NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type |
589058 | 2n09 | 26536 | 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 -22.705 9.072 21.284 2 H2 HIS 1 HT2 HIS 1 -24.259 8.878 20.645 3 H3 HIS 1 HT3 HIS 1 -22.904 8.608 19.669 4 HA HIS 1 HA HIS 1 -22.297 6.842 21.428 5 HB2 HIS 1 HB2 HIS 1 -25.076 7.645 22.055 6 HB3 HIS 1 HB1 HIS 1 -24.774 5.911 22.028 7 HD1 HIS 1 HD1 HIS 1 -24.017 4.979 24.184 8 HD2 HIS 1 HD2 HIS 1 -23.072 9.010 23.831 9 HE1 HIS 1 HE1 HIS 1 -22.972 5.619 26.380 10 HE2 HIS 1 HE2 HIS 1 -22.495 8.085 26.177 11 H AIB 2 HN ALA 2 -21.659 6.197 19.307 12 HB11 AIB 2 HB11 ALA 2 -23.918 3.674 19.095 13 HB12 AIB 2 HB12 ALA 2 -22.292 3.062 18.791 14 HB13 AIB 2 HB13 ALA 2 -23.499 3.036 17.505 15 HB21 AIB 2 HB21 ALA 2 -21.391 3.979 16.549 16 HB22 AIB 2 HB22 ALA 2 -20.581 4.669 17.955 17 HB23 AIB 2 HB23 ALA 2 -21.144 5.722 16.657 18 H GLU 3 HN GLU 3 -25.232 4.693 17.922 19 HA GLU 3 HA GLU 3 -25.904 5.399 15.319 20 HB2 GLU 3 HB2 GLU 3 -27.654 5.849 17.737 21 HB3 GLU 3 HB1 GLU 3 -28.173 5.561 16.082 22 HG2 GLU 3 HG2 GLU 3 -28.116 3.364 16.355 23 HG3 GLU 3 HG1 GLU 3 -26.492 3.421 17.039 24 H GLY 4 HN GLY 4 -25.281 7.396 18.113 25 HA2 GLY 4 HA2 GLY 4 -26.271 9.792 16.783 26 HA3 GLY 4 HA1 GLY 4 -25.617 9.699 18.411 27 H THR 5 HN THR 5 -23.252 8.174 17.367 28 HA THR 5 HA THR 5 -21.090 8.679 16.855 29 HB THR 5 HB THR 5 -21.763 10.582 14.712 30 HG1 THR 5 HG1 THR 5 -23.334 9.448 13.880 31 HG21 THR 5 HG21 THR 5 -20.596 8.386 13.582 32 HG22 THR 5 HG22 THR 5 -19.969 8.320 15.229 33 HG23 THR 5 HG23 THR 5 -19.719 9.764 14.248 34 H PHE 6 HN PHE 6 -19.678 10.772 16.042 35 HA PHE 6 HA PHE 6 -19.768 12.539 18.281 36 HB2 PHE 6 HB2 PHE 6 -17.639 11.868 17.272 37 HB3 PHE 6 HB1 PHE 6 -18.093 12.654 15.763 38 HD1 PHE 6 HD2 PHE 6 -16.966 13.161 19.200 39 HD2 PHE 6 HD1 PHE 6 -18.053 15.060 15.550 40 HE1 PHE 6 HE2 PHE 6 -15.956 15.259 19.995 41 HE2 PHE 6 HE1 PHE 6 -17.044 17.161 16.338 42 HZ PHE 6 HZ PHE 6 -15.994 17.263 18.564 43 H THR 7 HN THR 7 -20.781 12.724 14.934 44 HA THR 7 HA THR 7 -21.072 15.452 14.591 45 HB THR 7 HB THR 7 -21.440 13.941 12.744 46 HG1 THR 7 HG1 THR 7 -23.501 14.834 12.019 47 HG21 THR 7 HG21 THR 7 -22.705 12.291 14.383 48 HG22 THR 7 HG22 THR 7 -23.018 12.283 12.647 49 HG23 THR 7 HG23 THR 7 -24.123 13.119 13.738 50 H SER 8 HN SER 8 -23.369 13.163 16.038 51 HA SER 8 HA SER 8 -25.175 15.335 16.732 52 HB2 SER 8 HB2 SER 8 -25.535 12.458 17.536 53 HB3 SER 8 HB1 SER 8 -26.768 13.688 17.258 54 HG SER 8 HG SER 8 -26.127 13.628 15.019 55 H ASP 9 HN ASP 9 -22.960 13.088 18.284 56 HA ASP 9 HA ASP 9 -23.671 14.059 20.932 57 HB2 ASP 9 HB2 ASP 9 -21.623 12.009 20.067 58 HB3 ASP 9 HB1 ASP 9 -22.047 12.380 21.735 59 H PHE 10 HN PHE 10 -22.186 15.674 18.768 60 HA PHE 10 HA PHE 10 -19.554 16.132 19.383 61 HB2 PHE 10 HB2 PHE 10 -19.839 18.369 18.476 62 HB3 PHE 10 HB1 PHE 10 -20.775 17.219 17.527 63 HD1 PHE 10 HD1 PHE 10 -23.251 17.090 17.868 64 HD2 PHE 10 HD2 PHE 10 -20.866 20.182 19.560 65 HE1 PHE 10 HE1 PHE 10 -25.268 18.460 18.199 66 HE2 PHE 10 HE2 PHE 10 -22.878 21.557 19.895 67 HZ PHE 10 HZ PHE 10 -25.083 20.696 19.214 68 H PHE 11 HN PHE 11 -18.740 18.274 20.419 69 HA PHE 11 HA PHE 11 -18.323 19.455 22.315 70 HB2 PHE 11 HB2 PHE 11 -20.560 20.402 21.902 71 HB3 PHE 11 HB1 PHE 11 -21.284 19.087 22.821 72 HD1 PHE 11 HD1 PHE 11 -18.808 21.845 23.161 73 HD2 PHE 11 HD2 PHE 11 -21.681 19.360 25.078 74 HE1 PHE 11 HE1 PHE 11 -18.560 23.159 25.226 75 HE2 PHE 11 HE2 PHE 11 -21.440 20.670 27.147 76 HZ PHE 11 HZ PHE 11 -19.878 22.573 27.222 77 HN1 NH2 12 H2 PHE 11 -17.802 16.327 24.104 78 HN2 NH2 12 H1 PHE 11 -17.442 17.026 22.566 Start of MODEL 2 1 H1 HIS 1 HT1 HIS 1 -22.648 7.310 21.366 2 H2 HIS 1 HT2 HIS 1 -23.705 8.526 21.881 3 H3 HIS 1 HT3 HIS 1 -23.404 8.311 20.230 4 HA HIS 1 HA HIS 1 -24.614 6.200 21.903 5 HB2 HIS 1 HB2 HIS 1 -25.861 8.469 21.817 6 HB3 HIS 1 HB1 HIS 1 -26.174 8.069 20.131 7 HD1 HIS 1 HD1 HIS 1 -26.534 6.189 23.432 8 HD2 HIS 1 HD2 HIS 1 -28.600 6.926 19.903 9 HE1 HIS 1 HE1 HIS 1 -28.714 4.955 23.659 10 HE2 HIS 1 HE2 HIS 1 -29.916 5.354 21.481 11 H AIB 2 HN ALA 2 -22.656 5.689 20.083 12 HB11 AIB 2 HB11 ALA 2 -24.965 3.632 18.806 13 HB12 AIB 2 HB12 ALA 2 -23.468 2.722 19.016 14 HB13 AIB 2 HB13 ALA 2 -24.115 2.994 17.398 15 HB21 AIB 2 HB21 ALA 2 -21.175 5.160 17.764 16 HB22 AIB 2 HB22 ALA 2 -21.627 3.471 17.531 17 HB23 AIB 2 HB23 ALA 2 -21.350 4.094 19.158 18 H GLU 3 HN GLU 3 -25.491 4.812 17.154 19 HA GLU 3 HA GLU 3 -24.832 5.757 14.616 20 HB2 GLU 3 HB2 GLU 3 -27.166 5.004 15.961 21 HB3 GLU 3 HB1 GLU 3 -27.457 6.660 15.447 22 HG2 GLU 3 HG2 GLU 3 -26.706 4.326 13.705 23 HG3 GLU 3 HG1 GLU 3 -28.258 5.160 13.764 24 H GLY 4 HN GLY 4 -25.395 7.465 17.609 25 HA2 GLY 4 HA2 GLY 4 -25.808 10.045 16.539 26 HA3 GLY 4 HA1 GLY 4 -25.236 9.689 18.162 27 H THR 5 HN THR 5 -22.864 8.303 17.424 28 HA THR 5 HA THR 5 -20.650 8.820 17.189 29 HB THR 5 HB THR 5 -21.033 10.418 14.750 30 HG1 THR 5 HG1 THR 5 -22.871 9.143 14.528 31 HG21 THR 5 HG21 THR 5 -19.796 7.740 14.689 32 HG22 THR 5 HG22 THR 5 -19.040 8.909 15.772 33 HG23 THR 5 HG23 THR 5 -19.206 9.277 14.056 34 H PHE 6 HN PHE 6 -19.217 10.877 16.180 35 HA PHE 6 HA PHE 6 -19.255 12.785 18.207 36 HB2 PHE 6 HB2 PHE 6 -17.244 12.417 16.952 37 HB3 PHE 6 HB1 PHE 6 -18.034 12.863 15.444 38 HD1 PHE 6 HD1 PHE 6 -18.148 14.592 18.730 39 HD2 PHE 6 HD2 PHE 6 -16.813 14.687 14.690 40 HE1 PHE 6 HE1 PHE 6 -17.408 16.919 19.033 41 HE2 PHE 6 HE2 PHE 6 -16.070 17.014 14.986 42 HZ PHE 6 HZ PHE 6 -16.367 18.133 17.160 43 H THR 7 HN THR 7 -20.753 12.811 15.021 44 HA THR 7 HA THR 7 -21.476 15.487 14.839 45 HB THR 7 HB THR 7 -21.773 14.013 12.949 46 HG1 THR 7 HG1 THR 7 -24.374 14.823 13.765 47 HG21 THR 7 HG21 THR 7 -22.503 12.058 14.470 48 HG22 THR 7 HG22 THR 7 -23.222 12.185 12.865 49 HG23 THR 7 HG23 THR 7 -24.128 12.717 14.281 50 H SER 8 HN SER 8 -23.131 12.815 16.467 51 HA SER 8 HA SER 8 -25.294 14.548 17.322 52 HB2 SER 8 HB2 SER 8 -25.503 12.053 16.690 53 HB3 SER 8 HB1 SER 8 -24.836 11.733 18.291 54 HG SER 8 HG SER 8 -27.203 13.177 17.685 55 H ASP 9 HN ASP 9 -22.322 13.249 18.577 56 HA ASP 9 HA ASP 9 -22.764 13.501 21.320 57 HB2 ASP 9 HB2 ASP 9 -20.273 13.698 19.639 58 HB3 ASP 9 HB1 ASP 9 -20.219 13.876 21.390 59 H PHE 10 HN PHE 10 -21.987 15.897 18.892 60 HA PHE 10 HA PHE 10 -21.958 18.171 18.938 61 HB2 PHE 10 HB2 PHE 10 -23.781 17.407 21.097 62 HB3 PHE 10 HB1 PHE 10 -23.045 18.987 21.342 63 HD1 PHE 10 HD2 PHE 10 -23.010 20.459 19.090 64 HD2 PHE 10 HD1 PHE 10 -25.786 17.366 20.003 65 HE1 PHE 10 HE2 PHE 10 -24.629 21.456 17.527 66 HE2 PHE 10 HE1 PHE 10 -27.410 18.356 18.443 67 HZ PHE 10 HZ PHE 10 -26.832 20.404 17.203 68 H PHE 11 HN PHE 11 -19.744 16.629 20.052 69 HA PHE 11 HA PHE 11 -17.720 17.047 21.005 70 HB2 PHE 11 HB2 PHE 11 -18.627 19.555 20.210 71 HB3 PHE 11 HB1 PHE 11 -18.164 19.787 21.892 72 HD1 PHE 11 HD2 PHE 11 -15.829 19.031 22.589 73 HD2 PHE 11 HD1 PHE 11 -17.021 19.514 18.532 74 HE1 PHE 11 HE2 PHE 11 -13.467 19.188 21.917 75 HE2 PHE 11 HE1 PHE 11 -14.662 19.672 17.853 76 HZ PHE 11 HZ PHE 11 -12.881 19.510 19.547 77 HN1 NH2 12 H2 PHE 11 -19.553 18.401 24.419 78 HN2 NH2 12 H1 PHE 11 -19.810 19.198 22.908 Start of MODEL 3 1 H1 HIS 1 HT1 HIS 1 -25.533 5.312 21.977 2 H2 HIS 1 HT2 HIS 1 -26.133 3.938 21.195 3 H3 HIS 1 HT3 HIS 1 -27.183 4.945 22.058 4 HA HIS 1 HA HIS 1 -27.308 5.214 19.611 5 HB2 HIS 1 HB2 HIS 1 -27.006 7.789 19.810 6 HB3 HIS 1 HB1 HIS 1 -28.196 6.995 20.835 7 HD1 HIS 1 HD1 HIS 1 -24.727 8.485 20.996 8 HD2 HIS 1 HD2 HIS 1 -27.791 7.287 23.535 9 HE1 HIS 1 HE1 HIS 1 -24.055 9.282 23.284 10 HE2 HIS 1 HE2 HIS 1 -25.943 8.582 24.799 11 H AIB 2 HN ALA 2 -25.302 3.961 18.934 12 HB11 AIB 2 HB11 ALA 2 -23.925 3.226 16.662 13 HB12 AIB 2 HB12 ALA 2 -23.470 2.719 18.289 14 HB13 AIB 2 HB13 ALA 2 -22.254 3.390 17.202 15 HB21 AIB 2 HB21 ALA 2 -22.750 6.033 19.578 16 HB22 AIB 2 HB22 ALA 2 -21.645 5.674 18.251 17 HB23 AIB 2 HB23 ALA 2 -22.040 4.425 19.432 18 H GLU 3 HN GLU 3 -25.668 5.210 16.615 19 HA GLU 3 HA GLU 3 -24.650 6.367 14.314 20 HB2 GLU 3 HB2 GLU 3 -27.333 6.437 15.639 21 HB3 GLU 3 HB1 GLU 3 -27.041 7.443 14.227 22 HG2 GLU 3 HG2 GLU 3 -27.736 5.649 13.092 23 HG3 GLU 3 HG1 GLU 3 -26.093 5.068 13.354 24 H GLY 4 HN GLY 4 -25.330 7.812 17.414 25 HA2 GLY 4 HA2 GLY 4 -25.340 10.524 16.570 26 HA3 GLY 4 HA1 GLY 4 -25.059 9.954 18.209 27 H THR 5 HN THR 5 -22.789 8.401 17.799 28 HA THR 5 HA THR 5 -20.533 8.681 18.011 29 HB THR 5 HB THR 5 -20.777 8.236 15.603 30 HG1 THR 5 HG1 THR 5 -18.678 8.557 16.466 31 HG21 THR 5 HG21 THR 5 -21.035 11.221 15.472 32 HG22 THR 5 HG22 THR 5 -22.027 9.985 14.702 33 HG23 THR 5 HG23 THR 5 -20.400 10.309 14.104 34 H PHE 6 HN PHE 6 -18.698 10.496 17.219 35 HA PHE 6 HA PHE 6 -18.780 12.459 19.170 36 HB2 PHE 6 HB2 PHE 6 -16.700 11.779 18.126 37 HB3 PHE 6 HB1 PHE 6 -17.233 12.409 16.572 38 HD1 PHE 6 HD1 PHE 6 -17.279 13.861 20.008 39 HD2 PHE 6 HD2 PHE 6 -15.890 14.178 15.998 40 HE1 PHE 6 HE1 PHE 6 -16.248 16.031 20.541 41 HE2 PHE 6 HE2 PHE 6 -14.857 16.349 16.523 42 HZ PHE 6 HZ PHE 6 -15.035 17.278 18.797 43 H THR 7 HN THR 7 -19.738 12.655 15.774 44 HA THR 7 HA THR 7 -20.129 15.367 15.489 45 HB THR 7 HB THR 7 -22.245 13.640 14.330 46 HG1 THR 7 HG1 THR 7 -20.898 12.255 13.472 47 HG21 THR 7 HG21 THR 7 -21.575 14.855 12.280 48 HG22 THR 7 HG22 THR 7 -20.312 15.669 13.203 49 HG23 THR 7 HG23 THR 7 -22.009 15.940 13.601 50 H SER 8 HN SER 8 -22.574 12.995 16.561 51 HA SER 8 HA SER 8 -24.411 15.092 17.298 52 HB2 SER 8 HB2 SER 8 -24.671 12.167 17.989 53 HB3 SER 8 HB1 SER 8 -25.956 13.360 17.807 54 HG SER 8 HG SER 8 -26.027 12.458 15.881 55 H ASP 9 HN ASP 9 -22.353 12.758 18.986 56 HA ASP 9 HA ASP 9 -23.174 13.168 21.592 57 HB2 ASP 9 HB2 ASP 9 -20.587 12.364 20.341 58 HB3 ASP 9 HB1 ASP 9 -20.593 12.758 22.057 59 H PHE 10 HN PHE 10 -20.413 14.800 20.023 60 HA PHE 10 HA PHE 10 -20.732 16.994 21.959 61 HB2 PHE 10 HB2 PHE 10 -18.382 15.716 20.693 62 HB3 PHE 10 HB1 PHE 10 -18.305 17.468 20.853 63 HD1 PHE 10 HD2 PHE 10 -19.814 14.923 23.106 64 HD2 PHE 10 HD1 PHE 10 -16.801 17.878 22.560 65 HE1 PHE 10 HE2 PHE 10 -19.150 14.674 25.461 66 HE2 PHE 10 HE1 PHE 10 -16.130 17.634 24.915 67 HZ PHE 10 HZ PHE 10 -17.305 16.031 26.369 68 H PHE 11 HN PHE 11 -19.507 19.053 20.824 69 HA PHE 11 HA PHE 11 -19.691 20.743 19.313 70 HB2 PHE 11 HB2 PHE 11 -19.760 18.332 17.693 71 HB3 PHE 11 HB1 PHE 11 -20.705 19.626 16.964 72 HD1 PHE 11 HD2 PHE 11 -17.576 19.790 18.970 73 HD2 PHE 11 HD1 PHE 11 -19.442 20.403 15.194 74 HE1 PHE 11 HE2 PHE 11 -15.508 20.818 18.119 75 HE2 PHE 11 HE1 PHE 11 -17.377 21.431 14.336 76 HZ PHE 11 HZ PHE 11 -15.408 21.640 15.800 77 HN1 NH2 12 H2 PHE 11 -23.580 19.775 18.458 78 HN2 NH2 12 H1 PHE 11 -22.293 18.689 18.072 Start of MODEL 4 1 H1 HIS 1 HT1 HIS 1 -23.983 9.463 20.340 2 H2 HIS 1 HT2 HIS 1 -25.520 9.877 20.909 3 H3 HIS 1 HT3 HIS 1 -25.350 9.140 19.396 4 HA HIS 1 HA HIS 1 -24.397 7.775 21.818 5 HB2 HIS 1 HB2 HIS 1 -26.725 6.639 21.738 6 HB3 HIS 1 HB1 HIS 1 -26.593 8.221 22.497 7 HD1 HIS 1 HD1 HIS 1 -26.916 7.483 18.789 8 HD2 HIS 1 HD2 HIS 1 -29.011 9.307 21.878 9 HE1 HIS 1 HE1 HIS 1 -28.907 8.566 17.701 10 HE2 HIS 1 HE2 HIS 1 -30.110 9.742 19.577 11 H AIB 2 HN ALA 2 -22.871 6.760 20.495 12 HB11 AIB 2 HB11 ALA 2 -23.327 3.509 20.212 13 HB12 AIB 2 HB12 ALA 2 -23.779 3.293 18.521 14 HB13 AIB 2 HB13 ALA 2 -24.849 4.170 19.615 15 HB21 AIB 2 HB21 ALA 2 -21.367 4.071 18.733 16 HB22 AIB 2 HB22 ALA 2 -21.356 5.049 20.201 17 HB23 AIB 2 HB23 ALA 2 -21.088 5.810 18.632 18 H GLU 3 HN GLU 3 -25.327 5.027 17.768 19 HA GLU 3 HA GLU 3 -24.445 5.292 15.107 20 HB2 GLU 3 HB2 GLU 3 -26.582 4.225 15.781 21 HB3 GLU 3 HB1 GLU 3 -27.211 5.808 16.214 22 HG2 GLU 3 HG2 GLU 3 -26.503 6.333 13.705 23 HG3 GLU 3 HG1 GLU 3 -26.774 4.597 13.552 24 H GLY 4 HN GLY 4 -25.388 7.623 17.520 25 HA2 GLY 4 HA2 GLY 4 -25.936 9.820 15.854 26 HA3 GLY 4 HA1 GLY 4 -25.391 9.918 17.521 27 H THR 5 HN THR 5 -22.947 8.287 16.598 28 HA THR 5 HA THR 5 -20.818 8.684 15.896 29 HB THR 5 HB THR 5 -21.453 11.089 14.297 30 HG1 THR 5 HG1 THR 5 -22.875 10.144 12.996 31 HG21 THR 5 HG21 THR 5 -19.709 10.363 13.096 32 HG22 THR 5 HG22 THR 5 -20.386 8.742 12.948 33 HG23 THR 5 HG23 THR 5 -19.451 9.180 14.378 34 H PHE 6 HN PHE 6 -19.090 10.467 15.854 35 HA PHE 6 HA PHE 6 -19.032 11.736 18.337 36 HB2 PHE 6 HB2 PHE 6 -17.040 11.152 16.930 37 HB3 PHE 6 HB1 PHE 6 -17.424 12.528 15.902 38 HD1 PHE 6 HD1 PHE 6 -17.263 11.999 19.596 39 HD2 PHE 6 HD2 PHE 6 -15.965 14.258 16.232 40 HE1 PHE 6 HE1 PHE 6 -15.971 13.469 21.087 41 HE2 PHE 6 HE2 PHE 6 -14.670 15.732 17.716 42 HZ PHE 6 HZ PHE 6 -14.672 15.339 20.147 43 H THR 7 HN THR 7 -20.220 12.832 15.249 44 HA THR 7 HA THR 7 -20.258 15.596 15.708 45 HB THR 7 HB THR 7 -21.805 15.778 13.911 46 HG1 THR 7 HG1 THR 7 -22.349 12.993 14.185 47 HG21 THR 7 HG21 THR 7 -20.586 13.289 12.932 48 HG22 THR 7 HG22 THR 7 -19.454 14.436 13.649 49 HG23 THR 7 HG23 THR 7 -20.475 14.931 12.299 50 H SER 8 HN SER 8 -22.909 13.237 16.099 51 HA SER 8 HA SER 8 -24.585 15.133 17.439 52 HB2 SER 8 HB2 SER 8 -24.876 12.123 17.282 53 HB3 SER 8 HB1 SER 8 -26.137 13.277 17.716 54 HG SER 8 HG SER 8 -26.507 13.026 15.622 55 H ASP 9 HN ASP 9 -22.334 12.644 18.419 56 HA ASP 9 HA ASP 9 -23.110 12.337 21.088 57 HB2 ASP 9 HB2 ASP 9 -20.632 11.845 19.528 58 HB3 ASP 9 HB1 ASP 9 -20.461 11.927 21.279 59 H PHE 10 HN PHE 10 -20.415 14.325 19.845 60 HA PHE 10 HA PHE 10 -20.424 15.858 22.322 61 HB2 PHE 10 HB2 PHE 10 -18.395 15.014 20.670 62 HB3 PHE 10 HB1 PHE 10 -18.570 16.704 20.209 63 HD1 PHE 10 HD1 PHE 10 -18.338 18.475 21.949 64 HD2 PHE 10 HD2 PHE 10 -17.391 14.397 22.707 65 HE1 PHE 10 HE1 PHE 10 -17.027 19.150 23.919 66 HE2 PHE 10 HE2 PHE 10 -16.079 15.064 24.679 67 HZ PHE 10 HZ PHE 10 -15.896 17.443 25.287 68 H PHE 11 HN PHE 11 -20.510 18.173 22.338 69 HA PHE 11 HA PHE 11 -22.622 19.242 20.829 70 HB2 PHE 11 HB2 PHE 11 -20.569 20.386 22.680 71 HB3 PHE 11 HB1 PHE 11 -21.559 21.484 21.723 72 HD1 PHE 11 HD1 PHE 11 -24.159 20.220 21.703 73 HD2 PHE 11 HD2 PHE 11 -21.313 20.505 24.854 74 HE1 PHE 11 HE1 PHE 11 -25.973 20.024 23.354 75 HE2 PHE 11 HE2 PHE 11 -23.122 20.308 26.511 76 HZ PHE 11 HZ PHE 11 -25.455 20.067 25.761 77 HN1 NH2 12 H2 PHE 11 -21.339 20.641 17.941 78 HN2 NH2 12 H1 PHE 11 -22.697 20.141 18.884 Start of MODEL 5 1 H1 HIS 1 HT1 HIS 1 -24.639 5.934 23.256 2 H2 HIS 1 HT2 HIS 1 -23.572 7.090 22.636 3 H3 HIS 1 HT3 HIS 1 -23.286 5.445 22.365 4 HA HIS 1 HA HIS 1 -25.468 5.373 21.158 5 HB2 HIS 1 HB2 HIS 1 -25.048 8.367 21.107 6 HB3 HIS 1 HB1 HIS 1 -26.403 7.466 20.434 7 HD1 HIS 1 HD1 HIS 1 -28.395 7.215 21.905 8 HD2 HIS 1 HD2 HIS 1 -24.990 8.263 24.043 9 HE1 HIS 1 HE1 HIS 1 -29.180 7.627 24.258 10 HE2 HIS 1 HE2 HIS 1 -27.111 8.315 25.522 11 H AIB 2 HN ALA 2 -24.043 4.258 19.830 12 HB11 AIB 2 HB11 ALA 2 -22.197 2.926 18.650 13 HB12 AIB 2 HB12 ALA 2 -22.106 3.385 16.950 14 HB13 AIB 2 HB13 ALA 2 -23.672 3.062 17.694 15 HB21 AIB 2 HB21 ALA 2 -21.061 4.993 19.478 16 HB22 AIB 2 HB22 ALA 2 -21.432 6.514 18.665 17 HB23 AIB 2 HB23 ALA 2 -20.739 5.172 17.753 18 H GLU 3 HN GLU 3 -25.176 4.841 17.348 19 HA GLU 3 HA GLU 3 -24.909 5.913 14.803 20 HB2 GLU 3 HB2 GLU 3 -26.910 4.717 15.543 21 HB3 GLU 3 HB1 GLU 3 -27.307 6.033 16.640 22 HG2 GLU 3 HG2 GLU 3 -28.646 6.065 14.583 23 HG3 GLU 3 HG1 GLU 3 -27.682 7.526 14.793 24 H GLY 4 HN GLY 4 -25.072 7.517 17.881 25 HA2 GLY 4 HA2 GLY 4 -25.830 10.088 16.960 26 HA3 GLY 4 HA1 GLY 4 -25.009 9.737 18.474 27 H THR 5 HN THR 5 -22.660 8.595 17.507 28 HA THR 5 HA THR 5 -20.550 9.233 16.927 29 HB THR 5 HB THR 5 -21.420 10.862 14.623 30 HG1 THR 5 HG1 THR 5 -23.076 9.460 14.403 31 HG21 THR 5 HG21 THR 5 -19.361 8.898 15.334 32 HG22 THR 5 HG22 THR 5 -19.289 10.263 14.219 33 HG23 THR 5 HG23 THR 5 -19.985 8.731 13.693 34 H PHE 6 HN PHE 6 -19.260 11.308 16.025 35 HA PHE 6 HA PHE 6 -19.439 13.241 18.063 36 HB2 PHE 6 HB2 PHE 6 -17.370 12.655 16.769 37 HB3 PHE 6 HB1 PHE 6 -18.034 13.547 15.404 38 HD1 PHE 6 HD2 PHE 6 -16.928 13.891 18.921 39 HD2 PHE 6 HD1 PHE 6 -17.798 15.869 15.255 40 HE1 PHE 6 HE2 PHE 6 -15.962 15.969 19.818 41 HE2 PHE 6 HE1 PHE 6 -16.833 17.950 16.144 42 HZ PHE 6 HZ PHE 6 -15.914 18.002 18.429 43 H THR 7 HN THR 7 -20.890 13.026 14.915 44 HA THR 7 HA THR 7 -21.464 15.690 14.373 45 HB THR 7 HB THR 7 -23.309 13.369 13.790 46 HG1 THR 7 HG1 THR 7 -21.396 12.763 12.905 47 HG21 THR 7 HG21 THR 7 -24.544 15.055 12.953 48 HG22 THR 7 HG22 THR 7 -23.366 15.049 11.640 49 HG23 THR 7 HG23 THR 7 -23.191 16.186 12.977 50 H SER 8 HN SER 8 -23.687 13.335 15.881 51 HA SER 8 HA SER 8 -25.409 15.451 16.811 52 HB2 SER 8 HB2 SER 8 -26.881 13.741 17.529 53 HB3 SER 8 HB1 SER 8 -26.152 13.119 16.049 54 HG SER 8 HG SER 8 -25.492 12.453 18.723 55 H ASP 9 HN ASP 9 -23.066 13.223 18.215 56 HA ASP 9 HA ASP 9 -23.563 13.770 20.920 57 HB2 ASP 9 HB2 ASP 9 -22.188 11.874 20.104 58 HB3 ASP 9 HB1 ASP 9 -20.927 13.013 19.643 59 H PHE 10 HN PHE 10 -21.917 15.595 18.481 60 HA PHE 10 HA PHE 10 -20.979 17.662 18.475 61 HB2 PHE 10 HB2 PHE 10 -22.962 18.428 19.612 62 HB3 PHE 10 HB1 PHE 10 -22.365 17.838 21.158 63 HD1 PHE 10 HD1 PHE 10 -20.957 19.980 18.440 64 HD2 PHE 10 HD2 PHE 10 -21.824 19.541 22.583 65 HE1 PHE 10 HE1 PHE 10 -19.943 22.178 18.882 66 HE2 PHE 10 HE2 PHE 10 -20.812 21.738 23.032 67 HZ PHE 10 HZ PHE 10 -19.870 23.060 21.180 68 H PHE 11 HN PHE 11 -20.715 17.137 21.973 69 HA PHE 11 HA PHE 11 -17.977 16.322 21.854 70 HB2 PHE 11 HB2 PHE 11 -18.179 18.957 21.471 71 HB3 PHE 11 HB1 PHE 11 -18.261 18.947 23.230 72 HD1 PHE 11 HD1 PHE 11 -16.414 17.341 24.335 73 HD2 PHE 11 HD2 PHE 11 -16.113 19.232 20.536 74 HE1 PHE 11 HE1 PHE 11 -13.962 17.173 24.451 75 HE2 PHE 11 HE2 PHE 11 -13.660 19.067 20.643 76 HZ PHE 11 HZ PHE 11 -12.582 18.036 22.603 77 HN1 NH2 12 H2 PHE 11 -20.182 16.904 25.262 78 HN2 NH2 12 H1 PHE 11 -20.441 17.883 23.862 Start of MODEL 6 1 H1 HIS 1 HT1 HIS 1 -24.631 5.272 22.777 2 H2 HIS 1 HT2 HIS 1 -25.988 6.187 23.205 3 H3 HIS 1 HT3 HIS 1 -24.570 6.962 22.704 4 HA HIS 1 HA HIS 1 -25.998 5.085 20.935 5 HB2 HIS 1 HB2 HIS 1 -26.975 7.256 19.938 6 HB3 HIS 1 HB1 HIS 1 -27.706 6.627 21.410 7 HD1 HIS 1 HD1 HIS 1 -24.938 9.115 20.571 8 HD2 HIS 1 HD2 HIS 1 -28.087 8.578 23.229 9 HE1 HIS 1 HE1 HIS 1 -24.972 11.184 22.000 10 HE2 HIS 1 HE2 HIS 1 -26.832 10.800 23.654 11 H AIB 2 HN ALA 2 -23.819 4.569 20.279 12 HB11 AIB 2 HB11 ALA 2 -22.312 3.683 18.180 13 HB12 AIB 2 HB12 ALA 2 -21.638 3.921 19.792 14 HB13 AIB 2 HB13 ALA 2 -20.809 4.581 18.383 15 HB21 AIB 2 HB21 ALA 2 -22.203 7.487 19.993 16 HB22 AIB 2 HB22 ALA 2 -21.046 7.137 18.708 17 HB23 AIB 2 HB23 ALA 2 -20.962 6.258 20.235 18 H GLU 3 HN GLU 3 -24.817 5.135 17.903 19 HA GLU 3 HA GLU 3 -24.349 5.575 15.208 20 HB2 GLU 3 HB2 GLU 3 -26.517 4.823 16.747 21 HB3 GLU 3 HB1 GLU 3 -27.047 6.341 16.036 22 HG2 GLU 3 HG2 GLU 3 -26.479 5.453 13.805 23 HG3 GLU 3 HG1 GLU 3 -26.061 3.913 14.556 24 H GLY 4 HN GLY 4 -24.984 7.867 17.755 25 HA2 GLY 4 HA2 GLY 4 -25.744 10.064 16.135 26 HA3 GLY 4 HA1 GLY 4 -25.109 10.161 17.771 27 H THR 5 HN THR 5 -22.646 8.700 16.958 28 HA THR 5 HA THR 5 -20.512 9.233 16.374 29 HB THR 5 HB THR 5 -20.112 9.985 14.170 30 HG1 THR 5 HG1 THR 5 -21.283 11.502 13.247 31 HG21 THR 5 HG21 THR 5 -21.728 7.898 14.610 32 HG22 THR 5 HG22 THR 5 -21.246 8.403 12.991 33 HG23 THR 5 HG23 THR 5 -22.813 8.889 13.636 34 H PHE 6 HN PHE 6 -19.207 11.351 15.401 35 HA PHE 6 HA PHE 6 -19.072 13.138 17.527 36 HB2 PHE 6 HB2 PHE 6 -17.209 12.831 16.001 37 HB3 PHE 6 HB1 PHE 6 -18.150 13.488 14.667 38 HD1 PHE 6 HD2 PHE 6 -17.847 14.757 18.145 39 HD2 PHE 6 HD1 PHE 6 -16.969 15.382 14.027 40 HE1 PHE 6 HE2 PHE 6 -17.011 17.011 18.668 41 HE2 PHE 6 HE1 PHE 6 -16.132 17.637 14.544 42 HZ PHE 6 HZ PHE 6 -16.153 18.454 16.866 43 H THR 7 HN THR 7 -20.936 13.288 14.558 44 HA THR 7 HA THR 7 -21.668 15.980 14.595 45 HB THR 7 HB THR 7 -23.742 14.046 13.733 46 HG1 THR 7 HG1 THR 7 -21.112 14.135 12.663 47 HG21 THR 7 HG21 THR 7 -22.526 15.989 11.878 48 HG22 THR 7 HG22 THR 7 -23.310 16.679 13.299 49 HG23 THR 7 HG23 THR 7 -24.224 15.642 12.205 50 H SER 8 HN SER 8 -23.588 13.212 15.784 51 HA SER 8 HA SER 8 -25.420 14.938 17.162 52 HB2 SER 8 HB2 SER 8 -25.538 12.348 16.222 53 HB3 SER 8 HB1 SER 8 -25.441 12.120 17.968 54 HG SER 8 HG SER 8 -27.180 13.777 18.026 55 H ASP 9 HN ASP 9 -22.546 13.147 17.987 56 HA ASP 9 HA ASP 9 -22.842 13.045 20.773 57 HB2 ASP 9 HB2 ASP 9 -20.470 13.019 18.935 58 HB3 ASP 9 HB1 ASP 9 -20.236 13.076 20.680 59 H PHE 10 HN PHE 10 -21.974 15.647 18.644 60 HA PHE 10 HA PHE 10 -21.612 17.862 18.989 61 HB2 PHE 10 HB2 PHE 10 -22.981 17.066 21.530 62 HB3 PHE 10 HB1 PHE 10 -22.283 18.677 21.401 63 HD1 PHE 10 HD2 PHE 10 -24.006 16.618 18.828 64 HD2 PHE 10 HD1 PHE 10 -24.087 20.116 21.251 65 HE1 PHE 10 HE2 PHE 10 -26.019 17.389 17.641 66 HE2 PHE 10 HE1 PHE 10 -26.101 20.893 20.069 67 HZ PHE 10 HZ PHE 10 -27.068 19.529 18.261 68 H PHE 11 HN PHE 11 -20.936 16.828 22.314 69 HA PHE 11 HA PHE 11 -18.073 17.083 21.876 70 HB2 PHE 11 HB2 PHE 11 -17.775 18.727 23.668 71 HB3 PHE 11 HB1 PHE 11 -18.776 19.383 22.377 72 HD1 PHE 11 HD1 PHE 11 -21.136 19.809 22.725 73 HD2 PHE 11 HD2 PHE 11 -18.695 18.253 25.845 74 HE1 PHE 11 HE1 PHE 11 -22.883 20.367 24.365 75 HE2 PHE 11 HE2 PHE 11 -20.438 18.808 27.491 76 HZ PHE 11 HZ PHE 11 -22.536 19.866 26.751 77 HN1 NH2 12 H2 PHE 11 -17.561 15.434 25.031 78 HN2 NH2 12 H1 PHE 11 -16.907 16.692 24.044 Start of MODEL 7 1 H1 HIS 1 HT1 HIS 1 -24.330 9.797 21.538 2 H2 HIS 1 HT2 HIS 1 -23.724 9.228 20.065 3 H3 HIS 1 HT3 HIS 1 -23.126 8.607 21.520 4 HA HIS 1 HA HIS 1 -25.122 7.498 22.011 5 HB2 HIS 1 HB2 HIS 1 -26.157 9.520 20.190 6 HB3 HIS 1 HB1 HIS 1 -26.810 7.926 19.828 7 HD1 HIS 1 HD1 HIS 1 -27.199 10.753 22.090 8 HD2 HIS 1 HD2 HIS 1 -28.142 6.707 22.125 9 HE1 HIS 1 HE1 HIS 1 -28.907 10.477 23.915 10 HE2 HIS 1 HE2 HIS 1 -29.532 8.037 23.854 11 H AIB 2 HN ALA 2 -22.795 6.733 20.818 12 HB11 AIB 2 HB11 ALA 2 -23.302 3.551 20.550 13 HB12 AIB 2 HB12 ALA 2 -23.460 3.243 18.820 14 HB13 AIB 2 HB13 ALA 2 -24.699 4.168 19.668 15 HB21 AIB 2 HB21 ALA 2 -20.866 5.905 19.470 16 HB22 AIB 2 HB22 ALA 2 -21.043 4.224 18.969 17 HB23 AIB 2 HB23 ALA 2 -21.324 4.678 20.650 18 H GLU 3 HN GLU 3 -24.905 4.887 17.783 19 HA GLU 3 HA GLU 3 -23.657 5.243 15.270 20 HB2 GLU 3 HB2 GLU 3 -25.968 5.294 14.377 21 HB3 GLU 3 HB1 GLU 3 -25.682 3.935 15.455 22 HG2 GLU 3 HG2 GLU 3 -26.636 5.726 17.214 23 HG3 GLU 3 HG1 GLU 3 -27.474 6.250 15.753 24 H GLY 4 HN GLY 4 -25.023 7.446 17.563 25 HA2 GLY 4 HA2 GLY 4 -25.725 9.601 15.950 26 HA3 GLY 4 HA1 GLY 4 -25.131 9.735 17.598 27 H THR 5 HN THR 5 -22.569 8.406 16.790 28 HA THR 5 HA THR 5 -20.461 9.076 16.250 29 HB THR 5 HB THR 5 -20.079 9.871 14.058 30 HG1 THR 5 HG1 THR 5 -21.775 10.904 12.858 31 HG21 THR 5 HG21 THR 5 -22.660 8.662 13.356 32 HG22 THR 5 HG22 THR 5 -21.701 7.723 14.501 33 HG23 THR 5 HG23 THR 5 -21.022 8.163 12.933 34 H PHE 6 HN PHE 6 -19.342 11.318 15.216 35 HA PHE 6 HA PHE 6 -19.166 13.054 17.355 36 HB2 PHE 6 HB2 PHE 6 -17.477 12.965 15.605 37 HB3 PHE 6 HB1 PHE 6 -18.619 13.616 14.434 38 HD1 PHE 6 HD1 PHE 6 -17.887 14.669 17.927 39 HD2 PHE 6 HD2 PHE 6 -17.782 15.669 13.792 40 HE1 PHE 6 HE1 PHE 6 -17.168 16.951 18.501 41 HE2 PHE 6 HE2 PHE 6 -17.062 17.953 14.358 42 HZ PHE 6 HZ PHE 6 -16.754 18.596 16.715 43 H THR 7 HN THR 7 -21.381 13.128 14.634 44 HA THR 7 HA THR 7 -22.333 15.722 14.780 45 HB THR 7 HB THR 7 -24.621 14.439 14.161 46 HG1 THR 7 HG1 THR 7 -24.188 12.357 14.167 47 HG21 THR 7 HG21 THR 7 -23.260 14.183 11.801 48 HG22 THR 7 HG22 THR 7 -22.270 15.355 12.672 49 HG23 THR 7 HG23 THR 7 -23.982 15.678 12.398 50 H SER 8 HN SER 8 -24.274 13.024 16.043 51 HA SER 8 HA SER 8 -25.773 14.643 17.784 52 HB2 SER 8 HB2 SER 8 -26.774 12.603 17.161 53 HB3 SER 8 HB1 SER 8 -25.344 11.669 17.598 54 HG SER 8 HG SER 8 -26.673 11.359 19.279 55 H ASP 9 HN ASP 9 -22.731 12.996 18.177 56 HA ASP 9 HA ASP 9 -22.585 12.859 20.961 57 HB2 ASP 9 HB2 ASP 9 -20.570 12.989 18.760 58 HB3 ASP 9 HB1 ASP 9 -20.015 13.197 20.418 59 H PHE 10 HN PHE 10 -22.190 15.553 18.787 60 HA PHE 10 HA PHE 10 -22.000 17.789 19.147 61 HB2 PHE 10 HB2 PHE 10 -23.136 16.771 21.652 62 HB3 PHE 10 HB1 PHE 10 -22.244 18.277 21.846 63 HD1 PHE 10 HD1 PHE 10 -24.323 17.077 19.005 64 HD2 PHE 10 HD2 PHE 10 -23.844 19.920 22.135 65 HE1 PHE 10 HE1 PHE 10 -26.264 18.330 18.159 66 HE2 PHE 10 HE2 PHE 10 -25.785 21.178 21.295 67 HZ PHE 10 HZ PHE 10 -26.997 20.383 19.305 68 H PHE 11 HN PHE 11 -20.720 16.684 22.271 69 HA PHE 11 HA PHE 11 -17.993 16.896 21.535 70 HB2 PHE 11 HB2 PHE 11 -17.541 18.920 23.045 71 HB3 PHE 11 HB1 PHE 11 -18.221 19.239 21.453 72 HD1 PHE 11 HD1 PHE 11 -19.443 18.486 24.902 73 HD2 PHE 11 HD2 PHE 11 -19.896 20.793 21.355 74 HE1 PHE 11 HE1 PHE 11 -21.295 19.723 25.948 75 HE2 PHE 11 HE2 PHE 11 -21.749 22.035 22.395 76 HZ PHE 11 HZ PHE 11 -22.450 21.500 24.694 77 HN1 NH2 12 H2 PHE 11 -17.171 16.093 24.941 78 HN2 NH2 12 H1 PHE 11 -16.585 16.989 23.584 Start of MODEL 8 1 H1 HIS 1 HT1 HIS 1 -26.698 2.837 20.853 2 H2 HIS 1 HT2 HIS 1 -27.410 3.857 21.999 3 H3 HIS 1 HT3 HIS 1 -25.753 3.971 21.681 4 HA HIS 1 HA HIS 1 -27.717 4.405 19.535 5 HB2 HIS 1 HB2 HIS 1 -26.988 6.210 21.805 6 HB3 HIS 1 HB1 HIS 1 -27.255 6.921 20.217 7 HD1 HIS 1 HD1 HIS 1 -29.689 6.330 19.140 8 HD2 HIS 1 HD2 HIS 1 -29.258 5.788 23.237 9 HE1 HIS 1 HE1 HIS 1 -32.029 6.240 20.056 10 HE2 HIS 1 HE2 HIS 1 -31.742 5.994 22.547 11 H AIB 2 HN ALA 2 -25.804 3.303 18.510 12 HB11 AIB 2 HB11 ALA 2 -24.592 2.986 16.111 13 HB12 AIB 2 HB12 ALA 2 -23.987 2.170 17.553 14 HB13 AIB 2 HB13 ALA 2 -22.874 3.046 16.503 15 HB21 AIB 2 HB21 ALA 2 -22.859 5.535 18.940 16 HB22 AIB 2 HB22 ALA 2 -21.989 4.300 18.031 17 HB23 AIB 2 HB23 ALA 2 -22.930 3.849 19.452 18 H GLU 3 HN GLU 3 -26.214 5.016 16.520 19 HA GLU 3 HA GLU 3 -25.364 6.535 14.417 20 HB2 GLU 3 HB2 GLU 3 -27.826 6.136 15.815 21 HB3 GLU 3 HB1 GLU 3 -27.664 7.848 15.448 22 HG2 GLU 3 HG2 GLU 3 -27.461 5.604 13.453 23 HG3 GLU 3 HG1 GLU 3 -28.866 6.638 13.701 24 H GLY 4 HN GLY 4 -25.449 7.445 17.782 25 HA2 GLY 4 HA2 GLY 4 -25.355 10.213 17.621 26 HA3 GLY 4 HA1 GLY 4 -24.579 9.264 18.879 27 H THR 5 HN THR 5 -22.546 8.018 17.788 28 HA THR 5 HA THR 5 -20.337 8.368 17.303 29 HB THR 5 HB THR 5 -20.889 10.011 14.929 30 HG1 THR 5 HG1 THR 5 -21.969 8.162 13.915 31 HG21 THR 5 HG21 THR 5 -19.899 7.233 14.740 32 HG22 THR 5 HG22 THR 5 -18.912 8.346 15.686 33 HG23 THR 5 HG23 THR 5 -19.281 8.710 14.001 34 H PHE 6 HN PHE 6 -18.893 10.318 16.092 35 HA PHE 6 HA PHE 6 -18.535 12.216 18.116 36 HB2 PHE 6 HB2 PHE 6 -16.853 11.465 16.358 37 HB3 PHE 6 HB1 PHE 6 -17.655 12.576 15.252 38 HD1 PHE 6 HD2 PHE 6 -17.943 15.029 16.205 39 HD2 PHE 6 HD1 PHE 6 -15.029 12.221 17.521 40 HE1 PHE 6 HE2 PHE 6 -16.553 16.874 17.051 41 HE2 PHE 6 HE1 PHE 6 -13.633 14.061 18.369 42 HZ PHE 6 HZ PHE 6 -14.394 16.392 18.134 43 H THR 7 HN THR 7 -20.442 12.287 15.182 44 HA THR 7 HA THR 7 -20.925 15.010 14.929 45 HB THR 7 HB THR 7 -21.676 13.485 13.217 46 HG1 THR 7 HG1 THR 7 -24.012 14.596 14.401 47 HG21 THR 7 HG21 THR 7 -22.240 11.589 14.693 48 HG22 THR 7 HG22 THR 7 -23.532 11.948 13.547 49 HG23 THR 7 HG23 THR 7 -23.680 12.456 15.229 50 H SER 8 HN SER 8 -22.372 12.644 17.084 51 HA SER 8 HA SER 8 -24.368 14.470 18.077 52 HB2 SER 8 HB2 SER 8 -24.945 12.141 18.091 53 HB3 SER 8 HB1 SER 8 -23.476 11.723 18.974 54 HG SER 8 HG SER 8 -25.456 13.449 20.028 55 H ASP 9 HN ASP 9 -21.215 13.281 19.076 56 HA ASP 9 HA ASP 9 -21.186 14.304 21.687 57 HB2 ASP 9 HB2 ASP 9 -19.157 13.381 19.735 58 HB3 ASP 9 HB1 ASP 9 -18.572 14.435 21.019 59 H PHE 10 HN PHE 10 -20.939 15.879 18.633 60 HA PHE 10 HA PHE 10 -19.430 18.111 19.072 61 HB2 PHE 10 HB2 PHE 10 -21.885 17.580 17.475 62 HB3 PHE 10 HB1 PHE 10 -21.395 19.258 17.678 63 HD1 PHE 10 HD2 PHE 10 -18.509 19.150 17.577 64 HD2 PHE 10 HD1 PHE 10 -21.379 16.967 15.318 65 HE1 PHE 10 HE2 PHE 10 -16.875 18.893 15.756 66 HE2 PHE 10 HE1 PHE 10 -19.750 16.705 13.493 67 HZ PHE 10 HZ PHE 10 -17.494 17.670 13.710 68 H PHE 11 HN PHE 11 -19.467 19.767 20.445 69 HA PHE 11 HA PHE 11 -21.774 21.116 21.302 70 HB2 PHE 11 HB2 PHE 11 -21.695 18.779 22.606 71 HB3 PHE 11 HB1 PHE 11 -20.636 19.708 23.662 72 HD1 PHE 11 HD2 PHE 11 -23.695 20.702 21.788 73 HD2 PHE 11 HD1 PHE 11 -21.831 20.173 25.576 74 HE1 PHE 11 HE2 PHE 11 -25.665 21.683 22.889 75 HE2 PHE 11 HE1 PHE 11 -23.797 21.153 26.685 76 HZ PHE 11 HZ PHE 11 -25.717 21.910 25.341 77 HN1 NH2 12 H2 PHE 11 -19.599 23.126 23.403 78 HN2 NH2 12 H1 PHE 11 -21.176 22.422 23.436 Start of MODEL 9 1 H1 HIS 1 HT1 HIS 1 -24.138 9.268 19.920 2 H2 HIS 1 HT2 HIS 1 -22.536 8.984 20.380 3 H3 HIS 1 HT3 HIS 1 -23.577 9.822 21.416 4 HA HIS 1 HA HIS 1 -23.199 7.513 22.113 5 HB2 HIS 1 HB2 HIS 1 -25.876 7.041 21.870 6 HB3 HIS 1 HB1 HIS 1 -25.164 8.114 23.068 7 HD1 HIS 1 HD1 HIS 1 -26.398 8.446 19.473 8 HD2 HIS 1 HD2 HIS 1 -26.364 10.527 23.069 9 HE1 HIS 1 HE1 HIS 1 -27.689 10.559 19.038 10 HE2 HIS 1 HE2 HIS 1 -27.730 11.761 21.252 11 H AIB 2 HN ALA 2 -21.974 6.611 20.231 12 HB11 AIB 2 HB11 ALA 2 -23.597 3.213 18.617 13 HB12 AIB 2 HB12 ALA 2 -24.210 4.114 20.003 14 HB13 AIB 2 HB13 ALA 2 -22.623 3.350 20.080 15 HB21 AIB 2 HB21 ALA 2 -20.846 4.174 19.396 16 HB22 AIB 2 HB22 ALA 2 -20.666 5.746 18.617 17 HB23 AIB 2 HB23 ALA 2 -21.135 4.338 17.664 18 H GLU 3 HN GLU 3 -25.164 4.982 18.299 19 HA GLU 3 HA GLU 3 -25.000 5.271 15.494 20 HB2 GLU 3 HB2 GLU 3 -26.895 4.201 16.709 21 HB3 GLU 3 HB1 GLU 3 -27.388 5.791 17.274 22 HG2 GLU 3 HG2 GLU 3 -27.052 5.537 14.366 23 HG3 GLU 3 HG1 GLU 3 -28.361 4.587 15.068 24 H GLY 4 HN GLY 4 -25.252 7.558 18.110 25 HA2 GLY 4 HA2 GLY 4 -26.168 9.783 16.623 26 HA3 GLY 4 HA1 GLY 4 -25.309 9.853 18.154 27 H THR 5 HN THR 5 -23.032 8.316 16.937 28 HA THR 5 HA THR 5 -20.994 8.810 16.052 29 HB THR 5 HB THR 5 -20.909 9.628 13.838 30 HG1 THR 5 HG1 THR 5 -22.015 11.357 13.356 31 HG21 THR 5 HG21 THR 5 -22.581 7.605 14.489 32 HG22 THR 5 HG22 THR 5 -22.221 8.086 12.831 33 HG23 THR 5 HG23 THR 5 -23.688 8.667 13.618 34 H PHE 6 HN PHE 6 -19.592 10.763 15.208 35 HA PHE 6 HA PHE 6 -19.285 12.555 17.305 36 HB2 PHE 6 HB2 PHE 6 -17.490 12.060 15.728 37 HB3 PHE 6 HB1 PHE 6 -18.385 12.845 14.431 38 HD1 PHE 6 HD1 PHE 6 -17.837 13.958 17.936 39 HD2 PHE 6 HD2 PHE 6 -17.077 14.649 13.806 40 HE1 PHE 6 HE1 PHE 6 -16.764 16.101 18.496 41 HE2 PHE 6 HE2 PHE 6 -16.001 16.792 14.359 42 HZ PHE 6 HZ PHE 6 -15.844 17.520 16.706 43 H THR 7 HN THR 7 -21.121 12.880 14.322 44 HA THR 7 HA THR 7 -21.638 15.618 14.388 45 HB THR 7 HB THR 7 -23.594 13.518 13.445 46 HG1 THR 7 HG1 THR 7 -21.456 14.727 11.994 47 HG21 THR 7 HG21 THR 7 -23.386 16.437 13.219 48 HG22 THR 7 HG22 THR 7 -24.790 15.384 13.047 49 HG23 THR 7 HG23 THR 7 -23.683 15.607 11.692 50 H SER 8 HN SER 8 -23.816 13.018 15.515 51 HA SER 8 HA SER 8 -25.510 14.861 16.896 52 HB2 SER 8 HB2 SER 8 -25.498 11.913 17.460 53 HB3 SER 8 HB1 SER 8 -26.861 13.030 17.401 54 HG SER 8 HG SER 8 -25.430 11.858 15.276 55 H ASP 9 HN ASP 9 -22.738 12.935 17.752 56 HA ASP 9 HA ASP 9 -23.034 12.805 20.520 57 HB2 ASP 9 HB2 ASP 9 -20.735 12.692 18.639 58 HB3 ASP 9 HB1 ASP 9 -20.366 12.989 20.334 59 H PHE 10 HN PHE 10 -20.621 14.956 19.057 60 HA PHE 10 HA PHE 10 -19.949 17.068 19.568 61 HB2 PHE 10 HB2 PHE 10 -22.879 17.138 20.011 62 HB3 PHE 10 HB1 PHE 10 -21.954 18.448 20.736 63 HD1 PHE 10 HD1 PHE 10 -21.337 16.670 17.534 64 HD2 PHE 10 HD2 PHE 10 -22.500 20.295 19.438 65 HE1 PHE 10 HE1 PHE 10 -21.278 17.825 15.362 66 HE2 PHE 10 HE2 PHE 10 -22.443 21.456 17.269 67 HZ PHE 10 HZ PHE 10 -21.832 20.221 15.228 68 H PHE 11 HN PHE 11 -19.076 18.262 21.280 69 HA PHE 11 HA PHE 11 -19.316 16.945 23.902 70 HB2 PHE 11 HB2 PHE 11 -17.031 18.680 22.959 71 HB3 PHE 11 HB1 PHE 11 -17.071 17.633 24.374 72 HD1 PHE 11 HD2 PHE 11 -18.226 15.174 23.235 73 HD2 PHE 11 HD1 PHE 11 -15.300 17.837 21.665 74 HE1 PHE 11 HE2 PHE 11 -17.275 13.337 21.903 75 HE2 PHE 11 HE1 PHE 11 -14.345 16.005 20.330 76 HZ PHE 11 HZ PHE 11 -15.332 13.751 20.448 77 HN1 NH2 12 H2 PHE 11 -19.637 19.971 25.750 78 HN2 NH2 12 H1 PHE 11 -18.931 18.394 25.786 Start of MODEL 10 1 H1 HIS 1 HT1 HIS 1 -25.232 4.815 22.391 2 H2 HIS 1 HT2 HIS 1 -25.090 3.218 21.854 3 H3 HIS 1 HT3 HIS 1 -26.538 3.750 22.548 4 HA HIS 1 HA HIS 1 -26.653 3.564 20.113 5 HB2 HIS 1 HB2 HIS 1 -27.273 6.190 19.947 6 HB3 HIS 1 HB1 HIS 1 -28.293 5.005 20.752 7 HD1 HIS 1 HD1 HIS 1 -28.330 5.046 23.353 8 HD2 HIS 1 HD2 HIS 1 -26.059 8.061 21.616 9 HE1 HIS 1 HE1 HIS 1 -27.885 6.697 25.196 10 HE2 HIS 1 HE2 HIS 1 -26.590 8.559 24.098 11 H AIB 2 HN ALA 2 -24.755 3.160 18.988 12 HB11 AIB 2 HB11 ALA 2 -22.138 2.743 18.033 13 HB12 AIB 2 HB12 ALA 2 -22.297 3.572 16.484 14 HB13 AIB 2 HB13 ALA 2 -23.635 2.609 17.111 15 HB21 AIB 2 HB21 ALA 2 -22.510 6.086 19.215 16 HB22 AIB 2 HB22 ALA 2 -21.341 5.123 18.312 17 HB23 AIB 2 HB23 ALA 2 -22.068 4.477 19.783 18 H GLU 3 HN GLU 3 -25.730 4.802 17.198 19 HA GLU 3 HA GLU 3 -25.358 6.141 14.820 20 HB2 GLU 3 HB2 GLU 3 -27.680 6.857 14.996 21 HB3 GLU 3 HB1 GLU 3 -27.508 5.193 15.535 22 HG2 GLU 3 HG2 GLU 3 -27.205 6.964 17.763 23 HG3 GLU 3 HG1 GLU 3 -28.693 7.339 16.895 24 H GLY 4 HN GLY 4 -25.156 7.385 18.055 25 HA2 GLY 4 HA2 GLY 4 -25.592 10.108 17.602 26 HA3 GLY 4 HA1 GLY 4 -24.563 9.448 18.864 27 H THR 5 HN THR 5 -22.513 8.317 17.542 28 HA THR 5 HA THR 5 -20.468 8.841 16.684 29 HB THR 5 HB THR 5 -21.012 10.498 14.492 30 HG1 THR 5 HG1 THR 5 -23.196 10.272 14.587 31 HG21 THR 5 HG21 THR 5 -21.084 7.490 14.430 32 HG22 THR 5 HG22 THR 5 -19.595 8.393 14.709 33 HG23 THR 5 HG23 THR 5 -20.481 8.596 13.197 34 H PHE 6 HN PHE 6 -19.307 10.941 15.497 35 HA PHE 6 HA PHE 6 -19.007 12.797 17.617 36 HB2 PHE 6 HB2 PHE 6 -17.163 12.215 16.100 37 HB3 PHE 6 HB1 PHE 6 -18.025 12.964 14.760 38 HD1 PHE 6 HD1 PHE 6 -17.093 13.933 18.246 39 HD2 PHE 6 HD2 PHE 6 -17.182 14.989 14.125 40 HE1 PHE 6 HE1 PHE 6 -16.038 16.090 18.780 41 HE2 PHE 6 HE2 PHE 6 -16.126 17.147 14.651 42 HZ PHE 6 HZ PHE 6 -15.552 17.701 16.981 43 H THR 7 HN THR 7 -20.865 12.792 14.659 44 HA THR 7 HA THR 7 -21.414 15.509 14.390 45 HB THR 7 HB THR 7 -22.052 13.966 12.648 46 HG1 THR 7 HG1 THR 7 -24.437 15.038 13.781 47 HG21 THR 7 HG21 THR 7 -24.371 12.899 14.165 48 HG22 THR 7 HG22 THR 7 -22.781 12.230 14.531 49 HG23 THR 7 HG23 THR 7 -23.414 12.151 12.887 50 H SER 8 HN SER 8 -23.054 13.045 16.337 51 HA SER 8 HA SER 8 -25.012 14.910 17.331 52 HB2 SER 8 HB2 SER 8 -25.487 12.476 17.030 53 HB3 SER 8 HB1 SER 8 -24.362 12.132 18.344 54 HG SER 8 HG SER 8 -25.881 12.613 19.699 55 H ASP 9 HN ASP 9 -21.907 13.695 18.333 56 HA ASP 9 HA ASP 9 -21.991 14.268 21.062 57 HB2 ASP 9 HB2 ASP 9 -20.076 13.359 19.256 58 HB3 ASP 9 HB1 ASP 9 -19.396 14.857 19.883 59 H PHE 10 HN PHE 10 -20.196 16.257 18.719 60 HA PHE 10 HA PHE 10 -19.907 18.502 18.521 61 HB2 PHE 10 HB2 PHE 10 -22.380 18.566 18.413 62 HB3 PHE 10 HB1 PHE 10 -22.438 18.718 20.166 63 HD1 PHE 10 HD1 PHE 10 -20.847 20.375 17.226 64 HD2 PHE 10 HD2 PHE 10 -22.653 20.821 21.054 65 HE1 PHE 10 HE1 PHE 10 -20.684 22.820 17.013 66 HE2 PHE 10 HE2 PHE 10 -22.494 23.268 20.848 67 HZ PHE 10 HZ PHE 10 -21.508 24.270 18.825 68 H PHE 11 HN PHE 11 -21.363 18.318 21.770 69 HA PHE 11 HA PHE 11 -19.600 20.124 22.959 70 HB2 PHE 11 HB2 PHE 11 -21.810 19.306 23.883 71 HB3 PHE 11 HB1 PHE 11 -20.970 17.846 24.394 72 HD1 PHE 11 HD2 PHE 11 -20.561 21.549 24.635 73 HD2 PHE 11 HD1 PHE 11 -20.240 17.768 26.561 74 HE1 PHE 11 HE2 PHE 11 -19.887 22.671 26.718 75 HE2 PHE 11 HE1 PHE 11 -19.567 18.883 28.648 76 HZ PHE 11 HZ PHE 11 -19.389 21.338 28.728 77 HN1 NH2 12 H2 PHE 11 -17.811 16.457 23.252 78 HN2 NH2 12 H1 PHE 11 -19.440 16.614 22.699
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