NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type |
5431 | 1hff | 4914 | cing | 1-original | 1 | MR format | nomenclature mapping |
Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 H1 LEU 1 H1 LEU 1 -2.476 1.493 6.103 2 H2 LEU 1 H2 LEU 1 -4.122 1.780 6.390 3 H3 LEU 1 H3 LEU 1 -3.286 0.633 7.323 4 HA LEU 1 HA LEU 1 -3.179 -0.906 5.617 5 1HB LEU 1 1HB LEU 1 -5.787 0.603 5.251 6 2HB LEU 1 2HB LEU 1 -5.493 -1.069 4.770 7 HG LEU 1 HG LEU 1 -4.724 -1.256 7.330 8 1HD1 LEU 1 1HD1 LEU 1 -6.447 1.183 7.127 9 2HD1 LEU 1 2HD1 LEU 1 -6.659 0.125 8.522 10 3HD1 LEU 1 3HD1 LEU 1 -5.087 0.859 8.202 11 1HD2 LEU 1 1HD2 LEU 1 -7.302 -1.608 5.908 12 2HD2 LEU 1 2HD2 LEU 1 -6.379 -2.764 6.869 13 3HD2 LEU 1 3HD2 LEU 1 -7.417 -1.582 7.668 14 H GLY 2 H GLY 2 -1.941 -0.912 3.845 15 1HA GLY 2 1HA GLY 2 -1.179 0.915 2.091 16 2HA GLY 2 2HA GLY 2 -2.812 0.619 1.502 17 H ALA 3 H ALA 3 0.366 -0.245 1.172 18 HA ALA 3 HA ALA 3 -0.301 -2.935 0.135 19 1HB ALA 3 1HB ALA 3 0.838 -2.555 -1.872 20 2HB ALA 3 2HB ALA 3 1.724 -1.176 -1.220 21 3HB ALA 3 3HB ALA 3 0.011 -1.020 -1.608 22 H SER 4 H SER 4 2.208 -3.680 -0.704 23 HA SER 4 HA SER 4 3.446 -4.482 1.700 24 1HB SER 4 1HB SER 4 5.398 -5.013 0.022 25 2HB SER 4 2HB SER 4 3.902 -5.938 -0.053 26 HG SER 4 HG SER 4 5.012 -4.324 -1.897 27 H TRP 5 H TRP 5 4.956 -3.601 2.906 28 HA TRP 5 HA TRP 5 5.999 -0.983 2.088 29 1HB TRP 5 1HB TRP 5 4.813 -1.684 4.399 30 2HB TRP 5 2HB TRP 5 6.495 -2.003 4.822 31 HD1 TRP 5 HD1 TRP 5 4.503 0.822 3.083 32 HE1 TRP 5 HE1 TRP 5 5.513 3.084 3.827 33 HE3 TRP 5 HE3 TRP 5 8.274 -0.856 6.047 34 HZ2 TRP 5 HZ2 TRP 5 7.662 4.040 5.480 35 HZ3 TRP 5 HZ3 TRP 5 9.784 0.731 7.209 36 HH2 TRP 5 HH2 TRP 5 9.485 3.176 6.925 37 H HIS 6 H HIS 6 8.004 -0.711 1.509 38 HA HIS 6 HA HIS 6 9.990 -2.817 2.123 39 1HB HIS 6 1HB HIS 6 9.188 -1.605 -0.376 40 2HB HIS 6 2HB HIS 6 10.898 -1.305 -0.084 41 HD1 HIS 6 HD1 HIS 6 12.110 -3.055 -1.406 42 HD2 HIS 6 HD2 HIS 6 8.870 -4.659 0.670 43 HE1 HIS 6 HE1 HIS 6 12.197 -5.560 -1.767 44 H ARG 7 H ARG 7 9.183 0.488 2.475 45 HA ARG 7 HA ARG 7 10.192 2.072 3.835 46 1HB ARG 7 1HB ARG 7 12.838 0.636 3.554 47 2HB ARG 7 2HB ARG 7 12.400 1.882 4.716 48 1HG ARG 7 1HG ARG 7 11.372 0.415 6.096 49 2HG ARG 7 2HG ARG 7 10.626 -0.469 4.766 50 1HD ARG 7 1HD ARG 7 12.121 -2.062 5.524 51 2HD ARG 7 2HD ARG 7 13.116 -1.246 4.323 52 HE ARG 7 HE ARG 7 13.339 -0.098 6.965 53 1HH1 ARG 7 1HH1 ARG 7 14.508 -2.596 4.810 54 2HH1 ARG 7 2HH1 ARG 7 16.029 -2.741 5.619 55 1HH2 ARG 7 1HH2 ARG 7 15.335 -0.318 7.991 56 2HH2 ARG 7 2HH2 ARG 7 16.495 -1.462 7.405 57 HA PRO 8 HA PRO 8 11.845 4.506 0.549 58 1HB PRO 8 1HB PRO 8 12.659 6.696 1.948 59 2HB PRO 8 2HB PRO 8 10.965 6.288 1.643 60 1HG PRO 8 1HG PRO 8 12.519 6.081 4.153 61 2HG PRO 8 2HG PRO 8 10.778 6.294 3.921 62 1HD PRO 8 1HD PRO 8 12.116 3.865 4.563 63 2HD PRO 8 2HD PRO 8 10.410 4.051 4.097 64 H ASP 9 H ASP 9 13.729 2.558 1.323 65 HA ASP 9 HA ASP 9 15.963 2.035 1.276 66 1HB ASP 9 1HB ASP 9 15.538 4.289 -0.558 67 2HB ASP 9 2HB ASP 9 17.208 4.114 -0.023 68 H LYS 10 H LYS 10 15.963 2.399 3.641 69 HA LYS 10 HA LYS 10 16.971 3.193 5.548 70 1HB LYS 10 1HB LYS 10 18.892 3.429 3.454 71 2HB LYS 10 2HB LYS 10 19.027 4.877 4.448 72 1HG LYS 10 1HG LYS 10 18.853 2.160 5.735 73 2HG LYS 10 2HG LYS 10 20.395 2.765 5.130 74 1HD LYS 10 1HD LYS 10 20.422 4.571 6.633 75 2HD LYS 10 2HD LYS 10 18.683 4.475 6.923 76 1HE LYS 10 1HE LYS 10 20.379 2.115 7.645 77 2HE LYS 10 2HE LYS 10 20.405 3.525 8.705 78 1HZ LYS 10 1HZ LYS 10 17.978 3.417 8.808 79 2HZ LYS 10 2HZ LYS 10 17.993 2.020 7.846 80 3HZ LYS 10 3HZ LYS 10 18.695 1.992 9.393 No H/Q in entry = 80 Start of MODEL 2 1 H1 LEU 1 H1 LEU 1 -5.603 -1.259 -1.693 2 H2 LEU 1 H2 LEU 1 -6.238 -1.051 -0.134 3 H3 LEU 1 H3 LEU 1 -4.647 -1.613 -0.333 4 HA LEU 1 HA LEU 1 -6.031 -3.459 0.254 5 1HB LEU 1 1HB LEU 1 -8.039 -2.122 -0.929 6 2HB LEU 1 2HB LEU 1 -7.616 -3.202 -2.259 7 HG LEU 1 HG LEU 1 -7.593 -4.977 -0.222 8 1HD1 LEU 1 1HD1 LEU 1 -9.529 -2.778 0.535 9 2HD1 LEU 1 2HD1 LEU 1 -9.688 -4.429 1.133 10 3HD1 LEU 1 3HD1 LEU 1 -8.252 -3.484 1.527 11 1HD2 LEU 1 1HD2 LEU 1 -8.957 -4.819 -2.446 12 2HD2 LEU 1 2HD2 LEU 1 -9.600 -5.799 -1.129 13 3HD2 LEU 1 3HD2 LEU 1 -10.241 -4.182 -1.419 14 H GLY 2 H GLY 2 -3.875 -4.144 -0.288 15 1HA GLY 2 1HA GLY 2 -3.698 -5.336 -2.996 16 2HA GLY 2 2HA GLY 2 -3.029 -6.082 -1.546 17 H ALA 3 H ALA 3 -1.384 -4.691 -0.370 18 HA ALA 3 HA ALA 3 0.656 -3.905 -2.263 19 1HB ALA 3 1HB ALA 3 -0.007 -1.789 -0.249 20 2HB ALA 3 2HB ALA 3 0.832 -1.642 -1.795 21 3HB ALA 3 3HB ALA 3 -0.919 -1.849 -1.757 22 H SER 4 H SER 4 2.634 -3.048 -0.966 23 HA SER 4 HA SER 4 2.772 -4.094 1.755 24 1HB SER 4 1HB SER 4 4.148 -5.353 -0.581 25 2HB SER 4 2HB SER 4 4.985 -5.298 0.968 26 HG SER 4 HG SER 4 2.377 -6.328 0.490 27 H TRP 5 H TRP 5 4.664 -3.491 2.879 28 HA TRP 5 HA TRP 5 5.828 -0.998 1.859 29 1HB TRP 5 1HB TRP 5 4.683 -1.456 4.236 30 2HB TRP 5 2HB TRP 5 6.328 -1.949 4.636 31 HD1 TRP 5 HD1 TRP 5 4.494 1.046 3.040 32 HE1 TRP 5 HE1 TRP 5 5.810 3.193 3.641 33 HE3 TRP 5 HE3 TRP 5 8.438 -1.018 5.511 34 HZ2 TRP 5 HZ2 TRP 5 8.236 3.918 5.008 35 HZ3 TRP 5 HZ3 TRP 5 10.225 0.400 6.457 36 HH2 TRP 5 HH2 TRP 5 10.133 2.865 6.209 37 H HIS 6 H HIS 6 8.063 -0.598 2.036 38 HA HIS 6 HA HIS 6 9.787 -2.964 2.384 39 1HB HIS 6 1HB HIS 6 9.405 -1.332 -0.038 40 2HB HIS 6 2HB HIS 6 11.091 -1.518 0.435 41 HD1 HIS 6 HD1 HIS 6 11.995 -3.374 -0.980 42 HD2 HIS 6 HD2 HIS 6 8.214 -4.285 0.520 43 HE1 HIS 6 HE1 HIS 6 11.503 -5.757 -1.678 44 H ARG 7 H ARG 7 10.142 0.459 1.542 45 HA ARG 7 HA ARG 7 10.944 1.625 3.854 46 1HB ARG 7 1HB ARG 7 13.070 -0.186 2.888 47 2HB ARG 7 2HB ARG 7 13.610 1.459 3.225 48 1HG ARG 7 1HG ARG 7 13.222 1.275 5.473 49 2HG ARG 7 2HG ARG 7 11.812 0.240 5.250 50 1HD ARG 7 1HD ARG 7 13.281 -1.327 6.080 51 2HD ARG 7 2HD ARG 7 13.660 -1.466 4.366 52 HE ARG 7 HE ARG 7 15.346 0.502 5.332 53 1HH1 ARG 7 1HH1 ARG 7 14.715 -2.863 6.060 54 2HH1 ARG 7 2HH1 ARG 7 16.334 -3.170 6.583 55 1HH2 ARG 7 1HH2 ARG 7 17.447 0.057 6.021 56 2HH2 ARG 7 2HH2 ARG 7 17.869 -1.533 6.561 57 HA PRO 8 HA PRO 8 11.487 4.781 0.774 58 1HB PRO 8 1HB PRO 8 12.191 6.852 2.401 59 2HB PRO 8 2HB PRO 8 10.555 6.186 2.301 60 1HG PRO 8 1HG PRO 8 12.537 5.943 4.469 61 2HG PRO 8 2HG PRO 8 10.778 5.764 4.528 62 1HD PRO 8 1HD PRO 8 12.738 3.669 4.455 63 2HD PRO 8 2HD PRO 8 10.973 3.501 4.429 64 H ASP 9 H ASP 9 13.668 3.159 0.683 65 HA ASP 9 HA ASP 9 15.880 3.079 0.052 66 1HB ASP 9 1HB ASP 9 15.045 5.018 -1.397 67 2HB ASP 9 2HB ASP 9 15.772 6.086 -0.197 68 H LYS 10 H LYS 10 15.290 3.210 2.809 69 HA LYS 10 HA LYS 10 17.758 4.497 3.798 70 1HB LYS 10 1HB LYS 10 14.969 4.768 4.848 71 2HB LYS 10 2HB LYS 10 16.312 4.763 5.992 72 1HG LYS 10 1HG LYS 10 16.454 6.510 3.552 73 2HG LYS 10 2HG LYS 10 15.513 7.039 4.947 74 1HD LYS 10 1HD LYS 10 17.479 6.786 6.395 75 2HD LYS 10 2HD LYS 10 18.427 6.203 5.028 76 1HE LYS 10 1HE LYS 10 17.537 8.507 3.963 77 2HE LYS 10 2HE LYS 10 17.521 8.967 5.666 78 1HZ LYS 10 1HZ LYS 10 19.863 7.650 4.434 79 2HZ LYS 10 2HZ LYS 10 19.662 9.332 4.380 80 3HZ LYS 10 3HZ LYS 10 19.789 8.541 5.878 No H/Q in entry = 80 Start of MODEL 3 1 H1 LEU 1 H1 LEU 1 -4.457 1.787 -3.013 2 H2 LEU 1 H2 LEU 1 -4.208 3.418 -2.611 3 H3 LEU 1 H3 LEU 1 -2.889 2.431 -3.025 4 HA LEU 1 HA LEU 1 -2.845 2.660 -0.684 5 1HB LEU 1 1HB LEU 1 -5.717 2.661 -1.068 6 2HB LEU 1 2HB LEU 1 -5.279 1.471 0.155 7 HG LEU 1 HG LEU 1 -3.846 3.282 1.228 8 1HD1 LEU 1 1HD1 LEU 1 -3.999 4.668 -0.977 9 2HD1 LEU 1 2HD1 LEU 1 -5.555 5.201 -0.343 10 3HD1 LEU 1 3HD1 LEU 1 -4.077 5.526 0.563 11 1HD2 LEU 1 1HD2 LEU 1 -6.205 2.566 1.925 12 2HD2 LEU 1 2HD2 LEU 1 -5.698 4.173 2.447 13 3HD2 LEU 1 3HD2 LEU 1 -6.783 3.995 1.069 14 H GLY 2 H GLY 2 -2.791 0.820 0.903 15 1HA GLY 2 1HA GLY 2 -3.153 -1.849 -0.210 16 2HA GLY 2 2HA GLY 2 -2.651 -1.459 1.433 17 H ALA 3 H ALA 3 -1.625 -2.950 -1.227 18 HA ALA 3 HA ALA 3 0.423 -3.605 -2.038 19 1HB ALA 3 1HB ALA 3 2.058 -1.908 -2.498 20 2HB ALA 3 2HB ALA 3 1.369 -0.834 -1.279 21 3HB ALA 3 3HB ALA 3 0.469 -1.187 -2.755 22 H SER 4 H SER 4 2.966 -3.309 -1.338 23 HA SER 4 HA SER 4 3.011 -4.096 1.513 24 1HB SER 4 1HB SER 4 5.092 -4.838 -0.540 25 2HB SER 4 2HB SER 4 4.808 -5.565 1.039 26 HG SER 4 HG SER 4 3.948 -6.658 -0.939 27 H TRP 5 H TRP 5 4.762 -3.456 2.794 28 HA TRP 5 HA TRP 5 5.960 -0.918 1.922 29 1HB TRP 5 1HB TRP 5 4.592 -1.424 4.183 30 2HB TRP 5 2HB TRP 5 6.215 -1.832 4.736 31 HD1 TRP 5 HD1 TRP 5 4.295 1.063 3.088 32 HE1 TRP 5 HE1 TRP 5 5.485 3.273 3.711 33 HE3 TRP 5 HE3 TRP 5 8.325 -0.799 5.574 34 HZ2 TRP 5 HZ2 TRP 5 7.860 4.122 5.099 35 HZ3 TRP 5 HZ3 TRP 5 10.022 0.707 6.544 36 HH2 TRP 5 HH2 TRP 5 9.803 3.166 6.309 37 H HIS 6 H HIS 6 8.049 -0.767 1.509 38 HA HIS 6 HA HIS 6 9.817 -3.002 2.294 39 1HB HIS 6 1HB HIS 6 9.697 -1.210 -0.087 40 2HB HIS 6 2HB HIS 6 11.291 -1.714 0.473 41 HD1 HIS 6 HD1 HIS 6 12.058 -3.893 -0.453 42 HD2 HIS 6 HD2 HIS 6 7.897 -3.658 -0.353 43 HE1 HIS 6 HE1 HIS 6 11.193 -6.035 -1.492 44 H ARG 7 H ARG 7 10.081 0.440 1.531 45 HA ARG 7 HA ARG 7 10.693 1.691 3.805 46 1HB ARG 7 1HB ARG 7 12.955 -0.120 3.170 47 2HB ARG 7 2HB ARG 7 13.405 1.548 3.533 48 1HG ARG 7 1HG ARG 7 12.528 1.463 5.691 49 2HG ARG 7 2HG ARG 7 11.444 0.128 5.306 50 1HD ARG 7 1HD ARG 7 12.996 -1.187 6.296 51 2HD ARG 7 2HD ARG 7 13.921 -0.978 4.814 52 HE ARG 7 HE ARG 7 15.433 0.250 6.050 53 1HH1 ARG 7 1HH1 ARG 7 12.313 0.376 7.636 54 2HH1 ARG 7 2HH1 ARG 7 12.910 1.281 8.984 55 1HH2 ARG 7 1HH2 ARG 7 16.166 1.430 7.824 56 2HH2 ARG 7 2HH2 ARG 7 15.073 1.874 9.091 57 HA PRO 8 HA PRO 8 11.580 4.692 0.662 58 1HB PRO 8 1HB PRO 8 12.146 6.834 2.253 59 2HB PRO 8 2HB PRO 8 10.517 6.188 2.005 60 1HG PRO 8 1HG PRO 8 12.254 6.011 4.385 61 2HG PRO 8 2HG PRO 8 10.494 5.892 4.266 62 1HD PRO 8 1HD PRO 8 12.353 3.735 4.527 63 2HD PRO 8 2HD PRO 8 10.602 3.614 4.264 64 H ASP 9 H ASP 9 13.703 3.068 0.775 65 HA ASP 9 HA ASP 9 15.953 4.892 0.429 66 1HB ASP 9 1HB ASP 9 15.813 3.788 2.863 67 2HB ASP 9 2HB ASP 9 16.584 2.449 2.012 68 H LYS 10 H LYS 10 14.595 3.678 -1.571 69 HA LYS 10 HA LYS 10 15.442 1.111 -2.335 70 1HB LYS 10 1HB LYS 10 14.818 1.819 -4.629 71 2HB LYS 10 2HB LYS 10 13.575 2.208 -3.445 72 1HG LYS 10 1HG LYS 10 15.029 4.485 -3.334 73 2HG LYS 10 2HG LYS 10 15.340 4.017 -5.007 74 1HD LYS 10 1HD LYS 10 12.532 3.977 -3.924 75 2HD LYS 10 2HD LYS 10 13.245 5.490 -4.484 76 1HE LYS 10 1HE LYS 10 13.672 3.251 -6.341 77 2HE LYS 10 2HE LYS 10 11.971 3.645 -6.097 78 1HZ LYS 10 1HZ LYS 10 12.639 6.023 -6.474 79 2HZ LYS 10 2HZ LYS 10 14.139 5.441 -7.012 80 3HZ LYS 10 3HZ LYS 10 12.717 5.010 -7.836 No H/Q in entry = 80 Start of MODEL 4 1 H1 LEU 1 H1 LEU 1 -0.541 -0.050 -8.205 2 H2 LEU 1 H2 LEU 1 0.323 -1.447 -8.640 3 H3 LEU 1 H3 LEU 1 -1.365 -1.410 -8.798 4 HA LEU 1 HA LEU 1 -1.712 -1.443 -6.489 5 1HB LEU 1 1HB LEU 1 -0.592 -3.526 -7.798 6 2HB LEU 1 2HB LEU 1 0.638 -3.267 -6.560 7 HG LEU 1 HG LEU 1 -1.263 -3.247 -4.859 8 1HD1 LEU 1 1HD1 LEU 1 -2.911 -2.999 -6.942 9 2HD1 LEU 1 2HD1 LEU 1 -2.873 -4.760 -6.872 10 3HD1 LEU 1 3HD1 LEU 1 -3.413 -3.834 -5.472 11 1HD2 LEU 1 1HD2 LEU 1 0.290 -5.212 -5.435 12 2HD2 LEU 1 2HD2 LEU 1 -1.236 -5.623 -4.652 13 3HD2 LEU 1 3HD2 LEU 1 -1.050 -5.847 -6.390 14 H GLY 2 H GLY 2 -1.245 -0.042 -4.924 15 1HA GLY 2 1HA GLY 2 0.226 1.663 -4.010 16 2HA GLY 2 2HA GLY 2 1.590 0.614 -4.384 17 H ALA 3 H ALA 3 1.450 -1.602 -3.269 18 HA ALA 3 HA ALA 3 0.731 -1.136 -0.442 19 1HB ALA 3 1HB ALA 3 -0.869 -2.700 -1.809 20 2HB ALA 3 2HB ALA 3 0.439 -3.871 -1.637 21 3HB ALA 3 3HB ALA 3 -0.330 -3.190 -0.203 22 H SER 4 H SER 4 1.635 -3.353 0.722 23 HA SER 4 HA SER 4 3.523 -4.406 1.498 24 1HB SER 4 1HB SER 4 3.501 -5.029 -1.120 25 2HB SER 4 2HB SER 4 4.994 -4.095 -1.067 26 HG SER 4 HG SER 4 4.413 -6.568 -0.045 27 H TRP 5 H TRP 5 4.842 -3.477 2.845 28 HA TRP 5 HA TRP 5 6.024 -0.890 2.160 29 1HB TRP 5 1HB TRP 5 4.840 -1.779 4.450 30 2HB TRP 5 2HB TRP 5 6.544 -2.031 4.829 31 HD1 TRP 5 HD1 TRP 5 4.395 0.782 3.250 32 HE1 TRP 5 HE1 TRP 5 5.292 3.045 4.113 33 HE3 TRP 5 HE3 TRP 5 8.266 -0.859 6.113 34 HZ2 TRP 5 HZ2 TRP 5 7.395 4.022 5.807 35 HZ3 TRP 5 HZ3 TRP 5 9.698 0.743 7.350 36 HH2 TRP 5 HH2 TRP 5 9.269 3.180 7.199 37 H HIS 6 H HIS 6 8.034 -0.659 1.571 38 HA HIS 6 HA HIS 6 9.967 -2.838 2.104 39 1HB HIS 6 1HB HIS 6 9.180 -1.533 -0.361 40 2HB HIS 6 2HB HIS 6 10.906 -1.333 -0.080 41 HD1 HIS 6 HD1 HIS 6 12.386 -3.429 -0.209 42 HD2 HIS 6 HD2 HIS 6 8.326 -4.277 -0.619 43 HE1 HIS 6 HE1 HIS 6 12.232 -5.845 -0.949 44 H ARG 7 H ARG 7 9.249 0.467 2.549 45 HA ARG 7 HA ARG 7 10.311 2.014 3.887 46 1HB ARG 7 1HB ARG 7 12.888 0.454 3.604 47 2HB ARG 7 2HB ARG 7 12.549 1.766 4.725 48 1HG ARG 7 1HG ARG 7 11.181 0.460 6.065 49 2HG ARG 7 2HG ARG 7 10.812 -0.677 4.771 50 1HD ARG 7 1HD ARG 7 12.796 -1.833 5.036 51 2HD ARG 7 2HD ARG 7 13.650 -0.426 5.661 52 HE ARG 7 HE ARG 7 11.576 -1.387 7.430 53 1HH1 ARG 7 1HH1 ARG 7 14.918 -1.749 6.454 54 2HH1 ARG 7 2HH1 ARG 7 15.403 -2.431 7.967 55 1HH2 ARG 7 1HH2 ARG 7 12.252 -2.277 9.388 56 2HH2 ARG 7 2HH2 ARG 7 13.909 -2.727 9.616 57 HA PRO 8 HA PRO 8 11.916 4.254 0.401 58 1HB PRO 8 1HB PRO 8 12.195 6.691 1.587 59 2HB PRO 8 2HB PRO 8 10.640 5.982 1.129 60 1HG PRO 8 1HG PRO 8 11.816 6.326 3.818 61 2HG PRO 8 2HG PRO 8 10.118 6.203 3.340 62 1HD PRO 8 1HD PRO 8 11.733 4.132 4.462 63 2HD PRO 8 2HD PRO 8 10.088 3.975 3.804 64 H ASP 9 H ASP 9 13.933 2.728 1.632 65 HA ASP 9 HA ASP 9 16.209 4.609 1.513 66 1HB ASP 9 1HB ASP 9 17.402 3.152 3.142 67 2HB ASP 9 2HB ASP 9 15.981 3.936 3.832 68 H LYS 10 H LYS 10 17.408 4.198 -0.199 69 HA LYS 10 HA LYS 10 18.540 1.685 -0.791 70 1HB LYS 10 1HB LYS 10 16.178 1.199 -1.505 71 2HB LYS 10 2HB LYS 10 16.343 2.468 -2.718 72 1HG LYS 10 1HG LYS 10 17.730 1.216 -4.036 73 2HG LYS 10 2HG LYS 10 18.527 0.460 -2.656 74 1HD LYS 10 1HD LYS 10 16.852 -1.164 -2.411 75 2HD LYS 10 2HD LYS 10 15.666 -0.211 -3.304 76 1HE LYS 10 1HE LYS 10 16.417 -0.939 -5.334 77 2HE LYS 10 2HE LYS 10 18.104 -0.951 -4.820 78 1HZ LYS 10 1HZ LYS 10 17.614 -2.961 -3.520 79 2HZ LYS 10 2HZ LYS 10 16.033 -2.969 -4.142 80 3HZ LYS 10 3HZ LYS 10 17.359 -3.188 -5.182 No H/Q in entry = 80 Start of MODEL 5 1 H1 LEU 1 H1 LEU 1 2.306 3.088 1.176 2 H2 LEU 1 H2 LEU 1 2.213 4.490 0.227 3 H3 LEU 1 H3 LEU 1 2.261 4.614 1.921 4 HA LEU 1 HA LEU 1 0.104 3.882 2.192 5 1HB LEU 1 1HB LEU 1 0.552 5.698 -0.120 6 2HB LEU 1 2HB LEU 1 -1.070 5.027 0.031 7 HG LEU 1 HG LEU 1 -0.872 7.185 1.225 8 1HD1 LEU 1 1HD1 LEU 1 -2.158 5.010 2.093 9 2HD1 LEU 1 2HD1 LEU 1 -1.030 5.186 3.436 10 3HD1 LEU 1 3HD1 LEU 1 -2.130 6.504 3.031 11 1HD2 LEU 1 1HD2 LEU 1 1.647 6.575 1.796 12 2HD2 LEU 1 2HD2 LEU 1 0.712 7.612 2.873 13 3HD2 LEU 1 3HD2 LEU 1 0.924 5.904 3.257 14 H GLY 2 H GLY 2 0.467 3.679 -1.346 15 1HA GLY 2 1HA GLY 2 -0.477 2.153 -2.831 16 2HA GLY 2 2HA GLY 2 -1.267 1.364 -1.467 17 H ALA 3 H ALA 3 -0.606 -0.631 -2.591 18 HA ALA 3 HA ALA 3 0.727 -2.499 -2.764 19 1HB ALA 3 1HB ALA 3 2.107 -0.604 -4.050 20 2HB ALA 3 2HB ALA 3 2.768 -2.216 -3.782 21 3HB ALA 3 3HB ALA 3 3.233 -0.886 -2.721 22 H SER 4 H SER 4 3.242 -3.102 -1.759 23 HA SER 4 HA SER 4 2.717 -3.014 1.127 24 1HB SER 4 1HB SER 4 4.914 -4.680 0.013 25 2HB SER 4 2HB SER 4 3.780 -5.036 1.311 26 HG SER 4 HG SER 4 3.656 -5.755 -1.241 27 H TRP 5 H TRP 5 4.489 -2.686 2.574 28 HA TRP 5 HA TRP 5 6.298 -0.622 1.553 29 1HB TRP 5 1HB TRP 5 4.710 -0.495 3.676 30 2HB TRP 5 2HB TRP 5 6.097 -1.263 4.453 31 HD1 TRP 5 HD1 TRP 5 5.304 1.785 2.241 32 HE1 TRP 5 HE1 TRP 5 6.982 3.664 2.827 33 HE3 TRP 5 HE3 TRP 5 8.219 -0.680 5.607 34 HZ2 TRP 5 HZ2 TRP 5 9.275 4.050 4.517 35 HZ3 TRP 5 HZ3 TRP 5 10.131 0.447 6.691 36 HH2 TRP 5 HH2 TRP 5 10.666 2.809 6.154 37 H HIS 6 H HIS 6 8.459 -0.667 1.805 38 HA HIS 6 HA HIS 6 9.711 -3.065 2.961 39 1HB HIS 6 1HB HIS 6 9.813 -2.130 0.159 40 2HB HIS 6 2HB HIS 6 11.377 -2.511 0.872 41 HD1 HIS 6 HD1 HIS 6 10.595 -4.382 -1.282 42 HD2 HIS 6 HD2 HIS 6 9.291 -4.970 2.635 43 HE1 HIS 6 HE1 HIS 6 9.980 -6.830 -1.090 44 H ARG 7 H ARG 7 10.196 0.185 1.638 45 HA ARG 7 HA ARG 7 11.511 1.199 3.903 46 1HB ARG 7 1HB ARG 7 13.212 -0.331 2.116 47 2HB ARG 7 2HB ARG 7 13.734 1.351 2.181 48 1HG ARG 7 1HG ARG 7 14.040 1.288 4.521 49 2HG ARG 7 2HG ARG 7 13.086 -0.185 4.691 50 1HD ARG 7 1HD ARG 7 14.848 -1.364 3.308 51 2HD ARG 7 2HD ARG 7 15.829 0.092 3.443 52 HE ARG 7 HE ARG 7 15.168 -0.530 6.035 53 1HH1 ARG 7 1HH1 ARG 7 16.709 -2.234 3.394 54 2HH1 ARG 7 2HH1 ARG 7 17.676 -3.214 4.440 55 1HH2 ARG 7 1HH2 ARG 7 16.446 -1.829 7.364 56 2HH2 ARG 7 2HH2 ARG 7 17.530 -2.989 6.669 57 HA PRO 8 HA PRO 8 10.754 4.848 1.542 58 1HB PRO 8 1HB PRO 8 12.393 6.643 2.783 59 2HB PRO 8 2HB PRO 8 10.902 6.004 3.493 60 1HG PRO 8 1HG PRO 8 13.716 5.382 4.165 61 2HG PRO 8 2HG PRO 8 12.267 5.279 5.176 62 1HD PRO 8 1HD PRO 8 13.592 3.117 3.888 63 2HD PRO 8 2HD PRO 8 12.014 3.060 4.705 64 H ASP 9 H ASP 9 12.282 3.342 -0.021 65 HA ASP 9 HA ASP 9 13.736 3.386 -1.804 66 1HB ASP 9 1HB ASP 9 12.579 5.789 -1.879 67 2HB ASP 9 2HB ASP 9 14.222 6.312 -1.508 68 H LYS 10 H LYS 10 15.978 3.575 -2.346 69 HA LYS 10 HA LYS 10 17.689 3.389 -0.028 70 1HB LYS 10 1HB LYS 10 17.840 2.035 -2.242 71 2HB LYS 10 2HB LYS 10 18.682 3.456 -2.866 72 1HG LYS 10 1HG LYS 10 20.176 3.292 -0.789 73 2HG LYS 10 2HG LYS 10 19.484 1.687 -0.551 74 1HD LYS 10 1HD LYS 10 20.537 0.805 -2.395 75 2HD LYS 10 2HD LYS 10 20.491 2.331 -3.280 76 1HE LYS 10 1HE LYS 10 22.334 3.216 -2.041 77 2HE LYS 10 2HE LYS 10 22.250 1.912 -0.856 78 1HZ LYS 10 1HZ LYS 10 22.741 1.364 -3.717 79 2HZ LYS 10 2HZ LYS 10 24.015 1.755 -2.663 80 3HZ LYS 10 3HZ LYS 10 23.072 0.375 -2.375 No H/Q in entry = 80 Start of MODEL 6 1 H1 LEU 1 H1 LEU 1 -0.636 0.872 -0.630 2 H2 LEU 1 H2 LEU 1 -1.973 0.459 -1.589 3 H3 LEU 1 H3 LEU 1 -1.168 -0.740 -0.693 4 HA LEU 1 HA LEU 1 -0.531 -0.930 -2.987 5 1HB LEU 1 1HB LEU 1 -0.062 2.017 -2.620 6 2HB LEU 1 2HB LEU 1 0.874 1.127 -3.821 7 HG LEU 1 HG LEU 1 -2.124 0.863 -3.712 8 1HD1 LEU 1 1HD1 LEU 1 -1.345 3.311 -3.881 9 2HD1 LEU 1 2HD1 LEU 1 -0.673 2.864 -5.450 10 3HD1 LEU 1 3HD1 LEU 1 -2.408 2.725 -5.161 11 1HD2 LEU 1 1HD2 LEU 1 0.111 0.235 -5.596 12 2HD2 LEU 1 2HD2 LEU 1 -1.326 -0.711 -5.206 13 3HD2 LEU 1 3HD2 LEU 1 -1.449 0.672 -6.294 14 H GLY 2 H GLY 2 1.719 -1.291 -3.650 15 1HA GLY 2 1HA GLY 2 3.730 -0.897 -1.540 16 2HA GLY 2 2HA GLY 2 4.059 -1.354 -3.209 17 H ALA 3 H ALA 3 5.437 -2.942 -1.945 18 HA ALA 3 HA ALA 3 3.937 -5.450 -1.709 19 1HB ALA 3 1HB ALA 3 6.041 -5.241 -3.129 20 2HB ALA 3 2HB ALA 3 6.023 -6.573 -1.975 21 3HB ALA 3 3HB ALA 3 6.938 -5.108 -1.617 22 H SER 4 H SER 4 3.060 -4.419 0.354 23 HA SER 4 HA SER 4 2.911 -4.458 2.645 24 1HB SER 4 1HB SER 4 4.870 -6.644 2.076 25 2HB SER 4 2HB SER 4 4.631 -6.130 3.743 26 HG SER 4 HG SER 4 2.652 -6.910 3.708 27 H TRP 5 H TRP 5 4.587 -2.535 1.364 28 HA TRP 5 HA TRP 5 6.038 -0.861 1.933 29 1HB TRP 5 1HB TRP 5 4.639 -1.385 4.212 30 2HB TRP 5 2HB TRP 5 6.288 -1.666 4.769 31 HD1 TRP 5 HD1 TRP 5 4.235 1.008 2.927 32 HE1 TRP 5 HE1 TRP 5 5.255 3.325 3.477 33 HE3 TRP 5 HE3 TRP 5 8.259 -0.455 5.671 34 HZ2 TRP 5 HZ2 TRP 5 7.509 4.395 4.911 35 HZ3 TRP 5 HZ3 TRP 5 9.821 1.206 6.622 36 HH2 TRP 5 HH2 TRP 5 9.456 3.631 6.246 37 H HIS 6 H HIS 6 8.048 -0.895 1.336 38 HA HIS 6 HA HIS 6 9.841 -3.039 2.260 39 1HB HIS 6 1HB HIS 6 9.739 -1.287 -0.144 40 2HB HIS 6 2HB HIS 6 11.340 -1.712 0.459 41 HD1 HIS 6 HD1 HIS 6 12.016 -3.482 -1.223 42 HD2 HIS 6 HD2 HIS 6 8.251 -4.206 0.414 43 HE1 HIS 6 HE1 HIS 6 11.321 -5.787 -2.011 44 H ARG 7 H ARG 7 10.017 0.422 1.550 45 HA ARG 7 HA ARG 7 10.537 1.740 3.752 46 1HB ARG 7 1HB ARG 7 12.873 -0.067 3.373 47 2HB ARG 7 2HB ARG 7 13.228 1.608 3.800 48 1HG ARG 7 1HG ARG 7 12.273 1.433 5.877 49 2HG ARG 7 2HG ARG 7 11.057 0.276 5.338 50 1HD ARG 7 1HD ARG 7 12.309 -1.432 6.089 51 2HD ARG 7 2HD ARG 7 13.657 -0.926 5.078 52 HE ARG 7 HE ARG 7 13.480 0.694 7.423 53 1HH1 ARG 7 1HH1 ARG 7 14.461 -2.474 6.301 54 2HH1 ARG 7 2HH1 ARG 7 15.637 -2.678 7.553 55 1HH2 ARG 7 1HH2 ARG 7 15.023 0.389 9.038 56 2HH2 ARG 7 2HH2 ARG 7 15.955 -1.072 9.090 57 HA PRO 8 HA PRO 8 11.728 4.551 0.520 58 1HB PRO 8 1HB PRO 8 11.957 6.822 2.013 59 2HB PRO 8 2HB PRO 8 10.412 6.073 1.581 60 1HG PRO 8 1HG PRO 8 11.774 6.164 4.194 61 2HG PRO 8 2HG PRO 8 10.062 5.912 3.826 62 1HD PRO 8 1HD PRO 8 12.006 3.914 4.505 63 2HD PRO 8 2HD PRO 8 10.311 3.659 4.044 64 H ASP 9 H ASP 9 13.874 3.052 1.068 65 HA ASP 9 HA ASP 9 16.075 4.929 0.833 66 1HB ASP 9 1HB ASP 9 15.574 4.147 3.375 67 2HB ASP 9 2HB ASP 9 16.620 2.828 2.854 68 H LYS 10 H LYS 10 18.219 3.491 0.778 69 HA LYS 10 HA LYS 10 17.673 1.411 -1.229 70 1HB LYS 10 1HB LYS 10 20.135 3.016 -0.542 71 2HB LYS 10 2HB LYS 10 20.194 1.609 -1.603 72 1HG LYS 10 1HG LYS 10 18.789 2.619 -3.216 73 2HG LYS 10 2HG LYS 10 18.234 3.852 -2.083 74 1HD LYS 10 1HD LYS 10 20.713 4.594 -1.988 75 2HD LYS 10 2HD LYS 10 20.910 3.636 -3.455 76 1HE LYS 10 1HE LYS 10 18.872 5.854 -3.100 77 2HE LYS 10 2HE LYS 10 20.407 6.023 -3.953 78 1HZ LYS 10 1HZ LYS 10 18.312 4.043 -4.658 79 2HZ LYS 10 2HZ LYS 10 18.504 5.546 -5.427 80 3HZ LYS 10 3HZ LYS 10 19.731 4.380 -5.528 No H/Q in entry = 80 Start of MODEL 7 1 H1 LEU 1 H1 LEU 1 -1.109 -5.559 -2.866 2 H2 LEU 1 H2 LEU 1 -1.842 -7.082 -2.721 3 H3 LEU 1 H3 LEU 1 -0.300 -6.946 -3.422 4 HA LEU 1 HA LEU 1 -1.664 -7.194 -5.258 5 1HB LEU 1 1HB LEU 1 -3.707 -6.681 -3.636 6 2HB LEU 1 2HB LEU 1 -3.583 -5.078 -4.361 7 HG LEU 1 HG LEU 1 -3.408 -6.575 -6.596 8 1HD1 LEU 1 1HD1 LEU 1 -4.788 -8.236 -4.510 9 2HD1 LEU 1 2HD1 LEU 1 -5.344 -8.315 -6.182 10 3HD1 LEU 1 3HD1 LEU 1 -3.680 -8.744 -5.784 11 1HD2 LEU 1 1HD2 LEU 1 -5.876 -5.656 -5.100 12 2HD2 LEU 1 2HD2 LEU 1 -5.013 -4.809 -6.385 13 3HD2 LEU 1 3HD2 LEU 1 -5.940 -6.264 -6.754 14 H GLY 2 H GLY 2 -2.031 -3.889 -3.940 15 1HA GLY 2 1HA GLY 2 -1.775 -2.171 -5.857 16 2HA GLY 2 2HA GLY 2 -0.188 -2.913 -6.028 17 H ALA 3 H ALA 3 0.075 -3.341 -3.122 18 HA ALA 3 HA ALA 3 1.311 -0.854 -2.462 19 1HB ALA 3 1HB ALA 3 -0.059 -0.351 -0.449 20 2HB ALA 3 2HB ALA 3 -1.221 -1.573 -0.968 21 3HB ALA 3 3HB ALA 3 -0.953 -0.135 -1.954 22 H SER 4 H SER 4 2.936 -1.243 -1.123 23 HA SER 4 HA SER 4 2.840 -3.020 1.083 24 1HB SER 4 1HB SER 4 4.020 -4.063 -1.476 25 2HB SER 4 2HB SER 4 4.695 -4.558 0.074 26 HG SER 4 HG SER 4 2.654 -5.606 -1.092 27 H TRP 5 H TRP 5 4.411 -2.563 2.463 28 HA TRP 5 HA TRP 5 6.318 -0.521 1.632 29 1HB TRP 5 1HB TRP 5 4.806 -0.600 3.831 30 2HB TRP 5 2HB TRP 5 6.215 -1.465 4.452 31 HD1 TRP 5 HD1 TRP 5 5.405 1.787 2.556 32 HE1 TRP 5 HE1 TRP 5 7.150 3.574 3.245 33 HE3 TRP 5 HE3 TRP 5 8.362 -1.023 5.604 34 HZ2 TRP 5 HZ2 TRP 5 9.508 3.758 4.884 35 HZ3 TRP 5 HZ3 TRP 5 10.338 -0.037 6.714 36 HH2 TRP 5 HH2 TRP 5 10.917 2.349 6.361 37 H HIS 6 H HIS 6 8.494 -0.576 2.273 38 HA HIS 6 HA HIS 6 9.739 -3.073 3.048 39 1HB HIS 6 1HB HIS 6 9.518 -2.314 0.262 40 2HB HIS 6 2HB HIS 6 11.208 -2.305 0.753 41 HD1 HIS 6 HD1 HIS 6 12.336 -4.539 0.819 42 HD2 HIS 6 HD2 HIS 6 8.187 -4.898 0.995 43 HE1 HIS 6 HE1 HIS 6 11.829 -7.019 0.744 44 H ARG 7 H ARG 7 10.219 0.146 1.663 45 HA ARG 7 HA ARG 7 11.713 1.119 3.866 46 1HB ARG 7 1HB ARG 7 13.206 -0.251 1.752 47 2HB ARG 7 2HB ARG 7 13.745 1.409 1.993 48 1HG ARG 7 1HG ARG 7 14.508 1.002 4.111 49 2HG ARG 7 2HG ARG 7 13.254 -0.189 4.448 50 1HD ARG 7 1HD ARG 7 15.046 -1.074 2.320 51 2HD ARG 7 2HD ARG 7 15.914 -0.738 3.813 52 HE ARG 7 HE ARG 7 14.037 -2.887 3.351 53 1HH1 ARG 7 1HH1 ARG 7 15.538 -0.842 5.765 54 2HH1 ARG 7 2HH1 ARG 7 15.301 -1.984 7.042 55 1HH2 ARG 7 1HH2 ARG 7 13.747 -4.345 5.047 56 2HH2 ARG 7 2HH2 ARG 7 14.295 -3.949 6.641 57 HA PRO 8 HA PRO 8 10.677 4.849 1.734 58 1HB PRO 8 1HB PRO 8 12.473 6.607 2.796 59 2HB PRO 8 2HB PRO 8 11.091 5.945 3.682 60 1HG PRO 8 1HG PRO 8 13.969 5.296 3.940 61 2HG PRO 8 2HG PRO 8 12.675 5.184 5.144 62 1HD PRO 8 1HD PRO 8 13.780 3.035 3.655 63 2HD PRO 8 2HD PRO 8 12.315 2.982 4.661 64 H ASP 9 H ASP 9 12.020 3.357 -0.036 65 HA ASP 9 HA ASP 9 13.209 5.220 -1.800 66 1HB ASP 9 1HB ASP 9 15.037 3.713 -0.023 67 2HB ASP 9 2HB ASP 9 15.455 3.681 -1.737 68 H LYS 10 H LYS 10 11.884 4.356 -3.340 69 HA LYS 10 HA LYS 10 11.191 2.916 -4.995 70 1HB LYS 10 1HB LYS 10 13.970 2.021 -4.414 71 2HB LYS 10 2HB LYS 10 12.946 0.912 -5.326 72 1HG LYS 10 1HG LYS 10 12.367 3.213 -6.619 73 2HG LYS 10 2HG LYS 10 14.015 3.574 -6.104 74 1HD LYS 10 1HD LYS 10 13.328 0.952 -7.430 75 2HD LYS 10 2HD LYS 10 13.715 2.387 -8.381 76 1HE LYS 10 1HE LYS 10 15.918 2.453 -7.642 77 2HE LYS 10 2HE LYS 10 15.548 1.601 -6.143 78 1HZ LYS 10 1HZ LYS 10 15.219 0.239 -8.731 79 2HZ LYS 10 2HZ LYS 10 16.760 0.363 -8.034 80 3HZ LYS 10 3HZ LYS 10 15.512 -0.429 -7.197 No H/Q in entry = 80 Start of MODEL 8 1 H1 LEU 1 H1 LEU 1 2.981 5.173 -1.251 2 H2 LEU 1 H2 LEU 1 3.574 6.727 -1.591 3 H3 LEU 1 H3 LEU 1 1.927 6.506 -1.250 4 HA LEU 1 HA LEU 1 2.100 6.779 -3.581 5 1HB LEU 1 1HB LEU 1 4.634 5.885 -3.310 6 2HB LEU 1 2HB LEU 1 3.874 4.414 -3.918 7 HG LEU 1 HG LEU 1 2.777 6.129 -5.641 8 1HD1 LEU 1 1HD1 LEU 1 5.244 7.488 -4.573 9 2HD1 LEU 1 2HD1 LEU 1 4.747 7.731 -6.248 10 3HD1 LEU 1 3HD1 LEU 1 3.664 8.186 -4.932 11 1HD2 LEU 1 1HD2 LEU 1 5.582 4.983 -5.751 12 2HD2 LEU 1 2HD2 LEU 1 4.100 4.232 -6.341 13 3HD2 LEU 1 3HD2 LEU 1 4.750 5.657 -7.154 14 H GLY 2 H GLY 2 2.692 3.472 -2.365 15 1HA GLY 2 1HA GLY 2 0.478 2.396 -3.884 16 2HA GLY 2 2HA GLY 2 0.160 2.499 -2.154 17 H ALA 3 H ALA 3 0.119 0.045 -3.282 18 HA ALA 3 HA ALA 3 0.974 -2.082 -3.085 19 1HB ALA 3 1HB ALA 3 2.805 -0.790 -4.548 20 2HB ALA 3 2HB ALA 3 3.052 -2.447 -3.996 21 3HB ALA 3 3HB ALA 3 3.789 -1.106 -3.120 22 H SER 4 H SER 4 3.235 -3.080 -1.840 23 HA SER 4 HA SER 4 2.613 -2.531 0.952 24 1HB SER 4 1HB SER 4 4.472 -4.459 1.106 25 2HB SER 4 2HB SER 4 2.776 -4.816 0.791 26 HG SER 4 HG SER 4 3.275 -5.372 -1.181 27 H TRP 5 H TRP 5 4.442 -2.424 2.470 28 HA TRP 5 HA TRP 5 6.400 -0.513 1.443 29 1HB TRP 5 1HB TRP 5 4.824 -0.230 3.537 30 2HB TRP 5 2HB TRP 5 6.109 -1.135 4.342 31 HD1 TRP 5 HD1 TRP 5 5.663 1.977 2.134 32 HE1 TRP 5 HE1 TRP 5 7.526 3.671 2.736 33 HE3 TRP 5 HE3 TRP 5 8.280 -0.784 5.515 34 HZ2 TRP 5 HZ2 TRP 5 9.835 3.810 4.441 35 HZ3 TRP 5 HZ3 TRP 5 10.292 0.133 6.613 36 HH2 TRP 5 HH2 TRP 5 11.078 2.427 6.085 37 H HIS 6 H HIS 6 8.562 -0.573 2.177 38 HA HIS 6 HA HIS 6 9.662 -3.006 3.295 39 1HB HIS 6 1HB HIS 6 9.569 -2.594 0.433 40 2HB HIS 6 2HB HIS 6 11.242 -2.589 0.981 41 HD1 HIS 6 HD1 HIS 6 12.268 -4.840 1.367 42 HD2 HIS 6 HD2 HIS 6 8.104 -5.010 1.429 43 HE1 HIS 6 HE1 HIS 6 11.656 -7.287 1.590 44 H ARG 7 H ARG 7 10.328 0.016 1.574 45 HA ARG 7 HA ARG 7 11.940 1.022 3.736 46 1HB ARG 7 1HB ARG 7 13.232 -0.318 1.493 47 2HB ARG 7 2HB ARG 7 13.737 1.367 1.616 48 1HG ARG 7 1HG ARG 7 14.402 1.072 3.918 49 2HG ARG 7 2HG ARG 7 13.719 -0.555 3.956 50 1HD ARG 7 1HD ARG 7 15.498 -1.469 2.863 51 2HD ARG 7 2HD ARG 7 15.688 -0.078 1.800 52 HE ARG 7 HE ARG 7 17.229 0.794 3.300 53 1HH1 ARG 7 1HH1 ARG 7 15.402 -1.758 4.849 54 2HH1 ARG 7 2HH1 ARG 7 16.395 -1.764 6.265 55 1HH2 ARG 7 1HH2 ARG 7 18.499 0.752 5.162 56 2HH2 ARG 7 2HH2 ARG 7 18.135 -0.356 6.443 57 HA PRO 8 HA PRO 8 10.553 4.737 1.783 58 1HB PRO 8 1HB PRO 8 12.215 6.554 2.958 59 2HB PRO 8 2HB PRO 8 10.884 5.741 3.795 60 1HG PRO 8 1HG PRO 8 13.794 5.319 4.063 61 2HG PRO 8 2HG PRO 8 12.496 4.975 5.215 62 1HD PRO 8 1HD PRO 8 13.834 3.101 3.518 63 2HD PRO 8 2HD PRO 8 12.432 2.789 4.566 64 H ASP 9 H ASP 9 11.998 3.458 -0.067 65 HA ASP 9 HA ASP 9 14.124 5.244 -1.024 66 1HB ASP 9 1HB ASP 9 14.424 2.732 -1.024 67 2HB ASP 9 2HB ASP 9 13.183 2.657 -2.276 68 H LYS 10 H LYS 10 12.823 7.018 -1.624 69 HA LYS 10 HA LYS 10 10.679 6.691 -3.538 70 1HB LYS 10 1HB LYS 10 11.929 8.961 -2.077 71 2HB LYS 10 2HB LYS 10 11.141 9.335 -3.610 72 1HG LYS 10 1HG LYS 10 9.049 8.796 -2.826 73 2HG LYS 10 2HG LYS 10 9.665 7.550 -1.738 74 1HD LYS 10 1HD LYS 10 8.857 9.398 -0.393 75 2HD LYS 10 2HD LYS 10 10.617 9.372 -0.295 76 1HE LYS 10 1HE LYS 10 10.760 11.121 -2.014 77 2HE LYS 10 2HE LYS 10 9.003 11.130 -2.167 78 1HZ LYS 10 1HZ LYS 10 10.347 11.617 0.421 79 2HZ LYS 10 2HZ LYS 10 10.041 12.876 -0.678 80 3HZ LYS 10 3HZ LYS 10 8.751 11.984 -0.023 No H/Q in entry = 80 Start of MODEL 9 1 H1 LEU 1 H1 LEU 1 -4.193 -1.140 -5.831 2 H2 LEU 1 H2 LEU 1 -5.688 -1.917 -6.022 3 H3 LEU 1 H3 LEU 1 -5.548 -0.257 -6.351 4 HA LEU 1 HA LEU 1 -6.553 -0.287 -4.279 5 1HB LEU 1 1HB LEU 1 -5.539 -2.865 -4.160 6 2HB LEU 1 2HB LEU 1 -4.642 -2.040 -2.889 7 HG LEU 1 HG LEU 1 -6.720 -3.003 -1.995 8 1HD1 LEU 1 1HD1 LEU 1 -5.773 -0.582 -1.417 9 2HD1 LEU 1 2HD1 LEU 1 -7.327 -0.077 -2.081 10 3HD1 LEU 1 3HD1 LEU 1 -7.272 -1.172 -0.699 11 1HD2 LEU 1 1HD2 LEU 1 -7.822 -1.807 -4.435 12 2HD2 LEU 1 2HD2 LEU 1 -8.471 -3.098 -3.427 13 3HD2 LEU 1 3HD2 LEU 1 -8.771 -1.413 -3.002 14 H GLY 2 H GLY 2 -3.118 -1.127 -3.810 15 1HA GLY 2 1HA GLY 2 -2.398 0.775 -1.986 16 2HA GLY 2 2HA GLY 2 -2.314 1.628 -3.525 17 H ALA 3 H ALA 3 -0.675 -0.364 -1.361 18 HA ALA 3 HA ALA 3 1.022 -1.843 -3.076 19 1HB ALA 3 1HB ALA 3 1.904 0.944 -2.371 20 2HB ALA 3 2HB ALA 3 3.087 -0.341 -2.613 21 3HB ALA 3 3HB ALA 3 1.998 0.113 -3.923 22 H SER 4 H SER 4 3.271 -2.156 -1.822 23 HA SER 4 HA SER 4 2.574 -2.595 1.020 24 1HB SER 4 1HB SER 4 4.467 -4.246 -0.670 25 2HB SER 4 2HB SER 4 3.974 -4.573 0.989 26 HG SER 4 HG SER 4 2.007 -5.146 0.305 27 H TRP 5 H TRP 5 4.444 -2.705 2.456 28 HA TRP 5 HA TRP 5 6.228 -0.479 1.866 29 1HB TRP 5 1HB TRP 5 4.849 -0.954 4.071 30 2HB TRP 5 2HB TRP 5 6.265 -1.930 4.469 31 HD1 TRP 5 HD1 TRP 5 5.419 1.639 3.291 32 HE1 TRP 5 HE1 TRP 5 7.209 3.245 4.247 33 HE3 TRP 5 HE3 TRP 5 8.479 -1.734 5.566 34 HZ2 TRP 5 HZ2 TRP 5 9.636 3.092 5.780 35 HZ3 TRP 5 HZ3 TRP 5 10.511 -0.995 6.763 36 HH2 TRP 5 HH2 TRP 5 11.097 1.413 6.875 37 H HIS 6 H HIS 6 8.464 -0.630 2.681 38 HA HIS 6 HA HIS 6 9.805 -3.116 2.934 39 1HB HIS 6 1HB HIS 6 9.227 -2.360 0.270 40 2HB HIS 6 2HB HIS 6 10.931 -1.993 0.512 41 HD1 HIS 6 HD1 HIS 6 11.763 -4.015 -0.885 42 HD2 HIS 6 HD2 HIS 6 9.318 -5.089 2.315 43 HE1 HIS 6 HE1 HIS 6 11.966 -6.528 -0.643 44 H ARG 7 H ARG 7 10.058 0.230 1.829 45 HA ARG 7 HA ARG 7 11.587 1.233 3.895 46 1HB ARG 7 1HB ARG 7 13.202 -0.294 1.968 47 2HB ARG 7 2HB ARG 7 13.776 1.355 2.213 48 1HG ARG 7 1HG ARG 7 13.014 0.006 4.713 49 2HG ARG 7 2HG ARG 7 14.341 -0.786 3.866 50 1HD ARG 7 1HD ARG 7 15.104 1.808 3.631 51 2HD ARG 7 2HD ARG 7 14.245 1.875 5.166 52 HE ARG 7 HE ARG 7 16.796 0.663 4.703 53 1HH1 ARG 7 1HH1 ARG 7 13.851 0.354 6.571 54 2HH1 ARG 7 2HH1 ARG 7 14.628 -0.484 7.869 55 1HH2 ARG 7 1HH2 ARG 7 17.769 -0.432 6.418 56 2HH2 ARG 7 2HH2 ARG 7 16.828 -0.926 7.784 57 HA PRO 8 HA PRO 8 10.757 4.765 1.343 58 1HB PRO 8 1HB PRO 8 12.086 6.672 2.768 59 2HB PRO 8 2HB PRO 8 10.575 5.914 3.294 60 1HG PRO 8 1HG PRO 8 13.307 5.549 4.342 61 2HG PRO 8 2HG PRO 8 11.751 5.255 5.131 62 1HD PRO 8 1HD PRO 8 13.495 3.309 3.942 63 2HD PRO 8 2HD PRO 8 11.891 3.032 4.658 64 H ASP 9 H ASP 9 12.823 3.261 0.213 65 HA ASP 9 HA ASP 9 14.553 3.407 -1.295 66 1HB ASP 9 1HB ASP 9 13.025 5.333 -2.079 67 2HB ASP 9 2HB ASP 9 14.188 6.396 -1.286 68 H LYS 10 H LYS 10 15.997 2.770 0.421 69 HA LYS 10 HA LYS 10 17.951 2.958 1.618 70 1HB LYS 10 1HB LYS 10 18.594 4.136 -0.590 71 2HB LYS 10 2HB LYS 10 18.406 5.636 0.320 72 1HG LYS 10 1HG LYS 10 20.200 5.176 1.719 73 2HG LYS 10 2HG LYS 10 20.046 3.432 1.514 74 1HD LYS 10 1HD LYS 10 21.163 3.435 -0.528 75 2HD LYS 10 2HD LYS 10 20.764 5.120 -0.860 76 1HE LYS 10 1HE LYS 10 22.233 5.496 1.348 77 2HE LYS 10 2HE LYS 10 22.963 3.985 0.806 78 1HZ LYS 10 1HZ LYS 10 22.535 6.168 -1.116 79 2HZ LYS 10 2HZ LYS 10 23.866 6.230 -0.067 80 3HZ LYS 10 3HZ LYS 10 23.692 4.924 -1.141 No H/Q in entry = 80 Start of MODEL 10 1 H1 LEU 1 H1 LEU 1 -0.686 -3.396 -7.832 2 H2 LEU 1 H2 LEU 1 -1.051 -4.783 -8.744 3 H3 LEU 1 H3 LEU 1 -1.801 -3.302 -9.107 4 HA LEU 1 HA LEU 1 -3.186 -3.374 -7.283 5 1HB LEU 1 1HB LEU 1 -2.684 -6.138 -8.384 6 2HB LEU 1 2HB LEU 1 -3.921 -5.862 -7.157 7 HG LEU 1 HG LEU 1 -4.531 -3.855 -8.861 8 1HD1 LEU 1 1HD1 LEU 1 -2.724 -4.551 -10.431 9 2HD1 LEU 1 2HD1 LEU 1 -3.516 -6.116 -10.612 10 3HD1 LEU 1 3HD1 LEU 1 -4.324 -4.649 -11.165 11 1HD2 LEU 1 1HD2 LEU 1 -5.396 -6.717 -8.662 12 2HD2 LEU 1 2HD2 LEU 1 -6.294 -5.248 -8.277 13 3HD2 LEU 1 3HD2 LEU 1 -6.067 -5.727 -9.958 14 H GLY 2 H GLY 2 -0.692 -5.893 -6.932 15 1HA GLY 2 1HA GLY 2 -0.076 -7.014 -4.938 16 2HA GLY 2 2HA GLY 2 -1.035 -5.857 -4.019 17 H ALA 3 H ALA 3 0.107 -4.459 -2.864 18 HA ALA 3 HA ALA 3 2.908 -3.932 -3.627 19 1HB ALA 3 1HB ALA 3 2.358 -1.530 -2.676 20 2HB ALA 3 2HB ALA 3 2.046 -1.917 -4.367 21 3HB ALA 3 3HB ALA 3 0.724 -1.934 -3.201 22 H SER 4 H SER 4 3.931 -2.572 -1.736 23 HA SER 4 HA SER 4 2.964 -2.827 0.891 24 1HB SER 4 1HB SER 4 3.470 -5.311 0.125 25 2HB SER 4 2HB SER 4 5.131 -4.849 0.491 26 HG SER 4 HG SER 4 2.864 -4.786 2.196 27 H TRP 5 H TRP 5 4.495 -2.263 2.493 28 HA TRP 5 HA TRP 5 6.540 -0.497 1.404 29 1HB TRP 5 1HB TRP 5 4.774 0.030 3.286 30 2HB TRP 5 2HB TRP 5 5.981 -0.726 4.329 31 HD1 TRP 5 HD1 TRP 5 5.749 2.020 1.652 32 HE1 TRP 5 HE1 TRP 5 7.531 3.823 2.197 33 HE3 TRP 5 HE3 TRP 5 7.982 -0.166 5.665 34 HZ2 TRP 5 HZ2 TRP 5 9.641 4.251 4.111 35 HZ3 TRP 5 HZ3 TRP 5 9.860 0.937 6.833 36 HH2 TRP 5 HH2 TRP 5 10.694 3.143 6.064 37 H HIS 6 H HIS 6 8.588 -0.992 1.332 38 HA HIS 6 HA HIS 6 9.645 -3.080 3.142 39 1HB HIS 6 1HB HIS 6 10.062 -2.552 0.253 40 2HB HIS 6 2HB HIS 6 11.500 -2.982 1.176 41 HD1 HIS 6 HD1 HIS 6 11.618 -5.363 2.183 42 HD2 HIS 6 HD2 HIS 6 8.097 -4.623 0.077 43 HE1 HIS 6 HE1 HIS 6 10.474 -7.604 1.889 44 H ARG 7 H ARG 7 10.129 0.087 1.708 45 HA ARG 7 HA ARG 7 11.592 1.090 3.890 46 1HB ARG 7 1HB ARG 7 13.171 -0.351 1.920 47 2HB ARG 7 2HB ARG 7 13.664 1.339 2.010 48 1HG ARG 7 1HG ARG 7 14.225 1.194 4.276 49 2HG ARG 7 2HG ARG 7 13.216 -0.228 4.534 50 1HD ARG 7 1HD ARG 7 14.873 -1.648 3.935 51 2HD ARG 7 2HD ARG 7 15.310 -0.680 2.532 52 HE ARG 7 HE ARG 7 16.992 0.288 3.797 53 1HH1 ARG 7 1HH1 ARG 7 14.671 -1.236 5.930 54 2HH1 ARG 7 2HH1 ARG 7 15.627 -0.968 7.346 55 1HH2 ARG 7 1HH2 ARG 7 18.207 0.613 5.668 56 2HH2 ARG 7 2HH2 ARG 7 17.613 0.070 7.201 57 HA PRO 8 HA PRO 8 10.584 4.779 1.688 58 1HB PRO 8 1HB PRO 8 12.306 6.570 2.811 59 2HB PRO 8 2HB PRO 8 10.903 5.885 3.646 60 1HG PRO 8 1HG PRO 8 13.779 5.300 4.024 61 2HG PRO 8 2HG PRO 8 12.439 5.146 5.168 62 1HD PRO 8 1HD PRO 8 13.662 3.037 3.700 63 2HD PRO 8 2HD PRO 8 12.178 2.936 4.671 64 H ASP 9 H ASP 9 12.023 3.313 -0.035 65 HA ASP 9 HA ASP 9 14.153 5.073 -1.075 66 1HB ASP 9 1HB ASP 9 13.560 2.166 -1.691 67 2HB ASP 9 2HB ASP 9 14.857 3.116 -2.418 68 H LYS 10 H LYS 10 12.068 6.353 -1.661 69 HA LYS 10 HA LYS 10 11.024 5.411 -4.261 70 1HB LYS 10 1HB LYS 10 9.517 6.139 -2.199 71 2HB LYS 10 2HB LYS 10 9.829 7.749 -2.844 72 1HG LYS 10 1HG LYS 10 7.900 7.113 -4.010 73 2HG LYS 10 2HG LYS 10 9.183 6.680 -5.141 74 1HD LYS 10 1HD LYS 10 9.150 4.356 -4.234 75 2HD LYS 10 2HD LYS 10 7.787 4.807 -3.208 76 1HE LYS 10 1HE LYS 10 6.621 3.978 -5.019 77 2HE LYS 10 2HE LYS 10 6.793 5.656 -5.536 78 1HZ LYS 10 1HZ LYS 10 8.828 3.620 -6.201 79 2HZ LYS 10 2HZ LYS 10 7.453 3.843 -7.174 80 3HZ LYS 10 3HZ LYS 10 8.546 5.121 -6.946 No H/Q in entry = 80 Start of MODEL 11 1 H1 LEU 1 H1 LEU 1 -4.762 -4.894 -6.717 2 H2 LEU 1 H2 LEU 1 -5.036 -3.623 -7.811 3 H3 LEU 1 H3 LEU 1 -3.488 -4.308 -7.670 4 HA LEU 1 HA LEU 1 -3.294 -2.346 -6.476 5 1HB LEU 1 1HB LEU 1 -5.994 -2.327 -6.467 6 2HB LEU 1 2HB LEU 1 -5.706 -2.812 -4.795 7 HG LEU 1 HG LEU 1 -4.138 -0.524 -5.938 8 1HD1 LEU 1 1HD1 LEU 1 -6.706 -0.309 -6.362 9 2HD1 LEU 1 2HD1 LEU 1 -6.808 -0.080 -4.617 10 3HD1 LEU 1 3HD1 LEU 1 -5.860 1.037 -5.599 11 1HD2 LEU 1 1HD2 LEU 1 -4.999 -1.562 -3.261 12 2HD2 LEU 1 2HD2 LEU 1 -3.414 -0.992 -3.783 13 3HD2 LEU 1 3HD2 LEU 1 -4.697 0.166 -3.432 14 H GLY 2 H GLY 2 -2.026 -2.349 -4.689 15 1HA GLY 2 1HA GLY 2 -1.556 -4.852 -3.349 16 2HA GLY 2 2HA GLY 2 -2.312 -3.659 -2.296 17 H ALA 3 H ALA 3 -1.185 -1.704 -1.841 18 HA ALA 3 HA ALA 3 1.580 -1.448 -2.738 19 1HB ALA 3 1HB ALA 3 1.511 0.727 -1.955 20 2HB ALA 3 2HB ALA 3 -0.195 0.464 -2.322 21 3HB ALA 3 3HB ALA 3 0.380 0.336 -0.659 22 H SER 4 H SER 4 3.073 -2.622 -1.738 23 HA SER 4 HA SER 4 2.799 -3.116 1.158 24 1HB SER 4 1HB SER 4 4.692 -4.808 0.654 25 2HB SER 4 2HB SER 4 3.066 -5.207 0.108 26 HG SER 4 HG SER 4 5.082 -3.945 -1.447 27 H TRP 5 H TRP 5 4.451 -2.650 2.550 28 HA TRP 5 HA TRP 5 6.299 -0.612 1.563 29 1HB TRP 5 1HB TRP 5 4.740 -0.517 3.725 30 2HB TRP 5 2HB TRP 5 6.148 -1.288 4.456 31 HD1 TRP 5 HD1 TRP 5 5.327 1.765 2.252 32 HE1 TRP 5 HE1 TRP 5 7.013 3.642 2.822 33 HE3 TRP 5 HE3 TRP 5 8.253 -0.691 5.618 34 HZ2 TRP 5 HZ2 TRP 5 9.316 4.030 4.496 35 HZ3 TRP 5 HZ3 TRP 5 10.176 0.436 6.685 36 HH2 TRP 5 HH2 TRP 5 10.715 2.794 6.132 37 H HIS 6 H HIS 6 8.460 -0.634 1.923 38 HA HIS 6 HA HIS 6 9.713 -3.060 2.995 39 1HB HIS 6 1HB HIS 6 9.542 -2.491 0.208 40 2HB HIS 6 2HB HIS 6 11.211 -2.198 0.690 41 HD1 HIS 6 HD1 HIS 6 12.403 -4.297 -0.015 42 HD2 HIS 6 HD2 HIS 6 8.865 -5.125 2.028 43 HE1 HIS 6 HE1 HIS 6 12.345 -6.805 0.331 44 H ARG 7 H ARG 7 10.203 0.177 1.642 45 HA ARG 7 HA ARG 7 11.546 1.183 3.897 46 1HB ARG 7 1HB ARG 7 13.221 -0.325 2.063 47 2HB ARG 7 2HB ARG 7 13.743 1.357 2.153 48 1HG ARG 7 1HG ARG 7 14.139 1.246 4.459 49 2HG ARG 7 2HG ARG 7 13.095 -0.158 4.669 50 1HD ARG 7 1HD ARG 7 14.764 -1.610 4.190 51 2HD ARG 7 2HD ARG 7 15.333 -0.647 2.830 52 HE ARG 7 HE ARG 7 16.051 0.699 5.184 53 1HH1 ARG 7 1HH1 ARG 7 16.778 -2.300 3.531 54 2HH1 ARG 7 2HH1 ARG 7 18.378 -2.400 4.180 55 1HH2 ARG 7 1HH2 ARG 7 18.141 0.529 6.007 56 2HH2 ARG 7 2HH2 ARG 7 19.144 -0.815 5.574 57 HA PRO 8 HA PRO 8 10.741 4.857 1.600 58 1HB PRO 8 1HB PRO 8 12.431 6.633 2.799 59 2HB PRO 8 2HB PRO 8 10.966 5.986 3.554 60 1HG PRO 8 1HG PRO 8 13.801 5.347 4.112 61 2HG PRO 8 2HG PRO 8 12.392 5.245 5.178 62 1HD PRO 8 1HD PRO 8 13.651 3.082 3.830 63 2HD PRO 8 2HD PRO 8 12.098 3.034 4.697 64 H ASP 9 H ASP 9 12.273 3.338 -0.017 65 HA ASP 9 HA ASP 9 13.715 3.388 -1.811 66 1HB ASP 9 1HB ASP 9 12.345 5.725 -1.878 67 2HB ASP 9 2HB ASP 9 13.994 6.338 -1.751 68 H LYS 10 H LYS 10 15.855 4.692 -2.579 69 HA LYS 10 HA LYS 10 17.653 4.706 -0.227 70 1HB LYS 10 1HB LYS 10 17.926 3.515 -2.946 71 2HB LYS 10 2HB LYS 10 19.374 4.200 -2.207 72 1HG LYS 10 1HG LYS 10 19.508 2.097 -1.292 73 2HG LYS 10 2HG LYS 10 18.441 2.828 -0.092 74 1HD LYS 10 1HD LYS 10 16.520 2.067 -1.682 75 2HD LYS 10 2HD LYS 10 17.734 0.984 -2.363 76 1HE LYS 10 1HE LYS 10 18.150 0.508 0.259 77 2HE LYS 10 2HE LYS 10 16.439 0.931 0.312 78 1HZ LYS 10 1HZ LYS 10 17.492 -0.995 -1.666 79 2HZ LYS 10 2HZ LYS 10 17.040 -1.489 -0.104 80 3HZ LYS 10 3HZ LYS 10 15.891 -0.787 -1.136 No H/Q in entry = 80 Start of MODEL 12 1 H1 LEU 1 H1 LEU 1 -4.128 -7.295 8.065 2 H2 LEU 1 H2 LEU 1 -5.623 -7.490 7.281 3 H3 LEU 1 H3 LEU 1 -4.645 -8.842 7.601 4 HA LEU 1 HA LEU 1 -3.093 -8.285 5.979 5 1HB LEU 1 1HB LEU 1 -5.892 -7.583 5.058 6 2HB LEU 1 2HB LEU 1 -4.531 -7.771 3.951 7 HG LEU 1 HG LEU 1 -4.244 -10.056 5.320 8 1HD1 LEU 1 1HD1 LEU 1 -7.034 -9.117 5.801 9 2HD1 LEU 1 2HD1 LEU 1 -6.814 -10.825 5.416 10 3HD1 LEU 1 3HD1 LEU 1 -5.996 -10.123 6.813 11 1HD2 LEU 1 1HD2 LEU 1 -5.982 -9.362 2.964 12 2HD2 LEU 1 2HD2 LEU 1 -4.436 -10.211 2.990 13 3HD2 LEU 1 3HD2 LEU 1 -5.901 -11.030 3.531 14 H GLY 2 H GLY 2 -2.875 -6.599 4.006 15 1HA GLY 2 1HA GLY 2 -1.993 -4.158 5.205 16 2HA GLY 2 2HA GLY 2 -3.455 -3.907 4.255 17 H ALA 3 H ALA 3 -1.117 -2.642 3.557 18 HA ALA 3 HA ALA 3 -0.633 -3.791 0.912 19 1HB ALA 3 1HB ALA 3 0.356 -1.167 2.052 20 2HB ALA 3 2HB ALA 3 0.362 -1.655 0.357 21 3HB ALA 3 3HB ALA 3 -1.167 -1.360 1.185 22 H SER 4 H SER 4 1.753 -3.249 0.132 23 HA SER 4 HA SER 4 3.515 -4.707 1.987 24 1HB SER 4 1HB SER 4 4.979 -4.652 -0.227 25 2HB SER 4 2HB SER 4 3.688 -5.831 -0.018 26 HG SER 4 HG SER 4 3.862 -3.632 -1.685 27 H TRP 5 H TRP 5 5.236 -3.798 2.903 28 HA TRP 5 HA TRP 5 5.956 -1.060 2.053 29 1HB TRP 5 1HB TRP 5 4.894 -1.712 4.466 30 2HB TRP 5 2HB TRP 5 6.616 -1.866 4.814 31 HD1 TRP 5 HD1 TRP 5 4.428 0.668 2.859 32 HE1 TRP 5 HE1 TRP 5 5.238 3.047 3.464 33 HE3 TRP 5 HE3 TRP 5 8.192 -0.500 6.057 34 HZ2 TRP 5 HZ2 TRP 5 7.244 4.282 5.112 35 HZ3 TRP 5 HZ3 TRP 5 9.537 1.280 7.152 36 HH2 TRP 5 HH2 TRP 5 9.069 3.668 6.676 37 H HIS 6 H HIS 6 7.964 -0.687 1.507 38 HA HIS 6 HA HIS 6 10.003 -2.762 2.053 39 1HB HIS 6 1HB HIS 6 9.150 -1.513 -0.409 40 2HB HIS 6 2HB HIS 6 10.852 -1.166 -0.124 41 HD1 HIS 6 HD1 HIS 6 12.349 -2.913 -1.061 42 HD2 HIS 6 HD2 HIS 6 8.695 -4.528 0.129 43 HE1 HIS 6 HE1 HIS 6 12.449 -5.387 -1.601 44 H ARG 7 H ARG 7 9.132 0.530 2.471 45 HA ARG 7 HA ARG 7 10.122 2.156 3.774 46 1HB ARG 7 1HB ARG 7 12.728 0.625 3.717 47 2HB ARG 7 2HB ARG 7 12.245 1.903 4.827 48 1HG ARG 7 1HG ARG 7 10.990 0.504 6.109 49 2HG ARG 7 2HG ARG 7 10.469 -0.470 4.738 50 1HD ARG 7 1HD ARG 7 12.278 -1.869 4.874 51 2HD ARG 7 2HD ARG 7 13.356 -0.590 5.423 52 HE ARG 7 HE ARG 7 11.367 -1.335 7.385 53 1HH1 ARG 7 1HH1 ARG 7 14.526 -2.077 6.069 54 2HH1 ARG 7 2HH1 ARG 7 15.078 -2.834 7.522 55 1HH2 ARG 7 1HH2 ARG 7 12.127 -2.331 9.258 56 2HH2 ARG 7 2HH2 ARG 7 13.732 -2.979 9.313 57 HA PRO 8 HA PRO 8 12.081 4.287 0.415 58 1HB PRO 8 1HB PRO 8 12.558 6.673 1.645 59 2HB PRO 8 2HB PRO 8 10.956 6.132 1.125 60 1HG PRO 8 1HG PRO 8 12.072 6.320 3.857 61 2HG PRO 8 2HG PRO 8 10.386 6.377 3.322 62 1HD PRO 8 1HD PRO 8 11.735 4.142 4.466 63 2HD PRO 8 2HD PRO 8 10.113 4.153 3.740 64 H ASP 9 H ASP 9 13.856 2.536 1.513 65 HA ASP 9 HA ASP 9 16.045 2.093 2.081 66 1HB ASP 9 1HB ASP 9 17.675 3.196 0.584 67 2HB ASP 9 2HB ASP 9 16.262 2.600 -0.285 68 H LYS 10 H LYS 10 16.318 2.594 4.204 69 HA LYS 10 HA LYS 10 16.549 5.175 5.303 70 1HB LYS 10 1HB LYS 10 16.216 2.947 6.531 71 2HB LYS 10 2HB LYS 10 17.965 2.750 6.403 72 1HG LYS 10 1HG LYS 10 18.203 5.035 7.469 73 2HG LYS 10 2HG LYS 10 16.467 4.991 7.782 74 1HD LYS 10 1HD LYS 10 17.390 4.142 9.775 75 2HD LYS 10 2HD LYS 10 16.948 2.685 8.884 76 1HE LYS 10 1HE LYS 10 19.452 3.072 7.923 77 2HE LYS 10 2HE LYS 10 19.636 3.762 9.535 78 1HZ LYS 10 1HZ LYS 10 18.462 1.636 10.301 79 2HZ LYS 10 2HZ LYS 10 18.881 1.014 8.777 80 3HZ LYS 10 3HZ LYS 10 20.095 1.529 9.843 No H/Q in entry = 80 Start of MODEL 13 1 H1 LEU 1 H1 LEU 1 -4.683 -0.470 -5.109 2 H2 LEU 1 H2 LEU 1 -5.268 1.052 -5.585 3 H3 LEU 1 H3 LEU 1 -3.710 0.907 -4.923 4 HA LEU 1 HA LEU 1 -4.940 1.728 -3.157 5 1HB LEU 1 1HB LEU 1 -7.109 1.016 -4.558 6 2HB LEU 1 2HB LEU 1 -7.095 -0.324 -3.409 7 HG LEU 1 HG LEU 1 -6.783 1.517 -1.602 8 1HD1 LEU 1 1HD1 LEU 1 -6.343 3.298 -3.338 9 2HD1 LEU 1 2HD1 LEU 1 -8.039 3.174 -3.807 10 3HD1 LEU 1 3HD1 LEU 1 -7.611 3.711 -2.182 11 1HD2 LEU 1 1HD2 LEU 1 -8.920 0.126 -2.394 12 2HD2 LEU 1 2HD2 LEU 1 -9.064 1.422 -1.206 13 3HD2 LEU 1 3HD2 LEU 1 -9.474 1.723 -2.894 14 H GLY 2 H GLY 2 -3.187 0.841 -2.051 15 1HA GLY 2 1HA GLY 2 -3.260 -1.991 -1.306 16 2HA GLY 2 2HA GLY 2 -3.418 -0.819 0.000 17 H ALA 3 H ALA 3 -1.319 -1.987 -2.578 18 HA ALA 3 HA ALA 3 0.966 -1.966 -2.836 19 1HB ALA 3 1HB ALA 3 2.062 0.072 -2.628 20 2HB ALA 3 2HB ALA 3 1.163 0.525 -1.179 21 3HB ALA 3 3HB ALA 3 0.382 0.593 -2.759 22 H SER 4 H SER 4 3.018 -2.161 -1.660 23 HA SER 4 HA SER 4 2.621 -2.845 1.194 24 1HB SER 4 1HB SER 4 4.673 -4.318 -0.380 25 2HB SER 4 2HB SER 4 3.684 -4.865 0.970 26 HG SER 4 HG SER 4 3.071 -4.674 -1.765 27 H TRP 5 H TRP 5 4.478 -2.673 2.524 28 HA TRP 5 HA TRP 5 6.240 -0.505 1.649 29 1HB TRP 5 1HB TRP 5 4.872 -0.725 3.933 30 2HB TRP 5 2HB TRP 5 6.340 -1.568 4.426 31 HD1 TRP 5 HD1 TRP 5 5.335 1.755 2.735 32 HE1 TRP 5 HE1 TRP 5 7.048 3.559 3.438 33 HE3 TRP 5 HE3 TRP 5 8.517 -1.103 5.502 34 HZ2 TRP 5 HZ2 TRP 5 9.463 3.747 4.979 35 HZ3 TRP 5 HZ3 TRP 5 10.507 -0.102 6.576 36 HH2 TRP 5 HH2 TRP 5 10.988 2.319 6.320 37 H HIS 6 H HIS 6 8.482 -0.588 2.594 38 HA HIS 6 HA HIS 6 9.767 -3.072 3.073 39 1HB HIS 6 1HB HIS 6 9.282 -2.504 0.344 40 2HB HIS 6 2HB HIS 6 10.987 -2.156 0.612 41 HD1 HIS 6 HD1 HIS 6 11.852 -4.287 -0.571 42 HD2 HIS 6 HD2 HIS 6 9.213 -5.080 2.557 43 HE1 HIS 6 HE1 HIS 6 11.979 -6.780 -0.143 44 H ARG 7 H ARG 7 10.105 0.196 1.776 45 HA ARG 7 HA ARG 7 11.716 1.154 3.859 46 1HB ARG 7 1HB ARG 7 13.176 -0.333 1.819 47 2HB ARG 7 2HB ARG 7 13.728 1.339 1.918 48 1HG ARG 7 1HG ARG 7 14.401 1.130 4.134 49 2HG ARG 7 2HG ARG 7 13.300 -0.209 4.450 50 1HD ARG 7 1HD ARG 7 14.726 -1.779 3.550 51 2HD ARG 7 2HD ARG 7 15.430 -0.640 2.409 52 HE ARG 7 HE ARG 7 17.045 -0.143 3.994 53 1HH1 ARG 7 1HH1 ARG 7 14.320 -1.687 5.560 54 2HH1 ARG 7 2HH1 ARG 7 15.119 -1.798 7.091 55 1HH2 ARG 7 1HH2 ARG 7 18.048 -0.308 6.007 56 2HH2 ARG 7 2HH2 ARG 7 17.211 -1.025 7.344 57 HA PRO 8 HA PRO 8 10.691 4.831 1.642 58 1HB PRO 8 1HB PRO 8 12.380 6.621 2.822 59 2HB PRO 8 2HB PRO 8 10.953 5.934 3.613 60 1HG PRO 8 1HG PRO 8 13.814 5.359 4.083 61 2HG PRO 8 2HG PRO 8 12.435 5.176 5.175 62 1HD PRO 8 1HD PRO 8 13.736 3.107 3.708 63 2HD PRO 8 2HD PRO 8 12.236 2.965 4.652 64 H ASP 9 H ASP 9 12.104 3.403 -0.068 65 HA ASP 9 HA ASP 9 13.395 3.528 -1.965 66 1HB ASP 9 1HB ASP 9 12.307 5.872 -2.012 67 2HB ASP 9 2HB ASP 9 13.861 6.452 -1.412 68 H LYS 10 H LYS 10 14.810 2.287 -0.386 69 HA LYS 10 HA LYS 10 17.026 3.460 0.883 70 1HB LYS 10 1HB LYS 10 17.992 1.179 0.828 71 2HB LYS 10 2HB LYS 10 16.322 1.180 1.387 72 1HG LYS 10 1HG LYS 10 15.542 0.501 -0.827 73 2HG LYS 10 2HG LYS 10 17.183 0.600 -1.463 74 1HD LYS 10 1HD LYS 10 17.766 -1.092 0.432 75 2HD LYS 10 2HD LYS 10 16.029 -1.397 0.471 76 1HE LYS 10 1HE LYS 10 16.294 -1.621 -2.135 77 2HE LYS 10 2HE LYS 10 17.990 -1.910 -1.747 78 1HZ LYS 10 1HZ LYS 10 17.153 -3.612 -0.119 79 2HZ LYS 10 2HZ LYS 10 15.625 -3.450 -0.845 80 3HZ LYS 10 3HZ LYS 10 16.949 -4.003 -1.757 No H/Q in entry = 80 Start of MODEL 14 1 H1 LEU 1 H1 LEU 1 -2.653 0.118 -4.392 2 H2 LEU 1 H2 LEU 1 -3.718 1.371 -4.808 3 H3 LEU 1 H3 LEU 1 -3.113 1.263 -3.224 4 HA LEU 1 HA LEU 1 -5.349 0.476 -3.206 5 1HB LEU 1 1HB LEU 1 -4.743 -0.351 -5.800 6 2HB LEU 1 2HB LEU 1 -4.906 -1.866 -4.916 7 HG LEU 1 HG LEU 1 -7.076 -1.166 -5.837 8 1HD1 LEU 1 1HD1 LEU 1 -6.834 -2.267 -3.522 9 2HD1 LEU 1 2HD1 LEU 1 -7.165 -0.665 -2.860 10 3HD1 LEU 1 3HD1 LEU 1 -8.368 -1.468 -3.870 11 1HD2 LEU 1 1HD2 LEU 1 -6.255 1.379 -5.427 12 2HD2 LEU 1 2HD2 LEU 1 -7.953 0.941 -5.612 13 3HD2 LEU 1 3HD2 LEU 1 -7.272 1.165 -4.001 14 H GLY 2 H GLY 2 -2.995 -2.058 -4.086 15 1HA GLY 2 1HA GLY 2 -3.190 -4.114 -2.603 16 2HA GLY 2 2HA GLY 2 -3.032 -2.973 -1.270 17 H ALA 3 H ALA 3 -1.062 -1.364 -1.793 18 HA ALA 3 HA ALA 3 1.227 -2.806 -2.906 19 1HB ALA 3 1HB ALA 3 2.312 -0.776 -3.017 20 2HB ALA 3 2HB ALA 3 1.513 -0.150 -1.573 21 3HB ALA 3 3HB ALA 3 0.639 -0.222 -3.104 22 H SER 4 H SER 4 3.258 -2.886 -1.677 23 HA SER 4 HA SER 4 2.761 -3.286 1.215 24 1HB SER 4 1HB SER 4 3.246 -5.364 -0.225 25 2HB SER 4 2HB SER 4 4.885 -4.734 -0.364 26 HG SER 4 HG SER 4 3.734 -6.041 1.676 27 H TRP 5 H TRP 5 4.518 -2.886 2.626 28 HA TRP 5 HA TRP 5 6.191 -0.674 1.685 29 1HB TRP 5 1HB TRP 5 4.671 -0.792 3.877 30 2HB TRP 5 2HB TRP 5 6.144 -1.495 4.546 31 HD1 TRP 5 HD1 TRP 5 5.027 1.619 2.569 32 HE1 TRP 5 HE1 TRP 5 6.584 3.580 3.219 33 HE3 TRP 5 HE3 TRP 5 8.263 -0.830 5.644 34 HZ2 TRP 5 HZ2 TRP 5 8.913 4.029 4.845 35 HZ3 TRP 5 HZ3 TRP 5 10.129 0.368 6.732 36 HH2 TRP 5 HH2 TRP 5 10.463 2.794 6.339 37 H HIS 6 H HIS 6 8.370 -0.650 1.822 38 HA HIS 6 HA HIS 6 9.743 -3.075 2.785 39 1HB HIS 6 1HB HIS 6 9.692 -1.978 0.059 40 2HB HIS 6 2HB HIS 6 11.321 -2.219 0.683 41 HD1 HIS 6 HD1 HIS 6 12.180 -4.589 0.785 42 HD2 HIS 6 HD2 HIS 6 8.068 -4.435 0.120 43 HE1 HIS 6 HE1 HIS 6 11.445 -6.961 0.293 44 H ARG 7 H ARG 7 10.127 0.263 1.657 45 HA ARG 7 HA ARG 7 11.304 1.327 3.922 46 1HB ARG 7 1HB ARG 7 13.182 -0.307 2.403 47 2HB ARG 7 2HB ARG 7 13.722 1.370 2.499 48 1HG ARG 7 1HG ARG 7 13.731 1.354 4.863 49 2HG ARG 7 2HG ARG 7 12.740 -0.103 4.942 50 1HD ARG 7 1HD ARG 7 14.517 -1.495 4.575 51 2HD ARG 7 2HD ARG 7 15.316 -0.360 3.491 52 HE ARG 7 HE ARG 7 15.440 0.756 6.041 53 1HH1 ARG 7 1HH1 ARG 7 16.582 -2.130 4.424 54 2HH1 ARG 7 2HH1 ARG 7 17.976 -2.282 5.434 55 1HH2 ARG 7 1HH2 ARG 7 17.270 0.522 7.336 56 2HH2 ARG 7 2HH2 ARG 7 18.364 -0.793 7.071 57 HA PRO 8 HA PRO 8 10.918 4.833 1.256 58 1HB PRO 8 1HB PRO 8 12.263 6.710 2.708 59 2HB PRO 8 2HB PRO 8 10.674 6.067 3.151 60 1HG PRO 8 1HG PRO 8 13.309 5.553 4.383 61 2HG PRO 8 2HG PRO 8 11.692 5.422 5.089 62 1HD PRO 8 1HD PRO 8 13.324 3.282 4.132 63 2HD PRO 8 2HD PRO 8 11.640 3.179 4.684 64 H ASP 9 H ASP 9 12.734 3.290 0.088 65 HA ASP 9 HA ASP 9 15.363 4.369 -0.135 66 1HB ASP 9 1HB ASP 9 15.505 2.949 -2.190 67 2HB ASP 9 2HB ASP 9 14.968 2.063 -0.762 68 H LYS 10 H LYS 10 15.873 6.258 -0.997 69 HA LYS 10 HA LYS 10 14.063 7.643 -2.788 70 1HB LYS 10 1HB LYS 10 16.617 8.310 -1.386 71 2HB LYS 10 2HB LYS 10 16.171 9.253 -2.809 72 1HG LYS 10 1HG LYS 10 13.932 9.669 -1.777 73 2HG LYS 10 2HG LYS 10 14.486 8.838 -0.324 74 1HD LYS 10 1HD LYS 10 15.867 10.560 0.303 75 2HD LYS 10 2HD LYS 10 16.243 11.002 -1.363 76 1HE LYS 10 1HE LYS 10 13.437 11.409 -0.426 77 2HE LYS 10 2HE LYS 10 14.667 12.529 0.162 78 1HZ LYS 10 1HZ LYS 10 15.335 12.878 -2.171 79 2HZ LYS 10 2HZ LYS 10 14.036 11.911 -2.673 80 3HZ LYS 10 3HZ LYS 10 13.740 13.373 -1.860 No H/Q in entry = 80 Start of MODEL 15 1 H1 LEU 1 H1 LEU 1 -3.910 -0.510 -4.015 2 H2 LEU 1 H2 LEU 1 -4.305 0.900 -4.875 3 H3 LEU 1 H3 LEU 1 -2.724 0.673 -4.303 4 HA LEU 1 HA LEU 1 -3.807 2.226 -2.869 5 1HB LEU 1 1HB LEU 1 -6.106 1.047 -3.563 6 2HB LEU 1 2HB LEU 1 -5.831 0.192 -2.046 7 HG LEU 1 HG LEU 1 -5.772 3.209 -2.328 8 1HD1 LEU 1 1HD1 LEU 1 -8.024 1.878 -2.658 9 2HD1 LEU 1 2HD1 LEU 1 -7.928 1.678 -0.908 10 3HD1 LEU 1 3HD1 LEU 1 -7.988 3.295 -1.609 11 1HD2 LEU 1 1HD2 LEU 1 -5.473 1.254 -0.060 12 2HD2 LEU 1 2HD2 LEU 1 -4.509 2.685 -0.425 13 3HD2 LEU 1 3HD2 LEU 1 -6.129 2.862 0.250 14 H GLY 2 H GLY 2 -4.191 -1.250 -2.158 15 1HA GLY 2 1HA GLY 2 -3.297 -2.581 -0.503 16 2HA GLY 2 2HA GLY 2 -3.237 -1.130 0.494 17 H ALA 3 H ALA 3 -1.534 -2.824 -2.126 18 HA ALA 3 HA ALA 3 0.704 -3.022 -2.624 19 1HB ALA 3 1HB ALA 3 2.095 -0.906 -1.842 20 2HB ALA 3 2HB ALA 3 0.986 -0.807 -3.210 21 3HB ALA 3 3HB ALA 3 0.487 -0.214 -1.626 22 H SER 4 H SER 4 3.003 -2.647 -1.458 23 HA SER 4 HA SER 4 2.719 -3.494 1.361 24 1HB SER 4 1HB SER 4 4.799 -4.966 0.814 25 2HB SER 4 2HB SER 4 3.199 -5.551 0.364 26 HG SER 4 HG SER 4 5.273 -5.105 -1.205 27 H TRP 5 H TRP 5 4.566 -3.118 2.675 28 HA TRP 5 HA TRP 5 6.065 -0.753 1.798 29 1HB TRP 5 1HB TRP 5 4.679 -1.105 4.066 30 2HB TRP 5 2HB TRP 5 6.235 -1.740 4.598 31 HD1 TRP 5 HD1 TRP 5 4.788 1.406 2.897 32 HE1 TRP 5 HE1 TRP 5 6.249 3.426 3.585 33 HE3 TRP 5 HE3 TRP 5 8.372 -0.996 5.601 34 HZ2 TRP 5 HZ2 TRP 5 8.639 3.938 5.094 35 HZ3 TRP 5 HZ3 TRP 5 10.219 0.262 6.654 36 HH2 TRP 5 HH2 TRP 5 10.363 2.726 6.406 37 H HIS 6 H HIS 6 8.273 -0.605 1.975 38 HA HIS 6 HA HIS 6 9.775 -3.056 2.615 39 1HB HIS 6 1HB HIS 6 9.613 -1.643 0.025 40 2HB HIS 6 2HB HIS 6 11.249 -1.991 0.572 41 HD1 HIS 6 HD1 HIS 6 12.019 -4.155 -0.383 42 HD2 HIS 6 HD2 HIS 6 7.963 -4.271 0.572 43 HE1 HIS 6 HE1 HIS 6 11.218 -6.492 -0.942 44 H ARG 7 H ARG 7 10.127 0.332 1.633 45 HA ARG 7 HA ARG 7 11.175 1.434 3.914 46 1HB ARG 7 1HB ARG 7 13.177 -0.239 2.542 47 2HB ARG 7 2HB ARG 7 13.716 1.414 2.831 48 1HG ARG 7 1HG ARG 7 13.720 1.163 5.104 49 2HG ARG 7 2HG ARG 7 12.324 0.085 5.093 50 1HD ARG 7 1HD ARG 7 14.170 -1.277 5.731 51 2HD ARG 7 2HD ARG 7 13.856 -1.665 4.042 52 HE ARG 7 HE ARG 7 15.788 0.427 4.265 53 1HH1 ARG 7 1HH1 ARG 7 15.379 -3.033 4.614 54 2HH1 ARG 7 2HH1 ARG 7 17.036 -3.378 4.260 55 1HH2 ARG 7 1HH2 ARG 7 17.940 -0.069 3.806 56 2HH2 ARG 7 2HH2 ARG 7 18.476 -1.716 3.806 57 HA PRO 8 HA PRO 8 11.100 4.797 1.031 58 1HB PRO 8 1HB PRO 8 12.154 6.769 2.595 59 2HB PRO 8 2HB PRO 8 10.525 6.104 2.802 60 1HG PRO 8 1HG PRO 8 12.924 5.725 4.478 61 2HG PRO 8 2HG PRO 8 11.216 5.553 4.903 62 1HD PRO 8 1HD PRO 8 13.069 3.452 4.305 63 2HD PRO 8 2HD PRO 8 11.327 3.295 4.612 64 H ASP 9 H ASP 9 13.107 3.249 0.254 65 HA ASP 9 HA ASP 9 15.026 5.064 -0.835 66 1HB ASP 9 1HB ASP 9 15.819 4.516 1.608 67 2HB ASP 9 2HB ASP 9 16.315 2.981 0.895 68 H LYS 10 H LYS 10 14.112 4.071 -2.700 69 HA LYS 10 HA LYS 10 14.732 1.232 -3.129 70 1HB LYS 10 1HB LYS 10 12.500 2.548 -3.774 71 2HB LYS 10 2HB LYS 10 13.427 2.885 -5.236 72 1HG LYS 10 1HG LYS 10 13.467 0.079 -4.238 73 2HG LYS 10 2HG LYS 10 11.960 0.649 -4.957 74 1HD LYS 10 1HD LYS 10 12.903 0.936 -7.049 75 2HD LYS 10 2HD LYS 10 14.512 1.247 -6.394 76 1HE LYS 10 1HE LYS 10 14.939 -1.042 -6.025 77 2HE LYS 10 2HE LYS 10 13.230 -1.468 -6.122 78 1HZ LYS 10 1HZ LYS 10 14.878 -0.459 -8.379 79 2HZ LYS 10 2HZ LYS 10 14.439 -2.082 -8.133 80 3HZ LYS 10 3HZ LYS 10 13.246 -0.923 -8.462 No H/Q in entry = 80 Start of MODEL 16 1 H1 LEU 1 H1 LEU 1 -2.275 -1.947 1.033 2 H2 LEU 1 H2 LEU 1 -2.470 -0.415 1.736 3 H3 LEU 1 H3 LEU 1 -3.587 -1.650 2.070 4 HA LEU 1 HA LEU 1 -4.597 -1.515 0.026 5 1HB LEU 1 1HB LEU 1 -3.764 1.095 1.173 6 2HB LEU 1 2HB LEU 1 -4.409 1.148 -0.467 7 HG LEU 1 HG LEU 1 -5.803 -0.280 1.809 8 1HD1 LEU 1 1HD1 LEU 1 -5.975 2.572 0.843 9 2HD1 LEU 1 2HD1 LEU 1 -7.362 1.785 1.597 10 3HD1 LEU 1 3HD1 LEU 1 -5.860 1.976 2.499 11 1HD2 LEU 1 1HD2 LEU 1 -6.584 0.569 -0.993 12 2HD2 LEU 1 2HD2 LEU 1 -6.514 -1.071 -0.348 13 3HD2 LEU 1 3HD2 LEU 1 -7.759 0.044 0.214 14 H GLY 2 H GLY 2 -3.559 -2.576 -1.616 15 1HA GLY 2 1HA GLY 2 -1.973 -0.899 -3.431 16 2HA GLY 2 2HA GLY 2 -2.755 -2.422 -3.843 17 H ALA 3 H ALA 3 0.160 -1.003 -3.363 18 HA ALA 3 HA ALA 3 1.575 -3.494 -3.340 19 1HB ALA 3 1HB ALA 3 2.729 -0.734 -2.905 20 2HB ALA 3 2HB ALA 3 2.357 -1.392 -4.498 21 3HB ALA 3 3HB ALA 3 3.573 -2.170 -3.484 22 H SER 4 H SER 4 3.729 -3.213 -1.787 23 HA SER 4 HA SER 4 2.678 -2.980 0.971 24 1HB SER 4 1HB SER 4 4.503 -4.785 1.434 25 2HB SER 4 2HB SER 4 2.958 -5.291 0.757 26 HG SER 4 HG SER 4 5.469 -5.009 -0.479 27 H TRP 5 H TRP 5 4.427 -2.722 2.577 28 HA TRP 5 HA TRP 5 6.228 -0.632 1.643 29 1HB TRP 5 1HB TRP 5 4.681 -0.686 3.801 30 2HB TRP 5 2HB TRP 5 6.101 -1.466 4.499 31 HD1 TRP 5 HD1 TRP 5 5.144 1.735 2.583 32 HE1 TRP 5 HE1 TRP 5 6.804 3.600 3.256 33 HE3 TRP 5 HE3 TRP 5 8.290 -0.940 5.561 34 HZ2 TRP 5 HZ2 TRP 5 9.168 3.899 4.858 35 HZ3 TRP 5 HZ3 TRP 5 10.227 0.140 6.648 36 HH2 TRP 5 HH2 TRP 5 10.676 2.557 6.304 37 H HIS 6 H HIS 6 8.413 -0.618 1.963 38 HA HIS 6 HA HIS 6 9.725 -3.063 2.920 39 1HB HIS 6 1HB HIS 6 9.618 -2.164 0.144 40 2HB HIS 6 2HB HIS 6 11.276 -2.277 0.729 41 HD1 HIS 6 HD1 HIS 6 12.249 -4.596 1.026 42 HD2 HIS 6 HD2 HIS 6 8.130 -4.680 0.383 43 HE1 HIS 6 HE1 HIS 6 11.620 -7.031 0.726 44 H ARG 7 H ARG 7 10.183 0.210 1.634 45 HA ARG 7 HA ARG 7 11.478 1.243 3.891 46 1HB ARG 7 1HB ARG 7 13.218 -0.299 2.116 47 2HB ARG 7 2HB ARG 7 13.764 1.368 2.297 48 1HG ARG 7 1HG ARG 7 14.176 1.138 4.550 49 2HG ARG 7 2HG ARG 7 12.909 -0.069 4.767 50 1HD ARG 7 1HD ARG 7 14.295 -1.805 4.263 51 2HD ARG 7 2HD ARG 7 15.139 -0.901 3.011 52 HE ARG 7 HE ARG 7 15.752 0.025 5.673 53 1HH1 ARG 7 1HH1 ARG 7 16.531 -2.345 3.217 54 2HH1 ARG 7 2HH1 ARG 7 18.131 -2.609 3.819 55 1HH2 ARG 7 1HH2 ARG 7 17.844 -0.349 6.423 56 2HH2 ARG 7 2HH2 ARG 7 18.869 -1.490 5.619 57 HA PRO 8 HA PRO 8 10.817 4.837 1.401 58 1HB PRO 8 1HB PRO 8 12.275 6.677 2.790 59 2HB PRO 8 2HB PRO 8 10.738 6.001 3.352 60 1HG PRO 8 1HG PRO 8 13.480 5.469 4.318 61 2HG PRO 8 2HG PRO 8 11.937 5.304 5.165 62 1HD PRO 8 1HD PRO 8 13.482 3.208 3.999 63 2HD PRO 8 2HD PRO 8 11.847 3.075 4.689 64 H ASP 9 H ASP 9 12.541 3.354 0.021 65 HA ASP 9 HA ASP 9 14.579 5.285 -0.896 66 1HB ASP 9 1HB ASP 9 14.993 2.289 -0.740 67 2HB ASP 9 2HB ASP 9 16.166 3.491 -1.279 68 H LYS 10 H LYS 10 14.134 5.852 -2.909 69 HA LYS 10 HA LYS 10 13.271 3.794 -4.826 70 1HB LYS 10 1HB LYS 10 11.328 5.262 -3.821 71 2HB LYS 10 2HB LYS 10 11.951 6.480 -4.936 72 1HG LYS 10 1HG LYS 10 11.487 5.175 -6.828 73 2HG LYS 10 2HG LYS 10 11.432 3.676 -5.899 74 1HD LYS 10 1HD LYS 10 9.170 3.987 -6.101 75 2HD LYS 10 2HD LYS 10 9.421 5.018 -4.693 76 1HE LYS 10 1HE LYS 10 8.295 6.499 -6.072 77 2HE LYS 10 2HE LYS 10 9.958 6.840 -6.553 78 1HZ LYS 10 1HZ LYS 10 8.460 4.713 -7.921 79 2HZ LYS 10 2HZ LYS 10 8.176 6.334 -8.342 80 3HZ LYS 10 3HZ LYS 10 9.732 5.672 -8.499 No H/Q in entry = 80 Start of MODEL 17 1 H1 LEU 1 H1 LEU 1 -2.481 -8.191 -0.583 2 H2 LEU 1 H2 LEU 1 -2.535 -9.801 -1.122 3 H3 LEU 1 H3 LEU 1 -1.072 -8.942 -1.167 4 HA LEU 1 HA LEU 1 -1.746 -8.856 -3.360 5 1HB LEU 1 1HB LEU 1 -4.148 -9.656 -2.440 6 2HB LEU 1 2HB LEU 1 -4.523 -7.962 -2.762 7 HG LEU 1 HG LEU 1 -3.358 -8.374 -5.051 8 1HD1 LEU 1 1HD1 LEU 1 -3.635 -11.120 -3.906 9 2HD1 LEU 1 2HD1 LEU 1 -3.960 -10.911 -5.626 10 3HD1 LEU 1 3HD1 LEU 1 -2.386 -10.467 -4.966 11 1HD2 LEU 1 1HD2 LEU 1 -6.034 -9.608 -4.326 12 2HD2 LEU 1 2HD2 LEU 1 -5.748 -7.951 -4.858 13 3HD2 LEU 1 3HD2 LEU 1 -5.503 -9.292 -5.977 14 H GLY 2 H GLY 2 -1.195 -7.036 -4.402 15 1HA GLY 2 1HA GLY 2 -2.037 -4.436 -3.277 16 2HA GLY 2 2HA GLY 2 -1.551 -4.709 -4.949 17 H ALA 3 H ALA 3 -0.470 -2.685 -3.308 18 HA ALA 3 HA ALA 3 2.340 -3.299 -3.565 19 1HB ALA 3 1HB ALA 3 2.632 -0.953 -2.699 20 2HB ALA 3 2HB ALA 3 0.876 -0.840 -2.589 21 3HB ALA 3 3HB ALA 3 1.647 -1.073 -4.158 22 H SER 4 H SER 4 3.854 -2.678 -1.781 23 HA SER 4 HA SER 4 2.850 -3.063 0.931 24 1HB SER 4 1HB SER 4 4.762 -4.842 1.206 25 2HB SER 4 2HB SER 4 3.187 -5.340 0.598 26 HG SER 4 HG SER 4 4.170 -5.916 -1.156 27 H TRP 5 H TRP 5 4.442 -2.650 2.538 28 HA TRP 5 HA TRP 5 6.300 -0.595 1.644 29 1HB TRP 5 1HB TRP 5 4.654 -0.589 3.732 30 2HB TRP 5 2HB TRP 5 6.045 -1.341 4.515 31 HD1 TRP 5 HD1 TRP 5 5.145 1.797 2.478 32 HE1 TRP 5 HE1 TRP 5 6.784 3.683 3.147 33 HE3 TRP 5 HE3 TRP 5 8.212 -0.790 5.611 34 HZ2 TRP 5 HZ2 TRP 5 9.105 4.029 4.805 35 HZ3 TRP 5 HZ3 TRP 5 10.117 0.321 6.722 36 HH2 TRP 5 HH2 TRP 5 10.574 2.727 6.326 37 H HIS 6 H HIS 6 8.432 -0.719 1.672 38 HA HIS 6 HA HIS 6 9.720 -3.087 2.877 39 1HB HIS 6 1HB HIS 6 9.852 -2.054 0.104 40 2HB HIS 6 2HB HIS 6 11.400 -2.482 0.828 41 HD1 HIS 6 HD1 HIS 6 11.183 -4.973 2.194 42 HD2 HIS 6 HD2 HIS 6 8.690 -4.254 -1.070 43 HE1 HIS 6 HE1 HIS 6 10.377 -7.237 1.395 44 H ARG 7 H ARG 7 10.164 0.201 1.647 45 HA ARG 7 HA ARG 7 11.391 1.247 3.918 46 1HB ARG 7 1HB ARG 7 13.212 -0.301 2.234 47 2HB ARG 7 2HB ARG 7 13.734 1.375 2.401 48 1HG ARG 7 1HG ARG 7 14.016 1.208 4.690 49 2HG ARG 7 2HG ARG 7 12.812 -0.071 4.850 50 1HD ARG 7 1HD ARG 7 14.934 -1.115 5.197 51 2HD ARG 7 2HD ARG 7 14.415 -1.578 3.581 52 HE ARG 7 HE ARG 7 16.253 -0.454 2.746 53 1HH1 ARG 7 1HH1 ARG 7 15.552 0.737 5.961 54 2HH1 ARG 7 2HH1 ARG 7 16.968 1.729 6.026 55 1HH2 ARG 7 1HH2 ARG 7 18.089 0.851 2.873 56 2HH2 ARG 7 2HH2 ARG 7 18.394 1.792 4.294 57 HA PRO 8 HA PRO 8 10.795 4.819 1.394 58 1HB PRO 8 1HB PRO 8 12.275 6.666 2.752 59 2HB PRO 8 2HB PRO 8 10.732 6.015 3.325 60 1HG PRO 8 1HG PRO 8 13.472 5.462 4.289 61 2HG PRO 8 2HG PRO 8 11.929 5.342 5.149 62 1HD PRO 8 1HD PRO 8 13.428 3.191 4.032 63 2HD PRO 8 2HD PRO 8 11.784 3.109 4.706 64 H ASP 9 H ASP 9 12.515 3.295 0.038 65 HA ASP 9 HA ASP 9 14.975 4.781 -0.511 66 1HB ASP 9 1HB ASP 9 15.426 2.910 -2.117 67 2HB ASP 9 2HB ASP 9 15.206 2.376 -0.449 68 H LYS 10 H LYS 10 14.148 6.678 -1.435 69 HA LYS 10 HA LYS 10 13.494 8.044 -3.166 70 1HB LYS 10 1HB LYS 10 15.113 6.353 -4.356 71 2HB LYS 10 2HB LYS 10 13.625 5.732 -5.072 72 1HG LYS 10 1HG LYS 10 14.018 8.689 -5.087 73 2HG LYS 10 2HG LYS 10 15.001 7.736 -6.198 74 1HD LYS 10 1HD LYS 10 12.094 7.087 -6.062 75 2HD LYS 10 2HD LYS 10 12.547 8.594 -6.858 76 1HE LYS 10 1HE LYS 10 13.760 5.896 -7.515 77 2HE LYS 10 2HE LYS 10 12.443 6.636 -8.424 78 1HZ LYS 10 1HZ LYS 10 14.031 8.635 -8.563 79 2HZ LYS 10 2HZ LYS 10 15.245 7.511 -8.177 80 3HZ LYS 10 3HZ LYS 10 14.307 7.305 -9.579 No H/Q in entry = 80 Start of MODEL 18 1 H1 LEU 1 H1 LEU 1 -3.600 -5.597 -7.531 2 H2 LEU 1 H2 LEU 1 -4.114 -4.361 -8.579 3 H3 LEU 1 H3 LEU 1 -3.171 -5.638 -9.175 4 HA LEU 1 HA LEU 1 -1.241 -4.887 -8.173 5 1HB LEU 1 1HB LEU 1 -2.983 -2.703 -9.256 6 2HB LEU 1 2HB LEU 1 -1.431 -2.267 -8.539 7 HG LEU 1 HG LEU 1 -1.548 -4.519 -10.521 8 1HD1 LEU 1 1HD1 LEU 1 -1.587 -1.554 -11.145 9 2HD1 LEU 1 2HD1 LEU 1 -1.057 -2.777 -12.300 10 3HD1 LEU 1 3HD1 LEU 1 -2.719 -2.783 -11.709 11 1HD2 LEU 1 1HD2 LEU 1 0.504 -2.384 -9.848 12 2HD2 LEU 1 2HD2 LEU 1 0.530 -4.049 -9.268 13 3HD2 LEU 1 3HD2 LEU 1 0.743 -3.711 -10.986 14 H GLY 2 H GLY 2 -1.490 -5.501 -5.941 15 1HA GLY 2 1HA GLY 2 -1.768 -5.129 -3.663 16 2HA GLY 2 2HA GLY 2 -2.694 -3.681 -4.050 17 H ALA 3 H ALA 3 -0.248 -4.451 -2.270 18 HA ALA 3 HA ALA 3 1.960 -2.923 -3.188 19 1HB ALA 3 1HB ALA 3 -0.016 -1.517 -1.389 20 2HB ALA 3 2HB ALA 3 0.648 -0.955 -2.924 21 3HB ALA 3 3HB ALA 3 1.678 -1.039 -1.494 22 H SER 4 H SER 4 3.410 -2.307 -1.252 23 HA SER 4 HA SER 4 3.058 -3.801 1.185 24 1HB SER 4 1HB SER 4 5.232 -4.713 -0.713 25 2HB SER 4 2HB SER 4 4.924 -5.332 0.907 26 HG SER 4 HG SER 4 2.785 -5.886 0.089 27 H TRP 5 H TRP 5 4.742 -3.440 2.694 28 HA TRP 5 HA TRP 5 6.031 -0.861 2.277 29 1HB TRP 5 1HB TRP 5 4.750 -1.833 4.415 30 2HB TRP 5 2HB TRP 5 6.382 -2.373 4.810 31 HD1 TRP 5 HD1 TRP 5 4.630 0.887 3.666 32 HE1 TRP 5 HE1 TRP 5 5.830 2.871 4.802 33 HE3 TRP 5 HE3 TRP 5 8.309 -1.625 6.119 34 HZ2 TRP 5 HZ2 TRP 5 8.074 3.320 6.536 35 HZ3 TRP 5 HZ3 TRP 5 9.960 -0.414 7.513 36 HH2 TRP 5 HH2 TRP 5 9.850 2.055 7.724 37 H HIS 6 H HIS 6 8.040 -0.649 1.670 38 HA HIS 6 HA HIS 6 9.949 -2.863 2.145 39 1HB HIS 6 1HB HIS 6 9.129 -1.596 -0.320 40 2HB HIS 6 2HB HIS 6 10.857 -1.369 -0.072 41 HD1 HIS 6 HD1 HIS 6 11.958 -3.153 -1.443 42 HD2 HIS 6 HD2 HIS 6 8.713 -4.644 0.709 43 HE1 HIS 6 HE1 HIS 6 11.933 -5.656 -1.827 44 H ARG 7 H ARG 7 9.294 0.470 2.550 45 HA ARG 7 HA ARG 7 10.412 1.967 3.930 46 1HB ARG 7 1HB ARG 7 12.979 0.443 3.411 47 2HB ARG 7 2HB ARG 7 12.753 1.780 4.528 48 1HG ARG 7 1HG ARG 7 11.401 0.511 5.975 49 2HG ARG 7 2HG ARG 7 11.124 -0.743 4.766 50 1HD ARG 7 1HD ARG 7 12.753 -1.769 6.051 51 2HD ARG 7 2HD ARG 7 13.759 -0.951 4.860 52 HE ARG 7 HE ARG 7 13.461 0.870 6.911 53 1HH1 ARG 7 1HH1 ARG 7 14.648 -2.413 6.627 54 2HH1 ARG 7 2HH1 ARG 7 15.774 -2.237 7.929 55 1HH2 ARG 7 1HH2 ARG 7 14.944 1.054 8.600 56 2HH2 ARG 7 2HH2 ARG 7 15.941 -0.293 9.037 57 HA PRO 8 HA PRO 8 11.760 4.419 0.492 58 1HB PRO 8 1HB PRO 8 12.305 6.736 1.818 59 2HB PRO 8 2HB PRO 8 10.670 6.135 1.506 60 1HG PRO 8 1HG PRO 8 12.179 6.212 4.045 61 2HG PRO 8 2HG PRO 8 10.431 6.188 3.774 62 1HD PRO 8 1HD PRO 8 12.082 3.975 4.520 63 2HD PRO 8 2HD PRO 8 10.359 3.934 4.079 64 H ASP 9 H ASP 9 13.810 2.709 1.330 65 HA ASP 9 HA ASP 9 16.202 4.193 1.955 66 1HB ASP 9 1HB ASP 9 15.809 1.769 2.576 67 2HB ASP 9 2HB ASP 9 16.036 1.376 0.872 68 H LYS 10 H LYS 10 17.144 5.470 0.517 69 HA LYS 10 HA LYS 10 17.127 4.653 -2.329 70 1HB LYS 10 1HB LYS 10 16.089 6.954 -1.362 71 2HB LYS 10 2HB LYS 10 17.754 7.468 -1.630 72 1HG LYS 10 1HG LYS 10 17.609 7.225 -3.912 73 2HG LYS 10 2HG LYS 10 16.468 5.883 -3.801 74 1HD LYS 10 1HD LYS 10 14.627 7.303 -3.498 75 2HD LYS 10 2HD LYS 10 15.633 8.648 -2.956 76 1HE LYS 10 1HE LYS 10 16.094 7.619 -5.719 77 2HE LYS 10 2HE LYS 10 14.626 8.555 -5.436 78 1HZ LYS 10 1HZ LYS 10 16.106 10.240 -4.340 79 2HZ LYS 10 2HZ LYS 10 17.430 9.389 -4.979 80 3HZ LYS 10 3HZ LYS 10 16.292 10.090 -6.022 No H/Q in entry = 80 Start of MODEL 19 1 H1 LEU 1 H1 LEU 1 3.501 4.900 -1.962 2 H2 LEU 1 H2 LEU 1 3.596 5.764 -3.421 3 H3 LEU 1 H3 LEU 1 3.471 6.595 -1.945 4 HA LEU 1 HA LEU 1 1.255 6.158 -1.694 5 1HB LEU 1 1HB LEU 1 2.072 6.578 -4.517 6 2HB LEU 1 2HB LEU 1 0.404 6.058 -4.273 7 HG LEU 1 HG LEU 1 0.432 7.921 -2.395 8 1HD1 LEU 1 1HD1 LEU 1 2.723 8.634 -4.229 9 2HD1 LEU 1 2HD1 LEU 1 1.834 9.870 -3.337 10 3HD1 LEU 1 3HD1 LEU 1 2.702 8.606 -2.465 11 1HD2 LEU 1 1HD2 LEU 1 0.234 8.386 -5.383 12 2HD2 LEU 1 2HD2 LEU 1 -1.082 8.028 -4.264 13 3HD2 LEU 1 3HD2 LEU 1 -0.259 9.586 -4.188 14 H GLY 2 H GLY 2 2.719 3.875 -3.979 15 1HA GLY 2 1HA GLY 2 2.264 1.659 -4.435 16 2HA GLY 2 2HA GLY 2 0.572 2.051 -4.140 17 H ALA 3 H ALA 3 0.065 0.210 -2.979 18 HA ALA 3 HA ALA 3 0.539 0.233 -0.200 19 1HB ALA 3 1HB ALA 3 -1.374 -0.921 -1.455 20 2HB ALA 3 2HB ALA 3 -0.236 -2.238 -1.742 21 3HB ALA 3 3HB ALA 3 -0.674 -1.795 -0.092 22 H SER 4 H SER 4 1.198 -2.134 0.726 23 HA SER 4 HA SER 4 2.950 -3.497 1.289 24 1HB SER 4 1HB SER 4 3.770 -3.121 -1.600 25 2HB SER 4 2HB SER 4 4.399 -4.346 -0.501 26 HG SER 4 HG SER 4 2.277 -5.165 -0.331 27 H TRP 5 H TRP 5 4.586 -3.005 2.501 28 HA TRP 5 HA TRP 5 6.164 -0.611 1.819 29 1HB TRP 5 1HB TRP 5 4.797 -1.065 4.108 30 2HB TRP 5 2HB TRP 5 6.357 -1.762 4.546 31 HD1 TRP 5 HD1 TRP 5 4.986 1.469 2.953 32 HE1 TRP 5 HE1 TRP 5 6.498 3.434 3.697 33 HE3 TRP 5 HE3 TRP 5 8.466 -1.088 5.656 34 HZ2 TRP 5 HZ2 TRP 5 8.888 3.845 5.242 35 HZ3 TRP 5 HZ3 TRP 5 10.341 0.097 6.750 36 HH2 TRP 5 HH2 TRP 5 10.558 2.559 6.549 37 H HIS 6 H HIS 6 8.394 -0.585 2.330 38 HA HIS 6 HA HIS 6 9.788 -3.088 2.785 39 1HB HIS 6 1HB HIS 6 9.357 -2.164 0.118 40 2HB HIS 6 2HB HIS 6 11.056 -1.888 0.496 41 HD1 HIS 6 HD1 HIS 6 11.852 -3.858 -1.005 42 HD2 HIS 6 HD2 HIS 6 9.248 -5.014 2.039 43 HE1 HIS 6 HE1 HIS 6 11.959 -6.387 -0.893 44 H ARG 7 H ARG 7 10.092 0.277 1.728 45 HA ARG 7 HA ARG 7 11.356 1.340 3.918 46 1HB ARG 7 1HB ARG 7 13.225 -0.268 2.309 47 2HB ARG 7 2HB ARG 7 13.766 1.391 2.572 48 1HG ARG 7 1HG ARG 7 13.981 1.111 4.839 49 2HG ARG 7 2HG ARG 7 12.641 -0.033 4.931 50 1HD ARG 7 1HD ARG 7 14.028 -1.786 3.944 51 2HD ARG 7 2HD ARG 7 15.358 -0.653 3.739 52 HE ARG 7 HE ARG 7 14.842 -0.553 6.420 53 1HH1 ARG 7 1HH1 ARG 7 15.470 -3.156 4.166 54 2HH1 ARG 7 2HH1 ARG 7 16.212 -4.163 5.359 55 1HH2 ARG 7 1HH2 ARG 7 15.819 -1.896 7.945 56 2HH2 ARG 7 2HH2 ARG 7 16.412 -3.457 7.481 57 HA PRO 8 HA PRO 8 10.909 4.789 1.190 58 1HB PRO 8 1HB PRO 8 12.123 6.722 2.684 59 2HB PRO 8 2HB PRO 8 10.539 6.027 3.059 60 1HG PRO 8 1HG PRO 8 13.128 5.618 4.419 61 2HG PRO 8 2HG PRO 8 11.484 5.424 5.045 62 1HD PRO 8 1HD PRO 8 13.251 3.352 4.173 63 2HD PRO 8 2HD PRO 8 11.550 3.178 4.661 64 H ASP 9 H ASP 9 12.847 3.295 0.132 65 HA ASP 9 HA ASP 9 15.439 4.443 0.001 66 1HB ASP 9 1HB ASP 9 13.915 2.481 -1.678 67 2HB ASP 9 2HB ASP 9 15.434 3.145 -2.283 68 H LYS 10 H LYS 10 15.969 6.347 -0.820 69 HA LYS 10 HA LYS 10 14.282 7.499 -2.956 70 1HB LYS 10 1HB LYS 10 16.292 8.931 -1.204 71 2HB LYS 10 2HB LYS 10 15.116 9.665 -2.293 72 1HG LYS 10 1HG LYS 10 13.343 8.392 -0.880 73 2HG LYS 10 2HG LYS 10 14.628 8.243 0.319 74 1HD LYS 10 1HD LYS 10 14.848 10.882 -0.287 75 2HD LYS 10 2HD LYS 10 13.119 10.647 -0.547 76 1HE LYS 10 1HE LYS 10 13.073 11.070 1.716 77 2HE LYS 10 2HE LYS 10 13.349 9.330 1.776 78 1HZ LYS 10 1HZ LYS 10 15.462 11.416 1.861 79 2HZ LYS 10 2HZ LYS 10 14.897 10.528 3.194 80 3HZ LYS 10 3HZ LYS 10 15.720 9.741 1.933 No H/Q in entry = 80 Start of MODEL 20 1 H1 LEU 1 H1 LEU 1 2.040 -9.703 -7.156 2 H2 LEU 1 H2 LEU 1 3.396 -9.667 -6.132 3 H3 LEU 1 H3 LEU 1 2.572 -11.127 -6.404 4 HA LEU 1 HA LEU 1 0.714 -10.465 -5.169 5 1HB LEU 1 1HB LEU 1 3.231 -10.659 -4.044 6 2HB LEU 1 2HB LEU 1 2.649 -9.127 -3.392 7 HG LEU 1 HG LEU 1 0.447 -10.473 -2.922 8 1HD1 LEU 1 1HD1 LEU 1 2.535 -12.654 -3.190 9 2HD1 LEU 1 2HD1 LEU 1 0.981 -12.869 -2.384 10 3HD1 LEU 1 3HD1 LEU 1 1.036 -12.504 -4.108 11 1HD2 LEU 1 1HD2 LEU 1 2.339 -9.581 -1.324 12 2HD2 LEU 1 2HD2 LEU 1 1.166 -10.746 -0.712 13 3HD2 LEU 1 3HD2 LEU 1 2.774 -11.285 -1.199 14 H GLY 2 H GLY 2 0.211 -8.553 -3.410 15 1HA GLY 2 1HA GLY 2 -0.974 -6.532 -3.472 16 2HA GLY 2 2HA GLY 2 -0.326 -6.227 -5.080 17 H ALA 3 H ALA 3 -0.457 -4.328 -2.956 18 HA ALA 3 HA ALA 3 2.152 -3.247 -3.062 19 1HB ALA 3 1HB ALA 3 0.212 -2.480 -0.905 20 2HB ALA 3 2HB ALA 3 -0.144 -2.085 -2.587 21 3HB ALA 3 3HB ALA 3 1.317 -1.459 -1.824 22 H SER 4 H SER 4 3.424 -2.638 -1.097 23 HA SER 4 HA SER 4 3.249 -4.119 1.314 24 1HB SER 4 1HB SER 4 5.327 -5.521 0.931 25 2HB SER 4 2HB SER 4 3.881 -6.068 0.084 26 HG SER 4 HG SER 4 5.502 -6.032 -1.408 27 H TRP 5 H TRP 5 4.610 -3.352 2.824 28 HA TRP 5 HA TRP 5 5.994 -0.914 2.242 29 1HB TRP 5 1HB TRP 5 4.809 -1.887 4.457 30 2HB TRP 5 2HB TRP 5 6.489 -2.285 4.816 31 HD1 TRP 5 HD1 TRP 5 4.588 0.805 3.426 32 HE1 TRP 5 HE1 TRP 5 5.621 2.913 4.500 33 HE3 TRP 5 HE3 TRP 5 8.214 -1.360 6.239 34 HZ2 TRP 5 HZ2 TRP 5 7.732 3.580 6.332 35 HZ3 TRP 5 HZ3 TRP 5 9.723 0.014 7.657 36 HH2 TRP 5 HH2 TRP 5 9.485 2.483 7.703 37 H HIS 6 H HIS 6 8.017 -0.617 1.714 38 HA HIS 6 HA HIS 6 9.961 -2.817 2.096 39 1HB HIS 6 1HB HIS 6 9.084 -1.507 -0.330 40 2HB HIS 6 2HB HIS 6 10.814 -1.280 -0.106 41 HD1 HIS 6 HD1 HIS 6 11.299 -2.968 -2.065 42 HD2 HIS 6 HD2 HIS 6 9.291 -4.641 1.181 43 HE1 HIS 6 HE1 HIS 6 11.428 -5.480 -2.361 44 H ARG 7 H ARG 7 9.263 0.490 2.593 45 HA ARG 7 HA ARG 7 10.383 2.010 3.920 46 1HB ARG 7 1HB ARG 7 12.971 0.510 3.478 47 2HB ARG 7 2HB ARG 7 12.625 1.737 4.693 48 1HG ARG 7 1HG ARG 7 10.749 0.101 5.447 49 2HG ARG 7 2HG ARG 7 11.682 -1.107 4.573 50 1HD ARG 7 1HD ARG 7 12.984 0.720 6.583 51 2HD ARG 7 2HD ARG 7 12.208 -0.779 7.084 52 HE ARG 7 HE ARG 7 13.879 -1.557 5.061 53 1HH1 ARG 7 1HH1 ARG 7 14.314 0.252 8.026 54 2HH1 ARG 7 2HH1 ARG 7 15.949 -0.269 8.237 55 1HH2 ARG 7 1HH2 ARG 7 16.013 -2.209 5.373 56 2HH2 ARG 7 2HH2 ARG 7 16.906 -1.650 6.747 57 HA PRO 8 HA PRO 8 11.836 4.374 0.456 58 1HB PRO 8 1HB PRO 8 12.337 6.721 1.750 59 2HB PRO 8 2HB PRO 8 10.714 6.122 1.373 60 1HG PRO 8 1HG PRO 8 12.119 6.221 3.980 61 2HG PRO 8 2HG PRO 8 10.384 6.258 3.633 62 1HD PRO 8 1HD PRO 8 11.873 4.006 4.520 63 2HD PRO 8 2HD PRO 8 10.202 4.004 3.913 64 H ASP 9 H ASP 9 13.830 2.676 1.293 65 HA ASP 9 HA ASP 9 16.111 2.372 1.311 66 1HB ASP 9 1HB ASP 9 15.666 4.072 -0.695 67 2HB ASP 9 2HB ASP 9 16.595 5.150 0.348 68 H LYS 10 H LYS 10 16.774 2.246 3.380 69 HA LYS 10 HA LYS 10 17.716 2.859 5.387 70 1HB LYS 10 1HB LYS 10 19.341 4.000 3.840 71 2HB LYS 10 2HB LYS 10 18.381 5.471 4.014 72 1HG LYS 10 1HG LYS 10 18.678 4.846 6.618 73 2HG LYS 10 2HG LYS 10 20.158 4.125 5.986 74 1HD LYS 10 1HD LYS 10 20.471 6.382 4.741 75 2HD LYS 10 2HD LYS 10 19.280 7.005 5.884 76 1HE LYS 10 1HE LYS 10 21.692 5.461 6.831 77 2HE LYS 10 2HE LYS 10 21.776 7.198 6.538 78 1HZ LYS 10 1HZ LYS 10 19.888 7.478 8.055 79 2HZ LYS 10 2HZ LYS 10 19.906 5.810 8.381 80 3HZ LYS 10 3HZ LYS 10 21.228 6.781 8.828 No H/Q in entry = 80 Start of MODEL 21 1 H1 LEU 1 H1 LEU 1 -2.680 1.823 0.946 2 H2 LEU 1 H2 LEU 1 -3.915 2.876 0.447 3 H3 LEU 1 H3 LEU 1 -3.804 2.403 2.075 4 HA LEU 1 HA LEU 1 -5.464 1.020 1.389 5 1HB LEU 1 1HB LEU 1 -5.429 -0.034 -0.903 6 2HB LEU 1 2HB LEU 1 -5.550 1.724 -0.920 7 HG LEU 1 HG LEU 1 -2.903 1.585 -1.030 8 1HD1 LEU 1 1HD1 LEU 1 -3.871 -1.152 -1.759 9 2HD1 LEU 1 2HD1 LEU 1 -2.521 -0.470 -2.667 10 3HD1 LEU 1 3HD1 LEU 1 -2.395 -0.673 -0.920 11 1HD2 LEU 1 1HD2 LEU 1 -4.516 2.502 -2.748 12 2HD2 LEU 1 2HD2 LEU 1 -3.058 1.782 -3.432 13 3HD2 LEU 1 3HD2 LEU 1 -4.579 0.888 -3.457 14 H GLY 2 H GLY 2 -2.831 0.584 2.648 15 1HA GLY 2 1HA GLY 2 -2.865 -2.326 2.577 16 2HA GLY 2 2HA GLY 2 -1.967 -1.316 3.707 17 H ALA 3 H ALA 3 -1.887 -3.066 0.752 18 HA ALA 3 HA ALA 3 -0.187 -3.628 -0.690 19 1HB ALA 3 1HB ALA 3 1.121 -0.982 -0.112 20 2HB ALA 3 2HB ALA 3 1.090 -1.896 -1.620 21 3HB ALA 3 3HB ALA 3 -0.362 -1.065 -1.064 22 H SER 4 H SER 4 2.448 -3.337 -0.780 23 HA SER 4 HA SER 4 3.338 -4.484 1.782 24 1HB SER 4 1HB SER 4 5.391 -5.083 0.299 25 2HB SER 4 2HB SER 4 3.896 -5.989 0.080 26 HG SER 4 HG SER 4 5.107 -4.071 -1.547 27 H TRP 5 H TRP 5 5.061 -3.694 2.898 28 HA TRP 5 HA TRP 5 5.961 -0.999 2.113 29 1HB TRP 5 1HB TRP 5 4.844 -1.760 4.458 30 2HB TRP 5 2HB TRP 5 6.551 -1.999 4.834 31 HD1 TRP 5 HD1 TRP 5 4.408 0.753 3.130 32 HE1 TRP 5 HE1 TRP 5 5.319 3.046 3.889 33 HE3 TRP 5 HE3 TRP 5 8.266 -0.781 6.063 34 HZ2 TRP 5 HZ2 TRP 5 7.423 4.086 5.541 35 HZ3 TRP 5 HZ3 TRP 5 9.706 0.867 7.234 36 HH2 TRP 5 HH2 TRP 5 9.292 3.297 6.971 37 H HIS 6 H HIS 6 7.975 -0.675 1.526 38 HA HIS 6 HA HIS 6 9.976 -2.787 2.071 39 1HB HIS 6 1HB HIS 6 9.151 -1.511 -0.390 40 2HB HIS 6 2HB HIS 6 10.867 -1.235 -0.109 41 HD1 HIS 6 HD1 HIS 6 12.307 -3.484 0.413 42 HD2 HIS 6 HD2 HIS 6 8.552 -4.069 -1.300 43 HE1 HIS 6 HE1 HIS 6 12.296 -5.846 -0.502 44 H ARG 7 H ARG 7 9.177 0.513 2.502 45 HA ARG 7 HA ARG 7 10.212 2.095 3.830 46 1HB ARG 7 1HB ARG 7 12.819 0.579 3.643 47 2HB ARG 7 2HB ARG 7 12.368 1.825 4.802 48 1HG ARG 7 1HG ARG 7 11.239 0.372 6.121 49 2HG ARG 7 2HG ARG 7 10.553 -0.500 4.756 50 1HD ARG 7 1HD ARG 7 13.372 -0.976 4.771 51 2HD ARG 7 2HD ARG 7 12.769 -1.241 6.404 52 HE ARG 7 HE ARG 7 11.152 -2.501 4.369 53 1HH1 ARG 7 1HH1 ARG 7 13.978 -2.831 6.408 54 2HH1 ARG 7 2HH1 ARG 7 13.944 -4.560 6.368 55 1HH2 ARG 7 1HH2 ARG 7 11.146 -4.757 4.341 56 2HH2 ARG 7 2HH2 ARG 7 12.357 -5.642 5.208 57 HA PRO 8 HA PRO 8 12.016 4.284 0.413 58 1HB PRO 8 1HB PRO 8 12.420 6.689 1.630 59 2HB PRO 8 2HB PRO 8 10.831 6.079 1.147 60 1HG PRO 8 1HG PRO 8 11.989 6.340 3.850 61 2HG PRO 8 2HG PRO 8 10.292 6.291 3.352 62 1HD PRO 8 1HD PRO 8 11.823 4.146 4.466 63 2HD PRO 8 2HD PRO 8 10.164 4.068 3.827 64 H ASP 9 H ASP 9 13.906 2.622 1.604 65 HA ASP 9 HA ASP 9 16.177 2.314 1.800 66 1HB ASP 9 1HB ASP 9 16.116 3.671 -0.350 67 2HB ASP 9 2HB ASP 9 16.482 5.086 0.638 68 H LYS 10 H LYS 10 18.029 2.944 3.055 69 HA LYS 10 HA LYS 10 17.326 4.183 5.522 70 1HB LYS 10 1HB LYS 10 19.236 2.426 4.865 71 2HB LYS 10 2HB LYS 10 20.196 3.904 4.787 72 1HG LYS 10 1HG LYS 10 20.430 3.469 7.034 73 2HG LYS 10 2HG LYS 10 18.917 4.373 7.102 74 1HD LYS 10 1HD LYS 10 18.540 2.381 8.367 75 2HD LYS 10 2HD LYS 10 17.722 2.133 6.823 76 1HE LYS 10 1HE LYS 10 18.886 0.156 6.882 77 2HE LYS 10 2HE LYS 10 20.154 1.162 6.181 78 1HZ LYS 10 1HZ LYS 10 19.800 0.621 9.080 79 2HZ LYS 10 2HZ LYS 10 20.950 -0.122 8.078 80 3HZ LYS 10 3HZ LYS 10 21.041 1.548 8.380 No H/Q in entry = 80 Start of MODEL 22 1 H1 LEU 1 H1 LEU 1 -3.204 -5.432 1.534 2 H2 LEU 1 H2 LEU 1 -4.156 -6.101 2.772 3 H3 LEU 1 H3 LEU 1 -4.164 -6.798 1.225 4 HA LEU 1 HA LEU 1 -6.120 -5.617 1.195 5 1HB LEU 1 1HB LEU 1 -4.598 -3.855 3.048 6 2HB LEU 1 2HB LEU 1 -5.824 -3.072 2.049 7 HG LEU 1 HG LEU 1 -6.466 -5.609 3.538 8 1HD1 LEU 1 1HD1 LEU 1 -5.524 -3.926 5.148 9 2HD1 LEU 1 2HD1 LEU 1 -6.777 -2.797 4.632 10 3HD1 LEU 1 3HD1 LEU 1 -7.222 -4.301 5.439 11 1HD2 LEU 1 1HD2 LEU 1 -8.005 -4.734 1.784 12 2HD2 LEU 1 2HD2 LEU 1 -8.742 -4.710 3.386 13 3HD2 LEU 1 3HD2 LEU 1 -8.126 -3.217 2.676 14 H GLY 2 H GLY 2 -3.240 -3.520 0.941 15 1HA GLY 2 1HA GLY 2 -3.964 -1.939 -1.189 16 2HA GLY 2 2HA GLY 2 -3.377 -3.427 -1.927 17 H ALA 3 H ALA 3 -1.428 -2.910 -2.728 18 HA ALA 3 HA ALA 3 0.790 -2.308 -2.814 19 1HB ALA 3 1HB ALA 3 1.344 -0.346 -1.104 20 2HB ALA 3 2HB ALA 3 0.422 -0.049 -2.578 21 3HB ALA 3 3HB ALA 3 -0.414 -0.237 -1.036 22 H SER 4 H SER 4 2.739 -1.787 -1.170 23 HA SER 4 HA SER 4 2.551 -3.256 1.325 24 1HB SER 4 1HB SER 4 4.311 -4.296 -0.907 25 2HB SER 4 2HB SER 4 4.291 -4.893 0.750 26 HG SER 4 HG SER 4 2.503 -5.283 -1.322 27 H TRP 5 H TRP 5 4.519 -3.174 2.556 28 HA TRP 5 HA TRP 5 5.977 -0.697 2.009 29 1HB TRP 5 1HB TRP 5 4.813 -1.477 4.280 30 2HB TRP 5 2HB TRP 5 6.385 -2.239 4.523 31 HD1 TRP 5 HD1 TRP 5 4.880 1.205 3.703 32 HE1 TRP 5 HE1 TRP 5 6.492 3.019 4.600 33 HE3 TRP 5 HE3 TRP 5 8.680 -1.754 5.351 34 HZ2 TRP 5 HZ2 TRP 5 9.073 3.171 5.855 35 HZ3 TRP 5 HZ3 TRP 5 10.693 -0.770 6.388 36 HH2 TRP 5 HH2 TRP 5 10.901 1.689 6.644 37 H HIS 6 H HIS 6 8.273 -0.662 2.713 38 HA HIS 6 HA HIS 6 9.831 -3.062 2.636 39 1HB HIS 6 1HB HIS 6 9.163 -1.873 0.131 40 2HB HIS 6 2HB HIS 6 10.860 -1.518 0.437 41 HD1 HIS 6 HD1 HIS 6 11.620 -3.237 -1.384 42 HD2 HIS 6 HD2 HIS 6 9.433 -4.925 1.737 43 HE1 HIS 6 HE1 HIS 6 11.910 -5.746 -1.581 44 H ARG 7 H ARG 7 10.168 0.322 1.628 45 HA ARG 7 HA ARG 7 11.323 1.395 3.889 46 1HB ARG 7 1HB ARG 7 13.226 -0.260 2.373 47 2HB ARG 7 2HB ARG 7 13.790 1.387 2.654 48 1HG ARG 7 1HG ARG 7 12.527 0.142 5.010 49 2HG ARG 7 2HG ARG 7 13.998 -0.669 4.472 50 1HD ARG 7 1HD ARG 7 14.772 1.938 4.298 51 2HD ARG 7 2HD ARG 7 13.646 2.024 5.649 52 HE ARG 7 HE ARG 7 15.220 0.923 6.927 53 1HH1 ARG 7 1HH1 ARG 7 15.874 0.303 3.546 54 2HH1 ARG 7 2HH1 ARG 7 17.331 -0.571 3.871 55 1HH2 ARG 7 1HH2 ARG 7 17.124 -0.223 7.309 56 2HH2 ARG 7 2HH2 ARG 7 18.034 -0.867 5.983 57 HA PRO 8 HA PRO 8 11.075 4.795 1.048 58 1HB PRO 8 1HB PRO 8 12.071 6.766 2.643 59 2HB PRO 8 2HB PRO 8 10.479 6.026 2.862 60 1HG PRO 8 1HG PRO 8 12.913 5.725 4.496 61 2HG PRO 8 2HG PRO 8 11.222 5.445 4.935 62 1HD PRO 8 1HD PRO 8 13.195 3.475 4.226 63 2HD PRO 8 2HD PRO 8 11.480 3.207 4.610 64 H ASP 9 H ASP 9 13.346 3.245 0.491 65 HA ASP 9 HA ASP 9 15.393 3.321 -0.560 66 1HB ASP 9 1HB ASP 9 13.988 5.180 -1.776 67 2HB ASP 9 2HB ASP 9 15.091 6.276 -0.943 68 H LYS 10 H LYS 10 16.605 2.890 1.312 69 HA LYS 10 HA LYS 10 17.742 5.231 2.704 70 1HB LYS 10 1HB LYS 10 16.681 3.024 3.818 71 2HB LYS 10 2HB LYS 10 18.347 2.475 3.638 72 1HG LYS 10 1HG LYS 10 17.722 5.174 4.830 73 2HG LYS 10 2HG LYS 10 17.722 3.716 5.825 74 1HD LYS 10 1HD LYS 10 20.056 3.271 4.746 75 2HD LYS 10 2HD LYS 10 20.015 4.989 4.347 76 1HE LYS 10 1HE LYS 10 21.124 4.736 6.491 77 2HE LYS 10 2HE LYS 10 19.546 5.477 6.766 78 1HZ LYS 10 1HZ LYS 10 19.856 2.549 6.878 79 2HZ LYS 10 2HZ LYS 10 20.268 3.503 8.222 80 3HZ LYS 10 3HZ LYS 10 18.682 3.528 7.613 No H/Q in entry = 80 Start of MODEL 23 1 H1 LEU 1 H1 LEU 1 -0.054 -9.187 3.475 2 H2 LEU 1 H2 LEU 1 1.240 -9.294 4.571 3 H3 LEU 1 H3 LEU 1 0.636 -10.697 3.826 4 HA LEU 1 HA LEU 1 -1.263 -10.748 5.101 5 1HB LEU 1 1HB LEU 1 1.217 -9.982 6.519 6 2HB LEU 1 2HB LEU 1 -0.256 -9.769 7.461 7 HG LEU 1 HG LEU 1 0.691 -12.021 7.796 8 1HD1 LEU 1 1HD1 LEU 1 -1.891 -11.447 7.500 9 2HD1 LEU 1 2HD1 LEU 1 -1.729 -12.527 6.115 10 3HD1 LEU 1 3HD1 LEU 1 -1.347 -13.108 7.736 11 1HD2 LEU 1 1HD2 LEU 1 1.518 -11.943 5.251 12 2HD2 LEU 1 2HD2 LEU 1 1.224 -13.472 6.082 13 3HD2 LEU 1 3HD2 LEU 1 0.002 -12.807 4.998 14 H GLY 2 H GLY 2 0.339 -7.616 5.706 15 1HA GLY 2 1HA GLY 2 -1.320 -6.046 6.980 16 2HA GLY 2 2HA GLY 2 -2.279 -6.285 5.522 17 H ALA 3 H ALA 3 -1.857 -5.059 3.768 18 HA ALA 3 HA ALA 3 -0.942 -3.400 2.461 19 1HB ALA 3 1HB ALA 3 0.733 -2.356 4.687 20 2HB ALA 3 2HB ALA 3 -1.015 -2.335 4.918 21 3HB ALA 3 3HB ALA 3 -0.297 -1.489 3.547 22 H SER 4 H SER 4 1.070 -2.652 1.477 23 HA SER 4 HA SER 4 3.268 -4.590 1.892 24 1HB SER 4 1HB SER 4 3.772 -3.749 -0.590 25 2HB SER 4 2HB SER 4 2.673 -5.087 -0.267 26 HG SER 4 HG SER 4 1.787 -3.460 -1.658 27 H TRP 5 H TRP 5 5.093 -3.794 2.604 28 HA TRP 5 HA TRP 5 5.845 -1.047 1.911 29 1HB TRP 5 1HB TRP 5 4.768 -1.587 4.354 30 2HB TRP 5 2HB TRP 5 6.481 -1.851 4.683 31 HD1 TRP 5 HD1 TRP 5 4.313 0.769 2.878 32 HE1 TRP 5 HE1 TRP 5 5.309 3.111 3.361 33 HE3 TRP 5 HE3 TRP 5 8.351 -0.574 5.658 34 HZ2 TRP 5 HZ2 TRP 5 7.555 4.245 4.761 35 HZ3 TRP 5 HZ3 TRP 5 9.899 1.132 6.562 36 HH2 TRP 5 HH2 TRP 5 9.509 3.540 6.115 37 H HIS 6 H HIS 6 8.015 -0.636 1.857 38 HA HIS 6 HA HIS 6 9.820 -2.950 2.207 39 1HB HIS 6 1HB HIS 6 9.463 -1.091 -0.079 40 2HB HIS 6 2HB HIS 6 11.128 -1.450 0.368 41 HD1 HIS 6 HD1 HIS 6 12.044 -3.701 -0.312 42 HD2 HIS 6 HD2 HIS 6 7.897 -3.511 -0.692 43 HE1 HIS 6 HE1 HIS 6 11.332 -5.841 -1.464 44 H ARG 7 H ARG 7 10.036 0.517 1.568 45 HA ARG 7 HA ARG 7 10.652 1.796 3.770 46 1HB ARG 7 1HB ARG 7 12.929 -0.066 3.303 47 2HB ARG 7 2HB ARG 7 13.329 1.593 3.756 48 1HG ARG 7 1HG ARG 7 12.398 1.402 5.849 49 2HG ARG 7 2HG ARG 7 11.177 0.244 5.315 50 1HD ARG 7 1HD ARG 7 12.891 -0.797 6.790 51 2HD ARG 7 2HD ARG 7 12.844 -1.523 5.187 52 HE ARG 7 HE ARG 7 14.761 0.569 5.230 53 1HH1 ARG 7 1HH1 ARG 7 14.236 -2.676 6.434 54 2HH1 ARG 7 2HH1 ARG 7 15.925 -3.050 6.487 55 1HH2 ARG 7 1HH2 ARG 7 16.951 0.040 5.315 56 2HH2 ARG 7 2HH2 ARG 7 17.449 -1.527 5.861 57 HA PRO 8 HA PRO 8 11.864 4.570 0.489 58 1HB PRO 8 1HB PRO 8 12.008 6.863 1.955 59 2HB PRO 8 2HB PRO 8 10.488 6.078 1.498 60 1HG PRO 8 1HG PRO 8 11.772 6.247 4.143 61 2HG PRO 8 2HG PRO 8 10.081 5.927 3.734 62 1HD PRO 8 1HD PRO 8 12.099 4.011 4.478 63 2HD PRO 8 2HD PRO 8 10.412 3.694 4.033 64 H ASP 9 H ASP 9 14.021 3.095 1.250 65 HA ASP 9 HA ASP 9 16.175 4.878 2.097 66 1HB ASP 9 1HB ASP 9 17.589 2.821 1.904 67 2HB ASP 9 2HB ASP 9 16.230 2.640 3.014 68 H LYS 10 H LYS 10 18.215 4.889 0.851 69 HA LYS 10 HA LYS 10 17.648 5.025 -2.049 70 1HB LYS 10 1HB LYS 10 19.641 6.559 -0.362 71 2HB LYS 10 2HB LYS 10 19.561 6.637 -2.123 72 1HG LYS 10 1HG LYS 10 17.648 7.888 -2.117 73 2HG LYS 10 2HG LYS 10 16.990 7.062 -0.705 74 1HD LYS 10 1HD LYS 10 17.503 9.358 -0.089 75 2HD LYS 10 2HD LYS 10 18.649 8.289 0.720 76 1HE LYS 10 1HE LYS 10 19.780 10.252 -0.294 77 2HE LYS 10 2HE LYS 10 20.325 8.738 -1.015 78 1HZ LYS 10 1HZ LYS 10 18.103 10.296 -2.182 79 2HZ LYS 10 2HZ LYS 10 19.723 10.626 -2.579 80 3HZ LYS 10 3HZ LYS 10 19.054 9.101 -2.918 No H/Q in entry = 80 Start of MODEL 24 1 H1 LEU 1 H1 LEU 1 -4.197 -3.163 -6.574 2 H2 LEU 1 H2 LEU 1 -3.665 -1.676 -5.947 3 H3 LEU 1 H3 LEU 1 -3.928 -1.852 -7.616 4 HA LEU 1 HA LEU 1 -2.068 -3.219 -7.902 5 1HB LEU 1 1HB LEU 1 -1.810 -0.655 -7.108 6 2HB LEU 1 2HB LEU 1 -0.912 -1.443 -5.811 7 HG LEU 1 HG LEU 1 -0.353 -2.353 -8.595 8 1HD1 LEU 1 1HD1 LEU 1 -0.452 0.317 -8.290 9 2HD1 LEU 1 2HD1 LEU 1 1.161 0.029 -7.640 10 3HD1 LEU 1 3HD1 LEU 1 0.772 -0.471 -9.286 11 1HD2 LEU 1 1HD2 LEU 1 0.695 -3.202 -6.400 12 2HD2 LEU 1 2HD2 LEU 1 1.811 -2.767 -7.696 13 3HD2 LEU 1 3HD2 LEU 1 1.549 -1.659 -6.349 14 H GLY 2 H GLY 2 -2.687 -2.618 -4.454 15 1HA GLY 2 1HA GLY 2 -2.280 -5.331 -3.709 16 2HA GLY 2 2HA GLY 2 -2.407 -3.965 -2.602 17 H ALA 3 H ALA 3 -0.301 -2.412 -3.192 18 HA ALA 3 HA ALA 3 2.136 -3.973 -3.418 19 1HB ALA 3 1HB ALA 3 3.252 -1.761 -3.043 20 2HB ALA 3 2HB ALA 3 2.142 -1.770 -4.413 21 3HB ALA 3 3HB ALA 3 1.654 -1.033 -2.886 22 H SER 4 H SER 4 3.906 -3.116 -1.732 23 HA SER 4 HA SER 4 2.822 -3.152 0.998 24 1HB SER 4 1HB SER 4 3.204 -5.505 0.576 25 2HB SER 4 2HB SER 4 4.803 -5.170 -0.085 26 HG SER 4 HG SER 4 5.097 -5.758 2.022 27 H TRP 5 H TRP 5 4.470 -2.716 2.608 28 HA TRP 5 HA TRP 5 6.263 -0.640 1.630 29 1HB TRP 5 1HB TRP 5 4.649 -0.615 3.738 30 2HB TRP 5 2HB TRP 5 6.056 -1.334 4.520 31 HD1 TRP 5 HD1 TRP 5 5.133 1.739 2.388 32 HE1 TRP 5 HE1 TRP 5 6.737 3.667 3.027 33 HE3 TRP 5 HE3 TRP 5 8.175 -0.710 5.654 34 HZ2 TRP 5 HZ2 TRP 5 9.022 4.092 4.716 35 HZ3 TRP 5 HZ3 TRP 5 10.044 0.460 6.767 36 HH2 TRP 5 HH2 TRP 5 10.477 2.859 6.304 37 H HIS 6 H HIS 6 8.403 -0.739 1.606 38 HA HIS 6 HA HIS 6 9.729 -3.089 2.809 39 1HB HIS 6 1HB HIS 6 9.906 -1.944 0.072 40 2HB HIS 6 2HB HIS 6 11.417 -2.467 0.808 41 HD1 HIS 6 HD1 HIS 6 10.261 -4.024 -1.591 42 HD2 HIS 6 HD2 HIS 6 9.496 -5.021 2.385 43 HE1 HIS 6 HE1 HIS 6 9.603 -6.469 -1.578 44 H ARG 7 H ARG 7 10.121 0.235 1.665 45 HA ARG 7 HA ARG 7 11.310 1.289 3.938 46 1HB ARG 7 1HB ARG 7 13.186 -0.270 2.317 47 2HB ARG 7 2HB ARG 7 13.704 1.403 2.518 48 1HG ARG 7 1HG ARG 7 13.914 1.210 4.809 49 2HG ARG 7 2HG ARG 7 12.680 -0.045 4.922 50 1HD ARG 7 1HD ARG 7 14.609 -1.294 5.273 51 2HD ARG 7 2HD ARG 7 14.407 -1.462 3.532 52 HE ARG 7 HE ARG 7 16.348 -0.223 3.240 53 1HH1 ARG 7 1HH1 ARG 7 15.182 0.183 6.515 54 2HH1 ARG 7 2HH1 ARG 7 16.586 1.052 7.029 55 1HH2 ARG 7 1HH2 ARG 7 18.163 0.914 3.951 56 2HH2 ARG 7 2HH2 ARG 7 18.261 1.462 5.591 57 HA PRO 8 HA PRO 8 10.855 4.841 1.353 58 1HB PRO 8 1HB PRO 8 12.339 6.679 2.717 59 2HB PRO 8 2HB PRO 8 10.773 6.064 3.267 60 1HG PRO 8 1HG PRO 8 13.483 5.475 4.295 61 2HG PRO 8 2HG PRO 8 11.922 5.400 5.125 62 1HD PRO 8 1HD PRO 8 13.395 3.201 4.072 63 2HD PRO 8 2HD PRO 8 11.738 3.164 4.714 64 H ASP 9 H ASP 9 12.582 3.256 0.067 65 HA ASP 9 HA ASP 9 14.757 5.070 -0.789 66 1HB ASP 9 1HB ASP 9 16.055 3.017 -1.386 67 2HB ASP 9 2HB ASP 9 15.781 3.194 0.348 68 H LYS 10 H LYS 10 15.157 5.204 -2.987 69 HA LYS 10 HA LYS 10 14.642 5.207 -5.228 70 1HB LYS 10 1HB LYS 10 14.970 2.663 -4.738 71 2HB LYS 10 2HB LYS 10 13.215 2.586 -4.895 72 1HG LYS 10 1HG LYS 10 13.647 3.977 -7.093 73 2HG LYS 10 2HG LYS 10 15.271 3.301 -6.963 74 1HD LYS 10 1HD LYS 10 13.151 1.305 -6.536 75 2HD LYS 10 2HD LYS 10 13.100 2.040 -8.137 76 1HE LYS 10 1HE LYS 10 15.519 1.522 -8.423 77 2HE LYS 10 2HE LYS 10 15.508 0.714 -6.855 78 1HZ LYS 10 1HZ LYS 10 13.711 -0.729 -7.742 79 2HZ LYS 10 2HZ LYS 10 13.957 -0.032 -9.272 80 3HZ LYS 10 3HZ LYS 10 15.199 -0.924 -8.532 No H/Q in entry = 80 Start of MODEL 25 1 H1 LEU 1 H1 LEU 1 -3.166 2.051 -2.307 2 H2 LEU 1 H2 LEU 1 -3.627 3.675 -2.115 3 H3 LEU 1 H3 LEU 1 -4.649 2.595 -2.932 4 HA LEU 1 HA LEU 1 -3.269 2.472 -4.791 5 1HB LEU 1 1HB LEU 1 -3.726 5.169 -3.623 6 2HB LEU 1 2HB LEU 1 -2.604 5.085 -4.981 7 HG LEU 1 HG LEU 1 -5.154 3.567 -5.244 8 1HD1 LEU 1 1HD1 LEU 1 -4.932 6.574 -5.173 9 2HD1 LEU 1 2HD1 LEU 1 -6.155 5.776 -6.161 10 3HD1 LEU 1 3HD1 LEU 1 -6.143 5.544 -4.412 11 1HD2 LEU 1 1HD2 LEU 1 -3.153 3.869 -6.919 12 2HD2 LEU 1 2HD2 LEU 1 -4.806 3.953 -7.528 13 3HD2 LEU 1 3HD2 LEU 1 -3.897 5.436 -7.240 14 H GLY 2 H GLY 2 -1.399 1.292 -4.540 15 1HA GLY 2 1HA GLY 2 0.898 2.371 -3.142 16 2HA GLY 2 2HA GLY 2 1.061 2.368 -4.895 17 H ALA 3 H ALA 3 1.535 0.609 -2.098 18 HA ALA 3 HA ALA 3 1.034 -2.050 -2.887 19 1HB ALA 3 1HB ALA 3 3.040 -0.999 -4.441 20 2HB ALA 3 2HB ALA 3 3.953 -1.739 -3.125 21 3HB ALA 3 3HB ALA 3 2.839 -2.714 -4.084 22 H SER 4 H SER 4 3.222 -3.358 -1.770 23 HA SER 4 HA SER 4 2.796 -2.848 1.022 24 1HB SER 4 1HB SER 4 4.279 -4.906 -0.571 25 2HB SER 4 2HB SER 4 4.687 -4.690 1.128 26 HG SER 4 HG SER 4 2.121 -5.226 0.028 27 H TRP 5 H TRP 5 4.462 -2.451 2.519 28 HA TRP 5 HA TRP 5 6.418 -0.567 1.453 29 1HB TRP 5 1HB TRP 5 4.744 -0.205 3.451 30 2HB TRP 5 2HB TRP 5 6.018 -1.010 4.370 31 HD1 TRP 5 HD1 TRP 5 5.558 1.939 1.954 32 HE1 TRP 5 HE1 TRP 5 7.337 3.735 2.520 33 HE3 TRP 5 HE3 TRP 5 8.138 -0.520 5.582 34 HZ2 TRP 5 HZ2 TRP 5 9.576 4.057 4.300 35 HZ3 TRP 5 HZ3 TRP 5 10.072 0.531 6.700 36 HH2 TRP 5 HH2 TRP 5 10.800 2.816 6.066 37 H HIS 6 H HIS 6 8.541 -0.739 1.667 38 HA HIS 6 HA HIS 6 9.669 -3.062 3.092 39 1HB HIS 6 1HB HIS 6 9.922 -2.318 0.238 40 2HB HIS 6 2HB HIS 6 11.433 -2.724 1.045 41 HD1 HIS 6 HD1 HIS 6 11.150 -5.065 2.600 42 HD2 HIS 6 HD2 HIS 6 8.649 -4.570 -0.697 43 HE1 HIS 6 HE1 HIS 6 10.265 -7.366 2.020 44 H ARG 7 H ARG 7 10.260 0.094 1.613 45 HA ARG 7 HA ARG 7 11.665 1.100 3.868 46 1HB ARG 7 1HB ARG 7 13.227 -0.320 1.867 47 2HB ARG 7 2HB ARG 7 13.723 1.369 1.970 48 1HG ARG 7 1HG ARG 7 14.203 1.201 4.285 49 2HG ARG 7 2HG ARG 7 13.338 -0.330 4.433 50 1HD ARG 7 1HD ARG 7 15.522 -1.100 4.335 51 2HD ARG 7 2HD ARG 7 15.093 -1.133 2.628 52 HE ARG 7 HE ARG 7 16.718 0.469 2.288 53 1HH1 ARG 7 1HH1 ARG 7 15.656 0.630 5.620 54 2HH1 ARG 7 2HH1 ARG 7 16.794 1.864 6.041 55 1HH2 ARG 7 1HH2 ARG 7 18.182 2.079 2.879 56 2HH2 ARG 7 2HH2 ARG 7 18.211 2.680 4.503 57 HA PRO 8 HA PRO 8 10.634 4.807 1.699 58 1HB PRO 8 1HB PRO 8 12.362 6.593 2.823 59 2HB PRO 8 2HB PRO 8 10.960 5.907 3.659 60 1HG PRO 8 1HG PRO 8 13.837 5.313 4.026 61 2HG PRO 8 2HG PRO 8 12.499 5.162 5.174 62 1HD PRO 8 1HD PRO 8 13.712 3.052 3.704 63 2HD PRO 8 2HD PRO 8 12.222 2.955 4.670 64 H ASP 9 H ASP 9 12.040 3.360 -0.042 65 HA ASP 9 HA ASP 9 14.441 4.668 -0.964 66 1HB ASP 9 1HB ASP 9 13.954 2.217 -1.292 67 2HB ASP 9 2HB ASP 9 12.721 2.684 -2.464 68 H LYS 10 H LYS 10 14.685 5.806 -2.929 69 HA LYS 10 HA LYS 10 12.190 7.081 -3.891 70 1HB LYS 10 1HB LYS 10 14.990 8.214 -3.692 71 2HB LYS 10 2HB LYS 10 13.647 9.021 -4.503 72 1HG LYS 10 1HG LYS 10 12.510 9.428 -2.521 73 2HG LYS 10 2HG LYS 10 13.259 8.064 -1.691 74 1HD LYS 10 1HD LYS 10 15.176 9.245 -1.179 75 2HD LYS 10 2HD LYS 10 15.038 10.286 -2.597 76 1HE LYS 10 1HE LYS 10 14.492 11.724 -0.809 77 2HE LYS 10 2HE LYS 10 12.919 11.230 -1.433 78 1HZ LYS 10 1HZ LYS 10 12.999 9.403 0.262 79 2HZ LYS 10 2HZ LYS 10 14.335 10.193 0.951 80 3HZ LYS 10 3HZ LYS 10 12.830 10.972 0.891 No H/Q in entry = 80 Start of MODEL 26 1 H1 LEU 1 H1 LEU 1 -2.036 3.688 -1.961 2 H2 LEU 1 H2 LEU 1 -3.604 3.253 -2.437 3 H3 LEU 1 H3 LEU 1 -2.646 2.153 -1.567 4 HA LEU 1 HA LEU 1 -2.610 1.443 -3.808 5 1HB LEU 1 1HB LEU 1 -1.865 3.016 -5.598 6 2HB LEU 1 2HB LEU 1 -3.378 3.520 -4.846 7 HG LEU 1 HG LEU 1 -0.903 4.554 -3.573 8 1HD1 LEU 1 1HD1 LEU 1 -1.725 5.207 -6.394 9 2HD1 LEU 1 2HD1 LEU 1 -0.982 6.444 -5.379 10 3HD1 LEU 1 3HD1 LEU 1 -0.105 4.956 -5.742 11 1HD2 LEU 1 1HD2 LEU 1 -3.548 5.050 -3.290 12 2HD2 LEU 1 2HD2 LEU 1 -2.309 6.255 -2.935 13 3HD2 LEU 1 3HD2 LEU 1 -3.148 6.283 -4.487 14 H GLY 2 H GLY 2 -0.967 1.065 -1.716 15 1HA GLY 2 1HA GLY 2 1.266 0.941 -0.995 16 2HA GLY 2 2HA GLY 2 1.757 1.832 -2.432 17 H ALA 3 H ALA 3 3.125 -0.408 -1.558 18 HA ALA 3 HA ALA 3 2.282 -2.670 -3.214 19 1HB ALA 3 1HB ALA 3 4.631 -0.904 -3.782 20 2HB ALA 3 2HB ALA 3 3.522 -1.688 -4.909 21 3HB ALA 3 3HB ALA 3 4.769 -2.634 -4.094 22 H SER 4 H SER 4 2.322 -2.594 -0.503 23 HA SER 4 HA SER 4 3.111 -3.696 1.345 24 1HB SER 4 1HB SER 4 4.542 -5.249 -0.818 25 2HB SER 4 2HB SER 4 4.691 -5.647 0.890 26 HG SER 4 HG SER 4 2.970 -6.800 0.344 27 H TRP 5 H TRP 5 4.099 -2.092 2.338 28 HA TRP 5 HA TRP 5 6.268 -0.613 1.839 29 1HB TRP 5 1HB TRP 5 4.725 -0.991 4.044 30 2HB TRP 5 2HB TRP 5 6.271 -1.619 4.616 31 HD1 TRP 5 HD1 TRP 5 4.873 1.490 2.832 32 HE1 TRP 5 HE1 TRP 5 6.299 3.534 3.550 33 HE3 TRP 5 HE3 TRP 5 8.346 -0.852 5.721 34 HZ2 TRP 5 HZ2 TRP 5 8.632 4.073 5.153 35 HZ3 TRP 5 HZ3 TRP 5 10.149 0.424 6.830 36 HH2 TRP 5 HH2 TRP 5 10.298 2.883 6.553 37 H HIS 6 H HIS 6 8.381 -0.670 1.842 38 HA HIS 6 HA HIS 6 9.794 -3.111 2.699 39 1HB HIS 6 1HB HIS 6 9.685 -1.921 0.012 40 2HB HIS 6 2HB HIS 6 11.329 -2.149 0.605 41 HD1 HIS 6 HD1 HIS 6 11.490 -4.081 -1.260 42 HD2 HIS 6 HD2 HIS 6 8.855 -4.831 1.882 43 HE1 HIS 6 HE1 HIS 6 10.992 -6.565 -1.319 44 H ARG 7 H ARG 7 10.084 0.270 1.694 45 HA ARG 7 HA ARG 7 11.153 1.389 3.927 46 1HB ARG 7 1HB ARG 7 13.187 -0.257 2.589 47 2HB ARG 7 2HB ARG 7 13.690 1.419 2.810 48 1HG ARG 7 1HG ARG 7 13.553 1.302 5.128 49 2HG ARG 7 2HG ARG 7 12.381 -0.014 5.096 50 1HD ARG 7 1HD ARG 7 14.112 -1.402 5.499 51 2HD ARG 7 2HD ARG 7 14.622 -1.100 3.842 52 HE ARG 7 HE ARG 7 15.566 0.936 5.627 53 1HH1 ARG 7 1HH1 ARG 7 16.156 -2.335 4.528 54 2HH1 ARG 7 2HH1 ARG 7 17.843 -2.280 4.908 55 1HH2 ARG 7 1HH2 ARG 7 17.772 0.966 6.108 56 2HH2 ARG 7 2HH2 ARG 7 18.752 -0.428 5.794 57 HA PRO 8 HA PRO 8 10.963 4.765 1.083 58 1HB PRO 8 1HB PRO 8 12.084 6.735 2.602 59 2HB PRO 8 2HB PRO 8 10.470 6.061 2.884 60 1HG PRO 8 1HG PRO 8 12.959 5.668 4.429 61 2HG PRO 8 2HG PRO 8 11.274 5.527 4.952 62 1HD PRO 8 1HD PRO 8 13.043 3.390 4.290 63 2HD PRO 8 2HD PRO 8 11.305 3.269 4.632 64 H ASP 9 H ASP 9 12.967 3.222 0.226 65 HA ASP 9 HA ASP 9 14.911 5.144 -0.759 66 1HB ASP 9 1HB ASP 9 15.862 4.180 1.406 67 2HB ASP 9 2HB ASP 9 15.949 2.634 0.560 68 H LYS 10 H LYS 10 13.664 4.605 -2.665 69 HA LYS 10 HA LYS 10 13.390 3.539 -4.683 70 1HB LYS 10 1HB LYS 10 16.025 2.457 -3.746 71 2HB LYS 10 2HB LYS 10 15.264 1.772 -5.182 72 1HG LYS 10 1HG LYS 10 15.222 3.911 -6.280 73 2HG LYS 10 2HG LYS 10 15.710 4.742 -4.803 74 1HD LYS 10 1HD LYS 10 17.871 3.535 -4.846 75 2HD LYS 10 2HD LYS 10 17.385 2.737 -6.342 76 1HE LYS 10 1HE LYS 10 16.971 5.226 -7.152 77 2HE LYS 10 2HE LYS 10 18.133 5.599 -5.880 78 1HZ LYS 10 1HZ LYS 10 19.664 4.003 -6.872 79 2HZ LYS 10 2HZ LYS 10 18.548 3.687 -8.113 80 3HZ LYS 10 3HZ LYS 10 19.250 5.225 -7.978 No H/Q in entry = 80 Start of MODEL 27 1 H1 LEU 1 H1 LEU 1 6.741 -7.251 -4.125 2 H2 LEU 1 H2 LEU 1 6.333 -7.026 -2.490 3 H3 LEU 1 H3 LEU 1 7.156 -8.429 -2.972 4 HA LEU 1 HA LEU 1 5.311 -9.365 -3.959 5 1HB LEU 1 1HB LEU 1 5.111 -9.123 -1.455 6 2HB LEU 1 2HB LEU 1 4.132 -7.681 -1.729 7 HG LEU 1 HG LEU 1 3.313 -10.097 -3.248 8 1HD1 LEU 1 1HD1 LEU 1 3.180 -9.894 -0.236 9 2HD1 LEU 1 2HD1 LEU 1 2.025 -10.860 -1.155 10 3HD1 LEU 1 3HD1 LEU 1 3.745 -11.248 -1.215 11 1HD2 LEU 1 1HD2 LEU 1 2.223 -7.691 -2.951 12 2HD2 LEU 1 2HD2 LEU 1 1.208 -9.128 -3.075 13 3HD2 LEU 1 3HD2 LEU 1 1.549 -8.423 -1.494 14 H GLY 2 H GLY 2 4.542 -5.974 -3.170 15 1HA GLY 2 1HA GLY 2 2.287 -5.746 -4.854 16 2HA GLY 2 2HA GLY 2 3.717 -5.240 -5.750 17 H ALA 3 H ALA 3 1.505 -4.485 -3.189 18 HA ALA 3 HA ALA 3 2.669 -1.779 -3.024 19 1HB ALA 3 1HB ALA 3 -0.111 -2.834 -2.516 20 2HB ALA 3 2HB ALA 3 0.401 -1.638 -3.707 21 3HB ALA 3 3HB ALA 3 0.397 -1.229 -1.991 22 H SER 4 H SER 4 3.904 -3.852 -1.581 23 HA SER 4 HA SER 4 3.069 -3.317 1.196 24 1HB SER 4 1HB SER 4 3.349 -5.741 0.295 25 2HB SER 4 2HB SER 4 5.076 -5.414 0.388 26 HG SER 4 HG SER 4 4.287 -6.319 2.326 27 H TRP 5 H TRP 5 4.246 -2.139 2.448 28 HA TRP 5 HA TRP 5 6.393 -0.625 1.473 29 1HB TRP 5 1HB TRP 5 4.741 -0.282 3.517 30 2HB TRP 5 2HB TRP 5 6.084 -1.005 4.407 31 HD1 TRP 5 HD1 TRP 5 5.493 1.787 1.828 32 HE1 TRP 5 HE1 TRP 5 7.193 3.688 2.297 33 HE3 TRP 5 HE3 TRP 5 8.108 -0.319 5.648 34 HZ2 TRP 5 HZ2 TRP 5 9.393 4.213 4.083 35 HZ3 TRP 5 HZ3 TRP 5 9.985 0.880 6.721 36 HH2 TRP 5 HH2 TRP 5 10.631 3.145 5.946 37 H HIS 6 H HIS 6 8.491 -0.817 1.525 38 HA HIS 6 HA HIS 6 9.709 -3.095 2.959 39 1HB HIS 6 1HB HIS 6 9.999 -2.178 0.147 40 2HB HIS 6 2HB HIS 6 11.477 -2.668 0.970 41 HD1 HIS 6 HD1 HIS 6 11.046 -5.088 2.404 42 HD2 HIS 6 HD2 HIS 6 8.766 -4.350 -1.008 43 HE1 HIS 6 HE1 HIS 6 10.142 -7.329 1.648 44 H ARG 7 H ARG 7 10.169 0.158 1.646 45 HA ARG 7 HA ARG 7 11.447 1.178 3.930 46 1HB ARG 7 1HB ARG 7 13.182 -0.243 2.059 47 2HB ARG 7 2HB ARG 7 13.680 1.433 2.285 48 1HG ARG 7 1HG ARG 7 14.197 1.131 4.488 49 2HG ARG 7 2HG ARG 7 12.911 -0.050 4.738 50 1HD ARG 7 1HD ARG 7 14.930 -1.036 2.878 51 2HD ARG 7 2HD ARG 7 15.628 -0.612 4.438 52 HE ARG 7 HE ARG 7 13.825 -2.799 3.893 53 1HH1 ARG 7 1HH1 ARG 7 15.006 -0.590 6.338 54 2HH1 ARG 7 2HH1 ARG 7 14.606 -1.646 7.648 55 1HH2 ARG 7 1HH2 ARG 7 13.323 -4.147 5.630 56 2HH2 ARG 7 2HH2 ARG 7 13.662 -3.645 7.253 57 HA PRO 8 HA PRO 8 10.744 4.895 1.665 58 1HB PRO 8 1HB PRO 8 12.574 6.600 2.759 59 2HB PRO 8 2HB PRO 8 11.126 6.024 3.601 60 1HG PRO 8 1HG PRO 8 13.959 5.253 3.997 61 2HG PRO 8 2HG PRO 8 12.613 5.231 5.146 62 1HD PRO 8 1HD PRO 8 13.675 2.991 3.761 63 2HD PRO 8 2HD PRO 8 12.168 3.038 4.701 64 H ASP 9 H ASP 9 12.095 3.297 -0.005 65 HA ASP 9 HA ASP 9 13.592 3.114 -1.742 66 1HB ASP 9 1HB ASP 9 13.583 5.013 -3.249 67 2HB ASP 9 2HB ASP 9 11.982 4.821 -2.546 68 H LYS 10 H LYS 10 15.480 4.672 -2.884 69 HA LYS 10 HA LYS 10 17.401 5.216 -0.703 70 1HB LYS 10 1HB LYS 10 17.591 3.093 -2.428 71 2HB LYS 10 2HB LYS 10 18.543 4.314 -3.270 72 1HG LYS 10 1HG LYS 10 20.152 4.391 -1.630 73 2HG LYS 10 2HG LYS 10 19.004 4.036 -0.339 74 1HD LYS 10 1HD LYS 10 19.785 1.973 -2.406 75 2HD LYS 10 2HD LYS 10 20.683 2.183 -0.902 76 1HE LYS 10 1HE LYS 10 18.773 1.624 0.425 77 2HE LYS 10 2HE LYS 10 17.690 1.744 -0.962 78 1HZ LYS 10 1HZ LYS 10 19.924 -0.178 -0.965 79 2HZ LYS 10 2HZ LYS 10 18.457 -0.564 -0.199 80 3HZ LYS 10 3HZ LYS 10 18.486 -0.214 -1.862 No H/Q in entry = 80 Start of MODEL 28 1 H1 LEU 1 H1 LEU 1 2.412 -5.317 -8.819 2 H2 LEU 1 H2 LEU 1 1.223 -6.300 -9.524 3 H3 LEU 1 H3 LEU 1 1.954 -5.067 -10.436 4 HA LEU 1 HA LEU 1 0.924 -3.373 -9.161 5 1HB LEU 1 1HB LEU 1 -0.421 -5.000 -10.849 6 2HB LEU 1 2HB LEU 1 -1.371 -5.252 -9.383 7 HG LEU 1 HG LEU 1 -1.222 -2.604 -9.238 8 1HD1 LEU 1 1HD1 LEU 1 -0.502 -3.300 -12.059 9 2HD1 LEU 1 2HD1 LEU 1 -1.554 -1.911 -11.786 10 3HD1 LEU 1 3HD1 LEU 1 0.052 -1.956 -11.060 11 1HD2 LEU 1 1HD2 LEU 1 -3.208 -4.292 -9.701 12 2HD2 LEU 1 2HD2 LEU 1 -3.424 -2.568 -9.997 13 3HD2 LEU 1 3HD2 LEU 1 -3.087 -3.657 -11.342 14 H GLY 2 H GLY 2 -0.481 -2.777 -7.391 15 1HA GLY 2 1HA GLY 2 -0.454 -4.738 -5.167 16 2HA GLY 2 2HA GLY 2 -1.729 -3.541 -5.393 17 H ALA 3 H ALA 3 -0.277 -3.781 -3.004 18 HA ALA 3 HA ALA 3 1.660 -1.573 -3.032 19 1HB ALA 3 1HB ALA 3 0.464 -0.633 -0.973 20 2HB ALA 3 2HB ALA 3 -0.923 -1.599 -1.476 21 3HB ALA 3 3HB ALA 3 -0.297 -0.335 -2.536 22 H SER 4 H SER 4 2.998 -1.486 -1.198 23 HA SER 4 HA SER 4 2.816 -3.111 1.075 24 1HB SER 4 1HB SER 4 3.304 -4.756 -1.030 25 2HB SER 4 2HB SER 4 4.953 -4.327 -0.582 26 HG SER 4 HG SER 4 4.452 -4.978 1.548 27 H TRP 5 H TRP 5 4.449 -2.729 2.496 28 HA TRP 5 HA TRP 5 6.261 -0.579 1.699 29 1HB TRP 5 1HB TRP 5 4.721 -0.744 3.882 30 2HB TRP 5 2HB TRP 5 6.167 -1.534 4.514 31 HD1 TRP 5 HD1 TRP 5 5.156 1.713 2.702 32 HE1 TRP 5 HE1 TRP 5 6.810 3.572 3.410 33 HE3 TRP 5 HE3 TRP 5 8.339 -1.012 5.599 34 HZ2 TRP 5 HZ2 TRP 5 9.187 3.846 5.004 35 HZ3 TRP 5 HZ3 TRP 5 10.277 0.055 6.698 36 HH2 TRP 5 HH2 TRP 5 10.709 2.481 6.407 37 H HIS 6 H HIS 6 8.435 -0.597 2.091 38 HA HIS 6 HA HIS 6 9.737 -3.072 2.940 39 1HB HIS 6 1HB HIS 6 9.530 -2.257 0.172 40 2HB HIS 6 2HB HIS 6 11.216 -2.210 0.680 41 HD1 HIS 6 HD1 HIS 6 12.408 -4.410 0.739 42 HD2 HIS 6 HD2 HIS 6 8.268 -4.898 0.812 43 HE1 HIS 6 HE1 HIS 6 11.978 -6.902 0.608 44 H ARG 7 H ARG 7 10.180 0.201 1.661 45 HA ARG 7 HA ARG 7 11.526 1.220 3.891 46 1HB ARG 7 1HB ARG 7 13.222 -0.309 2.071 47 2HB ARG 7 2HB ARG 7 13.762 1.359 2.224 48 1HG ARG 7 1HG ARG 7 14.175 1.174 4.491 49 2HG ARG 7 2HG ARG 7 13.014 -0.137 4.701 50 1HD ARG 7 1HD ARG 7 14.792 -1.284 2.968 51 2HD ARG 7 2HD ARG 7 15.858 -0.245 3.910 52 HE ARG 7 HE ARG 7 14.161 -1.641 5.672 53 1HH1 ARG 7 1HH1 ARG 7 16.813 -2.230 3.468 54 2HH1 ARG 7 2HH1 ARG 7 17.393 -3.601 4.349 55 1HH2 ARG 7 1HH2 ARG 7 14.950 -3.436 6.795 56 2HH2 ARG 7 2HH2 ARG 7 16.348 -4.279 6.217 57 HA PRO 8 HA PRO 8 10.772 4.823 1.444 58 1HB PRO 8 1HB PRO 8 12.271 6.664 2.791 59 2HB PRO 8 2HB PRO 8 10.754 5.982 3.399 60 1HG PRO 8 1HG PRO 8 13.529 5.455 4.275 61 2HG PRO 8 2HG PRO 8 12.012 5.282 5.171 62 1HD PRO 8 1HD PRO 8 13.525 3.194 3.950 63 2HD PRO 8 2HD PRO 8 11.913 3.055 4.689 64 H ASP 9 H ASP 9 12.445 3.358 -0.005 65 HA ASP 9 HA ASP 9 14.602 5.209 -0.838 66 1HB ASP 9 1HB ASP 9 14.534 2.197 -1.159 67 2HB ASP 9 2HB ASP 9 15.841 3.271 -1.660 68 H LYS 10 H LYS 10 13.070 6.287 -2.201 69 HA LYS 10 HA LYS 10 11.670 4.882 -4.276 70 1HB LYS 10 1HB LYS 10 11.059 7.164 -3.281 71 2HB LYS 10 2HB LYS 10 12.340 7.823 -4.298 72 1HG LYS 10 1HG LYS 10 11.206 7.373 -6.262 73 2HG LYS 10 2HG LYS 10 10.337 6.003 -5.569 74 1HD LYS 10 1HD LYS 10 8.703 7.720 -5.825 75 2HD LYS 10 2HD LYS 10 9.109 7.713 -4.109 76 1HE LYS 10 1HE LYS 10 10.827 9.522 -4.643 77 2HE LYS 10 2HE LYS 10 10.069 9.643 -6.231 78 1HZ LYS 10 1HZ LYS 10 7.942 10.051 -5.102 79 2HZ LYS 10 2HZ LYS 10 8.745 10.049 -3.604 80 3HZ LYS 10 3HZ LYS 10 9.098 11.246 -4.754 No H/Q in entry = 80 Start of MODEL 29 1 H1 LEU 1 H1 LEU 1 -4.090 -3.613 -3.819 2 H2 LEU 1 H2 LEU 1 -3.644 -2.412 -4.931 3 H3 LEU 1 H3 LEU 1 -2.808 -3.891 -4.897 4 HA LEU 1 HA LEU 1 -1.690 -3.397 -2.960 5 1HB LEU 1 1HB LEU 1 -2.065 -1.040 -4.766 6 2HB LEU 1 2HB LEU 1 -1.176 -0.803 -3.260 7 HG LEU 1 HG LEU 1 0.138 -2.935 -3.961 8 1HD1 LEU 1 1HD1 LEU 1 -1.465 -2.280 -6.386 9 2HD1 LEU 1 2HD1 LEU 1 0.221 -2.731 -6.642 10 3HD1 LEU 1 3HD1 LEU 1 -0.873 -3.841 -5.817 11 1HD2 LEU 1 1HD2 LEU 1 0.391 -0.260 -5.362 12 2HD2 LEU 1 2HD2 LEU 1 1.216 -0.779 -3.892 13 3HD2 LEU 1 3HD2 LEU 1 1.628 -1.515 -5.441 14 H GLY 2 H GLY 2 -2.643 -3.570 -1.004 15 1HA GLY 2 1HA GLY 2 -4.310 -3.068 0.636 16 2HA GLY 2 2HA GLY 2 -4.560 -1.505 -0.138 17 H ALA 3 H ALA 3 -1.434 -2.927 0.634 18 HA ALA 3 HA ALA 3 -0.421 -0.602 1.859 19 1HB ALA 3 1HB ALA 3 -0.374 -1.209 4.194 20 2HB ALA 3 2HB ALA 3 -2.052 -1.263 3.654 21 3HB ALA 3 3HB ALA 3 -1.142 -2.760 3.855 22 H SER 4 H SER 4 1.338 -1.141 0.565 23 HA SER 4 HA SER 4 2.863 -3.525 1.435 24 1HB SER 4 1HB SER 4 3.430 -2.205 -1.179 25 2HB SER 4 2HB SER 4 3.600 -3.896 -0.716 26 HG SER 4 HG SER 4 1.221 -2.447 -1.266 27 H TRP 5 H TRP 5 4.797 -3.214 2.288 28 HA TRP 5 HA TRP 5 6.083 -0.591 1.913 29 1HB TRP 5 1HB TRP 5 4.932 -1.317 4.260 30 2HB TRP 5 2HB TRP 5 6.558 -1.960 4.492 31 HD1 TRP 5 HD1 TRP 5 4.955 1.300 3.206 32 HE1 TRP 5 HE1 TRP 5 6.409 3.286 4.014 33 HE3 TRP 5 HE3 TRP 5 8.639 -1.254 5.610 34 HZ2 TRP 5 HZ2 TRP 5 8.840 3.709 5.491 35 HZ3 TRP 5 HZ3 TRP 5 10.508 -0.057 6.706 36 HH2 TRP 5 HH2 TRP 5 10.614 2.420 6.651 37 H HIS 6 H HIS 6 8.379 -0.680 2.765 38 HA HIS 6 HA HIS 6 9.842 -3.105 2.713 39 1HB HIS 6 1HB HIS 6 9.259 -2.788 0.247 40 2HB HIS 6 2HB HIS 6 10.264 -1.339 0.295 41 HD1 HIS 6 HD1 HIS 6 11.282 -3.532 -1.501 42 HD2 HIS 6 HD2 HIS 6 12.213 -3.368 2.555 43 HE1 HIS 6 HE1 HIS 6 13.405 -4.884 -1.203 44 H ARG 7 H ARG 7 10.124 0.283 1.713 45 HA ARG 7 HA ARG 7 11.359 1.354 3.912 46 1HB ARG 7 1HB ARG 7 13.248 -0.277 2.360 47 2HB ARG 7 2HB ARG 7 13.783 1.390 2.578 48 1HG ARG 7 1HG ARG 7 13.884 1.210 4.885 49 2HG ARG 7 2HG ARG 7 12.681 -0.076 4.945 50 1HD ARG 7 1HD ARG 7 14.221 -1.722 4.557 51 2HD ARG 7 2HD ARG 7 15.185 -0.711 3.485 52 HE ARG 7 HE ARG 7 16.495 -0.168 5.309 53 1HH1 ARG 7 1HH1 ARG 7 13.372 -1.270 6.442 54 2HH1 ARG 7 2HH1 ARG 7 13.822 -1.187 8.110 55 1HH2 ARG 7 1HH2 ARG 7 17.039 -0.072 7.496 56 2HH2 ARG 7 2HH2 ARG 7 15.879 -0.514 8.704 57 HA PRO 8 HA PRO 8 10.933 4.764 1.128 58 1HB PRO 8 1HB PRO 8 12.043 6.733 2.655 59 2HB PRO 8 2HB PRO 8 10.458 6.008 2.970 60 1HG PRO 8 1HG PRO 8 12.993 5.670 4.444 61 2HG PRO 8 2HG PRO 8 11.330 5.435 4.998 62 1HD PRO 8 1HD PRO 8 13.189 3.409 4.208 63 2HD PRO 8 2HD PRO 8 11.481 3.188 4.639 64 H ASP 9 H ASP 9 12.923 3.309 0.149 65 HA ASP 9 HA ASP 9 15.179 5.183 -0.264 66 1HB ASP 9 1HB ASP 9 16.497 3.167 -0.921 67 2HB ASP 9 2HB ASP 9 15.965 3.129 0.760 68 H LYS 10 H LYS 10 15.904 5.551 -2.352 69 HA LYS 10 HA LYS 10 15.722 5.847 -4.626 70 1HB LYS 10 1HB LYS 10 15.986 3.322 -4.541 71 2HB LYS 10 2HB LYS 10 14.229 3.220 -4.666 72 1HG LYS 10 1HG LYS 10 14.835 3.114 -6.910 73 2HG LYS 10 2HG LYS 10 14.585 4.849 -6.712 74 1HD LYS 10 1HD LYS 10 16.885 5.304 -6.645 75 2HD LYS 10 2HD LYS 10 17.297 3.645 -6.209 76 1HE LYS 10 1HE LYS 10 17.209 2.906 -8.375 77 2HE LYS 10 2HE LYS 10 15.903 4.010 -8.807 78 1HZ LYS 10 1HZ LYS 10 18.579 5.068 -8.191 79 2HZ LYS 10 2HZ LYS 10 18.264 4.420 -9.727 80 3HZ LYS 10 3HZ LYS 10 17.355 5.739 -9.161 No H/Q in entry = 80 Start of MODEL 30 1 H1 LEU 1 H1 LEU 1 2.627 -7.658 -2.071 2 H2 LEU 1 H2 LEU 1 2.493 -9.271 -2.588 3 H3 LEU 1 H3 LEU 1 2.696 -8.026 -3.726 4 HA LEU 1 HA LEU 1 0.409 -8.744 -3.721 5 1HB LEU 1 1HB LEU 1 0.903 -8.657 -0.831 6 2HB LEU 1 2HB LEU 1 -0.595 -7.841 -1.281 7 HG LEU 1 HG LEU 1 -0.988 -9.977 -2.761 8 1HD1 LEU 1 1HD1 LEU 1 1.268 -10.726 -0.955 9 2HD1 LEU 1 2HD1 LEU 1 0.001 -11.925 -1.212 10 3HD1 LEU 1 3HD1 LEU 1 0.903 -11.287 -2.587 11 1HD2 LEU 1 1HD2 LEU 1 -2.128 -9.145 -0.549 12 2HD2 LEU 1 2HD2 LEU 1 -2.367 -10.817 -1.060 13 3HD2 LEU 1 3HD2 LEU 1 -1.199 -10.440 0.206 14 H GLY 2 H GLY 2 0.244 -7.060 -5.143 15 1HA GLY 2 1HA GLY 2 -1.022 -4.675 -4.337 16 2HA GLY 2 2HA GLY 2 -0.302 -4.959 -5.920 17 H ALA 3 H ALA 3 0.088 -3.537 -2.798 18 HA ALA 3 HA ALA 3 2.806 -2.606 -3.486 19 1HB ALA 3 1HB ALA 3 0.720 -0.799 -2.263 20 2HB ALA 3 2HB ALA 3 2.296 -0.354 -2.921 21 3HB ALA 3 3HB ALA 3 1.003 -0.875 -4.002 22 H SER 4 H SER 4 4.173 -3.049 -1.894 23 HA SER 4 HA SER 4 3.143 -3.075 0.879 24 1HB SER 4 1HB SER 4 4.858 -5.106 -0.523 25 2HB SER 4 2HB SER 4 4.996 -4.877 1.217 26 HG SER 4 HG SER 4 2.896 -5.462 1.462 27 H TRP 5 H TRP 5 4.451 -2.341 2.453 28 HA TRP 5 HA TRP 5 6.469 -0.459 1.599 29 1HB TRP 5 1HB TRP 5 4.678 -0.302 3.554 30 2HB TRP 5 2HB TRP 5 5.985 -1.038 4.484 31 HD1 TRP 5 HD1 TRP 5 5.354 1.967 2.171 32 HE1 TRP 5 HE1 TRP 5 6.975 3.866 2.866 33 HE3 TRP 5 HE3 TRP 5 8.029 -0.454 5.760 34 HZ2 TRP 5 HZ2 TRP 5 9.141 4.272 4.719 35 HZ3 TRP 5 HZ3 TRP 5 9.851 0.690 6.974 36 HH2 TRP 5 HH2 TRP 5 10.414 3.051 6.462 37 H HIS 6 H HIS 6 8.508 -0.969 1.324 38 HA HIS 6 HA HIS 6 9.689 -3.131 2.960 39 1HB HIS 6 1HB HIS 6 10.044 -2.320 0.121 40 2HB HIS 6 2HB HIS 6 11.491 -2.837 0.985 41 HD1 HIS 6 HD1 HIS 6 11.712 -5.134 -0.145 42 HD2 HIS 6 HD2 HIS 6 7.987 -4.541 1.631 43 HE1 HIS 6 HE1 HIS 6 10.539 -7.380 -0.169 44 H ARG 7 H ARG 7 10.044 0.146 1.753 45 HA ARG 7 HA ARG 7 11.335 1.214 3.935 46 1HB ARG 7 1HB ARG 7 13.167 -0.370 2.329 47 2HB ARG 7 2HB ARG 7 13.669 1.320 2.364 48 1HG ARG 7 1HG ARG 7 13.818 1.350 4.720 49 2HG ARG 7 2HG ARG 7 12.851 -0.116 4.885 50 1HD ARG 7 1HD ARG 7 14.609 -1.511 4.294 51 2HD ARG 7 2HD ARG 7 15.423 -0.262 3.359 52 HE ARG 7 HE ARG 7 15.381 0.445 6.116 53 1HH1 ARG 7 1HH1 ARG 7 16.915 -1.761 3.871 54 2HH1 ARG 7 2HH1 ARG 7 18.374 -1.864 4.793 55 1HH2 ARG 7 1HH2 ARG 7 17.303 0.284 7.288 56 2HH2 ARG 7 2HH2 ARG 7 18.597 -0.715 6.711 57 HA PRO 8 HA PRO 8 10.698 4.763 1.390 58 1HB PRO 8 1HB PRO 8 12.145 6.632 2.749 59 2HB PRO 8 2HB PRO 8 10.616 5.950 3.324 60 1HG PRO 8 1HG PRO 8 13.369 5.446 4.280 61 2HG PRO 8 2HG PRO 8 11.833 5.300 5.144 62 1HD PRO 8 1HD PRO 8 13.363 3.177 4.020 63 2HD PRO 8 2HD PRO 8 11.726 3.066 4.702 64 H ASP 9 H ASP 9 12.473 3.265 0.041 65 HA ASP 9 HA ASP 9 14.180 3.297 -1.511 66 1HB ASP 9 1HB ASP 9 12.727 5.397 -2.089 67 2HB ASP 9 2HB ASP 9 14.114 6.294 -1.469 68 H LYS 10 H LYS 10 15.766 2.526 -0.039 69 HA LYS 10 HA LYS 10 17.880 4.495 0.463 70 1HB LYS 10 1HB LYS 10 16.308 3.998 2.550 71 2HB LYS 10 2HB LYS 10 17.328 2.563 2.671 72 1HG LYS 10 1HG LYS 10 19.211 4.497 2.235 73 2HG LYS 10 2HG LYS 10 18.003 5.407 3.143 74 1HD LYS 10 1HD LYS 10 19.115 2.730 4.029 75 2HD LYS 10 2HD LYS 10 19.723 4.286 4.598 76 1HE LYS 10 1HE LYS 10 17.519 4.851 5.499 77 2HE LYS 10 2HE LYS 10 16.852 3.345 4.868 78 1HZ LYS 10 1HZ LYS 10 18.524 2.163 6.252 79 2HZ LYS 10 2HZ LYS 10 18.931 3.649 6.964 80 3HZ LYS 10 3HZ LYS 10 17.367 3.021 7.152 No H/Q in entry = 80 Start of MODEL 31 1 H1 LEU 1 H1 LEU 1 0.984 3.309 -2.944 2 H2 LEU 1 H2 LEU 1 -0.289 4.369 -3.306 3 H3 LEU 1 H3 LEU 1 1.172 4.979 -2.690 4 HA LEU 1 HA LEU 1 0.787 4.170 -0.565 5 1HB LEU 1 1HB LEU 1 -0.840 6.000 -1.515 6 2HB LEU 1 2HB LEU 1 -2.049 4.723 -1.394 7 HG LEU 1 HG LEU 1 -0.295 5.083 0.978 8 1HD1 LEU 1 1HD1 LEU 1 -0.757 7.422 0.311 9 2HD1 LEU 1 2HD1 LEU 1 -2.483 7.063 0.271 10 3HD1 LEU 1 3HD1 LEU 1 -1.603 6.997 1.799 11 1HD2 LEU 1 1HD2 LEU 1 -2.185 3.440 0.809 12 2HD2 LEU 1 2HD2 LEU 1 -2.377 4.579 2.142 13 3HD2 LEU 1 3HD2 LEU 1 -3.300 4.797 0.656 14 H GLY 2 H GLY 2 -1.452 2.750 -2.912 15 1HA GLY 2 1HA GLY 2 -2.795 0.842 -2.746 16 2HA GLY 2 2HA GLY 2 -2.275 0.653 -1.072 17 H ALA 3 H ALA 3 -0.181 -0.272 -0.666 18 HA ALA 3 HA ALA 3 0.400 -2.511 -2.316 19 1HB ALA 3 1HB ALA 3 1.434 -0.574 -3.634 20 2HB ALA 3 2HB ALA 3 2.503 -1.924 -3.253 21 3HB ALA 3 3HB ALA 3 2.593 -0.434 -2.312 22 H SER 4 H SER 4 3.015 -3.023 -1.625 23 HA SER 4 HA SER 4 2.776 -3.349 1.278 24 1HB SER 4 1HB SER 4 4.874 -4.854 0.777 25 2HB SER 4 2HB SER 4 3.259 -5.440 0.389 26 HG SER 4 HG SER 4 5.081 -4.148 -1.371 27 H TRP 5 H TRP 5 4.575 -2.966 2.634 28 HA TRP 5 HA TRP 5 6.175 -0.679 1.726 29 1HB TRP 5 1HB TRP 5 4.656 -0.862 3.913 30 2HB TRP 5 2HB TRP 5 6.144 -1.540 4.571 31 HD1 TRP 5 HD1 TRP 5 4.952 1.573 2.644 32 HE1 TRP 5 HE1 TRP 5 6.457 3.565 3.330 33 HE3 TRP 5 HE3 TRP 5 8.249 -0.840 5.676 34 HZ2 TRP 5 HZ2 TRP 5 8.770 4.047 4.966 35 HZ3 TRP 5 HZ3 TRP 5 10.082 0.387 6.789 36 HH2 TRP 5 HH2 TRP 5 10.352 2.828 6.439 37 H HIS 6 H HIS 6 8.349 -0.662 1.761 38 HA HIS 6 HA HIS 6 9.755 -3.083 2.704 39 1HB HIS 6 1HB HIS 6 9.722 -1.866 0.019 40 2HB HIS 6 2HB HIS 6 11.338 -2.174 0.648 41 HD1 HIS 6 HD1 HIS 6 11.371 -4.056 -1.312 42 HD2 HIS 6 HD2 HIS 6 8.812 -4.792 1.895 43 HE1 HIS 6 HE1 HIS 6 10.784 -6.516 -1.415 44 H ARG 7 H ARG 7 10.096 0.287 1.678 45 HA ARG 7 HA ARG 7 11.207 1.380 3.930 46 1HB ARG 7 1HB ARG 7 13.179 -0.264 2.495 47 2HB ARG 7 2HB ARG 7 13.710 1.400 2.743 48 1HG ARG 7 1HG ARG 7 13.763 1.190 5.029 49 2HG ARG 7 2HG ARG 7 12.426 0.038 5.060 50 1HD ARG 7 1HD ARG 7 14.292 -1.281 5.624 51 2HD ARG 7 2HD ARG 7 14.073 -1.591 3.906 52 HE ARG 7 HE ARG 7 16.151 -0.647 3.560 53 1HH1 ARG 7 1HH1 ARG 7 14.858 0.536 6.591 54 2HH1 ARG 7 2HH1 ARG 7 16.287 1.429 6.983 55 1HH2 ARG 7 1HH2 ARG 7 17.994 0.531 4.110 56 2HH2 ARG 7 2HH2 ARG 7 18.048 1.428 5.591 57 HA PRO 8 HA PRO 8 10.982 4.789 1.124 58 1HB PRO 8 1HB PRO 8 12.155 6.732 2.637 59 2HB PRO 8 2HB PRO 8 10.545 6.065 2.954 60 1HG PRO 8 1HG PRO 8 13.066 5.648 4.434 61 2HG PRO 8 2HG PRO 8 11.395 5.489 4.992 62 1HD PRO 8 1HD PRO 8 13.166 3.375 4.234 63 2HD PRO 8 2HD PRO 8 11.445 3.236 4.654 64 H ASP 9 H ASP 9 12.953 3.240 0.199 65 HA ASP 9 HA ASP 9 15.327 4.969 -0.124 66 1HB ASP 9 1HB ASP 9 16.430 2.897 -0.993 67 2HB ASP 9 2HB ASP 9 15.907 2.765 0.686 68 H LYS 10 H LYS 10 15.956 5.671 -2.102 69 HA LYS 10 HA LYS 10 14.695 4.638 -4.519 70 1HB LYS 10 1HB LYS 10 13.238 6.532 -3.481 71 2HB LYS 10 2HB LYS 10 14.519 7.602 -4.053 72 1HG LYS 10 1HG LYS 10 14.261 6.641 -6.336 73 2HG LYS 10 2HG LYS 10 12.919 5.659 -5.746 74 1HD LYS 10 1HD LYS 10 12.951 8.665 -5.443 75 2HD LYS 10 2HD LYS 10 12.301 7.878 -6.882 76 1HE LYS 10 1HE LYS 10 11.039 6.424 -5.002 77 2HE LYS 10 2HE LYS 10 11.229 7.932 -4.107 78 1HZ LYS 10 1HZ LYS 10 10.358 8.993 -6.271 79 2HZ LYS 10 2HZ LYS 10 9.771 7.438 -6.616 80 3HZ LYS 10 3HZ LYS 10 9.253 8.250 -5.216 No H/Q in entry = 80 Start of MODEL 32 1 H1 LEU 1 H1 LEU 1 0.466 -3.419 -4.537 2 H2 LEU 1 H2 LEU 1 1.362 -4.259 -5.707 3 H3 LEU 1 H3 LEU 1 -0.052 -3.431 -6.156 4 HA LEU 1 HA LEU 1 -0.806 -5.587 -6.068 5 1HB LEU 1 1HB LEU 1 1.293 -5.808 -3.958 6 2HB LEU 1 2HB LEU 1 -0.091 -6.895 -3.839 7 HG LEU 1 HG LEU 1 1.259 -6.574 -6.494 8 1HD1 LEU 1 1HD1 LEU 1 2.401 -7.850 -4.051 9 2HD1 LEU 1 2HD1 LEU 1 2.562 -8.729 -5.571 10 3HD1 LEU 1 3HD1 LEU 1 3.227 -7.103 -5.419 11 1HD2 LEU 1 1HD2 LEU 1 -0.897 -7.959 -5.798 12 2HD2 LEU 1 2HD2 LEU 1 0.260 -8.622 -6.952 13 3HD2 LEU 1 3HD2 LEU 1 0.303 -9.136 -5.266 14 H GLY 2 H GLY 2 -0.231 -4.628 -2.687 15 1HA GLY 2 1HA GLY 2 -2.649 -5.172 -1.570 16 2HA GLY 2 2HA GLY 2 -2.922 -3.620 -2.356 17 H ALA 3 H ALA 3 -0.893 -2.086 -1.941 18 HA ALA 3 HA ALA 3 0.189 -0.751 -0.414 19 1HB ALA 3 1HB ALA 3 -0.710 -1.121 2.055 20 2HB ALA 3 2HB ALA 3 -1.994 -1.983 1.209 21 3HB ALA 3 3HB ALA 3 -1.686 -0.285 0.846 22 H SER 4 H SER 4 2.139 -1.928 -0.802 23 HA SER 4 HA SER 4 2.902 -3.694 1.448 24 1HB SER 4 1HB SER 4 4.740 -4.337 -0.409 25 2HB SER 4 2HB SER 4 3.196 -5.173 -0.273 26 HG SER 4 HG SER 4 3.779 -2.949 -1.947 27 H TRP 5 H TRP 5 4.613 -3.164 2.617 28 HA TRP 5 HA TRP 5 6.068 -0.724 1.838 29 1HB TRP 5 1HB TRP 5 4.757 -1.187 4.155 30 2HB TRP 5 2HB TRP 5 6.353 -1.801 4.588 31 HD1 TRP 5 HD1 TRP 5 4.819 1.337 2.946 32 HE1 TRP 5 HE1 TRP 5 6.244 3.381 3.645 33 HE3 TRP 5 HE3 TRP 5 8.435 -1.012 5.659 34 HZ2 TRP 5 HZ2 TRP 5 8.620 3.929 5.165 35 HZ3 TRP 5 HZ3 TRP 5 10.259 0.277 6.721 36 HH2 TRP 5 HH2 TRP 5 10.359 2.743 6.479 37 H HIS 6 H HIS 6 8.296 -0.584 2.172 38 HA HIS 6 HA HIS 6 9.792 -3.062 2.621 39 1HB HIS 6 1HB HIS 6 9.447 -1.780 0.027 40 2HB HIS 6 2HB HIS 6 11.145 -1.820 0.495 41 HD1 HIS 6 HD1 HIS 6 11.387 -3.632 -1.480 42 HD2 HIS 6 HD2 HIS 6 9.140 -4.856 1.811 43 HE1 HIS 6 HE1 HIS 6 11.197 -6.152 -1.641 44 H ARG 7 H ARG 7 10.104 0.337 1.673 45 HA ARG 7 HA ARG 7 11.190 1.438 3.917 46 1HB ARG 7 1HB ARG 7 13.197 -0.232 2.542 47 2HB ARG 7 2HB ARG 7 13.726 1.421 2.853 48 1HG ARG 7 1HG ARG 7 13.696 1.151 5.130 49 2HG ARG 7 2HG ARG 7 12.331 0.033 5.085 50 1HD ARG 7 1HD ARG 7 13.815 -1.729 4.189 51 2HD ARG 7 2HD ARG 7 15.175 -0.615 4.262 52 HE ARG 7 HE ARG 7 14.199 -0.635 6.822 53 1HH1 ARG 7 1HH1 ARG 7 15.243 -3.110 4.577 54 2HH1 ARG 7 2HH1 ARG 7 15.790 -4.173 5.827 55 1HH2 ARG 7 1HH2 ARG 7 14.925 -2.052 8.421 56 2HH2 ARG 7 2HH2 ARG 7 15.611 -3.582 7.984 57 HA PRO 8 HA PRO 8 11.092 4.771 1.003 58 1HB PRO 8 1HB PRO 8 12.086 6.770 2.571 59 2HB PRO 8 2HB PRO 8 10.467 6.077 2.756 60 1HG PRO 8 1HG PRO 8 12.844 5.753 4.474 61 2HG PRO 8 2HG PRO 8 11.132 5.552 4.872 62 1HD PRO 8 1HD PRO 8 13.036 3.484 4.315 63 2HD PRO 8 2HD PRO 8 11.291 3.294 4.600 64 H ASP 9 H ASP 9 13.161 3.247 0.289 65 HA ASP 9 HA ASP 9 14.998 5.024 -0.909 66 1HB ASP 9 1HB ASP 9 15.722 4.826 1.646 67 2HB ASP 9 2HB ASP 9 16.477 3.343 1.061 68 H LYS 10 H LYS 10 16.220 4.014 -2.473 69 HA LYS 10 HA LYS 10 16.811 2.370 -3.969 70 1HB LYS 10 1HB LYS 10 17.770 1.460 -1.685 71 2HB LYS 10 2HB LYS 10 16.488 0.261 -1.868 72 1HG LYS 10 1HG LYS 10 17.347 -0.159 -4.212 73 2HG LYS 10 2HG LYS 10 18.732 0.856 -3.813 74 1HD LYS 10 1HD LYS 10 19.410 -0.629 -2.044 75 2HD LYS 10 2HD LYS 10 17.917 -1.558 -2.177 76 1HE LYS 10 1HE LYS 10 19.384 -2.894 -3.397 77 2HE LYS 10 2HE LYS 10 18.693 -1.892 -4.673 78 1HZ LYS 10 1HZ LYS 10 20.604 -0.350 -4.304 79 2HZ LYS 10 2HZ LYS 10 21.296 -1.530 -3.303 80 3HZ LYS 10 3HZ LYS 10 21.027 -1.865 -4.947 No H/Q in entry = 80 Start of MODEL 33 1 H1 LEU 1 H1 LEU 1 -6.390 -0.473 -2.328 2 H2 LEU 1 H2 LEU 1 -5.133 -0.449 -3.471 3 H3 LEU 1 H3 LEU 1 -6.701 -0.907 -3.938 4 HA LEU 1 HA LEU 1 -6.582 -2.952 -2.905 5 1HB LEU 1 1HB LEU 1 -4.342 -2.085 -4.514 6 2HB LEU 1 2HB LEU 1 -3.788 -3.277 -3.339 7 HG LEU 1 HG LEU 1 -6.300 -3.756 -4.933 8 1HD1 LEU 1 1HD1 LEU 1 -4.277 -3.203 -6.422 9 2HD1 LEU 1 2HD1 LEU 1 -3.557 -4.686 -5.796 10 3HD1 LEU 1 3HD1 LEU 1 -5.068 -4.752 -6.704 11 1HD2 LEU 1 1HD2 LEU 1 -4.242 -5.472 -3.518 12 2HD2 LEU 1 2HD2 LEU 1 -5.942 -5.270 -3.096 13 3HD2 LEU 1 3HD2 LEU 1 -5.495 -6.140 -4.564 14 H GLY 2 H GLY 2 -3.454 -1.475 -2.026 15 1HA GLY 2 1HA GLY 2 -3.421 -2.868 0.511 16 2HA GLY 2 2HA GLY 2 -3.675 -1.131 0.658 17 H ALA 3 H ALA 3 -1.753 -2.666 -1.851 18 HA ALA 3 HA ALA 3 0.474 -2.506 -2.405 19 1HB ALA 3 1HB ALA 3 1.673 -0.464 -1.738 20 2HB ALA 3 2HB ALA 3 0.379 -0.071 -0.607 21 3HB ALA 3 3HB ALA 3 0.060 -0.082 -2.341 22 H SER 4 H SER 4 2.754 -2.208 -1.300 23 HA SER 4 HA SER 4 2.717 -3.415 1.391 24 1HB SER 4 1HB SER 4 4.759 -4.408 -0.535 25 2HB SER 4 2HB SER 4 3.988 -5.237 0.815 26 HG SER 4 HG SER 4 3.384 -5.476 -1.693 27 H TRP 5 H TRP 5 4.562 -3.041 2.635 28 HA TRP 5 HA TRP 5 6.107 -0.704 1.750 29 1HB TRP 5 1HB TRP 5 4.725 -0.993 4.030 30 2HB TRP 5 2HB TRP 5 6.263 -1.676 4.557 31 HD1 TRP 5 HD1 TRP 5 4.958 1.479 2.760 32 HE1 TRP 5 HE1 TRP 5 6.473 3.465 3.429 33 HE3 TRP 5 HE3 TRP 5 8.369 -0.969 5.639 34 HZ2 TRP 5 HZ2 TRP 5 8.836 3.933 4.993 35 HZ3 TRP 5 HZ3 TRP 5 10.234 0.253 6.708 36 HH2 TRP 5 HH2 TRP 5 10.475 2.701 6.390 37 H HIS 6 H HIS 6 8.336 -0.589 2.093 38 HA HIS 6 HA HIS 6 9.771 -3.064 2.718 39 1HB HIS 6 1HB HIS 6 9.599 -1.777 0.071 40 2HB HIS 6 2HB HIS 6 11.240 -2.100 0.612 41 HD1 HIS 6 HD1 HIS 6 10.472 -3.752 -1.704 42 HD2 HIS 6 HD2 HIS 6 9.476 -4.937 2.167 43 HE1 HIS 6 HE1 HIS 6 10.068 -6.248 -1.800 44 H ARG 7 H ARG 7 10.123 0.302 1.668 45 HA ARG 7 HA ARG 7 11.292 1.371 3.921 46 1HB ARG 7 1HB ARG 7 13.205 -0.259 2.390 47 2HB ARG 7 2HB ARG 7 13.751 1.398 2.646 48 1HG ARG 7 1HG ARG 7 13.925 1.138 4.912 49 2HG ARG 7 2HG ARG 7 12.541 0.048 4.998 50 1HD ARG 7 1HD ARG 7 14.606 -1.169 5.514 51 2HD ARG 7 2HD ARG 7 13.909 -1.758 4.010 52 HE ARG 7 HE ARG 7 15.803 0.307 3.487 53 1HH1 ARG 7 1HH1 ARG 7 15.571 -3.058 4.427 54 2HH1 ARG 7 2HH1 ARG 7 17.117 -3.466 3.767 55 1HH2 ARG 7 1HH2 ARG 7 17.812 -0.269 2.639 56 2HH2 ARG 7 2HH2 ARG 7 18.376 -1.902 2.764 57 HA PRO 8 HA PRO 8 10.982 4.818 1.169 58 1HB PRO 8 1HB PRO 8 12.211 6.738 2.670 59 2HB PRO 8 2HB PRO 8 10.605 6.079 3.023 60 1HG PRO 8 1HG PRO 8 13.164 5.629 4.429 61 2HG PRO 8 2HG PRO 8 11.506 5.474 5.030 62 1HD PRO 8 1HD PRO 8 13.242 3.357 4.205 63 2HD PRO 8 2HD PRO 8 11.529 3.224 4.663 64 H ASP 9 H ASP 9 12.901 3.277 0.153 65 HA ASP 9 HA ASP 9 15.450 4.655 -0.009 66 1HB ASP 9 1HB ASP 9 14.323 2.150 -1.235 67 2HB ASP 9 2HB ASP 9 15.827 2.848 -1.836 68 H LYS 10 H LYS 10 15.800 6.315 -1.310 69 HA LYS 10 HA LYS 10 13.923 6.998 -3.402 70 1HB LYS 10 1HB LYS 10 15.775 8.414 -1.814 71 2HB LYS 10 2HB LYS 10 16.366 8.560 -3.468 72 1HG LYS 10 1HG LYS 10 14.837 10.382 -3.106 73 2HG LYS 10 2HG LYS 10 14.012 9.219 -4.143 74 1HD LYS 10 1HD LYS 10 13.169 8.226 -1.849 75 2HD LYS 10 2HD LYS 10 13.538 9.842 -1.248 76 1HE LYS 10 1HE LYS 10 11.326 10.112 -1.930 77 2HE LYS 10 2HE LYS 10 12.195 10.619 -3.378 78 1HZ LYS 10 1HZ LYS 10 11.978 8.345 -4.225 79 2HZ LYS 10 2HZ LYS 10 11.063 7.924 -2.857 80 3HZ LYS 10 3HZ LYS 10 10.469 9.071 -3.961 No H/Q in entry = 80 Start of MODEL 34 1 H1 LEU 1 H1 LEU 1 -2.810 -3.699 -7.575 2 H2 LEU 1 H2 LEU 1 -4.394 -3.086 -7.542 3 H3 LEU 1 H3 LEU 1 -3.167 -2.326 -6.646 4 HA LEU 1 HA LEU 1 -4.282 -3.516 -5.028 5 1HB LEU 1 1HB LEU 1 -4.759 -5.354 -7.310 6 2HB LEU 1 2HB LEU 1 -4.597 -6.124 -5.731 7 HG LEU 1 HG LEU 1 -6.276 -4.401 -4.871 8 1HD1 LEU 1 1HD1 LEU 1 -6.515 -3.974 -7.859 9 2HD1 LEU 1 2HD1 LEU 1 -7.779 -3.513 -6.720 10 3HD1 LEU 1 3HD1 LEU 1 -6.187 -2.760 -6.623 11 1HD2 LEU 1 1HD2 LEU 1 -6.715 -6.850 -5.579 12 2HD2 LEU 1 2HD2 LEU 1 -8.111 -5.776 -5.474 13 3HD2 LEU 1 3HD2 LEU 1 -7.412 -6.162 -7.046 14 H GLY 2 H GLY 2 -3.364 -4.981 -3.487 15 1HA GLY 2 1HA GLY 2 -0.865 -6.326 -4.185 16 2HA GLY 2 2HA GLY 2 -1.716 -6.437 -2.647 17 H ALA 3 H ALA 3 0.987 -5.260 -4.122 18 HA ALA 3 HA ALA 3 2.653 -3.808 -3.491 19 1HB ALA 3 1HB ALA 3 1.691 -1.639 -2.299 20 2HB ALA 3 2HB ALA 3 1.502 -1.886 -4.035 21 3HB ALA 3 3HB ALA 3 0.167 -2.249 -2.942 22 H SER 4 H SER 4 3.690 -2.774 -1.572 23 HA SER 4 HA SER 4 2.793 -3.159 1.068 24 1HB SER 4 1HB SER 4 4.230 -5.470 -0.162 25 2HB SER 4 2HB SER 4 4.629 -5.037 1.498 26 HG SER 4 HG SER 4 2.890 -6.149 1.929 27 H TRP 5 H TRP 5 4.257 -2.492 2.594 28 HA TRP 5 HA TRP 5 6.180 -0.623 1.676 29 1HB TRP 5 1HB TRP 5 4.763 -0.808 3.929 30 2HB TRP 5 2HB TRP 5 6.245 -1.584 4.490 31 HD1 TRP 5 HD1 TRP 5 5.194 1.635 2.632 32 HE1 TRP 5 HE1 TRP 5 6.819 3.523 3.327 33 HE3 TRP 5 HE3 TRP 5 8.348 -1.000 5.635 34 HZ2 TRP 5 HZ2 TRP 5 9.163 3.853 4.954 35 HZ3 TRP 5 HZ3 TRP 5 10.262 0.108 6.746 36 HH2 TRP 5 HH2 TRP 5 10.676 2.531 6.411 37 H HIS 6 H HIS 6 8.406 -0.571 2.255 38 HA HIS 6 HA HIS 6 9.753 -3.068 2.891 39 1HB HIS 6 1HB HIS 6 9.436 -2.187 0.166 40 2HB HIS 6 2HB HIS 6 11.137 -2.076 0.610 41 HD1 HIS 6 HD1 HIS 6 11.703 -4.151 -0.889 42 HD2 HIS 6 HD2 HIS 6 9.044 -4.964 2.217 43 HE1 HIS 6 HE1 HIS 6 11.567 -6.674 -0.705 44 H ARG 7 H ARG 7 10.142 0.241 1.693 45 HA ARG 7 HA ARG 7 11.499 1.257 3.902 46 1HB ARG 7 1HB ARG 7 13.219 -0.293 2.105 47 2HB ARG 7 2HB ARG 7 13.776 1.368 2.310 48 1HG ARG 7 1HG ARG 7 14.217 1.092 4.545 49 2HG ARG 7 2HG ARG 7 12.904 -0.065 4.770 50 1HD ARG 7 1HD ARG 7 14.217 -1.855 4.253 51 2HD ARG 7 2HD ARG 7 15.091 -0.981 2.999 52 HE ARG 7 HE ARG 7 16.698 -0.422 4.578 53 1HH1 ARG 7 1HH1 ARG 7 13.805 -1.548 6.197 54 2HH1 ARG 7 2HH1 ARG 7 14.552 -1.575 7.757 55 1HH2 ARG 7 1HH2 ARG 7 17.633 -0.472 6.630 56 2HH2 ARG 7 2HH2 ARG 7 16.700 -0.971 8.002 57 HA PRO 8 HA PRO 8 10.821 4.827 1.390 58 1HB PRO 8 1HB PRO 8 12.270 6.682 2.769 59 2HB PRO 8 2HB PRO 8 10.733 6.005 3.331 60 1HG PRO 8 1HG PRO 8 13.473 5.493 4.312 61 2HG PRO 8 2HG PRO 8 11.925 5.319 5.152 62 1HD PRO 8 1HD PRO 8 13.494 3.231 3.995 63 2HD PRO 8 2HD PRO 8 11.862 3.088 4.689 64 H ASP 9 H ASP 9 12.553 3.340 0.023 65 HA ASP 9 HA ASP 9 14.673 5.230 -0.813 66 1HB ASP 9 1HB ASP 9 14.768 2.233 -0.534 67 2HB ASP 9 2HB ASP 9 15.863 3.086 -1.622 68 H LYS 10 H LYS 10 13.769 6.149 -2.569 69 HA LYS 10 HA LYS 10 12.617 4.363 -4.626 70 1HB LYS 10 1HB LYS 10 11.683 6.819 -3.517 71 2HB LYS 10 2HB LYS 10 12.114 7.136 -5.196 72 1HG LYS 10 1HG LYS 10 10.563 4.651 -4.590 73 2HG LYS 10 2HG LYS 10 9.709 6.194 -4.547 74 1HD LYS 10 1HD LYS 10 9.977 6.563 -6.807 75 2HD LYS 10 2HD LYS 10 11.502 5.679 -6.878 76 1HE LYS 10 1HE LYS 10 10.169 3.558 -6.476 77 2HE LYS 10 2HE LYS 10 8.710 4.519 -6.716 78 1HZ LYS 10 1HZ LYS 10 10.874 4.608 -8.709 79 2HZ LYS 10 2HZ LYS 10 9.775 3.312 -8.715 80 3HZ LYS 10 3HZ LYS 10 9.213 4.901 -8.913 No H/Q in entry = 80 Start of MODEL 35 1 H1 LEU 1 H1 LEU 1 -5.120 -3.421 1.229 2 H2 LEU 1 H2 LEU 1 -3.924 -4.348 2.001 3 H3 LEU 1 H3 LEU 1 -5.481 -4.252 2.666 4 HA LEU 1 HA LEU 1 -5.209 -1.956 3.196 5 1HB LEU 1 1HB LEU 1 -4.007 -3.962 4.516 6 2HB LEU 1 2HB LEU 1 -2.567 -3.063 4.044 7 HG LEU 1 HG LEU 1 -3.348 -2.314 6.247 8 1HD1 LEU 1 1HD1 LEU 1 -2.348 -0.660 4.650 9 2HD1 LEU 1 2HD1 LEU 1 -3.981 -0.221 4.145 10 3HD1 LEU 1 3HD1 LEU 1 -3.461 0.073 5.805 11 1HD2 LEU 1 1HD2 LEU 1 -5.855 -2.837 5.341 12 2HD2 LEU 1 2HD2 LEU 1 -5.524 -1.812 6.738 13 3HD2 LEU 1 3HD2 LEU 1 -5.820 -1.082 5.160 14 H GLY 2 H GLY 2 -4.890 -1.144 0.901 15 1HA GLY 2 1HA GLY 2 -2.684 0.604 0.798 16 2HA GLY 2 2HA GLY 2 -3.765 0.254 -0.546 17 H ALA 3 H ALA 3 -0.700 0.470 -0.069 18 HA ALA 3 HA ALA 3 -0.031 -1.824 -1.788 19 1HB ALA 3 1HB ALA 3 0.629 0.268 -2.757 20 2HB ALA 3 2HB ALA 3 2.100 -0.519 -2.182 21 3HB ALA 3 3HB ALA 3 1.381 0.795 -1.250 22 H SER 4 H SER 4 2.501 -2.324 -1.443 23 HA SER 4 HA SER 4 2.695 -3.195 1.360 24 1HB SER 4 1HB SER 4 3.814 -4.228 -1.222 25 2HB SER 4 2HB SER 4 4.644 -4.592 0.289 26 HG SER 4 HG SER 4 3.182 -6.187 0.101 27 H TRP 5 H TRP 5 4.536 -2.873 2.568 28 HA TRP 5 HA TRP 5 6.194 -0.624 1.657 29 1HB TRP 5 1HB TRP 5 4.790 -0.774 3.929 30 2HB TRP 5 2HB TRP 5 6.279 -1.544 4.483 31 HD1 TRP 5 HD1 TRP 5 5.231 1.622 2.545 32 HE1 TRP 5 HE1 TRP 5 6.861 3.527 3.185 33 HE3 TRP 5 HE3 TRP 5 8.366 -0.928 5.636 34 HZ2 TRP 5 HZ2 TRP 5 9.204 3.897 4.807 35 HZ3 TRP 5 HZ3 TRP 5 10.282 0.205 6.719 36 HH2 TRP 5 HH2 TRP 5 10.707 2.615 6.309 37 H HIS 6 H HIS 6 8.421 -0.579 2.242 38 HA HIS 6 HA HIS 6 9.758 -3.070 2.907 39 1HB HIS 6 1HB HIS 6 9.462 -2.226 0.170 40 2HB HIS 6 2HB HIS 6 11.159 -2.099 0.624 41 HD1 HIS 6 HD1 HIS 6 12.430 -4.225 0.360 42 HD2 HIS 6 HD2 HIS 6 8.385 -4.944 1.062 43 HE1 HIS 6 HE1 HIS 6 12.124 -6.738 0.269 44 H ARG 7 H ARG 7 10.142 0.239 1.698 45 HA ARG 7 HA ARG 7 11.512 1.242 3.912 46 1HB ARG 7 1HB ARG 7 13.209 -0.294 2.093 47 2HB ARG 7 2HB ARG 7 13.759 1.374 2.258 48 1HG ARG 7 1HG ARG 7 14.195 1.155 4.515 49 2HG ARG 7 2HG ARG 7 12.967 -0.088 4.741 50 1HD ARG 7 1HD ARG 7 14.451 -1.748 4.370 51 2HD ARG 7 2HD ARG 7 15.076 -0.967 2.922 52 HE ARG 7 HE ARG 7 16.007 0.334 5.298 53 1HH1 ARG 7 1HH1 ARG 7 16.491 -2.485 3.280 54 2HH1 ARG 7 2HH1 ARG 7 18.158 -2.649 3.713 55 1HH2 ARG 7 1HH2 ARG 7 18.185 0.082 5.836 56 2HH2 ARG 7 2HH2 ARG 7 19.109 -1.211 5.146 57 HA PRO 8 HA PRO 8 10.806 4.861 1.479 58 1HB PRO 8 1HB PRO 8 12.392 6.670 2.766 59 2HB PRO 8 2HB PRO 8 10.878 6.032 3.426 60 1HG PRO 8 1HG PRO 8 13.666 5.429 4.210 61 2HG PRO 8 2HG PRO 8 12.180 5.322 5.163 62 1HD PRO 8 1HD PRO 8 13.569 3.162 3.934 63 2HD PRO 8 2HD PRO 8 11.968 3.097 4.703 64 H ASP 9 H ASP 9 12.400 3.335 0.003 65 HA ASP 9 HA ASP 9 14.109 3.197 -1.531 66 1HB ASP 9 1HB ASP 9 14.223 5.098 -3.040 67 2HB ASP 9 2HB ASP 9 12.555 4.836 -2.549 68 H LYS 10 H LYS 10 16.066 4.828 -2.445 69 HA LYS 10 HA LYS 10 18.209 5.533 -2.018 70 1HB LYS 10 1HB LYS 10 16.759 7.197 -0.561 71 2HB LYS 10 2HB LYS 10 17.485 6.310 0.779 72 1HG LYS 10 1HG LYS 10 19.296 7.636 0.546 73 2HG LYS 10 2HG LYS 10 19.628 6.786 -0.962 74 1HD LYS 10 1HD LYS 10 17.848 9.231 -0.723 75 2HD LYS 10 2HD LYS 10 19.530 9.265 -1.255 76 1HE LYS 10 1HE LYS 10 18.538 7.328 -2.891 77 2HE LYS 10 2HE LYS 10 17.111 8.347 -2.698 78 1HZ LYS 10 1HZ LYS 10 18.644 10.267 -3.215 79 2HZ LYS 10 2HZ LYS 10 19.779 9.111 -3.725 80 3HZ LYS 10 3HZ LYS 10 18.276 9.232 -4.507 No H/Q in entry = 80 Start of MODEL 36 1 H1 LEU 1 H1 LEU 1 -4.345 -6.397 -7.043 2 H2 LEU 1 H2 LEU 1 -3.052 -6.402 -8.145 3 H3 LEU 1 H3 LEU 1 -3.584 -7.859 -7.456 4 HA LEU 1 HA LEU 1 -2.715 -7.355 -5.369 5 1HB LEU 1 1HB LEU 1 -0.849 -6.298 -7.512 6 2HB LEU 1 2HB LEU 1 -0.350 -6.706 -5.869 7 HG LEU 1 HG LEU 1 -1.645 -8.987 -6.514 8 1HD1 LEU 1 1HD1 LEU 1 -0.800 -7.668 -9.075 9 2HD1 LEU 1 2HD1 LEU 1 -0.675 -9.422 -8.930 10 3HD1 LEU 1 3HD1 LEU 1 -2.240 -8.631 -8.738 11 1HD2 LEU 1 1HD2 LEU 1 0.683 -8.765 -5.681 12 2HD2 LEU 1 2HD2 LEU 1 0.577 -9.934 -6.997 13 3HD2 LEU 1 3HD2 LEU 1 1.210 -8.318 -7.303 14 H GLY 2 H GLY 2 -1.384 -5.704 -4.089 15 1HA GLY 2 1HA GLY 2 -2.355 -3.721 -2.918 16 2HA GLY 2 2HA GLY 2 -2.497 -2.987 -4.513 17 H ALA 3 H ALA 3 -0.337 -3.887 -1.928 18 HA ALA 3 HA ALA 3 2.131 -3.270 -3.157 19 1HB ALA 3 1HB ALA 3 2.447 -1.030 -1.934 20 2HB ALA 3 2HB ALA 3 0.687 -0.980 -1.835 21 3HB ALA 3 3HB ALA 3 1.481 -1.015 -3.409 22 H SER 4 H SER 4 3.882 -3.009 -1.581 23 HA SER 4 HA SER 4 3.177 -3.905 1.148 24 1HB SER 4 1HB SER 4 4.004 -5.800 -0.377 25 2HB SER 4 2HB SER 4 5.565 -4.985 -0.350 26 HG SER 4 HG SER 4 4.069 -5.860 1.905 27 H TRP 5 H TRP 5 4.696 -3.384 2.749 28 HA TRP 5 HA TRP 5 6.028 -0.866 2.250 29 1HB TRP 5 1HB TRP 5 4.739 -1.822 4.405 30 2HB TRP 5 2HB TRP 5 6.386 -2.281 4.837 31 HD1 TRP 5 HD1 TRP 5 4.450 0.849 3.657 32 HE1 TRP 5 HE1 TRP 5 5.582 2.925 4.694 33 HE3 TRP 5 HE3 TRP 5 8.361 -1.388 6.025 34 HZ2 TRP 5 HZ2 TRP 5 7.865 3.546 6.318 35 HZ3 TRP 5 HZ3 TRP 5 9.994 -0.049 7.310 36 HH2 TRP 5 HH2 TRP 5 9.755 2.415 7.462 37 H HIS 6 H HIS 6 8.022 -0.705 1.546 38 HA HIS 6 HA HIS 6 9.950 -2.876 2.134 39 1HB HIS 6 1HB HIS 6 9.297 -1.408 -0.333 40 2HB HIS 6 2HB HIS 6 11.022 -1.540 -0.007 41 HD1 HIS 6 HD1 HIS 6 11.627 -4.207 0.862 42 HD2 HIS 6 HD2 HIS 6 8.409 -3.604 -1.721 43 HE1 HIS 6 HE1 HIS 6 11.156 -6.443 -0.232 44 H ARG 7 H ARG 7 9.281 0.482 2.425 45 HA ARG 7 HA ARG 7 10.325 1.990 3.873 46 1HB ARG 7 1HB ARG 7 12.928 0.490 3.470 47 2HB ARG 7 2HB ARG 7 12.622 1.804 4.600 48 1HG ARG 7 1HG ARG 7 11.521 0.472 6.073 49 2HG ARG 7 2HG ARG 7 10.796 -0.517 4.807 50 1HD ARG 7 1HD ARG 7 12.871 -1.724 4.488 51 2HD ARG 7 2HD ARG 7 13.722 -0.640 5.582 52 HE ARG 7 HE ARG 7 11.542 -1.857 6.936 53 1HH1 ARG 7 1HH1 ARG 7 14.715 -2.590 5.652 54 2HH1 ARG 7 2HH1 ARG 7 15.005 -3.864 6.785 55 1HH2 ARG 7 1HH2 ARG 7 11.961 -3.528 8.396 56 2HH2 ARG 7 2HH2 ARG 7 13.460 -4.392 8.324 57 HA PRO 8 HA PRO 8 11.807 4.430 0.489 58 1HB PRO 8 1HB PRO 8 12.372 6.735 1.830 59 2HB PRO 8 2HB PRO 8 10.732 6.171 1.475 60 1HG PRO 8 1HG PRO 8 12.181 6.210 4.051 61 2HG PRO 8 2HG PRO 8 10.440 6.232 3.737 62 1HD PRO 8 1HD PRO 8 12.005 3.981 4.527 63 2HD PRO 8 2HD PRO 8 10.298 3.976 4.028 64 H ASP 9 H ASP 9 13.787 2.675 1.323 65 HA ASP 9 HA ASP 9 16.210 4.336 1.587 66 1HB ASP 9 1HB ASP 9 17.341 2.236 2.265 67 2HB ASP 9 2HB ASP 9 15.997 2.640 3.330 68 H LYS 10 H LYS 10 17.276 4.714 -0.229 69 HA LYS 10 HA LYS 10 16.740 3.396 -2.684 70 1HB LYS 10 1HB LYS 10 19.008 5.193 -1.809 71 2HB LYS 10 2HB LYS 10 18.845 4.577 -3.455 72 1HG LYS 10 1HG LYS 10 16.965 5.848 -3.895 73 2HG LYS 10 2HG LYS 10 16.461 5.877 -2.204 74 1HD LYS 10 1HD LYS 10 18.951 7.299 -3.159 75 2HD LYS 10 2HD LYS 10 17.368 8.078 -3.162 76 1HE LYS 10 1HE LYS 10 17.176 7.977 -0.817 77 2HE LYS 10 2HE LYS 10 18.411 6.726 -0.679 78 1HZ LYS 10 1HZ LYS 10 18.948 9.489 -1.620 79 2HZ LYS 10 2HZ LYS 10 19.167 8.977 -0.018 80 3HZ LYS 10 3HZ LYS 10 20.093 8.286 -1.263 No H/Q in entry = 80 Start of MODEL 37 1 H1 LEU 1 H1 LEU 1 -6.196 -1.738 -2.600 2 H2 LEU 1 H2 LEU 1 -7.135 -0.340 -2.403 3 H3 LEU 1 H3 LEU 1 -5.462 -0.208 -2.658 4 HA LEU 1 HA LEU 1 -5.527 0.100 -0.414 5 1HB LEU 1 1HB LEU 1 -7.138 -1.120 1.049 6 2HB LEU 1 2HB LEU 1 -7.942 -0.149 -0.183 7 HG LEU 1 HG LEU 1 -7.508 -2.644 -1.415 8 1HD1 LEU 1 1HD1 LEU 1 -7.255 -3.164 1.254 9 2HD1 LEU 1 2HD1 LEU 1 -8.994 -3.363 1.042 10 3HD1 LEU 1 3HD1 LEU 1 -7.873 -4.325 0.080 11 1HD2 LEU 1 1HD2 LEU 1 -9.812 -1.091 -0.329 12 2HD2 LEU 1 2HD2 LEU 1 -9.515 -1.663 -1.972 13 3HD2 LEU 1 3HD2 LEU 1 -10.110 -2.780 -0.743 14 H GLY 2 H GLY 2 -4.077 -1.740 -2.136 15 1HA GLY 2 1HA GLY 2 -3.219 -4.035 -1.952 16 2HA GLY 2 2HA GLY 2 -3.445 -3.902 -0.211 17 H ALA 3 H ALA 3 -1.265 -3.600 -2.751 18 HA ALA 3 HA ALA 3 0.938 -2.946 -2.881 19 1HB ALA 3 1HB ALA 3 0.438 -0.800 -0.847 20 2HB ALA 3 2HB ALA 3 1.453 -0.757 -2.288 21 3HB ALA 3 3HB ALA 3 -0.302 -0.678 -2.443 22 H SER 4 H SER 4 2.832 -2.156 -1.234 23 HA SER 4 HA SER 4 2.649 -3.388 1.377 24 1HB SER 4 1HB SER 4 3.257 -5.139 -0.623 25 2HB SER 4 2HB SER 4 4.865 -4.585 -0.166 26 HG SER 4 HG SER 4 2.870 -5.511 1.636 27 H TRP 5 H TRP 5 4.562 -3.082 2.642 28 HA TRP 5 HA TRP 5 6.074 -0.727 1.753 29 1HB TRP 5 1HB TRP 5 4.703 -1.026 4.032 30 2HB TRP 5 2HB TRP 5 6.241 -1.714 4.556 31 HD1 TRP 5 HD1 TRP 5 4.914 1.459 2.816 32 HE1 TRP 5 HE1 TRP 5 6.442 3.435 3.483 33 HE3 TRP 5 HE3 TRP 5 8.385 -1.028 5.590 34 HZ2 TRP 5 HZ2 TRP 5 8.837 3.884 5.004 35 HZ3 TRP 5 HZ3 TRP 5 10.271 0.180 6.637 36 HH2 TRP 5 HH2 TRP 5 10.505 2.632 6.349 37 H HIS 6 H HIS 6 8.305 -0.587 2.118 38 HA HIS 6 HA HIS 6 9.760 -3.052 2.735 39 1HB HIS 6 1HB HIS 6 9.390 -2.131 0.069 40 2HB HIS 6 2HB HIS 6 11.061 -1.773 0.499 41 HD1 HIS 6 HD1 HIS 6 12.181 -3.672 -0.788 42 HD2 HIS 6 HD2 HIS 6 9.186 -5.013 1.782 43 HE1 HIS 6 HE1 HIS 6 12.364 -6.198 -0.733 44 H ARG 7 H ARG 7 10.148 0.302 1.638 45 HA ARG 7 HA ARG 7 11.306 1.373 3.907 46 1HB ARG 7 1HB ARG 7 13.206 -0.255 2.362 47 2HB ARG 7 2HB ARG 7 13.765 1.393 2.643 48 1HG ARG 7 1HG ARG 7 13.946 1.091 4.901 49 2HG ARG 7 2HG ARG 7 12.538 0.034 4.977 50 1HD ARG 7 1HD ARG 7 14.734 -1.106 5.466 51 2HD ARG 7 2HD ARG 7 13.804 -1.844 4.177 52 HE ARG 7 HE ARG 7 16.267 -0.250 3.865 53 1HH1 ARG 7 1HH1 ARG 7 13.746 -2.195 2.378 54 2HH1 ARG 7 2HH1 ARG 7 14.660 -2.461 0.940 55 1HH2 ARG 7 1HH2 ARG 7 17.397 -0.622 1.965 56 2HH2 ARG 7 2HH2 ARG 7 16.698 -1.578 0.700 57 HA PRO 8 HA PRO 8 11.007 4.822 1.154 58 1HB PRO 8 1HB PRO 8 12.191 6.746 2.682 59 2HB PRO 8 2HB PRO 8 10.588 6.067 3.008 60 1HG PRO 8 1HG PRO 8 13.127 5.642 4.453 61 2HG PRO 8 2HG PRO 8 11.462 5.458 5.025 62 1HD PRO 8 1HD PRO 8 13.247 3.375 4.205 63 2HD PRO 8 2HD PRO 8 11.534 3.211 4.652 64 H ASP 9 H ASP 9 12.967 3.300 0.169 65 HA ASP 9 HA ASP 9 15.535 4.601 0.098 66 1HB ASP 9 1HB ASP 9 14.295 2.249 -1.266 67 2HB ASP 9 2HB ASP 9 15.729 2.978 -1.987 68 H LYS 10 H LYS 10 14.941 6.741 -0.527 69 HA LYS 10 HA LYS 10 14.109 7.007 -3.352 70 1HB LYS 10 1HB LYS 10 12.961 8.202 -1.209 71 2HB LYS 10 2HB LYS 10 14.178 9.411 -1.616 72 1HG LYS 10 1HG LYS 10 12.309 10.033 -2.921 73 2HG LYS 10 2HG LYS 10 13.336 9.149 -4.051 74 1HD LYS 10 1HD LYS 10 11.890 7.381 -4.192 75 2HD LYS 10 2HD LYS 10 11.407 7.507 -2.501 76 1HE LYS 10 1HE LYS 10 9.723 8.998 -2.950 77 2HE LYS 10 2HE LYS 10 10.600 9.748 -4.285 78 1HZ LYS 10 1HZ LYS 10 9.631 6.978 -4.522 79 2HZ LYS 10 2HZ LYS 10 8.566 8.271 -4.787 80 3HZ LYS 10 3HZ LYS 10 9.958 8.108 -5.748 No H/Q in entry = 80 Start of MODEL 38 1 H1 LEU 1 H1 LEU 1 -4.302 -0.985 -0.550 2 H2 LEU 1 H2 LEU 1 -5.767 -0.132 -0.446 3 H3 LEU 1 H3 LEU 1 -5.738 -1.810 -0.187 4 HA LEU 1 HA LEU 1 -5.450 -2.308 -2.407 5 1HB LEU 1 1HB LEU 1 -7.122 0.217 -2.230 6 2HB LEU 1 2HB LEU 1 -7.119 -0.877 -3.614 7 HG LEU 1 HG LEU 1 -7.603 -2.006 -0.880 8 1HD1 LEU 1 1HD1 LEU 1 -9.084 0.053 -1.267 9 2HD1 LEU 1 2HD1 LEU 1 -9.824 -0.860 -2.583 10 3HD1 LEU 1 3HD1 LEU 1 -9.922 -1.461 -0.927 11 1HD2 LEU 1 1HD2 LEU 1 -8.538 -2.638 -3.696 12 2HD2 LEU 1 2HD2 LEU 1 -7.367 -3.549 -2.743 13 3HD2 LEU 1 3HD2 LEU 1 -9.064 -3.519 -2.262 14 H GLY 2 H GLY 2 -3.036 -1.378 -2.047 15 1HA GLY 2 1HA GLY 2 -1.933 0.881 -2.894 16 2HA GLY 2 2HA GLY 2 -2.540 0.256 -4.425 17 H ALA 3 H ALA 3 -0.261 -0.210 -1.816 18 HA ALA 3 HA ALA 3 0.958 -2.532 -3.107 19 1HB ALA 3 1HB ALA 3 1.875 -0.307 -4.109 20 2HB ALA 3 2HB ALA 3 3.020 -1.551 -3.608 21 3HB ALA 3 3HB ALA 3 2.720 -0.158 -2.568 22 H SER 4 H SER 4 3.322 -2.645 -1.809 23 HA SER 4 HA SER 4 2.560 -2.638 1.051 24 1HB SER 4 1HB SER 4 4.242 -4.599 -0.519 25 2HB SER 4 2HB SER 4 4.223 -4.542 1.242 26 HG SER 4 HG SER 4 2.356 -5.497 -0.526 27 H TRP 5 H TRP 5 4.455 -2.613 2.506 28 HA TRP 5 HA TRP 5 6.252 -0.474 1.655 29 1HB TRP 5 1HB TRP 5 4.855 -0.701 3.903 30 2HB TRP 5 2HB TRP 5 6.288 -1.593 4.415 31 HD1 TRP 5 HD1 TRP 5 5.401 1.797 2.790 32 HE1 TRP 5 HE1 TRP 5 7.148 3.537 3.566 33 HE3 TRP 5 HE3 TRP 5 8.461 -1.210 5.534 34 HZ2 TRP 5 HZ2 TRP 5 9.541 3.623 5.151 35 HZ3 TRP 5 HZ3 TRP 5 10.457 -0.289 6.665 36 HH2 TRP 5 HH2 TRP 5 11.005 2.123 6.480 37 H HIS 6 H HIS 6 8.499 -0.604 2.664 38 HA HIS 6 HA HIS 6 9.757 -3.065 3.135 39 1HB HIS 6 1HB HIS 6 9.205 -2.968 0.520 40 2HB HIS 6 2HB HIS 6 10.682 -2.006 0.505 41 HD1 HIS 6 HD1 HIS 6 11.262 -4.460 -0.884 42 HD2 HIS 6 HD2 HIS 6 11.192 -4.425 3.279 43 HE1 HIS 6 HE1 HIS 6 12.585 -6.489 -0.134 44 H ARG 7 H ARG 7 10.095 0.181 1.792 45 HA ARG 7 HA ARG 7 11.766 1.137 3.828 46 1HB ARG 7 1HB ARG 7 13.162 -0.331 1.715 47 2HB ARG 7 2HB ARG 7 13.742 1.327 1.878 48 1HG ARG 7 1HG ARG 7 14.560 0.982 3.992 49 2HG ARG 7 2HG ARG 7 13.304 -0.184 4.403 50 1HD ARG 7 1HD ARG 7 14.441 -1.958 3.446 51 2HD ARG 7 2HD ARG 7 15.286 -0.929 2.293 52 HE ARG 7 HE ARG 7 16.982 -0.685 3.851 53 1HH1 ARG 7 1HH1 ARG 7 14.082 -1.795 5.467 54 2HH1 ARG 7 2HH1 ARG 7 14.879 -2.021 6.986 55 1HH2 ARG 7 1HH2 ARG 7 17.981 -0.992 5.848 56 2HH2 ARG 7 2HH2 ARG 7 17.067 -1.570 7.202 57 HA PRO 8 HA PRO 8 10.666 4.806 1.634 58 1HB PRO 8 1HB PRO 8 12.300 6.612 2.862 59 2HB PRO 8 2HB PRO 8 10.876 5.884 3.622 60 1HG PRO 8 1HG PRO 8 13.739 5.372 4.137 61 2HG PRO 8 2HG PRO 8 12.342 5.124 5.195 62 1HD PRO 8 1HD PRO 8 13.735 3.131 3.692 63 2HD PRO 8 2HD PRO 8 12.241 2.916 4.631 64 H ASP 9 H ASP 9 12.165 3.422 -0.066 65 HA ASP 9 HA ASP 9 13.904 5.463 -1.281 66 1HB ASP 9 1HB ASP 9 14.662 2.539 -1.046 67 2HB ASP 9 2HB ASP 9 15.592 3.797 -1.861 68 H LYS 10 H LYS 10 13.290 5.828 -3.301 69 HA LYS 10 HA LYS 10 12.349 5.561 -5.382 70 1HB LYS 10 1HB LYS 10 13.427 2.864 -4.744 71 2HB LYS 10 2HB LYS 10 12.264 2.965 -6.066 72 1HG LYS 10 1HG LYS 10 14.533 4.931 -5.934 73 2HG LYS 10 2HG LYS 10 14.818 3.310 -6.569 74 1HD LYS 10 1HD LYS 10 12.529 3.944 -7.892 75 2HD LYS 10 2HD LYS 10 13.251 5.545 -7.729 76 1HE LYS 10 1HE LYS 10 14.242 4.832 -9.704 77 2HE LYS 10 2HE LYS 10 15.440 4.294 -8.527 78 1HZ LYS 10 1HZ LYS 10 14.268 2.125 -8.493 79 2HZ LYS 10 2HZ LYS 10 13.297 2.664 -9.775 80 3HZ LYS 10 3HZ LYS 10 14.973 2.496 -9.993 No H/Q in entry = 80 Start of MODEL 39 1 H1 LEU 1 H1 LEU 1 -4.956 -6.725 -1.801 2 H2 LEU 1 H2 LEU 1 -4.519 -7.693 -0.479 3 H3 LEU 1 H3 LEU 1 -5.089 -6.114 -0.221 4 HA LEU 1 HA LEU 1 -2.808 -5.900 0.050 5 1HB LEU 1 1HB LEU 1 -2.754 -8.247 -1.490 6 2HB LEU 1 2HB LEU 1 -1.879 -7.067 -2.460 7 HG LEU 1 HG LEU 1 -0.351 -8.260 -0.937 8 1HD1 LEU 1 1HD1 LEU 1 -0.191 -5.713 -1.490 9 2HD1 LEU 1 2HD1 LEU 1 -0.649 -5.489 0.199 10 3HD1 LEU 1 3HD1 LEU 1 0.826 -6.367 -0.205 11 1HD2 LEU 1 1HD2 LEU 1 -2.392 -8.341 0.824 12 2HD2 LEU 1 2HD2 LEU 1 -0.707 -8.496 1.323 13 3HD2 LEU 1 3HD2 LEU 1 -1.529 -6.942 1.461 14 H GLY 2 H GLY 2 -2.931 -3.757 -0.315 15 1HA GLY 2 1HA GLY 2 -3.606 -1.859 -1.648 16 2HA GLY 2 2HA GLY 2 -3.271 -2.808 -3.093 17 H ALA 3 H ALA 3 -1.678 -1.432 -0.221 18 HA ALA 3 HA ALA 3 0.690 -0.885 -1.913 19 1HB ALA 3 1HB ALA 3 -0.449 0.646 0.434 20 2HB ALA 3 2HB ALA 3 -0.297 1.195 -1.235 21 3HB ALA 3 3HB ALA 3 1.146 0.961 -0.251 22 H SER 4 H SER 4 2.496 -1.911 -1.393 23 HA SER 4 HA SER 4 2.705 -3.133 1.290 24 1HB SER 4 1HB SER 4 4.590 -3.919 -0.869 25 2HB SER 4 2HB SER 4 3.824 -4.906 0.371 26 HG SER 4 HG SER 4 1.878 -4.735 -0.811 27 H TRP 5 H TRP 5 4.536 -2.868 2.514 28 HA TRP 5 HA TRP 5 6.193 -0.569 1.739 29 1HB TRP 5 1HB TRP 5 4.831 -0.904 4.027 30 2HB TRP 5 2HB TRP 5 6.344 -1.684 4.489 31 HD1 TRP 5 HD1 TRP 5 5.182 1.605 2.836 32 HE1 TRP 5 HE1 TRP 5 6.806 3.482 3.565 33 HE3 TRP 5 HE3 TRP 5 8.475 -1.123 5.601 34 HZ2 TRP 5 HZ2 TRP 5 9.203 3.770 5.123 35 HZ3 TRP 5 HZ3 TRP 5 10.411 -0.039 6.697 36 HH2 TRP 5 HH2 TRP 5 10.781 2.403 6.464 37 H HIS 6 H HIS 6 8.434 -0.580 2.441 38 HA HIS 6 HA HIS 6 9.780 -3.087 2.887 39 1HB HIS 6 1HB HIS 6 9.355 -2.231 0.193 40 2HB HIS 6 2HB HIS 6 11.063 -2.003 0.558 41 HD1 HIS 6 HD1 HIS 6 11.974 -4.029 -0.701 42 HD2 HIS 6 HD2 HIS 6 8.967 -5.034 2.006 43 HE1 HIS 6 HE1 HIS 6 11.938 -6.559 -0.576 44 H ARG 7 H ARG 7 10.119 0.241 1.740 45 HA ARG 7 HA ARG 7 11.527 1.243 3.916 46 1HB ARG 7 1HB ARG 7 13.212 -0.269 2.049 47 2HB ARG 7 2HB ARG 7 13.766 1.387 2.282 48 1HG ARG 7 1HG ARG 7 14.272 1.059 4.489 49 2HG ARG 7 2HG ARG 7 12.953 -0.087 4.729 50 1HD ARG 7 1HD ARG 7 14.722 -1.309 2.889 51 2HD ARG 7 2HD ARG 7 15.732 -0.619 4.156 52 HE ARG 7 HE ARG 7 13.463 -2.089 5.171 53 1HH1 ARG 7 1HH1 ARG 7 16.767 -2.320 4.038 54 2HH1 ARG 7 2HH1 ARG 7 17.077 -3.788 4.895 55 1HH2 ARG 7 1HH2 ARG 7 13.911 -4.008 6.272 56 2HH2 ARG 7 2HH2 ARG 7 15.477 -4.738 6.148 57 HA PRO 8 HA PRO 8 10.786 4.845 1.459 58 1HB PRO 8 1HB PRO 8 12.350 6.673 2.746 59 2HB PRO 8 2HB PRO 8 10.835 6.028 3.399 60 1HG PRO 8 1HG PRO 8 13.622 5.446 4.204 61 2HG PRO 8 2HG PRO 8 12.130 5.343 5.151 62 1HD PRO 8 1HD PRO 8 13.532 3.175 3.959 63 2HD PRO 8 2HD PRO 8 11.918 3.116 4.705 64 H ASP 9 H ASP 9 12.414 3.321 0.001 65 HA ASP 9 HA ASP 9 14.622 5.089 -0.868 66 1HB ASP 9 1HB ASP 9 14.330 2.085 -1.058 67 2HB ASP 9 2HB ASP 9 15.572 2.998 -1.916 68 H LYS 10 H LYS 10 14.012 6.226 -2.588 69 HA LYS 10 HA LYS 10 12.700 4.801 -4.810 70 1HB LYS 10 1HB LYS 10 11.802 7.382 -3.536 71 2HB LYS 10 2HB LYS 10 11.393 6.979 -5.203 72 1HG LYS 10 1HG LYS 10 10.821 4.649 -3.719 73 2HG LYS 10 2HG LYS 10 10.217 5.983 -2.739 74 1HD LYS 10 1HD LYS 10 9.597 5.639 -5.686 75 2HD LYS 10 2HD LYS 10 8.534 5.099 -4.384 76 1HE LYS 10 1HE LYS 10 9.516 7.940 -4.425 77 2HE LYS 10 2HE LYS 10 8.154 7.468 -5.441 78 1HZ LYS 10 1HZ LYS 10 7.272 6.410 -3.284 79 2HZ LYS 10 2HZ LYS 10 8.370 7.446 -2.504 80 3HZ LYS 10 3HZ LYS 10 7.140 8.089 -3.484 No H/Q in entry = 80 Start of MODEL 40 1 H1 LEU 1 H1 LEU 1 -2.049 -9.311 -3.629 2 H2 LEU 1 H2 LEU 1 -0.941 -10.540 -3.247 3 H3 LEU 1 H3 LEU 1 -2.068 -10.017 -2.088 4 HA LEU 1 HA LEU 1 -0.991 -8.006 -1.732 5 1HB LEU 1 1HB LEU 1 0.785 -10.384 -2.037 6 2HB LEU 1 2HB LEU 1 1.562 -8.821 -1.779 7 HG LEU 1 HG LEU 1 -0.760 -9.493 -0.033 8 1HD1 LEU 1 1HD1 LEU 1 1.826 -10.981 -0.106 9 2HD1 LEU 1 2HD1 LEU 1 1.195 -10.534 1.478 10 3HD1 LEU 1 3HD1 LEU 1 0.227 -11.532 0.392 11 1HD2 LEU 1 1HD2 LEU 1 1.905 -8.082 0.269 12 2HD2 LEU 1 2HD2 LEU 1 0.298 -7.356 0.272 13 3HD2 LEU 1 3HD2 LEU 1 0.811 -8.366 1.624 14 H GLY 2 H GLY 2 0.184 -6.256 -2.493 15 1HA GLY 2 1HA GLY 2 0.081 -5.420 -5.038 16 2HA GLY 2 2HA GLY 2 1.541 -6.405 -5.067 17 H ALA 3 H ALA 3 0.006 -3.836 -3.125 18 HA ALA 3 HA ALA 3 2.526 -2.342 -3.151 19 1HB ALA 3 1HB ALA 3 0.002 -1.389 -1.834 20 2HB ALA 3 2HB ALA 3 0.154 -1.351 -3.591 21 3HB ALA 3 3HB ALA 3 1.288 -0.445 -2.587 22 H SER 4 H SER 4 3.826 -3.407 -1.689 23 HA SER 4 HA SER 4 2.913 -3.301 1.125 24 1HB SER 4 1HB SER 4 4.760 -5.369 -0.098 25 2HB SER 4 2HB SER 4 4.271 -5.284 1.592 26 HG SER 4 HG SER 4 2.853 -6.091 -0.663 27 H TRP 5 H TRP 5 4.197 -2.367 2.531 28 HA TRP 5 HA TRP 5 6.214 -0.624 1.685 29 1HB TRP 5 1HB TRP 5 4.749 -0.796 3.917 30 2HB TRP 5 2HB TRP 5 6.231 -1.550 4.508 31 HD1 TRP 5 HD1 TRP 5 5.157 1.626 2.605 32 HE1 TRP 5 HE1 TRP 5 6.760 3.543 3.276 33 HE3 TRP 5 HE3 TRP 5 8.340 -0.932 5.647 34 HZ2 TRP 5 HZ2 TRP 5 9.102 3.919 4.901 35 HZ3 TRP 5 HZ3 TRP 5 10.239 0.211 6.742 36 HH2 TRP 5 HH2 TRP 5 10.627 2.633 6.375 37 H HIS 6 H HIS 6 8.411 -0.594 2.125 38 HA HIS 6 HA HIS 6 9.754 -3.077 2.867 39 1HB HIS 6 1HB HIS 6 9.597 -2.012 0.137 40 2HB HIS 6 2HB HIS 6 11.251 -2.247 0.691 41 HD1 HIS 6 HD1 HIS 6 11.954 -4.694 1.355 42 HD2 HIS 6 HD2 HIS 6 8.129 -4.389 -0.275 43 HE1 HIS 6 HE1 HIS 6 11.229 -7.052 0.783 44 H ARG 7 H ARG 7 10.149 0.235 1.674 45 HA ARG 7 HA ARG 7 11.449 1.265 3.908 46 1HB ARG 7 1HB ARG 7 13.216 -0.295 2.175 47 2HB ARG 7 2HB ARG 7 13.761 1.373 2.354 48 1HG ARG 7 1HG ARG 7 14.111 1.165 4.621 49 2HG ARG 7 2HG ARG 7 12.857 -0.060 4.810 50 1HD ARG 7 1HD ARG 7 14.321 -1.681 3.600 51 2HD ARG 7 2HD ARG 7 15.588 -0.459 3.558 52 HE ARG 7 HE ARG 7 14.975 -0.631 6.207 53 1HH1 ARG 7 1HH1 ARG 7 15.813 -2.997 3.768 54 2HH1 ARG 7 2HH1 ARG 7 16.546 -4.076 4.904 55 1HH2 ARG 7 1HH2 ARG 7 15.939 -2.066 7.655 56 2HH2 ARG 7 2HH2 ARG 7 16.616 -3.556 7.086 57 HA PRO 8 HA PRO 8 10.827 4.838 1.388 58 1HB PRO 8 1HB PRO 8 12.298 6.683 2.757 59 2HB PRO 8 2HB PRO 8 10.754 6.028 3.323 60 1HG PRO 8 1HG PRO 8 13.491 5.483 4.299 61 2HG PRO 8 2HG PRO 8 11.944 5.347 5.148 62 1HD PRO 8 1HD PRO 8 13.465 3.215 4.019 63 2HD PRO 8 2HD PRO 8 11.823 3.114 4.697 64 H ASP 9 H ASP 9 12.535 3.332 0.021 65 HA ASP 9 HA ASP 9 14.870 5.022 -0.635 66 1HB ASP 9 1HB ASP 9 15.716 3.000 -1.831 67 2HB ASP 9 2HB ASP 9 15.491 2.738 -0.101 68 H LYS 10 H LYS 10 15.480 4.840 -3.041 69 HA LYS 10 HA LYS 10 13.094 4.855 -4.769 70 1HB LYS 10 1HB LYS 10 15.022 7.121 -4.338 71 2HB LYS 10 2HB LYS 10 14.195 6.931 -5.884 72 1HG LYS 10 1HG LYS 10 12.042 7.123 -4.864 73 2HG LYS 10 2HG LYS 10 12.719 6.955 -3.244 74 1HD LYS 10 1HD LYS 10 13.762 9.102 -3.351 75 2HD LYS 10 2HD LYS 10 13.465 9.235 -5.086 76 1HE LYS 10 1HE LYS 10 10.957 9.052 -4.465 77 2HE LYS 10 2HE LYS 10 11.480 9.427 -2.823 78 1HZ LYS 10 1HZ LYS 10 12.708 11.363 -3.916 79 2HZ LYS 10 2HZ LYS 10 11.701 11.085 -5.254 80 3HZ LYS 10 3HZ LYS 10 11.025 11.488 -3.749 No H/Q in entry = 80 Start of MODEL 41 1 H1 LEU 1 H1 LEU 1 4.596 -3.555 -6.940 2 H2 LEU 1 H2 LEU 1 4.806 -2.930 -8.505 3 H3 LEU 1 H3 LEU 1 6.131 -3.042 -7.452 4 HA LEU 1 HA LEU 1 5.297 -1.352 -6.045 5 1HB LEU 1 1HB LEU 1 5.490 -0.912 -8.965 6 2HB LEU 1 2HB LEU 1 4.668 0.372 -8.078 7 HG LEU 1 HG LEU 1 6.745 0.028 -6.423 8 1HD1 LEU 1 1HD1 LEU 1 7.487 -1.787 -8.228 9 2HD1 LEU 1 2HD1 LEU 1 8.149 -0.364 -9.034 10 3HD1 LEU 1 3HD1 LEU 1 8.677 -0.780 -7.403 11 1HD2 LEU 1 1HD2 LEU 1 5.917 1.987 -8.078 12 2HD2 LEU 1 2HD2 LEU 1 7.450 2.073 -7.209 13 3HD2 LEU 1 3HD2 LEU 1 7.418 1.551 -8.894 14 H GLY 2 H GLY 2 3.589 -0.187 -5.216 15 1HA GLY 2 1HA GLY 2 0.913 -1.042 -6.123 16 2HA GLY 2 2HA GLY 2 1.248 0.670 -5.879 17 H ALA 3 H ALA 3 2.065 -2.286 -4.055 18 HA ALA 3 HA ALA 3 1.101 -0.957 -1.603 19 1HB ALA 3 1HB ALA 3 -0.571 -2.654 -2.671 20 2HB ALA 3 2HB ALA 3 0.545 -3.873 -2.056 21 3HB ALA 3 3HB ALA 3 -0.238 -2.752 -0.942 22 H SER 4 H SER 4 1.522 -3.029 0.154 23 HA SER 4 HA SER 4 3.130 -4.033 1.420 24 1HB SER 4 1HB SER 4 4.643 -5.461 0.376 25 2HB SER 4 2HB SER 4 3.392 -5.301 -0.850 26 HG SER 4 HG SER 4 5.164 -4.834 -1.970 27 H TRP 5 H TRP 5 4.638 -3.305 2.707 28 HA TRP 5 HA TRP 5 6.010 -0.829 1.929 29 1HB TRP 5 1HB TRP 5 4.615 -1.376 4.183 30 2HB TRP 5 2HB TRP 5 6.234 -1.834 4.711 31 HD1 TRP 5 HD1 TRP 5 4.364 1.147 3.156 32 HE1 TRP 5 HE1 TRP 5 5.610 3.313 3.830 33 HE3 TRP 5 HE3 TRP 5 8.365 -0.871 5.566 34 HZ2 TRP 5 HZ2 TRP 5 8.012 4.071 5.220 35 HZ3 TRP 5 HZ3 TRP 5 10.106 0.571 6.558 36 HH2 TRP 5 HH2 TRP 5 9.941 3.040 6.389 37 H HIS 6 H HIS 6 8.130 -0.692 1.679 38 HA HIS 6 HA HIS 6 9.789 -3.031 2.409 39 1HB HIS 6 1HB HIS 6 9.430 -1.775 -0.133 40 2HB HIS 6 2HB HIS 6 11.070 -1.418 0.403 41 HD1 HIS 6 HD1 HIS 6 12.753 -3.247 0.095 42 HD2 HIS 6 HD2 HIS 6 8.849 -4.704 -0.026 43 HE1 HIS 6 HE1 HIS 6 12.923 -5.702 -0.502 44 H ARG 7 H ARG 7 10.131 0.389 1.558 45 HA ARG 7 HA ARG 7 10.867 1.593 3.847 46 1HB ARG 7 1HB ARG 7 13.076 -0.181 2.986 47 2HB ARG 7 2HB ARG 7 13.548 1.479 3.350 48 1HG ARG 7 1HG ARG 7 13.066 1.278 5.575 49 2HG ARG 7 2HG ARG 7 11.693 0.209 5.287 50 1HD ARG 7 1HD ARG 7 13.138 -1.345 6.160 51 2HD ARG 7 2HD ARG 7 13.660 -1.428 4.480 52 HE ARG 7 HE ARG 7 15.074 0.566 6.022 53 1HH1 ARG 7 1HH1 ARG 7 14.944 -2.818 5.133 54 2HH1 ARG 7 2HH1 ARG 7 16.630 -3.075 5.424 55 1HH2 ARG 7 1HH2 ARG 7 17.265 0.187 6.390 56 2HH2 ARG 7 2HH2 ARG 7 17.934 -1.389 6.130 57 HA PRO 8 HA PRO 8 11.455 4.660 0.683 58 1HB PRO 8 1HB PRO 8 11.930 6.819 2.282 59 2HB PRO 8 2HB PRO 8 10.340 6.067 2.079 60 1HG PRO 8 1HG PRO 8 12.145 6.005 4.406 61 2HG PRO 8 2HG PRO 8 10.401 5.723 4.328 62 1HD PRO 8 1HD PRO 8 12.486 3.748 4.481 63 2HD PRO 8 2HD PRO 8 10.739 3.470 4.343 64 H ASP 9 H ASP 9 13.701 3.153 0.793 65 HA ASP 9 HA ASP 9 15.741 4.825 -0.138 66 1HB ASP 9 1HB ASP 9 15.663 5.078 2.578 67 2HB ASP 9 2HB ASP 9 16.796 3.739 2.405 68 H LYS 10 H LYS 10 18.014 3.491 0.238 69 HA LYS 10 HA LYS 10 19.188 1.620 -0.400 70 1HB LYS 10 1HB LYS 10 17.021 0.625 1.307 71 2HB LYS 10 2HB LYS 10 17.586 -0.577 0.149 72 1HG LYS 10 1HG LYS 10 19.156 -0.964 1.770 73 2HG LYS 10 2HG LYS 10 19.968 0.389 0.983 74 1HD LYS 10 1HD LYS 10 18.507 1.845 2.617 75 2HD LYS 10 2HD LYS 10 18.413 0.351 3.551 76 1HE LYS 10 1HE LYS 10 20.955 1.753 2.671 77 2HE LYS 10 2HE LYS 10 20.323 1.677 4.316 78 1HZ LYS 10 1HZ LYS 10 20.420 -0.842 3.971 79 2HZ LYS 10 2HZ LYS 10 21.456 -0.495 2.670 80 3HZ LYS 10 3HZ LYS 10 21.879 -0.020 4.245 No H/Q in entry = 80 Start of MODEL 42 1 H1 LEU 1 H1 LEU 1 4.049 1.675 -5.541 2 H2 LEU 1 H2 LEU 1 4.564 3.243 -5.139 3 H3 LEU 1 H3 LEU 1 5.272 2.428 -6.448 4 HA LEU 1 HA LEU 1 6.389 0.913 -5.070 5 1HB LEU 1 1HB LEU 1 7.103 3.439 -5.108 6 2HB LEU 1 2HB LEU 1 6.561 3.426 -3.429 7 HG LEU 1 HG LEU 1 8.439 1.309 -4.466 8 1HD1 LEU 1 1HD1 LEU 1 9.279 3.725 -4.848 9 2HD1 LEU 1 2HD1 LEU 1 9.357 3.835 -3.089 10 3HD1 LEU 1 3HD1 LEU 1 10.329 2.635 -3.942 11 1HD2 LEU 1 1HD2 LEU 1 7.437 2.310 -1.835 12 2HD2 LEU 1 2HD2 LEU 1 7.763 0.656 -2.355 13 3HD2 LEU 1 3HD2 LEU 1 9.097 1.716 -1.899 14 H GLY 2 H GLY 2 4.966 -0.563 -4.105 15 1HA GLY 2 1HA GLY 2 3.143 -0.836 -2.391 16 2HA GLY 2 2HA GLY 2 4.173 0.125 -1.333 17 H ALA 3 H ALA 3 3.562 -2.988 -2.694 18 HA ALA 3 HA ALA 3 4.382 -5.084 -2.226 19 1HB ALA 3 1HB ALA 3 6.465 -3.985 -3.254 20 2HB ALA 3 2HB ALA 3 6.724 -5.408 -2.246 21 3HB ALA 3 3HB ALA 3 7.036 -3.798 -1.597 22 H SER 4 H SER 4 3.095 -3.666 -0.167 23 HA SER 4 HA SER 4 2.698 -3.783 2.096 24 1HB SER 4 1HB SER 4 4.421 -6.182 1.605 25 2HB SER 4 2HB SER 4 4.054 -5.717 3.263 26 HG SER 4 HG SER 4 2.554 -7.177 1.892 27 H TRP 5 H TRP 5 4.694 -2.031 1.117 28 HA TRP 5 HA TRP 5 6.270 -0.587 1.915 29 1HB TRP 5 1HB TRP 5 4.635 -1.039 4.032 30 2HB TRP 5 2HB TRP 5 6.169 -1.597 4.698 31 HD1 TRP 5 HD1 TRP 5 4.643 1.460 2.965 32 HE1 TRP 5 HE1 TRP 5 5.965 3.561 3.716 33 HE3 TRP 5 HE3 TRP 5 8.281 -0.765 5.732 34 HZ2 TRP 5 HZ2 TRP 5 8.291 4.183 5.299 35 HZ3 TRP 5 HZ3 TRP 5 10.027 0.575 6.849 36 HH2 TRP 5 HH2 TRP 5 10.043 3.046 6.639 37 H HIS 6 H HIS 6 8.293 -0.820 1.471 38 HA HIS 6 HA HIS 6 9.788 -3.130 2.550 39 1HB HIS 6 1HB HIS 6 9.890 -1.666 -0.044 40 2HB HIS 6 2HB HIS 6 11.420 -2.233 0.621 41 HD1 HIS 6 HD1 HIS 6 10.818 -4.902 1.766 42 HD2 HIS 6 HD2 HIS 6 9.035 -3.630 -1.779 43 HE1 HIS 6 HE1 HIS 6 10.074 -6.994 0.548 44 H ARG 7 H ARG 7 10.037 0.280 1.668 45 HA ARG 7 HA ARG 7 10.927 1.466 3.903 46 1HB ARG 7 1HB ARG 7 13.114 -0.216 2.841 47 2HB ARG 7 2HB ARG 7 13.570 1.459 3.158 48 1HG ARG 7 1HG ARG 7 13.156 1.292 5.429 49 2HG ARG 7 2HG ARG 7 11.956 0.016 5.224 50 1HD ARG 7 1HD ARG 7 13.616 -1.642 4.883 51 2HD ARG 7 2HD ARG 7 14.871 -0.442 4.596 52 HE ARG 7 HE ARG 7 13.727 -0.260 7.239 53 1HH1 ARG 7 1HH1 ARG 7 16.095 -1.911 5.259 54 2HH1 ARG 7 2HH1 ARG 7 17.097 -2.329 6.606 55 1HH2 ARG 7 1HH2 ARG 7 15.062 -0.825 8.966 56 2HH2 ARG 7 2HH2 ARG 7 16.519 -1.720 8.687 57 HA PRO 8 HA PRO 8 11.123 4.675 0.862 58 1HB PRO 8 1HB PRO 8 11.923 6.749 2.444 59 2HB PRO 8 2HB PRO 8 10.300 6.043 2.479 60 1HG PRO 8 1HG PRO 8 12.481 5.814 4.455 61 2HG PRO 8 2HG PRO 8 10.737 5.621 4.678 62 1HD PRO 8 1HD PRO 8 12.686 3.541 4.428 63 2HD PRO 8 2HD PRO 8 10.920 3.356 4.512 64 H ASP 9 H ASP 9 13.288 3.140 0.469 65 HA ASP 9 HA ASP 9 15.425 3.118 -0.386 66 1HB ASP 9 1HB ASP 9 14.422 5.091 -1.661 67 2HB ASP 9 2HB ASP 9 15.246 6.128 -0.495 68 H LYS 10 H LYS 10 16.146 2.424 1.736 69 HA LYS 10 HA LYS 10 17.376 4.479 3.424 70 1HB LYS 10 1HB LYS 10 16.083 2.141 4.055 71 2HB LYS 10 2HB LYS 10 17.773 1.651 4.162 72 1HG LYS 10 1HG LYS 10 16.945 4.243 5.421 73 2HG LYS 10 2HG LYS 10 16.558 2.735 6.250 74 1HD LYS 10 1HD LYS 10 18.989 2.078 5.992 75 2HD LYS 10 2HD LYS 10 19.300 3.718 5.420 76 1HE LYS 10 1HE LYS 10 18.201 4.539 7.570 77 2HE LYS 10 2HE LYS 10 18.275 2.870 8.136 78 1HZ LYS 10 1HZ LYS 10 20.696 2.935 7.657 79 2HZ LYS 10 2HZ LYS 10 20.554 4.596 7.345 80 3HZ LYS 10 3HZ LYS 10 20.210 3.992 8.895 No H/Q in entry = 80 Start of MODEL 43 1 H1 LEU 1 H1 LEU 1 -3.606 -0.125 -4.304 2 H2 LEU 1 H2 LEU 1 -4.883 0.972 -4.076 3 H3 LEU 1 H3 LEU 1 -4.611 0.297 -5.608 4 HA LEU 1 HA LEU 1 -2.649 1.512 -5.939 5 1HB LEU 1 1HB LEU 1 -5.114 2.748 -5.489 6 2HB LEU 1 2HB LEU 1 -3.978 3.739 -4.577 7 HG LEU 1 HG LEU 1 -4.203 4.558 -6.890 8 1HD1 LEU 1 1HD1 LEU 1 -1.664 3.571 -5.752 9 2HD1 LEU 1 2HD1 LEU 1 -1.607 3.908 -7.482 10 3HD1 LEU 1 3HD1 LEU 1 -2.086 5.174 -6.351 11 1HD2 LEU 1 1HD2 LEU 1 -3.910 1.698 -7.476 12 2HD2 LEU 1 2HD2 LEU 1 -4.588 2.985 -8.472 13 3HD2 LEU 1 3HD2 LEU 1 -2.849 2.703 -8.462 14 H GLY 2 H GLY 2 -0.754 1.331 -4.920 15 1HA GLY 2 1HA GLY 2 -0.381 2.752 -2.383 16 2HA GLY 2 2HA GLY 2 0.896 2.182 -3.455 17 H ALA 3 H ALA 3 -0.002 1.791 -0.485 18 HA ALA 3 HA ALA 3 0.205 0.146 1.108 19 1HB ALA 3 1HB ALA 3 -1.727 -0.970 0.531 20 2HB ALA 3 2HB ALA 3 -0.540 -2.232 0.200 21 3HB ALA 3 3HB ALA 3 -1.191 -1.265 -1.124 22 H SER 4 H SER 4 1.126 -2.252 1.330 23 HA SER 4 HA SER 4 3.007 -3.561 1.289 24 1HB SER 4 1HB SER 4 3.261 -2.541 -1.549 25 2HB SER 4 2HB SER 4 4.139 -3.907 -0.868 26 HG SER 4 HG SER 4 2.455 -5.042 -1.379 27 H TRP 5 H TRP 5 4.649 -3.043 2.480 28 HA TRP 5 HA TRP 5 6.178 -0.612 1.793 29 1HB TRP 5 1HB TRP 5 4.824 -1.031 4.100 30 2HB TRP 5 2HB TRP 5 6.396 -1.702 4.536 31 HD1 TRP 5 HD1 TRP 5 5.021 1.461 2.813 32 HE1 TRP 5 HE1 TRP 5 6.505 3.465 3.514 33 HE3 TRP 5 HE3 TRP 5 8.442 -0.963 5.698 34 HZ2 TRP 5 HZ2 TRP 5 8.855 3.951 5.099 35 HZ3 TRP 5 HZ3 TRP 5 10.286 0.273 6.791 36 HH2 TRP 5 HH2 TRP 5 10.498 2.727 6.497 37 H HIS 6 H HIS 6 8.405 -0.588 2.310 38 HA HIS 6 HA HIS 6 9.798 -3.097 2.763 39 1HB HIS 6 1HB HIS 6 9.397 -2.118 0.102 40 2HB HIS 6 2HB HIS 6 11.096 -1.885 0.507 41 HD1 HIS 6 HD1 HIS 6 12.340 -3.843 -0.406 42 HD2 HIS 6 HD2 HIS 6 8.741 -4.998 1.352 43 HE1 HIS 6 HE1 HIS 6 12.272 -6.374 -0.507 44 H ARG 7 H ARG 7 10.103 0.272 1.727 45 HA ARG 7 HA ARG 7 11.328 1.345 3.929 46 1HB ARG 7 1HB ARG 7 13.224 -0.287 2.398 47 2HB ARG 7 2HB ARG 7 13.755 1.387 2.569 48 1HG ARG 7 1HG ARG 7 13.796 1.278 4.904 49 2HG ARG 7 2HG ARG 7 12.687 -0.091 4.959 50 1HD ARG 7 1HD ARG 7 14.552 -1.344 5.251 51 2HD ARG 7 2HD ARG 7 14.786 -1.130 3.520 52 HE ARG 7 HE ARG 7 15.970 1.082 4.610 53 1HH1 ARG 7 1HH1 ARG 7 16.285 -2.364 5.141 54 2HH1 ARG 7 2HH1 ARG 7 17.946 -2.255 5.610 55 1HH2 ARG 7 1HH2 ARG 7 18.136 1.179 5.230 56 2HH2 ARG 7 2HH2 ARG 7 18.987 -0.267 5.662 57 HA PRO 8 HA PRO 8 10.903 4.777 1.181 58 1HB PRO 8 1HB PRO 8 12.112 6.721 2.665 59 2HB PRO 8 2HB PRO 8 10.527 6.029 3.040 60 1HG PRO 8 1HG PRO 8 13.111 5.634 4.411 61 2HG PRO 8 2HG PRO 8 11.467 5.438 5.033 62 1HD PRO 8 1HD PRO 8 13.245 3.367 4.174 63 2HD PRO 8 2HD PRO 8 11.545 3.188 4.664 64 H ASP 9 H ASP 9 12.834 3.281 0.130 65 HA ASP 9 HA ASP 9 15.272 4.892 -0.163 66 1HB ASP 9 1HB ASP 9 15.053 2.236 0.074 67 2HB ASP 9 2HB ASP 9 14.899 2.356 -1.679 68 H LYS 10 H LYS 10 16.162 4.872 -2.501 69 HA LYS 10 HA LYS 10 13.981 5.757 -4.295 70 1HB LYS 10 1HB LYS 10 16.859 6.654 -4.070 71 2HB LYS 10 2HB LYS 10 15.826 7.070 -5.439 72 1HG LYS 10 1HG LYS 10 14.960 7.597 -2.596 73 2HG LYS 10 2HG LYS 10 15.931 8.762 -3.495 74 1HD LYS 10 1HD LYS 10 14.079 8.343 -5.358 75 2HD LYS 10 2HD LYS 10 13.107 7.894 -3.955 76 1HE LYS 10 1HE LYS 10 12.786 10.256 -4.327 77 2HE LYS 10 2HE LYS 10 13.792 10.079 -2.889 78 1HZ LYS 10 1HZ LYS 10 14.993 10.392 -5.569 79 2HZ LYS 10 2HZ LYS 10 14.519 11.745 -4.658 80 3HZ LYS 10 3HZ LYS 10 15.694 10.683 -4.048 No H/Q in entry = 80 Start of MODEL 44 1 H1 LEU 1 H1 LEU 1 -1.322 -5.397 -1.572 2 H2 LEU 1 H2 LEU 1 -2.147 -6.651 -2.359 3 H3 LEU 1 H3 LEU 1 -1.652 -6.844 -0.746 4 HA LEU 1 HA LEU 1 0.551 -7.125 -1.285 5 1HB LEU 1 1HB LEU 1 -1.072 -8.224 -3.599 6 2HB LEU 1 2HB LEU 1 0.580 -8.710 -3.220 7 HG LEU 1 HG LEU 1 -0.515 -9.069 -0.795 8 1HD1 LEU 1 1HD1 LEU 1 -2.760 -9.231 -2.797 9 2HD1 LEU 1 2HD1 LEU 1 -2.777 -10.242 -1.353 10 3HD1 LEU 1 3HD1 LEU 1 -2.757 -8.486 -1.199 11 1HD2 LEU 1 1HD2 LEU 1 0.695 -10.746 -2.190 12 2HD2 LEU 1 2HD2 LEU 1 -0.701 -11.442 -1.368 13 3HD2 LEU 1 3HD2 LEU 1 -0.797 -11.043 -3.083 14 H GLY 2 H GLY 2 -1.264 -5.472 -3.800 15 1HA GLY 2 1HA GLY 2 -0.633 -3.960 -5.422 16 2HA GLY 2 2HA GLY 2 0.837 -4.915 -5.592 17 H ALA 3 H ALA 3 -0.300 -3.230 -2.698 18 HA ALA 3 HA ALA 3 2.043 -1.429 -2.906 19 1HB ALA 3 1HB ALA 3 -0.337 -0.772 -1.209 20 2HB ALA 3 2HB ALA 3 -0.407 -0.483 -2.948 21 3HB ALA 3 3HB ALA 3 0.827 0.313 -1.969 22 H SER 4 H SER 4 3.489 -2.674 -1.755 23 HA SER 4 HA SER 4 2.829 -3.041 1.106 24 1HB SER 4 1HB SER 4 4.429 -4.889 -0.681 25 2HB SER 4 2HB SER 4 4.357 -5.026 1.074 26 HG SER 4 HG SER 4 2.767 -6.204 -0.448 27 H TRP 5 H TRP 5 4.242 -2.331 2.526 28 HA TRP 5 HA TRP 5 6.244 -0.505 1.720 29 1HB TRP 5 1HB TRP 5 4.851 -0.809 3.987 30 2HB TRP 5 2HB TRP 5 6.330 -1.645 4.463 31 HD1 TRP 5 HD1 TRP 5 5.302 1.695 2.827 32 HE1 TRP 5 HE1 TRP 5 6.977 3.510 3.598 33 HE3 TRP 5 HE3 TRP 5 8.467 -1.169 5.603 34 HZ2 TRP 5 HZ2 TRP 5 9.360 3.700 5.191 35 HZ3 TRP 5 HZ3 TRP 5 10.423 -0.164 6.736 36 HH2 TRP 5 HH2 TRP 5 10.876 2.267 6.536 37 H HIS 6 H HIS 6 8.471 -0.593 2.548 38 HA HIS 6 HA HIS 6 9.766 -3.094 3.009 39 1HB HIS 6 1HB HIS 6 9.311 -2.393 0.286 40 2HB HIS 6 2HB HIS 6 11.024 -2.135 0.602 41 HD1 HIS 6 HD1 HIS 6 12.018 -4.224 -0.440 42 HD2 HIS 6 HD2 HIS 6 8.881 -5.085 2.165 43 HE1 HIS 6 HE1 HIS 6 11.977 -6.743 -0.180 44 H ARG 7 H ARG 7 10.117 0.197 1.766 45 HA ARG 7 HA ARG 7 11.636 1.200 3.872 46 1HB ARG 7 1HB ARG 7 13.217 -0.315 1.917 47 2HB ARG 7 2HB ARG 7 13.791 1.336 2.140 48 1HG ARG 7 1HG ARG 7 14.416 0.975 4.309 49 2HG ARG 7 2HG ARG 7 13.084 -0.136 4.619 50 1HD ARG 7 1HD ARG 7 15.353 -1.221 4.627 51 2HD ARG 7 2HD ARG 7 14.225 -1.935 3.491 52 HE ARG 7 HE ARG 7 16.543 -0.239 2.822 53 1HH1 ARG 7 1HH1 ARG 7 13.844 -2.198 1.717 54 2HH1 ARG 7 2HH1 ARG 7 14.482 -2.353 0.121 55 1HH2 ARG 7 1HH2 ARG 7 17.311 -0.472 0.728 56 2HH2 ARG 7 2HH2 ARG 7 16.415 -1.385 -0.438 57 HA PRO 8 HA PRO 8 10.723 4.762 1.402 58 1HB PRO 8 1HB PRO 8 12.082 6.656 2.816 59 2HB PRO 8 2HB PRO 8 10.593 5.880 3.372 60 1HG PRO 8 1HG PRO 8 13.358 5.512 4.332 61 2HG PRO 8 2HG PRO 8 11.827 5.204 5.164 62 1HD PRO 8 1HD PRO 8 13.537 3.275 3.904 63 2HD PRO 8 2HD PRO 8 11.950 2.987 4.653 64 H ASP 9 H ASP 9 12.695 3.325 0.118 65 HA ASP 9 HA ASP 9 14.366 3.515 -1.455 66 1HB ASP 9 1HB ASP 9 12.831 5.491 -2.081 67 2HB ASP 9 2HB ASP 9 14.038 6.505 -1.290 68 H LYS 10 H LYS 10 16.576 4.281 -1.811 69 HA LYS 10 HA LYS 10 17.976 5.879 0.060 70 1HB LYS 10 1HB LYS 10 17.673 3.013 0.727 71 2HB LYS 10 2HB LYS 10 19.326 3.625 0.796 72 1HG LYS 10 1HG LYS 10 18.003 5.647 2.051 73 2HG LYS 10 2HG LYS 10 16.997 4.274 2.511 74 1HD LYS 10 1HD LYS 10 19.276 3.113 3.061 75 2HD LYS 10 2HD LYS 10 19.907 4.760 3.097 76 1HE LYS 10 1HE LYS 10 17.435 3.977 4.645 77 2HE LYS 10 2HE LYS 10 19.051 3.797 5.327 78 1HZ LYS 10 1HZ LYS 10 19.317 6.237 4.570 79 2HZ LYS 10 2HZ LYS 10 17.618 6.254 4.568 80 3HZ LYS 10 3HZ LYS 10 18.465 5.902 5.998 No H/Q in entry = 80 Start of MODEL 45 1 H1 LEU 1 H1 LEU 1 4.164 2.300 -3.787 2 H2 LEU 1 H2 LEU 1 5.330 3.513 -4.013 3 H3 LEU 1 H3 LEU 1 4.134 3.695 -2.832 4 HA LEU 1 HA LEU 1 3.463 5.056 -4.573 5 1HB LEU 1 1HB LEU 1 3.176 4.069 -6.911 6 2HB LEU 1 2HB LEU 1 4.818 4.395 -6.390 7 HG LEU 1 HG LEU 1 4.482 2.208 -7.608 8 1HD1 LEU 1 1HD1 LEU 1 6.211 2.812 -5.623 9 2HD1 LEU 1 2HD1 LEU 1 5.445 1.377 -4.944 10 3HD1 LEU 1 3HD1 LEU 1 6.235 1.293 -6.514 11 1HD2 LEU 1 1HD2 LEU 1 2.272 1.732 -6.374 12 2HD2 LEU 1 2HD2 LEU 1 3.371 0.380 -6.627 13 3HD2 LEU 1 3HD2 LEU 1 3.282 1.156 -5.050 14 H GLY 2 H GLY 2 2.303 3.017 -2.712 15 1HA GLY 2 1HA GLY 2 -0.011 1.923 -4.027 16 2HA GLY 2 2HA GLY 2 -0.375 3.379 -3.103 17 H ALA 3 H ALA 3 0.944 0.108 -2.900 18 HA ALA 3 HA ALA 3 0.513 0.145 0.022 19 1HB ALA 3 1HB ALA 3 -1.255 -1.082 -1.618 20 2HB ALA 3 2HB ALA 3 -0.095 -2.390 -1.384 21 3HB ALA 3 3HB ALA 3 -0.885 -1.652 0.009 22 H SER 4 H SER 4 1.273 -2.257 0.760 23 HA SER 4 HA SER 4 3.087 -3.587 1.201 24 1HB SER 4 1HB SER 4 2.770 -3.780 -1.496 25 2HB SER 4 2HB SER 4 4.407 -3.137 -1.407 26 HG SER 4 HG SER 4 4.905 -5.142 -1.003 27 H TRP 5 H TRP 5 4.646 -3.037 2.483 28 HA TRP 5 HA TRP 5 6.217 -0.630 1.825 29 1HB TRP 5 1HB TRP 5 4.734 -1.018 4.055 30 2HB TRP 5 2HB TRP 5 6.279 -1.678 4.597 31 HD1 TRP 5 HD1 TRP 5 4.894 1.473 2.886 32 HE1 TRP 5 HE1 TRP 5 6.373 3.485 3.581 33 HE3 TRP 5 HE3 TRP 5 8.403 -0.952 5.663 34 HZ2 TRP 5 HZ2 TRP 5 8.754 3.974 5.121 35 HZ3 TRP 5 HZ3 TRP 5 10.254 0.286 6.730 36 HH2 TRP 5 HH2 TRP 5 10.438 2.747 6.467 37 H HIS 6 H HIS 6 8.370 -0.620 1.942 38 HA HIS 6 HA HIS 6 9.795 -3.094 2.657 39 1HB HIS 6 1HB HIS 6 9.668 -1.770 0.025 40 2HB HIS 6 2HB HIS 6 11.306 -2.081 0.593 41 HD1 HIS 6 HD1 HIS 6 11.717 -4.663 1.434 42 HD2 HIS 6 HD2 HIS 6 8.433 -4.001 -1.045 43 HE1 HIS 6 HE1 HIS 6 11.048 -6.926 0.511 44 H ARG 7 H ARG 7 10.110 0.292 1.683 45 HA ARG 7 HA ARG 7 11.208 1.366 3.954 46 1HB ARG 7 1HB ARG 7 13.186 -0.252 2.515 47 2HB ARG 7 2HB ARG 7 13.699 1.425 2.708 48 1HG ARG 7 1HG ARG 7 13.629 1.319 5.040 49 2HG ARG 7 2HG ARG 7 12.534 -0.065 5.043 50 1HD ARG 7 1HD ARG 7 14.338 -1.489 4.138 51 2HD ARG 7 2HD ARG 7 15.431 -0.109 4.151 52 HE ARG 7 HE ARG 7 14.563 -0.261 6.737 53 1HH1 ARG 7 1HH1 ARG 7 16.001 -2.552 4.515 54 2HH1 ARG 7 2HH1 ARG 7 16.768 -3.460 5.772 55 1HH2 ARG 7 1HH2 ARG 7 15.577 -1.471 8.343 56 2HH2 ARG 7 2HH2 ARG 7 16.532 -2.854 7.923 57 HA PRO 8 HA PRO 8 10.931 4.821 1.214 58 1HB PRO 8 1HB PRO 8 12.298 6.718 2.620 59 2HB PRO 8 2HB PRO 8 10.686 6.130 3.053 60 1HG PRO 8 1HG PRO 8 13.297 5.565 4.333 61 2HG PRO 8 2HG PRO 8 11.674 5.558 5.037 62 1HD PRO 8 1HD PRO 8 13.172 3.283 4.251 63 2HD PRO 8 2HD PRO 8 11.452 3.309 4.692 64 H ASP 9 H ASP 9 12.723 3.203 0.122 65 HA ASP 9 HA ASP 9 14.495 4.912 -1.289 66 1HB ASP 9 1HB ASP 9 15.581 3.447 1.051 67 2HB ASP 9 2HB ASP 9 16.527 3.338 -0.434 68 H LYS 10 H LYS 10 16.090 3.474 -2.631 69 HA LYS 10 HA LYS 10 15.269 0.748 -3.079 70 1HB LYS 10 1HB LYS 10 13.607 2.500 -4.287 71 2HB LYS 10 2HB LYS 10 14.858 2.377 -5.525 72 1HG LYS 10 1HG LYS 10 14.661 -0.172 -5.229 73 2HG LYS 10 2HG LYS 10 13.167 0.165 -4.356 74 1HD LYS 10 1HD LYS 10 12.154 0.155 -6.381 75 2HD LYS 10 2HD LYS 10 12.909 1.728 -6.634 76 1HE LYS 10 1HE LYS 10 14.401 -0.818 -7.252 77 2HE LYS 10 2HE LYS 10 13.295 -0.109 -8.428 78 1HZ LYS 10 1HZ LYS 10 15.540 1.348 -7.144 79 2HZ LYS 10 2HZ LYS 10 15.611 0.644 -8.688 80 3HZ LYS 10 3HZ LYS 10 14.536 1.921 -8.388 No H/Q in entry = 80 Start of MODEL 46 1 H1 LEU 1 H1 LEU 1 -3.558 -4.916 1.654 2 H2 LEU 1 H2 LEU 1 -4.761 -5.984 2.203 3 H3 LEU 1 H3 LEU 1 -3.322 -6.594 1.545 4 HA LEU 1 HA LEU 1 -5.086 -6.799 -0.061 5 1HB LEU 1 1HB LEU 1 -6.090 -4.671 -0.962 6 2HB LEU 1 2HB LEU 1 -6.557 -5.031 0.700 7 HG LEU 1 HG LEU 1 -4.097 -3.399 0.350 8 1HD1 LEU 1 1HD1 LEU 1 -6.878 -2.433 -0.340 9 2HD1 LEU 1 2HD1 LEU 1 -5.600 -1.333 0.175 10 3HD1 LEU 1 3HD1 LEU 1 -5.407 -2.280 -1.300 11 1HD2 LEU 1 1HD2 LEU 1 -5.522 -4.162 2.490 12 2HD2 LEU 1 2HD2 LEU 1 -4.676 -2.615 2.444 13 3HD2 LEU 1 3HD2 LEU 1 -6.406 -2.684 2.107 14 H GLY 2 H GLY 2 -2.764 -7.357 -0.596 15 1HA GLY 2 1HA GLY 2 -2.033 -6.091 -3.044 16 2HA GLY 2 2HA GLY 2 -1.116 -7.344 -2.212 17 H ALA 3 H ALA 3 0.625 -5.865 -3.145 18 HA ALA 3 HA ALA 3 2.355 -4.397 -2.786 19 1HB ALA 3 1HB ALA 3 -0.028 -2.882 -1.845 20 2HB ALA 3 2HB ALA 3 1.156 -2.465 -3.083 21 3HB ALA 3 3HB ALA 3 1.557 -2.266 -1.377 22 H SER 4 H SER 4 3.894 -3.780 -1.224 23 HA SER 4 HA SER 4 3.349 -4.415 1.584 24 1HB SER 4 1HB SER 4 5.612 -5.726 1.531 25 2HB SER 4 2HB SER 4 4.128 -6.543 1.050 26 HG SER 4 HG SER 4 5.226 -6.905 -0.715 27 H TRP 5 H TRP 5 4.685 -3.411 3.012 28 HA TRP 5 HA TRP 5 5.952 -1.020 2.114 29 1HB TRP 5 1HB TRP 5 4.844 -1.774 4.448 30 2HB TRP 5 2HB TRP 5 6.545 -2.039 4.828 31 HD1 TRP 5 HD1 TRP 5 4.450 0.757 3.134 32 HE1 TRP 5 HE1 TRP 5 5.386 3.031 3.919 33 HE3 TRP 5 HE3 TRP 5 8.268 -0.854 6.075 34 HZ2 TRP 5 HZ2 TRP 5 7.495 4.028 5.592 35 HZ3 TRP 5 HZ3 TRP 5 9.724 0.763 7.269 36 HH2 TRP 5 HH2 TRP 5 9.345 3.202 7.025 37 H HIS 6 H HIS 6 7.961 -0.668 1.536 38 HA HIS 6 HA HIS 6 9.986 -2.767 2.043 39 1HB HIS 6 1HB HIS 6 9.124 -1.487 -0.398 40 2HB HIS 6 2HB HIS 6 10.833 -1.165 -0.128 41 HD1 HIS 6 HD1 HIS 6 12.326 -2.938 -1.024 42 HD2 HIS 6 HD2 HIS 6 8.606 -4.485 0.045 43 HE1 HIS 6 HE1 HIS 6 12.379 -5.402 -1.613 44 H ARG 7 H ARG 7 9.161 0.524 2.514 45 HA ARG 7 HA ARG 7 10.202 2.111 3.843 46 1HB ARG 7 1HB ARG 7 12.813 0.600 3.621 47 2HB ARG 7 2HB ARG 7 12.376 1.841 4.787 48 1HG ARG 7 1HG ARG 7 11.259 0.390 6.113 49 2HG ARG 7 2HG ARG 7 10.567 -0.487 4.752 50 1HD ARG 7 1HD ARG 7 13.476 -0.818 4.999 51 2HD ARG 7 2HD ARG 7 12.582 -1.420 6.391 52 HE ARG 7 HE ARG 7 12.594 -2.545 3.732 53 1HH1 ARG 7 1HH1 ARG 7 10.764 -2.210 6.697 54 2HH1 ARG 7 2HH1 ARG 7 9.852 -3.656 6.432 55 1HH2 ARG 7 1HH2 ARG 7 11.384 -4.424 3.424 56 2HH2 ARG 7 2HH2 ARG 7 10.196 -4.899 4.594 57 HA PRO 8 HA PRO 8 11.969 4.344 0.453 58 1HB PRO 8 1HB PRO 8 12.555 6.683 1.726 59 2HB PRO 8 2HB PRO 8 10.916 6.173 1.293 60 1HG PRO 8 1HG PRO 8 12.207 6.263 3.951 61 2HG PRO 8 2HG PRO 8 10.491 6.348 3.529 62 1HD PRO 8 1HD PRO 8 11.895 4.069 4.509 63 2HD PRO 8 2HD PRO 8 10.228 4.112 3.894 64 H ASP 9 H ASP 9 13.807 2.545 1.374 65 HA ASP 9 HA ASP 9 16.061 2.096 1.313 66 1HB ASP 9 1HB ASP 9 15.890 4.065 -0.446 67 2HB ASP 9 2HB ASP 9 16.749 4.961 0.806 68 H LYS 10 H LYS 10 17.577 1.913 2.855 69 HA LYS 10 HA LYS 10 17.157 3.330 5.343 70 1HB LYS 10 1HB LYS 10 19.317 1.335 4.617 71 2HB LYS 10 2HB LYS 10 18.869 1.853 6.242 72 1HG LYS 10 1HG LYS 10 17.022 0.518 6.297 73 2HG LYS 10 2HG LYS 10 16.622 0.835 4.608 74 1HD LYS 10 1HD LYS 10 18.876 -0.604 4.255 75 2HD LYS 10 2HD LYS 10 18.331 -1.299 5.782 76 1HE LYS 10 1HE LYS 10 16.122 -1.765 4.789 77 2HE LYS 10 2HE LYS 10 16.657 -1.061 3.263 78 1HZ LYS 10 1HZ LYS 10 18.558 -2.768 3.475 79 2HZ LYS 10 2HZ LYS 10 17.517 -3.564 4.552 80 3HZ LYS 10 3HZ LYS 10 17.032 -3.296 2.946 No H/Q in entry = 80 Start of MODEL 47 1 H1 LEU 1 H1 LEU 1 -1.057 -0.209 4.219 2 H2 LEU 1 H2 LEU 1 -2.442 -0.928 4.892 3 H3 LEU 1 H3 LEU 1 -1.896 -1.404 3.355 4 HA LEU 1 HA LEU 1 -3.698 -0.015 2.905 5 1HB LEU 1 1HB LEU 1 -3.607 0.867 5.346 6 2HB LEU 1 2HB LEU 1 -2.544 2.118 4.699 7 HG LEU 1 HG LEU 1 -4.498 2.263 2.866 8 1HD1 LEU 1 1HD1 LEU 1 -5.850 1.320 5.413 9 2HD1 LEU 1 2HD1 LEU 1 -6.688 2.027 4.032 10 3HD1 LEU 1 3HD1 LEU 1 -5.852 0.485 3.859 11 1HD2 LEU 1 1HD2 LEU 1 -4.276 3.536 5.592 12 2HD2 LEU 1 2HD2 LEU 1 -3.864 4.223 4.021 13 3HD2 LEU 1 3HD2 LEU 1 -5.555 4.010 4.475 14 H GLY 2 H GLY 2 -2.786 0.059 0.883 15 1HA GLY 2 1HA GLY 2 -1.126 2.426 0.316 16 2HA GLY 2 2HA GLY 2 -2.110 1.556 -0.857 17 H ALA 3 H ALA 3 -1.416 -0.691 -1.357 18 HA ALA 3 HA ALA 3 0.170 -2.159 -2.143 19 1HB ALA 3 1HB ALA 3 1.056 0.251 -2.938 20 2HB ALA 3 2HB ALA 3 1.962 -1.234 -3.228 21 3HB ALA 3 3HB ALA 3 2.384 -0.195 -1.867 22 H SER 4 H SER 4 2.790 -2.615 -1.576 23 HA SER 4 HA SER 4 2.692 -3.232 1.300 24 1HB SER 4 1HB SER 4 3.229 -4.883 -0.827 25 2HB SER 4 2HB SER 4 4.850 -4.437 -0.304 26 HG SER 4 HG SER 4 4.545 -5.467 1.528 27 H TRP 5 H TRP 5 4.537 -2.925 2.592 28 HA TRP 5 HA TRP 5 6.173 -0.654 1.703 29 1HB TRP 5 1HB TRP 5 4.720 -0.847 3.940 30 2HB TRP 5 2HB TRP 5 6.213 -1.577 4.530 31 HD1 TRP 5 HD1 TRP 5 5.069 1.592 2.658 32 HE1 TRP 5 HE1 TRP 5 6.642 3.532 3.331 33 HE3 TRP 5 HE3 TRP 5 8.335 -0.934 5.640 34 HZ2 TRP 5 HZ2 TRP 5 8.990 3.939 4.932 35 HZ3 TRP 5 HZ3 TRP 5 10.222 0.237 6.726 36 HH2 TRP 5 HH2 TRP 5 10.558 2.670 6.378 37 H HIS 6 H HIS 6 8.383 -0.593 2.060 38 HA HIS 6 HA HIS 6 9.751 -3.071 2.823 39 1HB HIS 6 1HB HIS 6 9.501 -2.158 0.102 40 2HB HIS 6 2HB HIS 6 11.187 -2.029 0.594 41 HD1 HIS 6 HD1 HIS 6 12.268 -4.086 -0.338 42 HD2 HIS 6 HD2 HIS 6 8.649 -4.958 1.536 43 HE1 HIS 6 HE1 HIS 6 12.054 -6.609 -0.334 44 H ARG 7 H ARG 7 10.142 0.257 1.672 45 HA ARG 7 HA ARG 7 11.385 1.308 3.913 46 1HB ARG 7 1HB ARG 7 13.216 -0.291 2.278 47 2HB ARG 7 2HB ARG 7 13.762 1.376 2.461 48 1HG ARG 7 1HG ARG 7 13.983 1.201 4.759 49 2HG ARG 7 2HG ARG 7 12.758 -0.060 4.888 50 1HD ARG 7 1HD ARG 7 14.240 -1.743 4.406 51 2HD ARG 7 2HD ARG 7 15.195 -0.734 3.325 52 HE ARG 7 HE ARG 7 16.559 -0.235 5.121 53 1HH1 ARG 7 1HH1 ARG 7 13.460 -1.337 6.316 54 2HH1 ARG 7 2HH1 ARG 7 13.961 -1.309 7.971 55 1HH2 ARG 7 1HH2 ARG 7 17.171 -0.209 7.291 56 2HH2 ARG 7 2HH2 ARG 7 16.044 -0.676 8.521 57 HA PRO 8 HA PRO 8 10.887 4.818 1.272 58 1HB PRO 8 1HB PRO 8 12.212 6.708 2.727 59 2HB PRO 8 2HB PRO 8 10.640 6.031 3.178 60 1HG PRO 8 1HG PRO 8 13.294 5.560 4.384 61 2HG PRO 8 2HG PRO 8 11.686 5.387 5.100 62 1HD PRO 8 1HD PRO 8 13.362 3.295 4.103 63 2HD PRO 8 2HD PRO 8 11.687 3.143 4.680 64 H ASP 9 H ASP 9 12.737 3.311 0.086 65 HA ASP 9 HA ASP 9 14.817 5.247 -0.725 66 1HB ASP 9 1HB ASP 9 15.193 2.300 -0.155 67 2HB ASP 9 2HB ASP 9 16.358 3.273 -1.055 68 H LYS 10 H LYS 10 15.928 4.280 -2.815 69 HA LYS 10 HA LYS 10 13.795 4.022 -4.760 70 1HB LYS 10 1HB LYS 10 16.151 5.285 -4.901 71 2HB LYS 10 2HB LYS 10 16.643 3.729 -5.569 72 1HG LYS 10 1HG LYS 10 14.329 4.077 -6.920 73 2HG LYS 10 2HG LYS 10 14.784 5.764 -6.682 74 1HD LYS 10 1HD LYS 10 16.047 5.450 -8.549 75 2HD LYS 10 2HD LYS 10 17.181 4.682 -7.440 76 1HE LYS 10 1HE LYS 10 16.858 3.120 -9.218 77 2HE LYS 10 2HE LYS 10 15.909 2.506 -7.865 78 1HZ LYS 10 1HZ LYS 10 14.032 3.889 -8.917 79 2HZ LYS 10 2HZ LYS 10 14.983 3.844 -10.321 80 3HZ LYS 10 3HZ LYS 10 14.438 2.396 -9.619 No H/Q in entry = 80 Start of MODEL 48 1 H1 LEU 1 H1 LEU 1 -7.779 -3.729 -2.848 2 H2 LEU 1 H2 LEU 1 -8.283 -4.080 -1.264 3 H3 LEU 1 H3 LEU 1 -7.621 -2.558 -1.631 4 HA LEU 1 HA LEU 1 -5.911 -3.729 -0.551 5 1HB LEU 1 1HB LEU 1 -6.809 -5.981 -2.354 6 2HB LEU 1 2HB LEU 1 -5.230 -5.999 -1.568 7 HG LEU 1 HG LEU 1 -7.684 -5.440 0.070 8 1HD1 LEU 1 1HD1 LEU 1 -6.876 -8.032 -1.173 9 2HD1 LEU 1 2HD1 LEU 1 -7.424 -8.065 0.502 10 3HD1 LEU 1 3HD1 LEU 1 -8.484 -7.440 -0.760 11 1HD2 LEU 1 1HD2 LEU 1 -5.176 -5.308 0.804 12 2HD2 LEU 1 2HD2 LEU 1 -6.327 -6.128 1.860 13 3HD2 LEU 1 3HD2 LEU 1 -5.264 -7.070 0.816 14 H GLY 2 H GLY 2 -3.855 -3.254 -1.163 15 1HA GLY 2 1HA GLY 2 -3.478 -2.206 -3.857 16 2HA GLY 2 2HA GLY 2 -2.451 -3.572 -3.424 17 H ALA 3 H ALA 3 -1.069 -3.336 -1.529 18 HA ALA 3 HA ALA 3 0.390 -0.921 -1.534 19 1HB ALA 3 1HB ALA 3 -1.254 -1.301 0.977 20 2HB ALA 3 2HB ALA 3 -0.139 0.018 0.619 21 3HB ALA 3 3HB ALA 3 -1.648 -0.132 -0.284 22 H SER 4 H SER 4 2.376 -1.304 -0.742 23 HA SER 4 HA SER 4 2.801 -3.304 1.332 24 1HB SER 4 1HB SER 4 4.704 -4.198 -0.361 25 2HB SER 4 2HB SER 4 3.107 -4.928 -0.243 26 HG SER 4 HG SER 4 2.451 -3.669 -1.987 27 H TRP 5 H TRP 5 4.587 -2.924 2.515 28 HA TRP 5 HA TRP 5 6.213 -0.608 1.695 29 1HB TRP 5 1HB TRP 5 4.780 -0.812 3.961 30 2HB TRP 5 2HB TRP 5 6.287 -1.548 4.511 31 HD1 TRP 5 HD1 TRP 5 5.156 1.597 2.594 32 HE1 TRP 5 HE1 TRP 5 6.740 3.542 3.236 33 HE3 TRP 5 HE3 TRP 5 8.366 -0.883 5.666 34 HZ2 TRP 5 HZ2 TRP 5 9.079 3.965 4.854 35 HZ3 TRP 5 HZ3 TRP 5 10.254 0.294 6.747 36 HH2 TRP 5 HH2 TRP 5 10.617 2.715 6.346 37 H HIS 6 H HIS 6 8.424 -0.583 2.190 38 HA HIS 6 HA HIS 6 9.758 -3.078 2.882 39 1HB HIS 6 1HB HIS 6 9.483 -2.195 0.148 40 2HB HIS 6 2HB HIS 6 11.179 -2.097 0.620 41 HD1 HIS 6 HD1 HIS 6 12.438 -4.238 0.430 42 HD2 HIS 6 HD2 HIS 6 8.351 -4.908 0.904 43 HE1 HIS 6 HE1 HIS 6 12.103 -6.744 0.277 44 H ARG 7 H ARG 7 10.157 0.229 1.682 45 HA ARG 7 HA ARG 7 11.457 1.266 3.907 46 1HB ARG 7 1HB ARG 7 13.225 -0.331 2.235 47 2HB ARG 7 2HB ARG 7 13.759 1.349 2.297 48 1HG ARG 7 1HG ARG 7 13.912 1.326 4.668 49 2HG ARG 7 2HG ARG 7 12.997 -0.175 4.790 50 1HD ARG 7 1HD ARG 7 14.791 -1.485 4.119 51 2HD ARG 7 2HD ARG 7 15.544 -0.175 3.216 52 HE ARG 7 HE ARG 7 16.676 0.419 5.146 53 1HH1 ARG 7 1HH1 ARG 7 13.931 -1.585 5.989 54 2HH1 ARG 7 2HH1 ARG 7 14.373 -1.683 7.658 55 1HH2 ARG 7 1HH2 ARG 7 17.213 0.264 7.333 56 2HH2 ARG 7 2HH2 ARG 7 16.214 -0.646 8.415 57 HA PRO 8 HA PRO 8 10.816 4.813 1.359 58 1HB PRO 8 1HB PRO 8 12.226 6.684 2.758 59 2HB PRO 8 2HB PRO 8 10.683 6.000 3.292 60 1HG PRO 8 1HG PRO 8 13.405 5.513 4.332 61 2HG PRO 8 2HG PRO 8 11.841 5.327 5.139 62 1HD PRO 8 1HD PRO 8 13.453 3.251 4.016 63 2HD PRO 8 2HD PRO 8 11.815 3.091 4.683 64 H ASP 9 H ASP 9 12.572 3.337 0.026 65 HA ASP 9 HA ASP 9 14.481 5.308 -1.018 66 1HB ASP 9 1HB ASP 9 15.535 3.577 0.667 67 2HB ASP 9 2HB ASP 9 15.429 2.484 -0.714 68 H LYS 10 H LYS 10 14.241 5.452 -3.137 69 HA LYS 10 HA LYS 10 13.713 4.952 -5.316 70 1HB LYS 10 1HB LYS 10 15.317 2.890 -4.467 71 2HB LYS 10 2HB LYS 10 13.884 2.023 -5.017 72 1HG LYS 10 1HG LYS 10 14.979 2.193 -7.036 73 2HG LYS 10 2HG LYS 10 14.127 3.737 -7.068 74 1HD LYS 10 1HD LYS 10 16.347 4.348 -7.556 75 2HD LYS 10 2HD LYS 10 16.218 4.661 -5.824 76 1HE LYS 10 1HE LYS 10 17.444 2.747 -5.255 77 2HE LYS 10 2HE LYS 10 17.132 1.968 -6.807 78 1HZ LYS 10 1HZ LYS 10 18.432 3.998 -7.724 79 2HZ LYS 10 2HZ LYS 10 19.055 4.090 -6.146 80 3HZ LYS 10 3HZ LYS 10 19.281 2.683 -7.065 No H/Q in entry = 80 Start of MODEL 49 1 H1 LEU 1 H1 LEU 1 -4.331 -9.748 1.831 2 H2 LEU 1 H2 LEU 1 -3.107 -10.898 1.574 3 H3 LEU 1 H3 LEU 1 -3.076 -9.918 2.959 4 HA LEU 1 HA LEU 1 -1.557 -8.809 1.704 5 1HB LEU 1 1HB LEU 1 -1.790 -8.611 -0.785 6 2HB LEU 1 2HB LEU 1 -1.656 -10.275 -0.225 7 HG LEU 1 HG LEU 1 -4.412 -9.740 -0.148 8 1HD1 LEU 1 1HD1 LEU 1 -3.490 -7.745 -1.699 9 2HD1 LEU 1 2HD1 LEU 1 -3.599 -9.013 -2.919 10 3HD1 LEU 1 3HD1 LEU 1 -5.032 -8.543 -2.007 11 1HD2 LEU 1 1HD2 LEU 1 -3.177 -11.831 -0.849 12 2HD2 LEU 1 2HD2 LEU 1 -4.532 -11.408 -1.894 13 3HD2 LEU 1 3HD2 LEU 1 -2.880 -11.062 -2.407 14 H GLY 2 H GLY 2 -2.039 -6.895 2.641 15 1HA GLY 2 1HA GLY 2 -3.843 -5.236 3.142 16 2HA GLY 2 2HA GLY 2 -4.219 -5.297 1.422 17 H ALA 3 H ALA 3 -2.094 -4.053 3.864 18 HA ALA 3 HA ALA 3 -1.269 -1.855 2.276 19 1HB ALA 3 1HB ALA 3 -0.464 -2.947 4.947 20 2HB ALA 3 2HB ALA 3 0.531 -1.703 4.190 21 3HB ALA 3 3HB ALA 3 -1.166 -1.380 4.545 22 H SER 4 H SER 4 1.268 -1.384 2.310 23 HA SER 4 HA SER 4 2.890 -3.682 1.608 24 1HB SER 4 1HB SER 4 2.250 -1.612 -0.502 25 2HB SER 4 2HB SER 4 3.392 -2.943 -0.667 26 HG SER 4 HG SER 4 1.629 -4.371 -0.341 27 H TRP 5 H TRP 5 4.996 -3.292 1.961 28 HA TRP 5 HA TRP 5 6.122 -0.663 1.802 29 1HB TRP 5 1HB TRP 5 4.864 -1.108 4.162 30 2HB TRP 5 2HB TRP 5 6.471 -1.738 4.535 31 HD1 TRP 5 HD1 TRP 5 5.039 1.328 2.713 32 HE1 TRP 5 HE1 TRP 5 6.461 3.398 3.371 33 HE3 TRP 5 HE3 TRP 5 8.423 -0.907 5.763 34 HZ2 TRP 5 HZ2 TRP 5 8.767 3.989 4.996 35 HZ3 TRP 5 HZ3 TRP 5 10.222 0.403 6.858 36 HH2 TRP 5 HH2 TRP 5 10.398 2.847 6.478 37 H HIS 6 H HIS 6 8.374 -0.594 2.371 38 HA HIS 6 HA HIS 6 9.816 -3.086 2.710 39 1HB HIS 6 1HB HIS 6 9.356 -2.040 0.080 40 2HB HIS 6 2HB HIS 6 11.059 -1.805 0.466 41 HD1 HIS 6 HD1 HIS 6 11.789 -3.707 -1.159 42 HD2 HIS 6 HD2 HIS 6 9.252 -4.983 1.894 43 HE1 HIS 6 HE1 HIS 6 11.874 -6.239 -1.167 44 H ARG 7 H ARG 7 10.060 0.311 1.741 45 HA ARG 7 HA ARG 7 11.266 1.392 3.931 46 1HB ARG 7 1HB ARG 7 13.194 -0.262 2.456 47 2HB ARG 7 2HB ARG 7 13.733 1.405 2.661 48 1HG ARG 7 1HG ARG 7 13.817 1.248 4.956 49 2HG ARG 7 2HG ARG 7 12.530 0.044 5.028 50 1HD ARG 7 1HD ARG 7 13.986 -1.711 4.375 51 2HD ARG 7 2HD ARG 7 15.224 -0.588 3.821 52 HE ARG 7 HE ARG 7 16.013 -0.493 5.993 53 1HH1 ARG 7 1HH1 ARG 7 12.722 -1.685 6.019 54 2HH1 ARG 7 2HH1 ARG 7 12.735 -2.015 7.717 55 1HH2 ARG 7 1HH2 ARG 7 15.987 -0.938 8.203 56 2HH2 ARG 7 2HH2 ARG 7 14.567 -1.596 8.945 57 HA PRO 8 HA PRO 8 10.974 4.804 1.141 58 1HB PRO 8 1HB PRO 8 12.182 6.740 2.637 59 2HB PRO 8 2HB PRO 8 10.572 6.086 2.975 60 1HG PRO 8 1HG PRO 8 13.108 5.650 4.422 61 2HG PRO 8 2HG PRO 8 11.443 5.500 4.999 62 1HD PRO 8 1HD PRO 8 13.192 3.377 4.221 63 2HD PRO 8 2HD PRO 8 11.474 3.245 4.655 64 H ASP 9 H ASP 9 12.864 3.274 0.129 65 HA ASP 9 HA ASP 9 14.705 3.270 -1.250 66 1HB ASP 9 1HB ASP 9 13.711 5.570 -1.860 67 2HB ASP 9 2HB ASP 9 14.968 6.241 -0.820 68 H LYS 10 H LYS 10 16.828 2.864 -0.965 69 HA LYS 10 HA LYS 10 17.920 2.890 1.637 70 1HB LYS 10 1HB LYS 10 18.592 1.736 -0.819 71 2HB LYS 10 2HB LYS 10 19.951 2.797 -0.459 72 1HG LYS 10 1HG LYS 10 18.944 1.185 1.819 73 2HG LYS 10 2HG LYS 10 19.725 0.277 0.526 74 1HD LYS 10 1HD LYS 10 21.541 2.199 0.714 75 2HD LYS 10 2HD LYS 10 20.879 2.360 2.342 76 1HE LYS 10 1HE LYS 10 21.128 -0.331 2.220 77 2HE LYS 10 2HE LYS 10 22.447 0.138 1.148 78 1HZ LYS 10 1HZ LYS 10 23.180 1.686 2.933 79 2HZ LYS 10 2HZ LYS 10 22.025 0.986 3.958 80 3HZ LYS 10 3HZ LYS 10 23.298 0.043 3.345 No H/Q in entry = 80 Start of MODEL 50 1 H1 LEU 1 H1 LEU 1 -0.430 -4.947 -1.843 2 H2 LEU 1 H2 LEU 1 -1.161 -4.086 -0.579 3 H3 LEU 1 H3 LEU 1 -1.956 -5.421 -1.266 4 HA LEU 1 HA LEU 1 -2.558 -4.302 -3.153 5 1HB LEU 1 1HB LEU 1 -2.360 -2.112 -1.063 6 2HB LEU 1 2HB LEU 1 -3.461 -2.141 -2.440 7 HG LEU 1 HG LEU 1 -3.444 -4.385 -0.427 8 1HD1 LEU 1 1HD1 LEU 1 -3.852 -1.880 0.447 9 2HD1 LEU 1 2HD1 LEU 1 -5.460 -2.197 -0.206 10 3HD1 LEU 1 3HD1 LEU 1 -4.795 -3.245 1.048 11 1HD2 LEU 1 1HD2 LEU 1 -4.633 -4.301 -2.788 12 2HD2 LEU 1 2HD2 LEU 1 -5.485 -4.962 -1.392 13 3HD2 LEU 1 3HD2 LEU 1 -5.814 -3.314 -1.927 14 H GLY 2 H GLY 2 -0.268 -4.594 -4.076 15 1HA GLY 2 1HA GLY 2 0.697 -1.935 -4.891 16 2HA GLY 2 2HA GLY 2 0.983 -3.446 -5.751 17 H ALA 3 H ALA 3 1.396 -2.802 -2.296 18 HA ALA 3 HA ALA 3 3.960 -4.028 -2.202 19 1HB ALA 3 1HB ALA 3 5.433 -2.247 -2.074 20 2HB ALA 3 2HB ALA 3 4.171 -1.100 -1.628 21 3HB ALA 3 3HB ALA 3 4.310 -1.652 -3.297 22 H SER 4 H SER 4 4.519 -4.502 -0.126 23 HA SER 4 HA SER 4 2.665 -3.554 1.965 24 1HB SER 4 1HB SER 4 4.271 -6.047 1.578 25 2HB SER 4 2HB SER 4 3.905 -5.528 3.219 26 HG SER 4 HG SER 4 2.219 -6.431 1.191 27 H TRP 5 H TRP 5 4.752 -1.905 1.041 28 HA TRP 5 HA TRP 5 6.354 -0.510 1.871 29 1HB TRP 5 1HB TRP 5 4.641 -0.860 3.937 30 2HB TRP 5 2HB TRP 5 6.120 -1.495 4.659 31 HD1 TRP 5 HD1 TRP 5 4.809 1.626 2.870 32 HE1 TRP 5 HE1 TRP 5 6.225 3.657 3.641 33 HE3 TRP 5 HE3 TRP 5 8.248 -0.773 5.740 34 HZ2 TRP 5 HZ2 TRP 5 8.543 4.161 5.278 35 HZ3 TRP 5 HZ3 TRP 5 10.038 0.476 6.893 36 HH2 TRP 5 HH2 TRP 5 10.196 2.941 6.669 37 H HIS 6 H HIS 6 8.369 -0.836 1.466 38 HA HIS 6 HA HIS 6 9.766 -3.146 2.674 39 1HB HIS 6 1HB HIS 6 9.864 -1.934 -0.026 40 2HB HIS 6 2HB HIS 6 11.434 -2.322 0.674 41 HD1 HIS 6 HD1 HIS 6 11.917 -4.833 1.223 42 HD2 HIS 6 HD2 HIS 6 8.263 -4.183 -0.677 43 HE1 HIS 6 HE1 HIS 6 11.095 -7.102 0.455 44 H ARG 7 H ARG 7 10.041 0.231 1.695 45 HA ARG 7 HA ARG 7 11.051 1.382 3.925 46 1HB ARG 7 1HB ARG 7 13.149 -0.261 2.671 47 2HB ARG 7 2HB ARG 7 13.627 1.418 2.924 48 1HG ARG 7 1HG ARG 7 13.508 1.256 5.211 49 2HG ARG 7 2HG ARG 7 12.199 0.076 5.165 50 1HD ARG 7 1HD ARG 7 13.817 -1.639 4.367 51 2HD ARG 7 2HD ARG 7 15.113 -0.458 4.520 52 HE ARG 7 HE ARG 7 13.986 -0.472 7.002 53 1HH1 ARG 7 1HH1 ARG 7 15.193 -2.987 4.888 54 2HH1 ARG 7 2HH1 ARG 7 15.651 -4.023 6.195 55 1HH2 ARG 7 1HH2 ARG 7 14.598 -1.854 8.676 56 2HH2 ARG 7 2HH2 ARG 7 15.318 -3.389 8.322 57 HA PRO 8 HA PRO 8 10.958 4.701 1.009 58 1HB PRO 8 1HB PRO 8 11.956 6.714 2.555 59 2HB PRO 8 2HB PRO 8 10.340 6.017 2.754 60 1HG PRO 8 1HG PRO 8 12.733 5.704 4.456 61 2HG PRO 8 2HG PRO 8 11.024 5.518 4.872 62 1HD PRO 8 1HD PRO 8 12.902 3.431 4.334 63 2HD PRO 8 2HD PRO 8 11.154 3.258 4.607 64 H ASP 9 H ASP 9 13.020 3.184 0.278 65 HA ASP 9 HA ASP 9 15.598 4.381 0.430 66 1HB ASP 9 1HB ASP 9 14.506 2.483 -1.662 67 2HB ASP 9 2HB ASP 9 16.209 2.842 -1.377 68 H LYS 10 H LYS 10 16.784 5.055 -1.617 69 HA LYS 10 HA LYS 10 15.093 6.992 -3.076 70 1HB LYS 10 1HB LYS 10 17.882 7.079 -2.046 71 2HB LYS 10 2HB LYS 10 17.569 7.890 -3.580 72 1HG LYS 10 1HG LYS 10 15.454 8.808 -2.216 73 2HG LYS 10 2HG LYS 10 16.540 8.528 -0.854 74 1HD LYS 10 1HD LYS 10 18.183 10.010 -1.717 75 2HD LYS 10 2HD LYS 10 17.435 10.034 -3.314 76 1HE LYS 10 1HE LYS 10 15.616 11.356 -2.569 77 2HE LYS 10 2HE LYS 10 15.965 11.026 -0.872 78 1HZ LYS 10 1HZ LYS 10 17.847 12.470 -2.647 79 2HZ LYS 10 2HZ LYS 10 16.669 13.266 -1.717 80 3HZ LYS 10 3HZ LYS 10 17.887 12.361 -0.955 No H/Q in entry = 80 Start of MODEL 51 1 H1 LEU 1 H1 LEU 1 -0.825 -7.533 -1.027 2 H2 LEU 1 H2 LEU 1 -2.341 -7.945 -0.379 3 H3 LEU 1 H3 LEU 1 -1.247 -9.166 -0.815 4 HA LEU 1 HA LEU 1 -1.466 -8.682 -3.115 5 1HB LEU 1 1HB LEU 1 -3.651 -9.461 -1.428 6 2HB LEU 1 2HB LEU 1 -4.306 -8.495 -2.746 7 HG LEU 1 HG LEU 1 -4.246 -10.865 -3.378 8 1HD1 LEU 1 1HD1 LEU 1 -3.633 -8.926 -5.004 9 2HD1 LEU 1 2HD1 LEU 1 -1.994 -9.570 -4.901 10 3HD1 LEU 1 3HD1 LEU 1 -3.303 -10.584 -5.510 11 1HD2 LEU 1 1HD2 LEU 1 -1.365 -10.591 -2.543 12 2HD2 LEU 1 2HD2 LEU 1 -2.525 -11.851 -2.127 13 3HD2 LEU 1 3HD2 LEU 1 -1.825 -11.796 -3.743 14 H GLY 2 H GLY 2 -0.854 -6.780 -4.008 15 1HA GLY 2 1HA GLY 2 -2.691 -4.473 -3.724 16 2HA GLY 2 2HA GLY 2 -2.008 -4.941 -5.279 17 H ALA 3 H ALA 3 -1.075 -3.990 -1.981 18 HA ALA 3 HA ALA 3 1.385 -2.779 -3.094 19 1HB ALA 3 1HB ALA 3 -0.274 -1.535 -0.894 20 2HB ALA 3 2HB ALA 3 -0.429 -1.080 -2.592 21 3HB ALA 3 3HB ALA 3 1.097 -0.823 -1.745 22 H SER 4 H SER 4 2.788 -2.029 -1.096 23 HA SER 4 HA SER 4 2.685 -3.462 1.328 24 1HB SER 4 1HB SER 4 4.810 -4.901 0.668 25 2HB SER 4 2HB SER 4 3.182 -5.517 0.399 26 HG SER 4 HG SER 4 3.597 -5.495 -1.652 27 H TRP 5 H TRP 5 4.523 -3.119 2.647 28 HA TRP 5 HA TRP 5 6.034 -0.751 1.819 29 1HB TRP 5 1HB TRP 5 4.696 -1.174 4.103 30 2HB TRP 5 2HB TRP 5 6.259 -1.839 4.578 31 HD1 TRP 5 HD1 TRP 5 4.771 1.380 3.069 32 HE1 TRP 5 HE1 TRP 5 6.278 3.361 3.765 33 HE3 TRP 5 HE3 TRP 5 8.465 -1.150 5.496 34 HZ2 TRP 5 HZ2 TRP 5 8.743 3.799 5.173 35 HZ3 TRP 5 HZ3 TRP 5 10.370 0.055 6.504 36 HH2 TRP 5 HH2 TRP 5 10.520 2.526 6.349 37 H HIS 6 H HIS 6 8.263 -0.583 2.177 38 HA HIS 6 HA HIS 6 9.777 -3.044 2.658 39 1HB HIS 6 1HB HIS 6 9.455 -1.765 0.055 40 2HB HIS 6 2HB HIS 6 11.146 -1.826 0.542 41 HD1 HIS 6 HD1 HIS 6 12.273 -4.126 0.659 42 HD2 HIS 6 HD2 HIS 6 8.206 -4.351 -0.225 43 HE1 HIS 6 HE1 HIS 6 11.822 -6.520 -0.031 44 H ARG 7 H ARG 7 10.196 0.314 1.589 45 HA ARG 7 HA ARG 7 11.269 1.397 3.899 46 1HB ARG 7 1HB ARG 7 13.220 -0.237 2.410 47 2HB ARG 7 2HB ARG 7 13.763 1.410 2.726 48 1HG ARG 7 1HG ARG 7 13.902 1.077 4.975 49 2HG ARG 7 2HG ARG 7 12.459 0.066 5.017 50 1HD ARG 7 1HD ARG 7 13.647 -1.852 4.769 51 2HD ARG 7 2HD ARG 7 14.732 -1.141 3.579 52 HE ARG 7 HE ARG 7 15.357 -0.025 6.077 53 1HH1 ARG 7 1HH1 ARG 7 15.440 -3.140 4.483 54 2HH1 ARG 7 2HH1 ARG 7 16.783 -3.708 5.413 55 1HH2 ARG 7 1HH2 ARG 7 17.108 -0.802 7.266 56 2HH2 ARG 7 2HH2 ARG 7 17.721 -2.395 6.977 57 HA PRO 8 HA PRO 8 11.058 4.825 1.107 58 1HB PRO 8 1HB PRO 8 12.194 6.759 2.659 59 2HB PRO 8 2HB PRO 8 10.577 6.092 2.932 60 1HG PRO 8 1HG PRO 8 13.059 5.664 4.473 61 2HG PRO 8 2HG PRO 8 11.374 5.503 4.986 62 1HD PRO 8 1HD PRO 8 13.163 3.392 4.265 63 2HD PRO 8 2HD PRO 8 11.430 3.250 4.632 64 H ASP 9 H ASP 9 13.033 3.294 0.197 65 HA ASP 9 HA ASP 9 15.324 5.125 -0.213 66 1HB ASP 9 1HB ASP 9 15.206 2.160 0.161 67 2HB ASP 9 2HB ASP 9 16.455 2.834 -0.887 68 H LYS 10 H LYS 10 16.334 5.027 -2.317 69 HA LYS 10 HA LYS 10 14.436 4.224 -4.446 70 1HB LYS 10 1HB LYS 10 14.930 6.738 -4.067 71 2HB LYS 10 2HB LYS 10 16.506 6.384 -4.776 72 1HG LYS 10 1HG LYS 10 14.996 5.172 -6.613 73 2HG LYS 10 2HG LYS 10 13.802 6.340 -6.046 74 1HD LYS 10 1HD LYS 10 15.392 8.178 -6.456 75 2HD LYS 10 2HD LYS 10 16.595 7.016 -7.016 76 1HE LYS 10 1HE LYS 10 15.694 7.538 -9.060 77 2HE LYS 10 2HE LYS 10 14.531 6.297 -8.596 78 1HZ LYS 10 1HZ LYS 10 13.334 8.281 -7.472 79 2HZ LYS 10 2HZ LYS 10 14.243 9.222 -8.556 80 3HZ LYS 10 3HZ LYS 10 13.170 8.043 -9.143 No H/Q in entry = 80 Start of MODEL 52 1 H1 LEU 1 H1 LEU 1 -1.077 -9.918 -4.453 2 H2 LEU 1 H2 LEU 1 -2.693 -9.561 -4.824 3 H3 LEU 1 H3 LEU 1 -1.438 -8.791 -5.671 4 HA LEU 1 HA LEU 1 -2.083 -7.161 -4.191 5 1HB LEU 1 1HB LEU 1 -2.482 -9.490 -2.314 6 2HB LEU 1 2HB LEU 1 -2.389 -7.835 -1.710 7 HG LEU 1 HG LEU 1 -4.284 -8.688 -3.913 8 1HD1 LEU 1 1HD1 LEU 1 -4.527 -9.710 -1.470 9 2HD1 LEU 1 2HD1 LEU 1 -5.198 -8.117 -1.120 10 3HD1 LEU 1 3HD1 LEU 1 -5.940 -9.135 -2.354 11 1HD2 LEU 1 1HD2 LEU 1 -3.806 -6.203 -2.287 12 2HD2 LEU 1 2HD2 LEU 1 -4.066 -6.361 -4.024 13 3HD2 LEU 1 3HD2 LEU 1 -5.422 -6.538 -2.910 14 H GLY 2 H GLY 2 -0.668 -5.914 -2.946 15 1HA GLY 2 1HA GLY 2 2.046 -6.328 -3.187 16 2HA GLY 2 2HA GLY 2 1.624 -7.008 -1.618 17 H ALA 3 H ALA 3 3.125 -4.513 -2.626 18 HA ALA 3 HA ALA 3 3.483 -2.364 -1.888 19 1HB ALA 3 1HB ALA 3 0.586 -1.952 -1.304 20 2HB ALA 3 2HB ALA 3 1.735 -0.888 -2.117 21 3HB ALA 3 3HB ALA 3 1.050 -2.267 -2.976 22 H SER 4 H SER 4 3.768 -4.405 -0.012 23 HA SER 4 HA SER 4 2.543 -3.392 2.464 24 1HB SER 4 1HB SER 4 4.178 -5.869 1.892 25 2HB SER 4 2HB SER 4 3.605 -5.411 3.492 26 HG SER 4 HG SER 4 1.694 -6.113 2.966 27 H TRP 5 H TRP 5 4.382 -1.678 1.286 28 HA TRP 5 HA TRP 5 6.197 -0.401 1.848 29 1HB TRP 5 1HB TRP 5 5.092 -1.119 4.240 30 2HB TRP 5 2HB TRP 5 6.717 -1.780 4.414 31 HD1 TRP 5 HD1 TRP 5 5.115 1.537 3.231 32 HE1 TRP 5 HE1 TRP 5 6.628 3.478 4.037 33 HE3 TRP 5 HE3 TRP 5 8.813 -1.131 5.488 34 HZ2 TRP 5 HZ2 TRP 5 9.107 3.826 5.462 35 HZ3 TRP 5 HZ3 TRP 5 10.731 0.008 6.565 36 HH2 TRP 5 HH2 TRP 5 10.880 2.483 6.557 37 H HIS 6 H HIS 6 8.495 -0.800 3.002 38 HA HIS 6 HA HIS 6 9.882 -3.172 2.839 39 1HB HIS 6 1HB HIS 6 9.146 -2.431 0.270 40 2HB HIS 6 2HB HIS 6 10.767 -1.760 0.414 41 HD1 HIS 6 HD1 HIS 6 11.849 -3.564 -1.114 42 HD2 HIS 6 HD2 HIS 6 9.888 -5.127 2.213 43 HE1 HIS 6 HE1 HIS 6 12.523 -6.003 -0.971 44 H ARG 7 H ARG 7 9.994 0.230 1.934 45 HA ARG 7 HA ARG 7 11.478 1.274 3.955 46 1HB ARG 7 1HB ARG 7 13.215 -0.312 2.207 47 2HB ARG 7 2HB ARG 7 13.741 1.367 2.335 48 1HG ARG 7 1HG ARG 7 13.990 1.243 4.671 49 2HG ARG 7 2HG ARG 7 12.979 -0.194 4.795 50 1HD ARG 7 1HD ARG 7 14.744 -1.560 4.480 51 2HD ARG 7 2HD ARG 7 15.266 -0.668 3.057 52 HE ARG 7 HE ARG 7 16.845 0.373 4.382 53 1HH1 ARG 7 1HH1 ARG 7 14.297 -0.888 6.425 54 2HH1 ARG 7 2HH1 ARG 7 15.101 -0.451 7.892 55 1HH2 ARG 7 1HH2 ARG 7 17.859 0.927 6.319 56 2HH2 ARG 7 2HH2 ARG 7 17.101 0.568 7.835 57 HA PRO 8 HA PRO 8 10.728 4.744 1.323 58 1HB PRO 8 1HB PRO 8 12.102 6.673 2.677 59 2HB PRO 8 2HB PRO 8 10.573 5.973 3.228 60 1HG PRO 8 1HG PRO 8 13.303 5.564 4.277 61 2HG PRO 8 2HG PRO 8 11.743 5.366 5.089 62 1HD PRO 8 1HD PRO 8 13.394 3.298 4.015 63 2HD PRO 8 2HD PRO 8 11.761 3.122 4.687 64 H ASP 9 H ASP 9 12.516 3.267 0.030 65 HA ASP 9 HA ASP 9 14.129 5.185 -1.364 66 1HB ASP 9 1HB ASP 9 15.408 4.212 0.829 67 2HB ASP 9 2HB ASP 9 15.863 3.000 -0.368 68 H LYS 10 H LYS 10 15.774 3.715 -2.824 69 HA LYS 10 HA LYS 10 15.894 2.262 -4.600 70 1HB LYS 10 1HB LYS 10 15.358 0.674 -2.497 71 2HB LYS 10 2HB LYS 10 13.897 0.389 -3.442 72 1HG LYS 10 1HG LYS 10 15.239 -1.192 -4.432 73 2HG LYS 10 2HG LYS 10 15.715 0.193 -5.416 74 1HD LYS 10 1HD LYS 10 17.775 0.365 -4.424 75 2HD LYS 10 2HD LYS 10 17.178 -0.167 -2.852 76 1HE LYS 10 1HE LYS 10 18.546 -1.953 -3.609 77 2HE LYS 10 2HE LYS 10 16.895 -2.485 -3.932 78 1HZ LYS 10 1HZ LYS 10 17.176 -1.575 -6.212 79 2HZ LYS 10 2HZ LYS 10 18.816 -1.318 -5.867 80 3HZ LYS 10 3HZ LYS 10 18.187 -2.896 -5.865 No H/Q in entry = 80 Start of MODEL 53 1 H1 LEU 1 H1 LEU 1 -3.034 -10.055 6.943 2 H2 LEU 1 H2 LEU 1 -2.921 -9.880 8.629 3 H3 LEU 1 H3 LEU 1 -4.358 -9.468 7.831 4 HA LEU 1 HA LEU 1 -3.502 -7.536 6.946 5 1HB LEU 1 1HB LEU 1 -2.127 -7.998 9.611 6 2HB LEU 1 2HB LEU 1 -2.278 -6.424 8.829 7 HG LEU 1 HG LEU 1 -4.751 -8.067 9.217 8 1HD1 LEU 1 1HD1 LEU 1 -3.340 -7.957 11.392 9 2HD1 LEU 1 2HD1 LEU 1 -3.731 -6.237 11.388 10 3HD1 LEU 1 3HD1 LEU 1 -5.022 -7.435 11.476 11 1HD2 LEU 1 1HD2 LEU 1 -4.732 -5.907 7.957 12 2HD2 LEU 1 2HD2 LEU 1 -5.765 -5.850 9.384 13 3HD2 LEU 1 3HD2 LEU 1 -4.172 -5.094 9.419 14 H GLY 2 H GLY 2 -1.529 -6.149 6.587 15 1HA GLY 2 1HA GLY 2 0.552 -7.791 5.354 16 2HA GLY 2 2HA GLY 2 1.079 -6.672 6.608 17 H ALA 3 H ALA 3 0.384 -4.368 6.297 18 HA ALA 3 HA ALA 3 -0.453 -3.358 3.798 19 1HB ALA 3 1HB ALA 3 1.243 -1.994 5.904 20 2HB ALA 3 2HB ALA 3 0.372 -1.191 4.599 21 3HB ALA 3 3HB ALA 3 -0.520 -2.023 5.871 22 H SER 4 H SER 4 0.673 -2.535 2.055 23 HA SER 4 HA SER 4 3.113 -3.812 1.385 24 1HB SER 4 1HB SER 4 2.992 -1.757 -0.399 25 2HB SER 4 2HB SER 4 2.118 -3.274 -0.581 26 HG SER 4 HG SER 4 1.093 -0.890 -0.411 27 H TRP 5 H TRP 5 5.128 -3.291 1.771 28 HA TRP 5 HA TRP 5 6.156 -0.690 1.855 29 1HB TRP 5 1HB TRP 5 4.776 -1.144 4.153 30 2HB TRP 5 2HB TRP 5 6.382 -1.712 4.619 31 HD1 TRP 5 HD1 TRP 5 4.866 1.288 2.763 32 HE1 TRP 5 HE1 TRP 5 6.198 3.414 3.433 33 HE3 TRP 5 HE3 TRP 5 8.353 -0.810 5.806 34 HZ2 TRP 5 HZ2 TRP 5 8.476 4.097 5.060 35 HZ3 TRP 5 HZ3 TRP 5 10.086 0.572 6.905 36 HH2 TRP 5 HH2 TRP 5 10.155 3.022 6.535 37 H HIS 6 H HIS 6 8.322 -0.617 1.970 38 HA HIS 6 HA HIS 6 9.805 -3.088 2.576 39 1HB HIS 6 1HB HIS 6 9.589 -1.718 -0.017 40 2HB HIS 6 2HB HIS 6 11.252 -1.949 0.510 41 HD1 HIS 6 HD1 HIS 6 11.257 -3.698 -1.590 42 HD2 HIS 6 HD2 HIS 6 9.019 -4.816 1.745 43 HE1 HIS 6 HE1 HIS 6 10.843 -6.187 -1.806 44 H ARG 7 H ARG 7 10.039 0.334 1.722 45 HA ARG 7 HA ARG 7 11.073 1.470 3.934 46 1HB ARG 7 1HB ARG 7 13.152 -0.224 2.708 47 2HB ARG 7 2HB ARG 7 13.658 1.446 2.970 48 1HG ARG 7 1HG ARG 7 13.413 1.309 5.271 49 2HG ARG 7 2HG ARG 7 12.205 0.028 5.171 50 1HD ARG 7 1HD ARG 7 14.028 -1.210 5.866 51 2HD ARG 7 2HD ARG 7 14.227 -1.333 4.122 52 HE ARG 7 HE ARG 7 15.590 0.949 5.226 53 1HH1 ARG 7 1HH1 ARG 7 15.807 -2.503 4.678 54 2HH1 ARG 7 2HH1 ARG 7 17.536 -2.508 4.684 55 1HH2 ARG 7 1HH2 ARG 7 17.844 0.895 5.226 56 2HH2 ARG 7 2HH2 ARG 7 18.682 -0.603 4.991 57 HA PRO 8 HA PRO 8 11.096 4.753 0.968 58 1HB PRO 8 1HB PRO 8 12.095 6.767 2.513 59 2HB PRO 8 2HB PRO 8 10.460 6.106 2.679 60 1HG PRO 8 1HG PRO 8 12.803 5.766 4.444 61 2HG PRO 8 2HG PRO 8 11.081 5.624 4.821 62 1HD PRO 8 1HD PRO 8 12.922 3.487 4.362 63 2HD PRO 8 2HD PRO 8 11.165 3.357 4.584 64 H ASP 9 H ASP 9 13.150 3.183 0.320 65 HA ASP 9 HA ASP 9 15.302 5.088 -0.312 66 1HB ASP 9 1HB ASP 9 15.783 3.384 1.670 67 2HB ASP 9 2HB ASP 9 16.088 2.279 0.329 68 H LYS 10 H LYS 10 16.333 4.718 -2.275 69 HA LYS 10 HA LYS 10 14.805 3.477 -4.299 70 1HB LYS 10 1HB LYS 10 16.869 3.832 -5.701 71 2HB LYS 10 2HB LYS 10 16.263 5.282 -4.907 72 1HG LYS 10 1HG LYS 10 18.124 3.886 -3.169 73 2HG LYS 10 2HG LYS 10 18.871 4.205 -4.733 74 1HD LYS 10 1HD LYS 10 17.309 6.434 -3.528 75 2HD LYS 10 2HD LYS 10 18.838 6.028 -2.748 76 1HE LYS 10 1HE LYS 10 19.658 5.992 -5.309 77 2HE LYS 10 2HE LYS 10 18.332 7.146 -5.462 78 1HZ LYS 10 1HZ LYS 10 20.521 7.341 -3.464 79 2HZ LYS 10 2HZ LYS 10 20.463 8.207 -4.924 80 3HZ LYS 10 3HZ LYS 10 19.290 8.478 -3.726 No H/Q in entry = 80 Start of MODEL 54 1 H1 LEU 1 H1 LEU 1 1.434 7.480 1.914 2 H2 LEU 1 H2 LEU 1 0.221 8.396 1.155 3 H3 LEU 1 H3 LEU 1 0.219 8.213 2.843 4 HA LEU 1 HA LEU 1 -1.356 6.679 2.313 5 1HB LEU 1 1HB LEU 1 -1.222 5.301 0.232 6 2HB LEU 1 2HB LEU 1 -1.269 7.033 -0.096 7 HG LEU 1 HG LEU 1 1.408 6.685 0.094 8 1HD1 LEU 1 1HD1 LEU 1 0.629 4.104 0.289 9 2HD1 LEU 1 2HD1 LEU 1 0.734 4.246 -1.465 10 3HD1 LEU 1 3HD1 LEU 1 2.146 4.589 -0.467 11 1HD2 LEU 1 1HD2 LEU 1 -0.544 6.561 -2.164 12 2HD2 LEU 1 2HD2 LEU 1 0.713 7.752 -1.834 13 3HD2 LEU 1 3HD2 LEU 1 1.141 6.184 -2.521 14 H GLY 2 H GLY 2 -1.259 4.142 2.033 15 1HA GLY 2 1HA GLY 2 -0.556 2.416 3.523 16 2HA GLY 2 2HA GLY 2 0.985 3.248 3.718 17 H ALA 3 H ALA 3 -0.942 1.189 1.630 18 HA ALA 3 HA ALA 3 -0.370 -0.292 -0.035 19 1HB ALA 3 1HB ALA 3 0.180 1.355 -1.563 20 2HB ALA 3 2HB ALA 3 1.724 0.515 -1.428 21 3HB ALA 3 3HB ALA 3 1.459 2.019 -0.547 22 H SER 4 H SER 4 1.741 -1.467 -0.971 23 HA SER 4 HA SER 4 2.811 -2.955 1.179 24 1HB SER 4 1HB SER 4 3.987 -2.783 -1.599 25 2HB SER 4 2HB SER 4 4.119 -4.117 -0.458 26 HG SER 4 HG SER 4 2.225 -3.646 -2.275 27 H TRP 5 H TRP 5 4.571 -2.729 2.362 28 HA TRP 5 HA TRP 5 6.292 -0.408 1.791 29 1HB TRP 5 1HB TRP 5 4.924 -0.896 4.060 30 2HB TRP 5 2HB TRP 5 6.429 -1.736 4.440 31 HD1 TRP 5 HD1 TRP 5 5.307 1.684 3.057 32 HE1 TRP 5 HE1 TRP 5 6.968 3.478 3.904 33 HE3 TRP 5 HE3 TRP 5 8.585 -1.293 5.574 34 HZ2 TRP 5 HZ2 TRP 5 9.387 3.609 5.451 35 HZ3 TRP 5 HZ3 TRP 5 10.550 -0.325 6.722 36 HH2 TRP 5 HH2 TRP 5 10.958 2.122 6.667 37 H HIS 6 H HIS 6 8.517 -0.644 2.774 38 HA HIS 6 HA HIS 6 9.810 -3.123 3.029 39 1HB HIS 6 1HB HIS 6 9.219 -2.502 0.347 40 2HB HIS 6 2HB HIS 6 10.919 -2.087 0.548 41 HD1 HIS 6 HD1 HIS 6 11.849 -4.147 -0.699 42 HD2 HIS 6 HD2 HIS 6 9.324 -5.130 2.467 43 HE1 HIS 6 HE1 HIS 6 12.086 -6.645 -0.345 44 H ARG 7 H ARG 7 10.068 0.190 1.857 45 HA ARG 7 HA ARG 7 11.671 1.181 3.883 46 1HB ARG 7 1HB ARG 7 13.209 -0.331 1.899 47 2HB ARG 7 2HB ARG 7 13.759 1.338 2.052 48 1HG ARG 7 1HG ARG 7 14.373 1.084 4.267 49 2HG ARG 7 2HG ARG 7 13.197 -0.199 4.557 50 1HD ARG 7 1HD ARG 7 15.053 -1.528 4.448 51 2HD ARG 7 2HD ARG 7 14.752 -1.423 2.717 52 HE ARG 7 HE ARG 7 16.709 -0.208 2.524 53 1HH1 ARG 7 1HH1 ARG 7 15.595 -0.063 5.839 54 2HH1 ARG 7 2HH1 ARG 7 16.997 0.783 6.394 55 1HH2 ARG 7 1HH2 ARG 7 18.520 0.898 3.289 56 2HH2 ARG 7 2HH2 ARG 7 18.641 1.324 4.964 57 HA PRO 8 HA PRO 8 10.649 4.751 1.495 58 1HB PRO 8 1HB PRO 8 12.137 6.632 2.796 59 2HB PRO 8 2HB PRO 8 10.674 5.889 3.460 60 1HG PRO 8 1HG PRO 8 13.497 5.467 4.220 61 2HG PRO 8 2HG PRO 8 12.025 5.207 5.168 62 1HD PRO 8 1HD PRO 8 13.588 3.220 3.831 63 2HD PRO 8 2HD PRO 8 12.033 2.983 4.660 64 H ASP 9 H ASP 9 12.317 3.358 -0.038 65 HA ASP 9 HA ASP 9 14.543 5.133 -0.805 66 1HB ASP 9 1HB ASP 9 15.273 3.201 -2.219 67 2HB ASP 9 2HB ASP 9 15.217 2.826 -0.496 68 H LYS 10 H LYS 10 12.035 6.107 -1.369 69 HA LYS 10 HA LYS 10 10.797 7.017 -3.079 70 1HB LYS 10 1HB LYS 10 13.286 7.318 -3.920 71 2HB LYS 10 2HB LYS 10 12.796 6.113 -5.110 72 1HG LYS 10 1HG LYS 10 10.729 7.603 -5.502 73 2HG LYS 10 2HG LYS 10 11.619 8.851 -4.629 74 1HD LYS 10 1HD LYS 10 13.545 8.037 -6.350 75 2HD LYS 10 2HD LYS 10 12.112 7.712 -7.327 76 1HE LYS 10 1HE LYS 10 12.159 10.322 -5.908 77 2HE LYS 10 2HE LYS 10 13.306 10.138 -7.235 78 1HZ LYS 10 1HZ LYS 10 11.440 9.393 -8.635 79 2HZ LYS 10 2HZ LYS 10 10.368 9.730 -7.361 80 3HZ LYS 10 3HZ LYS 10 11.249 10.987 -8.082 No H/Q in entry = 80 Start of MODEL 55 1 H1 LEU 1 H1 LEU 1 -7.030 -3.994 -0.620 2 H2 LEU 1 H2 LEU 1 -8.128 -4.507 0.566 3 H3 LEU 1 H3 LEU 1 -8.426 -3.078 -0.305 4 HA LEU 1 HA LEU 1 -6.762 -1.897 0.778 5 1HB LEU 1 1HB LEU 1 -8.023 -3.822 2.756 6 2HB LEU 1 2HB LEU 1 -7.200 -2.325 3.201 7 HG LEU 1 HG LEU 1 -8.900 -1.353 1.343 8 1HD1 LEU 1 1HD1 LEU 1 -9.876 -3.649 1.015 9 2HD1 LEU 1 2HD1 LEU 1 -10.433 -3.598 2.687 10 3HD1 LEU 1 3HD1 LEU 1 -11.061 -2.442 1.513 11 1HD2 LEU 1 1HD2 LEU 1 -9.451 -1.903 4.274 12 2HD2 LEU 1 2HD2 LEU 1 -8.708 -0.459 3.585 13 3HD2 LEU 1 3HD2 LEU 1 -10.412 -0.800 3.288 14 H GLY 2 H GLY 2 -4.744 -2.597 -0.074 15 1HA GLY 2 1HA GLY 2 -3.121 -4.599 0.078 16 2HA GLY 2 2HA GLY 2 -3.220 -4.287 1.808 17 H ALA 3 H ALA 3 -1.691 -3.019 2.621 18 HA ALA 3 HA ALA 3 -0.417 -1.011 0.858 19 1HB ALA 3 1HB ALA 3 -0.199 -0.948 3.851 20 2HB ALA 3 2HB ALA 3 -0.090 0.382 2.698 21 3HB ALA 3 3HB ALA 3 -1.656 -0.339 3.067 22 H SER 4 H SER 4 1.184 -2.305 -0.016 23 HA SER 4 HA SER 4 2.876 -3.933 1.668 24 1HB SER 4 1HB SER 4 3.337 -3.155 -1.215 25 2HB SER 4 2HB SER 4 4.054 -4.509 -0.347 26 HG SER 4 HG SER 4 1.278 -4.133 -0.842 27 H TRP 5 H TRP 5 4.757 -3.426 2.540 28 HA TRP 5 HA TRP 5 5.914 -0.788 1.897 29 1HB TRP 5 1HB TRP 5 4.861 -1.446 4.297 30 2HB TRP 5 2HB TRP 5 6.517 -2.009 4.532 31 HD1 TRP 5 HD1 TRP 5 4.735 1.118 3.160 32 HE1 TRP 5 HE1 TRP 5 6.122 3.198 3.845 33 HE3 TRP 5 HE3 TRP 5 8.603 -1.173 5.534 34 HZ2 TRP 5 HZ2 TRP 5 8.578 3.785 5.228 35 HZ3 TRP 5 HZ3 TRP 5 10.448 0.145 6.528 36 HH2 TRP 5 HH2 TRP 5 10.440 2.620 6.379 37 H HIS 6 H HIS 6 8.232 -0.638 2.616 38 HA HIS 6 HA HIS 6 9.828 -3.035 2.572 39 1HB HIS 6 1HB HIS 6 9.181 -1.817 0.079 40 2HB HIS 6 2HB HIS 6 10.865 -1.425 0.417 41 HD1 HIS 6 HD1 HIS 6 11.854 -3.093 -1.282 42 HD2 HIS 6 HD2 HIS 6 9.347 -4.889 1.523 43 HE1 HIS 6 HE1 HIS 6 12.180 -5.593 -1.529 44 H ARG 7 H ARG 7 10.178 0.361 1.602 45 HA ARG 7 HA ARG 7 11.225 1.458 3.891 46 1HB ARG 7 1HB ARG 7 13.218 -0.226 2.517 47 2HB ARG 7 2HB ARG 7 13.761 1.423 2.834 48 1HG ARG 7 1HG ARG 7 13.764 1.138 5.099 49 2HG ARG 7 2HG ARG 7 12.347 0.089 5.072 50 1HD ARG 7 1HD ARG 7 14.408 -1.133 5.738 51 2HD ARG 7 2HD ARG 7 13.693 -1.777 4.264 52 HE ARG 7 HE ARG 7 15.686 0.214 3.710 53 1HH1 ARG 7 1HH1 ARG 7 15.218 -3.147 4.567 54 2HH1 ARG 7 2HH1 ARG 7 16.717 -3.652 3.864 55 1HH2 ARG 7 1HH2 ARG 7 17.631 -0.487 2.808 56 2HH2 ARG 7 2HH2 ARG 7 18.072 -2.161 2.878 57 HA PRO 8 HA PRO 8 11.156 4.812 1.002 58 1HB PRO 8 1HB PRO 8 12.148 6.791 2.596 59 2HB PRO 8 2HB PRO 8 10.522 6.109 2.758 60 1HG PRO 8 1HG PRO 8 12.881 5.748 4.495 61 2HG PRO 8 2HG PRO 8 11.163 5.567 4.877 62 1HD PRO 8 1HD PRO 8 13.038 3.477 4.334 63 2HD PRO 8 2HD PRO 8 11.290 3.310 4.580 64 H ASP 9 H ASP 9 13.214 3.287 0.280 65 HA ASP 9 HA ASP 9 15.249 3.277 -0.795 66 1HB ASP 9 1HB ASP 9 14.113 5.465 -1.691 67 2HB ASP 9 2HB ASP 9 15.327 6.272 -0.697 68 H LYS 10 H LYS 10 15.284 3.051 2.000 69 HA LYS 10 HA LYS 10 17.710 4.565 2.755 70 1HB LYS 10 1HB LYS 10 15.661 3.200 4.519 71 2HB LYS 10 2HB LYS 10 17.096 4.053 5.090 72 1HG LYS 10 1HG LYS 10 15.187 5.465 3.252 73 2HG LYS 10 2HG LYS 10 14.788 5.319 4.964 74 1HD LYS 10 1HD LYS 10 16.536 6.667 5.635 75 2HD LYS 10 2HD LYS 10 17.547 6.217 4.261 76 1HE LYS 10 1HE LYS 10 16.821 8.529 3.992 77 2HE LYS 10 2HE LYS 10 16.037 7.530 2.769 78 1HZ LYS 10 1HZ LYS 10 14.705 7.982 5.351 79 2HZ LYS 10 2HZ LYS 10 14.645 9.190 4.158 80 3HZ LYS 10 3HZ LYS 10 14.022 7.643 3.835 No H/Q in entry = 80
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