NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type |
593473 | 2mp9 | 19973 | cing | 1-original | 2 | MR format | nomenclature mapping |
Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 H1 SER 1 HT1 SER 1 -3.778 -6.161 -7.985 2 H2 SER 1 HT2 SER 1 -2.251 -5.874 -8.672 3 H3 SER 1 HT3 SER 1 -3.369 -4.604 -8.519 4 HA SER 1 HA SER 1 -1.997 -6.037 -6.312 5 HB2 SER 1 HB2 SER 1 -0.759 -4.064 -5.998 6 HB3 SER 1 HB1 SER 1 -0.822 -4.212 -7.752 7 HG SER 1 HG SER 1 -1.954 -2.447 -7.818 8 H ARG 2 HN ARG 2 -2.825 -5.734 -4.289 9 HA ARG 2 HA ARG 2 -4.472 -5.386 -2.722 10 HB2 ARG 2 HB2 ARG 2 -5.147 -2.693 -3.733 11 HB3 ARG 2 HB1 ARG 2 -4.594 -3.191 -2.134 12 HG2 ARG 2 HG2 ARG 2 -2.305 -3.607 -3.340 13 HG3 ARG 2 HG1 ARG 2 -2.967 -2.542 -4.580 14 HD2 ARG 2 HD2 ARG 2 -3.358 -0.797 -2.894 15 HD3 ARG 2 HD1 ARG 2 -2.735 -1.860 -1.635 16 HE ARG 2 HE ARG 2 -0.588 -1.334 -2.337 17 HH11 ARG 2 HH21 ARG 2 -2.918 -0.515 -4.761 18 HH12 ARG 2 HH22 ARG 2 -1.775 0.289 -5.784 19 HH21 ARG 2 HH11 ARG 2 0.916 -0.282 -3.674 20 HH22 ARG 2 HH12 ARG 2 0.396 0.421 -5.169 21 H SER 3 HN SER 3 -5.158 -5.992 -5.713 22 HA SER 3 HA SER 3 -7.785 -5.047 -6.170 23 HB2 SER 3 HB2 SER 3 -7.909 -6.706 -7.903 24 HB3 SER 3 HB1 SER 3 -6.261 -6.086 -7.889 25 HG SER 3 HG SER 3 -6.418 -8.092 -6.156 26 H GLU 4 HN GLU 4 -6.571 -7.289 -3.953 27 HA GLU 4 HA GLU 4 -8.924 -8.939 -3.762 28 HB2 GLU 4 HB2 GLU 4 -6.619 -8.642 -1.823 29 HB3 GLU 4 HB1 GLU 4 -7.814 -9.940 -1.837 30 HG2 GLU 4 HG2 GLU 4 -7.050 -10.693 -4.015 31 HG3 GLU 4 HG1 GLU 4 -5.955 -9.318 -4.148 32 H LEU 5 HN LEU 5 -7.745 -5.992 -2.363 33 HA LEU 5 HA LEU 5 -9.526 -5.959 -0.107 34 HB2 LEU 5 HB2 LEU 5 -7.247 -4.656 -0.707 35 HB3 LEU 5 HB1 LEU 5 -8.409 -3.440 -1.206 36 HG LEU 5 HG LEU 5 -8.560 -4.807 1.491 37 HD11 LEU 5 HD11 LEU 5 -7.206 -2.202 0.757 38 HD12 LEU 5 HD12 LEU 5 -6.399 -3.669 1.312 39 HD13 LEU 5 HD13 LEU 5 -7.471 -2.786 2.400 40 HD21 LEU 5 HD21 LEU 5 -9.741 -2.272 0.312 41 HD22 LEU 5 HD22 LEU 5 -9.860 -2.714 2.015 42 HD23 LEU 5 HD23 LEU 5 -10.618 -3.727 0.786 43 H ILE 6 HN ILE 6 -9.329 -4.210 -3.180 44 HA ILE 6 HA ILE 6 -11.702 -2.779 -3.009 45 HB ILE 6 HB ILE 6 -10.338 -3.865 -5.437 46 HG12 ILE 6 HG12 ILE 6 -9.954 -1.187 -4.080 47 HG13 ILE 6 HG11 ILE 6 -8.864 -2.556 -3.863 48 HG21 ILE 6 HG21 ILE 6 -12.525 -3.022 -5.967 49 HG22 ILE 6 HG22 ILE 6 -11.343 -1.820 -6.484 50 HG23 ILE 6 HG23 ILE 6 -12.251 -1.579 -4.991 51 HD11 ILE 6 HD11 ILE 6 -7.960 -1.113 -5.599 52 HD12 ILE 6 HD12 ILE 6 -9.493 -1.143 -6.470 53 HD13 ILE 6 HD13 ILE 6 -8.522 -2.610 -6.344 54 H VAL 7 HN VAL 7 -11.043 -6.054 -3.693 55 HA VAL 7 HA VAL 7 -13.458 -6.700 -5.031 56 HB VAL 7 HB VAL 7 -11.019 -7.988 -4.124 57 HG11 VAL 7 HG11 VAL 7 -12.032 -10.265 -3.933 58 HG12 VAL 7 HG12 VAL 7 -13.615 -9.498 -3.817 59 HG13 VAL 7 HG13 VAL 7 -12.394 -9.201 -2.577 60 HG21 VAL 7 HG21 VAL 7 -13.065 -8.747 -6.219 61 HG22 VAL 7 HG22 VAL 7 -11.407 -9.342 -6.114 62 HG23 VAL 7 HG23 VAL 7 -11.714 -7.642 -6.471 63 H HIS 8 HN HIS 8 -12.278 -7.007 -1.772 64 HA HIS 8 HA HIS 8 -14.708 -8.118 -0.725 65 HB2 HIS 8 HB2 HIS 8 -12.520 -8.554 0.335 66 HB3 HIS 8 HB1 HIS 8 -12.391 -6.843 0.742 67 HD2 HIS 8 HD2 HIS 8 -15.646 -9.064 1.270 68 HE1 HIS 8 HE1 HIS 8 -14.395 -7.542 5.004 69 HE2 HIS 8 HE2 HIS 8 -16.200 -8.875 3.815 70 H GLN 9 HN GLN 9 -13.275 -4.939 -0.937 71 HA GLN 9 HA GLN 9 -15.111 -3.577 0.725 72 HB2 GLN 9 HB2 GLN 9 -12.944 -2.967 -1.179 73 HB3 GLN 9 HB1 GLN 9 -14.146 -1.707 -1.013 74 HG2 GLN 9 HG2 GLN 9 -13.110 -2.965 1.493 75 HG3 GLN 9 HG1 GLN 9 -12.038 -1.880 0.621 76 HE21 GLN 9 HE21 GLN 9 -12.558 -0.753 2.924 77 HE22 GLN 9 HE22 GLN 9 -13.823 0.378 2.873 78 H ARG 10 HN ARG 10 -15.061 -4.411 -2.703 79 HA ARG 10 HA ARG 10 -17.297 -2.757 -3.385 80 HB2 ARG 10 HB2 ARG 10 -15.829 -4.974 -4.805 81 HB3 ARG 10 HB1 ARG 10 -17.260 -4.209 -5.497 82 HG2 ARG 10 HG2 ARG 10 -15.041 -2.457 -4.485 83 HG3 ARG 10 HG1 ARG 10 -14.837 -3.270 -6.035 84 HD2 ARG 10 HD2 ARG 10 -17.404 -1.813 -5.506 85 HD3 ARG 10 HD1 ARG 10 -15.968 -0.880 -5.917 86 HE ARG 10 HE ARG 10 -16.457 -3.089 -7.715 87 HH11 ARG 10 HH21 ARG 10 -17.169 0.200 -6.910 88 HH12 ARG 10 HH22 ARG 10 -17.604 0.647 -8.526 89 HH21 ARG 10 HH11 ARG 10 -17.026 -2.510 -9.838 90 HH22 ARG 10 HH12 ARG 10 -17.522 -0.887 -10.184 91 H LEU 11 HN LEU 11 -16.812 -6.111 -2.448 92 HA LEU 11 HA LEU 11 -19.526 -6.886 -2.968 93 HB2 LEU 11 HB2 LEU 11 -17.099 -8.169 -1.768 94 HB3 LEU 11 HB1 LEU 11 -18.674 -8.911 -1.534 95 HG LEU 11 HG LEU 11 -17.826 -8.075 -4.295 96 HD11 LEU 11 HD11 LEU 11 -15.957 -9.419 -3.398 97 HD12 LEU 11 HD12 LEU 11 -16.838 -10.308 -4.640 98 HD13 LEU 11 HD13 LEU 11 -17.092 -10.687 -2.936 99 HD21 LEU 11 HD21 LEU 11 -20.127 -8.807 -4.029 100 HD22 LEU 11 HD22 LEU 11 -19.614 -10.243 -3.144 101 HD23 LEU 11 HD23 LEU 11 -19.244 -10.086 -4.860 102 H PHE 12 HN PHE 12 -17.550 -6.200 -0.102 103 HA PHE 12 HA PHE 12 -19.967 -6.267 1.583 104 HB2 PHE 12 HB2 PHE 12 -18.094 -7.585 2.404 105 HB3 PHE 12 HB1 PHE 12 -17.028 -6.184 2.304 106 HD1 PHE 12 HD1 PHE 12 -20.078 -7.511 3.984 107 HD2 PHE 12 HD2 PHE 12 -16.952 -4.565 4.043 108 HE1 PHE 12 HE1 PHE 12 -20.778 -6.813 6.258 109 HE2 PHE 12 HE2 PHE 12 -17.653 -3.867 6.317 110 HZ PHE 12 HZ PHE 12 -19.565 -4.991 7.425 111 HN1 NH2 13 H1 NH2 13 -17.280 -4.069 0.679 112 HN2 NH2 13 H2 NH2 13 -18.031 -2.667 1.274 Start of MODEL 2 1 H1 SER 1 HT1 SER 1 -2.125 -7.209 -6.196 2 H2 SER 1 HT2 SER 1 -2.251 -7.104 -7.887 3 H3 SER 1 HT3 SER 1 -3.649 -7.044 -6.922 4 HA SER 1 HA SER 1 -1.572 -5.033 -6.462 5 HB2 SER 1 HB2 SER 1 -1.660 -4.784 -8.798 6 HB3 SER 1 HB1 SER 1 -3.361 -5.234 -8.876 7 HG SER 1 HG SER 1 -3.849 -3.218 -8.581 8 H ARG 2 HN ARG 2 -2.904 -5.668 -4.421 9 HA ARG 2 HA ARG 2 -4.541 -5.162 -2.887 10 HB2 ARG 2 HB2 ARG 2 -5.177 -2.555 -4.126 11 HB3 ARG 2 HB1 ARG 2 -4.642 -2.924 -2.488 12 HG2 ARG 2 HG2 ARG 2 -2.352 -3.471 -3.634 13 HG3 ARG 2 HG1 ARG 2 -2.990 -2.508 -4.967 14 HD2 ARG 2 HD2 ARG 2 -2.707 -1.592 -2.092 15 HD3 ARG 2 HD1 ARG 2 -1.696 -1.087 -3.443 16 HE ARG 2 HE ARG 2 -4.513 -0.590 -3.862 17 HH11 ARG 2 HH21 ARG 2 -1.542 0.552 -2.504 18 HH12 ARG 2 HH22 ARG 2 -1.998 2.222 -2.559 19 HH21 ARG 2 HH11 ARG 2 -5.118 1.598 -3.936 20 HH22 ARG 2 HH12 ARG 2 -4.023 2.814 -3.370 21 H SER 3 HN SER 3 -5.234 -5.984 -5.834 22 HA SER 3 HA SER 3 -7.887 -5.061 -6.287 23 HB2 SER 3 HB2 SER 3 -8.014 -6.916 -7.914 24 HB3 SER 3 HB1 SER 3 -6.530 -5.986 -8.099 25 HG SER 3 HG SER 3 -6.823 -8.583 -7.580 26 H GLU 4 HN GLU 4 -6.596 -7.224 -4.044 27 HA GLU 4 HA GLU 4 -8.929 -8.914 -3.810 28 HB2 GLU 4 HB2 GLU 4 -6.483 -8.641 -2.052 29 HB3 GLU 4 HB1 GLU 4 -7.734 -9.872 -1.867 30 HG2 GLU 4 HG2 GLU 4 -7.266 -10.667 -4.171 31 HG3 GLU 4 HG1 GLU 4 -5.977 -9.473 -4.305 32 H LEU 5 HN LEU 5 -7.649 -6.018 -2.365 33 HA LEU 5 HA LEU 5 -9.362 -6.014 -0.061 34 HB2 LEU 5 HB2 LEU 5 -7.088 -4.727 -0.700 35 HB3 LEU 5 HB1 LEU 5 -8.245 -3.484 -1.138 36 HG LEU 5 HG LEU 5 -8.365 -4.903 1.531 37 HD11 LEU 5 HD11 LEU 5 -6.162 -3.846 1.324 38 HD12 LEU 5 HD12 LEU 5 -7.171 -2.958 2.464 39 HD13 LEU 5 HD13 LEU 5 -6.924 -2.335 0.832 40 HD21 LEU 5 HD21 LEU 5 -9.448 -2.276 0.465 41 HD22 LEU 5 HD22 LEU 5 -9.584 -2.803 2.142 42 HD23 LEU 5 HD23 LEU 5 -10.389 -3.714 0.864 43 H ILE 6 HN ILE 6 -9.249 -4.221 -3.107 44 HA ILE 6 HA ILE 6 -11.594 -2.753 -2.815 45 HB ILE 6 HB ILE 6 -10.320 -3.783 -5.317 46 HG12 ILE 6 HG12 ILE 6 -9.854 -1.161 -3.877 47 HG13 ILE 6 HG11 ILE 6 -8.773 -2.549 -3.760 48 HG21 ILE 6 HG21 ILE 6 -12.166 -1.468 -4.745 49 HG22 ILE 6 HG22 ILE 6 -12.524 -2.889 -5.727 50 HG23 ILE 6 HG23 ILE 6 -11.333 -1.711 -6.279 51 HD11 ILE 6 HD11 ILE 6 -9.504 -1.065 -6.302 52 HD12 ILE 6 HD12 ILE 6 -8.482 -2.501 -6.228 53 HD13 ILE 6 HD13 ILE 6 -7.949 -1.001 -5.470 54 H VAL 7 HN VAL 7 -11.004 -6.018 -3.627 55 HA VAL 7 HA VAL 7 -13.476 -6.583 -4.901 56 HB VAL 7 HB VAL 7 -11.024 -7.938 -4.125 57 HG11 VAL 7 HG11 VAL 7 -12.366 -9.201 -2.595 58 HG12 VAL 7 HG12 VAL 7 -12.073 -10.207 -4.012 59 HG13 VAL 7 HG13 VAL 7 -13.635 -9.417 -3.803 60 HG21 VAL 7 HG21 VAL 7 -13.132 -8.607 -6.187 61 HG22 VAL 7 HG22 VAL 7 -11.461 -9.175 -6.165 62 HG23 VAL 7 HG23 VAL 7 -11.810 -7.467 -6.434 63 H HIS 8 HN HIS 8 -12.182 -7.022 -1.698 64 HA HIS 8 HA HIS 8 -14.552 -8.192 -0.595 65 HB2 HIS 8 HB2 HIS 8 -12.234 -8.464 0.358 66 HB3 HIS 8 HB1 HIS 8 -12.335 -6.792 0.908 67 HD2 HIS 8 HD2 HIS 8 -13.282 -10.246 2.189 68 HE1 HIS 8 HE1 HIS 8 -15.682 -7.535 4.360 69 HE2 HIS 8 HE2 HIS 8 -14.883 -9.941 4.230 70 H GLN 9 HN GLN 9 -13.421 -5.003 -1.181 71 HA GLN 9 HA GLN 9 -15.228 -3.671 0.616 72 HB2 GLN 9 HB2 GLN 9 -13.067 -3.011 -1.291 73 HB3 GLN 9 HB1 GLN 9 -14.274 -1.768 -1.059 74 HG2 GLN 9 HG2 GLN 9 -13.304 -3.041 1.434 75 HG3 GLN 9 HG1 GLN 9 -12.095 -2.121 0.550 76 HE21 GLN 9 HE21 GLN 9 -12.015 -0.288 1.967 77 HE22 GLN 9 HE22 GLN 9 -13.343 0.741 2.210 78 H ARG 10 HN ARG 10 -15.090 -4.478 -2.825 79 HA ARG 10 HA ARG 10 -17.322 -2.847 -3.543 80 HB2 ARG 10 HB2 ARG 10 -17.036 -3.642 -5.715 81 HB3 ARG 10 HB1 ARG 10 -15.410 -3.766 -5.054 82 HG2 ARG 10 HG2 ARG 10 -15.523 -5.905 -5.847 83 HG3 ARG 10 HG1 ARG 10 -16.405 -6.210 -4.356 84 HD2 ARG 10 HD2 ARG 10 -18.511 -5.518 -5.702 85 HD3 ARG 10 HD1 ARG 10 -17.502 -5.750 -7.126 86 HE ARG 10 HE ARG 10 -18.586 -7.820 -5.433 87 HH11 ARG 10 HH21 ARG 10 -16.037 -6.896 -7.582 88 HH12 ARG 10 HH22 ARG 10 -15.663 -8.518 -8.059 89 HH21 ARG 10 HH11 ARG 10 -18.102 -9.951 -6.054 90 HH22 ARG 10 HH12 ARG 10 -16.832 -10.247 -7.193 91 H LEU 11 HN LEU 11 -16.933 -5.989 -2.195 92 HA LEU 11 HA LEU 11 -19.500 -6.998 -2.984 93 HB2 LEU 11 HB2 LEU 11 -17.281 -7.898 -1.182 94 HB3 LEU 11 HB1 LEU 11 -18.852 -8.677 -1.077 95 HG LEU 11 HG LEU 11 -17.580 -8.305 -3.774 96 HD11 LEU 11 HD11 LEU 11 -16.980 -10.584 -1.863 97 HD12 LEU 11 HD12 LEU 11 -15.838 -9.324 -2.330 98 HD13 LEU 11 HD13 LEU 11 -16.435 -10.463 -3.536 99 HD21 LEU 11 HD21 LEU 11 -19.395 -10.404 -2.535 100 HD22 LEU 11 HD22 LEU 11 -18.819 -10.431 -4.201 101 HD23 LEU 11 HD23 LEU 11 -19.886 -9.136 -3.659 102 H PHE 12 HN PHE 12 -18.063 -5.637 -0.043 103 HA PHE 12 HA PHE 12 -20.643 -5.689 1.329 104 HB2 PHE 12 HB2 PHE 12 -17.807 -5.104 2.120 105 HB3 PHE 12 HB1 PHE 12 -19.129 -4.529 3.133 106 HD1 PHE 12 HD2 PHE 12 -18.350 -7.660 1.202 107 HD2 PHE 12 HD1 PHE 12 -19.650 -5.936 4.916 108 HE1 PHE 12 HE2 PHE 12 -18.590 -9.929 2.171 109 HE2 PHE 12 HE1 PHE 12 -19.889 -8.205 5.885 110 HZ PHE 12 HZ PHE 12 -19.360 -10.202 4.513 111 HN1 NH2 13 H1 NH2 13 -18.279 -3.015 1.472 112 HN2 NH2 13 H2 NH2 13 -19.379 -1.811 1.000 Start of MODEL 3 1 H1 SER 1 HT1 SER 1 -3.653 -8.442 -7.013 2 H2 SER 1 HT2 SER 1 -2.295 -8.181 -8.000 3 H3 SER 1 HT3 SER 1 -3.615 -7.113 -8.066 4 HA SER 1 HA SER 1 -2.189 -7.511 -5.525 5 HB2 SER 1 HB2 SER 1 -0.486 -7.019 -7.288 6 HB3 SER 1 HB1 SER 1 -1.383 -5.561 -7.704 7 HG SER 1 HG SER 1 0.398 -5.325 -6.154 8 H ARG 2 HN ARG 2 -2.830 -5.994 -4.042 9 HA ARG 2 HA ARG 2 -4.422 -4.654 -3.041 10 HB2 ARG 2 HB2 ARG 2 -4.388 -2.360 -3.872 11 HB3 ARG 2 HB1 ARG 2 -2.763 -3.038 -3.845 12 HG2 ARG 2 HG2 ARG 2 -2.788 -3.396 -6.226 13 HG3 ARG 2 HG1 ARG 2 -4.506 -3.006 -6.324 14 HD2 ARG 2 HD2 ARG 2 -2.314 -1.092 -5.479 15 HD3 ARG 2 HD1 ARG 2 -3.104 -1.106 -7.054 16 HE ARG 2 HE ARG 2 -4.200 -0.071 -4.580 17 HH11 ARG 2 HH21 ARG 2 -4.829 -1.345 -7.734 18 HH12 ARG 2 HH22 ARG 2 -6.376 -0.578 -7.887 19 HH21 ARG 2 HH11 ARG 2 -6.225 0.940 -4.773 20 HH22 ARG 2 HH12 ARG 2 -7.164 0.717 -6.211 21 H SER 3 HN SER 3 -5.282 -6.428 -5.336 22 HA SER 3 HA SER 3 -7.755 -5.021 -6.130 23 HB2 SER 3 HB2 SER 3 -6.445 -5.939 -7.986 24 HB3 SER 3 HB1 SER 3 -6.484 -7.535 -7.242 25 HG SER 3 HG SER 3 -8.322 -7.777 -8.213 26 H GLU 4 HN GLU 4 -6.582 -7.276 -3.934 27 HA GLU 4 HA GLU 4 -8.930 -8.943 -3.799 28 HB2 GLU 4 HB2 GLU 4 -6.570 -8.660 -1.927 29 HB3 GLU 4 HB1 GLU 4 -7.835 -9.881 -1.779 30 HG2 GLU 4 HG2 GLU 4 -6.126 -9.530 -4.255 31 HG3 GLU 4 HG1 GLU 4 -5.761 -10.682 -2.973 32 H LEU 5 HN LEU 5 -7.761 -6.020 -2.324 33 HA LEU 5 HA LEU 5 -9.597 -6.033 -0.111 34 HB2 LEU 5 HB2 LEU 5 -7.293 -4.732 -0.618 35 HB3 LEU 5 HB1 LEU 5 -8.434 -3.493 -1.103 36 HG LEU 5 HG LEU 5 -8.678 -4.944 1.541 37 HD11 LEU 5 HD11 LEU 5 -7.089 -2.485 0.817 38 HD12 LEU 5 HD12 LEU 5 -6.545 -3.918 1.688 39 HD13 LEU 5 HD13 LEU 5 -7.656 -2.785 2.459 40 HD21 LEU 5 HD21 LEU 5 -9.968 -2.881 2.110 41 HD22 LEU 5 HD22 LEU 5 -10.680 -3.774 0.766 42 HD23 LEU 5 HD23 LEU 5 -9.738 -2.316 0.456 43 H ILE 6 HN ILE 6 -9.315 -4.242 -3.153 44 HA ILE 6 HA ILE 6 -11.661 -2.772 -3.009 45 HB ILE 6 HB ILE 6 -10.330 -3.895 -5.436 46 HG12 ILE 6 HG12 ILE 6 -9.841 -1.222 -4.108 47 HG13 ILE 6 HG11 ILE 6 -8.817 -2.631 -3.839 48 HG21 ILE 6 HG21 ILE 6 -12.460 -2.974 -5.996 49 HG22 ILE 6 HG22 ILE 6 -11.253 -1.766 -6.438 50 HG23 ILE 6 HG23 ILE 6 -12.189 -1.577 -4.955 51 HD11 ILE 6 HD11 ILE 6 -7.764 -1.387 -5.585 52 HD12 ILE 6 HD12 ILE 6 -9.292 -1.158 -6.437 53 HD13 ILE 6 HD13 ILE 6 -8.547 -2.756 -6.374 54 H VAL 7 HN VAL 7 -11.045 -6.055 -3.692 55 HA VAL 7 HA VAL 7 -13.475 -6.677 -5.017 56 HB VAL 7 HB VAL 7 -11.038 -7.980 -4.154 57 HG11 VAL 7 HG11 VAL 7 -12.387 -9.148 -2.537 58 HG12 VAL 7 HG12 VAL 7 -12.041 -10.244 -3.872 59 HG13 VAL 7 HG13 VAL 7 -13.626 -9.483 -3.748 60 HG21 VAL 7 HG21 VAL 7 -11.417 -9.295 -6.124 61 HG22 VAL 7 HG22 VAL 7 -11.916 -7.642 -6.485 62 HG23 VAL 7 HG23 VAL 7 -13.130 -8.874 -6.140 63 H HIS 8 HN HIS 8 -12.283 -6.957 -1.764 64 HA HIS 8 HA HIS 8 -14.705 -8.058 -0.684 65 HB2 HIS 8 HB2 HIS 8 -12.209 -6.916 0.565 66 HB3 HIS 8 HB1 HIS 8 -13.581 -7.452 1.535 67 HD2 HIS 8 HD2 HIS 8 -13.923 -10.257 1.666 68 HE1 HIS 8 HE1 HIS 8 -10.556 -11.250 -0.680 69 HE2 HIS 8 HE2 HIS 8 -12.376 -12.185 0.824 70 H GLN 9 HN GLN 9 -13.270 -4.883 -0.941 71 HA GLN 9 HA GLN 9 -15.093 -3.496 0.715 72 HB2 GLN 9 HB2 GLN 9 -12.920 -2.923 -1.183 73 HB3 GLN 9 HB1 GLN 9 -14.133 -1.666 -1.093 74 HG2 GLN 9 HG2 GLN 9 -13.233 -2.754 1.520 75 HG3 GLN 9 HG1 GLN 9 -12.024 -1.859 0.611 76 HE21 GLN 9 HE21 GLN 9 -14.290 -1.388 2.958 77 HE22 GLN 9 HE22 GLN 9 -14.701 0.229 2.647 78 H ARG 10 HN ARG 10 -15.101 -4.431 -2.675 79 HA ARG 10 HA ARG 10 -17.317 -2.751 -3.378 80 HB2 ARG 10 HB2 ARG 10 -15.878 -5.001 -4.775 81 HB3 ARG 10 HB1 ARG 10 -17.297 -4.221 -5.473 82 HG2 ARG 10 HG2 ARG 10 -15.066 -2.479 -4.481 83 HG3 ARG 10 HG1 ARG 10 -14.846 -3.328 -6.009 84 HD2 ARG 10 HD2 ARG 10 -17.322 -1.697 -5.432 85 HD3 ARG 10 HD1 ARG 10 -15.877 -0.982 -6.139 86 HE ARG 10 HE ARG 10 -16.788 -3.342 -7.535 87 HH11 ARG 10 HH21 ARG 10 -17.108 0.080 -7.125 88 HH12 ARG 10 HH22 ARG 10 -17.726 0.353 -8.719 89 HH21 ARG 10 HH11 ARG 10 -17.602 -2.991 -9.627 90 HH22 ARG 10 HH12 ARG 10 -18.008 -1.386 -10.135 91 H LEU 11 HN LEU 11 -16.848 -6.174 -2.609 92 HA LEU 11 HA LEU 11 -19.658 -6.762 -2.919 93 HB2 LEU 11 HB2 LEU 11 -17.190 -8.327 -2.248 94 HB3 LEU 11 HB1 LEU 11 -18.779 -9.022 -1.968 95 HG LEU 11 HG LEU 11 -18.101 -7.784 -4.630 96 HD11 LEU 11 HD11 LEU 11 -17.548 -10.637 -3.759 97 HD12 LEU 11 HD12 LEU 11 -16.334 -9.427 -4.175 98 HD13 LEU 11 HD13 LEU 11 -17.430 -10.038 -5.414 99 HD21 LEU 11 HD21 LEU 11 -19.754 -9.631 -5.326 100 HD22 LEU 11 HD22 LEU 11 -20.424 -8.291 -4.400 101 HD23 LEU 11 HD23 LEU 11 -20.087 -9.829 -3.608 102 H PHE 12 HN PHE 12 -17.267 -6.818 -0.280 103 HA PHE 12 HA PHE 12 -19.425 -6.997 1.694 104 HB2 PHE 12 HB2 PHE 12 -16.785 -7.982 1.567 105 HB3 PHE 12 HB1 PHE 12 -16.769 -6.758 2.834 106 HD1 PHE 12 HD1 PHE 12 -18.578 -9.796 1.642 107 HD2 PHE 12 HD2 PHE 12 -17.758 -7.179 4.949 108 HE1 PHE 12 HE1 PHE 12 -19.725 -11.372 3.174 109 HE2 PHE 12 HE2 PHE 12 -18.906 -8.756 6.481 110 HZ PHE 12 HZ PHE 12 -19.889 -10.853 5.593 111 HN1 NH2 13 H1 NH2 13 -18.337 -4.465 0.031 112 HN2 NH2 13 H2 NH2 13 -18.299 -3.273 1.238 Start of MODEL 4 1 H1 SER 1 HT1 SER 1 0.583 -7.086 -5.114 2 H2 SER 1 HT2 SER 1 0.120 -6.300 -3.681 3 H3 SER 1 HT3 SER 1 0.353 -5.405 -5.108 4 HA SER 1 HA SER 1 -1.555 -6.302 -6.124 5 HB2 SER 1 HB2 SER 1 -1.539 -8.202 -3.766 6 HB3 SER 1 HB1 SER 1 -2.894 -8.048 -4.882 7 HG SER 1 HG SER 1 -0.880 -8.302 -6.439 8 H ARG 2 HN ARG 2 -3.882 -5.992 -5.349 9 HA ARG 2 HA ARG 2 -4.490 -4.852 -2.875 10 HB2 ARG 2 HB2 ARG 2 -4.639 -2.501 -3.400 11 HB3 ARG 2 HB1 ARG 2 -2.996 -3.035 -3.750 12 HG2 ARG 2 HG2 ARG 2 -4.016 -3.498 -6.161 13 HG3 ARG 2 HG1 ARG 2 -5.191 -2.287 -5.649 14 HD2 ARG 2 HD2 ARG 2 -3.519 -0.990 -6.663 15 HD3 ARG 2 HD1 ARG 2 -3.106 -0.890 -4.953 16 HE ARG 2 HE ARG 2 -1.659 -3.027 -5.764 17 HH11 ARG 2 HH21 ARG 2 -2.123 0.158 -7.034 18 HH12 ARG 2 HH22 ARG 2 -0.552 0.248 -7.759 19 HH21 ARG 2 HH11 ARG 2 0.402 -2.919 -6.714 20 HH22 ARG 2 HH12 ARG 2 0.877 -1.495 -7.578 21 H SER 3 HN SER 3 -5.254 -6.248 -5.603 22 HA SER 3 HA SER 3 -7.831 -5.031 -6.151 23 HB2 SER 3 HB2 SER 3 -6.362 -6.119 -7.908 24 HB3 SER 3 HB1 SER 3 -6.783 -7.668 -7.184 25 HG SER 3 HG SER 3 -8.237 -7.229 -8.823 26 H GLU 4 HN GLU 4 -6.571 -7.354 -4.024 27 HA GLU 4 HA GLU 4 -8.945 -8.948 -3.740 28 HB2 GLU 4 HB2 GLU 4 -6.416 -8.696 -2.107 29 HB3 GLU 4 HB1 GLU 4 -7.739 -9.778 -1.664 30 HG2 GLU 4 HG2 GLU 4 -6.506 -9.845 -4.420 31 HG3 GLU 4 HG1 GLU 4 -5.823 -10.770 -3.084 32 H LEU 5 HN LEU 5 -7.718 -5.997 -2.440 33 HA LEU 5 HA LEU 5 -9.395 -5.944 -0.098 34 HB2 LEU 5 HB2 LEU 5 -7.117 -4.675 -0.774 35 HB3 LEU 5 HB1 LEU 5 -8.268 -3.450 -1.265 36 HG LEU 5 HG LEU 5 -7.659 -3.007 1.030 37 HD11 LEU 5 HD11 LEU 5 -9.804 -2.852 1.971 38 HD12 LEU 5 HD12 LEU 5 -10.332 -4.378 1.263 39 HD13 LEU 5 HD13 LEU 5 -10.135 -2.954 0.242 40 HD21 LEU 5 HD21 LEU 5 -7.443 -4.598 2.680 41 HD22 LEU 5 HD22 LEU 5 -7.147 -5.643 1.293 42 HD23 LEU 5 HD23 LEU 5 -8.744 -5.601 2.042 43 H ILE 6 HN ILE 6 -9.275 -4.196 -3.170 44 HA ILE 6 HA ILE 6 -11.650 -2.760 -2.904 45 HB ILE 6 HB ILE 6 -10.339 -3.743 -5.401 46 HG12 ILE 6 HG12 ILE 6 -9.823 -1.172 -3.883 47 HG13 ILE 6 HG11 ILE 6 -8.771 -2.586 -3.807 48 HG21 ILE 6 HG21 ILE 6 -11.310 -1.659 -6.341 49 HG22 ILE 6 HG22 ILE 6 -12.103 -1.370 -4.791 50 HG23 ILE 6 HG23 ILE 6 -12.542 -2.777 -5.758 51 HD11 ILE 6 HD11 ILE 6 -7.909 -1.003 -5.465 52 HD12 ILE 6 HD12 ILE 6 -9.461 -1.009 -6.304 53 HD13 ILE 6 HD13 ILE 6 -8.469 -2.467 -6.271 54 H VAL 7 HN VAL 7 -10.989 -6.010 -3.687 55 HA VAL 7 HA VAL 7 -13.372 -6.641 -5.071 56 HB VAL 7 HB VAL 7 -10.985 -7.964 -4.029 57 HG11 VAL 7 HG11 VAL 7 -12.063 -10.231 -4.096 58 HG12 VAL 7 HG12 VAL 7 -13.624 -9.415 -4.035 59 HG13 VAL 7 HG13 VAL 7 -12.485 -9.246 -2.697 60 HG21 VAL 7 HG21 VAL 7 -11.224 -9.233 -6.120 61 HG22 VAL 7 HG22 VAL 7 -11.390 -7.500 -6.408 62 HG23 VAL 7 HG23 VAL 7 -12.823 -8.528 -6.365 63 H HIS 8 HN HIS 8 -12.256 -7.004 -1.793 64 HA HIS 8 HA HIS 8 -14.689 -8.142 -0.796 65 HB2 HIS 8 HB2 HIS 8 -12.321 -8.342 0.210 66 HB3 HIS 8 HB1 HIS 8 -12.630 -6.749 0.901 67 HD2 HIS 8 HD2 HIS 8 -14.684 -10.182 0.904 68 HE1 HIS 8 HE1 HIS 8 -15.079 -8.299 4.661 69 HE2 HIS 8 HE2 HIS 8 -15.715 -10.344 3.296 70 H GLN 9 HN GLN 9 -13.281 -4.943 -0.902 71 HA GLN 9 HA GLN 9 -15.174 -3.610 0.702 72 HB2 GLN 9 HB2 GLN 9 -12.977 -2.974 -1.153 73 HB3 GLN 9 HB1 GLN 9 -14.208 -1.736 -1.048 74 HG2 GLN 9 HG2 GLN 9 -13.258 -2.903 1.527 75 HG3 GLN 9 HG1 GLN 9 -12.136 -1.868 0.659 76 HE21 GLN 9 HE21 GLN 9 -12.289 0.260 1.354 77 HE22 GLN 9 HE22 GLN 9 -13.722 1.024 1.850 78 H ARG 10 HN ARG 10 -15.076 -4.508 -2.693 79 HA ARG 10 HA ARG 10 -17.297 -2.874 -3.461 80 HB2 ARG 10 HB2 ARG 10 -15.772 -5.106 -4.785 81 HB3 ARG 10 HB1 ARG 10 -17.224 -4.428 -5.521 82 HG2 ARG 10 HG2 ARG 10 -15.159 -2.488 -4.571 83 HG3 ARG 10 HG1 ARG 10 -14.772 -3.428 -6.010 84 HD2 ARG 10 HD2 ARG 10 -15.867 -1.334 -6.650 85 HD3 ARG 10 HD1 ARG 10 -16.900 -2.705 -7.048 86 HE ARG 10 HE ARG 10 -17.373 -1.413 -4.463 87 HH11 ARG 10 HH21 ARG 10 -18.216 -1.807 -7.799 88 HH12 ARG 10 HH22 ARG 10 -19.820 -1.182 -7.608 89 HH21 ARG 10 HH11 ARG 10 -19.473 -0.594 -4.209 90 HH22 ARG 10 HH12 ARG 10 -20.532 -0.497 -5.577 91 H LEU 11 HN LEU 11 -16.864 -6.083 -2.188 92 HA LEU 11 HA LEU 11 -19.435 -7.083 -2.909 93 HB2 LEU 11 HB2 LEU 11 -17.197 -7.944 -1.116 94 HB3 LEU 11 HB1 LEU 11 -18.769 -8.717 -0.948 95 HG LEU 11 HG LEU 11 -17.593 -8.420 -3.694 96 HD11 LEU 11 HD11 LEU 11 -16.550 -10.715 -3.329 97 HD12 LEU 11 HD12 LEU 11 -16.765 -10.442 -1.600 98 HD13 LEU 11 HD13 LEU 11 -15.724 -9.372 -2.539 99 HD21 LEU 11 HD21 LEU 11 -18.971 -10.279 -4.194 100 HD22 LEU 11 HD22 LEU 11 -19.947 -9.329 -3.075 101 HD23 LEU 11 HD23 LEU 11 -19.090 -10.759 -2.500 102 H PHE 12 HN PHE 12 -18.048 -5.450 -0.117 103 HA PHE 12 HA PHE 12 -20.655 -5.519 1.260 104 HB2 PHE 12 HB2 PHE 12 -17.815 -5.140 2.130 105 HB3 PHE 12 HB1 PHE 12 -19.098 -4.418 3.095 106 HD1 PHE 12 HD1 PHE 12 -20.772 -5.813 4.227 107 HD2 PHE 12 HD2 PHE 12 -17.595 -7.560 1.924 108 HE1 PHE 12 HE1 PHE 12 -21.248 -8.023 5.246 109 HE2 PHE 12 HE2 PHE 12 -18.071 -9.770 2.944 110 HZ PHE 12 HZ PHE 12 -19.898 -10.001 4.605 111 HN1 NH2 13 H1 NH2 13 -18.872 -3.459 -0.770 112 HN2 NH2 13 H2 NH2 13 -19.595 -1.992 -0.314 Start of MODEL 5 1 H1 SER 1 HT1 SER 1 0.345 -6.651 -5.984 2 H2 SER 1 HT2 SER 1 0.134 -5.133 -5.254 3 H3 SER 1 HT3 SER 1 -0.814 -5.572 -6.593 4 HA SER 1 HA SER 1 -2.009 -7.175 -5.370 5 HB2 SER 1 HB2 SER 1 -1.381 -7.527 -2.930 6 HB3 SER 1 HB1 SER 1 -0.240 -8.180 -4.101 7 HG SER 1 HG SER 1 0.003 -6.055 -2.337 8 H ARG 2 HN ARG 2 -3.860 -6.109 -5.094 9 HA ARG 2 HA ARG 2 -4.505 -4.500 -2.960 10 HB2 ARG 2 HB2 ARG 2 -4.701 -2.275 -4.310 11 HB3 ARG 2 HB1 ARG 2 -3.149 -2.711 -3.598 12 HG2 ARG 2 HG2 ARG 2 -2.194 -3.232 -5.642 13 HG3 ARG 2 HG1 ARG 2 -3.734 -3.700 -6.361 14 HD2 ARG 2 HD2 ARG 2 -3.151 -0.837 -5.608 15 HD3 ARG 2 HD1 ARG 2 -2.679 -1.495 -7.173 16 HE ARG 2 HE ARG 2 -5.468 -1.906 -6.453 17 HH11 ARG 2 HH21 ARG 2 -3.090 0.067 -8.010 18 HH12 ARG 2 HH22 ARG 2 -4.225 0.847 -9.061 19 HH21 ARG 2 HH11 ARG 2 -6.961 -0.890 -7.827 20 HH22 ARG 2 HH12 ARG 2 -6.417 0.305 -8.957 21 H SER 3 HN SER 3 -5.234 -6.275 -5.462 22 HA SER 3 HA SER 3 -7.783 -5.007 -6.174 23 HB2 SER 3 HB2 SER 3 -6.655 -7.602 -7.227 24 HB3 SER 3 HB1 SER 3 -7.937 -6.623 -7.931 25 HG SER 3 HG SER 3 -6.215 -5.954 -9.030 26 H GLU 4 HN GLU 4 -6.542 -7.235 -3.970 27 HA GLU 4 HA GLU 4 -8.868 -8.925 -3.787 28 HB2 GLU 4 HB2 GLU 4 -6.463 -9.579 -3.186 29 HB3 GLU 4 HB1 GLU 4 -6.707 -8.652 -1.705 30 HG2 GLU 4 HG2 GLU 4 -7.310 -10.869 -1.121 31 HG3 GLU 4 HG1 GLU 4 -8.847 -10.048 -1.388 32 H LEU 5 HN LEU 5 -7.702 -5.992 -2.333 33 HA LEU 5 HA LEU 5 -9.494 -6.002 -0.087 34 HB2 LEU 5 HB2 LEU 5 -7.221 -4.680 -0.650 35 HB3 LEU 5 HB1 LEU 5 -8.380 -3.462 -1.152 36 HG LEU 5 HG LEU 5 -8.595 -4.849 1.528 37 HD11 LEU 5 HD11 LEU 5 -6.407 -3.802 1.470 38 HD12 LEU 5 HD12 LEU 5 -7.485 -2.822 2.463 39 HD13 LEU 5 HD13 LEU 5 -7.097 -2.316 0.818 40 HD21 LEU 5 HD21 LEU 5 -9.651 -2.245 0.379 41 HD22 LEU 5 HD22 LEU 5 -9.852 -2.747 2.059 42 HD23 LEU 5 HD23 LEU 5 -10.597 -3.684 0.763 43 H ILE 6 HN ILE 6 -9.298 -4.213 -3.134 44 HA ILE 6 HA ILE 6 -11.679 -2.794 -2.948 45 HB ILE 6 HB ILE 6 -10.321 -3.835 -5.398 46 HG12 ILE 6 HG12 ILE 6 -9.894 -1.182 -4.008 47 HG13 ILE 6 HG11 ILE 6 -8.836 -2.573 -3.775 48 HG21 ILE 6 HG21 ILE 6 -11.312 -1.792 -6.416 49 HG22 ILE 6 HG22 ILE 6 -12.160 -1.497 -4.898 50 HG23 ILE 6 HG23 ILE 6 -12.526 -2.938 -5.848 51 HD11 ILE 6 HD11 ILE 6 -9.430 -1.246 -6.437 52 HD12 ILE 6 HD12 ILE 6 -8.365 -2.630 -6.193 53 HD13 ILE 6 HD13 ILE 6 -7.941 -1.061 -5.511 54 H VAL 7 HN VAL 7 -11.000 -6.054 -3.668 55 HA VAL 7 HA VAL 7 -13.390 -6.709 -5.040 56 HB VAL 7 HB VAL 7 -10.961 -7.988 -4.085 57 HG11 VAL 7 HG11 VAL 7 -11.971 -10.270 -3.946 58 HG12 VAL 7 HG12 VAL 7 -13.558 -9.509 -3.862 59 HG13 VAL 7 HG13 VAL 7 -12.370 -9.222 -2.588 60 HG21 VAL 7 HG21 VAL 7 -12.943 -8.746 -6.239 61 HG22 VAL 7 HG22 VAL 7 -11.279 -9.315 -6.099 62 HG23 VAL 7 HG23 VAL 7 -11.605 -7.617 -6.446 63 H HIS 8 HN HIS 8 -12.261 -6.996 -1.762 64 HA HIS 8 HA HIS 8 -14.693 -8.145 -0.751 65 HB2 HIS 8 HB2 HIS 8 -12.439 -8.492 0.297 66 HB3 HIS 8 HB1 HIS 8 -12.482 -6.807 0.816 67 HD2 HIS 8 HD2 HIS 8 -14.842 -6.255 2.561 68 HE1 HIS 8 HE1 HIS 8 -15.058 -10.272 3.843 69 HE2 HIS 8 HE2 HIS 8 -15.853 -7.907 4.314 70 H GLN 9 HN GLN 9 -13.300 -4.952 -0.956 71 HA GLN 9 HA GLN 9 -15.179 -3.607 0.682 72 HB2 GLN 9 HB2 GLN 9 -12.965 -2.983 -1.154 73 HB3 GLN 9 HB1 GLN 9 -14.195 -1.740 -1.067 74 HG2 GLN 9 HG2 GLN 9 -13.327 -2.873 1.540 75 HG3 GLN 9 HG1 GLN 9 -12.121 -1.932 0.673 76 HE21 GLN 9 HE21 GLN 9 -15.612 -1.286 0.447 77 HE22 GLN 9 HE22 GLN 9 -15.554 0.211 1.243 78 H ARG 10 HN ARG 10 -15.081 -4.514 -2.709 79 HA ARG 10 HA ARG 10 -17.239 -2.836 -3.528 80 HB2 ARG 10 HB2 ARG 10 -15.800 -5.178 -4.751 81 HB3 ARG 10 HB1 ARG 10 -17.251 -4.520 -5.507 82 HG2 ARG 10 HG2 ARG 10 -15.151 -2.557 -4.695 83 HG3 ARG 10 HG1 ARG 10 -14.784 -3.590 -6.076 84 HD2 ARG 10 HD2 ARG 10 -15.872 -1.500 -6.804 85 HD3 ARG 10 HD1 ARG 10 -16.878 -2.897 -7.167 86 HE ARG 10 HE ARG 10 -18.397 -2.202 -5.503 87 HH11 ARG 10 HH21 ARG 10 -15.553 -0.226 -5.638 88 HH12 ARG 10 HH22 ARG 10 -16.223 1.040 -4.665 89 HH21 ARG 10 HH11 ARG 10 -19.274 -0.544 -4.228 90 HH22 ARG 10 HH12 ARG 10 -18.327 0.861 -3.867 91 H LEU 11 HN LEU 11 -16.919 -6.147 -2.394 92 HA LEU 11 HA LEU 11 -19.665 -6.823 -2.867 93 HB2 LEU 11 HB2 LEU 11 -17.303 -8.131 -1.573 94 HB3 LEU 11 HB1 LEU 11 -18.909 -8.777 -1.275 95 HG LEU 11 HG LEU 11 -18.000 -8.204 -4.089 96 HD11 LEU 11 HD11 LEU 11 -17.531 -10.772 -2.542 97 HD12 LEU 11 HD12 LEU 11 -16.274 -9.639 -3.042 98 HD13 LEU 11 HD13 LEU 11 -17.199 -10.522 -4.257 99 HD21 LEU 11 HD21 LEU 11 -19.569 -10.195 -4.467 100 HD22 LEU 11 HD22 LEU 11 -20.334 -8.708 -3.913 101 HD23 LEU 11 HD23 LEU 11 -20.038 -10.023 -2.777 102 H PHE 12 HN PHE 12 -17.695 -5.837 -0.104 103 HA PHE 12 HA PHE 12 -20.183 -5.374 1.429 104 HB2 PHE 12 HB2 PHE 12 -17.824 -6.988 2.115 105 HB3 PHE 12 HB1 PHE 12 -18.258 -5.818 3.358 106 HD1 PHE 12 HD2 PHE 12 -20.677 -5.756 4.183 107 HD2 PHE 12 HD1 PHE 12 -19.094 -8.964 1.802 108 HE1 PHE 12 HE2 PHE 12 -22.551 -7.214 4.900 109 HE2 PHE 12 HE1 PHE 12 -20.969 -10.421 2.521 110 HZ PHE 12 HZ PHE 12 -22.697 -9.545 4.069 111 HN1 NH2 13 H1 NH2 13 -20.231 -3.096 1.110 112 HN2 NH2 13 H2 NH2 13 -18.990 -2.066 1.639 Start of MODEL 6 1 H1 SER 1 HT1 SER 1 -1.309 -4.574 -8.245 2 H2 SER 1 HT2 SER 1 -2.641 -3.688 -7.671 3 H3 SER 1 HT3 SER 1 -2.885 -5.116 -8.560 4 HA SER 1 HA SER 1 -2.467 -6.469 -6.822 5 HB2 SER 1 HB2 SER 1 -0.671 -4.296 -5.706 6 HB3 SER 1 HB1 SER 1 -0.848 -5.923 -5.055 7 HG SER 1 HG SER 1 0.420 -5.027 -7.379 8 H ARG 2 HN ARG 2 -2.662 -6.085 -4.182 9 HA ARG 2 HA ARG 2 -4.222 -5.609 -2.563 10 HB2 ARG 2 HB2 ARG 2 -4.636 -2.838 -3.527 11 HB3 ARG 2 HB1 ARG 2 -4.174 -3.419 -1.927 12 HG2 ARG 2 HG2 ARG 2 -1.917 -4.057 -3.113 13 HG3 ARG 2 HG1 ARG 2 -2.437 -2.880 -4.320 14 HD2 ARG 2 HD2 ARG 2 -1.737 -2.447 -1.436 15 HD3 ARG 2 HD1 ARG 2 -1.246 -1.521 -2.852 16 HE ARG 2 HE ARG 2 -3.943 -1.124 -2.742 17 HH11 ARG 2 HH21 ARG 2 -1.333 -0.844 -0.487 18 HH12 ARG 2 HH22 ARG 2 -2.066 0.439 0.414 19 HH21 ARG 2 HH11 ARG 2 -4.913 0.559 -1.563 20 HH22 ARG 2 HH12 ARG 2 -4.092 1.234 -0.195 21 H SER 3 HN SER 3 -5.009 -5.995 -5.592 22 HA SER 3 HA SER 3 -7.567 -4.836 -5.908 23 HB2 SER 3 HB2 SER 3 -6.689 -7.464 -7.100 24 HB3 SER 3 HB1 SER 3 -7.859 -6.319 -7.751 25 HG SER 3 HG SER 3 -5.573 -6.326 -8.579 26 H GLU 4 HN GLU 4 -6.446 -7.458 -4.020 27 HA GLU 4 HA GLU 4 -8.872 -8.933 -3.831 28 HB2 GLU 4 HB2 GLU 4 -7.822 -9.985 -1.859 29 HB3 GLU 4 HB1 GLU 4 -6.712 -9.930 -3.229 30 HG2 GLU 4 HG2 GLU 4 -5.791 -7.775 -2.271 31 HG3 GLU 4 HG1 GLU 4 -6.753 -8.088 -0.828 32 H LEU 5 HN LEU 5 -7.746 -6.001 -2.444 33 HA LEU 5 HA LEU 5 -9.514 -6.019 -0.162 34 HB2 LEU 5 HB2 LEU 5 -7.217 -4.717 -0.740 35 HB3 LEU 5 HB1 LEU 5 -8.378 -3.480 -1.188 36 HG LEU 5 HG LEU 5 -8.563 -4.931 1.459 37 HD11 LEU 5 HD11 LEU 5 -7.060 -2.379 0.831 38 HD12 LEU 5 HD12 LEU 5 -6.342 -3.909 1.336 39 HD13 LEU 5 HD13 LEU 5 -7.370 -3.007 2.449 40 HD21 LEU 5 HD21 LEU 5 -9.837 -2.924 2.089 41 HD22 LEU 5 HD22 LEU 5 -10.534 -3.658 0.645 42 HD23 LEU 5 HD23 LEU 5 -9.529 -2.215 0.503 43 H ILE 6 HN ILE 6 -9.278 -4.212 -3.204 44 HA ILE 6 HA ILE 6 -11.653 -2.781 -3.030 45 HB ILE 6 HB ILE 6 -10.256 -3.817 -5.463 46 HG12 ILE 6 HG12 ILE 6 -9.898 -1.162 -4.054 47 HG13 ILE 6 HG11 ILE 6 -8.813 -2.533 -3.833 48 HG21 ILE 6 HG21 ILE 6 -11.249 -1.752 -6.481 49 HG22 ILE 6 HG22 ILE 6 -12.179 -1.543 -4.996 50 HG23 ILE 6 HG23 ILE 6 -12.438 -2.966 -6.007 51 HD11 ILE 6 HD11 ILE 6 -8.432 -0.617 -5.722 52 HD12 ILE 6 HD12 ILE 6 -9.364 -1.789 -6.654 53 HD13 ILE 6 HD13 ILE 6 -7.849 -2.273 -5.888 54 H VAL 7 HN VAL 7 -10.982 -6.040 -3.767 55 HA VAL 7 HA VAL 7 -13.377 -6.670 -5.152 56 HB VAL 7 HB VAL 7 -10.940 -7.960 -4.249 57 HG11 VAL 7 HG11 VAL 7 -12.311 -9.211 -2.732 58 HG12 VAL 7 HG12 VAL 7 -11.935 -10.247 -4.107 59 HG13 VAL 7 HG13 VAL 7 -13.525 -9.495 -3.981 60 HG21 VAL 7 HG21 VAL 7 -11.292 -9.270 -6.266 61 HG22 VAL 7 HG22 VAL 7 -11.635 -7.571 -6.594 62 HG23 VAL 7 HG23 VAL 7 -12.962 -8.712 -6.366 63 H HIS 8 HN HIS 8 -12.236 -7.043 -1.886 64 HA HIS 8 HA HIS 8 -14.665 -8.201 -0.890 65 HB2 HIS 8 HB2 HIS 8 -12.536 -8.665 0.217 66 HB3 HIS 8 HB1 HIS 8 -12.337 -6.951 0.582 67 HD2 HIS 8 HD2 HIS 8 -14.456 -5.935 2.389 68 HE1 HIS 8 HE1 HIS 8 -15.259 -9.768 3.960 69 HE2 HIS 8 HE2 HIS 8 -15.635 -7.279 4.290 70 H GLN 9 HN GLN 9 -13.300 -5.000 -1.084 71 HA GLN 9 HA GLN 9 -15.144 -3.679 0.608 72 HB2 GLN 9 HB2 GLN 9 -12.994 -3.029 -1.292 73 HB3 GLN 9 HB1 GLN 9 -14.227 -1.796 -1.159 74 HG2 GLN 9 HG2 GLN 9 -13.254 -2.950 1.407 75 HG3 GLN 9 HG1 GLN 9 -12.105 -1.965 0.512 76 HE21 GLN 9 HE21 GLN 9 -12.670 0.323 0.140 77 HE22 GLN 9 HE22 GLN 9 -13.861 1.080 1.082 78 H ARG 10 HN ARG 10 -15.153 -4.592 -2.778 79 HA ARG 10 HA ARG 10 -17.304 -2.920 -3.588 80 HB2 ARG 10 HB2 ARG 10 -15.993 -5.377 -4.724 81 HB3 ARG 10 HB1 ARG 10 -17.455 -4.723 -5.460 82 HG2 ARG 10 HG2 ARG 10 -15.223 -2.818 -4.856 83 HG3 ARG 10 HG1 ARG 10 -15.033 -3.904 -6.233 84 HD2 ARG 10 HD2 ARG 10 -17.194 -3.125 -7.142 85 HD3 ARG 10 HD1 ARG 10 -17.371 -2.028 -5.775 86 HE ARG 10 HE ARG 10 -15.553 -1.711 -8.040 87 HH11 ARG 10 HH21 ARG 10 -16.530 -0.754 -4.861 88 HH12 ARG 10 HH22 ARG 10 -15.766 0.797 -4.943 89 HH21 ARG 10 HH11 ARG 10 -14.546 0.322 -8.152 90 HH22 ARG 10 HH12 ARG 10 -14.639 1.406 -6.804 91 H LEU 11 HN LEU 11 -17.047 -6.106 -2.169 92 HA LEU 11 HA LEU 11 -19.807 -6.786 -2.551 93 HB2 LEU 11 HB2 LEU 11 -17.456 -7.986 -1.134 94 HB3 LEU 11 HB1 LEU 11 -19.073 -8.580 -0.782 95 HG LEU 11 HG LEU 11 -18.214 -8.284 -3.646 96 HD11 LEU 11 HD11 LEU 11 -17.452 -10.522 -1.752 97 HD12 LEU 11 HD12 LEU 11 -16.376 -9.539 -2.744 98 HD13 LEU 11 HD13 LEU 11 -17.457 -10.705 -3.505 99 HD21 LEU 11 HD21 LEU 11 -20.552 -8.848 -3.162 100 HD22 LEU 11 HD22 LEU 11 -20.039 -10.195 -2.145 101 HD23 LEU 11 HD23 LEU 11 -19.746 -10.240 -3.883 102 H PHE 12 HN PHE 12 -17.784 -5.659 0.133 103 HA PHE 12 HA PHE 12 -20.055 -5.537 1.945 104 HB2 PHE 12 HB2 PHE 12 -17.107 -4.997 2.168 105 HB3 PHE 12 HB1 PHE 12 -18.209 -4.425 3.416 106 HD1 PHE 12 HD1 PHE 12 -17.488 -7.521 1.421 107 HD2 PHE 12 HD2 PHE 12 -18.727 -5.865 5.187 108 HE1 PHE 12 HE1 PHE 12 -17.549 -9.797 2.403 109 HE2 PHE 12 HE2 PHE 12 -18.790 -8.141 6.168 110 HZ PHE 12 HZ PHE 12 -18.201 -10.108 4.776 111 HN1 NH2 13 H1 NH2 13 -20.916 -3.530 2.802 112 HN2 NH2 13 H2 NH2 13 -20.669 -2.049 2.008 Start of MODEL 7 1 H1 SER 1 HT1 SER 1 -0.807 -5.016 -7.016 2 H2 SER 1 HT2 SER 1 0.306 -4.439 -5.871 3 H3 SER 1 HT3 SER 1 -1.279 -3.827 -5.902 4 HA SER 1 HA SER 1 -1.616 -6.528 -5.635 5 HB2 SER 1 HB2 SER 1 0.871 -6.536 -5.099 6 HB3 SER 1 HB1 SER 1 0.487 -5.569 -3.678 7 HG SER 1 HG SER 1 -0.571 -8.126 -4.330 8 H ARG 2 HN ARG 2 -3.654 -5.679 -5.190 9 HA ARG 2 HA ARG 2 -4.367 -5.275 -2.553 10 HB2 ARG 2 HB2 ARG 2 -5.049 -2.789 -2.794 11 HB3 ARG 2 HB1 ARG 2 -3.365 -3.157 -2.430 12 HG2 ARG 2 HG2 ARG 2 -2.650 -2.683 -4.613 13 HG3 ARG 2 HG1 ARG 2 -4.261 -2.910 -5.292 14 HD2 ARG 2 HD2 ARG 2 -5.022 -0.828 -4.493 15 HD3 ARG 2 HD1 ARG 2 -3.717 -0.698 -3.319 16 HE ARG 2 HE ARG 2 -3.575 -0.045 -6.156 17 HH11 ARG 2 HH21 ARG 2 -1.922 -0.721 -3.192 18 HH12 ARG 2 HH22 ARG 2 -0.457 0.070 -3.668 19 HH21 ARG 2 HH11 ARG 2 -1.656 0.994 -6.787 20 HH22 ARG 2 HH12 ARG 2 -0.306 1.041 -5.704 21 H SER 3 HN SER 3 -5.014 -6.007 -5.535 22 HA SER 3 HA SER 3 -7.600 -4.908 -6.025 23 HB2 SER 3 HB2 SER 3 -6.541 -7.521 -7.104 24 HB3 SER 3 HB1 SER 3 -7.747 -6.463 -7.831 25 HG SER 3 HG SER 3 -6.198 -5.049 -8.371 26 H GLU 4 HN GLU 4 -6.438 -7.367 -3.974 27 HA GLU 4 HA GLU 4 -8.842 -8.921 -3.831 28 HB2 GLU 4 HB2 GLU 4 -6.369 -8.764 -2.107 29 HB3 GLU 4 HB1 GLU 4 -7.726 -9.826 -1.727 30 HG2 GLU 4 HG2 GLU 4 -6.349 -9.844 -4.419 31 HG3 GLU 4 HG1 GLU 4 -5.844 -10.882 -3.088 32 H LEU 5 HN LEU 5 -7.700 -5.998 -2.445 33 HA LEU 5 HA LEU 5 -9.433 -6.015 -0.136 34 HB2 LEU 5 HB2 LEU 5 -7.148 -4.716 -0.717 35 HB3 LEU 5 HB1 LEU 5 -8.293 -3.489 -1.223 36 HG LEU 5 HG LEU 5 -7.749 -3.094 1.104 37 HD11 LEU 5 HD11 LEU 5 -9.931 -2.950 1.972 38 HD12 LEU 5 HD12 LEU 5 -10.442 -4.448 1.194 39 HD13 LEU 5 HD13 LEU 5 -10.191 -2.994 0.229 40 HD21 LEU 5 HD21 LEU 5 -8.898 -5.678 2.049 41 HD22 LEU 5 HD22 LEU 5 -7.578 -4.721 2.716 42 HD23 LEU 5 HD23 LEU 5 -7.293 -5.757 1.321 43 H ILE 6 HN ILE 6 -9.246 -4.222 -3.178 44 HA ILE 6 HA ILE 6 -11.624 -2.791 -2.962 45 HB ILE 6 HB ILE 6 -10.228 -3.777 -5.414 46 HG12 ILE 6 HG12 ILE 6 -9.880 -1.157 -3.936 47 HG13 ILE 6 HG11 ILE 6 -8.776 -2.524 -3.783 48 HG21 ILE 6 HG21 ILE 6 -11.240 -1.705 -6.397 49 HG22 ILE 6 HG22 ILE 6 -12.159 -1.518 -4.903 50 HG23 ILE 6 HG23 ILE 6 -12.422 -2.929 -5.930 51 HD11 ILE 6 HD11 ILE 6 -7.942 -0.904 -5.447 52 HD12 ILE 6 HD12 ILE 6 -9.437 -1.078 -6.366 53 HD13 ILE 6 HD13 ILE 6 -8.335 -2.446 -6.209 54 H VAL 7 HN VAL 7 -10.956 -6.040 -3.750 55 HA VAL 7 HA VAL 7 -13.337 -6.644 -5.160 56 HB VAL 7 HB VAL 7 -10.925 -7.962 -4.222 57 HG11 VAL 7 HG11 VAL 7 -12.343 -9.213 -2.747 58 HG12 VAL 7 HG12 VAL 7 -11.948 -10.240 -4.122 59 HG13 VAL 7 HG13 VAL 7 -13.532 -9.473 -4.025 60 HG21 VAL 7 HG21 VAL 7 -11.231 -9.234 -6.263 61 HG22 VAL 7 HG22 VAL 7 -11.592 -7.537 -6.580 62 HG23 VAL 7 HG23 VAL 7 -12.907 -8.698 -6.385 63 H HIS 8 HN HIS 8 -12.248 -7.031 -1.880 64 HA HIS 8 HA HIS 8 -14.682 -8.197 -0.917 65 HB2 HIS 8 HB2 HIS 8 -12.346 -8.416 0.121 66 HB3 HIS 8 HB1 HIS 8 -12.625 -6.808 0.791 67 HD2 HIS 8 HD2 HIS 8 -14.789 -10.174 0.810 68 HE1 HIS 8 HE1 HIS 8 -15.099 -8.273 4.567 69 HE2 HIS 8 HE2 HIS 8 -15.819 -10.293 3.207 70 H GLN 9 HN GLN 9 -13.302 -4.986 -0.994 71 HA GLN 9 HA GLN 9 -15.199 -3.669 0.612 72 HB2 GLN 9 HB2 GLN 9 -13.008 -3.028 -1.232 73 HB3 GLN 9 HB1 GLN 9 -14.261 -1.807 -1.191 74 HG2 GLN 9 HG2 GLN 9 -13.378 -2.862 1.450 75 HG3 GLN 9 HG1 GLN 9 -12.205 -1.895 0.568 76 HE21 GLN 9 HE21 GLN 9 -13.849 0.020 -0.673 77 HE22 GLN 9 HE22 GLN 9 -14.633 0.945 0.516 78 H ARG 10 HN ARG 10 -15.175 -4.640 -2.752 79 HA ARG 10 HA ARG 10 -17.315 -2.969 -3.605 80 HB2 ARG 10 HB2 ARG 10 -15.994 -5.432 -4.717 81 HB3 ARG 10 HB1 ARG 10 -17.436 -4.763 -5.479 82 HG2 ARG 10 HG2 ARG 10 -15.234 -2.847 -4.831 83 HG3 ARG 10 HG1 ARG 10 -14.955 -3.967 -6.163 84 HD2 ARG 10 HD2 ARG 10 -15.958 -1.927 -7.035 85 HD3 ARG 10 HD1 ARG 10 -17.114 -3.246 -7.181 86 HE ARG 10 HE ARG 10 -18.465 -2.181 -5.603 87 HH11 ARG 10 HH21 ARG 10 -15.309 -0.768 -5.752 88 HH12 ARG 10 HH22 ARG 10 -15.723 0.599 -4.773 89 HH21 ARG 10 HH11 ARG 10 -19.016 -0.391 -4.319 90 HH22 ARG 10 HH12 ARG 10 -17.822 0.813 -3.962 91 H LEU 11 HN LEU 11 -17.084 -6.081 -2.055 92 HA LEU 11 HA LEU 11 -19.809 -6.833 -2.542 93 HB2 LEU 11 HB2 LEU 11 -17.522 -7.909 -0.934 94 HB3 LEU 11 HB1 LEU 11 -19.147 -8.509 -0.635 95 HG LEU 11 HG LEU 11 -18.120 -8.369 -3.457 96 HD11 LEU 11 HD11 LEU 11 -17.571 -10.600 -1.475 97 HD12 LEU 11 HD12 LEU 11 -16.362 -9.541 -2.200 98 HD13 LEU 11 HD13 LEU 11 -17.256 -10.678 -3.209 99 HD21 LEU 11 HD21 LEU 11 -20.053 -10.171 -1.957 100 HD22 LEU 11 HD22 LEU 11 -19.620 -10.372 -3.655 101 HD23 LEU 11 HD23 LEU 11 -20.475 -8.923 -3.130 102 H PHE 12 HN PHE 12 -17.945 -5.558 0.193 103 HA PHE 12 HA PHE 12 -20.407 -5.215 1.755 104 HB2 PHE 12 HB2 PHE 12 -17.473 -5.196 2.367 105 HB3 PHE 12 HB1 PHE 12 -18.574 -4.339 3.443 106 HD1 PHE 12 HD2 PHE 12 -20.470 -5.577 4.534 107 HD2 PHE 12 HD1 PHE 12 -17.386 -7.587 2.319 108 HE1 PHE 12 HE2 PHE 12 -21.116 -7.728 5.587 109 HE2 PHE 12 HE1 PHE 12 -18.032 -9.737 3.372 110 HZ PHE 12 HZ PHE 12 -19.897 -9.808 5.005 111 HN1 NH2 13 H1 NH2 13 -17.540 -3.062 1.373 112 HN2 NH2 13 H2 NH2 13 -18.456 -1.655 1.119 Start of MODEL 8 1 H1 SER 1 HT1 SER 1 0.411 -7.062 -4.274 2 H2 SER 1 HT2 SER 1 0.064 -5.401 -4.205 3 H3 SER 1 HT3 SER 1 0.472 -6.125 -5.686 4 HA SER 1 HA SER 1 -1.643 -6.548 -6.098 5 HB2 SER 1 HB2 SER 1 -2.858 -8.118 -4.591 6 HB3 SER 1 HB1 SER 1 -1.241 -8.688 -4.989 7 HG SER 1 HG SER 1 -0.667 -8.440 -2.970 8 H ARG 2 HN ARG 2 -3.953 -6.178 -5.276 9 HA ARG 2 HA ARG 2 -4.586 -4.702 -3.033 10 HB2 ARG 2 HB2 ARG 2 -4.870 -2.421 -4.197 11 HB3 ARG 2 HB1 ARG 2 -3.247 -2.873 -3.679 12 HG2 ARG 2 HG2 ARG 2 -2.549 -3.381 -5.865 13 HG3 ARG 2 HG1 ARG 2 -4.204 -3.559 -6.452 14 HD2 ARG 2 HD2 ARG 2 -2.812 -1.364 -6.984 15 HD3 ARG 2 HD1 ARG 2 -4.535 -1.274 -6.632 16 HE ARG 2 HE ARG 2 -2.940 -1.060 -4.255 17 HH11 ARG 2 HH21 ARG 2 -4.138 0.616 -7.035 18 HH12 ARG 2 HH22 ARG 2 -4.092 2.177 -6.286 19 HH21 ARG 2 HH11 ARG 2 -2.877 0.984 -3.265 20 HH22 ARG 2 HH12 ARG 2 -3.379 2.385 -4.151 21 H SER 3 HN SER 3 -5.332 -6.382 -5.593 22 HA SER 3 HA SER 3 -7.896 -5.153 -6.262 23 HB2 SER 3 HB2 SER 3 -8.107 -7.072 -7.831 24 HB3 SER 3 HB1 SER 3 -6.632 -6.145 -8.086 25 HG SER 3 HG SER 3 -6.728 -8.666 -7.755 26 H GLU 4 HN GLU 4 -6.638 -7.374 -4.035 27 HA GLU 4 HA GLU 4 -9.022 -8.965 -3.731 28 HB2 GLU 4 HB2 GLU 4 -7.849 -9.957 -1.819 29 HB3 GLU 4 HB1 GLU 4 -6.798 -9.906 -3.234 30 HG2 GLU 4 HG2 GLU 4 -5.905 -7.696 -2.345 31 HG3 GLU 4 HG1 GLU 4 -6.772 -8.044 -0.849 32 H LEU 5 HN LEU 5 -7.715 -6.034 -2.439 33 HA LEU 5 HA LEU 5 -9.374 -5.938 -0.088 34 HB2 LEU 5 HB2 LEU 5 -7.087 -4.706 -0.806 35 HB3 LEU 5 HB1 LEU 5 -8.229 -3.467 -1.285 36 HG LEU 5 HG LEU 5 -7.566 -3.031 1.003 37 HD11 LEU 5 HD11 LEU 5 -9.695 -2.810 1.967 38 HD12 LEU 5 HD12 LEU 5 -10.274 -4.324 1.273 39 HD13 LEU 5 HD13 LEU 5 -10.050 -2.910 0.243 40 HD21 LEU 5 HD21 LEU 5 -7.358 -4.623 2.648 41 HD22 LEU 5 HD22 LEU 5 -7.144 -5.692 1.263 42 HD23 LEU 5 HD23 LEU 5 -8.716 -5.577 2.054 43 H ILE 6 HN ILE 6 -9.277 -4.251 -3.192 44 HA ILE 6 HA ILE 6 -11.608 -2.747 -2.918 45 HB ILE 6 HB ILE 6 -10.349 -3.832 -5.400 46 HG12 ILE 6 HG12 ILE 6 -9.835 -1.191 -4.012 47 HG13 ILE 6 HG11 ILE 6 -8.783 -2.598 -3.851 48 HG21 ILE 6 HG21 ILE 6 -12.518 -2.910 -5.854 49 HG22 ILE 6 HG22 ILE 6 -11.319 -1.724 -6.370 50 HG23 ILE 6 HG23 ILE 6 -12.181 -1.504 -4.846 51 HD11 ILE 6 HD11 ILE 6 -7.883 -1.161 -5.590 52 HD12 ILE 6 HD12 ILE 6 -9.443 -1.117 -6.412 53 HD13 ILE 6 HD13 ILE 6 -8.523 -2.620 -6.345 54 H VAL 7 HN VAL 7 -11.057 -6.034 -3.642 55 HA VAL 7 HA VAL 7 -13.502 -6.608 -4.948 56 HB VAL 7 HB VAL 7 -11.107 -7.979 -4.021 57 HG11 VAL 7 HG11 VAL 7 -12.221 -10.219 -3.919 58 HG12 VAL 7 HG12 VAL 7 -13.768 -9.382 -3.804 59 HG13 VAL 7 HG13 VAL 7 -12.553 -9.176 -2.539 60 HG21 VAL 7 HG21 VAL 7 -13.088 -8.764 -6.157 61 HG22 VAL 7 HG22 VAL 7 -11.374 -9.170 -6.070 62 HG23 VAL 7 HG23 VAL 7 -11.872 -7.508 -6.386 63 H HIS 8 HN HIS 8 -12.301 -6.952 -1.698 64 HA HIS 8 HA HIS 8 -14.731 -8.014 -0.610 65 HB2 HIS 8 HB2 HIS 8 -12.141 -7.028 0.514 66 HB3 HIS 8 HB1 HIS 8 -13.521 -7.183 1.599 67 HD2 HIS 8 HD2 HIS 8 -13.743 -9.733 2.612 68 HE1 HIS 8 HE1 HIS 8 -11.685 -11.790 -0.447 69 HE2 HIS 8 HE2 HIS 8 -12.863 -12.049 1.788 70 H GLN 9 HN GLN 9 -13.288 -4.845 -0.880 71 HA GLN 9 HA GLN 9 -15.107 -3.441 0.762 72 HB2 GLN 9 HB2 GLN 9 -12.930 -2.894 -1.134 73 HB3 GLN 9 HB1 GLN 9 -14.138 -1.630 -1.066 74 HG2 GLN 9 HG2 GLN 9 -13.241 -2.702 1.558 75 HG3 GLN 9 HG1 GLN 9 -12.043 -1.796 0.647 76 HE21 GLN 9 HE21 GLN 9 -14.459 -1.391 2.922 77 HE22 GLN 9 HE22 GLN 9 -14.826 0.240 2.636 78 H ARG 10 HN ARG 10 -15.139 -4.401 -2.623 79 HA ARG 10 HA ARG 10 -17.398 -2.733 -3.271 80 HB2 ARG 10 HB2 ARG 10 -15.923 -4.882 -4.796 81 HB3 ARG 10 HB1 ARG 10 -17.313 -4.014 -5.449 82 HG2 ARG 10 HG2 ARG 10 -15.044 -2.420 -4.298 83 HG3 ARG 10 HG1 ARG 10 -14.843 -3.141 -5.894 84 HD2 ARG 10 HD2 ARG 10 -17.301 -1.531 -5.217 85 HD3 ARG 10 HD1 ARG 10 -15.823 -0.749 -5.766 86 HE ARG 10 HE ARG 10 -16.530 -2.879 -7.520 87 HH11 ARG 10 HH21 ARG 10 -17.391 0.330 -6.550 88 HH12 ARG 10 HH22 ARG 10 -18.076 0.759 -8.082 89 HH21 ARG 10 HH11 ARG 10 -17.427 -2.323 -9.533 90 HH22 ARG 10 HH12 ARG 10 -18.095 -0.744 -9.771 91 H LEU 11 HN LEU 11 -16.793 -6.212 -2.862 92 HA LEU 11 HA LEU 11 -19.572 -6.879 -3.152 93 HB2 LEU 11 HB2 LEU 11 -17.039 -8.369 -2.575 94 HB3 LEU 11 HB1 LEU 11 -18.586 -9.146 -2.279 95 HG LEU 11 HG LEU 11 -18.058 -7.783 -4.911 96 HD11 LEU 11 HD11 LEU 11 -17.251 -9.930 -5.807 97 HD12 LEU 11 HD12 LEU 11 -17.332 -10.640 -4.196 98 HD13 LEU 11 HD13 LEU 11 -16.181 -9.347 -4.533 99 HD21 LEU 11 HD21 LEU 11 -19.625 -9.672 -5.638 100 HD22 LEU 11 HD22 LEU 11 -20.340 -8.445 -4.595 101 HD23 LEU 11 HD23 LEU 11 -19.868 -10.006 -3.924 102 H PHE 12 HN PHE 12 -17.210 -6.763 -0.508 103 HA PHE 12 HA PHE 12 -17.495 -7.011 1.781 104 HB2 PHE 12 HB2 PHE 12 -18.055 -4.640 1.301 105 HB3 PHE 12 HB1 PHE 12 -19.752 -5.095 1.154 106 HD1 PHE 12 HD2 PHE 12 -16.854 -5.046 3.495 107 HD2 PHE 12 HD1 PHE 12 -21.113 -5.417 3.079 108 HE1 PHE 12 HE2 PHE 12 -17.107 -4.891 5.957 109 HE2 PHE 12 HE1 PHE 12 -21.367 -5.261 5.542 110 HZ PHE 12 HZ PHE 12 -19.364 -4.999 6.981 111 HN1 NH2 13 H1 NH2 13 -18.271 -9.292 1.763 112 HN2 NH2 13 H2 NH2 13 -19.899 -9.625 2.110 Start of MODEL 9 1 H1 SER 1 HT1 SER 1 -0.036 -5.017 -6.886 2 H2 SER 1 HT2 SER 1 -1.635 -4.445 -6.932 3 H3 SER 1 HT3 SER 1 -1.224 -5.889 -7.728 4 HA SER 1 HA SER 1 -1.892 -6.962 -5.919 5 HB2 SER 1 HB2 SER 1 -0.262 -6.828 -3.971 6 HB3 SER 1 HB1 SER 1 0.462 -7.211 -5.531 7 HG SER 1 HG SER 1 0.216 -4.546 -4.638 8 H ARG 2 HN ARG 2 -3.872 -5.808 -5.661 9 HA ARG 2 HA ARG 2 -4.382 -4.835 -3.119 10 HB2 ARG 2 HB2 ARG 2 -4.903 -2.420 -3.761 11 HB3 ARG 2 HB1 ARG 2 -3.198 -2.827 -3.573 12 HG2 ARG 2 HG2 ARG 2 -2.947 -3.082 -5.985 13 HG3 ARG 2 HG1 ARG 2 -4.674 -2.816 -6.221 14 HD2 ARG 2 HD2 ARG 2 -2.995 -0.751 -4.811 15 HD3 ARG 2 HD1 ARG 2 -3.037 -0.815 -6.569 16 HE ARG 2 HE ARG 2 -5.324 -0.197 -6.511 17 HH11 ARG 2 HH21 ARG 2 -3.916 -0.550 -3.363 18 HH12 ARG 2 HH22 ARG 2 -5.198 0.281 -2.550 19 HH21 ARG 2 HH11 ARG 2 -7.002 0.890 -5.445 20 HH22 ARG 2 HH12 ARG 2 -6.943 1.095 -3.726 21 H SER 3 HN SER 3 -5.260 -6.103 -5.858 22 HA SER 3 HA SER 3 -7.899 -4.956 -6.213 23 HB2 SER 3 HB2 SER 3 -6.525 -5.922 -8.095 24 HB3 SER 3 HB1 SER 3 -6.802 -7.513 -7.394 25 HG SER 3 HG SER 3 -8.356 -6.975 -8.994 26 H GLU 4 HN GLU 4 -6.515 -7.152 -4.090 27 HA GLU 4 HA GLU 4 -8.770 -8.924 -3.817 28 HB2 GLU 4 HB2 GLU 4 -6.330 -9.501 -3.313 29 HB3 GLU 4 HB1 GLU 4 -6.530 -8.564 -1.832 30 HG2 GLU 4 HG2 GLU 4 -8.367 -9.998 -1.120 31 HG3 GLU 4 HG1 GLU 4 -8.300 -10.889 -2.640 32 H LEU 5 HN LEU 5 -7.607 -5.987 -2.326 33 HA LEU 5 HA LEU 5 -9.364 -6.074 -0.058 34 HB2 LEU 5 HB2 LEU 5 -7.120 -4.705 -0.636 35 HB3 LEU 5 HB1 LEU 5 -8.310 -3.492 -1.076 36 HG LEU 5 HG LEU 5 -8.464 -4.954 1.566 37 HD11 LEU 5 HD11 LEU 5 -6.910 -2.460 0.860 38 HD12 LEU 5 HD12 LEU 5 -6.288 -3.944 1.579 39 HD13 LEU 5 HD13 LEU 5 -7.354 -2.894 2.511 40 HD21 LEU 5 HD21 LEU 5 -9.498 -2.286 0.552 41 HD22 LEU 5 HD22 LEU 5 -9.720 -2.897 2.191 42 HD23 LEU 5 HD23 LEU 5 -10.465 -3.735 0.829 43 H ILE 6 HN ILE 6 -9.250 -4.223 -3.071 44 HA ILE 6 HA ILE 6 -11.647 -2.839 -2.811 45 HB ILE 6 HB ILE 6 -10.319 -3.813 -5.302 46 HG12 ILE 6 HG12 ILE 6 -9.898 -1.195 -3.842 47 HG13 ILE 6 HG11 ILE 6 -8.808 -2.574 -3.701 48 HG21 ILE 6 HG21 ILE 6 -12.214 -1.547 -4.708 49 HG22 ILE 6 HG22 ILE 6 -12.515 -2.942 -5.744 50 HG23 ILE 6 HG23 ILE 6 -11.343 -1.718 -6.231 51 HD11 ILE 6 HD11 ILE 6 -9.491 -1.082 -6.251 52 HD12 ILE 6 HD12 ILE 6 -8.485 -2.529 -6.174 53 HD13 ILE 6 HD13 ILE 6 -7.950 -1.039 -5.396 54 H VAL 7 HN VAL 7 -10.942 -6.077 -3.574 55 HA VAL 7 HA VAL 7 -13.304 -6.760 -4.966 56 HB VAL 7 HB VAL 7 -10.886 -8.007 -3.973 57 HG11 VAL 7 HG11 VAL 7 -12.288 -9.202 -2.428 58 HG12 VAL 7 HG12 VAL 7 -11.865 -10.291 -3.746 59 HG13 VAL 7 HG13 VAL 7 -13.465 -9.555 -3.695 60 HG21 VAL 7 HG21 VAL 7 -12.852 -8.945 -6.066 61 HG22 VAL 7 HG22 VAL 7 -11.134 -9.335 -5.956 62 HG23 VAL 7 HG23 VAL 7 -11.643 -7.692 -6.349 63 H HIS 8 HN HIS 8 -12.256 -6.986 -1.664 64 HA HIS 8 HA HIS 8 -14.691 -8.149 -0.682 65 HB2 HIS 8 HB2 HIS 8 -12.612 -8.550 0.510 66 HB3 HIS 8 HB1 HIS 8 -12.395 -6.819 0.768 67 HD2 HIS 8 HD2 HIS 8 -15.829 -8.692 1.422 68 HE1 HIS 8 HE1 HIS 8 -14.409 -7.132 5.078 69 HE2 HIS 8 HE2 HIS 8 -16.352 -8.317 3.952 70 H GLN 9 HN GLN 9 -13.344 -4.935 -0.902 71 HA GLN 9 HA GLN 9 -15.295 -3.594 0.651 72 HB2 GLN 9 HB2 GLN 9 -13.032 -2.969 -1.123 73 HB3 GLN 9 HB1 GLN 9 -14.276 -1.740 -1.095 74 HG2 GLN 9 HG2 GLN 9 -13.470 -2.832 1.553 75 HG3 GLN 9 HG1 GLN 9 -12.262 -1.872 0.712 76 HE21 GLN 9 HE21 GLN 9 -12.393 0.081 1.917 77 HE22 GLN 9 HE22 GLN 9 -13.814 1.000 2.052 78 H ARG 10 HN ARG 10 -15.082 -4.545 -2.724 79 HA ARG 10 HA ARG 10 -17.236 -2.909 -3.634 80 HB2 ARG 10 HB2 ARG 10 -15.758 -5.268 -4.781 81 HB3 ARG 10 HB1 ARG 10 -17.163 -4.584 -5.599 82 HG2 ARG 10 HG2 ARG 10 -15.008 -2.708 -4.691 83 HG3 ARG 10 HG1 ARG 10 -14.703 -3.695 -6.120 84 HD2 ARG 10 HD2 ARG 10 -16.800 -2.863 -7.134 85 HD3 ARG 10 HD1 ARG 10 -17.084 -1.861 -5.714 86 HE ARG 10 HE ARG 10 -14.635 -1.038 -6.493 87 HH11 ARG 10 HH21 ARG 10 -17.594 -1.600 -8.198 88 HH12 ARG 10 HH22 ARG 10 -17.290 -0.394 -9.404 89 HH21 ARG 10 HH11 ARG 10 -14.228 0.544 -8.070 90 HH22 ARG 10 HH12 ARG 10 -15.384 0.819 -9.331 91 H LEU 11 HN LEU 11 -16.962 -6.052 -2.169 92 HA LEU 11 HA LEU 11 -19.548 -7.000 -2.906 93 HB2 LEU 11 HB2 LEU 11 -17.392 -7.830 -1.006 94 HB3 LEU 11 HB1 LEU 11 -18.997 -8.523 -0.815 95 HG LEU 11 HG LEU 11 -17.749 -8.467 -3.546 96 HD11 LEU 11 HD11 LEU 11 -17.131 -10.449 -1.338 97 HD12 LEU 11 HD12 LEU 11 -15.980 -9.426 -2.197 98 HD13 LEU 11 HD13 LEU 11 -16.794 -10.741 -3.045 99 HD21 LEU 11 HD21 LEU 11 -19.608 -10.378 -2.091 100 HD22 LEU 11 HD22 LEU 11 -19.082 -10.557 -3.765 101 HD23 LEU 11 HD23 LEU 11 -20.088 -9.186 -3.299 102 H PHE 12 HN PHE 12 -18.203 -5.182 -0.222 103 HA PHE 12 HA PHE 12 -20.670 -5.282 1.311 104 HB2 PHE 12 HB2 PHE 12 -17.951 -4.077 1.689 105 HB3 PHE 12 HB1 PHE 12 -19.297 -3.482 2.658 106 HD1 PHE 12 HD1 PHE 12 -18.170 -6.851 1.426 107 HD2 PHE 12 HD2 PHE 12 -19.401 -4.455 4.773 108 HE1 PHE 12 HE1 PHE 12 -17.967 -8.823 2.914 109 HE2 PHE 12 HE2 PHE 12 -19.198 -6.430 6.260 110 HZ PHE 12 HZ PHE 12 -18.481 -8.614 5.331 111 HN1 NH2 13 H1 NH2 13 -18.781 -2.579 -0.176 112 HN2 NH2 13 H2 NH2 13 -20.141 -1.598 -0.444 Start of MODEL 10 1 H1 SER 1 HT1 SER 1 -0.007 -4.295 -6.401 2 H2 SER 1 HT2 SER 1 -0.738 -3.184 -5.342 3 H3 SER 1 HT3 SER 1 -1.656 -3.928 -6.563 4 HA SER 1 HA SER 1 -1.603 -6.009 -5.515 5 HB2 SER 1 HB2 SER 1 0.861 -5.700 -4.888 6 HB3 SER 1 HB1 SER 1 0.286 -4.858 -3.452 7 HG SER 1 HG SER 1 0.637 -7.167 -3.204 8 H ARG 2 HN ARG 2 -3.736 -5.406 -5.134 9 HA ARG 2 HA ARG 2 -4.584 -5.105 -2.528 10 HB2 ARG 2 HB2 ARG 2 -5.519 -2.708 -2.760 11 HB3 ARG 2 HB1 ARG 2 -3.812 -2.891 -2.359 12 HG2 ARG 2 HG2 ARG 2 -3.104 -2.306 -4.514 13 HG3 ARG 2 HG1 ARG 2 -4.658 -2.718 -5.242 14 HD2 ARG 2 HD2 ARG 2 -3.982 -0.182 -4.834 15 HD3 ARG 2 HD1 ARG 2 -5.643 -0.722 -4.608 16 HE ARG 2 HE ARG 2 -4.066 -0.937 -2.206 17 HH11 ARG 2 HH21 ARG 2 -5.915 1.160 -4.245 18 HH12 ARG 2 HH22 ARG 2 -6.336 2.255 -2.971 19 HH21 ARG 2 HH11 ARG 2 -4.614 0.494 -0.529 20 HH22 ARG 2 HH12 ARG 2 -5.599 1.878 -0.867 21 H SER 3 HN SER 3 -5.037 -5.848 -5.549 22 HA SER 3 HA SER 3 -7.671 -5.016 -6.181 23 HB2 SER 3 HB2 SER 3 -5.962 -6.033 -7.770 24 HB3 SER 3 HB1 SER 3 -6.382 -7.596 -7.077 25 HG SER 3 HG SER 3 -8.042 -7.568 -8.349 26 H GLU 4 HN GLU 4 -6.487 -7.186 -3.875 27 HA GLU 4 HA GLU 4 -8.815 -8.896 -3.797 28 HB2 GLU 4 HB2 GLU 4 -6.463 -8.621 -1.914 29 HB3 GLU 4 HB1 GLU 4 -7.726 -9.845 -1.775 30 HG2 GLU 4 HG2 GLU 4 -7.157 -10.557 -4.139 31 HG3 GLU 4 HG1 GLU 4 -5.757 -9.488 -4.047 32 H LEU 5 HN LEU 5 -7.682 -5.976 -2.311 33 HA LEU 5 HA LEU 5 -9.508 -6.005 -0.090 34 HB2 LEU 5 HB2 LEU 5 -7.218 -4.683 -0.612 35 HB3 LEU 5 HB1 LEU 5 -8.376 -3.456 -1.094 36 HG LEU 5 HG LEU 5 -8.546 -4.906 1.559 37 HD11 LEU 5 HD11 LEU 5 -6.412 -3.700 1.427 38 HD12 LEU 5 HD12 LEU 5 -7.517 -2.895 2.541 39 HD13 LEU 5 HD13 LEU 5 -7.261 -2.239 0.924 40 HD21 LEU 5 HD21 LEU 5 -9.778 -2.372 0.434 41 HD22 LEU 5 HD22 LEU 5 -9.909 -2.865 2.121 42 HD23 LEU 5 HD23 LEU 5 -10.623 -3.862 0.852 43 H ILE 6 HN ILE 6 -9.248 -4.198 -3.123 44 HA ILE 6 HA ILE 6 -11.627 -2.770 -2.969 45 HB ILE 6 HB ILE 6 -10.200 -3.788 -5.392 46 HG12 ILE 6 HG12 ILE 6 -9.858 -1.153 -3.942 47 HG13 ILE 6 HG11 ILE 6 -8.764 -2.523 -3.756 48 HG21 ILE 6 HG21 ILE 6 -12.116 -1.505 -4.935 49 HG22 ILE 6 HG22 ILE 6 -12.390 -2.933 -5.932 50 HG23 ILE 6 HG23 ILE 6 -11.191 -1.734 -6.418 51 HD11 ILE 6 HD11 ILE 6 -7.860 -0.982 -5.425 52 HD12 ILE 6 HD12 ILE 6 -9.367 -1.052 -6.338 53 HD13 ILE 6 HD13 ILE 6 -8.345 -2.484 -6.210 54 H VAL 7 HN VAL 7 -10.941 -6.025 -3.729 55 HA VAL 7 HA VAL 7 -13.342 -6.633 -5.123 56 HB VAL 7 HB VAL 7 -10.897 -7.942 -4.237 57 HG11 VAL 7 HG11 VAL 7 -12.308 -9.265 -2.823 58 HG12 VAL 7 HG12 VAL 7 -11.901 -10.232 -4.239 59 HG13 VAL 7 HG13 VAL 7 -13.491 -9.478 -4.116 60 HG21 VAL 7 HG21 VAL 7 -12.871 -8.532 -6.450 61 HG22 VAL 7 HG22 VAL 7 -11.234 -9.179 -6.324 62 HG23 VAL 7 HG23 VAL 7 -11.483 -7.451 -6.573 63 H HIS 8 HN HIS 8 -12.172 -7.046 -1.870 64 HA HIS 8 HA HIS 8 -14.578 -8.275 -0.891 65 HB2 HIS 8 HB2 HIS 8 -12.250 -8.564 0.098 66 HB3 HIS 8 HB1 HIS 8 -12.441 -6.946 0.776 67 HD2 HIS 8 HD2 HIS 8 -14.443 -10.391 0.998 68 HE1 HIS 8 HE1 HIS 8 -15.041 -8.194 4.554 69 HE2 HIS 8 HE2 HIS 8 -15.536 -10.386 3.370 70 H GLN 9 HN GLN 9 -13.353 -5.062 -1.217 71 HA GLN 9 HA GLN 9 -15.165 -3.779 0.576 72 HB2 GLN 9 HB2 GLN 9 -13.043 -3.087 -1.348 73 HB3 GLN 9 HB1 GLN 9 -14.270 -1.860 -1.144 74 HG2 GLN 9 HG2 GLN 9 -13.245 -3.091 1.361 75 HG3 GLN 9 HG1 GLN 9 -12.102 -2.099 0.467 76 HE21 GLN 9 HE21 GLN 9 -13.781 -1.660 3.072 77 HE22 GLN 9 HE22 GLN 9 -14.461 -0.124 2.831 78 H ARG 10 HN ARG 10 -15.176 -4.629 -2.831 79 HA ARG 10 HA ARG 10 -17.326 -2.932 -3.583 80 HB2 ARG 10 HB2 ARG 10 -17.199 -3.938 -5.684 81 HB3 ARG 10 HB1 ARG 10 -15.562 -4.142 -5.072 82 HG2 ARG 10 HG2 ARG 10 -15.871 -6.329 -5.641 83 HG3 ARG 10 HG1 ARG 10 -16.748 -6.421 -4.118 84 HD2 ARG 10 HD2 ARG 10 -18.857 -5.912 -5.311 85 HD3 ARG 10 HD1 ARG 10 -17.970 -5.839 -6.830 86 HE ARG 10 HE ARG 10 -17.429 -8.324 -5.648 87 HH11 ARG 10 HH21 ARG 10 -20.075 -6.518 -6.956 88 HH12 ARG 10 HH22 ARG 10 -20.950 -7.917 -7.483 89 HH21 ARG 10 HH11 ARG 10 -18.570 -10.163 -6.335 90 HH22 ARG 10 HH12 ARG 10 -20.097 -9.982 -7.131 91 H LEU 11 HN LEU 11 -17.116 -5.961 -1.973 92 HA LEU 11 HA LEU 11 -19.788 -6.829 -2.552 93 HB2 LEU 11 HB2 LEU 11 -17.554 -7.736 -0.774 94 HB3 LEU 11 HB1 LEU 11 -19.173 -8.371 -0.517 95 HG LEU 11 HG LEU 11 -18.027 -8.356 -3.295 96 HD11 LEU 11 HD11 LEU 11 -16.254 -9.410 -2.059 97 HD12 LEU 11 HD12 LEU 11 -17.197 -10.703 -2.801 98 HD13 LEU 11 HD13 LEU 11 -17.400 -10.334 -1.088 99 HD21 LEU 11 HD21 LEU 11 -19.454 -10.396 -3.460 100 HD22 LEU 11 HD22 LEU 11 -20.384 -8.975 -2.987 101 HD23 LEU 11 HD23 LEU 11 -19.930 -10.176 -1.777 102 H PHE 12 HN PHE 12 -18.124 -5.240 0.137 103 HA PHE 12 HA PHE 12 -20.515 -5.117 1.761 104 HB2 PHE 12 HB2 PHE 12 -17.688 -4.136 2.029 105 HB3 PHE 12 HB1 PHE 12 -18.938 -3.529 3.112 106 HD1 PHE 12 HD1 PHE 12 -17.567 -6.738 1.744 107 HD2 PHE 12 HD2 PHE 12 -19.506 -4.760 5.028 108 HE1 PHE 12 HE1 PHE 12 -17.403 -8.813 3.092 109 HE2 PHE 12 HE2 PHE 12 -19.341 -6.835 6.376 110 HZ PHE 12 HZ PHE 12 -18.289 -8.862 5.408 111 HN1 NH2 13 H1 NH2 13 -18.921 -3.013 -0.576 112 HN2 NH2 13 H2 NH2 13 -19.995 -1.710 -0.400
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