NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type |
631005 | 5vr5 | 30292 | cing | 1-original | 5 | MR format | nomenclature mapping |
Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 H1 SER 1 H SER 1 -13.257 -2.394 0.934 2 HA SER 1 HA SER 1 -10.519 -1.513 1.632 3 HB2 SER 1 HB2 SER 1 -10.510 -4.046 1.779 4 HB3 SER 1 HB3 SER 1 -11.120 -4.122 0.111 5 HG SER 1 HG SER 1 -9.201 -3.011 -0.517 6 H ASP 2 H ASP 2 -12.825 -2.104 -1.015 7 HA ASP 2 HA ASP 2 -11.135 -0.569 -2.871 8 HB2 ASP 2 HB3 ASP 2 -13.065 -1.226 -4.549 9 HB3 ASP 2 HB2 ASP 2 -12.533 -2.660 -3.717 10 HD2 ASP 2 HD2 ASP 2 -14.889 -0.298 -4.076 11 H THR 3 H THR 3 -12.382 0.687 -0.516 12 HA THR 3 HA THR 3 -13.440 3.166 -1.805 13 HB THR 3 HB THR 3 -14.706 3.461 0.360 14 HG1 THR 3 HG1 THR 3 -13.513 2.032 1.600 15 HG21 THR 3 HG21 THR 3 -15.958 2.563 -1.637 16 HG22 THR 3 HG22 THR 3 -15.581 0.903 -1.109 17 HG23 THR 3 HG23 THR 3 -16.611 1.942 -0.095 18 H ARG 4 H ARG 4 -10.868 2.862 -1.703 19 HA ARG 4 HA ARG 4 -8.848 3.833 -1.098 20 HB2 ARG 4 HB2 ARG 4 -10.474 5.913 0.530 21 HB3 ARG 4 HB3 ARG 4 -8.822 6.084 0.101 22 HG2 ARG 4 HG2 ARG 4 -11.113 5.912 -2.071 23 HG3 ARG 4 HG3 ARG 4 -10.481 7.411 -1.509 24 HD2 ARG 4 HD3 ARG 4 -8.811 5.250 -2.948 25 HD3 ARG 4 HD2 ARG 4 -9.617 6.609 -3.713 26 HE ARG 4 HE ARG 4 -7.637 7.194 -1.514 27 HH11 ARG 4 HH11 ARG 4 -5.637 9.017 -3.679 28 HH12 ARG 4 HH12 ARG 4 -5.973 8.468 -1.960 29 HH21 ARG 4 HH21 ARG 4 -8.309 7.306 -4.998 30 HH22 ARG 4 HH22 ARG 4 -6.868 8.406 -5.282 31 H TYR 5 H TYR 5 -9.813 1.712 0.508 32 HA TYR 5 HA TYR 5 -7.803 2.015 2.809 33 HB2 TYR 5 HB2 TYR 5 -10.451 2.068 3.278 34 HB3 TYR 5 HB3 TYR 5 -10.414 0.371 2.929 35 HD1 TYR 5 HD1 TYR 5 -9.060 3.052 5.192 36 HD2 TYR 5 HD2 TYR 5 -9.557 -1.194 4.691 37 HE1 TYR 5 HE1 TYR 5 -8.411 2.690 7.533 38 HE2 TYR 5 HE2 TYR 5 -8.912 -1.540 7.033 39 HH TYR 5 HH TYR 5 -8.068 1.204 9.147 40 H ASN 6 H ASN 6 -7.057 1.127 0.335 41 HA ASN 6 HA ASN 6 -6.282 -1.788 0.939 42 HB2 ASN 6 HB2 ASN 6 -7.593 -1.197 -1.201 43 HB3 ASN 6 HB3 ASN 6 -6.221 -0.264 -1.744 44 HD21 ASN 6 HD21 ASN 6 -6.032 -4.385 -1.958 45 HD22 ASN 6 HD22 ASN 6 -7.334 -3.536 -0.981 46 H LYS 7 H LYS 7 -4.976 -0.226 2.592 47 HA LYS 7 HA LYS 7 -2.911 0.257 3.417 48 HB2 LYS 7 HB3 LYS 7 -1.715 -1.112 0.964 49 HB3 LYS 7 HB2 LYS 7 -0.826 -0.606 2.384 50 HG2 LYS 7 HG3 LYS 7 -3.044 -2.733 2.334 51 HG3 LYS 7 HG2 LYS 7 -1.325 -3.061 2.349 52 HD2 LYS 7 HD2 LYS 7 -2.957 -1.743 4.601 53 HD3 LYS 7 HD3 LYS 7 -2.400 -3.397 4.580 54 HE2 LYS 7 HE3 LYS 7 -0.580 -0.899 4.729 55 HE3 LYS 7 HE2 LYS 7 -1.034 -1.919 6.087 56 HZ1 LYS 7 HZ1 LYS 7 0.106 -3.778 5.015 57 HZ2 LYS 7 HZ2 LYS 7 0.536 -2.840 3.746 58 HZ3 LYS 7 HZ3 LYS 7 1.131 -2.481 5.267 59 H ASP 8 H ASP 8 -3.705 2.312 3.211 60 HA ASP 8 HA ASP 8 -4.028 4.554 2.279 61 HB2 ASP 8 HB3 ASP 8 -2.339 4.514 3.921 62 HB3 ASP 8 HB2 ASP 8 -1.173 3.912 2.760 63 HD2 ASP 8 HD2 ASP 8 -2.329 7.832 2.516 64 H PHE 9 H PHE 9 -4.633 2.946 0.172 65 HA PHE 9 HA PHE 9 -4.742 2.692 -2.082 66 HB2 PHE 9 HB2 PHE 9 -5.424 5.069 -1.666 67 HB3 PHE 9 HB3 PHE 9 -3.846 5.625 -2.189 68 HD1 PHE 9 HD1 PHE 9 -3.487 6.007 -4.567 69 HD2 PHE 9 HD2 PHE 9 -6.847 3.612 -3.343 70 HE1 PHE 9 HE1 PHE 9 -4.350 6.022 -6.869 71 HE2 PHE 9 HE2 PHE 9 -7.696 3.639 -5.651 72 HZ PHE 9 HZ PHE 9 -6.452 4.842 -7.417 73 H ILE 10 H ILE 10 -2.503 1.387 -1.111 74 HA ILE 10 HA ILE 10 -0.312 0.593 -1.574 75 HB ILE 10 HB ILE 10 -2.179 0.664 -3.883 76 HG12 ILE 10 HG12 ILE 10 -0.297 -1.566 -3.028 77 HG13 ILE 10 HG11 ILE 10 -1.829 -1.140 -2.256 78 HG21 ILE 10 HG21 ILE 10 -0.373 1.700 -5.227 79 HG22 ILE 10 HG22 ILE 10 0.611 0.239 -4.984 80 HG23 ILE 10 HG23 ILE 10 -0.942 0.134 -5.808 81 HD11 ILE 10 HD11 ILE 10 -3.052 -1.606 -4.431 82 HD12 ILE 10 HD12 ILE 10 -1.506 -2.107 -5.171 83 HD13 ILE 10 HD13 ILE 10 -2.175 -3.021 -3.801 84 H ASN 11 H ASN 11 -0.406 3.203 -1.026 85 HA ASN 11 HA ASN 11 2.314 4.157 -1.673 86 HB2 ASN 11 HB2 ASN 11 0.376 5.812 -1.524 87 HB3 ASN 11 HB3 ASN 11 0.210 5.422 0.176 88 HD21 ASN 11 HD21 ASN 11 3.295 7.904 -0.969 89 HD22 ASN 11 HD22 ASN 11 2.359 6.913 -2.198 90 H ASN 12 H ASN 12 0.465 3.640 1.419 91 HA ASN 12 HA ASN 12 2.704 2.608 2.809 92 HB2 ASN 12 HB2 ASN 12 0.633 3.575 3.869 93 HB3 ASN 12 HB3 ASN 12 -0.183 2.036 3.622 94 HD21 ASN 12 HD21 ASN 12 2.618 2.425 6.635 95 HD22 ASN 12 HD22 ASN 12 2.460 3.663 5.287 96 H LYS 13 H LYS 13 2.549 1.164 0.214 97 HA LYS 13 HA LYS 13 1.769 -1.514 -0.333 98 HB2 LYS 13 HB2 LYS 13 4.517 -0.324 -0.437 99 HB3 LYS 13 HB3 LYS 13 3.987 -1.759 -1.269 100 HG2 LYS 13 HG3 LYS 13 3.032 1.083 -1.819 101 HG3 LYS 13 HG2 LYS 13 4.398 0.311 -2.584 102 HD2 LYS 13 HD2 LYS 13 1.510 -0.565 -2.784 103 HD3 LYS 13 HD3 LYS 13 2.478 0.269 -4.008 104 HE2 LYS 13 HE2 LYS 13 3.975 -1.756 -4.247 105 HE3 LYS 13 HE3 LYS 13 2.968 -2.638 -3.086 106 HZ1 LYS 13 HZ1 LYS 13 1.085 -2.330 -4.581 107 HZ2 LYS 13 HZ2 LYS 13 2.012 -1.521 -5.657 108 HZ3 LYS 13 HZ3 LYS 13 2.350 -3.125 -5.330 109 H LEU 14 H LEU 14 3.155 -0.696 2.095 110 HA LEU 14 HA LEU 14 5.141 -0.533 3.842 111 HB2 LEU 14 HB3 LEU 14 3.805 -2.459 4.453 112 HB3 LEU 14 HB2 LEU 14 4.487 -3.396 3.175 113 HG LEU 14 HG LEU 14 6.799 -3.275 4.285 114 HD11 LEU 14 HD11 LEU 14 6.963 -2.586 6.695 115 HD12 LEU 14 HD12 LEU 14 5.272 -2.024 6.669 116 HD13 LEU 14 HD13 LEU 14 6.505 -1.211 5.675 117 HD21 LEU 14 HD21 LEU 14 6.309 -4.971 6.043 118 HD22 LEU 14 HD22 LEU 14 5.353 -5.282 4.583 119 HD23 LEU 14 HD23 LEU 14 4.578 -4.546 6.009 120 H LEU 15 H LEU 15 5.384 0.968 1.483 121 HA LEU 15 HA LEU 15 6.998 1.390 -0.043 122 HB2 LEU 15 HB2 LEU 15 8.910 0.305 2.079 123 HB3 LEU 15 HB3 LEU 15 9.450 1.196 0.689 124 HG LEU 15 HG LEU 15 7.298 2.596 2.403 125 HD11 LEU 15 HD11 LEU 15 8.643 1.597 4.082 126 HD12 LEU 15 HD12 LEU 15 8.839 3.364 4.030 127 HD13 LEU 15 HD13 LEU 15 10.136 2.293 3.370 128 HD21 LEU 15 HD21 LEU 15 8.509 4.611 1.777 129 HD22 LEU 15 HD22 LEU 15 8.131 3.668 0.320 130 HD23 LEU 15 HD23 LEU 15 9.793 3.658 0.974 131 H ASN 16 H ASN 16 5.976 -1.432 0.220 132 HA ASN 16 HA ASN 16 5.675 -3.377 -0.801 133 HB2 ASN 16 HB2 ASN 16 5.356 -2.901 -2.677 134 HB3 ASN 16 HB3 ASN 16 6.157 -1.467 -2.671 135 HD21 ASN 16 HD21 ASN 16 7.851 -4.870 -4.486 136 HD22 ASN 16 HD22 ASN 16 6.608 -4.896 -3.116 137 H GLU 17 H GLU 17 6.215 -4.603 0.713 138 HA GLU 17 HA GLU 17 7.375 -5.315 2.643 139 HB2 GLU 17 HB2 GLU 17 8.350 -6.607 0.152 140 HB3 GLU 17 HB3 GLU 17 8.696 -7.296 1.751 141 HG2 GLU 17 HG2 GLU 17 6.024 -7.157 2.036 142 HG3 GLU 17 HG3 GLU 17 5.984 -6.940 0.303 143 HE2 GLU 17 HE2 GLU 17 6.851 -10.186 -0.536 144 H HIS 18 H HIS 18 8.247 -2.849 2.747 145 HA HIS 18 HA HIS 18 10.016 -1.434 3.153 146 HB2 HIS 18 HB2 HIS 18 10.253 -3.273 4.876 147 HB3 HIS 18 HB3 HIS 18 11.668 -3.861 4.000 148 HD2 HIS 18 HD2 HIS 18 12.522 -3.156 6.610 149 HE1 HIS 18 HE2 HIS 18 13.174 0.851 5.663 150 HE2 HIS 18 HE3 HIS 18 13.741 -0.918 7.448 151 H ALA 19 H ALA 19 9.659 -1.966 0.534 152 HA ALA 19 HA ALA 19 10.389 -1.719 -1.579 153 HB1 ALA 19 HB1 ALA 19 11.323 0.432 -0.735 154 HB2 ALA 19 HB2 ALA 19 12.347 -0.209 -2.034 155 HB3 ALA 19 HB3 ALA 19 12.879 -0.341 -0.340 156 H HIS 20 H HIS 20 10.579 -3.687 -2.375 157 HA HIS 20 HA HIS 20 12.843 -5.465 -1.989 158 HB2 HIS 20 HB3 HIS 20 10.403 -6.126 -2.421 159 HB3 HIS 20 HB2 HIS 20 10.635 -5.711 -4.107 160 HD2 HIS 20 HD2 HIS 20 9.836 -8.414 -4.029 161 HE1 HIS 20 HE2 HIS 20 13.679 -9.899 -3.409 162 HE2 HIS 20 HE3 HIS 20 11.321 -10.637 -4.135 163 HXT HIS 20 HXT HIS 20 14.777 -5.128 -3.001 Start of MODEL 2 1 H1 SER 1 H SER 1 -12.510 -3.362 0.651 2 HA SER 1 HA SER 1 -9.800 -2.305 1.125 3 HB2 SER 1 HB2 SER 1 -9.676 -4.710 1.909 4 HB3 SER 1 HB3 SER 1 -10.331 -5.233 0.342 5 HG SER 1 HG SER 1 -8.053 -5.365 0.484 6 H ASP 2 H ASP 2 -12.090 -3.608 -1.211 7 HA ASP 2 HA ASP 2 -10.443 -2.566 -3.477 8 HB2 ASP 2 HB3 ASP 2 -11.615 -4.999 -3.552 9 HB3 ASP 2 HB2 ASP 2 -13.103 -4.107 -3.763 10 HD2 ASP 2 HD2 ASP 2 -10.261 -4.287 -6.669 11 H THR 3 H THR 3 -11.614 -0.809 -1.598 12 HA THR 3 HA THR 3 -12.902 1.105 -3.454 13 HB THR 3 HB THR 3 -14.883 0.061 -2.580 14 HG1 THR 3 HG1 THR 3 -14.819 2.276 -2.984 15 HG21 THR 3 HG21 THR 3 -14.076 0.930 0.264 16 HG22 THR 3 HG22 THR 3 -14.148 -0.751 -0.328 17 HG23 THR 3 HG23 THR 3 -15.634 0.227 -0.239 18 H ARG 4 H ARG 4 -10.529 1.360 -3.081 19 HA ARG 4 HA ARG 4 -8.735 2.638 -2.428 20 HB2 ARG 4 HB2 ARG 4 -10.839 4.664 -1.364 21 HB3 ARG 4 HB3 ARG 4 -9.172 5.014 -1.546 22 HG2 ARG 4 HG3 ARG 4 -9.739 5.821 -3.720 23 HG3 ARG 4 HG2 ARG 4 -9.582 4.170 -4.197 24 HD2 ARG 4 HD3 ARG 4 -11.626 5.024 -5.112 25 HD3 ARG 4 HD2 ARG 4 -12.050 3.794 -3.928 26 HE ARG 4 HE ARG 4 -12.038 6.529 -2.804 27 HH11 ARG 4 HH11 ARG 4 -15.583 5.047 -4.041 28 HH12 ARG 4 HH12 ARG 4 -14.046 4.206 -4.585 29 HH21 ARG 4 HH21 ARG 4 -13.897 7.436 -2.222 30 HH22 ARG 4 HH22 ARG 4 -15.502 6.753 -2.792 31 H TYR 5 H TYR 5 -9.472 0.645 -0.565 32 HA TYR 5 HA TYR 5 -7.700 1.650 1.718 33 HB2 TYR 5 HB3 TYR 5 -10.380 1.435 2.045 34 HB3 TYR 5 HB2 TYR 5 -10.088 -0.266 2.075 35 HD1 TYR 5 HD1 TYR 5 -8.999 -1.268 4.154 36 HD2 TYR 5 HD2 TYR 5 -9.401 3.000 3.762 37 HE1 TYR 5 HE1 TYR 5 -8.469 -0.994 6.532 38 HE2 TYR 5 HE2 TYR 5 -8.863 3.260 6.144 39 HH TYR 5 HH TYR 5 -8.180 0.433 8.209 40 H ASN 6 H ASN 6 -6.667 0.461 -0.489 41 HA ASN 6 HA ASN 6 -5.773 -2.287 0.567 42 HB2 ASN 6 HB3 ASN 6 -6.767 -2.017 -1.803 43 HB3 ASN 6 HB2 ASN 6 -5.345 -1.097 -2.240 44 HD21 ASN 6 HD21 ASN 6 -5.059 -5.201 -1.871 45 HD22 ASN 6 HD22 ASN 6 -6.522 -4.279 -1.259 46 H LYS 7 H LYS 7 -4.823 -0.474 2.203 47 HA LYS 7 HA LYS 7 -2.979 0.144 3.286 48 HB2 LYS 7 HB3 LYS 7 -1.294 -1.265 1.191 49 HB3 LYS 7 HB2 LYS 7 -0.668 -0.562 2.675 50 HG2 LYS 7 HG2 LYS 7 -2.716 -2.853 2.495 51 HG3 LYS 7 HG3 LYS 7 -1.011 -3.048 2.823 52 HD2 LYS 7 HD3 LYS 7 -3.084 -1.670 4.633 53 HD3 LYS 7 HD2 LYS 7 -2.432 -3.267 4.868 54 HE2 LYS 7 HE2 LYS 7 -0.775 -0.652 5.053 55 HE3 LYS 7 HE3 LYS 7 -1.469 -1.512 6.419 56 HZ1 LYS 7 HZ1 LYS 7 0.815 -2.083 6.155 57 HZ2 LYS 7 HZ2 LYS 7 -0.100 -3.416 5.914 58 HZ3 LYS 7 HZ3 LYS 7 0.565 -2.630 4.597 59 H ASP 8 H ASP 8 -3.672 2.067 3.096 60 HA ASP 8 HA ASP 8 -4.048 4.328 2.285 61 HB2 ASP 8 HB3 ASP 8 -2.299 4.327 3.827 62 HB3 ASP 8 HB2 ASP 8 -1.151 3.716 2.652 63 HD2 ASP 8 HD2 ASP 8 0.034 6.949 2.686 64 H PHE 9 H PHE 9 -4.810 2.832 0.137 65 HA PHE 9 HA PHE 9 -4.963 2.620 -2.160 66 HB2 PHE 9 HB2 PHE 9 -5.672 4.954 -1.650 67 HB3 PHE 9 HB3 PHE 9 -4.092 5.564 -2.098 68 HD1 PHE 9 HD1 PHE 9 -7.076 3.677 -3.455 69 HD2 PHE 9 HD2 PHE 9 -3.608 6.024 -4.445 70 HE1 PHE 9 HE1 PHE 9 -7.829 3.822 -5.797 71 HE2 PHE 9 HE2 PHE 9 -4.378 6.161 -6.777 72 HZ PHE 9 HZ PHE 9 -6.485 5.063 -7.458 73 H ILE 10 H ILE 10 -2.745 1.238 -1.325 74 HA ILE 10 HA ILE 10 -0.714 0.478 -1.766 75 HB ILE 10 HB ILE 10 -2.178 0.853 -4.222 76 HG12 ILE 10 HG11 ILE 10 -0.361 -1.450 -3.376 77 HG13 ILE 10 HG12 ILE 10 -1.996 -1.145 -2.766 78 HG21 ILE 10 HG21 ILE 10 0.806 0.447 -4.841 79 HG22 ILE 10 HG22 ILE 10 -0.111 1.939 -5.184 80 HG23 ILE 10 HG23 ILE 10 -0.549 0.429 -5.993 81 HD11 ILE 10 HD11 ILE 10 -2.955 -1.418 -5.084 82 HD12 ILE 10 HD12 ILE 10 -1.324 -1.782 -5.713 83 HD13 ILE 10 HD13 ILE 10 -2.085 -2.868 -4.532 84 H ASN 11 H ASN 11 -0.756 3.257 -1.011 85 HA ASN 11 HA ASN 11 1.959 4.160 -1.708 86 HB2 ASN 11 HB3 ASN 11 0.034 5.768 -1.516 87 HB3 ASN 11 HB2 ASN 11 -0.019 5.463 0.207 88 HD21 ASN 11 HD21 ASN 11 3.034 7.851 -1.250 89 HD22 ASN 11 HD22 ASN 11 2.200 6.639 -2.348 90 H ASN 12 H ASN 12 0.435 3.289 1.459 91 HA ASN 12 HA ASN 12 2.797 3.331 2.999 92 HB2 ASN 12 HB3 ASN 12 0.489 3.022 3.937 93 HB3 ASN 12 HB2 ASN 12 0.461 1.364 3.383 94 HD21 ASN 12 HD21 ASN 12 2.493 2.312 6.850 95 HD22 ASN 12 HD22 ASN 12 1.946 3.600 5.658 96 H LYS 13 H LYS 13 1.783 0.344 1.306 97 HA LYS 13 HA LYS 13 4.108 -1.189 2.036 98 HB2 LYS 13 HB3 LYS 13 2.470 -1.527 -0.551 99 HB3 LYS 13 HB2 LYS 13 3.636 -2.682 0.051 100 HG2 LYS 13 HG2 LYS 13 0.976 -1.927 1.349 101 HG3 LYS 13 HG3 LYS 13 1.358 -3.427 0.540 102 HD2 LYS 13 HD3 LYS 13 2.545 -2.453 3.213 103 HD3 LYS 13 HD2 LYS 13 1.267 -3.639 3.011 104 HE2 LYS 13 HE2 LYS 13 2.877 -5.193 1.789 105 HE3 LYS 13 HE3 LYS 13 4.178 -4.020 2.032 106 HZ1 LYS 13 HZ1 LYS 13 3.898 -4.245 4.410 107 HZ2 LYS 13 HZ2 LYS 13 4.221 -5.693 3.721 108 HZ3 LYS 13 HZ3 LYS 13 2.656 -5.342 4.191 109 H LEU 14 H LEU 14 3.652 0.935 -0.739 110 HA LEU 14 HA LEU 14 6.291 0.399 -1.972 111 HB2 LEU 14 HB3 LEU 14 4.248 1.304 -3.214 112 HB3 LEU 14 HB2 LEU 14 4.423 2.821 -2.350 113 HG LEU 14 HG LEU 14 6.679 3.173 -3.461 114 HD11 LEU 14 HD11 LEU 14 5.982 0.640 -5.102 115 HD12 LEU 14 HD12 LEU 14 7.353 0.821 -3.980 116 HD13 LEU 14 HD13 LEU 14 7.303 1.779 -5.467 117 HD21 LEU 14 HD21 LEU 14 5.748 3.771 -5.694 118 HD22 LEU 14 HD22 LEU 14 4.605 4.193 -4.405 119 HD23 LEU 14 HD23 LEU 14 4.319 2.746 -5.405 120 H LEU 15 H LEU 15 5.331 2.747 0.547 121 HA LEU 15 HA LEU 15 7.941 4.080 0.452 122 HB2 LEU 15 HB3 LEU 15 5.628 4.317 2.428 123 HB3 LEU 15 HB2 LEU 15 7.078 5.278 2.551 124 HG LEU 15 HG LEU 15 5.190 5.423 0.084 125 HD11 LEU 15 HD11 LEU 15 5.552 7.304 2.484 126 HD12 LEU 15 HD12 LEU 15 4.144 6.251 2.162 127 HD13 LEU 15 HD13 LEU 15 4.524 7.588 1.047 128 HD21 LEU 15 HD21 LEU 15 7.494 6.001 -0.591 129 HD22 LEU 15 HD22 LEU 15 7.667 7.109 0.797 130 HD23 LEU 15 HD23 LEU 15 6.495 7.459 -0.506 131 H ASN 16 H ASN 16 7.847 1.203 1.096 132 HA ASN 16 HA ASN 16 9.938 1.219 3.236 133 HB2 ASN 16 HB2 ASN 16 7.509 0.371 3.878 134 HB3 ASN 16 HB3 ASN 16 7.819 -0.990 2.844 135 HD21 ASN 16 HD21 ASN 16 9.703 -0.847 6.524 136 HD22 ASN 16 HD22 ASN 16 8.933 0.648 5.789 137 H GLU 17 H GLU 17 11.347 1.441 1.254 138 HA GLU 17 HA GLU 17 12.141 0.841 -0.951 139 HB2 GLU 17 HB2 GLU 17 13.007 -1.000 1.215 140 HB3 GLU 17 HB3 GLU 17 13.864 -0.911 -0.335 141 HG2 GLU 17 HG2 GLU 17 14.020 1.701 0.228 142 HG3 GLU 17 HG3 GLU 17 13.569 1.251 1.855 143 HE2 GLU 17 HE2 GLU 17 14.809 -0.113 2.970 144 H HIS 18 H HIS 18 9.817 0.295 -1.661 145 HA HIS 18 HA HIS 18 8.270 -1.002 -2.758 146 HB2 HIS 18 HB2 HIS 18 10.365 -0.903 -4.232 147 HB3 HIS 18 HB3 HIS 18 10.640 -2.597 -3.845 148 HD2 HIS 18 HD2 HIS 18 10.322 -2.403 -6.654 149 HE1 HIS 18 HE2 HIS 18 6.168 -2.703 -6.529 150 HE2 HIS 18 HE3 HIS 18 8.157 -2.898 -8.153 151 H ALA 19 H ALA 19 8.437 -1.750 -0.064 152 HA ALA 19 HA ALA 19 7.367 -3.252 1.325 153 HB1 ALA 19 HB1 ALA 19 6.014 -5.159 0.599 154 HB2 ALA 19 HB2 ALA 19 6.644 -5.047 -1.059 155 HB3 ALA 19 HB3 ALA 19 5.652 -3.730 -0.391 156 H HIS 20 H HIS 20 9.316 -3.579 2.361 157 HA HIS 20 HA HIS 20 11.204 -5.662 1.597 158 HB2 HIS 20 HB3 HIS 20 11.732 -3.474 2.839 159 HB3 HIS 20 HB2 HIS 20 11.095 -4.215 4.295 160 HD2 HIS 20 HD2 HIS 20 13.768 -3.496 4.837 161 HE1 HIS 20 HE2 HIS 20 15.386 -7.005 3.282 162 HE2 HIS 20 HE3 HIS 20 15.977 -5.006 4.792 163 HXT HIS 20 HXT HIS 20 9.846 -8.492 3.330 Start of MODEL 3 1 H1 SER 1 H SER 1 -15.037 1.860 0.601 2 HA SER 1 HA SER 1 -12.235 1.923 1.518 3 HB2 SER 1 HB3 SER 1 -13.592 1.877 3.658 4 HB3 SER 1 HB2 SER 1 -14.466 0.451 3.055 5 HG SER 1 HG SER 1 -11.663 0.666 3.551 6 H ASP 2 H ASP 2 -14.878 -0.007 0.219 7 HA ASP 2 HA ASP 2 -13.089 -2.307 -0.315 8 HB2 ASP 2 HB2 ASP 2 -15.712 -2.578 0.244 9 HB3 ASP 2 HB3 ASP 2 -15.968 -2.012 -1.397 10 HD2 ASP 2 HD2 ASP 2 -14.419 -5.691 -0.585 11 H THR 3 H THR 3 -12.759 0.312 -1.613 12 HA THR 3 HA THR 3 -11.634 -0.666 -4.096 13 HB THR 3 HB THR 3 -14.010 -0.336 -4.850 14 HG1 THR 3 HG1 THR 3 -12.249 -0.312 -6.248 15 HG21 THR 3 HG21 THR 3 -14.562 1.814 -3.643 16 HG22 THR 3 HG22 THR 3 -14.875 1.892 -5.398 17 HG23 THR 3 HG23 THR 3 -13.429 2.682 -4.715 18 H ARG 4 H ARG 4 -10.920 0.837 -1.693 19 HA ARG 4 HA ARG 4 -8.669 2.140 -2.783 20 HB2 ARG 4 HB3 ARG 4 -9.073 4.682 -2.077 21 HB3 ARG 4 HB2 ARG 4 -10.151 4.217 -3.303 22 HG2 ARG 4 HG2 ARG 4 -11.194 3.686 -0.430 23 HG3 ARG 4 HG3 ARG 4 -10.969 5.353 -0.809 24 HD2 ARG 4 HD2 ARG 4 -12.545 3.431 -2.644 25 HD3 ARG 4 HD3 ARG 4 -13.258 4.253 -1.267 26 HE ARG 4 HE ARG 4 -11.925 6.168 -3.022 27 HH11 ARG 4 HH11 ARG 4 -14.920 4.284 -2.738 28 HH12 ARG 4 HH12 ARG 4 -15.828 5.482 -3.791 29 HH21 ARG 4 HH21 ARG 4 -13.079 7.505 -4.248 30 HH22 ARG 4 HH22 ARG 4 -14.852 7.182 -4.587 31 H TYR 5 H TYR 5 -9.485 0.448 -0.518 32 HA TYR 5 HA TYR 5 -7.551 1.619 1.585 33 HB2 TYR 5 HB3 TYR 5 -10.131 1.344 2.129 34 HB3 TYR 5 HB2 TYR 5 -9.829 -0.367 2.152 35 HD1 TYR 5 HD1 TYR 5 -8.709 2.896 3.708 36 HD2 TYR 5 HD2 TYR 5 -9.010 -1.366 4.221 37 HE1 TYR 5 HE1 TYR 5 -8.060 3.126 6.067 38 HE2 TYR 5 HE2 TYR 5 -8.359 -1.122 6.575 39 HH TYR 5 HH TYR 5 -7.658 2.079 7.984 40 H ASN 6 H ASN 6 -6.606 0.322 -0.615 41 HA ASN 6 HA ASN 6 -5.508 -2.302 0.508 42 HB2 ASN 6 HB2 ASN 6 -6.499 -2.085 -1.871 43 HB3 ASN 6 HB3 ASN 6 -5.091 -1.141 -2.307 44 HD21 ASN 6 HD21 ASN 6 -4.733 -5.233 -1.866 45 HD22 ASN 6 HD22 ASN 6 -6.223 -4.328 -1.296 46 H LYS 7 H LYS 7 -4.608 -0.398 2.113 47 HA LYS 7 HA LYS 7 -2.755 0.173 3.218 48 HB2 LYS 7 HB3 LYS 7 -1.015 -1.160 1.127 49 HB3 LYS 7 HB2 LYS 7 -0.484 -0.554 2.692 50 HG2 LYS 7 HG3 LYS 7 -2.509 -2.829 2.235 51 HG3 LYS 7 HG2 LYS 7 -0.817 -3.060 2.608 52 HD2 LYS 7 HD2 LYS 7 -2.904 -1.769 4.483 53 HD3 LYS 7 HD3 LYS 7 -2.378 -3.441 4.537 54 HE2 LYS 7 HE2 LYS 7 -0.015 -2.717 5.083 55 HE3 LYS 7 HE3 LYS 7 -0.520 -1.020 5.045 56 HZ1 LYS 7 HZ1 LYS 7 -2.089 -1.518 6.833 57 HZ2 LYS 7 HZ2 LYS 7 -1.622 -3.084 6.870 58 HZ3 LYS 7 HZ3 LYS 7 -0.519 -1.892 7.267 59 H ASP 8 H ASP 8 -3.399 2.114 3.045 60 HA ASP 8 HA ASP 8 -3.751 4.392 2.257 61 HB2 ASP 8 HB3 ASP 8 -1.942 4.380 3.711 62 HB3 ASP 8 HB2 ASP 8 -0.861 3.728 2.498 63 HD2 ASP 8 HD2 ASP 8 0.540 5.222 2.688 64 H PHE 9 H PHE 9 -4.638 2.882 0.155 65 HA PHE 9 HA PHE 9 -4.884 2.640 -2.128 66 HB2 PHE 9 HB3 PHE 9 -5.536 5.037 -1.539 67 HB3 PHE 9 HB2 PHE 9 -4.020 5.592 -2.211 68 HD1 PHE 9 HD1 PHE 9 -7.251 3.875 -3.012 69 HD2 PHE 9 HD2 PHE 9 -3.778 5.779 -4.683 70 HE1 PHE 9 HE1 PHE 9 -8.330 3.912 -5.226 71 HE2 PHE 9 HE2 PHE 9 -4.870 5.814 -6.888 72 HZ PHE 9 HZ PHE 9 -7.142 4.882 -7.166 73 H ILE 10 H ILE 10 -2.568 1.334 -1.386 74 HA ILE 10 HA ILE 10 -0.502 0.665 -1.927 75 HB ILE 10 HB ILE 10 -2.168 0.862 -4.278 76 HG12 ILE 10 HG12 ILE 10 -0.154 -1.294 -3.489 77 HG13 ILE 10 HG11 ILE 10 -1.765 -1.066 -2.780 78 HG21 ILE 10 HG21 ILE 10 -0.659 0.462 -6.156 79 HG22 ILE 10 HG22 ILE 10 -0.254 2.027 -5.439 80 HG23 ILE 10 HG23 ILE 10 0.778 0.607 -5.118 81 HD11 ILE 10 HD11 ILE 10 -2.851 -1.491 -5.016 82 HD12 ILE 10 HD12 ILE 10 -1.246 -1.771 -5.745 83 HD13 ILE 10 HD13 ILE 10 -1.847 -2.860 -4.480 84 H ASN 11 H ASN 11 -0.620 3.421 -1.189 85 HA ASN 11 HA ASN 11 1.944 4.474 -2.191 86 HB2 ASN 11 HB3 ASN 11 -0.114 5.927 -1.937 87 HB3 ASN 11 HB2 ASN 11 0.053 5.786 -0.198 88 HD21 ASN 11 HD21 ASN 11 2.654 8.280 -2.221 89 HD22 ASN 11 HD22 ASN 11 1.750 6.953 -3.108 90 H ASN 12 H ASN 12 0.769 3.711 1.154 91 HA ASN 12 HA ASN 12 3.278 4.171 2.393 92 HB2 ASN 12 HB2 ASN 12 1.066 3.801 3.596 93 HB3 ASN 12 HB3 ASN 12 1.258 2.076 3.382 94 HD21 ASN 12 HD21 ASN 12 3.412 4.041 6.312 95 HD22 ASN 12 HD22 ASN 12 2.523 4.942 4.981 96 H LYS 13 H LYS 13 2.327 0.825 1.444 97 HA LYS 13 HA LYS 13 4.825 -0.388 1.912 98 HB2 LYS 13 HB2 LYS 13 3.072 -1.212 -0.464 99 HB3 LYS 13 HB3 LYS 13 4.145 -2.224 0.481 100 HG2 LYS 13 HG2 LYS 13 1.443 -1.035 1.371 101 HG3 LYS 13 HG3 LYS 13 1.784 -2.685 0.918 102 HD2 LYS 13 HD2 LYS 13 1.669 -2.848 3.184 103 HD3 LYS 13 HD3 LYS 13 3.425 -2.792 2.925 104 HE2 LYS 13 HE3 LYS 13 3.451 -0.399 3.725 105 HE3 LYS 13 HE2 LYS 13 1.688 -0.408 3.863 106 HZ1 LYS 13 HZ1 LYS 13 3.549 -2.167 5.366 107 HZ2 LYS 13 HZ2 LYS 13 1.921 -2.182 5.515 108 HZ3 LYS 13 HZ3 LYS 13 2.768 -0.809 5.955 109 H LEU 14 H LEU 14 3.846 1.351 -0.963 110 HA LEU 14 HA LEU 14 6.289 0.779 -2.563 111 HB2 LEU 14 HB2 LEU 14 4.008 1.343 -3.504 112 HB3 LEU 14 HB3 LEU 14 4.147 2.994 -2.938 113 HG LEU 14 HG LEU 14 6.246 1.830 -4.863 114 HD11 LEU 14 HD11 LEU 14 4.037 1.285 -5.890 115 HD12 LEU 14 HD12 LEU 14 4.857 2.556 -6.815 116 HD13 LEU 14 HD13 LEU 14 3.511 2.979 -5.727 117 HD21 LEU 14 HD21 LEU 14 5.149 4.712 -4.529 118 HD22 LEU 14 HD22 LEU 14 6.386 4.206 -5.704 119 HD23 LEU 14 HD23 LEU 14 6.738 4.146 -3.975 120 H LEU 15 H LEU 15 5.540 3.482 -0.311 121 HA LEU 15 HA LEU 15 8.103 4.796 -1.006 122 HB2 LEU 15 HB2 LEU 15 6.063 5.461 1.154 123 HB3 LEU 15 HB3 LEU 15 7.485 6.418 0.824 124 HG LEU 15 HG LEU 15 5.217 5.998 -1.271 125 HD11 LEU 15 HD11 LEU 15 5.901 8.382 0.532 126 HD12 LEU 15 HD12 LEU 15 4.508 7.278 0.719 127 HD13 LEU 15 HD13 LEU 15 4.625 8.312 -0.727 128 HD21 LEU 15 HD21 LEU 15 7.373 6.392 -2.424 129 HD22 LEU 15 HD22 LEU 15 7.703 7.805 -1.388 130 HD23 LEU 15 HD23 LEU 15 6.334 7.821 -2.532 131 H ASN 16 H ASN 16 8.133 2.148 0.124 132 HA ASN 16 HA ASN 16 10.461 2.397 1.967 133 HB2 ASN 16 HB2 ASN 16 8.293 2.080 3.072 134 HB3 ASN 16 HB3 ASN 16 8.147 0.534 2.233 135 HD21 ASN 16 HD21 ASN 16 10.627 0.765 5.553 136 HD22 ASN 16 HD22 ASN 16 9.972 2.268 4.728 137 H GLU 17 H GLU 17 9.031 -0.317 0.720 138 HA GLU 17 HA GLU 17 11.029 -1.771 -0.322 139 HB2 GLU 17 HB3 GLU 17 8.517 -1.456 -1.888 140 HB3 GLU 17 HB2 GLU 17 9.630 -2.812 -2.105 141 HG2 GLU 17 HG3 GLU 17 9.203 -3.216 0.508 142 HG3 GLU 17 HG2 GLU 17 7.842 -2.155 0.331 143 HE2 GLU 17 HE2 GLU 17 6.257 -2.630 -1.038 144 H HIS 18 H HIS 18 9.849 0.696 -1.970 145 HA HIS 18 HA HIS 18 12.319 1.290 -3.612 146 HB2 HIS 18 HB2 HIS 18 9.411 1.471 -4.655 147 HB3 HIS 18 HB3 HIS 18 10.723 2.339 -5.424 148 HD2 HIS 18 HD2 HIS 18 9.401 0.751 -7.376 149 HE1 HIS 18 HE2 HIS 18 12.157 -2.341 -6.946 150 HE2 HIS 18 HE3 HIS 18 10.381 -1.426 -8.569 151 H ALA 19 H ALA 19 12.687 2.423 -1.574 152 HA ALA 19 HA ALA 19 10.890 4.211 -0.215 153 HB1 ALA 19 HB1 ALA 19 12.903 4.820 1.148 154 HB2 ALA 19 HB2 ALA 19 12.635 3.087 1.018 155 HB3 ALA 19 HB3 ALA 19 13.928 3.851 0.065 156 H HIS 20 H HIS 20 10.598 5.363 -2.405 157 HA HIS 20 HA HIS 20 12.305 7.450 -3.339 158 HB2 HIS 20 HB3 HIS 20 10.279 6.421 -4.527 159 HB3 HIS 20 HB2 HIS 20 9.253 7.510 -3.617 160 HD2 HIS 20 HD2 HIS 20 8.779 8.025 -6.348 161 HE1 HIS 20 HE2 HIS 20 11.967 10.673 -6.766 162 HE2 HIS 20 HE3 HIS 20 9.792 9.934 -7.928 163 HXT HIS 20 HXT HIS 20 11.956 10.195 -1.071 Start of MODEL 4 1 H1 SER 1 H SER 1 -12.462 -3.406 0.970 2 HA SER 1 HA SER 1 -9.793 -2.225 1.464 3 HB2 SER 1 HB3 SER 1 -9.597 -4.671 2.102 4 HB3 SER 1 HB2 SER 1 -10.208 -5.118 0.493 5 HG SER 1 HG SER 1 -7.931 -5.159 0.661 6 H ASP 2 H ASP 2 -12.062 -3.437 -0.956 7 HA ASP 2 HA ASP 2 -10.446 -2.132 -3.109 8 HB2 ASP 2 HB3 ASP 2 -11.535 -4.588 -3.412 9 HB3 ASP 2 HB2 ASP 2 -13.052 -3.730 -3.554 10 HD2 ASP 2 HD2 ASP 2 -10.192 -3.564 -6.446 11 H THR 3 H THR 3 -11.789 -0.610 -1.054 12 HA THR 3 HA THR 3 -13.162 1.414 -2.755 13 HB THR 3 HB THR 3 -14.470 1.920 -0.645 14 HG1 THR 3 HG1 THR 3 -13.477 -0.559 0.234 15 HG21 THR 3 HG21 THR 3 -15.008 -0.946 -1.616 16 HG22 THR 3 HG22 THR 3 -15.585 0.530 -2.432 17 HG23 THR 3 HG23 THR 3 -16.165 0.125 -0.792 18 H ARG 4 H ARG 4 -10.580 1.473 -2.651 19 HA ARG 4 HA ARG 4 -8.682 2.735 -2.223 20 HB2 ARG 4 HB3 ARG 4 -10.622 4.873 -1.076 21 HB3 ARG 4 HB2 ARG 4 -8.952 5.150 -1.348 22 HG2 ARG 4 HG3 ARG 4 -9.460 5.828 -3.562 23 HG3 ARG 4 HG2 ARG 4 -9.667 4.161 -3.946 24 HD2 ARG 4 HD3 ARG 4 -11.615 5.251 -4.730 25 HD3 ARG 4 HD2 ARG 4 -12.138 4.301 -3.338 26 HE ARG 4 HE ARG 4 -11.458 6.994 -2.480 27 HH11 ARG 4 HH11 ARG 4 -12.986 8.433 -2.015 28 HH12 ARG 4 HH12 ARG 4 -14.700 8.225 -2.637 29 HH21 ARG 4 HH21 ARG 4 -15.237 6.562 -3.831 30 HH22 ARG 4 HH22 ARG 4 -13.997 5.283 -4.274 31 H TYR 5 H TYR 5 -9.411 0.835 -0.266 32 HA TYR 5 HA TYR 5 -7.469 1.755 1.922 33 HB2 TYR 5 HB3 TYR 5 -10.122 1.631 2.399 34 HB3 TYR 5 HB2 TYR 5 -9.910 -0.086 2.368 35 HD1 TYR 5 HD1 TYR 5 -8.891 -1.206 4.373 36 HD2 TYR 5 HD2 TYR 5 -8.872 3.088 4.088 37 HE1 TYR 5 HE1 TYR 5 -8.232 -1.047 6.730 38 HE2 TYR 5 HE2 TYR 5 -8.210 3.233 6.449 39 HH TYR 5 HH TYR 5 -7.729 0.301 8.421 40 H ASN 6 H ASN 6 -6.602 0.543 -0.348 41 HA ASN 6 HA ASN 6 -5.724 -2.232 0.647 42 HB2 ASN 6 HB2 ASN 6 -6.837 -1.929 -1.661 43 HB3 ASN 6 HB3 ASN 6 -5.427 -1.027 -2.171 44 HD21 ASN 6 HD21 ASN 6 -5.183 -5.138 -1.857 45 HD22 ASN 6 HD22 ASN 6 -6.594 -4.201 -1.150 46 H LYS 7 H LYS 7 -4.639 -0.472 2.246 47 HA LYS 7 HA LYS 7 -2.718 0.094 3.229 48 HB2 LYS 7 HB2 LYS 7 -1.185 -1.297 1.007 49 HB3 LYS 7 HB3 LYS 7 -0.466 -0.642 2.468 50 HG2 LYS 7 HG2 LYS 7 -2.575 -2.885 2.366 51 HG3 LYS 7 HG3 LYS 7 -0.857 -3.140 2.550 52 HD2 LYS 7 HD3 LYS 7 -2.689 -1.702 4.576 53 HD3 LYS 7 HD2 LYS 7 -2.160 -3.369 4.674 54 HE2 LYS 7 HE2 LYS 7 0.268 -2.608 4.874 55 HE3 LYS 7 HE3 LYS 7 -0.263 -0.922 4.800 56 HZ1 LYS 7 HZ1 LYS 7 -1.590 -1.316 6.795 57 HZ2 LYS 7 HZ2 LYS 7 -1.100 -2.874 6.868 58 HZ3 LYS 7 HZ3 LYS 7 0.027 -1.654 7.050 59 H ASP 8 H ASP 8 -3.409 2.039 3.093 60 HA ASP 8 HA ASP 8 -3.794 4.307 2.311 61 HB2 ASP 8 HB3 ASP 8 -2.001 4.271 3.798 62 HB3 ASP 8 HB2 ASP 8 -0.895 3.664 2.583 63 HD2 ASP 8 HD2 ASP 8 -3.177 6.242 2.488 64 H PHE 9 H PHE 9 -4.637 2.843 0.177 65 HA PHE 9 HA PHE 9 -4.889 2.672 -2.108 66 HB2 PHE 9 HB2 PHE 9 -5.518 5.017 -1.546 67 HB3 PHE 9 HB3 PHE 9 -3.947 5.594 -2.065 68 HD1 PHE 9 HD1 PHE 9 -3.549 6.031 -4.438 69 HD2 PHE 9 HD2 PHE 9 -7.049 3.809 -3.282 70 HE1 PHE 9 HE1 PHE 9 -4.425 6.200 -6.729 71 HE2 PHE 9 HE2 PHE 9 -7.908 3.988 -5.584 72 HZ PHE 9 HZ PHE 9 -6.602 5.182 -7.308 73 H ILE 10 H ILE 10 -2.678 1.227 -1.372 74 HA ILE 10 HA ILE 10 -0.681 0.425 -1.896 75 HB ILE 10 HB ILE 10 -2.238 0.846 -4.288 76 HG12 ILE 10 HG11 ILE 10 -0.441 -1.504 -3.529 77 HG13 ILE 10 HG12 ILE 10 -2.043 -1.166 -2.848 78 HG21 ILE 10 HG21 ILE 10 -0.695 0.390 -6.127 79 HG22 ILE 10 HG22 ILE 10 0.708 0.373 -5.034 80 HG23 ILE 10 HG23 ILE 10 -0.188 1.887 -5.332 81 HD11 ILE 10 HD11 ILE 10 -2.246 -2.876 -4.615 82 HD12 ILE 10 HD12 ILE 10 -3.104 -1.403 -5.126 83 HD13 ILE 10 HD13 ILE 10 -1.510 -1.803 -5.824 84 H ASN 11 H ASN 11 -0.626 3.192 -1.122 85 HA ASN 11 HA ASN 11 2.088 4.019 -1.915 86 HB2 ASN 11 HB2 ASN 11 0.209 5.677 -1.697 87 HB3 ASN 11 HB3 ASN 11 0.195 5.395 0.029 88 HD21 ASN 11 HD21 ASN 11 3.264 7.690 -1.538 89 HD22 ASN 11 HD22 ASN 11 2.368 6.489 -2.597 90 H ASN 12 H ASN 12 0.642 3.207 1.307 91 HA ASN 12 HA ASN 12 3.054 3.222 2.767 92 HB2 ASN 12 HB3 ASN 12 0.779 2.960 3.789 93 HB3 ASN 12 HB2 ASN 12 0.698 1.298 3.248 94 HD21 ASN 12 HD21 ASN 12 2.866 2.232 6.635 95 HD22 ASN 12 HD22 ASN 12 2.303 3.521 5.453 96 H LYS 13 H LYS 13 1.932 0.220 1.166 97 HA LYS 13 HA LYS 13 4.275 -1.318 1.830 98 HB2 LYS 13 HB3 LYS 13 2.522 -1.712 -0.670 99 HB3 LYS 13 HB2 LYS 13 3.704 -2.859 -0.088 100 HG2 LYS 13 HG3 LYS 13 1.112 -2.044 1.300 101 HG3 LYS 13 HG2 LYS 13 1.445 -3.573 0.523 102 HD2 LYS 13 HD3 LYS 13 2.757 -2.528 3.113 103 HD3 LYS 13 HD2 LYS 13 1.456 -3.701 3.006 104 HE2 LYS 13 HE3 LYS 13 2.988 -5.317 1.763 105 HE3 LYS 13 HE2 LYS 13 4.314 -4.154 1.906 106 HZ1 LYS 13 HZ1 LYS 13 4.368 -5.818 3.638 107 HZ2 LYS 13 HZ2 LYS 13 2.872 -5.422 4.166 108 HZ3 LYS 13 HZ3 LYS 13 4.110 -4.307 4.305 109 H LEU 14 H LEU 14 3.719 0.759 -0.962 110 HA LEU 14 HA LEU 14 6.287 0.163 -2.307 111 HB2 LEU 14 HB3 LEU 14 4.202 1.087 -3.463 112 HB3 LEU 14 HB2 LEU 14 4.444 2.611 -2.628 113 HG LEU 14 HG LEU 14 6.648 2.912 -3.851 114 HD11 LEU 14 HD11 LEU 14 7.153 1.482 -5.866 115 HD12 LEU 14 HD12 LEU 14 7.259 0.543 -4.370 116 HD13 LEU 14 HD13 LEU 14 5.833 0.370 -5.422 117 HD21 LEU 14 HD21 LEU 14 4.190 2.500 -5.673 118 HD22 LEU 14 HD22 LEU 14 5.619 3.497 -6.045 119 HD23 LEU 14 HD23 LEU 14 4.547 3.953 -4.708 120 H LEU 15 H LEU 15 5.489 2.561 0.224 121 HA LEU 15 HA LEU 15 8.115 3.843 -0.015 122 HB2 LEU 15 HB3 LEU 15 5.907 4.148 2.068 123 HB3 LEU 15 HB2 LEU 15 7.379 5.080 2.110 124 HG LEU 15 HG LEU 15 5.377 5.235 -0.265 125 HD11 LEU 15 HD11 LEU 15 4.448 6.108 1.849 126 HD12 LEU 15 HD12 LEU 15 5.892 7.133 2.092 127 HD13 LEU 15 HD13 LEU 15 4.802 7.425 0.703 128 HD21 LEU 15 HD21 LEU 15 7.655 5.759 -1.058 129 HD22 LEU 15 HD22 LEU 15 6.690 7.237 -0.943 130 HD23 LEU 15 HD23 LEU 15 7.918 6.878 0.306 131 H ASN 16 H ASN 16 8.010 0.978 0.667 132 HA ASN 16 HA ASN 16 10.206 0.985 2.700 133 HB2 ASN 16 HB2 ASN 16 7.798 0.187 3.473 134 HB3 ASN 16 HB3 ASN 16 8.034 -1.193 2.443 135 HD21 ASN 16 HD21 ASN 16 10.100 -1.034 6.023 136 HD22 ASN 16 HD22 ASN 16 9.320 0.465 5.307 137 H GLU 17 H GLU 17 11.516 1.157 0.646 138 HA GLU 17 HA GLU 17 12.188 0.514 -1.587 139 HB2 GLU 17 HB2 GLU 17 13.131 -1.313 0.556 140 HB3 GLU 17 HB3 GLU 17 13.910 -1.257 -1.035 141 HG2 GLU 17 HG2 GLU 17 14.139 1.358 -0.516 142 HG3 GLU 17 HG3 GLU 17 13.761 0.937 1.137 143 HE2 GLU 17 HE2 GLU 17 16.770 -0.616 1.862 144 H HIS 18 H HIS 18 9.823 0.001 -2.174 145 HA HIS 18 HA HIS 18 8.201 -1.284 -3.173 146 HB2 HIS 18 HB2 HIS 18 10.219 -1.241 -4.751 147 HB3 HIS 18 HB3 HIS 18 10.486 -2.935 -4.355 148 HD2 HIS 18 HD2 HIS 18 10.029 -2.772 -7.147 149 HE1 HIS 18 HE2 HIS 18 5.882 -2.995 -6.809 150 HE2 HIS 18 HE3 HIS 18 7.783 -3.248 -8.528 151 H ALA 19 H ALA 19 8.490 -1.999 -0.480 152 HA ALA 19 HA ALA 19 7.465 -3.464 0.982 153 HB1 ALA 19 HB1 ALA 19 6.598 -5.283 -1.336 154 HB2 ALA 19 HB2 ALA 19 5.662 -3.937 -0.646 155 HB3 ALA 19 HB3 ALA 19 6.046 -5.354 0.352 156 H HIS 20 H HIS 20 9.459 -3.811 1.925 157 HA HIS 20 HA HIS 20 11.271 -5.936 1.098 158 HB2 HIS 20 HB2 HIS 20 11.895 -3.741 2.280 159 HB3 HIS 20 HB3 HIS 20 11.322 -4.454 3.777 160 HD2 HIS 20 HD2 HIS 20 14.031 -3.773 4.172 161 HE1 HIS 20 HE2 HIS 20 15.507 -7.333 2.591 162 HE2 HIS 20 HE3 HIS 20 16.210 -5.322 4.037 163 HXT HIS 20 HXT HIS 20 9.952 -8.719 2.936 Start of MODEL 5 1 H1 SER 1 H SER 1 -10.093 -4.934 4.245 2 HA SER 1 HA SER 1 -7.897 -3.001 3.996 3 HB2 SER 1 HB2 SER 1 -6.707 -5.257 4.137 4 HB3 SER 1 HB3 SER 1 -7.741 -5.847 2.818 5 HG SER 1 HG SER 1 -5.679 -5.129 2.135 6 H ASP 2 H ASP 2 -10.461 -4.845 2.451 7 HA ASP 2 HA ASP 2 -10.239 -3.218 -0.044 8 HB2 ASP 2 HB3 ASP 2 -10.647 -5.888 -0.100 9 HB3 ASP 2 HB2 ASP 2 -12.267 -5.497 0.429 10 HD2 ASP 2 HD2 ASP 2 -10.941 -4.618 -3.318 11 H THR 3 H THR 3 -10.953 -2.022 2.415 12 HA THR 3 HA THR 3 -13.392 -0.553 1.568 13 HB THR 3 HB THR 3 -14.402 -2.169 3.031 14 HG1 THR 3 HG1 THR 3 -14.194 0.385 4.224 15 HG21 THR 3 HG21 THR 3 -12.534 -2.756 4.597 16 HG22 THR 3 HG22 THR 3 -14.016 -2.280 5.464 17 HG23 THR 3 HG23 THR 3 -12.647 -1.144 5.349 18 H ARG 4 H ARG 4 -11.274 0.399 0.931 19 HA ARG 4 HA ARG 4 -9.795 2.166 0.913 20 HB2 ARG 4 HB3 ARG 4 -11.658 3.455 3.048 21 HB3 ARG 4 HB2 ARG 4 -10.407 4.295 2.232 22 HG2 ARG 4 HG3 ARG 4 -12.021 4.900 0.612 23 HG3 ARG 4 HG2 ARG 4 -11.757 3.333 -0.081 24 HD2 ARG 4 HD2 ARG 4 -13.650 2.373 1.329 25 HD3 ARG 4 HD3 ARG 4 -13.906 3.967 2.055 26 HE ARG 4 HE ARG 4 -13.995 4.304 -0.789 27 HH11 ARG 4 HH11 ARG 4 -17.450 2.872 0.731 28 HH12 ARG 4 HH12 ARG 4 -15.917 2.698 1.725 29 HH21 ARG 4 HH21 ARG 4 -17.410 3.801 -1.169 30 HH22 ARG 4 HH22 ARG 4 -15.847 4.457 -1.874 31 H TYR 5 H TYR 5 -9.053 0.040 2.620 32 HA TYR 5 HA TYR 5 -6.722 1.503 3.923 33 HB2 TYR 5 HB3 TYR 5 -8.775 0.611 5.441 34 HB3 TYR 5 HB2 TYR 5 -8.128 -0.961 5.135 35 HD1 TYR 5 HD1 TYR 5 -7.529 2.348 6.743 36 HD2 TYR 5 HD2 TYR 5 -5.884 -1.599 6.239 37 HE1 TYR 5 HE1 TYR 5 -5.947 2.760 8.576 38 HE2 TYR 5 HE2 TYR 5 -4.312 -1.172 8.065 39 HH TYR 5 HH TYR 5 -3.596 0.278 9.589 40 H ASN 6 H ASN 6 -6.585 0.605 1.382 41 HA ASN 6 HA ASN 6 -4.996 -1.992 1.481 42 HB2 ASN 6 HB3 ASN 6 -6.791 -1.435 -0.287 43 HB3 ASN 6 HB2 ASN 6 -5.684 -0.259 -0.960 44 HD21 ASN 6 HD21 ASN 6 -5.000 -4.293 -1.596 45 HD22 ASN 6 HD22 ASN 6 -6.146 -3.717 -0.283 46 H LYS 7 H LYS 7 -3.684 -0.133 3.052 47 HA LYS 7 HA LYS 7 -1.723 0.711 3.515 48 HB2 LYS 7 HB3 LYS 7 -0.675 -1.073 1.294 49 HB3 LYS 7 HB2 LYS 7 0.354 -0.047 2.281 50 HG2 LYS 7 HG2 LYS 7 0.388 -2.130 3.364 51 HG3 LYS 7 HG3 LYS 7 -0.540 -1.058 4.396 52 HD2 LYS 7 HD3 LYS 7 -2.241 -2.676 2.517 53 HD3 LYS 7 HD2 LYS 7 -1.207 -3.666 3.534 54 HE2 LYS 7 HE2 LYS 7 -2.127 -2.592 5.617 55 HE3 LYS 7 HE3 LYS 7 -3.156 -1.537 4.645 56 HZ1 LYS 7 HZ1 LYS 7 -4.328 -3.475 5.444 57 HZ2 LYS 7 HZ2 LYS 7 -3.284 -4.499 4.716 58 HZ3 LYS 7 HZ3 LYS 7 -4.248 -3.511 3.775 59 H ASP 8 H ASP 8 -2.602 2.601 3.261 60 HA ASP 8 HA ASP 8 -3.166 4.790 2.323 61 HB2 ASP 8 HB2 ASP 8 -1.203 4.993 3.541 62 HB3 ASP 8 HB3 ASP 8 -0.240 4.255 2.277 63 HD2 ASP 8 HD2 ASP 8 -1.558 8.110 1.751 64 H PHE 9 H PHE 9 -4.193 3.013 0.510 65 HA PHE 9 HA PHE 9 -4.716 2.542 -1.693 66 HB2 PHE 9 HB2 PHE 9 -5.505 4.895 -1.254 67 HB3 PHE 9 HB3 PHE 9 -4.105 5.527 -2.095 68 HD1 PHE 9 HD1 PHE 9 -4.157 5.694 -4.539 69 HD2 PHE 9 HD2 PHE 9 -7.167 3.353 -2.543 70 HE1 PHE 9 HE1 PHE 9 -5.418 5.503 -6.642 71 HE2 PHE 9 HE2 PHE 9 -8.414 3.174 -4.657 72 HZ PHE 9 HZ PHE 9 -7.545 4.245 -6.708 73 H ILE 10 H ILE 10 -2.235 1.477 -1.134 74 HA ILE 10 HA ILE 10 -0.211 0.871 -1.878 75 HB ILE 10 HB ILE 10 -2.176 0.687 -3.991 76 HG12 ILE 10 HG11 ILE 10 0.037 -1.258 -3.178 77 HG13 ILE 10 HG12 ILE 10 -1.504 -1.021 -2.332 78 HG21 ILE 10 HG21 ILE 10 0.661 0.447 -5.151 79 HG22 ILE 10 HG22 ILE 10 -0.874 0.099 -5.977 80 HG23 ILE 10 HG23 ILE 10 -0.486 1.764 -5.523 81 HD11 ILE 10 HD11 ILE 10 -1.207 -2.113 -5.206 82 HD12 ILE 10 HD12 ILE 10 -2.767 -1.762 -4.414 83 HD13 ILE 10 HD13 ILE 10 -1.689 -3.013 -3.750 84 H ASN 11 H ASN 11 -0.454 3.690 -1.473 85 HA ASN 11 HA ASN 11 1.879 4.760 -2.922 86 HB2 ASN 11 HB3 ASN 11 -0.226 6.111 -2.585 87 HB3 ASN 11 HB2 ASN 11 0.138 6.194 -0.875 88 HD21 ASN 11 HD21 ASN 11 2.320 8.572 -3.457 89 HD22 ASN 11 HD22 ASN 11 1.431 7.091 -4.076 90 H ASN 12 H ASN 12 1.192 4.346 0.618 91 HA ASN 12 HA ASN 12 3.807 5.033 1.466 92 HB2 ASN 12 HB2 ASN 12 1.817 4.681 2.987 93 HB3 ASN 12 HB3 ASN 12 2.043 2.948 2.878 94 HD21 ASN 12 HD21 ASN 12 4.487 5.187 5.342 95 HD22 ASN 12 HD22 ASN 12 3.401 5.962 4.080 96 H LYS 13 H LYS 13 2.936 1.594 0.826 97 HA LYS 13 HA LYS 13 5.519 0.510 1.128 98 HB2 LYS 13 HB2 LYS 13 3.614 -0.530 -1.036 99 HB3 LYS 13 HB3 LYS 13 4.813 -1.429 -0.134 100 HG2 LYS 13 HG2 LYS 13 2.121 -0.345 0.893 101 HG3 LYS 13 HG3 LYS 13 2.546 -1.996 0.533 102 HD2 LYS 13 HD3 LYS 13 2.646 -2.047 2.791 103 HD3 LYS 13 HD2 LYS 13 4.360 -1.800 2.417 104 HE2 LYS 13 HE2 LYS 13 4.194 0.592 3.101 105 HE3 LYS 13 HE3 LYS 13 2.438 0.471 3.266 106 HZ1 LYS 13 HZ1 LYS 13 3.585 0.306 5.368 107 HZ2 LYS 13 HZ2 LYS 13 4.451 -0.990 4.878 108 HZ3 LYS 13 HZ3 LYS 13 2.792 -1.128 5.040 109 H LEU 14 H LEU 14 4.164 1.966 -1.762 110 HA LEU 14 HA LEU 14 6.499 1.441 -3.531 111 HB2 LEU 14 HB2 LEU 14 4.113 1.763 -4.306 112 HB3 LEU 14 HB3 LEU 14 4.163 3.460 -3.877 113 HG LEU 14 HG LEU 14 6.204 2.320 -5.878 114 HD11 LEU 14 HD11 LEU 14 4.617 2.745 -7.763 115 HD12 LEU 14 HD12 LEU 14 3.991 1.490 -6.680 116 HD13 LEU 14 HD13 LEU 14 3.316 3.135 -6.611 117 HD21 LEU 14 HD21 LEU 14 4.857 5.108 -5.688 118 HD22 LEU 14 HD22 LEU 14 6.527 4.739 -5.212 119 HD23 LEU 14 HD23 LEU 14 6.056 4.617 -6.908 120 H LEU 15 H LEU 15 5.753 4.256 -1.429 121 HA LEU 15 HA LEU 15 8.134 5.684 -2.464 122 HB2 LEU 15 HB3 LEU 15 6.252 6.394 -0.181 123 HB3 LEU 15 HB2 LEU 15 7.557 7.415 -0.729 124 HG LEU 15 HG LEU 15 5.141 6.648 -2.541 125 HD11 LEU 15 HD11 LEU 15 5.802 9.229 -1.027 126 HD12 LEU 15 HD12 LEU 15 4.422 8.952 -2.136 127 HD13 LEU 15 HD13 LEU 15 4.527 8.049 -0.605 128 HD21 LEU 15 HD21 LEU 15 5.982 8.418 -4.061 129 HD22 LEU 15 HD22 LEU 15 7.449 8.612 -3.065 130 HD23 LEU 15 HD23 LEU 15 7.142 7.088 -3.937 131 H ASN 16 H ASN 16 8.443 3.152 -1.123 132 HA ASN 16 HA ASN 16 10.901 3.704 0.470 133 HB2 ASN 16 HB2 ASN 16 8.867 3.336 1.793 134 HB3 ASN 16 HB3 ASN 16 8.764 1.719 1.093 135 HD21 ASN 16 HD21 ASN 16 11.501 2.391 4.137 136 HD22 ASN 16 HD22 ASN 16 10.665 3.773 3.265 137 H GLU 17 H GLU 17 9.571 0.808 -0.445 138 HA GLU 17 HA GLU 17 11.577 -0.580 -1.556 139 HB2 GLU 17 HB3 GLU 17 8.925 -0.560 -2.910 140 HB3 GLU 17 HB2 GLU 17 10.117 -1.846 -3.135 141 HG2 GLU 17 HG2 GLU 17 9.944 -2.081 -0.469 142 HG3 GLU 17 HG3 GLU 17 8.494 -1.139 -0.600 143 HE2 GLU 17 HE2 GLU 17 6.843 -1.833 -1.787 144 H HIS 18 H HIS 18 10.092 1.680 -3.249 145 HA HIS 18 HA HIS 18 12.359 2.309 -5.150 146 HB2 HIS 18 HB2 HIS 18 9.362 2.255 -5.919 147 HB3 HIS 18 HB3 HIS 18 10.542 3.143 -6.859 148 HD2 HIS 18 HD2 HIS 18 9.151 1.360 -8.580 149 HE1 HIS 18 HE2 HIS 18 12.115 -1.541 -8.224 150 HE2 HIS 18 HE3 HIS 18 10.149 -0.835 -9.725 151 H ALA 19 H ALA 19 12.851 3.605 -3.241 152 HA ALA 19 HA ALA 19 11.063 5.361 -1.820 153 HB1 ALA 19 HB1 ALA 19 14.130 5.198 -1.801 154 HB2 ALA 19 HB2 ALA 19 13.146 6.179 -0.690 155 HB3 ALA 19 HB3 ALA 19 12.980 4.428 -0.686 156 H HIS 20 H HIS 20 10.497 6.352 -4.029 157 HA HIS 20 HA HIS 20 11.974 8.444 -5.268 158 HB2 HIS 20 HB3 HIS 20 9.912 7.260 -6.180 159 HB3 HIS 20 HB2 HIS 20 8.917 8.341 -5.229 160 HD2 HIS 20 HD2 HIS 20 8.145 8.664 -7.923 161 HE1 HIS 20 HE2 HIS 20 11.085 11.486 -8.785 162 HE2 HIS 20 HE3 HIS 20 8.865 10.545 -9.686 163 HXT HIS 20 HXT HIS 20 9.967 10.822 -2.577 Start of MODEL 6 1 H1 SER 1 H SER 1 -10.121 -4.889 4.330 2 HA SER 1 HA SER 1 -7.882 -3.040 3.829 3 HB2 SER 1 HB3 SER 1 -6.767 -5.270 4.265 4 HB3 SER 1 HB2 SER 1 -7.801 -6.007 3.019 5 HG SER 1 HG SER 1 -5.717 -5.423 2.272 6 H ASP 2 H ASP 2 -10.441 -5.025 2.449 7 HA ASP 2 HA ASP 2 -10.205 -3.599 -0.168 8 HB2 ASP 2 HB2 ASP 2 -10.575 -6.266 -0.016 9 HB3 ASP 2 HB3 ASP 2 -12.210 -5.864 0.462 10 HD2 ASP 2 HD2 ASP 2 -13.264 -5.408 -2.753 11 H THR 3 H THR 3 -10.966 -2.223 2.182 12 HA THR 3 HA THR 3 -13.372 -0.819 1.174 13 HB THR 3 HB THR 3 -14.446 -2.372 2.663 14 HG1 THR 3 HG1 THR 3 -15.169 -0.247 2.488 15 HG21 THR 3 HG21 THR 3 -12.812 -1.233 5.014 16 HG22 THR 3 HG22 THR 3 -14.178 -2.372 5.112 17 HG23 THR 3 HG23 THR 3 -12.654 -2.877 4.339 18 H ARG 4 H ARG 4 -11.222 0.121 0.596 19 HA ARG 4 HA ARG 4 -9.755 1.902 0.591 20 HB2 ARG 4 HB2 ARG 4 -11.714 3.244 2.600 21 HB3 ARG 4 HB3 ARG 4 -10.429 4.068 1.824 22 HG2 ARG 4 HG3 ARG 4 -11.904 4.610 0.057 23 HG3 ARG 4 HG2 ARG 4 -11.707 2.994 -0.504 24 HD2 ARG 4 HD3 ARG 4 -14.061 3.364 -0.401 25 HD3 ARG 4 HD2 ARG 4 -13.706 2.248 0.897 26 HE ARG 4 HE ARG 4 -14.259 3.862 2.526 27 HH11 ARG 4 HH11 ARG 4 -15.185 6.878 0.011 28 HH12 ARG 4 HH12 ARG 4 -14.311 5.413 -0.667 29 HH21 ARG 4 HH21 ARG 4 -15.282 5.618 3.213 30 HH22 ARG 4 HH22 ARG 4 -15.697 6.983 2.060 31 H TYR 5 H TYR 5 -9.083 -0.169 2.395 32 HA TYR 5 HA TYR 5 -6.860 1.362 3.816 33 HB2 TYR 5 HB2 TYR 5 -8.973 0.455 5.216 34 HB3 TYR 5 HB3 TYR 5 -8.297 -1.115 4.965 35 HD1 TYR 5 HD1 TYR 5 -6.201 -1.772 6.261 36 HD2 TYR 5 HD2 TYR 5 -7.751 2.237 6.525 37 HE1 TYR 5 HE1 TYR 5 -4.753 -1.332 8.186 38 HE2 TYR 5 HE2 TYR 5 -6.294 2.661 8.456 39 HH TYR 5 HH TYR 5 -4.756 1.834 9.827 40 H ASN 6 H ASN 6 -6.567 0.400 1.276 41 HA ASN 6 HA ASN 6 -4.852 -2.110 1.567 42 HB2 ASN 6 HB3 ASN 6 -6.627 -1.777 -0.280 43 HB3 ASN 6 HB2 ASN 6 -5.572 -0.576 -0.994 44 HD21 ASN 6 HD21 ASN 6 -4.625 -4.593 -1.353 45 HD22 ASN 6 HD22 ASN 6 -5.845 -4.009 -0.111 46 H LYS 7 H LYS 7 -3.709 -0.115 3.062 47 HA LYS 7 HA LYS 7 -1.808 0.818 3.552 48 HB2 LYS 7 HB2 LYS 7 -0.580 -0.901 1.375 49 HB3 LYS 7 HB3 LYS 7 0.351 0.185 2.395 50 HG2 LYS 7 HG2 LYS 7 0.476 -1.875 3.507 51 HG3 LYS 7 HG3 LYS 7 -0.593 -0.885 4.480 52 HD2 LYS 7 HD3 LYS 7 -2.073 -2.591 2.509 53 HD3 LYS 7 HD2 LYS 7 -1.006 -3.533 3.537 54 HE2 LYS 7 HE3 LYS 7 -2.088 -2.613 5.609 55 HE3 LYS 7 HE2 LYS 7 -3.137 -1.577 4.635 56 HZ1 LYS 7 HZ1 LYS 7 -4.266 -3.571 5.265 57 HZ2 LYS 7 HZ2 LYS 7 -4.102 -3.545 3.638 58 HZ3 LYS 7 HZ3 LYS 7 -3.103 -4.531 4.545 59 H ASP 8 H ASP 8 -2.748 2.663 3.276 60 HA ASP 8 HA ASP 8 -3.407 4.809 2.316 61 HB2 ASP 8 HB3 ASP 8 -1.461 5.091 3.565 62 HB3 ASP 8 HB2 ASP 8 -0.452 4.412 2.304 63 HD2 ASP 8 HD2 ASP 8 0.829 6.017 2.325 64 H PHE 9 H PHE 9 -4.320 3.004 0.477 65 HA PHE 9 HA PHE 9 -4.792 2.522 -1.733 66 HB2 PHE 9 HB2 PHE 9 -5.621 4.858 -1.344 67 HB3 PHE 9 HB3 PHE 9 -4.209 5.509 -2.151 68 HD1 PHE 9 HD1 PHE 9 -4.169 5.620 -4.604 69 HD2 PHE 9 HD2 PHE 9 -7.235 3.305 -2.661 70 HE1 PHE 9 HE1 PHE 9 -5.360 5.383 -6.741 71 HE2 PHE 9 HE2 PHE 9 -8.413 3.082 -4.811 72 HZ PHE 9 HZ PHE 9 -7.480 4.116 -6.852 73 H ILE 10 H ILE 10 -2.347 1.441 -1.119 74 HA ILE 10 HA ILE 10 -0.335 0.813 -1.786 75 HB ILE 10 HB ILE 10 -2.179 0.732 -4.000 76 HG12 ILE 10 HG11 ILE 10 -0.007 -1.255 -3.184 77 HG13 ILE 10 HG12 ILE 10 -1.572 -1.035 -2.380 78 HG21 ILE 10 HG21 ILE 10 -0.414 1.873 -5.401 79 HG22 ILE 10 HG22 ILE 10 -0.799 0.237 -5.954 80 HG23 ILE 10 HG23 ILE 10 0.705 0.528 -5.050 81 HD11 ILE 10 HD11 ILE 10 -2.779 -1.694 -4.514 82 HD12 ILE 10 HD12 ILE 10 -1.203 -2.003 -5.293 83 HD13 ILE 10 HD13 ILE 10 -1.710 -2.974 -3.893 84 H ASN 11 H ASN 11 -0.541 3.640 -1.330 85 HA ASN 11 HA ASN 11 1.924 4.681 -2.559 86 HB2 ASN 11 HB3 ASN 11 -0.116 6.122 -2.243 87 HB3 ASN 11 HB2 ASN 11 0.125 6.039 -0.512 88 HD21 ASN 11 HD21 ASN 11 2.632 8.488 -2.713 89 HD22 ASN 11 HD22 ASN 11 1.766 7.083 -3.516 90 H ASN 12 H ASN 12 0.996 4.108 0.894 91 HA ASN 12 HA ASN 12 3.558 4.553 1.995 92 HB2 ASN 12 HB3 ASN 12 1.465 4.207 3.338 93 HB3 ASN 12 HB2 ASN 12 1.526 2.484 3.028 94 HD21 ASN 12 HD21 ASN 12 3.962 4.123 5.932 95 HD22 ASN 12 HD22 ASN 12 3.090 5.161 4.691 96 H LYS 13 H LYS 13 2.581 1.293 0.879 97 HA LYS 13 HA LYS 13 5.122 0.053 1.425 98 HB2 LYS 13 HB3 LYS 13 3.182 -0.818 -0.787 99 HB3 LYS 13 HB2 LYS 13 4.543 -1.755 -0.212 100 HG2 LYS 13 HG2 LYS 13 2.004 -1.056 1.330 101 HG3 LYS 13 HG3 LYS 13 2.485 -2.629 0.743 102 HD2 LYS 13 HD2 LYS 13 3.802 -1.051 3.041 103 HD3 LYS 13 HD3 LYS 13 2.719 -2.423 3.196 104 HE2 LYS 13 HE2 LYS 13 4.436 -3.912 2.013 105 HE3 LYS 13 HE3 LYS 13 5.539 -2.528 1.934 106 HZ1 LYS 13 HZ1 LYS 13 5.467 -2.408 4.357 107 HZ2 LYS 13 HZ2 LYS 13 4.449 -3.685 4.437 108 HZ3 LYS 13 HZ3 LYS 13 5.991 -3.904 3.829 109 H LEU 14 H LEU 14 4.060 1.739 -1.484 110 HA LEU 14 HA LEU 14 6.507 1.220 -3.054 111 HB2 LEU 14 HB2 LEU 14 4.261 1.746 -4.087 112 HB3 LEU 14 HB3 LEU 14 4.331 3.369 -3.422 113 HG LEU 14 HG LEU 14 6.310 3.900 -4.873 114 HD11 LEU 14 HD11 LEU 14 5.900 1.096 -6.118 115 HD12 LEU 14 HD12 LEU 14 7.328 1.637 -5.200 116 HD13 LEU 14 HD13 LEU 14 6.959 2.375 -6.765 117 HD21 LEU 14 HD21 LEU 14 3.865 2.842 -6.429 118 HD22 LEU 14 HD22 LEU 14 5.049 4.036 -7.016 119 HD23 LEU 14 HD23 LEU 14 3.999 4.435 -5.645 120 H LEU 15 H LEU 15 5.745 3.847 -0.752 121 HA LEU 15 HA LEU 15 8.202 5.325 -1.485 122 HB2 LEU 15 HB3 LEU 15 6.185 5.763 0.765 123 HB3 LEU 15 HB2 LEU 15 7.524 6.832 0.447 124 HG LEU 15 HG LEU 15 5.229 6.376 -1.604 125 HD11 LEU 15 HD11 LEU 15 5.803 8.676 0.344 126 HD12 LEU 15 HD12 LEU 15 4.480 7.480 0.474 127 HD13 LEU 15 HD13 LEU 15 4.512 8.620 -0.897 128 HD21 LEU 15 HD21 LEU 15 7.565 8.380 -1.645 129 HD22 LEU 15 HD22 LEU 15 6.183 8.332 -2.778 130 HD23 LEU 15 HD23 LEU 15 7.341 6.993 -2.740 131 H ASN 16 H ASN 16 8.386 2.596 -0.383 132 HA ASN 16 HA ASN 16 10.697 3.003 1.458 133 HB2 ASN 16 HB2 ASN 16 8.475 2.822 2.590 134 HB3 ASN 16 HB3 ASN 16 8.358 1.198 1.952 135 HD21 ASN 16 HD21 ASN 16 10.811 1.875 5.236 136 HD22 ASN 16 HD22 ASN 16 10.176 3.253 4.204 137 H GLU 17 H GLU 17 9.187 0.202 0.737 138 HA GLU 17 HA GLU 17 11.156 -1.600 0.069 139 HB2 GLU 17 HB3 GLU 17 8.607 -1.578 -1.456 140 HB3 GLU 17 HB2 GLU 17 9.671 -2.979 -1.312 141 HG2 GLU 17 HG3 GLU 17 9.237 -2.623 1.332 142 HG3 GLU 17 HG2 GLU 17 7.883 -1.653 0.820 143 HE2 GLU 17 HE2 GLU 17 7.629 -5.614 0.768 144 H HIS 18 H HIS 18 9.767 0.149 -2.224 145 HA HIS 18 HA HIS 18 12.201 0.386 -4.014 146 HB2 HIS 18 HB3 HIS 18 9.327 -0.132 -5.005 147 HB3 HIS 18 HB2 HIS 18 10.576 0.485 -6.067 148 HD2 HIS 18 HD2 HIS 18 9.444 -1.858 -7.219 149 HE1 HIS 18 HE2 HIS 18 12.501 -4.238 -5.695 150 HE2 HIS 18 HE3 HIS 18 10.667 -4.211 -7.501 151 H ALA 19 H ALA 19 11.779 2.049 -2.032 152 HA ALA 19 HA ALA 19 10.431 4.171 -1.654 153 HB1 ALA 19 HB1 ALA 19 12.471 5.441 -0.940 154 HB2 ALA 19 HB2 ALA 19 13.504 4.275 -1.799 155 HB3 ALA 19 HB3 ALA 19 12.482 3.749 -0.440 156 H HIS 20 H HIS 20 9.537 4.633 -3.648 157 HA HIS 20 HA HIS 20 10.572 6.118 -5.845 158 HB2 HIS 20 HB3 HIS 20 8.317 4.965 -5.710 159 HB3 HIS 20 HB2 HIS 20 7.678 6.364 -4.878 160 HD2 HIS 20 HD2 HIS 20 6.090 5.989 -7.174 161 HE1 HIS 20 HE2 HIS 20 8.647 8.041 -9.741 162 HE2 HIS 20 HE3 HIS 20 6.238 7.150 -9.579 163 HXT HIS 20 HXT HIS 20 11.099 9.495 -4.836 Start of MODEL 7 1 H1 SER 1 H SER 1 -12.476 -3.517 0.827 2 HA SER 1 HA SER 1 -9.823 -2.314 1.350 3 HB2 SER 1 HB3 SER 1 -9.600 -4.766 1.953 4 HB3 SER 1 HB2 SER 1 -10.201 -5.198 0.336 5 HG SER 1 HG SER 1 -7.924 -5.215 0.511 6 H ASP 2 H ASP 2 -12.070 -3.517 -1.096 7 HA ASP 2 HA ASP 2 -10.460 -2.163 -3.225 8 HB2 ASP 2 HB2 ASP 2 -11.513 -4.629 -3.565 9 HB3 ASP 2 HB3 ASP 2 -13.042 -3.788 -3.703 10 HD2 ASP 2 HD2 ASP 2 -10.180 -3.540 -6.585 11 H THR 3 H THR 3 -11.826 -0.686 -1.154 12 HA THR 3 HA THR 3 -13.224 1.343 -2.826 13 HB THR 3 HB THR 3 -14.549 1.794 -0.713 14 HG1 THR 3 HG1 THR 3 -14.661 0.186 0.842 15 HG21 THR 3 HG21 THR 3 -15.636 0.415 -2.527 16 HG22 THR 3 HG22 THR 3 -16.218 -0.023 -0.895 17 HG23 THR 3 HG23 THR 3 -15.041 -1.064 -1.730 18 H ARG 4 H ARG 4 -10.656 1.448 -2.726 19 HA ARG 4 HA ARG 4 -8.760 2.697 -2.247 20 HB2 ARG 4 HB2 ARG 4 -10.747 4.811 -1.131 21 HB3 ARG 4 HB3 ARG 4 -9.071 5.103 -1.352 22 HG2 ARG 4 HG2 ARG 4 -9.578 5.828 -3.543 23 HG3 ARG 4 HG3 ARG 4 -9.639 4.150 -3.981 24 HD2 ARG 4 HD2 ARG 4 -12.128 4.085 -3.506 25 HD3 ARG 4 HD3 ARG 4 -12.079 5.790 -3.026 26 HE ARG 4 HE ARG 4 -10.902 5.575 -5.640 27 HH11 ARG 4 HH11 ARG 4 -14.937 5.675 -5.706 28 HH12 ARG 4 HH12 ARG 4 -14.098 5.219 -4.138 29 HH21 ARG 4 HH21 ARG 4 -13.818 6.137 -7.440 30 HH22 ARG 4 HH22 ARG 4 -11.983 6.095 -7.426 31 H TYR 5 H TYR 5 -9.482 0.771 -0.318 32 HA TYR 5 HA TYR 5 -7.574 1.695 1.898 33 HB2 TYR 5 HB2 TYR 5 -10.231 1.528 2.347 34 HB3 TYR 5 HB3 TYR 5 -9.989 -0.188 2.301 35 HD1 TYR 5 HD1 TYR 5 -9.020 2.987 4.063 36 HD2 TYR 5 HD2 TYR 5 -8.970 -1.310 4.305 37 HE1 TYR 5 HE1 TYR 5 -8.380 3.119 6.430 38 HE2 TYR 5 HE2 TYR 5 -8.333 -1.163 6.669 39 HH TYR 5 HH TYR 5 -7.885 1.988 8.277 40 H ASN 6 H ASN 6 -6.668 0.519 -0.374 41 HA ASN 6 HA ASN 6 -5.755 -2.250 0.600 42 HB2 ASN 6 HB3 ASN 6 -6.856 -1.947 -1.710 43 HB3 ASN 6 HB2 ASN 6 -5.466 -1.006 -2.202 44 HD21 ASN 6 HD21 ASN 6 -5.127 -5.115 -1.941 45 HD22 ASN 6 HD22 ASN 6 -6.562 -4.220 -1.224 46 H LYS 7 H LYS 7 -4.709 -0.483 2.223 47 HA LYS 7 HA LYS 7 -2.803 0.109 3.223 48 HB2 LYS 7 HB2 LYS 7 -1.237 -1.253 1.006 49 HB3 LYS 7 HB3 LYS 7 -0.536 -0.594 2.473 50 HG2 LYS 7 HG2 LYS 7 -2.616 -2.864 2.352 51 HG3 LYS 7 HG3 LYS 7 -0.895 -3.100 2.540 52 HD2 LYS 7 HD2 LYS 7 -2.750 -1.688 4.565 53 HD3 LYS 7 HD3 LYS 7 -2.208 -3.353 4.657 54 HE2 LYS 7 HE2 LYS 7 0.213 -2.576 4.872 55 HE3 LYS 7 HE3 LYS 7 -0.329 -0.892 4.802 56 HZ1 LYS 7 HZ1 LYS 7 -1.098 -2.871 6.870 57 HZ2 LYS 7 HZ2 LYS 7 -0.018 -1.657 7.056 58 HZ3 LYS 7 HZ3 LYS 7 -1.627 -1.288 6.795 59 H ASP 8 H ASP 8 -3.531 2.048 3.078 60 HA ASP 8 HA ASP 8 -3.943 4.311 2.290 61 HB2 ASP 8 HB2 ASP 8 -2.151 4.292 3.791 62 HB3 ASP 8 HB3 ASP 8 -1.034 3.707 2.571 63 HD2 ASP 8 HD2 ASP 8 0.307 5.217 2.990 64 H PHE 9 H PHE 9 -4.737 2.819 0.147 65 HA PHE 9 HA PHE 9 -4.946 2.628 -2.146 66 HB2 PHE 9 HB2 PHE 9 -5.650 4.958 -1.597 67 HB3 PHE 9 HB3 PHE 9 -4.088 5.576 -2.092 68 HD1 PHE 9 HD1 PHE 9 -7.118 3.701 -3.357 69 HD2 PHE 9 HD2 PHE 9 -3.668 6.027 -4.458 70 HE1 PHE 9 HE1 PHE 9 -7.948 3.858 -5.670 71 HE2 PHE 9 HE2 PHE 9 -4.515 6.173 -6.761 72 HZ PHE 9 HZ PHE 9 -6.651 5.092 -7.372 73 H ILE 10 H ILE 10 -2.705 1.252 -1.373 74 HA ILE 10 HA ILE 10 -0.677 0.503 -1.864 75 HB ILE 10 HB ILE 10 -2.202 0.885 -4.284 76 HG12 ILE 10 HG12 ILE 10 -0.364 -1.421 -3.488 77 HG13 ILE 10 HG11 ILE 10 -1.986 -1.122 -2.835 78 HG21 ILE 10 HG21 ILE 10 -0.609 0.460 -6.091 79 HG22 ILE 10 HG22 ILE 10 0.769 0.483 -4.968 80 HG23 ILE 10 HG23 ILE 10 -0.157 1.972 -5.291 81 HD11 ILE 10 HD11 ILE 10 -1.384 -1.748 -5.800 82 HD12 ILE 10 HD12 ILE 10 -2.999 -1.383 -5.133 83 HD13 ILE 10 HD13 ILE 10 -2.118 -2.836 -4.604 84 H ASN 11 H ASN 11 -0.714 3.263 -1.076 85 HA ASN 11 HA ASN 11 1.981 4.186 -1.823 86 HB2 ASN 11 HB2 ASN 11 0.031 5.769 -1.588 87 HB3 ASN 11 HB3 ASN 11 0.035 5.470 0.136 88 HD21 ASN 11 HD21 ASN 11 3.010 7.889 -1.420 89 HD22 ASN 11 HD22 ASN 11 2.161 6.662 -2.487 90 H ASN 12 H ASN 12 0.523 3.292 1.369 91 HA ASN 12 HA ASN 12 2.918 3.347 2.861 92 HB2 ASN 12 HB2 ASN 12 0.627 3.029 3.840 93 HB3 ASN 12 HB3 ASN 12 0.597 1.370 3.292 94 HD21 ASN 12 HD21 ASN 12 2.688 2.335 6.717 95 HD22 ASN 12 HD22 ASN 12 2.114 3.616 5.534 96 H LYS 13 H LYS 13 1.867 0.352 1.200 97 HA LYS 13 HA LYS 13 4.193 -1.188 1.897 98 HB2 LYS 13 HB2 LYS 13 2.540 -1.562 -0.659 99 HB3 LYS 13 HB3 LYS 13 3.726 -2.695 -0.052 100 HG2 LYS 13 HG2 LYS 13 1.060 -1.957 1.233 101 HG3 LYS 13 HG3 LYS 13 1.484 -3.477 0.485 102 HD2 LYS 13 HD3 LYS 13 2.587 -2.370 3.142 103 HD3 LYS 13 HD2 LYS 13 1.382 -3.631 2.950 104 HE2 LYS 13 HE3 LYS 13 3.117 -5.117 1.792 105 HE3 LYS 13 HE2 LYS 13 4.333 -3.859 2.059 106 HZ1 LYS 13 HZ1 LYS 13 2.806 -5.218 4.206 107 HZ2 LYS 13 HZ2 LYS 13 3.930 -4.055 4.444 108 HZ3 LYS 13 HZ3 LYS 13 4.393 -5.515 3.773 109 H LEU 14 H LEU 14 3.700 0.943 -0.865 110 HA LEU 14 HA LEU 14 6.292 0.426 -2.171 111 HB2 LEU 14 HB3 LEU 14 4.235 1.218 -3.328 112 HB3 LEU 14 HB2 LEU 14 4.276 2.754 -2.501 113 HG LEU 14 HG LEU 14 6.693 1.930 -4.202 114 HD11 LEU 14 HD21 LEU 14 5.620 2.843 -6.266 115 HD12 LEU 14 HD22 LEU 14 4.742 1.422 -5.672 116 HD13 LEU 14 HD23 LEU 14 4.076 3.052 -5.400 117 HD21 LEU 14 HD11 LEU 14 5.345 4.685 -3.731 118 HD22 LEU 14 HD12 LEU 14 6.826 4.396 -4.676 119 HD23 LEU 14 HD13 LEU 14 6.823 4.117 -2.928 120 H LEU 15 H LEU 15 5.409 2.817 0.332 121 HA LEU 15 HA LEU 15 8.074 4.098 0.165 122 HB2 LEU 15 HB3 LEU 15 5.758 4.523 2.107 123 HB3 LEU 15 HB2 LEU 15 7.220 5.471 2.119 124 HG LEU 15 HG LEU 15 5.256 5.456 -0.296 125 HD11 LEU 15 HD21 LEU 15 5.708 7.489 1.957 126 HD12 LEU 15 HD22 LEU 15 4.630 7.681 0.540 127 HD13 LEU 15 HD23 LEU 15 4.285 6.426 1.758 128 HD21 LEU 15 HD11 LEU 15 7.585 5.958 -1.009 129 HD22 LEU 15 HD12 LEU 15 6.551 7.394 -1.099 130 HD23 LEU 15 HD13 LEU 15 7.720 7.217 0.244 131 H ASN 16 H ASN 16 7.849 1.274 0.935 132 HA ASN 16 HA ASN 16 9.834 1.253 3.161 133 HB2 ASN 16 HB2 ASN 16 7.447 1.161 3.903 134 HB3 ASN 16 HB3 ASN 16 7.337 -0.390 3.098 135 HD21 ASN 16 HD21 ASN 16 9.262 -0.194 6.772 136 HD22 ASN 16 HD22 ASN 16 8.880 1.315 5.798 137 H GLU 17 H GLU 17 8.250 -1.287 1.832 138 HA GLU 17 HA GLU 17 10.182 -3.164 1.226 139 HB2 GLU 17 HB2 GLU 17 7.933 -2.714 -0.655 140 HB3 GLU 17 HB3 GLU 17 8.876 -4.202 -0.555 141 HG2 GLU 17 HG3 GLU 17 8.033 -4.161 2.016 142 HG3 GLU 17 HG2 GLU 17 6.827 -3.042 1.436 143 HE2 GLU 17 HE2 GLU 17 5.102 -5.341 -0.578 144 H HIS 18 H HIS 18 9.233 -1.195 -1.131 145 HA HIS 18 HA HIS 18 11.965 -0.861 -2.400 146 HB2 HIS 18 HB2 HIS 18 10.018 -1.958 -3.767 147 HB3 HIS 18 HB3 HIS 18 9.300 -0.363 -3.861 148 HD2 HIS 18 HD2 HIS 18 9.749 -1.244 -6.515 149 HE1 HIS 18 HE2 HIS 18 13.632 0.261 -6.663 150 HE2 HIS 18 HE3 HIS 18 11.729 -0.567 -8.188 151 H ALA 19 H ALA 19 11.139 0.577 -0.122 152 HA ALA 19 HA ALA 19 10.335 2.818 0.425 153 HB1 ALA 19 HB1 ALA 19 13.366 2.378 0.731 154 HB2 ALA 19 HB2 ALA 19 12.408 3.584 1.621 155 HB3 ALA 19 HB3 ALA 19 12.061 1.869 1.829 156 H HIS 20 H HIS 20 9.856 3.765 -1.611 157 HA HIS 20 HA HIS 20 11.608 5.419 -3.180 158 HB2 HIS 20 HB3 HIS 20 9.316 4.554 -3.859 159 HB3 HIS 20 HB2 HIS 20 8.598 5.887 -2.983 160 HD2 HIS 20 HD2 HIS 20 7.721 6.098 -5.654 161 HE1 HIS 20 HE2 HIS 20 11.081 8.178 -6.970 162 HE2 HIS 20 HE3 HIS 20 8.664 7.609 -7.650 163 HXT HIS 20 HXT HIS 20 12.075 8.449 -1.357 Start of MODEL 8 1 H1 SER 1 H SER 1 -12.068 -3.901 1.861 2 HA SER 1 HA SER 1 -9.514 -2.412 1.932 3 HB2 SER 1 HB3 SER 1 -8.967 -4.748 2.747 4 HB3 SER 1 HB2 SER 1 -9.698 -5.414 1.268 5 HG SER 1 HG SER 1 -7.479 -3.627 1.430 6 H ASP 2 H ASP 2 -11.884 -4.078 -0.084 7 HA ASP 2 HA ASP 2 -10.672 -2.838 -2.522 8 HB2 ASP 2 HB2 ASP 2 -11.509 -5.405 -2.477 9 HB3 ASP 2 HB3 ASP 2 -13.121 -4.723 -2.504 10 HD2 ASP 2 HD2 ASP 2 -13.108 -4.292 -5.892 11 H THR 3 H THR 3 -11.935 -1.260 -0.458 12 HA THR 3 HA THR 3 -13.713 0.433 -2.145 13 HB THR 3 HB THR 3 -14.809 1.021 0.063 14 HG1 THR 3 HG1 THR 3 -14.568 -0.393 1.783 15 HG21 THR 3 HG21 THR 3 -16.297 -0.940 0.300 16 HG22 THR 3 HG22 THR 3 -15.967 -0.649 -1.431 17 HG23 THR 3 HG23 THR 3 -15.134 -1.969 -0.570 18 H ARG 4 H ARG 4 -11.139 0.758 -2.369 19 HA ARG 4 HA ARG 4 -9.353 2.219 -2.277 20 HB2 ARG 4 HB2 ARG 4 -11.183 4.348 -0.959 21 HB3 ARG 4 HB3 ARG 4 -9.737 4.662 -1.824 22 HG2 ARG 4 HG2 ARG 4 -12.347 3.504 -3.201 23 HG3 ARG 4 HG3 ARG 4 -11.919 5.181 -3.212 24 HD2 ARG 4 HD3 ARG 4 -9.765 4.607 -4.478 25 HD3 ARG 4 HD2 ARG 4 -10.277 2.908 -4.492 26 HE ARG 4 HE ARG 4 -12.363 4.713 -5.512 27 HH11 ARG 4 HH11 ARG 4 -12.876 4.696 -7.596 28 HH12 ARG 4 HH12 ARG 4 -11.767 3.919 -8.834 29 HH21 ARG 4 HH21 ARG 4 -9.422 2.989 -6.500 30 HH22 ARG 4 HH22 ARG 4 -9.944 3.019 -8.258 31 H TYR 5 H TYR 5 -9.678 0.485 -0.069 32 HA TYR 5 HA TYR 5 -7.623 1.800 1.790 33 HB2 TYR 5 HB3 TYR 5 -10.193 1.507 2.568 34 HB3 TYR 5 HB2 TYR 5 -9.817 -0.178 2.686 35 HD1 TYR 5 HD1 TYR 5 -8.474 -0.976 4.659 36 HD2 TYR 5 HD2 TYR 5 -8.940 3.244 3.955 37 HE1 TYR 5 HE1 TYR 5 -7.592 -0.500 6.898 38 HE2 TYR 5 HE2 TYR 5 -8.053 3.706 6.198 39 HH TYR 5 HH TYR 5 -7.254 2.847 8.084 40 H ASN 6 H ASN 6 -6.872 0.430 -0.432 41 HA ASN 6 HA ASN 6 -5.811 -2.232 0.618 42 HB2 ASN 6 HB3 ASN 6 -6.864 -1.932 -1.716 43 HB3 ASN 6 HB2 ASN 6 -5.450 -1.009 -2.179 44 HD21 ASN 6 HD21 ASN 6 -5.176 -5.118 -1.868 45 HD22 ASN 6 HD22 ASN 6 -6.619 -4.197 -1.210 46 H LYS 7 H LYS 7 -4.806 -0.420 2.246 47 HA LYS 7 HA LYS 7 -2.927 0.154 3.298 48 HB2 LYS 7 HB2 LYS 7 -1.316 -1.291 1.172 49 HB3 LYS 7 HB3 LYS 7 -0.646 -0.602 2.641 50 HG2 LYS 7 HG3 LYS 7 -2.746 -2.847 2.500 51 HG3 LYS 7 HG2 LYS 7 -1.041 -3.078 2.802 52 HD2 LYS 7 HD2 LYS 7 -3.057 -1.656 4.643 53 HD3 LYS 7 HD3 LYS 7 -2.430 -3.266 4.871 54 HE2 LYS 7 HE3 LYS 7 -0.718 -0.684 5.022 55 HE3 LYS 7 HE2 LYS 7 -1.417 -1.522 6.401 56 HZ1 LYS 7 HZ1 LYS 7 0.881 -2.113 6.060 57 HZ2 LYS 7 HZ2 LYS 7 0.592 -2.667 4.549 58 HZ3 LYS 7 HZ3 LYS 7 -0.092 -3.457 5.853 59 H ASP 8 H ASP 8 -3.589 2.093 3.117 60 HA ASP 8 HA ASP 8 -3.928 4.360 2.304 61 HB2 ASP 8 HB3 ASP 8 -2.183 4.326 3.843 62 HB3 ASP 8 HB2 ASP 8 -1.045 3.696 2.669 63 HD2 ASP 8 HD2 ASP 8 -2.133 7.626 2.299 64 H PHE 9 H PHE 9 -4.721 2.875 0.164 65 HA PHE 9 HA PHE 9 -4.903 2.664 -2.119 66 HB2 PHE 9 HB3 PHE 9 -5.558 5.018 -1.606 67 HB3 PHE 9 HB2 PHE 9 -3.981 5.592 -2.103 68 HD1 PHE 9 HD1 PHE 9 -7.003 3.679 -3.360 69 HD2 PHE 9 HD2 PHE 9 -3.582 6.047 -4.465 70 HE1 PHE 9 HE1 PHE 9 -7.793 3.758 -5.684 71 HE2 PHE 9 HE2 PHE 9 -4.403 6.131 -6.783 72 HZ PHE 9 HZ PHE 9 -6.508 4.987 -7.398 73 H ILE 10 H ILE 10 -2.706 1.241 -1.315 74 HA ILE 10 HA ILE 10 -0.697 0.444 -1.780 75 HB ILE 10 HB ILE 10 -2.189 0.838 -4.217 76 HG12 ILE 10 HG11 ILE 10 -0.397 -1.494 -3.390 77 HG13 ILE 10 HG12 ILE 10 -2.019 -1.161 -2.757 78 HG21 ILE 10 HG21 ILE 10 -0.592 0.382 -6.011 79 HG22 ILE 10 HG22 ILE 10 0.779 0.380 -4.880 80 HG23 ILE 10 HG23 ILE 10 -0.116 1.887 -5.211 81 HD11 ILE 10 HD11 ILE 10 -3.013 -1.423 -5.064 82 HD12 ILE 10 HD12 ILE 10 -2.160 -2.886 -4.518 83 HD13 ILE 10 HD13 ILE 10 -1.397 -1.817 -5.713 84 H ASN 11 H ASN 11 -0.681 3.231 -1.053 85 HA ASN 11 HA ASN 11 2.048 4.069 -1.776 86 HB2 ASN 11 HB3 ASN 11 0.158 5.719 -1.594 87 HB3 ASN 11 HB2 ASN 11 0.109 5.434 0.131 88 HD21 ASN 11 HD21 ASN 11 3.199 7.743 -1.377 89 HD22 ASN 11 HD22 ASN 11 2.330 6.538 -2.454 90 H ASN 12 H ASN 12 0.531 3.241 1.407 91 HA ASN 12 HA ASN 12 2.911 3.244 2.926 92 HB2 ASN 12 HB2 ASN 12 0.615 2.983 3.893 93 HB3 ASN 12 HB3 ASN 12 0.538 1.328 3.336 94 HD21 ASN 12 HD21 ASN 12 2.636 2.207 6.778 95 HD22 ASN 12 HD22 ASN 12 2.108 3.515 5.600 96 H LYS 13 H LYS 13 1.815 0.287 1.232 97 HA LYS 13 HA LYS 13 4.099 -1.311 1.950 98 HB2 LYS 13 HB2 LYS 13 2.461 -1.628 -0.629 99 HB3 LYS 13 HB3 LYS 13 3.609 -2.797 -0.017 100 HG2 LYS 13 HG2 LYS 13 0.946 -1.999 1.245 101 HG3 LYS 13 HG3 LYS 13 1.341 -3.523 0.484 102 HD2 LYS 13 HD3 LYS 13 2.439 -2.468 3.164 103 HD3 LYS 13 HD2 LYS 13 1.211 -3.702 2.941 104 HE2 LYS 13 HE3 LYS 13 2.933 -5.212 1.794 105 HE3 LYS 13 HE2 LYS 13 4.169 -3.980 2.096 106 HZ1 LYS 13 HZ1 LYS 13 4.154 -5.690 3.782 107 HZ2 LYS 13 HZ2 LYS 13 2.595 -5.392 4.173 108 HZ3 LYS 13 HZ3 LYS 13 3.749 -4.216 4.457 109 H LEU 14 H LEU 14 3.688 0.848 -0.809 110 HA LEU 14 HA LEU 14 6.295 0.248 -2.061 111 HB2 LEU 14 HB2 LEU 14 4.307 1.159 -3.328 112 HB3 LEU 14 HB3 LEU 14 4.424 2.666 -2.436 113 HG LEU 14 HG LEU 14 6.654 3.139 -3.490 114 HD11 LEU 14 HD11 LEU 14 7.449 1.800 -5.464 115 HD12 LEU 14 HD12 LEU 14 6.182 0.582 -5.168 116 HD13 LEU 14 HD13 LEU 14 7.487 0.831 -3.983 117 HD21 LEU 14 HD21 LEU 14 4.561 4.036 -4.508 118 HD22 LEU 14 HD22 LEU 14 4.402 2.581 -5.524 119 HD23 LEU 14 HD23 LEU 14 5.775 3.692 -5.754 120 H LEU 15 H LEU 15 5.428 2.637 0.454 121 HA LEU 15 HA LEU 15 8.104 3.894 0.306 122 HB2 LEU 15 HB3 LEU 15 5.801 4.285 2.275 123 HB3 LEU 15 HB2 LEU 15 7.273 5.219 2.310 124 HG LEU 15 HG LEU 15 5.303 5.295 -0.097 125 HD11 LEU 15 HD11 LEU 15 5.781 7.251 2.219 126 HD12 LEU 15 HD12 LEU 15 4.709 7.505 0.805 127 HD13 LEU 15 HD13 LEU 15 4.342 6.216 1.981 128 HD21 LEU 15 HD21 LEU 15 7.621 5.793 -0.815 129 HD22 LEU 15 HD22 LEU 15 7.800 6.997 0.483 130 HD23 LEU 15 HD23 LEU 15 6.620 7.253 -0.834 131 H ASN 16 H ASN 16 7.840 1.047 1.027 132 HA ASN 16 HA ASN 16 9.849 0.946 3.229 133 HB2 ASN 16 HB2 ASN 16 7.466 0.885 3.978 134 HB3 ASN 16 HB3 ASN 16 7.299 -0.620 3.103 135 HD21 ASN 16 HD21 ASN 16 9.234 -0.659 6.780 136 HD22 ASN 16 HD22 ASN 16 8.912 0.905 5.873 137 H GLU 17 H GLU 17 8.219 -1.547 1.899 138 HA GLU 17 HA GLU 17 10.099 -3.464 1.282 139 HB2 GLU 17 HB2 GLU 17 7.837 -2.971 -0.580 140 HB3 GLU 17 HB3 GLU 17 8.734 -4.489 -0.477 141 HG2 GLU 17 HG3 GLU 17 7.918 -4.409 2.099 142 HG3 GLU 17 HG2 GLU 17 6.748 -3.247 1.529 143 HE2 GLU 17 HE2 GLU 17 4.930 -5.491 -0.477 144 H HIS 18 H HIS 18 9.259 -1.299 -0.921 145 HA HIS 18 HA HIS 18 11.959 -1.120 -2.286 146 HB2 HIS 18 HB3 HIS 18 9.245 -1.173 -3.748 147 HB3 HIS 18 HB2 HIS 18 10.700 -0.579 -4.518 148 HD2 HIS 18 HD2 HIS 18 9.549 -2.612 -6.141 149 HE1 HIS 18 HE2 HIS 18 12.078 -5.503 -4.538 150 HE2 HIS 18 HE3 HIS 18 10.570 -5.039 -6.569 151 H ALA 19 H ALA 19 11.382 0.321 -0.170 152 HA ALA 19 HA ALA 19 10.200 2.521 0.301 153 HB1 ALA 19 HB1 ALA 19 13.253 2.282 0.630 154 HB2 ALA 19 HB2 ALA 19 11.976 1.715 1.735 155 HB3 ALA 19 HB3 ALA 19 12.209 3.447 1.481 156 H HIS 20 H HIS 20 9.691 3.331 -1.718 157 HA HIS 20 HA HIS 20 11.209 4.944 -3.506 158 HB2 HIS 20 HB2 HIS 20 8.864 4.057 -3.869 159 HB3 HIS 20 HB3 HIS 20 8.235 5.410 -2.953 160 HD2 HIS 20 HD2 HIS 20 7.013 5.508 -5.489 161 HE1 HIS 20 HE2 HIS 20 10.140 7.556 -7.328 162 HE2 HIS 20 HE3 HIS 20 7.662 6.937 -7.656 163 HXT HIS 20 HXT HIS 20 11.893 8.081 -1.959 Start of MODEL 9 1 H1 SER 1 H SER 1 -12.068 -3.901 1.861 2 HA SER 1 HA SER 1 -9.514 -2.412 1.932 3 HB2 SER 1 HB3 SER 1 -8.967 -4.748 2.747 4 HB3 SER 1 HB2 SER 1 -9.698 -5.414 1.268 5 HG SER 1 HG SER 1 -7.479 -3.627 1.430 6 H ASP 2 H ASP 2 -11.884 -4.078 -0.084 7 HA ASP 2 HA ASP 2 -10.672 -2.838 -2.522 8 HB2 ASP 2 HB2 ASP 2 -11.509 -5.405 -2.477 9 HB3 ASP 2 HB3 ASP 2 -13.121 -4.723 -2.504 10 HD2 ASP 2 HD2 ASP 2 -13.108 -4.292 -5.892 11 H THR 3 H THR 3 -11.935 -1.260 -0.458 12 HA THR 3 HA THR 3 -13.713 0.433 -2.145 13 HB THR 3 HB THR 3 -14.809 1.021 0.063 14 HG1 THR 3 HG1 THR 3 -14.568 -0.393 1.783 15 HG21 THR 3 HG21 THR 3 -16.297 -0.940 0.300 16 HG22 THR 3 HG22 THR 3 -15.967 -0.649 -1.431 17 HG23 THR 3 HG23 THR 3 -15.134 -1.969 -0.570 18 H ARG 4 H ARG 4 -11.139 0.758 -2.369 19 HA ARG 4 HA ARG 4 -9.353 2.219 -2.277 20 HB2 ARG 4 HB2 ARG 4 -11.183 4.348 -0.959 21 HB3 ARG 4 HB3 ARG 4 -9.737 4.662 -1.824 22 HG2 ARG 4 HG2 ARG 4 -12.347 3.504 -3.201 23 HG3 ARG 4 HG3 ARG 4 -11.919 5.181 -3.212 24 HD2 ARG 4 HD3 ARG 4 -9.765 4.607 -4.478 25 HD3 ARG 4 HD2 ARG 4 -10.277 2.908 -4.492 26 HE ARG 4 HE ARG 4 -12.363 4.713 -5.512 27 HH11 ARG 4 HH11 ARG 4 -12.876 4.696 -7.596 28 HH12 ARG 4 HH12 ARG 4 -11.767 3.919 -8.834 29 HH21 ARG 4 HH21 ARG 4 -9.422 2.989 -6.500 30 HH22 ARG 4 HH22 ARG 4 -9.944 3.019 -8.258 31 H TYR 5 H TYR 5 -9.678 0.485 -0.069 32 HA TYR 5 HA TYR 5 -7.623 1.800 1.790 33 HB2 TYR 5 HB3 TYR 5 -10.193 1.507 2.568 34 HB3 TYR 5 HB2 TYR 5 -9.817 -0.178 2.686 35 HD1 TYR 5 HD1 TYR 5 -8.474 -0.976 4.659 36 HD2 TYR 5 HD2 TYR 5 -8.940 3.244 3.955 37 HE1 TYR 5 HE1 TYR 5 -7.592 -0.500 6.898 38 HE2 TYR 5 HE2 TYR 5 -8.053 3.706 6.198 39 HH TYR 5 HH TYR 5 -7.254 2.847 8.084 40 H ASN 6 H ASN 6 -6.872 0.430 -0.432 41 HA ASN 6 HA ASN 6 -5.811 -2.232 0.618 42 HB2 ASN 6 HB3 ASN 6 -6.864 -1.932 -1.716 43 HB3 ASN 6 HB2 ASN 6 -5.450 -1.009 -2.179 44 HD21 ASN 6 HD21 ASN 6 -5.176 -5.118 -1.868 45 HD22 ASN 6 HD22 ASN 6 -6.619 -4.197 -1.210 46 H LYS 7 H LYS 7 -4.806 -0.420 2.246 47 HA LYS 7 HA LYS 7 -2.927 0.154 3.298 48 HB2 LYS 7 HB2 LYS 7 -1.316 -1.291 1.172 49 HB3 LYS 7 HB3 LYS 7 -0.646 -0.602 2.641 50 HG2 LYS 7 HG3 LYS 7 -2.746 -2.847 2.500 51 HG3 LYS 7 HG2 LYS 7 -1.041 -3.078 2.802 52 HD2 LYS 7 HD2 LYS 7 -3.057 -1.656 4.643 53 HD3 LYS 7 HD3 LYS 7 -2.430 -3.266 4.871 54 HE2 LYS 7 HE3 LYS 7 -0.718 -0.684 5.022 55 HE3 LYS 7 HE2 LYS 7 -1.417 -1.522 6.401 56 HZ1 LYS 7 HZ1 LYS 7 0.881 -2.113 6.060 57 HZ2 LYS 7 HZ2 LYS 7 0.592 -2.667 4.549 58 HZ3 LYS 7 HZ3 LYS 7 -0.092 -3.457 5.853 59 H ASP 8 H ASP 8 -3.589 2.093 3.117 60 HA ASP 8 HA ASP 8 -3.928 4.360 2.304 61 HB2 ASP 8 HB3 ASP 8 -2.183 4.326 3.843 62 HB3 ASP 8 HB2 ASP 8 -1.045 3.696 2.669 63 HD2 ASP 8 HD2 ASP 8 -2.133 7.626 2.299 64 H PHE 9 H PHE 9 -4.721 2.875 0.164 65 HA PHE 9 HA PHE 9 -4.903 2.664 -2.119 66 HB2 PHE 9 HB3 PHE 9 -5.558 5.018 -1.606 67 HB3 PHE 9 HB2 PHE 9 -3.981 5.592 -2.103 68 HD1 PHE 9 HD1 PHE 9 -7.003 3.679 -3.360 69 HD2 PHE 9 HD2 PHE 9 -3.582 6.047 -4.465 70 HE1 PHE 9 HE1 PHE 9 -7.793 3.758 -5.684 71 HE2 PHE 9 HE2 PHE 9 -4.403 6.131 -6.783 72 HZ PHE 9 HZ PHE 9 -6.508 4.987 -7.398 73 H ILE 10 H ILE 10 -2.706 1.241 -1.315 74 HA ILE 10 HA ILE 10 -0.697 0.444 -1.780 75 HB ILE 10 HB ILE 10 -2.189 0.838 -4.217 76 HG12 ILE 10 HG11 ILE 10 -0.397 -1.494 -3.390 77 HG13 ILE 10 HG12 ILE 10 -2.019 -1.161 -2.757 78 HG21 ILE 10 HG21 ILE 10 -0.592 0.382 -6.011 79 HG22 ILE 10 HG22 ILE 10 0.779 0.380 -4.880 80 HG23 ILE 10 HG23 ILE 10 -0.116 1.887 -5.211 81 HD11 ILE 10 HD11 ILE 10 -3.013 -1.423 -5.064 82 HD12 ILE 10 HD12 ILE 10 -2.160 -2.886 -4.518 83 HD13 ILE 10 HD13 ILE 10 -1.397 -1.817 -5.713 84 H ASN 11 H ASN 11 -0.681 3.231 -1.053 85 HA ASN 11 HA ASN 11 2.048 4.069 -1.776 86 HB2 ASN 11 HB3 ASN 11 0.158 5.719 -1.594 87 HB3 ASN 11 HB2 ASN 11 0.109 5.434 0.131 88 HD21 ASN 11 HD21 ASN 11 3.199 7.743 -1.377 89 HD22 ASN 11 HD22 ASN 11 2.330 6.538 -2.454 90 H ASN 12 H ASN 12 0.531 3.241 1.407 91 HA ASN 12 HA ASN 12 2.911 3.244 2.926 92 HB2 ASN 12 HB2 ASN 12 0.615 2.983 3.893 93 HB3 ASN 12 HB3 ASN 12 0.538 1.328 3.336 94 HD21 ASN 12 HD21 ASN 12 2.636 2.207 6.778 95 HD22 ASN 12 HD22 ASN 12 2.108 3.515 5.600 96 H LYS 13 H LYS 13 1.815 0.287 1.232 97 HA LYS 13 HA LYS 13 4.099 -1.311 1.950 98 HB2 LYS 13 HB2 LYS 13 2.461 -1.628 -0.629 99 HB3 LYS 13 HB3 LYS 13 3.609 -2.797 -0.017 100 HG2 LYS 13 HG2 LYS 13 0.946 -1.999 1.245 101 HG3 LYS 13 HG3 LYS 13 1.341 -3.523 0.484 102 HD2 LYS 13 HD3 LYS 13 2.439 -2.468 3.164 103 HD3 LYS 13 HD2 LYS 13 1.211 -3.702 2.941 104 HE2 LYS 13 HE3 LYS 13 2.933 -5.212 1.794 105 HE3 LYS 13 HE2 LYS 13 4.169 -3.980 2.096 106 HZ1 LYS 13 HZ1 LYS 13 4.154 -5.690 3.782 107 HZ2 LYS 13 HZ2 LYS 13 2.595 -5.392 4.173 108 HZ3 LYS 13 HZ3 LYS 13 3.749 -4.216 4.457 109 H LEU 14 H LEU 14 3.688 0.848 -0.809 110 HA LEU 14 HA LEU 14 6.295 0.248 -2.061 111 HB2 LEU 14 HB2 LEU 14 4.307 1.159 -3.328 112 HB3 LEU 14 HB3 LEU 14 4.424 2.666 -2.436 113 HG LEU 14 HG LEU 14 6.654 3.139 -3.490 114 HD11 LEU 14 HD11 LEU 14 7.449 1.800 -5.464 115 HD12 LEU 14 HD12 LEU 14 6.182 0.582 -5.168 116 HD13 LEU 14 HD13 LEU 14 7.487 0.831 -3.983 117 HD21 LEU 14 HD21 LEU 14 4.561 4.036 -4.508 118 HD22 LEU 14 HD22 LEU 14 4.402 2.581 -5.524 119 HD23 LEU 14 HD23 LEU 14 5.775 3.692 -5.754 120 H LEU 15 H LEU 15 5.428 2.637 0.454 121 HA LEU 15 HA LEU 15 8.104 3.894 0.306 122 HB2 LEU 15 HB3 LEU 15 5.801 4.285 2.275 123 HB3 LEU 15 HB2 LEU 15 7.273 5.219 2.310 124 HG LEU 15 HG LEU 15 5.303 5.295 -0.097 125 HD11 LEU 15 HD11 LEU 15 5.781 7.251 2.219 126 HD12 LEU 15 HD12 LEU 15 4.709 7.505 0.805 127 HD13 LEU 15 HD13 LEU 15 4.342 6.216 1.981 128 HD21 LEU 15 HD21 LEU 15 7.621 5.793 -0.815 129 HD22 LEU 15 HD22 LEU 15 7.800 6.997 0.483 130 HD23 LEU 15 HD23 LEU 15 6.620 7.253 -0.834 131 H ASN 16 H ASN 16 7.840 1.047 1.027 132 HA ASN 16 HA ASN 16 9.849 0.946 3.229 133 HB2 ASN 16 HB2 ASN 16 7.466 0.885 3.978 134 HB3 ASN 16 HB3 ASN 16 7.299 -0.620 3.103 135 HD21 ASN 16 HD21 ASN 16 9.234 -0.659 6.780 136 HD22 ASN 16 HD22 ASN 16 8.912 0.905 5.873 137 H GLU 17 H GLU 17 8.219 -1.547 1.899 138 HA GLU 17 HA GLU 17 10.099 -3.464 1.282 139 HB2 GLU 17 HB2 GLU 17 7.837 -2.971 -0.580 140 HB3 GLU 17 HB3 GLU 17 8.734 -4.489 -0.477 141 HG2 GLU 17 HG3 GLU 17 7.918 -4.409 2.099 142 HG3 GLU 17 HG2 GLU 17 6.748 -3.247 1.529 143 HE2 GLU 17 HE2 GLU 17 4.930 -5.491 -0.477 144 H HIS 18 H HIS 18 9.259 -1.299 -0.921 145 HA HIS 18 HA HIS 18 11.959 -1.120 -2.286 146 HB2 HIS 18 HB3 HIS 18 9.245 -1.173 -3.748 147 HB3 HIS 18 HB2 HIS 18 10.700 -0.579 -4.518 148 HD2 HIS 18 HD2 HIS 18 9.549 -2.612 -6.141 149 HE1 HIS 18 HE2 HIS 18 12.078 -5.503 -4.538 150 HE2 HIS 18 HE3 HIS 18 10.570 -5.039 -6.569 151 H ALA 19 H ALA 19 11.382 0.321 -0.170 152 HA ALA 19 HA ALA 19 10.200 2.521 0.301 153 HB1 ALA 19 HB1 ALA 19 13.253 2.282 0.630 154 HB2 ALA 19 HB2 ALA 19 11.976 1.715 1.735 155 HB3 ALA 19 HB3 ALA 19 12.209 3.447 1.481 156 H HIS 20 H HIS 20 9.691 3.331 -1.718 157 HA HIS 20 HA HIS 20 11.209 4.944 -3.506 158 HB2 HIS 20 HB2 HIS 20 8.864 4.057 -3.869 159 HB3 HIS 20 HB3 HIS 20 8.235 5.410 -2.953 160 HD2 HIS 20 HD2 HIS 20 7.013 5.508 -5.489 161 HE1 HIS 20 HE2 HIS 20 10.140 7.556 -7.328 162 HE2 HIS 20 HE3 HIS 20 7.662 6.937 -7.656 163 HXT HIS 20 HXT HIS 20 11.893 8.081 -1.959 Start of MODEL 10 1 H1 SER 1 H SER 1 -12.843 -0.265 5.594 2 HA SER 1 HA SER 1 -10.079 -0.003 4.608 3 HB2 SER 1 HB3 SER 1 -10.261 -2.434 5.294 4 HB3 SER 1 HB2 SER 1 -11.719 -2.587 4.288 5 HG SER 1 HG SER 1 -10.387 -2.046 2.484 6 H ASP 2 H ASP 2 -13.480 -0.388 3.787 7 HA ASP 2 HA ASP 2 -12.946 0.432 0.964 8 HB2 ASP 2 HB3 ASP 2 -14.649 -1.569 1.581 9 HB3 ASP 2 HB2 ASP 2 -15.717 -0.297 2.125 10 HD2 ASP 2 HD2 ASP 2 -16.867 0.353 -1.026 11 H THR 3 H THR 3 -12.485 2.211 3.115 12 HA THR 3 HA THR 3 -13.901 4.601 2.079 13 HB THR 3 HB THR 3 -15.386 4.031 3.890 14 HG1 THR 3 HG1 THR 3 -14.906 6.180 3.422 15 HG21 THR 3 HG21 THR 3 -13.885 2.805 5.478 16 HG22 THR 3 HG22 THR 3 -13.044 4.328 5.873 17 HG23 THR 3 HG23 THR 3 -14.770 4.129 6.276 18 H ARG 4 H ARG 4 -11.673 4.123 1.195 19 HA ARG 4 HA ARG 4 -9.501 4.780 0.811 20 HB2 ARG 4 HB3 ARG 4 -10.127 7.206 2.639 21 HB3 ARG 4 HB2 ARG 4 -8.763 7.106 1.603 22 HG2 ARG 4 HG2 ARG 4 -11.724 7.073 0.500 23 HG3 ARG 4 HG3 ARG 4 -10.747 8.493 0.531 24 HD2 ARG 4 HD2 ARG 4 -10.133 5.944 -1.091 25 HD3 ARG 4 HD3 ARG 4 -10.882 7.418 -1.692 26 HE ARG 4 HE ARG 4 -8.356 8.152 -0.532 27 HH11 ARG 4 HH11 ARG 4 -8.068 6.760 -4.311 28 HH12 ARG 4 HH12 ARG 4 -9.585 6.378 -3.351 29 HH21 ARG 4 HH21 ARG 4 -6.503 7.896 -3.459 30 HH22 ARG 4 HH22 ARG 4 -6.615 8.532 -1.743 31 H TYR 5 H TYR 5 -9.797 2.908 2.905 32 HA TYR 5 HA TYR 5 -6.945 3.161 3.994 33 HB2 TYR 5 HB2 TYR 5 -9.100 3.655 5.586 34 HB3 TYR 5 HB3 TYR 5 -9.304 1.939 5.556 35 HD1 TYR 5 HD1 TYR 5 -7.666 0.507 6.900 36 HD2 TYR 5 HD2 TYR 5 -7.041 4.751 6.540 37 HE1 TYR 5 HE1 TYR 5 -6.012 0.423 8.707 38 HE2 TYR 5 HE2 TYR 5 -5.384 4.649 8.349 39 HH TYR 5 HH TYR 5 -4.319 3.360 9.810 40 H ASN 6 H ASN 6 -7.455 1.987 1.649 41 HA ASN 6 HA ASN 6 -6.910 -0.980 2.242 42 HB2 ASN 6 HB3 ASN 6 -8.790 -0.282 0.634 43 HB3 ASN 6 HB2 ASN 6 -7.581 0.382 -0.442 44 HD21 ASN 6 HD21 ASN 6 -8.067 -3.715 -0.262 45 HD22 ASN 6 HD22 ASN 6 -8.819 -2.604 0.989 46 H LYS 7 H LYS 7 -4.929 0.220 3.204 47 HA LYS 7 HA LYS 7 -2.578 0.320 3.249 48 HB2 LYS 7 HB2 LYS 7 -2.607 -0.882 0.444 49 HB3 LYS 7 HB3 LYS 7 -1.215 -0.780 1.467 50 HG2 LYS 7 HG2 LYS 7 -3.724 -2.484 1.969 51 HG3 LYS 7 HG3 LYS 7 -2.178 -3.076 1.408 52 HD2 LYS 7 HD2 LYS 7 -2.760 -1.904 4.206 53 HD3 LYS 7 HD3 LYS 7 -2.676 -3.610 3.797 54 HE2 LYS 7 HE3 LYS 7 -0.219 -3.330 3.139 55 HE3 LYS 7 HE2 LYS 7 -0.311 -1.633 3.637 56 HZ1 LYS 7 HZ1 LYS 7 0.559 -2.979 5.389 57 HZ2 LYS 7 HZ2 LYS 7 -0.870 -2.338 5.860 58 HZ3 LYS 7 HZ3 LYS 7 -0.805 -3.944 5.403 59 H ASP 8 H ASP 8 -3.499 2.669 3.183 60 HA ASP 8 HA ASP 8 -3.710 4.919 2.035 61 HB2 ASP 8 HB3 ASP 8 -2.047 4.681 3.677 62 HB3 ASP 8 HB2 ASP 8 -0.918 3.996 2.530 63 HD2 ASP 8 HD2 ASP 8 -0.111 5.802 3.941 64 H PHE 9 H PHE 9 -4.513 3.050 0.179 65 HA PHE 9 HA PHE 9 -4.721 2.561 -2.065 66 HB2 PHE 9 HB3 PHE 9 -5.664 4.899 -1.681 67 HB3 PHE 9 HB2 PHE 9 -4.200 5.583 -2.343 68 HD1 PHE 9 HD1 PHE 9 -7.005 3.163 -3.207 69 HD2 PHE 9 HD2 PHE 9 -4.165 6.024 -4.719 70 HE1 PHE 9 HE1 PHE 9 -8.057 3.051 -5.430 71 HE2 PHE 9 HE2 PHE 9 -5.233 5.899 -6.931 72 HZ PHE 9 HZ PHE 9 -7.177 4.416 -7.292 73 H ILE 10 H ILE 10 -2.055 1.889 -1.151 74 HA ILE 10 HA ILE 10 0.451 1.906 -1.892 75 HB ILE 10 HB ILE 10 -1.641 0.669 -3.759 76 HG12 ILE 10 HG12 ILE 10 0.290 -0.903 -1.986 77 HG13 ILE 10 HG11 ILE 10 -1.144 -0.152 -1.311 78 HG21 ILE 10 HG21 ILE 10 0.112 0.870 -5.380 79 HG22 ILE 10 HG22 ILE 10 1.335 0.273 -4.246 80 HG23 ILE 10 HG23 ILE 10 0.089 -0.821 -4.877 81 HD11 ILE 10 HD11 ILE 10 -2.604 -1.428 -2.879 82 HD12 ILE 10 HD12 ILE 10 -1.159 -2.253 -3.543 83 HD13 ILE 10 HD13 ILE 10 -1.607 -2.475 -1.829 84 H ASN 11 H ASN 11 -0.458 4.062 -1.842 85 HA ASN 11 HA ASN 11 1.407 5.543 -3.598 86 HB2 ASN 11 HB2 ASN 11 -1.083 6.310 -3.485 87 HB3 ASN 11 HB3 ASN 11 -0.844 6.654 -1.791 88 HD21 ASN 11 HD21 ASN 11 0.781 9.255 -4.552 89 HD22 ASN 11 HD22 ASN 11 0.159 7.599 -5.044 90 H ASN 12 H ASN 12 0.476 5.966 -0.110 91 HA ASN 12 HA ASN 12 2.106 6.600 1.588 92 HB2 ASN 12 HB2 ASN 12 0.936 4.544 1.736 93 HB3 ASN 12 HB3 ASN 12 2.235 3.768 0.947 94 HD21 ASN 12 HD21 ASN 12 2.890 5.123 4.864 95 HD22 ASN 12 HD22 ASN 12 2.031 6.149 3.599 96 H LYS 13 H LYS 13 3.688 5.697 -1.297 97 HA LYS 13 HA LYS 13 5.861 6.115 -2.172 98 HB2 LYS 13 HB3 LYS 13 6.240 8.071 0.153 99 HB3 LYS 13 HB2 LYS 13 7.312 7.898 -1.235 100 HG2 LYS 13 HG2 LYS 13 4.368 8.810 -1.319 101 HG3 LYS 13 HG3 LYS 13 5.746 9.882 -1.391 102 HD2 LYS 13 HD3 LYS 13 5.042 7.751 -3.516 103 HD3 LYS 13 HD2 LYS 13 4.585 9.441 -3.595 104 HE2 LYS 13 HE2 LYS 13 7.021 10.142 -3.657 105 HE3 LYS 13 HE3 LYS 13 7.519 8.447 -3.561 106 HZ1 LYS 13 HZ1 LYS 13 7.512 9.200 -5.815 107 HZ2 LYS 13 HZ2 LYS 13 6.386 8.027 -5.640 108 HZ3 LYS 13 HZ3 LYS 13 5.897 9.623 -5.733 109 H LEU 14 H LEU 14 4.998 4.100 -0.512 110 HA LEU 14 HA LEU 14 7.380 2.583 0.140 111 HB2 LEU 14 HB3 LEU 14 6.691 4.232 2.124 112 HB3 LEU 14 HB2 LEU 14 5.309 3.253 2.316 113 HG LEU 14 HG LEU 14 8.204 2.188 2.594 114 HD11 LEU 14 HD21 LEU 14 7.908 2.379 5.072 115 HD12 LEU 14 HD22 LEU 14 6.302 3.119 4.848 116 HD13 LEU 14 HD23 LEU 14 7.767 3.967 4.297 117 HD21 LEU 14 HD11 LEU 14 7.161 0.283 3.910 118 HD22 LEU 14 HD12 LEU 14 6.625 0.296 2.228 119 HD23 LEU 14 HD13 LEU 14 5.538 0.898 3.504 120 H LEU 15 H LEU 15 3.580 2.785 0.612 121 HA LEU 15 HA LEU 15 3.668 -0.100 0.117 122 HB2 LEU 15 HB3 LEU 15 1.341 1.842 0.369 123 HB3 LEU 15 HB2 LEU 15 1.101 0.144 0.078 124 HG LEU 15 HG LEU 15 2.841 1.024 2.496 125 HD11 LEU 15 HD11 LEU 15 -0.153 0.539 2.693 126 HD12 LEU 15 HD12 LEU 15 0.610 2.141 2.702 127 HD13 LEU 15 HD13 LEU 15 0.991 0.963 3.976 128 HD21 LEU 15 HD21 LEU 15 1.383 -1.570 1.855 129 HD22 LEU 15 HD22 LEU 15 3.144 -1.286 1.860 130 HD23 LEU 15 HD23 LEU 15 2.248 -1.182 3.382 131 H ASN 16 H ASN 16 4.648 1.767 -1.997 132 HA ASN 16 HA ASN 16 3.436 0.477 -4.418 133 HB2 ASN 16 HB2 ASN 16 3.121 3.086 -4.089 134 HB3 ASN 16 HB3 ASN 16 4.830 3.223 -4.290 135 HD21 ASN 16 HD21 ASN 16 2.669 2.250 -7.707 136 HD22 ASN 16 HD22 ASN 16 2.086 1.672 -6.067 137 H GLU 17 H GLU 17 5.016 -1.288 -3.720 138 HA GLU 17 HA GLU 17 7.196 -2.159 -3.115 139 HB2 GLU 17 HB3 GLU 17 6.894 -1.501 -5.997 140 HB3 GLU 17 HB2 GLU 17 8.154 -2.607 -5.419 141 HG2 GLU 17 HG3 GLU 17 6.083 -3.898 -4.294 142 HG3 GLU 17 HG2 GLU 17 5.086 -2.941 -5.360 143 HE2 GLU 17 HE2 GLU 17 7.479 -5.288 -5.150 144 H HIS 18 H HIS 18 7.653 -0.114 -1.824 145 HA HIS 18 HA HIS 18 9.043 1.557 -1.059 146 HB2 HIS 18 HB2 HIS 18 10.475 -0.539 -1.249 147 HB3 HIS 18 HB3 HIS 18 11.266 0.182 -2.646 148 HD2 HIS 18 HD2 HIS 18 13.268 -0.301 -0.707 149 HE1 HIS 18 HE2 HIS 18 12.707 3.342 1.237 150 HE2 HIS 18 HE3 HIS 18 14.400 1.414 1.012 151 H ALA 19 H ALA 19 7.457 2.475 -3.160 152 HA ALA 19 HA ALA 19 7.137 4.453 -4.314 153 HB1 ALA 19 HB1 ALA 19 8.385 5.737 -2.628 154 HB2 ALA 19 HB2 ALA 19 9.925 5.418 -3.463 155 HB3 ALA 19 HB3 ALA 19 8.663 6.387 -4.253 156 H HIS 20 H HIS 20 6.997 3.039 -6.108 157 HA HIS 20 HA HIS 20 9.249 2.746 -7.967 158 HB2 HIS 20 HB2 HIS 20 7.446 0.991 -7.516 159 HB3 HIS 20 HB3 HIS 20 6.326 1.966 -8.451 160 HD2 HIS 20 HD2 HIS 20 6.450 -0.565 -9.691 161 HE1 HIS 20 HE2 HIS 20 9.797 0.350 -11.996 162 HE2 HIS 20 HE3 HIS 20 7.868 -1.347 -11.822 163 HXT HIS 20 HXT HIS 20 8.615 5.616 -10.025 Start of MODEL 11 1 H1 SER 1 H SER 1 -12.510 -3.362 0.651 2 HA SER 1 HA SER 1 -9.800 -2.305 1.125 3 HB2 SER 1 HB2 SER 1 -9.676 -4.710 1.909 4 HB3 SER 1 HB3 SER 1 -10.331 -5.233 0.342 5 HG SER 1 HG SER 1 -8.053 -5.365 0.484 6 H ASP 2 H ASP 2 -12.090 -3.608 -1.211 7 HA ASP 2 HA ASP 2 -10.443 -2.566 -3.477 8 HB2 ASP 2 HB3 ASP 2 -11.615 -4.999 -3.552 9 HB3 ASP 2 HB2 ASP 2 -13.103 -4.107 -3.763 10 HD2 ASP 2 HD2 ASP 2 -10.261 -4.287 -6.669 11 H THR 3 H THR 3 -11.614 -0.809 -1.598 12 HA THR 3 HA THR 3 -12.902 1.105 -3.454 13 HB THR 3 HB THR 3 -14.883 0.061 -2.580 14 HG1 THR 3 HG1 THR 3 -14.819 2.276 -2.984 15 HG21 THR 3 HG21 THR 3 -14.076 0.930 0.264 16 HG22 THR 3 HG22 THR 3 -14.148 -0.751 -0.328 17 HG23 THR 3 HG23 THR 3 -15.634 0.227 -0.239 18 H ARG 4 H ARG 4 -10.529 1.360 -3.081 19 HA ARG 4 HA ARG 4 -8.735 2.638 -2.428 20 HB2 ARG 4 HB2 ARG 4 -10.839 4.664 -1.364 21 HB3 ARG 4 HB3 ARG 4 -9.172 5.014 -1.546 22 HG2 ARG 4 HG3 ARG 4 -9.739 5.821 -3.720 23 HG3 ARG 4 HG2 ARG 4 -9.582 4.170 -4.197 24 HD2 ARG 4 HD3 ARG 4 -11.626 5.024 -5.112 25 HD3 ARG 4 HD2 ARG 4 -12.050 3.794 -3.928 26 HE ARG 4 HE ARG 4 -12.038 6.529 -2.804 27 HH11 ARG 4 HH11 ARG 4 -15.583 5.047 -4.041 28 HH12 ARG 4 HH12 ARG 4 -14.046 4.206 -4.585 29 HH21 ARG 4 HH21 ARG 4 -13.897 7.436 -2.222 30 HH22 ARG 4 HH22 ARG 4 -15.502 6.753 -2.792 31 H TYR 5 H TYR 5 -9.472 0.645 -0.565 32 HA TYR 5 HA TYR 5 -7.700 1.650 1.718 33 HB2 TYR 5 HB3 TYR 5 -10.380 1.435 2.045 34 HB3 TYR 5 HB2 TYR 5 -10.088 -0.266 2.075 35 HD1 TYR 5 HD1 TYR 5 -8.999 -1.268 4.154 36 HD2 TYR 5 HD2 TYR 5 -9.401 3.000 3.762 37 HE1 TYR 5 HE1 TYR 5 -8.469 -0.994 6.532 38 HE2 TYR 5 HE2 TYR 5 -8.863 3.260 6.144 39 HH TYR 5 HH TYR 5 -8.180 0.433 8.209 40 H ASN 6 H ASN 6 -6.667 0.461 -0.489 41 HA ASN 6 HA ASN 6 -5.773 -2.287 0.567 42 HB2 ASN 6 HB3 ASN 6 -6.767 -2.017 -1.803 43 HB3 ASN 6 HB2 ASN 6 -5.345 -1.097 -2.240 44 HD21 ASN 6 HD21 ASN 6 -5.059 -5.201 -1.871 45 HD22 ASN 6 HD22 ASN 6 -6.522 -4.279 -1.259 46 H LYS 7 H LYS 7 -4.823 -0.474 2.203 47 HA LYS 7 HA LYS 7 -2.979 0.144 3.286 48 HB2 LYS 7 HB3 LYS 7 -1.294 -1.265 1.191 49 HB3 LYS 7 HB2 LYS 7 -0.668 -0.562 2.675 50 HG2 LYS 7 HG2 LYS 7 -2.716 -2.853 2.495 51 HG3 LYS 7 HG3 LYS 7 -1.011 -3.048 2.823 52 HD2 LYS 7 HD3 LYS 7 -3.084 -1.670 4.633 53 HD3 LYS 7 HD2 LYS 7 -2.432 -3.267 4.868 54 HE2 LYS 7 HE2 LYS 7 -0.775 -0.652 5.053 55 HE3 LYS 7 HE3 LYS 7 -1.469 -1.512 6.419 56 HZ1 LYS 7 HZ1 LYS 7 0.815 -2.083 6.155 57 HZ2 LYS 7 HZ2 LYS 7 -0.100 -3.416 5.914 58 HZ3 LYS 7 HZ3 LYS 7 0.565 -2.630 4.597 59 H ASP 8 H ASP 8 -3.672 2.067 3.096 60 HA ASP 8 HA ASP 8 -4.048 4.328 2.285 61 HB2 ASP 8 HB3 ASP 8 -2.299 4.327 3.827 62 HB3 ASP 8 HB2 ASP 8 -1.151 3.716 2.652 63 HD2 ASP 8 HD2 ASP 8 0.034 6.949 2.686 64 H PHE 9 H PHE 9 -4.810 2.832 0.137 65 HA PHE 9 HA PHE 9 -4.963 2.620 -2.160 66 HB2 PHE 9 HB2 PHE 9 -5.672 4.954 -1.650 67 HB3 PHE 9 HB3 PHE 9 -4.092 5.564 -2.098 68 HD1 PHE 9 HD1 PHE 9 -7.076 3.677 -3.455 69 HD2 PHE 9 HD2 PHE 9 -3.608 6.024 -4.445 70 HE1 PHE 9 HE1 PHE 9 -7.829 3.822 -5.797 71 HE2 PHE 9 HE2 PHE 9 -4.378 6.161 -6.777 72 HZ PHE 9 HZ PHE 9 -6.485 5.063 -7.458 73 H ILE 10 H ILE 10 -2.745 1.238 -1.325 74 HA ILE 10 HA ILE 10 -0.714 0.478 -1.766 75 HB ILE 10 HB ILE 10 -2.178 0.853 -4.222 76 HG12 ILE 10 HG11 ILE 10 -0.361 -1.450 -3.376 77 HG13 ILE 10 HG12 ILE 10 -1.996 -1.145 -2.766 78 HG21 ILE 10 HG21 ILE 10 0.806 0.447 -4.841 79 HG22 ILE 10 HG22 ILE 10 -0.111 1.939 -5.184 80 HG23 ILE 10 HG23 ILE 10 -0.549 0.429 -5.993 81 HD11 ILE 10 HD11 ILE 10 -2.955 -1.418 -5.084 82 HD12 ILE 10 HD12 ILE 10 -1.324 -1.782 -5.713 83 HD13 ILE 10 HD13 ILE 10 -2.085 -2.868 -4.532 84 H ASN 11 H ASN 11 -0.756 3.257 -1.011 85 HA ASN 11 HA ASN 11 1.959 4.160 -1.708 86 HB2 ASN 11 HB3 ASN 11 0.034 5.768 -1.516 87 HB3 ASN 11 HB2 ASN 11 -0.019 5.463 0.207 88 HD21 ASN 11 HD21 ASN 11 3.034 7.851 -1.250 89 HD22 ASN 11 HD22 ASN 11 2.200 6.639 -2.348 90 H ASN 12 H ASN 12 0.435 3.289 1.459 91 HA ASN 12 HA ASN 12 2.797 3.331 2.999 92 HB2 ASN 12 HB3 ASN 12 0.489 3.022 3.937 93 HB3 ASN 12 HB2 ASN 12 0.461 1.364 3.383 94 HD21 ASN 12 HD21 ASN 12 2.493 2.312 6.850 95 HD22 ASN 12 HD22 ASN 12 1.946 3.600 5.658 96 H LYS 13 H LYS 13 1.783 0.344 1.306 97 HA LYS 13 HA LYS 13 4.108 -1.189 2.036 98 HB2 LYS 13 HB3 LYS 13 2.470 -1.527 -0.551 99 HB3 LYS 13 HB2 LYS 13 3.636 -2.682 0.051 100 HG2 LYS 13 HG2 LYS 13 0.976 -1.927 1.349 101 HG3 LYS 13 HG3 LYS 13 1.358 -3.427 0.540 102 HD2 LYS 13 HD3 LYS 13 2.545 -2.453 3.213 103 HD3 LYS 13 HD2 LYS 13 1.267 -3.639 3.011 104 HE2 LYS 13 HE2 LYS 13 2.877 -5.193 1.789 105 HE3 LYS 13 HE3 LYS 13 4.178 -4.020 2.032 106 HZ1 LYS 13 HZ1 LYS 13 3.898 -4.245 4.410 107 HZ2 LYS 13 HZ2 LYS 13 4.221 -5.693 3.721 108 HZ3 LYS 13 HZ3 LYS 13 2.656 -5.342 4.191 109 H LEU 14 H LEU 14 3.652 0.935 -0.739 110 HA LEU 14 HA LEU 14 6.291 0.399 -1.972 111 HB2 LEU 14 HB3 LEU 14 4.248 1.304 -3.214 112 HB3 LEU 14 HB2 LEU 14 4.423 2.821 -2.350 113 HG LEU 14 HG LEU 14 6.679 3.173 -3.461 114 HD11 LEU 14 HD11 LEU 14 5.982 0.640 -5.102 115 HD12 LEU 14 HD12 LEU 14 7.353 0.821 -3.980 116 HD13 LEU 14 HD13 LEU 14 7.303 1.779 -5.467 117 HD21 LEU 14 HD21 LEU 14 5.748 3.771 -5.694 118 HD22 LEU 14 HD22 LEU 14 4.605 4.193 -4.405 119 HD23 LEU 14 HD23 LEU 14 4.319 2.746 -5.405 120 H LEU 15 H LEU 15 5.331 2.747 0.547 121 HA LEU 15 HA LEU 15 7.941 4.080 0.452 122 HB2 LEU 15 HB3 LEU 15 5.628 4.317 2.428 123 HB3 LEU 15 HB2 LEU 15 7.078 5.278 2.551 124 HG LEU 15 HG LEU 15 5.190 5.423 0.084 125 HD11 LEU 15 HD11 LEU 15 5.552 7.304 2.484 126 HD12 LEU 15 HD12 LEU 15 4.144 6.251 2.162 127 HD13 LEU 15 HD13 LEU 15 4.524 7.588 1.047 128 HD21 LEU 15 HD21 LEU 15 7.494 6.001 -0.591 129 HD22 LEU 15 HD22 LEU 15 7.667 7.109 0.797 130 HD23 LEU 15 HD23 LEU 15 6.495 7.459 -0.506 131 H ASN 16 H ASN 16 7.847 1.203 1.096 132 HA ASN 16 HA ASN 16 9.938 1.219 3.236 133 HB2 ASN 16 HB2 ASN 16 7.509 0.371 3.878 134 HB3 ASN 16 HB3 ASN 16 7.819 -0.990 2.844 135 HD21 ASN 16 HD21 ASN 16 9.703 -0.847 6.524 136 HD22 ASN 16 HD22 ASN 16 8.933 0.648 5.789 137 H GLU 17 H GLU 17 11.347 1.441 1.254 138 HA GLU 17 HA GLU 17 12.141 0.841 -0.951 139 HB2 GLU 17 HB2 GLU 17 13.007 -1.000 1.215 140 HB3 GLU 17 HB3 GLU 17 13.864 -0.911 -0.335 141 HG2 GLU 17 HG2 GLU 17 14.020 1.701 0.228 142 HG3 GLU 17 HG3 GLU 17 13.569 1.251 1.855 143 HE2 GLU 17 HE2 GLU 17 14.809 -0.113 2.970 144 H HIS 18 H HIS 18 9.817 0.295 -1.661 145 HA HIS 18 HA HIS 18 8.270 -1.002 -2.758 146 HB2 HIS 18 HB2 HIS 18 10.365 -0.903 -4.232 147 HB3 HIS 18 HB3 HIS 18 10.640 -2.597 -3.845 148 HD2 HIS 18 HD2 HIS 18 10.322 -2.403 -6.654 149 HE1 HIS 18 HE2 HIS 18 6.168 -2.703 -6.529 150 HE2 HIS 18 HE3 HIS 18 8.157 -2.898 -8.153 151 H ALA 19 H ALA 19 8.437 -1.750 -0.064 152 HA ALA 19 HA ALA 19 7.367 -3.252 1.325 153 HB1 ALA 19 HB1 ALA 19 6.014 -5.159 0.599 154 HB2 ALA 19 HB2 ALA 19 6.644 -5.047 -1.059 155 HB3 ALA 19 HB3 ALA 19 5.652 -3.730 -0.391 156 H HIS 20 H HIS 20 9.316 -3.579 2.361 157 HA HIS 20 HA HIS 20 11.204 -5.662 1.597 158 HB2 HIS 20 HB3 HIS 20 11.732 -3.474 2.839 159 HB3 HIS 20 HB2 HIS 20 11.095 -4.215 4.295 160 HD2 HIS 20 HD2 HIS 20 13.768 -3.496 4.837 161 HE1 HIS 20 HE2 HIS 20 15.386 -7.005 3.282 162 HE2 HIS 20 HE3 HIS 20 15.977 -5.006 4.792 163 HXT HIS 20 HXT HIS 20 9.846 -8.492 3.330
Contact the webmaster for help, if required. Saturday, May 11, 2024 10:08:51 AM GMT (wattos1)