NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type |
589066 | 2n0i | 26538 | cing | 1-original | 3 | MR format | nomenclature mapping |
Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 H1 HIS 1 HT1 HIS 1 5.870 19.207 6.755 2 H2 HIS 1 HT2 HIS 1 5.992 20.682 7.572 3 H3 HIS 1 HT3 HIS 1 5.956 20.654 5.880 4 HA HIS 1 HA HIS 1 3.742 19.861 7.688 5 HB2 HIS 1 HB2 HIS 1 4.086 22.265 7.659 6 HB3 HIS 1 HB1 HIS 1 4.163 22.269 5.901 7 HD1 HIS 1 HD1 HIS 1 1.588 21.017 8.429 8 HD2 HIS 1 HD2 HIS 1 1.847 23.219 4.914 9 HE1 HIS 1 HE1 HIS 1 -0.774 21.672 7.871 10 HE2 HIS 1 HE2 HIS 1 -0.595 23.004 5.739 11 HN KCY 2 HN KCY 2 2.161 18.685 6.805 12 HA KCY 2 HA KCY 2 1.140 17.253 5.345 13 HB KCY 2 HB2 KCY 2 2.782 17.983 2.989 14 HBA KCY 2 HB1 KCY 2 3.647 17.252 4.334 15 HG KCY 2 HG1 KCY 2 1.173 15.874 3.579 16 HGA KCY 2 HG2 KCY 2 2.765 15.227 3.969 17 H GLU 3 HN GLU 3 2.214 20.183 3.612 18 HA GLU 3 HA GLU 3 -0.283 21.380 3.509 19 HB2 GLU 3 HB2 GLU 3 0.660 22.797 1.703 20 HB3 GLU 3 HB1 GLU 3 1.715 22.661 3.102 21 HG2 GLU 3 HG2 GLU 3 3.031 20.951 1.891 22 HG3 GLU 3 HG1 GLU 3 2.012 21.218 0.478 23 H GLY 4 HN GLY 4 -2.038 20.505 2.728 24 HA2 GLY 4 HA2 GLY 4 -3.560 19.750 1.182 25 HA3 GLY 4 HA1 GLY 4 -2.372 20.092 -0.062 26 H HCS 5 HN HCS 5 -2.195 17.846 2.682 27 HCA HCS 5 HA HCS 5 -2.498 15.555 0.940 28 HB2 HCS 5 HB2 HCS 5 -0.116 16.237 0.659 29 HB3 HCS 5 HB1 HCS 5 0.117 16.006 2.381 30 HG2 HCS 5 HG2 HCS 5 -0.558 13.608 2.047 31 HG3 HCS 5 HG1 HCS 5 -0.497 13.915 0.313 32 H PHE 6 HN PHE 6 -3.986 16.508 3.122 33 HA PHE 6 HA PHE 6 -3.310 15.114 5.520 34 HB2 PHE 6 HB2 PHE 6 -5.613 15.702 6.258 35 HB3 PHE 6 HB1 PHE 6 -4.688 17.083 5.689 36 HD1 PHE 6 HD2 PHE 6 -7.225 14.603 4.543 37 HD2 PHE 6 HD1 PHE 6 -5.610 18.521 4.141 38 HE1 PHE 6 HE2 PHE 6 -9.062 15.201 3.020 39 HE2 PHE 6 HE1 PHE 6 -7.448 19.126 2.623 40 HZ PHE 6 HZ PHE 6 -9.175 17.465 2.059 41 H THR 7 HN THR 7 -5.140 14.321 2.656 42 HA THR 7 HA THR 7 -6.525 12.068 3.659 43 HB THR 7 HB THR 7 -6.781 11.400 1.280 44 HG1 THR 7 HG1 THR 7 -5.376 13.782 0.625 45 HG21 THR 7 HG21 THR 7 -8.156 13.229 2.510 46 HG22 THR 7 HG22 THR 7 -8.310 13.067 0.761 47 HG23 THR 7 HG23 THR 7 -7.304 14.345 1.442 48 H SER 8 HN SER 8 -3.193 12.494 3.020 49 HA SER 8 HA SER 8 -2.224 10.229 1.918 50 HB2 SER 8 HB2 SER 8 -0.255 10.425 3.413 51 HB3 SER 8 HB1 SER 8 -0.755 11.979 2.751 52 HG SER 8 HG SER 8 -0.608 11.179 5.332 53 H ASP 9 HN ASP 9 -3.230 10.490 5.323 54 HA ASP 9 HA ASP 9 -2.676 7.764 5.934 55 HB2 ASP 9 HB2 ASP 9 -4.428 9.784 7.352 56 HB3 ASP 9 HB1 ASP 9 -4.015 8.200 7.997 57 H PHE 10 HN PHE 10 -5.627 9.538 5.094 58 HA PHE 10 HA PHE 10 -7.437 7.402 5.361 59 HB2 PHE 10 HB2 PHE 10 -8.100 9.787 5.197 60 HB3 PHE 10 HB1 PHE 10 -7.615 9.792 3.506 61 HD1 PHE 10 HD2 PHE 10 -9.622 7.422 5.584 62 HD2 PHE 10 HD1 PHE 10 -9.461 9.941 2.157 63 HE1 PHE 10 HE2 PHE 10 -11.880 6.687 4.942 64 HE2 PHE 10 HE1 PHE 10 -11.719 9.212 1.511 65 HZ PHE 10 HZ PHE 10 -12.931 7.582 2.903 66 HN PH8 11 HN PH8 11 -5.466 6.072 4.296 67 HA PH8 11 HA PH8 11 -6.527 4.954 1.904 68 HZ PH8 11 HZ PH8 11 -6.400 -0.539 -0.643 69 HB PH8 11 HB2 PH8 11 -5.430 6.931 0.924 70 HBA PH8 11 HB1 PH8 11 -3.909 6.456 1.664 71 HD1 PH8 11 HD1 PH8 11 -4.109 2.884 -1.740 72 HD2 PH8 11 HD2 PH8 11 -7.787 3.368 0.350 73 HE1 PH8 11 HE1 PH8 11 -4.409 0.442 -1.707 74 HE2 PH8 11 HE2 PH8 11 -8.091 0.927 0.387 75 HI PH8 11 HI2 PH8 11 -3.907 5.867 -0.670 76 HIA PH8 11 HI1 PH8 11 -3.915 4.402 0.312 77 HJ PH8 11 HJ1 PH8 11 -5.687 5.100 -1.750 78 HJA PH8 11 HJ2 PH8 11 -6.608 5.236 -0.254 79 HN1 NH2 12 H1 NH2 12 -3.592 5.310 3.877 80 HN2 NH2 12 H2 NH2 12 -3.209 3.625 3.928 Start of MODEL 2 1 H1 HIS 1 HT1 HIS 1 4.926 19.796 7.359 2 H2 HIS 1 HT2 HIS 1 4.723 19.271 8.954 3 H3 HIS 1 HT3 HIS 1 3.408 19.905 8.101 4 HA HIS 1 HA HIS 1 4.849 17.405 7.404 5 HB2 HIS 1 HB2 HIS 1 3.387 17.614 9.573 6 HB3 HIS 1 HB1 HIS 1 2.032 17.590 8.453 7 HD1 HIS 1 HD1 HIS 1 5.185 15.455 8.672 8 HD2 HIS 1 HD2 HIS 1 1.052 15.077 8.478 9 HE1 HIS 1 HE1 HIS 1 4.738 12.983 8.632 10 HE2 HIS 1 HE2 HIS 1 2.227 12.784 8.689 11 HN KCY 2 HN KCY 2 2.377 16.240 6.426 12 HA KCY 2 HA KCY 2 1.341 15.925 4.444 13 HB KCY 2 HB2 KCY 2 1.962 17.414 2.485 14 HBA KCY 2 HB1 KCY 2 3.116 18.189 3.555 15 HG KCY 2 HG1 KCY 2 4.249 16.053 3.892 16 HGA KCY 2 HG2 KCY 2 4.192 16.503 2.186 17 H GLU 3 HN GLU 3 1.536 19.430 5.191 18 HA GLU 3 HA GLU 3 -1.271 19.617 5.525 19 HB2 GLU 3 HB2 GLU 3 0.215 21.167 6.667 20 HB3 GLU 3 HB1 GLU 3 0.806 21.783 5.133 21 HG2 GLU 3 HG2 GLU 3 -0.739 23.350 6.095 22 HG3 GLU 3 HG1 GLU 3 -1.440 22.656 4.637 23 H GLY 4 HN GLY 4 -2.515 19.109 3.848 24 HA2 GLY 4 HA2 GLY 4 -3.545 20.420 1.923 25 HA3 GLY 4 HA1 GLY 4 -1.929 20.341 1.230 26 H HCS 5 HN HCS 5 -1.252 17.724 1.972 27 HCA HCS 5 HA HCS 5 -2.909 16.219 0.091 28 HB2 HCS 5 HB2 HCS 5 -1.044 14.563 0.154 29 HB3 HCS 5 HB1 HCS 5 -0.548 16.161 -0.379 30 HG2 HCS 5 HG2 HCS 5 0.348 16.617 1.861 31 HG3 HCS 5 HG1 HCS 5 -0.122 14.994 2.367 32 H PHE 6 HN PHE 6 -4.224 16.659 2.450 33 HA PHE 6 HA PHE 6 -3.912 14.815 4.501 34 HB2 PHE 6 HB2 PHE 6 -5.457 16.780 4.527 35 HB3 PHE 6 HB1 PHE 6 -6.548 15.888 3.472 36 HD1 PHE 6 HD2 PHE 6 -4.624 14.943 6.531 37 HD2 PHE 6 HD1 PHE 6 -8.424 15.263 4.643 38 HE1 PHE 6 HE2 PHE 6 -5.687 13.932 8.506 39 HE2 PHE 6 HE1 PHE 6 -9.493 14.254 6.615 40 HZ PHE 6 HZ PHE 6 -8.125 13.586 8.549 41 H THR 7 HN THR 7 -5.552 14.461 1.393 42 HA THR 7 HA THR 7 -6.876 12.051 1.870 43 HB THR 7 HB THR 7 -7.392 13.356 -0.099 44 HG1 THR 7 HG1 THR 7 -6.277 10.906 -1.019 45 HG21 THR 7 HG21 THR 7 -5.926 13.617 -1.968 46 HG22 THR 7 HG22 THR 7 -4.724 12.543 -1.254 47 HG23 THR 7 HG23 THR 7 -5.035 14.123 -0.534 48 H SER 8 HN SER 8 -3.558 12.611 0.690 49 HA SER 8 HA SER 8 -2.944 9.926 0.131 50 HB2 SER 8 HB2 SER 8 -0.595 10.588 0.213 51 HB3 SER 8 HB1 SER 8 -1.539 11.817 -0.628 52 HG SER 8 HG SER 8 -0.154 11.966 1.747 53 H ASP 9 HN ASP 9 -2.786 11.777 3.124 54 HA ASP 9 HA ASP 9 -1.616 9.546 4.573 55 HB2 ASP 9 HB2 ASP 9 -2.515 12.270 5.540 56 HB3 ASP 9 HB1 ASP 9 -1.645 11.084 6.504 57 H PHE 10 HN PHE 10 -4.265 9.102 3.428 58 HA PHE 10 HA PHE 10 -6.290 9.391 5.361 59 HB2 PHE 10 HB2 PHE 10 -7.610 7.895 4.041 60 HB3 PHE 10 HB1 PHE 10 -6.674 8.887 2.935 61 HD1 PHE 10 HD1 PHE 10 -6.889 5.531 4.478 62 HD2 PHE 10 HD2 PHE 10 -5.213 7.903 1.367 63 HE1 PHE 10 HE1 PHE 10 -6.077 3.493 3.365 64 HE2 PHE 10 HE2 PHE 10 -4.400 5.870 0.251 65 HZ PHE 10 HZ PHE 10 -4.833 3.661 1.248 66 HN PH8 11 HN PH8 11 -3.880 6.874 4.844 67 HA PH8 11 HA PH8 11 -4.875 5.484 7.244 68 HZ PH8 11 HZ PH8 11 -9.497 1.703 4.478 69 HB PH8 11 HB2 PH8 11 -4.824 4.194 5.078 70 HBA PH8 11 HB1 PH8 11 -3.074 4.343 5.102 71 HD1 PH8 11 HD1 PH8 11 -5.326 1.224 5.214 72 HD2 PH8 11 HD2 PH8 11 -7.661 3.714 7.758 73 HE1 PH8 11 HE1 PH8 11 -7.325 0.714 3.875 74 HE2 PH8 11 HE2 PH8 11 -9.663 3.204 6.423 75 HI PH8 11 HI2 PH8 11 -3.719 2.182 5.935 76 HIA PH8 11 HI1 PH8 11 -3.029 3.133 7.250 77 HJ PH8 11 HJ1 PH8 11 -5.333 3.715 7.970 78 HJA PH8 11 HJ2 PH8 11 -4.966 1.995 8.077 79 HN1 NH2 12 H1 NH2 12 -3.180 7.848 7.279 80 HN2 NH2 12 H2 NH2 12 -1.690 7.383 8.017 Start of MODEL 3 1 H1 HIS 1 HT1 HIS 1 4.406 19.442 8.162 2 H2 HIS 1 HT2 HIS 1 5.091 18.115 7.368 3 H3 HIS 1 HT3 HIS 1 4.778 18.037 9.027 4 HA HIS 1 HA HIS 1 3.066 16.809 8.052 5 HB2 HIS 1 HB2 HIS 1 2.189 19.637 8.666 6 HB3 HIS 1 HB1 HIS 1 1.057 18.312 8.435 7 HD1 HIS 1 HD1 HIS 1 0.661 19.390 11.043 8 HD2 HIS 1 HD2 HIS 1 3.812 16.764 10.377 9 HE1 HIS 1 HE1 HIS 1 1.258 18.469 13.304 10 HE2 HIS 1 HE2 HIS 1 3.114 16.823 12.865 11 HN KCY 2 HN KCY 2 1.832 16.259 6.318 12 HA KCY 2 HA KCY 2 1.267 16.084 4.130 13 HB KCY 2 HB2 KCY 2 3.012 18.499 3.631 14 HBA KCY 2 HB1 KCY 2 3.605 16.846 3.691 15 HG KCY 2 HG1 KCY 2 3.273 17.670 1.398 16 HGA KCY 2 HG2 KCY 2 1.555 17.871 1.739 17 H GLU 3 HN GLU 3 1.394 19.554 5.029 18 HA GLU 3 HA GLU 3 -1.404 19.896 4.889 19 HB2 GLU 3 HB2 GLU 3 0.080 21.370 6.198 20 HB3 GLU 3 HB1 GLU 3 0.775 21.991 4.708 21 HG2 GLU 3 HG2 GLU 3 -1.436 22.877 4.079 22 HG3 GLU 3 HG1 GLU 3 -2.080 22.307 5.618 23 H GLY 4 HN GLY 4 -2.370 19.361 3.012 24 HA2 GLY 4 HA2 GLY 4 -2.879 20.929 0.948 25 HA3 GLY 4 HA1 GLY 4 -1.291 20.339 0.475 26 H HCS 5 HN HCS 5 -1.517 17.718 1.482 27 HCA HCS 5 HA HCS 5 -3.709 16.589 -0.118 28 HB2 HCS 5 HB2 HCS 5 -1.985 14.689 -0.610 29 HB3 HCS 5 HB1 HCS 5 -1.960 16.162 -1.563 30 HG2 HCS 5 HG2 HCS 5 0.283 15.389 -0.927 31 HG3 HCS 5 HG1 HCS 5 -0.081 17.002 -0.315 32 H PHE 6 HN PHE 6 -4.277 16.875 2.365 33 HA PHE 6 HA PHE 6 -3.399 15.139 4.323 34 HB2 PHE 6 HB2 PHE 6 -6.298 15.919 4.005 35 HB3 PHE 6 HB1 PHE 6 -5.444 15.538 5.491 36 HD1 PHE 6 HD1 PHE 6 -5.959 18.069 2.884 37 HD2 PHE 6 HD2 PHE 6 -4.091 17.185 6.608 38 HE1 PHE 6 HE1 PHE 6 -5.479 20.457 3.206 39 HE2 PHE 6 HE2 PHE 6 -3.610 19.577 6.934 40 HZ PHE 6 HZ PHE 6 -4.305 21.215 5.232 41 H THR 7 HN THR 7 -5.727 14.523 1.738 42 HA THR 7 HA THR 7 -6.844 12.153 2.579 43 HB THR 7 HB THR 7 -7.616 13.308 0.574 44 HG1 THR 7 HG1 THR 7 -8.204 11.156 0.680 45 HG21 THR 7 HG21 THR 7 -5.401 13.927 -0.344 46 HG22 THR 7 HG22 THR 7 -6.437 13.151 -1.542 47 HG23 THR 7 HG23 THR 7 -5.135 12.238 -0.781 48 H SER 8 HN SER 8 -3.639 12.640 1.208 49 HA SER 8 HA SER 8 -2.978 10.074 0.449 50 HB2 SER 8 HB2 SER 8 -0.651 10.694 0.755 51 HB3 SER 8 HB1 SER 8 -1.544 12.057 0.086 52 HG SER 8 HG SER 8 -1.469 13.071 2.032 53 H ASP 9 HN ASP 9 -2.916 11.433 3.737 54 HA ASP 9 HA ASP 9 -1.810 8.981 4.814 55 HB2 ASP 9 HB2 ASP 9 -1.207 11.228 5.723 56 HB3 ASP 9 HB1 ASP 9 -2.856 11.383 6.324 57 H PHE 10 HN PHE 10 -4.487 8.818 3.520 58 HA PHE 10 HA PHE 10 -6.484 8.556 5.509 59 HB2 PHE 10 HB2 PHE 10 -6.218 7.827 2.657 60 HB3 PHE 10 HB1 PHE 10 -7.340 6.837 3.585 61 HD1 PHE 10 HD2 PHE 10 -6.668 10.434 4.165 62 HD2 PHE 10 HD1 PHE 10 -9.360 7.528 2.608 63 HE1 PHE 10 HE2 PHE 10 -8.404 12.163 3.945 64 HE2 PHE 10 HE1 PHE 10 -11.097 9.252 2.387 65 HZ PHE 10 HZ PHE 10 -10.622 11.572 3.055 66 HN PH8 11 HN PH8 11 -4.012 6.427 4.282 67 HA PH8 11 HA PH8 11 -4.945 3.983 5.288 68 HZ PH8 11 HZ PH8 11 0.131 -2.755 4.764 69 HB PH8 11 HB2 PH8 11 -3.090 4.179 3.688 70 HBA PH8 11 HB1 PH8 11 -2.090 4.917 4.931 71 HD1 PH8 11 HD1 PH8 11 -0.465 0.778 2.456 72 HD2 PH8 11 HD2 PH8 11 -0.975 0.888 6.681 73 HE1 PH8 11 HE1 PH8 11 0.102 -1.612 2.584 74 HE2 PH8 11 HE2 PH8 11 -0.408 -1.502 6.814 75 HI PH8 11 HI2 PH8 11 -2.242 2.833 6.244 76 HIA PH8 11 HI1 PH8 11 -3.160 2.104 4.924 77 HJ PH8 11 HJ1 PH8 11 -0.298 3.020 4.926 78 HJA PH8 11 HJ2 PH8 11 -1.186 2.725 3.433 79 HN1 NH2 12 H1 NH2 12 -3.203 6.610 6.854 80 HN2 NH2 12 H2 NH2 12 -3.205 5.921 8.439 Start of MODEL 4 1 H1 HIS 1 HT1 HIS 1 6.666 19.518 6.614 2 H2 HIS 1 HT2 HIS 1 5.683 20.242 5.443 3 H3 HIS 1 HT3 HIS 1 6.195 18.643 5.246 4 HA HIS 1 HA HIS 1 4.986 18.160 7.412 5 HB2 HIS 1 HB2 HIS 1 3.829 20.844 6.629 6 HB3 HIS 1 HB1 HIS 1 3.059 19.746 7.767 7 HD1 HIS 1 HD1 HIS 1 3.552 22.254 9.058 8 HD2 HIS 1 HD2 HIS 1 6.634 19.491 8.682 9 HE1 HIS 1 HE1 HIS 1 5.233 22.878 10.819 10 HE2 HIS 1 HE2 HIS 1 7.114 21.226 10.538 11 HN KCY 2 HN KCY 2 3.361 16.743 7.045 12 HA KCY 2 HA KCY 2 1.826 15.478 5.937 13 HB KCY 2 HB2 KCY 2 2.938 16.620 3.378 14 HBA KCY 2 HB1 KCY 2 3.818 15.430 4.326 15 HG KCY 2 HG1 KCY 2 1.032 14.958 3.306 16 HGA KCY 2 HG2 KCY 2 2.171 13.778 3.954 17 H GLU 3 HN GLU 3 1.147 18.222 6.709 18 HA GLU 3 HA GLU 3 -1.435 18.430 5.858 19 HB2 GLU 3 HB2 GLU 3 -1.340 20.818 6.538 20 HB3 GLU 3 HB1 GLU 3 -0.627 19.729 7.719 21 HG2 GLU 3 HG2 GLU 3 1.613 20.300 6.768 22 HG3 GLU 3 HG1 GLU 3 0.814 21.524 5.785 23 H GLY 4 HN GLY 4 -1.984 18.255 3.787 24 HA2 GLY 4 HA2 GLY 4 -2.200 20.298 2.029 25 HA3 GLY 4 HA1 GLY 4 -0.590 19.684 1.687 26 H HCS 5 HN HCS 5 -1.396 16.913 2.343 27 HCA HCS 5 HA HCS 5 -3.013 16.310 -0.044 28 HB2 HCS 5 HB2 HCS 5 -1.663 14.211 -0.224 29 HB3 HCS 5 HB1 HCS 5 -0.721 15.675 -0.474 30 HG2 HCS 5 HG2 HCS 5 0.135 15.533 1.797 31 HG3 HCS 5 HG1 HCS 5 -0.835 14.089 2.085 32 H PHE 6 HN PHE 6 -4.569 16.655 1.918 33 HA PHE 6 HA PHE 6 -4.867 14.916 3.997 34 HB2 PHE 6 HB2 PHE 6 -7.254 15.448 3.961 35 HB3 PHE 6 HB1 PHE 6 -6.267 16.875 3.719 36 HD1 PHE 6 HD2 PHE 6 -8.086 14.281 1.732 37 HD2 PHE 6 HD1 PHE 6 -6.844 18.342 2.056 38 HE1 PHE 6 HE2 PHE 6 -9.370 14.832 -0.292 39 HE2 PHE 6 HE1 PHE 6 -8.131 18.900 0.036 40 HZ PHE 6 HZ PHE 6 -9.395 17.144 -1.142 41 H THR 7 HN THR 7 -5.628 14.267 0.615 42 HA THR 7 HA THR 7 -7.150 11.922 0.986 43 HB THR 7 HB THR 7 -5.320 12.611 -1.330 44 HG1 THR 7 HG1 THR 7 -6.813 14.136 -1.496 45 HG21 THR 7 HG21 THR 7 -7.255 11.139 -2.445 46 HG22 THR 7 HG22 THR 7 -7.249 10.406 -0.840 47 HG23 THR 7 HG23 THR 7 -5.774 10.427 -1.805 48 H SER 8 HN SER 8 -3.674 12.425 0.501 49 HA SER 8 HA SER 8 -2.861 9.745 0.542 50 HB2 SER 8 HB2 SER 8 -1.401 11.566 -0.212 51 HB3 SER 8 HB1 SER 8 -1.332 12.205 1.429 52 HG SER 8 HG SER 8 0.017 10.660 1.990 53 H ASP 9 HN ASP 9 -3.756 11.896 3.141 54 HA ASP 9 HA ASP 9 -2.511 10.946 5.359 55 HB2 ASP 9 HB2 ASP 9 -4.276 12.748 5.249 56 HB3 ASP 9 HB1 ASP 9 -5.486 11.473 5.258 57 H PHE 10 HN PHE 10 -5.192 9.373 3.646 58 HA PHE 10 HA PHE 10 -5.776 7.350 5.469 59 HB2 PHE 10 HB2 PHE 10 -7.105 7.802 3.432 60 HB3 PHE 10 HB1 PHE 10 -5.796 7.171 2.442 61 HD1 PHE 10 HD1 PHE 10 -7.155 5.788 5.620 62 HD2 PHE 10 HD2 PHE 10 -6.748 5.327 1.406 63 HE1 PHE 10 HE1 PHE 10 -8.130 3.534 5.773 64 HE2 PHE 10 HE2 PHE 10 -7.721 3.074 1.555 65 HZ PHE 10 HZ PHE 10 -8.414 2.174 3.739 66 HN PH8 11 HN PH8 11 -3.160 7.608 5.847 67 HA PH8 11 HA PH8 11 -2.117 4.976 5.194 68 HZ PH8 11 HZ PH8 11 3.624 2.909 0.479 69 HB PH8 11 HB2 PH8 11 -0.811 7.548 4.343 70 HBA PH8 11 HB1 PH8 11 0.149 6.114 4.661 71 HD1 PH8 11 HD1 PH8 11 1.603 4.733 3.760 72 HD2 PH8 11 HD2 PH8 11 -0.628 3.232 0.456 73 HE1 PH8 11 HE1 PH8 11 3.693 4.020 2.677 74 HE2 PH8 11 HE2 PH8 11 1.460 2.516 -0.632 75 HI PH8 11 HI2 PH8 11 -2.103 6.244 2.669 76 HIA PH8 11 HI1 PH8 11 -0.397 6.450 2.272 77 HJ PH8 11 HJ1 PH8 11 -1.762 4.070 2.272 78 HJA PH8 11 HJ2 PH8 11 -0.957 4.047 3.838 79 HN1 NH2 12 H1 NH2 12 -1.202 8.089 6.684 80 HN2 NH2 12 H2 NH2 12 -0.604 7.403 8.152 Start of MODEL 5 1 H1 HIS 1 HT1 HIS 1 6.230 17.685 2.897 2 H2 HIS 1 HT2 HIS 1 6.017 16.374 3.943 3 H3 HIS 1 HT3 HIS 1 7.176 17.553 4.294 4 HA HIS 1 HA HIS 1 5.334 17.950 5.709 5 HB2 HIS 1 HB2 HIS 1 5.364 19.863 3.360 6 HB3 HIS 1 HB1 HIS 1 4.682 20.222 4.942 7 HD1 HIS 1 HD1 HIS 1 6.679 19.700 6.938 8 HD2 HIS 1 HD2 HIS 1 7.819 20.937 3.138 9 HE1 HIS 1 HE1 HIS 1 8.992 20.649 7.206 10 HE2 HIS 1 HE2 HIS 1 9.700 21.298 4.876 11 HN KCY 2 HN KCY 2 3.243 17.606 6.154 12 HA KCY 2 HA KCY 2 1.137 16.791 5.929 13 HB KCY 2 HB2 KCY 2 1.837 16.387 3.018 14 HBA KCY 2 HB1 KCY 2 1.995 15.189 4.292 15 HG KCY 2 HG1 KCY 2 0.001 14.915 2.822 16 HGA KCY 2 HG2 KCY 2 -0.617 16.430 3.474 17 H GLU 3 HN GLU 3 2.049 18.959 3.237 18 HA GLU 3 HA GLU 3 0.346 21.016 4.004 19 HB2 GLU 3 HB2 GLU 3 1.384 20.379 1.236 20 HB3 GLU 3 HB1 GLU 3 0.681 21.915 1.724 21 HG2 GLU 3 HG2 GLU 3 2.485 22.248 3.325 22 HG3 GLU 3 HG1 GLU 3 3.181 20.694 2.877 23 H GLY 4 HN GLY 4 -1.767 20.667 4.348 24 HA2 GLY 4 HA2 GLY 4 -3.983 20.664 3.581 25 HA3 GLY 4 HA1 GLY 4 -3.429 20.038 2.038 26 H HCS 5 HN HCS 5 -1.905 17.836 3.291 27 HCA HCS 5 HA HCS 5 -2.219 15.635 3.741 28 HB2 HCS 5 HB2 HCS 5 -4.492 16.519 5.516 29 HB3 HCS 5 HB1 HCS 5 -3.522 15.063 5.669 30 HG2 HCS 5 HG2 HCS 5 -2.395 17.832 5.966 31 HG3 HCS 5 HG1 HCS 5 -3.036 16.897 7.312 32 H PHE 6 HN PHE 6 -3.340 16.335 1.377 33 HA PHE 6 HA PHE 6 -6.041 15.813 0.984 34 HB2 PHE 6 HB2 PHE 6 -4.563 16.722 -0.763 35 HB3 PHE 6 HB1 PHE 6 -3.743 15.170 -0.880 36 HD1 PHE 6 HD1 PHE 6 -7.344 16.161 -0.766 37 HD2 PHE 6 HD2 PHE 6 -4.236 14.161 -2.879 38 HE1 PHE 6 HE1 PHE 6 -8.970 15.433 -2.462 39 HE2 PHE 6 HE2 PHE 6 -5.857 13.432 -4.579 40 HZ PHE 6 HZ PHE 6 -8.227 14.067 -4.372 41 H THR 7 HN THR 7 -3.305 13.532 0.923 42 HA THR 7 HA THR 7 -5.144 11.282 0.718 43 HB THR 7 HB THR 7 -3.113 9.890 0.510 44 HG1 THR 7 HG1 THR 7 -1.210 10.694 0.978 45 HG21 THR 7 HG21 THR 7 -2.418 10.694 -1.676 46 HG22 THR 7 HG22 THR 7 -3.090 12.287 -1.328 47 HG23 THR 7 HG23 THR 7 -4.160 10.894 -1.487 48 H SER 8 HN SER 8 -5.450 12.633 3.147 49 HA SER 8 HA SER 8 -3.951 11.816 5.313 50 HB2 SER 8 HB2 SER 8 -6.922 12.303 5.096 51 HB3 SER 8 HB1 SER 8 -6.117 11.989 6.632 52 HG SER 8 HG SER 8 -6.004 14.225 4.980 53 H ASP 9 HN ASP 9 -6.614 10.072 3.746 54 HA ASP 9 HA ASP 9 -6.733 7.902 5.524 55 HB2 ASP 9 HB2 ASP 9 -7.403 7.995 2.575 56 HB3 ASP 9 HB1 ASP 9 -7.861 6.697 3.673 57 H PHE 10 HN PHE 10 -4.827 8.396 2.573 58 HA PHE 10 HA PHE 10 -3.691 5.816 2.462 59 HB2 PHE 10 HB2 PHE 10 -3.689 7.463 0.585 60 HB3 PHE 10 HB1 PHE 10 -2.496 8.414 1.461 61 HD1 PHE 10 HD1 PHE 10 -2.787 4.744 0.847 62 HD2 PHE 10 HD2 PHE 10 -0.504 8.298 0.323 63 HE1 PHE 10 HE1 PHE 10 -0.983 3.429 -0.186 64 HE2 PHE 10 HE2 PHE 10 1.303 6.989 -0.711 65 HZ PHE 10 HZ PHE 10 1.066 4.551 -0.966 66 HN PH8 11 HN PH8 11 -3.655 6.729 5.137 67 HA PH8 11 HA PH8 11 -0.851 6.319 5.757 68 HZ PH8 11 HZ PH8 11 2.612 13.215 2.353 69 HB PH8 11 HB2 PH8 11 -2.333 8.762 6.755 70 HBA PH8 11 HB1 PH8 11 -0.748 8.244 7.310 71 HD1 PH8 11 HD1 PH8 11 -1.026 11.176 3.235 72 HD2 PH8 11 HD2 PH8 11 2.001 11.504 6.209 73 HE1 PH8 11 HE1 PH8 11 0.388 12.424 1.654 74 HE2 PH8 11 HE2 PH8 11 3.418 12.753 4.634 75 HI PH8 11 HI2 PH8 11 0.156 8.587 5.069 76 HIA PH8 11 HI1 PH8 11 -1.437 9.096 4.504 77 HJ PH8 11 HJ1 PH8 11 0.034 10.460 6.746 78 HJA PH8 11 HJ2 PH8 11 -1.407 11.022 5.899 79 HN1 NH2 12 H1 NH2 12 -3.486 4.940 6.121 80 HN2 NH2 12 H2 NH2 12 -3.594 4.628 7.816 Start of MODEL 6 1 H1 HIS 1 HT1 HIS 1 5.670 17.099 8.059 2 H2 HIS 1 HT2 HIS 1 4.737 16.249 6.935 3 H3 HIS 1 HT3 HIS 1 4.000 16.953 8.283 4 HA HIS 1 HA HIS 1 4.085 19.057 7.461 5 HB2 HIS 1 HB2 HIS 1 5.751 19.789 5.806 6 HB3 HIS 1 HB1 HIS 1 6.523 19.032 7.193 7 HD1 HIS 1 HD1 HIS 1 8.414 19.017 5.092 8 HD2 HIS 1 HD2 HIS 1 5.374 16.184 5.070 9 HE1 HIS 1 HE1 HIS 1 9.227 17.167 3.596 10 HE2 HIS 1 HE2 HIS 1 7.404 15.432 3.658 11 HN KCY 2 HN KCY 2 2.465 16.866 6.687 12 HA KCY 2 HA KCY 2 1.025 16.097 5.119 13 HB KCY 2 HB2 KCY 2 3.274 16.276 3.636 14 HBA KCY 2 HB1 KCY 2 1.731 15.725 3.012 15 HG KCY 2 HG1 KCY 2 2.896 18.492 2.742 16 HGA KCY 2 HG2 KCY 2 1.282 18.028 2.212 17 H GLU 3 HN GLU 3 2.030 19.452 4.362 18 HA GLU 3 HA GLU 3 -0.504 20.513 4.990 19 HB2 GLU 3 HB2 GLU 3 1.672 21.708 3.260 20 HB3 GLU 3 HB1 GLU 3 0.316 22.587 3.950 21 HG2 GLU 3 HG2 GLU 3 1.134 22.113 6.193 22 HG3 GLU 3 HG1 GLU 3 2.481 21.200 5.516 23 H GLY 4 HN GLY 4 -2.273 19.850 3.918 24 HA2 GLY 4 HA2 GLY 4 -3.748 20.163 2.082 25 HA3 GLY 4 HA1 GLY 4 -2.359 20.316 1.021 26 H HCS 5 HN HCS 5 -1.316 17.784 2.554 27 HCA HCS 5 HA HCS 5 -2.574 15.891 0.722 28 HB2 HCS 5 HB2 HCS 5 -0.100 15.650 2.445 29 HB3 HCS 5 HB1 HCS 5 -0.697 14.391 1.374 30 HG2 HCS 5 HG2 HCS 5 -0.305 15.785 -0.555 31 HG3 HCS 5 HG1 HCS 5 0.175 17.132 0.481 32 H PHE 6 HN PHE 6 -4.256 16.654 2.724 33 HA PHE 6 HA PHE 6 -4.184 15.102 5.059 34 HB2 PHE 6 HB2 PHE 6 -6.512 15.743 5.340 35 HB3 PHE 6 HB1 PHE 6 -5.567 17.117 4.804 36 HD1 PHE 6 HD1 PHE 6 -7.782 14.423 3.486 37 HD2 PHE 6 HD2 PHE 6 -6.299 18.386 3.020 38 HE1 PHE 6 HE1 PHE 6 -9.355 14.790 1.632 39 HE2 PHE 6 HE2 PHE 6 -7.873 18.759 1.166 40 HZ PHE 6 HZ PHE 6 -9.403 16.960 0.470 41 H THR 7 HN THR 7 -5.335 14.398 1.831 42 HA THR 7 HA THR 7 -6.961 12.186 2.323 43 HB THR 7 HB THR 7 -5.166 12.660 -0.069 44 HG1 THR 7 HG1 THR 7 -6.530 14.329 -0.142 45 HG21 THR 7 HG21 THR 7 -7.286 10.662 0.531 46 HG22 THR 7 HG22 THR 7 -5.829 10.506 -0.450 47 HG23 THR 7 HG23 THR 7 -7.239 11.346 -1.094 48 H SER 8 HN SER 8 -3.461 12.455 2.184 49 HA SER 8 HA SER 8 -2.524 9.954 1.785 50 HB2 SER 8 HB2 SER 8 -1.608 11.882 3.927 51 HB3 SER 8 HB1 SER 8 -0.681 10.494 3.363 52 HG SER 8 HG SER 8 -0.093 12.456 2.312 53 H ASP 9 HN ASP 9 -4.286 10.992 4.636 54 HA ASP 9 HA ASP 9 -3.667 9.096 6.515 55 HB2 ASP 9 HB2 ASP 9 -5.266 11.034 6.750 56 HB3 ASP 9 HB1 ASP 9 -6.481 10.047 5.952 57 H PHE 10 HN PHE 10 -5.392 8.559 3.523 58 HA PHE 10 HA PHE 10 -6.906 6.328 4.094 59 HB2 PHE 10 HB2 PHE 10 -6.783 5.757 1.736 60 HB3 PHE 10 HB1 PHE 10 -6.947 7.496 1.924 61 HD1 PHE 10 HD2 PHE 10 -4.285 4.902 1.514 62 HD2 PHE 10 HD1 PHE 10 -5.600 8.856 0.652 63 HE1 PHE 10 HE2 PHE 10 -2.328 5.234 0.064 64 HE2 PHE 10 HE1 PHE 10 -3.648 9.192 -0.804 65 HZ PHE 10 HZ PHE 10 -2.006 7.381 -1.097 66 HN PH8 11 HN PH8 11 -3.416 6.510 3.696 67 HA PH8 11 HA PH8 11 -2.876 3.784 3.316 68 HZ PH8 11 HZ PH8 11 2.228 9.342 6.338 69 HB PH8 11 HB2 PH8 11 -1.184 5.871 4.703 70 HBA PH8 11 HB1 PH8 11 -0.612 4.292 4.179 71 HD1 PH8 11 HD1 PH8 11 2.043 5.451 4.609 72 HD2 PH8 11 HD2 PH8 11 0.008 8.697 2.757 73 HE1 PH8 11 HE1 PH8 11 2.845 6.959 6.380 74 HE2 PH8 11 HE2 PH8 11 0.808 10.211 4.524 75 HI PH8 11 HI2 PH8 11 -1.209 4.919 1.849 76 HIA PH8 11 HI1 PH8 11 -1.590 6.539 2.434 77 HJ PH8 11 HJ1 PH8 11 0.632 6.544 1.531 78 HJA PH8 11 HJ2 PH8 11 1.083 5.152 2.511 79 HN1 NH2 12 H1 NH2 12 -3.130 5.665 6.315 80 HN2 NH2 12 H2 NH2 12 -3.246 4.299 7.365 Start of MODEL 7 1 H1 HIS 1 HT1 HIS 1 5.248 23.134 6.984 2 H2 HIS 1 HT2 HIS 1 5.492 21.461 7.045 3 H3 HIS 1 HT3 HIS 1 3.926 22.082 6.887 4 HA HIS 1 HA HIS 1 4.717 23.137 4.746 5 HB2 HIS 1 HB2 HIS 1 7.110 22.799 5.242 6 HB3 HIS 1 HB1 HIS 1 6.881 21.056 5.147 7 HD1 HIS 1 HD1 HIS 1 6.055 23.964 2.814 8 HD2 HIS 1 HD2 HIS 1 7.748 20.169 2.757 9 HE1 HIS 1 HE1 HIS 1 6.697 23.550 0.417 10 HE2 HIS 1 HE2 HIS 1 7.776 21.272 0.418 11 HN KCY 2 HN KCY 2 4.532 19.868 6.069 12 HA KCY 2 HA KCY 2 3.301 18.049 5.493 13 HB KCY 2 HB2 KCY 2 4.014 18.959 2.700 14 HBA KCY 2 HB1 KCY 2 4.998 17.933 3.728 15 HG KCY 2 HG1 KCY 2 3.987 16.490 2.200 16 HGA KCY 2 HG2 KCY 2 2.417 17.277 2.355 17 H GLU 3 HN GLU 3 2.018 20.826 5.573 18 HA GLU 3 HA GLU 3 -0.603 20.236 5.507 19 HB2 GLU 3 HB2 GLU 3 0.627 22.853 4.622 20 HB3 GLU 3 HB1 GLU 3 -1.060 22.639 5.064 21 HG2 GLU 3 HG2 GLU 3 -0.413 22.034 7.324 22 HG3 GLU 3 HG1 GLU 3 1.290 22.182 6.890 23 H GLY 4 HN GLY 4 -1.547 19.050 4.005 24 HA2 GLY 4 HA2 GLY 4 -2.698 19.929 1.743 25 HA3 GLY 4 HA1 GLY 4 -1.087 19.520 1.179 26 H HCS 5 HN HCS 5 -0.860 17.278 3.100 27 HCA HCS 5 HA HCS 5 -2.000 15.246 1.444 28 HB2 HCS 5 HB2 HCS 5 -0.488 15.081 4.060 29 HB3 HCS 5 HB1 HCS 5 -0.938 13.691 3.080 30 HG2 HCS 5 HG2 HCS 5 0.467 14.394 1.293 31 HG3 HCS 5 HG1 HCS 5 0.771 15.950 2.067 32 H PHE 6 HN PHE 6 -4.223 16.328 1.984 33 HA PHE 6 HA PHE 6 -5.543 15.908 4.398 34 HB2 PHE 6 HB2 PHE 6 -6.437 17.317 2.614 35 HB3 PHE 6 HB1 PHE 6 -6.667 15.902 1.595 36 HD1 PHE 6 HD1 PHE 6 -7.828 17.651 4.613 37 HD2 PHE 6 HD2 PHE 6 -8.557 14.467 1.884 38 HE1 PHE 6 HE1 PHE 6 -10.075 17.350 5.569 39 HE2 PHE 6 HE2 PHE 6 -10.807 14.163 2.832 40 HZ PHE 6 HZ PHE 6 -11.569 15.607 4.677 41 H THR 7 HN THR 7 -5.528 13.835 1.490 42 HA THR 7 HA THR 7 -6.881 11.708 2.931 43 HB THR 7 HB THR 7 -6.719 10.464 0.776 44 HG1 THR 7 HG1 THR 7 -5.989 11.726 -1.055 45 HG21 THR 7 HG21 THR 7 -8.707 11.750 1.174 46 HG22 THR 7 HG22 THR 7 -8.228 11.995 -0.507 47 HG23 THR 7 HG23 THR 7 -7.895 13.240 0.695 48 H SER 8 HN SER 8 -4.293 12.375 3.994 49 HA SER 8 HA SER 8 -2.267 10.655 3.065 50 HB2 SER 8 HB2 SER 8 -1.894 12.589 4.607 51 HB3 SER 8 HB1 SER 8 -2.640 11.650 5.900 52 HG SER 8 HG SER 8 -0.873 10.517 6.091 53 H ASP 9 HN ASP 9 -4.819 10.223 5.490 54 HA ASP 9 HA ASP 9 -3.943 7.497 6.018 55 HB2 ASP 9 HB2 ASP 9 -6.182 9.161 7.177 56 HB3 ASP 9 HB1 ASP 9 -5.905 7.478 7.609 57 H PHE 10 HN PHE 10 -4.940 8.187 3.335 58 HA PHE 10 HA PHE 10 -7.569 7.156 3.015 59 HB2 PHE 10 HB2 PHE 10 -7.215 7.333 0.700 60 HB3 PHE 10 HB1 PHE 10 -6.215 8.612 1.370 61 HD1 PHE 10 HD2 PHE 10 -3.710 8.163 1.622 62 HD2 PHE 10 HD1 PHE 10 -6.312 5.674 -0.646 63 HE1 PHE 10 HE2 PHE 10 -1.773 7.231 0.429 64 HE2 PHE 10 HE1 PHE 10 -4.379 4.734 -1.839 65 HZ PHE 10 HZ PHE 10 -2.106 5.514 -1.304 66 HN PH8 11 HN PH8 11 -4.343 5.763 2.928 67 HA PH8 11 HA PH8 11 -5.321 3.136 2.226 68 HZ PH8 11 HZ PH8 11 2.354 6.761 6.325 69 HB PH8 11 HB2 PH8 11 -2.870 2.510 2.552 70 HBA PH8 11 HB1 PH8 11 -3.245 3.624 1.250 71 HD1 PH8 11 HD1 PH8 11 0.523 3.689 4.006 72 HD2 PH8 11 HD2 PH8 11 -1.892 6.578 5.992 73 HE1 PH8 11 HE1 PH8 11 2.549 4.769 4.890 74 HE2 PH8 11 HE2 PH8 11 0.131 7.663 6.879 75 HI PH8 11 HI2 PH8 11 -1.232 4.293 2.432 76 HIA PH8 11 HI1 PH8 11 -2.500 5.502 2.619 77 HJ PH8 11 HJ1 PH8 11 -2.033 3.357 4.670 78 HJA PH8 11 HJ2 PH8 11 -2.919 4.870 4.848 79 HN1 NH2 12 H1 NH2 12 -5.936 4.562 4.912 80 HN2 NH2 12 H2 NH2 12 -5.588 3.337 6.078 Start of MODEL 8 1 H1 HIS 1 HT1 HIS 1 6.382 21.343 5.282 2 H2 HIS 1 HT2 HIS 1 5.555 22.134 6.528 3 H3 HIS 1 HT3 HIS 1 6.567 23.012 5.498 4 HA HIS 1 HA HIS 1 4.135 23.253 5.051 5 HB2 HIS 1 HB2 HIS 1 6.358 23.106 3.363 6 HB3 HIS 1 HB1 HIS 1 5.129 22.153 2.539 7 HD1 HIS 1 HD1 HIS 1 2.636 23.613 2.670 8 HD2 HIS 1 HD2 HIS 1 6.256 25.649 2.502 9 HE1 HIS 1 HE1 HIS 1 2.075 25.917 1.831 10 HE2 HIS 1 HE2 HIS 1 4.268 27.156 1.821 11 HN KCY 2 HN KCY 2 3.800 20.961 6.451 12 HA KCY 2 HA KCY 2 2.533 19.074 6.607 13 HB KCY 2 HB2 KCY 2 3.522 18.483 3.813 14 HBA KCY 2 HB1 KCY 2 4.469 18.200 5.263 15 HG KCY 2 HG1 KCY 2 1.773 16.941 4.876 16 HGA KCY 2 HG2 KCY 2 3.066 16.470 5.979 17 H GLU 3 HN GLU 3 1.510 21.588 5.081 18 HA GLU 3 HA GLU 3 -1.126 20.790 4.729 19 HB2 GLU 3 HB2 GLU 3 0.300 23.108 3.400 20 HB3 GLU 3 HB1 GLU 3 -1.444 22.928 3.534 21 HG2 GLU 3 HG2 GLU 3 -1.328 23.111 5.932 22 HG3 GLU 3 HG1 GLU 3 0.432 23.143 5.880 23 H GLY 4 HN GLY 4 -1.421 19.002 3.496 24 HA2 GLY 4 HA2 GLY 4 -1.940 19.162 0.816 25 HA3 GLY 4 HA1 GLY 4 -0.245 18.710 0.892 26 H HCS 5 HN HCS 5 -0.311 17.033 3.160 27 HCA HCS 5 HA HCS 5 -1.522 14.680 1.953 28 HB2 HCS 5 HB2 HCS 5 0.328 14.992 4.319 29 HB3 HCS 5 HB1 HCS 5 -0.332 13.449 3.802 30 HG2 HCS 5 HG2 HCS 5 1.782 13.496 2.852 31 HG3 HCS 5 HG1 HCS 5 0.722 13.978 1.526 32 H PHE 6 HN PHE 6 -3.511 16.375 2.863 33 HA PHE 6 HA PHE 6 -4.417 15.858 5.473 34 HB2 PHE 6 HB2 PHE 6 -5.286 17.681 4.030 35 HB3 PHE 6 HB1 PHE 6 -6.082 16.479 3.024 36 HD1 PHE 6 HD2 PHE 6 -5.950 16.133 6.675 37 HD2 PHE 6 HD1 PHE 6 -8.260 17.438 3.346 38 HE1 PHE 6 HE2 PHE 6 -7.942 16.262 8.112 39 HE2 PHE 6 HE1 PHE 6 -10.255 17.572 4.779 40 HZ PHE 6 HZ PHE 6 -10.098 16.982 7.165 41 H THR 7 HN THR 7 -4.968 14.157 2.408 42 HA THR 7 HA THR 7 -6.621 12.156 3.732 43 HB THR 7 HB THR 7 -5.768 12.200 0.831 44 HG1 THR 7 HG1 THR 7 -8.022 13.390 2.111 45 HG21 THR 7 HG21 THR 7 -6.890 10.153 2.143 46 HG22 THR 7 HG22 THR 7 -7.257 10.523 0.461 47 HG23 THR 7 HG23 THR 7 -8.349 11.056 1.739 48 H SER 8 HN SER 8 -3.916 12.215 4.672 49 HA SER 8 HA SER 8 -2.149 10.437 3.472 50 HB2 SER 8 HB2 SER 8 -2.648 10.952 6.411 51 HB3 SER 8 HB1 SER 8 -1.294 10.003 5.801 52 HG SER 8 HG SER 8 -0.300 11.797 5.419 53 H ASP 9 HN ASP 9 -4.717 9.725 5.828 54 HA ASP 9 HA ASP 9 -4.274 6.907 5.807 55 HB2 ASP 9 HB2 ASP 9 -6.357 6.773 7.106 56 HB3 ASP 9 HB1 ASP 9 -5.290 8.025 7.732 57 H PHE 10 HN PHE 10 -4.584 7.962 3.144 58 HA PHE 10 HA PHE 10 -7.094 7.571 2.004 59 HB2 PHE 10 HB2 PHE 10 -5.167 8.561 0.811 60 HB3 PHE 10 HB1 PHE 10 -4.403 6.977 0.752 61 HD1 PHE 10 HD1 PHE 10 -7.918 8.050 0.096 62 HD2 PHE 10 HD2 PHE 10 -4.359 6.295 -1.446 63 HE1 PHE 10 HE1 PHE 10 -9.079 7.561 -2.017 64 HE2 PHE 10 HE2 PHE 10 -5.514 5.805 -3.561 65 HZ PHE 10 HZ PHE 10 -7.877 6.437 -3.849 66 HN PH8 11 HN PH8 11 -4.600 5.231 2.861 67 HA PH8 11 HA PH8 11 -5.516 2.969 1.534 68 HZ PH8 11 HZ PH8 11 -6.830 -4.080 1.610 69 HB PH8 11 HB2 PH8 11 -3.380 3.045 2.733 70 HBA PH8 11 HB1 PH8 11 -4.230 3.149 4.268 71 HD1 PH8 11 HD1 PH8 11 -4.186 -1.495 3.727 72 HD2 PH8 11 HD2 PH8 11 -5.852 -0.251 0.013 73 HE1 PH8 11 HE1 PH8 11 -5.390 -3.632 3.556 74 HE2 PH8 11 HE2 PH8 11 -7.060 -2.386 -0.164 75 HI PH8 11 HI2 PH8 11 -3.446 0.907 3.958 76 HIA PH8 11 HI1 PH8 11 -5.206 0.919 3.834 77 HJ PH8 11 HJ1 PH8 11 -3.155 0.390 1.763 78 HJA PH8 11 HJ2 PH8 11 -4.602 1.255 1.253 79 HN1 NH2 12 H1 NH2 12 -6.510 4.251 4.690 80 HN2 NH2 12 H2 NH2 12 -7.913 3.256 4.854 Start of MODEL 9 1 H1 HIS 1 HT1 HIS 1 6.408 17.465 6.352 2 H2 HIS 1 HT2 HIS 1 5.720 17.667 4.820 3 H3 HIS 1 HT3 HIS 1 5.392 16.271 5.717 4 HA HIS 1 HA HIS 1 4.252 17.585 7.398 5 HB2 HIS 1 HB2 HIS 1 5.693 19.630 6.733 6 HB3 HIS 1 HB1 HIS 1 4.486 19.905 5.483 7 HD1 HIS 1 HD1 HIS 1 1.881 19.870 6.676 8 HD2 HIS 1 HD2 HIS 1 5.154 21.082 8.924 9 HE1 HIS 1 HE1 HIS 1 0.930 21.222 8.567 10 HE2 HIS 1 HE2 HIS 1 2.922 21.858 9.971 11 HN KCY 2 HN KCY 2 2.076 17.353 7.265 12 HA KCY 2 HA KCY 2 0.089 16.656 6.416 13 HB KCY 2 HB2 KCY 2 -0.100 15.707 4.236 14 HBA KCY 2 HB1 KCY 2 1.371 16.500 3.692 15 HG KCY 2 HG1 KCY 2 1.279 14.413 5.860 16 HGA KCY 2 HG2 KCY 2 2.712 15.090 5.084 17 H GLU 3 HN GLU 3 1.748 19.240 4.677 18 HA GLU 3 HA GLU 3 -0.465 20.958 4.902 19 HB2 GLU 3 HB2 GLU 3 0.846 22.488 3.434 20 HB3 GLU 3 HB1 GLU 3 1.741 21.892 4.823 21 HG2 GLU 3 HG2 GLU 3 2.831 20.225 3.363 22 HG3 GLU 3 HG1 GLU 3 1.983 20.920 1.983 23 H GLY 4 HN GLY 4 -2.319 20.511 3.924 24 HA2 GLY 4 HA2 GLY 4 -3.862 20.128 2.262 25 HA3 GLY 4 HA1 GLY 4 -2.715 20.911 1.186 26 H HCS 5 HN HCS 5 -2.305 17.924 3.008 27 HCA HCS 5 HA HCS 5 -2.197 16.433 0.470 28 HB2 HCS 5 HB2 HCS 5 0.058 16.797 1.172 29 HB3 HCS 5 HB1 HCS 5 -0.320 16.353 2.818 30 HG2 HCS 5 HG2 HCS 5 -0.683 14.028 2.089 31 HG3 HCS 5 HG1 HCS 5 -0.240 14.505 0.447 32 H PHE 6 HN PHE 6 -4.481 16.143 1.156 33 HA PHE 6 HA PHE 6 -5.359 14.803 3.405 34 HB2 PHE 6 HB2 PHE 6 -6.832 15.856 1.717 35 HB3 PHE 6 HB1 PHE 6 -6.479 14.537 0.608 36 HD1 PHE 6 HD1 PHE 6 -7.265 14.509 4.252 37 HD2 PHE 6 HD2 PHE 6 -8.442 13.359 0.326 38 HE1 PHE 6 HE1 PHE 6 -9.139 13.225 5.195 39 HE2 PHE 6 HE2 PHE 6 -10.318 12.073 1.263 40 HZ PHE 6 HZ PHE 6 -10.669 12.005 3.700 41 H THR 7 HN THR 7 -3.793 13.471 0.559 42 HA THR 7 HA THR 7 -4.464 10.817 0.633 43 HB THR 7 HB THR 7 -2.192 10.311 -0.238 44 HG1 THR 7 HG1 THR 7 -0.760 11.661 0.631 45 HG21 THR 7 HG21 THR 7 -2.403 11.554 -2.279 46 HG22 THR 7 HG22 THR 7 -3.345 12.810 -1.476 47 HG23 THR 7 HG23 THR 7 -4.026 11.197 -1.689 48 H SER 8 HN SER 8 -2.205 12.503 2.764 49 HA SER 8 HA SER 8 -0.909 10.447 4.030 50 HB2 SER 8 HB2 SER 8 -0.484 12.829 4.494 51 HB3 SER 8 HB1 SER 8 -2.022 12.937 5.347 52 HG SER 8 HG SER 8 0.094 12.494 6.544 53 H ASP 9 HN ASP 9 -4.156 11.681 4.744 54 HA ASP 9 HA ASP 9 -4.726 10.151 7.001 55 HB2 ASP 9 HB2 ASP 9 -6.160 11.989 6.287 56 HB3 ASP 9 HB1 ASP 9 -6.596 11.114 4.824 57 H PHE 10 HN PHE 10 -5.343 9.417 3.576 58 HA PHE 10 HA PHE 10 -6.397 6.811 4.083 59 HB2 PHE 10 HB2 PHE 10 -5.482 8.224 1.582 60 HB3 PHE 10 HB1 PHE 10 -5.996 6.542 1.555 61 HD1 PHE 10 HD2 PHE 10 -7.408 9.413 3.473 62 HD2 PHE 10 HD1 PHE 10 -7.986 6.543 0.383 63 HE1 PHE 10 HE2 PHE 10 -9.751 10.119 3.260 64 HE2 PHE 10 HE1 PHE 10 -10.331 7.249 0.164 65 HZ PHE 10 HZ PHE 10 -11.217 9.039 1.604 66 HN PH8 11 HN PH8 11 -4.524 6.338 5.556 67 HA PH8 11 HA PH8 11 -2.965 4.293 4.600 68 HZ PH8 11 HZ PH8 11 1.812 10.557 6.306 69 HB PH8 11 HB2 PH8 11 -1.856 5.993 3.207 70 HBA PH8 11 HB1 PH8 11 -1.427 6.900 4.648 71 HD1 PH8 11 HD1 PH8 11 -0.386 7.129 7.564 72 HD2 PH8 11 HD2 PH8 11 2.142 6.896 4.149 73 HE1 PH8 11 HE1 PH8 11 0.233 9.491 7.866 74 HE2 PH8 11 HE2 PH8 11 2.767 9.257 4.445 75 HI PH8 11 HI2 PH8 11 -0.514 4.071 4.303 76 HIA PH8 11 HI1 PH8 11 0.342 5.400 3.522 77 HJ PH8 11 HJ1 PH8 11 1.359 4.821 5.664 78 HJA PH8 11 HJ2 PH8 11 -0.170 5.119 6.482 79 HN1 NH2 12 H1 NH2 12 -3.080 7.033 6.819 80 HN2 NH2 12 H2 NH2 12 -2.539 6.164 8.213 Start of MODEL 10 1 H1 HIS 1 HT1 HIS 1 5.281 18.884 7.182 2 H2 HIS 1 HT2 HIS 1 5.649 17.337 7.752 3 H3 HIS 1 HT3 HIS 1 5.150 18.537 8.833 4 HA HIS 1 HA HIS 1 3.543 16.668 7.823 5 HB2 HIS 1 HB2 HIS 1 1.677 18.191 8.512 6 HB3 HIS 1 HB1 HIS 1 2.965 18.051 9.698 7 HD1 HIS 1 HD1 HIS 1 1.441 20.381 10.290 8 HD2 HIS 1 HD2 HIS 1 4.293 20.537 7.271 9 HE1 HIS 1 HE1 HIS 1 1.984 22.818 10.000 10 HE2 HIS 1 HE2 HIS 1 3.762 22.881 8.217 11 HN KCY 2 HN KCY 2 2.399 16.192 6.075 12 HA KCY 2 HA KCY 2 1.759 16.178 3.895 13 HB KCY 2 HB2 KCY 2 3.335 18.749 3.760 14 HBA KCY 2 HB1 KCY 2 3.822 17.161 3.190 15 HG KCY 2 HG1 KCY 2 3.197 18.682 1.368 16 HGA KCY 2 HG2 KCY 2 1.572 18.803 2.043 17 H GLU 3 HN GLU 3 1.513 19.534 5.134 18 HA GLU 3 HA GLU 3 -1.273 19.541 5.370 19 HB2 GLU 3 HB2 GLU 3 0.165 21.212 6.448 20 HB3 GLU 3 HB1 GLU 3 0.600 21.871 4.879 21 HG2 GLU 3 HG2 GLU 3 -1.012 23.311 5.867 22 HG3 GLU 3 HG1 GLU 3 -1.784 22.468 4.528 23 H GLY 4 HN GLY 4 -2.411 18.817 3.634 24 HA2 GLY 4 HA2 GLY 4 -3.515 20.181 1.702 25 HA3 GLY 4 HA1 GLY 4 -1.911 20.020 1.002 26 H HCS 5 HN HCS 5 -1.455 17.347 2.047 27 HCA HCS 5 HA HCS 5 -3.165 15.846 0.192 28 HB2 HCS 5 HB2 HCS 5 -0.463 15.117 1.351 29 HB3 HCS 5 HB1 HCS 5 -1.386 14.128 0.231 30 HG2 HCS 5 HG2 HCS 5 0.222 15.173 -1.090 31 HG3 HCS 5 HG1 HCS 5 -1.248 16.108 -1.369 32 H PHE 6 HN PHE 6 -4.413 16.439 2.472 33 HA PHE 6 HA PHE 6 -4.085 14.842 4.701 34 HB2 PHE 6 HB2 PHE 6 -6.657 15.889 3.507 35 HB3 PHE 6 HB1 PHE 6 -6.507 15.195 5.109 36 HD1 PHE 6 HD1 PHE 6 -5.199 17.974 3.003 37 HD2 PHE 6 HD2 PHE 6 -6.013 16.532 6.925 38 HE1 PHE 6 HE1 PHE 6 -4.636 20.181 3.928 39 HE2 PHE 6 HE2 PHE 6 -5.454 18.739 7.854 40 HZ PHE 6 HZ PHE 6 -4.766 20.565 6.355 41 H THR 7 HN THR 7 -5.763 14.106 1.673 42 HA THR 7 HA THR 7 -7.029 11.735 2.388 43 HB THR 7 HB THR 7 -5.774 12.382 -0.289 44 HG1 THR 7 HG1 THR 7 -7.541 13.538 -0.688 45 HG21 THR 7 HG21 THR 7 -6.319 10.100 -0.360 46 HG22 THR 7 HG22 THR 7 -7.716 10.902 -1.079 47 HG23 THR 7 HG23 THR 7 -7.788 10.330 0.588 48 H SER 8 HN SER 8 -3.715 12.252 1.213 49 HA SER 8 HA SER 8 -2.875 9.629 0.934 50 HB2 SER 8 HB2 SER 8 -1.515 11.577 0.268 51 HB3 SER 8 HB1 SER 8 -1.243 11.962 1.968 52 HG SER 8 HG SER 8 0.257 10.458 0.526 53 H ASP 9 HN ASP 9 -2.970 11.629 3.854 54 HA ASP 9 HA ASP 9 -1.706 9.851 5.610 55 HB2 ASP 9 HB2 ASP 9 -3.871 11.886 6.194 56 HB3 ASP 9 HB1 ASP 9 -2.881 11.092 7.412 57 H PHE 10 HN PHE 10 -5.122 10.191 4.719 58 HA PHE 10 HA PHE 10 -6.155 8.261 6.491 59 HB2 PHE 10 HB2 PHE 10 -7.165 9.348 3.861 60 HB3 PHE 10 HB1 PHE 10 -8.065 8.152 4.783 61 HD1 PHE 10 HD2 PHE 10 -6.168 11.177 5.900 62 HD2 PHE 10 HD1 PHE 10 -9.928 9.201 5.621 63 HE1 PHE 10 HE2 PHE 10 -7.203 12.966 7.227 64 HE2 PHE 10 HE1 PHE 10 -10.968 10.990 6.948 65 HZ PHE 10 HZ PHE 10 -9.606 12.876 7.754 66 HN PH8 11 HN PH8 11 -3.903 7.108 5.684 67 HA PH8 11 HA PH8 11 -4.689 4.559 4.825 68 HZ PH8 11 HZ PH8 11 1.467 4.094 -1.237 69 HB PH8 11 HB2 PH8 11 -4.934 5.668 2.637 70 HBA PH8 11 HB1 PH8 11 -3.254 6.180 2.711 71 HD1 PH8 11 HD1 PH8 11 -1.562 6.142 0.954 72 HD2 PH8 11 HD2 PH8 11 -2.325 2.253 -0.599 73 HE1 PH8 11 HE1 PH8 11 0.710 6.076 0.013 74 HE2 PH8 11 HE2 PH8 11 -0.054 2.181 -1.543 75 HI PH8 11 HI2 PH8 11 -2.542 3.838 2.688 76 HIA PH8 11 HI1 PH8 11 -4.231 3.332 2.598 77 HJ PH8 11 HJ1 PH8 11 -3.937 5.185 0.543 78 HJA PH8 11 HJ2 PH8 11 -4.054 3.434 0.385 79 HN1 NH2 12 H1 NH2 12 -2.023 6.889 4.906 80 HN2 NH2 12 H2 NH2 12 -0.843 5.792 5.529 Start of MODEL 11 1 H1 HIS 1 HT1 HIS 1 6.273 21.938 7.163 2 H2 HIS 1 HT2 HIS 1 6.178 22.309 5.516 3 H3 HIS 1 HT3 HIS 1 6.275 20.695 6.015 4 HA HIS 1 HA HIS 1 4.116 21.250 7.317 5 HB2 HIS 1 HB2 HIS 1 4.162 23.294 5.080 6 HB3 HIS 1 HB1 HIS 1 2.753 22.913 6.064 7 HD1 HIS 1 HD1 HIS 1 3.291 23.283 8.791 8 HD2 HIS 1 HD2 HIS 1 5.532 25.418 6.021 9 HE1 HIS 1 HE1 HIS 1 4.285 25.205 10.069 10 HE2 HIS 1 HE2 HIS 1 5.761 26.387 8.406 11 HN KCY 2 HN KCY 2 3.223 19.369 6.791 12 HA KCY 2 HA KCY 2 2.661 17.508 5.571 13 HB KCY 2 HB2 KCY 2 3.352 18.995 3.038 14 HBA KCY 2 HB1 KCY 2 4.537 18.111 3.991 15 HG KCY 2 HG1 KCY 2 3.784 16.767 2.132 16 HGA KCY 2 HG2 KCY 2 2.104 16.956 2.641 17 H GLU 3 HN GLU 3 1.464 20.686 4.998 18 HA GLU 3 HA GLU 3 -1.218 19.841 4.986 19 HB2 GLU 3 HB2 GLU 3 -0.057 22.503 4.132 20 HB3 GLU 3 HB1 GLU 3 -1.756 22.195 4.467 21 HG2 GLU 3 HG2 GLU 3 -1.215 21.680 6.786 22 HG3 GLU 3 HG1 GLU 3 0.493 21.959 6.455 23 H GLY 4 HN GLY 4 -1.793 18.472 3.393 24 HA2 GLY 4 HA2 GLY 4 -2.773 19.267 1.007 25 HA3 GLY 4 HA1 GLY 4 -1.079 18.984 0.636 26 H HCS 5 HN HCS 5 -0.701 16.755 2.406 27 HCA HCS 5 HA HCS 5 -2.030 14.725 0.777 28 HB2 HCS 5 HB2 HCS 5 -0.366 13.172 1.699 29 HB3 HCS 5 HB1 HCS 5 0.391 14.582 0.974 30 HG2 HCS 5 HG2 HCS 5 0.528 15.543 3.313 31 HG3 HCS 5 HG1 HCS 5 0.077 13.937 3.890 32 H PHE 6 HN PHE 6 -3.764 15.947 2.557 33 HA PHE 6 HA PHE 6 -4.086 14.665 5.031 34 HB2 PHE 6 HB2 PHE 6 -5.260 16.734 4.463 35 HB3 PHE 6 HB1 PHE 6 -6.175 15.895 3.217 36 HD1 PHE 6 HD2 PHE 6 -5.412 14.754 6.674 37 HD2 PHE 6 HD1 PHE 6 -8.371 16.112 3.931 38 HE1 PHE 6 HE2 PHE 6 -7.168 14.235 8.315 39 HE2 PHE 6 HE1 PHE 6 -10.131 15.595 5.569 40 HZ PHE 6 HZ PHE 6 -9.530 14.655 7.764 41 H THR 7 HN THR 7 -5.375 13.877 1.819 42 HA THR 7 HA THR 7 -7.014 11.730 2.571 43 HB THR 7 HB THR 7 -5.561 12.127 -0.053 44 HG1 THR 7 HG1 THR 7 -6.927 13.737 -0.196 45 HG21 THR 7 HG21 THR 7 -7.249 10.686 -1.024 46 HG22 THR 7 HG22 THR 7 -8.042 10.505 0.543 47 HG23 THR 7 HG23 THR 7 -6.433 9.825 0.282 48 H SER 8 HN SER 8 -3.549 11.899 1.974 49 HA SER 8 HA SER 8 -2.900 9.251 1.565 50 HB2 SER 8 HB2 SER 8 -1.270 11.106 1.481 51 HB3 SER 8 HB1 SER 8 -1.339 11.233 3.238 52 HG SER 8 HG SER 8 0.378 9.863 2.094 53 H ASP 9 HN ASP 9 -3.568 10.879 4.636 54 HA ASP 9 HA ASP 9 -2.851 8.801 6.372 55 HB2 ASP 9 HB2 ASP 9 -3.265 11.030 7.217 56 HB3 ASP 9 HB1 ASP 9 -4.938 10.972 6.670 57 H PHE 10 HN PHE 10 -5.968 9.551 4.838 58 HA PHE 10 HA PHE 10 -7.473 7.496 6.024 59 HB2 PHE 10 HB2 PHE 10 -7.836 8.787 3.310 60 HB3 PHE 10 HB1 PHE 10 -9.046 7.822 4.147 61 HD1 PHE 10 HD2 PHE 10 -8.196 9.090 6.929 62 HD2 PHE 10 HD1 PHE 10 -9.374 10.656 3.150 63 HE1 PHE 10 HE2 PHE 10 -9.050 11.113 8.037 64 HE2 PHE 10 HE1 PHE 10 -10.230 12.680 4.253 65 HZ PHE 10 HZ PHE 10 -10.071 12.908 6.699 66 HN PH8 11 HN PH8 11 -5.684 7.604 2.975 67 HA PH8 11 HA PH8 11 -6.145 4.743 2.586 68 HZ PH8 11 HZ PH8 11 -10.217 3.415 -3.393 69 HB PH8 11 HB2 PH8 11 -6.491 6.375 0.715 70 HBA PH8 11 HB1 PH8 11 -4.767 6.709 0.748 71 HD1 PH8 11 HD1 PH8 11 -5.955 3.365 -3.409 72 HD2 PH8 11 HD2 PH8 11 -8.041 5.931 -0.728 73 HE1 PH8 11 HE1 PH8 11 -8.098 2.543 -4.294 74 HE2 PH8 11 HE2 PH8 11 -10.186 5.111 -1.608 75 HI PH8 11 HI2 PH8 11 -4.252 4.476 0.068 76 HIA PH8 11 HI1 PH8 11 -5.937 3.983 0.240 77 HJ PH8 11 HJ1 PH8 11 -4.749 4.811 -2.086 78 HJA PH8 11 HJ2 PH8 11 -5.542 6.282 -1.528 79 HN1 NH2 12 H1 NH2 12 -4.455 5.515 4.759 80 HN2 NH2 12 H2 NH2 12 -2.866 4.932 4.417 Start of MODEL 12 1 H1 HIS 1 HT1 HIS 1 5.591 18.032 8.437 2 H2 HIS 1 HT2 HIS 1 4.945 19.227 7.428 3 H3 HIS 1 HT3 HIS 1 5.764 17.907 6.758 4 HA HIS 1 HA HIS 1 4.064 16.401 7.589 5 HB2 HIS 1 HB2 HIS 1 3.392 17.745 9.521 6 HB3 HIS 1 HB1 HIS 1 2.741 18.985 8.454 7 HD1 HIS 1 HD1 HIS 1 2.181 15.228 8.855 8 HD2 HIS 1 HD2 HIS 1 0.057 18.756 8.294 9 HE1 HIS 1 HE1 HIS 1 -0.238 14.549 8.761 10 HE2 HIS 1 HE2 HIS 1 -1.504 16.695 8.400 11 HN KCY 2 HN KCY 2 2.514 15.745 6.146 12 HA KCY 2 HA KCY 2 1.545 15.541 4.104 13 HB KCY 2 HB2 KCY 2 2.825 18.168 3.333 14 HBA KCY 2 HB1 KCY 2 3.671 16.630 3.270 15 HG KCY 2 HG1 KCY 2 2.071 15.798 1.632 16 HGA KCY 2 HG2 KCY 2 2.836 17.289 1.077 17 H GLU 3 HN GLU 3 1.512 19.007 5.018 18 HA GLU 3 HA GLU 3 -1.282 19.011 5.522 19 HB2 GLU 3 HB2 GLU 3 0.289 20.599 6.583 20 HB3 GLU 3 HB1 GLU 3 0.572 21.352 5.021 21 HG2 GLU 3 HG2 GLU 3 -1.804 21.984 4.921 22 HG3 GLU 3 HG1 GLU 3 -2.038 21.280 6.520 23 H GLY 4 HN GLY 4 -2.590 18.482 3.862 24 HA2 GLY 4 HA2 GLY 4 -3.806 19.800 2.064 25 HA3 GLY 4 HA1 GLY 4 -2.227 19.911 1.299 26 H HCS 5 HN HCS 5 -1.696 17.086 2.331 27 HCA HCS 5 HA HCS 5 -3.051 15.677 0.144 28 HB2 HCS 5 HB2 HCS 5 -0.428 15.225 1.562 29 HB3 HCS 5 HB1 HCS 5 -1.187 13.944 0.634 30 HG2 HCS 5 HG2 HCS 5 0.423 14.952 -0.765 31 HG3 HCS 5 HG1 HCS 5 -1.155 15.476 -1.344 32 H PHE 6 HN PHE 6 -4.559 16.152 2.348 33 HA PHE 6 HA PHE 6 -4.539 14.472 4.495 34 HB2 PHE 6 HB2 PHE 6 -6.903 15.521 2.940 35 HB3 PHE 6 HB1 PHE 6 -7.048 14.680 4.472 36 HD1 PHE 6 HD1 PHE 6 -5.384 17.637 2.930 37 HD2 PHE 6 HD2 PHE 6 -6.987 15.863 6.453 38 HE1 PHE 6 HE1 PHE 6 -5.056 19.751 4.140 39 HE2 PHE 6 HE2 PHE 6 -6.664 17.979 7.666 40 HZ PHE 6 HZ PHE 6 -5.698 19.926 6.510 41 H THR 7 HN THR 7 -5.835 13.726 1.263 42 HA THR 7 HA THR 7 -6.981 11.256 1.871 43 HB THR 7 HB THR 7 -7.413 12.311 -0.269 44 HG1 THR 7 HG1 THR 7 -7.777 10.301 -0.816 45 HG21 THR 7 HG21 THR 7 -4.675 11.559 -1.242 46 HG22 THR 7 HG22 THR 7 -4.965 13.124 -0.483 47 HG23 THR 7 HG23 THR 7 -5.838 12.680 -1.949 48 H SER 8 HN SER 8 -3.667 11.964 0.744 49 HA SER 8 HA SER 8 -2.793 9.264 0.804 50 HB2 SER 8 HB2 SER 8 -1.611 10.999 -0.490 51 HB3 SER 8 HB1 SER 8 -1.156 11.807 1.010 52 HG SER 8 HG SER 8 0.399 10.416 1.259 53 H ASP 9 HN ASP 9 -2.687 11.914 3.125 54 HA ASP 9 HA ASP 9 -1.141 10.656 5.108 55 HB2 ASP 9 HB2 ASP 9 -1.571 13.079 5.064 56 HB3 ASP 9 HB1 ASP 9 -3.270 12.785 5.420 57 H PHE 10 HN PHE 10 -4.502 10.300 4.225 58 HA PHE 10 HA PHE 10 -5.690 9.442 6.554 59 HB2 PHE 10 HB2 PHE 10 -6.897 9.719 4.432 60 HB3 PHE 10 HB1 PHE 10 -6.093 8.296 3.780 61 HD1 PHE 10 HD2 PHE 10 -7.857 9.042 6.992 62 HD2 PHE 10 HD1 PHE 10 -7.553 6.548 3.556 63 HE1 PHE 10 HE2 PHE 10 -9.671 7.626 7.863 64 HE2 PHE 10 HE1 PHE 10 -9.367 5.129 4.422 65 HZ PHE 10 HZ PHE 10 -10.427 5.667 6.578 66 HN PH8 11 HN PH8 11 -3.418 7.719 4.516 67 HA PH8 11 HA PH8 11 -3.029 5.764 6.619 68 HZ PH8 11 HZ PH8 11 -8.088 0.765 7.957 69 HB PH8 11 HB2 PH8 11 -4.805 4.804 5.140 70 HBA PH8 11 HB1 PH8 11 -3.667 4.859 3.803 71 HD1 PH8 11 HD1 PH8 11 -4.068 0.348 6.599 72 HD2 PH8 11 HD2 PH8 11 -6.622 3.253 4.820 73 HE1 PH8 11 HE1 PH8 11 -5.893 -0.345 8.097 74 HE2 PH8 11 HE2 PH8 11 -8.451 2.565 6.316 75 HI PH8 11 HI2 PH8 11 -2.230 3.268 4.888 76 HIA PH8 11 HI1 PH8 11 -3.229 3.302 6.343 77 HJ PH8 11 HJ1 PH8 11 -3.480 1.408 4.503 78 HJA PH8 11 HJ2 PH8 11 -4.537 2.611 3.766 79 HN1 NH2 12 H1 NH2 12 -1.351 7.754 6.007 80 HN2 NH2 12 H2 NH2 12 0.043 7.165 5.168 Start of MODEL 13 1 H1 HIS 1 HT1 HIS 1 0.999 15.880 8.267 2 H2 HIS 1 HT2 HIS 1 0.389 17.390 7.817 3 H3 HIS 1 HT3 HIS 1 1.103 17.187 9.335 4 HA HIS 1 HA HIS 1 2.754 18.242 8.141 5 HB2 HIS 1 HB2 HIS 1 3.228 15.265 7.848 6 HB3 HIS 1 HB1 HIS 1 4.478 16.505 7.817 7 HD1 HIS 1 HD1 HIS 1 4.169 18.126 10.191 8 HD2 HIS 1 HD2 HIS 1 3.205 14.084 10.267 9 HE1 HIS 1 HE1 HIS 1 4.248 17.461 12.614 10 HE2 HIS 1 HE2 HIS 1 3.566 15.036 12.645 11 HN KCY 2 HN KCY 2 1.460 15.583 6.169 12 HA KCY 2 HA KCY 2 1.164 15.320 3.930 13 HB KCY 2 HB2 KCY 2 3.480 17.220 3.541 14 HBA KCY 2 HB1 KCY 2 3.711 15.550 4.032 15 HG KCY 2 HG1 KCY 2 3.995 16.029 1.581 16 HGA KCY 2 HG2 KCY 2 2.258 16.333 1.518 17 H GLU 3 HN GLU 3 2.166 18.695 4.449 18 HA GLU 3 HA GLU 3 -0.212 19.966 4.226 19 HB2 GLU 3 HB2 GLU 3 1.032 21.939 3.359 20 HB3 GLU 3 HB1 GLU 3 1.792 21.184 4.752 21 HG2 GLU 3 HG2 GLU 3 3.389 20.067 3.270 22 HG3 GLU 3 HG1 GLU 3 2.632 20.840 1.880 23 H GLY 4 HN GLY 4 -1.767 19.483 2.834 24 HA2 GLY 4 HA2 GLY 4 -2.619 20.234 0.631 25 HA3 GLY 4 HA1 GLY 4 -1.137 19.584 -0.056 26 H HCS 5 HN HCS 5 -1.031 17.179 1.417 27 HCA HCS 5 HA HCS 5 -3.286 15.708 0.222 28 HB2 HCS 5 HB2 HCS 5 -1.766 13.806 0.081 29 HB3 HCS 5 HB1 HCS 5 -1.012 15.210 -0.665 30 HG2 HCS 5 HG2 HCS 5 0.129 15.593 1.571 31 HG3 HCS 5 HG1 HCS 5 -0.410 13.973 2.003 32 H PHE 6 HN PHE 6 -3.255 16.997 2.870 33 HA PHE 6 HA PHE 6 -2.773 15.428 5.042 34 HB2 PHE 6 HB2 PHE 6 -3.644 17.735 5.146 35 HB3 PHE 6 HB1 PHE 6 -5.228 17.153 4.647 36 HD1 PHE 6 HD1 PHE 6 -2.735 15.977 7.173 37 HD2 PHE 6 HD2 PHE 6 -6.712 17.278 6.387 38 HE1 PHE 6 HE1 PHE 6 -3.328 15.578 9.527 39 HE2 PHE 6 HE2 PHE 6 -7.310 16.883 8.741 40 HZ PHE 6 HZ PHE 6 -5.618 16.031 10.314 41 H THR 7 HN THR 7 -5.810 15.381 3.160 42 HA THR 7 HA THR 7 -6.850 13.141 4.618 43 HB THR 7 HB THR 7 -7.801 14.297 1.988 44 HG1 THR 7 HG1 THR 7 -8.560 14.832 4.686 45 HG21 THR 7 HG21 THR 7 -9.981 13.250 2.723 46 HG22 THR 7 HG22 THR 7 -9.056 12.379 3.947 47 HG23 THR 7 HG23 THR 7 -8.722 12.114 2.235 48 H SER 8 HN SER 8 -5.140 13.585 1.565 49 HA SER 8 HA SER 8 -5.586 11.102 0.392 50 HB2 SER 8 HB2 SER 8 -3.098 12.813 0.248 51 HB3 SER 8 HB1 SER 8 -3.495 11.502 -0.859 52 HG SER 8 HG SER 8 -4.125 13.926 -1.240 53 H ASP 9 HN ASP 9 -3.158 12.056 2.784 54 HA ASP 9 HA ASP 9 -2.010 9.396 2.824 55 HB2 ASP 9 HB2 ASP 9 -0.604 11.438 3.077 56 HB3 ASP 9 HB1 ASP 9 -1.406 11.766 4.609 57 H PHE 10 HN PHE 10 -4.768 9.414 3.509 58 HA PHE 10 HA PHE 10 -5.281 9.463 6.257 59 HB2 PHE 10 HB2 PHE 10 -7.206 7.928 5.703 60 HB3 PHE 10 HB1 PHE 10 -7.146 9.417 4.772 61 HD1 PHE 10 HD2 PHE 10 -6.062 5.844 4.557 62 HD2 PHE 10 HD1 PHE 10 -7.421 9.310 2.496 63 HE1 PHE 10 HE2 PHE 10 -6.193 4.549 2.470 64 HE2 PHE 10 HE1 PHE 10 -7.560 8.021 0.409 65 HZ PHE 10 HZ PHE 10 -6.943 5.637 0.392 66 HN PH8 11 HN PH8 11 -3.917 6.939 4.221 67 HA PH8 11 HA PH8 11 -3.993 4.937 6.278 68 HZ PH8 11 HZ PH8 11 2.259 3.182 -0.375 69 HB PH8 11 HB2 PH8 11 -2.635 3.589 4.700 70 HBA PH8 11 HB1 PH8 11 -4.117 4.207 3.992 71 HD1 PH8 11 HD1 PH8 11 -0.013 2.605 3.186 72 HD2 PH8 11 HD2 PH8 11 0.244 6.475 1.433 73 HE1 PH8 11 HE1 PH8 11 1.415 1.697 1.400 74 HE2 PH8 11 HE2 PH8 11 1.672 5.574 -0.357 75 HI PH8 11 HI2 PH8 11 -2.481 4.461 2.338 76 HIA PH8 11 HI1 PH8 11 -2.705 6.074 3.012 77 HJ PH8 11 HJ1 PH8 11 -0.656 4.593 4.426 78 HJA PH8 11 HJ2 PH8 11 -0.584 6.188 3.678 79 HN1 NH2 12 H1 NH2 12 -1.764 7.415 5.336 80 HN2 NH2 12 H2 NH2 12 -0.500 6.981 6.428 Start of MODEL 14 1 H1 HIS 1 HT1 HIS 1 3.864 17.033 7.389 2 H2 HIS 1 HT2 HIS 1 4.320 17.773 8.836 3 H3 HIS 1 HT3 HIS 1 5.178 18.098 7.415 4 HA HIS 1 HA HIS 1 2.526 19.045 8.256 5 HB2 HIS 1 HB2 HIS 1 4.947 20.332 6.969 6 HB3 HIS 1 HB1 HIS 1 3.462 21.186 7.366 7 HD1 HIS 1 HD1 HIS 1 6.048 19.084 9.229 8 HD2 HIS 1 HD2 HIS 1 3.586 22.388 9.775 9 HE1 HIS 1 HE1 HIS 1 6.583 19.949 11.527 10 HE2 HIS 1 HE2 HIS 1 5.135 21.991 11.807 11 HN KCY 2 HN KCY 2 2.090 17.065 6.500 12 HA KCY 2 HA KCY 2 1.066 16.524 4.552 13 HB KCY 2 HB2 KCY 2 1.967 17.957 2.500 14 HBA KCY 2 HB1 KCY 2 3.220 18.376 3.658 15 HG KCY 2 HG1 KCY 2 3.576 15.916 4.009 16 HGA KCY 2 HG2 KCY 2 4.019 16.536 2.417 17 H GLU 3 HN GLU 3 1.525 20.064 4.536 18 HA GLU 3 HA GLU 3 -1.152 20.736 4.895 19 HB2 GLU 3 HB2 GLU 3 0.953 22.236 4.945 20 HB3 GLU 3 HB1 GLU 3 0.733 22.383 3.210 21 HG2 GLU 3 HG2 GLU 3 -1.375 23.122 5.224 22 HG3 GLU 3 HG1 GLU 3 -0.188 24.257 4.590 23 H GLY 4 HN GLY 4 -2.694 19.808 3.694 24 HA2 GLY 4 HA2 GLY 4 -4.101 19.789 1.817 25 HA3 GLY 4 HA1 GLY 4 -2.782 20.420 0.845 26 H HCS 5 HN HCS 5 -2.778 17.588 2.969 27 HCA HCS 5 HA HCS 5 -2.778 15.768 0.695 28 HB2 HCS 5 HB2 HCS 5 -0.488 15.849 2.674 29 HB3 HCS 5 HB1 HCS 5 -0.718 14.626 1.436 30 HG2 HCS 5 HG2 HCS 5 -0.553 16.474 -0.264 31 HG3 HCS 5 HG1 HCS 5 -0.050 17.531 1.058 32 H PHE 6 HN PHE 6 -4.750 16.110 2.581 33 HA PHE 6 HA PHE 6 -4.611 14.534 4.874 34 HB2 PHE 6 HB2 PHE 6 -7.065 14.504 4.827 35 HB3 PHE 6 HB1 PHE 6 -6.439 16.108 4.469 36 HD1 PHE 6 HD1 PHE 6 -7.809 13.047 2.871 37 HD2 PHE 6 HD2 PHE 6 -7.080 17.226 2.529 38 HE1 PHE 6 HE1 PHE 6 -9.147 13.107 0.809 39 HE2 PHE 6 HE2 PHE 6 -8.419 17.293 0.466 40 HZ PHE 6 HZ PHE 6 -9.453 15.232 -0.397 41 H THR 7 HN THR 7 -5.272 13.608 1.543 42 HA THR 7 HA THR 7 -6.302 11.067 1.907 43 HB THR 7 HB THR 7 -6.221 12.120 -0.286 44 HG1 THR 7 HG1 THR 7 -6.266 10.165 -1.075 45 HG21 THR 7 HG21 THR 7 -3.885 13.070 0.046 46 HG22 THR 7 HG22 THR 7 -4.245 12.419 -1.552 47 HG23 THR 7 HG23 THR 7 -3.280 11.478 -0.414 48 H SER 8 HN SER 8 -2.891 12.072 1.902 49 HA SER 8 HA SER 8 -1.656 9.606 1.814 50 HB2 SER 8 HB2 SER 8 0.255 10.629 2.917 51 HB3 SER 8 HB1 SER 8 -0.453 11.775 1.781 52 HG SER 8 HG SER 8 -0.800 13.071 3.386 53 H ASP 9 HN ASP 9 -2.825 11.307 4.719 54 HA ASP 9 HA ASP 9 -2.139 9.105 6.428 55 HB2 ASP 9 HB2 ASP 9 -3.199 10.397 8.221 56 HB3 ASP 9 HB1 ASP 9 -2.063 11.375 7.305 57 H PHE 10 HN PHE 10 -4.977 10.054 4.619 58 HA PHE 10 HA PHE 10 -6.963 8.663 6.017 59 HB2 PHE 10 HB2 PHE 10 -6.635 9.511 3.168 60 HB3 PHE 10 HB1 PHE 10 -7.921 8.378 3.559 61 HD1 PHE 10 HD2 PHE 10 -6.726 11.177 5.671 62 HD2 PHE 10 HD1 PHE 10 -9.809 9.690 3.153 63 HE1 PHE 10 HE2 PHE 10 -8.166 13.050 6.345 64 HE2 PHE 10 HE1 PHE 10 -11.260 11.562 3.820 65 HZ PHE 10 HZ PHE 10 -10.439 13.245 5.419 66 HN PH8 11 HN PH8 11 -4.751 7.558 3.480 67 HA PH8 11 HA PH8 11 -5.572 4.785 4.043 68 HZ PH8 11 HZ PH8 11 -10.749 7.660 -2.233 69 HB PH8 11 HB2 PH8 11 -4.296 5.931 1.551 70 HBA PH8 11 HB1 PH8 11 -4.713 4.240 1.793 71 HD1 PH8 11 HD1 PH8 11 -6.833 7.996 -0.585 72 HD2 PH8 11 HD2 PH8 11 -8.716 4.187 -0.830 73 HE1 PH8 11 HE1 PH8 11 -8.813 9.044 -1.600 74 HE2 PH8 11 HE2 PH8 11 -10.700 5.229 -1.847 75 HI PH8 11 HI2 PH8 11 -7.067 4.818 1.940 76 HIA PH8 11 HI1 PH8 11 -6.671 6.529 1.765 77 HJ PH8 11 HJ1 PH8 11 -6.438 4.331 -0.264 78 HJA PH8 11 HJ2 PH8 11 -5.551 5.845 -0.436 79 HN1 NH2 12 H1 NH2 12 -3.743 6.104 5.733 80 HN2 NH2 12 H2 NH2 12 -2.196 5.357 5.552 Start of MODEL 15 1 H1 HIS 1 HT1 HIS 1 5.423 18.679 3.537 2 H2 HIS 1 HT2 HIS 1 5.565 17.235 4.406 3 H3 HIS 1 HT3 HIS 1 6.623 18.516 4.719 4 HA HIS 1 HA HIS 1 5.001 18.403 6.457 5 HB2 HIS 1 HB2 HIS 1 5.846 20.602 5.659 6 HB3 HIS 1 HB1 HIS 1 4.466 20.713 4.574 7 HD1 HIS 1 HD1 HIS 1 4.641 19.871 8.292 8 HD2 HIS 1 HD2 HIS 1 2.820 22.541 5.681 9 HE1 HIS 1 HE1 HIS 1 3.127 21.282 9.721 10 HE2 HIS 1 HE2 HIS 1 2.014 22.872 8.114 11 HN KCY 2 HN KCY 2 2.840 18.397 7.164 12 HA KCY 2 HA KCY 2 0.608 17.943 7.129 13 HB KCY 2 HB2 KCY 2 0.921 16.240 4.710 14 HBA KCY 2 HB1 KCY 2 1.886 15.827 6.120 15 HG KCY 2 HG1 KCY 2 -1.112 15.959 5.922 16 HGA KCY 2 HG2 KCY 2 -0.241 15.799 7.447 17 H GLU 3 HN GLU 3 1.494 20.236 5.576 18 HA GLU 3 HA GLU 3 -0.817 21.242 4.623 19 HB2 GLU 3 HB2 GLU 3 1.199 22.580 4.910 20 HB3 GLU 3 HB1 GLU 3 1.940 21.801 3.518 21 HG2 GLU 3 HG2 GLU 3 0.198 22.749 2.077 22 HG3 GLU 3 HG1 GLU 3 -0.512 23.549 3.476 23 H GLY 4 HN GLY 4 -2.190 20.348 3.297 24 HA2 GLY 4 HA2 GLY 4 -3.064 19.879 1.183 25 HA3 GLY 4 HA1 GLY 4 -1.435 19.890 0.528 26 H HCS 5 HN HCS 5 -2.748 18.004 3.220 27 HCA HCS 5 HA HCS 5 -2.637 15.556 1.638 28 HB2 HCS 5 HB2 HCS 5 -0.367 15.903 2.602 29 HB3 HCS 5 HB1 HCS 5 -1.078 15.900 4.205 30 HG2 HCS 5 HG2 HCS 5 -1.885 13.567 3.733 31 HG3 HCS 5 HG1 HCS 5 -0.897 13.613 2.268 32 H PHE 6 HN PHE 6 -4.896 16.790 2.480 33 HA PHE 6 HA PHE 6 -5.884 16.158 5.014 34 HB2 PHE 6 HB2 PHE 6 -7.286 16.574 2.375 35 HB3 PHE 6 HB1 PHE 6 -8.169 16.263 3.865 36 HD1 PHE 6 HD2 PHE 6 -5.213 18.431 3.089 37 HD2 PHE 6 HD1 PHE 6 -9.203 18.185 4.551 38 HE1 PHE 6 HE2 PHE 6 -5.153 20.824 3.638 39 HE2 PHE 6 HE1 PHE 6 -9.149 20.583 5.101 40 HZ PHE 6 HZ PHE 6 -7.122 21.904 4.647 41 H THR 7 HN THR 7 -5.728 14.233 2.067 42 HA THR 7 HA THR 7 -7.192 12.034 3.281 43 HB THR 7 HB THR 7 -5.804 12.092 0.590 44 HG1 THR 7 HG1 THR 7 -7.340 13.530 0.210 45 HG21 THR 7 HG21 THR 7 -8.179 10.480 0.749 46 HG22 THR 7 HG22 THR 7 -7.048 10.002 2.014 47 HG23 THR 7 HG23 THR 7 -6.537 10.000 0.326 48 H SER 8 HN SER 8 -4.833 12.721 4.681 49 HA SER 8 HA SER 8 -2.536 11.290 4.043 50 HB2 SER 8 HB2 SER 8 -1.978 11.439 6.441 51 HB3 SER 8 HB1 SER 8 -2.614 12.969 5.834 52 HG SER 8 HG SER 8 -4.280 12.780 7.115 53 H ASP 9 HN ASP 9 -5.456 10.248 5.726 54 HA ASP 9 HA ASP 9 -4.680 7.814 6.753 55 HB2 ASP 9 HB2 ASP 9 -7.338 8.549 5.509 56 HB3 ASP 9 HB1 ASP 9 -7.062 7.134 6.518 57 H PHE 10 HN PHE 10 -5.642 8.564 3.429 58 HA PHE 10 HA PHE 10 -5.856 6.000 2.393 59 HB2 PHE 10 HB2 PHE 10 -6.483 7.978 1.113 60 HB3 PHE 10 HB1 PHE 10 -4.803 8.492 1.039 61 HD1 PHE 10 HD1 PHE 10 -6.321 5.136 0.470 62 HD2 PHE 10 HD2 PHE 10 -4.216 8.442 -1.190 63 HE1 PHE 10 HE1 PHE 10 -6.030 3.890 -1.633 64 HE2 PHE 10 HE2 PHE 10 -3.921 7.203 -3.296 65 HZ PHE 10 HZ PHE 10 -4.828 4.923 -3.519 66 HN PH8 11 HN PH8 11 -2.960 7.955 2.923 67 HA PH8 11 HA PH8 11 -1.131 6.279 1.588 68 HZ PH8 11 HZ PH8 11 5.887 4.830 -0.063 69 HB PH8 11 HB2 PH8 11 -0.730 8.657 2.345 70 HBA PH8 11 HB1 PH8 11 -0.520 8.028 3.973 71 HD1 PH8 11 HD1 PH8 11 1.922 5.982 -1.119 72 HD2 PH8 11 HD2 PH8 11 3.527 7.103 2.662 73 HE1 PH8 11 HE1 PH8 11 4.028 4.840 -1.677 74 HE2 PH8 11 HE2 PH8 11 5.634 5.962 2.109 75 HI PH8 11 HI2 PH8 11 1.632 8.366 2.966 76 HIA PH8 11 HI1 PH8 11 1.349 6.635 3.160 77 HJ PH8 11 HJ1 PH8 11 1.298 8.285 0.656 78 HJA PH8 11 HJ2 PH8 11 0.477 6.730 0.736 79 HN1 NH2 12 H1 NH2 12 -2.309 6.302 4.921 80 HN2 NH2 12 H2 NH2 12 -1.581 4.805 5.382
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