28 2HB ARG 28 -0.713 14.450 7.800 180 HB3 ARG 28 1HB ARG 28 -1.019 16.168 7.612 181 HG2 ARG 28 2HG ARG 28 -3.117 15.993 8.722 182 HG3 ARG 28 1HG ARG 28 -3.031 14.232 8.717 183 HD2 ARG 28 2HD ARG 28 -2.455 15.126 10.913 184 HD3 ARG 28 1HD ARG 28 -1.083 14.307 10.167 185 HE ARG 28 HE ARG 28 -1.162 17.140 9.749 186 HH11 ARG 28 1HH1 ARG 28 -0.031 14.545 11.891 187 HH12 ARG 28 2HH1 ARG 28 1.181 15.487 12.626 188 HH21 ARG 28 1HH2 ARG 28 0.510 18.422 10.770 189 HH22 ARG 28 2HH2 ARG 28 1.506 17.747 11.972 190 HN1 NH2 29 1H ARG 28 -2.454 15.437 3.845 191 HN2 NH2 29 2H ARG 28 -0.832 15.407 3.250 Start of MODEL 2 1 H1 HIS 1 1HT HIS 1 12.180 -6.764 5.727 2 H2 HIS 1 2HT HIS 1 12.539 -6.634 4.086 3 H3 HIS 1 3HT HIS 1 10.962 -6.428 4.600 4 HA HIS 1 HA HIS 1 11.499 -4.420 5.685 5 HB2 HIS 1 2HB HIS 1 14.296 -4.975 4.645 6 HB3 HIS 1 1HB HIS 1 13.768 -3.424 5.288 7 HD1 HIS 1 1HD HIS 1 15.092 -6.713 6.358 8 HD2 HIS 1 2HD HIS 1 13.093 -3.486 8.051 9 HE1 HIS 1 1HE HIS 1 15.327 -6.980 8.838 10 H GLY 2 H GLY 2 11.361 -2.469 4.495 11 HA2 GLY 2 2HA GLY 2 10.984 -1.225 2.599 12 HA3 GLY 2 1HA GLY 2 11.589 -2.569 1.626 13 H GLU 3 H GLU 3 9.856 -2.559 0.184 14 HA GLU 3 HA GLU 3 7.187 -2.873 1.193 15 HB2 GLU 3 2HB GLU 3 8.295 -3.053 -1.618 16 HB3 GLU 3 1HB GLU 3 6.587 -3.113 -1.206 17 HG2 GLU 3 2HG GLU 3 8.440 -0.796 -0.709 18 HG3 GLU 3 1HG GLU 3 7.231 -0.904 -1.990 19 H GLY 4 H GLY 4 6.919 -4.714 2.235 20 HA2 GLY 4 2HA GLY 4 8.259 -7.117 1.460 21 HA3 GLY 4 1HA GLY 4 7.082 -6.945 2.754 22 H THR 5 H THR 5 4.858 -6.861 2.151 23 HA THR 5 HA THR 5 4.323 -8.331 -0.333 24 HB THR 5 HB THR 5 2.841 -8.627 2.289 25 HG1 THR 5 1HG THR 5 5.193 -9.742 1.336 26 HG21 THR 5 3HG2 THR 5 1.975 -10.674 1.245 27 HG22 THR 5 1HG2 THR 5 2.904 -10.322 -0.217 28 HG23 THR 5 2HG2 THR 5 1.588 -9.252 0.271 29 H PHE 6 H PHE 6 3.199 -5.917 2.024 30 HA PHE 6 HA PHE 6 0.957 -5.338 0.260 31 HB2 PHE 6 2HB PHE 6 0.912 -5.821 2.913 32 HB3 PHE 6 1HB PHE 6 1.160 -4.077 2.926 33 HD1 PHE 6 1HD PHE 6 -0.494 -2.629 1.661 34 HD2 PHE 6 2HD PHE 6 -1.170 -6.731 2.505 35 HE1 PHE 6 1HE PHE 6 -2.897 -2.312 1.273 36 HE2 PHE 6 2HE PHE 6 -3.562 -6.427 2.125 37 HZ PHE 6 HZ PHE 6 -4.439 -4.213 1.508 38 H THR 7 H THR 7 1.488 -3.809 -1.123 39 HA THR 7 HA THR 7 3.364 -1.760 -0.250 40 HB THR 7 HB THR 7 4.038 -2.963 -2.279 41 HG1 THR 7 1HG THR 7 4.421 -0.689 -1.997 42 HG21 THR 7 3HG2 THR 7 2.780 -2.716 -4.398 43 HG22 THR 7 1HG2 THR 7 1.495 -1.895 -3.512 44 HG23 THR 7 2HG2 THR 7 1.855 -3.585 -3.171 45 H SER 8 H SER 8 0.097 -2.219 -1.350 46 HA SER 8 HA SER 8 -0.383 0.633 -1.610 47 HB2 SER 8 2HB SER 8 -1.236 -1.066 -3.274 48 HB3 SER 8 1HB SER 8 -2.276 -1.707 -2.008 49 HG SER 8 HG SER 8 -3.317 0.286 -1.909 50 H ASP 9 H ASP 9 0.303 -0.336 0.938 51 HA ASP 9 HA ASP 9 -1.924 -0.813 2.678 52 HB2 ASP 9 2HB ASP 9 0.461 -1.294 3.374 53 HB3 ASP 9 1HB ASP 9 0.708 0.461 3.332 54 H CYS 10 H CYS 10 -3.368 0.589 3.448 55 HA CYS 10 HA CYS 10 -3.690 3.114 2.363 56 HB2 CYS 10 2HB CYS 10 -5.519 1.793 3.363 57 HB3 CYS 10 1HB CYS 10 -4.844 2.077 4.963 58 H SER 11 H SER 11 -2.213 2.188 5.441 59 HA SER 11 HA SER 11 -1.894 4.846 6.308 60 HB2 SER 11 2HB SER 11 -0.402 2.383 7.193 61 HB3 SER 11 1HB SER 11 -0.503 3.904 8.078 62 HG SER 11 HG SER 11 -2.644 2.132 7.468 63 H LYS 12 H LYS 12 0.049 2.596 4.533 64 HA LYS 12 HA LYS 12 2.478 4.068 4.493 65 HB2 LYS 12 2HB LYS 12 2.213 1.694 3.950 66 HB3 LYS 12 1HB LYS 12 1.431 2.180 2.442 67 HG2 LYS 12 2HG LYS 12 3.435 3.303 1.727 68 HG3 LYS 12 1HG LYS 12 4.231 2.908 3.251 69 HD2 LYS 12 2HD LYS 12 3.155 0.954 1.279 70 HD3 LYS 12 1HD LYS 12 4.865 1.417 1.439 71 HE2 LYS 12 2HE LYS 12 4.809 0.568 3.779 72 HE3 LYS 12 1HE LYS 12 3.148 0.049 3.516 73 HZ1 LYS 12 3HZ LYS 12 5.437 -0.887 1.936 74 HZ2 LYS 12 1HZ LYS 12 3.878 -1.531 1.896 75 HZ3 LYS 12 2HZ LYS 12 4.833 -1.718 3.281 76 H GLN 13 H GLN 13 -0.434 4.100 2.462 77 HA GLN 13 HA GLN 13 0.655 5.701 0.446 78 HB2 GLN 13 2HB GLN 13 -2.236 5.558 1.339 79 HB3 GLN 13 1HB GLN 13 -1.659 6.120 -0.226 80 HG2 GLN 13 2HG GLN 13 -1.606 3.311 0.866 81 HG3 GLN 13 1HG GLN 13 -2.570 3.923 -0.473 82 HE21 GLN 13 1HE2 GLN 13 0.561 2.893 0.560 83 HE22 GLN 13 2HE2 GLN 13 1.268 2.766 -1.008 84 H CYS 14 H CYS 14 -0.852 6.361 3.525 85 HA CYS 14 HA CYS 14 -0.893 9.168 3.135 86 HB2 CYS 14 2HB CYS 14 -1.226 7.513 5.637 87 HB3 CYS 14 1HB CYS 14 -1.468 9.258 5.539 88 H GLU 15 H GLU 15 1.388 6.923 4.629 89 HA GLU 15 HA GLU 15 3.061 8.983 5.639 90 HB2 GLU 15 2HB GLU 15 3.669 6.083 5.074 91 HB3 GLU 15 1HB GLU 15 4.768 7.184 5.895 92 HG2 GLU 15 2HG GLU 15 3.056 7.538 7.633 93 HG3 GLU 15 1HG GLU 15 2.038 6.344 6.832 94 H GLU 16 H GLU 16 2.975 7.221 2.592 95 HA GLU 16 HA GLU 16 5.306 8.513 1.570 96 HB2 GLU 16 2HB GLU 16 3.036 7.121 0.122 97 HB3 GLU 16 1HB GLU 16 4.478 7.727 -0.677 98 HG2 GLU 16 2HG GLU 16 5.819 6.183 0.745 99 HG3 GLU 16 1HG GLU 16 4.306 5.520 1.362 100 H GLY 17 H GLY 17 2.066 9.408 2.023 101 HA2 GLY 17 2HA GLY 17 1.214 11.552 1.947 102 HA3 GLY 17 1HA GLY 17 2.680 12.081 1.133 103 H ILE 18 H ILE 18 0.669 9.429 0.146 104 HA ILE 18 HA ILE 18 0.381 10.664 -2.464 105 HB ILE 18 HB ILE 18 -0.685 7.945 -1.620 106 HG12 ILE 18 2HG1 ILE 18 2.000 8.563 -2.860 107 HG13 ILE 18 1HG1 ILE 18 1.759 8.175 -1.160 108 HG21 ILE 18 1HG2 ILE 18 -1.546 8.879 -3.734 109 HG22 ILE 18 2HG2 ILE 18 -0.522 7.474 -4.028 110 HG23 ILE 18 3HG2 ILE 18 0.108 9.096 -4.308 111 HD11 ILE 18 3HD1 ILE 18 2.553 6.252 -2.412 112 HD12 ILE 18 1HD1 ILE 18 1.166 6.378 -3.492 113 HD13 ILE 18 2HD1 ILE 18 0.924 5.970 -1.794 114 H GLY 19 H GLY 19 -2.057 8.689 -0.834 115 HA2 GLY 19 2HA GLY 19 -4.239 9.142 -0.268 116 HA3 GLY 19 1HA GLY 19 -3.803 10.845 -0.240 117 H HIS 20 H HIS 20 -3.189 9.078 -3.105 118 HA HIS 20 HA HIS 20 -5.268 10.625 -4.461 119 HB2 HIS 20 2HB HIS 20 -2.927 11.130 -5.102 120 HB3 HIS 20 1HB HIS 20 -2.678 9.440 -5.501 121 HD1 HIS 20 1HD HIS 20 -4.374 12.558 -6.784 122 HD2 HIS 20 2HD HIS 20 -3.556 8.665 -7.975 123 HE1 HIS 20 1HE HIS 20 -4.907 12.463 -9.234 124 H LYS 21 H LYS 21 -6.938 9.507 -5.147 125 HA LYS 21 HA LYS 21 -8.314 7.893 -5.882 126 HB2 LYS 21 2HB LYS 21 -5.788 6.331 -6.472 127 HB3 LYS 21 1HB LYS 21 -7.407 5.801 -6.908 128 HG2 LYS 21 2HG LYS 21 -7.676 7.700 -8.374 129 HG3 LYS 21 1HG LYS 21 -6.119 8.349 -7.865 130 HD2 LYS 21 2HD LYS 21 -5.939 7.263 -10.039 131 HD3 LYS 21 1HD LYS 21 -4.991 6.397 -8.834 132 HE2 LYS 21 2HE LYS 21 -6.197 4.846 -10.283 133 HE3 LYS 21 1HE LYS 21 -6.788 4.732 -8.630 134 HZ1 LYS 21 3HZ LYS 21 -8.589 4.738 -10.227 135 HZ2 LYS 21 1HZ LYS 21 -8.110 6.237 -10.828 136 HZ3 LYS 21 2HZ LYS 21 -8.685 6.073 -9.241 137 H TYR 22 H TYR 22 -7.184 8.081 -3.139 138 HA TYR 22 HA TYR 22 -8.053 5.420 -2.246 139 HB2 TYR 22 2HB TYR 22 -5.986 7.089 -0.757 140 HB3 TYR 22 1HB TYR 22 -6.442 5.422 -0.425 141 HD1 TYR 22 2HD TYR 22 -6.363 4.275 -3.161 142 HD2 TYR 22 1HD TYR 22 -3.642 6.968 -1.259 143 HE1 TYR 22 2HE TYR 22 -4.633 3.585 -4.683 144 HE2 TYR 22 1HE TYR 22 -1.899 6.276 -2.812 145 HH TYR 22 HH TYR 22 -2.524 4.581 -5.617 146 HA PRO 23 HA PRO 23 -10.922 8.608 -0.591 147 HB2 PRO 23 2HB PRO 23 -13.137 7.041 -0.647 148 HB3 PRO 23 1HB PRO 23 -12.471 7.803 -2.099 149 HG2 PRO 23 2HG PRO 23 -12.112 5.010 -1.151 150 HG3 PRO 23 1HG PRO 23 -12.534 5.602 -2.767 151 HD2 PRO 23 2HD PRO 23 -10.031 4.895 -2.108 152 HD3 PRO 23 1HD PRO 23 -10.362 6.209 -3.255 153 H PHE 24 H PHE 24 -10.033 5.529 0.509 154 HA PHE 24 HA PHE 24 -11.340 5.831 3.080 155 HB2 PHE 24 2HB PHE 24 -10.325 3.451 3.395 156 HB3 PHE 24 1HB PHE 24 -11.698 3.655 2.313 157 HD1 PHE 24 1HD PHE 24 -11.439 3.493 -0.043 158 HD2 PHE 24 2HD PHE 24 -8.110 2.910 2.518 159 HE1 PHE 24 1HE PHE 24 -10.222 2.595 -1.905 160 HE2 PHE 24 2HE PHE 24 -6.838 1.955 0.643 161 HZ PHE 24 HZ PHE 24 -7.877 1.784 -1.592 162 H CYS 25 H CYS 25 -8.626 6.979 1.801 163 HA CYS 25 HA CYS 25 -7.126 6.580 4.277 164 HB2 CYS 25 2HB CYS 25 -6.011 7.051 1.513 165 HB3 CYS 25 1HB CYS 25 -5.066 6.910 2.989 166 H HIS 26 H HIS 26 -7.744 8.350 5.357 167 HA HIS 26 HA HIS 26 -7.575 10.937 4.103 168 HB2 HIS 26 2HB HIS 26 -9.301 10.460 5.870 169 HB3 HIS 26 1HB HIS 26 -8.003 10.223 7.032 170 HD1 HIS 26 1HD HIS 26 -7.641 12.274 8.467 171 HD2 HIS 26 2HD HIS 26 -9.045 13.198 4.661 172 HE1 HIS 26 1HE HIS 26 -7.921 14.768 8.424 173 H CYS 27 H CYS 27 -5.584 11.454 3.636 174 HA CYS 27 HA CYS 27 -3.414 10.636 5.402 175 HB2 CYS 27 2HB CYS 27 -3.344 11.585 2.538 176 HB3 CYS 27 1HB CYS 27 -1.975 10.986 3.475 177 H ARG 28 H ARG 28 -1.616 12.120 5.694 178 HA ARG 28 HA ARG 28 -2.435 14.591 6.673 179 HB2 ARG 28 2HB ARG 28 0.004 14.976 7.058 180 HB3 ARG 28 1HB ARG 28 -0.608 13.463 7.700 181 HG2 ARG 28 2HG ARG 28 0.333 12.303 5.699 182 HG3 ARG 28 1HG ARG 28 1.045 13.836 5.207 183 HD2 ARG 28 2HD ARG 28 2.262 13.928 7.349 184 HD3 ARG 28 1HD ARG 28 1.562 12.365 7.769 185 HE ARG 28 HE ARG 28 2.924 12.303 5.281 186 HH11 ARG 28 1HH1 ARG 28 3.377 12.019 8.769 187 HH12 ARG 28 2HH1 ARG 28 4.928 11.322 8.659 188 HH21 ARG 28 1HH2 ARG 28 4.975 11.302 5.113 189 HH22 ARG 28 2HH2 ARG 28 5.844 10.831 6.504 190 HN1 NH2 29 1H ARG 28 -3.319 15.914 5.211 191 HN2 NH2 29 2H ARG 28 -2.482 16.628 3.878 Start of MODEL 3 1 H1 HIS 1 1HT HIS 1 8.245 -10.651 4.204 2 H2 HIS 1 2HT HIS 1 8.134 -8.981 4.354 3 H3 HIS 1 3HT HIS 1 8.236 -9.935 5.721 4 HA HIS 1 HA HIS 1 10.418 -10.663 5.197 5 HB2 HIS 1 2HB HIS 1 10.165 -8.789 2.820 6 HB3 HIS 1 1HB HIS 1 11.668 -9.543 3.337 7 HD1 HIS 1 1HD HIS 1 9.391 -9.992 0.728 8 HD2 HIS 1 2HD HIS 1 10.973 -12.589 3.565 9 HE1 HIS 1 1HE HIS 1 9.134 -12.299 -0.223 10 H GLY 2 H GLY 2 9.225 -7.345 4.699 11 HA2 GLY 2 2HA GLY 2 10.933 -6.568 6.944 12 HA3 GLY 2 1HA GLY 2 10.643 -5.526 5.553 13 H GLU 3 H GLU 3 9.510 -3.910 6.351 14 HA GLU 3 HA GLU 3 7.055 -4.511 7.847 15 HB2 GLU 3 2HB GLU 3 8.825 -2.068 7.916 16 HB3 GLU 3 1HB GLU 3 7.328 -2.265 8.817 17 HG2 GLU 3 2HG GLU 3 8.277 -3.998 10.148 18 HG3 GLU 3 1HG GLU 3 9.717 -4.055 9.132 19 H GLY 4 H GLY 4 5.173 -3.638 7.007 20 HA2 GLY 4 2HA GLY 4 3.856 -2.433 5.540 21 HA3 GLY 4 1HA GLY 4 5.321 -1.648 4.942 22 H THR 5 H THR 5 3.934 -4.883 5.072 23 HA THR 5 HA THR 5 5.464 -5.972 3.047 24 HB THR 5 HB THR 5 2.713 -6.841 3.922 25 HG1 THR 5 1HG THR 5 5.126 -7.817 5.005 26 HG21 THR 5 3HG2 THR 5 3.588 -9.091 3.367 27 HG22 THR 5 1HG2 THR 5 5.083 -8.353 2.790 28 HG23 THR 5 2HG2 THR 5 3.556 -8.031 1.961 29 H PHE 6 H PHE 6 2.216 -4.476 2.829 30 HA PHE 6 HA PHE 6 2.408 -4.995 -0.031 31 HB2 PHE 6 2HB PHE 6 0.363 -5.662 1.399 32 HB3 PHE 6 1HB PHE 6 -0.076 -3.958 1.265 33 HD1 PHE 6 2HD PHE 6 0.655 -7.013 -0.597 34 HD2 PHE 6 1HD PHE 6 -0.970 -3.092 -0.781 35 HE1 PHE 6 2HE PHE 6 -0.235 -7.517 -2.790 36 HE2 PHE 6 1HE PHE 6 -1.893 -3.588 -3.009 37 HZ PHE 6 HZ PHE 6 -1.528 -5.801 -4.026 38 H THR 7 H THR 7 2.684 -3.465 -1.421 39 HA THR 7 HA THR 7 3.601 -0.969 -0.811 40 HB THR 7 HB THR 7 2.334 -2.000 -3.333 41 HG1 THR 7 1HG THR 7 5.019 -1.919 -2.417 42 HG21 THR 7 3HG2 THR 7 4.201 0.348 -2.914 43 HG22 THR 7 1HG2 THR 7 2.492 0.412 -3.353 44 HG23 THR 7 2HG2 THR 7 3.664 -0.278 -4.484 45 H SER 8 H SER 8 0.306 -1.891 -1.750 46 HA SER 8 HA SER 8 -0.529 0.873 -1.755 47 HB2 SER 8 2HB SER 8 -2.120 -1.621 -2.306 48 HB3 SER 8 1HB SER 8 -2.545 0.037 -2.737 49 HG SER 8 HG SER 8 -0.674 0.095 -4.035 50 H ASP 9 H ASP 9 0.140 -0.606 0.871 51 HA ASP 9 HA ASP 9 -2.359 -0.905 2.257 52 HB2 ASP 9 2HB ASP 9 -0.195 -1.896 3.114 53 HB3 ASP 9 1HB ASP 9 0.333 -0.255 3.487 54 H CYS 10 H CYS 10 -3.466 0.535 3.476 55 HA CYS 10 HA CYS 10 -3.651 3.165 2.732 56 HB2 CYS 10 2HB CYS 10 -5.388 1.849 3.918 57 HB3 CYS 10 1HB CYS 10 -4.451 1.997 5.400 58 H SER 11 H SER 11 -1.834 1.797 5.473 59 HA SER 11 HA SER 11 -1.213 4.311 6.619 60 HB2 SER 11 2HB SER 11 0.434 3.041 7.985 61 HB3 SER 11 1HB SER 11 -1.154 2.279 7.979 62 HG SER 11 HG SER 11 -0.375 0.787 6.430 63 H LYS 12 H LYS 12 0.208 2.315 4.217 64 HA LYS 12 HA LYS 12 2.663 3.702 4.195 65 HB2 LYS 12 2HB LYS 12 1.537 1.699 2.293 66 HB3 LYS 12 1HB LYS 12 3.155 2.399 2.170 67 HG2 LYS 12 2HG LYS 12 3.670 1.590 4.410 68 HG3 LYS 12 1HG LYS 12 2.073 0.851 4.505 69 HD2 LYS 12 2HD LYS 12 3.649 -0.813 3.933 70 HD3 LYS 12 1HD LYS 12 2.634 -0.465 2.526 71 HE2 LYS 12 2HE LYS 12 4.959 -0.704 1.842 72 HE3 LYS 12 1HE LYS 12 4.383 0.945 1.609 73 HZ1 LYS 12 3HZ LYS 12 5.672 1.702 3.477 74 HZ2 LYS 12 1HZ LYS 12 6.664 0.675 2.604 75 HZ3 LYS 12 2HZ LYS 12 5.959 0.142 4.013 76 H GLN 13 H GLN 13 -0.403 4.037 2.556 77 HA GLN 13 HA GLN 13 0.571 5.620 0.466 78 HB2 GLN 13 2HB GLN 13 -2.190 5.604 1.694 79 HB3 GLN 13 1HB GLN 13 -1.765 6.272 0.120 80 HG2 GLN 13 2HG GLN 13 -2.007 3.415 0.986 81 HG3 GLN 13 1HG GLN 13 -2.747 4.229 -0.389 82 HE21 GLN 13 1HE2 GLN 13 -0.039 2.585 0.810 83 HE22 GLN 13 2HE2 GLN 13 0.858 2.406 -0.649 84 H CYS 14 H CYS 14 -0.503 6.268 3.739 85 HA CYS 14 HA CYS 14 -0.011 9.087 3.363 86 HB2 CYS 14 2HB CYS 14 -0.823 7.536 5.826 87 HB3 CYS 14 1HB CYS 14 -0.656 9.292 5.770 88 H GLU 15 H GLU 15 1.847 6.430 4.028 89 HA GLU 15 HA GLU 15 3.922 7.631 5.617 90 HB2 GLU 15 2HB GLU 15 3.495 5.214 5.535 91 HB3 GLU 15 1HB GLU 15 3.811 5.236 3.811 92 HG2 GLU 15 2HG GLU 15 6.145 5.806 4.265 93 HG3 GLU 15 1HG GLU 15 5.799 5.713 5.997 94 H GLU 16 H GLU 16 3.216 7.045 2.243 95 HA GLU 16 HA GLU 16 5.658 8.293 1.320 96 HB2 GLU 16 2HB GLU 16 3.288 7.209 -0.215 97 HB3 GLU 16 1HB GLU 16 4.823 7.710 -0.917 98 HG2 GLU 16 2HG GLU 16 5.954 5.961 0.367 99 HG3 GLU 16 1HG GLU 16 4.405 5.454 1.019 100 H GLY 17 H GLY 17 2.400 9.055 1.935 101 HA2 GLY 17 2HA GLY 17 1.440 11.168 2.094 102 HA3 GLY 17 1HA GLY 17 2.888 11.840 1.351 103 H ILE 18 H ILE 18 0.511 9.433 0.354 104 HA ILE 18 HA ILE 18 0.342 10.820 -2.216 105 HB ILE 18 HB ILE 18 -0.837 8.105 -1.531 106 HG12 ILE 18 2HG1 ILE 18 1.813 8.725 -2.872 107 HG13 ILE 18 1HG1 ILE 18 1.625 8.110 -1.237 108 HG21 ILE 18 1HG2 ILE 18 -0.862 7.826 -3.992 109 HG22 ILE 18 2HG2 ILE 18 -0.202 9.450 -4.176 110 HG23 ILE 18 3HG2 ILE 18 -1.812 9.227 -3.493 111 HD11 ILE 18 3HD1 ILE 18 2.258 6.348 -2.787 112 HD12 ILE 18 1HD1 ILE 18 0.827 6.680 -3.764 113 HD13 ILE 18 2HD1 ILE 18 0.649 6.054 -2.125 114 H GLY 19 H GLY 19 -2.158 8.942 -0.530 115 HA2 GLY 19 2HA GLY 19 -4.299 9.529 0.103 116 HA3 GLY 19 1HA GLY 19 -3.746 11.201 0.101 117 H HIS 20 H HIS 20 -3.522 9.150 -2.689 118 HA HIS 20 HA HIS 20 -5.594 10.758 -3.997 119 HB2 HIS 20 2HB HIS 20 -3.153 11.311 -4.562 120 HB3 HIS 20 1HB HIS 20 -3.078 9.707 -5.272 121 HD1 HIS 20 1HD HIS 20 -4.406 13.148 -5.889 122 HD2 HIS 20 2HD HIS 20 -4.444 9.420 -7.717 123 HE1 HIS 20 1HE HIS 20 -5.289 13.531 -8.210 124 H LYS 21 H LYS 21 -7.144 9.487 -4.860 125 HA LYS 21 HA LYS 21 -8.303 7.696 -5.637 126 HB2 LYS 21 2HB LYS 21 -5.578 6.441 -5.983 127 HB3 LYS 21 1HB LYS 21 -7.081 5.653 -6.436 128 HG2 LYS 21 2HG LYS 21 -7.516 7.256 -8.114 129 HG3 LYS 21 1HG LYS 21 -6.219 8.306 -7.541 130 HD2 LYS 21 2HD LYS 21 -5.577 7.065 -9.570 131 HD3 LYS 21 1HD LYS 21 -4.563 6.664 -8.188 132 HE2 LYS 21 2HE LYS 21 -5.877 4.608 -7.837 133 HE3 LYS 21 1HE LYS 21 -6.871 5.019 -9.235 134 HZ1 LYS 21 3HZ LYS 21 -4.948 4.830 -10.640 135 HZ2 LYS 21 1HZ LYS 21 -5.110 3.415 -9.733 136 HZ3 LYS 21 2HZ LYS 21 -3.949 4.553 -9.308 137 H TYR 22 H TYR 22 -7.225 8.062 -2.832 138 HA TYR 22 HA TYR 22 -8.067 5.410 -1.896 139 HB2 TYR 22 2HB TYR 22 -6.067 7.135 -0.387 140 HB3 TYR 22 1HB TYR 22 -6.476 5.448 -0.087 141 HD1 TYR 22 2HD TYR 22 -6.257 4.232 -2.710 142 HD2 TYR 22 1HD TYR 22 -3.749 7.207 -0.945 143 HE1 TYR 22 2HE TYR 22 -4.464 3.589 -4.187 144 HE2 TYR 22 1HE TYR 22 -1.973 6.592 -2.462 145 HH TYR 22 HH TYR 22 -1.320 4.462 -3.663 146 HA PRO 23 HA PRO 23 -10.877 8.778 -0.480 147 HB2 PRO 23 2HB PRO 23 -13.134 7.208 -0.406 148 HB3 PRO 23 1HB PRO 23 -12.543 8.023 -1.862 149 HG2 PRO 23 2HG PRO 23 -12.196 5.186 -1.042 150 HG3 PRO 23 1HG PRO 23 -12.587 5.862 -2.631 151 HD2 PRO 23 2HD PRO 23 -10.097 5.045 -1.968 152 HD3 PRO 23 1HD PRO 23 -10.371 6.393 -3.079 153 H PHE 24 H PHE 24 -10.429 5.583 0.630 154 HA PHE 24 HA PHE 24 -11.530 6.021 3.240 155 HB2 PHE 24 2HB PHE 24 -10.506 3.617 3.527 156 HB3 PHE 24 1HB PHE 24 -11.952 3.854 2.547 157 HD1 PHE 24 2HD PHE 24 -8.331 3.170 2.452 158 HD2 PHE 24 1HD PHE 24 -11.908 3.560 0.203 159 HE1 PHE 24 2HE PHE 24 -7.208 2.206 0.502 160 HE2 PHE 24 1HE PHE 24 -10.820 2.633 -1.744 161 HZ PHE 24 HZ PHE 24 -8.438 1.927 -1.619 162 H CYS 25 H CYS 25 -8.726 7.035 1.892 163 HA CYS 25 HA CYS 25 -7.352 6.977 4.476 164 HB2 CYS 25 2HB CYS 25 -5.979 6.489 1.835 165 HB3 CYS 25 1HB CYS 25 -5.228 6.537 3.422 166 H HIS 26 H HIS 26 -7.872 9.148 4.835 167 HA HIS 26 HA HIS 26 -6.781 10.934 2.824 168 HB2 HIS 26 2HB HIS 26 -7.743 12.813 4.008 169 HB3 HIS 26 1HB HIS 26 -8.983 11.596 3.843 170 HD1 HIS 26 1HD HIS 26 -10.154 10.907 5.994 171 HD2 HIS 26 2HD HIS 26 -6.667 13.048 6.542 172 HE1 HIS 26 1HE HIS 26 -10.096 11.477 8.444 173 H CYS 27 H CYS 27 -4.912 11.561 2.786 174 HA CYS 27 HA CYS 27 -3.223 11.154 5.122 175 HB2 CYS 27 2HB CYS 27 -2.518 11.825 2.262 176 HB3 CYS 27 1HB CYS 27 -1.360 11.490 3.545 177 H ARG 28 H ARG 28 -5.180 13.316 4.383 178 HA ARG 28 HA ARG 28 -3.767 15.811 4.413 179 HB2 ARG 28 2HB ARG 28 -6.641 15.203 5.138 180 HB3 ARG 28 1HB ARG 28 -5.973 16.789 4.784 181 HG2 ARG 28 2HG ARG 28 -5.594 16.180 2.494 182 HG3 ARG 28 1HG ARG 28 -6.057 14.512 2.845 183 HD2 ARG 28 2HD ARG 28 -7.864 15.671 1.746 184 HD3 ARG 28 1HD ARG 28 -8.305 15.248 3.391 185 HE ARG 28 HE ARG 28 -7.525 17.697 3.804 186 HH11 ARG 28 1HH1 ARG 28 -9.278 16.552 0.960 187 HH12 ARG 28 2HH1 ARG 28 -10.239 17.946 0.812 188 HH21 ARG 28 1HH2 ARG 28 -8.799 19.599 3.607 189 HH22 ARG 28 2HH2 ARG 28 -9.963 19.726 2.357 190 HN1 NH2 29 1H ARG 28 -2.462 15.953 6.146 191 HN2 NH2 29 2H ARG 28 -2.956 15.793 7.793 Start of MODEL 4 1 H1 HIS 1 1HT HIS 1 9.780 -0.828 -10.206 2 H2 HIS 1 2HT HIS 1 10.049 -2.486 -10.459 3 H3 HIS 1 3HT HIS 1 10.988 -1.657 -9.368 4 HA HIS 1 HA HIS 1 9.202 -1.343 -7.878 5 HB2 HIS 1 2HB HIS 1 7.570 -2.897 -9.916 6 HB3 HIS 1 1HB HIS 1 7.025 -2.459 -8.308 7 HD1 HIS 1 1HD HIS 1 6.659 -1.417 -11.697 8 HD2 HIS 1 2HD HIS 1 7.075 0.565 -8.060 9 HE1 HIS 1 1HE HIS 1 5.765 0.885 -12.066 10 H GLY 2 H GLY 2 9.100 -2.833 -6.234 11 HA2 GLY 2 2HA GLY 2 9.656 -5.623 -6.839 12 HA3 GLY 2 1HA GLY 2 10.726 -4.751 -5.734 13 H GLU 3 H GLU 3 7.315 -5.255 -6.330 14 HA GLU 3 HA GLU 3 6.774 -4.663 -3.533 15 HB2 GLU 3 2HB GLU 3 4.815 -5.038 -5.787 16 HB3 GLU 3 1HB GLU 3 4.514 -4.305 -4.218 17 HG2 GLU 3 2HG GLU 3 6.284 -3.192 -6.388 18 HG3 GLU 3 1HG GLU 3 4.675 -2.617 -5.963 19 H GLY 4 H GLY 4 5.246 -6.017 -2.401 20 HA2 GLY 4 2HA GLY 4 5.677 -8.806 -3.130 21 HA3 GLY 4 1HA GLY 4 5.390 -8.221 -1.493 22 H THR 5 H THR 5 3.480 -8.713 -0.763 23 HA THR 5 HA THR 5 1.435 -9.681 -2.491 24 HB THR 5 HB THR 5 1.526 -9.199 0.473 25 HG1 THR 5 1HG THR 5 2.845 -10.852 -0.413 26 HG21 THR 5 3HG2 THR 5 -0.638 -10.561 -1.164 27 HG22 THR 5 1HG2 THR 5 -0.806 -9.072 -0.243 28 HG23 THR 5 2HG2 THR 5 -0.536 -10.598 0.598 29 H PHE 6 H PHE 6 1.594 -6.921 -0.220 30 HA PHE 6 HA PHE 6 -0.360 -5.647 -1.923 31 HB2 PHE 6 2HB PHE 6 -1.390 -6.929 0.075 32 HB3 PHE 6 1HB PHE 6 -0.692 -5.646 1.055 33 HD1 PHE 6 1HD PHE 6 -2.980 -6.334 -1.724 34 HD2 PHE 6 2HD PHE 6 -1.779 -3.585 1.258 35 HE1 PHE 6 1HE PHE 6 -4.982 -4.988 -2.185 36 HE2 PHE 6 2HE PHE 6 -3.784 -2.218 0.809 37 HZ PHE 6 HZ PHE 6 -5.386 -2.924 -0.916 38 H THR 7 H THR 7 0.353 -3.741 -2.328 39 HA THR 7 HA THR 7 2.143 -2.441 -0.407 40 HB THR 7 HB THR 7 3.258 -3.221 -2.462 41 HG1 THR 7 1HG THR 7 4.229 -1.269 -2.981 42 HG21 THR 7 3HG2 THR 7 1.415 -3.090 -4.027 43 HG22 THR 7 1HG2 THR 7 2.761 -2.121 -4.628 44 HG23 THR 7 2HG2 THR 7 1.365 -1.338 -3.875 45 H SER 8 H SER 8 -0.830 -2.432 -1.711 46 HA SER 8 HA SER 8 -1.177 0.396 -2.165 47 HB2 SER 8 2HB SER 8 -3.228 -1.822 -2.129 48 HB3 SER 8 1HB SER 8 -3.380 -0.235 -2.889 49 HG SER 8 HG SER 8 -2.152 -0.842 -4.494 50 H ASP 9 H ASP 9 -0.599 -0.953 0.524 51 HA ASP 9 HA ASP 9 -2.789 -0.832 2.276 52 HB2 ASP 9 2HB ASP 9 0.104 -0.474 2.677 53 HB3 ASP 9 1HB ASP 9 -1.017 -0.537 4.039 54 H CYS 10 H CYS 10 -3.688 0.717 3.386 55 HA CYS 10 HA CYS 10 -3.595 3.345 2.499 56 HB2 CYS 10 2HB CYS 10 -5.484 2.113 3.657 57 HB3 CYS 10 1HB CYS 10 -4.648 2.454 5.172 58 H SER 11 H SER 11 -2.051 1.778 5.227 59 HA SER 11 HA SER 11 -1.128 4.062 6.562 60 HB2 SER 11 2HB SER 11 0.114 1.304 6.486 61 HB3 SER 11 1HB SER 11 0.353 2.529 7.736 62 HG SER 11 HG SER 11 -1.903 2.449 8.091 63 H LYS 12 H LYS 12 0.144 2.285 3.833 64 HA LYS 12 HA LYS 12 2.733 3.556 3.835 65 HB2 LYS 12 2HB LYS 12 1.285 2.037 1.663 66 HB3 LYS 12 1HB LYS 12 3.000 2.441 1.682 67 HG2 LYS 12 2HG LYS 12 3.345 1.055 3.615 68 HG3 LYS 12 1HG LYS 12 1.621 0.727 3.716 69 HD2 LYS 12 2HD LYS 12 1.746 -0.352 1.490 70 HD3 LYS 12 1HD LYS 12 3.489 -0.065 1.514 71 HE2 LYS 12 2HE LYS 12 3.750 -1.375 3.499 72 HE3 LYS 12 1HE LYS 12 1.993 -1.509 3.625 73 HZ1 LYS 12 3HZ LYS 12 3.181 -3.524 2.748 74 HZ2 LYS 12 1HZ LYS 12 3.518 -2.675 1.343 75 HZ3 LYS 12 2HZ LYS 12 1.902 -3.003 1.822 76 H GLN 13 H GLN 13 -0.314 3.866 2.191 77 HA GLN 13 HA GLN 13 0.339 5.833 0.322 78 HB2 GLN 13 2HB GLN 13 -2.327 5.782 1.722 79 HB3 GLN 13 1HB GLN 13 -1.974 6.279 0.074 80 HG2 GLN 13 2HG GLN 13 -1.881 3.477 1.167 81 HG3 GLN 13 1HG GLN 13 -3.115 4.151 0.116 82 HE21 GLN 13 1HE2 GLN 13 -2.732 2.463 -1.290 83 HE22 GLN 13 2HE2 GLN 13 -1.328 2.412 -2.302 84 H CYS 14 H CYS 14 -0.820 6.241 3.653 85 HA CYS 14 HA CYS 14 -0.538 9.068 3.435 86 HB2 CYS 14 2HB CYS 14 -1.175 7.321 5.800 87 HB3 CYS 14 1HB CYS 14 -1.009 9.072 5.926 88 H GLU 15 H GLU 15 1.533 6.509 4.531 89 HA GLU 15 HA GLU 15 3.416 8.130 5.869 90 HB2 GLU 15 2HB GLU 15 3.344 5.744 6.209 91 HB3 GLU 15 1HB GLU 15 3.645 5.453 4.506 92 HG2 GLU 15 2HG GLU 15 5.841 6.305 4.690 93 HG3 GLU 15 1HG GLU 15 5.592 6.753 6.389 94 H GLU 16 H GLU 16 3.033 7.136 2.526 95 HA GLU 16 HA GLU 16 5.417 8.466 1.647 96 HB2 GLU 16 2HB GLU 16 3.057 7.335 0.148 97 HB3 GLU 16 1HB GLU 16 4.492 7.991 -0.625 98 HG2 GLU 16 2HG GLU 16 4.470 5.652 1.274 99 HG3 GLU 16 1HG GLU 16 4.485 5.524 -0.483 100 H GLY 17 H GLY 17 2.183 9.279 2.239 101 HA2 GLY 17 2HA GLY 17 1.299 11.408 2.453 102 HA3 GLY 17 1HA GLY 17 2.745 12.062 1.688 103 H ILE 18 H ILE 18 0.471 9.610 0.597 104 HA ILE 18 HA ILE 18 0.123 11.215 -1.819 105 HB ILE 18 HB ILE 18 -0.647 8.296 -1.517 106 HG12 ILE 18 2HG1 ILE 18 1.915 9.406 -2.674 107 HG13 ILE 18 1HG1 ILE 18 1.790 8.654 -1.087 108 HG21 ILE 18 1HG2 ILE 18 -0.484 8.348 -3.990 109 HG22 ILE 18 2HG2 ILE 18 -0.123 10.072 -3.915 110 HG23 ILE 18 3HG2 ILE 18 -1.694 9.474 -3.382 111 HD11 ILE 18 3HD1 ILE 18 2.654 7.109 -2.739 112 HD12 ILE 18 1HD1 ILE 18 1.201 7.340 -3.718 113 HD13 ILE 18 2HD1 ILE 18 1.079 6.578 -2.132 114 H GLY 19 H GLY 19 -2.040 8.704 -0.538 115 HA2 GLY 19 2HA GLY 19 -4.237 8.807 0.209 116 HA3 GLY 19 1HA GLY 19 -4.071 10.550 0.332 117 H HIS 20 H HIS 20 -3.102 10.088 -2.601 118 HA HIS 20 HA HIS 20 -5.540 10.976 -3.801 119 HB2 HIS 20 2HB HIS 20 -3.280 11.915 -4.298 120 HB3 HIS 20 1HB HIS 20 -2.841 10.373 -5.010 121 HD1 HIS 20 1HD HIS 20 -4.924 13.450 -5.664 122 HD2 HIS 20 2HD HIS 20 -3.732 9.957 -7.576 123 HE1 HIS 20 1HE HIS 20 -5.487 13.775 -8.082 124 H LYS 21 H LYS 21 -7.014 9.658 -4.565 125 HA LYS 21 HA LYS 21 -8.096 7.953 -5.571 126 HB2 LYS 21 2HB LYS 21 -5.365 6.877 -6.291 127 HB3 LYS 21 1HB LYS 21 -6.879 6.154 -6.809 128 HG2 LYS 21 2HG LYS 21 -7.437 8.198 -8.021 129 HG3 LYS 21 1HG LYS 21 -5.915 8.919 -7.487 130 HD2 LYS 21 2HD LYS 21 -4.669 7.174 -8.654 131 HD3 LYS 21 1HD LYS 21 -6.184 6.424 -9.159 132 HE2 LYS 21 2HE LYS 21 -6.760 8.431 -10.418 133 HE3 LYS 21 1HE LYS 21 -5.256 9.193 -9.903 134 HZ1 LYS 21 3HZ LYS 21 -4.040 7.459 -11.074 135 HZ2 LYS 21 1HZ LYS 21 -5.073 8.279 -12.119 136 HZ3 LYS 21 2HZ LYS 21 -5.465 6.732 -11.557 137 H TYR 22 H TYR 22 -6.859 7.933 -2.804 138 HA TYR 22 HA TYR 22 -7.619 5.159 -2.260 139 HB2 TYR 22 2HB TYR 22 -5.590 6.695 -0.602 140 HB3 TYR 22 1HB TYR 22 -5.917 4.964 -0.565 141 HD1 TYR 22 2HD TYR 22 -5.761 4.102 -3.279 142 HD2 TYR 22 1HD TYR 22 -3.446 7.075 -1.348 143 HE1 TYR 22 2HE TYR 22 -4.023 3.792 -4.944 144 HE2 TYR 22 1HE TYR 22 -1.691 6.817 -3.034 145 HH TYR 22 HH TYR 22 -0.896 5.056 -4.603 146 HA PRO 23 HA PRO 23 -10.560 8.213 -0.584 147 HB2 PRO 23 2HB PRO 23 -12.671 6.492 -0.388 148 HB3 PRO 23 1HB PRO 23 -12.146 7.250 -1.899 149 HG2 PRO 23 2HG PRO 23 -11.551 4.508 -0.891 150 HG3 PRO 23 1HG PRO 23 -12.047 5.035 -2.512 151 HD2 PRO 23 2HD PRO 23 -9.500 4.478 -1.890 152 HD3 PRO 23 1HD PRO 23 -9.919 5.737 -3.065 153 H PHE 24 H PHE 24 -9.628 5.266 0.800 154 HA PHE 24 HA PHE 24 -10.883 5.772 3.350 155 HB2 PHE 24 2HB PHE 24 -9.473 3.540 3.794 156 HB3 PHE 24 1HB PHE 24 -11.038 3.523 2.983 157 HD1 PHE 24 1HD PHE 24 -7.380 3.338 2.470 158 HD2 PHE 24 2HD PHE 24 -11.239 2.930 0.727 159 HE1 PHE 24 1HE PHE 24 -6.381 2.299 0.482 160 HE2 PHE 24 2HE PHE 24 -10.266 1.918 -1.250 161 HZ PHE 24 HZ PHE 24 -7.826 1.582 -1.389 162 H CYS 25 H CYS 25 -8.131 6.778 1.853 163 HA CYS 25 HA CYS 25 -6.581 6.856 4.330 164 HB2 CYS 25 2HB CYS 25 -5.683 7.249 1.482 165 HB3 CYS 25 1HB CYS 25 -4.649 7.266 2.908 166 H HIS 26 H HIS 26 -7.014 8.697 5.337 167 HA HIS 26 HA HIS 26 -7.192 11.110 3.709 168 HB2 HIS 26 2HB HIS 26 -7.909 10.619 6.630 169 HB3 HIS 26 1HB HIS 26 -8.014 12.182 5.838 170 HD1 HIS 26 1HD HIS 26 -10.520 12.599 5.740 171 HD2 HIS 26 2HD HIS 26 -9.514 8.740 4.567 172 HE1 HIS 26 1HE HIS 26 -12.652 11.540 4.940 173 H CYS 27 H CYS 27 -5.166 11.609 3.302 174 HA CYS 27 HA CYS 27 -3.233 11.344 5.458 175 HB2 CYS 27 2HB CYS 27 -2.645 11.830 2.541 176 HB3 CYS 27 1HB CYS 27 -1.517 11.295 3.783 177 H ARG 28 H ARG 28 -4.950 13.451 3.757 178 HA ARG 28 HA ARG 28 -5.075 15.669 3.391 179 HB2 ARG 28 2HB ARG 28 -5.659 15.254 5.775 180 HB3 ARG 28 1HB ARG 28 -4.028 15.751 6.193 181 HG2 ARG 28 2HG ARG 28 -5.595 17.485 6.568 182 HG3 ARG 28 1HG ARG 28 -4.461 17.948 5.283 183 HD2 ARG 28 2HD ARG 28 -7.191 16.785 4.761 184 HD3 ARG 28 1HD ARG 28 -6.940 18.530 4.914 185 HE ARG 28 HE ARG 28 -5.218 17.983 3.009 186 HH11 ARG 28 1HH1 ARG 28 -8.562 16.883 3.318 187 HH12 ARG 28 2HH1 ARG 28 -8.757 16.592 1.647 188 HH21 ARG 28 1HH2 ARG 28 -5.509 17.629 0.758 189 HH22 ARG 28 2HH2 ARG 28 -6.993 17.052 0.150 190 HN1 NH2 29 1H ARG 28 -3.437 15.817 1.829 191 HN2 NH2 29 2H ARG 28 -1.955 16.639 2.189 Start of MODEL 5 1 H1 HIS 1 1HT HIS 1 3.731 -13.547 -3.912 2 H2 HIS 1 2HT HIS 1 3.712 -11.916 -4.350 3 H3 HIS 1 3HT HIS 1 2.451 -12.565 -3.423 4 HA HIS 1 HA HIS 1 5.257 -12.372 -2.561 5 HB2 HIS 1 2HB HIS 1 2.826 -10.772 -1.729 6 HB3 HIS 1 1HB HIS 1 4.394 -10.688 -0.947 7 HD1 HIS 1 1HD HIS 1 6.401 -9.826 -2.688 8 HD2 HIS 1 2HD HIS 1 2.453 -8.989 -3.650 9 HE1 HIS 1 1HE HIS 1 6.491 -7.989 -4.392 10 H GLY 2 H GLY 2 5.720 -13.595 -0.834 11 HA2 GLY 2 2HA GLY 2 3.809 -15.434 0.201 12 HA3 GLY 2 1HA GLY 2 5.421 -15.137 0.855 13 H GLU 3 H GLU 3 5.239 -12.463 1.314 14 HA GLU 3 HA GLU 3 2.856 -11.933 2.848 15 HB2 GLU 3 2HB GLU 3 4.533 -12.849 4.471 16 HB3 GLU 3 1HB GLU 3 5.643 -11.570 3.994 17 HG2 GLU 3 2HG GLU 3 4.089 -9.892 4.798 18 HG3 GLU 3 1HG GLU 3 2.936 -11.148 5.226 19 H GLY 4 H GLY 4 2.589 -9.614 3.113 20 HA2 GLY 4 2HA GLY 4 3.018 -7.382 2.533 21 HA3 GLY 4 1HA GLY 4 4.455 -7.918 1.661 22 H THR 5 H THR 5 1.139 -8.964 1.492 23 HA THR 5 HA THR 5 1.157 -9.273 -1.315 24 HB THR 5 HB THR 5 -1.184 -9.167 0.586 25 HG1 THR 5 1HG THR 5 -0.262 -11.653 -0.046 26 HG21 THR 5 3HG2 THR 5 -0.793 -10.617 -2.054 27 HG22 THR 5 1HG2 THR 5 -1.794 -9.184 -1.803 28 HG23 THR 5 2HG2 THR 5 -2.230 -10.708 -1.033 29 H PHE 6 H PHE 6 0.225 -6.705 0.879 30 HA PHE 6 HA PHE 6 -0.831 -5.279 -1.428 31 HB2 PHE 6 2HB PHE 6 -2.442 -6.088 0.456 32 HB3 PHE 6 1HB PHE 6 -1.767 -4.716 1.338 33 HD1 PHE 6 2HD PHE 6 -3.011 -5.407 -2.085 34 HD2 PHE 6 1HD PHE 6 -3.053 -2.801 1.262 35 HE1 PHE 6 2HE PHE 6 -4.583 -3.978 -3.255 36 HE2 PHE 6 1HE PHE 6 -4.657 -1.335 0.096 37 HZ PHE 6 HZ PHE 6 -5.428 -1.918 -2.172 38 H THR 7 H THR 7 0.721 -3.972 -1.927 39 HA THR 7 HA THR 7 2.244 -2.597 0.139 40 HB THR 7 HB THR 7 3.422 -3.596 -1.870 41 HG1 THR 7 1HG THR 7 4.755 -2.180 -1.122 42 HG21 THR 7 3HG2 THR 7 1.772 -3.052 -3.587 43 HG22 THR 7 1HG2 THR 7 3.339 -2.364 -4.016 44 HG23 THR 7 2HG2 THR 7 2.068 -1.331 -3.354 45 H SER 8 H SER 8 -0.440 -2.186 -1.891 46 HA SER 8 HA SER 8 -0.413 0.676 -1.890 47 HB2 SER 8 2HB SER 8 -2.571 -1.289 -2.687 48 HB3 SER 8 1HB SER 8 -2.538 0.434 -3.073 49 HG SER 8 HG SER 8 -0.657 0.082 -4.289 50 H ASP 9 H ASP 9 -0.399 -0.828 0.595 51 HA ASP 9 HA ASP 9 -2.771 -0.871 2.089 52 HB2 ASP 9 2HB ASP 9 -0.572 -1.857 2.715 53 HB3 ASP 9 1HB ASP 9 -0.043 -0.188 2.974 54 H CYS 10 H CYS 10 -3.812 0.639 3.290 55 HA CYS 10 HA CYS 10 -3.787 3.278 2.474 56 HB2 CYS 10 2HB CYS 10 -5.677 2.032 3.611 57 HB3 CYS 10 1HB CYS 10 -4.854 2.364 5.135 58 H SER 11 H SER 11 -2.005 1.783 5.180 59 HA SER 11 HA SER 11 -1.449 4.278 6.390 60 HB2 SER 11 2HB SER 11 -0.067 1.617 6.726 61 HB3 SER 11 1HB SER 11 0.154 3.020 7.772 62 HG SER 11 HG SER 11 -2.457 2.074 7.339 63 H LYS 12 H LYS 12 0.081 2.283 4.011 64 HA LYS 12 HA LYS 12 2.562 3.636 3.982 65 HB2 LYS 12 2HB LYS 12 1.253 1.981 1.848 66 HB3 LYS 12 1HB LYS 12 2.949 2.468 1.878 67 HG2 LYS 12 2HG LYS 12 3.283 1.291 3.926 68 HG3 LYS 12 1HG LYS 12 1.581 0.852 3.976 69 HD2 LYS 12 2HD LYS 12 1.910 -0.330 1.818 70 HD3 LYS 12 1HD LYS 12 3.643 -0.011 1.983 71 HE2 LYS 12 2HE LYS 12 1.961 -1.226 4.038 72 HE3 LYS 12 1HE LYS 12 2.853 -2.243 2.872 73 HZ1 LYS 12 3HZ LYS 12 4.916 -1.138 3.786 74 HZ2 LYS 12 1HZ LYS 12 4.095 -2.033 4.958 75 HZ3 LYS 12 2HZ LYS 12 3.963 -0.358 4.916 76 H GLN 13 H GLN 13 -0.450 3.901 2.251 77 HA GLN 13 HA GLN 13 0.373 5.815 0.372 78 HB2 GLN 13 2HB GLN 13 -2.411 5.653 1.503 79 HB3 GLN 13 1HB GLN 13 -1.926 6.239 -0.082 80 HG2 GLN 13 2HG GLN 13 -1.891 3.404 0.918 81 HG3 GLN 13 1HG GLN 13 -2.915 4.092 -0.331 82 HE21 GLN 13 1HE2 GLN 13 -2.260 2.533 -1.757 83 HE22 GLN 13 2HE2 GLN 13 -0.674 2.484 -2.449 84 H CYS 14 H CYS 14 -0.826 6.163 3.638 85 HA CYS 14 HA CYS 14 -0.786 9.007 3.578 86 HB2 CYS 14 2HB CYS 14 -0.782 7.064 5.890 87 HB3 CYS 14 1HB CYS 14 -0.915 8.813 6.063 88 H GLU 15 H GLU 15 1.501 6.489 4.432 89 HA GLU 15 HA GLU 15 3.501 8.105 5.587 90 HB2 GLU 15 2HB GLU 15 3.388 5.688 5.859 91 HB3 GLU 15 1HB GLU 15 3.609 5.468 4.134 92 HG2 GLU 15 2HG GLU 15 5.842 6.350 4.289 93 HG3 GLU 15 1HG GLU 15 5.636 6.616 6.025 94 H GLU 16 H GLU 16 2.834 7.090 2.280 95 HA GLU 16 HA GLU 16 5.104 8.363 1.111 96 HB2 GLU 16 2HB GLU 16 2.464 7.512 -0.107 97 HB3 GLU 16 1HB GLU 16 3.847 8.068 -1.028 98 HG2 GLU 16 2HG GLU 16 3.770 5.590 0.685 99 HG3 GLU 16 1HG GLU 16 3.574 5.627 -1.062 100 H GLY 17 H GLY 17 1.938 9.315 2.074 101 HA2 GLY 17 2HA GLY 17 1.092 11.444 2.343 102 HA3 GLY 17 1HA GLY 17 2.520 12.087 1.536 103 H ILE 18 H ILE 18 0.433 9.581 0.295 104 HA ILE 18 HA ILE 18 -0.127 11.344 -1.976 105 HB ILE 18 HB ILE 18 -0.538 8.323 -1.863 106 HG12 ILE 18 2HG1 ILE 18 1.696 9.879 -3.167 107 HG13 ILE 18 1HG1 ILE 18 1.849 8.934 -1.683 108 HG21 ILE 18 1HG2 ILE 18 -0.645 8.525 -4.335 109 HG22 ILE 18 2HG2 ILE 18 -0.585 10.280 -4.173 110 HG23 ILE 18 3HG2 ILE 18 -1.954 9.377 -3.528 111 HD11 ILE 18 3HD1 ILE 18 1.314 6.911 -2.935 112 HD12 ILE 18 1HD1 ILE 18 2.725 7.727 -3.613 113 HD13 ILE 18 2HD1 ILE 18 1.150 7.866 -4.405 114 H GLY 19 H GLY 19 -1.996 8.580 -0.781 115 HA2 GLY 19 2HA GLY 19 -4.152 8.463 0.065 116 HA3 GLY 19 1HA GLY 19 -4.141 10.210 0.215 117 H HIS 20 H HIS 20 -3.288 9.991 -2.781 118 HA HIS 20 HA HIS 20 -5.916 10.434 -3.855 119 HB2 HIS 20 2HB HIS 20 -3.903 11.776 -4.479 120 HB3 HIS 20 1HB HIS 20 -3.246 10.299 -5.191 121 HD1 HIS 20 1HD HIS 20 -3.544 10.278 -7.696 122 HD2 HIS 20 2HD HIS 20 -6.589 12.329 -5.758 123 HE1 HIS 20 1HE HIS 20 -5.087 11.103 -9.512 124 H LYS 21 H LYS 21 -7.110 8.940 -4.738 125 HA LYS 21 HA LYS 21 -7.869 7.108 -5.810 126 HB2 LYS 21 2HB LYS 21 -4.988 6.229 -6.183 127 HB3 LYS 21 1HB LYS 21 -6.395 5.438 -6.871 128 HG2 LYS 21 2HG LYS 21 -6.867 7.462 -8.181 129 HG3 LYS 21 1HG LYS 21 -5.417 8.214 -7.518 130 HD2 LYS 21 2HD LYS 21 -4.865 7.346 -9.688 131 HD3 LYS 21 1HD LYS 21 -4.090 6.329 -8.481 132 HE2 LYS 21 2HE LYS 21 -5.071 4.969 -10.249 133 HE3 LYS 21 1HE LYS 21 -5.881 4.666 -8.722 134 HZ1 LYS 21 3HZ LYS 21 -7.699 6.131 -9.463 135 HZ2 LYS 21 1HZ LYS 21 -7.446 4.861 -10.533 136 HZ3 LYS 21 2HZ LYS 21 -6.903 6.392 -10.925 137 H TYR 22 H TYR 22 -6.848 7.513 -3.025 138 HA TYR 22 HA TYR 22 -7.459 4.792 -2.169 139 HB2 TYR 22 2HB TYR 22 -5.559 6.624 -0.660 140 HB3 TYR 22 1HB TYR 22 -5.789 4.893 -0.431 141 HD1 TYR 22 2HD TYR 22 -5.422 3.618 -2.860 142 HD2 TYR 22 1HD TYR 22 -3.507 7.154 -1.564 143 HE1 TYR 22 2HE TYR 22 -3.644 3.207 -4.466 144 HE2 TYR 22 1HE TYR 22 -1.714 6.821 -3.201 145 HH TYR 22 HH TYR 22 -0.688 4.868 -4.434 146 HA PRO 23 HA PRO 23 -10.574 7.954 -1.103 147 HB2 PRO 23 2HB PRO 23 -12.654 6.233 -0.790 148 HB3 PRO 23 1HB PRO 23 -12.074 6.794 -2.360 149 HG2 PRO 23 2HG PRO 23 -11.486 4.232 -0.941 150 HG3 PRO 23 1HG PRO 23 -11.881 4.504 -2.646 151 HD2 PRO 23 2HD PRO 23 -9.352 4.110 -1.807 152 HD3 PRO 23 1HD PRO 23 -9.719 5.187 -3.161 153 H PHE 24 H PHE 24 -9.282 5.678 0.912 154 HA PHE 24 HA PHE 24 -10.805 6.755 3.156 155 HB2 PHE 24 2HB PHE 24 -10.168 4.452 4.267 156 HB3 PHE 24 1HB PHE 24 -11.560 4.575 3.196 157 HD1 PHE 24 2HD PHE 24 -8.044 3.461 3.417 158 HD2 PHE 24 1HD PHE 24 -11.638 3.437 1.148 159 HE1 PHE 24 2HE PHE 24 -7.104 1.747 1.933 160 HE2 PHE 24 1HE PHE 24 -10.712 1.745 -0.334 161 HZ PHE 24 HZ PHE 24 -8.432 0.887 0.052 162 H CYS 25 H CYS 25 -8.062 7.239 1.765 163 HA CYS 25 HA CYS 25 -6.499 7.136 4.242 164 HB2 CYS 25 2HB CYS 25 -5.425 7.178 1.426 165 HB3 CYS 25 1HB CYS 25 -4.501 6.976 2.909 166 H HIS 26 H HIS 26 -7.448 9.151 4.814 167 HA HIS 26 HA HIS 26 -6.406 11.402 3.273 168 HB2 HIS 26 2HB HIS 26 -8.710 11.284 5.232 169 HB3 HIS 26 1HB HIS 26 -8.108 12.764 4.492 170 HD1 HIS 26 1HD HIS 26 -10.230 9.766 3.802 171 HD2 HIS 26 2HD HIS 26 -8.722 13.070 1.784 172 HE1 HIS 26 1HE HIS 26 -11.462 9.861 1.614 173 H CYS 27 H CYS 27 -4.463 11.759 4.068 174 HA CYS 27 HA CYS 27 -4.231 12.102 6.974 175 HB2 CYS 27 2HB CYS 27 -2.317 10.654 5.152 176 HB3 CYS 27 1HB CYS 27 -2.054 11.022 6.857 177 H ARG 28 H ARG 28 -4.563 13.953 4.812 178 HA ARG 28 HA ARG 28 -2.063 15.228 4.232 179 HB2 ARG 28 2HB ARG 28 -4.871 16.290 3.926 180 HB3 ARG 28 1HB ARG 28 -3.424 16.936 3.165 181 HG2 ARG 28 2HG ARG 28 -3.158 14.877 1.899 182 HG3 ARG 28 1HG ARG 28 -4.586 14.216 2.697 183 HD2 ARG 28 2HD ARG 28 -4.500 16.617 0.897 184 HD3 ARG 28 1HD ARG 28 -5.128 15.007 0.511 185 HE ARG 28 HE ARG 28 -6.356 16.284 2.779 186 HH11 ARG 28 1HH1 ARG 28 -6.550 15.840 -0.746 187 HH12 ARG 28 2HH1 ARG 28 -8.220 16.181 -0.799 188 HH21 ARG 28 1HH2 ARG 28 -8.581 16.762 2.658 189 HH22 ARG 28 2HH2 ARG 28 -9.398 16.741 1.161 190 HN1 NH2 29 1H ARG 28 -4.912 16.661 5.765 191 HN2 NH2 29 2H ARG 28 -4.037 17.507 6.994 Start of MODEL 6 1 H1 HIS 1 1HT HIS 1 -7.088 -9.521 8.049 2 H2 HIS 1 2HT HIS 1 -7.699 -8.794 6.630 3 H3 HIS 1 3HT HIS 1 -6.395 -8.121 7.408 4 HA HIS 1 HA HIS 1 -4.979 -9.850 6.876 5 HB2 HIS 1 2HB HIS 1 -7.420 -11.152 5.636 6 HB3 HIS 1 1HB HIS 1 -5.778 -11.670 5.288 7 HD1 HIS 1 1HD HIS 1 -8.502 -12.587 7.382 8 HD2 HIS 1 2HD HIS 1 -4.392 -12.282 7.926 9 HE1 HIS 1 1HE HIS 1 -7.964 -13.981 9.394 10 H GLY 2 H GLY 2 -4.366 -10.468 4.404 11 HA2 GLY 2 2HA GLY 2 -4.327 -9.561 2.184 12 HA3 GLY 2 1HA GLY 2 -4.953 -8.043 2.833 13 H GLU 3 H GLU 3 -3.154 -8.588 5.157 14 HA GLU 3 HA GLU 3 -0.992 -6.927 4.484 15 HB2 GLU 3 2HB GLU 3 -1.984 -7.187 6.749 16 HB3 GLU 3 1HB GLU 3 -1.324 -8.811 6.818 17 HG2 GLU 3 2HG GLU 3 0.939 -7.832 6.593 18 HG3 GLU 3 1HG GLU 3 0.206 -6.232 6.713 19 H GLY 4 H GLY 4 0.773 -7.496 3.419 20 HA2 GLY 4 2HA GLY 4 2.691 -8.974 3.294 21 HA3 GLY 4 1HA GLY 4 1.558 -10.324 3.425 22 H THR 5 H THR 5 -0.411 -9.689 1.745 23 HA THR 5 HA THR 5 0.829 -10.087 -0.794 24 HB THR 5 HB THR 5 -2.096 -9.673 -0.103 25 HG1 THR 5 1HG THR 5 -1.015 -11.530 0.792 26 HG21 THR 5 3HG2 THR 5 -2.541 -10.701 -2.304 27 HG22 THR 5 1HG2 THR 5 -0.809 -10.737 -2.636 28 HG23 THR 5 2HG2 THR 5 -1.646 -9.192 -2.473 29 H PHE 6 H PHE 6 -1.085 -7.485 0.701 30 HA PHE 6 HA PHE 6 -0.205 -5.793 -1.514 31 HB2 PHE 6 2HB PHE 6 -2.717 -6.126 -0.834 32 HB3 PHE 6 1HB PHE 6 -2.307 -4.990 0.452 33 HD1 PHE 6 2HD PHE 6 -2.565 -5.461 -3.153 34 HD2 PHE 6 1HD PHE 6 -2.000 -2.657 -0.025 35 HE1 PHE 6 2HE PHE 6 -2.913 -3.662 -4.746 36 HE2 PHE 6 1HE PHE 6 -2.353 -0.812 -1.616 37 HZ PHE 6 HZ PHE 6 -2.810 -1.301 -3.986 38 H THR 7 H THR 7 1.572 -4.802 -0.977 39 HA THR 7 HA THR 7 2.155 -4.227 1.804 40 HB THR 7 HB THR 7 3.896 -5.313 0.390 41 HG1 THR 7 1HG THR 7 5.289 -4.415 1.614 42 HG21 THR 7 3HG2 THR 7 3.468 -4.170 -1.726 43 HG22 THR 7 1HG2 THR 7 5.155 -3.960 -1.251 44 HG23 THR 7 2HG2 THR 7 3.997 -2.645 -1.025 45 H SER 8 H SER 8 1.151 -2.585 -1.073 46 HA SER 8 HA SER 8 1.896 0.061 -0.199 47 HB2 SER 8 2HB SER 8 0.066 -0.864 -2.429 48 HB3 SER 8 1HB SER 8 0.735 0.758 -2.239 49 HG SER 8 HG SER 8 2.798 -0.704 -2.127 50 H ASP 9 H ASP 9 0.526 -1.099 1.755 51 HA ASP 9 HA ASP 9 -2.289 -0.907 1.874 52 HB2 ASP 9 2HB ASP 9 -1.045 -2.264 3.427 53 HB3 ASP 9 1HB ASP 9 -0.196 -0.851 4.047 54 H CYS 10 H CYS 10 -3.539 0.529 3.261 55 HA CYS 10 HA CYS 10 -3.582 3.162 2.616 56 HB2 CYS 10 2HB CYS 10 -5.408 1.844 3.660 57 HB3 CYS 10 1HB CYS 10 -4.554 1.943 5.196 58 H SER 11 H SER 11 -1.875 1.634 5.337 59 HA SER 11 HA SER 11 -1.161 3.901 6.778 60 HB2 SER 11 2HB SER 11 0.815 2.425 7.479 61 HB3 SER 11 1HB SER 11 -0.801 1.774 7.767 62 HG SER 11 HG SER 11 -0.584 0.401 6.125 63 H LYS 12 H LYS 12 0.423 2.342 4.073 64 HA LYS 12 HA LYS 12 2.678 4.069 3.961 65 HB2 LYS 12 2HB LYS 12 1.495 2.230 1.862 66 HB3 LYS 12 1HB LYS 12 2.954 3.167 1.601 67 HG2 LYS 12 2HG LYS 12 3.533 0.903 2.153 68 HG3 LYS 12 1HG LYS 12 4.021 1.963 3.473 69 HD2 LYS 12 2HD LYS 12 1.944 1.327 4.675 70 HD3 LYS 12 1HD LYS 12 1.585 0.193 3.370 71 HE2 LYS 12 2HE LYS 12 3.579 -0.987 3.792 72 HE3 LYS 12 1HE LYS 12 4.059 0.203 5.019 73 HZ1 LYS 12 3HZ LYS 12 2.153 -0.462 6.343 74 HZ2 LYS 12 1HZ LYS 12 3.138 -1.789 6.070 75 HZ3 LYS 12 2HZ LYS 12 1.699 -1.635 5.229 76 H GLN 13 H GLN 13 -0.262 3.780 2.094 77 HA GLN 13 HA GLN 13 -0.152 5.788 0.332 78 HB2 GLN 13 2HB GLN 13 -2.429 4.876 1.995 79 HB3 GLN 13 1HB GLN 13 -2.608 5.970 0.622 80 HG2 GLN 13 2HG GLN 13 -1.732 4.390 -0.874 81 HG3 GLN 13 1HG GLN 13 -1.224 3.333 0.442 82 HE21 GLN 13 1HE2 GLN 13 -2.346 1.682 -0.352 83 HE22 GLN 13 2HE2 GLN 13 -4.058 1.635 -0.244 84 H CYS 14 H CYS 14 -1.252 5.969 3.673 85 HA CYS 14 HA CYS 14 -1.773 8.701 3.807 86 HB2 CYS 14 2HB CYS 14 -1.456 6.529 5.810 87 HB3 CYS 14 1HB CYS 14 -1.579 8.191 6.365 88 H GLU 15 H GLU 15 1.125 6.872 4.866 89 HA GLU 15 HA GLU 15 2.318 9.245 5.872 90 HB2 GLU 15 2HB GLU 15 3.612 6.604 5.207 91 HB3 GLU 15 1HB GLU 15 4.375 7.906 6.111 92 HG2 GLU 15 2HG GLU 15 2.024 6.221 6.930 93 HG3 GLU 15 1HG GLU 15 3.619 6.292 7.674 94 H GLU 16 H GLU 16 2.480 7.580 2.811 95 HA GLU 16 HA GLU 16 4.529 9.135 1.618 96 HB2 GLU 16 2HB GLU 16 2.121 7.806 0.352 97 HB3 GLU 16 1HB GLU 16 3.492 8.441 -0.540 98 HG2 GLU 16 2HG GLU 16 3.606 6.164 1.432 99 HG3 GLU 16 1HG GLU 16 3.459 5.981 -0.310 100 H GLY 17 H GLY 17 1.115 9.600 2.177 101 HA2 GLY 17 2HA GLY 17 -0.109 11.552 2.222 102 HA3 GLY 17 1HA GLY 17 1.303 12.419 1.626 103 H ILE 18 H ILE 18 -0.222 9.619 0.211 104 HA ILE 18 HA ILE 18 -0.300 11.085 -2.298 105 HB ILE 18 HB ILE 18 -0.956 8.148 -1.830 106 HG12 ILE 18 2HG1 ILE 18 1.536 9.413 -2.934 107 HG13 ILE 18 1HG1 ILE 18 1.387 8.792 -1.289 108 HG21 ILE 18 1HG2 ILE 18 -1.962 9.021 -3.903 109 HG22 ILE 18 2HG2 ILE 18 -0.616 7.951 -4.279 110 HG23 ILE 18 3HG2 ILE 18 -0.405 9.696 -4.377 111 HD11 ILE 18 3HD1 ILE 18 1.003 6.562 -2.209 112 HD12 ILE 18 1HD1 ILE 18 2.551 7.226 -2.734 113 HD13 ILE 18 2HD1 ILE 18 1.172 7.214 -3.838 114 H GLY 19 H GLY 19 -2.635 8.811 -0.848 115 HA2 GLY 19 2HA GLY 19 -4.917 8.951 -0.568 116 HA3 GLY 19 1HA GLY 19 -4.764 10.686 -0.737 117 H HIS 20 H HIS 20 -3.413 9.588 -3.398 118 HA HIS 20 HA HIS 20 -5.559 10.387 -5.059 119 HB2 HIS 20 2HB HIS 20 -3.130 10.768 -5.605 120 HB3 HIS 20 1HB HIS 20 -2.982 9.041 -5.895 121 HD1 HIS 20 1HD HIS 20 -4.350 12.186 -7.424 122 HD2 HIS 20 2HD HIS 20 -4.068 8.131 -8.298 123 HE1 HIS 20 1HE HIS 20 -5.048 11.934 -9.837 124 H LYS 21 H LYS 21 -7.246 9.239 -5.415 125 HA LYS 21 HA LYS 21 -8.626 7.596 -5.927 126 HB2 LYS 21 2HB LYS 21 -6.171 5.973 -6.648 127 HB3 LYS 21 1HB LYS 21 -7.818 5.458 -6.948 128 HG2 LYS 21 2HG LYS 21 -6.385 7.804 -8.205 129 HG3 LYS 21 1HG LYS 21 -6.861 6.302 -8.993 130 HD2 LYS 21 2HD LYS 21 -8.735 8.377 -7.851 131 HD3 LYS 21 1HD LYS 21 -8.374 8.151 -9.558 132 HE2 LYS 21 2HE LYS 21 -9.371 5.953 -9.520 133 HE3 LYS 21 1HE LYS 21 -9.622 6.053 -7.783 134 HZ1 LYS 21 3HZ LYS 21 -11.147 7.935 -8.193 135 HZ2 LYS 21 1HZ LYS 21 -11.651 6.519 -8.962 136 HZ3 LYS 21 2HZ LYS 21 -10.928 7.733 -9.852 137 H TYR 22 H TYR 22 -7.215 7.950 -3.302 138 HA TYR 22 HA TYR 22 -8.110 5.402 -2.139 139 HB2 TYR 22 2HB TYR 22 -6.001 7.153 -0.832 140 HB3 TYR 22 1HB TYR 22 -6.413 5.489 -0.459 141 HD1 TYR 22 2HD TYR 22 -6.348 4.359 -3.223 142 HD2 TYR 22 1HD TYR 22 -3.662 6.992 -1.244 143 HE1 TYR 22 2HE TYR 22 -4.618 3.652 -4.691 144 HE2 TYR 22 1HE TYR 22 -1.878 6.324 -2.749 145 HH TYR 22 HH TYR 22 -1.299 4.349 -4.137 146 HA PRO 23 HA PRO 23 -10.713 9.005 -0.875 147 HB2 PRO 23 2HB PRO 23 -13.005 7.542 -0.550 148 HB3 PRO 23 1HB PRO 23 -12.478 8.197 -2.101 149 HG2 PRO 23 2HG PRO 23 -12.220 5.432 -1.035 150 HG3 PRO 23 1HG PRO 23 -12.603 5.972 -2.676 151 HD2 PRO 23 2HD PRO 23 -10.143 5.090 -1.946 152 HD3 PRO 23 1HD PRO 23 -10.378 6.302 -3.210 153 H PHE 24 H PHE 24 -10.088 6.034 0.628 154 HA PHE 24 HA PHE 24 -11.145 6.954 3.175 155 HB2 PHE 24 2HB PHE 24 -10.600 4.449 3.780 156 HB3 PHE 24 1HB PHE 24 -12.047 4.856 2.866 157 HD1 PHE 24 1HD PHE 24 -8.635 3.478 2.614 158 HD2 PHE 24 2HD PHE 24 -12.325 4.154 0.634 159 HE1 PHE 24 1HE PHE 24 -7.925 2.021 0.801 160 HE2 PHE 24 2HE PHE 24 -11.636 2.708 -1.196 161 HZ PHE 24 HZ PHE 24 -9.413 1.616 -1.132 162 H CYS 25 H CYS 25 -8.358 7.373 1.644 163 HA CYS 25 HA CYS 25 -6.852 7.128 4.120 164 HB2 CYS 25 2HB CYS 25 -5.768 6.286 1.430 165 HB3 CYS 25 1HB CYS 25 -4.884 6.300 2.950 166 H HIS 26 H HIS 26 -7.524 9.383 4.059 167 HA HIS 26 HA HIS 26 -5.706 11.000 2.420 168 HB2 HIS 26 2HB HIS 26 -8.192 11.861 3.945 169 HB3 HIS 26 1HB HIS 26 -7.140 12.940 3.047 170 HD1 HIS 26 1HD HIS 26 -10.322 12.107 2.602 171 HD2 HIS 26 2HD HIS 26 -7.005 11.220 0.254 172 HE1 HIS 26 1HE HIS 26 -11.204 11.694 0.283 173 H CYS 27 H CYS 27 -3.849 11.057 3.607 174 HA CYS 27 HA CYS 27 -4.095 12.080 6.334 175 HB2 CYS 27 2HB CYS 27 -2.268 9.836 5.539 176 HB3 CYS 27 1HB CYS 27 -2.486 10.483 7.155 177 H ARG 28 H ARG 28 -1.958 12.912 7.083 178 HA ARG 28 HA ARG 28 -0.298 13.707 4.832 179 HB2 ARG 28 2HB ARG 28 0.250 15.754 6.216 180 HB3 ARG 28 1HB ARG 28 -1.377 15.681 5.567 181 HG2 ARG 28 2HG ARG 28 -2.245 15.033 7.742 182 HG3 ARG 28 1HG ARG 28 -0.608 14.994 8.403 183 HD2 ARG 28 2HD ARG 28 -1.946 17.412 7.222 184 HD3 ARG 28 1HD ARG 28 -1.833 17.070 8.949 185 HE ARG 28 HE ARG 28 0.573 17.225 8.737 186 HH11 ARG 28 1HH1 ARG 28 -1.329 18.710 6.104 187 HH12 ARG 28 2HH1 ARG 28 -0.072 19.735 5.618 188 HH21 ARG 28 1HH2 ARG 28 2.259 18.711 8.049 189 HH22 ARG 28 2HH2 ARG 28 1.988 19.758 6.737 190 HN1 NH2 29 1H ARG 28 1.056 11.984 5.054 191 HN2 NH2 29 2H ARG 28 2.146 11.808 6.383 Start of MODEL 7 1 H1 HIS 1 1HT HIS 1 10.356 4.135 4.177 2 H2 HIS 1 2HT HIS 1 11.390 4.813 5.328 3 H3 HIS 1 3HT HIS 1 9.721 4.660 5.639 4 HA HIS 1 HA HIS 1 11.527 2.399 5.192 5 HB2 HIS 1 2HB HIS 1 10.358 3.493 7.771 6 HB3 HIS 1 1HB HIS 1 11.043 1.887 7.622 7 HD1 HIS 1 1HD HIS 1 11.931 5.268 8.577 8 HD2 HIS 1 2HD HIS 1 13.884 2.027 6.842 9 HE1 HIS 1 1HE HIS 1 14.382 5.656 8.941 10 H GLY 2 H GLY 2 10.512 0.383 5.594 11 HA2 GLY 2 2HA GLY 2 8.321 -0.611 6.221 12 HA3 GLY 2 1HA GLY 2 7.650 0.487 5.010 13 H GLU 3 H GLU 3 7.177 -2.058 4.565 14 HA GLU 3 HA GLU 3 9.255 -2.970 2.741 15 HB2 GLU 3 2HB GLU 3 6.892 -4.377 3.967 16 HB3 GLU 3 1HB GLU 3 7.842 -5.077 2.667 17 HG2 GLU 3 2HG GLU 3 8.876 -4.291 5.379 18 HG3 GLU 3 1HG GLU 3 8.520 -5.932 4.841 19 H GLY 4 H GLY 4 8.299 -4.096 0.783 20 HA2 GLY 4 2HA GLY 4 6.207 -2.401 -0.380 21 HA3 GLY 4 1HA GLY 4 7.520 -3.151 -1.296 22 H THR 5 H THR 5 5.500 -4.431 1.251 23 HA THR 5 HA THR 5 5.052 -6.869 -0.178 24 HB THR 5 HB THR 5 3.936 -5.906 2.455 25 HG1 THR 5 1HG THR 5 6.156 -7.620 2.266 26 HG21 THR 5 3HG2 THR 5 4.333 -8.696 1.339 27 HG22 THR 5 1HG2 THR 5 2.787 -7.872 1.544 28 HG23 THR 5 2HG2 THR 5 3.740 -8.319 2.958 29 H PHE 6 H PHE 6 3.202 -4.077 0.945 30 HA PHE 6 HA PHE 6 0.888 -5.055 -0.566 31 HB2 PHE 6 2HB PHE 6 0.938 -5.398 1.993 32 HB3 PHE 6 1HB PHE 6 0.720 -3.653 2.062 33 HD1 PHE 6 1HD PHE 6 -0.757 -6.595 0.359 34 HD2 PHE 6 2HD PHE 6 -1.436 -2.911 2.343 35 HE1 PHE 6 1HE PHE 6 -3.152 -6.980 0.219 36 HE2 PHE 6 2HE PHE 6 -3.854 -3.272 2.202 37 HZ PHE 6 HZ PHE 6 -4.731 -5.315 1.138 38 H THR 7 H THR 7 0.768 -3.609 -2.130 39 HA THR 7 HA THR 7 1.666 -0.903 -1.807 40 HB THR 7 HB THR 7 1.980 -2.018 -3.994 41 HG1 THR 7 1HG THR 7 1.832 0.213 -4.000 42 HG21 THR 7 3HG2 THR 7 -0.058 -3.381 -4.060 43 HG22 THR 7 1HG2 THR 7 0.070 -2.387 -5.512 44 HG23 THR 7 2HG2 THR 7 -1.036 -1.925 -4.217 45 H SER 8 H SER 8 -1.331 -2.535 -1.479 46 HA SER 8 HA SER 8 -2.938 -0.155 -1.713 47 HB2 SER 8 2HB SER 8 -3.674 -2.943 -0.827 48 HB3 SER 8 1HB SER 8 -4.773 -1.671 -1.372 49 HG SER 8 HG SER 8 -4.071 -3.354 -2.932 50 H ASP 9 H ASP 9 -0.812 -0.709 0.498 51 HA ASP 9 HA ASP 9 -2.326 -0.858 2.931 52 HB2 ASP 9 2HB ASP 9 0.123 -1.573 2.818 53 HB3 ASP 9 1HB ASP 9 0.462 0.157 2.597 54 H CYS 10 H CYS 10 -3.520 0.694 3.612 55 HA CYS 10 HA CYS 10 -3.527 3.257 2.500 56 HB2 CYS 10 2HB CYS 10 -5.474 2.069 3.545 57 HB3 CYS 10 1HB CYS 10 -4.766 2.421 5.119 58 H SER 11 H SER 11 -1.928 1.909 5.331 59 HA SER 11 HA SER 11 -1.245 4.324 6.494 60 HB2 SER 11 2HB SER 11 0.290 1.718 6.592 61 HB3 SER 11 1HB SER 11 0.430 3.048 7.743 62 HG SER 11 HG SER 11 -1.454 2.554 8.600 63 H LYS 12 H LYS 12 0.382 2.296 4.122 64 HA LYS 12 HA LYS 12 2.796 3.655 3.791 65 HB2 LYS 12 2HB LYS 12 2.343 1.472 2.914 66 HB3 LYS 12 1HB LYS 12 1.123 2.138 1.839 67 HG2 LYS 12 2HG LYS 12 2.819 3.421 0.676 68 HG3 LYS 12 1HG LYS 12 4.056 2.774 1.758 69 HD2 LYS 12 2HD LYS 12 2.237 1.088 0.158 70 HD3 LYS 12 1HD LYS 12 3.802 1.648 -0.481 71 HE2 LYS 12 2HE LYS 12 3.311 -0.099 1.952 72 HE3 LYS 12 1HE LYS 12 4.007 -0.616 0.421 73 HZ1 LYS 12 3HZ LYS 12 5.839 0.994 0.843 74 HZ2 LYS 12 1HZ LYS 12 5.755 -0.273 1.955 75 HZ3 LYS 12 2HZ LYS 12 5.202 1.256 2.377 76 H GLN 13 H GLN 13 -0.311 4.078 2.123 77 HA GLN 13 HA GLN 13 0.679 5.944 0.321 78 HB2 GLN 13 2HB GLN 13 -2.155 5.411 1.187 79 HB3 GLN 13 1HB GLN 13 -1.665 6.286 -0.264 80 HG2 GLN 13 2HG GLN 13 -1.141 3.375 0.348 81 HG3 GLN 13 1HG GLN 13 -2.243 4.023 -0.868 82 HE21 GLN 13 1HE2 GLN 13 0.077 2.224 -1.175 83 HE22 GLN 13 2HE2 GLN 13 1.158 3.039 -2.244 84 H CYS 14 H CYS 14 -0.631 6.291 3.546 85 HA CYS 14 HA CYS 14 -0.624 9.144 3.227 86 HB2 CYS 14 2HB CYS 14 -1.262 7.416 5.602 87 HB3 CYS 14 1HB CYS 14 -1.148 9.172 5.720 88 H GLU 15 H GLU 15 1.537 6.749 4.580 89 HA GLU 15 HA GLU 15 3.250 8.591 5.877 90 HB2 GLU 15 2HB GLU 15 3.864 5.870 4.715 91 HB3 GLU 15 1HB GLU 15 4.930 6.777 5.775 92 HG2 GLU 15 2HG GLU 15 2.192 5.764 6.492 93 HG3 GLU 15 1HG GLU 15 3.713 5.016 6.958 94 H GLU 16 H GLU 16 3.115 7.335 2.576 95 HA GLU 16 HA GLU 16 5.432 8.761 1.721 96 HB2 GLU 16 2HB GLU 16 3.104 7.690 0.106 97 HB3 GLU 16 1HB GLU 16 4.569 8.356 -0.593 98 HG2 GLU 16 2HG GLU 16 5.835 6.554 0.621 99 HG3 GLU 16 1HG GLU 16 4.275 5.840 1.028 100 H GLY 17 H GLY 17 2.033 9.383 1.825 101 HA2 GLY 17 2HA GLY 17 1.101 11.510 2.191 102 HA3 GLY 17 1HA GLY 17 2.576 12.245 1.571 103 H ILE 18 H ILE 18 0.304 9.856 0.300 104 HA ILE 18 HA ILE 18 0.169 11.506 -2.109 105 HB ILE 18 HB ILE 18 -0.600 8.590 -1.797 106 HG12 ILE 18 2HG1 ILE 18 1.842 9.835 -3.091 107 HG13 ILE 18 1HG1 ILE 18 1.827 8.966 -1.564 108 HG21 ILE 18 1HG2 ILE 18 -0.696 8.605 -4.277 109 HG22 ILE 18 2HG2 ILE 18 -0.337 10.331 -4.268 110 HG23 ILE 18 3HG2 ILE 18 -1.850 9.746 -3.581 111 HD11 ILE 18 3HD1 ILE 18 1.169 6.928 -2.745 112 HD12 ILE 18 1HD1 ILE 18 2.688 7.583 -3.355 113 HD13 ILE 18 2HD1 ILE 18 1.197 7.812 -4.271 114 H GLY 19 H GLY 19 -2.138 9.197 -0.712 115 HA2 GLY 19 2HA GLY 19 -4.345 9.496 -0.092 116 HA3 GLY 19 1HA GLY 19 -4.001 11.218 0.005 117 H HIS 20 H HIS 20 -3.509 9.366 -2.912 118 HA HIS 20 HA HIS 20 -5.869 10.625 -4.116 119 HB2 HIS 20 2HB HIS 20 -3.817 11.820 -4.832 120 HB3 HIS 20 1HB HIS 20 -3.135 10.280 -5.348 121 HD1 HIS 20 1HD HIS 20 -3.068 10.478 -7.880 122 HD2 HIS 20 2HD HIS 20 -6.692 11.722 -6.267 123 HE1 HIS 20 1HE HIS 20 -4.563 10.980 -9.841 124 H LYS 21 H LYS 21 -7.163 9.183 -5.028 125 HA LYS 21 HA LYS 21 -8.005 7.308 -5.932 126 HB2 LYS 21 2HB LYS 21 -5.129 6.475 -6.390 127 HB3 LYS 21 1HB LYS 21 -6.525 5.570 -6.953 128 HG2 LYS 21 2HG LYS 21 -5.831 8.384 -7.782 129 HG3 LYS 21 1HG LYS 21 -5.491 6.937 -8.729 130 HD2 LYS 21 2HD LYS 21 -7.939 6.454 -8.741 131 HD3 LYS 21 1HD LYS 21 -8.203 7.992 -7.927 132 HE2 LYS 21 2HE LYS 21 -7.251 9.198 -9.794 133 HE3 LYS 21 1HE LYS 21 -6.844 7.679 -10.592 134 HZ1 LYS 21 3HZ LYS 21 -9.580 8.614 -9.974 135 HZ2 LYS 21 1HZ LYS 21 -9.183 7.174 -10.760 136 HZ3 LYS 21 2HZ LYS 21 -8.846 8.663 -11.496 137 H TYR 22 H TYR 22 -7.088 7.723 -3.168 138 HA TYR 22 HA TYR 22 -7.460 4.951 -2.305 139 HB2 TYR 22 2HB TYR 22 -5.825 6.975 -0.746 140 HB3 TYR 22 1HB TYR 22 -5.931 5.239 -0.461 141 HD1 TYR 22 1HD TYR 22 -5.438 4.080 -3.057 142 HD2 TYR 22 2HD TYR 22 -3.612 7.485 -1.278 143 HE1 TYR 22 1HE TYR 22 -3.521 3.792 -4.502 144 HE2 TYR 22 2HE TYR 22 -1.692 7.211 -2.748 145 HH TYR 22 HH TYR 22 -0.597 5.348 -3.936 146 HA PRO 23 HA PRO 23 -10.920 7.677 -1.004 147 HB2 PRO 23 2HB PRO 23 -12.781 5.681 -0.876 148 HB3 PRO 23 1HB PRO 23 -12.289 6.462 -2.385 149 HG2 PRO 23 2HG PRO 23 -11.364 3.868 -1.251 150 HG3 PRO 23 1HG PRO 23 -11.872 4.253 -2.904 151 HD2 PRO 23 2HD PRO 23 -9.288 4.107 -2.220 152 HD3 PRO 23 1HD PRO 23 -9.861 5.285 -3.416 153 H PHE 24 H PHE 24 -9.410 5.082 0.480 154 HA PHE 24 HA PHE 24 -10.882 5.398 2.965 155 HB2 PHE 24 2HB PHE 24 -9.441 3.273 3.522 156 HB3 PHE 24 1HB PHE 24 -10.899 3.136 2.541 157 HD1 PHE 24 1HD PHE 24 -7.215 3.110 2.491 158 HD2 PHE 24 2HD PHE 24 -10.775 2.556 0.252 159 HE1 PHE 24 1HE PHE 24 -5.911 2.103 0.667 160 HE2 PHE 24 2HE PHE 24 -9.521 1.584 -1.567 161 HZ PHE 24 HZ PHE 24 -7.051 1.328 -1.381 162 H CYS 25 H CYS 25 -8.287 6.818 1.622 163 HA CYS 25 HA CYS 25 -6.772 6.783 4.132 164 HB2 CYS 25 2HB CYS 25 -5.717 7.223 1.343 165 HB3 CYS 25 1HB CYS 25 -4.770 7.311 2.822 166 H HIS 26 H HIS 26 -6.962 8.564 5.198 167 HA HIS 26 HA HIS 26 -7.264 11.093 3.744 168 HB2 HIS 26 2HB HIS 26 -7.844 10.467 6.662 169 HB3 HIS 26 1HB HIS 26 -8.089 12.019 5.881 170 HD1 HIS 26 1HD HIS 26 -10.371 12.398 4.876 171 HD2 HIS 26 2HD HIS 26 -9.614 8.402 5.693 172 HE1 HIS 26 1HE HIS 26 -12.559 11.193 4.516 173 H CYS 27 H CYS 27 -5.204 11.704 3.396 174 HA CYS 27 HA CYS 27 -3.247 11.273 5.527 175 HB2 CYS 27 2HB CYS 27 -2.759 12.108 2.663 176 HB3 CYS 27 1HB CYS 27 -1.586 11.462 3.804 177 H ARG 28 H ARG 28 -2.091 13.028 6.373 178 HA ARG 28 HA ARG 28 -3.438 15.542 6.352 179 HB2 ARG 28 2HB ARG 28 -0.755 14.789 7.542 180 HB3 ARG 28 1HB ARG 28 -1.574 16.314 7.821 181 HG2 ARG 28 2HG ARG 28 -2.607 13.599 8.598 182 HG3 ARG 28 1HG ARG 28 -1.818 14.741 9.684 183 HD2 ARG 28 2HD ARG 28 -3.622 16.358 9.280 184 HD3 ARG 28 1HD ARG 28 -4.411 15.209 8.201 185 HE ARG 28 HE ARG 28 -3.953 13.993 10.673 186 HH11 ARG 28 1HH1 ARG 28 -6.082 16.437 9.226 187 HH12 ARG 28 2HH1 ARG 28 -7.327 16.206 10.366 188 HH21 ARG 28 1HH2 ARG 28 -5.689 13.704 12.220 189 HH22 ARG 28 2HH2 ARG 28 -7.096 14.648 12.091 190 HN1 NH2 29 1H ARG 28 0.044 15.414 5.995 191 HN2 NH2 29 2H ARG 28 0.112 16.379 4.563 Start of MODEL 8 1 H1 HIS 1 1HT HIS 1 15.599 1.263 -3.166 2 H2 HIS 1 2HT HIS 1 16.280 -0.259 -3.308 3 H3 HIS 1 3HT HIS 1 16.810 0.772 -2.104 4 HA HIS 1 HA HIS 1 15.402 -0.959 -1.224 5 HB2 HIS 1 2HB HIS 1 14.114 1.790 -1.182 6 HB3 HIS 1 1HB HIS 1 13.629 0.463 -0.141 7 HD1 HIS 1 1HD HIS 1 14.985 0.128 1.997 8 HD2 HIS 1 2HD HIS 1 16.670 2.901 -0.601 9 HE1 HIS 1 1HE HIS 1 16.849 1.237 3.272 10 H GLY 2 H GLY 2 13.058 1.221 -2.772 11 HA2 GLY 2 2HA GLY 2 11.399 0.801 -4.267 12 HA3 GLY 2 1HA GLY 2 12.115 -0.775 -4.558 13 H GLU 3 H GLU 3 9.721 -1.141 -4.683 14 HA GLU 3 HA GLU 3 8.336 -1.374 -2.168 15 HB2 GLU 3 2HB GLU 3 7.086 -0.774 -4.184 16 HB3 GLU 3 1HB GLU 3 7.578 -2.273 -4.956 17 HG2 GLU 3 2HG GLU 3 5.274 -2.361 -4.140 18 HG3 GLU 3 1HG GLU 3 6.301 -3.559 -3.355 19 H GLY 4 H GLY 4 8.458 -3.045 -0.887 20 HA2 GLY 4 2HA GLY 4 8.775 -5.707 -1.972 21 HA3 GLY 4 1HA GLY 4 10.097 -5.142 -0.957 22 H THR 5 H THR 5 6.803 -4.106 -0.350 23 HA THR 5 HA THR 5 6.594 -6.170 1.666 24 HB THR 5 HB THR 5 6.296 -3.231 2.305 25 HG1 THR 5 1HG THR 5 8.399 -4.922 2.288 26 HG21 THR 5 3HG2 THR 5 6.094 -5.704 4.024 27 HG22 THR 5 1HG2 THR 5 4.757 -4.674 3.521 28 HG23 THR 5 2HG2 THR 5 5.994 -4.036 4.612 29 H PHE 6 H PHE 6 4.886 -3.243 0.422 30 HA PHE 6 HA PHE 6 2.508 -4.678 -0.148 31 HB2 PHE 6 2HB PHE 6 2.779 -4.403 2.505 32 HB3 PHE 6 1HB PHE 6 2.165 -2.798 2.144 33 HD1 PHE 6 2HD PHE 6 1.443 -6.342 2.201 34 HD2 PHE 6 1HD PHE 6 -0.138 -2.488 1.476 35 HE1 PHE 6 2HE PHE 6 -0.827 -7.271 2.294 36 HE2 PHE 6 1HE PHE 6 -2.416 -3.395 1.569 37 HZ PHE 6 HZ PHE 6 -2.764 -5.796 1.977 38 H THR 7 H THR 7 1.809 -3.441 -1.797 39 HA THR 7 HA THR 7 2.733 -0.690 -1.942 40 HB THR 7 HB THR 7 3.191 -2.279 -3.815 41 HG1 THR 7 1HG THR 7 3.105 -0.042 -4.214 42 HG21 THR 7 3HG2 THR 7 0.217 -2.105 -4.302 43 HG22 THR 7 1HG2 THR 7 1.088 -3.543 -3.777 44 HG23 THR 7 2HG2 THR 7 1.392 -2.867 -5.373 45 H SER 8 H SER 8 -0.117 -2.416 -1.214 46 HA SER 8 HA SER 8 -1.788 -0.125 -1.885 47 HB2 SER 8 2HB SER 8 -2.466 -3.017 -1.385 48 HB3 SER 8 1HB SER 8 -3.630 -1.750 -1.768 49 HG SER 8 HG SER 8 -2.100 -1.392 -3.607 50 H ASP 9 H ASP 9 -0.088 -0.349 0.612 51 HA ASP 9 HA ASP 9 -2.116 -0.775 2.664 52 HB2 ASP 9 2HB ASP 9 0.274 -1.447 3.194 53 HB3 ASP 9 1HB ASP 9 0.648 0.289 3.096 54 H CYS 10 H CYS 10 -3.420 0.729 3.256 55 HA CYS 10 HA CYS 10 -3.460 3.285 2.219 56 HB2 CYS 10 2HB CYS 10 -5.430 2.150 3.091 57 HB3 CYS 10 1HB CYS 10 -4.784 2.252 4.722 58 H SER 11 H SER 11 -2.071 2.133 5.273 59 HA SER 11 HA SER 11 -1.618 4.720 6.254 60 HB2 SER 11 2HB SER 11 -1.777 2.769 7.762 61 HB3 SER 11 1HB SER 11 -0.307 2.108 7.055 62 HG SER 11 HG SER 11 0.859 3.694 7.942 63 H LYS 12 H LYS 12 0.228 2.478 4.345 64 HA LYS 12 HA LYS 12 2.645 3.942 4.344 65 HB2 LYS 12 2HB LYS 12 2.516 1.577 3.630 66 HB3 LYS 12 1HB LYS 12 1.535 2.103 2.255 67 HG2 LYS 12 2HG LYS 12 3.351 3.324 1.327 68 HG3 LYS 12 1HG LYS 12 4.352 2.993 2.739 69 HD2 LYS 12 2HD LYS 12 4.342 0.634 2.228 70 HD3 LYS 12 1HD LYS 12 3.253 0.912 0.866 71 HE2 LYS 12 2HE LYS 12 4.880 2.209 -0.264 72 HE3 LYS 12 1HE LYS 12 5.954 2.193 1.131 73 HZ1 LYS 12 3HZ LYS 12 6.167 -0.218 0.838 74 HZ2 LYS 12 1HZ LYS 12 6.705 0.639 -0.489 75 HZ3 LYS 12 2HZ LYS 12 5.246 -0.156 -0.583 76 H GLN 13 H GLN 13 -0.226 3.976 2.274 77 HA GLN 13 HA GLN 13 0.720 5.701 0.328 78 HB2 GLN 13 2HB GLN 13 -2.129 5.724 1.336 79 HB3 GLN 13 1HB GLN 13 -1.566 6.110 -0.278 80 HG2 GLN 13 2HG GLN 13 -1.649 3.390 1.014 81 HG3 GLN 13 1HG GLN 13 -2.714 3.988 -0.244 82 HE21 GLN 13 1HE2 GLN 13 -2.231 2.285 -1.558 83 HE22 GLN 13 2HE2 GLN 13 -0.701 2.093 -2.340 84 H CYS 14 H CYS 14 -0.857 6.257 3.411 85 HA CYS 14 HA CYS 14 -0.962 9.064 3.324 86 HB2 CYS 14 2HB CYS 14 -0.923 7.163 5.664 87 HB3 CYS 14 1HB CYS 14 -1.270 8.884 5.786 88 H GLU 15 H GLU 15 1.478 6.802 4.523 89 HA GLU 15 HA GLU 15 3.163 8.681 5.724 90 HB2 GLU 15 2HB GLU 15 3.161 6.210 6.063 91 HB3 GLU 15 1HB GLU 15 3.872 6.038 4.466 92 HG2 GLU 15 2HG GLU 15 5.563 5.866 6.133 93 HG3 GLU 15 1HG GLU 15 5.786 7.348 5.203 94 H GLU 16 H GLU 16 2.873 7.470 2.462 95 HA GLU 16 HA GLU 16 5.158 8.945 1.503 96 HB2 GLU 16 2HB GLU 16 3.103 7.205 0.191 97 HB3 GLU 16 1HB GLU 16 4.254 8.141 -0.756 98 HG2 GLU 16 2HG GLU 16 5.020 6.166 1.371 99 HG3 GLU 16 1HG GLU 16 4.942 5.801 -0.356 100 H GLY 17 H GLY 17 1.982 9.648 2.157 101 HA2 GLY 17 2HA GLY 17 0.860 11.643 1.999 102 HA3 GLY 17 1HA GLY 17 2.280 12.327 1.224 103 H ILE 18 H ILE 18 0.598 9.503 0.094 104 HA ILE 18 HA ILE 18 0.281 10.818 -2.464 105 HB ILE 18 HB ILE 18 -0.674 8.021 -1.761 106 HG12 ILE 18 2HG1 ILE 18 1.996 8.843 -2.926 107 HG13 ILE 18 1HG1 ILE 18 1.751 8.282 -1.276 108 HG21 ILE 18 1HG2 ILE 18 -0.430 7.662 -4.204 109 HG22 ILE 18 2HG2 ILE 18 0.034 9.351 -4.393 110 HG23 ILE 18 3HG2 ILE 18 -1.587 8.940 -3.840 111 HD11 ILE 18 3HD1 ILE 18 2.632 6.509 -2.696 112 HD12 ILE 18 1HD1 ILE 18 1.249 6.693 -3.779 113 HD13 ILE 18 2HD1 ILE 18 1.003 6.120 -2.132 114 H GLY 19 H GLY 19 -2.052 8.739 -0.766 115 HA2 GLY 19 2HA GLY 19 -4.275 9.055 -0.211 116 HA3 GLY 19 1HA GLY 19 -4.033 10.776 -0.451 117 H HIS 20 H HIS 20 -3.025 9.659 -3.229 118 HA HIS 20 HA HIS 20 -5.395 10.440 -4.610 119 HB2 HIS 20 2HB HIS 20 -3.107 11.065 -5.365 120 HB3 HIS 20 1HB HIS 20 -2.790 9.367 -5.695 121 HD1 HIS 20 1HD HIS 20 -2.774 9.126 -8.205 122 HD2 HIS 20 2HD HIS 20 -5.799 11.632 -6.855 123 HE1 HIS 20 1HE HIS 20 -4.110 9.773 -10.241 124 H LYS 21 H LYS 21 -6.994 9.159 -5.237 125 HA LYS 21 HA LYS 21 -8.225 7.385 -5.839 126 HB2 LYS 21 2HB LYS 21 -5.610 6.010 -6.475 127 HB3 LYS 21 1HB LYS 21 -7.208 5.454 -6.951 128 HG2 LYS 21 2HG LYS 21 -7.504 7.470 -8.306 129 HG3 LYS 21 1HG LYS 21 -5.894 8.015 -7.835 130 HD2 LYS 21 2HD LYS 21 -5.729 7.023 -10.013 131 HD3 LYS 21 1HD LYS 21 -4.969 5.937 -8.857 132 HE2 LYS 21 2HE LYS 21 -6.301 4.659 -10.411 133 HE3 LYS 21 1HE LYS 21 -7.034 4.573 -8.817 134 HZ1 LYS 21 3HZ LYS 21 -8.652 6.265 -9.535 135 HZ2 LYS 21 1HZ LYS 21 -8.683 4.929 -10.557 136 HZ3 LYS 21 2HZ LYS 21 -7.914 6.335 -11.041 137 H TYR 22 H TYR 22 -7.039 7.742 -3.151 138 HA TYR 22 HA TYR 22 -7.667 5.049 -2.215 139 HB2 TYR 22 2HB TYR 22 -5.756 6.945 -0.797 140 HB3 TYR 22 1HB TYR 22 -6.066 5.261 -0.396 141 HD1 TYR 22 2HD TYR 22 -5.898 4.006 -3.058 142 HD2 TYR 22 1HD TYR 22 -3.465 7.007 -1.320 143 HE1 TYR 22 2HE TYR 22 -4.123 3.390 -4.557 144 HE2 TYR 22 1HE TYR 22 -1.644 6.415 -2.851 145 HH TYR 22 HH TYR 22 -0.907 4.387 -4.160 146 HA PRO 23 HA PRO 23 -10.843 8.051 -1.067 147 HB2 PRO 23 2HB PRO 23 -12.845 6.217 -0.725 148 HB3 PRO 23 1HB PRO 23 -12.314 6.842 -2.296 149 HG2 PRO 23 2HG PRO 23 -11.584 4.275 -0.967 150 HG3 PRO 23 1HG PRO 23 -12.043 4.581 -2.653 151 HD2 PRO 23 2HD PRO 23 -9.500 4.276 -1.872 152 HD3 PRO 23 1HD PRO 23 -9.951 5.358 -3.206 153 H PHE 24 H PHE 24 -9.748 5.376 0.739 154 HA PHE 24 HA PHE 24 -11.050 6.348 3.158 155 HB2 PHE 24 2HB PHE 24 -10.148 4.052 4.034 156 HB3 PHE 24 1HB PHE 24 -11.580 4.107 3.013 157 HD1 PHE 24 1HD PHE 24 -7.964 3.333 3.061 158 HD2 PHE 24 2HD PHE 24 -11.604 3.167 0.873 159 HE1 PHE 24 1HE PHE 24 -6.918 1.830 1.422 160 HE2 PHE 24 2HE PHE 24 -10.585 1.698 -0.757 161 HZ PHE 24 HZ PHE 24 -8.226 1.002 -0.496 162 H CYS 25 H CYS 25 -8.405 7.198 1.704 163 HA CYS 25 HA CYS 25 -6.795 7.063 4.152 164 HB2 CYS 25 2HB CYS 25 -5.730 7.352 1.344 165 HB3 CYS 25 1HB CYS 25 -4.785 7.181 2.816 166 H HIS 26 H HIS 26 -8.062 8.986 4.754 167 HA HIS 26 HA HIS 26 -7.114 11.386 3.403 168 HB2 HIS 26 2HB HIS 26 -9.241 11.005 5.531 169 HB3 HIS 26 1HB HIS 26 -8.684 12.582 4.996 170 HD1 HIS 26 1HD HIS 26 -11.004 9.846 4.096 171 HD2 HIS 26 2HD HIS 26 -9.348 13.215 2.312 172 HE1 HIS 26 1HE HIS 26 -12.415 10.315 2.062 173 H CYS 27 H CYS 27 -5.156 11.809 4.023 174 HA CYS 27 HA CYS 27 -4.550 11.787 6.867 175 HB2 CYS 27 2HB CYS 27 -2.900 10.532 4.677 176 HB3 CYS 27 1HB CYS 27 -2.398 10.678 6.355 177 H ARG 28 H ARG 28 -2.479 12.970 7.255 178 HA ARG 28 HA ARG 28 -2.411 15.254 5.453 179 HB2 ARG 28 2HB ARG 28 -1.654 16.578 7.454 180 HB3 ARG 28 1HB ARG 28 -3.296 15.965 7.535 181 HG2 ARG 28 2HG ARG 28 -2.487 14.119 8.982 182 HG3 ARG 28 1HG ARG 28 -0.883 14.855 8.956 183 HD2 ARG 28 2HD ARG 28 -1.818 16.895 9.927 184 HD3 ARG 28 1HD ARG 28 -3.410 16.137 9.970 185 HE ARG 28 HE ARG 28 -1.375 14.655 11.335 186 HH11 ARG 28 1HH1 ARG 28 -3.912 17.116 11.669 187 HH12 ARG 28 2HH1 ARG 28 -3.944 17.058 13.360 188 HH21 ARG 28 1HH2 ARG 28 -1.413 14.588 13.690 189 HH22 ARG 28 2HH2 ARG 28 -2.477 15.604 14.541 190 HN1 NH2 29 1H ARG 28 -0.826 14.836 4.119 191 HN2 NH2 29 2H ARG 28 0.813 14.499 4.562 Start of MODEL 9 1 H1 HIS 1 1HT HIS 1 13.139 -3.015 -0.463 2 H2 HIS 1 2HT HIS 1 13.836 -1.566 -0.086 3 H3 HIS 1 3HT HIS 1 12.302 -1.963 0.529 4 HA HIS 1 HA HIS 1 14.851 -3.355 1.128 5 HB2 HIS 1 2HB HIS 1 13.113 -1.616 2.907 6 HB3 HIS 1 1HB HIS 1 14.419 -2.620 3.500 7 HD1 HIS 1 1HD HIS 1 16.724 -1.523 3.548 8 HD2 HIS 1 2HD HIS 1 13.981 0.512 1.173 9 HE1 HIS 1 1HE HIS 1 17.846 0.620 2.865 10 H GLY 2 H GLY 2 11.498 -3.083 2.393 11 HA2 GLY 2 2HA GLY 2 11.661 -5.945 2.999 12 HA3 GLY 2 1HA GLY 2 10.638 -4.782 3.822 13 H GLU 3 H GLU 3 11.152 -6.427 0.738 14 HA GLU 3 HA GLU 3 9.785 -7.387 -0.726 15 HB2 GLU 3 2HB GLU 3 8.610 -8.254 1.287 16 HB3 GLU 3 1HB GLU 3 7.580 -6.836 1.273 17 HG2 GLU 3 2HG GLU 3 6.681 -7.545 -0.904 18 HG3 GLU 3 1HG GLU 3 7.699 -8.978 -0.834 19 H GLY 4 H GLY 4 8.263 -6.904 -2.424 20 HA2 GLY 4 2HA GLY 4 7.404 -4.097 -2.510 21 HA3 GLY 4 1HA GLY 4 8.387 -4.747 -3.815 22 H THR 5 H THR 5 5.644 -6.038 -1.983 23 HA THR 5 HA THR 5 4.423 -6.667 -4.570 24 HB THR 5 HB THR 5 3.857 -7.954 -1.889 25 HG1 THR 5 1HG THR 5 5.173 -9.621 -2.615 26 HG21 THR 5 3HG2 THR 5 2.028 -8.116 -3.511 27 HG22 THR 5 1HG2 THR 5 2.778 -9.692 -3.265 28 HG23 THR 5 2HG2 THR 5 3.138 -8.759 -4.722 29 H PHE 6 H PHE 6 3.428 -6.003 -1.218 30 HA PHE 6 HA PHE 6 0.945 -4.925 -2.236 31 HB2 PHE 6 2HB PHE 6 1.176 -6.727 -0.388 32 HB3 PHE 6 1HB PHE 6 1.630 -5.378 0.645 33 HD1 PHE 6 1HD PHE 6 -1.020 -6.888 -1.322 34 HD2 PHE 6 2HD PHE 6 -0.015 -3.734 1.343 35 HE1 PHE 6 1HE PHE 6 -3.367 -6.440 -1.004 36 HE2 PHE 6 2HE PHE 6 -2.376 -3.263 1.685 37 HZ PHE 6 HZ PHE 6 -4.093 -4.616 0.521 38 H THR 7 H THR 7 0.615 -2.856 -2.223 39 HA THR 7 HA THR 7 2.086 -1.110 -0.400 40 HB THR 7 HB THR 7 3.274 -1.153 -2.504 41 HG1 THR 7 1HG THR 7 1.792 1.266 -2.314 42 HG21 THR 7 3HG2 THR 7 1.489 -1.773 -3.985 43 HG22 THR 7 1HG2 THR 7 2.222 -0.277 -4.586 44 HG23 THR 7 2HG2 THR 7 0.679 -0.241 -3.710 45 H SER 8 H SER 8 -0.645 -2.271 -1.121 46 HA SER 8 HA SER 8 -2.242 0.068 -1.596 47 HB2 SER 8 2HB SER 8 -2.884 -2.197 -2.485 48 HB3 SER 8 1HB SER 8 -3.173 -2.723 -0.831 49 HG SER 8 HG SER 8 -4.495 -0.685 -2.262 50 H ASP 9 H ASP 9 -0.619 -0.959 0.965 51 HA ASP 9 HA ASP 9 -2.272 -0.745 3.216 52 HB2 ASP 9 2HB ASP 9 0.608 0.132 2.924 53 HB3 ASP 9 1HB ASP 9 -0.215 -0.157 4.451 54 H CYS 10 H CYS 10 -3.377 0.896 3.893 55 HA CYS 10 HA CYS 10 -3.536 3.301 2.477 56 HB2 CYS 10 2HB CYS 10 -5.390 2.200 3.759 57 HB3 CYS 10 1HB CYS 10 -4.608 2.737 5.242 58 H SER 11 H SER 11 -2.147 2.536 5.658 59 HA SER 11 HA SER 11 -1.399 5.159 6.279 60 HB2 SER 11 2HB SER 11 -0.256 2.542 7.265 61 HB3 SER 11 1HB SER 11 -0.006 4.119 8.023 62 HG SER 11 HG SER 11 -2.037 4.195 8.645 63 H LYS 12 H LYS 12 0.114 2.729 4.298 64 HA LYS 12 HA LYS 12 2.743 3.834 4.255 65 HB2 LYS 12 2HB LYS 12 2.258 1.535 3.508 66 HB3 LYS 12 1HB LYS 12 1.281 2.194 2.200 67 HG2 LYS 12 2HG LYS 12 3.215 3.200 1.199 68 HG3 LYS 12 1HG LYS 12 4.223 2.653 2.540 69 HD2 LYS 12 2HD LYS 12 3.670 0.333 1.974 70 HD3 LYS 12 1HD LYS 12 2.725 0.913 0.599 71 HE2 LYS 12 2HE LYS 12 5.553 1.639 1.028 72 HE3 LYS 12 1HE LYS 12 5.110 0.155 0.142 73 HZ1 LYS 12 3HZ LYS 12 5.564 1.971 -1.369 74 HZ2 LYS 12 1HZ LYS 12 4.435 2.991 -0.646 75 HZ3 LYS 12 2HZ LYS 12 3.951 1.596 -1.459 76 H GLN 13 H GLN 13 -0.007 3.980 2.048 77 HA GLN 13 HA GLN 13 1.003 5.849 0.295 78 HB2 GLN 13 2HB GLN 13 -1.877 5.365 1.054 79 HB3 GLN 13 1HB GLN 13 -1.319 6.141 -0.424 80 HG2 GLN 13 2HG GLN 13 -0.884 3.271 0.393 81 HG3 GLN 13 1HG GLN 13 -1.910 3.865 -0.911 82 HE21 GLN 13 1HE2 GLN 13 1.354 3.304 0.118 83 HE22 GLN 13 2HE2 GLN 13 2.080 3.520 -1.435 84 H CYS 14 H CYS 14 -0.623 6.249 3.373 85 HA CYS 14 HA CYS 14 -0.922 9.044 3.183 86 HB2 CYS 14 2HB CYS 14 -0.885 7.201 5.567 87 HB3 CYS 14 1HB CYS 14 -1.218 8.925 5.690 88 H GLU 15 H GLU 15 1.735 7.001 4.413 89 HA GLU 15 HA GLU 15 3.234 9.219 5.386 90 HB2 GLU 15 2HB GLU 15 4.186 6.489 4.539 91 HB3 GLU 15 1HB GLU 15 5.169 7.686 5.362 92 HG2 GLU 15 2HG GLU 15 3.581 7.586 7.257 93 HG3 GLU 15 1HG GLU 15 2.760 6.260 6.428 94 H GLU 16 H GLU 16 3.027 7.548 2.326 95 HA GLU 16 HA GLU 16 5.195 9.002 1.157 96 HB2 GLU 16 2HB GLU 16 2.987 7.432 -0.176 97 HB3 GLU 16 1HB GLU 16 4.406 8.066 -0.999 98 HG2 GLU 16 2HG GLU 16 5.782 6.661 0.574 99 HG3 GLU 16 1HG GLU 16 4.272 5.920 1.090 100 H GLY 17 H GLY 17 1.999 9.728 1.858 101 HA2 GLY 17 2HA GLY 17 0.866 11.723 1.645 102 HA3 GLY 17 1HA GLY 17 2.270 12.378 0.808 103 H ILE 18 H ILE 18 0.434 9.532 -0.023 104 HA ILE 18 HA ILE 18 0.008 10.723 -2.636 105 HB ILE 18 HB ILE 18 -0.571 7.849 -1.814 106 HG12 ILE 18 2HG1 ILE 18 1.809 8.988 -3.272 107 HG13 ILE 18 1HG1 ILE 18 1.808 8.402 -1.604 108 HG21 ILE 18 1HG2 ILE 18 -0.402 9.207 -4.511 109 HG22 ILE 18 2HG2 ILE 18 -1.835 8.466 -3.783 110 HG23 ILE 18 3HG2 ILE 18 -0.480 7.465 -4.283 111 HD11 ILE 18 3HD1 ILE 18 2.774 6.779 -3.129 112 HD12 ILE 18 1HD1 ILE 18 1.279 6.785 -4.070 113 HD13 ILE 18 2HD1 ILE 18 1.271 6.174 -2.418 114 H GLY 19 H GLY 19 -2.112 8.413 -0.981 115 HA2 GLY 19 2HA GLY 19 -4.352 8.554 -0.418 116 HA3 GLY 19 1HA GLY 19 -4.199 10.300 -0.510 117 H HIS 20 H HIS 20 -3.074 9.522 -3.321 118 HA HIS 20 HA HIS 20 -5.386 10.253 -4.784 119 HB2 HIS 20 2HB HIS 20 -3.041 10.964 -5.321 120 HB3 HIS 20 1HB HIS 20 -2.695 9.294 -5.742 121 HD1 HIS 20 1HD HIS 20 -4.502 12.353 -7.016 122 HD2 HIS 20 2HD HIS 20 -3.576 8.487 -8.243 123 HE1 HIS 20 1HE HIS 20 -5.044 12.253 -9.470 124 H LYS 21 H LYS 21 -6.887 8.936 -5.392 125 HA LYS 21 HA LYS 21 -8.036 7.154 -6.183 126 HB2 LYS 21 2HB LYS 21 -5.355 5.778 -6.502 127 HB3 LYS 21 1HB LYS 21 -6.892 5.095 -7.009 128 HG2 LYS 21 2HG LYS 21 -7.172 6.903 -8.623 129 HG3 LYS 21 1HG LYS 21 -5.663 7.632 -8.078 130 HD2 LYS 21 2HD LYS 21 -5.246 6.415 -10.118 131 HD3 LYS 21 1HD LYS 21 -4.462 5.579 -8.788 132 HE2 LYS 21 2HE LYS 21 -5.521 3.959 -10.238 133 HE3 LYS 21 1HE LYS 21 -6.369 3.986 -8.698 134 HZ1 LYS 21 3HZ LYS 21 -8.073 5.414 -9.756 135 HZ2 LYS 21 1HZ LYS 21 -7.930 3.926 -10.525 136 HZ3 LYS 21 2HZ LYS 21 -7.256 5.295 -11.217 137 H TYR 22 H TYR 22 -6.910 7.627 -3.400 138 HA TYR 22 HA TYR 22 -7.821 5.048 -2.344 139 HB2 TYR 22 2HB TYR 22 -5.766 6.795 -0.956 140 HB3 TYR 22 1HB TYR 22 -6.200 5.135 -0.553 141 HD1 TYR 22 1HD TYR 22 -6.046 3.767 -3.083 142 HD2 TYR 22 2HD TYR 22 -3.505 6.812 -1.567 143 HE1 TYR 22 1HE TYR 22 -4.284 3.018 -4.556 144 HE2 TYR 22 2HE TYR 22 -1.742 6.107 -3.079 145 HH TYR 22 HH TYR 22 -2.349 3.858 -5.595 146 HA PRO 23 HA PRO 23 -10.651 8.455 -1.081 147 HB2 PRO 23 2HB PRO 23 -12.862 6.867 -0.867 148 HB3 PRO 23 1HB PRO 23 -12.232 7.495 -2.404 149 HG2 PRO 23 2HG PRO 23 -11.811 4.801 -1.198 150 HG3 PRO 23 1HG PRO 23 -12.301 5.230 -2.847 151 HD2 PRO 23 2HD PRO 23 -9.778 4.615 -2.255 152 HD3 PRO 23 1HD PRO 23 -10.161 5.867 -3.455 153 H PHE 24 H PHE 24 -9.737 5.583 0.427 154 HA PHE 24 HA PHE 24 -10.960 6.258 2.971 155 HB2 PHE 24 2HB PHE 24 -9.912 3.927 3.560 156 HB3 PHE 24 1HB PHE 24 -11.370 4.009 2.579 157 HD1 PHE 24 2HD PHE 24 -7.749 3.330 2.538 158 HD2 PHE 24 1HD PHE 24 -11.343 3.430 0.277 159 HE1 PHE 24 2HE PHE 24 -6.641 2.109 0.719 160 HE2 PHE 24 1HE PHE 24 -10.274 2.251 -1.538 161 HZ PHE 24 HZ PHE 24 -7.886 1.554 -1.335 162 H CYS 25 H CYS 25 -8.241 7.141 1.435 163 HA CYS 25 HA CYS 25 -6.668 7.016 3.893 164 HB2 CYS 25 2HB CYS 25 -5.626 7.124 1.069 165 HB3 CYS 25 1HB CYS 25 -4.636 7.184 2.521 166 H HIS 26 H HIS 26 -7.831 8.872 4.490 167 HA HIS 26 HA HIS 26 -6.642 11.274 3.340 168 HB2 HIS 26 2HB HIS 26 -9.177 10.954 4.980 169 HB3 HIS 26 1HB HIS 26 -8.456 12.522 4.627 170 HD1 HIS 26 1HD HIS 26 -10.984 10.296 3.349 171 HD2 HIS 26 2HD HIS 26 -8.192 12.890 1.685 172 HE1 HIS 26 1HE HIS 26 -11.761 10.735 1.005 173 H CYS 27 H CYS 27 -4.907 11.866 4.386 174 HA CYS 27 HA CYS 27 -4.772 11.405 7.269 175 HB2 CYS 27 2HB CYS 27 -2.723 10.476 5.267 176 HB3 CYS 27 1HB CYS 27 -2.543 10.396 7.011 177 H ARG 28 H ARG 28 -3.152 12.611 8.299 178 HA ARG 28 HA ARG 28 -2.617 15.128 7.133 179 HB2 ARG 28 2HB ARG 28 -1.210 15.498 9.265 180 HB3 ARG 28 1HB ARG 28 -2.940 15.279 9.441 181 HG2 ARG 28 2HG ARG 28 -2.621 13.005 10.162 182 HG3 ARG 28 1HG ARG 28 -0.884 13.117 9.884 183 HD2 ARG 28 2HD ARG 28 -1.528 13.348 12.266 184 HD3 ARG 28 1HD ARG 28 -0.671 14.753 11.646 185 HE ARG 28 HE ARG 28 -2.605 16.004 11.773 186 HH11 ARG 28 1HH1 ARG 28 -3.315 12.648 12.724 187 HH12 ARG 28 2HH1 ARG 28 -4.714 13.043 13.585 188 HH21 ARG 28 1HH2 ARG 28 -4.559 16.548 13.026 189 HH22 ARG 28 2HH2 ARG 28 -5.428 15.267 13.754 190 HN1 NH2 29 1H ARG 28 -0.309 12.652 8.234 191 HN2 NH2 29 2H ARG 28 0.898 13.085 7.084 Start of MODEL 10 1 H1 HIS 1 1HT HIS 1 9.634 -7.763 -2.031 2 H2 HIS 1 2HT HIS 1 10.778 -7.926 -0.807 3 H3 HIS 1 3HT HIS 1 10.328 -6.397 -1.331 4 HA HIS 1 HA HIS 1 9.267 -6.964 0.794 5 HB2 HIS 1 2HB HIS 1 7.269 -6.973 -1.494 6 HB3 HIS 1 1HB HIS 1 6.958 -6.489 0.162 7 HD1 HIS 1 1HD HIS 1 7.944 -5.162 -3.092 8 HD2 HIS 1 2HD HIS 1 8.337 -4.039 0.887 9 HE1 HIS 1 1HE HIS 1 8.484 -2.699 -3.115 10 H GLY 2 H GLY 2 7.977 -8.435 1.984 11 HA2 GLY 2 2HA GLY 2 8.068 -11.141 1.151 12 HA3 GLY 2 1HA GLY 2 7.196 -10.508 2.550 13 H GLU 3 H GLU 3 5.262 -9.119 1.900 14 HA GLU 3 HA GLU 3 3.618 -10.677 0.153 15 HB2 GLU 3 2HB GLU 3 3.022 -8.167 1.721 16 HB3 GLU 3 1HB GLU 3 1.840 -9.034 0.755 17 HG2 GLU 3 2HG GLU 3 3.273 -10.046 3.196 18 HG3 GLU 3 1HG GLU 3 1.572 -9.616 3.062 19 H GLY 4 H GLY 4 4.025 -10.424 -1.923 20 HA2 GLY 4 2HA GLY 4 4.475 -7.744 -3.034 21 HA3 GLY 4 1HA GLY 4 4.673 -9.266 -3.893 22 H THR 5 H THR 5 1.974 -9.702 -2.303 23 HA THR 5 HA THR 5 0.280 -9.463 -4.547 24 HB THR 5 HB THR 5 -0.406 -9.958 -1.652 25 HG1 THR 5 1HG THR 5 0.058 -12.018 -2.021 26 HG21 THR 5 3HG2 THR 5 -1.907 -10.640 -4.199 27 HG22 THR 5 1HG2 THR 5 -2.371 -9.405 -3.029 28 HG23 THR 5 2HG2 THR 5 -2.393 -11.104 -2.568 29 H PHE 6 H PHE 6 0.633 -7.607 -1.509 30 HA PHE 6 HA PHE 6 -1.253 -5.685 -2.611 31 HB2 PHE 6 2HB PHE 6 -2.249 -7.322 -0.952 32 HB3 PHE 6 1HB PHE 6 -1.220 -6.573 0.255 33 HD1 PHE 6 1HD PHE 6 -1.696 -4.296 1.042 34 HD2 PHE 6 2HD PHE 6 -4.126 -6.218 -1.855 35 HE1 PHE 6 1HE PHE 6 -3.476 -2.673 1.464 36 HE2 PHE 6 2HE PHE 6 -5.892 -4.608 -1.470 37 HZ PHE 6 HZ PHE 6 -5.589 -2.814 0.207 38 H THR 7 H THR 7 -0.463 -3.702 -2.495 39 HA THR 7 HA THR 7 1.417 -3.027 -0.347 40 HB THR 7 HB THR 7 2.568 -3.271 -2.555 41 HG1 THR 7 1HG THR 7 3.274 -0.844 -2.465 42 HG21 THR 7 3HG2 THR 7 0.833 -0.922 -3.317 43 HG22 THR 7 1HG2 THR 7 0.767 -2.538 -4.013 44 HG23 THR 7 2HG2 THR 7 2.191 -1.521 -4.273 45 H SER 8 H SER 8 -1.525 -2.531 -1.730 46 HA SER 8 HA SER 8 -1.769 0.293 -1.698 47 HB2 SER 8 2HB SER 8 -3.914 -1.833 -1.733 48 HB3 SER 8 1HB SER 8 -4.104 -0.145 -2.213 49 HG SER 8 HG SER 8 -2.516 -0.537 -3.836 50 H ASP 9 H ASP 9 -0.878 -0.808 0.848 51 HA ASP 9 HA ASP 9 -3.021 -0.777 2.766 52 HB2 ASP 9 2HB ASP 9 -0.733 -1.897 3.101 53 HB3 ASP 9 1HB ASP 9 -0.114 -0.257 3.331 54 H CYS 10 H CYS 10 -3.751 0.937 3.912 55 HA CYS 10 HA CYS 10 -3.540 3.444 2.722 56 HB2 CYS 10 2HB CYS 10 -5.480 2.498 4.062 57 HB3 CYS 10 1HB CYS 10 -4.574 2.955 5.501 58 H SER 11 H SER 11 -1.849 2.035 5.493 59 HA SER 11 HA SER 11 -0.951 4.496 6.492 60 HB2 SER 11 2HB SER 11 0.263 1.761 6.853 61 HB3 SER 11 1HB SER 11 0.522 3.182 7.871 62 HG SER 11 HG SER 11 -1.512 1.395 7.871 63 H LYS 12 H LYS 12 0.169 2.352 4.007 64 HA LYS 12 HA LYS 12 2.767 3.490 3.777 65 HB2 LYS 12 2HB LYS 12 1.163 1.864 1.847 66 HB3 LYS 12 1HB LYS 12 2.805 2.423 1.557 67 HG2 LYS 12 2HG LYS 12 3.493 1.224 3.624 68 HG3 LYS 12 1HG LYS 12 1.869 0.536 3.698 69 HD2 LYS 12 2HD LYS 12 3.326 -1.016 2.631 70 HD3 LYS 12 1HD LYS 12 2.188 -0.338 1.444 71 HE2 LYS 12 2HE LYS 12 3.910 1.163 0.598 72 HE3 LYS 12 1HE LYS 12 5.036 0.607 1.837 73 HZ1 LYS 12 3HZ LYS 12 3.949 -0.996 -0.425 74 HZ2 LYS 12 1HZ LYS 12 4.989 -1.572 0.786 75 HZ3 LYS 12 2HZ LYS 12 5.513 -0.383 -0.251 76 H GLN 13 H GLN 13 -0.370 4.026 2.288 77 HA GLN 13 HA GLN 13 0.533 5.709 0.222 78 HB2 GLN 13 2HB GLN 13 -2.212 5.659 1.471 79 HB3 GLN 13 1HB GLN 13 -1.795 6.168 -0.170 80 HG2 GLN 13 2HG GLN 13 -1.852 3.406 1.006 81 HG3 GLN 13 1HG GLN 13 -2.783 4.041 -0.345 82 HE21 GLN 13 1HE2 GLN 13 -0.978 1.748 -0.028 83 HE22 GLN 13 2HE2 GLN 13 0.174 1.870 -1.311 84 H CYS 14 H CYS 14 -0.702 6.249 3.464 85 HA CYS 14 HA CYS 14 -0.540 9.072 3.253 86 HB2 CYS 14 2HB CYS 14 -0.773 7.279 5.671 87 HB3 CYS 14 1HB CYS 14 -0.939 9.035 5.708 88 H GLU 15 H GLU 15 1.751 6.534 4.114 89 HA GLU 15 HA GLU 15 3.617 8.194 5.443 90 HB2 GLU 15 2HB GLU 15 3.528 5.729 5.628 91 HB3 GLU 15 1HB GLU 15 3.997 5.605 3.945 92 HG2 GLU 15 2HG GLU 15 5.877 5.175 5.296 93 HG3 GLU 15 1HG GLU 15 6.111 6.722 4.484 94 H GLU 16 H GLU 16 3.101 7.222 2.075 95 HA GLU 16 HA GLU 16 5.467 8.648 1.238 96 HB2 GLU 16 2HB GLU 16 3.295 7.433 -0.486 97 HB3 GLU 16 1HB GLU 16 4.851 8.020 -1.057 98 HG2 GLU 16 2HG GLU 16 5.904 6.295 0.450 99 HG3 GLU 16 1HG GLU 16 4.288 5.636 0.678 100 H GLY 17 H GLY 17 2.267 9.364 1.868 101 HA2 GLY 17 2HA GLY 17 1.249 11.433 1.989 102 HA3 GLY 17 1HA GLY 17 2.690 12.141 1.270 103 H ILE 18 H ILE 18 0.610 9.591 0.054 104 HA ILE 18 HA ILE 18 0.389 11.117 -2.427 105 HB ILE 18 HB ILE 18 -0.560 8.274 -1.932 106 HG12 ILE 18 2HG1 ILE 18 2.060 9.198 -3.133 107 HG13 ILE 18 1HG1 ILE 18 1.867 8.486 -1.535 108 HG21 ILE 18 1HG2 ILE 18 0.017 9.815 -4.470 109 HG22 ILE 18 2HG2 ILE 18 -1.576 9.326 -3.890 110 HG23 ILE 18 3HG2 ILE 18 -0.412 8.109 -4.404 111 HD11 ILE 18 3HD1 ILE 18 2.694 6.856 -3.136 112 HD12 ILE 18 1HD1 ILE 18 1.283 7.136 -4.159 113 HD13 ILE 18 2HD1 ILE 18 1.085 6.412 -2.563 114 H GLY 19 H GLY 19 -1.916 8.909 -0.905 115 HA2 GLY 19 2HA GLY 19 -4.087 9.204 -0.176 116 HA3 GLY 19 1HA GLY 19 -3.878 10.934 -0.385 117 H HIS 20 H HIS 20 -2.969 9.981 -3.216 118 HA HIS 20 HA HIS 20 -5.458 10.602 -4.478 119 HB2 HIS 20 2HB HIS 20 -3.336 11.502 -5.338 120 HB3 HIS 20 1HB HIS 20 -2.774 9.856 -5.613 121 HD1 HIS 20 1HD HIS 20 -2.753 9.479 -8.087 122 HD2 HIS 20 2HD HIS 20 -6.090 11.624 -6.858 123 HE1 HIS 20 1HE HIS 20 -4.149 9.815 -10.149 124 H LYS 21 H LYS 21 -6.904 9.185 -5.100 125 HA LYS 21 HA LYS 21 -7.937 7.327 -5.913 126 HB2 LYS 21 2HB LYS 21 -5.167 6.166 -6.352 127 HB3 LYS 21 1HB LYS 21 -6.669 5.461 -6.919 128 HG2 LYS 21 2HG LYS 21 -5.611 8.143 -7.780 129 HG3 LYS 21 1HG LYS 21 -5.387 6.641 -8.667 130 HD2 LYS 21 2HD LYS 21 -8.148 7.610 -7.961 131 HD3 LYS 21 1HD LYS 21 -7.297 8.266 -9.348 132 HE2 LYS 21 2HE LYS 21 -8.792 6.460 -10.029 133 HE3 LYS 21 1HE LYS 21 -7.116 6.030 -10.317 134 HZ1 LYS 21 3HZ LYS 21 -8.645 5.116 -7.945 135 HZ2 LYS 21 1HZ LYS 21 -7.150 4.562 -8.465 136 HZ3 LYS 21 2HZ LYS 21 -8.521 4.226 -9.366 137 H TYR 22 H TYR 22 -6.858 7.747 -3.138 138 HA TYR 22 HA TYR 22 -7.457 5.026 -2.240 139 HB2 TYR 22 2HB TYR 22 -5.601 6.917 -0.768 140 HB3 TYR 22 1HB TYR 22 -5.862 5.204 -0.436 141 HD1 TYR 22 2HD TYR 22 -5.577 3.946 -3.008 142 HD2 TYR 22 1HD TYR 22 -3.413 7.219 -1.411 143 HE1 TYR 22 2HE TYR 22 -3.750 3.454 -4.519 144 HE2 TYR 22 1HE TYR 22 -1.564 6.750 -2.968 145 HH TYR 22 HH TYR 22 -1.886 4.639 -5.560 146 HA PRO 23 HA PRO 23 -10.673 7.981 -0.830 147 HB2 PRO 23 2HB PRO 23 -12.646 6.116 -0.641 148 HB3 PRO 23 1HB PRO 23 -12.104 6.815 -2.186 149 HG2 PRO 23 2HG PRO 23 -11.306 4.231 -0.936 150 HG3 PRO 23 1HG PRO 23 -11.886 4.542 -2.584 151 HD2 PRO 23 2HD PRO 23 -9.300 4.302 -2.055 152 HD3 PRO 23 1HD PRO 23 -9.870 5.496 -3.241 153 H PHE 24 H PHE 24 -9.404 5.203 0.577 154 HA PHE 24 HA PHE 24 -10.713 5.560 3.122 155 HB2 PHE 24 2HB PHE 24 -9.173 3.509 3.671 156 HB3 PHE 24 1HB PHE 24 -10.589 3.287 2.648 157 HD1 PHE 24 2HD PHE 24 -10.362 2.921 0.299 158 HD2 PHE 24 1HD PHE 24 -6.929 3.342 2.743 159 HE1 PHE 24 2HE PHE 24 -9.022 2.093 -1.515 160 HE2 PHE 24 1HE PHE 24 -5.524 2.469 0.920 161 HZ PHE 24 HZ PHE 24 -6.556 1.831 -1.229 162 H CYS 25 H CYS 25 -8.051 6.830 1.573 163 HA CYS 25 HA CYS 25 -6.596 7.065 4.086 164 HB2 CYS 25 2HB CYS 25 -5.577 7.342 1.270 165 HB3 CYS 25 1HB CYS 25 -4.627 7.680 2.712 166 H HIS 26 H HIS 26 -7.669 8.712 4.941 167 HA HIS 26 HA HIS 26 -7.276 11.277 3.594 168 HB2 HIS 26 2HB HIS 26 -9.142 10.447 5.814 169 HB3 HIS 26 1HB HIS 26 -8.846 12.133 5.429 170 HD1 HIS 26 1HD HIS 26 -10.846 9.165 4.336 171 HD2 HIS 26 2HD HIS 26 -9.876 12.960 2.925 172 HE1 HIS 26 1HE HIS 26 -12.495 9.661 2.534 173 H CYS 27 H CYS 27 -5.285 11.872 4.119 174 HA CYS 27 HA CYS 27 -4.557 11.990 6.942 175 HB2 CYS 27 2HB CYS 27 -2.759 10.833 4.808 176 HB3 CYS 27 1HB CYS 27 -2.353 11.029 6.503 177 H ARG 28 H ARG 28 -4.368 14.153 7.078 178 HA ARG 28 HA ARG 28 -2.610 15.413 5.212 179 HB2 ARG 28 2HB ARG 28 -4.158 17.431 5.131 180 HB3 ARG 28 1HB ARG 28 -4.629 16.035 4.187 181 HG2 ARG 28 2HG ARG 28 -6.629 16.776 5.105 182 HG3 ARG 28 1HG ARG 28 -6.154 15.495 6.215 183 HD2 ARG 28 2HD ARG 28 -6.978 17.479 7.387 184 HD3 ARG 28 1HD ARG 28 -5.285 17.153 7.770 185 HE ARG 28 HE ARG 28 -5.407 18.898 5.596 186 HH11 ARG 28 1HH1 ARG 28 -6.143 18.960 9.059 187 HH12 ARG 28 2HH1 ARG 28 -5.779 20.619 9.227 188 HH21 ARG 28 1HH2 ARG 28 -4.874 21.118 5.852 189 HH22 ARG 28 2HH2 ARG 28 -5.027 21.866 7.381 190 HN1 NH2 29 1H ARG 28 -1.042 16.294 6.173 191 HN2 NH2 29 2H ARG 28 -1.032 16.882 7.801 Start of MODEL 11 1 H1 HIS 1 1HT HIS 1 -0.018 -13.047 7.739 2 H2 HIS 1 2HT HIS 1 0.062 -11.934 6.510 3 H3 HIS 1 3HT HIS 1 -1.247 -12.997 6.573 4 HA HIS 1 HA HIS 1 -1.833 -10.768 7.287 5 HB2 HIS 1 2HB HIS 1 -2.800 -11.302 9.483 6 HB3 HIS 1 1HB HIS 1 -2.961 -12.682 8.421 7 HD1 HIS 1 1HD HIS 1 -1.421 -11.621 11.667 8 HD2 HIS 1 2HD HIS 1 -1.377 -14.926 9.128 9 HE1 HIS 1 1HE HIS 1 -0.420 -13.498 12.991 10 H GLY 2 H GLY 2 -1.604 -9.348 9.435 11 HA2 GLY 2 2HA GLY 2 0.318 -9.197 11.137 12 HA3 GLY 2 1HA GLY 2 1.253 -8.904 9.680 13 H GLU 3 H GLU 3 1.780 -6.859 9.935 14 HA GLU 3 HA GLU 3 -0.186 -4.894 10.764 15 HB2 GLU 3 2HB GLU 3 2.685 -4.476 9.974 16 HB3 GLU 3 1HB GLU 3 1.651 -3.339 10.823 17 HG2 GLU 3 2HG GLU 3 1.543 -4.924 12.717 18 HG3 GLU 3 1HG GLU 3 2.685 -5.957 11.856 19 H GLY 4 H GLY 4 1.359 -6.060 8.052 20 HA2 GLY 4 2HA GLY 4 -0.017 -4.107 6.339 21 HA3 GLY 4 1HA GLY 4 1.657 -4.560 6.028 22 H THR 5 H THR 5 -1.635 -5.565 5.897 23 HA THR 5 HA THR 5 -1.239 -8.271 5.192 24 HB THR 5 HB THR 5 -3.544 -6.444 4.502 25 HG1 THR 5 1HG THR 5 -3.939 -6.462 6.511 26 HG21 THR 5 3HG2 THR 5 -3.418 -9.464 4.786 27 HG22 THR 5 1HG2 THR 5 -3.596 -8.573 3.273 28 HG23 THR 5 2HG2 THR 5 -4.881 -8.525 4.478 29 H PHE 6 H PHE 6 -1.271 -5.288 3.381 30 HA PHE 6 HA PHE 6 -0.680 -6.798 0.959 31 HB2 PHE 6 2HB PHE 6 -3.151 -6.088 1.241 32 HB3 PHE 6 1HB PHE 6 -2.548 -4.459 0.960 33 HD1 PHE 6 2HD PHE 6 -2.840 -7.812 -0.474 34 HD2 PHE 6 1HD PHE 6 -2.077 -3.709 -1.227 35 HE1 PHE 6 2HE PHE 6 -2.995 -8.255 -2.844 36 HE2 PHE 6 1HE PHE 6 -2.227 -4.121 -3.653 37 HZ PHE 6 HZ PHE 6 -2.686 -6.399 -4.482 38 H THR 7 H THR 7 0.640 -5.647 -0.480 39 HA THR 7 HA THR 7 2.570 -3.974 0.441 40 HB THR 7 HB THR 7 1.501 -4.026 -2.379 41 HG1 THR 7 1HG THR 7 3.176 -5.882 -1.009 42 HG21 THR 7 3HG2 THR 7 3.343 -2.456 -1.934 43 HG22 THR 7 1HG2 THR 7 3.879 -3.785 -2.965 44 HG23 THR 7 2HG2 THR 7 4.302 -3.770 -1.251 45 H SER 8 H SER 8 -0.320 -3.067 -1.453 46 HA SER 8 HA SER 8 0.108 -0.279 -1.096 47 HB2 SER 8 2HB SER 8 -2.403 -1.722 -2.000 48 HB3 SER 8 1HB SER 8 -1.968 -0.039 -2.299 49 HG SER 8 HG SER 8 -0.374 -0.666 -3.662 50 H ASP 9 H ASP 9 0.108 0.214 1.024 51 HA ASP 9 HA ASP 9 -2.161 -0.627 2.690 52 HB2 ASP 9 2HB ASP 9 0.168 -1.166 3.472 53 HB3 ASP 9 1HB ASP 9 0.430 0.585 3.533 54 H CYS 10 H CYS 10 -3.565 0.875 3.243 55 HA CYS 10 HA CYS 10 -3.744 3.372 2.148 56 HB2 CYS 10 2HB CYS 10 -5.622 2.144 3.150 57 HB3 CYS 10 1HB CYS 10 -4.954 2.428 4.752 58 H SER 11 H SER 11 -2.327 2.520 5.318 59 HA SER 11 HA SER 11 -2.008 5.268 5.972 60 HB2 SER 11 2HB SER 11 -2.415 3.489 7.711 61 HB3 SER 11 1HB SER 11 -0.803 2.866 7.362 62 HG SER 11 HG SER 11 -0.138 4.245 8.766 63 H LYS 12 H LYS 12 -0.119 2.755 4.537 64 HA LYS 12 HA LYS 12 2.430 4.015 4.687 65 HB2 LYS 12 2HB LYS 12 2.098 1.641 4.078 66 HB3 LYS 12 1HB LYS 12 1.410 2.170 2.542 67 HG2 LYS 12 2HG LYS 12 3.578 3.295 2.046 68 HG3 LYS 12 1HG LYS 12 4.230 2.566 3.516 69 HD2 LYS 12 2HD LYS 12 4.871 1.118 1.770 70 HD3 LYS 12 1HD LYS 12 3.483 0.372 2.583 71 HE2 LYS 12 2HE LYS 12 3.214 0.152 0.191 72 HE3 LYS 12 1HE LYS 12 1.993 1.240 0.825 73 HZ1 LYS 12 3HZ LYS 12 3.419 3.142 -0.008 74 HZ2 LYS 12 1HZ LYS 12 2.881 2.095 -1.184 75 HZ3 LYS 12 2HZ LYS 12 4.452 2.000 -0.665 76 H GLN 13 H GLN 13 -0.222 4.097 2.326 77 HA GLN 13 HA GLN 13 1.081 5.635 0.376 78 HB2 GLN 13 2HB GLN 13 -1.878 5.634 0.973 79 HB3 GLN 13 1HB GLN 13 -1.117 6.027 -0.562 80 HG2 GLN 13 2HG GLN 13 -1.456 3.340 0.756 81 HG3 GLN 13 1HG GLN 13 -2.173 3.910 -0.738 82 HE21 GLN 13 1HE2 GLN 13 -1.442 2.191 -1.904 83 HE22 GLN 13 2HE2 GLN 13 0.229 1.945 -2.289 84 H CYS 14 H CYS 14 -0.719 6.428 3.243 85 HA CYS 14 HA CYS 14 -0.714 9.220 2.717 86 HB2 CYS 14 2HB CYS 14 -1.448 7.618 5.139 87 HB3 CYS 14 1HB CYS 14 -1.488 9.386 5.094 88 H GLU 15 H GLU 15 1.498 7.058 4.211 89 HA GLU 15 HA GLU 15 2.942 8.998 5.683 90 HB2 GLU 15 2HB GLU 15 2.931 6.495 6.026 91 HB3 GLU 15 1HB GLU 15 3.863 6.353 4.548 92 HG2 GLU 15 2HG GLU 15 5.310 6.190 6.413 93 HG3 GLU 15 1HG GLU 15 5.622 7.711 5.571 94 H GLU 16 H GLU 16 2.955 7.685 2.471 95 HA GLU 16 HA GLU 16 5.317 9.084 1.601 96 HB2 GLU 16 2HB GLU 16 3.221 7.577 0.042 97 HB3 GLU 16 1HB GLU 16 4.754 8.147 -0.604 98 HG2 GLU 16 2HG GLU 16 5.949 6.696 0.936 99 HG3 GLU 16 1HG GLU 16 4.414 6.147 1.607 100 H GLY 17 H GLY 17 2.006 9.728 1.874 101 HA2 GLY 17 2HA GLY 17 0.950 11.803 1.651 102 HA3 GLY 17 1HA GLY 17 2.385 12.410 0.834 103 H ILE 18 H ILE 18 0.374 9.611 0.087 104 HA ILE 18 HA ILE 18 0.074 10.707 -2.594 105 HB ILE 18 HB ILE 18 -0.730 7.915 -1.675 106 HG12 ILE 18 2HG1 ILE 18 1.828 8.772 -3.041 107 HG13 ILE 18 1HG1 ILE 18 1.686 8.302 -1.344 108 HG21 ILE 18 1HG2 ILE 18 -0.541 7.397 -4.101 109 HG22 ILE 18 2HG2 ILE 18 -0.295 9.117 -4.422 110 HG23 ILE 18 3HG2 ILE 18 -1.815 8.548 -3.736 111 HD11 ILE 18 3HD1 ILE 18 2.585 6.494 -2.702 112 HD12 ILE 18 1HD1 ILE 18 1.148 6.551 -3.725 113 HD13 ILE 18 2HD1 ILE 18 1.005 6.065 -2.038 114 H GLY 19 H GLY 19 -2.264 8.565 -1.014 115 HA2 GLY 19 2HA GLY 19 -4.488 8.909 -0.421 116 HA3 GLY 19 1HA GLY 19 -4.260 10.631 -0.687 117 H HIS 20 H HIS 20 -3.104 9.505 -3.345 118 HA HIS 20 HA HIS 20 -5.294 10.234 -4.985 119 HB2 HIS 20 2HB HIS 20 -2.843 10.589 -5.484 120 HB3 HIS 20 1HB HIS 20 -2.724 8.871 -5.798 121 HD1 HIS 20 1HD HIS 20 -3.548 12.070 -7.399 122 HD2 HIS 20 2HD HIS 20 -4.187 8.027 -8.142 123 HE1 HIS 20 1HE HIS 20 -4.153 11.898 -9.838 124 H LYS 21 H LYS 21 -6.953 9.019 -5.410 125 HA LYS 21 HA LYS 21 -8.304 7.330 -5.919 126 HB2 LYS 21 2HB LYS 21 -5.733 5.973 -6.633 127 HB3 LYS 21 1HB LYS 21 -7.220 5.040 -6.572 128 HG2 LYS 21 2HG LYS 21 -6.867 7.522 -8.234 129 HG3 LYS 21 1HG LYS 21 -6.610 5.880 -8.833 130 HD2 LYS 21 2HD LYS 21 -8.902 5.292 -8.368 131 HD3 LYS 21 1HD LYS 21 -9.205 6.854 -7.621 132 HE2 LYS 21 2HE LYS 21 -8.428 6.434 -10.495 133 HE3 LYS 21 1HE LYS 21 -10.079 6.679 -9.923 134 HZ1 LYS 21 3HZ LYS 21 -9.153 8.730 -10.713 135 HZ2 LYS 21 1HZ LYS 21 -7.834 8.609 -9.670 136 HZ3 LYS 21 2HZ LYS 21 -9.380 8.833 -9.054 137 H TYR 22 H TYR 22 -6.999 7.745 -3.233 138 HA TYR 22 HA TYR 22 -8.013 5.216 -2.151 139 HB2 TYR 22 2HB TYR 22 -5.914 6.922 -0.793 140 HB3 TYR 22 1HB TYR 22 -6.387 5.279 -0.383 141 HD1 TYR 22 2HD TYR 22 -6.272 3.959 -3.028 142 HD2 TYR 22 1HD TYR 22 -3.645 6.815 -1.292 143 HE1 TYR 22 2HE TYR 22 -4.518 3.193 -4.477 144 HE2 TYR 22 1HE TYR 22 -1.855 6.070 -2.772 145 HH TYR 22 HH TYR 22 -2.367 4.131 -5.440 146 HA PRO 23 HA PRO 23 -10.728 8.731 -0.845 147 HB2 PRO 23 2HB PRO 23 -13.028 7.282 -0.756 148 HB3 PRO 23 1HB PRO 23 -12.318 7.878 -2.269 149 HG2 PRO 23 2HG PRO 23 -12.063 5.161 -1.058 150 HG3 PRO 23 1HG PRO 23 -12.509 5.606 -2.716 151 HD2 PRO 23 2HD PRO 23 -10.019 4.872 -2.098 152 HD3 PRO 23 1HD PRO 23 -10.323 6.149 -3.290 153 H PHE 24 H PHE 24 -10.047 5.724 0.528 154 HA PHE 24 HA PHE 24 -11.285 6.291 3.090 155 HB2 PHE 24 2HB PHE 24 -10.195 3.929 3.535 156 HB3 PHE 24 1HB PHE 24 -11.673 4.073 2.585 157 HD1 PHE 24 2HD PHE 24 -8.000 3.607 2.348 158 HD2 PHE 24 1HD PHE 24 -11.738 3.485 0.333 159 HE1 PHE 24 2HE PHE 24 -6.925 2.558 0.414 160 HE2 PHE 24 1HE PHE 24 -10.695 2.472 -1.592 161 HZ PHE 24 HZ PHE 24 -8.262 1.979 -1.578 162 H CYS 25 H CYS 25 -8.539 7.212 1.633 163 HA CYS 25 HA CYS 25 -6.978 6.965 4.084 164 HB2 CYS 25 2HB CYS 25 -5.996 7.419 1.272 165 HB3 CYS 25 1HB CYS 25 -4.990 7.306 2.707 166 H HIS 26 H HIS 26 -7.708 8.748 5.114 167 HA HIS 26 HA HIS 26 -7.347 11.330 3.835 168 HB2 HIS 26 2HB HIS 26 -8.209 10.633 6.679 169 HB3 HIS 26 1HB HIS 26 -8.274 12.229 5.944 170 HD1 HIS 26 1HD HIS 26 -10.159 9.031 6.186 171 HD2 HIS 26 2HD HIS 26 -10.307 12.550 3.979 172 HE1 HIS 26 1HE HIS 26 -12.412 9.054 5.088 173 H CYS 27 H CYS 27 -5.285 11.827 3.688 174 HA CYS 27 HA CYS 27 -3.419 10.479 5.354 175 HB2 CYS 27 2HB CYS 27 -2.959 12.374 3.079 176 HB3 CYS 27 1HB CYS 27 -1.724 11.398 3.864 177 H ARG 28 H ARG 28 -1.794 11.312 6.537 178 HA ARG 28 HA ARG 28 -2.384 13.374 8.287 179 HB2 ARG 28 2HB ARG 28 -0.034 13.021 9.097 180 HB3 ARG 28 1HB ARG 28 -1.000 11.560 9.013 181 HG2 ARG 28 2HG ARG 28 0.133 10.936 6.914 182 HG3 ARG 28 1HG ARG 28 1.086 12.413 7.002 183 HD2 ARG 28 2HD ARG 28 1.127 10.129 8.982 184 HD3 ARG 28 1HD ARG 28 2.380 10.498 7.801 185 HE ARG 28 HE ARG 28 1.766 12.646 9.609 186 HH11 ARG 28 1HH1 ARG 28 4.016 9.917 9.003 187 HH12 ARG 28 2HH1 ARG 28 5.023 10.344 10.292 188 HH21 ARG 28 1HH2 ARG 28 3.191 13.186 11.307 189 HH22 ARG 28 2HH2 ARG 28 4.573 12.226 11.636 190 HN1 NH2 29 1H ARG 28 -2.750 15.284 7.268 191 HN2 NH2 29 2H ARG 28 -1.523 16.236 6.513 Start of MODEL 12 1 H1 HIS 1 1HT HIS 1 12.838 -13.445 -4.021 2 H2 HIS 1 2HT HIS 1 12.277 -13.585 -5.572 3 H3 HIS 1 3HT HIS 1 12.581 -14.984 -4.682 4 HA HIS 1 HA HIS 1 10.217 -14.505 -4.841 5 HB2 HIS 1 2HB HIS 1 11.355 -13.933 -2.080 6 HB3 HIS 1 1HB HIS 1 9.679 -14.352 -2.402 7 HD1 HIS 1 1HD HIS 1 12.739 -15.860 -1.317 8 HD2 HIS 1 2HD HIS 1 9.565 -17.067 -3.714 9 HE1 HIS 1 1HE HIS 1 12.835 -18.374 -1.387 10 H GLY 2 H GLY 2 8.647 -12.891 -3.347 11 HA2 GLY 2 2HA GLY 2 9.354 -10.278 -4.465 12 HA3 GLY 2 1HA GLY 2 7.716 -10.850 -4.173 13 H GLU 3 H GLU 3 8.687 -8.408 -3.289 14 HA GLU 3 HA GLU 3 8.451 -8.774 -0.395 15 HB2 GLU 3 2HB GLU 3 10.086 -6.947 -0.030 16 HB3 GLU 3 1HB GLU 3 10.809 -8.351 -0.799 17 HG2 GLU 3 2HG GLU 3 10.728 -7.220 -2.956 18 HG3 GLU 3 1HG GLU 3 9.959 -5.828 -2.204 19 H GLY 4 H GLY 4 6.742 -7.958 -2.749 20 HA2 GLY 4 2HA GLY 4 5.672 -5.518 -1.551 21 HA3 GLY 4 1HA GLY 4 6.104 -5.478 -3.253 22 H THR 5 H THR 5 4.421 -7.758 -1.104 23 HA THR 5 HA THR 5 2.671 -8.669 -3.139 24 HB THR 5 HB THR 5 2.373 -8.863 -0.128 25 HG1 THR 5 1HG THR 5 4.187 -9.857 -1.748 26 HG21 THR 5 3HG2 THR 5 1.188 -10.551 -2.359 27 HG22 THR 5 1HG2 THR 5 0.300 -9.414 -1.343 28 HG23 THR 5 2HG2 THR 5 1.006 -10.864 -0.632 29 H PHE 6 H PHE 6 2.325 -6.350 -0.489 30 HA PHE 6 HA PHE 6 -0.091 -5.403 -1.806 31 HB2 PHE 6 2HB PHE 6 -0.343 -6.775 0.417 32 HB3 PHE 6 1HB PHE 6 0.264 -5.309 1.172 33 HD1 PHE 6 1HD PHE 6 -1.065 -3.261 1.147 34 HD2 PHE 6 2HD PHE 6 -2.488 -6.878 -0.546 35 HE1 PHE 6 1HE PHE 6 -3.351 -2.337 1.094 36 HE2 PHE 6 2HE PHE 6 -4.740 -5.998 -0.612 37 HZ PHE 6 HZ PHE 6 -5.202 -3.698 0.208 38 H THR 7 H THR 7 0.335 -3.449 -2.482 39 HA THR 7 HA THR 7 2.305 -1.850 -1.008 40 HB THR 7 HB THR 7 2.920 -2.392 -3.350 41 HG1 THR 7 1HG THR 7 3.633 -0.437 -3.821 42 HG21 THR 7 3HG2 THR 7 0.465 -0.792 -4.086 43 HG22 THR 7 1HG2 THR 7 0.692 -2.523 -4.334 44 HG23 THR 7 2HG2 THR 7 1.690 -1.370 -5.219 45 H SER 8 H SER 8 -0.968 -2.138 -1.755 46 HA SER 8 HA SER 8 -1.601 0.653 -1.885 47 HB2 SER 8 2HB SER 8 -3.419 -1.747 -1.679 48 HB3 SER 8 1HB SER 8 -3.883 -0.114 -2.156 49 HG SER 8 HG SER 8 -3.436 -0.755 -4.078 50 H ASP 9 H ASP 9 -0.506 -0.796 0.673 51 HA ASP 9 HA ASP 9 -2.406 -0.763 2.703 52 HB2 ASP 9 2HB ASP 9 0.545 -0.195 2.801 53 HB3 ASP 9 1HB ASP 9 -0.440 -0.217 4.255 54 H CYS 10 H CYS 10 -3.406 0.741 3.825 55 HA CYS 10 HA CYS 10 -3.540 3.319 2.729 56 HB2 CYS 10 2HB CYS 10 -5.380 2.054 3.985 57 HB3 CYS 10 1HB CYS 10 -4.595 2.608 5.463 58 H SER 11 H SER 11 -1.948 2.091 5.652 59 HA SER 11 HA SER 11 -1.094 4.574 6.641 60 HB2 SER 11 2HB SER 11 0.230 1.864 6.921 61 HB3 SER 11 1HB SER 11 0.513 3.268 7.951 62 HG SER 11 HG SER 11 -1.216 1.428 8.333 63 H LYS 12 H LYS 12 0.177 2.425 4.172 64 HA LYS 12 HA LYS 12 2.687 3.687 3.978 65 HB2 LYS 12 2HB LYS 12 2.416 1.435 3.103 66 HB3 LYS 12 1HB LYS 12 1.212 2.022 1.951 67 HG2 LYS 12 2HG LYS 12 2.897 3.417 0.882 68 HG3 LYS 12 1HG LYS 12 4.104 2.830 2.019 69 HD2 LYS 12 2HD LYS 12 3.875 0.610 1.176 70 HD3 LYS 12 1HD LYS 12 2.562 1.110 0.098 71 HE2 LYS 12 2HE LYS 12 4.086 2.600 -1.075 72 HE3 LYS 12 1HE LYS 12 5.392 2.162 0.019 73 HZ1 LYS 12 3HZ LYS 12 5.596 0.973 -1.997 74 HZ2 LYS 12 1HZ LYS 12 4.024 0.357 -1.901 75 HZ3 LYS 12 2HZ LYS 12 5.193 -0.118 -0.781 76 H GLN 13 H GLN 13 -0.441 4.072 2.326 77 HA GLN 13 HA GLN 13 0.553 5.807 0.408 78 HB2 GLN 13 2HB GLN 13 -2.256 5.435 1.400 79 HB3 GLN 13 1HB GLN 13 -1.789 6.248 -0.096 80 HG2 GLN 13 2HG GLN 13 -1.357 3.353 0.599 81 HG3 GLN 13 1HG GLN 13 -2.443 4.009 -0.628 82 HE21 GLN 13 1HE2 GLN 13 -0.184 2.134 -0.885 83 HE22 GLN 13 2HE2 GLN 13 0.845 2.853 -2.048 84 H CYS 14 H CYS 14 -0.569 6.300 3.635 85 HA CYS 14 HA CYS 14 -0.658 9.129 3.349 86 HB2 CYS 14 2HB CYS 14 -0.672 7.375 5.785 87 HB3 CYS 14 1HB CYS 14 -0.832 9.131 5.844 88 H GLU 15 H GLU 15 1.833 6.804 4.420 89 HA GLU 15 HA GLU 15 3.564 8.924 5.253 90 HB2 GLU 15 2HB GLU 15 5.335 7.244 5.479 91 HB3 GLU 15 1HB GLU 15 3.831 6.605 6.130 92 HG2 GLU 15 2HG GLU 15 3.484 5.298 4.225 93 HG3 GLU 15 1HG GLU 15 4.868 5.991 3.403 94 H GLU 16 H GLU 16 3.022 7.215 2.263 95 HA GLU 16 HA GLU 16 5.165 8.443 0.844 96 HB2 GLU 16 2HB GLU 16 2.611 7.153 -0.132 97 HB3 GLU 16 1HB GLU 16 3.894 7.715 -1.192 98 HG2 GLU 16 2HG GLU 16 4.169 5.574 0.904 99 HG3 GLU 16 1HG GLU 16 3.966 5.298 -0.824 100 H GLY 17 H GLY 17 2.005 9.361 1.786 101 HA2 GLY 17 2HA GLY 17 1.009 11.433 1.781 102 HA3 GLY 17 1HA GLY 17 2.442 12.070 0.983 103 H ILE 18 H ILE 18 0.425 9.434 -0.113 104 HA ILE 18 HA ILE 18 0.102 10.905 -2.613 105 HB ILE 18 HB ILE 18 -0.566 7.982 -2.087 106 HG12 ILE 18 2HG1 ILE 18 1.820 9.219 -3.430 107 HG13 ILE 18 1HG1 ILE 18 1.837 8.454 -1.838 108 HG21 ILE 18 1HG2 ILE 18 -1.811 8.869 -3.983 109 HG22 ILE 18 2HG2 ILE 18 -0.522 7.820 -4.570 110 HG23 ILE 18 3HG2 ILE 18 -0.339 9.570 -4.652 111 HD11 ILE 18 3HD1 ILE 18 2.758 6.989 -3.552 112 HD12 ILE 18 1HD1 ILE 18 1.253 7.122 -4.468 113 HD13 ILE 18 2HD1 ILE 18 1.254 6.327 -2.896 114 H GLY 19 H GLY 19 -2.098 8.580 -1.087 115 HA2 GLY 19 2HA GLY 19 -4.323 8.778 -0.447 116 HA3 GLY 19 1HA GLY 19 -4.174 10.513 -0.633 117 H HIS 20 H HIS 20 -3.141 9.672 -3.447 118 HA HIS 20 HA HIS 20 -5.594 10.095 -4.864 119 HB2 HIS 20 2HB HIS 20 -3.389 10.970 -5.656 120 HB3 HIS 20 1HB HIS 20 -2.846 9.310 -5.861 121 HD1 HIS 20 1HD HIS 20 -2.947 8.584 -8.296 122 HD2 HIS 20 2HD HIS 20 -5.866 11.382 -7.318 123 HE1 HIS 20 1HE HIS 20 -4.190 9.063 -10.418 124 H LYS 21 H LYS 21 -6.973 8.527 -5.459 125 HA LYS 21 HA LYS 21 -7.844 6.514 -6.061 126 HB2 LYS 21 2HB LYS 21 -4.994 5.489 -6.139 127 HB3 LYS 21 1HB LYS 21 -6.414 4.599 -6.673 128 HG2 LYS 21 2HG LYS 21 -6.792 6.151 -8.460 129 HG3 LYS 21 1HG LYS 21 -5.521 7.215 -7.860 130 HD2 LYS 21 2HD LYS 21 -4.768 5.930 -9.781 131 HD3 LYS 21 1HD LYS 21 -3.854 5.494 -8.342 132 HE2 LYS 21 2HE LYS 21 -5.248 3.493 -8.070 133 HE3 LYS 21 1HE LYS 21 -6.170 3.958 -9.500 134 HZ1 LYS 21 3HZ LYS 21 -4.459 2.274 -9.948 135 HZ2 LYS 21 1HZ LYS 21 -3.264 3.374 -9.493 136 HZ3 LYS 21 2HZ LYS 21 -4.230 3.683 -10.842 137 H TYR 22 H TYR 22 -6.882 7.426 -3.324 138 HA TYR 22 HA TYR 22 -7.662 4.916 -2.056 139 HB2 TYR 22 2HB TYR 22 -5.697 6.825 -0.785 140 HB3 TYR 22 1HB TYR 22 -6.069 5.178 -0.296 141 HD1 TYR 22 2HD TYR 22 -5.716 3.497 -2.464 142 HD2 TYR 22 1HD TYR 22 -3.597 7.067 -1.646 143 HE1 TYR 22 2HE TYR 22 -3.903 2.711 -3.859 144 HE2 TYR 22 1HE TYR 22 -1.768 6.337 -3.078 145 HH TYR 22 HH TYR 22 -0.851 4.211 -3.851 146 HA PRO 23 HA PRO 23 -10.578 8.342 -1.293 147 HB2 PRO 23 2HB PRO 23 -12.674 6.703 -0.613 148 HB3 PRO 23 1HB PRO 23 -12.196 7.117 -2.270 149 HG2 PRO 23 2HG PRO 23 -11.542 4.658 -0.710 150 HG3 PRO 23 1HG PRO 23 -12.098 4.809 -2.386 151 HD2 PRO 23 2HD PRO 23 -9.532 4.416 -1.783 152 HD3 PRO 23 1HD PRO 23 -10.005 5.440 -3.150 153 H PHE 24 H PHE 24 -9.987 5.636 0.800 154 HA PHE 24 HA PHE 24 -10.969 7.062 3.107 155 HB2 PHE 24 2HB PHE 24 -10.286 4.812 4.241 156 HB3 PHE 24 1HB PHE 24 -11.712 4.882 3.209 157 HD1 PHE 24 2HD PHE 24 -8.195 3.780 3.384 158 HD2 PHE 24 1HD PHE 24 -11.823 3.717 1.175 159 HE1 PHE 24 2HE PHE 24 -7.286 2.040 1.943 160 HE2 PHE 24 1HE PHE 24 -10.921 1.999 -0.287 161 HZ PHE 24 HZ PHE 24 -8.635 1.133 0.091 162 H CYS 25 H CYS 25 -8.031 6.869 1.516 163 HA CYS 25 HA CYS 25 -6.559 7.076 4.018 164 HB2 CYS 25 2HB CYS 25 -5.430 6.936 1.223 165 HB3 CYS 25 1HB CYS 25 -4.504 6.925 2.716 166 H HIS 26 H HIS 26 -7.751 8.950 4.356 167 HA HIS 26 HA HIS 26 -6.334 11.165 3.204 168 HB2 HIS 26 2HB HIS 26 -8.249 12.627 4.037 169 HB3 HIS 26 1HB HIS 26 -8.577 11.528 2.703 170 HD1 HIS 26 1HD HIS 26 -9.803 12.466 6.040 171 HD2 HIS 26 2HD HIS 26 -10.106 9.283 3.414 172 HE1 HIS 26 1HE HIS 26 -11.867 11.188 6.752 173 H CYS 27 H CYS 27 -4.697 11.553 4.307 174 HA CYS 27 HA CYS 27 -4.923 11.591 7.203 175 HB2 CYS 27 2HB CYS 27 -2.569 10.891 5.441 176 HB3 CYS 27 1HB CYS 27 -2.465 11.092 7.187 177 H ARG 28 H ARG 28 -3.678 13.201 8.280 178 HA ARG 28 HA ARG 28 -3.770 15.688 6.843 179 HB2 ARG 28 2HB ARG 28 -3.272 16.682 9.128 180 HB3 ARG 28 1HB ARG 28 -4.770 15.786 8.992 181 HG2 ARG 28 2HG ARG 28 -3.726 13.857 10.081 182 HG3 ARG 28 1HG ARG 28 -2.215 14.759 10.212 183 HD2 ARG 28 2HD ARG 28 -3.264 16.377 11.653 184 HD3 ARG 28 1HD ARG 28 -4.835 15.608 11.432 185 HE ARG 28 HE ARG 28 -3.036 13.707 12.398 186 HH11 ARG 28 1HH1 ARG 28 -4.538 16.694 13.580 187 HH12 ARG 28 2HH1 ARG 28 -4.705 16.144 15.174 188 HH21 ARG 28 1HH2 ARG 28 -3.217 12.990 14.634 189 HH22 ARG 28 2HH2 ARG 28 -3.942 14.023 15.789 190 HN1 NH2 29 1H ARG 28 -2.066 15.365 5.434 191 HN2 NH2 29 2H ARG 28 -0.418 15.578 5.921 Start of MODEL 13 1 H1 HIS 1 1HT HIS 1 1.000 -2.089 -11.982 2 H2 HIS 1 2HT HIS 1 1.247 -1.372 -10.462 3 H3 HIS 1 3HT HIS 1 0.574 -2.910 -10.553 4 HA HIS 1 HA HIS 1 2.595 -3.793 -11.456 5 HB2 HIS 1 2HB HIS 1 3.402 -1.672 -12.499 6 HB3 HIS 1 1HB HIS 1 3.664 -1.002 -10.897 7 HD1 HIS 1 1HD HIS 1 5.235 -3.217 -13.462 8 HD2 HIS 1 2HD HIS 1 5.895 -2.058 -9.518 9 HE1 HIS 1 1HE HIS 1 7.570 -3.940 -12.909 10 H GLY 2 H GLY 2 3.226 -5.103 -9.911 11 HA2 GLY 2 2HA GLY 2 4.324 -5.609 -7.884 12 HA3 GLY 2 1HA GLY 2 3.874 -4.023 -7.273 13 H GLU 3 H GLU 3 1.433 -5.740 -8.891 14 HA GLU 3 HA GLU 3 -0.319 -5.724 -6.707 15 HB2 GLU 3 2HB GLU 3 -0.409 -7.215 -9.321 16 HB3 GLU 3 1HB GLU 3 -1.687 -7.358 -8.128 17 HG2 GLU 3 2HG GLU 3 -2.302 -5.785 -9.862 18 HG3 GLU 3 1HG GLU 3 -2.124 -4.959 -8.321 19 H GLY 4 H GLY 4 -1.047 -7.305 -5.384 20 HA2 GLY 4 2HA GLY 4 -1.035 -9.506 -4.443 21 HA3 GLY 4 1HA GLY 4 0.435 -9.848 -5.359 22 H THR 5 H THR 5 2.100 -7.929 -4.796 23 HA THR 5 HA THR 5 2.818 -8.226 -2.028 24 HB THR 5 HB THR 5 3.925 -6.530 -4.276 25 HG1 THR 5 1HG THR 5 5.489 -8.554 -3.338 26 HG21 THR 5 3HG2 THR 5 5.952 -6.255 -2.868 27 HG22 THR 5 1HG2 THR 5 5.122 -7.071 -1.540 28 HG23 THR 5 2HG2 THR 5 4.530 -5.520 -2.136 29 H PHE 6 H PHE 6 1.661 -5.709 -4.193 30 HA PHE 6 HA PHE 6 0.954 -4.078 -1.889 31 HB2 PHE 6 2HB PHE 6 3.059 -3.412 -3.141 32 HB3 PHE 6 1HB PHE 6 2.020 -3.080 -4.517 33 HD1 PHE 6 2HD PHE 6 0.422 -1.194 -4.424 34 HD2 PHE 6 1HD PHE 6 3.161 -2.018 -1.286 35 HE1 PHE 6 2HE PHE 6 0.066 1.051 -3.536 36 HE2 PHE 6 1HE PHE 6 2.835 0.198 -0.389 37 HZ PHE 6 HZ PHE 6 1.280 1.776 -1.494 38 H THR 7 H THR 7 -1.134 -3.815 -1.965 39 HA THR 7 HA THR 7 -2.419 -3.710 -4.558 40 HB THR 7 HB THR 7 -3.442 -5.505 -3.379 41 HG1 THR 7 1HG THR 7 -5.245 -4.776 -4.004 42 HG21 THR 7 3HG2 THR 7 -2.605 -5.102 -1.146 43 HG22 THR 7 1HG2 THR 7 -4.352 -5.345 -1.087 44 HG23 THR 7 2HG2 THR 7 -3.677 -3.716 -0.965 45 H SER 8 H SER 8 -2.402 -2.281 -1.320 46 HA SER 8 HA SER 8 -1.794 0.237 -1.864 47 HB2 SER 8 2HB SER 8 -3.932 0.342 -3.230 48 HB3 SER 8 1HB SER 8 -4.819 0.104 -1.720 49 HG SER 8 HG SER 8 -4.165 2.372 -2.647 50 H ASP 9 H ASP 9 -0.864 0.061 0.105 51 HA ASP 9 HA ASP 9 -2.571 -0.536 2.407 52 HB2 ASP 9 2HB ASP 9 -0.239 -1.506 2.384 53 HB3 ASP 9 1HB ASP 9 0.333 0.179 2.402 54 H CYS 10 H CYS 10 -3.528 0.997 3.475 55 HA CYS 10 HA CYS 10 -3.405 3.646 2.653 56 HB2 CYS 10 2HB CYS 10 -5.308 2.470 3.870 57 HB3 CYS 10 1HB CYS 10 -4.405 2.778 5.353 58 H SER 11 H SER 11 -1.705 1.962 5.264 59 HA SER 11 HA SER 11 -0.837 4.337 6.434 60 HB2 SER 11 2HB SER 11 -0.815 2.161 7.662 61 HB3 SER 11 1HB SER 11 0.527 1.646 6.641 62 HG SER 11 HG SER 11 1.830 3.255 7.539 63 H LYS 12 H LYS 12 0.516 2.249 3.972 64 HA LYS 12 HA LYS 12 2.999 3.614 3.823 65 HB2 LYS 12 2HB LYS 12 1.603 2.004 1.685 66 HB3 LYS 12 1HB LYS 12 3.300 2.483 1.672 67 HG2 LYS 12 2HG LYS 12 3.703 1.205 3.678 68 HG3 LYS 12 1HG LYS 12 2.006 0.749 3.747 69 HD2 LYS 12 2HD LYS 12 2.311 -0.305 1.497 70 HD3 LYS 12 1HD LYS 12 4.055 -0.036 1.696 71 HE2 LYS 12 2HE LYS 12 3.914 -1.236 3.848 72 HE3 LYS 12 1HE LYS 12 2.214 -1.534 3.480 73 HZ1 LYS 12 3HZ LYS 12 3.591 -3.456 2.935 74 HZ2 LYS 12 1HZ LYS 12 4.517 -2.552 1.870 75 HZ3 LYS 12 2HZ LYS 12 2.903 -2.845 1.531 76 H GLN 13 H GLN 13 -0.051 3.914 2.122 77 HA GLN 13 HA GLN 13 0.631 5.926 0.334 78 HB2 GLN 13 2HB GLN 13 -2.001 5.669 1.782 79 HB3 GLN 13 1HB GLN 13 -1.714 6.574 0.310 80 HG2 GLN 13 2HG GLN 13 -1.767 3.600 0.699 81 HG3 GLN 13 1HG GLN 13 -2.799 4.590 -0.323 82 HE21 GLN 13 1HE2 GLN 13 -1.501 2.361 -1.185 83 HE22 GLN 13 2HE2 GLN 13 -0.317 2.814 -2.380 84 H CYS 14 H CYS 14 -0.569 6.250 3.662 85 HA CYS 14 HA CYS 14 -0.460 9.084 3.576 86 HB2 CYS 14 2HB CYS 14 -0.755 7.224 5.938 87 HB3 CYS 14 1HB CYS 14 -1.004 8.969 5.978 88 H GLU 15 H GLU 15 1.813 6.617 4.663 89 HA GLU 15 HA GLU 15 3.552 8.527 5.849 90 HB2 GLU 15 2HB GLU 15 4.037 5.654 5.050 91 HB3 GLU 15 1HB GLU 15 5.199 6.643 5.928 92 HG2 GLU 15 2HG GLU 15 3.584 6.926 7.746 93 HG3 GLU 15 1HG GLU 15 2.433 5.925 6.870 94 H GLU 16 H GLU 16 3.224 7.189 2.635 95 HA GLU 16 HA GLU 16 5.577 8.508 1.698 96 HB2 GLU 16 2HB GLU 16 3.236 7.325 0.192 97 HB3 GLU 16 1HB GLU 16 4.619 8.060 -0.604 98 HG2 GLU 16 2HG GLU 16 6.087 6.399 0.485 99 HG3 GLU 16 1HG GLU 16 4.661 5.641 1.189 100 H GLY 17 H GLY 17 2.437 9.421 2.444 101 HA2 GLY 17 2HA GLY 17 1.737 11.624 2.784 102 HA3 GLY 17 1HA GLY 17 3.086 12.174 1.799 103 H ILE 18 H ILE 18 0.823 9.720 0.804 104 HA ILE 18 HA ILE 18 0.095 11.484 -1.406 105 HB ILE 18 HB ILE 18 -0.498 8.522 -1.199 106 HG12 ILE 18 2HG1 ILE 18 1.817 9.896 -2.586 107 HG13 ILE 18 1HG1 ILE 18 1.940 8.986 -1.086 108 HG21 ILE 18 1HG2 ILE 18 -0.695 8.748 -3.683 109 HG22 ILE 18 2HG2 ILE 18 -0.476 10.491 -3.509 110 HG23 ILE 18 3HG2 ILE 18 -1.884 9.708 -2.808 111 HD11 ILE 18 3HD1 ILE 18 1.220 6.978 -2.258 112 HD12 ILE 18 1HD1 ILE 18 2.678 7.672 -2.967 113 HD13 ILE 18 2HD1 ILE 18 1.117 7.902 -3.758 114 H GLY 19 H GLY 19 -1.932 8.882 -0.131 115 HA2 GLY 19 2HA GLY 19 -4.093 8.966 0.699 116 HA3 GLY 19 1HA GLY 19 -3.782 10.644 1.139 117 H HIS 20 H HIS 20 -3.482 9.388 -2.118 118 HA HIS 20 HA HIS 20 -5.799 10.979 -2.928 119 HB2 HIS 20 2HB HIS 20 -3.747 12.286 -3.342 120 HB3 HIS 20 1HB HIS 20 -3.074 10.917 -4.223 121 HD1 HIS 20 1HD HIS 20 -3.109 11.464 -6.670 122 HD2 HIS 20 2HD HIS 20 -6.498 12.826 -4.698 123 HE1 HIS 20 1HE HIS 20 -4.582 12.477 -8.441 124 H LYS 21 H LYS 21 -7.143 9.823 -4.085 125 HA LYS 21 HA LYS 21 -8.088 8.272 -5.421 126 HB2 LYS 21 2HB LYS 21 -5.283 7.504 -6.283 127 HB3 LYS 21 1HB LYS 21 -6.763 6.964 -7.053 128 HG2 LYS 21 2HG LYS 21 -5.755 9.808 -6.936 129 HG3 LYS 21 1HG LYS 21 -5.689 8.761 -8.344 130 HD2 LYS 21 2HD LYS 21 -8.229 9.675 -6.973 131 HD3 LYS 21 1HD LYS 21 -7.546 10.414 -8.413 132 HE2 LYS 21 2HE LYS 21 -8.456 7.533 -8.217 133 HE3 LYS 21 1HE LYS 21 -9.401 8.855 -8.893 134 HZ1 LYS 21 3HZ LYS 21 -8.329 7.628 -10.634 135 HZ2 LYS 21 1HZ LYS 21 -6.794 7.900 -9.972 136 HZ3 LYS 21 2HZ LYS 21 -7.715 9.178 -10.559 137 H TYR 22 H TYR 22 -7.194 7.917 -2.720 138 HA TYR 22 HA TYR 22 -7.476 5.025 -2.599 139 HB2 TYR 22 2HB TYR 22 -5.779 6.629 -0.634 140 HB3 TYR 22 1HB TYR 22 -5.898 4.874 -0.746 141 HD1 TYR 22 1HD TYR 22 -5.532 4.366 -3.572 142 HD2 TYR 22 2HD TYR 22 -3.505 7.194 -1.108 143 HE1 TYR 22 1HE TYR 22 -3.678 4.373 -5.122 144 HE2 TYR 22 2HE TYR 22 -1.657 7.216 -2.678 145 HH TYR 22 HH TYR 22 -1.832 5.985 -5.750 146 HA PRO 23 HA PRO 23 -11.003 7.308 -0.841 147 HB2 PRO 23 2HB PRO 23 -12.728 5.189 -0.832 148 HB3 PRO 23 1HB PRO 23 -12.286 6.124 -2.273 149 HG2 PRO 23 2HG PRO 23 -11.134 3.532 -1.350 150 HG3 PRO 23 1HG PRO 23 -11.757 3.973 -2.954 151 HD2 PRO 23 2HD PRO 23 -9.167 4.008 -2.433 152 HD3 PRO 23 1HD PRO 23 -9.896 5.271 -3.449 153 H PHE 24 H PHE 24 -9.360 4.727 0.481 154 HA PHE 24 HA PHE 24 -10.819 4.784 2.984 155 HB2 PHE 24 2HB PHE 24 -9.116 2.850 3.470 156 HB3 PHE 24 1HB PHE 24 -10.494 2.564 2.414 157 HD1 PHE 24 2HD PHE 24 -10.214 2.328 0.049 158 HD2 PHE 24 1HD PHE 24 -6.856 2.933 2.566 159 HE1 PHE 24 2HE PHE 24 -8.781 1.696 -1.782 160 HE2 PHE 24 1HE PHE 24 -5.361 2.273 0.722 161 HZ PHE 24 HZ PHE 24 -6.310 1.649 -1.464 162 H CYS 25 H CYS 25 -8.581 6.688 1.709 163 HA CYS 25 HA CYS 25 -7.133 6.950 4.247 164 HB2 CYS 25 2HB CYS 25 -6.007 7.364 1.483 165 HB3 CYS 25 1HB CYS 25 -5.162 7.653 2.994 166 H HIS 26 H HIS 26 -7.791 8.820 5.128 167 HA HIS 26 HA HIS 26 -7.876 11.136 3.344 168 HB2 HIS 26 2HB HIS 26 -9.050 10.794 6.131 169 HB3 HIS 26 1HB HIS 26 -8.982 12.325 5.276 170 HD1 HIS 26 1HD HIS 26 -11.110 9.360 5.699 171 HD2 HIS 26 2HD HIS 26 -10.526 12.347 2.868 172 HE1 HIS 26 1HE HIS 26 -13.149 9.324 4.234 173 H CYS 27 H CYS 27 -5.862 11.752 3.211 174 HA CYS 27 HA CYS 27 -4.405 12.395 5.616 175 HB2 CYS 27 2HB CYS 27 -3.367 10.461 3.513 176 HB3 CYS 27 1HB CYS 27 -2.368 11.187 4.762 177 H ARG 28 H ARG 28 -2.427 13.608 4.981 178 HA ARG 28 HA ARG 28 -3.192 15.632 3.138 179 HB2 ARG 28 2HB ARG 28 -0.554 15.268 4.572 180 HB3 ARG 28 1HB ARG 28 -1.117 16.741 3.802 181 HG2 ARG 28 2HG ARG 28 -2.379 15.404 6.186 182 HG3 ARG 28 1HG ARG 28 -1.344 16.826 6.232 183 HD2 ARG 28 2HD ARG 28 -4.009 16.645 4.802 184 HD3 ARG 28 1HD ARG 28 -3.779 17.352 6.393 185 HE ARG 28 HE ARG 28 -2.095 18.531 4.408 186 HH11 ARG 28 1HH1 ARG 28 -5.413 18.612 5.669 187 HH12 ARG 28 2HH1 ARG 28 -5.662 20.250 5.263 188 HH21 ARG 28 1HH2 ARG 28 -2.463 20.749 3.863 189 HH22 ARG 28 2HH2 ARG 28 -3.941 21.507 4.212 190 HN1 NH2 29 1H ARG 28 -0.090 13.942 3.211 191 HN2 NH2 29 2H ARG 28 0.052 13.774 1.496 Start of MODEL 14 1 H1 HIS 1 1HT HIS 1 7.194 0.276 -5.992 2 H2 HIS 1 2HT HIS 1 6.921 1.673 -5.068 3 H3 HIS 1 3HT HIS 1 6.349 0.204 -4.533 4 HA HIS 1 HA HIS 1 8.538 -0.617 -4.172 5 HB2 HIS 1 2HB HIS 1 9.355 2.123 -5.179 6 HB3 HIS 1 1HB HIS 1 10.428 1.064 -4.283 7 HD1 HIS 1 1HD HIS 1 8.839 1.476 -7.698 8 HD2 HIS 1 2HD HIS 1 11.519 -1.027 -5.725 9 HE1 HIS 1 1HE HIS 1 9.968 0.126 -9.479 10 H GLY 2 H GLY 2 9.787 -0.001 -2.207 11 HA2 GLY 2 2HA GLY 2 9.941 1.677 -0.426 12 HA3 GLY 2 1HA GLY 2 8.197 1.856 -0.577 13 H GLU 3 H GLU 3 8.546 -1.261 -1.109 14 HA GLU 3 HA GLU 3 8.311 -3.156 -0.038 15 HB2 GLU 3 2HB GLU 3 9.577 -1.747 2.314 16 HB3 GLU 3 1HB GLU 3 9.079 -3.432 2.367 17 HG2 GLU 3 2HG GLU 3 11.108 -2.245 0.488 18 HG3 GLU 3 1HG GLU 3 11.454 -3.226 1.914 19 H GLY 4 H GLY 4 6.224 -3.091 -0.381 20 HA2 GLY 4 2HA GLY 4 4.629 -2.981 2.015 21 HA3 GLY 4 1HA GLY 4 4.136 -1.968 0.653 22 H THR 5 H THR 5 3.281 -4.615 2.005 23 HA THR 5 HA THR 5 3.420 -6.688 0.126 24 HB THR 5 HB THR 5 1.233 -6.155 2.142 25 HG1 THR 5 1HG THR 5 3.826 -7.275 2.391 26 HG21 THR 5 3HG2 THR 5 0.718 -7.964 0.573 27 HG22 THR 5 1HG2 THR 5 1.030 -8.616 2.181 28 HG23 THR 5 2HG2 THR 5 2.266 -8.734 0.925 29 H PHE 6 H PHE 6 1.049 -4.128 0.681 30 HA PHE 6 HA PHE 6 -0.209 -4.880 -1.856 31 HB2 PHE 6 2HB PHE 6 -1.474 -5.185 0.405 32 HB3 PHE 6 1HB PHE 6 -1.650 -3.435 0.336 33 HD1 PHE 6 1HD PHE 6 -2.322 -6.561 -1.442 34 HD2 PHE 6 2HD PHE 6 -3.310 -2.447 -1.066 35 HE1 PHE 6 1HE PHE 6 -4.224 -6.921 -2.888 36 HE2 PHE 6 2HE PHE 6 -5.268 -2.795 -2.539 37 HZ PHE 6 HZ PHE 6 -5.730 -5.027 -3.456 38 H THR 7 H THR 7 -0.465 -3.238 -3.285 39 HA THR 7 HA THR 7 1.073 -0.946 -3.095 40 HB THR 7 HB THR 7 -1.303 -1.573 -4.837 41 HG1 THR 7 1HG THR 7 0.870 -1.708 -6.232 42 HG21 THR 7 3HG2 THR 7 0.816 0.556 -5.136 43 HG22 THR 7 1HG2 THR 7 -0.898 0.796 -4.804 44 HG23 THR 7 2HG2 THR 7 -0.390 0.144 -6.370 45 H SER 8 H SER 8 -2.427 -1.362 -2.714 46 HA SER 8 HA SER 8 -2.819 1.422 -2.094 47 HB2 SER 8 2HB SER 8 -4.772 -0.864 -1.991 48 HB3 SER 8 1HB SER 8 -5.129 0.854 -2.167 49 HG SER 8 HG SER 8 -4.701 0.764 -4.193 50 H ASP 9 H ASP 9 -1.142 -0.010 -0.166 51 HA ASP 9 HA ASP 9 -2.719 -0.694 2.161 52 HB2 ASP 9 2HB ASP 9 -0.258 -1.445 1.732 53 HB3 ASP 9 1HB ASP 9 0.098 0.215 2.256 54 H CYS 10 H CYS 10 -3.734 0.734 3.276 55 HA CYS 10 HA CYS 10 -3.692 3.452 2.790 56 HB2 CYS 10 2HB CYS 10 -5.524 2.030 3.815 57 HB3 CYS 10 1HB CYS 10 -4.664 2.207 5.345 58 H SER 11 H SER 11 -1.790 1.602 5.111 59 HA SER 11 HA SER 11 -1.152 3.852 6.687 60 HB2 SER 11 2HB SER 11 0.286 1.216 6.493 61 HB3 SER 11 1HB SER 11 0.423 2.387 7.805 62 HG SER 11 HG SER 11 -2.119 1.936 7.662 63 H LYS 12 H LYS 12 0.416 2.119 4.065 64 HA LYS 12 HA LYS 12 2.902 3.530 4.281 65 HB2 LYS 12 2HB LYS 12 1.762 1.802 2.087 66 HB3 LYS 12 1HB LYS 12 3.324 2.583 1.981 67 HG2 LYS 12 2HG LYS 12 3.536 0.237 2.557 68 HG3 LYS 12 1HG LYS 12 4.130 1.269 3.852 69 HD2 LYS 12 2HD LYS 12 2.278 0.805 5.208 70 HD3 LYS 12 1HD LYS 12 1.341 0.164 3.862 71 HE2 LYS 12 2HE LYS 12 2.840 -1.627 3.639 72 HE3 LYS 12 1HE LYS 12 3.827 -1.049 4.998 73 HZ1 LYS 12 3HZ LYS 12 2.267 -2.844 5.712 74 HZ2 LYS 12 1HZ LYS 12 0.972 -1.958 5.123 75 HZ3 LYS 12 2HZ LYS 12 1.833 -1.393 6.446 76 H GLN 13 H GLN 13 0.086 3.704 2.229 77 HA GLN 13 HA GLN 13 1.063 5.651 0.502 78 HB2 GLN 13 2HB GLN 13 -1.823 5.236 1.239 79 HB3 GLN 13 1HB GLN 13 -1.217 5.952 -0.239 80 HG2 GLN 13 2HG GLN 13 -1.246 3.079 0.601 81 HG3 GLN 13 1HG GLN 13 -1.840 3.810 -0.883 82 HE21 GLN 13 1HE2 GLN 13 -0.332 4.205 -2.584 83 HE22 GLN 13 2HE2 GLN 13 1.229 3.484 -2.532 84 H CYS 14 H CYS 14 -0.649 6.007 3.602 85 HA CYS 14 HA CYS 14 -0.629 8.829 3.261 86 HB2 CYS 14 2HB CYS 14 -1.352 7.140 5.624 87 HB3 CYS 14 1HB CYS 14 -1.296 8.901 5.707 88 H GLU 15 H GLU 15 1.649 6.582 4.543 89 HA GLU 15 HA GLU 15 3.165 8.542 5.893 90 HB2 GLU 15 2HB GLU 15 3.948 5.851 4.782 91 HB3 GLU 15 1HB GLU 15 5.077 6.894 5.637 92 HG2 GLU 15 2HG GLU 15 2.515 5.781 6.765 93 HG3 GLU 15 1HG GLU 15 4.135 5.177 7.100 94 H GLU 16 H GLU 16 2.872 7.671 2.579 95 HA GLU 16 HA GLU 16 5.114 9.312 1.752 96 HB2 GLU 16 2HB GLU 16 2.825 8.183 0.133 97 HB3 GLU 16 1HB GLU 16 4.260 8.944 -0.530 98 HG2 GLU 16 2HG GLU 16 5.613 7.138 0.503 99 HG3 GLU 16 1HG GLU 16 4.109 6.361 0.990 100 H GLY 17 H GLY 17 1.791 9.637 2.420 101 HA2 GLY 17 2HA GLY 17 0.522 11.545 2.734 102 HA3 GLY 17 1HA GLY 17 1.898 12.505 2.196 103 H ILE 18 H ILE 18 0.531 9.843 0.403 104 HA ILE 18 HA ILE 18 0.059 11.726 -1.688 105 HB ILE 18 HB ILE 18 -0.276 9.725 -3.147 106 HG12 ILE 18 2HG1 ILE 18 0.867 8.320 -0.724 107 HG13 ILE 18 1HG1 ILE 18 -0.710 8.027 -1.442 108 HG21 ILE 18 1HG2 ILE 18 1.750 11.058 -3.147 109 HG22 ILE 18 2HG2 ILE 18 2.173 9.351 -3.302 110 HG23 ILE 18 3HG2 ILE 18 2.364 10.170 -1.753 111 HD11 ILE 18 3HD1 ILE 18 0.840 6.292 -2.091 112 HD12 ILE 18 1HD1 ILE 18 1.956 7.528 -2.697 113 HD13 ILE 18 2HD1 ILE 18 0.405 7.293 -3.494 114 H GLY 19 H GLY 19 -1.950 8.977 -0.592 115 HA2 GLY 19 2HA GLY 19 -4.231 8.949 -0.160 116 HA3 GLY 19 1HA GLY 19 -4.221 10.693 -0.298 117 H HIS 20 H HIS 20 -2.927 9.998 -3.072 118 HA HIS 20 HA HIS 20 -5.307 10.359 -4.579 119 HB2 HIS 20 2HB HIS 20 -3.128 11.296 -5.279 120 HB3 HIS 20 1HB HIS 20 -2.502 9.667 -5.470 121 HD1 HIS 20 1HD HIS 20 -4.912 12.105 -7.119 122 HD2 HIS 20 2HD HIS 20 -3.051 8.463 -7.873 123 HE1 HIS 20 1HE HIS 20 -5.336 11.593 -9.538 124 H LYS 21 H LYS 21 -6.698 8.840 -4.906 125 HA LYS 21 HA LYS 21 -7.682 6.922 -5.554 126 HB2 LYS 21 2HB LYS 21 -4.930 5.709 -5.935 127 HB3 LYS 21 1HB LYS 21 -6.449 4.973 -6.417 128 HG2 LYS 21 2HG LYS 21 -5.220 7.478 -7.554 129 HG3 LYS 21 1HG LYS 21 -5.324 5.907 -8.345 130 HD2 LYS 21 2HD LYS 21 -7.787 6.085 -8.323 131 HD3 LYS 21 1HD LYS 21 -7.642 7.648 -7.527 132 HE2 LYS 21 2HE LYS 21 -6.439 8.532 -9.437 133 HE3 LYS 21 1HE LYS 21 -6.543 6.968 -10.241 134 HZ1 LYS 21 3HZ LYS 21 -8.952 7.191 -10.278 135 HZ2 LYS 21 1HZ LYS 21 -8.207 8.510 -11.030 136 HZ3 LYS 21 2HZ LYS 21 -8.839 8.685 -9.484 137 H TYR 22 H TYR 22 -6.547 7.660 -2.862 138 HA TYR 22 HA TYR 22 -7.284 5.075 -1.698 139 HB2 TYR 22 2HB TYR 22 -5.350 6.978 -0.342 140 HB3 TYR 22 1HB TYR 22 -5.665 5.291 0.057 141 HD1 TYR 22 1HD TYR 22 -5.358 3.788 -2.259 142 HD2 TYR 22 2HD TYR 22 -3.230 7.282 -1.194 143 HE1 TYR 22 1HE TYR 22 -3.553 3.135 -3.780 144 HE2 TYR 22 2HE TYR 22 -1.444 6.693 -2.718 145 HH TYR 22 HH TYR 22 -1.714 4.180 -5.014 146 HA PRO 23 HA PRO 23 -10.272 8.411 -0.481 147 HB2 PRO 23 2HB PRO 23 -12.502 6.882 -0.774 148 HB3 PRO 23 1HB PRO 23 -11.688 7.665 -2.142 149 HG2 PRO 23 2HG PRO 23 -11.476 4.846 -1.215 150 HG3 PRO 23 1HG PRO 23 -11.719 5.479 -2.852 151 HD2 PRO 23 2HD PRO 23 -9.294 4.708 -1.974 152 HD3 PRO 23 1HD PRO 23 -9.498 6.059 -3.098 153 H PHE 24 H PHE 24 -9.457 5.391 0.718 154 HA PHE 24 HA PHE 24 -11.064 5.636 3.123 155 HB2 PHE 24 2HB PHE 24 -9.975 3.295 3.576 156 HB3 PHE 24 1HB PHE 24 -11.253 3.428 2.375 157 HD1 PHE 24 1HD PHE 24 -10.718 3.409 0.020 158 HD2 PHE 24 2HD PHE 24 -7.731 2.680 2.935 159 HE1 PHE 24 1HE PHE 24 -9.319 2.533 -1.714 160 HE2 PHE 24 2HE PHE 24 -6.259 1.748 1.192 161 HZ PHE 24 HZ PHE 24 -7.034 1.659 -1.152 162 H CYS 25 H CYS 25 -8.499 7.098 2.220 163 HA CYS 25 HA CYS 25 -7.061 6.755 4.745 164 HB2 CYS 25 2HB CYS 25 -5.870 7.199 2.021 165 HB3 CYS 25 1HB CYS 25 -4.991 7.091 3.540 166 H HIS 26 H HIS 26 -6.546 8.667 5.693 167 HA HIS 26 HA HIS 26 -6.984 11.054 4.068 168 HB2 HIS 26 2HB HIS 26 -6.902 10.789 7.104 169 HB3 HIS 26 1HB HIS 26 -7.109 12.300 6.230 170 HD1 HIS 26 1HD HIS 26 -9.288 11.529 8.228 171 HD2 HIS 26 2HD HIS 26 -9.357 10.432 4.220 172 HE1 HIS 26 1HE HIS 26 -11.690 11.018 7.696 173 H CYS 27 H CYS 27 -5.123 11.295 3.106 174 HA CYS 27 HA CYS 27 -2.639 11.023 4.644 175 HB2 CYS 27 2HB CYS 27 -3.071 11.062 1.656 176 HB3 CYS 27 1HB CYS 27 -1.560 10.772 2.492 177 H ARG 28 H ARG 28 -4.437 13.171 4.682 178 HA ARG 28 HA ARG 28 -3.578 15.419 3.189 179 HB2 ARG 28 2HB ARG 28 -5.138 15.147 5.749 180 HB3 ARG 28 1HB ARG 28 -4.835 16.693 4.980 181 HG2 ARG 28 2HG ARG 28 -6.059 15.966 3.005 182 HG3 ARG 28 1HG ARG 28 -6.318 14.382 3.741 183 HD2 ARG 28 2HD ARG 28 -8.276 15.877 3.934 184 HD3 ARG 28 1HD ARG 28 -7.643 15.373 5.498 185 HE ARG 28 HE ARG 28 -6.611 17.880 4.537 186 HH11 ARG 28 1HH1 ARG 28 -9.308 16.393 6.283 187 HH12 ARG 28 2HH1 ARG 28 -9.594 17.737 7.292 188 HH21 ARG 28 1HH2 ARG 28 -7.063 19.768 5.934 189 HH22 ARG 28 2HH2 ARG 28 -8.321 19.641 7.096 190 HN1 NH2 29 1H ARG 28 -1.522 16.014 3.354 191 HN2 NH2 29 2H ARG 28 -0.644 16.259 4.825 Start of MODEL 15 1 H1 HIS 1 1HT HIS 1 4.780 0.551 9.395 2 H2 HIS 1 2HT HIS 1 4.199 0.709 7.833 3 H3 HIS 1 3HT HIS 1 5.663 1.440 8.265 4 HA HIS 1 HA HIS 1 6.006 -0.579 6.973 5 HB2 HIS 1 2HB HIS 1 7.657 0.162 8.775 6 HB3 HIS 1 1HB HIS 1 6.808 -0.869 9.899 7 HD1 HIS 1 1HD HIS 1 9.181 -1.066 6.901 8 HD2 HIS 1 2HD HIS 1 7.521 -3.516 9.848 9 HE1 HIS 1 1HE HIS 1 10.484 -3.176 6.852 10 H GLY 2 H GLY 2 4.920 -2.387 6.397 11 HA2 GLY 2 2HA GLY 2 3.751 -4.072 8.429 12 HA3 GLY 2 1HA GLY 2 2.596 -3.284 7.365 13 H GLU 3 H GLU 3 2.596 -3.804 5.140 14 HA GLU 3 HA GLU 3 3.848 -6.392 4.599 15 HB2 GLU 3 2HB GLU 3 2.197 -6.731 2.864 16 HB3 GLU 3 1HB GLU 3 1.361 -6.274 4.339 17 HG2 GLU 3 2HG GLU 3 0.943 -4.069 3.507 18 HG3 GLU 3 1HG GLU 3 2.012 -4.327 2.133 19 H GLY 4 H GLY 4 4.792 -6.717 2.509 20 HA2 GLY 4 2HA GLY 4 5.488 -4.255 1.068 21 HA3 GLY 4 1HA GLY 4 6.624 -5.590 1.291 22 H THR 5 H THR 5 3.307 -6.216 0.896 23 HA THR 5 HA THR 5 3.877 -7.700 -1.493 24 HB THR 5 HB THR 5 1.341 -7.504 0.140 25 HG1 THR 5 1HG THR 5 3.667 -8.752 0.580 26 HG21 THR 5 3HG2 THR 5 2.167 -9.446 -2.037 27 HG22 THR 5 1HG2 THR 5 0.893 -8.237 -2.148 28 HG23 THR 5 2HG2 THR 5 0.719 -9.602 -1.043 29 H PHE 6 H PHE 6 1.170 -5.498 -0.565 30 HA PHE 6 HA PHE 6 1.109 -4.826 -3.401 31 HB2 PHE 6 2HB PHE 6 -0.835 -6.048 -2.296 32 HB3 PHE 6 1HB PHE 6 -1.181 -4.520 -1.493 33 HD1 PHE 6 1HD PHE 6 -0.780 -6.107 -4.789 34 HD2 PHE 6 2HD PHE 6 -2.356 -2.835 -2.606 35 HE1 PHE 6 1HE PHE 6 -1.993 -5.392 -6.777 36 HE2 PHE 6 2HE PHE 6 -3.589 -2.099 -4.613 37 HZ PHE 6 HZ PHE 6 -3.406 -3.382 -6.698 38 H THR 7 H THR 7 0.720 -2.754 -4.031 39 HA THR 7 HA THR 7 2.101 -0.733 -2.733 40 HB THR 7 HB THR 7 0.067 -0.573 -4.946 41 HG1 THR 7 1HG THR 7 2.866 -0.944 -5.170 42 HG21 THR 7 3HG2 THR 7 1.439 1.322 -5.699 43 HG22 THR 7 1HG2 THR 7 2.470 1.140 -4.275 44 HG23 THR 7 2HG2 THR 7 0.775 1.592 -4.084 45 H SER 8 H SER 8 -1.398 -1.283 -3.116 46 HA SER 8 HA SER 8 -2.106 1.115 -1.763 47 HB2 SER 8 2HB SER 8 -3.561 0.128 -3.519 48 HB3 SER 8 1HB SER 8 -3.858 -1.257 -2.477 49 HG SER 8 HG SER 8 -5.163 1.040 -2.548 50 H ASP 9 H ASP 9 -1.398 1.203 0.207 51 HA ASP 9 HA ASP 9 -2.742 -0.406 2.232 52 HB2 ASP 9 2HB ASP 9 -0.379 -1.307 2.106 53 HB3 ASP 9 1HB ASP 9 0.163 0.374 2.286 54 H CYS 10 H CYS 10 -3.695 1.042 3.541 55 HA CYS 10 HA CYS 10 -3.411 3.745 2.872 56 HB2 CYS 10 2HB CYS 10 -5.471 2.541 3.913 57 HB3 CYS 10 1HB CYS 10 -4.697 2.960 5.447 58 H SER 11 H SER 11 -1.841 1.802 5.302 59 HA SER 11 HA SER 11 -0.990 3.995 6.815 60 HB2 SER 11 2HB SER 11 0.287 1.274 6.587 61 HB3 SER 11 1HB SER 11 0.442 2.398 7.947 62 HG SER 11 HG SER 11 -1.809 2.160 8.263 63 H LYS 12 H LYS 12 0.254 2.245 4.051 64 HA LYS 12 HA LYS 12 2.779 3.538 3.979 65 HB2 LYS 12 2HB LYS 12 1.288 2.067 1.848 66 HB3 LYS 12 1HB LYS 12 2.914 2.707 1.671 67 HG2 LYS 12 2HG LYS 12 3.616 1.356 3.590 68 HG3 LYS 12 1HG LYS 12 2.006 0.636 3.620 69 HD2 LYS 12 2HD LYS 12 3.486 -0.819 2.474 70 HD3 LYS 12 1HD LYS 12 2.348 -0.094 1.322 71 HE2 LYS 12 2HE LYS 12 4.949 1.236 1.752 72 HE3 LYS 12 1HE LYS 12 4.970 -0.259 0.809 73 HZ1 LYS 12 3HZ LYS 12 3.701 2.383 0.128 74 HZ2 LYS 12 1HZ LYS 12 3.271 0.920 -0.662 75 HZ3 LYS 12 2HZ LYS 12 4.832 1.485 -0.677 76 H GLN 13 H GLN 13 -0.252 3.960 2.261 77 HA GLN 13 HA GLN 13 0.750 6.000 0.646 78 HB2 GLN 13 2HB GLN 13 -2.096 5.273 1.276 79 HB3 GLN 13 1HB GLN 13 -1.602 6.389 0.001 80 HG2 GLN 13 2HG GLN 13 -0.947 3.451 0.202 81 HG3 GLN 13 1HG GLN 13 -1.988 4.234 -0.987 82 HE21 GLN 13 1HE2 GLN 13 0.439 2.603 -1.421 83 HE22 GLN 13 2HE2 GLN 13 1.521 3.654 -2.272 84 H CYS 14 H CYS 14 -0.752 6.147 3.814 85 HA CYS 14 HA CYS 14 -0.708 9.011 3.742 86 HB2 CYS 14 2HB CYS 14 -1.099 7.106 6.071 87 HB3 CYS 14 1HB CYS 14 -1.180 8.861 6.215 88 H GLU 15 H GLU 15 1.577 6.538 4.403 89 HA GLU 15 HA GLU 15 3.461 8.119 5.845 90 HB2 GLU 15 2HB GLU 15 3.492 5.735 6.081 91 HB3 GLU 15 1HB GLU 15 3.531 5.509 4.348 92 HG2 GLU 15 2HG GLU 15 5.805 6.401 4.307 93 HG3 GLU 15 1HG GLU 15 5.745 6.563 6.066 94 H GLU 16 H GLU 16 2.836 7.297 2.520 95 HA GLU 16 HA GLU 16 5.141 8.729 1.529 96 HB2 GLU 16 2HB GLU 16 2.942 7.188 0.136 97 HB3 GLU 16 1HB GLU 16 4.339 7.893 -0.683 98 HG2 GLU 16 2HG GLU 16 5.852 6.511 0.527 99 HG3 GLU 16 1HG GLU 16 4.573 5.948 1.588 100 H GLY 17 H GLY 17 2.018 9.423 2.379 101 HA2 GLY 17 2HA GLY 17 0.906 11.410 2.459 102 HA3 GLY 17 1HA GLY 17 2.346 12.180 1.808 103 H ILE 18 H ILE 18 0.417 9.653 0.333 104 HA ILE 18 HA ILE 18 0.003 11.496 -1.901 105 HB ILE 18 HB ILE 18 -0.483 8.491 -1.888 106 HG12 ILE 18 2HG1 ILE 18 1.874 10.044 -2.962 107 HG13 ILE 18 1HG1 ILE 18 1.903 9.034 -1.519 108 HG21 ILE 18 1HG2 ILE 18 -1.753 9.677 -3.621 109 HG22 ILE 18 2HG2 ILE 18 -0.451 8.746 -4.356 110 HG23 ILE 18 3HG2 ILE 18 -0.284 10.488 -4.160 111 HD11 ILE 18 3HD1 ILE 18 1.412 7.082 -2.911 112 HD12 ILE 18 1HD1 ILE 18 2.902 7.893 -3.411 113 HD13 ILE 18 2HD1 ILE 18 1.411 8.115 -4.338 114 H GLY 19 H GLY 19 -1.985 8.778 -0.828 115 HA2 GLY 19 2HA GLY 19 -4.162 8.731 -0.004 116 HA3 GLY 19 1HA GLY 19 -4.143 10.481 0.054 117 H HIS 20 H HIS 20 -3.200 10.065 -2.903 118 HA HIS 20 HA HIS 20 -5.765 10.569 -4.088 119 HB2 HIS 20 2HB HIS 20 -3.727 11.750 -4.844 120 HB3 HIS 20 1HB HIS 20 -3.027 10.203 -5.295 121 HD1 HIS 20 1HD HIS 20 -2.991 10.060 -7.788 122 HD2 HIS 20 2HD HIS 20 -6.476 11.820 -6.374 123 HE1 HIS 20 1HE HIS 20 -4.393 10.551 -9.819 124 H LYS 21 H LYS 21 -7.076 9.072 -4.887 125 HA LYS 21 HA LYS 21 -7.913 7.212 -5.865 126 HB2 LYS 21 2HB LYS 21 -5.039 6.341 -6.259 127 HB3 LYS 21 1HB LYS 21 -6.426 5.481 -6.889 128 HG2 LYS 21 2HG LYS 21 -5.673 8.297 -7.624 129 HG3 LYS 21 1HG LYS 21 -5.261 6.886 -8.584 130 HD2 LYS 21 2HD LYS 21 -7.711 6.400 -8.759 131 HD3 LYS 21 1HD LYS 21 -8.021 7.935 -7.947 132 HE2 LYS 21 2HE LYS 21 -8.214 8.237 -10.338 133 HE3 LYS 21 1HE LYS 21 -6.796 9.101 -9.748 134 HZ1 LYS 21 3HZ LYS 21 -6.789 6.458 -11.125 135 HZ2 LYS 21 1HZ LYS 21 -5.423 7.217 -10.505 136 HZ3 LYS 21 2HZ LYS 21 -6.269 7.918 -11.771 137 H TYR 22 H TYR 22 -6.866 7.582 -3.060 138 HA TYR 22 HA TYR 22 -7.340 4.829 -2.211 139 HB2 TYR 22 2HB TYR 22 -5.525 6.721 -0.684 140 HB3 TYR 22 1HB TYR 22 -5.679 4.978 -0.477 141 HD1 TYR 22 2HD TYR 22 -5.323 3.908 -3.113 142 HD2 TYR 22 1HD TYR 22 -3.373 7.217 -1.345 143 HE1 TYR 22 2HE TYR 22 -3.507 3.639 -4.682 144 HE2 TYR 22 1HE TYR 22 -1.531 6.994 -2.949 145 HH TYR 22 HH TYR 22 -1.746 5.268 -5.688 146 HA PRO 23 HA PRO 23 -10.604 7.783 -0.877 147 HB2 PRO 23 2HB PRO 23 -12.494 5.844 -0.425 148 HB3 PRO 23 1HB PRO 23 -12.087 6.515 -2.018 149 HG2 PRO 23 2HG PRO 23 -11.090 3.989 -0.777 150 HG3 PRO 23 1HG PRO 23 -11.768 4.247 -2.396 151 HD2 PRO 23 2HD PRO 23 -9.145 4.132 -2.031 152 HD3 PRO 23 1HD PRO 23 -9.828 5.307 -3.167 153 H PHE 24 H PHE 24 -9.304 5.118 0.738 154 HA PHE 24 HA PHE 24 -10.497 5.705 3.282 155 HB2 PHE 24 2HB PHE 24 -8.727 3.792 3.877 156 HB3 PHE 24 1HB PHE 24 -10.283 3.433 3.134 157 HD1 PHE 24 1HD PHE 24 -6.671 3.778 2.508 158 HD2 PHE 24 2HD PHE 24 -10.432 2.640 0.912 159 HE1 PHE 24 1HE PHE 24 -5.541 2.750 0.576 160 HE2 PHE 24 2HE PHE 24 -9.337 1.635 -1.015 161 HZ PHE 24 HZ PHE 24 -6.869 1.670 -1.190 162 H CYS 25 H CYS 25 -7.778 6.827 1.567 163 HA CYS 25 HA CYS 25 -6.361 7.301 4.066 164 HB2 CYS 25 2HB CYS 25 -5.307 7.433 1.262 165 HB3 CYS 25 1HB CYS 25 -4.378 7.775 2.718 166 H HIS 26 H HIS 26 -7.688 8.913 4.682 167 HA HIS 26 HA HIS 26 -7.008 11.399 3.382 168 HB2 HIS 26 2HB HIS 26 -8.897 12.394 4.829 169 HB3 HIS 26 1HB HIS 26 -9.367 11.329 3.510 170 HD1 HIS 26 1HD HIS 26 -9.784 11.777 7.161 171 HD2 HIS 26 2HD HIS 26 -10.147 8.744 4.357 172 HE1 HIS 26 1HE HIS 26 -11.208 10.026 8.246 173 H CYS 27 H CYS 27 -5.190 12.030 4.193 174 HA CYS 27 HA CYS 27 -4.795 12.108 7.081 175 HB2 CYS 27 2HB CYS 27 -2.810 10.812 5.207 176 HB3 CYS 27 1HB CYS 27 -2.595 11.060 6.932 177 H ARG 28 H ARG 28 -3.110 12.533 4.260 178 HA ARG 28 HA ARG 28 -2.575 15.347 4.824 179 HB2 ARG 28 2HB ARG 28 -0.101 14.896 4.344 180 HB3 ARG 28 1HB ARG 28 -0.718 14.491 5.948 181 HG2 ARG 28 2HG ARG 28 -1.028 12.141 5.067 182 HG3 ARG 28 1HG ARG 28 -0.105 12.652 3.658 183 HD2 ARG 28 2HD ARG 28 0.904 12.939 6.455 184 HD3 ARG 28 1HD ARG 28 1.117 11.459 5.521 185 HE ARG 28 HE ARG 28 2.078 13.973 4.404 186 HH11 ARG 28 1HH1 ARG 28 2.820 10.890 5.980 187 HH12 ARG 28 2HH1 ARG 28 4.465 10.893 5.576 188 HH21 ARG 28 1HH2 ARG 28 4.398 13.995 3.845 189 HH22 ARG 28 2HH2 ARG 28 5.384 12.697 4.329 190 HN1 NH2 29 1H ARG 28 -3.675 15.939 3.029 191 HN2 NH2 29 2H ARG 28 -3.177 15.590 1.411 Start of MODEL 16 1 H1 HIS 1 1HT HIS 1 13.110 -4.069 7.847 2 H2 HIS 1 2HT HIS 1 12.677 -5.671 8.013 3 H3 HIS 1 3HT HIS 1 11.633 -4.568 7.265 4 HA HIS 1 HA HIS 1 14.302 -5.347 6.249 5 HB2 HIS 1 2HB HIS 1 11.547 -5.971 5.123 6 HB3 HIS 1 1HB HIS 1 13.073 -6.355 4.346 7 HD1 HIS 1 1HD HIS 1 14.170 -8.593 5.014 8 HD2 HIS 1 2HD HIS 1 10.961 -7.510 7.433 9 HE1 HIS 1 1HE HIS 1 13.689 -10.575 6.465 10 H GLY 2 H GLY 2 11.199 -3.842 5.233 11 HA2 GLY 2 2HA GLY 2 12.270 -1.348 4.738 12 HA3 GLY 2 1HA GLY 2 12.282 -2.275 3.235 13 H GLU 3 H GLU 3 10.692 -0.059 3.540 14 HA GLU 3 HA GLU 3 8.072 -0.964 4.274 15 HB2 GLU 3 2HB GLU 3 8.884 1.640 2.973 16 HB3 GLU 3 1HB GLU 3 7.283 1.264 3.575 17 HG2 GLU 3 2HG GLU 3 8.198 2.595 5.246 18 HG3 GLU 3 1HG GLU 3 8.431 0.963 5.858 19 H GLY 4 H GLY 4 6.448 -1.468 2.964 20 HA2 GLY 4 2HA GLY 4 5.584 -1.274 0.609 21 HA3 GLY 4 1HA GLY 4 7.174 -1.871 0.137 22 H THR 5 H THR 5 5.281 -2.910 2.904 23 HA THR 5 HA THR 5 5.607 -5.630 2.546 24 HB THR 5 HB THR 5 3.335 -4.165 3.901 25 HG1 THR 5 1HG THR 5 4.621 -3.814 5.496 26 HG21 THR 5 3HG2 THR 5 3.147 -6.180 5.299 27 HG22 THR 5 1HG2 THR 5 4.449 -6.943 4.379 28 HG23 THR 5 2HG2 THR 5 2.917 -6.570 3.595 29 H PHE 6 H PHE 6 2.873 -3.489 1.701 30 HA PHE 6 HA PHE 6 2.078 -5.471 -0.268 31 HB2 PHE 6 2HB PHE 6 0.731 -5.326 1.966 32 HB3 PHE 6 1HB PHE 6 0.112 -3.824 1.289 33 HD1 PHE 6 1HD PHE 6 0.585 -7.384 0.537 34 HD2 PHE 6 2HD PHE 6 -1.719 -3.894 -0.122 35 HE1 PHE 6 1HE PHE 6 -0.997 -8.704 -0.706 36 HE2 PHE 6 2HE PHE 6 -3.356 -5.221 -1.413 37 HZ PHE 6 HZ PHE 6 -3.000 -7.626 -1.711 38 H THR 7 H THR 7 1.494 -4.519 -2.206 39 HA THR 7 HA THR 7 2.430 -1.916 -2.698 40 HB THR 7 HB THR 7 2.417 -3.665 -4.447 41 HG1 THR 7 1HG THR 7 0.756 -1.558 -5.341 42 HG21 THR 7 3HG2 THR 7 0.261 -4.717 -3.955 43 HG22 THR 7 1HG2 THR 7 0.336 -4.225 -5.648 44 HG23 THR 7 2HG2 THR 7 -0.581 -3.264 -4.486 45 H SER 8 H SER 8 -0.658 -3.086 -1.730 46 HA SER 8 HA SER 8 -1.892 -0.511 -2.265 47 HB2 SER 8 2HB SER 8 -3.163 -3.119 -1.429 48 HB3 SER 8 1HB SER 8 -3.961 -1.684 -2.069 49 HG SER 8 HG SER 8 -2.612 -2.010 -3.987 50 H ASP 9 H ASP 9 0.069 -0.983 -0.075 51 HA ASP 9 HA ASP 9 -1.361 -1.022 2.400 52 HB2 ASP 9 2HB ASP 9 1.413 -0.284 1.633 53 HB3 ASP 9 1HB ASP 9 0.799 0.309 3.162 54 H CYS 10 H CYS 10 -2.964 0.393 2.462 55 HA CYS 10 HA CYS 10 -2.881 2.950 1.305 56 HB2 CYS 10 2HB CYS 10 -4.906 1.459 1.809 57 HB3 CYS 10 1HB CYS 10 -4.797 2.069 3.455 58 H SER 11 H SER 11 -2.247 1.748 4.544 59 HA SER 11 HA SER 11 -2.050 4.240 5.849 60 HB2 SER 11 2HB SER 11 -0.613 1.661 6.494 61 HB3 SER 11 1HB SER 11 -0.960 2.986 7.610 62 HG SER 11 HG SER 11 -3.266 2.539 6.896 63 H LYS 12 H LYS 12 0.202 2.346 3.935 64 HA LYS 12 HA LYS 12 2.580 3.788 4.555 65 HB2 LYS 12 2HB LYS 12 2.514 1.512 3.570 66 HB3 LYS 12 1HB LYS 12 1.834 2.222 2.112 67 HG2 LYS 12 2HG LYS 12 3.900 3.460 1.739 68 HG3 LYS 12 1HG LYS 12 4.581 2.782 3.222 69 HD2 LYS 12 2HD LYS 12 5.413 1.455 1.405 70 HD3 LYS 12 1HD LYS 12 4.175 0.532 2.275 71 HE2 LYS 12 2HE LYS 12 3.840 0.227 -0.091 72 HE3 LYS 12 1HE LYS 12 2.513 1.165 0.563 73 HZ1 LYS 12 3HZ LYS 12 4.729 2.113 -1.158 74 HZ2 LYS 12 1HZ LYS 12 3.799 3.210 -0.265 75 HZ3 LYS 12 2HZ LYS 12 3.063 2.241 -1.356 76 H GLN 13 H GLN 13 -0.028 4.068 2.237 77 HA GLN 13 HA GLN 13 1.168 6.005 0.609 78 HB2 GLN 13 2HB GLN 13 -1.781 5.613 1.086 79 HB3 GLN 13 1HB GLN 13 -1.017 6.301 -0.345 80 HG2 GLN 13 2HG GLN 13 -1.046 3.436 0.575 81 HG3 GLN 13 1HG GLN 13 -1.759 4.113 -0.886 82 HE21 GLN 13 1HE2 GLN 13 -0.399 4.422 -2.703 83 HE22 GLN 13 2HE2 GLN 13 1.213 3.781 -2.673 84 H CYS 14 H CYS 14 -0.638 6.108 3.589 85 HA CYS 14 HA CYS 14 -0.899 8.940 3.691 86 HB2 CYS 14 2HB CYS 14 -0.983 6.859 5.876 87 HB3 CYS 14 1HB CYS 14 -1.291 8.571 6.147 88 H GLU 15 H GLU 15 1.506 6.652 4.867 89 HA GLU 15 HA GLU 15 3.053 8.569 6.228 90 HB2 GLU 15 2HB GLU 15 3.832 5.893 5.077 91 HB3 GLU 15 1HB GLU 15 4.838 6.836 6.166 92 HG2 GLU 15 2HG GLU 15 3.017 6.708 7.861 93 HG3 GLU 15 1HG GLU 15 2.145 5.635 6.770 94 H GLU 16 H GLU 16 3.051 7.422 2.927 95 HA GLU 16 HA GLU 16 5.298 9.017 2.154 96 HB2 GLU 16 2HB GLU 16 3.185 7.621 0.521 97 HB3 GLU 16 1HB GLU 16 4.555 8.465 -0.183 98 HG2 GLU 16 2HG GLU 16 6.064 6.919 1.037 99 HG3 GLU 16 1HG GLU 16 4.643 6.056 1.623 100 H GLY 17 H GLY 17 1.983 9.609 2.625 101 HA2 GLY 17 2HA GLY 17 0.929 11.683 2.722 102 HA3 GLY 17 1HA GLY 17 2.371 12.395 2.008 103 H ILE 18 H ILE 18 0.531 9.743 0.720 104 HA ILE 18 HA ILE 18 0.221 11.212 -1.769 105 HB ILE 18 HB ILE 18 -0.650 8.365 -1.177 106 HG12 ILE 18 2HG1 ILE 18 1.982 9.342 -2.313 107 HG13 ILE 18 1HG1 ILE 18 1.749 8.686 -0.704 108 HG21 ILE 18 1HG2 ILE 18 -0.487 8.099 -3.626 109 HG22 ILE 18 2HG2 ILE 18 -0.022 9.790 -3.779 110 HG23 ILE 18 3HG2 ILE 18 -1.632 9.374 -3.202 111 HD11 ILE 18 3HD1 ILE 18 1.119 6.537 -1.656 112 HD12 ILE 18 1HD1 ILE 18 2.715 7.046 -2.204 113 HD13 ILE 18 2HD1 ILE 18 1.323 7.193 -3.279 114 H GLY 19 H GLY 19 -2.082 8.983 -0.248 115 HA2 GLY 19 2HA GLY 19 -4.291 9.264 0.368 116 HA3 GLY 19 1HA GLY 19 -3.988 10.993 0.407 117 H HIS 20 H HIS 20 -3.247 9.464 -2.539 118 HA HIS 20 HA HIS 20 -5.599 10.694 -3.772 119 HB2 HIS 20 2HB HIS 20 -3.450 11.610 -4.529 120 HB3 HIS 20 1HB HIS 20 -2.880 9.989 -4.897 121 HD1 HIS 20 1HD HIS 20 -2.929 9.530 -7.339 122 HD2 HIS 20 2HD HIS 20 -5.961 12.125 -6.203 123 HE1 HIS 20 1HE HIS 20 -4.136 10.147 -9.459 124 H LYS 21 H LYS 21 -7.097 9.350 -4.408 125 HA LYS 21 HA LYS 21 -8.206 7.604 -5.277 126 HB2 LYS 21 2HB LYS 21 -5.494 6.447 -5.977 127 HB3 LYS 21 1HB LYS 21 -7.030 5.731 -6.443 128 HG2 LYS 21 2HG LYS 21 -6.009 8.437 -7.266 129 HG3 LYS 21 1HG LYS 21 -6.049 7.005 -8.291 130 HD2 LYS 21 2HD LYS 21 -8.515 6.952 -8.048 131 HD3 LYS 21 1HD LYS 21 -8.434 8.432 -7.094 132 HE2 LYS 21 2HE LYS 21 -7.397 9.565 -9.035 133 HE3 LYS 21 1HE LYS 21 -7.634 8.091 -9.974 134 HZ1 LYS 21 3HZ LYS 21 -10.039 8.297 -9.576 135 HZ2 LYS 21 1HZ LYS 21 -9.439 9.649 -10.358 136 HZ3 LYS 21 2HZ LYS 21 -9.791 9.706 -8.719 137 H TYR 22 H TYR 22 -7.242 7.897 -2.615 138 HA TYR 22 HA TYR 22 -7.784 5.161 -1.714 139 HB2 TYR 22 2HB TYR 22 -5.947 7.059 -0.203 140 HB3 TYR 22 1HB TYR 22 -6.194 5.342 0.094 141 HD1 TYR 22 1HD TYR 22 -5.871 4.161 -2.535 142 HD2 TYR 22 2HD TYR 22 -3.661 7.341 -0.764 143 HE1 TYR 22 1HE TYR 22 -4.034 3.678 -3.996 144 HE2 TYR 22 2HE TYR 22 -1.805 6.862 -2.255 145 HH TYR 22 HH TYR 22 -2.027 4.880 -4.918 146 HA PRO 23 HA PRO 23 -10.921 8.332 -0.458 147 HB2 PRO 23 2HB PRO 23 -12.973 6.493 -0.183 148 HB3 PRO 23 1HB PRO 23 -12.545 7.314 -1.690 149 HG2 PRO 23 2HG PRO 23 -11.793 4.579 -0.771 150 HG3 PRO 23 1HG PRO 23 -12.319 5.120 -2.374 151 HD2 PRO 23 2HD PRO 23 -9.740 4.666 -1.823 152 HD3 PRO 23 1HD PRO 23 -10.227 5.988 -2.899 153 H PHE 24 H PHE 24 -10.307 5.235 0.992 154 HA PHE 24 HA PHE 24 -11.366 6.019 3.533 155 HB2 PHE 24 2HB PHE 24 -10.320 3.648 4.121 156 HB3 PHE 24 1HB PHE 24 -11.844 3.808 3.257 157 HD1 PHE 24 2HD PHE 24 -8.254 3.028 2.888 158 HD2 PHE 24 1HD PHE 24 -12.060 3.153 1.000 159 HE1 PHE 24 2HE PHE 24 -7.363 1.743 1.006 160 HE2 PHE 24 1HE PHE 24 -11.185 1.887 -0.890 161 HZ PHE 24 HZ PHE 24 -8.817 1.160 -0.897 162 H CYS 25 H CYS 25 -8.596 6.857 2.092 163 HA CYS 25 HA CYS 25 -7.315 7.202 4.682 164 HB2 CYS 25 2HB CYS 25 -5.818 6.435 2.176 165 HB3 CYS 25 1HB CYS 25 -5.106 6.814 3.735 166 H HIS 26 H HIS 26 -8.068 9.304 4.668 167 HA HIS 26 HA HIS 26 -7.013 10.897 2.518 168 HB2 HIS 26 2HB HIS 26 -8.405 12.795 3.424 169 HB3 HIS 26 1HB HIS 26 -9.329 11.402 2.885 170 HD1 HIS 26 1HD HIS 26 -8.896 13.640 5.739 171 HD2 HIS 26 2HD HIS 26 -10.272 9.811 5.033 172 HE1 HIS 26 1HE HIS 26 -10.289 13.073 7.734 173 H CYS 27 H CYS 27 -5.020 11.331 2.837 174 HA CYS 27 HA CYS 27 -4.203 12.258 5.460 175 HB2 CYS 27 2HB CYS 27 -2.728 10.206 3.797 176 HB3 CYS 27 1HB CYS 27 -2.193 10.852 5.345 177 H ARG 28 H ARG 28 -3.165 14.028 5.322 178 HA ARG 28 HA ARG 28 -2.551 15.188 2.766 179 HB2 ARG 28 2HB ARG 28 -2.110 17.249 4.131 180 HB3 ARG 28 1HB ARG 28 -3.734 16.599 4.278 181 HG2 ARG 28 2HG ARG 28 -2.986 15.501 6.410 182 HG3 ARG 28 1HG ARG 28 -1.489 16.426 6.278 183 HD2 ARG 28 2HD ARG 28 -3.025 17.549 7.743 184 HD3 ARG 28 1HD ARG 28 -2.851 18.498 6.268 185 HE ARG 28 HE ARG 28 -5.000 16.782 5.933 186 HH11 ARG 28 1HH1 ARG 28 -4.156 19.507 7.998 187 HH12 ARG 28 2HH1 ARG 28 -5.756 20.054 8.208 188 HH21 ARG 28 1HH2 ARG 28 -7.230 17.515 6.219 189 HH22 ARG 28 2HH2 ARG 28 -7.538 18.894 7.161 190 HN1 NH2 29 1H ARG 28 -0.755 14.417 1.914 191 HN2 NH2 29 2H ARG 28 0.791 14.386 2.688 Start of MODEL 17 1 H1 HIS 1 1HT HIS 1 11.869 -4.842 3.859 2 H2 HIS 1 2HT HIS 1 13.482 -4.709 3.421 3 H3 HIS 1 3HT HIS 1 13.084 -5.396 4.930 4 HA HIS 1 HA HIS 1 13.728 -7.064 3.343 5 HB2 HIS 1 2HB HIS 1 10.741 -7.029 3.902 6 HB3 HIS 1 1HB HIS 1 11.626 -8.422 3.316 7 HD1 HIS 1 1HD HIS 1 10.704 -6.658 6.433 8 HD2 HIS 1 2HD HIS 1 13.472 -9.512 5.193 9 HE1 HIS 1 1HE HIS 1 11.563 -7.733 8.505 10 H GLY 2 H GLY 2 12.802 -8.311 1.371 11 HA2 GLY 2 2HA GLY 2 12.677 -6.380 -0.751 12 HA3 GLY 2 1HA GLY 2 12.758 -8.126 -0.927 13 H GLU 3 H GLU 3 10.601 -5.544 0.084 14 HA GLU 3 HA GLU 3 8.438 -7.058 -1.137 15 HB2 GLU 3 2HB GLU 3 8.130 -7.050 1.282 16 HB3 GLU 3 1HB GLU 3 8.247 -5.300 1.310 17 HG2 GLU 3 2HG GLU 3 5.917 -6.149 1.488 18 HG3 GLU 3 1HG GLU 3 6.182 -5.062 0.129 19 H GLY 4 H GLY 4 8.622 -6.180 -3.000 20 HA2 GLY 4 2HA GLY 4 7.646 -3.427 -3.239 21 HA3 GLY 4 1HA GLY 4 8.928 -4.050 -4.287 22 H THR 5 H THR 5 6.473 -6.166 -3.168 23 HA THR 5 HA THR 5 5.530 -6.591 -5.876 24 HB THR 5 HB THR 5 5.060 -8.000 -3.244 25 HG1 THR 5 1HG THR 5 7.127 -8.062 -4.655 26 HG21 THR 5 3HG2 THR 5 3.091 -8.280 -4.693 27 HG22 THR 5 1HG2 THR 5 3.970 -9.801 -4.565 28 HG23 THR 5 2HG2 THR 5 4.118 -8.816 -6.023 29 H PHE 6 H PHE 6 4.430 -5.815 -2.625 30 HA PHE 6 HA PHE 6 1.999 -4.666 -3.786 31 HB2 PHE 6 2HB PHE 6 1.851 -6.772 -2.280 32 HB3 PHE 6 1HB PHE 6 2.255 -5.674 -0.965 33 HD1 PHE 6 1HD PHE 6 0.752 -3.740 -0.509 34 HD2 PHE 6 2HD PHE 6 -0.261 -6.861 -3.169 35 HE1 PHE 6 1HE PHE 6 -1.539 -3.036 -0.395 36 HE2 PHE 6 2HE PHE 6 -2.579 -6.231 -3.088 37 HZ PHE 6 HZ PHE 6 -3.291 -4.286 -1.678 38 H THR 7 H THR 7 1.413 -2.633 -2.911 39 HA THR 7 HA THR 7 3.150 -1.481 -0.899 40 HB THR 7 HB THR 7 2.795 -0.208 -3.624 41 HG1 THR 7 1HG THR 7 4.573 -1.960 -2.588 42 HG21 THR 7 3HG2 THR 7 2.898 1.333 -1.777 43 HG22 THR 7 1HG2 THR 7 4.366 1.465 -2.773 44 HG23 THR 7 2HG2 THR 7 4.393 0.589 -1.216 45 H SER 8 H SER 8 0.068 -1.521 -2.604 46 HA SER 8 HA SER 8 -0.849 0.963 -1.652 47 HB2 SER 8 2HB SER 8 -2.415 -1.369 -2.759 48 HB3 SER 8 1HB SER 8 -3.028 0.268 -2.534 49 HG SER 8 HG SER 8 -2.381 -0.035 -4.648 50 H ASP 9 H ASP 9 -0.261 0.659 0.545 51 HA ASP 9 HA ASP 9 -2.418 -0.575 2.147 52 HB2 ASP 9 2HB ASP 9 -0.103 -1.342 2.774 53 HB3 ASP 9 1HB ASP 9 0.309 0.365 2.985 54 H CYS 10 H CYS 10 -3.652 0.850 3.317 55 HA CYS 10 HA CYS 10 -3.712 3.480 2.453 56 HB2 CYS 10 2HB CYS 10 -5.611 2.215 3.521 57 HB3 CYS 10 1HB CYS 10 -4.857 2.545 5.084 58 H SER 11 H SER 11 -2.256 2.122 5.412 59 HA SER 11 HA SER 11 -1.612 4.598 6.545 60 HB2 SER 11 2HB SER 11 -0.205 1.974 6.985 61 HB3 SER 11 1HB SER 11 -0.372 3.319 8.119 62 HG SER 11 HG SER 11 -2.665 2.937 8.020 63 H LYS 12 H LYS 12 -0.057 2.473 4.307 64 HA LYS 12 HA LYS 12 2.535 3.698 4.424 65 HB2 LYS 12 2HB LYS 12 2.065 1.363 3.810 66 HB3 LYS 12 1HB LYS 12 1.376 1.964 2.303 67 HG2 LYS 12 2HG LYS 12 3.461 2.876 1.613 68 HG3 LYS 12 1HG LYS 12 4.196 2.506 3.175 69 HD2 LYS 12 2HD LYS 12 3.069 0.504 1.271 70 HD3 LYS 12 1HD LYS 12 4.797 0.907 1.421 71 HE2 LYS 12 2HE LYS 12 4.732 0.161 3.773 72 HE3 LYS 12 1HE LYS 12 3.032 -0.254 3.598 73 HZ1 LYS 12 3HZ LYS 12 5.280 -1.499 2.144 74 HZ2 LYS 12 1HZ LYS 12 3.647 -1.890 1.940 75 HZ3 LYS 12 2HZ LYS 12 4.406 -2.170 3.417 76 H GLN 13 H GLN 13 -0.313 3.959 2.296 77 HA GLN 13 HA GLN 13 1.026 5.638 0.475 78 HB2 GLN 13 2HB GLN 13 -1.921 5.200 0.949 79 HB3 GLN 13 1HB GLN 13 -1.241 6.060 -0.426 80 HG2 GLN 13 2HG GLN 13 -0.809 3.145 0.235 81 HG3 GLN 13 1HG GLN 13 -1.841 3.785 -1.041 82 HE21 GLN 13 1HE2 GLN 13 1.426 3.148 -0.055 83 HE22 GLN 13 2HE2 GLN 13 2.161 3.465 -1.573 84 H CYS 14 H CYS 14 -0.850 6.155 3.390 85 HA CYS 14 HA CYS 14 -0.910 8.964 3.180 86 HB2 CYS 14 2HB CYS 14 -1.066 7.147 5.589 87 HB3 CYS 14 1HB CYS 14 -1.262 8.892 5.678 88 H GLU 15 H GLU 15 1.489 6.684 4.485 89 HA GLU 15 HA GLU 15 3.116 8.694 5.607 90 HB2 GLU 15 2HB GLU 15 3.046 6.348 6.365 91 HB3 GLU 15 1HB GLU 15 3.765 5.849 4.846 92 HG2 GLU 15 2HG GLU 15 5.340 5.927 6.687 93 HG3 GLU 15 1HG GLU 15 5.789 7.005 5.362 94 H GLU 16 H GLU 16 3.020 7.090 2.483 95 HA GLU 16 HA GLU 16 5.395 8.331 1.501 96 HB2 GLU 16 2HB GLU 16 3.052 7.105 0.030 97 HB3 GLU 16 1HB GLU 16 4.535 7.639 -0.747 98 HG2 GLU 16 2HG GLU 16 4.382 5.502 1.370 99 HG3 GLU 16 1HG GLU 16 4.427 5.192 -0.361 100 H GLY 17 H GLY 17 2.172 9.354 1.966 101 HA2 GLY 17 2HA GLY 17 1.412 11.535 1.964 102 HA3 GLY 17 1HA GLY 17 2.884 12.031 1.135 103 H ILE 18 H ILE 18 0.580 9.552 0.263 104 HA ILE 18 HA ILE 18 0.207 10.949 -2.278 105 HB ILE 18 HB ILE 18 -0.516 8.064 -1.638 106 HG12 ILE 18 2HG1 ILE 18 1.940 9.152 -3.030 107 HG13 ILE 18 1HG1 ILE 18 1.908 8.469 -1.407 108 HG21 ILE 18 1HG2 ILE 18 -1.731 9.057 -3.539 109 HG22 ILE 18 2HG2 ILE 18 -0.584 7.839 -4.098 110 HG23 ILE 18 3HG2 ILE 18 -0.200 9.552 -4.256 111 HD11 ILE 18 3HD1 ILE 18 1.301 7.023 -3.965 112 HD12 ILE 18 1HD1 ILE 18 1.257 6.318 -2.349 113 HD13 ILE 18 2HD1 ILE 18 2.785 6.899 -3.018 114 H GLY 19 H GLY 19 -1.955 8.644 -0.707 115 HA2 GLY 19 2HA GLY 19 -4.117 8.886 0.049 116 HA3 GLY 19 1HA GLY 19 -3.774 10.604 0.206 117 H HIS 20 H HIS 20 -3.403 8.939 -2.819 118 HA HIS 20 HA HIS 20 -5.717 10.399 -3.875 119 HB2 HIS 20 2HB HIS 20 -3.490 11.360 -4.533 120 HB3 HIS 20 1HB HIS 20 -3.106 9.794 -5.242 121 HD1 HIS 20 1HD HIS 20 -3.512 9.762 -7.757 122 HD2 HIS 20 2HD HIS 20 -6.070 12.361 -5.760 123 HE1 HIS 20 1HE HIS 20 -4.901 10.876 -9.531 124 H LYS 21 H LYS 21 -7.095 9.130 -4.908 125 HA LYS 21 HA LYS 21 -8.111 7.326 -5.869 126 HB2 LYS 21 2HB LYS 21 -5.344 6.139 -6.188 127 HB3 LYS 21 1HB LYS 21 -6.835 5.482 -6.843 128 HG2 LYS 21 2HG LYS 21 -7.069 7.528 -8.241 129 HG3 LYS 21 1HG LYS 21 -5.526 8.084 -7.608 130 HD2 LYS 21 2HD LYS 21 -5.237 7.004 -9.803 131 HD3 LYS 21 1HD LYS 21 -4.394 6.122 -8.530 132 HE2 LYS 21 2HE LYS 21 -6.243 4.514 -8.413 133 HE3 LYS 21 1HE LYS 21 -7.104 5.412 -9.663 134 HZ1 LYS 21 3HZ LYS 21 -4.496 4.055 -9.949 135 HZ2 LYS 21 1HZ LYS 21 -5.299 4.855 -11.190 136 HZ3 LYS 21 2HZ LYS 21 -5.962 3.454 -10.497 137 H TYR 22 H TYR 22 -7.197 7.630 -3.052 138 HA TYR 22 HA TYR 22 -7.777 4.886 -2.242 139 HB2 TYR 22 2HB TYR 22 -5.941 6.769 -0.712 140 HB3 TYR 22 1HB TYR 22 -6.208 5.056 -0.388 141 HD1 TYR 22 1HD TYR 22 -5.900 3.851 -3.011 142 HD2 TYR 22 2HD TYR 22 -3.634 7.016 -1.263 143 HE1 TYR 22 1HE TYR 22 -4.049 3.328 -4.482 144 HE2 TYR 22 2HE TYR 22 -1.787 6.512 -2.761 145 HH TYR 22 HH TYR 22 -0.953 4.554 -3.957 146 HA PRO 23 HA PRO 23 -11.054 7.850 -0.978 147 HB2 PRO 23 2HB PRO 23 -13.037 5.991 -0.777 148 HB3 PRO 23 1HB PRO 23 -12.475 6.677 -2.310 149 HG2 PRO 23 2HG PRO 23 -11.698 4.083 -1.048 150 HG3 PRO 23 1HG PRO 23 -12.207 4.405 -2.717 151 HD2 PRO 23 2HD PRO 23 -9.643 4.150 -2.071 152 HD3 PRO 23 1HD PRO 23 -10.162 5.333 -3.290 153 H PHE 24 H PHE 24 -9.579 5.446 0.735 154 HA PHE 24 HA PHE 24 -11.044 6.118 3.165 155 HB2 PHE 24 2HB PHE 24 -9.993 3.869 3.991 156 HB3 PHE 24 1HB PHE 24 -11.427 3.844 2.969 157 HD1 PHE 24 2HD PHE 24 -7.820 3.174 3.123 158 HD2 PHE 24 1HD PHE 24 -11.322 3.071 0.729 159 HE1 PHE 24 2HE PHE 24 -6.654 1.765 1.481 160 HE2 PHE 24 1HE PHE 24 -10.202 1.706 -0.913 161 HZ PHE 24 HZ PHE 24 -7.834 1.017 -0.555 162 H CYS 25 H CYS 25 -8.423 7.099 1.669 163 HA CYS 25 HA CYS 25 -6.827 7.095 4.120 164 HB2 CYS 25 2HB CYS 25 -5.811 7.329 1.293 165 HB3 CYS 25 1HB CYS 25 -4.834 7.323 2.755 166 H HIS 26 H HIS 26 -7.801 8.930 4.906 167 HA HIS 26 HA HIS 26 -7.199 11.361 3.396 168 HB2 HIS 26 2HB HIS 26 -9.189 10.920 5.652 169 HB3 HIS 26 1HB HIS 26 -8.839 12.483 4.920 170 HD1 HIS 26 1HD HIS 26 -10.748 9.340 4.361 171 HD2 HIS 26 2HD HIS 26 -9.812 12.823 2.314 172 HE1 HIS 26 1HE HIS 26 -12.274 9.388 2.335 173 H CYS 27 H CYS 27 -5.225 11.881 3.944 174 HA CYS 27 HA CYS 27 -4.515 12.092 6.763 175 HB2 CYS 27 2HB CYS 27 -2.813 10.670 4.691 176 HB3 CYS 27 1HB CYS 27 -2.453 10.866 6.397 177 H ARG 28 H ARG 28 -1.966 12.936 6.547 178 HA ARG 28 HA ARG 28 -0.747 14.719 6.292 179 HB2 ARG 28 2HB ARG 28 -1.401 14.268 3.375 180 HB3 ARG 28 1HB ARG 28 -0.096 15.258 4.032 181 HG2 ARG 28 2HG ARG 28 -0.349 12.336 4.638 182 HG3 ARG 28 1HG ARG 28 0.557 12.951 3.258 183 HD2 ARG 28 2HD ARG 28 2.158 13.975 4.613 184 HD3 ARG 28 1HD ARG 28 1.116 13.961 6.037 185 HE ARG 28 HE ARG 28 1.327 11.436 5.718 186 HH11 ARG 28 1HH1 ARG 28 4.040 13.643 5.148 187 HH12 ARG 28 2HH1 ARG 28 5.215 12.591 5.761 188 HH21 ARG 28 1HH2 ARG 28 2.897 10.046 6.606 189 HH22 ARG 28 2HH2 ARG 28 4.549 10.407 6.574 190 HN1 NH2 29 1H ARG 28 -2.634 15.789 3.563 191 HN2 NH2 29 2H ARG 28 -3.198 17.239 4.314 Start of MODEL 18 1 H1 HIS 1 1HT HIS 1 2.136 -16.082 -3.221 2 H2 HIS 1 2HT HIS 1 3.462 -15.124 -3.672 3 H3 HIS 1 3HT HIS 1 2.792 -16.177 -4.770 4 HA HIS 1 HA HIS 1 0.787 -14.902 -4.905 5 HB2 HIS 1 2HB HIS 1 0.904 -14.100 -2.503 6 HB3 HIS 1 1HB HIS 1 2.192 -13.004 -2.987 7 HD1 HIS 1 1HD HIS 1 1.449 -10.789 -4.222 8 HD2 HIS 1 2HD HIS 1 -1.649 -13.434 -3.355 9 HE1 HIS 1 1HE HIS 1 -0.691 -9.555 -4.686 10 H GLY 2 H GLY 2 0.700 -13.196 -6.478 11 HA2 GLY 2 2HA GLY 2 3.165 -12.817 -7.871 12 HA3 GLY 2 1HA GLY 2 1.592 -12.161 -8.321 13 H GLU 3 H GLU 3 4.503 -11.686 -6.615 14 HA GLU 3 HA GLU 3 5.630 -9.873 -5.939 15 HB2 GLU 3 2HB GLU 3 3.253 -8.282 -6.865 16 HB3 GLU 3 1HB GLU 3 4.679 -7.569 -6.144 17 HG2 GLU 3 2HG GLU 3 6.002 -8.464 -8.023 18 HG3 GLU 3 1HG GLU 3 4.497 -9.055 -8.740 19 H GLY 4 H GLY 4 5.730 -8.351 -4.262 20 HA2 GLY 4 2HA GLY 4 3.544 -8.377 -2.336 21 HA3 GLY 4 1HA GLY 4 5.193 -8.764 -1.819 22 H THR 5 H THR 5 4.589 -6.592 -4.407 23 HA THR 5 HA THR 5 6.183 -4.550 -3.265 24 HB THR 5 HB THR 5 4.371 -4.506 -5.689 25 HG1 THR 5 1HG THR 5 5.905 -5.416 -6.760 26 HG21 THR 5 3HG2 THR 5 5.776 -2.593 -6.434 27 HG22 THR 5 1HG2 THR 5 6.613 -2.631 -4.882 28 HG23 THR 5 2HG2 THR 5 4.893 -2.238 -4.957 29 H PHE 6 H PHE 6 2.753 -4.892 -4.001 30 HA PHE 6 HA PHE 6 2.172 -2.493 -2.423 31 HB2 PHE 6 2HB PHE 6 2.457 -1.982 -4.798 32 HB3 PHE 6 1HB PHE 6 1.269 -3.204 -5.196 33 HD1 PHE 6 2HD PHE 6 1.845 0.094 -3.819 34 HD2 PHE 6 1HD PHE 6 -1.071 -2.782 -4.910 35 HE1 PHE 6 2HE PHE 6 0.169 1.815 -3.759 36 HE2 PHE 6 1HE PHE 6 -2.795 -1.076 -4.867 37 HZ PHE 6 HZ PHE 6 -2.204 1.268 -4.290 38 H THR 7 H THR 7 0.220 -2.660 -1.358 39 HA THR 7 HA THR 7 -1.660 -4.708 -2.194 40 HB THR 7 HB THR 7 -0.905 -4.381 0.746 41 HG1 THR 7 1HG THR 7 0.320 -5.704 -1.278 42 HG21 THR 7 3HG2 THR 7 -2.233 -6.397 1.004 43 HG22 THR 7 1HG2 THR 7 -2.387 -6.482 -0.780 44 HG23 THR 7 2HG2 THR 7 -3.105 -5.134 0.075 45 H SER 8 H SER 8 -1.225 -1.735 -2.078 46 HA SER 8 HA SER 8 -2.346 0.217 -1.853 47 HB2 SER 8 2HB SER 8 -4.130 -1.023 -3.060 48 HB3 SER 8 1HB SER 8 -4.773 -1.590 -1.520 49 HG SER 8 HG SER 8 -5.028 0.636 -0.978 50 H ASP 9 H ASP 9 -1.042 -0.733 0.279 51 HA ASP 9 HA ASP 9 -2.528 -0.778 2.703 52 HB2 ASP 9 2HB ASP 9 -0.162 -1.700 2.431 53 HB3 ASP 9 1HB ASP 9 0.331 0.005 2.417 54 H CYS 10 H CYS 10 -3.442 0.850 3.656 55 HA CYS 10 HA CYS 10 -3.208 3.449 2.616 56 HB2 CYS 10 2HB CYS 10 -5.246 2.437 3.700 57 HB3 CYS 10 1HB CYS 10 -4.448 2.699 5.250 58 H SER 11 H SER 11 -1.698 1.778 5.318 59 HA SER 11 HA SER 11 -0.786 4.083 6.562 60 HB2 SER 11 2HB SER 11 0.327 1.277 6.684 61 HB3 SER 11 1HB SER 11 0.794 2.587 7.769 62 HG SER 11 HG SER 11 -1.382 0.994 7.749 63 H LYS 12 H LYS 12 0.406 2.263 3.875 64 HA LYS 12 HA LYS 12 2.889 3.672 3.848 65 HB2 LYS 12 2HB LYS 12 1.639 1.927 1.751 66 HB3 LYS 12 1HB LYS 12 3.256 2.620 1.659 67 HG2 LYS 12 2HG LYS 12 3.780 1.487 3.807 68 HG3 LYS 12 1HG LYS 12 2.225 0.670 3.684 69 HD2 LYS 12 2HD LYS 12 3.883 -0.801 2.867 70 HD3 LYS 12 1HD LYS 12 2.942 -0.182 1.492 71 HE2 LYS 12 2HE LYS 12 4.691 1.325 0.873 72 HE3 LYS 12 1HE LYS 12 5.586 0.988 2.351 73 HZ1 LYS 12 3HZ LYS 12 6.542 -0.139 0.458 74 HZ2 LYS 12 1HZ LYS 12 5.102 -0.956 0.148 75 HZ3 LYS 12 2HZ LYS 12 5.959 -1.256 1.560 76 H GLN 13 H GLN 13 -0.275 4.037 2.266 77 HA GLN 13 HA GLN 13 0.682 5.936 0.419 78 HB2 GLN 13 2HB GLN 13 -2.159 5.564 1.352 79 HB3 GLN 13 1HB GLN 13 -1.625 6.318 -0.146 80 HG2 GLN 13 2HG GLN 13 -1.467 3.413 0.615 81 HG3 GLN 13 1HG GLN 13 -2.397 4.144 -0.688 82 HE21 GLN 13 1HE2 GLN 13 -0.367 2.033 -0.628 83 HE22 GLN 13 2HE2 GLN 13 0.846 2.471 -1.763 84 H CYS 14 H CYS 14 -0.723 6.173 3.643 85 HA CYS 14 HA CYS 14 -0.543 9.031 3.522 86 HB2 CYS 14 2HB CYS 14 -1.296 7.171 5.767 87 HB3 CYS 14 1HB CYS 14 -1.074 8.896 6.038 88 H GLU 15 H GLU 15 1.618 6.502 4.308 89 HA GLU 15 HA GLU 15 3.500 7.983 5.843 90 HB2 GLU 15 2HB GLU 15 3.446 5.505 5.551 91 HB3 GLU 15 1HB GLU 15 3.905 5.726 3.876 92 HG2 GLU 15 2HG GLU 15 5.985 6.829 4.718 93 HG3 GLU 15 1HG GLU 15 5.522 6.264 6.328 94 H GLU 16 H GLU 16 2.876 7.465 2.445 95 HA GLU 16 HA GLU 16 5.049 9.071 1.468 96 HB2 GLU 16 2HB GLU 16 2.586 7.977 0.116 97 HB3 GLU 16 1HB GLU 16 3.905 8.781 -0.720 98 HG2 GLU 16 2HG GLU 16 4.149 6.246 0.869 99 HG3 GLU 16 1HG GLU 16 3.982 6.328 -0.882 100 H GLY 17 H GLY 17 1.804 9.508 2.417 101 HA2 GLY 17 2HA GLY 17 0.677 11.474 2.913 102 HA3 GLY 17 1HA GLY 17 2.028 12.376 2.230 103 H ILE 18 H ILE 18 0.306 9.847 0.575 104 HA ILE 18 HA ILE 18 -0.291 11.771 -1.511 105 HB ILE 18 HB ILE 18 -0.759 8.766 -1.568 106 HG12 ILE 18 2HG1 ILE 18 1.560 10.353 -2.693 107 HG13 ILE 18 1HG1 ILE 18 1.634 9.369 -1.238 108 HG21 ILE 18 1HG2 ILE 18 -0.826 9.086 -4.014 109 HG22 ILE 18 2HG2 ILE 18 -0.611 10.822 -3.789 110 HG23 ILE 18 3HG2 ILE 18 -2.077 10.033 -3.204 111 HD11 ILE 18 3HD1 ILE 18 1.085 8.371 -4.027 112 HD12 ILE 18 1HD1 ILE 18 1.159 7.374 -2.574 113 HD13 ILE 18 2HD1 ILE 18 2.602 8.215 -3.141 114 H GLY 19 H GLY 19 -2.295 9.013 -0.458 115 HA2 GLY 19 2HA GLY 19 -4.533 8.930 0.150 116 HA3 GLY 19 1HA GLY 19 -4.406 10.638 0.551 117 H HIS 20 H HIS 20 -3.651 9.341 -2.576 118 HA HIS 20 HA HIS 20 -6.019 10.626 -3.720 119 HB2 HIS 20 2HB HIS 20 -3.862 11.977 -3.902 120 HB3 HIS 20 1HB HIS 20 -3.216 10.637 -4.834 121 HD1 HIS 20 1HD HIS 20 -2.907 12.479 -6.760 122 HD2 HIS 20 2HD HIS 20 -6.827 11.553 -5.750 123 HE1 HIS 20 1HE HIS 20 -4.334 13.443 -8.588 124 H LYS 21 H LYS 21 -7.102 9.164 -4.880 125 HA LYS 21 HA LYS 21 -7.703 7.317 -6.005 126 HB2 LYS 21 2HB LYS 21 -4.740 6.749 -6.276 127 HB3 LYS 21 1HB LYS 21 -5.986 5.714 -6.945 128 HG2 LYS 21 2HG LYS 21 -5.560 8.606 -7.686 129 HG3 LYS 21 1HG LYS 21 -4.945 7.232 -8.602 130 HD2 LYS 21 2HD LYS 21 -7.857 7.822 -8.050 131 HD3 LYS 21 1HD LYS 21 -7.018 8.171 -9.557 132 HE2 LYS 21 2HE LYS 21 -7.439 5.423 -8.359 133 HE3 LYS 21 1HE LYS 21 -8.334 6.111 -9.703 134 HZ1 LYS 21 3HZ LYS 21 -6.637 4.625 -10.471 135 HZ2 LYS 21 1HZ LYS 21 -5.423 5.502 -9.697 136 HZ3 LYS 21 2HZ LYS 21 -6.286 6.184 -10.991 137 H TYR 22 H TYR 22 -6.860 7.654 -3.148 138 HA TYR 22 HA TYR 22 -7.289 4.854 -2.432 139 HB2 TYR 22 2HB TYR 22 -5.600 6.721 -0.738 140 HB3 TYR 22 1HB TYR 22 -5.728 4.969 -0.607 141 HD1 TYR 22 2HD TYR 22 -5.177 3.945 -3.183 142 HD2 TYR 22 1HD TYR 22 -3.486 7.345 -1.325 143 HE1 TYR 22 2HE TYR 22 -3.273 3.757 -4.657 144 HE2 TYR 22 1HE TYR 22 -1.563 7.233 -2.830 145 HH TYR 22 HH TYR 22 -0.388 5.514 -4.153 146 HA PRO 23 HA PRO 23 -10.649 7.668 -1.134 147 HB2 PRO 23 2HB PRO 23 -12.540 5.691 -0.900 148 HB3 PRO 23 1HB PRO 23 -12.072 6.435 -2.434 149 HG2 PRO 23 2HG PRO 23 -11.161 3.857 -1.261 150 HG3 PRO 23 1HG PRO 23 -11.674 4.225 -2.917 151 HD2 PRO 23 2HD PRO 23 -9.086 4.046 -2.244 152 HD3 PRO 23 1HD PRO 23 -9.637 5.210 -3.458 153 H PHE 24 H PHE 24 -9.370 4.960 0.468 154 HA PHE 24 HA PHE 24 -10.783 5.482 2.953 155 HB2 PHE 24 2HB PHE 24 -9.401 3.342 3.600 156 HB3 PHE 24 1HB PHE 24 -10.832 3.208 2.580 157 HD1 PHE 24 1HD PHE 24 -7.137 3.192 2.575 158 HD2 PHE 24 2HD PHE 24 -10.686 2.526 0.343 159 HE1 PHE 24 1HE PHE 24 -5.814 2.156 0.781 160 HE2 PHE 24 2HE PHE 24 -9.414 1.518 -1.445 161 HZ PHE 24 HZ PHE 24 -6.951 1.304 -1.253 162 H CYS 25 H CYS 25 -8.330 6.962 1.627 163 HA CYS 25 HA CYS 25 -6.757 6.998 4.101 164 HB2 CYS 25 2HB CYS 25 -5.737 7.299 1.286 165 HB3 CYS 25 1HB CYS 25 -4.777 7.513 2.743 166 H HIS 26 H HIS 26 -7.362 8.840 5.058 167 HA HIS 26 HA HIS 26 -7.277 11.286 3.463 168 HB2 HIS 26 2HB HIS 26 -9.205 11.036 5.032 169 HB3 HIS 26 1HB HIS 26 -8.081 10.832 6.369 170 HD1 HIS 26 1HD HIS 26 -9.767 13.454 4.302 171 HD2 HIS 26 2HD HIS 26 -6.762 13.199 7.163 172 HE1 HIS 26 1HE HIS 26 -9.375 15.804 5.100 173 H CYS 27 H CYS 27 -5.211 11.715 3.143 174 HA CYS 27 HA CYS 27 -3.362 11.384 5.381 175 HB2 CYS 27 2HB CYS 27 -2.710 11.763 2.446 176 HB3 CYS 27 1HB CYS 27 -1.592 11.314 3.723 177 H ARG 28 H ARG 28 -1.567 13.142 5.370 178 HA ARG 28 HA ARG 28 -2.917 15.692 5.475 179 HB2 ARG 28 2HB ARG 28 -0.005 15.087 6.042 180 HB3 ARG 28 1HB ARG 28 -0.891 16.523 6.517 181 HG2 ARG 28 2HG ARG 28 -1.302 13.728 7.566 182 HG3 ARG 28 1HG ARG 28 -0.561 15.078 8.418 183 HD2 ARG 28 2HD ARG 28 -2.706 16.287 8.313 184 HD3 ARG 28 1HD ARG 28 -3.421 14.899 7.491 185 HE ARG 28 HE ARG 28 -2.233 14.069 9.885 186 HH11 ARG 28 1HH1 ARG 28 -5.071 15.819 8.732 187 HH12 ARG 28 2HH1 ARG 28 -6.013 15.489 10.112 188 HH21 ARG 28 1HH2 ARG 28 -3.523 13.642 11.810 189 HH22 ARG 28 2HH2 ARG 28 -5.108 14.250 11.889 190 HN1 NH2 29 1H ARG 28 -3.292 16.136 3.308 191 HN2 NH2 29 2H ARG 28 -2.033 16.588 2.208 Start of MODEL 19 1 H1 HIS 1 1HT HIS 1 13.200 -10.599 -10.808 2 H2 HIS 1 2HT HIS 1 13.228 -12.285 -10.782 3 H3 HIS 1 3HT HIS 1 13.660 -11.391 -9.411 4 HA HIS 1 HA HIS 1 10.987 -11.409 -10.655 5 HB2 HIS 1 2HB HIS 1 11.903 -12.542 -7.986 6 HB3 HIS 1 1HB HIS 1 10.246 -12.481 -8.550 7 HD1 HIS 1 1HD HIS 1 13.317 -14.530 -8.708 8 HD2 HIS 1 2HD HIS 1 9.661 -14.302 -10.674 9 HE1 HIS 1 1HE HIS 1 13.041 -16.719 -9.916 10 H GLY 2 H GLY 2 9.404 -10.393 -9.042 11 HA2 GLY 2 2HA GLY 2 10.398 -8.561 -7.121 12 HA3 GLY 2 1HA GLY 2 9.918 -7.756 -8.617 13 H GLU 3 H GLU 3 8.611 -7.495 -6.049 14 HA GLU 3 HA GLU 3 6.139 -8.947 -6.575 15 HB2 GLU 3 2HB GLU 3 5.410 -8.400 -4.333 16 HB3 GLU 3 1HB GLU 3 6.995 -9.149 -4.282 17 HG2 GLU 3 2HG GLU 3 8.042 -7.026 -3.870 18 HG3 GLU 3 1HG GLU 3 6.515 -6.183 -4.118 19 H GLY 4 H GLY 4 4.181 -7.928 -6.604 20 HA2 GLY 4 2HA GLY 4 3.866 -5.107 -6.374 21 HA3 GLY 4 1HA GLY 4 3.804 -5.675 -8.048 22 H THR 5 H THR 5 2.844 -7.405 -5.193 23 HA THR 5 HA THR 5 0.402 -8.245 -6.416 24 HB THR 5 HB THR 5 1.381 -8.608 -3.586 25 HG1 THR 5 1HG THR 5 1.689 -10.355 -5.807 26 HG21 THR 5 3HG2 THR 5 -0.999 -9.128 -3.876 27 HG22 THR 5 1HG2 THR 5 -0.077 -10.604 -3.604 28 HG23 THR 5 2HG2 THR 5 -0.619 -10.191 -5.232 29 H PHE 6 H PHE 6 1.353 -6.215 -3.665 30 HA PHE 6 HA PHE 6 -1.379 -5.192 -3.548 31 HB2 PHE 6 2HB PHE 6 -0.900 -7.088 -1.931 32 HB3 PHE 6 1HB PHE 6 0.235 -6.008 -1.141 33 HD1 PHE 6 2HD PHE 6 -0.581 -4.084 0.148 34 HD2 PHE 6 1HD PHE 6 -3.214 -6.781 -1.799 35 HE1 PHE 6 2HE PHE 6 -2.434 -3.225 1.472 36 HE2 PHE 6 1HE PHE 6 -5.071 -5.948 -0.497 37 HZ PHE 6 HZ PHE 6 -4.710 -4.155 1.163 38 H THR 7 H THR 7 -1.365 -3.036 -3.287 39 HA THR 7 HA THR 7 0.980 -1.772 -2.094 40 HB THR 7 HB THR 7 1.190 -1.762 -4.523 41 HG1 THR 7 1HG THR 7 0.897 0.590 -3.022 42 HG21 THR 7 3HG2 THR 7 -1.143 -1.684 -5.158 43 HG22 THR 7 1HG2 THR 7 -0.314 -0.304 -5.894 44 HG23 THR 7 2HG2 THR 7 -1.319 -0.087 -4.449 45 H SER 8 H SER 8 -1.981 -2.372 -1.682 46 HA SER 8 HA SER 8 -3.178 0.240 -1.380 47 HB2 SER 8 2HB SER 8 -4.233 -2.483 -0.629 48 HB3 SER 8 1HB SER 8 -5.157 -0.982 -0.723 49 HG SER 8 HG SER 8 -5.286 -1.186 -2.767 50 H ASP 9 H ASP 9 -0.839 -0.762 0.304 51 HA ASP 9 HA ASP 9 -1.613 -0.992 3.000 52 HB2 ASP 9 2HB ASP 9 0.905 0.098 1.739 53 HB3 ASP 9 1HB ASP 9 0.721 -0.142 3.470 54 H CYS 10 H CYS 10 -2.977 0.443 3.728 55 HA CYS 10 HA CYS 10 -3.314 3.023 2.752 56 HB2 CYS 10 2HB CYS 10 -4.977 1.539 3.976 57 HB3 CYS 10 1HB CYS 10 -4.223 2.118 5.463 58 H SER 11 H SER 11 -1.601 1.818 5.573 59 HA SER 11 HA SER 11 -1.079 4.317 6.718 60 HB2 SER 11 2HB SER 11 -0.966 2.100 7.904 61 HB3 SER 11 1HB SER 11 0.505 1.747 7.004 62 HG SER 11 HG SER 11 1.365 2.621 8.671 63 H LYS 12 H LYS 12 0.494 2.422 4.209 64 HA LYS 12 HA LYS 12 2.825 4.048 4.233 65 HB2 LYS 12 2HB LYS 12 1.973 1.869 2.384 66 HB3 LYS 12 1HB LYS 12 3.431 2.825 2.126 67 HG2 LYS 12 2HG LYS 12 4.214 2.183 4.361 68 HG3 LYS 12 1HG LYS 12 2.788 1.160 4.538 69 HD2 LYS 12 2HD LYS 12 4.655 -0.182 3.899 70 HD3 LYS 12 1HD LYS 12 3.489 -0.090 2.568 71 HE2 LYS 12 2HE LYS 12 5.766 0.099 1.704 72 HE3 LYS 12 1HE LYS 12 4.886 1.604 1.474 73 HZ1 LYS 12 3HZ LYS 12 6.079 2.556 3.384 74 HZ2 LYS 12 1HZ LYS 12 7.161 1.970 2.244 75 HZ3 LYS 12 2HZ LYS 12 6.859 1.106 3.660 76 H GLN 13 H GLN 13 -0.203 4.060 2.432 77 HA GLN 13 HA GLN 13 0.763 5.831 0.477 78 HB2 GLN 13 2HB GLN 13 -2.089 5.361 1.377 79 HB3 GLN 13 1HB GLN 13 -1.590 6.053 -0.171 80 HG2 GLN 13 2HG GLN 13 -1.321 3.211 0.802 81 HG3 GLN 13 1HG GLN 13 -2.230 3.804 -0.583 82 HE21 GLN 13 1HE2 GLN 13 -1.127 4.127 -2.549 83 HE22 GLN 13 2HE2 GLN 13 0.516 3.635 -2.743 84 H CYS 14 H CYS 14 -0.780 6.129 3.607 85 HA CYS 14 HA CYS 14 -0.897 8.970 3.608 86 HB2 CYS 14 2HB CYS 14 -0.837 6.975 5.882 87 HB3 CYS 14 1HB CYS 14 -1.139 8.696 6.089 88 H GLU 15 H GLU 15 1.512 6.604 4.481 89 HA GLU 15 HA GLU 15 3.386 8.075 5.893 90 HB2 GLU 15 2HB GLU 15 3.382 5.643 5.635 91 HB3 GLU 15 1HB GLU 15 3.717 5.824 3.927 92 HG2 GLU 15 2HG GLU 15 5.928 6.647 4.425 93 HG3 GLU 15 1HG GLU 15 5.587 6.564 6.156 94 H GLU 16 H GLU 16 2.884 7.811 2.401 95 HA GLU 16 HA GLU 16 5.066 9.717 2.011 96 HB2 GLU 16 2HB GLU 16 3.502 8.160 -0.042 97 HB3 GLU 16 1HB GLU 16 4.829 9.256 -0.404 98 HG2 GLU 16 2HG GLU 16 6.276 7.826 1.042 99 HG3 GLU 16 1HG GLU 16 4.933 6.690 1.131 100 H GLY 17 H GLY 17 1.753 9.708 2.347 101 HA2 GLY 17 2HA GLY 17 0.260 11.468 2.316 102 HA3 GLY 17 1HA GLY 17 1.578 12.519 1.802 103 H ILE 18 H ILE 18 0.186 9.624 0.392 104 HA ILE 18 HA ILE 18 0.241 10.878 -2.213 105 HB ILE 18 HB ILE 18 -0.824 8.129 -1.508 106 HG12 ILE 18 2HG1 ILE 18 1.963 8.919 -2.388 107 HG13 ILE 18 1HG1 ILE 18 1.506 8.397 -0.771 108 HG21 ILE 18 1HG2 ILE 18 -0.347 7.639 -3.883 109 HG22 ILE 18 2HG2 ILE 18 0.146 9.314 -4.120 110 HG23 ILE 18 3HG2 ILE 18 -1.526 8.938 -3.709 111 HD11 ILE 18 3HD1 ILE 18 2.546 6.592 -1.997 112 HD12 ILE 18 1HD1 ILE 18 1.341 6.769 -3.278 113 HD13 ILE 18 2HD1 ILE 18 0.841 6.235 -1.679 114 H GLY 19 H GLY 19 -2.304 8.955 -0.649 115 HA2 GLY 19 2HA GLY 19 -4.569 9.290 -0.410 116 HA3 GLY 19 1HA GLY 19 -4.267 10.992 -0.695 117 H HIS 20 H HIS 20 -3.003 9.751 -3.309 118 HA HIS 20 HA HIS 20 -5.155 10.566 -4.942 119 HB2 HIS 20 2HB HIS 20 -2.761 10.907 -5.540 120 HB3 HIS 20 1HB HIS 20 -2.595 9.169 -5.745 121 HD1 HIS 20 1HD HIS 20 -4.128 12.206 -7.406 122 HD2 HIS 20 2HD HIS 20 -3.510 8.164 -8.138 123 HE1 HIS 20 1HE HIS 20 -4.781 11.837 -9.791 124 H LYS 21 H LYS 21 -6.854 9.453 -5.391 125 HA LYS 21 HA LYS 21 -8.295 7.799 -5.972 126 HB2 LYS 21 2HB LYS 21 -5.829 6.110 -6.454 127 HB3 LYS 21 1HB LYS 21 -7.465 5.652 -6.881 128 HG2 LYS 21 2HG LYS 21 -7.585 7.431 -8.520 129 HG3 LYS 21 1HG LYS 21 -6.006 8.038 -8.018 130 HD2 LYS 21 2HD LYS 21 -4.987 5.890 -8.717 131 HD3 LYS 21 1HD LYS 21 -6.565 5.343 -9.276 132 HE2 LYS 21 2HE LYS 21 -6.626 7.131 -10.922 133 HE3 LYS 21 1HE LYS 21 -5.102 7.771 -10.312 134 HZ1 LYS 21 3HZ LYS 21 -5.458 5.096 -11.564 135 HZ2 LYS 21 1HZ LYS 21 -4.001 5.733 -11.013 136 HZ3 LYS 21 2HZ LYS 21 -4.779 6.434 -12.322 137 H TYR 22 H TYR 22 -7.082 8.119 -3.183 138 HA TYR 22 HA TYR 22 -7.968 5.491 -2.212 139 HB2 TYR 22 2HB TYR 22 -5.886 7.136 -0.751 140 HB3 TYR 22 1HB TYR 22 -6.363 5.472 -0.441 141 HD1 TYR 22 1HD TYR 22 -6.237 4.337 -3.169 142 HD2 TYR 22 2HD TYR 22 -3.588 7.005 -1.168 143 HE1 TYR 22 1HE TYR 22 -4.475 3.638 -4.621 144 HE2 TYR 22 2HE TYR 22 -1.802 6.347 -2.639 145 HH TYR 22 HH TYR 22 -2.288 4.549 -5.446 146 HA PRO 23 HA PRO 23 -10.665 8.647 -0.309 147 HB2 PRO 23 2HB PRO 23 -12.897 7.083 -0.241 148 HB3 PRO 23 1HB PRO 23 -12.320 7.914 -1.705 149 HG2 PRO 23 2HG PRO 23 -11.902 5.067 -0.931 150 HG3 PRO 23 1HG PRO 23 -12.477 5.736 -2.468 151 HD2 PRO 23 2HD PRO 23 -9.919 5.019 -2.079 152 HD3 PRO 23 1HD PRO 23 -10.356 6.387 -3.118 153 H PHE 24 H PHE 24 -9.846 5.429 0.459 154 HA PHE 24 HA PHE 24 -10.727 5.548 3.187 155 HB2 PHE 24 2HB PHE 24 -9.516 3.213 3.184 156 HB3 PHE 24 1HB PHE 24 -11.070 3.400 2.386 157 HD1 PHE 24 2HD PHE 24 -11.230 3.390 -0.004 158 HD2 PHE 24 1HD PHE 24 -7.485 2.849 1.902 159 HE1 PHE 24 2HE PHE 24 -10.315 2.636 -2.102 160 HE2 PHE 24 1HE PHE 24 -6.522 2.057 -0.210 161 HZ PHE 24 HZ PHE 24 -7.926 1.940 -2.240 162 H CYS 25 H CYS 25 -8.056 6.676 1.552 163 HA CYS 25 HA CYS 25 -6.460 6.593 4.009 164 HB2 CYS 25 2HB CYS 25 -5.285 6.252 1.250 165 HB3 CYS 25 1HB CYS 25 -4.414 6.258 2.774 166 H HIS 26 H HIS 26 -7.568 8.723 4.097 167 HA HIS 26 HA HIS 26 -6.091 10.685 2.501 168 HB2 HIS 26 2HB HIS 26 -8.586 10.840 2.350 169 HB3 HIS 26 1HB HIS 26 -8.648 11.093 4.087 170 HD1 HIS 26 1HD HIS 26 -8.013 12.877 0.889 171 HD2 HIS 26 2HD HIS 26 -7.660 13.607 4.961 172 HE1 HIS 26 1HE HIS 26 -7.731 15.379 1.128 173 H CYS 27 H CYS 27 -4.329 11.216 3.584 174 HA CYS 27 HA CYS 27 -4.625 11.873 6.401 175 HB2 CYS 27 2HB CYS 27 -2.343 10.298 5.190 176 HB3 CYS 27 1HB CYS 27 -2.478 10.786 6.875 177 H ARG 28 H ARG 28 -3.820 13.801 6.805 178 HA ARG 28 HA ARG 28 -2.890 15.448 4.742 179 HB2 ARG 28 2HB ARG 28 -2.454 17.134 6.551 180 HB3 ARG 28 1HB ARG 28 -4.086 16.499 6.486 181 HG2 ARG 28 2HG ARG 28 -3.679 15.106 8.401 182 HG3 ARG 28 1HG ARG 28 -1.967 15.542 8.401 183 HD2 ARG 28 2HD ARG 28 -4.255 17.459 8.795 184 HD3 ARG 28 1HD ARG 28 -3.259 16.782 10.087 185 HE ARG 28 HE ARG 28 -1.433 17.850 8.462 186 HH11 ARG 28 1HH1 ARG 28 -4.336 19.240 9.953 187 HH12 ARG 28 2HH1 ARG 28 -3.728 20.830 9.933 188 HH21 ARG 28 1HH2 ARG 28 -0.639 20.017 8.436 189 HH22 ARG 28 2HH2 ARG 28 -1.585 21.292 9.045 190 HN1 NH2 29 1H ARG 28 -1.046 15.153 3.757 191 HN2 NH2 29 2H ARG 28 0.488 14.926 4.518 Start of MODEL 20 1 H1 HIS 1 1HT HIS 1 7.714 -1.242 -4.551 2 H2 HIS 1 2HT HIS 1 6.371 -2.114 -5.045 3 H3 HIS 1 3HT HIS 1 6.917 -0.822 -5.987 4 HA HIS 1 HA HIS 1 7.504 -2.920 -6.957 5 HB2 HIS 1 2HB HIS 1 9.098 -1.012 -7.143 6 HB3 HIS 1 1HB HIS 1 9.915 -1.587 -5.698 7 HD1 HIS 1 1HD HIS 1 9.254 -2.682 -9.292 8 HD2 HIS 1 2HD HIS 1 11.849 -3.436 -6.134 9 HE1 HIS 1 1HE HIS 1 11.008 -4.205 -10.196 10 H GLY 2 H GLY 2 7.535 -5.019 -6.505 11 HA2 GLY 2 2HA GLY 2 8.066 -6.994 -5.426 12 HA3 GLY 2 1HA GLY 2 9.063 -6.081 -4.285 13 H GLU 3 H GLU 3 5.746 -6.604 -5.233 14 HA GLU 3 HA GLU 3 4.780 -5.463 -2.789 15 HB2 GLU 3 2HB GLU 3 3.270 -6.698 -5.076 16 HB3 GLU 3 1HB GLU 3 2.578 -5.757 -3.761 17 HG2 GLU 3 2HG GLU 3 4.462 -4.789 -5.895 18 HG3 GLU 3 1HG GLU 3 2.771 -4.338 -5.669 19 H GLY 4 H GLY 4 4.265 -6.483 -1.062 20 HA2 GLY 4 2HA GLY 4 4.074 -9.402 -1.110 21 HA3 GLY 4 1HA GLY 4 4.414 -8.413 0.309 22 H THR 5 H THR 5 2.621 -6.799 0.831 23 HA THR 5 HA THR 5 0.184 -8.340 0.940 24 HB THR 5 HB THR 5 0.912 -5.734 2.277 25 HG1 THR 5 1HG THR 5 1.829 -8.071 2.735 26 HG21 THR 5 3HG2 THR 5 -1.028 -6.169 3.733 27 HG22 THR 5 1HG2 THR 5 -1.426 -7.604 2.784 28 HG23 THR 5 2HG2 THR 5 -1.528 -5.999 2.058 29 H PHE 6 H PHE 6 0.745 -4.837 0.439 30 HA PHE 6 HA PHE 6 -1.148 -4.828 -1.712 31 HB2 PHE 6 2HB PHE 6 -2.550 -5.024 0.284 32 HB3 PHE 6 1HB PHE 6 -1.792 -3.596 0.957 33 HD1 PHE 6 1HD PHE 6 -2.707 -3.745 -2.626 34 HD2 PHE 6 2HD PHE 6 -3.865 -2.550 1.289 35 HE1 PHE 6 1HE PHE 6 -4.552 -2.461 -3.565 36 HE2 PHE 6 2HE PHE 6 -5.690 -1.248 0.368 37 HZ PHE 6 HZ PHE 6 -6.062 -1.190 -2.083 38 H THR 7 H THR 7 -0.328 -3.444 -3.021 39 HA THR 7 HA THR 7 1.710 -1.673 -2.665 40 HB THR 7 HB THR 7 -0.543 -1.573 -4.662 41 HG1 THR 7 1HG THR 7 1.822 -3.074 -4.394 42 HG21 THR 7 3HG2 THR 7 2.351 -0.735 -4.847 43 HG22 THR 7 1HG2 THR 7 0.960 0.345 -4.691 44 HG23 THR 7 2HG2 THR 7 1.141 -0.652 -6.143 45 H SER 8 H SER 8 -1.773 -1.098 -2.579 46 HA SER 8 HA SER 8 -1.387 1.709 -2.020 47 HB2 SER 8 2HB SER 8 -3.911 0.111 -2.399 48 HB3 SER 8 1HB SER 8 -3.739 1.867 -2.462 49 HG SER 8 HG SER 8 -3.795 0.715 -4.500 50 H ASP 9 H ASP 9 -0.530 -0.138 0.052 51 HA ASP 9 HA ASP 9 -2.384 -0.567 2.099 52 HB2 ASP 9 2HB ASP 9 0.048 -1.346 2.197 53 HB3 ASP 9 1HB ASP 9 0.424 0.352 2.566 54 H CYS 10 H CYS 10 -3.515 0.785 3.271 55 HA CYS 10 HA CYS 10 -3.623 3.489 2.674 56 HB2 CYS 10 2HB CYS 10 -5.427 1.977 3.695 57 HB3 CYS 10 1HB CYS 10 -4.669 2.347 5.244 58 H SER 11 H SER 11 -1.928 1.791 5.264 59 HA SER 11 HA SER 11 -1.351 4.106 6.744 60 HB2 SER 11 2HB SER 11 0.186 1.515 6.709 61 HB3 SER 11 1HB SER 11 0.105 2.692 8.021 62 HG SER 11 HG SER 11 -1.506 0.658 7.428 63 H LYS 12 H LYS 12 0.256 2.253 4.281 64 HA LYS 12 HA LYS 12 2.717 3.641 4.388 65 HB2 LYS 12 2HB LYS 12 2.508 1.382 3.441 66 HB3 LYS 12 1HB LYS 12 1.515 2.052 2.146 67 HG2 LYS 12 2HG LYS 12 3.350 3.385 1.370 68 HG3 LYS 12 1HG LYS 12 4.371 2.789 2.674 69 HD2 LYS 12 2HD LYS 12 4.150 0.529 1.802 70 HD3 LYS 12 1HD LYS 12 3.118 1.127 0.501 71 HE2 LYS 12 2HE LYS 12 4.920 2.570 -0.273 72 HE3 LYS 12 1HE LYS 12 5.966 1.985 1.017 73 HZ1 LYS 12 3HZ LYS 12 6.413 0.899 -1.086 74 HZ2 LYS 12 1HZ LYS 12 4.822 0.361 -1.170 75 HZ3 LYS 12 2HZ LYS 12 5.835 -0.237 0.032 76 H GLN 13 H GLN 13 -0.205 3.978 2.361 77 HA GLN 13 HA GLN 13 0.934 5.863 0.663 78 HB2 GLN 13 2HB GLN 13 -1.986 5.406 1.271 79 HB3 GLN 13 1HB GLN 13 -1.344 6.268 -0.121 80 HG2 GLN 13 2HG GLN 13 -1.078 3.328 0.495 81 HG3 GLN 13 1HG GLN 13 -1.952 4.075 -0.840 82 HE21 GLN 13 1HE2 GLN 13 1.121 3.219 0.418 83 HE22 GLN 13 2HE2 GLN 13 2.074 3.494 -0.982 84 H CYS 14 H CYS 14 -0.642 6.159 3.767 85 HA CYS 14 HA CYS 14 -0.674 8.994 3.535 86 HB2 CYS 14 2HB CYS 14 -1.264 7.155 5.833 87 HB3 CYS 14 1HB CYS 14 -1.215 8.898 6.056 88 H GLU 15 H GLU 15 1.618 6.655 4.761 89 HA GLU 15 HA GLU 15 3.266 8.633 5.990 90 HB2 GLU 15 2HB GLU 15 3.989 5.867 5.002 91 HB3 GLU 15 1HB GLU 15 5.063 6.902 5.930 92 HG2 GLU 15 2HG GLU 15 2.469 5.683 6.832 93 HG3 GLU 15 1HG GLU 15 4.093 5.302 7.404 94 H GLU 16 H GLU 16 3.078 7.245 2.779 95 HA GLU 16 HA GLU 16 5.344 8.652 1.753 96 HB2 GLU 16 2HB GLU 16 2.991 7.405 0.321 97 HB3 GLU 16 1HB GLU 16 4.374 8.104 -0.495 98 HG2 GLU 16 2HG GLU 16 5.805 6.421 0.667 99 HG3 GLU 16 1HG GLU 16 4.325 5.672 1.272 100 H GLY 17 H GLY 17 2.070 9.417 2.336 101 HA2 GLY 17 2HA GLY 17 1.104 11.537 2.402 102 HA3 GLY 17 1HA GLY 17 2.562 12.180 1.652 103 H ILE 18 H ILE 18 0.291 9.676 0.641 104 HA ILE 18 HA ILE 18 0.043 11.139 -1.876 105 HB ILE 18 HB ILE 18 -0.727 8.245 -1.362 106 HG12 ILE 18 2HG1 ILE 18 1.765 9.365 -2.673 107 HG13 ILE 18 1HG1 ILE 18 1.703 8.632 -1.076 108 HG21 ILE 18 1HG2 ILE 18 -0.714 8.108 -3.841 109 HG22 ILE 18 2HG2 ILE 18 -0.382 9.841 -3.918 110 HG23 ILE 18 3HG2 ILE 18 -1.902 9.260 -3.233 111 HD11 ILE 18 3HD1 ILE 18 0.997 6.516 -2.118 112 HD12 ILE 18 1HD1 ILE 18 2.575 7.066 -2.681 113 HD13 ILE 18 2HD1 ILE 18 1.153 7.276 -3.701 114 H GLY 19 H GLY 19 -2.285 8.846 -0.440 115 HA2 GLY 19 2HA GLY 19 -4.511 9.161 0.148 116 HA3 GLY 19 1HA GLY 19 -4.144 10.876 0.306 117 H HIS 20 H HIS 20 -3.639 9.032 -2.586 118 HA HIS 20 HA HIS 20 -5.754 10.508 -3.971 119 HB2 HIS 20 2HB HIS 20 -3.536 11.553 -4.346 120 HB3 HIS 20 1HB HIS 20 -2.886 9.997 -4.812 121 HD1 HIS 20 1HD HIS 20 -4.819 12.898 -6.118 122 HD2 HIS 20 2HD HIS 20 -3.493 9.179 -7.380 123 HE1 HIS 20 1HE HIS 20 -4.954 12.935 -8.638 124 H LYS 21 H LYS 21 -7.093 9.063 -4.874 125 HA LYS 21 HA LYS 21 -7.944 7.217 -5.934 126 HB2 LYS 21 2HB LYS 21 -5.144 6.117 -5.901 127 HB3 LYS 21 1HB LYS 21 -6.501 5.322 -6.670 128 HG2 LYS 21 2HG LYS 21 -6.663 7.133 -8.290 129 HG3 LYS 21 1HG LYS 21 -5.348 7.990 -7.479 130 HD2 LYS 21 2HD LYS 21 -5.142 5.267 -8.781 131 HD3 LYS 21 1HD LYS 21 -4.541 6.779 -9.464 132 HE2 LYS 21 2HE LYS 21 -2.992 7.026 -7.574 133 HE3 LYS 21 1HE LYS 21 -3.600 5.540 -6.860 134 HZ1 LYS 21 3HZ LYS 21 -2.170 5.763 -9.442 135 HZ2 LYS 21 1HZ LYS 21 -2.797 4.334 -8.779 136 HZ3 LYS 21 2HZ LYS 21 -1.575 5.156 -7.997 137 H TYR 22 H TYR 22 -7.077 7.608 -3.022 138 HA TYR 22 HA TYR 22 -7.714 4.874 -2.191 139 HB2 TYR 22 2HB TYR 22 -5.963 6.747 -0.570 140 HB3 TYR 22 1HB TYR 22 -6.205 5.021 -0.315 141 HD1 TYR 22 1HD TYR 22 -5.749 3.874 -2.941 142 HD2 TYR 22 2HD TYR 22 -3.689 7.079 -1.042 143 HE1 TYR 22 1HE TYR 22 -3.819 3.469 -4.358 144 HE2 TYR 22 2HE TYR 22 -1.770 6.687 -2.480 145 HH TYR 22 HH TYR 22 -0.785 4.895 -3.761 146 HA PRO 23 HA PRO 23 -10.993 7.772 -0.891 147 HB2 PRO 23 2HB PRO 23 -13.008 5.952 -0.929 148 HB3 PRO 23 1HB PRO 23 -12.354 6.698 -2.392 149 HG2 PRO 23 2HG PRO 23 -11.739 4.016 -1.252 150 HG3 PRO 23 1HG PRO 23 -12.097 4.481 -2.923 151 HD2 PRO 23 2HD PRO 23 -9.589 4.094 -2.039 152 HD3 PRO 23 1HD PRO 23 -9.980 5.277 -3.304 153 H PHE 24 H PHE 24 -9.549 5.242 0.652 154 HA PHE 24 HA PHE 24 -11.113 5.610 3.094 155 HB2 PHE 24 2HB PHE 24 -9.947 3.379 3.754 156 HB3 PHE 24 1HB PHE 24 -11.293 3.330 2.624 157 HD1 PHE 24 1HD PHE 24 -10.882 2.991 0.259 158 HD2 PHE 24 2HD PHE 24 -7.733 2.741 3.081 159 HE1 PHE 24 1HE PHE 24 -9.534 1.905 -1.408 160 HE2 PHE 24 2HE PHE 24 -6.324 1.610 1.410 161 HZ PHE 24 HZ PHE 24 -7.212 1.178 -0.857 162 H CYS 25 H CYS 25 -8.498 6.873 1.768 163 HA CYS 25 HA CYS 25 -6.987 6.837 4.286 164 HB2 CYS 25 2HB CYS 25 -5.827 7.069 1.519 165 HB3 CYS 25 1HB CYS 25 -4.935 7.046 3.033 166 H HIS 26 H HIS 26 -7.501 8.775 5.156 167 HA HIS 26 HA HIS 26 -7.328 11.108 3.409 168 HB2 HIS 26 2HB HIS 26 -9.247 10.893 5.087 169 HB3 HIS 26 1HB HIS 26 -8.043 11.035 6.360 170 HD1 HIS 26 1HD HIS 26 -10.250 13.064 4.317 171 HD2 HIS 26 2HD HIS 26 -6.591 13.603 6.219 172 HE1 HIS 26 1HE HIS 26 -9.882 15.549 4.418 173 H CYS 27 H CYS 27 -5.251 11.529 3.094 174 HA CYS 27 HA CYS 27 -3.394 11.173 5.322 175 HB2 CYS 27 2HB CYS 27 -2.776 11.475 2.378 176 HB3 CYS 27 1HB CYS 27 -1.658 11.005 3.647 177 H ARG 28 H ARG 28 -1.513 12.765 5.195 178 HA ARG 28 HA ARG 28 -2.501 15.443 5.319 179 HB2 ARG 28 2HB ARG 28 0.291 14.314 5.607 180 HB3 ARG 28 1HB ARG 28 -0.179 15.963 5.986 181 HG2 ARG 28 2HG ARG 28 -1.565 15.229 7.789 182 HG3 ARG 28 1HG ARG 28 -1.343 13.541 7.341 183 HD2 ARG 28 2HD ARG 28 1.034 13.713 7.836 184 HD3 ARG 28 1HD ARG 28 0.835 15.415 8.260 185 HE ARG 28 HE ARG 28 -0.859 14.356 9.933 186 HH11 ARG 28 1HH1 ARG 28 2.378 13.095 9.140 187 HH12 ARG 28 2HH1 ARG 28 2.628 12.459 10.700 188 HH21 ARG 28 1HH2 ARG 28 -0.475 13.478 12.014 189 HH22 ARG 28 2HH2 ARG 28 1.003 12.676 12.362 190 HN1 NH2 29 1H ARG 28 -2.992 16.172 3.319 191 HN2 NH2 29 2H ARG 28 -1.883 16.290 1.993
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