NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type |
5958 | 1i8y | 4971 | cing | 1-original | 2 | MR format | nomenclature mapping |
Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 1H HIS 1 HT1 HIS 1 -1.150 7.444 7.349 2 2H HIS 1 HT2 HIS 1 -1.706 8.563 6.209 3 3H HIS 1 HT3 HIS 1 -0.216 7.795 5.982 4 HA HIS 1 HA HIS 1 -1.294 5.668 5.722 5 1HB HIS 1 HB2 HIS 1 -3.257 6.696 7.212 6 2HB HIS 1 HB1 HIS 1 -3.965 6.988 5.627 7 HD1 HIS 1 HD1 HIS 1 -2.285 4.088 4.888 8 HD2 HIS 1 HD2 HIS 1 -5.539 4.850 7.356 9 HE1 HIS 1 HE1 HIS 1 -3.474 1.885 5.132 10 HE2 HIS 1 HE2 HIS 1 -5.485 2.389 6.563 11 H CYS 2 HN CYS 2 -2.365 4.981 3.689 12 HA CYS 2 HA CYS 2 -1.908 6.989 1.597 13 1HB CYS 2 HB2 CYS 2 -1.853 4.950 0.082 14 2HB CYS 2 HB1 CYS 2 -0.536 5.085 1.242 15 H ASP 3 HN ASP 3 -4.191 7.590 2.644 16 HA ASP 3 HA ASP 3 -6.194 6.494 0.792 17 1HB ASP 3 HB2 ASP 3 -6.214 6.023 3.519 18 2HB ASP 3 HB1 ASP 3 -7.319 7.382 3.338 19 H ALA 4 HN ALA 4 -4.468 8.980 0.987 20 HA ALA 4 HA ALA 4 -6.647 10.879 0.499 21 1HB ALA 4 HB1 ALA 4 -4.269 11.385 2.278 22 2HB ALA 4 HB2 ALA 4 -5.973 11.407 2.729 23 3HB ALA 4 HB3 ALA 4 -5.328 12.654 1.662 24 H ALA 5 HN ALA 5 -3.754 9.464 -0.440 25 HA ALA 5 HA ALA 5 -3.546 11.276 -2.708 26 1HB ALA 5 HB1 ALA 5 -0.938 10.625 -1.485 27 2HB ALA 5 HB2 ALA 5 -1.926 11.819 -0.642 28 3HB ALA 5 HB3 ALA 5 -1.468 12.082 -2.325 29 H THR 6 HN THR 6 -4.036 8.318 -1.812 30 HA THR 6 HA THR 6 -2.649 7.173 -4.115 31 HB THR 6 HB THR 6 -2.585 5.857 -1.392 32 HG1 THR 6 HG1 THR 6 -1.106 7.596 -1.527 33 1HG2 THR 6 HG21 THR 6 -2.535 4.641 -3.834 34 2HG2 THR 6 HG22 THR 6 -1.788 3.994 -2.373 35 3HG2 THR 6 HG23 THR 6 -0.817 4.903 -3.531 36 H ILE 7 HN ILE 7 -4.873 6.474 -1.427 37 HA ILE 7 HA ILE 7 -6.822 5.307 -1.309 38 HB ILE 7 HB ILE 7 -7.313 5.883 -4.210 39 1HG1 ILE 7 HG12 ILE 7 -8.162 8.002 -2.384 40 2HG1 ILE 7 HG11 ILE 7 -6.410 7.847 -2.478 41 1HG2 ILE 7 HG21 ILE 7 -8.983 5.613 -1.735 42 2HG2 ILE 7 HG22 ILE 7 -9.083 4.707 -3.245 43 3HG2 ILE 7 HG23 ILE 7 -9.608 6.390 -3.190 44 1HD1 ILE 7 HD11 ILE 7 -7.138 9.453 -4.089 45 2HD1 ILE 7 HD12 ILE 7 -8.314 8.322 -4.756 46 3HD1 ILE 7 HD13 ILE 7 -6.588 8.013 -4.945 47 H CYS 8 HN CYS 8 -5.631 3.303 -1.102 48 HA CYS 8 HA CYS 8 -5.082 1.654 -3.358 49 1HB CYS 8 HB2 CYS 8 -5.271 1.083 -0.397 50 2HB CYS 8 HB1 CYS 8 -4.880 -0.161 -1.580 51 HA PRO 9 HA PRO 9 -8.875 -0.310 -4.441 52 1HB PRO 9 HB2 PRO 9 -7.612 -2.904 -3.671 53 2HB PRO 9 HB1 PRO 9 -8.456 -2.462 -5.160 54 1HG PRO 9 HG2 PRO 9 -5.799 -2.616 -5.100 55 2HG PRO 9 HG1 PRO 9 -6.619 -1.348 -6.028 56 1HD PRO 9 HD2 PRO 9 -5.167 -1.161 -3.437 57 2HD PRO 9 HD1 PRO 9 -5.325 0.039 -4.734 58 H ASP 10 HN ASP 10 -10.683 -1.525 -3.578 59 HA ASP 10 HA ASP 10 -11.158 -1.010 -0.853 60 1HB ASP 10 HB2 ASP 10 -13.267 -2.185 -1.172 61 2HB ASP 10 HB1 ASP 10 -12.944 -1.142 -2.554 62 H GLY 11 HN GLY 11 -10.748 -2.139 0.931 63 1HA GLY 11 HA2 GLY 11 -10.276 -3.911 2.325 64 2HA GLY 11 HA1 GLY 11 -10.693 -4.992 1.005 65 H THR 12 HN THR 12 -8.199 -2.507 0.868 66 HA THR 12 HA THR 12 -6.145 -4.609 0.968 67 HB THR 12 HB THR 12 -4.976 -3.741 -0.924 68 HG1 THR 12 HG1 THR 12 -5.760 -1.483 -0.425 69 1HG2 THR 12 HG21 THR 12 -6.582 -5.258 -1.692 70 2HG2 THR 12 HG22 THR 12 -6.818 -3.846 -2.721 71 3HG2 THR 12 HG23 THR 12 -7.916 -4.149 -1.375 72 H THR 13 HN THR 13 -4.031 -3.881 1.548 73 HA THR 13 HA THR 13 -3.972 -1.224 2.822 74 HB THR 13 HB THR 13 -4.160 -2.777 4.629 75 HG1 THR 13 HG1 THR 13 -2.612 -1.701 5.574 76 1HG2 THR 13 HG21 THR 13 -2.304 -4.570 4.839 77 2HG2 THR 13 HG22 THR 13 -2.114 -4.350 3.099 78 3HG2 THR 13 HG23 THR 13 -3.662 -4.881 3.757 79 H CYS 14 HN CYS 14 -1.975 -0.148 2.833 80 HA CYS 14 HA CYS 14 0.008 -1.259 0.959 81 1HB CYS 14 HB2 CYS 14 0.389 0.851 0.070 82 2HB CYS 14 HB1 CYS 14 -1.344 0.889 0.376 83 H SER 15 HN SER 15 2.171 -1.105 1.427 84 HA SER 15 HA SER 15 2.943 0.020 4.022 85 1HB SER 15 HB2 SER 15 3.044 -2.074 4.866 86 2HB SER 15 HB1 SER 15 2.957 -2.817 3.270 87 HG SER 15 HG SER 15 5.148 -2.561 3.041 88 H LEU 16 HN LEU 16 5.078 0.736 4.148 89 HA LEU 16 HA LEU 16 6.270 1.400 1.618 90 1HB LEU 16 HB2 LEU 16 6.281 3.039 3.391 91 2HB LEU 16 HB1 LEU 16 7.129 1.939 4.460 92 HG LEU 16 HG LEU 16 9.106 2.050 2.980 93 1HD1 LEU 16 HD11 LEU 16 8.532 4.399 1.522 94 2HD1 LEU 16 HD12 LEU 16 7.238 3.247 1.194 95 3HD1 LEU 16 HD13 LEU 16 8.917 2.794 0.902 96 1HD2 LEU 16 HD21 LEU 16 7.960 4.370 4.399 97 2HD2 LEU 16 HD22 LEU 16 9.333 4.700 3.342 98 3HD2 LEU 16 HD23 LEU 16 9.487 3.525 4.649 99 H SER 17 HN SER 17 8.070 0.587 0.693 100 HA SER 17 HA SER 17 9.125 -1.894 1.815 101 1HB SER 17 HB2 SER 17 8.426 -1.149 -0.762 102 2HB SER 17 HB1 SER 17 10.188 -1.080 -0.783 103 HG SER 17 HG SER 17 9.249 -3.296 0.491 104 HA PRO 18 HA PRO 18 13.003 -0.246 3.109 105 1HB PRO 18 HB2 PRO 18 14.774 -2.133 2.193 106 2HB PRO 18 HB1 PRO 18 13.777 -2.329 3.639 107 1HG PRO 18 HG2 PRO 18 13.336 -3.382 0.875 108 2HG PRO 18 HG1 PRO 18 13.078 -4.184 2.435 109 1HD PRO 18 HD2 PRO 18 11.040 -3.155 1.011 110 2HD PRO 18 HD1 PRO 18 11.051 -3.127 2.786 111 H TYR 19 HN TYR 19 12.254 -0.645 -0.165 112 HA TYR 19 HA TYR 19 14.725 0.633 -1.082 113 1HB TYR 19 HB2 TYR 19 12.545 -0.916 -2.407 114 2HB TYR 19 HB1 TYR 19 13.418 0.272 -3.367 115 HD1 TYR 19 HD1 TYR 19 15.585 -0.189 -4.194 116 HD2 TYR 19 HD2 TYR 19 13.830 -2.783 -1.314 117 HE1 TYR 19 HE1 TYR 19 17.389 -1.817 -4.570 118 HE2 TYR 19 HE2 TYR 19 15.629 -4.418 -1.681 119 HH TYR 19 HH TYR 19 17.969 -4.427 -2.511 120 H GLY 20 HN GLY 20 11.412 1.278 -0.413 121 1HA GLY 20 HA2 GLY 20 10.720 3.562 -0.070 122 2HA GLY 20 HA1 GLY 20 11.787 4.035 -1.383 123 H VAL 21 HN VAL 21 9.395 1.417 -1.253 124 HA VAL 21 HA VAL 21 7.894 2.793 -3.384 125 HB VAL 21 HB VAL 21 8.091 -0.201 -3.269 126 1HG1 VAL 21 HG11 VAL 21 7.893 0.729 -5.891 127 2HG1 VAL 21 HG12 VAL 21 6.819 1.764 -4.950 128 3HG1 VAL 21 HG13 VAL 21 6.612 0.013 -4.914 129 1HG2 VAL 21 HG21 VAL 21 9.775 1.011 -5.297 130 2HG2 VAL 21 HG22 VAL 21 10.139 -0.278 -4.149 131 3HG2 VAL 21 HG23 VAL 21 10.309 1.409 -3.664 132 H TRP 22 HN TRP 22 5.653 2.474 -3.422 133 HA TRP 22 HA TRP 22 4.533 1.307 -0.958 134 1HB TRP 22 HB2 TRP 22 3.582 3.688 -2.562 135 2HB TRP 22 HB1 TRP 22 2.661 2.953 -1.254 136 HD1 TRP 22 HD1 TRP 22 5.737 5.123 -1.901 137 HE1 TRP 22 HE1 TRP 22 6.478 6.189 0.321 138 HE3 TRP 22 HE3 TRP 22 2.639 2.595 1.285 139 HZ2 TRP 22 HZ2 TRP 22 5.835 5.985 3.063 140 HZ3 TRP 22 HZ3 TRP 22 2.765 3.089 3.692 141 HH2 TRP 22 HH2 TRP 22 4.331 4.749 4.561 142 H TYR 23 HN TYR 23 3.170 -0.336 -1.214 143 HA TYR 23 HA TYR 23 1.604 -0.563 -3.669 144 1HB TYR 23 HB2 TYR 23 2.214 -3.018 -3.797 145 2HB TYR 23 HB1 TYR 23 3.489 -1.895 -4.253 146 HD1 TYR 23 HD1 TYR 23 5.281 -1.358 -2.510 147 HD2 TYR 23 HD2 TYR 23 2.574 -4.618 -2.123 148 HE1 TYR 23 HE1 TYR 23 6.797 -2.417 -0.890 149 HE2 TYR 23 HE2 TYR 23 4.082 -5.685 -0.501 150 HH TYR 23 HH TYR 23 7.281 -4.658 -0.012 151 H CYS 24 HN CYS 24 -0.288 -1.800 -3.460 152 HA CYS 24 HA CYS 24 -1.004 -2.436 -0.673 153 1HB CYS 24 HB2 CYS 24 -3.222 -2.039 -2.559 154 2HB CYS 24 HB1 CYS 24 -3.002 -1.412 -0.929 155 H SER 25 HN SER 25 -2.245 -4.283 -0.254 156 HA SER 25 HA SER 25 -2.592 -6.175 -2.467 157 1HB SER 25 HB2 SER 25 -1.664 -8.004 -1.103 158 2HB SER 25 HB1 SER 25 -0.461 -6.747 -1.391 159 HG SER 25 HG SER 25 -0.544 -7.469 0.807 160 HA PRO 26 HA PRO 26 -6.494 -6.720 -0.425 161 1HB PRO 26 HB2 PRO 26 -7.032 -9.027 -2.070 162 2HB PRO 26 HB1 PRO 26 -7.679 -7.393 -2.225 163 1HG PRO 26 HG2 PRO 26 -5.963 -8.537 -4.031 164 2HG PRO 26 HG1 PRO 26 -6.122 -6.790 -3.781 165 1HD PRO 26 HD2 PRO 26 -4.043 -8.675 -2.736 166 2HD PRO 26 HD1 PRO 26 -3.856 -7.020 -3.357 167 H PHE 27 HN PHE 27 -3.961 -8.329 0.418 168 HA PHE 27 HA PHE 27 -5.457 -10.265 2.022 169 1HB PHE 27 HB2 PHE 27 -3.483 -11.880 1.665 170 2HB PHE 27 HB1 PHE 27 -4.666 -11.729 0.370 171 HD1 PHE 27 HD1 PHE 27 -4.038 -10.997 -1.772 172 HD2 PHE 27 HD2 PHE 27 -1.295 -10.682 1.466 173 HE1 PHE 27 HE1 PHE 27 -2.237 -10.447 -3.356 174 HE2 PHE 27 HE2 PHE 27 0.510 -10.130 -0.111 175 HZ PHE 27 HZ PHE 27 0.040 -10.013 -2.526 176 H SER 28 HN SER 28 -4.398 -7.710 2.697 177 HA SER 28 HA SER 28 -3.185 -6.661 4.306 178 1HB SER 28 HB2 SER 28 -2.775 -9.357 5.591 179 2HB SER 28 HB1 SER 28 -2.925 -7.783 6.372 180 HG SER 28 HG SER 28 -5.134 -7.896 5.229 Start of MODEL 2 1 1H HIS 1 HT1 HIS 1 2.539 8.909 2.380 2 2H HIS 1 HT2 HIS 1 3.313 7.664 1.537 3 3H HIS 1 HT3 HIS 1 3.666 7.925 3.170 4 HA HIS 1 HA HIS 1 2.169 5.993 2.683 5 1HB HIS 1 HB2 HIS 1 2.436 7.279 4.874 6 2HB HIS 1 HB1 HIS 1 0.952 8.123 4.446 7 HD1 HIS 1 HD1 HIS 1 1.039 4.561 3.515 8 HD2 HIS 1 HD2 HIS 1 -0.189 6.852 6.756 9 HE1 HIS 1 HE1 HIS 1 -0.421 3.047 4.893 10 HE2 HIS 1 HE2 HIS 1 -1.215 4.479 6.808 11 H CYS 2 HN CYS 2 -0.116 5.417 2.455 12 HA CYS 2 HA CYS 2 -1.375 7.030 0.378 13 1HB CYS 2 HB2 CYS 2 -2.612 4.483 1.270 14 2HB CYS 2 HB1 CYS 2 -2.380 5.114 -0.357 15 H ASP 3 HN ASP 3 -2.247 8.745 1.548 16 HA ASP 3 HA ASP 3 -4.800 8.214 2.752 17 1HB ASP 3 HB2 ASP 3 -3.050 7.905 4.608 18 2HB ASP 3 HB1 ASP 3 -2.809 9.646 4.502 19 H ALA 4 HN ALA 4 -6.027 9.682 1.792 20 HA ALA 4 HA ALA 4 -6.775 11.629 0.885 21 1HB ALA 4 HB1 ALA 4 -6.678 12.433 3.146 22 2HB ALA 4 HB2 ALA 4 -6.123 13.714 2.067 23 3HB ALA 4 HB3 ALA 4 -4.954 12.775 2.996 24 H ALA 5 HN ALA 5 -4.759 10.410 -0.569 25 HA ALA 5 HA ALA 5 -3.820 12.607 -2.138 26 1HB ALA 5 HB1 ALA 5 -1.918 11.160 -0.351 27 2HB ALA 5 HB2 ALA 5 -2.006 12.876 -0.749 28 3HB ALA 5 HB3 ALA 5 -1.369 11.729 -1.927 29 H THR 6 HN THR 6 -3.233 9.169 -1.416 30 HA THR 6 HA THR 6 -3.299 8.638 -4.314 31 HB THR 6 HB THR 6 -2.093 6.817 -2.235 32 HG1 THR 6 HG1 THR 6 -1.124 9.073 -2.579 33 1HG2 THR 6 HG21 THR 6 -2.764 6.005 -4.574 34 2HG2 THR 6 HG22 THR 6 -1.117 5.673 -4.036 35 3HG2 THR 6 HG23 THR 6 -1.428 6.997 -5.160 36 H ILE 7 HN ILE 7 -3.955 6.917 -1.258 37 HA ILE 7 HA ILE 7 -5.649 5.552 -0.600 38 HB ILE 7 HB ILE 7 -7.253 6.673 -2.896 39 1HG1 ILE 7 HG12 ILE 7 -7.150 7.728 -0.066 40 2HG1 ILE 7 HG11 ILE 7 -6.221 8.426 -1.389 41 1HG2 ILE 7 HG21 ILE 7 -9.094 6.240 -1.114 42 2HG2 ILE 7 HG22 ILE 7 -7.903 5.148 -0.409 43 3HG2 ILE 7 HG23 ILE 7 -8.466 4.892 -2.061 44 1HD1 ILE 7 HD11 ILE 7 -8.789 8.330 -2.384 45 2HD1 ILE 7 HD12 ILE 7 -7.970 9.747 -1.727 46 3HD1 ILE 7 HD13 ILE 7 -9.009 8.769 -0.690 47 H CYS 8 HN CYS 8 -5.096 3.497 -0.918 48 HA CYS 8 HA CYS 8 -4.813 2.367 -3.554 49 1HB CYS 8 HB2 CYS 8 -4.376 1.423 -0.755 50 2HB CYS 8 HB1 CYS 8 -4.580 0.214 -2.018 51 HA PRO 9 HA PRO 9 -8.703 0.503 -4.468 52 1HB PRO 9 HB2 PRO 9 -7.420 -2.158 -3.981 53 2HB PRO 9 HB1 PRO 9 -8.433 -1.631 -5.331 54 1HG PRO 9 HG2 PRO 9 -5.794 -1.790 -5.610 55 2HG PRO 9 HG1 PRO 9 -6.705 -0.456 -6.342 56 1HD PRO 9 HD2 PRO 9 -4.929 -0.454 -3.958 57 2HD PRO 9 HD1 PRO 9 -5.263 0.844 -5.120 58 H ASP 10 HN ASP 10 -10.523 -0.295 -3.441 59 HA ASP 10 HA ASP 10 -10.571 -0.207 -0.633 60 1HB ASP 10 HB2 ASP 10 -12.905 -0.868 -0.819 61 2HB ASP 10 HB1 ASP 10 -12.518 0.310 -2.069 62 H GLY 11 HN GLY 11 -10.468 -1.734 0.923 63 1HA GLY 11 HA2 GLY 11 -10.425 -3.845 1.888 64 2HA GLY 11 HA1 GLY 11 -10.731 -4.544 0.306 65 H THR 12 HN THR 12 -8.180 -2.352 0.192 66 HA THR 12 HA THR 12 -6.202 -4.501 0.587 67 HB THR 12 HB THR 12 -5.071 -4.023 -1.375 68 HG1 THR 12 HG1 THR 12 -4.846 -1.795 -1.160 69 1HG2 THR 12 HG21 THR 12 -7.959 -3.407 -2.008 70 2HG2 THR 12 HG22 THR 12 -7.208 -5.002 -1.969 71 3HG2 THR 12 HG23 THR 12 -6.731 -3.832 -3.200 72 H THR 13 HN THR 13 -4.131 -3.866 1.292 73 HA THR 13 HA THR 13 -3.999 -1.135 2.397 74 HB THR 13 HB THR 13 -4.243 -2.684 4.228 75 HG1 THR 13 HG1 THR 13 -2.590 -1.876 5.352 76 1HG2 THR 13 HG21 THR 13 -3.586 -4.762 3.272 77 2HG2 THR 13 HG22 THR 13 -2.465 -4.439 4.595 78 3HG2 THR 13 HG23 THR 13 -1.963 -4.165 2.926 79 H CYS 14 HN CYS 14 -1.925 -0.142 2.485 80 HA CYS 14 HA CYS 14 -0.004 -1.294 0.572 81 1HB CYS 14 HB2 CYS 14 0.721 1.109 0.225 82 2HB CYS 14 HB1 CYS 14 -0.878 0.696 -0.383 83 H SER 15 HN SER 15 1.953 -1.783 1.295 84 HA SER 15 HA SER 15 2.825 -0.631 3.865 85 1HB SER 15 HB2 SER 15 4.021 -3.193 2.972 86 2HB SER 15 HB1 SER 15 3.549 -2.671 4.589 87 HG SER 15 HG SER 15 2.172 -4.155 2.793 88 H LEU 16 HN LEU 16 4.999 -0.053 4.096 89 HA LEU 16 HA LEU 16 6.281 0.736 1.632 90 1HB LEU 16 HB2 LEU 16 6.166 1.845 4.114 91 2HB LEU 16 HB1 LEU 16 7.740 1.076 4.173 92 HG LEU 16 HG LEU 16 6.859 3.088 2.100 93 1HD1 LEU 16 HD11 LEU 16 7.280 3.814 4.549 94 2HD1 LEU 16 HD12 LEU 16 8.046 4.711 3.238 95 3HD1 LEU 16 HD13 LEU 16 8.977 3.531 4.160 96 1HD2 LEU 16 HD21 LEU 16 9.479 1.674 2.557 97 2HD2 LEU 16 HD22 LEU 16 9.295 3.102 1.538 98 3HD2 LEU 16 HD23 LEU 16 8.456 1.607 1.122 99 H SER 17 HN SER 17 7.578 -0.572 0.547 100 HA SER 17 HA SER 17 8.678 -2.949 1.698 101 1HB SER 17 HB2 SER 17 8.955 -3.595 -0.447 102 2HB SER 17 HB1 SER 17 8.044 -2.144 -0.861 103 HG SER 17 HG SER 17 9.998 -2.206 -2.001 104 HA PRO 18 HA PRO 18 12.635 -1.633 3.129 105 1HB PRO 18 HB2 PRO 18 14.306 -3.509 1.975 106 2HB PRO 18 HB1 PRO 18 13.374 -3.763 3.454 107 1HG PRO 18 HG2 PRO 18 12.752 -4.602 0.653 108 2HG PRO 18 HG1 PRO 18 12.517 -5.490 2.170 109 1HD PRO 18 HD2 PRO 18 10.471 -4.292 0.923 110 2HD PRO 18 HD1 PRO 18 10.579 -4.327 2.696 111 H TYR 19 HN TYR 19 11.906 -1.786 -0.194 112 HA TYR 19 HA TYR 19 14.410 -0.591 -1.062 113 1HB TYR 19 HB2 TYR 19 11.979 -1.671 -2.418 114 2HB TYR 19 HB1 TYR 19 12.958 -0.489 -3.281 115 HD1 TYR 19 HD1 TYR 19 13.025 -3.822 -1.677 116 HD2 TYR 19 HD2 TYR 19 15.025 -1.102 -4.266 117 HE1 TYR 19 HE1 TYR 19 14.565 -5.612 -2.357 118 HE2 TYR 19 HE2 TYR 19 16.571 -2.885 -4.955 119 HH TYR 19 HH TYR 19 17.168 -5.007 -4.702 120 H GLY 20 HN GLY 20 11.001 0.283 -0.711 121 1HA GLY 20 HA2 GLY 20 10.687 2.615 0.148 122 2HA GLY 20 HA1 GLY 20 11.763 3.104 -1.152 123 H VAL 21 HN VAL 21 9.166 0.712 -1.296 124 HA VAL 21 HA VAL 21 7.677 2.515 -3.083 125 HB VAL 21 HB VAL 21 8.918 0.807 -4.391 126 1HG1 VAL 21 HG11 VAL 21 9.089 -1.123 -3.173 127 2HG1 VAL 21 HG12 VAL 21 7.744 -1.541 -4.234 128 3HG1 VAL 21 HG13 VAL 21 7.433 -1.025 -2.576 129 1HG2 VAL 21 HG21 VAL 21 6.451 -0.226 -5.171 130 2HG2 VAL 21 HG22 VAL 21 7.248 1.215 -5.802 131 3HG2 VAL 21 HG23 VAL 21 6.087 1.356 -4.483 132 H TRP 22 HN TRP 22 5.406 2.183 -3.169 133 HA TRP 22 HA TRP 22 4.337 0.732 -0.834 134 1HB TRP 22 HB2 TRP 22 3.336 3.229 -2.219 135 2HB TRP 22 HB1 TRP 22 2.404 2.348 -1.015 136 HD1 TRP 22 HD1 TRP 22 5.553 4.525 -1.347 137 HE1 TRP 22 HE1 TRP 22 6.142 5.453 0.981 138 HE3 TRP 22 HE3 TRP 22 2.155 1.923 1.448 139 HZ2 TRP 22 HZ2 TRP 22 5.279 5.123 3.650 140 HZ3 TRP 22 HZ3 TRP 22 2.101 2.286 3.881 141 HH2 TRP 22 HH2 TRP 22 3.633 3.854 4.958 142 H TYR 23 HN TYR 23 3.193 -1.031 -1.339 143 HA TYR 23 HA TYR 23 1.683 -1.036 -3.867 144 1HB TYR 23 HB2 TYR 23 2.140 -3.583 -3.829 145 2HB TYR 23 HB1 TYR 23 3.420 -2.508 -4.376 146 HD1 TYR 23 HD1 TYR 23 2.210 -4.264 -1.312 147 HD2 TYR 23 HD2 TYR 23 5.538 -2.685 -3.442 148 HE1 TYR 23 HE1 TYR 23 3.731 -5.237 0.356 149 HE2 TYR 23 HE2 TYR 23 7.068 -3.653 -1.779 150 HH TYR 23 HH TYR 23 6.759 -5.834 -0.043 151 H CYS 24 HN CYS 24 -0.312 -2.057 -3.860 152 HA CYS 24 HA CYS 24 -1.318 -2.828 -1.200 153 1HB CYS 24 HB2 CYS 24 -3.504 -2.079 -2.825 154 2HB CYS 24 HB1 CYS 24 -2.875 -1.240 -1.411 155 H SER 25 HN SER 25 -2.375 -4.725 -1.007 156 HA SER 25 HA SER 25 -3.312 -6.122 -3.385 157 1HB SER 25 HB2 SER 25 -0.805 -6.721 -2.263 158 2HB SER 25 HB1 SER 25 -1.884 -8.009 -1.727 159 HG SER 25 HG SER 25 -0.884 -8.412 -3.781 160 HA PRO 26 HA PRO 26 -6.423 -7.142 -0.369 161 1HB PRO 26 HB2 PRO 26 -8.058 -8.566 -1.946 162 2HB PRO 26 HB1 PRO 26 -7.871 -6.819 -2.142 163 1HG PRO 26 HG2 PRO 26 -6.650 -9.045 -3.722 164 2HG PRO 26 HG1 PRO 26 -7.329 -7.511 -4.291 165 1HD PRO 26 HD2 PRO 26 -4.639 -7.986 -3.945 166 2HD PRO 26 HD1 PRO 26 -5.383 -6.376 -3.909 167 H PHE 27 HN PHE 27 -5.373 -8.500 1.080 168 HA PHE 27 HA PHE 27 -5.704 -11.366 0.547 169 1HB PHE 27 HB2 PHE 27 -3.509 -11.653 1.900 170 2HB PHE 27 HB1 PHE 27 -3.402 -11.213 0.200 171 HD1 PHE 27 HD1 PHE 27 -3.653 -9.544 3.532 172 HD2 PHE 27 HD2 PHE 27 -1.941 -9.542 -0.364 173 HE1 PHE 27 HE1 PHE 27 -2.298 -7.582 4.134 174 HE2 PHE 27 HE2 PHE 27 -0.581 -7.579 0.232 175 HZ PHE 27 HZ PHE 27 -0.759 -6.597 2.483 176 H SER 28 HN SER 28 -5.110 -12.553 2.774 177 HA SER 28 HA SER 28 -5.898 -13.058 4.848 178 1HB SER 28 HB2 SER 28 -4.289 -11.108 5.304 179 2HB SER 28 HB1 SER 28 -5.735 -10.114 5.478 180 HG SER 28 HG SER 28 -4.913 -12.322 7.038 Start of MODEL 3 1 1H HIS 1 HT1 HIS 1 -1.584 -9.682 1.309 2 2H HIS 1 HT2 HIS 1 -2.973 -8.918 1.897 3 3H HIS 1 HT3 HIS 1 -2.082 -9.942 2.906 4 HA HIS 1 HA HIS 1 -1.715 -7.171 2.338 5 1HB HIS 1 HB2 HIS 1 -1.791 -8.793 4.518 6 2HB HIS 1 HB1 HIS 1 -0.052 -8.589 4.331 7 HD1 HIS 1 HD1 HIS 1 -0.774 -5.529 3.163 8 HD2 HIS 1 HD2 HIS 1 -1.490 -7.204 6.897 9 HE1 HIS 1 HE1 HIS 1 -1.000 -3.584 4.739 10 HE2 HIS 1 HE2 HIS 1 -1.339 -4.625 7.008 11 H CYS 2 HN CYS 2 0.462 -6.172 2.437 12 HA CYS 2 HA CYS 2 2.410 -7.728 0.866 13 1HB CYS 2 HB2 CYS 2 3.098 -5.643 -0.196 14 2HB CYS 2 HB1 CYS 2 1.372 -5.892 -0.416 15 H ASP 3 HN ASP 3 4.501 -5.832 1.019 16 HA ASP 3 HA ASP 3 6.292 -5.278 2.298 17 1HB ASP 3 HB2 ASP 3 4.027 -4.338 3.709 18 2HB ASP 3 HB1 ASP 3 5.099 -5.062 4.904 19 H ALA 4 HN ALA 4 5.535 -8.038 1.986 20 HA ALA 4 HA ALA 4 7.252 -9.183 3.981 21 1HB ALA 4 HB1 ALA 4 5.752 -10.620 5.067 22 2HB ALA 4 HB2 ALA 4 4.474 -10.318 3.889 23 3HB ALA 4 HB3 ALA 4 4.927 -9.061 5.040 24 H ALA 5 HN ALA 5 5.438 -9.279 1.086 25 HA ALA 5 HA ALA 5 7.117 -11.402 0.049 26 1HB ALA 5 HB1 ALA 5 5.441 -12.914 -0.550 27 2HB ALA 5 HB2 ALA 5 4.154 -11.741 -0.270 28 3HB ALA 5 HB3 ALA 5 5.018 -12.443 1.097 29 H THR 6 HN THR 6 4.531 -9.068 -0.469 30 HA THR 6 HA THR 6 5.119 -8.949 -3.329 31 HB THR 6 HB THR 6 3.022 -7.430 -1.765 32 HG1 THR 6 HG1 THR 6 2.518 -9.637 -3.460 33 1HG2 THR 6 HG21 THR 6 2.022 -7.427 -4.185 34 2HG2 THR 6 HG22 THR 6 3.703 -7.660 -4.666 35 3HG2 THR 6 HG23 THR 6 3.242 -6.237 -3.731 36 H ILE 7 HN ILE 7 4.593 -6.538 -0.754 37 HA ILE 7 HA ILE 7 5.606 -4.566 -0.262 38 HB ILE 7 HB ILE 7 7.898 -5.673 -1.890 39 1HG1 ILE 7 HG12 ILE 7 7.868 -5.510 1.095 40 2HG1 ILE 7 HG11 ILE 7 6.983 -6.816 0.314 41 1HG2 ILE 7 HG21 ILE 7 7.989 -3.464 0.152 42 2HG2 ILE 7 HG22 ILE 7 7.869 -3.180 -1.584 43 3HG2 ILE 7 HG23 ILE 7 9.281 -4.002 -0.921 44 1HD1 ILE 7 HD11 ILE 7 9.711 -6.709 0.929 45 2HD1 ILE 7 HD12 ILE 7 9.596 -6.607 -0.828 46 3HD1 ILE 7 HD13 ILE 7 8.852 -7.958 0.028 47 H CYS 8 HN CYS 8 5.055 -2.657 -1.054 48 HA CYS 8 HA CYS 8 4.475 -2.314 -3.839 49 1HB CYS 8 HB2 CYS 8 4.020 -0.839 -1.353 50 2HB CYS 8 HB1 CYS 8 4.384 0.211 -2.718 51 HA PRO 9 HA PRO 9 8.216 -0.780 -5.580 52 1HB PRO 9 HB2 PRO 9 6.633 1.641 -6.334 53 2HB PRO 9 HB1 PRO 9 7.687 0.631 -7.332 54 1HG PRO 9 HG2 PRO 9 5.040 0.407 -7.501 55 2HG PRO 9 HG1 PRO 9 6.083 -1.025 -7.584 56 1HD PRO 9 HD2 PRO 9 4.353 -0.068 -5.359 57 2HD PRO 9 HD1 PRO 9 4.784 -1.725 -5.825 58 H ASP 10 HN ASP 10 9.918 0.311 -4.783 59 HA ASP 10 HA ASP 10 11.179 1.692 -3.494 60 1HB ASP 10 HB2 ASP 10 8.861 3.624 -3.503 61 2HB ASP 10 HB1 ASP 10 10.577 3.990 -3.343 62 H GLY 11 HN GLY 11 10.696 3.364 -1.405 63 1HA GLY 11 HA2 GLY 11 9.953 1.495 0.656 64 2HA GLY 11 HA1 GLY 11 10.529 3.139 0.894 65 H THR 12 HN THR 12 7.683 1.395 -0.332 66 HA THR 12 HA THR 12 5.991 3.321 1.115 67 HB THR 12 HB THR 12 4.361 3.294 -0.696 68 HG1 THR 12 HG1 THR 12 6.167 1.420 -1.778 69 1HG2 THR 12 HG21 THR 12 6.136 4.148 -2.559 70 2HG2 THR 12 HG22 THR 12 7.122 4.237 -1.099 71 3HG2 THR 12 HG23 THR 12 5.598 5.119 -1.189 72 H THR 13 HN THR 13 3.904 2.518 1.737 73 HA THR 13 HA THR 13 3.834 -0.419 1.967 74 HB THR 13 HB THR 13 4.109 0.922 4.115 75 HG1 THR 13 HG1 THR 13 3.107 -1.284 3.817 76 1HG2 THR 13 HG21 THR 13 2.218 2.552 3.212 77 2HG2 THR 13 HG22 THR 13 2.447 2.261 4.937 78 3HG2 THR 13 HG23 THR 13 1.176 1.410 4.060 79 H CYS 14 HN CYS 14 1.771 -1.454 1.836 80 HA CYS 14 HA CYS 14 -0.209 0.136 0.341 81 1HB CYS 14 HB2 CYS 14 -0.707 -1.717 -0.993 82 2HB CYS 14 HB1 CYS 14 1.042 -1.802 -0.815 83 H SER 15 HN SER 15 -2.377 -0.130 0.747 84 HA SER 15 HA SER 15 -3.244 -1.893 2.887 85 1HB SER 15 HB2 SER 15 -2.667 0.845 3.388 86 2HB SER 15 HB1 SER 15 -4.420 0.664 3.420 87 HG SER 15 HG SER 15 -4.133 -0.126 5.336 88 H LEU 16 HN LEU 16 -5.483 -2.287 2.871 89 HA LEU 16 HA LEU 16 -6.744 -1.637 0.324 90 1HB LEU 16 HB2 LEU 16 -6.685 -3.978 1.062 91 2HB LEU 16 HB1 LEU 16 -7.592 -3.551 2.500 92 HG LEU 16 HG LEU 16 -9.528 -2.954 1.134 93 1HD1 LEU 16 HD11 LEU 16 -7.594 -3.385 -1.078 94 2HD1 LEU 16 HD12 LEU 16 -8.865 -2.176 -0.902 95 3HD1 LEU 16 HD13 LEU 16 -9.279 -3.832 -1.346 96 1HD2 LEU 16 HD21 LEU 16 -8.294 -5.645 1.000 97 2HD2 LEU 16 HD22 LEU 16 -9.706 -5.347 -0.014 98 3HD2 LEU 16 HD23 LEU 16 -9.812 -5.127 1.733 99 H SER 17 HN SER 17 -7.846 0.201 0.272 100 HA SER 17 HA SER 17 -9.004 1.422 2.573 101 1HB SER 17 HB2 SER 17 -8.355 2.220 -0.038 102 2HB SER 17 HB1 SER 17 -10.106 2.391 0.073 103 HG SER 17 HG SER 17 -8.820 3.315 2.291 104 HA PRO 18 HA PRO 18 -13.050 -0.319 2.759 105 1HB PRO 18 HB2 PRO 18 -14.699 1.881 2.804 106 2HB PRO 18 HB1 PRO 18 -13.799 1.285 4.202 107 1HG PRO 18 HG2 PRO 18 -13.123 3.512 2.321 108 2HG PRO 18 HG1 PRO 18 -12.962 3.449 4.087 109 1HD PRO 18 HD2 PRO 18 -10.845 3.109 2.478 110 2HD PRO 18 HD1 PRO 18 -11.015 2.190 3.989 111 H TYR 19 HN TYR 19 -12.147 1.656 0.136 112 HA TYR 19 HA TYR 19 -14.595 1.157 -1.369 113 1HB TYR 19 HB2 TYR 19 -12.090 2.616 -2.232 114 2HB TYR 19 HB1 TYR 19 -13.639 2.610 -3.067 115 HD1 TYR 19 HD1 TYR 19 -11.607 4.295 -0.698 116 HD2 TYR 19 HD2 TYR 19 -15.663 3.557 -1.751 117 HE1 TYR 19 HE1 TYR 19 -12.294 6.279 0.582 118 HE2 TYR 19 HE2 TYR 19 -16.361 5.539 -0.475 119 HH TYR 19 HH TYR 19 -14.372 7.103 1.725 120 H GLY 20 HN GLY 20 -12.082 -0.687 -0.619 121 1HA GLY 20 HA2 GLY 20 -11.255 -2.633 -1.524 122 2HA GLY 20 HA1 GLY 20 -12.451 -2.468 -2.801 123 H VAL 21 HN VAL 21 -9.663 -0.476 -1.828 124 HA VAL 21 HA VAL 21 -8.497 -0.934 -4.486 125 HB VAL 21 HB VAL 21 -9.706 1.261 -4.411 126 1HG1 VAL 21 HG11 VAL 21 -9.453 2.653 -2.702 127 2HG1 VAL 21 HG12 VAL 21 -7.719 2.755 -3.012 128 3HG1 VAL 21 HG13 VAL 21 -8.352 1.501 -1.945 129 1HG2 VAL 21 HG21 VAL 21 -7.096 0.664 -5.353 130 2HG2 VAL 21 HG22 VAL 21 -7.111 2.342 -4.812 131 3HG2 VAL 21 HG23 VAL 21 -8.273 1.794 -6.020 132 H TRP 22 HN TRP 22 -6.230 -0.724 -4.615 133 HA TRP 22 HA TRP 22 -4.854 -0.757 -2.007 134 1HB TRP 22 HB2 TRP 22 -4.143 -2.265 -4.535 135 2HB TRP 22 HB1 TRP 22 -3.184 -2.257 -3.060 136 HD1 TRP 22 HD1 TRP 22 -6.388 -3.709 -4.543 137 HE1 TRP 22 HE1 TRP 22 -7.220 -5.605 -3.013 138 HE3 TRP 22 HE3 TRP 22 -3.171 -3.062 -0.622 139 HZ2 TRP 22 HZ2 TRP 22 -6.596 -6.683 -0.479 140 HZ3 TRP 22 HZ3 TRP 22 -3.354 -4.567 1.316 141 HH2 TRP 22 HH2 TRP 22 -5.032 -6.340 1.385 142 H TYR 23 HN TYR 23 -3.457 0.863 -1.708 143 HA TYR 23 HA TYR 23 -1.976 1.921 -3.992 144 1HB TYR 23 HB2 TYR 23 -2.457 4.257 -3.313 145 2HB TYR 23 HB1 TYR 23 -3.892 3.397 -3.857 146 HD1 TYR 23 HD1 TYR 23 -5.699 2.909 -2.337 147 HD2 TYR 23 HD2 TYR 23 -2.166 4.827 -0.943 148 HE1 TYR 23 HE1 TYR 23 -6.854 3.507 -0.250 149 HE2 TYR 23 HE2 TYR 23 -3.311 5.428 1.148 150 HH TYR 23 HH TYR 23 -6.583 4.301 1.844 151 H CYS 24 HN CYS 24 -0.031 2.975 -3.454 152 HA CYS 24 HA CYS 24 0.840 2.564 -0.669 153 1HB CYS 24 HB2 CYS 24 3.065 2.666 -2.488 154 2HB CYS 24 HB1 CYS 24 2.591 1.374 -1.390 155 H SER 25 HN SER 25 2.070 4.157 0.305 156 HA SER 25 HA SER 25 2.392 6.654 -1.225 157 1HB SER 25 HB2 SER 25 0.827 6.179 1.134 158 2HB SER 25 HB1 SER 25 2.127 7.307 1.517 159 HG SER 25 HG SER 25 1.415 8.648 -0.123 160 HA PRO 26 HA PRO 26 6.638 6.340 0.022 161 1HB PRO 26 HB2 PRO 26 6.907 9.180 -0.610 162 2HB PRO 26 HB1 PRO 26 7.604 7.784 -1.434 163 1HG PRO 26 HG2 PRO 26 5.655 9.293 -2.542 164 2HG PRO 26 HG1 PRO 26 5.807 7.553 -2.850 165 1HD PRO 26 HD2 PRO 26 3.952 8.992 -0.984 166 2HD PRO 26 HD1 PRO 26 3.617 7.629 -2.075 167 H PHE 27 HN PHE 27 4.403 8.619 1.339 168 HA PHE 27 HA PHE 27 4.284 9.741 3.310 169 1HB PHE 27 HB2 PHE 27 6.107 7.458 4.008 170 2HB PHE 27 HB1 PHE 27 5.724 8.693 5.203 171 HD1 PHE 27 HD1 PHE 27 3.085 9.236 5.296 172 HD2 PHE 27 HD2 PHE 27 4.833 5.560 4.052 173 HE1 PHE 27 HE1 PHE 27 0.992 8.062 5.837 174 HE2 PHE 27 HE2 PHE 27 2.743 4.380 4.589 175 HZ PHE 27 HZ PHE 27 0.818 5.631 5.482 176 H SER 28 HN SER 28 5.910 10.932 1.441 177 HA SER 28 HA SER 28 7.643 12.490 3.151 178 1HB SER 28 HB2 SER 28 9.425 11.153 2.620 179 2HB SER 28 HB1 SER 28 8.699 10.602 1.111 180 HG SER 28 HG SER 28 10.539 12.455 1.421 Start of MODEL 4 1 1H HIS 1 HT1 HIS 1 0.846 -1.906 6.670 2 2H HIS 1 HT2 HIS 1 -0.074 -1.896 5.251 3 3H HIS 1 HT3 HIS 1 1.565 -2.308 5.192 4 HA HIS 1 HA HIS 1 1.196 -4.308 6.411 5 1HB HIS 1 HB2 HIS 1 -1.269 -4.867 6.907 6 2HB HIS 1 HB1 HIS 1 -0.475 -3.694 7.952 7 HD1 HIS 1 HD1 HIS 1 -1.916 -2.899 4.551 8 HD2 HIS 1 HD2 HIS 1 -2.682 -2.184 8.572 9 HE1 HIS 1 HE1 HIS 1 -3.775 -1.207 4.589 10 HE2 HIS 1 HE2 HIS 1 -4.246 -0.812 7.033 11 H CYS 2 HN CYS 2 1.900 -4.439 4.081 12 HA CYS 2 HA CYS 2 0.087 -4.767 1.972 13 1HB CYS 2 HB2 CYS 2 2.816 -6.025 2.312 14 2HB CYS 2 HB1 CYS 2 1.930 -5.890 0.796 15 H ASP 3 HN ASP 3 -1.610 -6.099 2.251 16 HA ASP 3 HA ASP 3 -1.074 -8.867 3.088 17 1HB ASP 3 HB2 ASP 3 -3.003 -7.061 3.970 18 2HB ASP 3 HB1 ASP 3 -3.887 -8.146 2.900 19 H ALA 4 HN ALA 4 -2.905 -10.372 2.088 20 HA ALA 4 HA ALA 4 -3.523 -11.531 0.230 21 1HB ALA 4 HB1 ALA 4 -4.972 -9.385 0.175 22 2HB ALA 4 HB2 ALA 4 -4.909 -10.416 -1.255 23 3HB ALA 4 HB3 ALA 4 -3.954 -8.934 -1.193 24 H ALA 5 HN ALA 5 -3.277 -10.548 -2.544 25 HA ALA 5 HA ALA 5 -0.461 -11.221 -2.905 26 1HB ALA 5 HB1 ALA 5 -1.956 -12.569 -4.176 27 2HB ALA 5 HB2 ALA 5 -1.125 -11.499 -5.305 28 3HB ALA 5 HB3 ALA 5 -2.785 -11.151 -4.819 29 H THR 6 HN THR 6 0.186 -9.054 -2.135 30 HA THR 6 HA THR 6 0.163 -7.133 -4.364 31 HB THR 6 HB THR 6 0.213 -6.190 -1.510 32 HG1 THR 6 HG1 THR 6 -1.741 -7.440 -1.955 33 1HG2 THR 6 HG21 THR 6 -0.316 -4.091 -2.404 34 2HG2 THR 6 HG22 THR 6 -0.871 -4.780 -3.929 35 3HG2 THR 6 HG23 THR 6 0.850 -4.759 -3.547 36 H ILE 7 HN ILE 7 1.714 -7.243 -1.158 37 HA ILE 7 HA ILE 7 3.877 -6.908 -0.526 38 HB ILE 7 HB ILE 7 4.697 -8.510 -2.929 39 1HG1 ILE 7 HG12 ILE 7 3.797 -9.868 -0.422 40 2HG1 ILE 7 HG11 ILE 7 2.579 -9.359 -1.587 41 1HG2 ILE 7 HG21 ILE 7 6.213 -7.504 -1.007 42 2HG2 ILE 7 HG22 ILE 7 6.538 -9.087 -1.714 43 3HG2 ILE 7 HG23 ILE 7 5.695 -8.968 -0.170 44 1HD1 ILE 7 HD11 ILE 7 4.905 -11.174 -2.173 45 2HD1 ILE 7 HD12 ILE 7 3.642 -10.696 -3.308 46 3HD1 ILE 7 HD13 ILE 7 3.239 -11.685 -1.904 47 H CYS 8 HN CYS 8 3.596 -4.625 -1.208 48 HA CYS 8 HA CYS 8 4.632 -3.708 -3.692 49 1HB CYS 8 HB2 CYS 8 3.746 -2.468 -1.136 50 2HB CYS 8 HB1 CYS 8 4.794 -1.508 -2.172 51 HA PRO 9 HA PRO 9 9.016 -3.310 -3.358 52 1HB PRO 9 HB2 PRO 9 8.680 -0.369 -2.900 53 2HB PRO 9 HB1 PRO 9 9.780 -1.216 -3.995 54 1HG PRO 9 HG2 PRO 9 7.569 -0.080 -4.932 55 2HG PRO 9 HG1 PRO 9 8.111 -1.652 -5.550 56 1HD PRO 9 HD2 PRO 9 5.856 -1.011 -3.721 57 2HD PRO 9 HD1 PRO 9 6.011 -2.322 -4.905 58 H ASP 10 HN ASP 10 10.672 -3.179 -1.834 59 HA ASP 10 HA ASP 10 9.959 -3.474 0.849 60 1HB ASP 10 HB2 ASP 10 12.305 -3.724 -0.705 61 2HB ASP 10 HB1 ASP 10 12.703 -2.650 0.633 62 H GLY 11 HN GLY 11 10.620 -0.618 -0.976 63 1HA GLY 11 HA2 GLY 11 10.928 0.962 1.485 64 2HA GLY 11 HA1 GLY 11 11.318 1.513 -0.136 65 H THR 12 HN THR 12 8.354 -0.179 0.241 66 HA THR 12 HA THR 12 6.844 2.327 0.472 67 HB THR 12 HB THR 12 5.414 1.816 -1.377 68 HG1 THR 12 HG1 THR 12 6.947 -0.499 -1.951 69 1HG2 THR 12 HG21 THR 12 6.827 2.409 -3.062 70 2HG2 THR 12 HG22 THR 12 8.001 1.154 -2.664 71 3HG2 THR 12 HG23 THR 12 7.938 2.637 -1.711 72 H THR 13 HN THR 13 4.632 2.052 1.116 73 HA THR 13 HA THR 13 4.156 -0.507 2.497 74 HB THR 13 HB THR 13 4.501 1.492 3.984 75 HG1 THR 13 HG1 THR 13 2.115 1.005 4.882 76 1HG2 THR 13 HG21 THR 13 3.520 3.345 3.070 77 2HG2 THR 13 HG22 THR 13 2.210 2.827 4.130 78 3HG2 THR 13 HG23 THR 13 2.160 2.437 2.410 79 H CYS 14 HN CYS 14 1.942 -1.211 2.694 80 HA CYS 14 HA CYS 14 0.263 -0.273 0.460 81 1HB CYS 14 HB2 CYS 14 0.110 -2.999 1.744 82 2HB CYS 14 HB1 CYS 14 -0.595 -2.481 0.217 83 H SER 15 HN SER 15 -1.663 0.562 0.933 84 HA SER 15 HA SER 15 -2.992 -0.167 3.431 85 1HB SER 15 HB2 SER 15 -1.973 2.545 2.722 86 2HB SER 15 HB1 SER 15 -3.531 2.440 3.541 87 HG SER 15 HG SER 15 -1.990 2.556 5.118 88 H LEU 16 HN LEU 16 -5.204 -0.108 3.338 89 HA LEU 16 HA LEU 16 -6.339 0.325 0.674 90 1HB LEU 16 HB2 LEU 16 -6.737 -1.854 1.683 91 2HB LEU 16 HB1 LEU 16 -7.440 -1.097 3.099 92 HG LEU 16 HG LEU 16 -9.271 -0.211 1.660 93 1HD1 LEU 16 HD11 LEU 16 -7.994 -1.968 -0.431 94 2HD1 LEU 16 HD12 LEU 16 -8.118 -0.209 -0.474 95 3HD1 LEU 16 HD13 LEU 16 -9.576 -1.198 -0.565 96 1HD2 LEU 16 HD21 LEU 16 -10.343 -1.997 2.418 97 2HD2 LEU 16 HD22 LEU 16 -8.821 -2.877 2.554 98 3HD2 LEU 16 HD23 LEU 16 -9.740 -2.931 1.049 99 H SER 17 HN SER 17 -7.053 2.333 0.366 100 HA SER 17 HA SER 17 -7.821 4.125 2.392 101 1HB SER 17 HB2 SER 17 -9.008 5.233 0.269 102 2HB SER 17 HB1 SER 17 -7.259 5.272 0.484 103 HG SER 17 HG SER 17 -8.786 3.538 -1.148 104 HA PRO 18 HA PRO 18 -11.987 3.165 3.452 105 1HB PRO 18 HB2 PRO 18 -13.216 5.638 3.159 106 2HB PRO 18 HB1 PRO 18 -12.334 5.100 4.591 107 1HG PRO 18 HG2 PRO 18 -11.420 6.836 2.341 108 2HG PRO 18 HG1 PRO 18 -11.067 6.962 4.074 109 1HD PRO 18 HD2 PRO 18 -9.266 5.981 2.348 110 2HD PRO 18 HD1 PRO 18 -9.431 5.320 3.988 111 H TYR 19 HN TYR 19 -11.248 4.589 0.401 112 HA TYR 19 HA TYR 19 -13.906 4.241 -0.692 113 1HB TYR 19 HB2 TYR 19 -11.284 5.229 -1.750 114 2HB TYR 19 HB1 TYR 19 -12.537 4.735 -2.883 115 HD1 TYR 19 HD1 TYR 19 -13.828 6.440 -3.719 116 HD2 TYR 19 HD2 TYR 19 -12.320 6.789 0.244 117 HE1 TYR 19 HE1 TYR 19 -14.887 8.649 -3.518 118 HE2 TYR 19 HE2 TYR 19 -13.376 9.000 0.457 119 HH TYR 19 HH TYR 19 -15.036 10.514 -2.274 120 H GLY 20 HN GLY 20 -10.828 2.565 -0.681 121 1HA GLY 20 HA2 GLY 20 -10.931 0.121 -0.855 122 2HA GLY 20 HA1 GLY 20 -12.118 0.339 -2.133 123 H VAL 21 HN VAL 21 -9.011 1.967 -1.597 124 HA VAL 21 HA VAL 21 -8.038 0.797 -4.117 125 HB VAL 21 HB VAL 21 -7.497 3.647 -3.289 126 1HG1 VAL 21 HG11 VAL 21 -7.149 3.547 -5.960 127 2HG1 VAL 21 HG12 VAL 21 -6.680 1.905 -5.518 128 3HG1 VAL 21 HG13 VAL 21 -5.856 3.284 -4.791 129 1HG2 VAL 21 HG21 VAL 21 -9.717 3.886 -3.761 130 2HG2 VAL 21 HG22 VAL 21 -9.755 2.481 -4.827 131 3HG2 VAL 21 HG23 VAL 21 -9.066 4.001 -5.396 132 H TRP 22 HN TRP 22 -5.757 0.587 -4.297 133 HA TRP 22 HA TRP 22 -4.358 0.650 -1.703 134 1HB TRP 22 HB2 TRP 22 -3.934 -1.214 -4.050 135 2HB TRP 22 HB1 TRP 22 -2.965 -1.203 -2.581 136 HD1 TRP 22 HD1 TRP 22 -6.341 -2.322 -3.935 137 HE1 TRP 22 HE1 TRP 22 -7.463 -3.863 -2.206 138 HE3 TRP 22 HE3 TRP 22 -3.105 -1.660 -0.030 139 HZ2 TRP 22 HZ2 TRP 22 -7.035 -4.690 0.458 140 HZ3 TRP 22 HZ3 TRP 22 -3.535 -2.863 2.073 141 HH2 TRP 22 HH2 TRP 22 -5.460 -4.346 2.311 142 H TYR 23 HN TYR 23 -2.592 1.888 -1.553 143 HA TYR 23 HA TYR 23 -1.278 2.752 -4.041 144 1HB TYR 23 HB2 TYR 23 -0.867 4.952 -2.702 145 2HB TYR 23 HB1 TYR 23 -2.420 4.695 -3.490 146 HD1 TYR 23 HD1 TYR 23 -4.432 4.489 -2.218 147 HD2 TYR 23 HD2 TYR 23 -0.667 4.683 -0.244 148 HE1 TYR 23 HE1 TYR 23 -5.582 4.833 -0.073 149 HE2 TYR 23 HE2 TYR 23 -1.807 5.028 1.907 150 HH TYR 23 HH TYR 23 -4.847 4.334 2.512 151 H CYS 24 HN CYS 24 0.946 3.209 -3.905 152 HA CYS 24 HA CYS 24 2.319 2.578 -1.407 153 1HB CYS 24 HB2 CYS 24 2.763 1.106 -4.009 154 2HB CYS 24 HB1 CYS 24 3.892 1.054 -2.659 155 H SER 25 HN SER 25 3.760 4.126 -1.049 156 HA SER 25 HA SER 25 5.171 5.310 -3.343 157 1HB SER 25 HB2 SER 25 3.249 6.718 -2.228 158 2HB SER 25 HB1 SER 25 4.462 7.013 -0.982 159 HG SER 25 HG SER 25 5.015 8.556 -2.318 160 HA PRO 26 HA PRO 26 8.741 4.509 -0.835 161 1HB PRO 26 HB2 PRO 26 10.591 5.877 -2.210 162 2HB PRO 26 HB1 PRO 26 9.825 4.432 -2.881 163 1HG PRO 26 HG2 PRO 26 9.249 7.314 -3.436 164 2HG PRO 26 HG1 PRO 26 9.338 5.953 -4.567 165 1HD PRO 26 HD2 PRO 26 6.991 6.988 -3.571 166 2HD PRO 26 HD1 PRO 26 7.177 5.326 -4.164 167 H PHE 27 HN PHE 27 9.501 5.362 1.008 168 HA PHE 27 HA PHE 27 9.157 8.242 1.452 169 1HB PHE 27 HB2 PHE 27 9.913 6.474 3.709 170 2HB PHE 27 HB1 PHE 27 8.759 7.802 3.655 171 HD1 PHE 27 HD1 PHE 27 9.205 4.256 3.561 172 HD2 PHE 27 HD2 PHE 27 6.513 7.398 2.566 173 HE1 PHE 27 HE1 PHE 27 7.360 2.635 3.449 174 HE2 PHE 27 HE2 PHE 27 4.662 5.781 2.455 175 HZ PHE 27 HZ PHE 27 5.085 3.397 2.896 176 H SER 28 HN SER 28 10.964 9.219 0.695 177 HA SER 28 HA SER 28 13.430 8.725 2.148 178 1HB SER 28 HB2 SER 28 14.579 7.759 0.484 179 2HB SER 28 HB1 SER 28 13.074 7.640 -0.427 180 HG SER 28 HG SER 28 15.080 9.613 -0.559 Start of MODEL 5 1 1H HIS 1 HT1 HIS 1 4.040 -7.264 -5.490 2 2H HIS 1 HT2 HIS 1 2.416 -7.737 -5.500 3 3H HIS 1 HT3 HIS 1 3.560 -8.657 -4.659 4 HA HIS 1 HA HIS 1 3.871 -7.012 -3.030 5 1HB HIS 1 HB2 HIS 1 3.020 -4.790 -3.223 6 2HB HIS 1 HB1 HIS 1 3.768 -5.171 -4.769 7 HD1 HIS 1 HD1 HIS 1 0.699 -3.930 -3.309 8 HD2 HIS 1 HD2 HIS 1 1.761 -5.908 -6.805 9 HE1 HIS 1 HE1 HIS 1 -1.229 -3.590 -4.885 10 HE2 HIS 1 HE2 HIS 1 -0.534 -4.734 -7.019 11 H CYS 2 HN CYS 2 1.702 -5.612 -1.950 12 HA CYS 2 HA CYS 2 0.207 -7.655 -0.783 13 1HB CYS 2 HB2 CYS 2 -1.273 -5.841 0.056 14 2HB CYS 2 HB1 CYS 2 0.437 -5.505 0.306 15 H ASP 3 HN ASP 3 -1.079 -8.994 -1.875 16 HA ASP 3 HA ASP 3 -3.330 -7.904 -3.335 17 1HB ASP 3 HB2 ASP 3 -1.789 -8.011 -5.154 18 2HB ASP 3 HB1 ASP 3 -1.215 -9.600 -4.662 19 H ALA 4 HN ALA 4 -4.915 -8.893 -2.272 20 HA ALA 4 HA ALA 4 -6.224 -10.510 -1.351 21 1HB ALA 4 HB1 ALA 4 -4.785 -12.037 -3.491 22 2HB ALA 4 HB2 ALA 4 -6.465 -11.500 -3.443 23 3HB ALA 4 HB3 ALA 4 -5.936 -12.836 -2.420 24 H ALA 5 HN ALA 5 -3.833 -9.858 0.028 25 HA ALA 5 HA ALA 5 -3.596 -12.227 1.681 26 1HB ALA 5 HB1 ALA 5 -1.322 -12.595 1.476 27 2HB ALA 5 HB2 ALA 5 -1.020 -10.997 0.793 28 3HB ALA 5 HB3 ALA 5 -1.793 -12.243 -0.187 29 H THR 6 HN THR 6 -3.092 -8.846 1.095 30 HA THR 6 HA THR 6 -2.521 -8.414 3.951 31 HB THR 6 HB THR 6 -2.010 -6.584 1.598 32 HG1 THR 6 HG1 THR 6 -0.464 -8.212 1.722 33 1HG2 THR 6 HG21 THR 6 -2.230 -4.978 3.174 34 2HG2 THR 6 HG22 THR 6 -0.623 -5.514 3.664 35 3HG2 THR 6 HG23 THR 6 -2.049 -6.117 4.508 36 H ILE 7 HN ILE 7 -4.291 -6.943 1.230 37 HA ILE 7 HA ILE 7 -6.250 -5.799 1.116 38 HB ILE 7 HB ILE 7 -6.868 -7.206 3.717 39 1HG1 ILE 7 HG12 ILE 7 -8.172 -8.087 1.236 40 2HG1 ILE 7 HG11 ILE 7 -6.430 -8.347 1.261 41 1HG2 ILE 7 HG21 ILE 7 -9.068 -6.441 1.939 42 2HG2 ILE 7 HG22 ILE 7 -8.215 -5.085 2.677 43 3HG2 ILE 7 HG23 ILE 7 -8.934 -6.333 3.695 44 1HD1 ILE 7 HD11 ILE 7 -8.562 -9.683 2.752 45 2HD1 ILE 7 HD12 ILE 7 -7.134 -9.278 3.705 46 3HD1 ILE 7 HD13 ILE 7 -6.976 -10.271 2.256 47 H CYS 8 HN CYS 8 -5.383 -3.751 1.315 48 HA CYS 8 HA CYS 8 -4.975 -2.567 3.924 49 1HB CYS 8 HB2 CYS 8 -4.440 -1.822 1.108 50 2HB CYS 8 HB1 CYS 8 -4.783 -0.481 2.197 51 HA PRO 9 HA PRO 9 -8.763 -0.481 4.833 52 1HB PRO 9 HB2 PRO 9 -7.469 2.074 3.939 53 2HB PRO 9 HB1 PRO 9 -8.447 1.756 5.379 54 1HG PRO 9 HG2 PRO 9 -5.796 1.884 5.554 55 2HG PRO 9 HG1 PRO 9 -6.712 0.686 6.486 56 1HD PRO 9 HD2 PRO 9 -4.994 0.309 4.096 57 2HD PRO 9 HD1 PRO 9 -5.365 -0.822 5.411 58 H ASP 10 HN ASP 10 -10.585 -0.367 3.685 59 HA ASP 10 HA ASP 10 -10.737 -0.624 0.955 60 1HB ASP 10 HB2 ASP 10 -12.585 -1.029 2.612 61 2HB ASP 10 HB1 ASP 10 -12.856 0.711 2.646 62 H GLY 11 HN GLY 11 -10.259 0.680 -0.669 63 1HA GLY 11 HA2 GLY 11 -10.585 2.668 -1.930 64 2HA GLY 11 HA1 GLY 11 -10.859 3.541 -0.431 65 H THR 12 HN THR 12 -8.212 1.464 -0.197 66 HA THR 12 HA THR 12 -6.341 3.612 -0.946 67 HB THR 12 HB THR 12 -5.054 3.363 1.002 68 HG1 THR 12 HG1 THR 12 -6.282 0.875 1.110 69 1HG2 THR 12 HG21 THR 12 -7.977 3.504 1.428 70 2HG2 THR 12 HG22 THR 12 -6.709 4.648 1.870 71 3HG2 THR 12 HG23 THR 12 -6.993 3.218 2.863 72 H THR 13 HN THR 13 -4.276 2.955 -1.630 73 HA THR 13 HA THR 13 -4.055 0.095 -2.311 74 HB THR 13 HB THR 13 -4.428 1.351 -4.344 75 HG1 THR 13 HG1 THR 13 -2.222 0.956 -5.308 76 1HG2 THR 13 HG21 THR 13 -3.373 3.295 -4.944 77 2HG2 THR 13 HG22 THR 13 -1.914 2.915 -4.029 78 3HG2 THR 13 HG23 THR 13 -3.359 3.482 -3.190 79 H CYS 14 HN CYS 14 -2.064 -0.893 -2.043 80 HA CYS 14 HA CYS 14 -0.050 0.712 -0.614 81 1HB CYS 14 HB2 CYS 14 -0.034 -0.833 0.998 82 2HB CYS 14 HB1 CYS 14 -1.387 -1.623 0.197 83 H SER 15 HN SER 15 2.112 0.438 -1.069 84 HA SER 15 HA SER 15 2.969 -1.429 -3.105 85 1HB SER 15 HB2 SER 15 3.950 1.149 -3.931 86 2HB SER 15 HB1 SER 15 3.033 -0.036 -4.860 87 HG SER 15 HG SER 15 1.248 1.043 -4.492 88 H LEU 16 HN LEU 16 5.083 -1.959 -2.887 89 HA LEU 16 HA LEU 16 6.451 -1.217 -0.538 90 1HB LEU 16 HB2 LEU 16 6.831 -3.369 -1.537 91 2HB LEU 16 HB1 LEU 16 7.380 -2.636 -3.031 92 HG LEU 16 HG LEU 16 9.353 -1.730 -1.816 93 1HD1 LEU 16 HD11 LEU 16 9.542 -1.814 0.394 94 2HD1 LEU 16 HD12 LEU 16 9.207 -3.546 0.418 95 3HD1 LEU 16 HD13 LEU 16 7.876 -2.389 0.450 96 1HD2 LEU 16 HD21 LEU 16 8.837 -4.681 -1.941 97 2HD2 LEU 16 HD22 LEU 16 10.396 -4.040 -1.424 98 3HD2 LEU 16 HD23 LEU 16 9.783 -3.672 -3.036 99 H SER 17 HN SER 17 7.910 0.320 -0.107 100 HA SER 17 HA SER 17 8.485 2.288 -2.174 101 1HB SER 17 HB2 SER 17 7.973 2.454 0.572 102 2HB SER 17 HB1 SER 17 9.690 2.826 0.416 103 HG SER 17 HG SER 17 8.190 4.062 -1.487 104 HA PRO 18 HA PRO 18 12.604 1.023 -3.102 105 1HB PRO 18 HB2 PRO 18 13.941 3.450 -2.958 106 2HB PRO 18 HB1 PRO 18 13.056 2.858 -4.365 107 1HG PRO 18 HG2 PRO 18 12.198 4.788 -2.258 108 2HG PRO 18 HG1 PRO 18 11.869 4.806 -4.000 109 1HD PRO 18 HD2 PRO 18 10.010 4.034 -2.223 110 2HD PRO 18 HD1 PRO 18 10.149 3.264 -3.818 111 H TYR 19 HN TYR 19 11.842 2.623 -0.166 112 HA TYR 19 HA TYR 19 14.474 2.223 1.000 113 1HB TYR 19 HB2 TYR 19 11.902 3.299 2.171 114 2HB TYR 19 HB1 TYR 19 13.426 3.193 3.046 115 HD1 TYR 19 HD1 TYR 19 15.465 4.380 1.851 116 HD2 TYR 19 HD2 TYR 19 11.374 5.280 1.109 117 HE1 TYR 19 HE1 TYR 19 16.114 6.591 0.992 118 HE2 TYR 19 HE2 TYR 19 12.011 7.493 0.246 119 HH TYR 19 HH TYR 19 14.698 8.340 -0.842 120 H GLY 20 HN GLY 20 11.292 0.768 1.026 121 1HA GLY 20 HA2 GLY 20 11.234 -1.650 1.434 122 2HA GLY 20 HA1 GLY 20 12.374 -1.380 2.743 123 H VAL 21 HN VAL 21 9.357 0.317 1.899 124 HA VAL 21 HA VAL 21 8.211 -0.609 4.442 125 HB VAL 21 HB VAL 21 7.626 2.185 3.586 126 1HG1 VAL 21 HG11 VAL 21 6.461 1.001 5.463 127 2HG1 VAL 21 HG12 VAL 21 7.226 2.526 5.909 128 3HG1 VAL 21 HG13 VAL 21 7.997 0.996 6.328 129 1HG2 VAL 21 HG21 VAL 21 9.963 2.357 3.486 130 2HG2 VAL 21 HG22 VAL 21 10.189 1.279 4.863 131 3HG2 VAL 21 HG23 VAL 21 9.548 2.903 5.111 132 H TRP 22 HN TRP 22 5.949 -0.705 4.527 133 HA TRP 22 HA TRP 22 4.614 -0.556 1.901 134 1HB TRP 22 HB2 TRP 22 4.065 -2.433 4.213 135 2HB TRP 22 HB1 TRP 22 3.105 -2.345 2.740 136 HD1 TRP 22 HD1 TRP 22 6.500 -3.549 4.035 137 HE1 TRP 22 HE1 TRP 22 7.512 -5.166 2.308 138 HE3 TRP 22 HE3 TRP 22 3.107 -2.933 0.260 139 HZ2 TRP 22 HZ2 TRP 22 6.948 -6.061 -0.311 140 HZ3 TRP 22 HZ3 TRP 22 3.416 -4.205 -1.822 141 HH2 TRP 22 HH2 TRP 22 5.297 -5.736 -2.101 142 H TYR 23 HN TYR 23 3.009 0.898 1.764 143 HA TYR 23 HA TYR 23 1.371 1.475 4.097 144 1HB TYR 23 HB2 TYR 23 1.694 3.929 3.853 145 2HB TYR 23 HB1 TYR 23 3.151 3.088 4.370 146 HD1 TYR 23 HD1 TYR 23 5.068 2.882 2.874 147 HD2 TYR 23 HD2 TYR 23 1.561 4.968 1.668 148 HE1 TYR 23 HE1 TYR 23 6.315 3.891 1.011 149 HE2 TYR 23 HE2 TYR 23 2.799 5.982 -0.200 150 HH TYR 23 HH TYR 23 4.943 5.283 -1.583 151 H CYS 24 HN CYS 24 -0.653 2.269 3.622 152 HA CYS 24 HA CYS 24 -1.314 2.461 0.757 153 1HB CYS 24 HB2 CYS 24 -3.680 1.863 2.129 154 2HB CYS 24 HB1 CYS 24 -2.741 0.773 1.113 155 H SER 25 HN SER 25 -2.346 4.251 0.070 156 HA SER 25 HA SER 25 -3.247 6.164 2.124 157 1HB SER 25 HB2 SER 25 -1.720 6.554 -0.419 158 2HB SER 25 HB1 SER 25 -2.788 7.842 0.138 159 HG SER 25 HG SER 25 -1.604 8.021 1.992 160 HA PRO 26 HA PRO 26 -7.190 5.865 0.087 161 1HB PRO 26 HB2 PRO 26 -8.529 7.689 1.509 162 2HB PRO 26 HB1 PRO 26 -7.982 6.177 2.246 163 1HG PRO 26 HG2 PRO 26 -6.778 8.910 2.414 164 2HG PRO 26 HG1 PRO 26 -6.990 7.700 3.692 165 1HD PRO 26 HD2 PRO 26 -4.635 8.128 2.322 166 2HD PRO 26 HD1 PRO 26 -5.061 6.610 3.136 167 H PHE 27 HN PHE 27 -5.010 8.308 -0.315 168 HA PHE 27 HA PHE 27 -4.789 10.041 -1.766 169 1HB PHE 27 HB2 PHE 27 -7.165 8.662 -3.015 170 2HB PHE 27 HB1 PHE 27 -6.398 10.074 -3.733 171 HD1 PHE 27 HD1 PHE 27 -3.985 9.934 -4.405 172 HD2 PHE 27 HD2 PHE 27 -6.260 6.516 -3.285 173 HE1 PHE 27 HE1 PHE 27 -2.333 8.480 -5.505 174 HE2 PHE 27 HE2 PHE 27 -4.612 5.055 -4.382 175 HZ PHE 27 HZ PHE 27 -2.645 6.036 -5.494 176 H SER 28 HN SER 28 -6.240 11.888 -2.884 177 HA SER 28 HA SER 28 -8.380 12.727 -1.089 178 1HB SER 28 HB2 SER 28 -5.759 14.158 -1.431 179 2HB SER 28 HB1 SER 28 -7.226 15.059 -1.047 180 HG SER 28 HG SER 28 -6.218 14.491 0.864 Start of MODEL 6 1 1H HIS 1 HT1 HIS 1 -4.231 5.866 5.852 2 2H HIS 1 HT2 HIS 1 -4.864 7.435 5.859 3 3H HIS 1 HT3 HIS 1 -3.407 7.108 6.654 4 HA HIS 1 HA HIS 1 -3.429 8.214 4.308 5 1HB HIS 1 HB2 HIS 1 -1.181 7.447 4.038 6 2HB HIS 1 HB1 HIS 1 -1.489 7.508 5.769 7 HD1 HIS 1 HD1 HIS 1 -3.157 4.648 5.424 8 HD2 HIS 1 HD2 HIS 1 0.826 5.501 4.605 9 HE1 HIS 1 HE1 HIS 1 -1.963 2.438 5.521 10 HE2 HIS 1 HE2 HIS 1 0.429 2.966 4.931 11 H CYS 2 HN CYS 2 -4.901 5.274 4.649 12 HA CYS 2 HA CYS 2 -5.186 4.962 1.794 13 1HB CYS 2 HB2 CYS 2 -3.224 3.440 3.135 14 2HB CYS 2 HB1 CYS 2 -4.562 2.346 2.807 15 H ASP 3 HN ASP 3 -6.496 5.054 4.729 16 HA ASP 3 HA ASP 3 -8.503 2.970 4.239 17 1HB ASP 3 HB2 ASP 3 -7.208 3.500 6.531 18 2HB ASP 3 HB1 ASP 3 -8.583 4.581 6.732 19 H ALA 4 HN ALA 4 -8.086 5.998 3.301 20 HA ALA 4 HA ALA 4 -10.851 6.857 3.815 21 1HB ALA 4 HB1 ALA 4 -8.954 8.394 4.420 22 2HB ALA 4 HB2 ALA 4 -10.168 9.084 3.344 23 3HB ALA 4 HB3 ALA 4 -8.621 8.542 2.695 24 H ALA 5 HN ALA 5 -8.555 7.409 1.151 25 HA ALA 5 HA ALA 5 -10.546 6.350 -0.728 26 1HB ALA 5 HB1 ALA 5 -10.979 8.618 -0.983 27 2HB ALA 5 HB2 ALA 5 -9.817 8.290 -2.268 28 3HB ALA 5 HB3 ALA 5 -9.286 9.067 -0.777 29 H THR 6 HN THR 6 -7.275 7.753 -0.608 30 HA THR 6 HA THR 6 -5.372 7.253 -1.767 31 HB THR 6 HB THR 6 -5.496 5.589 0.147 32 HG1 THR 6 HG1 THR 6 -3.555 5.847 -0.925 33 1HG2 THR 6 HG21 THR 6 -5.502 3.197 -1.288 34 2HG2 THR 6 HG22 THR 6 -6.912 4.081 -1.873 35 3HG2 THR 6 HG23 THR 6 -6.729 3.753 -0.150 36 H ILE 7 HN ILE 7 -4.635 4.825 -3.102 37 HA ILE 7 HA ILE 7 -6.515 4.660 -5.335 38 HB ILE 7 HB ILE 7 -4.464 4.783 -6.892 39 1HG1 ILE 7 HG12 ILE 7 -3.348 6.533 -4.715 40 2HG1 ILE 7 HG11 ILE 7 -2.920 4.828 -4.811 41 1HG2 ILE 7 HG21 ILE 7 -4.588 7.376 -6.773 42 2HG2 ILE 7 HG22 ILE 7 -5.830 7.080 -5.556 43 3HG2 ILE 7 HG23 ILE 7 -6.031 6.453 -7.193 44 1HD1 ILE 7 HD11 ILE 7 -2.605 6.019 -7.383 45 2HD1 ILE 7 HD12 ILE 7 -1.393 5.273 -6.341 46 3HD1 ILE 7 HD13 ILE 7 -1.762 6.989 -6.175 47 H CYS 8 HN CYS 8 -6.127 2.729 -3.420 48 HA CYS 8 HA CYS 8 -4.535 0.689 -4.826 49 1HB CYS 8 HB2 CYS 8 -5.204 1.002 -1.901 50 2HB CYS 8 HB1 CYS 8 -4.610 -0.513 -2.572 51 HA PRO 9 HA PRO 9 -8.056 -1.718 -5.899 52 1HB PRO 9 HB2 PRO 9 -6.691 -4.010 -4.569 53 2HB PRO 9 HB1 PRO 9 -7.360 -3.890 -6.200 54 1HG PRO 9 HG2 PRO 9 -4.732 -3.778 -5.806 55 2HG PRO 9 HG1 PRO 9 -5.515 -2.743 -7.015 56 1HD PRO 9 HD2 PRO 9 -4.477 -2.045 -4.306 57 2HD PRO 9 HD1 PRO 9 -4.475 -1.085 -5.799 58 H ASP 10 HN ASP 10 -9.703 -3.231 -4.981 59 HA ASP 10 HA ASP 10 -10.633 -2.246 -2.483 60 1HB ASP 10 HB2 ASP 10 -12.351 -4.170 -2.828 61 2HB ASP 10 HB1 ASP 10 -12.353 -2.811 -3.948 62 H GLY 11 HN GLY 11 -9.998 -2.867 -0.532 63 1HA GLY 11 HA2 GLY 11 -9.618 -4.351 1.222 64 2HA GLY 11 HA1 GLY 11 -9.661 -5.680 0.075 65 H THR 12 HN THR 12 -7.615 -2.877 -0.363 66 HA THR 12 HA THR 12 -5.276 -4.487 0.412 67 HB THR 12 HB THR 12 -4.015 -3.655 -1.493 68 HG1 THR 12 HG1 THR 12 -6.130 -1.953 -1.693 69 1HG2 THR 12 HG21 THR 12 -6.022 -4.540 -3.235 70 2HG2 THR 12 HG22 THR 12 -6.324 -5.367 -1.706 71 3HG2 THR 12 HG23 THR 12 -4.750 -5.509 -2.490 72 H THR 13 HN THR 13 -3.406 -3.269 1.021 73 HA THR 13 HA THR 13 -4.017 -0.496 1.816 74 HB THR 13 HB THR 13 -3.951 -1.948 3.784 75 HG1 THR 13 HG1 THR 13 -2.874 0.259 3.661 76 1HG2 THR 13 HG21 THR 13 -2.582 -3.760 3.110 77 2HG2 THR 13 HG22 THR 13 -1.702 -2.949 4.405 78 3HG2 THR 13 HG23 THR 13 -1.231 -2.693 2.726 79 H CYS 14 HN CYS 14 -2.208 0.960 1.928 80 HA CYS 14 HA CYS 14 -0.007 0.169 0.135 81 1HB CYS 14 HB2 CYS 14 0.166 2.554 -0.474 82 2HB CYS 14 HB1 CYS 14 -1.423 1.895 -0.850 83 H SER 15 HN SER 15 2.044 0.411 0.797 84 HA SER 15 HA SER 15 2.642 2.044 3.135 85 1HB SER 15 HB2 SER 15 2.332 -0.767 3.319 86 2HB SER 15 HB1 SER 15 4.061 -0.436 3.430 87 HG SER 15 HG SER 15 2.284 1.134 4.920 88 H LEU 16 HN LEU 16 4.795 2.698 3.274 89 HA LEU 16 HA LEU 16 6.223 2.606 0.758 90 1HB LEU 16 HB2 LEU 16 5.918 4.529 2.671 91 2HB LEU 16 HB1 LEU 16 7.510 3.909 3.061 92 HG LEU 16 HG LEU 16 6.695 4.952 0.347 93 1HD1 LEU 16 HD11 LEU 16 8.446 6.275 2.408 94 2HD1 LEU 16 HD12 LEU 16 6.746 6.672 2.155 95 3HD1 LEU 16 HD13 LEU 16 7.915 6.936 0.861 96 1HD2 LEU 16 HD21 LEU 16 9.237 3.851 1.477 97 2HD2 LEU 16 HD22 LEU 16 9.274 5.033 0.169 98 3HD2 LEU 16 HD23 LEU 16 8.448 3.491 -0.058 99 H SER 17 HN SER 17 8.126 1.602 0.357 100 HA SER 17 HA SER 17 9.041 -0.321 2.365 101 1HB SER 17 HB2 SER 17 9.186 -1.703 0.607 102 2HB SER 17 HB1 SER 17 8.724 -0.393 -0.479 103 HG SER 17 HG SER 17 10.693 -0.428 -1.173 104 HA PRO 18 HA PRO 18 12.811 1.776 3.265 105 1HB PRO 18 HB2 PRO 18 14.661 -0.240 3.224 106 2HB PRO 18 HB1 PRO 18 13.522 0.024 4.548 107 1HG PRO 18 HG2 PRO 18 13.366 -1.910 2.271 108 2HG PRO 18 HG1 PRO 18 12.972 -2.160 3.982 109 1HD PRO 18 HD2 PRO 18 11.065 -1.746 2.127 110 2HD PRO 18 HD1 PRO 18 10.908 -1.135 3.787 111 H TYR 19 HN TYR 19 12.233 0.486 0.257 112 HA TYR 19 HA TYR 19 14.828 1.335 -0.824 113 1HB TYR 19 HB2 TYR 19 12.622 -0.323 -2.066 114 2HB TYR 19 HB1 TYR 19 14.099 0.157 -2.898 115 HD1 TYR 19 HD1 TYR 19 16.332 -0.575 -1.801 116 HD2 TYR 19 HD2 TYR 19 12.564 -2.317 -0.869 117 HE1 TYR 19 HE1 TYR 19 17.477 -2.566 -0.926 118 HE2 TYR 19 HE2 TYR 19 13.699 -4.314 0.010 119 HH TYR 19 HH TYR 19 16.559 -5.243 -0.642 120 H GLY 20 HN GLY 20 11.607 2.328 -0.479 121 1HA GLY 20 HA2 GLY 20 10.870 4.508 -1.022 122 2HA GLY 20 HA1 GLY 20 12.107 4.590 -2.267 123 H VAL 21 HN VAL 21 9.672 2.075 -1.716 124 HA VAL 21 HA VAL 21 8.413 2.819 -4.270 125 HB VAL 21 HB VAL 21 8.648 -0.065 -3.495 126 1HG1 VAL 21 HG11 VAL 21 7.855 1.511 -5.847 127 2HG1 VAL 21 HG12 VAL 21 7.307 -0.074 -5.302 128 3HG1 VAL 21 HG13 VAL 21 8.822 0.077 -6.192 129 1HG2 VAL 21 HG21 VAL 21 10.938 1.063 -3.518 130 2HG2 VAL 21 HG22 VAL 21 10.685 1.274 -5.250 131 3HG2 VAL 21 HG23 VAL 21 10.723 -0.347 -4.555 132 H TRP 22 HN TRP 22 6.207 2.304 -4.479 133 HA TRP 22 HA TRP 22 4.850 1.732 -1.923 134 1HB TRP 22 HB2 TRP 22 4.014 3.483 -4.240 135 2HB TRP 22 HB1 TRP 22 2.908 2.992 -2.961 136 HD1 TRP 22 HD1 TRP 22 5.951 5.231 -3.593 137 HE1 TRP 22 HE1 TRP 22 6.137 6.922 -1.662 138 HE3 TRP 22 HE3 TRP 22 2.330 3.349 -0.506 139 HZ2 TRP 22 HZ2 TRP 22 4.911 7.398 0.836 140 HZ3 TRP 22 HZ3 TRP 22 1.900 4.484 1.633 141 HH2 TRP 22 HH2 TRP 22 3.165 6.465 2.290 142 H TYR 23 HN TYR 23 3.207 0.230 -1.896 143 HA TYR 23 HA TYR 23 2.240 -0.932 -4.364 144 1HB TYR 23 HB2 TYR 23 2.819 -3.279 -3.425 145 2HB TYR 23 HB1 TYR 23 4.082 -2.359 -4.236 146 HD1 TYR 23 HD1 TYR 23 5.872 -1.283 -2.910 147 HD2 TYR 23 HD2 TYR 23 2.971 -3.811 -1.097 148 HE1 TYR 23 HE1 TYR 23 7.309 -1.499 -0.927 149 HE2 TYR 23 HE2 TYR 23 4.398 -4.031 0.893 150 HH TYR 23 HH TYR 23 7.329 -3.651 1.108 151 H CYS 24 HN CYS 24 0.393 -2.286 -4.071 152 HA CYS 24 HA CYS 24 -0.890 -1.923 -1.444 153 1HB CYS 24 HB2 CYS 24 -2.392 -2.328 -4.021 154 2HB CYS 24 HB1 CYS 24 -2.986 -1.678 -2.497 155 H SER 25 HN SER 25 -1.150 -3.722 -0.325 156 HA SER 25 HA SER 25 -1.681 -6.229 -1.769 157 1HB SER 25 HB2 SER 25 0.549 -5.598 0.013 158 2HB SER 25 HB1 SER 25 -0.339 -7.038 0.511 159 HG SER 25 HG SER 25 -0.117 -7.413 -1.983 160 HA PRO 26 HA PRO 26 -5.029 -6.471 1.134 161 1HB PRO 26 HB2 PRO 26 -5.904 -8.943 0.606 162 2HB PRO 26 HB1 PRO 26 -6.046 -7.643 -0.585 163 1HG PRO 26 HG2 PRO 26 -4.023 -9.844 -0.416 164 2HG PRO 26 HG1 PRO 26 -4.880 -9.220 -1.838 165 1HD PRO 26 HD2 PRO 26 -2.318 -8.507 -1.152 166 2HD PRO 26 HD1 PRO 26 -3.410 -7.484 -2.106 167 H PHE 27 HN PHE 27 -2.282 -7.153 2.120 168 HA PHE 27 HA PHE 27 -3.107 -8.514 4.506 169 1HB PHE 27 HB2 PHE 27 -1.171 -10.227 4.230 170 2HB PHE 27 HB1 PHE 27 -2.710 -10.543 3.437 171 HD1 PHE 27 HD1 PHE 27 0.575 -8.911 2.762 172 HD2 PHE 27 HD2 PHE 27 -2.698 -11.153 1.224 173 HE1 PHE 27 HE1 PHE 27 1.738 -9.118 0.604 174 HE2 PHE 27 HE2 PHE 27 -1.541 -11.366 -0.938 175 HZ PHE 27 HZ PHE 27 0.680 -10.348 -1.250 176 H SER 28 HN SER 28 -2.126 -5.954 4.024 177 HA SER 28 HA SER 28 -0.600 -4.441 4.764 178 1HB SER 28 HB2 SER 28 0.340 -6.653 6.602 179 2HB SER 28 HB1 SER 28 0.522 -4.916 6.846 180 HG SER 28 HG SER 28 -1.228 -5.483 8.032 Start of MODEL 7 1 1H HIS 1 HT1 HIS 1 4.036 8.134 0.210 2 2H HIS 1 HT2 HIS 1 4.954 7.084 -0.747 3 3H HIS 1 HT3 HIS 1 3.781 6.464 0.301 4 HA HIS 1 HA HIS 1 3.277 8.150 -2.083 5 1HB HIS 1 HB2 HIS 1 3.787 6.043 -2.923 6 2HB HIS 1 HB1 HIS 1 3.146 5.211 -1.512 7 HD1 HIS 1 HD1 HIS 1 0.426 5.260 -1.343 8 HD2 HIS 1 HD2 HIS 1 2.098 6.105 -5.050 9 HE1 HIS 1 HE1 HIS 1 -1.437 4.962 -3.003 10 HE2 HIS 1 HE2 HIS 1 -0.366 5.344 -5.250 11 H CYS 2 HN CYS 2 1.835 6.187 0.515 12 HA CYS 2 HA CYS 2 -0.831 6.767 0.091 13 1HB CYS 2 HB2 CYS 2 0.375 6.560 2.846 14 2HB CYS 2 HB1 CYS 2 -1.236 6.077 2.327 15 H ASP 3 HN ASP 3 -1.461 8.778 -0.392 16 HA ASP 3 HA ASP 3 -0.506 11.067 1.093 17 1HB ASP 3 HB2 ASP 3 -0.766 11.571 -1.167 18 2HB ASP 3 HB1 ASP 3 -2.272 10.667 -1.299 19 H ALA 4 HN ALA 4 -1.308 11.360 3.060 20 HA ALA 4 HA ALA 4 -2.750 11.529 4.810 21 1HB ALA 4 HB1 ALA 4 -5.009 12.588 4.118 22 2HB ALA 4 HB2 ALA 4 -4.281 12.680 2.513 23 3HB ALA 4 HB3 ALA 4 -3.520 13.501 3.875 24 H ALA 5 HN ALA 5 -5.581 11.021 2.879 25 HA ALA 5 HA ALA 5 -5.909 8.370 4.119 26 1HB ALA 5 HB1 ALA 5 -8.145 8.779 4.466 27 2HB ALA 5 HB2 ALA 5 -8.240 9.971 3.169 28 3HB ALA 5 HB3 ALA 5 -7.467 10.390 4.697 29 H THR 6 HN THR 6 -4.502 8.312 1.846 30 HA THR 6 HA THR 6 -5.935 8.201 -0.561 31 HB THR 6 HB THR 6 -3.380 6.856 0.310 32 HG1 THR 6 HG1 THR 6 -2.968 8.489 -1.669 33 1HG2 THR 6 HG21 THR 6 -5.028 6.137 -1.912 34 2HG2 THR 6 HG22 THR 6 -3.450 5.497 -1.453 35 3HG2 THR 6 HG23 THR 6 -3.557 6.902 -2.513 36 H ILE 7 HN ILE 7 -5.085 5.626 1.738 37 HA ILE 7 HA ILE 7 -5.672 3.399 1.771 38 HB ILE 7 HB ILE 7 -7.339 4.404 3.176 39 1HG1 ILE 7 HG12 ILE 7 -8.844 2.492 1.395 40 2HG1 ILE 7 HG11 ILE 7 -7.531 1.964 2.444 41 1HG2 ILE 7 HG21 ILE 7 -8.872 4.921 0.641 42 2HG2 ILE 7 HG22 ILE 7 -8.254 6.105 1.792 43 3HG2 ILE 7 HG23 ILE 7 -9.576 5.034 2.254 44 1HD1 ILE 7 HD11 ILE 7 -9.734 1.607 3.446 45 2HD1 ILE 7 HD12 ILE 7 -10.042 3.342 3.366 46 3HD1 ILE 7 HD13 ILE 7 -8.749 2.722 4.392 47 H CYS 8 HN CYS 8 -4.921 2.620 -0.197 48 HA CYS 8 HA CYS 8 -5.936 2.805 -2.700 49 1HB CYS 8 HB2 CYS 8 -4.251 0.946 -1.299 50 2HB CYS 8 HB1 CYS 8 -5.288 0.072 -2.420 51 HA PRO 9 HA PRO 9 -9.960 1.001 -2.729 52 1HB PRO 9 HB2 PRO 9 -10.198 0.329 -5.329 53 2HB PRO 9 HB1 PRO 9 -10.180 2.012 -4.790 54 1HG PRO 9 HG2 PRO 9 -7.957 0.373 -5.949 55 2HG PRO 9 HG1 PRO 9 -8.423 2.043 -6.318 56 1HD PRO 9 HD2 PRO 9 -6.365 1.413 -4.656 57 2HD PRO 9 HD1 PRO 9 -7.340 2.886 -4.472 58 H ASP 10 HN ASP 10 -11.070 -1.004 -3.948 59 HA ASP 10 HA ASP 10 -11.384 -3.250 -3.918 60 1HB ASP 10 HB2 ASP 10 -9.244 -2.852 -5.494 61 2HB ASP 10 HB1 ASP 10 -8.497 -3.853 -4.252 62 H GLY 11 HN GLY 11 -10.761 -1.889 -1.420 63 1HA GLY 11 HA2 GLY 11 -10.347 -2.397 0.779 64 2HA GLY 11 HA1 GLY 11 -10.689 -4.058 0.320 65 H THR 12 HN THR 12 -8.040 -2.021 -0.820 66 HA THR 12 HA THR 12 -6.162 -3.930 0.413 67 HB THR 12 HB THR 12 -4.617 -3.528 -1.380 68 HG1 THR 12 HG1 THR 12 -5.033 -1.320 -1.746 69 1HG2 THR 12 HG21 THR 12 -7.200 -4.614 -1.789 70 2HG2 THR 12 HG22 THR 12 -5.706 -5.010 -2.637 71 3HG2 THR 12 HG23 THR 12 -6.760 -3.738 -3.255 72 H THR 13 HN THR 13 -4.152 -3.091 1.202 73 HA THR 13 HA THR 13 -4.329 -0.259 2.001 74 HB THR 13 HB THR 13 -4.498 -1.575 3.972 75 HG1 THR 13 HG1 THR 13 -2.055 -1.232 4.697 76 1HG2 THR 13 HG21 THR 13 -2.518 -3.194 4.474 77 2HG2 THR 13 HG22 THR 13 -2.316 -3.199 2.722 78 3HG2 THR 13 HG23 THR 13 -3.838 -3.732 3.436 79 H CYS 14 HN CYS 14 -2.328 0.917 2.209 80 HA CYS 14 HA CYS 14 -0.245 -0.097 0.388 81 1HB CYS 14 HB2 CYS 14 0.280 2.272 -0.083 82 2HB CYS 14 HB1 CYS 14 -1.380 1.864 -0.505 83 H SER 15 HN SER 15 1.834 -0.150 1.034 84 HA SER 15 HA SER 15 2.669 1.242 3.447 85 1HB SER 15 HB2 SER 15 3.447 -0.723 4.596 86 2HB SER 15 HB1 SER 15 1.755 -0.989 4.179 87 HG SER 15 HG SER 15 3.708 -2.574 3.629 88 H LEU 16 HN LEU 16 4.973 1.307 3.714 89 HA LEU 16 HA LEU 16 6.354 1.306 1.177 90 1HB LEU 16 HB2 LEU 16 6.724 3.173 2.633 91 2HB LEU 16 HB1 LEU 16 7.179 2.123 3.959 92 HG LEU 16 HG LEU 16 9.213 1.465 2.732 93 1HD1 LEU 16 HD11 LEU 16 7.859 2.821 0.570 94 2HD1 LEU 16 HD12 LEU 16 9.244 1.731 0.525 95 3HD1 LEU 16 HD13 LEU 16 9.487 3.454 0.812 96 1HD2 LEU 16 HD21 LEU 16 10.186 3.908 2.694 97 2HD2 LEU 16 HD22 LEU 16 9.719 3.138 4.211 98 3HD2 LEU 16 HD23 LEU 16 8.636 4.298 3.441 99 H SER 17 HN SER 17 8.050 0.036 0.569 100 HA SER 17 HA SER 17 8.369 -2.457 2.052 101 1HB SER 17 HB2 SER 17 8.021 -2.065 -0.585 102 2HB SER 17 HB1 SER 17 9.784 -2.034 -0.529 103 HG SER 17 HG SER 17 8.275 -4.088 0.694 104 HA PRO 18 HA PRO 18 12.307 -1.640 3.855 105 1HB PRO 18 HB2 PRO 18 13.250 -4.162 2.578 106 2HB PRO 18 HB1 PRO 18 13.321 -3.664 4.273 107 1HG PRO 18 HG2 PRO 18 11.539 -5.466 3.469 108 2HG PRO 18 HG1 PRO 18 11.106 -4.234 4.669 109 1HD PRO 18 HD2 PRO 18 10.410 -4.384 1.768 110 2HD PRO 18 HD1 PRO 18 9.438 -3.802 3.135 111 H TYR 19 HN TYR 19 12.174 -2.583 0.475 112 HA TYR 19 HA TYR 19 14.815 -1.510 -0.075 113 1HB TYR 19 HB2 TYR 19 13.033 -2.227 -2.327 114 2HB TYR 19 HB1 TYR 19 14.726 -2.626 -2.057 115 HD1 TYR 19 HD1 TYR 19 11.530 -3.967 -2.300 116 HD2 TYR 19 HD2 TYR 19 15.082 -4.304 0.019 117 HE1 TYR 19 HE1 TYR 19 10.877 -6.244 -1.641 118 HE2 TYR 19 HE2 TYR 19 14.438 -6.583 0.684 119 HH TYR 19 HH TYR 19 12.145 -8.368 -0.854 120 H GLY 20 HN GLY 20 11.505 -0.515 -0.230 121 1HA GLY 20 HA2 GLY 20 11.119 1.902 -0.249 122 2HA GLY 20 HA1 GLY 20 12.377 2.020 -1.470 123 H VAL 21 HN VAL 21 9.443 0.036 -1.059 124 HA VAL 21 HA VAL 21 8.493 1.040 -3.653 125 HB VAL 21 HB VAL 21 8.457 -1.861 -2.808 126 1HG1 VAL 21 HG11 VAL 21 7.413 -0.516 -5.297 127 2HG1 VAL 21 HG12 VAL 21 6.456 -1.303 -4.042 128 3HG1 VAL 21 HG13 VAL 21 7.530 -2.259 -5.063 129 1HG2 VAL 21 HG21 VAL 21 9.941 -2.200 -4.746 130 2HG2 VAL 21 HG22 VAL 21 10.670 -1.169 -3.515 131 3HG2 VAL 21 HG23 VAL 21 10.003 -0.453 -4.982 132 H TRP 22 HN TRP 22 6.312 1.337 -3.830 133 HA TRP 22 HA TRP 22 4.719 0.782 -1.413 134 1HB TRP 22 HB2 TRP 22 4.408 3.025 -3.422 135 2HB TRP 22 HB1 TRP 22 3.331 2.731 -2.061 136 HD1 TRP 22 HD1 TRP 22 6.919 3.891 -2.825 137 HE1 TRP 22 HE1 TRP 22 7.788 5.218 -0.798 138 HE3 TRP 22 HE3 TRP 22 3.037 3.081 0.402 139 HZ2 TRP 22 HZ2 TRP 22 6.940 5.840 1.823 140 HZ3 TRP 22 HZ3 TRP 22 3.144 4.076 2.650 141 HH2 TRP 22 HH2 TRP 22 5.057 5.426 3.345 142 H TYR 23 HN TYR 23 3.118 -0.637 -1.655 143 HA TYR 23 HA TYR 23 1.679 -0.801 -4.184 144 1HB TYR 23 HB2 TYR 23 1.910 -3.282 -4.247 145 2HB TYR 23 HB1 TYR 23 3.427 -2.433 -4.525 146 HD1 TYR 23 HD1 TYR 23 1.673 -4.802 -2.454 147 HD2 TYR 23 HD2 TYR 23 5.101 -2.291 -2.649 148 HE1 TYR 23 HE1 TYR 23 2.719 -6.099 -0.645 149 HE2 TYR 23 HE2 TYR 23 6.157 -3.581 -0.843 150 HH TYR 23 HH TYR 23 5.530 -6.410 0.007 151 H CYS 24 HN CYS 24 -0.365 -1.860 -4.021 152 HA CYS 24 HA CYS 24 -1.316 -2.108 -1.244 153 1HB CYS 24 HB2 CYS 24 -3.269 -1.603 -3.429 154 2HB CYS 24 HB1 CYS 24 -3.266 -1.031 -1.764 155 H SER 25 HN SER 25 -2.313 -3.932 -0.624 156 HA SER 25 HA SER 25 -3.276 -5.820 -2.629 157 1HB SER 25 HB2 SER 25 -0.844 -6.177 -1.053 158 2HB SER 25 HB1 SER 25 -1.991 -7.499 -0.837 159 HG SER 25 HG SER 25 -0.962 -6.526 -3.297 160 HA PRO 26 HA PRO 26 -6.364 -6.321 0.513 161 1HB PRO 26 HB2 PRO 26 -7.793 -8.304 -0.562 162 2HB PRO 26 HB1 PRO 26 -7.716 -6.713 -1.330 163 1HG PRO 26 HG2 PRO 26 -6.246 -9.223 -2.023 164 2HG PRO 26 HG1 PRO 26 -7.002 -8.036 -3.100 165 1HD PRO 26 HD2 PRO 26 -4.304 -8.124 -2.508 166 2HD PRO 26 HD1 PRO 26 -5.164 -6.680 -3.078 167 H PHE 27 HN PHE 27 -4.956 -7.044 2.215 168 HA PHE 27 HA PHE 27 -4.819 -9.968 2.523 169 1HB PHE 27 HB2 PHE 27 -3.048 -7.738 3.433 170 2HB PHE 27 HB1 PHE 27 -3.120 -9.208 4.398 171 HD1 PHE 27 HD1 PHE 27 -2.910 -8.362 0.762 172 HD2 PHE 27 HD2 PHE 27 -1.418 -10.677 4.006 173 HE1 PHE 27 HE1 PHE 27 -1.288 -9.428 -0.750 174 HE2 PHE 27 HE2 PHE 27 0.209 -11.746 2.501 175 HZ PHE 27 HZ PHE 27 0.276 -11.121 0.120 176 H SER 28 HN SER 28 -7.182 -8.397 3.089 177 HA SER 28 HA SER 28 -7.307 -8.420 6.015 178 1HB SER 28 HB2 SER 28 -8.148 -6.445 4.623 179 2HB SER 28 HB1 SER 28 -9.487 -7.490 4.148 180 HG SER 28 HG SER 28 -8.857 -6.438 6.677 Start of MODEL 8 1 1H HIS 1 HT1 HIS 1 2.149 5.473 2.493 2 2H HIS 1 HT2 HIS 1 1.465 6.864 3.171 3 3H HIS 1 HT3 HIS 1 3.091 6.863 2.704 4 HA HIS 1 HA HIS 1 2.198 7.950 0.940 5 1HB HIS 1 HB2 HIS 1 3.257 6.337 -0.276 6 2HB HIS 1 HB1 HIS 1 2.423 5.024 0.545 7 HD1 HIS 1 HD1 HIS 1 -0.087 4.561 -0.321 8 HD2 HIS 1 HD2 HIS 1 2.298 6.929 -2.764 9 HE1 HIS 1 HE1 HIS 1 -1.228 4.576 -2.559 10 HE2 HIS 1 HE2 HIS 1 0.183 6.091 -3.997 11 H CYS 2 HN CYS 2 -0.018 5.342 1.892 12 HA CYS 2 HA CYS 2 -2.223 6.004 0.378 13 1HB CYS 2 HB2 CYS 2 -1.934 4.763 3.094 14 2HB CYS 2 HB1 CYS 2 -3.534 5.098 2.439 15 H ASP 3 HN ASP 3 -2.907 8.024 0.115 16 HA ASP 3 HA ASP 3 -2.781 10.099 1.973 17 1HB ASP 3 HB2 ASP 3 -3.638 9.776 -0.679 18 2HB ASP 3 HB1 ASP 3 -5.035 10.411 0.186 19 H ALA 4 HN ALA 4 -4.734 11.294 2.823 20 HA ALA 4 HA ALA 4 -6.079 9.725 4.702 21 1HB ALA 4 HB1 ALA 4 -5.759 12.431 4.225 22 2HB ALA 4 HB2 ALA 4 -6.658 11.700 5.553 23 3HB ALA 4 HB3 ALA 4 -7.497 12.174 4.076 24 H ALA 5 HN ALA 5 -6.868 10.512 1.420 25 HA ALA 5 HA ALA 5 -9.406 9.044 1.713 26 1HB ALA 5 HB1 ALA 5 -9.442 11.632 1.235 27 2HB ALA 5 HB2 ALA 5 -10.573 10.541 0.434 28 3HB ALA 5 HB3 ALA 5 -9.135 11.103 -0.419 29 H THR 6 HN THR 6 -7.245 7.581 1.180 30 HA THR 6 HA THR 6 -7.603 6.883 -1.648 31 HB THR 6 HB THR 6 -4.924 7.072 -0.256 32 HG1 THR 6 HG1 THR 6 -5.908 9.052 -1.115 33 1HG2 THR 6 HG21 THR 6 -4.514 6.638 -2.968 34 2HG2 THR 6 HG22 THR 6 -5.805 5.515 -2.542 35 3HG2 THR 6 HG23 THR 6 -4.272 5.468 -1.672 36 H ILE 7 HN ILE 7 -5.431 5.608 0.853 37 HA ILE 7 HA ILE 7 -5.160 3.511 1.702 38 HB ILE 7 HB ILE 7 -8.124 3.100 1.474 39 1HG1 ILE 7 HG12 ILE 7 -7.801 5.416 2.246 40 2HG1 ILE 7 HG11 ILE 7 -8.447 4.397 3.528 41 1HG2 ILE 7 HG21 ILE 7 -6.051 2.332 3.522 42 2HG2 ILE 7 HG22 ILE 7 -6.873 1.264 2.384 43 3HG2 ILE 7 HG23 ILE 7 -7.782 2.031 3.687 44 1HD1 ILE 7 HD11 ILE 7 -6.122 4.189 4.414 45 2HD1 ILE 7 HD12 ILE 7 -6.797 5.817 4.476 46 3HD1 ILE 7 HD13 ILE 7 -5.628 5.394 3.225 47 H CYS 8 HN CYS 8 -4.385 3.309 -0.732 48 HA CYS 8 HA CYS 8 -4.061 1.945 -2.520 49 1HB CYS 8 HB2 CYS 8 -5.340 0.210 -0.479 50 2HB CYS 8 HB1 CYS 8 -5.195 -0.434 -2.111 51 HA PRO 9 HA PRO 9 -7.297 2.212 -5.498 52 1HB PRO 9 HB2 PRO 9 -7.553 -0.463 -6.347 53 2HB PRO 9 HB1 PRO 9 -6.528 0.779 -7.069 54 1HG PRO 9 HG2 PRO 9 -5.826 -1.379 -5.149 55 2HG PRO 9 HG1 PRO 9 -4.849 -0.656 -6.439 56 1HD PRO 9 HD2 PRO 9 -4.412 -0.075 -3.859 57 2HD PRO 9 HD1 PRO 9 -4.236 1.159 -5.125 58 H ASP 10 HN ASP 10 -7.900 -1.106 -4.369 59 HA ASP 10 HA ASP 10 -10.205 -0.321 -2.835 60 1HB ASP 10 HB2 ASP 10 -10.478 -1.355 -5.598 61 2HB ASP 10 HB1 ASP 10 -11.544 -2.071 -4.393 62 H GLY 11 HN GLY 11 -10.299 -1.645 -1.150 63 1HA GLY 11 HA2 GLY 11 -10.016 -3.492 0.185 64 2HA GLY 11 HA1 GLY 11 -10.289 -4.442 -1.269 65 H THR 12 HN THR 12 -7.676 -2.217 -0.352 66 HA THR 12 HA THR 12 -5.785 -4.441 -0.306 67 HB THR 12 HB THR 12 -4.321 -2.608 -1.709 68 HG1 THR 12 HG1 THR 12 -6.285 -2.554 -3.493 69 1HG2 THR 12 HG21 THR 12 -5.200 -4.145 -3.732 70 2HG2 THR 12 HG22 THR 12 -5.763 -5.105 -2.365 71 3HG2 THR 12 HG23 THR 12 -4.052 -4.710 -2.519 72 H THR 13 HN THR 13 -3.743 -3.901 0.665 73 HA THR 13 HA THR 13 -3.890 -1.509 2.382 74 HB THR 13 HB THR 13 -4.017 -3.575 3.688 75 HG1 THR 13 HG1 THR 13 -2.770 -2.658 5.132 76 1HG2 THR 13 HG21 THR 13 -1.271 -4.244 2.632 77 2HG2 THR 13 HG22 THR 13 -2.756 -4.978 2.028 78 3HG2 THR 13 HG23 THR 13 -2.277 -5.214 3.709 79 H CYS 14 HN CYS 14 -1.873 -0.443 2.886 80 HA CYS 14 HA CYS 14 0.135 -0.811 0.760 81 1HB CYS 14 HB2 CYS 14 0.667 1.671 1.428 82 2HB CYS 14 HB1 CYS 14 -0.680 1.311 0.354 83 H SER 15 HN SER 15 2.151 -1.289 1.318 84 HA SER 15 HA SER 15 3.022 -0.787 4.082 85 1HB SER 15 HB2 SER 15 4.104 -3.204 2.746 86 2HB SER 15 HB1 SER 15 3.680 -2.943 4.438 87 HG SER 15 HG SER 15 2.292 -4.261 2.686 88 H LEU 16 HN LEU 16 5.074 -0.038 4.319 89 HA LEU 16 HA LEU 16 6.420 0.842 1.916 90 1HB LEU 16 HB2 LEU 16 6.298 2.447 3.650 91 2HB LEU 16 HB1 LEU 16 6.874 1.310 4.852 92 HG LEU 16 HG LEU 16 9.104 1.339 3.792 93 1HD1 LEU 16 HD11 LEU 16 8.327 1.910 1.513 94 2HD1 LEU 16 HD12 LEU 16 9.641 2.941 2.078 95 3HD1 LEU 16 HD13 LEU 16 7.985 3.547 2.073 96 1HD2 LEU 16 HD21 LEU 16 8.833 2.792 5.632 97 2HD2 LEU 16 HD22 LEU 16 7.899 3.947 4.681 98 3HD2 LEU 16 HD23 LEU 16 9.625 3.745 4.378 99 H SER 17 HN SER 17 8.052 -0.156 0.959 100 HA SER 17 HA SER 17 9.157 -2.567 2.101 101 1HB SER 17 HB2 SER 17 8.653 -1.718 -0.477 102 2HB SER 17 HB1 SER 17 10.406 -1.574 -0.358 103 HG SER 17 HG SER 17 8.973 -3.898 0.397 104 HA PRO 18 HA PRO 18 12.946 -1.259 3.939 105 1HB PRO 18 HB2 PRO 18 14.321 -2.853 1.811 106 2HB PRO 18 HB1 PRO 18 14.590 -2.846 3.558 107 1HG PRO 18 HG2 PRO 18 13.224 -4.817 2.412 108 2HG PRO 18 HG1 PRO 18 12.728 -4.164 3.984 109 1HD PRO 18 HD2 PRO 18 11.497 -3.790 1.304 110 2HD PRO 18 HD1 PRO 18 10.735 -3.808 2.907 111 H TYR 19 HN TYR 19 12.860 -1.225 0.397 112 HA TYR 19 HA TYR 19 14.931 0.739 0.148 113 1HB TYR 19 HB2 TYR 19 13.006 -0.571 -1.739 114 2HB TYR 19 HB1 TYR 19 13.880 0.867 -2.256 115 HD1 TYR 19 HD1 TYR 19 14.668 -2.342 -0.491 116 HD2 TYR 19 HD2 TYR 19 15.789 0.478 -3.473 117 HE1 TYR 19 HE1 TYR 19 16.610 -3.734 -1.068 118 HE2 TYR 19 HE2 TYR 19 17.734 -0.907 -4.059 119 HH TYR 19 HH TYR 19 19.185 -2.690 -2.754 120 H GLY 20 HN GLY 20 11.705 1.080 -1.266 121 1HA GLY 20 HA2 GLY 20 10.749 3.174 0.304 122 2HA GLY 20 HA1 GLY 20 11.704 3.895 -0.983 123 H VAL 21 HN VAL 21 9.749 0.968 -1.240 124 HA VAL 21 HA VAL 21 8.021 2.399 -3.154 125 HB VAL 21 HB VAL 21 8.712 -0.543 -3.154 126 1HG1 VAL 21 HG11 VAL 21 6.758 1.095 -4.640 127 2HG1 VAL 21 HG12 VAL 21 6.722 -0.621 -4.227 128 3HG1 VAL 21 HG13 VAL 21 7.689 -0.061 -5.594 129 1HG2 VAL 21 HG21 VAL 21 10.658 0.421 -3.923 130 2HG2 VAL 21 HG22 VAL 21 9.820 1.799 -4.636 131 3HG2 VAL 21 HG23 VAL 21 9.755 0.222 -5.424 132 H TRP 22 HN TRP 22 5.815 1.977 -3.152 133 HA TRP 22 HA TRP 22 4.812 0.608 -0.744 134 1HB TRP 22 HB2 TRP 22 3.671 2.966 -2.256 135 2HB TRP 22 HB1 TRP 22 2.809 2.109 -0.983 136 HD1 TRP 22 HD1 TRP 22 5.765 4.487 -1.519 137 HE1 TRP 22 HE1 TRP 22 6.380 5.549 0.743 138 HE3 TRP 22 HE3 TRP 22 2.718 1.734 1.526 139 HZ2 TRP 22 HZ2 TRP 22 5.666 5.259 3.460 140 HZ3 TRP 22 HZ3 TRP 22 2.744 2.188 3.944 141 HH2 TRP 22 HH2 TRP 22 4.188 3.914 4.890 142 H TYR 23 HN TYR 23 3.680 -1.187 -1.111 143 HA TYR 23 HA TYR 23 2.491 -1.561 -3.781 144 1HB TYR 23 HB2 TYR 23 3.291 -3.767 -1.881 145 2HB TYR 23 HB1 TYR 23 2.848 -3.913 -3.575 146 HD1 TYR 23 HD1 TYR 23 5.496 -2.799 -1.260 147 HD2 TYR 23 HD2 TYR 23 4.444 -3.594 -5.305 148 HE1 TYR 23 HE1 TYR 23 7.871 -2.691 -1.893 149 HE2 TYR 23 HE2 TYR 23 6.814 -3.486 -5.950 150 HH TYR 23 HH TYR 23 8.959 -3.564 -5.098 151 H CYS 24 HN CYS 24 0.491 -2.739 -3.905 152 HA CYS 24 HA CYS 24 -1.132 -2.495 -1.456 153 1HB CYS 24 HB2 CYS 24 -1.824 -2.056 -4.352 154 2HB CYS 24 HB1 CYS 24 -3.074 -2.408 -3.165 155 H SER 25 HN SER 25 -1.631 -4.393 -0.585 156 HA SER 25 HA SER 25 -1.945 -6.723 -2.364 157 1HB SER 25 HB2 SER 25 -1.536 -7.801 0.123 158 2HB SER 25 HB1 SER 25 -0.278 -7.565 -1.090 159 HG SER 25 HG SER 25 0.107 -6.668 1.087 160 HA PRO 26 HA PRO 26 -6.130 -6.654 -0.779 161 1HB PRO 26 HB2 PRO 26 -7.144 -8.561 -2.366 162 2HB PRO 26 HB1 PRO 26 -6.710 -6.969 -2.998 163 1HG PRO 26 HG2 PRO 26 -5.219 -9.552 -3.179 164 2HG PRO 26 HG1 PRO 26 -5.431 -8.291 -4.406 165 1HD PRO 26 HD2 PRO 26 -3.181 -8.590 -2.830 166 2HD PRO 26 HD1 PRO 26 -3.663 -7.080 -3.625 167 H PHE 27 HN PHE 27 -5.634 -7.451 1.321 168 HA PHE 27 HA PHE 27 -6.006 -10.360 1.605 169 1HB PHE 27 HB2 PHE 27 -4.031 -8.534 2.874 170 2HB PHE 27 HB1 PHE 27 -4.720 -9.798 3.888 171 HD1 PHE 27 HD1 PHE 27 -3.548 -11.757 4.017 172 HD2 PHE 27 HD2 PHE 27 -3.301 -9.447 0.452 173 HE1 PHE 27 HE1 PHE 27 -1.950 -13.378 3.083 174 HE2 PHE 27 HE2 PHE 27 -1.703 -11.063 -0.490 175 HZ PHE 27 HZ PHE 27 -1.025 -13.032 0.826 176 H SER 28 HN SER 28 -6.809 -10.937 3.859 177 HA SER 28 HA SER 28 -8.474 -8.883 5.083 178 1HB SER 28 HB2 SER 28 -9.822 -11.476 4.440 179 2HB SER 28 HB1 SER 28 -10.527 -9.881 4.702 180 HG SER 28 HG SER 28 -9.507 -11.017 2.393 Start of MODEL 9 1 1H HIS 1 HT1 HIS 1 6.652 -3.496 0.106 2 2H HIS 1 HT2 HIS 1 7.787 -4.587 0.722 3 3H HIS 1 HT3 HIS 1 7.913 -2.940 1.086 4 HA HIS 1 HA HIS 1 6.602 -4.904 2.534 5 1HB HIS 1 HB2 HIS 1 7.673 -3.171 3.685 6 2HB HIS 1 HB1 HIS 1 6.956 -1.923 2.671 7 HD1 HIS 1 HD1 HIS 1 4.226 -1.685 3.056 8 HD2 HIS 1 HD2 HIS 1 6.462 -3.426 6.095 9 HE1 HIS 1 HE1 HIS 1 2.773 -1.570 5.104 10 HE2 HIS 1 HE2 HIS 1 4.194 -2.527 6.957 11 H CYS 2 HN CYS 2 4.471 -5.176 3.186 12 HA CYS 2 HA CYS 2 2.372 -3.578 2.023 13 1HB CYS 2 HB2 CYS 2 3.173 -5.722 0.545 14 2HB CYS 2 HB1 CYS 2 1.854 -6.404 1.493 15 H ASP 3 HN ASP 3 0.321 -5.544 2.436 16 HA ASP 3 HA ASP 3 0.170 -5.410 5.338 17 1HB ASP 3 HB2 ASP 3 -2.045 -5.200 5.029 18 2HB ASP 3 HB1 ASP 3 -1.693 -5.062 3.310 19 H ALA 4 HN ALA 4 1.054 -7.611 2.949 20 HA ALA 4 HA ALA 4 1.325 -9.733 4.883 21 1HB ALA 4 HB1 ALA 4 -0.303 -10.315 2.419 22 2HB ALA 4 HB2 ALA 4 -1.017 -9.959 3.991 23 3HB ALA 4 HB3 ALA 4 0.010 -11.378 3.790 24 H ALA 5 HN ALA 5 1.306 -9.218 1.344 25 HA ALA 5 HA ALA 5 4.133 -9.624 1.155 26 1HB ALA 5 HB1 ALA 5 2.780 -11.689 -0.443 27 2HB ALA 5 HB2 ALA 5 2.782 -11.960 1.300 28 3HB ALA 5 HB3 ALA 5 4.306 -11.750 0.438 29 H THR 6 HN THR 6 4.669 -8.157 -0.313 30 HA THR 6 HA THR 6 3.568 -8.226 -2.957 31 HB THR 6 HB THR 6 2.833 -5.961 -1.115 32 HG1 THR 6 HG1 THR 6 1.543 -7.864 -2.664 33 1HG2 THR 6 HG21 THR 6 3.769 -5.693 -3.831 34 2HG2 THR 6 HG22 THR 6 3.289 -4.445 -2.680 35 3HG2 THR 6 HG23 THR 6 2.075 -5.215 -3.701 36 H ILE 7 HN ILE 7 5.518 -6.487 -0.578 37 HA ILE 7 HA ILE 7 7.516 -5.404 -0.721 38 HB ILE 7 HB ILE 7 8.136 -6.962 -3.212 39 1HG1 ILE 7 HG12 ILE 7 8.770 -8.243 -0.629 40 2HG1 ILE 7 HG11 ILE 7 7.061 -8.220 -1.049 41 1HG2 ILE 7 HG21 ILE 7 10.112 -6.828 -1.084 42 2HG2 ILE 7 HG22 ILE 7 9.598 -5.236 -1.642 43 3HG2 ILE 7 HG23 ILE 7 10.254 -6.403 -2.790 44 1HD1 ILE 7 HD11 ILE 7 8.993 -9.107 -3.116 45 2HD1 ILE 7 HD12 ILE 7 7.336 -9.629 -2.812 46 3HD1 ILE 7 HD13 ILE 7 8.644 -10.192 -1.771 47 H CYS 8 HN CYS 8 5.840 -3.687 -1.486 48 HA CYS 8 HA CYS 8 5.682 -2.851 -4.135 49 1HB CYS 8 HB2 CYS 8 5.076 -1.739 -1.507 50 2HB CYS 8 HB1 CYS 8 5.552 -0.506 -2.670 51 HA PRO 9 HA PRO 9 9.525 -0.977 -5.176 52 1HB PRO 9 HB2 PRO 9 8.196 1.424 -6.221 53 2HB PRO 9 HB1 PRO 9 9.097 0.177 -7.086 54 1HG PRO 9 HG2 PRO 9 6.428 0.413 -7.312 55 2HG PRO 9 HG1 PRO 9 7.238 -1.164 -7.359 56 1HD PRO 9 HD2 PRO 9 5.777 0.150 -5.095 57 2HD PRO 9 HD1 PRO 9 5.730 -1.543 -5.632 58 H ASP 10 HN ASP 10 11.056 0.261 -4.253 59 HA ASP 10 HA ASP 10 12.054 1.645 -2.749 60 1HB ASP 10 HB2 ASP 10 9.834 3.625 -3.146 61 2HB ASP 10 HB1 ASP 10 11.559 3.916 -2.949 62 H GLY 11 HN GLY 11 11.002 3.549 -0.966 63 1HA GLY 11 HA2 GLY 11 9.989 1.770 1.076 64 2HA GLY 11 HA1 GLY 11 10.445 3.454 1.288 65 H THR 12 HN THR 12 7.974 1.560 -0.457 66 HA THR 12 HA THR 12 5.997 3.580 0.377 67 HB THR 12 HB THR 12 4.660 2.980 -1.573 68 HG1 THR 12 HG1 THR 12 5.064 1.198 -2.633 69 1HG2 THR 12 HG21 THR 12 7.321 4.125 -1.717 70 2HG2 THR 12 HG22 THR 12 5.826 4.652 -2.490 71 3HG2 THR 12 HG23 THR 12 6.827 3.417 -3.255 72 H THR 13 HN THR 13 3.869 2.834 0.889 73 HA THR 13 HA THR 13 3.790 0.027 1.786 74 HB THR 13 HB THR 13 3.080 2.549 3.208 75 HG1 THR 13 HG1 THR 13 4.697 1.686 4.266 76 1HG2 THR 13 HG21 THR 13 1.451 0.054 3.308 77 2HG2 THR 13 HG22 THR 13 0.944 1.737 3.450 78 3HG2 THR 13 HG23 THR 13 1.742 0.938 4.806 79 H CYS 14 HN CYS 14 1.713 -1.006 1.760 80 HA CYS 14 HA CYS 14 -0.172 0.257 -0.117 81 1HB CYS 14 HB2 CYS 14 -0.700 -2.510 -0.021 82 2HB CYS 14 HB1 CYS 14 0.001 -1.597 -1.351 83 H SER 15 HN SER 15 -2.069 0.803 0.679 84 HA SER 15 HA SER 15 -3.098 -0.652 3.026 85 1HB SER 15 HB2 SER 15 -3.503 2.285 2.410 86 2HB SER 15 HB1 SER 15 -4.080 1.424 3.836 87 HG SER 15 HG SER 15 -1.347 1.348 3.258 88 H LEU 16 HN LEU 16 -5.340 -0.990 3.132 89 HA LEU 16 HA LEU 16 -6.645 -0.939 0.515 90 1HB LEU 16 HB2 LEU 16 -6.569 -3.087 1.641 91 2HB LEU 16 HB1 LEU 16 -7.338 -2.403 3.061 92 HG LEU 16 HG LEU 16 -9.384 -1.992 1.727 93 1HD1 LEU 16 HD11 LEU 16 -9.283 -3.556 -0.452 94 2HD1 LEU 16 HD12 LEU 16 -7.624 -2.958 -0.433 95 3HD1 LEU 16 HD13 LEU 16 -8.971 -1.821 -0.484 96 1HD2 LEU 16 HD21 LEU 16 -9.662 -3.925 2.896 97 2HD2 LEU 16 HD22 LEU 16 -8.242 -4.691 2.185 98 3HD2 LEU 16 HD23 LEU 16 -9.739 -4.578 1.259 99 H SER 17 HN SER 17 -7.879 0.757 0.090 100 HA SER 17 HA SER 17 -8.872 2.549 2.031 101 1HB SER 17 HB2 SER 17 -8.897 3.721 0.102 102 2HB SER 17 HB1 SER 17 -8.974 2.257 -0.878 103 HG SER 17 HG SER 17 -10.881 3.941 -0.579 104 HA PRO 18 HA PRO 18 -12.638 0.811 3.511 105 1HB PRO 18 HB2 PRO 18 -14.431 2.885 3.070 106 2HB PRO 18 HB1 PRO 18 -13.373 2.732 4.475 107 1HG PRO 18 HG2 PRO 18 -13.011 4.356 1.996 108 2HG PRO 18 HG1 PRO 18 -12.611 4.764 3.675 109 1HD PRO 18 HD2 PRO 18 -10.717 4.028 1.931 110 2HD PRO 18 HD1 PRO 18 -10.644 3.532 3.636 111 H TYR 19 HN TYR 19 -12.333 1.858 0.278 112 HA TYR 19 HA TYR 19 -14.925 0.845 -0.558 113 1HB TYR 19 HB2 TYR 19 -12.639 2.189 -1.978 114 2HB TYR 19 HB1 TYR 19 -13.935 1.412 -2.881 115 HD1 TYR 19 HD1 TYR 19 -16.275 2.256 -2.640 116 HD2 TYR 19 HD2 TYR 19 -12.952 4.311 -0.957 117 HE1 TYR 19 HE1 TYR 19 -17.646 4.285 -2.426 118 HE2 TYR 19 HE2 TYR 19 -14.314 6.346 -0.737 119 HH TYR 19 HH TYR 19 -16.670 7.151 -2.199 120 H GLY 20 HN GLY 20 -11.612 0.230 -1.746 121 1HA GLY 20 HA2 GLY 20 -11.242 -2.383 -1.279 122 2HA GLY 20 HA1 GLY 20 -12.412 -2.431 -2.589 123 H VAL 21 HN VAL 21 -9.568 -0.375 -1.961 124 HA VAL 21 HA VAL 21 -8.351 -1.410 -4.420 125 HB VAL 21 HB VAL 21 -9.564 0.720 -4.910 126 1HG1 VAL 21 HG11 VAL 21 -8.193 2.792 -4.109 127 2HG1 VAL 21 HG12 VAL 21 -7.721 1.720 -2.790 128 3HG1 VAL 21 HG13 VAL 21 -9.425 2.083 -3.065 129 1HG2 VAL 21 HG21 VAL 21 -7.458 -0.136 -6.089 130 2HG2 VAL 21 HG22 VAL 21 -6.607 1.132 -5.206 131 3HG2 VAL 21 HG23 VAL 21 -7.900 1.554 -6.328 132 H TRP 22 HN TRP 22 -6.077 -1.215 -4.533 133 HA TRP 22 HA TRP 22 -4.779 -0.619 -1.952 134 1HB TRP 22 HB2 TRP 22 -4.068 -2.710 -4.021 135 2HB TRP 22 HB1 TRP 22 -3.050 -2.303 -2.644 136 HD1 TRP 22 HD1 TRP 22 -6.311 -4.087 -3.536 137 HE1 TRP 22 HE1 TRP 22 -7.040 -5.524 -1.529 138 HE3 TRP 22 HE3 TRP 22 -2.891 -2.472 -0.095 139 HZ2 TRP 22 HZ2 TRP 22 -6.268 -5.921 1.158 140 HZ3 TRP 22 HZ3 TRP 22 -2.955 -3.430 2.171 141 HH2 TRP 22 HH2 TRP 22 -4.609 -5.118 2.783 142 H TYR 23 HN TYR 23 -3.159 0.840 -1.955 143 HA TYR 23 HA TYR 23 -1.882 1.535 -4.502 144 1HB TYR 23 HB2 TYR 23 -2.032 3.987 -3.689 145 2HB TYR 23 HB1 TYR 23 -3.459 3.257 -4.417 146 HD1 TYR 23 HD1 TYR 23 -1.914 4.261 -1.214 147 HD2 TYR 23 HD2 TYR 23 -5.463 2.964 -3.167 148 HE1 TYR 23 HE1 TYR 23 -3.217 4.821 0.795 149 HE2 TYR 23 HE2 TYR 23 -6.776 3.521 -1.164 150 HH TYR 23 HH TYR 23 -5.212 4.672 1.798 151 H CYS 24 HN CYS 24 0.189 2.484 -4.322 152 HA CYS 24 HA CYS 24 1.403 2.322 -1.644 153 1HB CYS 24 HB2 CYS 24 2.249 1.053 -4.193 154 2HB CYS 24 HB1 CYS 24 3.524 1.719 -3.178 155 H SER 25 HN SER 25 2.399 4.110 -1.009 156 HA SER 25 HA SER 25 3.488 5.955 -3.009 157 1HB SER 25 HB2 SER 25 1.383 6.562 -0.954 158 2HB SER 25 HB1 SER 25 2.497 7.827 -1.478 159 HG SER 25 HG SER 25 1.595 6.584 -3.641 160 HA PRO 26 HA PRO 26 6.712 6.263 0.020 161 1HB PRO 26 HB2 PRO 26 8.092 8.341 -0.940 162 2HB PRO 26 HB1 PRO 26 7.974 6.824 -1.839 163 1HG PRO 26 HG2 PRO 26 6.552 9.406 -2.280 164 2HG PRO 26 HG1 PRO 26 7.149 8.235 -3.466 165 1HD PRO 26 HD2 PRO 26 4.508 8.467 -2.568 166 2HD PRO 26 HD1 PRO 26 5.192 7.084 -3.441 167 H PHE 27 HN PHE 27 5.639 6.819 1.945 168 HA PHE 27 HA PHE 27 5.716 9.687 2.584 169 1HB PHE 27 HB2 PHE 27 3.682 9.419 3.961 170 2HB PHE 27 HB1 PHE 27 3.378 9.095 2.259 171 HD1 PHE 27 HD1 PHE 27 3.114 7.854 5.589 172 HD2 PHE 27 HD2 PHE 27 3.321 6.658 1.511 173 HE1 PHE 27 HE1 PHE 27 2.133 5.676 6.181 174 HE2 PHE 27 HE2 PHE 27 2.341 4.479 2.095 175 HZ PHE 27 HZ PHE 27 1.746 3.985 4.433 176 H SER 28 HN SER 28 7.764 7.845 3.080 177 HA SER 28 HA SER 28 9.173 7.141 4.717 178 1HB SER 28 HB2 SER 28 7.572 8.887 6.595 179 2HB SER 28 HB1 SER 28 9.263 8.411 6.746 180 HG SER 28 HG SER 28 9.821 9.905 5.349 Start of MODEL 10 1 1H HIS 1 HT1 HIS 1 0.141 7.284 4.038 2 2H HIS 1 HT2 HIS 1 0.419 5.895 3.114 3 3H HIS 1 HT3 HIS 1 -1.135 6.226 3.695 4 HA HIS 1 HA HIS 1 -0.366 8.462 2.266 5 1HB HIS 1 HB2 HIS 1 1.145 7.648 0.803 6 2HB HIS 1 HB1 HIS 1 0.812 5.985 1.269 7 HD1 HIS 1 HD1 HIS 1 -1.505 5.009 0.104 8 HD2 HIS 1 HD2 HIS 1 0.382 8.226 -1.730 9 HE1 HIS 1 HE1 HIS 1 -2.399 5.061 -2.244 10 HE2 HIS 1 HE2 HIS 1 -1.277 7.044 -3.324 11 H CYS 2 HN CYS 2 -2.062 5.410 2.441 12 HA CYS 2 HA CYS 2 -4.048 5.673 0.574 13 1HB CYS 2 HB2 CYS 2 -5.046 4.740 3.178 14 2HB CYS 2 HB1 CYS 2 -5.031 3.927 1.618 15 H ASP 3 HN ASP 3 -4.838 7.686 0.204 16 HA ASP 3 HA ASP 3 -5.711 9.463 2.238 17 1HB ASP 3 HB2 ASP 3 -4.997 10.297 0.068 18 2HB ASP 3 HB1 ASP 3 -6.290 9.410 -0.732 19 H ALA 4 HN ALA 4 -7.943 10.272 2.450 20 HA ALA 4 HA ALA 4 -9.735 8.268 3.168 21 1HB ALA 4 HB1 ALA 4 -9.625 10.862 3.698 22 2HB ALA 4 HB2 ALA 4 -11.122 9.943 3.848 23 3HB ALA 4 HB3 ALA 4 -10.829 10.922 2.411 24 H ALA 5 HN ALA 5 -9.270 9.896 0.118 25 HA ALA 5 HA ALA 5 -11.653 8.603 -0.999 26 1HB ALA 5 HB1 ALA 5 -11.469 10.105 -2.848 27 2HB ALA 5 HB2 ALA 5 -9.868 10.633 -2.330 28 3HB ALA 5 HB3 ALA 5 -11.287 11.048 -1.368 29 H THR 6 HN THR 6 -9.165 7.177 -0.304 30 HA THR 6 HA THR 6 -8.693 5.974 -2.934 31 HB THR 6 HB THR 6 -6.494 6.647 -0.963 32 HG1 THR 6 HG1 THR 6 -6.891 8.465 -2.116 33 1HG2 THR 6 HG21 THR 6 -6.120 5.476 -3.706 34 2HG2 THR 6 HG22 THR 6 -6.331 4.445 -2.291 35 3HG2 THR 6 HG23 THR 6 -4.968 5.560 -2.373 36 H ILE 7 HN ILE 7 -6.845 5.072 -0.105 37 HA ILE 7 HA ILE 7 -6.748 3.166 1.121 38 HB ILE 7 HB ILE 7 -9.735 2.997 0.735 39 1HG1 ILE 7 HG12 ILE 7 -8.586 4.285 3.149 40 2HG1 ILE 7 HG11 ILE 7 -8.518 5.217 1.657 41 1HG2 ILE 7 HG21 ILE 7 -9.260 2.168 3.247 42 2HG2 ILE 7 HG22 ILE 7 -7.759 1.664 2.471 43 3HG2 ILE 7 HG23 ILE 7 -9.307 1.086 1.856 44 1HD1 ILE 7 HD11 ILE 7 -10.985 4.087 2.954 45 2HD1 ILE 7 HD12 ILE 7 -10.950 4.939 1.410 46 3HD1 ILE 7 HD13 ILE 7 -10.501 5.782 2.893 47 H CYS 8 HN CYS 8 -5.715 1.556 0.122 48 HA CYS 8 HA CYS 8 -6.450 0.375 -2.305 49 1HB CYS 8 HB2 CYS 8 -4.479 -0.149 -0.186 50 2HB CYS 8 HB1 CYS 8 -4.964 -1.579 -1.090 51 HA PRO 9 HA PRO 9 -9.879 -2.097 -0.820 52 1HB PRO 9 HB2 PRO 9 -9.952 -3.192 -3.531 53 2HB PRO 9 HB1 PRO 9 -11.152 -2.207 -2.692 54 1HG PRO 9 HG2 PRO 9 -9.685 -1.260 -4.755 55 2HG PRO 9 HG1 PRO 9 -10.235 -0.230 -3.421 56 1HD PRO 9 HD2 PRO 9 -7.537 -1.448 -3.889 57 2HD PRO 9 HD1 PRO 9 -7.955 0.178 -3.305 58 H ASP 10 HN ASP 10 -10.574 -4.497 -1.367 59 HA ASP 10 HA ASP 10 -10.151 -6.694 -0.969 60 1HB ASP 10 HB2 ASP 10 -7.528 -6.402 -2.403 61 2HB ASP 10 HB1 ASP 10 -8.659 -7.752 -2.425 62 H GLY 11 HN GLY 11 -7.860 -8.160 -0.528 63 1HA GLY 11 HA2 GLY 11 -7.196 -7.308 2.153 64 2HA GLY 11 HA1 GLY 11 -6.704 -8.808 1.380 65 H THR 12 HN THR 12 -6.210 -5.448 0.366 66 HA THR 12 HA THR 12 -3.307 -5.949 0.427 67 HB THR 12 HB THR 12 -3.014 -4.549 -1.455 68 HG1 THR 12 HG1 THR 12 -4.544 -3.145 -2.181 69 1HG2 THR 12 HG21 THR 12 -4.248 -6.856 -1.732 70 2HG2 THR 12 HG22 THR 12 -4.029 -5.781 -3.113 71 3HG2 THR 12 HG23 THR 12 -5.579 -5.834 -2.274 72 H THR 13 HN THR 13 -1.933 -4.138 0.961 73 HA THR 13 HA THR 13 -3.280 -1.985 2.448 74 HB THR 13 HB THR 13 -2.431 -3.827 3.945 75 HG1 THR 13 HG1 THR 13 -1.038 -1.943 5.077 76 1HG2 THR 13 HG21 THR 13 -0.308 -4.511 3.889 77 2HG2 THR 13 HG22 THR 13 0.288 -2.854 3.998 78 3HG2 THR 13 HG23 THR 13 -0.110 -3.546 2.426 79 H CYS 14 HN CYS 14 -2.028 -0.048 2.742 80 HA CYS 14 HA CYS 14 0.069 0.248 0.693 81 1HB CYS 14 HB2 CYS 14 -0.782 2.807 1.366 82 2HB CYS 14 HB1 CYS 14 -1.223 1.906 -0.080 83 H SER 15 HN SER 15 2.024 0.350 1.501 84 HA SER 15 HA SER 15 2.535 2.019 3.849 85 1HB SER 15 HB2 SER 15 3.866 0.354 4.946 86 2HB SER 15 HB1 SER 15 2.322 -0.403 4.553 87 HG SER 15 HG SER 15 4.776 -1.140 3.807 88 H LEU 16 HN LEU 16 4.728 2.754 4.001 89 HA LEU 16 HA LEU 16 5.928 3.109 1.394 90 1HB LEU 16 HB2 LEU 16 5.823 5.060 2.729 91 2HB LEU 16 HB1 LEU 16 6.490 4.238 4.125 92 HG LEU 16 HG LEU 16 8.668 4.068 2.941 93 1HD1 LEU 16 HD11 LEU 16 8.766 4.400 0.753 94 2HD1 LEU 16 HD12 LEU 16 8.349 6.094 1.009 95 3HD1 LEU 16 HD13 LEU 16 7.077 4.906 0.724 96 1HD2 LEU 16 HD21 LEU 16 7.972 5.965 4.489 97 2HD2 LEU 16 HD22 LEU 16 7.744 6.925 3.027 98 3HD2 LEU 16 HD23 LEU 16 9.336 6.270 3.412 99 H SER 17 HN SER 17 7.640 2.065 0.615 100 HA SER 17 HA SER 17 8.850 -0.047 2.172 101 1HB SER 17 HB2 SER 17 9.109 -0.989 0.153 102 2HB SER 17 HB1 SER 17 8.393 0.446 -0.580 103 HG SER 17 HG SER 17 10.287 0.942 -1.315 104 HA PRO 18 HA PRO 18 12.563 1.928 3.487 105 1HB PRO 18 HB2 PRO 18 14.525 0.166 2.703 106 2HB PRO 18 HB1 PRO 18 13.512 -0.042 4.135 107 1HG PRO 18 HG2 PRO 18 13.224 -1.257 1.416 108 2HG PRO 18 HG1 PRO 18 13.010 -2.010 3.008 109 1HD PRO 18 HD2 PRO 18 10.908 -1.250 1.528 110 2HD PRO 18 HD1 PRO 18 10.899 -1.090 3.297 111 H TYR 19 HN TYR 19 11.982 1.352 0.203 112 HA TYR 19 HA TYR 19 14.379 2.786 -0.669 113 1HB TYR 19 HB2 TYR 19 12.237 1.326 -2.224 114 2HB TYR 19 HB1 TYR 19 13.567 2.205 -2.971 115 HD1 TYR 19 HD1 TYR 19 12.493 -0.949 -1.963 116 HD2 TYR 19 HD2 TYR 19 15.964 1.509 -1.993 117 HE1 TYR 19 HE1 TYR 19 13.907 -2.954 -1.790 118 HE2 TYR 19 HE2 TYR 19 17.388 -0.488 -1.819 119 HH TYR 19 HH TYR 19 17.439 -2.694 -1.549 120 H GLY 20 HN GLY 20 10.860 3.038 -0.649 121 1HA GLY 20 HA2 GLY 20 10.077 5.381 -0.246 122 2HA GLY 20 HA1 GLY 20 11.141 5.833 -1.569 123 H VAL 21 HN VAL 21 8.895 3.094 -1.281 124 HA VAL 21 HA VAL 21 7.274 4.262 -3.429 125 HB VAL 21 HB VAL 21 8.906 2.630 -4.385 126 1HG1 VAL 21 HG11 VAL 21 9.267 0.676 -3.408 127 2HG1 VAL 21 HG12 VAL 21 7.587 0.216 -3.688 128 3HG1 VAL 21 HG13 VAL 21 8.037 1.049 -2.200 129 1HG2 VAL 21 HG21 VAL 21 6.089 2.803 -4.791 130 2HG2 VAL 21 HG22 VAL 21 6.609 1.144 -5.090 131 3HG2 VAL 21 HG23 VAL 21 7.359 2.476 -5.970 132 H TRP 22 HN TRP 22 5.106 3.595 -3.490 133 HA TRP 22 HA TRP 22 4.177 2.219 -1.051 134 1HB TRP 22 HB2 TRP 22 2.644 4.231 -2.712 135 2HB TRP 22 HB1 TRP 22 2.141 3.531 -1.178 136 HD1 TRP 22 HD1 TRP 22 4.702 6.028 -2.612 137 HE1 TRP 22 HE1 TRP 22 5.415 7.623 -0.722 138 HE3 TRP 22 HE3 TRP 22 2.286 3.787 1.297 139 HZ2 TRP 22 HZ2 TRP 22 5.008 7.895 2.059 140 HZ3 TRP 22 HZ3 TRP 22 2.499 4.778 3.540 141 HH2 TRP 22 HH2 TRP 22 3.834 6.789 3.911 142 H TYR 23 HN TYR 23 3.060 0.364 -1.324 143 HA TYR 23 HA TYR 23 1.516 -0.098 -3.727 144 1HB TYR 23 HB2 TYR 23 2.691 -2.240 -4.248 145 2HB TYR 23 HB1 TYR 23 3.669 -0.805 -4.533 146 HD1 TYR 23 HD1 TYR 23 5.573 -0.288 -3.086 147 HD2 TYR 23 HD2 TYR 23 3.262 -3.813 -2.505 148 HE1 TYR 23 HE1 TYR 23 7.350 -1.211 -1.660 149 HE2 TYR 23 HE2 TYR 23 5.032 -4.745 -1.076 150 HH TYR 23 HH TYR 23 8.050 -3.785 -1.020 151 H CYS 24 HN CYS 24 0.151 -1.961 -3.610 152 HA CYS 24 HA CYS 24 -0.092 -3.130 -0.921 153 1HB CYS 24 HB2 CYS 24 -2.585 -2.676 -2.481 154 2HB CYS 24 HB1 CYS 24 -2.330 -2.657 -0.734 155 H SER 25 HN SER 25 -0.017 -5.266 -0.946 156 HA SER 25 HA SER 25 -0.757 -6.672 -3.428 157 1HB SER 25 HB2 SER 25 1.697 -6.690 -2.069 158 2HB SER 25 HB1 SER 25 0.944 -8.238 -1.687 159 HG SER 25 HG SER 25 1.907 -8.643 -3.572 160 HA PRO 26 HA PRO 26 -3.716 -8.950 -1.074 161 1HB PRO 26 HB2 PRO 26 -3.910 -11.239 -2.468 162 2HB PRO 26 HB1 PRO 26 -4.459 -9.695 -3.132 163 1HG PRO 26 HG2 PRO 26 -1.913 -11.181 -3.646 164 2HG PRO 26 HG1 PRO 26 -2.970 -10.340 -4.795 165 1HD PRO 26 HD2 PRO 26 -0.663 -9.268 -3.779 166 2HD PRO 26 HD1 PRO 26 -2.038 -8.296 -4.338 167 H PHE 27 HN PHE 27 -2.117 -9.088 0.749 168 HA PHE 27 HA PHE 27 -1.146 -11.847 1.102 169 1HB PHE 27 HB2 PHE 27 -0.146 -9.288 2.370 170 2HB PHE 27 HB1 PHE 27 0.444 -10.898 2.763 171 HD1 PHE 27 HD1 PHE 27 0.167 -11.720 -0.318 172 HD2 PHE 27 HD2 PHE 27 2.137 -8.610 1.820 173 HE1 PHE 27 HE1 PHE 27 1.833 -11.543 -2.118 174 HE2 PHE 27 HE2 PHE 27 3.806 -8.428 0.022 175 HZ PHE 27 HZ PHE 27 3.655 -9.896 -1.950 176 H SER 28 HN SER 28 -0.889 -12.261 3.625 177 HA SER 28 HA SER 28 -3.287 -11.321 5.027 178 1HB SER 28 HB2 SER 28 -3.551 -13.755 5.844 179 2HB SER 28 HB1 SER 28 -4.091 -13.378 4.209 180 HG SER 28 HG SER 28 -2.753 -14.852 3.571
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