NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | stage | position | program | type |
1450 | 1ale | cing | 1-original | 4 | MR format | nomenclature mapping |
Entry H atom name Orig H atom name Start of MODEL 1 Raw file had 150 H/Q atoms Start of MODEL 1 1 1H ALA 1 1H ALA 1 10.228 6.675 -6.503 2 2H ALA 1 2H ALA 1 11.789 6.592 -7.123 3 3H ALA 1 3H ALA 1 10.918 5.180 -6.846 4 HA ALA 1 HA ALA 1 12.201 5.125 -5.034 5 1HB ALA 1 2HB ALA 1 13.427 7.234 -5.702 6 2HB ALA 1 3HB ALA 1 12.084 8.233 -5.097 7 3HB ALA 1 1HB ALA 1 13.063 7.269 -3.966 8 H LEU 2 H LEU 2 11.952 5.860 -2.696 9 HA LEU 2 HA LEU 2 10.484 5.424 -0.879 10 1HB LEU 2 1HB LEU 2 8.553 7.367 -2.307 11 2HB LEU 2 2HB LEU 2 8.608 7.017 -0.591 12 HG LEU 2 HG LEU 2 11.229 8.038 -1.359 13 1HD1 LEU 2 3HD2 LEU 2 9.933 9.076 -3.331 14 2HD1 LEU 2 1HD2 LEU 2 8.940 9.960 -2.168 15 3HD1 LEU 2 2HD2 LEU 2 10.695 10.274 -2.256 16 1HD2 LEU 2 2HD1 LEU 2 10.104 8.152 0.923 17 2HD2 LEU 2 3HD1 LEU 2 10.697 9.742 0.382 18 3HD2 LEU 2 1HD1 LEU 2 8.963 9.351 0.287 19 H ASP 3 H ASP 3 10.480 3.611 -2.841 20 HA ASP 3 HA ASP 3 7.623 3.025 -3.546 21 1HB ASP 3 1HB ASP 3 9.909 2.517 -4.960 22 2HB ASP 3 2HB ASP 3 9.940 1.051 -4.006 23 H LYS 4 H LYS 4 9.703 2.311 -0.977 24 HA LYS 4 HA LYS 4 8.380 -0.295 -0.286 25 1HB LYS 4 1HB LYS 4 10.516 1.526 0.896 26 2HB LYS 4 2HB LYS 4 9.625 0.555 2.060 27 1HG LYS 4 1HG LYS 4 10.713 -0.865 -0.438 28 2HG LYS 4 2HG LYS 4 11.880 -0.343 0.775 29 1HD LYS 4 1HD LYS 4 9.939 -1.657 2.329 30 2HD LYS 4 2HD LYS 4 9.836 -2.550 0.799 31 1HE LYS 4 1HE LYS 4 12.498 -1.972 2.291 32 2HE LYS 4 2HE LYS 4 11.630 -3.513 2.377 33 1HZ LYS 4 1HZ LYS 4 11.714 -3.372 -0.198 34 2HZ LYS 4 2HZ LYS 4 12.980 -2.297 0.061 35 3HZ LYS 4 3HZ LYS 4 13.074 -3.865 0.659 36 H LEU 5 H LEU 5 8.058 3.088 0.463 37 HA LEU 5 HA LEU 5 6.013 2.513 2.600 38 1HB LEU 5 1HB LEU 5 7.318 5.002 1.415 39 2HB LEU 5 2HB LEU 5 5.733 5.214 2.133 40 HG LEU 5 HG LEU 5 7.239 5.802 3.850 41 1HD1 LEU 5 2HD1 LEU 5 5.444 4.245 4.665 42 2HD1 LEU 5 3HD1 LEU 5 6.513 2.844 4.409 43 3HD1 LEU 5 1HD1 LEU 5 6.921 4.072 5.632 44 1HD2 LEU 5 2HD2 LEU 5 8.900 3.256 3.238 45 2HD2 LEU 5 3HD2 LEU 5 9.379 4.943 2.929 46 3HD2 LEU 5 1HD2 LEU 5 9.208 4.376 4.594 47 H LYS 6 H LYS 6 6.085 3.579 -0.734 48 HA LYS 6 HA LYS 6 3.195 4.238 -0.761 49 1HB LYS 6 1HB LYS 6 5.140 3.611 -3.098 50 2HB LYS 6 2HB LYS 6 3.541 4.317 -3.300 51 1HG LYS 6 1HG LYS 6 4.213 6.432 -2.371 52 2HG LYS 6 2HG LYS 6 5.487 5.717 -1.386 53 1HD LYS 6 1HD LYS 6 6.966 6.394 -2.987 54 2HD LYS 6 2HD LYS 6 6.249 5.229 -4.118 55 1HE LYS 6 1HE LYS 6 4.457 7.583 -3.842 56 2HE LYS 6 2HE LYS 6 6.082 8.122 -4.294 57 1HZ LYS 6 3HZ LYS 6 5.893 6.061 -5.913 58 2HZ LYS 6 1HZ LYS 6 4.249 6.378 -5.759 59 3HZ LYS 6 2HZ LYS 6 5.287 7.576 -6.319 60 H GLU 7 H GLU 7 5.123 1.458 -1.692 61 HA GLU 7 HA GLU 7 2.816 -0.144 -2.637 62 1HB GLU 7 1HB GLU 7 5.691 -0.654 -1.774 63 2HB GLU 7 2HB GLU 7 4.625 -2.037 -1.734 64 1HG GLU 7 1HG GLU 7 5.232 -0.314 -4.242 65 2HG GLU 7 2HG GLU 7 5.939 -1.874 -3.903 66 H PHE 8 H PHE 8 4.029 0.730 0.476 67 HA PHE 8 HA PHE 8 2.837 -1.564 1.922 68 1HB PHE 8 1HB PHE 8 4.707 -0.027 2.814 69 2HB PHE 8 2HB PHE 8 3.562 1.278 2.939 70 HD1 PHE 8 HD1 PHE 8 1.512 0.978 4.527 71 HD2 PHE 8 HD2 PHE 8 5.015 -1.506 4.698 72 HE1 PHE 8 HE1 PHE 8 0.952 0.348 6.837 73 HE2 PHE 8 HE2 PHE 8 4.463 -2.109 7.023 74 HZ PHE 8 HZ PHE 8 2.437 -1.178 8.101 75 H GLY 9 H GLY 9 1.846 1.747 1.241 76 1HA GLY 9 1HA GLY 9 -0.729 1.578 2.679 77 2HA GLY 9 2HA GLY 9 -0.335 2.767 1.421 78 H ASN 10 H ASN 10 0.341 0.382 -0.395 79 HA ASN 10 HA ASN 10 -2.428 0.011 -1.448 80 1HB ASN 10 1HB ASN 10 -0.257 0.158 -2.855 81 2HB ASN 10 2HB ASN 10 0.232 -1.402 -2.240 82 1HD2 ASN 10 1HD2 ASN 10 -3.066 -1.855 -4.558 83 2HD2 ASN 10 2HD2 ASN 10 -3.152 -0.806 -3.039 84 H THR 11 H THR 11 -0.367 -1.710 0.706 85 HA THR 11 HA THR 11 -1.975 -4.232 0.571 86 HB THR 11 HB THR 11 0.225 -3.088 2.344 87 HG1 THR 11 HG1 THR 11 1.100 -5.118 1.892 88 1HG2 THR 11 3HG2 THR 11 -1.408 -5.578 3.226 89 2HG2 THR 11 1HG2 THR 11 0.138 -5.050 3.934 90 3HG2 THR 11 2HG2 THR 11 -1.298 -4.048 4.130 91 H LEU 12 H LEU 12 -1.697 -1.533 2.839 92 HA LEU 12 HA LEU 12 -3.914 -2.223 4.545 93 1HB LEU 12 1HB LEU 12 -2.341 -0.274 4.928 94 2HB LEU 12 2HB LEU 12 -3.022 0.566 3.551 95 HG LEU 12 HG LEU 12 -4.885 -0.179 5.847 96 1HD1 LEU 12 3HD2 LEU 12 -2.792 0.901 6.894 97 2HD1 LEU 12 1HD2 LEU 12 -3.096 2.346 5.925 98 3HD1 LEU 12 2HD2 LEU 12 -4.289 1.831 7.149 99 1HD2 LEU 12 2HD1 LEU 12 -5.756 0.876 3.701 100 2HD2 LEU 12 3HD1 LEU 12 -6.063 1.896 5.128 101 3HD2 LEU 12 1HD1 LEU 12 -4.742 2.298 4.004 102 H GLU 13 H GLU 13 -3.990 -0.464 1.490 103 HA GLU 13 HA GLU 13 -6.896 0.060 1.617 104 1HB GLU 13 1HB GLU 13 -4.811 -0.045 -0.646 105 2HB GLU 13 2HB GLU 13 -6.497 0.221 -1.018 106 1HG GLU 13 1HG GLU 13 -6.445 2.448 -0.322 107 2HG GLU 13 2HG GLU 13 -5.488 2.115 1.100 108 H ASP 14 H ASP 14 -5.003 -2.248 -0.296 109 HA ASP 14 HA ASP 14 -7.102 -3.923 -1.212 110 1HB ASP 14 1HB ASP 14 -4.185 -4.337 -0.560 111 2HB ASP 14 2HB ASP 14 -5.148 -5.801 -0.468 112 H LYS 15 H LYS 15 -6.048 -3.534 2.050 113 HA LYS 15 HA LYS 15 -7.090 -5.994 3.163 114 1HB LYS 15 1HB LYS 15 -6.428 -3.245 4.166 115 2HB LYS 15 2HB LYS 15 -7.734 -3.980 5.085 116 1HG LYS 15 1HG LYS 15 -5.569 -5.974 4.648 117 2HG LYS 15 2HG LYS 15 -4.889 -4.487 5.306 118 1HD LYS 15 1HD LYS 15 -6.964 -4.770 7.047 119 2HD LYS 15 2HD LYS 15 -6.895 -6.456 6.499 120 1HE LYS 15 1HE LYS 15 -4.224 -5.129 7.176 121 2HE LYS 15 2HE LYS 15 -5.275 -5.535 8.541 122 1HZ LYS 15 3HZ LYS 15 -5.021 -7.591 6.488 123 2HZ LYS 15 1HZ LYS 15 -3.648 -7.280 7.408 124 3HZ LYS 15 2HZ LYS 15 -5.081 -7.730 8.163 125 H ALA 16 H ALA 16 -8.750 -2.876 2.763 126 HA ALA 16 HA ALA 16 -11.345 -4.450 2.573 127 1HB ALA 16 2HB ALA 16 -11.068 -3.844 5.018 128 2HB ALA 16 3HB ALA 16 -10.866 -2.128 4.593 129 3HB ALA 16 1HB ALA 16 -12.426 -2.941 4.321 130 NH1 ARG 17 NH2 ARG 17 -10.005 0.052 -6.398 131 NH2 ARG 17 NH1 ARG 17 -8.717 1.831 -6.083 132 H ARG 17 H ARG 17 -9.894 -3.326 0.581 133 HA ARG 17 HA ARG 17 -11.492 -0.851 -0.127 134 1HB ARG 17 1HB ARG 17 -9.090 -0.860 -0.786 135 2HB ARG 17 2HB ARG 17 -9.260 -2.383 -1.639 136 1HG ARG 17 1HG ARG 17 -11.135 -0.883 -3.056 137 2HG ARG 17 2HG ARG 17 -10.102 0.425 -2.488 138 1HD ARG 17 1HD ARG 17 -8.224 -1.500 -3.400 139 2HD ARG 17 2HD ARG 17 -9.577 -1.679 -4.547 140 HE ARG 17 HE ARG 17 -8.060 0.891 -3.973 141 1HH1 ARG 17 2HH2 ARG 17 -10.304 -0.831 -5.985 142 2HH1 ARG 17 1HH2 ARG 17 -10.265 0.477 -7.286 143 1HH2 ARG 17 1HH1 ARG 17 -8.064 2.260 -5.425 144 2HH2 ARG 17 2HH1 ARG 17 -9.049 2.161 -6.987 145 H GLU 18 H GLU 18 -11.081 -4.194 -1.112 146 HA GLU 18 HA GLU 18 -12.217 -5.424 -2.830 147 1HB GLU 18 1HB GLU 18 -14.899 -5.033 -2.353 148 2HB GLU 18 2HB GLU 18 -13.874 -6.057 -1.377 149 1HG GLU 18 2HG GLU 18 -14.861 -4.847 0.361 150 2HG GLU 18 1HG GLU 18 -13.518 -3.769 0.084 Start of MODEL 2 Raw file had 150 H/Q atoms Start of MODEL 2 1 1H ALA 1 3H ALA 1 10.077 7.414 -6.379 2 2H ALA 1 1H ALA 1 11.597 7.209 -7.069 3 3H ALA 1 2H ALA 1 10.575 5.887 -6.878 4 HA ALA 1 HA ALA 1 11.995 5.568 -5.166 5 1HB ALA 1 2HB ALA 1 13.249 7.724 -5.592 6 2HB ALA 1 3HB ALA 1 11.943 8.661 -4.827 7 3HB ALA 1 1HB ALA 1 12.929 7.541 -3.856 8 H LEU 2 H LEU 2 11.824 6.037 -2.740 9 HA LEU 2 HA LEU 2 10.399 5.409 -0.944 10 1HB LEU 2 1HB LEU 2 8.449 7.508 -2.100 11 2HB LEU 2 2HB LEU 2 8.532 6.961 -0.438 12 HG LEU 2 HG LEU 2 11.146 8.058 -1.157 13 1HD1 LEU 2 2HD1 LEU 2 9.916 9.285 -2.973 14 2HD1 LEU 2 3HD1 LEU 2 8.766 9.941 -1.783 15 3HD1 LEU 2 1HD1 LEU 2 10.483 10.405 -1.721 16 1HD2 LEU 2 2HD2 LEU 2 8.932 9.082 0.761 17 2HD2 LEU 2 3HD2 LEU 2 10.303 8.025 1.180 18 3HD2 LEU 2 1HD2 LEU 2 10.606 9.700 0.706 19 H ASP 3 H ASP 3 10.350 3.810 -3.073 20 HA ASP 3 HA ASP 3 7.462 3.252 -3.701 21 1HB ASP 3 1HB ASP 3 10.027 2.698 -5.002 22 2HB ASP 3 2HB ASP 3 9.320 1.142 -4.632 23 H LYS 4 H LYS 4 9.695 2.320 -1.345 24 HA LYS 4 HA LYS 4 8.358 -0.312 -0.784 25 1HB LYS 4 1HB LYS 4 10.585 1.362 0.409 26 2HB LYS 4 2HB LYS 4 9.681 0.421 1.587 27 1HG LYS 4 1HG LYS 4 10.306 -1.276 -0.772 28 2HG LYS 4 2HG LYS 4 11.776 -0.486 -0.204 29 1HD LYS 4 1HD LYS 4 11.767 -2.470 1.050 30 2HD LYS 4 2HD LYS 4 10.944 -1.391 2.193 31 1HE LYS 4 1HE LYS 4 8.820 -2.357 1.845 32 2HE LYS 4 2HE LYS 4 9.124 -2.717 0.139 33 1HZ LYS 4 3HZ LYS 4 10.772 -4.134 2.103 34 2HZ LYS 4 1HZ LYS 4 9.155 -4.580 1.974 35 3HZ LYS 4 2HZ LYS 4 10.159 -4.655 0.626 36 H LEU 5 H LEU 5 8.124 3.016 0.212 37 HA LEU 5 HA LEU 5 6.114 2.390 2.343 38 1HB LEU 5 1HB LEU 5 7.370 4.878 1.150 39 2HB LEU 5 2HB LEU 5 5.743 5.097 1.764 40 HG LEU 5 HG LEU 5 7.121 5.756 3.554 41 1HD1 LEU 5 2HD1 LEU 5 5.320 4.173 4.307 42 2HD1 LEU 5 3HD1 LEU 5 6.436 2.794 4.152 43 3HD1 LEU 5 1HD1 LEU 5 6.740 4.064 5.362 44 1HD2 LEU 5 2HD2 LEU 5 8.876 3.238 3.110 45 2HD2 LEU 5 3HD2 LEU 5 9.331 4.929 2.783 46 3HD2 LEU 5 1HD2 LEU 5 9.076 4.400 4.450 47 H LYS 6 H LYS 6 6.065 3.376 -1.008 48 HA LYS 6 HA LYS 6 3.157 3.944 -0.997 49 1HB LYS 6 1HB LYS 6 5.060 3.254 -3.351 50 2HB LYS 6 2HB LYS 6 3.440 3.910 -3.543 51 1HG LYS 6 1HG LYS 6 4.085 6.086 -2.749 52 2HG LYS 6 2HG LYS 6 5.391 5.453 -1.750 53 1HD LYS 6 1HD LYS 6 6.814 6.110 -3.412 54 2HD LYS 6 2HD LYS 6 6.144 4.833 -4.446 55 1HE LYS 6 1HE LYS 6 4.466 6.303 -5.426 56 2HE LYS 6 2HE LYS 6 4.644 7.524 -4.156 57 1HZ LYS 6 3HZ LYS 6 7.091 7.597 -4.968 58 2HZ LYS 6 1HZ LYS 6 6.480 6.905 -6.373 59 3HZ LYS 6 2HZ LYS 6 5.895 8.390 -5.844 60 H GLU 7 H GLU 7 5.146 1.178 -1.826 61 HA GLU 7 HA GLU 7 2.911 -0.543 -2.697 62 1HB GLU 7 1HB GLU 7 5.732 -1.021 -1.580 63 2HB GLU 7 2HB GLU 7 4.660 -2.384 -1.789 64 1HG GLU 7 1HG GLU 7 5.288 -0.489 -4.152 65 2HG GLU 7 2HG GLU 7 6.391 -1.773 -3.727 66 H PHE 8 H PHE 8 4.074 0.515 0.386 67 HA PHE 8 HA PHE 8 2.895 -1.732 1.920 68 1HB PHE 8 1HB PHE 8 4.773 -0.163 2.741 69 2HB PHE 8 2HB PHE 8 3.626 1.143 2.836 70 HD1 PHE 8 HD2 PHE 8 2.246 -2.105 3.868 71 HD2 PHE 8 HD1 PHE 8 4.491 1.296 5.231 72 HE1 PHE 8 HE2 PHE 8 1.745 -2.702 6.207 73 HE2 PHE 8 HE1 PHE 8 3.959 0.713 7.561 74 HZ PHE 8 HZ PHE 8 2.607 -1.300 8.058 75 H GLY 9 H GLY 9 1.903 1.555 1.130 76 1HA GLY 9 1HA GLY 9 -0.647 1.447 2.616 77 2HA GLY 9 2HA GLY 9 -0.268 2.595 1.317 78 H ASN 10 H ASN 10 0.365 0.251 -0.491 79 HA ASN 10 HA ASN 10 -2.419 -0.189 -1.466 80 1HB ASN 10 1HB ASN 10 -0.291 -0.016 -2.931 81 2HB ASN 10 2HB ASN 10 0.250 -1.557 -2.312 82 1HD2 ASN 10 1HD2 ASN 10 -3.044 -1.881 -4.709 83 2HD2 ASN 10 2HD2 ASN 10 -3.051 -0.617 -3.363 84 H THR 11 H THR 11 -0.299 -1.850 0.670 85 HA THR 11 HA THR 11 -1.851 -4.407 0.574 86 HB THR 11 HB THR 11 0.345 -3.192 2.299 87 HG1 THR 11 HG1 THR 11 1.244 -5.222 1.887 88 1HG2 THR 11 3HG2 THR 11 -1.235 -5.679 3.277 89 2HG2 THR 11 1HG2 THR 11 0.316 -5.111 3.942 90 3HG2 THR 11 2HG2 THR 11 -1.132 -4.124 4.135 91 H LEU 12 H LEU 12 -1.615 -1.681 2.811 92 HA LEU 12 HA LEU 12 -3.802 -2.381 4.542 93 1HB LEU 12 1HB LEU 12 -2.285 -0.383 4.869 94 2HB LEU 12 2HB LEU 12 -2.987 0.404 3.470 95 HG LEU 12 HG LEU 12 -5.260 0.370 4.778 96 1HD1 LEU 12 2HD1 LEU 12 -4.579 -1.309 6.517 97 2HD1 LEU 12 3HD1 LEU 12 -3.337 -0.195 7.139 98 3HD1 LEU 12 1HD1 LEU 12 -5.063 0.222 7.270 99 1HD2 LEU 12 2HD2 LEU 12 -2.907 2.106 5.813 100 2HD2 LEU 12 3HD2 LEU 12 -4.011 2.494 4.470 101 3HD2 LEU 12 1HD2 LEU 12 -4.635 2.436 6.122 102 H GLU 13 H GLU 13 -3.967 -0.697 1.446 103 HA GLU 13 HA GLU 13 -6.890 -0.250 1.631 104 1HB GLU 13 1HB GLU 13 -4.861 -0.297 -0.689 105 2HB GLU 13 2HB GLU 13 -6.560 -0.034 -0.995 106 1HG GLU 13 1HG GLU 13 -6.464 2.191 -0.340 107 2HG GLU 13 2HG GLU 13 -5.553 1.849 1.110 108 H ASP 14 H ASP 14 -4.927 -2.510 -0.266 109 HA ASP 14 HA ASP 14 -7.004 -4.250 -1.154 110 1HB ASP 14 1HB ASP 14 -4.058 -4.575 -0.559 111 2HB ASP 14 2HB ASP 14 -4.977 -6.064 -0.461 112 H LYS 15 H LYS 15 -5.919 -3.780 2.077 113 HA LYS 15 HA LYS 15 -6.621 -6.375 3.203 114 1HB LYS 15 1HB LYS 15 -6.136 -5.366 5.223 115 2HB LYS 15 2HB LYS 15 -5.549 -4.047 4.220 116 1HG LYS 15 1HG LYS 15 -7.762 -2.853 4.429 117 2HG LYS 15 2HG LYS 15 -8.456 -4.230 5.282 118 1HD LYS 15 1HD LYS 15 -6.471 -2.108 6.212 119 2HD LYS 15 2HD LYS 15 -7.959 -2.670 6.998 120 1HE LYS 15 1HE LYS 15 -6.562 -5.061 7.011 121 2HE LYS 15 2HE LYS 15 -5.182 -3.952 7.048 122 1HZ LYS 15 3HZ LYS 15 -7.440 -3.367 8.832 123 2HZ LYS 15 1HZ LYS 15 -6.421 -4.646 9.227 124 3HZ LYS 15 2HZ LYS 15 -5.794 -3.096 9.047 125 H ALA 16 H ALA 16 -8.567 -3.474 2.672 126 HA ALA 16 HA ALA 16 -11.034 -5.218 2.738 127 1HB ALA 16 2HB ALA 16 -10.665 -4.644 5.174 128 2HB ALA 16 3HB ALA 16 -10.613 -2.909 4.781 129 3HB ALA 16 1HB ALA 16 -12.122 -3.830 4.575 130 NH1 ARG 17 NH2 ARG 17 -10.329 2.872 -3.742 131 NH2 ARG 17 NH1 ARG 17 -9.401 1.232 -4.913 132 H ARG 17 H ARG 17 -9.903 -4.071 0.641 133 HA ARG 17 HA ARG 17 -12.184 -2.313 -0.190 134 1HB ARG 17 1HB ARG 17 -10.180 -0.840 0.851 135 2HB ARG 17 2HB ARG 17 -9.348 -1.189 -0.653 136 1HG ARG 17 1HG ARG 17 -11.711 -0.248 -1.740 137 2HG ARG 17 2HG ARG 17 -11.845 0.524 -0.163 138 1HD ARG 17 1HD ARG 17 -10.663 2.182 -1.327 139 2HD ARG 17 2HD ARG 17 -9.279 1.265 -0.677 140 HE ARG 17 HE ARG 17 -9.305 -0.059 -2.890 141 1HH1 ARG 17 2HH2 ARG 17 -10.641 3.144 -2.809 142 2HH1 ARG 17 1HH2 ARG 17 -10.355 3.395 -4.616 143 1HH2 ARG 17 1HH1 ARG 17 -9.028 0.284 -4.837 144 2HH2 ARG 17 2HH1 ARG 17 -9.479 1.843 -5.723 145 H GLU 18 H GLU 18 -11.379 -4.879 -0.780 146 HA GLU 18 HA GLU 18 -10.634 -6.290 -2.564 147 1HB GLU 18 1HB GLU 18 -11.628 -4.877 -4.840 148 2HB GLU 18 2HB GLU 18 -12.466 -6.090 -3.902 149 1HG GLU 18 2HG GLU 18 -13.363 -4.163 -2.372 150 2HG GLU 18 1HG GLU 18 -12.634 -3.023 -3.475 Start of MODEL 3 Raw file had 150 H/Q atoms Start of MODEL 3 1 1H ALA 1 1H ALA 1 10.241 7.153 -6.244 2 2H ALA 1 2H ALA 1 11.701 6.845 -7.019 3 3H ALA 1 3H ALA 1 10.586 5.605 -6.805 4 HA ALA 1 HA ALA 1 12.042 5.117 -5.171 5 1HB ALA 1 2HB ALA 1 13.480 7.145 -5.635 6 2HB ALA 1 3HB ALA 1 12.317 8.192 -4.786 7 3HB ALA 1 1HB ALA 1 13.237 6.961 -3.887 8 H LEU 2 H LEU 2 12.055 5.599 -2.720 9 HA LEU 2 HA LEU 2 10.678 5.095 -0.849 10 1HB LEU 2 1HB LEU 2 8.843 7.332 -1.932 11 2HB LEU 2 2HB LEU 2 8.953 6.782 -0.271 12 HG LEU 2 HG LEU 2 11.609 7.681 -1.134 13 1HD1 LEU 2 3HD2 LEU 2 10.227 9.101 -2.786 14 2HD1 LEU 2 1HD2 LEU 2 9.425 9.861 -1.407 15 3HD1 LEU 2 2HD2 LEU 2 11.185 10.061 -1.631 16 1HD2 LEU 2 2HD1 LEU 2 10.715 7.518 1.244 17 2HD2 LEU 2 3HD1 LEU 2 11.388 9.127 0.883 18 3HD2 LEU 2 1HD1 LEU 2 9.626 8.878 0.915 19 H ASP 3 H ASP 3 10.404 3.489 -2.954 20 HA ASP 3 HA ASP 3 7.465 3.178 -3.488 21 1HB ASP 3 1HB ASP 3 9.931 2.380 -4.846 22 2HB ASP 3 2HB ASP 3 9.107 0.895 -4.427 23 H LYS 4 H LYS 4 9.591 2.159 -1.108 24 HA LYS 4 HA LYS 4 8.107 -0.388 -0.514 25 1HB LYS 4 1HB LYS 4 10.400 1.207 0.692 26 2HB LYS 4 2HB LYS 4 9.460 0.267 1.841 27 1HG LYS 4 1HG LYS 4 10.328 -1.170 -0.720 28 2HG LYS 4 2HG LYS 4 11.606 -0.741 0.415 29 1HD LYS 4 1HD LYS 4 10.388 -2.059 2.203 30 2HD LYS 4 2HD LYS 4 9.082 -2.409 1.054 31 1HE LYS 4 1HE LYS 4 12.053 -3.245 0.726 32 2HE LYS 4 2HE LYS 4 10.703 -4.338 1.068 33 1HZ LYS 4 2HZ LYS 4 9.673 -3.423 -1.050 34 2HZ LYS 4 3HZ LYS 4 11.184 -2.774 -1.400 35 3HZ LYS 4 1HZ LYS 4 11.004 -4.436 -1.220 36 H LEU 5 H LEU 5 8.025 2.974 0.392 37 HA LEU 5 HA LEU 5 5.999 2.400 2.558 38 1HB LEU 5 1HB LEU 5 7.564 4.816 1.588 39 2HB LEU 5 2HB LEU 5 5.986 5.167 2.265 40 HG LEU 5 HG LEU 5 7.358 5.446 4.118 41 1HD1 LEU 5 2HD1 LEU 5 5.537 3.813 4.691 42 2HD1 LEU 5 3HD1 LEU 5 6.612 2.446 4.307 43 3HD1 LEU 5 1HD1 LEU 5 6.982 3.521 5.676 44 1HD2 LEU 5 2HD2 LEU 5 9.034 2.980 3.265 45 2HD2 LEU 5 3HD2 LEU 5 9.525 4.690 3.171 46 3HD2 LEU 5 1HD2 LEU 5 9.301 3.933 4.751 47 H LYS 6 H LYS 6 6.088 3.503 -0.734 48 HA LYS 6 HA LYS 6 3.225 4.331 -0.694 49 1HB LYS 6 1HB LYS 6 5.085 3.640 -3.079 50 2HB LYS 6 2HB LYS 6 3.536 4.461 -3.222 51 1HG LYS 6 1HG LYS 6 4.380 6.501 -2.273 52 2HG LYS 6 2HG LYS 6 5.614 5.676 -1.325 53 1HD LYS 6 1HD LYS 6 7.126 6.226 -2.944 54 2HD LYS 6 2HD LYS 6 6.250 5.222 -4.116 55 1HE LYS 6 1HE LYS 6 4.537 7.422 -4.024 56 2HE LYS 6 2HE LYS 6 6.075 8.235 -3.696 57 1HZ LYS 6 2HZ LYS 6 5.844 6.264 -5.896 58 2HZ LYS 6 3HZ LYS 6 5.423 7.879 -6.105 59 3HZ LYS 6 1HZ LYS 6 6.996 7.469 -5.676 60 H GLU 7 H GLU 7 5.018 1.509 -1.831 61 HA GLU 7 HA GLU 7 2.607 0.012 -2.658 62 1HB GLU 7 1HB GLU 7 5.464 -0.758 -1.818 63 2HB GLU 7 2HB GLU 7 4.282 -2.012 -2.100 64 1HG GLU 7 1HG GLU 7 5.652 -0.169 -4.109 65 2HG GLU 7 2HG GLU 7 5.393 -1.893 -4.208 66 H PHE 8 H PHE 8 4.023 0.767 0.389 67 HA PHE 8 HA PHE 8 2.793 -1.418 1.941 68 1HB PHE 8 1HB PHE 8 4.634 0.172 2.785 69 2HB PHE 8 2HB PHE 8 3.491 1.485 2.793 70 HD1 PHE 8 HD2 PHE 8 1.733 -1.449 3.906 71 HD2 PHE 8 HD1 PHE 8 4.592 1.482 5.210 72 HE1 PHE 8 HE2 PHE 8 1.069 -1.832 6.249 73 HE2 PHE 8 HE1 PHE 8 3.905 1.115 7.543 74 HZ PHE 8 HZ PHE 8 2.164 -0.563 8.073 75 H GLY 9 H GLY 9 1.774 1.843 1.084 76 1HA GLY 9 1HA GLY 9 -0.775 1.736 2.571 77 2HA GLY 9 2HA GLY 9 -0.402 2.874 1.260 78 H ASN 10 H ASN 10 0.236 0.516 -0.529 79 HA ASN 10 HA ASN 10 -2.550 0.072 -1.497 80 1HB ASN 10 1HB ASN 10 -0.424 0.243 -2.966 81 2HB ASN 10 2HB ASN 10 0.117 -1.298 -2.345 82 1HD2 ASN 10 1HD2 ASN 10 -1.441 -2.187 -5.507 83 2HD2 ASN 10 2HD2 ASN 10 0.143 -1.568 -4.786 84 H THR 11 H THR 11 -0.442 -1.579 0.656 85 HA THR 11 HA THR 11 -2.004 -4.132 0.557 86 HB THR 11 HB THR 11 0.174 -2.922 2.316 87 HG1 THR 11 HG1 THR 11 1.087 -4.944 1.898 88 1HG2 THR 11 3HG2 THR 11 -1.415 -5.428 3.234 89 2HG2 THR 11 1HG2 THR 11 0.120 -4.862 3.936 90 3HG2 THR 11 2HG2 THR 11 -1.335 -3.883 4.114 91 H LEU 12 H LEU 12 -1.780 -1.393 2.780 92 HA LEU 12 HA LEU 12 -3.989 -2.058 4.490 93 1HB LEU 12 1HB LEU 12 -2.488 -0.054 4.808 94 2HB LEU 12 2HB LEU 12 -3.154 0.704 3.376 95 HG LEU 12 HG LEU 12 -5.307 0.104 5.313 96 1HD1 LEU 12 2HD1 LEU 12 -3.453 0.291 6.999 97 2HD1 LEU 12 3HD1 LEU 12 -2.984 1.877 6.340 98 3HD1 LEU 12 1HD1 LEU 12 -4.566 1.665 7.126 99 1HD2 LEU 12 2HD2 LEU 12 -4.231 2.760 4.125 100 2HD2 LEU 12 3HD2 LEU 12 -5.598 1.794 3.517 101 3HD2 LEU 12 1HD2 LEU 12 -5.729 2.600 5.083 102 H GLU 13 H GLU 13 -4.118 -0.441 1.359 103 HA GLU 13 HA GLU 13 -7.044 0.033 1.536 104 1HB GLU 13 1HB GLU 13 -5.000 0.009 -0.773 105 2HB GLU 13 2HB GLU 13 -6.696 0.298 -1.077 106 1HG GLU 13 1HG GLU 13 -6.569 2.511 -0.387 107 2HG GLU 13 2HG GLU 13 -5.677 2.128 1.065 108 H ASP 14 H ASP 14 -5.026 -2.263 -0.247 109 HA ASP 14 HA ASP 14 -7.134 -3.967 -1.212 110 1HB ASP 14 1HB ASP 14 -4.191 -4.310 -0.611 111 2HB ASP 14 2HB ASP 14 -5.117 -5.795 -0.520 112 H LYS 15 H LYS 15 -6.057 -3.517 2.023 113 HA LYS 15 HA LYS 15 -6.973 -6.151 3.001 114 1HB LYS 15 1HB LYS 15 -5.941 -5.465 4.939 115 2HB LYS 15 2HB LYS 15 -5.418 -4.051 4.034 116 1HG LYS 15 1HG LYS 15 -7.165 -2.652 4.954 117 2HG LYS 15 2HG LYS 15 -8.199 -4.026 5.338 118 1HD LYS 15 1HD LYS 15 -6.019 -2.689 6.901 119 2HD LYS 15 2HD LYS 15 -7.463 -3.542 7.480 120 1HE LYS 15 1HE LYS 15 -4.895 -4.911 6.397 121 2HE LYS 15 2HE LYS 15 -5.371 -4.839 8.100 122 1HZ LYS 15 3HZ LYS 15 -7.601 -5.826 7.078 123 2HZ LYS 15 1HZ LYS 15 -6.519 -6.419 5.935 124 3HZ LYS 15 2HZ LYS 15 -6.312 -6.793 7.562 125 H ALA 16 H ALA 16 -8.442 -3.018 2.594 126 HA ALA 16 HA ALA 16 -11.094 -4.297 3.370 127 1HB ALA 16 2HB ALA 16 -10.240 -3.110 5.439 128 2HB ALA 16 3HB ALA 16 -10.041 -1.601 4.517 129 3HB ALA 16 1HB ALA 16 -11.666 -2.267 4.804 130 NH1 ARG 17 NH2 ARG 17 -7.825 -0.359 -3.872 131 NH2 ARG 17 NH1 ARG 17 -7.934 1.855 -3.948 132 H ARG 17 H ARG 17 -10.055 -3.913 0.898 133 HA ARG 17 HA ARG 17 -12.328 -2.239 -0.149 134 1HB ARG 17 1HB ARG 17 -10.052 -0.815 0.054 135 2HB ARG 17 2HB ARG 17 -9.521 -1.746 -1.334 136 1HG ARG 17 1HG ARG 17 -12.261 -0.546 -1.749 137 2HG ARG 17 2HG ARG 17 -11.046 0.669 -1.365 138 1HD ARG 17 1HD ARG 17 -10.099 -1.361 -3.374 139 2HD ARG 17 2HD ARG 17 -11.532 -0.442 -3.902 140 HE ARG 17 HE ARG 17 -10.266 1.686 -3.395 141 1HH1 ARG 17 2HH2 ARG 17 -8.371 -1.206 -3.709 142 2HH1 ARG 17 1HH2 ARG 17 -6.840 -0.255 -4.107 143 1HH2 ARG 17 1HH1 ARG 17 -8.572 2.646 -3.835 144 2HH2 ARG 17 2HH1 ARG 17 -6.943 1.839 -4.177 145 H GLU 18 H GLU 18 -11.735 -4.986 0.066 146 HA GLU 18 HA GLU 18 -11.411 -6.955 -1.256 147 1HB GLU 18 1HB GLU 18 -12.644 -6.335 -3.707 148 2HB GLU 18 2HB GLU 18 -13.449 -6.946 -2.281 149 1HG GLU 18 1HG GLU 18 -13.661 -4.307 -1.633 150 2HG GLU 18 2HG GLU 18 -13.375 -4.054 -3.337 Start of MODEL 4 Raw file had 150 H/Q atoms Start of MODEL 4 1 1H ALA 1 1H ALA 1 10.276 7.527 -6.053 2 2H ALA 1 2H ALA 1 11.826 7.542 -6.707 3 3H ALA 1 3H ALA 1 10.955 6.105 -6.640 4 HA ALA 1 HA ALA 1 12.271 5.763 -4.884 5 1HB ALA 1 2HB ALA 1 13.492 7.951 -5.232 6 2HB ALA 1 3HB ALA 1 12.163 8.843 -4.453 7 3HB ALA 1 1HB ALA 1 13.159 7.711 -3.506 8 H LEU 2 H LEU 2 12.065 6.121 -2.451 9 HA LEU 2 HA LEU 2 10.624 5.397 -0.705 10 1HB LEU 2 1HB LEU 2 8.730 7.587 -1.791 11 2HB LEU 2 2HB LEU 2 8.714 6.917 -0.172 12 HG LEU 2 HG LEU 2 11.374 8.054 -0.774 13 1HD1 LEU 2 2HD1 LEU 2 10.081 9.514 -2.361 14 2HD1 LEU 2 3HD1 LEU 2 8.963 9.983 -1.056 15 3HD1 LEU 2 1HD1 LEU 2 10.679 10.452 -0.980 16 1HD2 LEU 2 2HD2 LEU 2 9.214 8.774 1.334 17 2HD2 LEU 2 3HD2 LEU 2 10.605 7.684 1.558 18 3HD2 LEU 2 1HD2 LEU 2 10.882 9.412 1.318 19 H ASP 3 H ASP 3 10.598 3.915 -2.917 20 HA ASP 3 HA ASP 3 7.719 3.389 -3.609 21 1HB ASP 3 1HB ASP 3 10.378 2.749 -4.810 22 2HB ASP 3 2HB ASP 3 9.405 1.299 -4.704 23 H LYS 4 H LYS 4 9.925 2.341 -1.277 24 HA LYS 4 HA LYS 4 8.600 -0.324 -0.869 25 1HB LYS 4 1HB LYS 4 10.781 1.324 0.460 26 2HB LYS 4 2HB LYS 4 9.888 0.269 1.545 27 1HG LYS 4 1HG LYS 4 10.804 -1.017 -1.063 28 2HG LYS 4 2HG LYS 4 12.096 -0.509 0.022 29 1HD LYS 4 1HD LYS 4 10.606 -1.871 1.835 30 2HD LYS 4 2HD LYS 4 9.911 -2.617 0.382 31 1HE LYS 4 1HE LYS 4 11.787 -4.051 0.779 32 2HE LYS 4 2HE LYS 4 12.451 -2.933 -0.423 33 1HZ LYS 4 3HZ LYS 4 12.664 -2.420 2.495 34 2HZ LYS 4 1HZ LYS 4 13.821 -3.276 1.623 35 3HZ LYS 4 2HZ LYS 4 13.502 -1.668 1.245 36 H LEU 5 H LEU 5 8.321 2.950 0.283 37 HA LEU 5 HA LEU 5 6.309 2.155 2.373 38 1HB LEU 5 1HB LEU 5 7.644 4.720 1.453 39 2HB LEU 5 2HB LEU 5 6.027 4.915 2.102 40 HG LEU 5 HG LEU 5 7.445 5.332 3.938 41 1HD1 LEU 5 2HD1 LEU 5 5.587 3.747 4.531 42 2HD1 LEU 5 3HD1 LEU 5 6.649 2.352 4.220 43 3HD1 LEU 5 1HD1 LEU 5 7.008 3.471 5.556 44 1HD2 LEU 5 2HD2 LEU 5 9.099 2.812 3.209 45 2HD2 LEU 5 3HD2 LEU 5 9.618 4.510 3.063 46 3HD2 LEU 5 1HD2 LEU 5 9.351 3.815 4.665 47 H LYS 6 H LYS 6 6.312 3.341 -0.894 48 HA LYS 6 HA LYS 6 3.391 3.864 -0.908 49 1HB LYS 6 1HB LYS 6 5.335 3.236 -3.250 50 2HB LYS 6 2HB LYS 6 3.710 3.874 -3.453 51 1HG LYS 6 1HG LYS 6 4.323 6.049 -2.630 52 2HG LYS 6 2HG LYS 6 5.615 5.418 -1.612 53 1HD LYS 6 1HD LYS 6 7.133 5.899 -3.255 54 2HD LYS 6 2HD LYS 6 6.258 4.898 -4.430 55 1HE LYS 6 1HE LYS 6 4.580 7.218 -4.069 56 2HE LYS 6 2HE LYS 6 6.224 7.870 -4.155 57 1HZ LYS 6 1HZ LYS 6 6.279 5.998 -6.092 58 2HZ LYS 6 2HZ LYS 6 4.685 6.526 -6.194 59 3HZ LYS 6 3HZ LYS 6 5.947 7.628 -6.336 60 H GLU 7 H GLU 7 5.432 1.142 -1.733 61 HA GLU 7 HA GLU 7 3.348 -0.660 -2.727 62 1HB GLU 7 1HB GLU 7 5.170 -2.045 -2.780 63 2HB GLU 7 2HB GLU 7 6.108 -0.786 -2.015 64 1HG GLU 7 1HG GLU 7 5.822 -1.767 0.219 65 2HG GLU 7 2HG GLU 7 4.515 -2.808 -0.293 66 H PHE 8 H PHE 8 4.334 0.388 0.446 67 HA PHE 8 HA PHE 8 2.838 -1.672 1.948 68 1HB PHE 8 1HB PHE 8 4.737 -0.202 2.883 69 2HB PHE 8 2HB PHE 8 3.692 1.188 2.804 70 HD1 PHE 8 HD1 PHE 8 2.576 -2.209 3.956 71 HD2 PHE 8 HD2 PHE 8 3.593 1.800 5.122 72 HE1 PHE 8 HE1 PHE 8 1.761 -2.664 6.231 73 HE2 PHE 8 HE2 PHE 8 2.744 1.347 7.391 74 HZ PHE 8 HZ PHE 8 1.819 -0.882 7.949 75 H GLY 9 H GLY 9 2.127 1.619 0.928 76 1HA GLY 9 1HA GLY 9 -0.503 1.781 2.254 77 2HA GLY 9 2HA GLY 9 0.025 2.807 0.905 78 H ASN 10 H ASN 10 0.572 0.325 -0.723 79 HA ASN 10 HA ASN 10 -2.192 0.012 -1.806 80 1HB ASN 10 1HB ASN 10 0.006 -0.024 -3.176 81 2HB ASN 10 2HB ASN 10 0.416 -1.564 -2.458 82 1HD2 ASN 10 1HD2 ASN 10 -2.060 -1.490 -5.633 83 2HD2 ASN 10 2HD2 ASN 10 -1.479 0.080 -4.852 84 H THR 11 H THR 11 -0.268 -1.672 0.495 85 HA THR 11 HA THR 11 -1.983 -4.124 0.460 86 HB THR 11 HB THR 11 0.204 -2.958 2.239 87 HG1 THR 11 HG1 THR 11 1.014 -5.045 1.946 88 1HG2 THR 11 3HG2 THR 11 -1.556 -5.326 3.211 89 2HG2 THR 11 1HG2 THR 11 -0.014 -4.814 3.943 90 3HG2 THR 11 2HG2 THR 11 -1.416 -3.748 4.023 91 H LEU 12 H LEU 12 -1.669 -1.295 2.554 92 HA LEU 12 HA LEU 12 -3.961 -1.759 4.226 93 1HB LEU 12 1HB LEU 12 -2.346 0.166 4.502 94 2HB LEU 12 2HB LEU 12 -2.937 0.901 3.026 95 HG LEU 12 HG LEU 12 -5.054 0.449 5.116 96 1HD1 LEU 12 3HD2 LEU 12 -3.004 1.148 6.514 97 2HD1 LEU 12 1HD2 LEU 12 -2.933 2.654 5.593 98 3HD1 LEU 12 2HD2 LEU 12 -4.363 2.296 6.601 99 1HD2 LEU 12 2HD1 LEU 12 -5.418 1.698 2.929 100 2HD2 LEU 12 3HD1 LEU 12 -5.778 2.708 4.351 101 3HD2 LEU 12 1HD1 LEU 12 -4.257 2.930 3.454 102 H GLU 13 H GLU 13 -3.902 -0.246 1.038 103 HA GLU 13 HA GLU 13 -6.802 0.369 1.072 104 1HB GLU 13 1HB GLU 13 -4.693 0.078 -1.159 105 2HB GLU 13 2HB GLU 13 -6.360 0.428 -1.542 106 1HG GLU 13 1HG GLU 13 -6.138 2.676 -1.012 107 2HG GLU 13 2HG GLU 13 -5.323 2.358 0.499 108 H ASP 14 H ASP 14 -4.912 -2.085 -0.652 109 HA ASP 14 HA ASP 14 -7.043 -3.764 -1.511 110 1HB ASP 14 1HB ASP 14 -4.144 -4.217 -0.766 111 2HB ASP 14 2HB ASP 14 -5.154 -5.644 -0.646 112 H LYS 15 H LYS 15 -6.015 -3.179 1.725 113 HA LYS 15 HA LYS 15 -6.995 -5.653 2.910 114 1HB LYS 15 1HB LYS 15 -6.215 -2.906 3.869 115 2HB LYS 15 2HB LYS 15 -7.418 -3.669 4.898 116 1HG LYS 15 1HG LYS 15 -4.928 -5.277 4.044 117 2HG LYS 15 2HG LYS 15 -4.781 -4.065 5.314 118 1HD LYS 15 1HD LYS 15 -6.876 -5.408 6.364 119 2HD LYS 15 2HD LYS 15 -6.357 -6.690 5.251 120 1HE LYS 15 1HE LYS 15 -3.929 -6.386 6.177 121 2HE LYS 15 2HE LYS 15 -4.608 -5.346 7.439 122 1HZ LYS 15 2HZ LYS 15 -6.238 -7.286 7.808 123 2HZ LYS 15 3HZ LYS 15 -5.115 -8.214 6.967 124 3HZ LYS 15 1HZ LYS 15 -4.663 -7.426 8.382 125 H ALA 16 H ALA 16 -8.588 -2.549 2.343 126 HA ALA 16 HA ALA 16 -11.229 -4.002 2.813 127 1HB ALA 16 2HB ALA 16 -10.623 -2.782 4.954 128 2HB ALA 16 3HB ALA 16 -10.433 -1.258 4.056 129 3HB ALA 16 1HB ALA 16 -12.036 -2.017 4.203 130 NH1 ARG 17 NH2 ARG 17 -11.302 0.721 -6.050 131 NH2 ARG 17 NH1 ARG 17 -13.467 0.461 -5.641 132 H ARG 17 H ARG 17 -9.948 -3.490 0.459 133 HA ARG 17 HA ARG 17 -11.387 -1.191 -0.809 134 1HB ARG 17 1HB ARG 17 -9.175 -2.057 -1.690 135 2HB ARG 17 2HB ARG 17 -9.894 -3.619 -2.035 136 1HG ARG 17 1HG ARG 17 -9.704 -2.286 -4.145 137 2HG ARG 17 2HG ARG 17 -11.407 -2.542 -3.777 138 1HD ARG 17 1HD ARG 17 -10.670 -0.078 -2.440 139 2HD ARG 17 2HD ARG 17 -9.914 -0.021 -4.054 140 HE ARG 17 HE ARG 17 -12.874 -0.529 -3.534 141 1HH1 ARG 17 2HH2 ARG 17 -10.367 0.563 -5.672 142 2HH1 ARG 17 1HH2 ARG 17 -11.585 1.137 -6.935 143 1HH2 ARG 17 1HH1 ARG 17 -14.130 0.109 -4.948 144 2HH2 ARG 17 2HH1 ARG 17 -13.632 0.893 -6.547 145 H GLU 18 H GLU 18 -11.756 -4.674 -0.588 146 HA GLU 18 HA GLU 18 -13.498 -6.088 -1.420 147 1HB GLU 18 1HB GLU 18 -15.849 -4.626 -0.889 148 2HB GLU 18 2HB GLU 18 -15.017 -5.679 0.231 149 1HG GLU 18 1HG GLU 18 -13.602 -3.425 0.829 150 2HG GLU 18 2HG GLU 18 -14.961 -2.603 0.104 Start of MODEL 5 Raw file had 150 H/Q atoms Start of MODEL 5 1 1H ALA 1 2H ALA 1 10.105 5.945 -6.630 2 2H ALA 1 3H ALA 1 10.742 7.501 -6.676 3 3H ALA 1 1H ALA 1 11.621 6.214 -7.307 4 HA ALA 1 HA ALA 1 12.136 5.326 -5.284 5 1HB ALA 1 2HB ALA 1 13.362 7.476 -5.808 6 2HB ALA 1 3HB ALA 1 12.084 8.426 -5.014 7 3HB ALA 1 1HB ALA 1 13.113 7.332 -4.057 8 H LEU 2 H LEU 2 12.060 5.862 -2.862 9 HA LEU 2 HA LEU 2 10.712 5.286 -0.992 10 1HB LEU 2 1HB LEU 2 8.718 7.348 -2.142 11 2HB LEU 2 2HB LEU 2 8.848 6.844 -0.469 12 HG LEU 2 HG LEU 2 11.438 7.929 -1.313 13 1HD1 LEU 2 2HD1 LEU 2 10.123 9.123 -3.091 14 2HD1 LEU 2 3HD1 LEU 2 9.023 9.793 -1.861 15 3HD1 LEU 2 1HD1 LEU 2 10.739 10.265 -1.882 16 1HD2 LEU 2 2HD2 LEU 2 9.306 8.975 0.686 17 2HD2 LEU 2 3HD2 LEU 2 10.699 7.930 1.060 18 3HD2 LEU 2 1HD2 LEU 2 10.973 9.599 0.547 19 H ASP 3 H ASP 3 10.574 3.625 -3.074 20 HA ASP 3 HA ASP 3 7.695 3.077 -3.656 21 1HB ASP 3 1HB ASP 3 10.332 2.189 -4.727 22 2HB ASP 3 2HB ASP 3 9.325 0.792 -4.421 23 H LYS 4 H LYS 4 9.817 2.265 -1.163 24 HA LYS 4 HA LYS 4 8.433 -0.324 -0.508 25 1HB LYS 4 1HB LYS 4 10.697 1.350 0.625 26 2HB LYS 4 2HB LYS 4 9.784 0.450 1.827 27 1HG LYS 4 1HG LYS 4 10.549 -1.162 -0.632 28 2HG LYS 4 2HG LYS 4 11.918 -0.564 0.303 29 1HD LYS 4 1HD LYS 4 9.583 -2.035 1.656 30 2HD LYS 4 2HD LYS 4 10.829 -2.945 0.780 31 1HE LYS 4 1HE LYS 4 12.445 -1.193 2.255 32 2HE LYS 4 2HE LYS 4 11.095 -1.393 3.382 33 1HZ LYS 4 3HZ LYS 4 11.302 -3.850 2.974 34 2HZ LYS 4 1HZ LYS 4 12.747 -3.540 2.171 35 3HZ LYS 4 2HZ LYS 4 12.585 -3.138 3.795 36 H LEU 5 H LEU 5 8.242 3.048 0.343 37 HA LEU 5 HA LEU 5 6.271 2.451 2.548 38 1HB LEU 5 1HB LEU 5 7.659 4.927 1.444 39 2HB LEU 5 2HB LEU 5 6.097 5.190 2.196 40 HG LEU 5 HG LEU 5 7.560 5.610 3.959 41 1HD1 LEU 5 2HD1 LEU 5 5.852 3.912 4.675 42 2HD1 LEU 5 3HD1 LEU 5 6.972 2.585 4.277 43 3HD1 LEU 5 1HD1 LEU 5 7.358 3.722 5.592 44 1HD2 LEU 5 2HD2 LEU 5 9.309 3.199 3.094 45 2HD2 LEU 5 3HD2 LEU 5 9.710 4.926 2.922 46 3HD2 LEU 5 1HD2 LEU 5 9.604 4.212 4.534 47 H LYS 6 H LYS 6 6.260 3.497 -0.768 48 HA LYS 6 HA LYS 6 3.371 4.209 -0.706 49 1HB LYS 6 1HB LYS 6 5.233 3.553 -3.103 50 2HB LYS 6 2HB LYS 6 3.646 4.300 -3.245 51 1HG LYS 6 1HG LYS 6 4.406 6.394 -2.340 52 2HG LYS 6 2HG LYS 6 5.690 5.644 -1.396 53 1HD LYS 6 1HD LYS 6 7.099 6.388 -3.039 54 2HD LYS 6 2HD LYS 6 6.435 5.120 -4.088 55 1HE LYS 6 1HE LYS 6 4.413 7.132 -4.177 56 2HE LYS 6 2HE LYS 6 5.907 8.081 -4.171 57 1HZ LYS 6 2HZ LYS 6 6.683 6.331 -5.902 58 2HZ LYS 6 3HZ LYS 6 5.039 6.042 -6.108 59 3HZ LYS 6 1HZ LYS 6 5.661 7.581 -6.373 60 H GLU 7 H GLU 7 5.249 1.419 -1.753 61 HA GLU 7 HA GLU 7 2.910 -0.162 -2.620 62 1HB GLU 7 1HB GLU 7 5.778 -0.761 -1.735 63 2HB GLU 7 2HB GLU 7 4.664 -2.102 -1.836 64 1HG GLU 7 1HG GLU 7 5.612 -0.278 -4.146 65 2HG GLU 7 2HG GLU 7 5.946 -1.980 -3.949 66 H PHE 8 H PHE 8 4.233 0.678 0.460 67 HA PHE 8 HA PHE 8 2.930 -1.487 1.987 68 1HB PHE 8 1HB PHE 8 4.806 0.035 2.867 69 2HB PHE 8 2HB PHE 8 3.714 1.390 2.858 70 HD1 PHE 8 HD2 PHE 8 2.143 -1.756 3.952 71 HD2 PHE 8 HD1 PHE 8 4.432 1.632 5.275 72 HE1 PHE 8 HE2 PHE 8 1.360 -2.118 6.262 73 HE2 PHE 8 HE1 PHE 8 3.609 1.293 7.568 74 HZ PHE 8 HZ PHE 8 2.099 -0.602 8.076 75 H GLY 9 H GLY 9 2.021 1.832 1.202 76 1HA GLY 9 1HA GLY 9 -0.566 1.731 2.627 77 2HA GLY 9 2HA GLY 9 -0.132 2.913 1.376 78 H ASN 10 H ASN 10 0.503 0.604 -0.485 79 HA ASN 10 HA ASN 10 -2.271 0.251 -1.534 80 1HB ASN 10 1HB ASN 10 -0.107 0.457 -2.946 81 2HB ASN 10 2HB ASN 10 0.390 -1.123 -2.388 82 1HD2 ASN 10 1HD2 ASN 10 -1.574 -2.715 -4.889 83 2HD2 ASN 10 2HD2 ASN 10 -0.358 -2.898 -3.511 84 H THR 11 H THR 11 -0.206 -1.518 0.573 85 HA THR 11 HA THR 11 -1.792 -4.046 0.353 86 HB THR 11 HB THR 11 0.378 -2.932 2.183 87 HG1 THR 11 HG1 THR 11 1.277 -4.942 1.687 88 1HG2 THR 11 3HG2 THR 11 -1.243 -5.460 2.977 89 2HG2 THR 11 1HG2 THR 11 0.290 -4.938 3.718 90 3HG2 THR 11 2HG2 THR 11 -1.158 -3.954 3.923 91 H LEU 12 H LEU 12 -1.565 -1.404 2.690 92 HA LEU 12 HA LEU 12 -3.792 -2.137 4.356 93 1HB LEU 12 1HB LEU 12 -2.254 -0.170 4.778 94 2HB LEU 12 2HB LEU 12 -2.925 0.673 3.397 95 HG LEU 12 HG LEU 12 -4.842 1.354 4.530 96 1HD1 LEU 12 2HD1 LEU 12 -5.689 -0.959 5.026 97 2HD1 LEU 12 3HD1 LEU 12 -4.601 -1.079 6.431 98 3HD1 LEU 12 1HD1 LEU 12 -5.922 0.115 6.418 99 1HD2 LEU 12 2HD2 LEU 12 -2.841 0.912 6.857 100 2HD2 LEU 12 3HD2 LEU 12 -2.964 2.349 5.813 101 3HD2 LEU 12 1HD2 LEU 12 -4.278 1.969 6.931 102 H GLU 13 H GLU 13 -3.877 -0.325 1.328 103 HA GLU 13 HA GLU 13 -6.797 0.135 1.461 104 1HB GLU 13 1HB GLU 13 -4.732 0.117 -0.827 105 2HB GLU 13 2HB GLU 13 -6.425 0.402 -1.154 106 1HG GLU 13 1HG GLU 13 -6.322 2.612 -0.442 107 2HG GLU 13 2HG GLU 13 -5.425 2.229 1.006 108 H ASP 14 H ASP 14 -4.844 -2.079 -0.503 109 HA ASP 14 HA ASP 14 -6.911 -3.777 -1.460 110 1HB ASP 14 1HB ASP 14 -3.979 -4.147 -0.825 111 2HB ASP 14 2HB ASP 14 -4.912 -5.631 -0.798 112 H LYS 15 H LYS 15 -5.868 -3.438 1.803 113 HA LYS 15 HA LYS 15 -6.610 -5.998 2.866 114 1HB LYS 15 1HB LYS 15 -6.395 -3.182 3.927 115 2HB LYS 15 2HB LYS 15 -7.499 -4.185 4.856 116 1HG LYS 15 1HG LYS 15 -4.697 -5.267 4.143 117 2HG LYS 15 2HG LYS 15 -4.877 -4.107 5.457 118 1HD LYS 15 1HD LYS 15 -6.850 -6.293 5.715 119 2HD LYS 15 2HD LYS 15 -5.229 -6.968 5.464 120 1HE LYS 15 1HE LYS 15 -4.280 -5.754 7.368 121 2HE LYS 15 2HE LYS 15 -5.675 -4.673 7.496 122 1HZ LYS 15 2HZ LYS 15 -6.986 -6.870 7.819 123 2HZ LYS 15 3HZ LYS 15 -5.489 -7.519 8.227 124 3HZ LYS 15 1HZ LYS 15 -6.110 -6.223 9.100 125 H ALA 16 H ALA 16 -8.675 -3.160 2.384 126 HA ALA 16 HA ALA 16 -11.020 -4.976 1.938 127 1HB ALA 16 2HB ALA 16 -10.886 -4.965 4.464 128 2HB ALA 16 3HB ALA 16 -10.926 -3.186 4.482 129 3HB ALA 16 1HB ALA 16 -12.346 -4.108 3.931 130 NH1 ARG 17 NH2 ARG 17 -9.683 -1.944 -6.570 131 NH2 ARG 17 NH1 ARG 17 -11.415 -0.692 -7.164 132 H ARG 17 H ARG 17 -9.895 -3.389 0.213 133 HA ARG 17 HA ARG 17 -11.253 -0.758 0.083 134 1HB ARG 17 1HB ARG 17 -9.144 -1.349 -1.207 135 2HB ARG 17 2HB ARG 17 -10.028 -2.544 -2.138 136 1HG ARG 17 1HG ARG 17 -11.565 -0.482 -2.922 137 2HG ARG 17 2HG ARG 17 -10.305 0.537 -2.233 138 1HD ARG 17 1HD ARG 17 -8.843 0.108 -3.984 139 2HD ARG 17 2HD ARG 17 -9.234 -1.631 -4.024 140 HE ARG 17 HE ARG 17 -11.330 0.327 -4.991 141 1HH1 ARG 17 2HH2 ARG 17 -9.034 -2.144 -5.808 142 2HH1 ARG 17 1HH2 ARG 17 -9.745 -2.358 -7.498 143 1HH2 ARG 17 1HH1 ARG 17 -12.045 0.040 -6.832 144 2HH2 ARG 17 2HH1 ARG 17 -11.382 -1.173 -8.061 145 H GLU 18 H GLU 18 -12.010 -4.001 -0.936 146 HA GLU 18 HA GLU 18 -13.862 -4.840 -2.192 147 1HB GLU 18 1HB GLU 18 -16.130 -3.747 -1.258 148 2HB GLU 18 2HB GLU 18 -15.168 -4.821 -0.270 149 1HG GLU 18 1HG GLU 18 -14.068 -2.640 0.762 150 2HG GLU 18 2HG GLU 18 -15.317 -1.733 -0.055 No H/Q in entry = 150
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