NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type |
513520 | 2lda | 17657 | cing | 1-original | 2 | MR format | nomenclature mapping |
Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 H1 ACE 0 H1 ACE 0 6.859 5.976 4.915 2 H2 ACE 0 H2 ACE 0 7.377 4.812 3.696 3 H3 ACE 0 H3 ACE 0 6.437 4.272 5.087 4 H HIS 1 HN HIS 1 6.342 6.360 2.206 5 HA HIS 1 HA HIS 1 3.489 6.698 2.165 6 HB2 HIS 1 HB2 HIS 1 5.227 8.333 1.259 7 HB3 HIS 1 HB1 HIS 1 5.414 7.250 -0.109 8 HD1 HIS 1 HD1 HIS 1 2.425 8.898 1.602 9 HD2 HIS 1 HD2 HIS 1 3.946 8.136 -2.189 10 HE1 HIS 1 HE1 HIS 1 0.771 9.908 -0.002 11 HE2 HIS 1 HE2 HIS 1 1.736 9.475 -2.289 12 H LYS 2 HN LYS 2 5.787 4.444 0.729 13 HA LYS 2 HA LYS 2 4.125 3.368 -1.317 14 HB2 LYS 2 HB2 LYS 2 6.636 2.296 -0.045 15 HB3 LYS 2 HB1 LYS 2 5.772 1.446 -1.308 16 HG2 LYS 2 HG2 LYS 2 6.077 3.395 -2.789 17 HG3 LYS 2 HG1 LYS 2 7.052 4.158 -1.534 18 HD2 LYS 2 HD2 LYS 2 8.595 2.240 -1.596 19 HD3 LYS 2 HD1 LYS 2 7.638 1.536 -2.900 20 HE2 LYS 2 HE2 LYS 2 9.070 4.193 -3.001 21 HE3 LYS 2 HE1 LYS 2 9.630 2.696 -3.744 22 HZ1 LYS 2 HZ1 LYS 2 8.431 3.188 -5.523 23 HZ2 LYS 2 HZ2 LYS 2 7.860 4.603 -4.793 24 HZ3 LYS 2 HZ3 LYS 2 7.011 3.153 -4.603 25 HN MK8 3 HN MK8 3 5.018 2.052 1.930 26 HB MK8 3 HB11 MK8 3 3.824 1.727 4.174 27 HBA MK8 3 HB12 MK8 3 5.102 0.570 3.922 28 HD MK8 3 HD11 MK8 3 1.479 0.451 4.531 29 HDA MK8 3 HD12 MK8 3 2.124 1.088 6.022 30 HE MK8 3 HE1 MK8 3 1.311 -0.817 7.320 31 HG MK8 3 HG11 MK8 3 4.077 -0.201 5.862 32 HGA MK8 3 HG12 MK8 3 3.375 -1.232 4.619 33 HB1 MK8 3 HB21 MK8 3 4.427 -0.664 0.771 34 HB1A MK8 3 HB22 MK8 3 3.417 -1.582 1.888 35 HB1B MK8 3 HB23 MK8 3 5.035 -1.079 2.375 36 H LEU 4 HN LEU 4 2.159 2.671 2.081 37 HA LEU 4 HA LEU 4 -0.443 1.787 2.798 38 HB2 LEU 4 HB2 LEU 4 0.588 4.240 2.651 39 HB3 LEU 4 HB1 LEU 4 -0.087 4.196 1.048 40 HG LEU 4 HG LEU 4 -1.543 5.443 2.518 41 HD11 LEU 4 HD11 LEU 4 -3.658 4.551 2.107 42 HD12 LEU 4 HD12 LEU 4 -3.066 2.890 2.147 43 HD13 LEU 4 HD13 LEU 4 -2.640 3.944 0.800 44 HD21 LEU 4 HD21 LEU 4 -2.449 3.275 4.254 45 HD22 LEU 4 HD22 LEU 4 -2.125 4.972 4.610 46 HD23 LEU 4 HD23 LEU 4 -0.795 3.815 4.550 47 H HIS 5 HN HIS 5 0.983 2.604 -0.411 48 HA HIS 5 HA HIS 5 -1.147 2.054 -2.105 49 HB2 HIS 5 HB2 HIS 5 1.821 1.723 -2.497 50 HB3 HIS 5 HB1 HIS 5 0.660 1.464 -3.796 51 HD1 HIS 5 HD1 HIS 5 1.259 4.237 -1.250 52 HD2 HIS 5 HD2 HIS 5 0.435 3.709 -5.291 53 HE1 HIS 5 HE1 HIS 5 1.153 6.554 -2.226 54 HE2 HIS 5 HE2 HIS 5 0.710 6.206 -4.681 55 H GLN 6 HN GLN 6 1.048 -0.111 -0.465 56 HA GLN 6 HA GLN 6 0.536 -2.505 -1.890 57 HB2 GLN 6 HB2 GLN 6 1.929 -1.876 0.660 58 HB3 GLN 6 HB1 GLN 6 1.490 -3.539 0.341 59 HG2 GLN 6 HG2 GLN 6 3.117 -1.860 -1.557 60 HG3 GLN 6 HG1 GLN 6 3.814 -2.896 -0.321 61 HE21 GLN 6 HE21 GLN 6 4.515 -4.738 -1.110 62 HE22 GLN 6 HE22 GLN 6 3.804 -5.629 -2.404 63 HN MK8 7 HN MK8 7 -0.533 -1.754 1.556 64 HB MK8 7 HB11 MK8 7 -2.859 -2.932 3.918 65 HBA MK8 7 HB12 MK8 7 -3.475 -1.591 2.996 66 HD MK8 7 HD11 MK8 7 0.551 -1.602 3.651 67 HDA MK8 7 HD12 MK8 7 -0.373 -2.993 4.157 68 HE MK8 7 HE1 MK8 7 -0.291 -2.314 6.515 69 HG MK8 7 HG11 MK8 7 -2.004 -0.771 4.663 70 HGA MK8 7 HG12 MK8 7 -1.272 -0.502 3.100 71 HB1 MK8 7 HB21 MK8 7 -2.323 -5.106 1.613 72 HB1A MK8 7 HB22 MK8 7 -2.233 -4.564 3.289 73 HB1B MK8 7 HB23 MK8 7 -0.804 -4.485 2.259 74 H LEU 8 HN LEU 8 -2.823 -1.400 -0.099 75 HA LEU 8 HA LEU 8 -5.616 -1.570 -0.332 76 HB2 LEU 8 HB2 LEU 8 -3.785 0.149 -1.291 77 HB3 LEU 8 HB1 LEU 8 -4.027 -0.792 -2.735 78 HG LEU 8 HG LEU 8 -5.293 1.243 -2.879 79 HD11 LEU 8 HD11 LEU 8 -6.900 0.252 -4.001 80 HD12 LEU 8 HD12 LEU 8 -7.772 -0.046 -2.498 81 HD13 LEU 8 HD13 LEU 8 -6.632 -1.245 -3.107 82 HD21 LEU 8 HD21 LEU 8 -7.264 0.890 -0.806 83 HD22 LEU 8 HD22 LEU 8 -6.286 2.296 -1.224 84 HD23 LEU 8 HD23 LEU 8 -5.635 1.057 -0.151 85 H GLN 9 HN GLN 9 -3.053 -3.238 -2.189 86 HA GLN 9 HA GLN 9 -4.876 -4.511 -4.022 87 HB2 GLN 9 HB2 GLN 9 -1.900 -4.783 -3.613 88 HB3 GLN 9 HB1 GLN 9 -2.784 -5.747 -4.780 89 HG2 GLN 9 HG2 GLN 9 -2.727 -2.737 -4.786 90 HG3 GLN 9 HG1 GLN 9 -1.622 -3.748 -5.710 91 HE21 GLN 9 HE21 GLN 9 -2.165 -3.770 -7.768 92 HE22 GLN 9 HE22 GLN 9 -3.771 -3.838 -8.405 93 H ASP 10 HN ASP 10 -3.030 -5.554 -1.166 94 HA ASP 10 HA ASP 10 -3.576 -8.342 -1.362 95 HB2 ASP 10 HB2 ASP 10 -1.661 -7.476 -0.072 96 HB3 ASP 10 HB1 ASP 10 -2.758 -6.696 1.056 97 H SER 11 HN SER 11 -5.097 -5.655 0.386 98 HA SER 11 HA SER 11 -7.165 -7.267 1.620 99 HB2 SER 11 HB2 SER 11 -6.956 -4.238 1.547 100 HB3 SER 11 HB1 SER 11 -7.845 -5.220 2.715 101 HG SER 11 HG SER 11 -5.984 -5.819 3.653 102 HN1 NH2 12 HN1 NH2 12 -6.804 -6.577 -1.457 103 HN2 NH2 12 HN2 NH2 12 -8.431 -6.257 -1.945 Start of MODEL 2 1 H1 ACE 0 H1 ACE 0 6.367 4.527 4.575 2 H2 ACE 0 H2 ACE 0 6.111 6.206 5.052 3 H3 ACE 0 H3 ACE 0 7.034 5.834 3.596 4 H HIS 1 HN HIS 1 5.858 6.708 1.996 5 HA HIS 1 HA HIS 1 2.992 6.647 1.858 6 HB2 HIS 1 HB2 HIS 1 4.562 8.462 0.947 7 HB3 HIS 1 HB1 HIS 1 4.863 7.378 -0.402 8 HD1 HIS 1 HD1 HIS 1 1.741 8.763 1.305 9 HD2 HIS 1 HD2 HIS 1 3.267 8.004 -2.485 10 HE1 HIS 1 HE1 HIS 1 -0.032 9.540 -0.302 11 HE2 HIS 1 HE2 HIS 1 0.881 8.994 -2.586 12 H LYS 2 HN LYS 2 5.609 4.654 0.672 13 HA LYS 2 HA LYS 2 4.255 3.304 -1.439 14 HB2 LYS 2 HB2 LYS 2 6.781 2.623 0.057 15 HB3 LYS 2 HB1 LYS 2 6.140 1.617 -1.223 16 HG2 LYS 2 HG2 LYS 2 6.313 3.536 -2.777 17 HG3 LYS 2 HG1 LYS 2 7.075 4.469 -1.488 18 HD2 LYS 2 HD2 LYS 2 8.867 2.796 -1.347 19 HD3 LYS 2 HD1 LYS 2 8.110 1.885 -2.652 20 HE2 LYS 2 HE2 LYS 2 9.195 4.697 -2.858 21 HE3 LYS 2 HE1 LYS 2 9.982 3.241 -3.461 22 HZ1 LYS 2 HZ1 LYS 2 8.939 4.101 -5.319 23 HZ2 LYS 2 HZ2 LYS 2 7.553 4.574 -4.471 24 HZ3 LYS 2 HZ3 LYS 2 7.830 2.936 -4.793 25 HN MK8 3 HN MK8 3 4.902 2.308 1.982 26 HB MK8 3 HB11 MK8 3 3.429 1.903 4.092 27 HBA MK8 3 HB12 MK8 3 4.923 1.009 4.072 28 HD MK8 3 HD11 MK8 3 1.361 -0.499 4.314 29 HDA MK8 3 HD12 MK8 3 1.461 0.994 5.215 30 HE MK8 3 HE1 MK8 3 1.798 -0.758 7.319 31 HG MK8 3 HG11 MK8 3 3.765 0.222 5.965 32 HGA MK8 3 HG12 MK8 3 3.601 -1.052 4.768 33 HB1 MK8 3 HB21 MK8 3 3.876 -1.284 1.291 34 HB1A MK8 3 HB22 MK8 3 4.682 -1.253 2.858 35 HB1B MK8 3 HB23 MK8 3 5.385 -0.390 1.491 36 H LEU 4 HN LEU 4 1.874 2.440 2.716 37 HA LEU 4 HA LEU 4 -0.537 1.112 2.915 38 HB2 LEU 4 HB2 LEU 4 -0.074 3.530 3.498 39 HB3 LEU 4 HB1 LEU 4 -0.312 3.902 1.803 40 HG LEU 4 HG LEU 4 -2.652 2.795 2.124 41 HD11 LEU 4 HD11 LEU 4 -1.718 3.039 4.937 42 HD12 LEU 4 HD12 LEU 4 -2.779 1.843 4.194 43 HD13 LEU 4 HD13 LEU 4 -3.397 3.449 4.579 44 HD21 LEU 4 HD21 LEU 4 -2.419 5.110 1.621 45 HD22 LEU 4 HD22 LEU 4 -1.909 5.474 3.270 46 HD23 LEU 4 HD23 LEU 4 -3.565 4.956 2.952 47 H HIS 5 HN HIS 5 1.176 2.004 -0.007 48 HA HIS 5 HA HIS 5 -0.903 1.784 -1.908 49 HB2 HIS 5 HB2 HIS 5 1.612 2.618 -2.090 50 HB3 HIS 5 HB1 HIS 5 1.883 0.960 -2.609 51 HD1 HIS 5 HD1 HIS 5 0.023 0.268 -4.648 52 HD2 HIS 5 HD2 HIS 5 1.129 4.250 -4.174 53 HE1 HIS 5 HE1 HIS 5 -0.530 1.396 -6.832 54 HE2 HIS 5 HE2 HIS 5 0.033 3.818 -6.471 55 H GLN 6 HN GLN 6 1.371 -0.492 -0.497 56 HA GLN 6 HA GLN 6 0.678 -2.844 -1.926 57 HB2 GLN 6 HB2 GLN 6 2.104 -2.354 0.670 58 HB3 GLN 6 HB1 GLN 6 1.730 -3.984 0.149 59 HG2 GLN 6 HG2 GLN 6 3.236 -2.063 -1.590 60 HG3 GLN 6 HG1 GLN 6 4.034 -3.091 -0.407 61 HE21 GLN 6 HE21 GLN 6 4.902 -4.799 -1.326 62 HE22 GLN 6 HE22 GLN 6 4.235 -5.700 -2.638 63 HN MK8 7 HN MK8 7 -0.272 -1.874 1.427 64 HB MK8 7 HB11 MK8 7 -2.853 -2.489 3.843 65 HBA MK8 7 HB12 MK8 7 -2.624 -1.101 2.809 66 HD MK8 7 HD11 MK8 7 -1.754 -2.395 5.706 67 HDA MK8 7 HD12 MK8 7 -1.830 -0.665 5.569 68 HE MK8 7 HE1 MK8 7 -0.269 -1.788 7.497 69 HG MK8 7 HG11 MK8 7 -0.523 -0.673 3.575 70 HGA MK8 7 HG12 MK8 7 -0.128 -2.386 3.766 71 HB1 MK8 7 HB21 MK8 7 -2.736 -4.886 2.666 72 HB1A MK8 7 HB22 MK8 7 -1.141 -4.424 3.257 73 HB1B MK8 7 HB23 MK8 7 -1.330 -5.014 1.607 74 H LEU 8 HN LEU 8 -2.573 -1.183 0.154 75 HA LEU 8 HA LEU 8 -5.382 -1.293 -0.066 76 HB2 LEU 8 HB2 LEU 8 -3.877 0.645 -0.664 77 HB3 LEU 8 HB1 LEU 8 -3.491 -0.198 -2.148 78 HG LEU 8 HG LEU 8 -6.067 -0.143 -2.570 79 HD11 LEU 8 HD11 LEU 8 -5.819 1.543 -0.191 80 HD12 LEU 8 HD12 LEU 8 -7.238 0.765 -0.891 81 HD13 LEU 8 HD13 LEU 8 -6.673 2.308 -1.531 82 HD21 LEU 8 HD21 LEU 8 -5.159 2.594 -2.868 83 HD22 LEU 8 HD22 LEU 8 -5.548 1.388 -4.095 84 HD23 LEU 8 HD23 LEU 8 -3.942 1.419 -3.367 85 H GLN 9 HN GLN 9 -2.848 -3.028 -1.796 86 HA GLN 9 HA GLN 9 -4.541 -3.982 -3.928 87 HB2 GLN 9 HB2 GLN 9 -1.673 -4.235 -3.263 88 HB3 GLN 9 HB1 GLN 9 -2.374 -5.534 -4.221 89 HG2 GLN 9 HG2 GLN 9 -3.326 -3.594 -5.665 90 HG3 GLN 9 HG1 GLN 9 -2.061 -2.641 -4.892 91 HE21 GLN 9 HE21 GLN 9 -0.379 -2.438 -6.205 92 HE22 GLN 9 HE22 GLN 9 0.277 -3.672 -7.220 93 H ASP 10 HN ASP 10 -2.870 -5.667 -1.191 94 HA ASP 10 HA ASP 10 -3.928 -8.242 -1.739 95 HB2 ASP 10 HB2 ASP 10 -1.847 -7.845 -0.445 96 HB3 ASP 10 HB1 ASP 10 -2.808 -7.247 0.900 97 H SER 11 HN SER 11 -5.300 -5.549 0.038 98 HA SER 11 HA SER 11 -7.244 -7.081 1.541 99 HB2 SER 11 HB2 SER 11 -6.961 -4.077 1.197 100 HB3 SER 11 HB1 SER 11 -7.951 -4.893 2.406 101 HG SER 11 HG SER 11 -6.237 -5.122 3.586 102 HN1 NH2 12 HN1 NH2 12 -7.478 -7.440 -1.306 103 HN2 NH2 12 HN2 NH2 12 -9.035 -6.891 -1.782 Start of MODEL 3 1 H1 ACE 0 H1 ACE 0 6.123 5.529 5.195 2 H2 ACE 0 H2 ACE 0 7.014 6.181 3.820 3 H3 ACE 0 H3 ACE 0 6.820 4.437 3.998 4 H HIS 1 HN HIS 1 6.009 6.531 1.904 5 HA HIS 1 HA HIS 1 3.140 6.567 1.812 6 HB2 HIS 1 HB2 HIS 1 4.775 8.304 0.839 7 HB3 HIS 1 HB1 HIS 1 4.977 7.192 -0.504 8 HD1 HIS 1 HD1 HIS 1 2.332 6.405 -1.395 9 HD2 HIS 1 HD2 HIS 1 2.993 10.207 0.150 10 HE1 HIS 1 HE1 HIS 1 0.461 7.830 -2.286 11 HE2 HIS 1 HE2 HIS 1 0.948 10.147 -1.428 12 H LYS 2 HN LYS 2 5.675 4.510 0.506 13 HA LYS 2 HA LYS 2 4.147 3.164 -1.493 14 HB2 LYS 2 HB2 LYS 2 6.747 2.378 -0.164 15 HB3 LYS 2 HB1 LYS 2 5.999 1.464 -1.456 16 HG2 LYS 2 HG2 LYS 2 6.183 3.419 -2.936 17 HG3 LYS 2 HG1 LYS 2 7.000 4.301 -1.648 18 HD2 LYS 2 HD2 LYS 2 8.746 2.534 -1.613 19 HD3 LYS 2 HD1 LYS 2 7.958 1.782 -2.999 20 HE2 LYS 2 HE2 LYS 2 9.851 3.134 -3.711 21 HE3 LYS 2 HE1 LYS 2 8.346 3.814 -4.321 22 HZ1 LYS 2 HZ1 LYS 2 10.237 4.905 -2.410 23 HZ2 LYS 2 HZ2 LYS 2 8.607 5.143 -2.026 24 HZ3 LYS 2 HZ3 LYS 2 9.218 5.702 -3.500 25 HN MK8 3 HN MK8 3 4.893 2.444 1.907 26 HB MK8 3 HB11 MK8 3 3.936 2.367 3.959 27 HBA MK8 3 HB12 MK8 3 5.125 1.099 4.065 28 HD MK8 3 HD11 MK8 3 1.612 1.623 4.430 29 HDA MK8 3 HD12 MK8 3 2.240 2.358 5.880 30 HE MK8 3 HE1 MK8 3 0.951 0.887 7.331 31 HG MK8 3 HG11 MK8 3 3.989 0.857 6.048 32 HGA MK8 3 HG12 MK8 3 3.183 -0.349 5.035 33 HB1 MK8 3 HB21 MK8 3 5.035 -0.772 3.117 34 HB1A MK8 3 HB22 MK8 3 5.028 -0.478 1.379 35 HB1B MK8 3 HB23 MK8 3 3.687 -1.341 2.130 36 H LEU 4 HN LEU 4 1.979 2.728 2.588 37 HA LEU 4 HA LEU 4 -0.494 1.544 3.047 38 HB2 LEU 4 HB2 LEU 4 0.139 4.003 3.266 39 HB3 LEU 4 HB1 LEU 4 -0.156 4.135 1.547 40 HG LEU 4 HG LEU 4 -2.538 3.239 2.103 41 HD11 LEU 4 HD11 LEU 4 -3.341 3.284 4.227 42 HD12 LEU 4 HD12 LEU 4 -2.220 4.542 4.744 43 HD13 LEU 4 HD13 LEU 4 -1.665 2.875 4.595 44 HD21 LEU 4 HD21 LEU 4 -3.111 5.331 1.669 45 HD22 LEU 4 HD22 LEU 4 -1.419 5.782 1.879 46 HD23 LEU 4 HD23 LEU 4 -2.531 5.870 3.245 47 H HIS 5 HN HIS 5 1.153 2.170 0.003 48 HA HIS 5 HA HIS 5 -0.969 1.789 -1.806 49 HB2 HIS 5 HB2 HIS 5 1.333 2.817 -2.230 50 HB3 HIS 5 HB1 HIS 5 1.924 1.171 -2.392 51 HD1 HIS 5 HD1 HIS 5 0.458 -0.246 -4.331 52 HD2 HIS 5 HD2 HIS 5 0.602 3.902 -4.586 53 HE1 HIS 5 HE1 HIS 5 -0.120 0.309 -6.716 54 HE2 HIS 5 HE2 HIS 5 0.094 2.809 -6.870 55 H GLN 6 HN GLN 6 1.405 -0.474 -0.439 56 HA GLN 6 HA GLN 6 0.683 -2.759 -1.925 57 HB2 GLN 6 HB2 GLN 6 2.473 -2.231 0.347 58 HB3 GLN 6 HB1 GLN 6 1.797 -3.847 0.319 59 HG2 GLN 6 HG2 GLN 6 2.605 -3.508 -2.273 60 HG3 GLN 6 HG1 GLN 6 3.834 -2.625 -1.374 61 HE21 GLN 6 HE21 GLN 6 5.560 -3.856 -1.176 62 HE22 GLN 6 HE22 GLN 6 5.570 -5.523 -0.727 63 HN MK8 7 HN MK8 7 -0.345 -1.752 1.413 64 HB MK8 7 HB11 MK8 7 -2.916 -2.566 3.835 65 HBA MK8 7 HB12 MK8 7 -2.466 -1.147 2.929 66 HD MK8 7 HD11 MK8 7 -1.315 0.140 4.007 67 HDA MK8 7 HD12 MK8 7 0.368 -0.270 3.728 68 HE MK8 7 HE1 MK8 7 -0.806 -0.431 6.573 69 HG MK8 7 HG11 MK8 7 -0.052 -2.468 3.719 70 HGA MK8 7 HG12 MK8 7 -1.116 -2.352 5.117 71 HB1 MK8 7 HB21 MK8 7 -2.624 -5.124 1.918 72 HB1A MK8 7 HB22 MK8 7 -1.791 -4.632 3.392 73 HB1B MK8 7 HB23 MK8 7 -0.873 -4.895 1.910 74 H LEU 8 HN LEU 8 -2.478 -1.287 0.074 75 HA LEU 8 HA LEU 8 -5.291 -1.206 -0.007 76 HB2 LEU 8 HB2 LEU 8 -3.701 0.599 -0.783 77 HB3 LEU 8 HB1 LEU 8 -3.468 -0.333 -2.245 78 HG LEU 8 HG LEU 8 -6.043 -0.127 -2.538 79 HD11 LEU 8 HD11 LEU 8 -6.858 0.772 -0.554 80 HD12 LEU 8 HD12 LEU 8 -6.790 2.172 -1.624 81 HD13 LEU 8 HD13 LEU 8 -5.532 1.927 -0.413 82 HD21 LEU 8 HD21 LEU 8 -4.025 1.107 -3.688 83 HD22 LEU 8 HD22 LEU 8 -4.710 2.504 -2.858 84 HD23 LEU 8 HD23 LEU 8 -5.695 1.584 -3.995 85 H GLN 9 HN GLN 9 -2.973 -2.989 -2.039 86 HA GLN 9 HA GLN 9 -4.962 -4.024 -3.855 87 HB2 GLN 9 HB2 GLN 9 -2.012 -4.575 -3.550 88 HB3 GLN 9 HB1 GLN 9 -3.013 -5.400 -4.730 89 HG2 GLN 9 HG2 GLN 9 -2.712 -2.411 -4.609 90 HG3 GLN 9 HG1 GLN 9 -1.687 -3.459 -5.583 91 HE21 GLN 9 HE21 GLN 9 -2.253 -3.550 -7.625 92 HE22 GLN 9 HE22 GLN 9 -3.857 -3.403 -8.255 93 H ASP 10 HN ASP 10 -3.033 -5.399 -1.179 94 HA ASP 10 HA ASP 10 -3.844 -8.099 -1.496 95 HB2 ASP 10 HB2 ASP 10 -1.765 -7.434 -0.325 96 HB3 ASP 10 HB1 ASP 10 -2.726 -6.755 0.980 97 H SER 11 HN SER 11 -5.665 -5.495 -0.599 98 HA SER 11 HA SER 11 -7.321 -6.706 1.449 99 HB2 SER 11 HB2 SER 11 -7.124 -4.409 1.777 100 HB3 SER 11 HB1 SER 11 -7.274 -4.027 0.067 101 HG SER 11 HG SER 11 -9.366 -5.011 1.732 102 HN1 NH2 12 HN1 NH2 12 -7.710 -5.811 -1.972 103 HN2 NH2 12 HN2 NH2 12 -9.081 -6.822 -2.255 Start of MODEL 4 1 H1 ACE 0 H1 ACE 0 6.174 6.121 4.986 2 H2 ACE 0 H2 ACE 0 7.116 6.176 3.497 3 H3 ACE 0 H3 ACE 0 6.661 4.622 4.196 4 H HIS 1 HN HIS 1 5.990 6.725 1.765 5 HA HIS 1 HA HIS 1 3.122 6.687 1.662 6 HB2 HIS 1 HB2 HIS 1 4.713 8.427 0.635 7 HB3 HIS 1 HB1 HIS 1 4.953 7.273 -0.667 8 HD1 HIS 1 HD1 HIS 1 2.367 6.385 -1.574 9 HD2 HIS 1 HD2 HIS 1 2.846 10.239 -0.091 10 HE1 HIS 1 HE1 HIS 1 0.437 7.707 -2.496 11 HE2 HIS 1 HE2 HIS 1 0.680 9.999 -1.481 12 H LYS 2 HN LYS 2 5.687 4.576 0.579 13 HA LYS 2 HA LYS 2 4.305 3.157 -1.469 14 HB2 LYS 2 HB2 LYS 2 6.820 2.537 0.060 15 HB3 LYS 2 HB1 LYS 2 6.147 1.416 -1.103 16 HG2 LYS 2 HG2 LYS 2 6.318 3.163 -2.843 17 HG3 LYS 2 HG1 LYS 2 7.104 4.217 -1.668 18 HD2 LYS 2 HD2 LYS 2 8.870 2.506 -1.372 19 HD3 LYS 2 HD1 LYS 2 8.107 1.542 -2.636 20 HE2 LYS 2 HE2 LYS 2 8.454 3.401 -4.225 21 HE3 LYS 2 HE1 LYS 2 9.269 4.314 -2.955 22 HZ1 LYS 2 HZ1 LYS 2 10.179 1.910 -4.386 23 HZ2 LYS 2 HZ2 LYS 2 10.766 2.229 -2.832 24 HZ3 LYS 2 HZ3 LYS 2 11.010 3.351 -4.075 25 HN MK8 3 HN MK8 3 4.946 2.284 1.993 26 HB MK8 3 HB11 MK8 3 3.416 2.045 4.115 27 HBA MK8 3 HB12 MK8 3 4.884 1.111 4.161 28 HD MK8 3 HD11 MK8 3 1.285 -0.323 4.437 29 HDA MK8 3 HD12 MK8 3 1.394 1.232 5.223 30 HE MK8 3 HE1 MK8 3 1.651 -0.367 7.464 31 HG MK8 3 HG11 MK8 3 3.678 0.458 6.074 32 HGA MK8 3 HG12 MK8 3 3.505 -0.874 4.945 33 HB1 MK8 3 HB21 MK8 3 5.168 -0.812 2.903 34 HB1A MK8 3 HB22 MK8 3 4.904 -0.557 1.179 35 HB1B MK8 3 HB23 MK8 3 3.741 -1.492 2.117 36 H LEU 4 HN LEU 4 1.881 2.539 2.675 37 HA LEU 4 HA LEU 4 -0.560 1.296 2.940 38 HB2 LEU 4 HB2 LEU 4 -0.063 3.741 3.319 39 HB3 LEU 4 HB1 LEU 4 -0.238 3.974 1.593 40 HG LEU 4 HG LEU 4 -2.620 2.964 1.932 41 HD11 LEU 4 HD11 LEU 4 -2.297 2.214 4.254 42 HD12 LEU 4 HD12 LEU 4 -3.628 3.361 4.105 43 HD13 LEU 4 HD13 LEU 4 -2.076 3.891 4.755 44 HD21 LEU 4 HD21 LEU 4 -3.363 5.059 1.715 45 HD22 LEU 4 HD22 LEU 4 -1.656 5.500 1.737 46 HD23 LEU 4 HD23 LEU 4 -2.609 5.589 3.219 47 H HIS 5 HN HIS 5 1.137 2.078 -0.053 48 HA HIS 5 HA HIS 5 -0.903 1.655 -1.933 49 HB2 HIS 5 HB2 HIS 5 1.403 2.669 -2.308 50 HB3 HIS 5 HB1 HIS 5 2.018 1.023 -2.371 51 HD1 HIS 5 HD1 HIS 5 -0.873 2.830 -4.080 52 HD2 HIS 5 HD2 HIS 5 2.309 0.310 -4.970 53 HE1 HIS 5 HE1 HIS 5 -1.011 2.420 -6.558 54 HE2 HIS 5 HE2 HIS 5 0.861 0.810 -7.052 55 H GLN 6 HN GLN 6 1.367 -0.524 -0.349 56 HA GLN 6 HA GLN 6 0.716 -2.939 -1.691 57 HB2 GLN 6 HB2 GLN 6 2.161 -2.317 0.859 58 HB3 GLN 6 HB1 GLN 6 1.702 -3.972 0.517 59 HG2 GLN 6 HG2 GLN 6 2.933 -3.730 -1.674 60 HG3 GLN 6 HG1 GLN 6 3.568 -2.215 -1.054 61 HE21 GLN 6 HE21 GLN 6 4.419 -5.262 -1.530 62 HE22 GLN 6 HE22 GLN 6 5.500 -5.508 -0.206 63 HN MK8 7 HN MK8 7 -0.306 -1.803 1.594 64 HB MK8 7 HB11 MK8 7 -2.907 -2.346 4.004 65 HBA MK8 7 HB12 MK8 7 -2.680 -0.992 2.927 66 HD MK8 7 HD11 MK8 7 -1.914 -2.031 5.888 67 HDA MK8 7 HD12 MK8 7 -1.914 -0.319 5.589 68 HE MK8 7 HE1 MK8 7 -0.448 -1.345 7.659 69 HG MK8 7 HG11 MK8 7 -0.559 -0.554 3.650 70 HGA MK8 7 HG12 MK8 7 -0.210 -2.252 4.012 71 HB1 MK8 7 HB21 MK8 7 -1.239 -4.288 3.532 72 HB1A MK8 7 HB22 MK8 7 -1.361 -4.938 1.898 73 HB1B MK8 7 HB23 MK8 7 -2.810 -4.768 2.888 74 H LEU 8 HN LEU 8 -2.600 -1.091 0.340 75 HA LEU 8 HA LEU 8 -5.400 -1.198 0.123 76 HB2 LEU 8 HB2 LEU 8 -3.871 0.730 -0.488 77 HB3 LEU 8 HB1 LEU 8 -3.565 -0.101 -1.997 78 HG LEU 8 HG LEU 8 -6.163 -0.019 -2.289 79 HD11 LEU 8 HD11 LEU 8 -7.409 1.224 -0.923 80 HD12 LEU 8 HD12 LEU 8 -6.247 2.550 -0.942 81 HD13 LEU 8 HD13 LEU 8 -6.036 1.209 0.184 82 HD21 LEU 8 HD21 LEU 8 -5.392 1.276 -3.914 83 HD22 LEU 8 HD22 LEU 8 -4.037 1.825 -2.927 84 HD23 LEU 8 HD23 LEU 8 -5.596 2.644 -2.820 85 H GLN 9 HN GLN 9 -2.892 -2.847 -1.775 86 HA GLN 9 HA GLN 9 -4.672 -3.783 -3.840 87 HB2 GLN 9 HB2 GLN 9 -1.770 -4.272 -3.264 88 HB3 GLN 9 HB1 GLN 9 -2.615 -5.175 -4.508 89 HG2 GLN 9 HG2 GLN 9 -2.433 -2.168 -4.425 90 HG3 GLN 9 HG1 GLN 9 -1.338 -3.205 -5.332 91 HE21 GLN 9 HE21 GLN 9 -1.789 -3.071 -7.420 92 HE22 GLN 9 HE22 GLN 9 -3.368 -3.058 -8.125 93 H ASP 10 HN ASP 10 -2.909 -5.453 -1.176 94 HA ASP 10 HA ASP 10 -3.823 -8.060 -1.765 95 HB2 ASP 10 HB2 ASP 10 -1.761 -7.547 -0.466 96 HB3 ASP 10 HB1 ASP 10 -2.764 -7.059 0.893 97 H SER 11 HN SER 11 -5.654 -5.510 -0.435 98 HA SER 11 HA SER 11 -7.300 -7.123 1.326 99 HB2 SER 11 HB2 SER 11 -8.661 -4.951 1.530 100 HB3 SER 11 HB1 SER 11 -7.014 -4.932 2.150 101 HG SER 11 HG SER 11 -8.106 -3.667 -0.088 102 HN1 NH2 12 HN1 NH2 12 -8.966 -4.941 -1.015 103 HN2 NH2 12 HN2 NH2 12 -9.874 -6.211 -1.742 Start of MODEL 5 1 H1 ACE 0 H1 ACE 0 7.076 4.735 3.763 2 H2 ACE 0 H2 ACE 0 6.058 4.897 5.194 3 H3 ACE 0 H3 ACE 0 6.794 6.326 4.469 4 H HIS 1 HN HIS 1 6.293 6.451 1.985 5 HA HIS 1 HA HIS 1 3.459 6.786 1.698 6 HB2 HIS 1 HB2 HIS 1 5.816 7.399 -0.067 7 HB3 HIS 1 HB1 HIS 1 4.174 7.547 -0.674 8 HD1 HIS 1 HD1 HIS 1 2.822 8.820 1.771 9 HD2 HIS 1 HD2 HIS 1 6.496 10.036 0.245 10 HE1 HIS 1 HE1 HIS 1 3.107 11.205 2.516 11 HE2 HIS 1 HE2 HIS 1 5.374 11.888 1.657 12 H LYS 2 HN LYS 2 5.854 4.471 0.536 13 HA LYS 2 HA LYS 2 4.291 3.246 -1.508 14 HB2 LYS 2 HB2 LYS 2 6.803 2.347 -0.109 15 HB3 LYS 2 HB1 LYS 2 6.008 1.378 -1.331 16 HG2 LYS 2 HG2 LYS 2 6.277 3.217 -2.946 17 HG3 LYS 2 HG1 LYS 2 7.148 4.140 -1.721 18 HD2 LYS 2 HD2 LYS 2 8.832 2.361 -1.586 19 HD3 LYS 2 HD1 LYS 2 7.967 1.455 -2.826 20 HE2 LYS 2 HE2 LYS 2 9.220 4.184 -3.175 21 HE3 LYS 2 HE1 LYS 2 9.887 2.660 -3.756 22 HZ1 LYS 2 HZ1 LYS 2 8.831 3.373 -5.622 23 HZ2 LYS 2 HZ2 LYS 2 7.625 4.209 -4.781 24 HZ3 LYS 2 HZ3 LYS 2 7.548 2.525 -4.916 25 HN MK8 3 HN MK8 3 4.899 2.272 1.923 26 HB MK8 3 HB11 MK8 3 3.371 2.082 4.023 27 HBA MK8 3 HB12 MK8 3 4.790 1.075 4.065 28 HD MK8 3 HD11 MK8 3 1.120 -0.219 4.347 29 HDA MK8 3 HD12 MK8 3 1.300 1.359 5.073 30 HE MK8 3 HE1 MK8 3 1.490 -0.101 7.378 31 HG MK8 3 HG11 MK8 3 3.544 0.470 5.971 32 HGA MK8 3 HG12 MK8 3 3.309 -0.842 4.831 33 HB1 MK8 3 HB21 MK8 3 3.757 -1.460 2.564 34 HB1A MK8 3 HB22 MK8 3 5.272 -0.587 2.342 35 HB1B MK8 3 HB23 MK8 3 4.195 -0.845 0.969 36 H LEU 4 HN LEU 4 1.826 2.620 2.693 37 HA LEU 4 HA LEU 4 -0.649 1.502 2.924 38 HB2 LEU 4 HB2 LEU 4 -0.008 3.913 3.303 39 HB3 LEU 4 HB1 LEU 4 -0.237 4.166 1.586 40 HG LEU 4 HG LEU 4 -2.646 3.245 2.024 41 HD11 LEU 4 HD11 LEU 4 -2.172 2.534 4.367 42 HD12 LEU 4 HD12 LEU 4 -3.550 3.624 4.213 43 HD13 LEU 4 HD13 LEU 4 -2.004 4.236 4.800 44 HD21 LEU 4 HD21 LEU 4 -1.518 5.783 1.896 45 HD22 LEU 4 HD22 LEU 4 -2.634 5.845 3.260 46 HD23 LEU 4 HD23 LEU 4 -3.213 5.355 1.668 47 H HIS 5 HN HIS 5 1.094 2.053 -0.065 48 HA HIS 5 HA HIS 5 -1.038 1.746 -1.919 49 HB2 HIS 5 HB2 HIS 5 1.935 1.688 -2.054 50 HB3 HIS 5 HB1 HIS 5 1.054 0.940 -3.382 51 HD1 HIS 5 HD1 HIS 5 0.585 4.225 -1.489 52 HD2 HIS 5 HD2 HIS 5 0.845 2.760 -5.372 53 HE1 HIS 5 HE1 HIS 5 0.222 6.212 -2.990 54 HE2 HIS 5 HE2 HIS 5 0.263 5.277 -5.324 55 H GLN 6 HN GLN 6 1.310 -0.428 -0.442 56 HA GLN 6 HA GLN 6 0.660 -2.846 -1.713 57 HB2 GLN 6 HB2 GLN 6 2.058 -2.160 0.841 58 HB3 GLN 6 HB1 GLN 6 1.657 -3.832 0.508 59 HG2 GLN 6 HG2 GLN 6 3.231 -2.115 -1.394 60 HG3 GLN 6 HG1 GLN 6 3.975 -3.094 -0.138 61 HE21 GLN 6 HE21 GLN 6 4.676 -4.988 -0.810 62 HE22 GLN 6 HE22 GLN 6 4.030 -5.907 -2.120 63 HN MK8 7 HN MK8 7 -0.310 -1.878 1.639 64 HB MK8 7 HB11 MK8 7 -2.932 -2.490 4.028 65 HBA MK8 7 HB12 MK8 7 -2.865 -1.123 2.945 66 HD MK8 7 HD11 MK8 7 -1.992 -1.964 5.877 67 HDA MK8 7 HD12 MK8 7 -2.074 -0.270 5.507 68 HE MK8 7 HE1 MK8 7 -0.584 -1.101 7.619 69 HG MK8 7 HG11 MK8 7 -0.739 -0.518 3.575 70 HGA MK8 7 HG12 MK8 7 -0.277 -2.168 4.008 71 HB1 MK8 7 HB21 MK8 7 -0.744 -4.616 2.423 72 HB1A MK8 7 HB22 MK8 7 -2.424 -5.096 2.186 73 HB1B MK8 7 HB23 MK8 7 -1.922 -4.381 3.717 74 H LEU 8 HN LEU 8 -2.816 -1.213 0.337 75 HA LEU 8 HA LEU 8 -5.601 -1.521 0.178 76 HB2 LEU 8 HB2 LEU 8 -4.212 0.498 -0.478 77 HB3 LEU 8 HB1 LEU 8 -3.874 -0.325 -1.983 78 HG LEU 8 HG LEU 8 -6.474 -0.397 -2.244 79 HD11 LEU 8 HD11 LEU 8 -6.605 2.172 -0.852 80 HD12 LEU 8 HD12 LEU 8 -6.448 0.780 0.218 81 HD13 LEU 8 HD13 LEU 8 -7.781 0.860 -0.933 82 HD21 LEU 8 HD21 LEU 8 -4.452 1.517 -2.949 83 HD22 LEU 8 HD22 LEU 8 -6.018 2.309 -2.769 84 HD23 LEU 8 HD23 LEU 8 -5.839 0.952 -3.882 85 H GLN 9 HN GLN 9 -3.047 -2.951 -1.867 86 HA GLN 9 HA GLN 9 -4.872 -4.046 -3.812 87 HB2 GLN 9 HB2 GLN 9 -1.894 -4.289 -3.453 88 HB3 GLN 9 HB1 GLN 9 -2.765 -5.175 -4.695 89 HG2 GLN 9 HG2 GLN 9 -3.512 -3.122 -5.705 90 HG3 GLN 9 HG1 GLN 9 -2.789 -2.179 -4.403 91 HE21 GLN 9 HE21 GLN 9 -2.389 -2.881 -7.500 92 HE22 GLN 9 HE22 GLN 9 -0.665 -2.853 -7.630 93 H ASP 10 HN ASP 10 -3.056 -5.372 -1.056 94 HA ASP 10 HA ASP 10 -3.544 -8.127 -1.577 95 HB2 ASP 10 HB2 ASP 10 -1.694 -7.340 -0.116 96 HB3 ASP 10 HB1 ASP 10 -2.874 -6.805 1.072 97 H SER 11 HN SER 11 -5.340 -5.579 -0.021 98 HA SER 11 HA SER 11 -7.325 -7.280 1.232 99 HB2 SER 11 HB2 SER 11 -8.351 -5.201 1.978 100 HB3 SER 11 HB1 SER 11 -6.612 -5.097 2.237 101 HG SER 11 HG SER 11 -8.192 -3.836 0.274 102 HN1 NH2 12 HN1 NH2 12 -6.778 -5.977 -1.848 103 HN2 NH2 12 HN2 NH2 12 -8.366 -6.183 -2.492 Start of MODEL 6 1 H1 ACE 0 H1 ACE 0 6.597 4.427 4.743 2 H2 ACE 0 H2 ACE 0 6.793 6.177 4.831 3 H3 ACE 0 H3 ACE 0 7.498 5.278 3.488 4 H HIS 1 HN HIS 1 6.425 6.454 1.896 5 HA HIS 1 HA HIS 1 3.581 6.811 1.844 6 HB2 HIS 1 HB2 HIS 1 5.373 8.330 0.801 7 HB3 HIS 1 HB1 HIS 1 5.426 7.173 -0.520 8 HD1 HIS 1 HD1 HIS 1 2.691 6.646 -1.328 9 HD2 HIS 1 HD2 HIS 1 3.778 10.395 0.102 10 HE1 HIS 1 HE1 HIS 1 0.935 8.229 -2.184 11 HE2 HIS 1 HE2 HIS 1 1.541 10.463 -1.194 12 H LYS 2 HN LYS 2 5.862 4.500 0.348 13 HA LYS 2 HA LYS 2 4.023 3.350 -1.481 14 HB2 LYS 2 HB2 LYS 2 5.693 1.578 -1.858 15 HB3 LYS 2 HB1 LYS 2 6.326 3.197 -2.034 16 HG2 LYS 2 HG2 LYS 2 7.511 3.015 0.039 17 HG3 LYS 2 HG1 LYS 2 6.734 1.469 0.401 18 HD2 LYS 2 HD2 LYS 2 7.786 0.554 -1.667 19 HD3 LYS 2 HD1 LYS 2 8.660 2.075 -1.838 20 HE2 LYS 2 HE2 LYS 2 10.058 0.377 -0.793 21 HE3 LYS 2 HE1 LYS 2 9.743 1.699 0.327 22 HZ1 LYS 2 HZ1 LYS 2 8.229 0.389 1.533 23 HZ2 LYS 2 HZ2 LYS 2 9.551 -0.626 1.245 24 HZ3 LYS 2 HZ3 LYS 2 8.142 -0.794 0.325 25 HN MK8 3 HN MK8 3 4.773 2.444 1.898 26 HB MK8 3 HB11 MK8 3 3.377 2.193 4.021 27 HBA MK8 3 HB12 MK8 3 4.797 1.186 4.077 28 HD MK8 3 HD11 MK8 3 1.108 0.049 4.349 29 HDA MK8 3 HD12 MK8 3 1.357 1.544 5.217 30 HE MK8 3 HE1 MK8 3 1.472 -0.122 7.381 31 HG MK8 3 HG11 MK8 3 3.572 0.585 5.988 32 HGA MK8 3 HG12 MK8 3 3.284 -0.724 4.853 33 HB1 MK8 3 HB21 MK8 3 4.740 -0.496 1.097 34 HB1A MK8 3 HB22 MK8 3 3.590 -1.386 2.094 35 HB1B MK8 3 HB23 MK8 3 5.044 -0.707 2.824 36 H LEU 4 HN LEU 4 1.761 2.633 2.725 37 HA LEU 4 HA LEU 4 -0.669 1.401 2.971 38 HB2 LEU 4 HB2 LEU 4 -0.137 3.806 3.447 39 HB3 LEU 4 HB1 LEU 4 -0.303 4.130 1.735 40 HG LEU 4 HG LEU 4 -2.718 3.196 2.021 41 HD11 LEU 4 HD11 LEU 4 -3.666 2.996 4.076 42 HD12 LEU 4 HD12 LEU 4 -2.590 4.182 4.814 43 HD13 LEU 4 HD13 LEU 4 -2.017 2.542 4.507 44 HD21 LEU 4 HD21 LEU 4 -3.491 5.442 2.795 45 HD22 LEU 4 HD22 LEU 4 -2.333 5.470 1.465 46 HD23 LEU 4 HD23 LEU 4 -1.803 5.845 3.105 47 H HIS 5 HN HIS 5 1.072 1.947 0.019 48 HA HIS 5 HA HIS 5 -1.081 1.690 -1.837 49 HB2 HIS 5 HB2 HIS 5 1.256 2.688 -2.244 50 HB3 HIS 5 HB1 HIS 5 1.808 1.027 -2.409 51 HD1 HIS 5 HD1 HIS 5 0.054 -0.321 -4.263 52 HD2 HIS 5 HD2 HIS 5 0.799 3.752 -4.675 53 HE1 HIS 5 HE1 HIS 5 -0.494 0.233 -6.654 54 HE2 HIS 5 HE2 HIS 5 -0.113 2.711 -6.855 55 H GLN 6 HN GLN 6 1.300 -0.481 -0.410 56 HA GLN 6 HA GLN 6 0.615 -2.886 -1.736 57 HB2 GLN 6 HB2 GLN 6 2.182 -2.229 0.725 58 HB3 GLN 6 HB1 GLN 6 1.736 -3.895 0.427 59 HG2 GLN 6 HG2 GLN 6 3.127 -2.274 -1.669 60 HG3 GLN 6 HG1 GLN 6 4.023 -3.070 -0.379 61 HE21 GLN 6 HE21 GLN 6 4.844 -4.925 -1.003 62 HE22 GLN 6 HE22 GLN 6 4.121 -6.044 -2.098 63 HN MK8 7 HN MK8 7 -0.462 -1.597 1.444 64 HB MK8 7 HB11 MK8 7 -3.004 -2.132 3.932 65 HBA MK8 7 HB12 MK8 7 -2.833 -0.860 2.749 66 HD MK8 7 HD11 MK8 7 -2.140 -1.621 5.742 67 HDA MK8 7 HD12 MK8 7 -2.022 0.084 5.417 68 HE MK8 7 HE1 MK8 7 -0.652 -1.046 7.525 69 HG MK8 7 HG11 MK8 7 -0.766 -0.231 3.480 70 HGA MK8 7 HG12 MK8 7 -0.299 -1.880 3.924 71 HB1 MK8 7 HB21 MK8 7 -1.352 -4.826 2.034 72 HB1A MK8 7 HB22 MK8 7 -2.742 -4.605 3.095 73 HB1B MK8 7 HB23 MK8 7 -1.154 -4.021 3.593 74 H LEU 8 HN LEU 8 -2.786 -1.121 0.269 75 HA LEU 8 HA LEU 8 -5.562 -1.416 0.069 76 HB2 LEU 8 HB2 LEU 8 -4.133 0.560 -0.610 77 HB3 LEU 8 HB1 LEU 8 -3.781 -0.302 -2.090 78 HG LEU 8 HG LEU 8 -6.360 -0.325 -2.434 79 HD11 LEU 8 HD11 LEU 8 -7.506 0.540 -0.704 80 HD12 LEU 8 HD12 LEU 8 -7.041 2.096 -1.392 81 HD13 LEU 8 HD13 LEU 8 -6.101 1.400 -0.072 82 HD21 LEU 8 HD21 LEU 8 -6.248 1.837 -3.544 83 HD22 LEU 8 HD22 LEU 8 -4.767 0.916 -3.806 84 HD23 LEU 8 HD23 LEU 8 -4.789 2.237 -2.638 85 H GLN 9 HN GLN 9 -3.006 -2.937 -1.937 86 HA GLN 9 HA GLN 9 -4.873 -4.066 -3.830 87 HB2 GLN 9 HB2 GLN 9 -1.895 -4.235 -3.541 88 HB3 GLN 9 HB1 GLN 9 -2.752 -5.293 -4.653 89 HG2 GLN 9 HG2 GLN 9 -3.703 -3.315 -5.764 90 HG3 GLN 9 HG1 GLN 9 -2.766 -2.284 -4.686 91 HE21 GLN 9 HE21 GLN 9 -2.843 -3.359 -7.709 92 HE22 GLN 9 HE22 GLN 9 -1.156 -3.426 -8.080 93 H ASP 10 HN ASP 10 -3.064 -5.370 -1.054 94 HA ASP 10 HA ASP 10 -3.542 -8.127 -1.562 95 HB2 ASP 10 HB2 ASP 10 -1.710 -7.321 -0.094 96 HB3 ASP 10 HB1 ASP 10 -2.900 -6.806 1.093 97 H SER 11 HN SER 11 -5.422 -5.617 -0.022 98 HA SER 11 HA SER 11 -7.352 -7.377 1.226 99 HB2 SER 11 HB2 SER 11 -7.518 -4.360 0.873 100 HB3 SER 11 HB1 SER 11 -8.295 -5.337 2.118 101 HG SER 11 HG SER 11 -6.587 -4.689 3.186 102 HN1 NH2 12 HN1 NH2 12 -9.800 -5.957 0.498 103 HN2 NH2 12 HN2 NH2 12 -10.120 -6.305 -1.164 Start of MODEL 7 1 H1 ACE 0 H1 ACE 0 6.284 4.360 4.900 2 H2 ACE 0 H2 ACE 0 6.388 6.117 5.004 3 H3 ACE 0 H3 ACE 0 7.222 5.259 3.708 4 H HIS 1 HN HIS 1 6.188 6.426 2.079 5 HA HIS 1 HA HIS 1 3.339 6.591 1.829 6 HB2 HIS 1 HB2 HIS 1 5.612 7.380 0.021 7 HB3 HIS 1 HB1 HIS 1 3.934 7.500 -0.496 8 HD1 HIS 1 HD1 HIS 1 2.628 8.628 2.004 9 HD2 HIS 1 HD2 HIS 1 6.261 9.992 0.509 10 HE1 HIS 1 HE1 HIS 1 2.889 10.965 2.894 11 HE2 HIS 1 HE2 HIS 1 5.071 11.785 1.940 12 H LYS 2 HN LYS 2 5.832 4.430 0.637 13 HA LYS 2 HA LYS 2 4.364 3.187 -1.469 14 HB2 LYS 2 HB2 LYS 2 6.840 2.273 0.005 15 HB3 LYS 2 HB1 LYS 2 6.137 1.408 -1.346 16 HG2 LYS 2 HG2 LYS 2 6.508 3.331 -2.798 17 HG3 LYS 2 HG1 LYS 2 7.203 4.226 -1.447 18 HD2 LYS 2 HD2 LYS 2 8.977 2.550 -1.245 19 HD3 LYS 2 HD1 LYS 2 8.283 1.651 -2.593 20 HE2 LYS 2 HE2 LYS 2 9.382 4.464 -2.723 21 HE3 LYS 2 HE1 LYS 2 10.199 3.011 -3.295 22 HZ1 LYS 2 HZ1 LYS 2 7.605 4.012 -4.342 23 HZ2 LYS 2 HZ2 LYS 2 8.484 2.692 -4.931 24 HZ3 LYS 2 HZ3 LYS 2 9.106 4.258 -5.084 25 HN MK8 3 HN MK8 3 4.894 2.292 1.970 26 HB MK8 3 HB11 MK8 3 3.547 2.108 4.037 27 HBA MK8 3 HB12 MK8 3 4.861 0.966 4.115 28 HD MK8 3 HD11 MK8 3 1.114 0.458 4.278 29 HDA MK8 3 HD12 MK8 3 1.542 1.717 5.404 30 HE MK8 3 HE1 MK8 3 0.895 0.296 7.344 31 HG MK8 3 HG11 MK8 3 3.577 0.464 5.999 32 HGA MK8 3 HG12 MK8 3 3.117 -0.780 4.847 33 HB1 MK8 3 HB21 MK8 3 5.025 -0.540 1.348 34 HB1A MK8 3 HB22 MK8 3 3.556 -1.413 1.782 35 HB1B MK8 3 HB23 MK8 3 4.753 -1.034 3.020 36 H LEU 4 HN LEU 4 1.838 2.531 2.870 37 HA LEU 4 HA LEU 4 -0.622 1.393 3.019 38 HB2 LEU 4 HB2 LEU 4 -0.012 3.737 3.595 39 HB3 LEU 4 HB1 LEU 4 -0.101 4.146 1.896 40 HG LEU 4 HG LEU 4 -2.573 3.350 2.058 41 HD11 LEU 4 HD11 LEU 4 -3.628 3.547 4.217 42 HD12 LEU 4 HD12 LEU 4 -2.086 3.934 4.981 43 HD13 LEU 4 HD13 LEU 4 -2.359 2.325 4.313 44 HD21 LEU 4 HD21 LEU 4 -2.431 5.565 1.635 45 HD22 LEU 4 HD22 LEU 4 -1.316 5.863 2.969 46 HD23 LEU 4 HD23 LEU 4 -3.039 5.663 3.288 47 H HIS 5 HN HIS 5 1.154 1.992 0.071 48 HA HIS 5 HA HIS 5 -1.015 1.870 -1.780 49 HB2 HIS 5 HB2 HIS 5 1.292 2.864 -2.211 50 HB3 HIS 5 HB1 HIS 5 1.888 1.218 -2.356 51 HD1 HIS 5 HD1 HIS 5 0.350 -0.202 -4.281 52 HD2 HIS 5 HD2 HIS 5 0.707 3.929 -4.622 53 HE1 HIS 5 HE1 HIS 5 -0.167 0.328 -6.686 54 HE2 HIS 5 HE2 HIS 5 0.046 2.829 -6.865 55 H GLN 6 HN GLN 6 1.358 -0.489 -0.561 56 HA GLN 6 HA GLN 6 0.510 -2.785 -1.985 57 HB2 GLN 6 HB2 GLN 6 2.084 -2.368 0.534 58 HB3 GLN 6 HB1 GLN 6 1.530 -3.979 0.135 59 HG2 GLN 6 HG2 GLN 6 2.713 -3.792 -2.034 60 HG3 GLN 6 HG1 GLN 6 3.362 -2.247 -1.507 61 HE21 GLN 6 HE21 GLN 6 4.051 -5.430 -1.761 62 HE22 GLN 6 HE22 GLN 6 5.257 -5.564 -0.533 63 HN MK8 7 HN MK8 7 -0.465 -1.495 1.170 64 HB MK8 7 HB11 MK8 7 -2.999 -1.823 3.680 65 HBA MK8 7 HB12 MK8 7 -2.807 -0.599 2.451 66 HD MK8 7 HD11 MK8 7 0.156 -2.406 4.510 67 HDA MK8 7 HD12 MK8 7 -1.492 -2.375 5.079 68 HE MK8 7 HE1 MK8 7 -0.681 -1.399 7.060 69 HG MK8 7 HG11 MK8 7 -1.234 0.105 3.948 70 HGA MK8 7 HG12 MK8 7 -0.249 -0.918 2.918 71 HB1 MK8 7 HB21 MK8 7 -2.082 -4.740 1.827 72 HB1A MK8 7 HB22 MK8 7 -2.664 -4.049 3.342 73 HB1B MK8 7 HB23 MK8 7 -0.948 -3.974 2.943 74 H LEU 8 HN LEU 8 -2.681 -0.968 -0.085 75 HA LEU 8 HA LEU 8 -5.484 -1.099 -0.327 76 HB2 LEU 8 HB2 LEU 8 -3.991 0.775 -1.091 77 HB3 LEU 8 HB1 LEU 8 -3.545 -0.211 -2.465 78 HG LEU 8 HG LEU 8 -6.097 -0.226 -3.000 79 HD11 LEU 8 HD11 LEU 8 -7.252 1.853 -2.301 80 HD12 LEU 8 HD12 LEU 8 -5.938 2.164 -1.167 81 HD13 LEU 8 HD13 LEU 8 -6.954 0.736 -0.969 82 HD21 LEU 8 HD21 LEU 8 -5.083 2.493 -3.438 83 HD22 LEU 8 HD22 LEU 8 -5.633 1.280 -4.594 84 HD23 LEU 8 HD23 LEU 8 -4.000 1.192 -3.934 85 H GLN 9 HN GLN 9 -2.921 -2.923 -1.929 86 HA GLN 9 HA GLN 9 -4.612 -4.124 -3.924 87 HB2 GLN 9 HB2 GLN 9 -1.725 -4.476 -3.204 88 HB3 GLN 9 HB1 GLN 9 -2.512 -5.539 -4.357 89 HG2 GLN 9 HG2 GLN 9 -2.424 -2.542 -4.627 90 HG3 GLN 9 HG1 GLN 9 -1.249 -3.632 -5.355 91 HE21 GLN 9 HE21 GLN 9 -1.612 -3.866 -7.450 92 HE22 GLN 9 HE22 GLN 9 -3.159 -3.972 -8.215 93 H ASP 10 HN ASP 10 -2.752 -5.583 -1.171 94 HA ASP 10 HA ASP 10 -3.755 -8.196 -1.531 95 HB2 ASP 10 HB2 ASP 10 -1.612 -7.643 -0.385 96 HB3 ASP 10 HB1 ASP 10 -2.522 -7.099 1.018 97 H SER 11 HN SER 11 -5.626 -5.613 -0.466 98 HA SER 11 HA SER 11 -7.126 -7.002 1.602 99 HB2 SER 11 HB2 SER 11 -7.652 -4.281 0.377 100 HB3 SER 11 HB1 SER 11 -8.488 -4.960 1.771 101 HG SER 11 HG SER 11 -6.330 -5.134 2.729 102 HN1 NH2 12 HN1 NH2 12 -8.899 -5.304 -1.071 103 HN2 NH2 12 HN2 NH2 12 -9.801 -6.704 -1.511 Start of MODEL 8 1 H1 ACE 0 H1 ACE 0 6.314 5.456 5.248 2 H2 ACE 0 H2 ACE 0 7.160 6.256 3.923 3 H3 ACE 0 H3 ACE 0 7.009 4.498 3.940 4 H HIS 1 HN HIS 1 6.140 6.652 1.998 5 HA HIS 1 HA HIS 1 3.269 6.720 1.974 6 HB2 HIS 1 HB2 HIS 1 4.903 8.465 1.014 7 HB3 HIS 1 HB1 HIS 1 5.059 7.389 -0.366 8 HD1 HIS 1 HD1 HIS 1 2.363 6.643 -1.174 9 HD2 HIS 1 HD2 HIS 1 3.145 10.415 0.389 10 HE1 HIS 1 HE1 HIS 1 0.482 8.108 -1.974 11 HE2 HIS 1 HE2 HIS 1 1.039 10.406 -1.109 12 H LYS 2 HN LYS 2 5.736 4.615 0.658 13 HA LYS 2 HA LYS 2 4.232 3.371 -1.416 14 HB2 LYS 2 HB2 LYS 2 6.784 2.561 -0.038 15 HB3 LYS 2 HB1 LYS 2 6.041 1.581 -1.284 16 HG2 LYS 2 HG2 LYS 2 6.213 3.530 -2.834 17 HG3 LYS 2 HG1 LYS 2 7.126 4.377 -1.586 18 HD2 LYS 2 HD2 LYS 2 8.798 2.575 -1.600 19 HD3 LYS 2 HD1 LYS 2 7.896 1.759 -2.876 20 HE2 LYS 2 HE2 LYS 2 9.188 4.487 -3.069 21 HE3 LYS 2 HE1 LYS 2 9.796 2.998 -3.787 22 HZ1 LYS 2 HZ1 LYS 2 7.853 4.803 -4.794 23 HZ2 LYS 2 HZ2 LYS 2 7.199 3.248 -4.678 24 HZ3 LYS 2 HZ3 LYS 2 8.611 3.505 -5.573 25 HN MK8 3 HN MK8 3 4.975 2.286 1.953 26 HB MK8 3 HB11 MK8 3 3.454 1.953 4.098 27 HBA MK8 3 HB12 MK8 3 4.944 1.055 4.067 28 HD MK8 3 HD11 MK8 3 1.376 -0.440 4.350 29 HDA MK8 3 HD12 MK8 3 1.489 1.055 5.243 30 HE MK8 3 HE1 MK8 3 1.820 -0.684 7.355 31 HG MK8 3 HG11 MK8 3 3.799 0.283 5.976 32 HGA MK8 3 HG12 MK8 3 3.623 -0.999 4.790 33 HB1 MK8 3 HB21 MK8 3 3.788 -1.497 2.024 34 HB1A MK8 3 HB22 MK8 3 5.272 -0.780 2.652 35 HB1B MK8 3 HB23 MK8 3 4.821 -0.534 0.965 36 H LEU 4 HN LEU 4 1.925 2.553 2.585 37 HA LEU 4 HA LEU 4 -0.508 1.273 2.898 38 HB2 LEU 4 HB2 LEU 4 -0.010 3.718 3.334 39 HB3 LEU 4 HB1 LEU 4 -0.272 3.991 1.624 40 HG LEU 4 HG LEU 4 -2.609 2.912 2.038 41 HD11 LEU 4 HD11 LEU 4 -2.893 3.975 4.666 42 HD12 LEU 4 HD12 LEU 4 -1.597 2.780 4.683 43 HD13 LEU 4 HD13 LEU 4 -3.199 2.333 4.099 44 HD21 LEU 4 HD21 LEU 4 -2.177 5.268 1.468 45 HD22 LEU 4 HD22 LEU 4 -2.026 5.629 3.188 46 HD23 LEU 4 HD23 LEU 4 -3.562 5.056 2.538 47 H HIS 5 HN HIS 5 1.088 2.210 -0.118 48 HA HIS 5 HA HIS 5 -0.989 1.800 -1.958 49 HB2 HIS 5 HB2 HIS 5 1.444 2.759 -2.239 50 HB3 HIS 5 HB1 HIS 5 1.844 1.092 -2.638 51 HD1 HIS 5 HD1 HIS 5 0.040 0.116 -4.615 52 HD2 HIS 5 HD2 HIS 5 0.858 4.190 -4.432 53 HE1 HIS 5 HE1 HIS 5 -0.586 1.042 -6.873 54 HE2 HIS 5 HE2 HIS 5 -0.078 3.500 -6.735 55 H GLN 6 HN GLN 6 1.317 -0.382 -0.463 56 HA GLN 6 HA GLN 6 0.688 -2.761 -1.890 57 HB2 GLN 6 HB2 GLN 6 2.286 -2.126 0.534 58 HB3 GLN 6 HB1 GLN 6 1.750 -3.783 0.344 59 HG2 GLN 6 HG2 GLN 6 2.801 -3.759 -1.933 60 HG3 GLN 6 HG1 GLN 6 3.502 -2.202 -1.525 61 HE21 GLN 6 HE21 GLN 6 4.276 -5.289 -1.786 62 HE22 GLN 6 HE22 GLN 6 5.476 -5.430 -0.553 63 HN MK8 7 HN MK8 7 -0.336 -1.700 1.416 64 HB MK8 7 HB11 MK8 7 -2.839 -2.422 3.890 65 HBA MK8 7 HB12 MK8 7 -2.642 -1.024 2.864 66 HD MK8 7 HD11 MK8 7 -1.724 -2.330 5.745 67 HDA MK8 7 HD12 MK8 7 -1.829 -0.600 5.630 68 HE MK8 7 HE1 MK8 7 -0.252 -1.700 7.540 69 HG MK8 7 HG11 MK8 7 -0.544 -0.566 3.621 70 HGA MK8 7 HG12 MK8 7 -0.116 -2.275 3.792 71 HB1 MK8 7 HB21 MK8 7 -1.259 -4.324 3.384 72 HB1A MK8 7 HB22 MK8 7 -1.201 -4.888 1.715 73 HB1B MK8 7 HB23 MK8 7 -2.740 -4.841 2.574 74 H LEU 8 HN LEU 8 -2.544 -1.168 0.097 75 HA LEU 8 HA LEU 8 -5.357 -1.235 -0.065 76 HB2 LEU 8 HB2 LEU 8 -3.845 0.652 -0.789 77 HB3 LEU 8 HB1 LEU 8 -3.511 -0.262 -2.243 78 HG LEU 8 HG LEU 8 -6.090 -0.191 -2.614 79 HD11 LEU 8 HD11 LEU 8 -6.863 2.164 -1.712 80 HD12 LEU 8 HD12 LEU 8 -5.742 1.775 -0.407 81 HD13 LEU 8 HD13 LEU 8 -7.092 0.696 -0.761 82 HD21 LEU 8 HD21 LEU 8 -4.813 2.484 -2.904 83 HD22 LEU 8 HD22 LEU 8 -5.805 1.577 -4.045 84 HD23 LEU 8 HD23 LEU 8 -4.133 1.098 -3.757 85 H GLN 9 HN GLN 9 -2.896 -3.032 -1.877 86 HA GLN 9 HA GLN 9 -4.709 -4.071 -3.863 87 HB2 GLN 9 HB2 GLN 9 -1.804 -4.451 -3.305 88 HB3 GLN 9 HB1 GLN 9 -2.635 -5.596 -4.348 89 HG2 GLN 9 HG2 GLN 9 -3.475 -3.449 -5.562 90 HG3 GLN 9 HG1 GLN 9 -2.093 -2.696 -4.769 91 HE21 GLN 9 HE21 GLN 9 -0.392 -2.578 -6.055 92 HE22 GLN 9 HE22 GLN 9 0.072 -3.738 -7.248 93 H ASP 10 HN ASP 10 -2.953 -5.568 -1.095 94 HA ASP 10 HA ASP 10 -3.914 -8.200 -1.484 95 HB2 ASP 10 HB2 ASP 10 -1.840 -7.637 -0.224 96 HB3 ASP 10 HB1 ASP 10 -2.833 -7.024 1.091 97 H SER 11 HN SER 11 -5.738 -5.555 -0.489 98 HA SER 11 HA SER 11 -7.401 -6.905 1.471 99 HB2 SER 11 HB2 SER 11 -8.757 -4.697 1.302 100 HB3 SER 11 HB1 SER 11 -7.145 -4.632 2.007 101 HG SER 11 HG SER 11 -8.110 -3.544 -0.337 102 HN1 NH2 12 HN1 NH2 12 -9.389 -5.084 -0.842 103 HN2 NH2 12 HN2 NH2 12 -10.112 -6.478 -1.553 Start of MODEL 9 1 H1 ACE 0 H1 ACE 0 6.540 6.136 4.802 2 H2 ACE 0 H2 ACE 0 7.191 5.069 3.557 3 H3 ACE 0 H3 ACE 0 6.291 4.394 4.915 4 H HIS 1 HN HIS 1 6.049 6.480 2.058 5 HA HIS 1 HA HIS 1 3.184 6.600 1.985 6 HB2 HIS 1 HB2 HIS 1 4.873 8.324 1.065 7 HB3 HIS 1 HB1 HIS 1 5.007 7.259 -0.326 8 HD1 HIS 1 HD1 HIS 1 2.321 6.591 -1.182 9 HD2 HIS 1 HD2 HIS 1 3.137 10.310 0.483 10 HE1 HIS 1 HE1 HIS 1 0.466 8.099 -1.962 11 HE2 HIS 1 HE2 HIS 1 0.906 10.301 -0.822 12 H LYS 2 HN LYS 2 5.674 4.565 0.584 13 HA LYS 2 HA LYS 2 4.146 3.332 -1.481 14 HB2 LYS 2 HB2 LYS 2 6.718 2.456 -0.155 15 HB3 LYS 2 HB1 LYS 2 5.976 1.605 -1.493 16 HG2 LYS 2 HG2 LYS 2 6.240 3.538 -2.924 17 HG3 LYS 2 HG1 LYS 2 6.920 4.464 -1.586 18 HD2 LYS 2 HD2 LYS 2 8.768 2.839 -1.431 19 HD3 LYS 2 HD1 LYS 2 8.100 1.973 -2.814 20 HE2 LYS 2 HE2 LYS 2 9.079 4.832 -2.821 21 HE3 LYS 2 HE1 LYS 2 9.950 3.443 -3.466 22 HZ1 LYS 2 HZ1 LYS 2 7.247 4.044 -4.461 23 HZ2 LYS 2 HZ2 LYS 2 8.526 3.258 -5.240 24 HZ3 LYS 2 HZ3 LYS 2 8.564 4.936 -5.038 25 HN MK8 3 HN MK8 3 4.818 2.400 1.924 26 HB MK8 3 HB11 MK8 3 3.569 2.088 4.034 27 HBA MK8 3 HB12 MK8 3 4.922 0.990 4.035 28 HD MK8 3 HD11 MK8 3 1.205 0.338 4.275 29 HDA MK8 3 HD12 MK8 3 1.587 1.539 5.479 30 HE MK8 3 HE1 MK8 3 1.046 -0.038 7.327 31 HG MK8 3 HG11 MK8 3 3.704 0.401 5.946 32 HGA MK8 3 HG12 MK8 3 3.286 -0.840 4.778 33 HB1 MK8 3 HB21 MK8 3 4.969 -0.899 2.837 34 HB1A MK8 3 HB22 MK8 3 4.942 -0.469 1.127 35 HB1B MK8 3 HB23 MK8 3 3.620 -1.410 1.817 36 H LEU 4 HN LEU 4 1.804 2.480 2.952 37 HA LEU 4 HA LEU 4 -0.609 1.215 3.085 38 HB2 LEU 4 HB2 LEU 4 -0.055 3.578 3.779 39 HB3 LEU 4 HB1 LEU 4 -0.329 4.054 2.117 40 HG LEU 4 HG LEU 4 -2.710 3.057 2.439 41 HD11 LEU 4 HD11 LEU 4 -1.879 3.371 5.324 42 HD12 LEU 4 HD12 LEU 4 -2.430 1.897 4.529 43 HD13 LEU 4 HD13 LEU 4 -3.549 3.238 4.771 44 HD21 LEU 4 HD21 LEU 4 -2.056 5.527 4.017 45 HD22 LEU 4 HD22 LEU 4 -3.538 5.156 3.136 46 HD23 LEU 4 HD23 LEU 4 -2.044 5.474 2.254 47 H HIS 5 HN HIS 5 1.146 1.779 0.202 48 HA HIS 5 HA HIS 5 -1.089 1.810 -1.632 49 HB2 HIS 5 HB2 HIS 5 1.179 2.909 -2.056 50 HB3 HIS 5 HB1 HIS 5 1.812 1.292 -2.335 51 HD1 HIS 5 HD1 HIS 5 0.082 -0.023 -4.245 52 HD2 HIS 5 HD2 HIS 5 0.633 4.096 -4.415 53 HE1 HIS 5 HE1 HIS 5 -0.520 0.646 -6.595 54 HE2 HIS 5 HE2 HIS 5 -0.266 3.149 -6.645 55 H GLN 6 HN GLN 6 1.386 -0.502 -0.571 56 HA GLN 6 HA GLN 6 0.613 -2.763 -2.094 57 HB2 GLN 6 HB2 GLN 6 2.252 -2.364 0.384 58 HB3 GLN 6 HB1 GLN 6 1.734 -3.987 -0.016 59 HG2 GLN 6 HG2 GLN 6 2.849 -3.757 -2.211 60 HG3 GLN 6 HG1 GLN 6 3.433 -2.175 -1.720 61 HE21 GLN 6 HE21 GLN 6 4.359 -5.259 -2.048 62 HE22 GLN 6 HE22 GLN 6 5.588 -5.336 -0.838 63 HN MK8 7 HN MK8 7 -0.389 -1.600 1.093 64 HB MK8 7 HB11 MK8 7 -2.816 -2.129 3.660 65 HBA MK8 7 HB12 MK8 7 -2.726 -0.858 2.468 66 HD MK8 7 HD11 MK8 7 0.430 -2.571 4.324 67 HDA MK8 7 HD12 MK8 7 -1.199 -2.713 4.931 68 HE MK8 7 HE1 MK8 7 -0.434 -1.803 6.954 69 HG MK8 7 HG11 MK8 7 -1.146 -0.140 3.975 70 HGA MK8 7 HG12 MK8 7 -0.148 -1.033 2.841 71 HB1 MK8 7 HB21 MK8 7 -1.221 -3.983 3.371 72 HB1A MK8 7 HB22 MK8 7 -1.125 -4.754 1.789 73 HB1B MK8 7 HB23 MK8 7 -2.672 -4.659 2.629 74 H LEU 8 HN LEU 8 -2.605 -1.249 -0.179 75 HA LEU 8 HA LEU 8 -5.400 -1.373 -0.327 76 HB2 LEU 8 HB2 LEU 8 -3.647 0.350 -1.285 77 HB3 LEU 8 HB1 LEU 8 -3.760 -0.620 -2.725 78 HG LEU 8 HG LEU 8 -5.092 1.367 -2.977 79 HD11 LEU 8 HD11 LEU 8 -7.425 0.502 -3.334 80 HD12 LEU 8 HD12 LEU 8 -6.854 -1.047 -2.715 81 HD13 LEU 8 HD13 LEU 8 -6.133 -0.361 -4.171 82 HD21 LEU 8 HD21 LEU 8 -5.477 1.510 -0.391 83 HD22 LEU 8 HD22 LEU 8 -7.007 0.733 -0.801 84 HD23 LEU 8 HD23 LEU 8 -6.581 2.281 -1.531 85 H GLN 9 HN GLN 9 -2.943 -3.162 -2.201 86 HA GLN 9 HA GLN 9 -4.850 -4.354 -4.002 87 HB2 GLN 9 HB2 GLN 9 -1.883 -4.683 -3.661 88 HB3 GLN 9 HB1 GLN 9 -2.800 -5.702 -4.758 89 HG2 GLN 9 HG2 GLN 9 -2.740 -2.694 -4.895 90 HG3 GLN 9 HG1 GLN 9 -1.676 -3.748 -5.819 91 HE21 GLN 9 HE21 GLN 9 -2.298 -3.860 -7.854 92 HE22 GLN 9 HE22 GLN 9 -3.927 -3.929 -8.427 93 H ASP 10 HN ASP 10 -3.011 -5.525 -1.180 94 HA ASP 10 HA ASP 10 -3.717 -8.275 -1.422 95 HB2 ASP 10 HB2 ASP 10 -1.741 -7.495 -0.139 96 HB3 ASP 10 HB1 ASP 10 -2.811 -6.772 1.053 97 H SER 11 HN SER 11 -5.131 -5.525 0.285 98 HA SER 11 HA SER 11 -7.199 -7.049 1.624 99 HB2 SER 11 HB2 SER 11 -6.949 -4.032 1.420 100 HB3 SER 11 HB1 SER 11 -7.829 -4.955 2.640 101 HG SER 11 HG SER 11 -6.012 -5.408 3.639 102 HN1 NH2 12 HN1 NH2 12 -6.976 -6.653 -1.466 103 HN2 NH2 12 HN2 NH2 12 -8.596 -6.267 -1.920 Start of MODEL 10 1 H1 ACE 0 H1 ACE 0 6.593 6.029 4.832 2 H2 ACE 0 H2 ACE 0 7.195 4.815 3.704 3 H3 ACE 0 H3 ACE 0 6.202 4.327 5.078 4 H HIS 1 HN HIS 1 6.179 6.325 2.126 5 HA HIS 1 HA HIS 1 3.322 6.539 1.930 6 HB2 HIS 1 HB2 HIS 1 5.100 8.193 1.066 7 HB3 HIS 1 HB1 HIS 1 5.285 7.103 -0.298 8 HD1 HIS 1 HD1 HIS 1 2.638 6.510 -1.315 9 HD2 HIS 1 HD2 HIS 1 3.469 10.220 0.364 10 HE1 HIS 1 HE1 HIS 1 0.899 8.073 -2.241 11 HE2 HIS 1 HE2 HIS 1 1.491 10.332 -1.295 12 H LYS 2 HN LYS 2 5.769 4.344 0.704 13 HA LYS 2 HA LYS 2 4.284 3.154 -1.420 14 HB2 LYS 2 HB2 LYS 2 6.773 2.285 0.029 15 HB3 LYS 2 HB1 LYS 2 6.018 1.282 -1.189 16 HG2 LYS 2 HG2 LYS 2 6.292 3.088 -2.834 17 HG3 LYS 2 HG1 LYS 2 7.120 4.055 -1.613 18 HD2 LYS 2 HD2 LYS 2 8.813 2.270 -1.388 19 HD3 LYS 2 HD1 LYS 2 8.008 1.376 -2.677 20 HE2 LYS 2 HE2 LYS 2 8.431 3.262 -4.215 21 HE3 LYS 2 HE1 LYS 2 9.283 4.106 -2.921 22 HZ1 LYS 2 HZ1 LYS 2 10.359 2.335 -4.727 23 HZ2 LYS 2 HZ2 LYS 2 10.302 1.478 -3.270 24 HZ3 LYS 2 HZ3 LYS 2 11.113 2.960 -3.346 25 HN MK8 3 HN MK8 3 4.859 2.155 1.982 26 HB MK8 3 HB11 MK8 3 3.544 1.967 4.064 27 HBA MK8 3 HB12 MK8 3 4.831 0.793 4.087 28 HD MK8 3 HD11 MK8 3 1.105 0.507 4.333 29 HDA MK8 3 HD12 MK8 3 1.637 1.626 5.556 30 HE MK8 3 HE1 MK8 3 0.852 0.159 7.369 31 HG MK8 3 HG11 MK8 3 3.600 0.245 5.985 32 HGA MK8 3 HG12 MK8 3 3.026 -0.925 4.801 33 HB1 MK8 3 HB21 MK8 3 4.662 -0.716 1.102 34 HB1A MK8 3 HB22 MK8 3 3.437 -1.573 2.036 35 HB1B MK8 3 HB23 MK8 3 4.912 -1.014 2.824 36 H LEU 4 HN LEU 4 1.918 2.567 2.635 37 HA LEU 4 HA LEU 4 -0.626 1.586 2.969 38 HB2 LEU 4 HB2 LEU 4 0.324 4.029 3.086 39 HB3 LEU 4 HB1 LEU 4 -0.193 4.139 1.427 40 HG LEU 4 HG LEU 4 -1.781 5.251 2.851 41 HD11 LEU 4 HD11 LEU 4 -2.864 4.210 0.985 42 HD12 LEU 4 HD12 LEU 4 -3.917 4.147 2.398 43 HD13 LEU 4 HD13 LEU 4 -3.046 2.702 1.883 44 HD21 LEU 4 HD21 LEU 4 -3.167 3.898 4.509 45 HD22 LEU 4 HD22 LEU 4 -1.544 4.402 4.981 46 HD23 LEU 4 HD23 LEU 4 -1.836 2.741 4.464 47 H HIS 5 HN HIS 5 1.096 2.080 -0.081 48 HA HIS 5 HA HIS 5 -1.083 1.828 -1.877 49 HB2 HIS 5 HB2 HIS 5 1.231 2.807 -2.332 50 HB3 HIS 5 HB1 HIS 5 1.795 1.151 -2.498 51 HD1 HIS 5 HD1 HIS 5 0.307 -0.246 -4.419 52 HD2 HIS 5 HD2 HIS 5 0.473 3.900 -4.682 53 HE1 HIS 5 HE1 HIS 5 -0.304 0.308 -6.796 54 HE2 HIS 5 HE2 HIS 5 -0.136 2.814 -6.945 55 H GLN 6 HN GLN 6 1.268 -0.525 -0.590 56 HA GLN 6 HA GLN 6 0.382 -2.810 -2.046 57 HB2 GLN 6 HB2 GLN 6 2.002 -2.517 0.485 58 HB3 GLN 6 HB1 GLN 6 1.555 -4.088 -0.146 59 HG2 GLN 6 HG2 GLN 6 2.912 -2.172 -1.964 60 HG3 GLN 6 HG1 GLN 6 3.862 -2.976 -0.722 61 HE21 GLN 6 HE21 GLN 6 4.855 -4.692 -1.446 62 HE22 GLN 6 HE22 GLN 6 4.274 -5.779 -2.654 63 HN MK8 7 HN MK8 7 -0.536 -1.471 1.080 64 HB MK8 7 HB11 MK8 7 -3.026 -1.748 3.642 65 HBA MK8 7 HB12 MK8 7 -2.797 -0.546 2.397 66 HD MK8 7 HD11 MK8 7 0.175 -2.403 4.411 67 HDA MK8 7 HD12 MK8 7 -1.479 -2.431 4.961 68 HE MK8 7 HE1 MK8 7 -0.733 -1.507 6.987 69 HG MK8 7 HG11 MK8 7 -1.224 0.109 3.938 70 HGA MK8 7 HG12 MK8 7 -0.260 -0.886 2.862 71 HB1 MK8 7 HB21 MK8 7 -0.974 -4.076 2.711 72 HB1A MK8 7 HB22 MK8 7 -2.408 -4.707 1.902 73 HB1B MK8 7 HB23 MK8 7 -2.561 -3.904 3.464 74 H LEU 8 HN LEU 8 -2.683 -0.958 -0.119 75 HA LEU 8 HA LEU 8 -5.482 -0.988 -0.404 76 HB2 LEU 8 HB2 LEU 8 -3.591 0.656 -1.284 77 HB3 LEU 8 HB1 LEU 8 -3.669 -0.336 -2.711 78 HG LEU 8 HG LEU 8 -4.881 1.699 -3.081 79 HD11 LEU 8 HD11 LEU 8 -6.842 -0.564 -2.828 80 HD12 LEU 8 HD12 LEU 8 -5.930 -0.074 -4.256 81 HD13 LEU 8 HD13 LEU 8 -7.193 0.976 -3.614 82 HD21 LEU 8 HD21 LEU 8 -6.956 2.246 -1.742 83 HD22 LEU 8 HD22 LEU 8 -5.399 2.526 -0.965 84 HD23 LEU 8 HD23 LEU 8 -6.352 1.104 -0.541 85 H GLN 9 HN GLN 9 -2.912 -2.840 -1.978 86 HA GLN 9 HA GLN 9 -4.604 -4.102 -3.941 87 HB2 GLN 9 HB2 GLN 9 -1.701 -4.360 -3.240 88 HB3 GLN 9 HB1 GLN 9 -2.459 -5.475 -4.365 89 HG2 GLN 9 HG2 GLN 9 -2.413 -2.477 -4.695 90 HG3 GLN 9 HG1 GLN 9 -1.265 -3.581 -5.441 91 HE21 GLN 9 HE21 GLN 9 -1.683 -3.837 -7.520 92 HE22 GLN 9 HE22 GLN 9 -3.247 -3.936 -8.248 93 H ASP 10 HN ASP 10 -2.675 -5.451 -1.191 94 HA ASP 10 HA ASP 10 -3.633 -8.090 -1.455 95 HB2 ASP 10 HB2 ASP 10 -1.471 -7.495 -0.416 96 HB3 ASP 10 HB1 ASP 10 -2.315 -6.866 0.989 97 H SER 11 HN SER 11 -5.525 -5.509 -0.395 98 HA SER 11 HA SER 11 -6.966 -6.908 1.719 99 HB2 SER 11 HB2 SER 11 -7.367 -4.182 0.458 100 HB3 SER 11 HB1 SER 11 -8.411 -4.824 1.725 101 HG SER 11 HG SER 11 -6.921 -4.413 3.143 102 HN1 NH2 12 HN1 NH2 12 -9.356 -5.340 -0.340 103 HN2 NH2 12 HN2 NH2 12 -9.922 -6.793 -1.078
Contact the webmaster for help, if required. Monday, June 3, 2024 4:27:03 PM GMT (wattos1)