NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type |
594941 | 2mud | 25206 | cing | 1-original | 6 | MR format | nomenclature mapping |
Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 H1 ACE 1 3HA ACE 1 -12.649 -4.483 -1.046 2 H2 ACE 1 1HA ACE 1 -12.270 -4.565 -2.783 3 H3 ACE 1 2HA ACE 1 -13.968 -4.590 -2.248 4 H GLU 1 H GLU 1 -14.403 -2.625 -0.711 5 HA GLU 1 HA GLU 1 -14.418 -0.283 -2.234 6 HB2 GLU 1 2HB GLU 1 -15.031 -0.705 0.749 7 HB3 GLU 1 1HB GLU 1 -15.466 0.734 -0.113 8 HG2 GLU 1 1HG GLU 1 -16.894 -0.311 -1.686 9 HG3 GLU 1 2HG GLU 1 -16.493 -1.932 -1.103 10 HE2 GLU 1 HE2 GLU 1 -18.040 0.985 -0.453 11 H SER 2 H SER 2 -14.142 1.763 -0.454 12 HA SER 2 HA SER 2 -11.599 2.911 -0.998 13 HB2 SER 2 2HB SER 2 -13.729 4.101 -0.262 14 HB3 SER 2 1HB SER 2 -13.254 3.727 1.369 15 HG SER 2 HG SER 2 -11.272 4.808 0.979 16 H ALA 3 H ALA 3 -12.596 1.514 2.022 17 HA ALA 3 HA ALA 3 -9.836 1.660 3.136 18 HB1 ALA 3 3HB ALA 3 -10.819 0.675 5.251 19 HB2 ALA 3 1HB ALA 3 -11.877 1.976 4.638 20 HB3 ALA 3 2HB ALA 3 -12.313 0.260 4.361 21 H LYS 4 H LYS 4 -10.626 -0.103 1.058 22 HA LYS 4 HA LYS 4 -8.531 -2.108 1.507 23 HB2 LYS 4 1HB LYS 4 -10.970 -3.108 2.007 24 HB3 LYS 4 2HB LYS 4 -11.243 -2.978 0.283 25 HG2 LYS 4 2HG LYS 4 -10.713 -5.297 0.914 26 HG3 LYS 4 1HG LYS 4 -9.485 -4.690 -0.167 27 HD2 LYS 4 2HD LYS 4 -8.416 -6.012 1.543 28 HD3 LYS 4 1HD LYS 4 -7.900 -4.347 1.752 29 HE2 LYS 4 1HE LYS 4 -9.551 -4.078 3.678 30 HE3 LYS 4 2HE LYS 4 -10.103 -5.742 3.436 31 HZ1 LYS 4 2HZ LYS 4 -8.477 -5.622 5.172 32 HZ3 LYS 4 1HZ LYS 4 -7.877 -6.512 3.939 33 H HIS 5 H HIS 5 -9.272 0.187 -0.159 34 HA HIS 5 HA HIS 5 -7.643 -0.588 -2.567 35 HB2 HIS 5 1HB HIS 5 -10.040 0.119 -3.177 36 HB3 HIS 5 2HB HIS 5 -9.700 1.720 -2.526 37 HD2 HIS 5 HD2 HIS 5 -8.148 -0.808 -5.143 38 HE1 HIS 5 HE1 HIS 5 -7.094 3.002 -6.435 39 HE2 HIS 5 HE2 HIS 5 -6.880 0.517 -7.061 40 H MET 6 H MET 6 -8.154 1.925 -0.037 41 HA MET 6 HA MET 6 -5.654 3.327 -0.793 42 HB2 MET 6 1HB MET 6 -7.247 3.825 1.809 43 HB3 MET 6 2HB MET 6 -6.056 4.865 1.049 44 HG2 MET 6 2HG MET 6 -7.995 4.686 -0.973 45 HG3 MET 6 1HG MET 6 -8.992 4.558 0.469 46 HE1 MET 6 3HE MET 6 -9.049 7.021 -1.696 47 HE2 MET 6 1HE MET 6 -9.238 8.422 -0.601 48 HE3 MET 6 2HE MET 6 -10.177 6.930 -0.308 49 H PHE 7 H PHE 7 -6.917 1.112 1.723 50 HA PHE 7 HA PHE 7 -4.343 0.801 3.100 51 HB2 PHE 7 2HB PHE 7 -7.050 -0.543 3.098 52 HB3 PHE 7 1HB PHE 7 -5.799 -1.507 3.763 53 HD1 PHE 7 HD2 PHE 7 -4.577 -0.694 5.871 54 HD2 PHE 7 HD1 PHE 7 -7.922 1.469 4.246 55 HE1 PHE 7 HE2 PHE 7 -4.809 0.530 7.969 56 HE2 PHE 7 HE1 PHE 7 -8.158 2.687 6.341 57 HZ PHE 7 HZ PHE 7 -6.606 2.234 8.240 58 H ASP 8 H ASP 8 -6.009 -0.959 0.542 59 HA ASP 8 HA ASP 8 -4.134 -3.108 0.104 60 HB2 ASP 8 1HB ASP 8 -6.373 -2.778 -1.006 61 HB3 ASP 8 2HB ASP 8 -5.657 -1.684 -2.153 62 HD2 ASP 8 HD2 ASP 8 -5.133 -5.690 -2.372 63 H ARG 9 H ARG 9 -4.254 0.113 -1.446 64 HA ARG 9 HA ARG 9 -1.702 -0.047 -2.861 65 HB2 ARG 9 2HB ARG 9 -3.263 2.481 -2.034 66 HB3 ARG 9 1HB ARG 9 -1.838 2.526 -3.046 67 HG2 ARG 9 1HG ARG 9 -4.474 1.121 -3.797 68 HG3 ARG 9 2HG ARG 9 -4.013 2.727 -4.304 69 HD2 ARG 9 2HD ARG 9 -2.531 0.128 -5.078 70 HD3 ARG 9 1HD ARG 9 -3.704 0.983 -6.079 71 HH11 ARG 9 2HH2 ARG 9 -1.891 -0.124 -7.270 72 HH12 ARG 9 1HH2 ARG 9 -0.512 0.404 -8.359 73 HH21 ARG 9 1HH1 ARG 9 -0.095 3.418 -6.743 74 HH22 ARG 9 2HH1 ARG 9 0.436 2.277 -8.078 75 H ILE 10 H ILE 10 -2.498 1.773 0.165 76 HA ILE 10 HA ILE 10 0.102 2.580 0.910 77 HB ILE 10 HB ILE 10 -2.407 1.786 2.360 78 HG12 ILE 10 2HG1 ILE 10 -1.091 4.542 2.055 79 HG13 ILE 10 1HG1 ILE 10 -2.214 3.885 0.887 80 HG21 ILE 10 1HG2 ILE 10 -0.824 1.302 4.089 81 HG22 ILE 10 2HG2 ILE 10 -1.760 2.737 4.496 82 HG23 ILE 10 3HG2 ILE 10 -0.068 2.921 3.917 83 HD11 ILE 10 3HD1 ILE 10 -3.547 5.301 2.215 84 HD12 ILE 10 1HD1 ILE 10 -2.940 4.600 3.754 85 HD13 ILE 10 2HD1 ILE 10 -3.991 3.642 2.680 86 H GLY 11 H GLY 11 -1.394 -0.497 1.572 87 HA2 GLY 11 2HA GLY 11 0.630 -1.815 3.095 88 HA3 GLY 11 1HA GLY 11 -0.513 -2.676 2.019 89 H LYS 12 H LYS 12 0.554 -1.361 -0.355 90 HA LYS 12 HA LYS 12 3.408 -2.244 -0.591 91 HB2 LYS 12 2HB LYS 12 1.227 -3.303 -2.538 92 HB3 LYS 12 1HB LYS 12 2.956 -3.446 -2.817 93 HG2 LYS 12 1HG LYS 12 3.190 -4.826 -0.699 94 HG3 LYS 12 2HG LYS 12 1.437 -4.794 -0.511 95 HD2 LYS 12 2HD LYS 12 1.161 -5.904 -2.753 96 HD3 LYS 12 1HD LYS 12 2.902 -5.942 -2.983 97 HE2 LYS 12 2HE LYS 12 1.402 -7.381 -0.681 98 HE3 LYS 12 1HE LYS 12 1.865 -8.136 -2.204 99 HZ1 LYS 12 2HZ LYS 12 3.779 -6.963 -0.267 100 HZ3 LYS 12 1HZ LYS 12 4.189 -7.667 -1.684 101 H ASP 13 H ASP 13 2.533 0.278 -0.341 102 HA ASP 13 HA ASP 13 3.833 1.483 -2.758 103 HB2 ASP 13 1HB ASP 13 1.252 1.989 -2.405 104 HB3 ASP 13 2HB ASP 13 1.789 2.922 -1.063 105 HD2 ASP 13 HD2 ASP 13 2.990 4.663 -1.372 106 H VAL 14 H VAL 14 3.063 1.973 0.673 107 HA VAL 14 HA VAL 14 5.940 2.861 0.883 108 HB VAL 14 HB VAL 14 5.622 4.249 2.734 109 HG11 VAL 14 3HG2 VAL 14 3.798 5.062 0.400 110 HG12 VAL 14 1HG2 VAL 14 5.572 5.159 0.431 111 HG13 VAL 14 2HG2 VAL 14 4.608 6.182 1.544 112 HG21 VAL 14 1HG1 VAL 14 3.316 5.011 3.518 113 HG22 VAL 14 2HG1 VAL 14 2.562 3.823 2.408 114 HG23 VAL 14 3HG1 VAL 14 3.539 3.263 3.780 115 H TYR 15 H TYR 15 5.172 0.746 0.649 116 HA TYR 15 HA TYR 15 6.715 -0.794 2.733 117 HB2 TYR 15 2HB TYR 15 4.352 -1.538 3.048 118 HB3 TYR 15 1HB TYR 15 4.219 -1.838 1.331 119 HD1 TYR 15 HD1 TYR 15 6.057 -2.948 4.425 120 HD2 TYR 15 HD2 TYR 15 5.087 -3.945 0.357 121 HE1 TYR 15 HE1 TYR 15 7.090 -5.149 4.718 122 HE2 TYR 15 HE2 TYR 15 6.115 -6.145 0.653 123 HH TYR 15 HH TYR 15 7.202 -7.513 2.035 124 H ASP 16 H ASP 16 5.600 -0.402 -0.661 125 HA ASP 16 HA ASP 16 7.808 -2.115 -1.702 126 HB2 ASP 16 1HB ASP 16 5.579 -2.052 -2.927 127 HB3 ASP 16 2HB ASP 16 5.932 -0.376 -3.293 128 HD2 ASP 16 HD2 ASP 16 7.778 -3.422 -5.233 129 H LYS 17 H LYS 17 7.124 1.379 -1.291 130 HA LYS 17 HA LYS 17 9.706 2.192 -2.509 131 HB2 LYS 17 1HB LYS 17 7.671 3.768 -0.818 132 HB3 LYS 17 2HB LYS 17 9.127 4.476 -1.490 133 HG2 LYS 17 2HG LYS 17 8.389 4.128 -3.804 134 HG3 LYS 17 1HG LYS 17 7.002 3.171 -3.293 135 HD2 LYS 17 2HD LYS 17 6.064 5.182 -2.055 136 HD3 LYS 17 1HD LYS 17 7.421 6.154 -2.638 137 HE2 LYS 17 2HE LYS 17 6.698 5.702 -5.041 138 HE3 LYS 17 1HE LYS 17 5.347 4.724 -4.447 139 HZ1 LYS 17 2HZ LYS 17 4.641 6.944 -4.930 140 HZ3 LYS 17 1HZ LYS 17 4.474 6.666 -3.328 141 H VAL 18 H VAL 18 8.786 0.772 0.373 142 HA VAL 18 HA VAL 18 10.826 2.001 2.161 143 HB VAL 18 HB VAL 18 8.468 0.289 2.905 144 HG11 VAL 18 1HG1 VAL 18 10.160 -0.686 4.244 145 HG12 VAL 18 2HG1 VAL 18 10.645 0.923 4.875 146 HG13 VAL 18 3HG1 VAL 18 9.018 0.239 5.226 147 HG21 VAL 18 3HG2 VAL 18 9.257 3.075 3.891 148 HG22 VAL 18 1HG2 VAL 18 7.799 2.155 4.356 149 HG23 VAL 18 2HG2 VAL 18 7.987 2.714 2.687 150 H LYS 19 H LYS 19 9.842 -1.211 1.041 151 HA LYS 19 HA LYS 19 12.251 -2.569 1.911 152 HB2 LYS 19 1HB LYS 19 9.958 -3.558 1.307 153 HB3 LYS 19 2HB LYS 19 10.355 -3.344 -0.393 154 HG2 LYS 19 2HG LYS 19 12.286 -4.963 -0.118 155 HG3 LYS 19 1HG LYS 19 11.955 -5.072 1.612 156 HD2 LYS 19 2HD LYS 19 9.621 -5.998 1.076 157 HD3 LYS 19 1HD LYS 19 10.005 -5.891 -0.634 158 HE2 LYS 19 1HE LYS 19 10.324 -8.187 -0.033 159 HE3 LYS 19 2HE LYS 19 11.940 -7.535 -0.294 160 HZ1 LYS 19 2HZ LYS 19 11.854 -8.868 1.682 161 HZ3 LYS 19 1HZ LYS 19 12.183 -7.324 2.108 162 H GLU 20 H GLU 20 11.989 -0.238 -0.545 163 HA GLU 20 HA GLU 20 14.052 -1.347 -2.365 164 HB2 GLU 20 2HB GLU 20 11.933 -0.560 -3.386 165 HB3 GLU 20 1HB GLU 20 12.248 1.014 -2.705 166 HG2 GLU 20 2HG GLU 20 12.805 1.097 -5.040 167 HG3 GLU 20 1HG GLU 20 14.292 1.287 -4.125 168 HE2 GLU 20 HE2 GLU 20 15.731 -0.244 -4.159 169 HN1 NH2 21 2HN NH2 21 14.321 1.256 0.211 170 HN2 NH2 21 1HN NH2 21 13.559 1.959 -1.223 Start of MODEL 2 1 H1 ACE 1 3HA ACE 1 -12.507 -2.960 -4.052 2 H2 ACE 1 1HA ACE 1 -13.372 -1.454 -3.687 3 H3 ACE 1 2HA ACE 1 -11.699 -1.695 -3.103 4 H GLU 1 H GLU 1 -14.371 -2.769 -0.401 5 HA GLU 1 HA GLU 1 -14.638 -0.512 -2.033 6 HB2 GLU 1 1HB GLU 1 -14.995 -0.728 1.005 7 HB3 GLU 1 2HB GLU 1 -15.598 0.549 0.006 8 HG2 GLU 1 1HG GLU 1 -17.478 -0.658 0.283 9 HG3 GLU 1 2HG GLU 1 -16.986 -1.019 -1.360 10 HE2 GLU 1 HE2 GLU 1 -16.870 -4.416 -0.834 11 H SER 2 H SER 2 -14.289 1.684 -0.371 12 HA SER 2 HA SER 2 -11.823 2.827 -1.153 13 HB2 SER 2 1HB SER 2 -13.915 4.027 -0.339 14 HB3 SER 2 2HB SER 2 -13.324 3.749 1.276 15 HG SER 2 HG SER 2 -12.665 5.751 0.439 16 H ALA 3 H ALA 3 -12.584 1.629 2.024 17 HA ALA 3 HA ALA 3 -9.732 1.845 2.928 18 HB1 ALA 3 3HB ALA 3 -11.660 2.271 4.545 19 HB2 ALA 3 1HB ALA 3 -12.133 0.548 4.406 20 HB3 ALA 3 2HB ALA 3 -10.574 0.993 5.157 21 H LYS 4 H LYS 4 -10.657 -0.011 1.002 22 HA LYS 4 HA LYS 4 -8.631 -2.106 1.451 23 HB2 LYS 4 1HB LYS 4 -11.470 -2.729 0.369 24 HB3 LYS 4 2HB LYS 4 -10.155 -3.887 0.261 25 HG2 LYS 4 1HG LYS 4 -9.997 -3.982 2.779 26 HG3 LYS 4 2HG LYS 4 -11.352 -2.857 2.903 27 HD2 LYS 4 1HD LYS 4 -12.833 -4.481 1.651 28 HD3 LYS 4 2HD LYS 4 -11.484 -5.618 1.531 29 HE2 LYS 4 2HE LYS 4 -11.374 -5.759 4.070 30 HE3 LYS 4 1HE LYS 4 -12.725 -4.621 4.191 31 HZ1 LYS 4 2HZ LYS 4 -12.811 -7.286 2.888 32 HZ3 LYS 4 1HZ LYS 4 -13.437 -6.913 4.351 33 H HIS 5 H HIS 5 -9.360 0.231 -0.274 34 HA HIS 5 HA HIS 5 -7.639 -0.531 -2.614 35 HB2 HIS 5 2HB HIS 5 -10.050 0.198 -3.207 36 HB3 HIS 5 1HB HIS 5 -9.722 1.769 -2.486 37 HD2 HIS 5 HD2 HIS 5 -7.665 -0.501 -5.007 38 HE1 HIS 5 HE1 HIS 5 -7.937 3.281 -6.718 39 HE2 HIS 5 HE2 HIS 5 -6.955 0.937 -7.122 40 H MET 6 H MET 6 -8.098 1.791 0.023 41 HA MET 6 HA MET 6 -5.657 3.326 -0.701 42 HB2 MET 6 2HB MET 6 -6.088 4.728 1.294 43 HB3 MET 6 1HB MET 6 -7.482 4.766 0.218 44 HG2 MET 6 2HG MET 6 -8.887 3.714 1.780 45 HG3 MET 6 1HG MET 6 -7.572 2.878 2.594 46 HE1 MET 6 3HE MET 6 -8.429 6.743 1.617 47 HE2 MET 6 1HE MET 6 -9.835 6.025 2.464 48 HE3 MET 6 2HE MET 6 -8.867 7.301 3.258 49 H PHE 7 H PHE 7 -6.907 1.035 1.737 50 HA PHE 7 HA PHE 7 -4.342 0.665 3.092 51 HB2 PHE 7 2HB PHE 7 -7.072 -0.600 3.052 52 HB3 PHE 7 1HB PHE 7 -5.843 -1.659 3.642 53 HD1 PHE 7 HD2 PHE 7 -4.513 -0.980 5.739 54 HD2 PHE 7 HD1 PHE 7 -7.861 1.340 4.349 55 HE1 PHE 7 HE2 PHE 7 -4.624 0.159 7.893 56 HE2 PHE 7 HE1 PHE 7 -7.971 2.477 6.495 57 HZ PHE 7 HZ PHE 7 -6.357 1.901 8.309 58 H ASP 8 H ASP 8 -5.981 -1.056 0.490 59 HA ASP 8 HA ASP 8 -4.068 -3.143 -0.022 60 HB2 ASP 8 2HB ASP 8 -6.319 -2.805 -1.130 61 HB3 ASP 8 1HB ASP 8 -5.617 -1.661 -2.232 62 HD2 ASP 8 HD2 ASP 8 -5.032 -5.650 -2.594 63 H ARG 9 H ARG 9 -4.236 0.131 -1.456 64 HA ARG 9 HA ARG 9 -1.673 0.051 -2.868 65 HB2 ARG 9 2HB ARG 9 -3.405 2.453 -2.014 66 HB3 ARG 9 1HB ARG 9 -1.853 2.674 -2.808 67 HG2 ARG 9 2HG ARG 9 -2.575 1.420 -4.809 68 HG3 ARG 9 1HG ARG 9 -4.133 1.034 -4.079 69 HD2 ARG 9 2HD ARG 9 -4.801 3.430 -4.039 70 HD3 ARG 9 1HD ARG 9 -3.187 3.934 -4.574 71 HH11 ARG 9 2HH1 ARG 9 -4.783 5.403 -5.421 72 HH12 ARG 9 1HH1 ARG 9 -5.408 5.886 -7.077 73 HH21 ARG 9 1HH2 ARG 9 -4.988 2.736 -8.402 74 HH22 ARG 9 2HH2 ARG 9 -5.516 4.476 -8.650 75 H ILE 10 H ILE 10 -2.497 1.757 0.215 76 HA ILE 10 HA ILE 10 0.092 2.554 0.999 77 HB ILE 10 HB ILE 10 -2.413 1.688 2.412 78 HG12 ILE 10 2HG1 ILE 10 -1.113 4.461 2.216 79 HG13 ILE 10 1HG1 ILE 10 -2.226 3.842 1.020 80 HG21 ILE 10 1HG2 ILE 10 -0.834 1.148 4.127 81 HG22 ILE 10 2HG2 ILE 10 -1.779 2.561 4.585 82 HG23 ILE 10 3HG2 ILE 10 -0.086 2.776 4.019 83 HD11 ILE 10 3HD1 ILE 10 -4.010 3.521 2.798 84 HD12 ILE 10 1HD1 ILE 10 -3.575 5.198 2.393 85 HD13 ILE 10 2HD1 ILE 10 -2.969 4.447 3.908 86 H GLY 11 H GLY 11 -1.380 -0.558 1.542 87 HA2 GLY 11 1HA GLY 11 0.653 -1.924 3.013 88 HA3 GLY 11 2HA GLY 11 -0.493 -2.744 1.908 89 H LYS 12 H LYS 12 0.599 -1.304 -0.394 90 HA LYS 12 HA LYS 12 3.448 -2.172 -0.648 91 HB2 LYS 12 1HB LYS 12 1.826 -4.116 -1.409 92 HB3 LYS 12 2HB LYS 12 1.381 -3.093 -2.768 93 HG2 LYS 12 2HG LYS 12 3.815 -3.131 -3.544 94 HG3 LYS 12 1HG LYS 12 4.247 -4.054 -2.114 95 HD2 LYS 12 2HD LYS 12 4.123 -5.623 -3.920 96 HD3 LYS 12 1HD LYS 12 2.768 -5.949 -2.864 97 HE2 LYS 12 2HE LYS 12 1.983 -6.167 -5.141 98 HE3 LYS 12 1HE LYS 12 1.213 -4.726 -4.488 99 HZ1 LYS 12 2HZ LYS 12 2.070 -4.393 -6.713 100 HZ3 LYS 12 1HZ LYS 12 3.592 -4.789 -6.269 101 H ASP 13 H ASP 13 2.542 0.333 -0.330 102 HA ASP 13 HA ASP 13 3.887 1.648 -2.664 103 HB2 ASP 13 1HB ASP 13 1.272 2.095 -2.334 104 HB3 ASP 13 2HB ASP 13 1.785 2.992 -0.961 105 HD2 ASP 13 HD2 ASP 13 1.873 2.742 -4.307 106 H VAL 14 H VAL 14 3.038 1.997 0.764 107 HA VAL 14 HA VAL 14 5.895 2.916 1.077 108 HB VAL 14 HB VAL 14 5.502 4.252 2.963 109 HG11 VAL 14 3HG2 VAL 14 5.490 5.227 0.682 110 HG12 VAL 14 1HG2 VAL 14 3.719 5.106 0.612 111 HG13 VAL 14 2HG2 VAL 14 4.489 6.202 1.806 112 HG21 VAL 14 1HG1 VAL 14 3.417 3.192 3.923 113 HG22 VAL 14 2HG1 VAL 14 3.171 4.945 3.718 114 HG23 VAL 14 3HG1 VAL 14 2.460 3.788 2.550 115 H TYR 15 H TYR 15 5.108 0.790 0.761 116 HA TYR 15 HA TYR 15 6.595 -0.804 2.839 117 HB2 TYR 15 1HB TYR 15 4.222 -1.571 3.054 118 HB3 TYR 15 2HB TYR 15 4.181 -1.868 1.331 119 HD1 TYR 15 HD2 TYR 15 6.024 -2.890 4.469 120 HD2 TYR 15 HD1 TYR 15 5.012 -4.008 0.441 121 HE1 TYR 15 HE2 TYR 15 7.069 -5.081 4.813 122 HE2 TYR 15 HE1 TYR 15 6.057 -6.197 0.792 123 HH TYR 15 HH TYR 15 7.592 -7.045 3.903 124 H ASP 16 H ASP 16 5.628 -0.316 -0.568 125 HA ASP 16 HA ASP 16 7.969 -1.952 -1.454 126 HB2 ASP 16 2HB ASP 16 5.750 -2.021 -2.797 127 HB3 ASP 16 1HB ASP 16 6.122 -0.370 -3.246 128 HD2 ASP 16 HD2 ASP 16 7.101 -3.598 -3.388 129 H LYS 17 H LYS 17 7.139 1.494 -1.072 130 HA LYS 17 HA LYS 17 9.663 2.368 -2.285 131 HB2 LYS 17 2HB LYS 17 7.588 3.813 -2.068 132 HB3 LYS 17 1HB LYS 17 7.816 3.871 -0.323 133 HG2 LYS 17 1HG LYS 17 10.032 5.061 -0.679 134 HG3 LYS 17 2HG LYS 17 9.812 4.941 -2.426 135 HD2 LYS 17 1HD LYS 17 7.676 6.334 -2.230 136 HD3 LYS 17 2HD LYS 17 7.913 6.417 -0.492 137 HE2 LYS 17 2HE LYS 17 8.690 8.510 -1.367 138 HE3 LYS 17 1HE LYS 17 10.131 7.637 -0.853 139 HZ1 LYS 17 2HZ LYS 17 9.125 7.878 -3.641 140 HZ3 LYS 17 1HZ LYS 17 10.396 8.685 -3.006 141 H VAL 18 H VAL 18 8.879 0.918 0.841 142 HA VAL 18 HA VAL 18 11.273 2.018 2.164 143 HB VAL 18 HB VAL 18 10.663 1.224 4.142 144 HG11 VAL 18 1HG1 VAL 18 8.383 2.111 4.728 145 HG12 VAL 18 2HG1 VAL 18 7.941 2.046 3.008 146 HG13 VAL 18 3HG1 VAL 18 9.207 3.166 3.553 147 HG21 VAL 18 3HG2 VAL 18 10.096 -1.037 4.040 148 HG22 VAL 18 1HG2 VAL 18 8.704 -0.256 4.809 149 HG23 VAL 18 2HG2 VAL 18 8.644 -0.723 3.089 150 H LYS 19 H LYS 19 9.953 -1.112 1.397 151 HA LYS 19 HA LYS 19 12.364 -2.652 1.811 152 HB2 LYS 19 1HB LYS 19 10.056 -3.239 -0.137 153 HB3 LYS 19 2HB LYS 19 11.319 -4.391 0.203 154 HG2 LYS 19 2HG LYS 19 9.399 -3.277 2.337 155 HG3 LYS 19 1HG LYS 19 9.149 -4.763 1.456 156 HD2 LYS 19 1HD LYS 19 11.537 -4.231 3.339 157 HD3 LYS 19 2HD LYS 19 10.039 -5.028 3.796 158 HE2 LYS 19 1HE LYS 19 10.471 -6.871 2.098 159 HE3 LYS 19 2HE LYS 19 12.006 -6.104 1.663 160 HZ1 LYS 19 2HZ LYS 19 11.279 -7.128 4.350 161 HZ3 LYS 19 1HZ LYS 19 12.284 -7.854 3.285 162 H GLU 20 H GLU 20 11.944 -0.320 -0.596 163 HA GLU 20 HA GLU 20 13.789 -1.528 -2.586 164 HB2 GLU 20 2HB GLU 20 11.646 -0.704 -3.435 165 HB3 GLU 20 1HB GLU 20 12.026 0.889 -2.816 166 HG2 GLU 20 2HG GLU 20 13.968 1.078 -4.412 167 HG3 GLU 20 1HG GLU 20 13.661 -0.558 -4.997 168 HE2 GLU 20 HE2 GLU 20 11.873 -0.953 -6.095 169 HN1 NH2 21 2HN NH2 21 14.378 1.123 -0.108 170 HN2 NH2 21 1HN NH2 21 13.520 1.817 -1.491 Start of MODEL 3 1 H1 ACE 1 3HA ACE 1 -12.419 -3.635 -3.396 2 H2 ACE 1 1HA ACE 1 -13.332 -2.113 -3.450 3 H3 ACE 1 2HA ACE 1 -11.725 -2.175 -2.662 4 H GLU 1 H GLU 1 -14.586 -2.662 -0.065 5 HA GLU 1 HA GLU 1 -14.510 -0.688 -2.075 6 HB2 GLU 1 2HB GLU 1 -15.326 -0.564 0.876 7 HB3 GLU 1 1HB GLU 1 -15.646 0.694 -0.291 8 HG2 GLU 1 1HG GLU 1 -17.649 -0.381 -0.243 9 HG3 GLU 1 2HG GLU 1 -16.931 -0.876 -1.762 10 HE2 GLU 1 HE2 GLU 1 -17.585 -3.513 1.279 11 H SER 2 H SER 2 -14.230 1.657 -0.454 12 HA SER 2 HA SER 2 -11.714 2.761 -1.087 13 HB2 SER 2 1HB SER 2 -13.832 3.950 -0.297 14 HB3 SER 2 2HB SER 2 -13.278 3.631 1.322 15 HG SER 2 HG SER 2 -12.591 5.650 0.545 16 H ALA 3 H ALA 3 -12.610 1.398 1.980 17 HA ALA 3 HA ALA 3 -9.850 1.602 3.067 18 HB1 ALA 3 3HB ALA 3 -12.263 0.081 4.276 19 HB2 ALA 3 1HB ALA 3 -10.784 0.544 5.167 20 HB3 ALA 3 2HB ALA 3 -11.898 1.809 4.579 21 H LYS 4 H LYS 4 -10.571 -0.154 0.967 22 HA LYS 4 HA LYS 4 -8.421 -2.122 1.332 23 HB2 LYS 4 1HB LYS 4 -11.231 -2.949 0.315 24 HB3 LYS 4 2HB LYS 4 -9.826 -3.985 0.108 25 HG2 LYS 4 2HG LYS 4 -9.562 -4.170 2.614 26 HG3 LYS 4 1HG LYS 4 -11.010 -3.182 2.833 27 HD2 LYS 4 2HD LYS 4 -12.384 -4.881 1.566 28 HD3 LYS 4 1HD LYS 4 -10.944 -5.881 1.340 29 HE2 LYS 4 1HE LYS 4 -10.715 -6.123 3.864 30 HE3 LYS 4 2HE LYS 4 -12.157 -5.122 4.090 31 HZ1 LYS 4 2HZ LYS 4 -12.086 -7.696 2.612 32 HZ3 LYS 4 1HZ LYS 4 -13.418 -6.771 2.821 33 H HIS 5 H HIS 5 -9.296 0.204 -0.251 34 HA HIS 5 HA HIS 5 -7.650 -0.378 -2.706 35 HB2 HIS 5 1HB HIS 5 -9.865 1.761 -2.292 36 HB3 HIS 5 2HB HIS 5 -8.733 1.857 -3.624 37 HD2 HIS 5 HD2 HIS 5 -8.698 -1.242 -4.610 38 HE1 HIS 5 HE1 HIS 5 -12.639 -0.382 -5.623 39 HE2 HIS 5 HE2 HIS 5 -10.711 -1.998 -6.161 40 H MET 6 H MET 6 -8.154 2.004 -0.070 41 HA MET 6 HA MET 6 -5.658 3.443 -0.771 42 HB2 MET 6 2HB MET 6 -7.248 3.831 1.855 43 HB3 MET 6 1HB MET 6 -6.081 4.915 1.122 44 HG2 MET 6 2HG MET 6 -8.024 4.800 -0.888 45 HG3 MET 6 1HG MET 6 -9.019 4.567 0.544 46 HE1 MET 6 3HE MET 6 -9.395 8.469 -0.278 47 HE2 MET 6 1HE MET 6 -10.286 6.939 -0.034 48 HE3 MET 6 2HE MET 6 -9.202 7.130 -1.448 49 H PHE 7 H PHE 7 -6.901 1.132 1.666 50 HA PHE 7 HA PHE 7 -4.327 0.800 3.031 51 HB2 PHE 7 1HB PHE 7 -7.017 -0.570 2.980 52 HB3 PHE 7 2HB PHE 7 -5.748 -1.530 3.639 53 HD1 PHE 7 HD1 PHE 7 -4.570 -0.758 5.772 54 HD2 PHE 7 HD2 PHE 7 -7.907 1.424 4.154 55 HE1 PHE 7 HE1 PHE 7 -4.825 0.430 7.888 56 HE2 PHE 7 HE2 PHE 7 -8.166 2.604 6.266 57 HZ PHE 7 HZ PHE 7 -6.630 2.123 8.172 58 H ASP 8 H ASP 8 -5.972 -0.869 0.394 59 HA ASP 8 HA ASP 8 -4.074 -2.991 -0.105 60 HB2 ASP 8 2HB ASP 8 -6.281 -2.684 -1.233 61 HB3 ASP 8 1HB ASP 8 -5.609 -1.503 -2.317 62 HD2 ASP 8 HD2 ASP 8 -4.031 -3.802 -4.360 63 H ARG 9 H ARG 9 -4.226 0.272 -1.565 64 HA ARG 9 HA ARG 9 -1.658 0.206 -2.956 65 HB2 ARG 9 1HB ARG 9 -3.337 2.625 -2.046 66 HB3 ARG 9 2HB ARG 9 -1.831 2.813 -2.930 67 HG2 ARG 9 2HG ARG 9 -2.697 1.617 -4.899 68 HG3 ARG 9 1HG ARG 9 -4.182 1.177 -4.060 69 HD2 ARG 9 2HD ARG 9 -4.807 3.626 -3.844 70 HD3 ARG 9 1HD ARG 9 -3.321 4.077 -4.702 71 HH11 ARG 9 1HH2 ARG 9 -5.139 5.518 -5.217 72 HH12 ARG 9 2HH2 ARG 9 -6.132 5.939 -6.702 73 HH21 ARG 9 1HH1 ARG 9 -5.906 2.768 -8.028 74 HH22 ARG 9 2HH1 ARG 9 -6.536 4.485 -8.185 75 H ILE 10 H ILE 10 -2.486 1.879 0.140 76 HA ILE 10 HA ILE 10 0.109 2.678 0.922 77 HB ILE 10 HB ILE 10 -2.398 1.816 2.338 78 HG12 ILE 10 2HG1 ILE 10 -1.098 4.589 2.131 79 HG13 ILE 10 1HG1 ILE 10 -2.215 3.967 0.940 80 HG21 ILE 10 1HG2 ILE 10 -0.810 1.281 4.050 81 HG22 ILE 10 2HG2 ILE 10 -0.067 2.912 3.936 82 HG23 ILE 10 3HG2 ILE 10 -1.758 2.694 4.508 83 HD11 ILE 10 3HD1 ILE 10 -3.555 5.331 2.314 84 HD12 ILE 10 1HD1 ILE 10 -2.952 4.574 3.828 85 HD13 ILE 10 2HD1 ILE 10 -3.996 3.654 2.715 86 H GLY 11 H GLY 11 -1.375 -0.431 1.477 87 HA2 GLY 11 2HA GLY 11 0.686 -1.796 2.919 88 HA3 GLY 11 1HA GLY 11 -0.492 -2.613 1.845 89 H LYS 12 H LYS 12 0.593 -1.158 -0.466 90 HA LYS 12 HA LYS 12 3.413 -2.091 -0.790 91 HB2 LYS 12 1HB LYS 12 3.003 -3.334 -2.907 92 HB3 LYS 12 2HB LYS 12 2.128 -4.057 -1.575 93 HG2 LYS 12 2HG LYS 12 -0.004 -2.921 -2.356 94 HG3 LYS 12 1HG LYS 12 0.866 -2.217 -3.717 95 HD2 LYS 12 2HD LYS 12 1.388 -4.524 -4.588 96 HD3 LYS 12 1HD LYS 12 0.583 -5.248 -3.191 97 HE2 LYS 12 1HE LYS 12 -1.612 -4.160 -3.881 98 HE3 LYS 12 2HE LYS 12 -0.812 -3.440 -5.286 99 HZ1 LYS 12 2HZ LYS 12 -1.924 -5.459 -5.879 100 HZ3 LYS 12 1HZ LYS 12 -0.315 -5.653 -6.093 101 H ASP 13 H ASP 13 2.560 0.452 -0.424 102 HA ASP 13 HA ASP 13 3.920 1.748 -2.766 103 HB2 ASP 13 2HB ASP 13 1.325 2.271 -2.398 104 HB3 ASP 13 1HB ASP 13 1.883 3.142 -1.023 105 HD2 ASP 13 HD2 ASP 13 1.918 2.918 -4.371 106 H VAL 14 H VAL 14 3.126 2.090 0.673 107 HA VAL 14 HA VAL 14 6.014 2.904 0.959 108 HB VAL 14 HB VAL 14 5.703 4.235 2.850 109 HG11 VAL 14 1HG1 VAL 14 4.755 6.234 1.718 110 HG12 VAL 14 2HG1 VAL 14 3.926 5.176 0.528 111 HG13 VAL 14 3HG1 VAL 14 5.702 5.225 0.577 112 HG21 VAL 14 3HG2 VAL 14 3.405 5.027 3.630 113 HG22 VAL 14 1HG2 VAL 14 3.582 3.266 3.835 114 HG23 VAL 14 2HG2 VAL 14 2.639 3.898 2.470 115 H TYR 15 H TYR 15 5.179 0.818 0.632 116 HA TYR 15 HA TYR 15 6.632 -0.846 2.688 117 HB2 TYR 15 1HB TYR 15 4.246 -1.542 2.929 118 HB3 TYR 15 2HB TYR 15 4.138 -1.781 1.201 119 HD1 TYR 15 HD2 TYR 15 5.929 -3.017 4.278 120 HD2 TYR 15 HD1 TYR 15 4.948 -3.891 0.183 121 HE1 TYR 15 HE2 TYR 15 6.916 -5.248 4.516 122 HE2 TYR 15 HE1 TYR 15 5.940 -6.115 0.424 123 HH TYR 15 HH TYR 15 6.997 -7.537 1.772 124 H ASP 16 H ASP 16 5.613 -0.277 -0.717 125 HA ASP 16 HA ASP 16 7.780 -2.024 -1.775 126 HB2 ASP 16 1HB ASP 16 5.595 -1.839 -3.047 127 HB3 ASP 16 2HB ASP 16 5.998 -0.160 -3.335 128 HD2 ASP 16 HD2 ASP 16 7.472 0.329 -4.740 129 H LYS 17 H LYS 17 7.198 1.480 -1.256 130 HA LYS 17 HA LYS 17 9.837 2.228 -2.368 131 HB2 LYS 17 2HB LYS 17 7.800 3.752 -2.369 132 HB3 LYS 17 1HB LYS 17 7.906 3.870 -0.616 133 HG2 LYS 17 1HG LYS 17 10.192 4.952 -0.850 134 HG3 LYS 17 2HG LYS 17 10.098 4.767 -2.603 135 HD2 LYS 17 1HD LYS 17 8.018 6.255 -2.626 136 HD3 LYS 17 2HD LYS 17 8.128 6.403 -0.880 137 HE2 LYS 17 1HE LYS 17 9.062 8.422 -1.775 138 HE3 LYS 17 2HE LYS 17 10.419 7.511 -1.117 139 HZ1 LYS 17 2HZ LYS 17 10.902 6.756 -3.396 140 HZ3 LYS 17 1HZ LYS 17 9.637 7.608 -3.986 141 H VAL 18 H VAL 18 8.803 0.741 0.444 142 HA VAL 18 HA VAL 18 10.852 1.807 2.324 143 HB VAL 18 HB VAL 18 8.417 0.157 2.946 144 HG11 VAL 18 1HG1 VAL 18 8.917 -0.018 5.272 145 HG12 VAL 18 2HG1 VAL 18 10.577 0.616 4.981 146 HG13 VAL 18 3HG1 VAL 18 10.042 -0.943 4.270 147 HG21 VAL 18 3HG2 VAL 18 8.033 2.605 2.830 148 HG22 VAL 18 1HG2 VAL 18 9.293 2.863 4.069 149 HG23 VAL 18 2HG2 VAL 18 7.793 1.982 4.469 150 H LYS 19 H LYS 19 9.776 -1.316 1.048 151 HA LYS 19 HA LYS 19 12.116 -2.796 1.903 152 HB2 LYS 19 1HB LYS 19 9.800 -3.673 1.218 153 HB3 LYS 19 2HB LYS 19 10.239 -3.406 -0.465 154 HG2 LYS 19 2HG LYS 19 12.104 -5.106 -0.219 155 HG3 LYS 19 1HG LYS 19 11.732 -5.272 1.499 156 HD2 LYS 19 1HD LYS 19 9.377 -6.086 0.879 157 HD3 LYS 19 2HD LYS 19 9.802 -5.926 -0.818 158 HE2 LYS 19 1HE LYS 19 10.023 -8.255 -0.303 159 HE3 LYS 19 2HE LYS 19 11.667 -7.655 -0.504 160 HZ1 LYS 19 2HZ LYS 19 11.865 -7.549 1.909 161 HZ3 LYS 19 1HZ LYS 19 11.489 -9.061 1.415 162 H GLU 20 H GLU 20 11.993 -0.359 -0.448 163 HA GLU 20 HA GLU 20 14.053 -1.473 -2.268 164 HB2 GLU 20 2HB GLU 20 11.984 -0.584 -3.302 165 HB3 GLU 20 1HB GLU 20 12.340 0.969 -2.578 166 HG2 GLU 20 1HG GLU 20 14.439 1.178 -3.960 167 HG3 GLU 20 2HG GLU 20 14.151 -0.421 -4.647 168 HE2 GLU 20 HE2 GLU 20 12.079 2.833 -5.869 169 HN1 NH2 21 2HN NH2 21 14.352 1.044 0.397 170 HN2 NH2 21 1HN NH2 21 13.619 1.803 -1.025 Start of MODEL 4 1 H1 ACE 1 3HA ACE 1 -14.006 -4.611 -1.966 2 H2 ACE 1 1HA ACE 1 -12.352 -4.609 -2.626 3 H3 ACE 1 2HA ACE 1 -12.602 -4.480 -0.869 4 H GLU 1 H GLU 1 -14.392 -2.626 -0.525 5 HA GLU 1 HA GLU 1 -14.455 -0.327 -2.112 6 HB2 GLU 1 1HB GLU 1 -15.067 -0.603 0.890 7 HB3 GLU 1 2HB GLU 1 -15.535 0.731 -0.106 8 HG2 GLU 1 1HG GLU 1 -17.476 -0.415 -0.013 9 HG3 GLU 1 2HG GLU 1 -16.875 -0.714 -1.632 10 HE2 GLU 1 HE2 GLU 1 -16.904 -4.135 -1.279 11 H SER 2 H SER 2 -14.155 1.822 -0.319 12 HA SER 2 HA SER 2 -11.617 2.911 -0.929 13 HB2 SER 2 2HB SER 2 -13.720 4.126 -0.140 14 HB3 SER 2 1HB SER 2 -13.188 3.769 1.478 15 HG SER 2 HG SER 2 -12.457 5.788 0.744 16 H ALA 3 H ALA 3 -12.555 1.540 2.122 17 HA ALA 3 HA ALA 3 -9.776 1.665 3.174 18 HB1 ALA 3 3HB ALA 3 -12.223 0.244 4.437 19 HB2 ALA 3 1HB ALA 3 -11.791 1.961 4.717 20 HB3 ALA 3 2HB ALA 3 -10.715 0.662 5.302 21 H LYS 4 H LYS 4 -10.610 -0.104 1.108 22 HA LYS 4 HA LYS 4 -8.509 -2.128 1.498 23 HB2 LYS 4 1HB LYS 4 -11.369 -2.862 0.521 24 HB3 LYS 4 2HB LYS 4 -10.011 -3.961 0.318 25 HG2 LYS 4 1HG LYS 4 -9.719 -4.108 2.824 26 HG3 LYS 4 2HG LYS 4 -11.124 -3.062 3.041 27 HD2 LYS 4 1HD LYS 4 -12.576 -4.756 1.810 28 HD3 LYS 4 2HD LYS 4 -11.167 -5.783 1.596 29 HE2 LYS 4 1HE LYS 4 -12.385 -6.709 3.442 30 HE3 LYS 4 2HE LYS 4 -10.932 -5.991 4.133 31 HZ1 LYS 4 2HZ LYS 4 -12.917 -5.481 5.401 32 HZ3 LYS 4 1HZ LYS 4 -13.651 -4.785 4.117 33 H HIS 5 H HIS 5 -9.279 0.200 -0.134 34 HA HIS 5 HA HIS 5 -7.698 -0.558 -2.580 35 HB2 HIS 5 2HB HIS 5 -10.118 0.139 -3.100 36 HB3 HIS 5 1HB HIS 5 -9.797 1.716 -2.384 37 HD2 HIS 5 HD2 HIS 5 -7.939 -0.559 -5.054 38 HE1 HIS 5 HE1 HIS 5 -8.052 3.298 -6.607 39 HE2 HIS 5 HE2 HIS 5 -7.241 0.917 -7.146 40 H MET 6 H MET 6 -8.138 1.922 -0.025 41 HA MET 6 HA MET 6 -5.650 3.326 -0.824 42 HB2 MET 6 1HB MET 6 -7.196 3.822 1.807 43 HB3 MET 6 2HB MET 6 -6.026 4.865 1.025 44 HG2 MET 6 1HG MET 6 -8.031 4.679 -0.954 45 HG3 MET 6 2HG MET 6 -8.970 4.546 0.520 46 HE1 MET 6 3HE MET 6 -5.757 6.699 -0.739 47 HE2 MET 6 1HE MET 6 -6.560 8.294 -0.822 48 HE3 MET 6 2HE MET 6 -7.122 6.959 -1.870 49 H PHE 7 H PHE 7 -6.885 1.095 1.695 50 HA PHE 7 HA PHE 7 -4.299 0.784 3.048 51 HB2 PHE 7 1HB PHE 7 -7.004 -0.554 3.074 52 HB3 PHE 7 2HB PHE 7 -5.743 -1.530 3.713 53 HD1 PHE 7 HD1 PHE 7 -4.500 -0.759 5.812 54 HD2 PHE 7 HD2 PHE 7 -7.829 1.472 4.244 55 HE1 PHE 7 HE1 PHE 7 -4.688 0.451 7.923 56 HE2 PHE 7 HE2 PHE 7 -8.021 2.675 6.352 57 HZ PHE 7 HZ PHE 7 -6.454 2.181 8.229 58 H ASP 8 H ASP 8 -5.996 -0.962 0.500 59 HA ASP 8 HA ASP 8 -4.131 -3.112 0.019 60 HB2 ASP 8 2HB ASP 8 -6.379 -2.780 -1.064 61 HB3 ASP 8 1HB ASP 8 -5.690 -1.651 -2.195 62 HD2 ASP 8 HD2 ASP 8 -5.487 -4.826 -0.964 63 H ARG 9 H ARG 9 -4.262 0.111 -1.514 64 HA ARG 9 HA ARG 9 -1.711 -0.046 -2.938 65 HB2 ARG 9 2HB ARG 9 -3.401 2.408 -2.145 66 HB3 ARG 9 1HB ARG 9 -1.866 2.575 -2.982 67 HG2 ARG 9 1HG ARG 9 -2.655 1.254 -4.916 68 HG3 ARG 9 2HG ARG 9 -4.200 0.921 -4.132 69 HD2 ARG 9 1HD ARG 9 -4.825 3.333 -4.165 70 HD3 ARG 9 2HD ARG 9 -3.221 3.781 -4.776 71 HH11 ARG 9 2HH1 ARG 9 -4.795 5.248 -5.641 72 HH12 ARG 9 1HH1 ARG 9 -5.466 5.671 -7.296 73 HH21 ARG 9 2HH2 ARG 9 -5.183 2.450 -8.482 74 HH22 ARG 9 1HH2 ARG 9 -5.670 4.191 -8.794 75 H ILE 10 H ILE 10 -2.489 1.761 0.099 76 HA ILE 10 HA ILE 10 0.117 2.566 0.823 77 HB ILE 10 HB ILE 10 -2.376 1.768 2.298 78 HG12 ILE 10 1HG1 ILE 10 -1.063 4.526 1.981 79 HG13 ILE 10 2HG1 ILE 10 -2.198 3.872 0.827 80 HG21 ILE 10 1HG2 ILE 10 -0.774 1.281 4.009 81 HG22 ILE 10 2HG2 ILE 10 -0.018 2.900 3.830 82 HG23 ILE 10 3HG2 ILE 10 -1.704 2.717 4.429 83 HD11 ILE 10 3HD1 ILE 10 -2.895 4.582 3.700 84 HD12 ILE 10 1HD1 ILE 10 -3.957 3.626 2.635 85 HD13 ILE 10 2HD1 ILE 10 -3.515 5.286 2.168 86 H GLY 11 H GLY 11 -1.376 -0.514 1.495 87 HA2 GLY 11 1HA GLY 11 0.671 -1.840 2.985 88 HA3 GLY 11 2HA GLY 11 -0.499 -2.693 1.932 89 H LYS 12 H LYS 12 0.568 -1.348 -0.437 90 HA LYS 12 HA LYS 12 3.411 -2.229 -0.702 91 HB2 LYS 12 2HB LYS 12 3.064 -3.588 -2.745 92 HB3 LYS 12 1HB LYS 12 2.214 -4.274 -1.378 93 HG2 LYS 12 1HG LYS 12 0.033 -3.325 -2.224 94 HG3 LYS 12 2HG LYS 12 0.864 -2.597 -3.598 95 HD2 LYS 12 1HD LYS 12 1.584 -4.864 -4.397 96 HD3 LYS 12 2HD LYS 12 0.820 -5.639 -3.018 97 HE2 LYS 12 2HE LYS 12 -0.703 -3.982 -5.152 98 HE3 LYS 12 1HE LYS 12 -0.503 -5.732 -5.202 99 HZ1 LYS 12 2HZ LYS 12 -1.861 -4.265 -3.013 100 HZ3 LYS 12 1HZ LYS 12 -1.664 -5.887 -3.078 101 H ASP 13 H ASP 13 2.536 0.288 -0.458 102 HA ASP 13 HA ASP 13 3.860 1.503 -2.859 103 HB2 ASP 13 2HB ASP 13 1.255 1.993 -2.509 104 HB3 ASP 13 1HB ASP 13 1.799 2.936 -1.179 105 HD2 ASP 13 HD2 ASP 13 1.832 2.558 -4.513 106 H VAL 14 H VAL 14 3.059 1.978 0.564 107 HA VAL 14 HA VAL 14 5.926 2.874 0.812 108 HB VAL 14 HB VAL 14 5.580 4.282 2.641 109 HG11 VAL 14 1HG1 VAL 14 4.585 6.205 1.420 110 HG12 VAL 14 2HG1 VAL 14 5.556 5.169 0.325 111 HG13 VAL 14 3HG1 VAL 14 3.782 5.076 0.280 112 HG21 VAL 14 3HG2 VAL 14 3.480 3.311 3.669 113 HG22 VAL 14 1HG2 VAL 14 2.524 3.854 2.274 114 HG23 VAL 14 2HG2 VAL 14 3.261 5.056 3.381 115 H TYR 15 H TYR 15 5.143 0.760 0.580 116 HA TYR 15 HA TYR 15 6.628 -0.792 2.710 117 HB2 TYR 15 2HB TYR 15 4.227 -1.468 2.963 118 HB3 TYR 15 1HB TYR 15 4.146 -1.811 1.253 119 HD1 TYR 15 HD1 TYR 15 5.877 -2.844 4.426 120 HD2 TYR 15 HD2 TYR 15 4.993 -3.975 0.373 121 HE1 TYR 15 HE1 TYR 15 6.783 -5.078 4.855 122 HE2 TYR 15 HE2 TYR 15 5.902 -6.206 0.802 123 HH TYR 15 HH TYR 15 7.219 -7.097 4.002 124 H ASP 16 H ASP 16 5.598 -0.396 -0.708 125 HA ASP 16 HA ASP 16 7.795 -2.151 -1.678 126 HB2 ASP 16 2HB ASP 16 5.603 -2.080 -2.952 127 HB3 ASP 16 1HB ASP 16 5.972 -0.410 -3.332 128 HD2 ASP 16 HD2 ASP 16 7.434 0.032 -4.764 129 H LYS 17 H LYS 17 7.132 1.360 -1.329 130 HA LYS 17 HA LYS 17 9.746 2.114 -2.493 131 HB2 LYS 17 2HB LYS 17 7.704 3.616 -2.602 132 HB3 LYS 17 1HB LYS 17 7.746 3.783 -0.857 133 HG2 LYS 17 2HG LYS 17 8.648 5.772 -1.845 134 HG3 LYS 17 1HG LYS 17 9.960 4.969 -1.003 135 HD2 LYS 17 2HD LYS 17 10.815 4.052 -3.200 136 HD3 LYS 17 1HD LYS 17 9.487 4.809 -4.065 137 HE2 LYS 17 2HE LYS 17 11.635 6.349 -2.439 138 HE3 LYS 17 1HE LYS 17 11.723 6.041 -4.172 139 HZ1 LYS 17 2HZ LYS 17 9.607 7.617 -2.823 140 HZ3 LYS 17 1HZ LYS 17 10.853 8.222 -3.691 141 H VAL 18 H VAL 18 8.752 0.751 0.389 142 HA VAL 18 HA VAL 18 10.756 1.979 2.217 143 HB VAL 18 HB VAL 18 8.384 0.268 2.914 144 HG11 VAL 18 3HG2 VAL 18 10.052 -0.726 4.271 145 HG12 VAL 18 1HG2 VAL 18 8.902 0.198 5.244 146 HG13 VAL 18 2HG2 VAL 18 10.538 0.875 4.919 147 HG21 VAL 18 1HG1 VAL 18 9.181 3.039 3.939 148 HG22 VAL 18 2HG1 VAL 18 7.929 2.704 2.711 149 HG23 VAL 18 3HG1 VAL 18 7.706 2.130 4.371 150 H LYS 19 H LYS 19 9.805 -1.234 1.075 151 HA LYS 19 HA LYS 19 12.190 -2.602 1.969 152 HB2 LYS 19 1HB LYS 19 10.015 -3.646 1.315 153 HB3 LYS 19 2HB LYS 19 10.289 -3.277 -0.371 154 HG2 LYS 19 2HG LYS 19 12.349 -4.982 1.158 155 HG3 LYS 19 1HG LYS 19 10.784 -5.681 0.786 156 HD2 LYS 19 1HD LYS 19 11.085 -5.270 -1.656 157 HD3 LYS 19 2HD LYS 19 12.652 -4.516 -1.370 158 HE2 LYS 19 2HE LYS 19 13.525 -6.689 -0.378 159 HE3 LYS 19 1HE LYS 19 11.954 -7.450 -0.669 160 HZ1 LYS 19 2HZ LYS 19 13.536 -7.910 -2.421 161 HZ3 LYS 19 1HZ LYS 19 13.749 -6.322 -2.746 162 H GLU 20 H GLU 20 11.972 -0.239 -0.489 163 HA GLU 20 HA GLU 20 14.145 -1.277 -2.218 164 HB2 GLU 20 1HB GLU 20 12.055 -0.501 -3.328 165 HB3 GLU 20 2HB GLU 20 12.326 1.063 -2.609 166 HG2 GLU 20 2HG GLU 20 12.987 1.187 -4.915 167 HG3 GLU 20 1HG GLU 20 14.428 1.379 -3.930 168 HE2 GLU 20 HE2 GLU 20 15.884 -0.137 -3.919 169 HN1 NH2 21 2HN NH2 21 13.532 1.999 -1.042 170 HN2 NH2 21 1HN NH2 21 14.235 1.278 0.413 Start of MODEL 5 1 H1 ACE 1 3HA ACE 1 -14.032 -4.564 -1.997 2 H2 ACE 1 1HA ACE 1 -12.380 -4.560 -2.662 3 H3 ACE 1 2HA ACE 1 -12.624 -4.449 -0.903 4 H GLU 1 H GLU 1 -14.403 -2.593 -0.531 5 HA GLU 1 HA GLU 1 -14.467 -0.278 -2.094 6 HB2 GLU 1 2HB GLU 1 -15.062 -0.586 0.906 7 HB3 GLU 1 1HB GLU 1 -15.532 0.766 -0.080 8 HG2 GLU 1 1HG GLU 1 -17.478 -0.381 0.011 9 HG3 GLU 1 2HG GLU 1 -16.879 -0.674 -1.610 10 HE2 GLU 1 HE2 GLU 1 -16.919 -4.096 -1.271 11 H SER 2 H SER 2 -14.152 1.850 -0.281 12 HA SER 2 HA SER 2 -11.613 2.940 -0.891 13 HB2 SER 2 1HB SER 2 -13.710 4.151 -0.079 14 HB3 SER 2 2HB SER 2 -13.173 3.773 1.533 15 HG SER 2 HG SER 2 -11.672 5.165 -0.427 16 H ALA 3 H ALA 3 -12.537 1.537 2.148 17 HA ALA 3 HA ALA 3 -9.751 1.645 3.185 18 HB1 ALA 3 3HB ALA 3 -11.755 1.939 4.744 19 HB2 ALA 3 1HB ALA 3 -12.198 0.227 4.452 20 HB3 ALA 3 2HB ALA 3 -10.682 0.630 5.310 21 H LYS 4 H LYS 4 -10.606 -0.100 1.108 22 HA LYS 4 HA LYS 4 -8.515 -2.140 1.470 23 HB2 LYS 4 1HB LYS 4 -11.383 -2.846 0.496 24 HB3 LYS 4 2HB LYS 4 -10.033 -3.951 0.277 25 HG2 LYS 4 1HG LYS 4 -9.731 -4.124 2.780 26 HG3 LYS 4 2HG LYS 4 -11.131 -3.074 3.014 27 HD2 LYS 4 2HD LYS 4 -12.594 -4.726 1.782 28 HD3 LYS 4 1HD LYS 4 -11.201 -5.787 1.546 29 HE2 LYS 4 2HE LYS 4 -10.945 -6.015 4.069 30 HE3 LYS 4 1HE LYS 4 -12.341 -4.952 4.305 31 HZ1 LYS 4 2HZ LYS 4 -12.368 -7.569 2.906 32 HZ3 LYS 4 1HZ LYS 4 -12.930 -7.281 4.414 33 H HIS 5 H HIS 5 -9.279 0.210 -0.138 34 HA HIS 5 HA HIS 5 -7.710 -0.529 -2.604 35 HB2 HIS 5 1HB HIS 5 -10.148 0.228 -3.059 36 HB3 HIS 5 2HB HIS 5 -9.740 1.804 -2.395 37 HD2 HIS 5 HD2 HIS 5 -8.653 -0.660 -5.257 38 HE1 HIS 5 HE1 HIS 5 -7.543 3.142 -6.528 39 HE2 HIS 5 HE2 HIS 5 -7.651 0.697 -7.311 40 H MET 6 H MET 6 -8.141 1.949 -0.023 41 HA MET 6 HA MET 6 -5.634 3.322 -0.809 42 HB2 MET 6 2HB MET 6 -7.169 3.807 1.832 43 HB3 MET 6 1HB MET 6 -5.983 4.843 1.061 44 HG2 MET 6 1HG MET 6 -7.966 4.720 -0.920 45 HG3 MET 6 2HG MET 6 -8.935 4.579 0.542 46 HE1 MET 6 3HE MET 6 -10.115 6.974 -0.149 47 HE2 MET 6 1HE MET 6 -9.028 7.076 -1.570 48 HE3 MET 6 2HE MET 6 -9.169 8.461 -0.447 49 H PHE 7 H PHE 7 -6.874 1.075 1.689 50 HA PHE 7 HA PHE 7 -4.286 0.739 3.027 51 HB2 PHE 7 1HB PHE 7 -6.993 -0.593 3.042 52 HB3 PHE 7 2HB PHE 7 -5.734 -1.577 3.672 53 HD1 PHE 7 HD1 PHE 7 -7.803 1.435 4.228 54 HD2 PHE 7 HD2 PHE 7 -4.494 -0.837 5.779 55 HE1 PHE 7 HE1 PHE 7 -7.986 2.622 6.345 56 HE2 PHE 7 HE2 PHE 7 -4.673 0.358 7.899 57 HZ PHE 7 HZ PHE 7 -6.425 2.099 8.219 58 H ASP 8 H ASP 8 -5.988 -0.947 0.448 59 HA ASP 8 HA ASP 8 -4.154 -3.121 -0.060 60 HB2 ASP 8 2HB ASP 8 -6.390 -2.741 -1.158 61 HB3 ASP 8 1HB ASP 8 -5.677 -1.601 -2.262 62 HD2 ASP 8 HD2 ASP 8 -5.859 -4.794 -1.235 63 H ARG 9 H ARG 9 -4.237 0.119 -1.573 64 HA ARG 9 HA ARG 9 -1.650 -0.115 -2.934 65 HB2 ARG 9 2HB ARG 9 -3.455 2.307 -2.450 66 HB3 ARG 9 1HB ARG 9 -1.793 2.572 -2.917 67 HG2 ARG 9 2HG ARG 9 -3.092 2.650 -4.919 68 HG3 ARG 9 1HG ARG 9 -2.010 1.268 -4.980 69 HD2 ARG 9 1HD ARG 9 -4.003 -0.243 -4.341 70 HD3 ARG 9 2HD ARG 9 -5.058 1.179 -4.452 71 HH11 ARG 9 2HH1 ARG 9 -5.411 -1.435 -5.242 72 HH12 ARG 9 1HH1 ARG 9 -5.890 -2.186 -6.847 73 HH21 ARG 9 1HH2 ARG 9 -4.436 0.319 -8.710 74 HH22 ARG 9 2HH2 ARG 9 -5.374 -1.258 -8.675 75 H ILE 10 H ILE 10 -2.473 1.733 0.079 76 HA ILE 10 HA ILE 10 0.129 2.531 0.824 77 HB ILE 10 HB ILE 10 -2.370 1.733 2.285 78 HG12 ILE 10 2HG1 ILE 10 -1.054 4.490 1.979 79 HG13 ILE 10 1HG1 ILE 10 -2.187 3.838 0.819 80 HG21 ILE 10 1HG2 ILE 10 -0.775 1.244 4.002 81 HG22 ILE 10 2HG2 ILE 10 -1.703 2.681 4.422 82 HG23 ILE 10 3HG2 ILE 10 -0.015 2.860 3.827 83 HD11 ILE 10 3HD1 ILE 10 -3.946 3.585 2.635 84 HD12 ILE 10 1HD1 ILE 10 -2.886 4.549 3.693 85 HD13 ILE 10 2HD1 ILE 10 -3.513 5.244 2.159 86 H GLY 11 H GLY 11 -1.369 -0.548 1.477 87 HA2 GLY 11 2HA GLY 11 0.662 -1.871 2.990 88 HA3 GLY 11 1HA GLY 11 -0.494 -2.731 1.927 89 H LYS 12 H LYS 12 0.582 -1.404 -0.436 90 HA LYS 12 HA LYS 12 3.439 -2.249 -0.667 91 HB2 LYS 12 2HB LYS 12 1.871 -4.253 -1.323 92 HB3 LYS 12 1HB LYS 12 1.376 -3.311 -2.724 93 HG2 LYS 12 2HG LYS 12 3.776 -3.303 -3.542 94 HG3 LYS 12 1HG LYS 12 4.286 -4.154 -2.082 95 HD2 LYS 12 1HD LYS 12 2.827 -6.119 -2.728 96 HD3 LYS 12 2HD LYS 12 2.303 -5.255 -4.179 97 HE2 LYS 12 2HE LYS 12 4.710 -5.185 -5.008 98 HE3 LYS 12 1HE LYS 12 5.235 -6.050 -3.556 99 HZ1 LYS 12 2HZ LYS 12 4.924 -7.552 -5.376 100 HZ3 LYS 12 1HZ LYS 12 3.844 -7.906 -4.201 101 H ASP 13 H ASP 13 2.547 0.255 -0.451 102 HA ASP 13 HA ASP 13 3.864 1.468 -2.850 103 HB2 ASP 13 1HB ASP 13 1.256 1.932 -2.515 104 HB3 ASP 13 2HB ASP 13 1.779 2.888 -1.187 105 HD2 ASP 13 HD2 ASP 13 2.968 4.640 -1.525 106 H VAL 14 H VAL 14 3.044 1.955 0.568 107 HA VAL 14 HA VAL 14 5.899 2.888 0.820 108 HB VAL 14 HB VAL 14 5.531 4.303 2.639 109 HG11 VAL 14 3HG2 VAL 14 5.506 5.174 0.316 110 HG12 VAL 14 1HG2 VAL 14 4.521 6.207 1.401 111 HG13 VAL 14 2HG2 VAL 14 3.733 5.062 0.267 112 HG21 VAL 14 1HG1 VAL 14 2.482 3.839 2.266 113 HG22 VAL 14 2HG1 VAL 14 3.440 3.314 3.666 114 HG23 VAL 14 3HG1 VAL 14 3.202 5.055 3.368 115 H TYR 15 H TYR 15 5.139 0.763 0.599 116 HA TYR 15 HA TYR 15 6.633 -0.767 2.741 117 HB2 TYR 15 2HB TYR 15 4.248 -1.468 2.998 118 HB3 TYR 15 1HB TYR 15 4.156 -1.795 1.285 119 HD1 TYR 15 HD2 TYR 15 5.890 -2.863 4.446 120 HD2 TYR 15 HD1 TYR 15 5.028 -3.936 0.372 121 HE1 TYR 15 HE2 TYR 15 6.805 -5.098 4.843 122 HE2 TYR 15 HE1 TYR 15 5.948 -6.165 0.767 123 HH TYR 15 HH TYR 15 6.878 -7.556 2.241 124 H ASP 16 H ASP 16 5.610 -0.393 -0.684 125 HA ASP 16 HA ASP 16 7.838 -2.127 -1.639 126 HB2 ASP 16 1HB ASP 16 5.614 -2.035 -2.908 127 HB3 ASP 16 2HB ASP 16 6.049 -0.398 -3.343 128 HD2 ASP 16 HD2 ASP 16 8.272 -1.306 -5.835 129 H LYS 17 H LYS 17 7.129 1.375 -1.306 130 HA LYS 17 HA LYS 17 9.732 2.170 -2.465 131 HB2 LYS 17 2HB LYS 17 7.643 3.615 -2.534 132 HB3 LYS 17 1HB LYS 17 7.744 3.822 -0.789 133 HG2 LYS 17 1HG LYS 17 9.989 4.972 -1.077 134 HG3 LYS 17 2HG LYS 17 9.901 4.704 -2.820 135 HD2 LYS 17 1HD LYS 17 7.784 6.098 -2.920 136 HD3 LYS 17 2HD LYS 17 7.873 6.357 -1.173 137 HE2 LYS 17 2HE LYS 17 10.120 7.520 -1.459 138 HE3 LYS 17 1HE LYS 17 10.030 7.260 -3.208 139 HZ1 LYS 17 2HZ LYS 17 7.977 8.565 -3.228 140 HZ3 LYS 17 1HZ LYS 17 8.059 8.804 -1.613 141 H VAL 18 H VAL 18 8.751 0.793 0.425 142 HA VAL 18 HA VAL 18 10.745 2.035 2.255 143 HB VAL 18 HB VAL 18 8.385 0.308 2.948 144 HG11 VAL 18 1HG1 VAL 18 10.054 -0.683 4.304 145 HG12 VAL 18 2HG1 VAL 18 8.898 0.234 5.277 146 HG13 VAL 18 3HG1 VAL 18 10.531 0.919 4.958 147 HG21 VAL 18 3HG2 VAL 18 7.693 2.161 4.403 148 HG22 VAL 18 1HG2 VAL 18 9.161 3.082 3.975 149 HG23 VAL 18 2HG2 VAL 18 7.915 2.737 2.744 150 H LYS 19 H LYS 19 9.811 -1.186 1.118 151 HA LYS 19 HA LYS 19 12.266 -2.490 1.990 152 HB2 LYS 19 2HB LYS 19 10.162 -3.261 -0.122 153 HB3 LYS 19 1HB LYS 19 11.511 -4.303 0.241 154 HG2 LYS 19 1HG LYS 19 9.407 -3.453 2.327 155 HG3 LYS 19 2HG LYS 19 9.377 -4.939 1.392 156 HD2 LYS 19 2HD LYS 19 11.607 -5.627 2.402 157 HD3 LYS 19 1HD LYS 19 11.601 -4.161 3.386 158 HE2 LYS 19 1HE LYS 19 9.428 -4.909 4.483 159 HE3 LYS 19 2HE LYS 19 9.461 -6.389 3.512 160 HZ1 LYS 19 2HZ LYS 19 11.597 -6.934 4.534 161 HZ3 LYS 19 1HZ LYS 19 11.569 -5.568 5.431 162 H GLU 20 H GLU 20 11.998 -0.172 -0.423 163 HA GLU 20 HA GLU 20 14.049 -1.302 -2.247 164 HB2 GLU 20 2HB GLU 20 11.946 -0.483 -3.266 165 HB3 GLU 20 1HB GLU 20 12.292 1.100 -2.601 166 HG2 GLU 20 2HG GLU 20 14.349 1.303 -4.028 167 HG3 GLU 20 1HG GLU 20 14.093 -0.326 -4.656 168 HE2 GLU 20 HE2 GLU 20 12.404 -0.706 -5.904 169 HN1 NH2 21 2HN NH2 21 13.600 2.015 -1.122 170 HN2 NH2 21 1HN NH2 21 14.341 1.310 0.322 Start of MODEL 6 1 H1 ACE 1 3HA ACE 1 -13.832 -4.705 -2.472 2 H2 ACE 1 1HA ACE 1 -12.053 -4.661 -2.363 3 H3 ACE 1 2HA ACE 1 -13.033 -4.611 -0.879 4 H GLU 1 H GLU 1 -14.383 -2.719 -0.606 5 HA GLU 1 HA GLU 1 -14.419 -0.422 -2.193 6 HB2 GLU 1 2HB GLU 1 -15.091 -0.704 0.794 7 HB3 GLU 1 1HB GLU 1 -15.546 0.635 -0.217 8 HG2 GLU 1 2HG GLU 1 -17.488 -0.523 -0.174 9 HG3 GLU 1 1HG GLU 1 -16.834 -0.841 -1.769 10 HE2 GLU 1 HE2 GLU 1 -17.204 -3.779 1.040 11 H SER 2 H SER 2 -14.171 1.725 -0.394 12 HA SER 2 HA SER 2 -11.636 2.843 -0.962 13 HB2 SER 2 2HB SER 2 -13.766 4.028 -0.192 14 HB3 SER 2 1HB SER 2 -13.250 3.667 1.431 15 HG SER 2 HG SER 2 -11.739 5.070 -0.514 16 H ALA 3 H ALA 3 -12.596 1.437 2.064 17 HA ALA 3 HA ALA 3 -9.834 1.597 3.152 18 HB1 ALA 3 3HB ALA 3 -10.787 0.575 5.264 19 HB2 ALA 3 1HB ALA 3 -11.871 1.862 4.668 20 HB3 ALA 3 2HB ALA 3 -12.278 0.140 4.378 21 H LYS 4 H LYS 4 -10.600 -0.168 1.065 22 HA LYS 4 HA LYS 4 -8.457 -2.131 1.485 23 HB2 LYS 4 1HB LYS 4 -10.928 -3.163 1.942 24 HB3 LYS 4 2HB LYS 4 -11.070 -3.160 0.189 25 HG2 LYS 4 2HG LYS 4 -8.913 -4.628 0.145 26 HG3 LYS 4 1HG LYS 4 -8.974 -4.683 1.895 27 HD2 LYS 4 1HD LYS 4 -11.127 -5.797 -0.035 28 HD3 LYS 4 2HD LYS 4 -9.861 -6.710 0.743 29 HE2 LYS 4 2HE LYS 4 -11.715 -7.229 2.068 30 HE3 LYS 4 1HE LYS 4 -10.861 -6.045 3.052 31 HZ1 LYS 4 2HZ LYS 4 -12.425 -4.358 2.204 32 HZ3 LYS 4 1HZ LYS 4 -13.197 -5.479 1.298 33 H HIS 5 H HIS 5 -9.274 0.156 -0.156 34 HA HIS 5 HA HIS 5 -7.666 -0.551 -2.600 35 HB2 HIS 5 1HB HIS 5 -10.110 0.111 -3.100 36 HB3 HIS 5 2HB HIS 5 -9.792 1.698 -2.408 37 HD2 HIS 5 HD2 HIS 5 -8.058 -0.637 -5.107 38 HE1 HIS 5 HE1 HIS 5 -8.050 3.222 -6.660 39 HE2 HIS 5 HE2 HIS 5 -7.367 0.808 -7.224 40 H MET 6 H MET 6 -8.174 1.921 -0.033 41 HA MET 6 HA MET 6 -5.694 3.356 -0.799 42 HB2 MET 6 2HB MET 6 -7.293 3.815 1.810 43 HB3 MET 6 1HB MET 6 -6.115 4.877 1.061 44 HG2 MET 6 1HG MET 6 -8.054 4.685 -0.963 45 HG3 MET 6 2HG MET 6 -9.046 4.541 0.481 46 HE1 MET 6 3HE MET 6 -9.125 7.013 -1.678 47 HE2 MET 6 1HE MET 6 -9.328 8.409 -0.579 48 HE3 MET 6 2HE MET 6 -10.254 6.907 -0.291 49 H PHE 7 H PHE 7 -6.921 1.118 1.720 50 HA PHE 7 HA PHE 7 -4.338 0.825 3.077 51 HB2 PHE 7 1HB PHE 7 -7.021 -0.563 3.077 52 HB3 PHE 7 2HB PHE 7 -5.745 -1.500 3.743 53 HD1 PHE 7 HD1 PHE 7 -4.552 -0.680 5.851 54 HD2 PHE 7 HD2 PHE 7 -7.913 1.452 4.216 55 HE1 PHE 7 HE1 PHE 7 -4.799 0.546 7.947 56 HE2 PHE 7 HE2 PHE 7 -8.164 2.670 6.309 57 HZ PHE 7 HZ PHE 7 -6.612 2.233 8.212 58 H ASP 8 H ASP 8 -5.989 -0.929 0.501 59 HA ASP 8 HA ASP 8 -4.092 -3.055 0.046 60 HB2 ASP 8 2HB ASP 8 -6.321 -2.764 -1.079 61 HB3 ASP 8 1HB ASP 8 -5.632 -1.627 -2.198 62 HD2 ASP 8 HD2 ASP 8 -5.664 -4.803 -1.067 63 H ARG 9 H ARG 9 -4.256 0.169 -1.497 64 HA ARG 9 HA ARG 9 -1.696 0.066 -2.902 65 HB2 ARG 9 2HB ARG 9 -3.390 2.501 -2.060 66 HB3 ARG 9 1HB ARG 9 -1.877 2.678 -2.934 67 HG2 ARG 9 2HG ARG 9 -2.717 1.416 -4.877 68 HG3 ARG 9 1HG ARG 9 -4.218 1.012 -4.047 69 HD2 ARG 9 1HD ARG 9 -4.855 3.442 -3.931 70 HD3 ARG 9 2HD ARG 9 -3.348 3.917 -4.698 71 HH11 ARG 9 1HH2 ARG 9 -2.363 3.625 -6.487 72 HH12 ARG 9 2HH2 ARG 9 -2.591 3.580 -8.307 73 HH21 ARG 9 2HH1 ARG 9 -5.886 2.601 -8.094 74 HH22 ARG 9 1HH1 ARG 9 -4.453 3.039 -9.153 75 H ILE 10 H ILE 10 -2.514 1.827 0.148 76 HA ILE 10 HA ILE 10 0.081 2.655 0.895 77 HB ILE 10 HB ILE 10 -2.416 1.826 2.346 78 HG12 ILE 10 1HG1 ILE 10 -1.128 4.598 2.052 79 HG13 ILE 10 2HG1 ILE 10 -2.247 3.938 0.886 80 HG21 ILE 10 1HG2 ILE 10 -0.818 1.347 4.066 81 HG22 ILE 10 2HG2 ILE 10 -0.082 2.976 3.901 82 HG23 ILE 10 3HG2 ILE 10 -1.769 2.770 4.487 83 HD11 ILE 10 3HD1 ILE 10 -2.975 4.625 3.757 84 HD12 ILE 10 1HD1 ILE 10 -3.584 5.337 2.224 85 HD13 ILE 10 2HD1 ILE 10 -4.020 3.671 2.674 86 H GLY 11 H GLY 11 -1.388 -0.441 1.547 87 HA2 GLY 11 1HA GLY 11 0.680 -1.758 3.021 88 HA3 GLY 11 2HA GLY 11 -0.495 -2.609 1.972 89 H LYS 12 H LYS 12 0.569 -1.223 -0.386 90 HA LYS 12 HA LYS 12 3.393 -2.151 -0.694 91 HB2 LYS 12 2HB LYS 12 2.982 -3.461 -2.768 92 HB3 LYS 12 1HB LYS 12 2.112 -4.147 -1.413 93 HG2 LYS 12 1HG LYS 12 -0.026 -3.043 -2.225 94 HG3 LYS 12 2HG LYS 12 0.840 -2.375 -3.607 95 HD2 LYS 12 2HD LYS 12 1.373 -4.705 -4.410 96 HD3 LYS 12 1HD LYS 12 0.568 -5.391 -2.993 97 HE2 LYS 12 2HE LYS 12 -1.629 -4.330 -3.719 98 HE3 LYS 12 1HE LYS 12 -0.828 -3.649 -5.143 99 HZ1 LYS 12 2HZ LYS 12 -1.026 -6.545 -4.522 100 HZ3 LYS 12 1HZ LYS 12 -0.287 -5.918 -5.838 101 H ASP 13 H ASP 13 2.531 0.397 -0.397 102 HA ASP 13 HA ASP 13 3.870 1.629 -2.783 103 HB2 ASP 13 2HB ASP 13 1.283 2.167 -2.420 104 HB3 ASP 13 1HB ASP 13 1.844 3.069 -1.067 105 HD2 ASP 13 HD2 ASP 13 2.371 4.433 -4.832 106 H VAL 14 H VAL 14 3.089 2.073 0.652 107 HA VAL 14 HA VAL 14 5.981 2.895 0.896 108 HB VAL 14 HB VAL 14 5.678 4.263 2.763 109 HG11 VAL 14 3HG2 VAL 14 4.716 6.235 1.591 110 HG12 VAL 14 1HG2 VAL 14 5.669 5.207 0.474 111 HG13 VAL 14 2HG2 VAL 14 3.894 5.148 0.424 112 HG21 VAL 14 1HG1 VAL 14 3.383 5.067 3.538 113 HG22 VAL 14 2HG1 VAL 14 3.565 3.310 3.779 114 HG23 VAL 14 3HG1 VAL 14 2.613 3.911 2.406 115 H TYR 15 H TYR 15 5.168 0.800 0.624 116 HA TYR 15 HA TYR 15 6.652 -0.796 2.706 117 HB2 TYR 15 1HB TYR 15 4.277 -1.509 2.993 118 HB3 TYR 15 2HB TYR 15 4.150 -1.790 1.273 119 HD1 TYR 15 HD1 TYR 15 5.996 -2.938 4.353 120 HD2 TYR 15 HD2 TYR 15 4.952 -3.920 0.298 121 HE1 TYR 15 HE1 TYR 15 7.005 -5.153 4.629 122 HE2 TYR 15 HE2 TYR 15 5.967 -6.129 0.577 123 HH TYR 15 HH TYR 15 7.056 -7.511 1.941 124 H ASP 16 H ASP 16 5.597 -0.334 -0.698 125 HA ASP 16 HA ASP 16 7.779 -2.087 -1.728 126 HB2 ASP 16 1HB ASP 16 5.574 -1.969 -2.979 127 HB3 ASP 16 2HB ASP 16 5.956 -0.295 -3.325 128 HD2 ASP 16 HD2 ASP 16 7.409 0.164 -4.761 129 H LYS 17 H LYS 17 7.151 1.417 -1.290 130 HA LYS 17 HA LYS 17 9.767 2.194 -2.457 131 HB2 LYS 17 1HB LYS 17 7.743 3.789 -0.770 132 HB3 LYS 17 2HB LYS 17 9.224 4.475 -1.411 133 HG2 LYS 17 1HG LYS 17 8.511 4.164 -3.741 134 HG3 LYS 17 2HG LYS 17 7.086 3.250 -3.256 135 HD2 LYS 17 2HD LYS 17 6.209 5.271 -2.003 136 HD3 LYS 17 1HD LYS 17 7.581 6.220 -2.554 137 HE2 LYS 17 1HE LYS 17 5.491 4.877 -4.415 138 HE3 LYS 17 2HE LYS 17 5.417 6.548 -3.866 139 HZ1 LYS 17 2HZ LYS 17 7.543 6.962 -4.960 140 HZ3 LYS 17 1HZ LYS 17 7.631 5.414 -5.479 141 H VAL 18 H VAL 18 8.787 0.752 0.394 142 HA VAL 18 HA VAL 18 10.828 1.919 2.222 143 HB VAL 18 HB VAL 18 8.425 0.249 2.916 144 HG11 VAL 18 1HG1 VAL 18 10.591 0.806 4.920 145 HG12 VAL 18 2HG1 VAL 18 10.077 -0.783 4.261 146 HG13 VAL 18 3HG1 VAL 18 8.944 0.154 5.242 147 HG21 VAL 18 3HG2 VAL 18 9.264 3.003 3.948 148 HG22 VAL 18 1HG2 VAL 18 7.781 2.109 4.385 149 HG23 VAL 18 2HG2 VAL 18 8.000 2.685 2.726 150 H LYS 19 H LYS 19 9.791 -1.260 1.054 151 HA LYS 19 HA LYS 19 12.163 -2.674 1.934 152 HB2 LYS 19 1HB LYS 19 9.857 -3.608 1.313 153 HB3 LYS 19 2HB LYS 19 10.263 -3.386 -0.385 154 HG2 LYS 19 2HG LYS 19 12.140 -5.056 -0.142 155 HG3 LYS 19 1HG LYS 19 11.840 -5.164 1.596 156 HD2 LYS 19 1HD LYS 19 9.499 -6.031 1.131 157 HD3 LYS 19 2HD LYS 19 9.813 -5.937 -0.605 158 HE2 LYS 19 1HE LYS 19 11.707 -7.615 -0.356 159 HE3 LYS 19 2HE LYS 19 11.405 -7.699 1.387 160 HZ1 LYS 19 2HZ LYS 19 10.318 -9.485 0.249 161 HZ3 LYS 19 1HZ LYS 19 9.189 -8.519 0.931 162 H GLU 20 H GLU 20 11.974 -0.315 -0.497 163 HA GLU 20 HA GLU 20 14.028 -1.452 -2.312 164 HB2 GLU 20 2HB GLU 20 11.938 -0.606 -3.342 165 HB3 GLU 20 1HB GLU 20 12.281 0.954 -2.640 166 HG2 GLU 20 1HG GLU 20 12.860 1.050 -4.969 167 HG3 GLU 20 2HG GLU 20 14.343 1.198 -4.039 168 HE2 GLU 20 HE2 GLU 20 15.748 -0.364 -4.077 169 HN1 NH2 21 2HN NH2 21 13.605 1.854 -1.141 170 HN2 NH2 21 1HN NH2 21 14.332 1.117 0.294 Start of MODEL 7 1 H1 ACE 1 3HA ACE 1 -12.608 -4.483 -0.911 2 H2 ACE 1 1HA ACE 1 -12.344 -4.615 -2.666 3 H3 ACE 1 2HA ACE 1 -14.003 -4.615 -2.020 4 H GLU 1 H GLU 1 -14.401 -2.628 -0.587 5 HA GLU 1 HA GLU 1 -14.446 -0.329 -2.177 6 HB2 GLU 1 1HB GLU 1 -15.084 -0.601 0.820 7 HB3 GLU 1 2HB GLU 1 -15.541 0.733 -0.181 8 HG2 GLU 1 2HG GLU 1 -17.489 -0.407 -0.111 9 HG3 GLU 1 1HG GLU 1 -16.864 -0.719 -1.719 10 HE2 GLU 1 HE2 GLU 1 -17.108 -1.940 1.463 11 H SER 2 H SER 2 -14.159 1.821 -0.383 12 HA SER 2 HA SER 2 -11.613 2.905 -0.973 13 HB2 SER 2 2HB SER 2 -13.716 4.128 -0.203 14 HB3 SER 2 1HB SER 2 -13.204 3.767 1.420 15 HG SER 2 HG SER 2 -11.670 5.134 -0.533 16 H ALA 3 H ALA 3 -12.580 1.540 2.072 17 HA ALA 3 HA ALA 3 -9.810 1.663 3.146 18 HB1 ALA 3 3HB ALA 3 -11.838 1.958 4.673 19 HB2 ALA 3 1HB ALA 3 -10.766 0.660 5.267 20 HB3 ALA 3 2HB ALA 3 -12.267 0.241 4.390 21 H LYS 4 H LYS 4 -10.627 -0.110 1.075 22 HA LYS 4 HA LYS 4 -8.527 -2.132 1.485 23 HB2 LYS 4 1HB LYS 4 -11.379 -2.869 0.485 24 HB3 LYS 4 2HB LYS 4 -10.019 -3.968 0.296 25 HG2 LYS 4 2HG LYS 4 -9.748 -4.111 2.805 26 HG3 LYS 4 1HG LYS 4 -11.156 -3.065 3.008 27 HD2 LYS 4 2HD LYS 4 -12.596 -4.762 1.767 28 HD3 LYS 4 1HD LYS 4 -11.184 -5.788 1.568 29 HE2 LYS 4 1HE LYS 4 -12.417 -6.712 3.405 30 HE3 LYS 4 2HE LYS 4 -10.971 -5.991 4.107 31 HZ1 LYS 4 2HZ LYS 4 -12.305 -4.074 4.749 32 HZ3 LYS 4 1HZ LYS 4 -12.913 -5.452 5.383 33 H HIS 5 H HIS 5 -9.285 0.193 -0.157 34 HA HIS 5 HA HIS 5 -7.683 -0.568 -2.589 35 HB2 HIS 5 2HB HIS 5 -10.100 0.123 -3.131 36 HB3 HIS 5 1HB HIS 5 -9.789 1.701 -2.416 37 HD2 HIS 5 HD2 HIS 5 -7.884 -0.570 -5.055 38 HE1 HIS 5 HE1 HIS 5 -8.022 3.278 -6.631 39 HE2 HIS 5 HE2 HIS 5 -7.179 0.903 -7.148 40 H MET 6 H MET 6 -8.153 1.918 -0.045 41 HA MET 6 HA MET 6 -5.662 3.327 -0.823 42 HB2 MET 6 2HB MET 6 -7.229 3.827 1.795 43 HB3 MET 6 1HB MET 6 -6.065 4.876 1.008 44 HG2 MET 6 1HG MET 6 -8.019 4.683 -0.979 45 HG3 MET 6 2HG MET 6 -9.012 4.512 0.453 46 HE1 MET 6 3HE MET 6 -9.709 6.438 2.051 47 HE2 MET 6 1HE MET 6 -8.699 7.881 2.365 48 HE3 MET 6 2HE MET 6 -8.083 6.254 2.782 49 H PHE 7 H PHE 7 -6.912 1.095 1.689 50 HA PHE 7 HA PHE 7 -4.335 0.794 3.063 51 HB2 PHE 7 1HB PHE 7 -7.036 -0.551 3.071 52 HB3 PHE 7 2HB PHE 7 -5.779 -1.522 3.722 53 HD1 PHE 7 HD1 PHE 7 -7.875 1.477 4.230 54 HD2 PHE 7 HD2 PHE 7 -4.556 -0.745 5.829 55 HE1 PHE 7 HE1 PHE 7 -8.088 2.683 6.333 56 HE2 PHE 7 HE2 PHE 7 -4.764 0.468 7.936 57 HZ PHE 7 HZ PHE 7 -6.536 2.195 8.224 58 H ASP 8 H ASP 8 -6.008 -0.961 0.504 59 HA ASP 8 HA ASP 8 -4.136 -3.108 0.050 60 HB2 ASP 8 2HB ASP 8 -6.375 -2.775 -1.057 61 HB3 ASP 8 1HB ASP 8 -5.666 -1.668 -2.194 62 HD2 ASP 8 HD2 ASP 8 -5.127 -5.671 -2.450 63 H ARG 9 H ARG 9 -4.261 0.117 -1.492 64 HA ARG 9 HA ARG 9 -1.702 -0.032 -2.901 65 HB2 ARG 9 2HB ARG 9 -3.397 2.417 -2.109 66 HB3 ARG 9 1HB ARG 9 -1.856 2.586 -2.936 67 HG2 ARG 9 2HG ARG 9 -2.632 1.276 -4.880 68 HG3 ARG 9 1HG ARG 9 -4.180 0.935 -4.108 69 HD2 ARG 9 2HD ARG 9 -4.815 3.343 -4.134 70 HD3 ARG 9 1HD ARG 9 -3.208 3.801 -4.730 71 HH11 ARG 9 1HH2 ARG 9 -4.785 5.266 -5.599 72 HH12 ARG 9 2HH2 ARG 9 -5.444 5.695 -7.256 73 HH21 ARG 9 1HH1 ARG 9 -5.133 2.483 -8.459 74 HH22 ARG 9 2HH1 ARG 9 -5.627 4.223 -8.765 75 H ILE 10 H ILE 10 -2.503 1.776 0.130 76 HA ILE 10 HA ILE 10 0.096 2.585 0.880 77 HB ILE 10 HB ILE 10 -2.408 1.781 2.330 78 HG12 ILE 10 1HG1 ILE 10 -1.099 4.542 2.026 79 HG13 ILE 10 2HG1 ILE 10 -2.222 3.886 0.861 80 HG21 ILE 10 1HG2 ILE 10 -0.067 2.917 3.883 81 HG22 ILE 10 2HG2 ILE 10 -1.757 2.731 4.467 82 HG23 ILE 10 3HG2 ILE 10 -0.820 1.297 4.054 83 HD11 ILE 10 3HD1 ILE 10 -3.553 5.297 2.192 84 HD12 ILE 10 1HD1 ILE 10 -2.946 4.593 3.729 85 HD13 ILE 10 2HD1 ILE 10 -3.997 3.637 2.654 86 H GLY 11 H GLY 11 -1.392 -0.496 1.531 87 HA2 GLY 11 1HA GLY 11 0.641 -1.815 3.044 88 HA3 GLY 11 2HA GLY 11 -0.511 -2.675 1.975 89 H LYS 12 H LYS 12 0.554 -1.350 -0.400 90 HA LYS 12 HA LYS 12 3.406 -2.245 -0.649 91 HB2 LYS 12 1HB LYS 12 1.213 -3.241 -2.615 92 HB3 LYS 12 2HB LYS 12 2.939 -3.414 -2.885 93 HG2 LYS 12 1HG LYS 12 3.133 -4.874 -0.810 94 HG3 LYS 12 2HG LYS 12 1.395 -4.742 -0.590 95 HD2 LYS 12 1HD LYS 12 1.733 -6.835 -1.626 96 HD3 LYS 12 2HD LYS 12 1.016 -5.809 -2.861 97 HE2 LYS 12 1HE LYS 12 3.329 -5.474 -3.903 98 HE3 LYS 12 2HE LYS 12 4.042 -6.473 -2.628 99 HZ1 LYS 12 2HZ LYS 12 2.018 -7.362 -4.608 100 HZ3 LYS 12 1HZ LYS 12 3.614 -7.713 -4.644 101 H ASP 13 H ASP 13 2.528 0.287 -0.376 102 HA ASP 13 HA ASP 13 3.833 1.510 -2.787 103 HB2 ASP 13 2HB ASP 13 1.256 2.012 -2.428 104 HB3 ASP 13 1HB ASP 13 1.787 2.927 -1.071 105 HD2 ASP 13 HD2 ASP 13 1.821 2.638 -4.410 106 H VAL 14 H VAL 14 3.080 1.987 0.644 107 HA VAL 14 HA VAL 14 5.962 2.855 0.853 108 HB VAL 14 HB VAL 14 5.655 4.258 2.695 109 HG11 VAL 14 1HG1 VAL 14 4.661 6.192 1.490 110 HG12 VAL 14 2HG1 VAL 14 3.838 5.073 0.355 111 HG13 VAL 14 3HG1 VAL 14 5.612 5.152 0.382 112 HG21 VAL 14 3HG2 VAL 14 2.592 3.857 2.365 113 HG22 VAL 14 1HG2 VAL 14 3.562 3.297 3.744 114 HG23 VAL 14 2HG2 VAL 14 3.354 5.046 3.469 115 H TYR 15 H TYR 15 5.169 0.745 0.623 116 HA TYR 15 HA TYR 15 6.683 -0.813 2.723 117 HB2 TYR 15 1HB TYR 15 4.285 -1.493 2.994 118 HB3 TYR 15 2HB TYR 15 4.192 -1.817 1.279 119 HD1 TYR 15 HD1 TYR 15 5.928 -2.897 4.434 120 HD2 TYR 15 HD2 TYR 15 5.043 -3.963 0.366 121 HE1 TYR 15 HE1 TYR 15 6.845 -5.134 4.824 122 HE2 TYR 15 HE2 TYR 15 5.956 -6.199 0.756 123 HH TYR 15 HH TYR 15 6.913 -7.585 2.218 124 H ASP 16 H ASP 16 5.605 -0.411 -0.678 125 HA ASP 16 HA ASP 16 7.801 -2.149 -1.690 126 HB2 ASP 16 2HB ASP 16 5.592 -2.075 -2.936 127 HB3 ASP 16 1HB ASP 16 5.951 -0.402 -3.308 128 HD2 ASP 16 HD2 ASP 16 7.393 0.055 -4.757 129 H LYS 17 H LYS 17 7.130 1.356 -1.315 130 HA LYS 17 HA LYS 17 9.737 2.145 -2.489 131 HB2 LYS 17 1HB LYS 17 7.669 3.747 -0.865 132 HB3 LYS 17 2HB LYS 17 9.169 4.436 -1.456 133 HG2 LYS 17 1HG LYS 17 8.558 4.062 -3.811 134 HG3 LYS 17 2HG LYS 17 7.098 3.188 -3.357 135 HD2 LYS 17 2HD LYS 17 6.159 5.260 -2.255 136 HD3 LYS 17 1HD LYS 17 7.635 6.134 -2.637 137 HE2 LYS 17 2HE LYS 17 5.999 6.800 -4.271 138 HE3 LYS 17 1HE LYS 17 7.195 5.827 -5.123 139 HZ1 LYS 17 2HZ LYS 17 5.668 3.951 -5.018 140 HZ3 LYS 17 1HZ LYS 17 4.980 5.230 -5.769 141 H VAL 18 H VAL 18 8.785 0.733 0.381 142 HA VAL 18 HA VAL 18 10.802 1.968 2.192 143 HB VAL 18 HB VAL 18 8.442 0.252 2.910 144 HG11 VAL 18 1HG1 VAL 18 8.980 0.172 5.234 145 HG12 VAL 18 2HG1 VAL 18 10.613 0.849 4.898 146 HG13 VAL 18 3HG1 VAL 18 10.121 -0.749 4.247 147 HG21 VAL 18 3HG2 VAL 18 9.247 3.021 3.934 148 HG22 VAL 18 1HG2 VAL 18 7.983 2.686 2.717 149 HG23 VAL 18 2HG2 VAL 18 7.778 2.108 4.379 150 H LYS 19 H LYS 19 9.840 -1.245 1.051 151 HA LYS 19 HA LYS 19 12.246 -2.597 1.922 152 HB2 LYS 19 1HB LYS 19 10.019 -3.657 1.267 153 HB3 LYS 19 2HB LYS 19 10.366 -3.302 -0.413 154 HG2 LYS 19 2HG LYS 19 10.778 -5.629 -0.000 155 HG3 LYS 19 1HG LYS 19 12.326 -4.888 -0.352 156 HD2 LYS 19 1HD LYS 19 12.872 -4.836 2.114 157 HD3 LYS 19 2HD LYS 19 11.304 -5.523 2.508 158 HE2 LYS 19 1HE LYS 19 13.461 -6.941 0.787 159 HE3 LYS 19 2HE LYS 19 13.267 -7.160 2.524 160 HZ1 LYS 19 2HZ LYS 19 11.021 -7.985 2.131 161 HZ3 LYS 19 1HZ LYS 19 11.181 -7.790 0.516 162 H GLU 20 H GLU 20 12.001 -0.243 -0.516 163 HA GLU 20 HA GLU 20 14.131 -1.303 -2.285 164 HB2 GLU 20 1HB GLU 20 12.018 -0.553 -3.358 165 HB3 GLU 20 2HB GLU 20 12.302 1.037 -2.688 166 HG2 GLU 20 1HG GLU 20 14.393 1.296 -4.070 167 HG3 GLU 20 2HG GLU 20 14.185 -0.338 -4.701 168 HE2 GLU 20 HE2 GLU 20 12.963 2.803 -4.569 169 HN1 NH2 21 2HN NH2 21 13.509 1.982 -1.148 170 HN2 NH2 21 1HN NH2 21 14.276 1.309 0.299 Start of MODEL 8 1 H1 ACE 1 3HA ACE 1 -12.465 -4.525 -1.197 2 H2 ACE 1 1HA ACE 1 -14.033 -4.692 -2.038 3 H3 ACE 1 2HA ACE 1 -12.522 -4.593 -2.974 4 H GLU 1 H GLU 1 -14.359 -2.781 -0.560 5 HA GLU 1 HA GLU 1 -14.668 -0.426 -2.022 6 HB2 GLU 1 2HB GLU 1 -14.939 -0.799 1.013 7 HB3 GLU 1 1HB GLU 1 -15.596 0.512 0.081 8 HG2 GLU 1 1HG GLU 1 -17.452 -0.741 0.357 9 HG3 GLU 1 2HG GLU 1 -16.986 -1.040 -1.307 10 HE2 GLU 1 HE2 GLU 1 -16.839 -3.966 1.538 11 H SER 2 H SER 2 -14.311 1.680 -0.299 12 HA SER 2 HA SER 2 -11.861 2.870 -1.073 13 HB2 SER 2 1HB SER 2 -13.954 4.035 -0.221 14 HB3 SER 2 2HB SER 2 -13.357 3.719 1.386 15 HG SER 2 HG SER 2 -11.431 4.820 0.824 16 H ALA 3 H ALA 3 -12.596 1.601 2.086 17 HA ALA 3 HA ALA 3 -9.736 1.802 2.970 18 HB1 ALA 3 3HB ALA 3 -11.645 2.201 4.612 19 HB2 ALA 3 1HB ALA 3 -10.556 0.910 5.189 20 HB3 ALA 3 2HB ALA 3 -12.124 0.482 4.446 21 H LYS 4 H LYS 4 -10.680 -0.012 1.015 22 HA LYS 4 HA LYS 4 -8.656 -2.119 1.409 23 HB2 LYS 4 2HB LYS 4 -11.505 -2.705 0.328 24 HB3 LYS 4 1HB LYS 4 -10.196 -3.866 0.181 25 HG2 LYS 4 2HG LYS 4 -10.019 -4.026 2.693 26 HG3 LYS 4 1HG LYS 4 -11.366 -2.897 2.858 27 HD2 LYS 4 2HD LYS 4 -12.868 -4.480 1.580 28 HD3 LYS 4 1HD LYS 4 -11.527 -5.621 1.416 29 HE2 LYS 4 2HE LYS 4 -11.392 -5.830 3.949 30 HE3 LYS 4 1HE LYS 4 -12.735 -4.688 4.114 31 HZ1 LYS 4 2HZ LYS 4 -13.510 -6.936 4.227 32 HZ3 LYS 4 1HZ LYS 4 -14.141 -6.220 2.900 33 H HIS 5 H HIS 5 -9.386 0.256 -0.267 34 HA HIS 5 HA HIS 5 -7.660 -0.456 -2.621 35 HB2 HIS 5 2HB HIS 5 -10.010 0.300 -3.289 36 HB3 HIS 5 1HB HIS 5 -9.781 1.806 -2.411 37 HD2 HIS 5 HD2 HIS 5 -7.941 -0.185 -5.300 38 HE1 HIS 5 HE1 HIS 5 -7.314 3.861 -6.035 39 HE2 HIS 5 HE2 HIS 5 -6.810 1.526 -6.985 40 H MET 6 H MET 6 -8.128 1.825 0.061 41 HA MET 6 HA MET 6 -5.663 3.339 -0.605 42 HB2 MET 6 1HB MET 6 -6.065 4.667 1.458 43 HB3 MET 6 2HB MET 6 -7.430 4.796 0.353 44 HG2 MET 6 1HG MET 6 -8.898 3.708 1.811 45 HG3 MET 6 2HG MET 6 -7.629 2.820 2.662 46 HE1 MET 6 3HE MET 6 -9.233 5.320 5.352 47 HE2 MET 6 1HE MET 6 -9.039 3.608 4.872 48 HE3 MET 6 2HE MET 6 -10.122 4.683 3.937 49 H PHE 7 H PHE 7 -6.913 1.007 1.787 50 HA PHE 7 HA PHE 7 -4.337 0.606 3.110 51 HB2 PHE 7 1HB PHE 7 -7.076 -0.647 3.054 52 HB3 PHE 7 2HB PHE 7 -5.852 -1.732 3.603 53 HD1 PHE 7 HD2 PHE 7 -4.489 -1.124 5.698 54 HD2 PHE 7 HD1 PHE 7 -7.841 1.255 4.424 55 HE1 PHE 7 HE2 PHE 7 -4.563 -0.051 7.886 56 HE2 PHE 7 HE1 PHE 7 -7.916 2.325 6.607 57 HZ PHE 7 HZ PHE 7 -6.281 1.687 8.379 58 H ASP 8 H ASP 8 -5.987 -1.024 0.465 59 HA ASP 8 HA ASP 8 -4.108 -3.133 -0.088 60 HB2 ASP 8 1HB ASP 8 -6.356 -2.740 -1.176 61 HB3 ASP 8 2HB ASP 8 -5.644 -1.591 -2.268 62 HD2 ASP 8 HD2 ASP 8 -4.158 -3.961 -4.305 63 H ARG 9 H ARG 9 -4.224 0.164 -1.508 64 HA ARG 9 HA ARG 9 -1.610 -0.093 -2.818 65 HB2 ARG 9 1HB ARG 9 -1.557 2.193 -3.486 66 HB3 ARG 9 2HB ARG 9 -3.086 1.428 -3.869 67 HG2 ARG 9 2HG ARG 9 -3.954 2.586 -1.641 68 HG3 ARG 9 1HG ARG 9 -2.505 3.570 -1.740 69 HD2 ARG 9 1HD ARG 9 -3.202 4.370 -4.046 70 HD3 ARG 9 2HD ARG 9 -4.627 3.314 -3.989 71 HH11 ARG 9 1HH2 ARG 9 -5.136 5.273 -5.155 72 HH12 ARG 9 2HH2 ARG 9 -6.267 6.701 -4.931 73 HH21 ARG 9 2HH1 ARG 9 -5.985 6.673 -1.498 74 HH22 ARG 9 1HH1 ARG 9 -6.713 7.439 -2.998 75 H ILE 10 H ILE 10 -2.496 1.708 0.219 76 HA ILE 10 HA ILE 10 0.086 2.524 1.000 77 HB ILE 10 HB ILE 10 -2.411 1.645 2.421 78 HG12 ILE 10 2HG1 ILE 10 -1.127 4.426 2.210 79 HG13 ILE 10 1HG1 ILE 10 -2.247 3.796 1.026 80 HG21 ILE 10 1HG2 ILE 10 -0.827 1.120 4.137 81 HG22 ILE 10 2HG2 ILE 10 -1.783 2.528 4.591 82 HG23 ILE 10 3HG2 ILE 10 -0.092 2.754 4.025 83 HD11 ILE 10 3HD1 ILE 10 -2.960 4.425 3.914 84 HD12 ILE 10 1HD1 ILE 10 -3.606 5.136 2.394 85 HD13 ILE 10 2HD1 ILE 10 -4.004 3.460 2.842 86 H GLY 11 H GLY 11 -1.370 -0.598 1.566 87 HA2 GLY 11 2HA GLY 11 0.691 -1.923 3.042 88 HA3 GLY 11 1HA GLY 11 -0.460 -2.774 1.967 89 H LYS 12 H LYS 12 0.617 -1.352 -0.347 90 HA LYS 12 HA LYS 12 3.472 -2.197 -0.622 91 HB2 LYS 12 1HB LYS 12 1.845 -4.147 -1.357 92 HB3 LYS 12 2HB LYS 12 1.396 -3.136 -2.724 93 HG2 LYS 12 1HG LYS 12 3.824 -3.191 -3.516 94 HG3 LYS 12 2HG LYS 12 4.265 -4.088 -2.073 95 HD2 LYS 12 1HD LYS 12 4.144 -5.677 -3.836 96 HD3 LYS 12 2HD LYS 12 2.763 -5.999 -2.796 97 HE2 LYS 12 2HE LYS 12 1.248 -4.768 -4.450 98 HE3 LYS 12 1HE LYS 12 2.653 -4.420 -5.469 99 HZ1 LYS 12 2HZ LYS 12 2.981 -6.787 -5.759 100 HZ3 LYS 12 1HZ LYS 12 1.486 -6.343 -6.247 101 H ASP 13 H ASP 13 2.533 0.323 -0.340 102 HA ASP 13 HA ASP 13 3.886 1.610 -2.684 103 HB2 ASP 13 2HB ASP 13 1.271 2.074 -2.348 104 HB3 ASP 13 1HB ASP 13 1.796 2.985 -0.989 105 HD2 ASP 13 HD2 ASP 13 1.868 2.688 -4.331 106 H VAL 14 H VAL 14 3.047 1.992 0.744 107 HA VAL 14 HA VAL 14 5.902 2.920 1.038 108 HB VAL 14 HB VAL 14 5.516 4.280 2.905 109 HG11 VAL 14 3HG2 VAL 14 4.498 6.215 1.728 110 HG12 VAL 14 1HG2 VAL 14 3.722 5.104 0.552 111 HG13 VAL 14 2HG2 VAL 14 5.494 5.225 0.612 112 HG21 VAL 14 1HG1 VAL 14 3.434 3.233 3.888 113 HG22 VAL 14 2HG1 VAL 14 2.472 3.809 2.510 114 HG23 VAL 14 3HG1 VAL 14 3.187 4.983 3.659 115 H TYR 15 H TYR 15 5.116 0.791 0.748 116 HA TYR 15 HA TYR 15 6.600 -0.781 2.845 117 HB2 TYR 15 1HB TYR 15 4.233 -1.540 3.080 118 HB3 TYR 15 2HB TYR 15 4.163 -1.828 1.358 119 HD1 TYR 15 HD1 TYR 15 5.934 -2.929 4.498 120 HD2 TYR 15 HD2 TYR 15 5.049 -3.938 0.412 121 HE1 TYR 15 HE1 TYR 15 6.974 -5.125 4.813 122 HE2 TYR 15 HE2 TYR 15 6.095 -6.128 0.730 123 HH TYR 15 HH TYR 15 7.155 -7.489 2.137 124 H ASP 16 H ASP 16 5.646 -0.332 -0.562 125 HA ASP 16 HA ASP 16 7.989 -1.977 -1.431 126 HB2 ASP 16 1HB ASP 16 5.771 -2.082 -2.758 127 HB3 ASP 16 2HB ASP 16 6.119 -0.435 -3.234 128 HD2 ASP 16 HD2 ASP 16 8.414 -1.276 -5.674 129 H LYS 17 H LYS 17 7.142 1.474 -1.103 130 HA LYS 17 HA LYS 17 9.662 2.332 -2.342 131 HB2 LYS 17 2HB LYS 17 7.581 3.775 -2.158 132 HB3 LYS 17 1HB LYS 17 7.810 3.874 -0.415 133 HG2 LYS 17 1HG LYS 17 10.022 5.059 -0.800 134 HG3 LYS 17 2HG LYS 17 9.802 4.903 -2.544 135 HD2 LYS 17 2HD LYS 17 7.678 6.267 -2.395 136 HD3 LYS 17 1HD LYS 17 7.880 6.438 -0.659 137 HE2 LYS 17 2HE LYS 17 9.894 7.484 -2.774 138 HE3 LYS 17 1HE LYS 17 8.609 8.449 -2.052 139 HZ1 LYS 17 2HZ LYS 17 9.609 8.080 0.127 140 HZ3 LYS 17 1HZ LYS 17 10.810 7.182 -0.524 141 H VAL 18 H VAL 18 8.887 0.937 0.810 142 HA VAL 18 HA VAL 18 11.272 2.082 2.113 143 HB VAL 18 HB VAL 18 10.656 1.324 4.107 144 HG11 VAL 18 3HG2 VAL 18 7.934 2.095 2.941 145 HG12 VAL 18 1HG2 VAL 18 8.362 2.198 4.661 146 HG13 VAL 18 2HG2 VAL 18 9.184 3.240 3.472 147 HG21 VAL 18 1HG1 VAL 18 8.712 -0.157 4.803 148 HG22 VAL 18 2HG1 VAL 18 8.652 -0.658 3.091 149 HG23 VAL 18 3HG1 VAL 18 10.107 -0.945 4.047 150 H LYS 19 H LYS 19 9.958 -1.051 1.397 151 HA LYS 19 HA LYS 19 12.332 -2.611 1.851 152 HB2 LYS 19 1HB LYS 19 9.944 -3.434 1.541 153 HB3 LYS 19 2HB LYS 19 10.111 -3.224 -0.199 154 HG2 LYS 19 2HG LYS 19 11.918 -4.985 -0.227 155 HG3 LYS 19 1HG LYS 19 11.858 -5.095 1.536 156 HD2 LYS 19 1HD LYS 19 9.433 -5.831 1.404 157 HD3 LYS 19 2HD LYS 19 9.500 -5.732 -0.358 158 HE2 LYS 19 1HE LYS 19 11.312 -7.516 -0.391 159 HE3 LYS 19 2HE LYS 19 11.257 -7.605 1.376 160 HZ1 LYS 19 2HZ LYS 19 9.919 -9.309 0.330 161 HZ3 LYS 19 1HZ LYS 19 9.005 -8.208 -0.461 162 H GLU 20 H GLU 20 11.938 -0.304 -0.622 163 HA GLU 20 HA GLU 20 13.813 -1.525 -2.572 164 HB2 GLU 20 1HB GLU 20 11.647 -0.709 -3.402 165 HB3 GLU 20 2HB GLU 20 12.064 0.902 -2.863 166 HG2 GLU 20 1HG GLU 20 13.639 -0.738 -4.935 167 HG3 GLU 20 2HG GLU 20 12.291 0.320 -5.349 168 HE2 GLU 20 HE2 GLU 20 12.449 2.463 -4.739 169 HN1 NH2 21 2HN NH2 21 14.364 1.137 -0.095 170 HN2 NH2 21 1HN NH2 21 13.533 1.827 -1.497 Start of MODEL 9 1 H1 ACE 1 3HA ACE 1 -12.711 -4.657 -3.403 2 H2 ACE 1 1HA ACE 1 -13.507 -4.853 -1.824 3 H3 ACE 1 2HA ACE 1 -11.755 -4.507 -1.909 4 H GLU 1 H GLU 1 -14.127 -3.012 -0.735 5 HA GLU 1 HA GLU 1 -14.612 -0.618 -2.074 6 HB2 GLU 1 2HB GLU 1 -14.755 -1.087 0.951 7 HB3 GLU 1 1HB GLU 1 -15.528 0.189 0.067 8 HG2 GLU 1 1HG GLU 1 -17.289 -1.181 0.380 9 HG3 GLU 1 2HG GLU 1 -16.859 -1.426 -1.303 10 HE2 GLU 1 HE2 GLU 1 -16.480 -2.640 1.872 11 H SER 2 H SER 2 -14.328 1.453 -0.371 12 HA SER 2 HA SER 2 -11.923 2.751 -1.134 13 HB2 SER 2 2HB SER 2 -14.066 3.841 -0.324 14 HB3 SER 2 1HB SER 2 -13.489 3.555 1.296 15 HG SER 2 HG SER 2 -12.909 5.602 0.511 16 H ALA 3 H ALA 3 -12.641 1.505 2.036 17 HA ALA 3 HA ALA 3 -9.790 1.800 2.931 18 HB1 ALA 3 3HB ALA 3 -12.161 0.471 4.423 19 HB2 ALA 3 1HB ALA 3 -10.604 0.942 5.164 20 HB3 ALA 3 2HB ALA 3 -11.711 2.202 4.550 21 H LYS 4 H LYS 4 -10.662 -0.058 1.002 22 HA LYS 4 HA LYS 4 -8.602 -2.107 1.452 23 HB2 LYS 4 2HB LYS 4 -11.041 -3.026 1.941 24 HB3 LYS 4 1HB LYS 4 -11.331 -2.888 0.212 25 HG2 LYS 4 2HG LYS 4 -9.541 -4.606 -0.230 26 HG3 LYS 4 1HG LYS 4 -9.122 -4.644 1.483 27 HD2 LYS 4 1HD LYS 4 -11.403 -5.503 2.055 28 HD3 LYS 4 2HD LYS 4 -11.911 -5.418 0.378 29 HE2 LYS 4 1HE LYS 4 -9.604 -7.212 1.417 30 HE3 LYS 4 2HE LYS 4 -11.272 -7.743 1.219 31 HZ1 LYS 4 2HZ LYS 4 -9.565 -6.737 -0.986 32 HZ3 LYS 4 1HZ LYS 4 -11.114 -7.234 -1.147 33 H HIS 5 H HIS 5 -9.368 0.209 -0.269 34 HA HIS 5 HA HIS 5 -7.620 -0.495 -2.605 35 HB2 HIS 5 2HB HIS 5 -10.030 0.198 -3.214 36 HB3 HIS 5 1HB HIS 5 -9.746 1.764 -2.461 37 HD2 HIS 5 HD2 HIS 5 -7.669 -0.433 -5.031 38 HE1 HIS 5 HE1 HIS 5 -7.921 3.400 -6.629 39 HE2 HIS 5 HE2 HIS 5 -6.951 1.065 -7.102 40 H MET 6 H MET 6 -8.149 1.808 0.043 41 HA MET 6 HA MET 6 -5.710 3.372 -0.629 42 HB2 MET 6 2HB MET 6 -6.169 4.721 1.416 43 HB3 MET 6 1HB MET 6 -7.520 4.810 0.290 44 HG2 MET 6 2HG MET 6 -8.987 3.703 1.738 45 HG3 MET 6 1HG MET 6 -7.709 2.868 2.629 46 HE1 MET 6 3HE MET 6 -9.193 3.668 4.790 47 HE2 MET 6 1HE MET 6 -10.279 4.701 3.811 48 HE3 MET 6 2HE MET 6 -9.434 5.385 5.231 49 H PHE 7 H PHE 7 -6.961 1.066 1.797 50 HA PHE 7 HA PHE 7 -4.399 0.704 3.158 51 HB2 PHE 7 1HB PHE 7 -7.108 -0.606 3.091 52 HB3 PHE 7 2HB PHE 7 -5.861 -1.644 3.689 53 HD1 PHE 7 HD2 PHE 7 -4.556 -0.951 5.787 54 HD2 PHE 7 HD1 PHE 7 -7.942 1.314 4.398 55 HE1 PHE 7 HE2 PHE 7 -4.695 0.171 7.946 56 HE2 PHE 7 HE1 PHE 7 -8.082 2.432 6.554 57 HZ PHE 7 HZ PHE 7 -6.463 1.877 8.368 58 H ASP 8 H ASP 8 -5.998 -1.011 0.525 59 HA ASP 8 HA ASP 8 -4.062 -3.079 0.020 60 HB2 ASP 8 2HB ASP 8 -6.290 -2.772 -1.119 61 HB3 ASP 8 1HB ASP 8 -5.604 -1.596 -2.196 62 HD2 ASP 8 HD2 ASP 8 -4.220 -2.222 -3.665 63 H ARG 9 H ARG 9 -4.248 0.200 -1.405 64 HA ARG 9 HA ARG 9 -1.668 0.152 -2.787 65 HB2 ARG 9 2HB ARG 9 -3.435 2.533 -1.946 66 HB3 ARG 9 1HB ARG 9 -1.877 2.773 -2.722 67 HG2 ARG 9 1HG ARG 9 -2.565 1.511 -4.733 68 HG3 ARG 9 2HG ARG 9 -4.129 1.116 -4.020 69 HD2 ARG 9 1HD ARG 9 -4.809 3.511 -3.986 70 HD3 ARG 9 2HD ARG 9 -3.191 4.021 -4.506 71 HH11 ARG 9 1HH2 ARG 9 -4.779 5.485 -5.370 72 HH12 ARG 9 2HH2 ARG 9 -5.391 5.965 -7.032 73 HH21 ARG 9 2HH1 ARG 9 -4.955 2.813 -8.349 74 HH22 ARG 9 1HH1 ARG 9 -5.483 4.552 -8.603 75 H ILE 10 H ILE 10 -2.541 1.821 0.301 76 HA ILE 10 HA ILE 10 0.033 2.651 1.109 77 HB ILE 10 HB ILE 10 -2.474 1.747 2.495 78 HG12 ILE 10 2HG1 ILE 10 -1.208 4.538 2.318 79 HG13 ILE 10 1HG1 ILE 10 -2.304 3.908 1.112 80 HG21 ILE 10 1HG2 ILE 10 -0.897 1.224 4.221 81 HG22 ILE 10 2HG2 ILE 10 -1.870 2.620 4.676 82 HG23 ILE 10 3HG2 ILE 10 -0.176 2.865 4.126 83 HD11 ILE 10 3HD1 ILE 10 -4.097 3.561 2.875 84 HD12 ILE 10 1HD1 ILE 10 -3.075 4.495 3.996 85 HD13 ILE 10 2HD1 ILE 10 -3.678 5.245 2.479 86 H GLY 11 H GLY 11 -1.406 -0.483 1.640 87 HA2 GLY 11 1HA GLY 11 0.669 -1.810 3.097 88 HA3 GLY 11 2HA GLY 11 -0.493 -2.650 2.022 89 H LYS 12 H LYS 12 0.585 -1.186 -0.288 90 HA LYS 12 HA LYS 12 3.417 -2.096 -0.592 91 HB2 LYS 12 2HB LYS 12 3.033 -3.333 -2.712 92 HB3 LYS 12 1HB LYS 12 2.136 -4.060 -1.397 93 HG2 LYS 12 2HG LYS 12 0.020 -2.908 -2.208 94 HG3 LYS 12 1HG LYS 12 0.916 -2.210 -3.555 95 HD2 LYS 12 2HD LYS 12 1.436 -4.520 -4.418 96 HD3 LYS 12 1HD LYS 12 0.608 -5.240 -3.032 97 HE2 LYS 12 1HE LYS 12 -1.571 -4.140 -3.753 98 HE3 LYS 12 2HE LYS 12 -0.748 -3.425 -5.147 99 HZ1 LYS 12 2HZ LYS 12 -1.894 -5.466 -5.702 100 HZ3 LYS 12 1HZ LYS 12 -1.042 -6.328 -4.604 101 H ASP 13 H ASP 13 2.516 0.453 -0.226 102 HA ASP 13 HA ASP 13 3.870 1.766 -2.565 103 HB2 ASP 13 1HB ASP 13 1.284 2.289 -2.196 104 HB3 ASP 13 2HB ASP 13 1.834 3.138 -0.806 105 HD2 ASP 13 HD2 ASP 13 1.975 2.953 -4.167 106 H VAL 14 H VAL 14 3.091 2.112 0.882 107 HA VAL 14 HA VAL 14 5.988 2.927 1.138 108 HB VAL 14 HB VAL 14 5.693 4.249 3.045 109 HG11 VAL 14 1HG1 VAL 14 3.888 5.191 0.746 110 HG12 VAL 14 2HG1 VAL 14 4.714 6.248 1.938 111 HG13 VAL 14 3HG1 VAL 14 5.663 5.256 0.785 112 HG21 VAL 14 3HG2 VAL 14 3.594 3.253 4.047 113 HG22 VAL 14 1HG2 VAL 14 2.626 3.899 2.704 114 HG23 VAL 14 2HG2 VAL 14 3.407 5.017 3.867 115 H TYR 15 H TYR 15 5.143 0.832 0.817 116 HA TYR 15 HA TYR 15 6.624 -0.808 2.857 117 HB2 TYR 15 1HB TYR 15 4.237 -1.512 3.119 118 HB3 TYR 15 2HB TYR 15 4.143 -1.791 1.396 119 HD1 TYR 15 HD1 TYR 15 5.928 -2.939 4.513 120 HD2 TYR 15 HD2 TYR 15 4.972 -3.918 0.435 121 HE1 TYR 15 HE1 TYR 15 6.918 -5.161 4.813 122 HE2 TYR 15 HE2 TYR 15 5.969 -6.134 0.739 123 HH TYR 15 HH TYR 15 7.414 -7.113 3.853 124 H ASP 16 H ASP 16 5.632 -0.289 -0.525 125 HA ASP 16 HA ASP 16 7.915 -1.989 -1.446 126 HB2 ASP 16 2HB ASP 16 5.667 -2.051 -2.728 127 HB3 ASP 16 1HB ASP 16 6.037 -0.408 -3.206 128 HD2 ASP 16 HD2 ASP 16 7.513 -0.046 -4.643 129 H LYS 17 H LYS 17 7.149 1.474 -1.056 130 HA LYS 17 HA LYS 17 9.666 2.290 -2.359 131 HB2 LYS 17 1HB LYS 17 7.760 3.822 -0.486 132 HB3 LYS 17 2HB LYS 17 9.212 4.540 -1.158 133 HG2 LYS 17 1HG LYS 17 8.421 4.328 -3.467 134 HG3 LYS 17 2HG LYS 17 7.023 3.377 -2.979 135 HD2 LYS 17 1HD LYS 17 6.149 5.341 -1.629 136 HD3 LYS 17 2HD LYS 17 7.527 6.309 -2.167 137 HE2 LYS 17 2HE LYS 17 6.775 6.012 -4.587 138 HE3 LYS 17 1HE LYS 17 5.398 5.045 -4.035 139 HZ1 LYS 17 2HZ LYS 17 5.921 7.880 -3.331 140 HZ3 LYS 17 1HZ LYS 17 4.812 7.347 -4.408 141 H VAL 18 H VAL 18 8.915 0.884 0.788 142 HA VAL 18 HA VAL 18 11.340 1.989 2.050 143 HB VAL 18 HB VAL 18 10.733 1.244 4.056 144 HG11 VAL 18 1HG1 VAL 18 8.453 2.146 4.638 145 HG12 VAL 18 2HG1 VAL 18 9.282 3.184 3.450 146 HG13 VAL 18 3HG1 VAL 18 8.013 2.063 2.920 147 HG21 VAL 18 3HG2 VAL 18 8.766 -0.209 4.762 148 HG22 VAL 18 1HG2 VAL 18 8.686 -0.700 3.049 149 HG23 VAL 18 2HG2 VAL 18 10.143 -1.017 3.994 150 H LYS 19 H LYS 19 9.953 -1.122 1.360 151 HA LYS 19 HA LYS 19 12.312 -2.721 1.769 152 HB2 LYS 19 1HB LYS 19 9.901 -3.501 1.523 153 HB3 LYS 19 2HB LYS 19 10.030 -3.304 -0.222 154 HG2 LYS 19 2HG LYS 19 11.802 -5.098 -0.282 155 HG3 LYS 19 1HG LYS 19 11.782 -5.198 1.482 156 HD2 LYS 19 1HD LYS 19 9.342 -5.889 1.411 157 HD3 LYS 19 2HD LYS 19 9.368 -5.799 -0.353 158 HE2 LYS 19 1HE LYS 19 11.144 -7.617 -0.421 159 HE3 LYS 19 2HE LYS 19 11.130 -7.698 1.348 160 HZ1 LYS 19 2HZ LYS 19 9.735 -9.380 0.341 161 HZ3 LYS 19 1HZ LYS 19 8.825 -8.265 -0.433 162 H GLU 20 H GLU 20 11.909 -0.417 -0.688 163 HA GLU 20 HA GLU 20 13.707 -1.690 -2.682 164 HB2 GLU 20 1HB GLU 20 11.561 -0.848 -3.515 165 HB3 GLU 20 2HB GLU 20 11.978 0.749 -2.932 166 HG2 GLU 20 2HG GLU 20 13.904 0.870 -4.564 167 HG3 GLU 20 1HG GLU 20 13.547 -0.770 -5.110 168 HE2 GLU 20 HE2 GLU 20 11.324 2.403 -6.283 169 HN1 NH2 21 2HN NH2 21 13.500 1.679 -1.649 170 HN2 NH2 21 1HN NH2 21 14.369 1.001 -0.264 Start of MODEL 10 1 H1 ACE 1 3HA ACE 1 -12.968 -4.612 -0.594 2 H2 ACE 1 1HA ACE 1 -12.543 -4.887 -2.300 3 H3 ACE 1 2HA ACE 1 -14.255 -4.741 -1.828 4 H GLU 1 H GLU 1 -14.567 -2.642 -0.497 5 HA GLU 1 HA GLU 1 -14.438 -0.470 -2.264 6 HB2 GLU 1 1HB GLU 1 -15.276 -0.563 0.694 7 HB3 GLU 1 2HB GLU 1 -15.604 0.755 -0.384 8 HG2 GLU 1 1HG GLU 1 -17.602 -0.312 -0.407 9 HG3 GLU 1 2HG GLU 1 -16.886 -0.708 -1.956 10 HE2 GLU 1 HE2 GLU 1 -17.385 -1.797 1.242 11 H SER 2 H SER 2 -14.183 1.754 -0.515 12 HA SER 2 HA SER 2 -11.637 2.850 -1.041 13 HB2 SER 2 1HB SER 2 -13.757 4.038 -0.261 14 HB3 SER 2 2HB SER 2 -13.253 3.645 1.358 15 HG SER 2 HG SER 2 -11.716 5.065 -0.555 16 H ALA 3 H ALA 3 -12.626 1.391 1.952 17 HA ALA 3 HA ALA 3 -9.880 1.521 3.084 18 HB1 ALA 3 3HB ALA 3 -11.941 1.730 4.572 19 HB2 ALA 3 1HB ALA 3 -10.860 0.430 5.146 20 HB3 ALA 3 2HB ALA 3 -12.335 0.016 4.225 21 H LYS 4 H LYS 4 -10.585 -0.164 0.930 22 HA LYS 4 HA LYS 4 -8.450 -2.136 1.290 23 HB2 LYS 4 2HB LYS 4 -10.822 -3.248 1.779 24 HB3 LYS 4 1HB LYS 4 -11.137 -3.051 0.070 25 HG2 LYS 4 1HG LYS 4 -10.500 -5.373 0.585 26 HG3 LYS 4 2HG LYS 4 -9.332 -4.666 -0.501 27 HD2 LYS 4 2HD LYS 4 -8.160 -6.019 1.117 28 HD3 LYS 4 1HD LYS 4 -7.702 -4.344 1.380 29 HE2 LYS 4 1HE LYS 4 -9.300 -4.220 3.365 30 HE3 LYS 4 2HE LYS 4 -9.792 -5.895 3.072 31 HZ1 LYS 4 2HZ LYS 4 -8.099 -5.713 4.771 32 HZ3 LYS 4 1HZ LYS 4 -7.052 -4.978 3.752 33 H HIS 5 H HIS 5 -9.281 0.194 -0.261 34 HA HIS 5 HA HIS 5 -7.631 -0.368 -2.717 35 HB2 HIS 5 1HB HIS 5 -9.843 1.777 -2.328 36 HB3 HIS 5 2HB HIS 5 -8.717 1.828 -3.668 37 HD2 HIS 5 HD2 HIS 5 -8.787 -1.405 -4.442 38 HE1 HIS 5 HE1 HIS 5 -12.673 -0.439 -5.570 39 HE2 HIS 5 HE2 HIS 5 -10.826 -2.191 -5.943 40 H MET 6 H MET 6 -8.169 1.979 -0.050 41 HA MET 6 HA MET 6 -5.667 3.427 -0.705 42 HB2 MET 6 2HB MET 6 -7.282 3.778 1.910 43 HB3 MET 6 1HB MET 6 -6.121 4.880 1.194 44 HG2 MET 6 1HG MET 6 -8.024 4.791 -0.830 45 HG3 MET 6 2HG MET 6 -9.054 4.481 0.551 46 HE1 MET 6 3HE MET 6 -9.863 6.258 2.263 47 HE2 MET 6 1HE MET 6 -8.910 7.700 2.722 48 HE3 MET 6 2HE MET 6 -8.257 6.065 3.035 49 H PHE 7 H PHE 7 -6.941 1.100 1.706 50 HA PHE 7 HA PHE 7 -4.377 0.726 3.073 51 HB2 PHE 7 1HB PHE 7 -7.067 -0.648 2.981 52 HB3 PHE 7 2HB PHE 7 -5.802 -1.607 3.639 53 HD1 PHE 7 HD1 PHE 7 -7.978 1.327 4.173 54 HD2 PHE 7 HD2 PHE 7 -4.642 -0.856 5.790 55 HE1 PHE 7 HE1 PHE 7 -8.262 2.478 6.299 56 HE2 PHE 7 HE2 PHE 7 -4.921 0.303 7.920 57 HZ PHE 7 HZ PHE 7 -6.738 1.982 8.211 58 H ASP 8 H ASP 8 -6.007 -0.906 0.402 59 HA ASP 8 HA ASP 8 -4.119 -3.030 -0.111 60 HB2 ASP 8 1HB ASP 8 -6.335 -2.662 -1.235 61 HB3 ASP 8 2HB ASP 8 -5.622 -1.500 -2.317 62 HD2 ASP 8 HD2 ASP 8 -4.222 -2.167 -3.768 63 H ARG 9 H ARG 9 -4.231 0.260 -1.514 64 HA ARG 9 HA ARG 9 -1.650 0.185 -2.886 65 HB2 ARG 9 1HB ARG 9 -3.326 2.606 -1.973 66 HB3 ARG 9 2HB ARG 9 -1.806 2.793 -2.833 67 HG2 ARG 9 2HG ARG 9 -2.651 1.619 -4.826 68 HG3 ARG 9 1HG ARG 9 -4.152 1.185 -4.012 69 HD2 ARG 9 1HD ARG 9 -4.759 3.638 -3.785 70 HD3 ARG 9 2HD ARG 9 -3.257 4.083 -4.617 71 HH11 ARG 9 1HH2 ARG 9 -5.055 5.545 -5.147 72 HH12 ARG 9 2HH2 ARG 9 -6.022 5.987 -6.642 73 HH21 ARG 9 1HH1 ARG 9 -5.803 2.825 -7.992 74 HH22 ARG 9 2HH1 ARG 9 -6.416 4.548 -8.143 75 H ILE 10 H ILE 10 -2.505 1.844 0.214 76 HA ILE 10 HA ILE 10 0.082 2.617 1.041 77 HB ILE 10 HB ILE 10 -2.446 1.749 2.414 78 HG12 ILE 10 2HG1 ILE 10 -1.135 4.520 2.258 79 HG13 ILE 10 1HG1 ILE 10 -2.237 3.916 1.044 80 HG21 ILE 10 1HG2 ILE 10 -0.883 1.188 4.138 81 HG22 ILE 10 2HG2 ILE 10 -0.128 2.813 4.051 82 HG23 ILE 10 3HG2 ILE 10 -1.826 2.602 4.603 83 HD11 ILE 10 3HD1 ILE 10 -3.592 5.267 2.419 84 HD12 ILE 10 1HD1 ILE 10 -4.043 3.586 2.791 85 HD13 ILE 10 2HD1 ILE 10 -3.011 4.489 3.930 86 H GLY 11 H GLY 11 -1.419 -0.491 1.526 87 HA2 GLY 11 2HA GLY 11 0.594 -1.882 3.002 88 HA3 GLY 11 1HA GLY 11 -0.548 -2.688 1.879 89 H LYS 12 H LYS 12 0.571 -1.232 -0.401 90 HA LYS 12 HA LYS 12 3.420 -2.102 -0.628 91 HB2 LYS 12 1HB LYS 12 1.844 -4.050 -1.413 92 HB3 LYS 12 2HB LYS 12 1.389 -3.035 -2.776 93 HG2 LYS 12 1HG LYS 12 3.792 -3.014 -3.553 94 HG3 LYS 12 2HG LYS 12 4.283 -3.906 -2.111 95 HD2 LYS 12 2HD LYS 12 2.843 -5.872 -2.858 96 HD3 LYS 12 1HD LYS 12 2.349 -4.951 -4.271 97 HE2 LYS 12 1HE LYS 12 4.069 -6.459 -5.016 98 HE3 LYS 12 2HE LYS 12 4.776 -4.846 -5.059 99 HZ1 LYS 12 2HZ LYS 12 6.258 -6.484 -4.100 100 HZ3 LYS 12 1HZ LYS 12 5.186 -6.883 -2.933 101 H ASP 13 H ASP 13 2.544 0.396 -0.289 102 HA ASP 13 HA ASP 13 3.901 1.725 -2.607 103 HB2 ASP 13 2HB ASP 13 1.305 2.196 -2.276 104 HB3 ASP 13 1HB ASP 13 1.812 3.071 -0.884 105 HD2 ASP 13 HD2 ASP 13 3.094 5.810 -2.585 106 H VAL 14 H VAL 14 3.068 2.036 0.828 107 HA VAL 14 HA VAL 14 5.936 2.923 1.141 108 HB VAL 14 HB VAL 14 5.572 4.240 3.041 109 HG11 VAL 14 3HG2 VAL 14 5.547 5.243 0.771 110 HG12 VAL 14 1HG2 VAL 14 3.774 5.144 0.721 111 HG13 VAL 14 2HG2 VAL 14 4.571 6.215 1.919 112 HG21 VAL 14 1HG1 VAL 14 3.483 3.193 4.008 113 HG22 VAL 14 2HG1 VAL 14 3.254 4.951 3.823 114 HG23 VAL 14 3HG1 VAL 14 2.521 3.812 2.650 115 H TYR 15 H TYR 15 5.127 0.813 0.802 116 HA TYR 15 HA TYR 15 6.595 -0.834 2.856 117 HB2 TYR 15 1HB TYR 15 4.219 -1.559 3.088 118 HB3 TYR 15 2HB TYR 15 4.127 -1.794 1.359 119 HD1 TYR 15 HD1 TYR 15 5.905 -3.024 4.449 120 HD2 TYR 15 HD2 TYR 15 4.954 -3.894 0.345 121 HE1 TYR 15 HE1 TYR 15 6.907 -5.246 4.686 122 HE2 TYR 15 HE2 TYR 15 5.963 -6.110 0.585 123 HH TYR 15 HH TYR 15 7.413 -7.170 3.671 124 H ASP 16 H ASP 16 5.634 -0.285 -0.533 125 HA ASP 16 HA ASP 16 7.948 -1.950 -1.450 126 HB2 ASP 16 2HB ASP 16 5.697 -1.972 -2.768 127 HB3 ASP 16 1HB ASP 16 6.132 -0.347 -3.248 128 HD2 ASP 16 HD2 ASP 16 6.944 -3.617 -3.343 129 H LYS 17 H LYS 17 7.155 1.499 -1.030 130 HA LYS 17 HA LYS 17 9.673 2.351 -2.277 131 HB2 LYS 17 2HB LYS 17 7.666 3.813 -2.105 132 HB3 LYS 17 1HB LYS 17 7.776 3.859 -0.360 133 HG2 LYS 17 2HG LYS 17 10.131 4.831 -2.094 134 HG3 LYS 17 1HG LYS 17 8.688 5.818 -1.954 135 HD2 LYS 17 1HD LYS 17 8.883 5.927 0.516 136 HD3 LYS 17 2HD LYS 17 10.303 4.903 0.516 137 HE2 LYS 17 1HE LYS 17 10.146 7.664 -0.879 138 HE3 LYS 17 2HE LYS 17 10.764 7.395 0.748 139 HZ1 LYS 17 2HZ LYS 17 12.548 7.484 -0.813 140 HZ3 LYS 17 1HZ LYS 17 12.494 5.992 -0.146 141 H VAL 18 H VAL 18 8.895 0.907 0.853 142 HA VAL 18 HA VAL 18 11.312 1.973 2.159 143 HB VAL 18 HB VAL 18 10.696 1.183 4.141 144 HG11 VAL 18 3HG2 VAL 18 9.243 3.131 3.555 145 HG12 VAL 18 1HG2 VAL 18 8.422 2.077 4.734 146 HG13 VAL 18 2HG2 VAL 18 7.973 2.013 3.017 147 HG21 VAL 18 1HG1 VAL 18 8.652 -0.745 3.097 148 HG22 VAL 18 2HG1 VAL 18 8.740 -0.287 4.819 149 HG23 VAL 18 3HG1 VAL 18 10.113 -1.079 4.029 150 H LYS 19 H LYS 19 9.940 -1.119 1.385 151 HA LYS 19 HA LYS 19 12.289 -2.730 1.781 152 HB2 LYS 19 1HB LYS 19 9.885 -3.504 1.476 153 HB3 LYS 19 2HB LYS 19 10.038 -3.257 -0.260 154 HG2 LYS 19 1HG LYS 19 11.812 -5.048 -0.346 155 HG3 LYS 19 2HG LYS 19 11.766 -5.199 1.413 156 HD2 LYS 19 2HD LYS 19 9.328 -5.888 1.287 157 HD3 LYS 19 1HD LYS 19 9.379 -5.747 -0.473 158 HE2 LYS 19 1HE LYS 19 11.158 -7.562 -0.567 159 HE3 LYS 19 2HE LYS 19 11.118 -7.694 1.198 160 HZ1 LYS 19 2HZ LYS 19 9.739 -9.346 0.122 161 HZ3 LYS 19 1HZ LYS 19 8.839 -8.209 -0.633 162 H GLU 20 H GLU 20 11.922 -0.362 -0.628 163 HA GLU 20 HA GLU 20 13.737 -1.586 -2.638 164 HB2 GLU 20 2HB GLU 20 11.622 -0.677 -3.475 165 HB3 GLU 20 1HB GLU 20 12.039 0.875 -2.798 166 HG2 GLU 20 1HG GLU 20 12.416 0.979 -5.174 167 HG3 GLU 20 2HG GLU 20 13.975 1.098 -4.374 168 HE2 GLU 20 HE2 GLU 20 11.841 -0.879 -6.099 169 HN1 NH2 21 2HN NH2 21 14.410 0.975 -0.098 170 HN2 NH2 21 1HN NH2 21 13.583 1.740 -1.460 Start of MODEL 11 1 H1 ACE 1 3HA ACE 1 -14.258 -4.713 -1.602 2 H2 ACE 1 1HA ACE 1 -12.616 -4.866 -2.275 3 H3 ACE 1 2HA ACE 1 -12.833 -4.610 -0.528 4 H GLU 1 H GLU 1 -14.526 -2.639 -0.331 5 HA GLU 1 HA GLU 1 -14.469 -0.465 -2.096 6 HB2 GLU 1 1HB GLU 1 -15.207 -0.554 0.889 7 HB3 GLU 1 2HB GLU 1 -15.585 0.753 -0.185 8 HG2 GLU 1 2HG GLU 1 -17.568 -0.334 -0.127 9 HG3 GLU 1 1HG GLU 1 -16.911 -0.724 -1.703 10 HE2 GLU 1 HE2 GLU 1 -16.715 -2.690 -2.200 11 H SER 2 H SER 2 -14.178 1.769 -0.375 12 HA SER 2 HA SER 2 -11.647 2.865 -0.977 13 HB2 SER 2 2HB SER 2 -13.757 4.060 -0.176 14 HB3 SER 2 1HB SER 2 -13.217 3.700 1.439 15 HG SER 2 HG SER 2 -12.503 5.726 0.711 16 H ALA 3 H ALA 3 -12.569 1.465 2.065 17 HA ALA 3 HA ALA 3 -9.799 1.618 3.139 18 HB1 ALA 3 3HB ALA 3 -11.833 1.852 4.668 19 HB2 ALA 3 1HB ALA 3 -10.738 0.564 5.242 20 HB3 ALA 3 2HB ALA 3 -12.230 0.132 4.358 21 H LYS 4 H LYS 4 -10.576 -0.124 1.038 22 HA LYS 4 HA LYS 4 -8.446 -2.118 1.383 23 HB2 LYS 4 1HB LYS 4 -11.309 -2.903 0.479 24 HB3 LYS 4 2HB LYS 4 -9.933 -3.953 0.166 25 HG2 LYS 4 2HG LYS 4 -9.494 -4.170 2.644 26 HG3 LYS 4 1HG LYS 4 -10.917 -3.180 2.979 27 HD2 LYS 4 2HD LYS 4 -12.393 -4.854 1.823 28 HD3 LYS 4 1HD LYS 4 -10.985 -5.854 1.444 29 HE2 LYS 4 1HE LYS 4 -10.528 -6.150 3.931 30 HE3 LYS 4 2HE LYS 4 -11.938 -5.150 4.309 31 HZ1 LYS 4 2HZ LYS 4 -11.980 -7.721 2.827 32 HZ3 LYS 4 1HZ LYS 4 -12.434 -7.502 4.382 33 H HIS 5 H HIS 5 -9.276 0.218 -0.188 34 HA HIS 5 HA HIS 5 -7.673 -0.417 -2.657 35 HB2 HIS 5 2HB HIS 5 -9.864 1.750 -2.274 36 HB3 HIS 5 1HB HIS 5 -8.747 1.785 -3.623 37 HD2 HIS 5 HD2 HIS 5 -8.827 -1.446 -4.374 38 HE1 HIS 5 HE1 HIS 5 -12.710 -0.471 -5.501 39 HE2 HIS 5 HE2 HIS 5 -10.869 -2.230 -5.872 40 H MET 6 H MET 6 -8.135 1.984 -0.028 41 HA MET 6 HA MET 6 -5.637 3.402 -0.768 42 HB2 MET 6 1HB MET 6 -7.202 3.815 1.869 43 HB3 MET 6 2HB MET 6 -6.024 4.882 1.129 44 HG2 MET 6 1HG MET 6 -7.991 4.772 -0.870 45 HG3 MET 6 2HG MET 6 -8.968 4.588 0.581 46 HE1 MET 6 3HE MET 6 -9.263 8.482 -0.316 47 HE2 MET 6 1HE MET 6 -9.111 7.119 -1.464 48 HE3 MET 6 2HE MET 6 -10.186 6.977 -0.037 49 H PHE 7 H PHE 7 -6.875 1.114 1.693 50 HA PHE 7 HA PHE 7 -4.289 0.763 3.031 51 HB2 PHE 7 1HB PHE 7 -6.994 -0.578 3.019 52 HB3 PHE 7 2HB PHE 7 -5.732 -1.556 3.657 53 HD1 PHE 7 HD1 PHE 7 -4.505 -0.796 5.772 54 HD2 PHE 7 HD2 PHE 7 -7.846 1.421 4.209 55 HE1 PHE 7 HE1 PHE 7 -4.715 0.392 7.893 56 HE2 PHE 7 HE2 PHE 7 -8.060 2.601 6.327 57 HZ PHE 7 HZ PHE 7 -6.498 2.103 8.207 58 H ASP 8 H ASP 8 -5.982 -0.906 0.426 59 HA ASP 8 HA ASP 8 -4.120 -3.050 -0.092 60 HB2 ASP 8 1HB ASP 8 -6.362 -2.680 -1.179 61 HB3 ASP 8 2HB ASP 8 -5.655 -1.546 -2.291 62 HD2 ASP 8 HD2 ASP 8 -5.133 -5.541 -2.656 63 H ARG 9 H ARG 9 -4.238 0.215 -1.552 64 HA ARG 9 HA ARG 9 -1.678 0.073 -2.959 65 HB2 ARG 9 1HB ARG 9 -3.210 2.602 -2.090 66 HB3 ARG 9 2HB ARG 9 -1.783 2.645 -3.101 67 HG2 ARG 9 1HG ARG 9 -4.428 1.272 -3.886 68 HG3 ARG 9 2HG ARG 9 -3.941 2.897 -4.346 69 HD2 ARG 9 1HD ARG 9 -1.926 1.963 -5.580 70 HD3 ARG 9 2HD ARG 9 -2.437 0.319 -5.155 71 HH11 ARG 9 2HH1 ARG 9 -1.457 0.416 -7.309 72 HH12 ARG 9 1HH1 ARG 9 -2.001 0.134 -9.038 73 HH21 ARG 9 1HH2 ARG 9 -5.201 1.267 -8.452 74 HH22 ARG 9 2HH2 ARG 9 -3.979 0.584 -9.639 75 H ILE 10 H ILE 10 -2.466 1.814 0.114 76 HA ILE 10 HA ILE 10 0.142 2.580 0.877 77 HB ILE 10 HB ILE 10 -2.365 1.760 2.316 78 HG12 ILE 10 2HG1 ILE 10 -1.035 4.517 2.082 79 HG13 ILE 10 1HG1 ILE 10 -2.166 3.899 0.901 80 HG21 ILE 10 1HG2 ILE 10 -1.695 2.650 4.476 81 HG22 ILE 10 2HG2 ILE 10 -0.006 2.835 3.887 82 HG23 ILE 10 3HG2 ILE 10 -0.774 1.219 4.021 83 HD11 ILE 10 3HD1 ILE 10 -3.938 3.615 2.692 84 HD12 ILE 10 1HD1 ILE 10 -3.484 5.285 2.276 85 HD13 ILE 10 2HD1 ILE 10 -2.877 4.533 3.790 86 H GLY 11 H GLY 11 -1.372 -0.505 1.449 87 HA2 GLY 11 1HA GLY 11 0.647 -1.889 2.921 88 HA3 GLY 11 2HA GLY 11 -0.511 -2.704 1.824 89 H LYS 12 H LYS 12 0.582 -1.299 -0.493 90 HA LYS 12 HA LYS 12 3.426 -2.173 -0.743 91 HB2 LYS 12 2HB LYS 12 1.849 -4.144 -1.463 92 HB3 LYS 12 1HB LYS 12 1.357 -3.157 -2.834 93 HG2 LYS 12 2HG LYS 12 3.754 -3.136 -3.657 94 HG3 LYS 12 1HG LYS 12 4.265 -4.033 -2.225 95 HD2 LYS 12 1HD LYS 12 2.796 -5.972 -2.924 96 HD3 LYS 12 2HD LYS 12 2.271 -5.063 -4.347 97 HE2 LYS 12 1HE LYS 12 4.676 -4.977 -5.181 98 HE3 LYS 12 2HE LYS 12 5.202 -5.887 -3.757 99 HZ1 LYS 12 2HZ LYS 12 3.802 -7.718 -4.453 100 HZ3 LYS 12 1HZ LYS 12 4.880 -7.332 -5.621 101 H ASP 13 H ASP 13 2.567 0.322 -0.447 102 HA ASP 13 HA ASP 13 3.893 1.605 -2.805 103 HB2 ASP 13 1HB ASP 13 1.288 2.074 -2.464 104 HB3 ASP 13 2HB ASP 13 1.813 2.978 -1.100 105 HD2 ASP 13 HD2 ASP 13 2.338 4.372 -4.857 106 H VAL 14 H VAL 14 3.069 1.985 0.624 107 HA VAL 14 HA VAL 14 5.931 2.888 0.914 108 HB VAL 14 HB VAL 14 5.569 4.247 2.775 109 HG11 VAL 14 1HG1 VAL 14 5.545 5.196 0.484 110 HG12 VAL 14 2HG1 VAL 14 3.772 5.093 0.432 111 HG13 VAL 14 3HG1 VAL 14 4.566 6.196 1.604 112 HG21 VAL 14 3HG2 VAL 14 3.244 4.986 3.530 113 HG22 VAL 14 1HG2 VAL 14 3.473 3.236 3.772 114 HG23 VAL 14 2HG2 VAL 14 2.517 3.811 2.390 115 H TYR 15 H TYR 15 5.152 0.778 0.623 116 HA TYR 15 HA TYR 15 6.641 -0.824 2.706 117 HB2 TYR 15 1HB TYR 15 4.267 -1.553 2.965 118 HB3 TYR 15 2HB TYR 15 4.153 -1.811 1.240 119 HD1 TYR 15 HD2 TYR 15 5.976 -2.994 4.320 120 HD2 TYR 15 HD1 TYR 15 4.977 -3.921 0.241 121 HE1 TYR 15 HE2 TYR 15 6.990 -5.209 4.574 122 HE2 TYR 15 HE1 TYR 15 5.995 -6.131 0.498 123 HH TYR 15 HH TYR 15 7.494 -7.142 3.578 124 H ASP 16 H ASP 16 5.603 -0.329 -0.704 125 HA ASP 16 HA ASP 16 7.801 -2.049 -1.738 126 HB2 ASP 16 1HB ASP 16 5.570 -1.866 -2.986 127 HB3 ASP 16 2HB ASP 16 6.037 -0.222 -3.362 128 HD2 ASP 16 HD2 ASP 16 8.227 -1.082 -5.900 129 H LYS 17 H LYS 17 7.162 1.451 -1.270 130 HA LYS 17 HA LYS 17 9.785 2.213 -2.410 131 HB2 LYS 17 2HB LYS 17 7.756 3.735 -2.474 132 HB3 LYS 17 1HB LYS 17 7.795 3.846 -0.725 133 HG2 LYS 17 2HG LYS 17 8.714 5.859 -1.646 134 HG3 LYS 17 1HG LYS 17 10.020 5.019 -0.830 135 HD2 LYS 17 2HD LYS 17 10.869 4.168 -3.056 136 HD3 LYS 17 1HD LYS 17 9.548 4.964 -3.895 137 HE2 LYS 17 1HE LYS 17 11.707 6.431 -2.219 138 HE3 LYS 17 2HE LYS 17 11.794 6.180 -3.960 139 HZ1 LYS 17 2HZ LYS 17 9.690 7.728 -2.561 140 HZ3 LYS 17 1HZ LYS 17 10.942 8.351 -3.408 141 H VAL 18 H VAL 18 8.769 0.780 0.432 142 HA VAL 18 HA VAL 18 10.799 1.919 2.289 143 HB VAL 18 HB VAL 18 8.403 0.223 2.942 144 HG11 VAL 18 1HG1 VAL 18 10.053 -0.804 4.291 145 HG12 VAL 18 2HG1 VAL 18 10.546 0.783 4.969 146 HG13 VAL 18 3HG1 VAL 18 8.903 0.113 5.271 147 HG21 VAL 18 3HG2 VAL 18 9.208 2.976 4.008 148 HG22 VAL 18 1HG2 VAL 18 7.729 2.066 4.425 149 HG23 VAL 18 2HG2 VAL 18 7.957 2.661 2.773 150 H LYS 19 H LYS 19 9.793 -1.249 1.066 151 HA LYS 19 HA LYS 19 12.162 -2.663 1.953 152 HB2 LYS 19 2HB LYS 19 9.878 -3.611 1.279 153 HB3 LYS 19 1HB LYS 19 10.303 -3.348 -0.408 154 HG2 LYS 19 2HG LYS 19 12.207 -4.992 -0.166 155 HG3 LYS 19 1HG LYS 19 11.867 -5.155 1.559 156 HD2 LYS 19 2HD LYS 19 9.558 -6.038 1.019 157 HD3 LYS 19 1HD LYS 19 9.883 -5.902 -0.701 158 HE2 LYS 19 2HE LYS 19 11.485 -7.698 1.257 159 HE3 LYS 19 1HE LYS 19 10.125 -8.245 0.281 160 HZ1 LYS 19 2HZ LYS 19 12.230 -8.756 -0.747 161 HZ3 LYS 19 1HZ LYS 19 12.677 -7.184 -0.790 162 H GLU 20 H GLU 20 11.990 -0.268 -0.447 163 HA GLU 20 HA GLU 20 14.075 -1.363 -2.252 164 HB2 GLU 20 1HB GLU 20 11.995 -0.496 -3.294 165 HB3 GLU 20 2HB GLU 20 12.332 1.046 -2.555 166 HG2 GLU 20 1HG GLU 20 12.940 1.190 -4.875 167 HG3 GLU 20 2HG GLU 20 14.411 1.319 -3.924 168 HE2 GLU 20 HE2 GLU 20 15.880 -1.540 -5.191 169 HN1 NH2 21 2HN NH2 21 13.634 1.921 -1.025 170 HN2 NH2 21 1HN NH2 21 14.333 1.153 0.407 Start of MODEL 12 1 H1 ACE 1 3HA ACE 1 -12.016 -4.434 -2.073 2 H2 ACE 1 1HA ACE 1 -13.511 -4.579 -3.027 3 H3 ACE 1 2HA ACE 1 -13.583 -4.653 -1.250 4 H GLU 1 H GLU 1 -14.318 -2.761 -0.433 5 HA GLU 1 HA GLU 1 -14.703 -0.371 -1.819 6 HB2 GLU 1 1HB GLU 1 -14.737 -0.856 1.212 7 HB3 GLU 1 2HB GLU 1 -15.431 0.527 0.448 8 HG2 GLU 1 1HG GLU 1 -17.045 -0.624 -0.827 9 HG3 GLU 1 2HG GLU 1 -16.436 -2.213 -0.343 10 HE2 GLU 1 HE2 GLU 1 -17.880 -2.208 2.814 11 H SER 2 H SER 2 -14.261 1.646 -0.201 12 HA SER 2 HA SER 2 -11.835 2.874 -1.052 13 HB2 SER 2 2HB SER 2 -13.913 4.053 -0.215 14 HB3 SER 2 1HB SER 2 -13.321 3.765 1.398 15 HG SER 2 HG SER 2 -11.925 5.122 -0.662 16 H ALA 3 H ALA 3 -12.518 1.719 2.170 17 HA ALA 3 HA ALA 3 -9.637 1.916 2.985 18 HB1 ALA 3 3HB ALA 3 -10.426 1.124 5.250 19 HB2 ALA 3 1HB ALA 3 -11.506 2.410 4.644 20 HB3 ALA 3 2HB ALA 3 -12.015 0.694 4.555 21 H LYS 4 H LYS 4 -10.635 0.056 1.111 22 HA LYS 4 HA LYS 4 -8.642 -2.055 1.571 23 HB2 LYS 4 1HB LYS 4 -11.239 -2.818 1.965 24 HB3 LYS 4 2HB LYS 4 -11.295 -2.873 0.210 25 HG2 LYS 4 2HG LYS 4 -9.294 -4.535 0.325 26 HG3 LYS 4 1HG LYS 4 -9.441 -4.512 2.072 27 HD2 LYS 4 1HD LYS 4 -11.581 -5.507 0.068 28 HD3 LYS 4 2HD LYS 4 -10.472 -6.491 0.984 29 HE2 LYS 4 1HE LYS 4 -12.446 -6.746 2.202 30 HE3 LYS 4 2HE LYS 4 -11.561 -5.573 3.173 31 HZ1 LYS 4 2HZ LYS 4 -13.878 -4.982 2.863 32 HZ3 LYS 4 1HZ LYS 4 -13.739 -4.980 1.234 33 H HIS 5 H HIS 5 -9.350 0.259 -0.204 34 HA HIS 5 HA HIS 5 -7.640 -0.581 -2.528 35 HB2 HIS 5 2HB HIS 5 -10.011 0.190 -3.195 36 HB3 HIS 5 1HB HIS 5 -9.633 1.786 -2.551 37 HD2 HIS 5 HD2 HIS 5 -7.954 -0.815 -5.021 38 HE1 HIS 5 HE1 HIS 5 -6.939 2.964 -6.425 39 HE2 HIS 5 HE2 HIS 5 -6.627 0.462 -6.929 40 H MET 6 H MET 6 -8.065 1.804 0.076 41 HA MET 6 HA MET 6 -5.613 3.300 -0.698 42 HB2 MET 6 2HB MET 6 -5.970 4.697 1.331 43 HB3 MET 6 1HB MET 6 -7.355 4.799 0.248 44 HG2 MET 6 2HG MET 6 -8.801 3.752 1.764 45 HG3 MET 6 1HG MET 6 -7.514 2.902 2.627 46 HE1 MET 6 3HE MET 6 -8.890 3.770 4.831 47 HE2 MET 6 1HE MET 6 -9.994 4.801 3.871 48 HE3 MET 6 2HE MET 6 -9.086 5.498 5.245 49 H PHE 7 H PHE 7 -6.840 1.053 1.791 50 HA PHE 7 HA PHE 7 -4.252 0.667 3.092 51 HB2 PHE 7 1HB PHE 7 -7.004 -0.559 3.114 52 HB3 PHE 7 2HB PHE 7 -5.779 -1.641 3.674 53 HD1 PHE 7 HD2 PHE 7 -4.380 -0.981 5.732 54 HD2 PHE 7 HD1 PHE 7 -7.732 1.387 4.434 55 HE1 PHE 7 HE2 PHE 7 -4.416 0.156 7.888 56 HE2 PHE 7 HE1 PHE 7 -7.768 2.521 6.586 57 HZ PHE 7 HZ PHE 7 -6.114 1.921 8.353 58 H ASP 8 H ASP 8 -5.948 -1.059 0.539 59 HA ASP 8 HA ASP 8 -4.062 -3.168 0.009 60 HB2 ASP 8 1HB ASP 8 -6.335 -2.819 -1.053 61 HB3 ASP 8 2HB ASP 8 -5.642 -1.700 -2.185 62 HD2 ASP 8 HD2 ASP 8 -5.713 -4.875 -1.045 63 H ARG 9 H ARG 9 -4.226 0.091 -1.458 64 HA ARG 9 HA ARG 9 -1.686 -0.059 -2.911 65 HB2 ARG 9 1HB ARG 9 -3.162 2.501 -2.057 66 HB3 ARG 9 2HB ARG 9 -1.790 2.473 -3.141 67 HG2 ARG 9 2HG ARG 9 -4.557 1.246 -3.758 68 HG3 ARG 9 1HG ARG 9 -3.955 2.793 -4.286 69 HD2 ARG 9 2HD ARG 9 -3.682 1.482 -6.192 70 HD3 ARG 9 1HD ARG 9 -2.042 1.554 -5.541 71 HH11 ARG 9 2HH1 ARG 9 -1.994 0.376 -7.531 72 HH12 ARG 9 1HH1 ARG 9 -1.680 -1.341 -8.095 73 HH21 ARG 9 1HH2 ARG 9 -3.006 -2.754 -5.246 74 HH22 ARG 9 2HH2 ARG 9 -2.216 -2.995 -6.885 75 H ILE 10 H ILE 10 -2.447 1.709 0.159 76 HA ILE 10 HA ILE 10 0.163 2.493 0.881 77 HB ILE 10 HB ILE 10 -2.324 1.668 2.352 78 HG12 ILE 10 2HG1 ILE 10 -1.004 4.428 2.096 79 HG13 ILE 10 1HG1 ILE 10 -2.146 3.803 0.931 80 HG21 ILE 10 1HG2 ILE 10 -1.643 2.563 4.502 81 HG22 ILE 10 2HG2 ILE 10 -0.719 1.136 4.045 82 HG23 ILE 10 3HG2 ILE 10 0.041 2.755 3.903 83 HD11 ILE 10 3HD1 ILE 10 -3.894 3.516 2.752 84 HD12 ILE 10 1HD1 ILE 10 -2.824 4.452 3.824 85 HD13 ILE 10 2HD1 ILE 10 -3.459 5.185 2.312 86 H GLY 11 H GLY 11 -1.330 -0.598 1.492 87 HA2 GLY 11 1HA GLY 11 0.704 -1.971 2.952 88 HA3 GLY 11 2HA GLY 11 -0.453 -2.791 1.860 89 H LYS 12 H LYS 12 0.618 -1.384 -0.463 90 HA LYS 12 HA LYS 12 3.463 -2.245 -0.736 91 HB2 LYS 12 2HB LYS 12 1.887 -4.229 -1.432 92 HB3 LYS 12 1HB LYS 12 1.373 -3.250 -2.799 93 HG2 LYS 12 1HG LYS 12 3.757 -3.223 -3.653 94 HG3 LYS 12 2HG LYS 12 4.290 -4.117 -2.228 95 HD2 LYS 12 2HD LYS 12 2.814 -6.052 -2.896 96 HD3 LYS 12 1HD LYS 12 2.261 -5.176 -4.315 97 HE2 LYS 12 1HE LYS 12 5.213 -5.969 -3.780 98 HE3 LYS 12 2HE LYS 12 4.081 -6.916 -4.742 99 HZ1 LYS 12 2HZ LYS 12 3.873 -5.088 -6.284 100 HZ3 LYS 12 1HZ LYS 12 5.432 -5.560 -6.144 101 H ASP 13 H ASP 13 2.583 0.244 -0.449 102 HA ASP 13 HA ASP 13 3.885 1.536 -2.813 103 HB2 ASP 13 2HB ASP 13 1.275 1.973 -2.477 104 HB3 ASP 13 1HB ASP 13 1.783 2.884 -1.110 105 HD2 ASP 13 HD2 ASP 13 2.089 2.558 -4.468 106 H VAL 14 H VAL 14 3.041 1.919 0.613 107 HA VAL 14 HA VAL 14 5.892 2.845 0.914 108 HB VAL 14 HB VAL 14 5.498 4.146 2.814 109 HG11 VAL 14 3HG2 VAL 14 3.755 5.019 0.445 110 HG12 VAL 14 1HG2 VAL 14 4.447 6.115 1.688 111 HG13 VAL 14 2HG2 VAL 14 5.521 5.177 0.604 112 HG21 VAL 14 1HG1 VAL 14 3.391 3.097 3.760 113 HG22 VAL 14 2HG1 VAL 14 3.154 4.852 3.562 114 HG23 VAL 14 3HG1 VAL 14 2.451 3.703 2.380 115 H TYR 15 H TYR 15 5.168 0.728 0.609 116 HA TYR 15 HA TYR 15 6.691 -0.817 2.694 117 HB2 TYR 15 2HB TYR 15 4.328 -1.597 2.985 118 HB3 TYR 15 1HB TYR 15 4.215 -1.897 1.266 119 HD1 TYR 15 HD2 TYR 15 6.095 -2.962 4.359 120 HD2 TYR 15 HD1 TYR 15 5.056 -4.017 0.320 121 HE1 TYR 15 HE2 TYR 15 7.165 -5.145 4.653 122 HE2 TYR 15 HE1 TYR 15 6.132 -6.195 0.617 123 HH TYR 15 HH TYR 15 7.263 -7.533 1.992 124 H ASP 16 H ASP 16 5.625 -0.389 -0.701 125 HA ASP 16 HA ASP 16 7.837 -2.109 -1.721 126 HB2 ASP 16 1HB ASP 16 5.583 -2.027 -2.945 127 HB3 ASP 16 2HB ASP 16 6.003 -0.384 -3.374 128 HD2 ASP 16 HD2 ASP 16 7.750 -3.587 -5.150 129 H LYS 17 H LYS 17 7.153 1.390 -1.275 130 HA LYS 17 HA LYS 17 9.790 2.080 -2.501 131 HB2 LYS 17 1HB LYS 17 7.631 3.858 -1.248 132 HB3 LYS 17 2HB LYS 17 9.211 4.457 -1.726 133 HG2 LYS 17 1HG LYS 17 8.861 3.642 -4.080 134 HG3 LYS 17 2HG LYS 17 7.242 3.103 -3.684 135 HD2 LYS 17 2HD LYS 17 8.162 6.054 -3.439 136 HD3 LYS 17 1HD LYS 17 7.545 5.340 -4.908 137 HE2 LYS 17 2HE LYS 17 5.655 6.421 -4.056 138 HE3 LYS 17 1HE LYS 17 5.354 4.728 -3.677 139 HZ1 LYS 17 2HZ LYS 17 4.862 6.202 -1.840 140 HZ3 LYS 17 1HZ LYS 17 6.383 6.798 -1.810 141 H VAL 18 H VAL 18 8.755 0.803 0.338 142 HA VAL 18 HA VAL 18 10.737 2.088 2.156 143 HB VAL 18 HB VAL 18 8.392 0.343 2.872 144 HG11 VAL 18 3HG2 VAL 18 10.071 -0.522 4.300 145 HG12 VAL 18 1HG2 VAL 18 10.486 1.126 4.880 146 HG13 VAL 18 2HG2 VAL 18 8.872 0.403 5.212 147 HG21 VAL 18 1HG1 VAL 18 9.066 3.189 3.776 148 HG22 VAL 18 2HG1 VAL 18 7.624 2.243 4.237 149 HG23 VAL 18 3HG1 VAL 18 7.843 2.743 2.553 150 H LYS 19 H LYS 19 9.833 -1.162 1.058 151 HA LYS 19 HA LYS 19 12.220 -2.468 2.071 152 HB2 LYS 19 1HB LYS 19 9.963 -3.500 1.431 153 HB3 LYS 19 2HB LYS 19 10.403 -3.327 -0.264 154 HG2 LYS 19 1HG LYS 19 12.326 -4.926 0.087 155 HG3 LYS 19 2HG LYS 19 11.986 -4.979 1.819 156 HD2 LYS 19 2HD LYS 19 9.685 -5.937 1.333 157 HD3 LYS 19 1HD LYS 19 10.039 -5.898 -0.398 158 HE2 LYS 19 1HE LYS 19 11.977 -7.505 -0.042 159 HE3 LYS 19 2HE LYS 19 11.636 -7.534 1.695 160 HZ1 LYS 19 2HZ LYS 19 9.422 -8.400 1.178 161 HZ3 LYS 19 1HZ LYS 19 9.736 -8.374 -0.426 162 H GLU 20 H GLU 20 12.029 -0.208 -0.446 163 HA GLU 20 HA GLU 20 14.167 -1.356 -2.150 164 HB2 GLU 20 2HB GLU 20 12.061 -0.654 -3.274 165 HB3 GLU 20 1HB GLU 20 12.347 0.967 -2.682 166 HG2 GLU 20 2HG GLU 20 14.441 1.156 -4.053 167 HG3 GLU 20 1HG GLU 20 14.249 -0.509 -4.606 168 HE2 GLU 20 HE2 GLU 20 12.611 -0.999 -5.884 169 HN1 NH2 21 2HN NH2 21 14.304 1.373 0.316 170 HN2 NH2 21 1HN NH2 21 13.522 1.969 -1.158 Start of MODEL 13 1 H1 ACE 1 3HA ACE 1 -12.375 -2.959 -3.898 2 H2 ACE 1 1HA ACE 1 -13.050 -1.354 -3.555 3 H3 ACE 1 2HA ACE 1 -11.461 -1.823 -2.882 4 H GLU 1 H GLU 1 -14.449 -2.617 -0.394 5 HA GLU 1 HA GLU 1 -14.495 -0.388 -2.094 6 HB2 GLU 1 1HB GLU 1 -15.134 -0.577 0.901 7 HB3 GLU 1 2HB GLU 1 -15.570 0.745 -0.129 8 HG2 GLU 1 2HG GLU 1 -17.532 -0.369 -0.047 9 HG3 GLU 1 1HG GLU 1 -16.904 -0.728 -1.644 10 HE2 GLU 1 HE2 GLU 1 -17.183 -1.867 1.564 11 H SER 2 H SER 2 -14.180 1.806 -0.340 12 HA SER 2 HA SER 2 -11.641 2.886 -0.955 13 HB2 SER 2 2HB SER 2 -13.741 4.106 -0.161 14 HB3 SER 2 1HB SER 2 -13.204 3.750 1.457 15 HG SER 2 HG SER 2 -11.703 5.116 -0.523 16 H ALA 3 H ALA 3 -12.570 1.518 2.099 17 HA ALA 3 HA ALA 3 -9.790 1.641 3.147 18 HB1 ALA 3 3HB ALA 3 -12.233 0.208 4.406 19 HB2 ALA 3 1HB ALA 3 -11.806 1.925 4.692 20 HB3 ALA 3 2HB ALA 3 -10.726 0.627 5.272 21 H LYS 4 H LYS 4 -10.616 -0.121 1.074 22 HA LYS 4 HA LYS 4 -8.513 -2.144 1.451 23 HB2 LYS 4 1HB LYS 4 -11.365 -2.888 0.458 24 HB3 LYS 4 2HB LYS 4 -9.998 -3.978 0.271 25 HG2 LYS 4 2HG LYS 4 -9.734 -4.124 2.781 26 HG3 LYS 4 1HG LYS 4 -11.146 -3.082 2.981 27 HD2 LYS 4 2HD LYS 4 -12.577 -4.783 1.732 28 HD3 LYS 4 1HD LYS 4 -11.161 -5.806 1.541 29 HE2 LYS 4 2HE LYS 4 -12.401 -6.731 3.372 30 HE3 LYS 4 1HE LYS 4 -10.961 -6.006 4.081 31 HZ1 LYS 4 2HZ LYS 4 -12.333 -4.063 4.661 32 HZ3 LYS 4 1HZ LYS 4 -13.658 -4.753 3.997 33 H HIS 5 H HIS 5 -9.294 0.191 -0.164 34 HA HIS 5 HA HIS 5 -7.711 -0.535 -2.623 35 HB2 HIS 5 2HB HIS 5 -10.171 0.193 -3.061 36 HB3 HIS 5 1HB HIS 5 -9.767 1.777 -2.417 37 HD2 HIS 5 HD2 HIS 5 -8.532 -0.718 -5.224 38 HE1 HIS 5 HE1 HIS 5 -7.963 3.126 -6.705 39 HE2 HIS 5 HE2 HIS 5 -7.771 0.649 -7.368 40 H MET 6 H MET 6 -8.169 1.943 -0.054 41 HA MET 6 HA MET 6 -5.671 3.341 -0.838 42 HB2 MET 6 1HB MET 6 -7.217 3.816 1.798 43 HB3 MET 6 2HB MET 6 -6.044 4.865 1.026 44 HG2 MET 6 2HG MET 6 -8.048 4.706 -0.955 45 HG3 MET 6 1HG MET 6 -8.989 4.560 0.516 46 HE1 MET 6 3HE MET 6 -5.768 6.716 -0.717 47 HE2 MET 6 1HE MET 6 -6.566 8.315 -0.781 48 HE3 MET 6 2HE MET 6 -7.131 6.993 -1.845 49 H PHE 7 H PHE 7 -6.903 1.087 1.659 50 HA PHE 7 HA PHE 7 -4.319 0.775 3.011 51 HB2 PHE 7 2HB PHE 7 -7.014 -0.580 3.016 52 HB3 PHE 7 1HB PHE 7 -5.751 -1.548 3.660 53 HD1 PHE 7 HD1 PHE 7 -7.843 1.457 4.183 54 HD2 PHE 7 HD2 PHE 7 -4.539 -0.793 5.776 55 HE1 PHE 7 HE1 PHE 7 -8.053 2.652 6.292 56 HE2 PHE 7 HE2 PHE 7 -4.744 0.411 7.889 57 HZ PHE 7 HZ PHE 7 -6.506 2.146 8.184 58 H ASP 8 H ASP 8 -5.994 -0.924 0.426 59 HA ASP 8 HA ASP 8 -4.148 -3.083 -0.075 60 HB2 ASP 8 1HB ASP 8 -6.382 -2.709 -1.181 61 HB3 ASP 8 2HB ASP 8 -5.663 -1.577 -2.288 62 HD2 ASP 8 HD2 ASP 8 -5.148 -5.572 -2.653 63 H ARG 9 H ARG 9 -4.242 0.162 -1.589 64 HA ARG 9 HA ARG 9 -1.643 -0.047 -2.931 65 HB2 ARG 9 2HB ARG 9 -3.415 2.406 -2.408 66 HB3 ARG 9 1HB ARG 9 -1.743 2.639 -2.847 67 HG2 ARG 9 1HG ARG 9 -2.769 2.794 -4.897 68 HG3 ARG 9 2HG ARG 9 -2.057 1.194 -4.923 69 HD2 ARG 9 1HD ARG 9 -4.407 0.250 -4.318 70 HD3 ARG 9 2HD ARG 9 -5.053 1.881 -4.475 71 HH11 ARG 9 2HH2 ARG 9 -4.759 3.478 -5.948 72 HH12 ARG 9 1HH2 ARG 9 -5.053 3.826 -7.726 73 HH21 ARG 9 1HH1 ARG 9 -4.623 0.543 -8.671 74 HH22 ARG 9 2HH1 ARG 9 -4.981 2.275 -9.161 75 H ILE 10 H ILE 10 -2.490 1.783 0.080 76 HA ILE 10 HA ILE 10 0.104 2.581 0.863 77 HB ILE 10 HB ILE 10 -2.410 1.773 2.292 78 HG12 ILE 10 1HG1 ILE 10 -1.101 4.537 2.003 79 HG13 ILE 10 2HG1 ILE 10 -2.219 3.884 0.832 80 HG21 ILE 10 1HG2 ILE 10 -0.828 1.287 4.024 81 HG22 ILE 10 2HG2 ILE 10 -0.070 2.904 3.854 82 HG23 ILE 10 3HG2 ILE 10 -1.762 2.723 4.437 83 HD11 ILE 10 3HD1 ILE 10 -3.559 5.286 2.159 84 HD12 ILE 10 1HD1 ILE 10 -3.998 3.624 2.621 85 HD13 ILE 10 2HD1 ILE 10 -2.953 4.583 3.698 86 H GLY 11 H GLY 11 -1.388 -0.500 1.481 87 HA2 GLY 11 1HA GLY 11 0.623 -1.824 3.021 88 HA3 GLY 11 2HA GLY 11 -0.511 -2.683 1.934 89 H LYS 12 H LYS 12 0.576 -1.363 -0.423 90 HA LYS 12 HA LYS 12 3.438 -2.230 -0.634 91 HB2 LYS 12 1HB LYS 12 1.291 -3.249 -2.638 92 HB3 LYS 12 2HB LYS 12 3.025 -3.405 -2.867 93 HG2 LYS 12 2HG LYS 12 3.185 -4.865 -0.794 94 HG3 LYS 12 1HG LYS 12 1.446 -4.736 -0.604 95 HD2 LYS 12 1HD LYS 12 1.746 -6.813 -1.597 96 HD3 LYS 12 2HD LYS 12 1.124 -5.833 -2.901 97 HE2 LYS 12 2HE LYS 12 4.144 -6.470 -2.502 98 HE3 LYS 12 1HE LYS 12 3.050 -7.507 -3.410 99 HZ1 LYS 12 2HZ LYS 12 4.220 -6.067 -4.875 100 HZ3 LYS 12 1HZ LYS 12 2.624 -5.724 -4.947 101 H ASP 13 H ASP 13 2.545 0.298 -0.382 102 HA ASP 13 HA ASP 13 3.869 1.521 -2.780 103 HB2 ASP 13 2HB ASP 13 1.280 2.001 -2.445 104 HB3 ASP 13 1HB ASP 13 1.796 2.939 -1.098 105 HD2 ASP 13 HD2 ASP 13 2.997 4.689 -1.406 106 H VAL 14 H VAL 14 3.074 1.982 0.643 107 HA VAL 14 HA VAL 14 5.938 2.893 0.886 108 HB VAL 14 HB VAL 14 5.595 4.288 2.724 109 HG11 VAL 14 1HG1 VAL 14 4.578 6.211 1.525 110 HG12 VAL 14 2HG1 VAL 14 5.544 5.189 0.413 111 HG13 VAL 14 3HG1 VAL 14 3.771 5.085 0.385 112 HG21 VAL 14 3HG2 VAL 14 2.540 3.839 2.380 113 HG22 VAL 14 1HG2 VAL 14 3.276 5.039 3.489 114 HG23 VAL 14 2HG2 VAL 14 3.511 3.294 3.763 115 H TYR 15 H TYR 15 5.163 0.773 0.647 116 HA TYR 15 HA TYR 15 6.682 -0.771 2.748 117 HB2 TYR 15 2HB TYR 15 4.315 -1.508 3.043 118 HB3 TYR 15 1HB TYR 15 4.193 -1.801 1.324 119 HD1 TYR 15 HD2 TYR 15 5.998 -2.934 4.431 120 HD2 TYR 15 HD1 TYR 15 5.061 -3.908 0.349 121 HE1 TYR 15 HE2 TYR 15 7.028 -5.138 4.718 122 HE2 TYR 15 HE1 TYR 15 6.089 -6.108 0.639 123 HH TYR 15 HH TYR 15 7.561 -7.077 3.746 124 H ASP 16 H ASP 16 5.604 -0.366 -0.658 125 HA ASP 16 HA ASP 16 7.805 -2.096 -1.677 126 HB2 ASP 16 2HB ASP 16 5.592 -2.024 -2.919 127 HB3 ASP 16 1HB ASP 16 5.951 -0.350 -3.289 128 HD2 ASP 16 HD2 ASP 16 7.397 0.107 -4.735 129 H LYS 17 H LYS 17 7.153 1.413 -1.280 130 HA LYS 17 HA LYS 17 9.767 2.126 -2.476 131 HB2 LYS 17 2HB LYS 17 7.744 3.654 -2.603 132 HB3 LYS 17 1HB LYS 17 7.817 3.871 -0.866 133 HG2 LYS 17 1HG LYS 17 8.760 5.805 -1.949 134 HG3 LYS 17 2HG LYS 17 10.053 5.001 -1.080 135 HD2 LYS 17 2HD LYS 17 10.877 3.973 -3.238 136 HD3 LYS 17 1HD LYS 17 9.564 4.722 -4.131 137 HE2 LYS 17 1HE LYS 17 11.758 6.277 -2.584 138 HE3 LYS 17 2HE LYS 17 11.829 5.890 -4.301 139 HZ1 LYS 17 2HZ LYS 17 9.848 7.193 -4.670 140 HZ3 LYS 17 1HZ LYS 17 11.021 8.097 -3.979 141 H VAL 18 H VAL 18 8.777 0.792 0.410 142 HA VAL 18 HA VAL 18 10.801 2.011 2.226 143 HB VAL 18 HB VAL 18 8.434 0.301 2.938 144 HG11 VAL 18 1HG1 VAL 18 10.595 0.922 4.929 145 HG12 VAL 18 2HG1 VAL 18 10.111 -0.683 4.290 146 HG13 VAL 18 3HG1 VAL 18 8.963 0.243 5.264 147 HG21 VAL 18 3HG2 VAL 18 7.967 2.730 2.722 148 HG22 VAL 18 1HG2 VAL 18 7.759 2.168 4.388 149 HG23 VAL 18 2HG2 VAL 18 9.226 3.081 3.939 150 H LYS 19 H LYS 19 9.825 -1.198 1.085 151 HA LYS 19 HA LYS 19 12.236 -2.556 1.959 152 HB2 LYS 19 1HB LYS 19 9.957 -3.549 1.405 153 HB3 LYS 19 2HB LYS 19 10.291 -3.312 -0.307 154 HG2 LYS 19 1HG LYS 19 12.143 -4.981 -0.208 155 HG3 LYS 19 2HG LYS 19 12.075 -5.015 1.548 156 HD2 LYS 19 1HD LYS 19 11.031 -7.020 0.760 157 HD3 LYS 19 2HD LYS 19 9.782 -6.024 1.494 158 HE2 LYS 19 2HE LYS 19 9.005 -5.300 -0.828 159 HE3 LYS 19 1HE LYS 19 10.283 -6.283 -1.558 160 HZ1 LYS 19 2HZ LYS 19 8.062 -7.291 0.134 161 HZ3 LYS 19 1HZ LYS 19 8.164 -7.421 -1.492 162 H GLU 20 H GLU 20 12.006 -0.219 -0.445 163 HA GLU 20 HA GLU 20 13.972 -1.333 -2.363 164 HB2 GLU 20 1HB GLU 20 11.905 -0.344 -3.284 165 HB3 GLU 20 2HB GLU 20 12.324 1.164 -2.500 166 HG2 GLU 20 1HG GLU 20 14.389 1.362 -3.956 167 HG3 GLU 20 2HG GLU 20 13.975 -0.165 -4.738 168 HE2 GLU 20 HE2 GLU 20 12.208 -0.269 -5.939 169 HN1 NH2 21 2HN NH2 21 13.729 1.924 -1.017 170 HN2 NH2 21 1HN NH2 21 14.444 1.076 0.358 Start of MODEL 14 1 H1 ACE 1 3HA ACE 1 -13.451 -4.320 0.901 2 H2 ACE 1 1HA ACE 1 -14.879 -4.179 -0.154 3 H3 ACE 1 2HA ACE 1 -13.255 -4.417 -0.865 4 H GLU 1 H GLU 1 -14.831 -2.296 -1.639 5 HA GLU 1 HA GLU 1 -14.272 -0.154 -2.531 6 HB2 GLU 1 2HB GLU 1 -15.450 -0.206 0.292 7 HB3 GLU 1 1HB GLU 1 -15.530 1.178 -0.774 8 HG2 GLU 1 1HG GLU 1 -17.614 0.325 -1.059 9 HG3 GLU 1 2HG GLU 1 -16.763 -0.139 -2.519 10 HE2 GLU 1 HE2 GLU 1 -17.984 -2.898 0.234 11 H SER 2 H SER 2 -14.029 2.010 -0.674 12 HA SER 2 HA SER 2 -11.409 2.957 -1.084 13 HB2 SER 2 1HB SER 2 -13.515 4.201 -0.266 14 HB3 SER 2 2HB SER 2 -13.021 3.729 1.331 15 HG SER 2 HG SER 2 -11.001 4.738 0.946 16 H ALA 3 H ALA 3 -12.549 1.310 1.747 17 HA ALA 3 HA ALA 3 -9.842 1.341 2.993 18 HB1 ALA 3 3HB ALA 3 -10.908 0.165 4.971 19 HB2 ALA 3 1HB ALA 3 -11.948 1.512 4.433 20 HB3 ALA 3 2HB ALA 3 -12.360 -0.173 3.983 21 H LYS 4 H LYS 4 -10.534 -0.251 0.753 22 HA LYS 4 HA LYS 4 -8.390 -2.217 1.078 23 HB2 LYS 4 2HB LYS 4 -10.983 -3.252 1.328 24 HB3 LYS 4 1HB LYS 4 -10.782 -3.429 -0.397 25 HG2 LYS 4 2HG LYS 4 -8.967 -4.612 1.821 26 HG3 LYS 4 1HG LYS 4 -10.252 -5.473 0.989 27 HD2 LYS 4 2HD LYS 4 -8.994 -5.216 -1.210 28 HD3 LYS 4 1HD LYS 4 -7.672 -4.431 -0.335 29 HE2 LYS 4 2HE LYS 4 -7.350 -6.515 1.075 30 HE3 LYS 4 1HE LYS 4 -8.677 -7.308 0.213 31 HZ1 LYS 4 2HZ LYS 4 -6.151 -6.339 -1.004 32 HZ3 LYS 4 1HZ LYS 4 -6.523 -7.897 -0.677 33 H HIS 5 H HIS 5 -9.232 0.134 -0.412 34 HA HIS 5 HA HIS 5 -7.597 -0.380 -2.879 35 HB2 HIS 5 2HB HIS 5 -10.030 0.328 -3.343 36 HB3 HIS 5 1HB HIS 5 -9.730 1.840 -2.495 37 HD2 HIS 5 HD2 HIS 5 -7.905 -0.183 -5.380 38 HE1 HIS 5 HE1 HIS 5 -7.928 3.816 -6.524 39 HE2 HIS 5 HE2 HIS 5 -7.175 1.486 -7.310 40 H MET 6 H MET 6 -8.112 1.915 -0.139 41 HA MET 6 HA MET 6 -5.608 3.367 -0.779 42 HB2 MET 6 2HB MET 6 -7.272 3.636 1.821 43 HB3 MET 6 1HB MET 6 -6.043 4.732 1.218 44 HG2 MET 6 1HG MET 6 -7.914 4.731 -0.894 45 HG3 MET 6 2HG MET 6 -8.950 4.528 0.509 46 HE1 MET 6 3HE MET 6 -9.009 8.479 -0.369 47 HE2 MET 6 1HE MET 6 -8.794 7.139 -1.533 48 HE3 MET 6 2HE MET 6 -10.021 7.013 -0.234 49 H PHE 7 H PHE 7 -6.883 0.999 1.594 50 HA PHE 7 HA PHE 7 -4.313 0.565 2.925 51 HB2 PHE 7 1HB PHE 7 -7.012 -0.795 2.813 52 HB3 PHE 7 2HB PHE 7 -5.747 -1.767 3.450 53 HD1 PHE 7 HD2 PHE 7 -4.573 -1.045 5.610 54 HD2 PHE 7 HD1 PHE 7 -7.931 1.145 4.048 55 HE1 PHE 7 HE2 PHE 7 -4.851 0.073 7.762 56 HE2 PHE 7 HE1 PHE 7 -8.213 2.255 6.196 57 HZ PHE 7 HZ PHE 7 -6.677 1.734 8.091 58 H ASP 8 H ASP 8 -5.972 -0.996 0.226 59 HA ASP 8 HA ASP 8 -4.099 -3.117 -0.347 60 HB2 ASP 8 1HB ASP 8 -6.322 -2.708 -1.446 61 HB3 ASP 8 2HB ASP 8 -5.607 -1.530 -2.507 62 HD2 ASP 8 HD2 ASP 8 -4.232 -2.174 -3.986 63 H ARG 9 H ARG 9 -4.202 0.206 -1.672 64 HA ARG 9 HA ARG 9 -1.631 0.141 -3.064 65 HB2 ARG 9 1HB ARG 9 -3.325 2.538 -2.125 66 HB3 ARG 9 2HB ARG 9 -1.777 2.756 -2.927 67 HG2 ARG 9 2HG ARG 9 -2.542 1.582 -4.960 68 HG3 ARG 9 1HG ARG 9 -4.096 1.193 -4.224 69 HD2 ARG 9 1HD ARG 9 -4.723 3.603 -4.089 70 HD3 ARG 9 2HD ARG 9 -3.113 4.091 -4.652 71 HH11 ARG 9 2HH2 ARG 9 -4.665 5.619 -5.434 72 HH12 ARG 9 1HH2 ARG 9 -5.317 6.157 -7.062 73 HH21 ARG 9 2HH1 ARG 9 -5.041 3.021 -8.460 74 HH22 ARG 9 1HH1 ARG 9 -5.514 4.783 -8.659 75 H ILE 10 H ILE 10 -2.456 1.739 0.077 76 HA ILE 10 HA ILE 10 0.140 2.480 0.899 77 HB ILE 10 HB ILE 10 -2.380 1.594 2.273 78 HG12 ILE 10 1HG1 ILE 10 -1.057 4.363 2.169 79 HG13 ILE 10 2HG1 ILE 10 -2.172 3.793 0.952 80 HG21 ILE 10 1HG2 ILE 10 -1.740 2.394 4.476 81 HG22 ILE 10 2HG2 ILE 10 -0.044 2.609 3.916 82 HG23 ILE 10 3HG2 ILE 10 -0.808 0.986 3.973 83 HD11 ILE 10 3HD1 ILE 10 -3.965 3.430 2.703 84 HD12 ILE 10 1HD1 ILE 10 -2.921 4.302 3.855 85 HD13 ILE 10 2HD1 ILE 10 -3.508 5.117 2.365 86 H GLY 11 H GLY 11 -1.373 -0.630 1.326 87 HA2 GLY 11 2HA GLY 11 0.635 -2.070 2.759 88 HA3 GLY 11 1HA GLY 11 -0.510 -2.841 1.616 89 H LYS 12 H LYS 12 0.602 -1.338 -0.631 90 HA LYS 12 HA LYS 12 3.451 -2.195 -0.890 91 HB2 LYS 12 2HB LYS 12 1.880 -4.136 -1.709 92 HB3 LYS 12 1HB LYS 12 1.405 -3.090 -3.042 93 HG2 LYS 12 1HG LYS 12 3.817 -3.030 -3.825 94 HG3 LYS 12 2HG LYS 12 4.302 -4.003 -2.435 95 HD2 LYS 12 1HD LYS 12 2.831 -5.888 -3.247 96 HD3 LYS 12 2HD LYS 12 2.330 -4.934 -4.634 97 HE2 LYS 12 2HE LYS 12 5.256 -5.784 -4.051 98 HE3 LYS 12 1HE LYS 12 4.148 -6.664 -5.098 99 HZ1 LYS 12 2HZ LYS 12 4.006 -4.754 -6.544 100 HZ3 LYS 12 1HZ LYS 12 5.556 -5.249 -6.380 101 H ASP 13 H ASP 13 2.582 0.284 -0.495 102 HA ASP 13 HA ASP 13 3.929 1.668 -2.782 103 HB2 ASP 13 1HB ASP 13 1.319 2.118 -2.450 104 HB3 ASP 13 2HB ASP 13 1.827 2.963 -1.042 105 HD2 ASP 13 HD2 ASP 13 1.930 2.834 -4.394 106 H VAL 14 H VAL 14 3.064 1.907 0.652 107 HA VAL 14 HA VAL 14 5.924 2.793 1.009 108 HB VAL 14 HB VAL 14 5.542 4.070 2.923 109 HG11 VAL 14 3HG2 VAL 14 5.551 5.116 0.675 110 HG12 VAL 14 1HG2 VAL 14 3.779 5.019 0.594 111 HG13 VAL 14 2HG2 VAL 14 4.558 6.069 1.823 112 HG21 VAL 14 1HG1 VAL 14 3.208 4.783 3.679 113 HG22 VAL 14 2HG1 VAL 14 2.495 3.657 2.481 114 HG23 VAL 14 3HG1 VAL 14 3.432 3.023 3.850 115 H TYR 15 H TYR 15 5.163 0.701 0.618 116 HA TYR 15 HA TYR 15 6.629 -0.990 2.651 117 HB2 TYR 15 1HB TYR 15 4.230 -1.693 2.829 118 HB3 TYR 15 2HB TYR 15 4.164 -1.902 1.096 119 HD1 TYR 15 HD1 TYR 15 5.871 -3.176 4.195 120 HD2 TYR 15 HD2 TYR 15 5.014 -3.993 0.062 121 HE1 TYR 15 HE1 TYR 15 6.783 -5.434 4.454 122 HE2 TYR 15 HE2 TYR 15 5.927 -6.247 0.321 123 HH TYR 15 HH TYR 15 7.230 -7.380 3.451 124 H ASP 16 H ASP 16 5.637 -0.361 -0.741 125 HA ASP 16 HA ASP 16 7.860 -2.030 -1.804 126 HB2 ASP 16 2HB ASP 16 5.651 -1.835 -3.086 127 HB3 ASP 16 1HB ASP 16 6.095 -0.170 -3.387 128 HD2 ASP 16 HD2 ASP 16 6.950 -3.416 -3.819 129 H LYS 17 H LYS 17 7.179 1.448 -1.220 130 HA LYS 17 HA LYS 17 9.832 2.267 -2.281 131 HB2 LYS 17 1HB LYS 17 7.746 3.849 -0.667 132 HB3 LYS 17 2HB LYS 17 9.264 4.531 -1.198 133 HG2 LYS 17 2HG LYS 17 7.101 3.468 -3.119 134 HG3 LYS 17 1HG LYS 17 7.284 5.140 -2.616 135 HD2 LYS 17 2HD LYS 17 9.610 5.204 -3.627 136 HD3 LYS 17 1HD LYS 17 9.410 3.536 -4.175 137 HE2 LYS 17 2HE LYS 17 7.410 4.231 -5.582 138 HE3 LYS 17 1HE LYS 17 7.609 5.904 -5.037 139 HZ1 LYS 17 2HZ LYS 17 9.652 4.341 -6.518 140 HZ3 LYS 17 1HZ LYS 17 9.836 5.886 -6.015 141 H VAL 18 H VAL 18 8.773 0.723 0.466 142 HA VAL 18 HA VAL 18 10.730 1.854 2.405 143 HB VAL 18 HB VAL 18 8.366 0.078 2.949 144 HG11 VAL 18 3HG2 VAL 18 10.475 0.589 5.028 145 HG12 VAL 18 1HG2 VAL 18 10.022 -0.976 4.276 146 HG13 VAL 18 2HG2 VAL 18 8.843 -0.126 5.281 147 HG21 VAL 18 1HG1 VAL 18 7.884 2.517 2.885 148 HG22 VAL 18 2HG1 VAL 18 7.638 1.841 4.504 149 HG23 VAL 18 3HG1 VAL 18 9.108 2.792 4.155 150 H LYS 19 H LYS 19 9.831 -1.287 1.037 151 HA LYS 19 HA LYS 19 12.212 -2.690 1.891 152 HB2 LYS 19 1HB LYS 19 10.066 -3.714 1.130 153 HB3 LYS 19 2HB LYS 19 10.361 -3.226 -0.523 154 HG2 LYS 19 2HG LYS 19 12.420 -5.003 0.920 155 HG3 LYS 19 1HG LYS 19 10.876 -5.700 0.468 156 HD2 LYS 19 2HD LYS 19 11.199 -5.136 -1.918 157 HD3 LYS 19 1HD LYS 19 12.722 -4.335 -1.599 158 HE2 LYS 19 2HE LYS 19 12.186 -7.338 -1.058 159 HE3 LYS 19 1HE LYS 19 12.912 -6.697 -2.530 160 HZ1 LYS 19 2HZ LYS 19 14.062 -6.371 0.183 161 HZ3 LYS 19 1HZ LYS 19 14.719 -5.784 -1.194 162 H GLU 20 H GLU 20 12.014 -0.173 -0.418 163 HA GLU 20 HA GLU 20 14.247 -1.066 -2.147 164 HB2 GLU 20 2HB GLU 20 12.092 -0.255 -3.197 165 HB3 GLU 20 1HB GLU 20 12.460 1.314 -2.527 166 HG2 GLU 20 2HG GLU 20 14.252 -0.245 -4.474 167 HG3 GLU 20 1HG GLU 20 12.993 0.877 -4.985 168 HE2 GLU 20 HE2 GLU 20 13.130 2.975 -4.250 169 HN1 NH2 21 2HN NH2 21 13.490 2.110 -0.808 170 HN2 NH2 21 1HN NH2 21 14.212 1.355 0.621 Start of MODEL 15 1 H1 ACE 1 3HA ACE 1 -12.887 -4.509 -3.341 2 H2 ACE 1 1HA ACE 1 -13.666 -4.698 -1.753 3 H3 ACE 1 2HA ACE 1 -11.908 -4.390 -1.860 4 H GLU 1 H GLU 1 -14.213 -2.851 -0.632 5 HA GLU 1 HA GLU 1 -14.675 -0.438 -1.946 6 HB2 GLU 1 1HB GLU 1 -14.761 -0.914 1.082 7 HB3 GLU 1 2HB GLU 1 -15.523 0.375 0.224 8 HG2 GLU 1 2HG GLU 1 -17.304 -0.954 0.577 9 HG3 GLU 1 1HG GLU 1 -16.929 -1.191 -1.120 10 HE2 GLU 1 HE2 GLU 1 -16.495 -4.182 1.627 11 H SER 2 H SER 2 -14.307 1.619 -0.250 12 HA SER 2 HA SER 2 -11.886 2.861 -1.055 13 HB2 SER 2 2HB SER 2 -13.987 4.002 -0.204 14 HB3 SER 2 1HB SER 2 -13.388 3.698 1.404 15 HG SER 2 HG SER 2 -12.014 5.099 -0.640 16 H ALA 3 H ALA 3 -12.575 1.630 2.127 17 HA ALA 3 HA ALA 3 -9.701 1.851 2.966 18 HB1 ALA 3 3HB ALA 3 -11.581 2.295 4.622 19 HB2 ALA 3 1HB ALA 3 -10.493 1.007 5.212 20 HB3 ALA 3 2HB ALA 3 -12.074 0.575 4.500 21 H LYS 4 H LYS 4 -10.653 0.019 1.049 22 HA LYS 4 HA LYS 4 -8.632 -2.076 1.460 23 HB2 LYS 4 1HB LYS 4 -11.102 -2.933 1.976 24 HB3 LYS 4 2HB LYS 4 -11.381 -2.819 0.243 25 HG2 LYS 4 1HG LYS 4 -9.596 -4.568 -0.153 26 HG3 LYS 4 2HG LYS 4 -9.208 -4.581 1.568 27 HD2 LYS 4 2HD LYS 4 -11.551 -5.412 2.092 28 HD3 LYS 4 1HD LYS 4 -11.956 -5.338 0.387 29 HE2 LYS 4 2HE LYS 4 -11.506 -7.644 0.851 30 HE3 LYS 4 1HE LYS 4 -10.150 -7.076 -0.119 31 HZ1 LYS 4 2HZ LYS 4 -8.853 -6.865 1.918 32 HZ3 LYS 4 1HZ LYS 4 -9.400 -8.393 1.721 33 H HIS 5 H HIS 5 -9.372 0.257 -0.246 34 HA HIS 5 HA HIS 5 -7.676 -0.479 -2.615 35 HB2 HIS 5 2HB HIS 5 -10.102 0.308 -3.135 36 HB3 HIS 5 1HB HIS 5 -9.695 1.874 -2.446 37 HD2 HIS 5 HD2 HIS 5 -8.547 -0.575 -5.297 38 HE1 HIS 5 HE1 HIS 5 -7.394 3.233 -6.512 39 HE2 HIS 5 HE2 HIS 5 -7.492 0.794 -7.316 40 H MET 6 H MET 6 -8.128 1.851 0.042 41 HA MET 6 HA MET 6 -5.653 3.340 -0.661 42 HB2 MET 6 1HB MET 6 -6.043 4.694 1.399 43 HB3 MET 6 2HB MET 6 -7.407 4.824 0.292 44 HG2 MET 6 1HG MET 6 -8.882 3.748 1.755 45 HG3 MET 6 2HG MET 6 -7.614 2.878 2.627 46 HE1 MET 6 3HE MET 6 -9.049 3.707 4.808 47 HE2 MET 6 1HE MET 6 -10.121 4.771 3.848 48 HE3 MET 6 2HE MET 6 -9.240 5.427 5.260 49 H PHE 7 H PHE 7 -6.916 1.060 1.781 50 HA PHE 7 HA PHE 7 -4.343 0.646 3.098 51 HB2 PHE 7 2HB PHE 7 -7.073 -0.617 3.065 52 HB3 PHE 7 1HB PHE 7 -5.839 -1.679 3.642 53 HD1 PHE 7 HD1 PHE 7 -4.493 -1.024 5.726 54 HD2 PHE 7 HD2 PHE 7 -7.844 1.323 4.390 55 HE1 PHE 7 HE1 PHE 7 -4.576 0.095 7.889 56 HE2 PHE 7 HE2 PHE 7 -7.928 2.439 6.550 57 HZ PHE 7 HZ PHE 7 -6.297 1.841 8.340 58 H ASP 8 H ASP 8 -6.007 -1.009 0.475 59 HA ASP 8 HA ASP 8 -4.145 -3.138 -0.074 60 HB2 ASP 8 2HB ASP 8 -6.386 -2.733 -1.186 61 HB3 ASP 8 1HB ASP 8 -5.658 -1.570 -2.253 62 HD2 ASP 8 HD2 ASP 8 -5.163 -5.550 -2.751 63 H ARG 9 H ARG 9 -4.235 0.148 -1.489 64 HA ARG 9 HA ARG 9 -1.634 -0.044 -2.835 65 HB2 ARG 9 1HB ARG 9 -3.464 2.351 -2.325 66 HB3 ARG 9 2HB ARG 9 -1.797 2.646 -2.749 67 HG2 ARG 9 1HG ARG 9 -3.067 2.758 -4.773 68 HG3 ARG 9 2HG ARG 9 -1.947 1.408 -4.850 69 HD2 ARG 9 1HD ARG 9 -3.907 -0.175 -4.301 70 HD3 ARG 9 2HD ARG 9 -5.001 1.218 -4.389 71 HH11 ARG 9 2HH1 ARG 9 -5.287 -1.363 -5.267 72 HH12 ARG 9 1HH1 ARG 9 -5.716 -2.074 -6.903 73 HH21 ARG 9 1HH2 ARG 9 -4.265 0.509 -8.658 74 HH22 ARG 9 2HH2 ARG 9 -5.175 -1.084 -8.692 75 H ILE 10 H ILE 10 -2.499 1.729 0.211 76 HA ILE 10 HA ILE 10 0.087 2.524 1.009 77 HB ILE 10 HB ILE 10 -2.424 1.670 2.416 78 HG12 ILE 10 2HG1 ILE 10 -1.124 4.443 2.201 79 HG13 ILE 10 1HG1 ILE 10 -2.238 3.814 1.010 80 HG21 ILE 10 1HG2 ILE 10 -0.101 2.773 4.020 81 HG22 ILE 10 2HG2 ILE 10 -1.794 2.561 4.586 82 HG23 ILE 10 3HG2 ILE 10 -0.846 1.145 4.140 83 HD11 ILE 10 3HD1 ILE 10 -3.592 5.174 2.369 84 HD12 ILE 10 1HD1 ILE 10 -4.015 3.500 2.802 85 HD13 ILE 10 2HD1 ILE 10 -2.974 4.448 3.893 86 H GLY 11 H GLY 11 -1.392 -0.582 1.565 87 HA2 GLY 11 1HA GLY 11 0.639 -1.921 3.068 88 HA3 GLY 11 2HA GLY 11 -0.506 -2.767 1.981 89 H LYS 12 H LYS 12 0.581 -1.381 -0.346 90 HA LYS 12 HA LYS 12 3.441 -2.223 -0.578 91 HB2 LYS 12 1HB LYS 12 1.850 -4.194 -1.309 92 HB3 LYS 12 2HB LYS 12 1.389 -3.203 -2.687 93 HG2 LYS 12 2HG LYS 12 3.807 -3.199 -3.461 94 HG3 LYS 12 1HG LYS 12 4.273 -4.113 -2.024 95 HD2 LYS 12 1HD LYS 12 2.794 -6.027 -2.773 96 HD3 LYS 12 2HD LYS 12 2.319 -5.100 -4.202 97 HE2 LYS 12 1HE LYS 12 4.748 -5.040 -4.970 98 HE3 LYS 12 2HE LYS 12 5.222 -5.970 -3.541 99 HZ1 LYS 12 2HZ LYS 12 3.751 -7.754 -4.299 100 HZ3 LYS 12 1HZ LYS 12 3.316 -6.895 -5.620 101 H ASP 13 H ASP 13 2.526 0.284 -0.297 102 HA ASP 13 HA ASP 13 3.862 1.566 -2.653 103 HB2 ASP 13 2HB ASP 13 1.266 2.042 -2.322 104 HB3 ASP 13 1HB ASP 13 1.777 2.936 -0.947 105 HD2 ASP 13 HD2 ASP 13 2.413 4.351 -4.685 106 H VAL 14 H VAL 14 3.037 1.981 0.779 107 HA VAL 14 HA VAL 14 5.909 2.874 1.044 108 HB VAL 14 HB VAL 14 5.560 4.233 2.914 109 HG11 VAL 14 3HG2 VAL 14 3.762 5.076 0.571 110 HG12 VAL 14 1HG2 VAL 14 5.534 5.183 0.630 111 HG13 VAL 14 2HG2 VAL 14 4.548 6.181 1.746 112 HG21 VAL 14 1HG1 VAL 14 3.474 3.214 3.918 113 HG22 VAL 14 2HG1 VAL 14 2.507 3.800 2.548 114 HG23 VAL 14 3HG1 VAL 14 3.245 4.967 3.689 115 H TYR 15 H TYR 15 5.126 0.755 0.766 116 HA TYR 15 HA TYR 15 6.620 -0.814 2.861 117 HB2 TYR 15 2HB TYR 15 4.224 -1.518 3.097 118 HB3 TYR 15 1HB TYR 15 4.167 -1.850 1.383 119 HD1 TYR 15 HD2 TYR 15 5.902 -2.876 4.564 120 HD2 TYR 15 HD1 TYR 15 5.017 -4.007 0.510 121 HE1 TYR 15 HE2 TYR 15 6.834 -5.102 4.983 122 HE2 TYR 15 HE1 TYR 15 5.952 -6.229 0.931 123 HH TYR 15 HH TYR 15 6.917 -7.588 2.412 124 H ASP 16 H ASP 16 5.654 -0.393 -0.532 125 HA ASP 16 HA ASP 16 7.988 -2.063 -1.386 126 HB2 ASP 16 1HB ASP 16 5.734 -2.186 -2.687 127 HB3 ASP 16 2HB ASP 16 6.127 -0.573 -3.238 128 HD2 ASP 16 HD2 ASP 16 6.976 -3.828 -3.236 129 H LYS 17 H LYS 17 7.125 1.385 -1.095 130 HA LYS 17 HA LYS 17 9.626 2.248 -2.397 131 HB2 LYS 17 1HB LYS 17 7.650 3.769 -0.593 132 HB3 LYS 17 2HB LYS 17 9.090 4.512 -1.264 133 HG2 LYS 17 1HG LYS 17 8.341 4.207 -3.578 134 HG3 LYS 17 2HG LYS 17 6.961 3.235 -3.080 135 HD2 LYS 17 1HD LYS 17 6.017 5.216 -1.804 136 HD3 LYS 17 2HD LYS 17 7.379 6.203 -2.351 137 HE2 LYS 17 1HE LYS 17 6.673 5.812 -4.772 138 HE3 LYS 17 2HE LYS 17 5.309 4.831 -4.210 139 HZ1 LYS 17 2HZ LYS 17 5.758 7.698 -3.591 140 HZ3 LYS 17 1HZ LYS 17 4.676 7.105 -4.664 141 H VAL 18 H VAL 18 8.881 0.895 0.777 142 HA VAL 18 HA VAL 18 11.233 2.130 2.054 143 HB VAL 18 HB VAL 18 10.642 1.375 4.064 144 HG11 VAL 18 3HG2 VAL 18 7.917 2.107 2.880 145 HG12 VAL 18 1HG2 VAL 18 8.326 2.219 4.604 146 HG13 VAL 18 2HG2 VAL 18 9.149 3.266 3.419 147 HG21 VAL 18 1HG1 VAL 18 8.709 -0.125 4.767 148 HG22 VAL 18 2HG1 VAL 18 8.676 -0.646 3.060 149 HG23 VAL 18 3HG1 VAL 18 10.125 -0.897 4.034 150 H LYS 19 H LYS 19 9.992 -1.059 1.396 151 HA LYS 19 HA LYS 19 12.414 -2.534 1.870 152 HB2 LYS 19 1HB LYS 19 10.092 -3.508 1.558 153 HB3 LYS 19 2HB LYS 19 10.207 -3.217 -0.166 154 HG2 LYS 19 1HG LYS 19 10.578 -5.550 0.263 155 HG3 LYS 19 2HG LYS 19 12.085 -4.883 -0.338 156 HD2 LYS 19 2HD LYS 19 12.987 -4.792 2.035 157 HD3 LYS 19 1HD LYS 19 11.450 -5.420 2.643 158 HE2 LYS 19 1HE LYS 19 11.794 -7.553 1.296 159 HE3 LYS 19 2HE LYS 19 13.330 -6.920 0.687 160 HZ1 LYS 19 2HZ LYS 19 14.114 -6.798 2.986 161 HZ3 LYS 19 1HZ LYS 19 12.695 -7.383 3.549 162 H GLU 20 H GLU 20 11.949 -0.288 -0.636 163 HA GLU 20 HA GLU 20 13.865 -1.486 -2.564 164 HB2 GLU 20 1HB GLU 20 11.699 -0.744 -3.463 165 HB3 GLU 20 2HB GLU 20 12.042 0.873 -2.887 166 HG2 GLU 20 2HG GLU 20 13.995 1.061 -4.465 167 HG3 GLU 20 1HG GLU 20 13.736 -0.598 -5.005 168 HE2 GLU 20 HE2 GLU 20 11.978 -1.069 -6.118 169 HN1 NH2 21 2HN NH2 21 13.469 1.877 -1.559 170 HN2 NH2 21 1HN NH2 21 14.328 1.244 -0.147 Start of MODEL 16 1 H1 ACE 1 3HA ACE 1 -13.837 -4.033 1.475 2 H2 ACE 1 1HA ACE 1 -13.552 -4.412 -0.240 3 H3 ACE 1 2HA ACE 1 -15.188 -3.956 0.320 4 H GLU 1 H GLU 1 -14.985 -2.313 -1.372 5 HA GLU 1 HA GLU 1 -14.171 -0.365 -2.552 6 HB2 GLU 1 2HB GLU 1 -15.516 0.137 0.126 7 HB3 GLU 1 1HB GLU 1 -15.533 1.268 -1.222 8 HG2 GLU 1 1HG GLU 1 -16.942 -1.387 -1.138 9 HG3 GLU 1 2HG GLU 1 -17.627 0.244 -1.045 10 HE2 GLU 1 HE2 GLU 1 -16.747 -1.445 -4.595 11 H SER 2 H SER 2 -14.088 1.849 -0.681 12 HA SER 2 HA SER 2 -11.498 2.941 -1.092 13 HB2 SER 2 2HB SER 2 -13.599 4.133 -0.268 14 HB3 SER 2 1HB SER 2 -13.147 3.613 1.327 15 HG SER 2 HG SER 2 -12.353 5.680 0.822 16 H ALA 3 H ALA 3 -12.559 1.283 1.753 17 HA ALA 3 HA ALA 3 -9.826 1.311 2.947 18 HB1 ALA 3 3HB ALA 3 -12.328 -0.203 3.974 19 HB2 ALA 3 1HB ALA 3 -11.902 1.479 4.425 20 HB3 ALA 3 2HB ALA 3 -10.856 0.125 4.935 21 H LYS 4 H LYS 4 -10.552 -0.246 0.700 22 HA LYS 4 HA LYS 4 -8.447 -2.266 0.982 23 HB2 LYS 4 2HB LYS 4 -10.901 -3.331 1.334 24 HB3 LYS 4 1HB LYS 4 -11.063 -3.151 -0.409 25 HG2 LYS 4 1HG LYS 4 -9.028 -4.667 -0.710 26 HG3 LYS 4 2HG LYS 4 -8.876 -4.821 1.032 27 HD2 LYS 4 2HD LYS 4 -11.351 -5.704 -0.599 28 HD3 LYS 4 1HD LYS 4 -10.000 -6.756 -0.198 29 HE2 LYS 4 1HE LYS 4 -10.448 -6.466 2.275 30 HE3 LYS 4 2HE LYS 4 -11.814 -5.403 1.913 31 HZ1 LYS 4 2HZ LYS 4 -12.502 -7.669 2.304 32 HZ3 LYS 4 1HZ LYS 4 -11.567 -8.241 1.092 33 H HIS 5 H HIS 5 -9.246 0.154 -0.472 34 HA HIS 5 HA HIS 5 -7.599 -0.339 -2.950 35 HB2 HIS 5 1HB HIS 5 -9.704 1.902 -2.541 36 HB3 HIS 5 2HB HIS 5 -8.649 1.793 -3.936 37 HD2 HIS 5 HD2 HIS 5 -9.199 -1.601 -4.271 38 HE1 HIS 5 HE1 HIS 5 -12.989 -0.248 -5.326 39 HE2 HIS 5 HE2 HIS 5 -11.459 -2.312 -5.459 40 H MET 6 H MET 6 -8.116 1.901 -0.181 41 HA MET 6 HA MET 6 -5.606 3.358 -0.794 42 HB2 MET 6 1HB MET 6 -7.244 3.605 1.821 43 HB3 MET 6 2HB MET 6 -6.031 4.709 1.199 44 HG2 MET 6 2HG MET 6 -7.932 4.732 -0.875 45 HG3 MET 6 1HG MET 6 -8.953 4.489 0.534 46 HE1 MET 6 3HE MET 6 -10.086 6.950 -0.079 47 HE2 MET 6 1HE MET 6 -9.114 8.444 -0.216 48 HE3 MET 6 2HE MET 6 -8.915 7.138 -1.421 49 H PHE 7 H PHE 7 -6.893 0.936 1.516 50 HA PHE 7 HA PHE 7 -4.333 0.495 2.867 51 HB2 PHE 7 2HB PHE 7 -7.027 -0.864 2.712 52 HB3 PHE 7 1HB PHE 7 -5.769 -1.860 3.322 53 HD1 PHE 7 HD1 PHE 7 -4.607 -1.224 5.510 54 HD2 PHE 7 HD2 PHE 7 -7.921 1.064 3.996 55 HE1 PHE 7 HE1 PHE 7 -4.879 -0.167 7.692 56 HE2 PHE 7 HE2 PHE 7 -8.198 2.114 6.174 57 HZ PHE 7 HZ PHE 7 -6.682 1.512 8.062 58 H ASP 8 H ASP 8 -5.960 -1.009 0.124 59 HA ASP 8 HA ASP 8 -4.080 -3.115 -0.484 60 HB2 ASP 8 1HB ASP 8 -6.287 -2.697 -1.593 61 HB3 ASP 8 2HB ASP 8 -5.579 -1.481 -2.616 62 HD2 ASP 8 HD2 ASP 8 -4.217 -2.069 -4.120 63 H ARG 9 H ARG 9 -4.177 0.231 -1.749 64 HA ARG 9 HA ARG 9 -1.574 0.168 -3.088 65 HB2 ARG 9 1HB ARG 9 -3.094 2.666 -2.127 66 HB3 ARG 9 2HB ARG 9 -1.664 2.720 -3.135 67 HG2 ARG 9 2HG ARG 9 -4.376 1.509 -3.984 68 HG3 ARG 9 1HG ARG 9 -3.775 3.101 -4.368 69 HD2 ARG 9 2HD ARG 9 -3.356 1.940 -6.346 70 HD3 ARG 9 1HD ARG 9 -1.764 1.993 -5.587 71 HH11 ARG 9 1HH2 ARG 9 -1.503 0.977 -7.619 72 HH12 ARG 9 2HH2 ARG 9 -1.096 -0.685 -8.283 73 HH21 ARG 9 1HH1 ARG 9 -2.639 -2.344 -5.687 74 HH22 ARG 9 2HH1 ARG 9 -1.698 -2.439 -7.259 75 H ILE 10 H ILE 10 -2.452 1.726 0.057 76 HA ILE 10 HA ILE 10 0.133 2.460 0.925 77 HB ILE 10 HB ILE 10 -2.401 1.544 2.254 78 HG12 ILE 10 1HG1 ILE 10 -1.088 4.320 2.207 79 HG13 ILE 10 2HG1 ILE 10 -2.188 3.764 0.970 80 HG21 ILE 10 1HG2 ILE 10 -0.846 0.916 3.962 81 HG22 ILE 10 2HG2 ILE 10 -0.087 2.541 3.938 82 HG23 ILE 10 3HG2 ILE 10 -1.788 2.313 4.476 83 HD11 ILE 10 3HD1 ILE 10 -3.996 3.365 2.700 84 HD12 ILE 10 1HD1 ILE 10 -2.968 4.227 3.872 85 HD13 ILE 10 2HD1 ILE 10 -3.546 5.059 2.389 86 H GLY 11 H GLY 11 -1.375 -0.661 1.281 87 HA2 GLY 11 2HA GLY 11 0.612 -2.119 2.724 88 HA3 GLY 11 1HA GLY 11 -0.507 -2.874 1.549 89 H LYS 12 H LYS 12 0.629 -1.338 -0.657 90 HA LYS 12 HA LYS 12 3.487 -2.172 -0.885 91 HB2 LYS 12 1HB LYS 12 1.951 -4.112 -1.729 92 HB3 LYS 12 2HB LYS 12 1.485 -3.077 -3.070 93 HG2 LYS 12 2HG LYS 12 3.858 -3.003 -3.864 94 HG3 LYS 12 1HG LYS 12 4.417 -3.880 -2.451 95 HD2 LYS 12 2HD LYS 12 2.453 -5.023 -4.546 96 HD3 LYS 12 1HD LYS 12 4.201 -5.206 -4.618 97 HE2 LYS 12 1HE LYS 12 4.194 -6.434 -2.392 98 HE3 LYS 12 2HE LYS 12 2.432 -6.297 -2.324 99 HZ1 LYS 12 2HZ LYS 12 2.283 -7.556 -4.367 100 HZ3 LYS 12 1HZ LYS 12 3.081 -8.400 -3.217 101 H ASP 13 H ASP 13 2.602 0.290 -0.468 102 HA ASP 13 HA ASP 13 3.965 1.720 -2.717 103 HB2 ASP 13 1HB ASP 13 1.365 2.170 -2.408 104 HB3 ASP 13 2HB ASP 13 1.846 2.978 -0.969 105 HD2 ASP 13 HD2 ASP 13 3.153 5.802 -2.499 106 H VAL 14 H VAL 14 3.065 1.889 0.716 107 HA VAL 14 HA VAL 14 5.921 2.775 1.118 108 HB VAL 14 HB VAL 14 5.516 3.984 3.075 109 HG11 VAL 14 1HG1 VAL 14 3.775 4.995 0.756 110 HG12 VAL 14 2HG1 VAL 14 4.526 6.011 2.029 111 HG13 VAL 14 3HG1 VAL 14 5.545 5.105 0.867 112 HG21 VAL 14 3HG2 VAL 14 3.172 4.653 3.832 113 HG22 VAL 14 1HG2 VAL 14 2.476 3.568 2.588 114 HG23 VAL 14 2HG2 VAL 14 3.404 2.889 3.942 115 H TYR 15 H TYR 15 5.190 0.691 0.661 116 HA TYR 15 HA TYR 15 6.665 -1.040 2.645 117 HB2 TYR 15 2HB TYR 15 4.320 -1.831 2.839 118 HB3 TYR 15 1HB TYR 15 4.197 -1.938 1.100 119 HD1 TYR 15 HD2 TYR 15 6.094 -3.355 4.040 120 HD2 TYR 15 HD1 TYR 15 4.987 -3.959 -0.072 121 HE1 TYR 15 HE2 TYR 15 7.149 -5.561 4.080 122 HE2 TYR 15 HE1 TYR 15 6.045 -6.163 -0.030 123 HH TYR 15 HH TYR 15 7.186 -7.651 1.176 124 H ASP 16 H ASP 16 5.668 -0.325 -0.734 125 HA ASP 16 HA ASP 16 7.925 -1.921 -1.857 126 HB2 ASP 16 2HB ASP 16 5.731 -1.725 -3.138 127 HB3 ASP 16 1HB ASP 16 6.111 -0.030 -3.349 128 HD2 ASP 16 HD2 ASP 16 8.340 -0.516 -5.942 129 H LYS 17 H LYS 17 7.200 1.514 -1.140 130 HA LYS 17 HA LYS 17 9.819 2.451 -2.175 131 HB2 LYS 17 2HB LYS 17 7.709 3.846 -0.418 132 HB3 LYS 17 1HB LYS 17 9.182 4.624 -0.964 133 HG2 LYS 17 1HG LYS 17 8.533 4.498 -3.326 134 HG3 LYS 17 2HG LYS 17 7.138 3.486 -2.963 135 HD2 LYS 17 1HD LYS 17 6.134 5.360 -1.572 136 HD3 LYS 17 2HD LYS 17 7.500 6.394 -2.008 137 HE2 LYS 17 1HE LYS 17 6.870 6.171 -4.469 138 HE3 LYS 17 2HE LYS 17 5.509 5.129 -4.023 139 HZ1 LYS 17 2HZ LYS 17 5.880 7.950 -3.182 140 HZ3 LYS 17 1HZ LYS 17 4.847 7.419 -4.332 141 H VAL 18 H VAL 18 8.804 0.757 0.523 142 HA VAL 18 HA VAL 18 10.770 1.817 2.493 143 HB VAL 18 HB VAL 18 8.400 0.031 2.984 144 HG11 VAL 18 1HG1 VAL 18 10.498 0.490 5.084 145 HG12 VAL 18 2HG1 VAL 18 10.051 -1.055 4.287 146 HG13 VAL 18 3HG1 VAL 18 8.865 -0.234 5.308 147 HG21 VAL 18 3HG2 VAL 18 7.661 1.749 4.577 148 HG22 VAL 18 1HG2 VAL 18 7.906 2.463 2.976 149 HG23 VAL 18 2HG2 VAL 18 9.126 2.717 4.255 150 H LYS 19 H LYS 19 9.850 -1.279 1.037 151 HA LYS 19 HA LYS 19 12.238 -2.701 1.862 152 HB2 LYS 19 1HB LYS 19 9.976 -3.640 1.105 153 HB3 LYS 19 2HB LYS 19 10.414 -3.264 -0.558 154 HG2 LYS 19 2HG LYS 19 12.333 -4.898 -0.407 155 HG3 LYS 19 1HG LYS 19 11.994 -5.162 1.307 156 HD2 LYS 19 2HD LYS 19 9.691 -6.049 0.708 157 HD3 LYS 19 1HD LYS 19 10.043 -5.797 -1.005 158 HE2 LYS 19 2HE LYS 19 11.979 -7.439 -0.851 159 HE3 LYS 19 1HE LYS 19 11.638 -7.681 0.870 160 HZ1 LYS 19 2HZ LYS 19 9.458 -8.518 0.286 161 HZ3 LYS 19 1HZ LYS 19 10.631 -9.391 -0.446 162 H GLU 20 H GLU 20 12.047 -0.155 -0.365 163 HA GLU 20 HA GLU 20 14.183 -1.086 -2.199 164 HB2 GLU 20 1HB GLU 20 12.090 -0.245 -3.228 165 HB3 GLU 20 2HB GLU 20 12.362 1.285 -2.426 166 HG2 GLU 20 1HG GLU 20 14.471 1.656 -3.759 167 HG3 GLU 20 2HG GLU 20 14.269 0.079 -4.525 168 HE2 GLU 20 HE2 GLU 20 13.047 3.201 -4.147 169 HN1 NH2 21 2HN NH2 21 14.324 1.313 0.587 170 HN2 NH2 21 1HN NH2 21 13.570 2.100 -0.809 Start of MODEL 17 1 H1 ACE 1 3HA ACE 1 -12.596 -4.903 -2.060 2 H2 ACE 1 1HA ACE 1 -13.042 -4.583 -0.368 3 H3 ACE 1 2HA ACE 1 -14.313 -4.739 -1.616 4 H GLU 1 H GLU 1 -14.634 -2.595 -0.335 5 HA GLU 1 HA GLU 1 -14.458 -0.460 -2.140 6 HB2 GLU 1 2HB GLU 1 -15.265 -0.565 0.829 7 HB3 GLU 1 1HB GLU 1 -15.553 0.833 -0.162 8 HG2 GLU 1 1HG GLU 1 -16.942 -0.250 -1.744 9 HG3 GLU 1 2HG GLU 1 -16.678 -1.845 -1.023 10 HE2 GLU 1 HE2 GLU 1 -18.849 -1.397 1.647 11 H SER 2 H SER 2 -14.173 1.744 -0.433 12 HA SER 2 HA SER 2 -11.634 2.859 -1.003 13 HB2 SER 2 2HB SER 2 -13.749 4.045 -0.210 14 HB3 SER 2 1HB SER 2 -13.228 3.668 1.406 15 HG SER 2 HG SER 2 -11.718 5.082 -0.534 16 H ALA 3 H ALA 3 -12.582 1.413 2.008 17 HA ALA 3 HA ALA 3 -9.824 1.573 3.117 18 HB1 ALA 3 3HB ALA 3 -11.868 1.801 4.625 19 HB2 ALA 3 1HB ALA 3 -10.781 0.508 5.203 20 HB3 ALA 3 2HB ALA 3 -12.267 0.083 4.303 21 H LYS 4 H LYS 4 -10.557 -0.141 0.993 22 HA LYS 4 HA LYS 4 -8.417 -2.109 1.344 23 HB2 LYS 4 1HB LYS 4 -10.762 -3.229 1.899 24 HB3 LYS 4 2HB LYS 4 -11.136 -3.026 0.198 25 HG2 LYS 4 2HG LYS 4 -10.507 -5.335 0.613 26 HG3 LYS 4 1HG LYS 4 -9.273 -4.627 -0.408 27 HD2 LYS 4 2HD LYS 4 -7.784 -4.313 1.672 28 HD3 LYS 4 1HD LYS 4 -9.058 -5.028 2.646 29 HE2 LYS 4 1HE LYS 4 -7.450 -6.768 2.267 30 HE3 LYS 4 2HE LYS 4 -8.856 -7.196 1.297 31 HZ1 LYS 4 2HZ LYS 4 -6.402 -5.859 0.277 32 HZ3 LYS 4 1HZ LYS 4 -7.697 -6.248 -0.641 33 H HIS 5 H HIS 5 -9.271 0.203 -0.218 34 HA HIS 5 HA HIS 5 -7.665 -0.388 -2.694 35 HB2 HIS 5 1HB HIS 5 -9.879 1.751 -2.280 36 HB3 HIS 5 2HB HIS 5 -8.786 1.798 -3.644 37 HD2 HIS 5 HD2 HIS 5 -8.864 -1.462 -4.361 38 HE1 HIS 5 HE1 HIS 5 -12.769 -0.515 -5.434 39 HE2 HIS 5 HE2 HIS 5 -10.932 -2.277 -5.805 40 H MET 6 H MET 6 -8.148 1.982 -0.044 41 HA MET 6 HA MET 6 -5.653 3.420 -0.762 42 HB2 MET 6 1HB MET 6 -7.243 3.805 1.865 43 HB3 MET 6 2HB MET 6 -6.067 4.887 1.146 44 HG2 MET 6 1HG MET 6 -8.040 4.769 -0.871 45 HG3 MET 6 2HG MET 6 -9.001 4.572 0.582 46 HE1 MET 6 3HE MET 6 -5.782 6.792 -0.539 47 HE2 MET 6 1HE MET 6 -7.131 7.089 -1.680 48 HE3 MET 6 2HE MET 6 -6.595 8.384 -0.569 49 H PHE 7 H PHE 7 -6.902 1.132 1.700 50 HA PHE 7 HA PHE 7 -4.320 0.764 3.032 51 HB2 PHE 7 2HB PHE 7 -7.014 -0.601 3.001 52 HB3 PHE 7 1HB PHE 7 -5.745 -1.551 3.657 53 HD1 PHE 7 HD1 PHE 7 -7.904 1.399 4.172 54 HD2 PHE 7 HD2 PHE 7 -4.554 -0.767 5.783 55 HE1 PHE 7 HE1 PHE 7 -8.158 2.586 6.281 56 HE2 PHE 7 HE2 PHE 7 -4.802 0.427 7.895 57 HZ PHE 7 HZ PHE 7 -6.611 2.116 8.182 58 H ASP 8 H ASP 8 -5.998 -0.898 0.409 59 HA ASP 8 HA ASP 8 -4.133 -3.039 -0.102 60 HB2 ASP 8 1HB ASP 8 -6.364 -2.669 -1.205 61 HB3 ASP 8 2HB ASP 8 -5.651 -1.527 -2.306 62 HD2 ASP 8 HD2 ASP 8 -5.754 -4.721 -1.227 63 H ARG 9 H ARG 9 -4.242 0.235 -1.549 64 HA ARG 9 HA ARG 9 -1.673 0.113 -2.944 65 HB2 ARG 9 1HB ARG 9 -3.318 2.572 -2.078 66 HB3 ARG 9 2HB ARG 9 -1.785 2.721 -2.925 67 HG2 ARG 9 1HG ARG 9 -2.649 1.443 -4.882 68 HG3 ARG 9 2HG ARG 9 -4.198 1.193 -4.079 69 HD2 ARG 9 2HD ARG 9 -4.574 3.721 -4.016 70 HD3 ARG 9 1HD ARG 9 -3.022 3.958 -4.803 71 HH11 ARG 9 2HH2 ARG 9 -6.399 2.930 -4.419 72 HH12 ARG 9 1HH2 ARG 9 -7.678 2.702 -5.715 73 HH21 ARG 9 2HH1 ARG 9 -5.410 2.871 -8.299 74 HH22 ARG 9 1HH1 ARG 9 -7.154 2.671 -7.762 75 H ILE 10 H ILE 10 -2.483 1.834 0.133 76 HA ILE 10 HA ILE 10 0.115 2.607 0.922 77 HB ILE 10 HB ILE 10 -2.399 1.772 2.336 78 HG12 ILE 10 2HG1 ILE 10 -1.080 4.535 2.120 79 HG13 ILE 10 1HG1 ILE 10 -2.200 3.916 0.929 80 HG21 ILE 10 1HG2 ILE 10 -1.749 2.659 4.504 81 HG22 ILE 10 2HG2 ILE 10 -0.056 2.853 3.927 82 HG23 ILE 10 3HG2 ILE 10 -0.818 1.233 4.051 83 HD11 ILE 10 3HD1 ILE 10 -3.533 5.293 2.298 84 HD12 ILE 10 1HD1 ILE 10 -3.984 3.620 2.704 85 HD13 ILE 10 2HD1 ILE 10 -2.936 4.538 3.815 86 H GLY 11 H GLY 11 -1.387 -0.485 1.468 87 HA2 GLY 11 1HA GLY 11 0.626 -1.862 2.957 88 HA3 GLY 11 2HA GLY 11 -0.518 -2.681 1.849 89 H LYS 12 H LYS 12 0.568 -1.289 -0.474 90 HA LYS 12 HA LYS 12 3.420 -2.178 -0.727 91 HB2 LYS 12 1HB LYS 12 1.238 -3.119 -2.733 92 HB3 LYS 12 2HB LYS 12 2.966 -3.285 -3.004 93 HG2 LYS 12 2HG LYS 12 3.164 -4.782 -0.974 94 HG3 LYS 12 1HG LYS 12 1.414 -4.697 -0.759 95 HD2 LYS 12 2HD LYS 12 1.072 -5.683 -3.060 96 HD3 LYS 12 1HD LYS 12 2.824 -5.771 -3.285 97 HE2 LYS 12 2HE LYS 12 3.003 -7.340 -1.289 98 HE3 LYS 12 1HE LYS 12 1.250 -7.253 -1.063 99 HZ1 LYS 12 2HZ LYS 12 2.605 -8.244 -3.512 100 HZ3 LYS 12 1HZ LYS 12 0.985 -8.164 -3.304 101 H ASP 13 H ASP 13 2.550 0.343 -0.388 102 HA ASP 13 HA ASP 13 3.883 1.633 -2.747 103 HB2 ASP 13 1HB ASP 13 1.293 2.124 -2.397 104 HB3 ASP 13 2HB ASP 13 1.822 3.008 -1.019 105 HD2 ASP 13 HD2 ASP 13 1.887 2.776 -4.366 106 H VAL 14 H VAL 14 3.086 2.002 0.689 107 HA VAL 14 HA VAL 14 5.963 2.870 0.959 108 HB VAL 14 HB VAL 14 5.634 4.208 2.842 109 HG11 VAL 14 1HG1 VAL 14 5.599 5.184 0.563 110 HG12 VAL 14 2HG1 VAL 14 3.825 5.099 0.524 111 HG13 VAL 14 3HG1 VAL 14 4.638 6.180 1.702 112 HG21 VAL 14 3HG2 VAL 14 2.574 3.805 2.480 113 HG22 VAL 14 1HG2 VAL 14 3.537 3.204 3.845 114 HG23 VAL 14 2HG2 VAL 14 3.322 4.960 3.628 115 H TYR 15 H TYR 15 5.172 0.768 0.651 116 HA TYR 15 HA TYR 15 6.680 -0.850 2.700 117 HB2 TYR 15 2HB TYR 15 4.304 -1.583 2.963 118 HB3 TYR 15 1HB TYR 15 4.194 -1.829 1.235 119 HD1 TYR 15 HD2 TYR 15 5.987 -3.044 4.318 120 HD2 TYR 15 HD1 TYR 15 5.053 -3.916 0.213 121 HE1 TYR 15 HE2 TYR 15 7.001 -5.260 4.558 122 HE2 TYR 15 HE1 TYR 15 6.067 -6.130 0.456 123 HH TYR 15 HH TYR 15 7.525 -7.180 3.543 124 H ASP 16 H ASP 16 5.604 -0.331 -0.694 125 HA ASP 16 HA ASP 16 7.796 -2.036 -1.769 126 HB2 ASP 16 2HB ASP 16 5.591 -1.901 -3.016 127 HB3 ASP 16 1HB ASP 16 5.959 -0.215 -3.318 128 HD2 ASP 16 HD2 ASP 16 8.102 -0.812 -5.954 129 H LYS 17 H LYS 17 7.172 1.464 -1.259 130 HA LYS 17 HA LYS 17 9.818 2.198 -2.398 131 HB2 LYS 17 2HB LYS 17 7.794 3.880 -0.808 132 HB3 LYS 17 1HB LYS 17 9.319 4.505 -1.378 133 HG2 LYS 17 1HG LYS 17 7.015 3.515 -3.144 134 HG3 LYS 17 2HG LYS 17 7.456 5.178 -2.842 135 HD2 LYS 17 2HD LYS 17 9.128 3.125 -4.441 136 HD3 LYS 17 1HD LYS 17 8.109 4.385 -5.083 137 HE2 LYS 17 1HE LYS 17 10.243 5.309 -5.335 138 HE3 LYS 17 2HE LYS 17 9.631 6.146 -3.912 139 HZ1 LYS 17 2HZ LYS 17 11.451 3.790 -3.891 140 HZ3 LYS 17 1HZ LYS 17 10.902 4.549 -2.551 141 H VAL 18 H VAL 18 8.795 0.763 0.414 142 HA VAL 18 HA VAL 18 10.829 1.906 2.266 143 HB VAL 18 HB VAL 18 8.438 0.207 2.927 144 HG11 VAL 18 1HG1 VAL 18 10.587 0.776 4.946 145 HG12 VAL 18 2HG1 VAL 18 8.947 0.102 5.255 146 HG13 VAL 18 3HG1 VAL 18 10.096 -0.813 4.272 147 HG21 VAL 18 3HG2 VAL 18 9.241 2.964 3.985 148 HG22 VAL 18 1HG2 VAL 18 7.766 2.052 4.411 149 HG23 VAL 18 2HG2 VAL 18 7.985 2.643 2.756 150 H LYS 19 H LYS 19 9.815 -1.255 1.031 151 HA LYS 19 HA LYS 19 12.182 -2.680 1.915 152 HB2 LYS 19 1HB LYS 19 9.884 -3.607 1.254 153 HB3 LYS 19 2HB LYS 19 10.307 -3.356 -0.436 154 HG2 LYS 19 2HG LYS 19 12.184 -5.027 -0.200 155 HG3 LYS 19 1HG LYS 19 11.866 -5.164 1.532 156 HD2 LYS 19 1HD LYS 19 9.531 -6.026 1.031 157 HD3 LYS 19 2HD LYS 19 9.862 -5.904 -0.701 158 HE2 LYS 19 1HE LYS 19 11.755 -7.584 -0.459 159 HE3 LYS 19 2HE LYS 19 11.437 -7.696 1.279 160 HZ1 LYS 19 2HZ LYS 19 10.375 -9.460 0.037 161 HZ3 LYS 19 1HZ LYS 19 9.531 -8.405 -0.883 162 H GLU 20 H GLU 20 12.016 -0.278 -0.470 163 HA GLU 20 HA GLU 20 14.071 -1.382 -2.304 164 HB2 GLU 20 1HB GLU 20 11.993 -0.471 -3.316 165 HB3 GLU 20 2HB GLU 20 12.362 1.057 -2.565 166 HG2 GLU 20 1HG GLU 20 12.953 1.222 -4.890 167 HG3 GLU 20 2HG GLU 20 14.432 1.308 -3.947 168 HE2 GLU 20 HE2 GLU 20 13.676 -1.776 -6.474 169 HN1 NH2 21 2HN NH2 21 14.385 1.103 0.377 170 HN2 NH2 21 1HN NH2 21 13.688 1.896 -1.042 Start of MODEL 18 1 H1 ACE 1 3HA ACE 1 -12.559 -4.897 -2.274 2 H2 ACE 1 1HA ACE 1 -14.259 -4.758 -1.762 3 H3 ACE 1 2HA ACE 1 -12.944 -4.615 -0.560 4 H GLU 1 H GLU 1 -14.579 -2.656 -0.461 5 HA GLU 1 HA GLU 1 -14.471 -0.488 -2.234 6 HB2 GLU 1 1HB GLU 1 -15.286 -0.577 0.730 7 HB3 GLU 1 2HB GLU 1 -15.627 0.737 -0.347 8 HG2 GLU 1 2HG GLU 1 -17.621 -0.336 -0.353 9 HG3 GLU 1 1HG GLU 1 -16.916 -0.733 -1.907 10 HE2 GLU 1 HE2 GLU 1 -17.534 -3.560 0.968 11 H SER 2 H SER 2 -14.210 1.741 -0.492 12 HA SER 2 HA SER 2 -11.670 2.842 -1.036 13 HB2 SER 2 2HB SER 2 -13.792 4.025 -0.249 14 HB3 SER 2 1HB SER 2 -13.275 3.642 1.368 15 HG SER 2 HG SER 2 -12.551 5.679 0.678 16 H ALA 3 H ALA 3 -12.640 1.394 1.970 17 HA ALA 3 HA ALA 3 -9.889 1.535 3.091 18 HB1 ALA 3 3HB ALA 3 -10.859 0.442 5.160 19 HB2 ALA 3 1HB ALA 3 -12.334 0.017 4.243 20 HB3 ALA 3 2HB ALA 3 -11.951 1.733 4.588 21 H LYS 4 H LYS 4 -10.616 -0.174 0.949 22 HA LYS 4 HA LYS 4 -8.479 -2.159 1.297 23 HB2 LYS 4 1HB LYS 4 -11.306 -2.936 0.293 24 HB3 LYS 4 2HB LYS 4 -9.939 -3.988 0.017 25 HG2 LYS 4 2HG LYS 4 -11.107 -3.268 2.767 26 HG3 LYS 4 1HG LYS 4 -11.373 -4.760 1.898 27 HD2 LYS 4 1HD LYS 4 -8.641 -3.820 2.986 28 HD3 LYS 4 2HD LYS 4 -9.728 -4.947 3.781 29 HE2 LYS 4 2HE LYS 4 -9.502 -6.568 1.829 30 HE3 LYS 4 1HE LYS 4 -8.371 -5.455 1.045 31 HZ1 LYS 4 2HZ LYS 4 -7.204 -7.129 2.263 32 HZ3 LYS 4 1HZ LYS 4 -6.898 -5.669 2.933 33 H HIS 5 H HIS 5 -9.306 0.197 -0.251 34 HA HIS 5 HA HIS 5 -7.654 -0.386 -2.702 35 HB2 HIS 5 2HB HIS 5 -9.848 1.779 -2.326 36 HB3 HIS 5 1HB HIS 5 -8.720 1.808 -3.666 37 HD2 HIS 5 HD2 HIS 5 -8.819 -1.419 -4.431 38 HE1 HIS 5 HE1 HIS 5 -12.707 -0.440 -5.540 39 HE2 HIS 5 HE2 HIS 5 -10.870 -2.201 -5.918 40 H MET 6 H MET 6 -8.180 1.970 -0.043 41 HA MET 6 HA MET 6 -5.684 3.422 -0.716 42 HB2 MET 6 2HB MET 6 -7.272 3.769 1.916 43 HB3 MET 6 1HB MET 6 -6.114 4.868 1.194 44 HG2 MET 6 2HG MET 6 -8.081 4.782 -0.807 45 HG3 MET 6 1HG MET 6 -9.049 4.499 0.626 46 HE1 MET 6 3HE MET 6 -5.904 6.835 -0.405 47 HE2 MET 6 1HE MET 6 -6.720 8.424 -0.305 48 HE3 MET 6 2HE MET 6 -7.267 7.216 -1.504 49 H PHE 7 H PHE 7 -6.942 1.080 1.684 50 HA PHE 7 HA PHE 7 -4.377 0.728 3.061 51 HB2 PHE 7 1HB PHE 7 -7.068 -0.640 2.974 52 HB3 PHE 7 2HB PHE 7 -5.806 -1.615 3.619 53 HD1 PHE 7 HD1 PHE 7 -7.956 1.336 4.182 54 HD2 PHE 7 HD2 PHE 7 -4.633 -0.888 5.771 55 HE1 PHE 7 HE1 PHE 7 -8.220 2.476 6.316 56 HE2 PHE 7 HE2 PHE 7 -4.893 0.259 7.909 57 HZ PHE 7 HZ PHE 7 -6.694 1.952 8.218 58 H ASP 8 H ASP 8 -6.001 -0.909 0.395 59 HA ASP 8 HA ASP 8 -4.103 -3.024 -0.123 60 HB2 ASP 8 2HB ASP 8 -6.322 -2.672 -1.245 61 HB3 ASP 8 1HB ASP 8 -5.623 -1.503 -2.324 62 HD2 ASP 8 HD2 ASP 8 -4.221 -2.155 -3.781 63 H ARG 9 H ARG 9 -4.239 0.261 -1.536 64 HA ARG 9 HA ARG 9 -1.656 0.194 -2.906 65 HB2 ARG 9 2HB ARG 9 -3.348 2.612 -2.017 66 HB3 ARG 9 1HB ARG 9 -1.821 2.801 -2.865 67 HG2 ARG 9 2HG ARG 9 -2.638 1.569 -4.838 68 HG3 ARG 9 1HG ARG 9 -4.161 1.182 -4.064 69 HD2 ARG 9 1HD ARG 9 -3.214 4.065 -4.690 70 HD3 ARG 9 2HD ARG 9 -4.231 3.089 -5.755 71 HH11 ARG 9 1HH2 ARG 9 -4.853 5.341 -5.888 72 HH12 ARG 9 2HH2 ARG 9 -6.335 6.344 -5.483 73 HH21 ARG 9 1HH1 ARG 9 -7.186 4.393 -2.772 74 HH22 ARG 9 2HH1 ARG 9 -7.567 5.840 -3.835 75 H ILE 10 H ILE 10 -2.517 1.848 0.194 76 HA ILE 10 HA ILE 10 0.067 2.641 1.014 77 HB ILE 10 HB ILE 10 -2.449 1.756 2.394 78 HG12 ILE 10 1HG1 ILE 10 -1.155 4.536 2.229 79 HG13 ILE 10 2HG1 ILE 10 -2.261 3.925 1.023 80 HG21 ILE 10 1HG2 ILE 10 -1.828 2.613 4.580 81 HG22 ILE 10 2HG2 ILE 10 -0.876 1.205 4.114 82 HG23 ILE 10 3HG2 ILE 10 -0.133 2.837 4.023 83 HD11 ILE 10 3HD1 ILE 10 -3.615 5.269 2.399 84 HD12 ILE 10 1HD1 ILE 10 -3.023 4.499 3.910 85 HD13 ILE 10 2HD1 ILE 10 -4.055 3.587 2.780 86 H GLY 11 H GLY 11 -1.416 -0.478 1.509 87 HA2 GLY 11 1HA GLY 11 0.620 -1.856 2.968 88 HA3 GLY 11 2HA GLY 11 -0.535 -2.666 1.864 89 H LYS 12 H LYS 12 0.579 -1.198 -0.418 90 HA LYS 12 HA LYS 12 3.418 -2.100 -0.681 91 HB2 LYS 12 1HB LYS 12 3.103 -3.338 -2.783 92 HB3 LYS 12 2HB LYS 12 2.158 -4.073 -1.509 93 HG2 LYS 12 2HG LYS 12 0.065 -2.978 -2.396 94 HG3 LYS 12 1HG LYS 12 0.976 -2.206 -3.680 95 HD2 LYS 12 2HD LYS 12 0.694 -5.252 -3.272 96 HD3 LYS 12 1HD LYS 12 -0.305 -4.305 -4.349 97 HE2 LYS 12 2HE LYS 12 2.753 -4.676 -4.676 98 HE3 LYS 12 1HE LYS 12 1.515 -5.594 -5.523 99 HZ1 LYS 12 2HZ LYS 12 2.365 -3.790 -6.853 100 HZ3 LYS 12 1HZ LYS 12 1.925 -2.668 -5.749 101 H ASP 13 H ASP 13 2.529 0.434 -0.319 102 HA ASP 13 HA ASP 13 3.915 1.757 -2.632 103 HB2 ASP 13 2HB ASP 13 1.317 2.259 -2.295 104 HB3 ASP 13 1HB ASP 13 1.844 3.127 -0.907 105 HD2 ASP 13 HD2 ASP 13 3.081 4.864 -1.130 106 H VAL 14 H VAL 14 3.084 2.071 0.802 107 HA VAL 14 HA VAL 14 5.964 2.913 1.116 108 HB VAL 14 HB VAL 14 5.621 4.235 3.017 109 HG11 VAL 14 3HG2 VAL 14 4.656 6.227 1.892 110 HG12 VAL 14 1HG2 VAL 14 5.618 5.237 0.747 111 HG13 VAL 14 2HG2 VAL 14 3.843 5.168 0.694 112 HG21 VAL 14 1HG1 VAL 14 3.514 3.224 3.981 113 HG22 VAL 14 2HG1 VAL 14 3.314 4.985 3.795 114 HG23 VAL 14 3HG1 VAL 14 2.565 3.859 2.620 115 H TYR 15 H TYR 15 5.125 0.813 0.776 116 HA TYR 15 HA TYR 15 6.565 -0.846 2.841 117 HB2 TYR 15 1HB TYR 15 4.148 -1.501 3.032 118 HB3 TYR 15 2HB TYR 15 4.110 -1.795 1.311 119 HD1 TYR 15 HD1 TYR 15 5.767 -2.924 4.495 120 HD2 TYR 15 HD2 TYR 15 4.952 -3.944 0.398 121 HE1 TYR 15 HE1 TYR 15 6.645 -5.179 4.883 122 HE2 TYR 15 HE2 TYR 15 5.832 -6.195 0.788 123 HH TYR 15 HH TYR 15 6.737 -7.606 2.257 124 H ASP 16 H ASP 16 5.637 -0.300 -0.554 125 HA ASP 16 HA ASP 16 7.927 -2.003 -1.437 126 HB2 ASP 16 1HB ASP 16 5.703 -2.042 -2.771 127 HB3 ASP 16 2HB ASP 16 6.099 -0.398 -3.226 128 HD2 ASP 16 HD2 ASP 16 7.073 -3.635 -3.347 129 H LYS 17 H LYS 17 7.160 1.458 -1.047 130 HA LYS 17 HA LYS 17 9.684 2.300 -2.284 131 HB2 LYS 17 1HB LYS 17 7.678 3.764 -2.123 132 HB3 LYS 17 2HB LYS 17 7.790 3.822 -0.379 133 HG2 LYS 17 1HG LYS 17 10.145 4.782 -2.123 134 HG3 LYS 17 2HG LYS 17 8.699 5.766 -1.990 135 HD2 LYS 17 2HD LYS 17 8.909 5.875 0.499 136 HD3 LYS 17 1HD LYS 17 10.360 4.876 0.449 137 HE2 LYS 17 1HE LYS 17 11.532 6.633 -0.967 138 HE3 LYS 17 2HE LYS 17 10.078 7.642 -0.912 139 HZ1 LYS 17 2HZ LYS 17 10.287 7.752 1.484 140 HZ3 LYS 17 1HZ LYS 17 11.640 8.308 0.755 141 H VAL 18 H VAL 18 8.891 0.861 0.846 142 HA VAL 18 HA VAL 18 11.291 1.941 2.168 143 HB VAL 18 HB VAL 18 10.673 1.133 4.149 144 HG11 VAL 18 1HG1 VAL 18 9.238 3.099 3.583 145 HG12 VAL 18 2HG1 VAL 18 8.397 2.035 4.739 146 HG13 VAL 18 3HG1 VAL 18 7.965 2.000 3.017 147 HG21 VAL 18 3HG2 VAL 18 8.623 -0.767 3.069 148 HG22 VAL 18 1HG2 VAL 18 10.073 -1.123 4.011 149 HG23 VAL 18 2HG2 VAL 18 8.697 -0.331 4.797 150 H LYS 19 H LYS 19 9.936 -1.164 1.385 151 HA LYS 19 HA LYS 19 12.289 -2.762 1.787 152 HB2 LYS 19 2HB LYS 19 9.972 -3.614 1.457 153 HB3 LYS 19 1HB LYS 19 10.020 -3.250 -0.252 154 HG2 LYS 19 1HG LYS 19 12.128 -5.139 0.964 155 HG3 LYS 19 2HG LYS 19 10.473 -5.697 0.803 156 HD2 LYS 19 2HD LYS 19 10.478 -5.268 -1.654 157 HD3 LYS 19 1HD LYS 19 12.129 -4.655 -1.578 158 HE2 LYS 19 1HE LYS 19 12.936 -6.912 -0.727 159 HE3 LYS 19 2HE LYS 19 11.280 -7.532 -0.809 160 HZ1 LYS 19 2HZ LYS 19 12.568 -8.092 -2.761 161 HZ3 LYS 19 1HZ LYS 19 12.872 -6.522 -3.101 162 H GLU 20 H GLU 20 11.911 -0.388 -0.629 163 HA GLU 20 HA GLU 20 13.805 -1.557 -2.592 164 HB2 GLU 20 2HB GLU 20 11.679 -0.697 -3.476 165 HB3 GLU 20 1HB GLU 20 12.068 0.878 -2.816 166 HG2 GLU 20 1HG GLU 20 14.052 1.069 -4.367 167 HG3 GLU 20 2HG GLU 20 13.725 -0.549 -4.990 168 HE2 GLU 20 HE2 GLU 20 12.648 2.639 -4.734 169 HN1 NH2 21 2HN NH2 21 14.338 1.030 -0.041 170 HN2 NH2 21 1HN NH2 21 13.519 1.764 -1.426 Start of MODEL 19 1 H1 ACE 1 3HA ACE 1 -13.372 -4.423 -0.190 2 H2 ACE 1 1HA ACE 1 -14.618 -4.565 -1.465 3 H3 ACE 1 2HA ACE 1 -12.913 -4.924 -1.835 4 H GLU 1 H GLU 1 -14.884 -2.316 -0.513 5 HA GLU 1 HA GLU 1 -14.280 -0.372 -2.438 6 HB2 GLU 1 1HB GLU 1 -15.449 0.091 0.344 7 HB3 GLU 1 2HB GLU 1 -15.614 1.135 -1.048 8 HG2 GLU 1 2HG GLU 1 -16.874 -1.575 -0.717 9 HG3 GLU 1 1HG GLU 1 -17.627 0.028 -0.671 10 HE2 GLU 1 HE2 GLU 1 -16.917 -1.846 -4.171 11 H SER 2 H SER 2 -14.146 1.803 -0.552 12 HA SER 2 HA SER 2 -11.575 2.921 -1.006 13 HB2 SER 2 1HB SER 2 -13.684 4.116 -0.237 14 HB3 SER 2 2HB SER 2 -13.236 3.659 1.380 15 HG SER 2 HG SER 2 -11.230 4.723 1.061 16 H ALA 3 H ALA 3 -12.604 1.409 1.932 17 HA ALA 3 HA ALA 3 -9.864 1.492 3.092 18 HB1 ALA 3 3HB ALA 3 -10.871 0.390 5.138 19 HB2 ALA 3 1HB ALA 3 -11.932 1.710 4.573 20 HB3 ALA 3 2HB ALA 3 -12.346 0.005 4.203 21 H LYS 4 H LYS 4 -10.578 -0.164 0.919 22 HA LYS 4 HA LYS 4 -8.469 -2.163 1.277 23 HB2 LYS 4 2HB LYS 4 -10.884 -3.247 1.736 24 HB3 LYS 4 1HB LYS 4 -11.143 -3.057 0.015 25 HG2 LYS 4 2HG LYS 4 -10.562 -5.357 0.456 26 HG3 LYS 4 1HG LYS 4 -9.224 -4.665 -0.441 27 HD2 LYS 4 1HD LYS 4 -7.921 -4.387 1.724 28 HD3 LYS 4 2HD LYS 4 -9.289 -5.046 2.628 29 HE2 LYS 4 1HE LYS 4 -9.072 -7.239 1.352 30 HE3 LYS 4 2HE LYS 4 -7.704 -6.575 0.446 31 HZ1 LYS 4 2HZ LYS 4 -6.535 -6.279 2.560 32 HZ3 LYS 4 1HZ LYS 4 -7.799 -6.893 3.396 33 H HIS 5 H HIS 5 -9.278 0.186 -0.271 34 HA HIS 5 HA HIS 5 -7.631 -0.400 -2.725 35 HB2 HIS 5 2HB HIS 5 -9.822 1.769 -2.388 36 HB3 HIS 5 1HB HIS 5 -8.708 1.745 -3.740 37 HD2 HIS 5 HD2 HIS 5 -8.892 -1.569 -4.304 38 HE1 HIS 5 HE1 HIS 5 -12.773 -0.572 -5.420 39 HE2 HIS 5 HE2 HIS 5 -10.995 -2.412 -5.680 40 H MET 6 H MET 6 -8.156 1.940 -0.052 41 HA MET 6 HA MET 6 -5.660 3.395 -0.728 42 HB2 MET 6 2HB MET 6 -7.280 3.742 1.884 43 HB3 MET 6 1HB MET 6 -6.093 4.833 1.197 44 HG2 MET 6 1HG MET 6 -8.042 4.738 -0.849 45 HG3 MET 6 2HG MET 6 -9.018 4.531 0.591 46 HE1 MET 6 3HE MET 6 -7.113 7.061 -1.628 47 HE2 MET 6 1HE MET 6 -6.585 8.345 -0.501 48 HE3 MET 6 2HE MET 6 -5.779 6.749 -0.473 49 H PHE 7 H PHE 7 -6.931 1.064 1.681 50 HA PHE 7 HA PHE 7 -4.367 0.688 3.047 51 HB2 PHE 7 1HB PHE 7 -7.059 -0.681 2.957 52 HB3 PHE 7 2HB PHE 7 -5.795 -1.650 3.603 53 HD1 PHE 7 HD1 PHE 7 -7.957 1.289 4.166 54 HD2 PHE 7 HD2 PHE 7 -4.623 -0.918 5.754 55 HE1 PHE 7 HE1 PHE 7 -8.229 2.426 6.301 56 HE2 PHE 7 HE2 PHE 7 -4.890 0.226 7.893 57 HZ PHE 7 HZ PHE 7 -6.700 1.910 8.203 58 H ASP 8 H ASP 8 -5.997 -0.945 0.380 59 HA ASP 8 HA ASP 8 -4.108 -3.063 -0.144 60 HB2 ASP 8 1HB ASP 8 -6.332 -2.690 -1.267 61 HB3 ASP 8 2HB ASP 8 -5.613 -1.527 -2.341 62 HD2 ASP 8 HD2 ASP 8 -5.729 -4.737 -1.325 63 H ARG 9 H ARG 9 -4.226 0.229 -1.538 64 HA ARG 9 HA ARG 9 -1.648 0.160 -2.916 65 HB2 ARG 9 1HB ARG 9 -3.325 2.577 -1.995 66 HB3 ARG 9 2HB ARG 9 -1.806 2.768 -2.858 67 HG2 ARG 9 2HG ARG 9 -2.654 1.598 -4.852 68 HG3 ARG 9 1HG ARG 9 -4.153 1.159 -4.036 69 HD2 ARG 9 2HD ARG 9 -4.762 3.612 -3.802 70 HD3 ARG 9 1HD ARG 9 -3.262 4.060 -4.636 71 HH11 ARG 9 2HH2 ARG 9 -5.063 5.521 -5.158 72 HH12 ARG 9 1HH2 ARG 9 -6.034 5.965 -6.651 73 HH21 ARG 9 1HH1 ARG 9 -5.815 2.806 -8.007 74 HH22 ARG 9 2HH1 ARG 9 -6.430 4.529 -8.154 75 H ILE 10 H ILE 10 -2.498 1.812 0.188 76 HA ILE 10 HA ILE 10 0.089 2.585 1.013 77 HB ILE 10 HB ILE 10 -2.435 1.712 2.388 78 HG12 ILE 10 1HG1 ILE 10 -1.127 4.486 2.234 79 HG13 ILE 10 2HG1 ILE 10 -2.232 3.884 1.023 80 HG21 ILE 10 1HG2 ILE 10 -0.116 2.775 4.024 81 HG22 ILE 10 2HG2 ILE 10 -1.814 2.561 4.577 82 HG23 ILE 10 3HG2 ILE 10 -0.869 1.149 4.109 83 HD11 ILE 10 3HD1 ILE 10 -4.034 3.549 2.769 84 HD12 ILE 10 1HD1 ILE 10 -3.001 4.449 3.909 85 HD13 ILE 10 2HD1 ILE 10 -3.583 5.231 2.400 86 H GLY 11 H GLY 11 -1.408 -0.524 1.495 87 HA2 GLY 11 1HA GLY 11 0.609 -1.918 2.963 88 HA3 GLY 11 2HA GLY 11 -0.537 -2.721 1.842 89 H LYS 12 H LYS 12 0.580 -1.259 -0.437 90 HA LYS 12 HA LYS 12 3.428 -2.136 -0.676 91 HB2 LYS 12 2HB LYS 12 1.824 -4.069 -1.473 92 HB3 LYS 12 1HB LYS 12 1.380 -3.035 -2.825 93 HG2 LYS 12 1HG LYS 12 3.802 -3.030 -3.585 94 HG3 LYS 12 2HG LYS 12 4.252 -3.990 -2.173 95 HD2 LYS 12 2HD LYS 12 2.761 -5.868 -2.983 96 HD3 LYS 12 1HD LYS 12 2.298 -4.896 -4.386 97 HE2 LYS 12 2HE LYS 12 4.728 -4.835 -5.147 98 HE3 LYS 12 1HE LYS 12 5.191 -5.808 -3.743 99 HZ1 LYS 12 2HZ LYS 12 4.893 -7.178 -5.667 100 HZ3 LYS 12 1HZ LYS 12 3.773 -7.580 -4.546 101 H ASP 13 H ASP 13 2.549 0.367 -0.323 102 HA ASP 13 HA ASP 13 3.907 1.702 -2.636 103 HB2 ASP 13 2HB ASP 13 1.309 2.171 -2.307 104 HB3 ASP 13 1HB ASP 13 1.815 3.043 -0.913 105 HD2 ASP 13 HD2 ASP 13 3.026 4.801 -1.127 106 H VAL 14 H VAL 14 3.067 2.014 0.798 107 HA VAL 14 HA VAL 14 5.938 2.890 1.116 108 HB VAL 14 HB VAL 14 5.574 4.210 3.014 109 HG11 VAL 14 3HG2 VAL 14 5.568 5.208 0.741 110 HG12 VAL 14 1HG2 VAL 14 3.795 5.119 0.682 111 HG13 VAL 14 2HG2 VAL 14 4.591 6.189 1.881 112 HG21 VAL 14 1HG1 VAL 14 3.256 4.936 3.783 113 HG22 VAL 14 2HG1 VAL 14 2.523 3.800 2.607 114 HG23 VAL 14 3HG1 VAL 14 3.474 3.177 3.972 115 H TYR 15 H TYR 15 5.128 0.782 0.776 116 HA TYR 15 HA TYR 15 6.584 -0.867 2.842 117 HB2 TYR 15 2HB TYR 15 4.177 -1.547 3.033 118 HB3 TYR 15 1HB TYR 15 4.133 -1.822 1.308 119 HD1 TYR 15 HD2 TYR 15 5.819 -2.976 4.470 120 HD2 TYR 15 HD1 TYR 15 4.969 -3.957 0.371 121 HE1 TYR 15 HE2 TYR 15 6.721 -5.226 4.823 122 HE2 TYR 15 HE1 TYR 15 5.874 -6.203 0.725 123 HH TYR 15 HH TYR 15 6.808 -7.622 2.169 124 H ASP 16 H ASP 16 5.651 -0.326 -0.549 125 HA ASP 16 HA ASP 16 7.967 -1.997 -1.438 126 HB2 ASP 16 1HB ASP 16 5.737 -2.043 -2.765 127 HB3 ASP 16 2HB ASP 16 6.141 -0.411 -3.247 128 HD2 ASP 16 HD2 ASP 16 7.739 -0.093 -4.601 129 H LYS 17 H LYS 17 7.153 1.453 -1.047 130 HA LYS 17 HA LYS 17 9.669 2.327 -2.279 131 HB2 LYS 17 2HB LYS 17 7.602 3.776 -2.068 132 HB3 LYS 17 1HB LYS 17 7.827 3.838 -0.322 133 HG2 LYS 17 1HG LYS 17 10.047 5.021 -0.679 134 HG3 LYS 17 2HG LYS 17 9.829 4.897 -2.426 135 HD2 LYS 17 2HD LYS 17 7.696 6.296 -2.236 136 HD3 LYS 17 1HD LYS 17 7.932 6.383 -0.498 137 HE2 LYS 17 1HE LYS 17 8.715 8.472 -1.378 138 HE3 LYS 17 2HE LYS 17 10.153 7.596 -0.860 139 HZ1 LYS 17 2HZ LYS 17 10.479 8.604 -2.996 140 HZ3 LYS 17 1HZ LYS 17 10.544 6.980 -3.170 141 H VAL 18 H VAL 18 8.889 0.871 0.847 142 HA VAL 18 HA VAL 18 11.265 1.991 2.182 143 HB VAL 18 HB VAL 18 10.654 1.170 4.156 144 HG11 VAL 18 3HG2 VAL 18 7.942 2.001 3.009 145 HG12 VAL 18 1HG2 VAL 18 9.200 3.116 3.581 146 HG13 VAL 18 2HG2 VAL 18 8.363 2.044 4.733 147 HG21 VAL 18 1HG1 VAL 18 8.639 -0.765 3.079 148 HG22 VAL 18 2HG1 VAL 18 8.697 -0.317 4.804 149 HG23 VAL 18 3HG1 VAL 18 10.089 -1.091 4.029 150 H LYS 19 H LYS 19 9.961 -1.138 1.391 151 HA LYS 19 HA LYS 19 12.347 -2.685 1.807 152 HB2 LYS 19 1HB LYS 19 10.006 -3.594 1.447 153 HB3 LYS 19 2HB LYS 19 10.134 -3.232 -0.263 154 HG2 LYS 19 2HG LYS 19 10.451 -5.589 0.067 155 HG3 LYS 19 1HG LYS 19 11.974 -4.931 -0.501 156 HD2 LYS 19 1HD LYS 19 12.871 -4.962 1.875 157 HD3 LYS 19 2HD LYS 19 11.319 -5.579 2.452 158 HE2 LYS 19 1HE LYS 19 11.618 -7.661 1.016 159 HE3 LYS 19 2HE LYS 19 13.171 -7.038 0.438 160 HZ1 LYS 19 2HZ LYS 19 13.987 -7.070 2.703 161 HZ3 LYS 19 1HZ LYS 19 13.481 -8.556 2.245 162 H GLU 20 H GLU 20 11.943 -0.326 -0.603 163 HA GLU 20 HA GLU 20 13.840 -1.482 -2.575 164 HB2 GLU 20 2HB GLU 20 11.698 -0.655 -3.448 165 HB3 GLU 20 1HB GLU 20 12.068 0.928 -2.800 166 HG2 GLU 20 2HG GLU 20 14.040 1.140 -4.362 167 HG3 GLU 20 1HG GLU 20 13.732 -0.485 -4.976 168 HE2 GLU 20 HE2 GLU 20 11.488 2.687 -6.109 169 HN1 NH2 21 2HN NH2 21 14.355 1.128 -0.041 170 HN2 NH2 21 1HN NH2 21 13.516 1.842 -1.426 Start of MODEL 20 1 H1 ACE 1 3HA ACE 1 -11.834 -2.197 -2.691 2 H2 ACE 1 1HA ACE 1 -12.572 -3.651 -3.396 3 H3 ACE 1 2HA ACE 1 -13.497 -2.135 -3.352 4 H GLU 1 H GLU 1 -14.462 -2.766 0.129 5 HA GLU 1 HA GLU 1 -14.656 -0.812 -1.884 6 HB2 GLU 1 1HB GLU 1 -15.176 -0.639 1.133 7 HB3 GLU 1 2HB GLU 1 -15.686 0.545 -0.029 8 HG2 GLU 1 2HG GLU 1 -17.611 -0.608 0.259 9 HG3 GLU 1 1HG GLU 1 -17.030 -1.138 -1.307 10 HE2 GLU 1 HE2 GLU 1 -17.154 -1.891 2.022 11 H SER 2 H SER 2 -14.345 1.585 -0.398 12 HA SER 2 HA SER 2 -11.916 2.735 -1.255 13 HB2 SER 2 2HB SER 2 -14.014 3.918 -0.425 14 HB3 SER 2 1HB SER 2 -13.376 3.702 1.182 15 HG SER 2 HG SER 2 -11.479 4.794 0.514 16 H ALA 3 H ALA 3 -12.596 1.612 1.977 17 HA ALA 3 HA ALA 3 -9.742 1.888 2.846 18 HB1 ALA 3 3HB ALA 3 -10.550 1.019 5.077 19 HB2 ALA 3 1HB ALA 3 -12.102 0.532 4.336 20 HB3 ALA 3 2HB ALA 3 -11.671 2.268 4.463 21 H LYS 4 H LYS 4 -10.579 0.037 0.916 22 HA LYS 4 HA LYS 4 -8.485 -1.972 1.314 23 HB2 LYS 4 2HB LYS 4 -11.172 -2.844 1.580 24 HB3 LYS 4 1HB LYS 4 -10.891 -3.175 -0.107 25 HG2 LYS 4 2HG LYS 4 -9.217 -4.248 2.259 26 HG3 LYS 4 1HG LYS 4 -10.499 -5.120 1.433 27 HD2 LYS 4 2HD LYS 4 -9.132 -5.047 -0.736 28 HD3 LYS 4 1HD LYS 4 -7.850 -4.227 0.142 29 HE2 LYS 4 2HE LYS 4 -7.187 -6.520 0.014 30 HE3 LYS 4 1HE LYS 4 -7.620 -6.235 1.698 31 HZ1 LYS 4 2HZ LYS 4 -9.759 -7.290 1.269 32 HZ3 LYS 4 1HZ LYS 4 -8.522 -8.297 0.910 33 H HIS 5 H HIS 5 -9.344 0.310 -0.360 34 HA HIS 5 HA HIS 5 -7.613 -0.299 -2.727 35 HB2 HIS 5 2HB HIS 5 -9.761 1.926 -2.370 36 HB3 HIS 5 1HB HIS 5 -8.648 1.896 -3.721 37 HD2 HIS 5 HD2 HIS 5 -8.774 -1.172 -4.661 38 HE1 HIS 5 HE1 HIS 5 -12.771 -0.298 -5.414 39 HE2 HIS 5 HE2 HIS 5 -10.898 -1.942 -6.051 40 H MET 6 H MET 6 -8.081 1.966 -0.000 41 HA MET 6 HA MET 6 -5.616 3.478 -0.687 42 HB2 MET 6 2HB MET 6 -6.073 4.826 1.365 43 HB3 MET 6 1HB MET 6 -7.441 4.909 0.255 44 HG2 MET 6 2HG MET 6 -8.855 3.672 1.682 45 HG3 MET 6 1HG MET 6 -7.541 2.983 2.621 46 HE1 MET 6 3HE MET 6 -6.591 5.809 5.120 47 HE2 MET 6 1HE MET 6 -5.631 5.372 3.678 48 HE3 MET 6 2HE MET 6 -6.430 4.094 4.643 49 H PHE 7 H PHE 7 -6.887 1.197 1.746 50 HA PHE 7 HA PHE 7 -4.312 0.753 3.047 51 HB2 PHE 7 1HB PHE 7 -7.048 -0.516 3.006 52 HB3 PHE 7 2HB PHE 7 -5.805 -1.553 3.623 53 HD1 PHE 7 HD2 PHE 7 -4.466 -0.787 5.696 54 HD2 PHE 7 HD1 PHE 7 -7.918 1.372 4.301 55 HE1 PHE 7 HE2 PHE 7 -4.624 0.357 7.843 56 HE2 PHE 7 HE1 PHE 7 -8.079 2.510 6.440 57 HZ PHE 7 HZ PHE 7 -6.436 2.018 8.256 58 H ASP 8 H ASP 8 -5.999 -0.905 0.421 59 HA ASP 8 HA ASP 8 -4.132 -3.028 -0.102 60 HB2 ASP 8 1HB ASP 8 -6.384 -2.614 -1.184 61 HB3 ASP 8 2HB ASP 8 -5.646 -1.512 -2.306 62 HD2 ASP 8 HD2 ASP 8 -5.911 -4.673 -1.203 63 H ARG 9 H ARG 9 -4.229 0.272 -1.504 64 HA ARG 9 HA ARG 9 -1.670 0.122 -2.919 65 HB2 ARG 9 2HB ARG 9 -3.205 2.643 -2.031 66 HB3 ARG 9 1HB ARG 9 -1.761 2.703 -3.019 67 HG2 ARG 9 1HG ARG 9 -4.387 1.332 -3.873 68 HG3 ARG 9 2HG ARG 9 -3.904 2.968 -4.292 69 HD2 ARG 9 2HD ARG 9 -1.837 2.042 -5.501 70 HD3 ARG 9 1HD ARG 9 -2.379 0.416 -5.124 71 HH11 ARG 9 1HH2 ARG 9 -2.509 3.694 -6.532 72 HH12 ARG 9 2HH2 ARG 9 -3.324 4.236 -8.084 73 HH21 ARG 9 2HH1 ARG 9 -5.036 1.276 -8.484 74 HH22 ARG 9 1HH1 ARG 9 -4.657 2.958 -9.112 75 H ILE 10 H ILE 10 -2.459 1.842 0.169 76 HA ILE 10 HA ILE 10 0.147 2.580 0.961 77 HB ILE 10 HB ILE 10 -2.375 1.752 2.367 78 HG12 ILE 10 2HG1 ILE 10 -1.023 4.503 2.188 79 HG13 ILE 10 1HG1 ILE 10 -2.149 3.912 0.989 80 HG21 ILE 10 1HG2 ILE 10 -0.024 2.785 3.977 81 HG22 ILE 10 2HG2 ILE 10 -0.803 1.172 4.077 82 HG23 ILE 10 3HG2 ILE 10 -1.719 2.602 4.546 83 HD11 ILE 10 3HD1 ILE 10 -2.876 4.509 3.882 84 HD12 ILE 10 1HD1 ILE 10 -3.935 3.609 2.768 85 HD13 ILE 10 2HD1 ILE 10 -3.471 5.282 2.373 86 H GLY 11 H GLY 11 -1.379 -0.506 1.475 87 HA2 GLY 11 2HA GLY 11 0.622 -1.912 2.951 88 HA3 GLY 11 1HA GLY 11 -0.526 -2.713 1.834 89 H LYS 12 H LYS 12 0.574 -1.303 -0.472 90 HA LYS 12 HA LYS 12 3.421 -2.202 -0.733 91 HB2 LYS 12 1HB LYS 12 1.241 -3.151 -2.737 92 HB3 LYS 12 2HB LYS 12 2.970 -3.298 -3.013 93 HG2 LYS 12 2HG LYS 12 3.179 -4.776 -0.960 94 HG3 LYS 12 1HG LYS 12 1.425 -4.735 -0.780 95 HD2 LYS 12 1HD LYS 12 1.152 -5.737 -3.073 96 HD3 LYS 12 2HD LYS 12 2.894 -5.785 -3.292 97 HE2 LYS 12 2HE LYS 12 1.360 -7.309 -1.070 98 HE3 LYS 12 1HE LYS 12 1.827 -8.000 -2.621 99 HZ1 LYS 12 2HZ LYS 12 3.707 -6.977 -0.571 100 HZ3 LYS 12 1HZ LYS 12 3.389 -8.549 -0.887 101 H ASP 13 H ASP 13 2.562 0.309 -0.373 102 HA ASP 13 HA ASP 13 3.891 1.616 -2.725 103 HB2 ASP 13 2HB ASP 13 1.307 2.109 -2.365 104 HB3 ASP 13 1HB ASP 13 1.836 2.982 -0.979 105 HD2 ASP 13 HD2 ASP 13 2.373 4.452 -4.705 106 H VAL 14 H VAL 14 3.109 1.959 0.717 107 HA VAL 14 HA VAL 14 5.986 2.827 0.981 108 HB VAL 14 HB VAL 14 5.670 4.152 2.874 109 HG11 VAL 14 3HG2 VAL 14 5.607 5.137 0.591 110 HG12 VAL 14 1HG2 VAL 14 3.834 5.061 0.585 111 HG13 VAL 14 2HG2 VAL 14 4.675 6.130 1.755 112 HG21 VAL 14 1HG1 VAL 14 3.586 3.139 3.890 113 HG22 VAL 14 2HG1 VAL 14 2.609 3.745 2.536 114 HG23 VAL 14 3HG1 VAL 14 3.365 4.895 3.683 115 H TYR 15 H TYR 15 5.187 0.723 0.664 116 HA TYR 15 HA TYR 15 6.691 -0.941 2.697 117 HB2 TYR 15 1HB TYR 15 4.289 -1.607 2.932 118 HB3 TYR 15 2HB TYR 15 4.191 -1.846 1.205 119 HD1 TYR 15 HD2 TYR 15 5.876 -3.108 4.314 120 HD2 TYR 15 HD1 TYR 15 5.060 -3.942 0.178 121 HE1 TYR 15 HE2 TYR 15 6.747 -5.377 4.603 122 HE2 TYR 15 HE1 TYR 15 5.923 -6.211 0.466 123 HH TYR 15 HH TYR 15 7.169 -7.342 3.621 124 H ASP 16 H ASP 16 5.624 -0.370 -0.688 125 HA ASP 16 HA ASP 16 7.811 -2.070 -1.770 126 HB2 ASP 16 1HB ASP 16 5.610 -1.907 -3.031 127 HB3 ASP 16 2HB ASP 16 5.996 -0.222 -3.310 128 HD2 ASP 16 HD2 ASP 16 7.823 -3.202 -5.367 129 H LYS 17 H LYS 17 7.183 1.419 -1.237 130 HA LYS 17 HA LYS 17 9.786 2.252 -2.364 131 HB2 LYS 17 2HB LYS 17 7.772 3.711 -2.351 132 HB3 LYS 17 1HB LYS 17 7.731 3.742 -0.607 133 HG2 LYS 17 2HG LYS 17 10.158 4.789 -2.198 134 HG3 LYS 17 1HG LYS 17 8.708 5.750 -2.045 135 HD2 LYS 17 1HD LYS 17 10.443 4.836 0.331 136 HD3 LYS 17 2HD LYS 17 10.473 6.407 -0.442 137 HE2 LYS 17 2HE LYS 17 8.040 6.791 0.240 138 HE3 LYS 17 1HE LYS 17 8.046 5.231 1.075 139 HZ1 LYS 17 2HZ LYS 17 8.511 7.055 2.559 140 HZ3 LYS 17 1HZ LYS 17 9.817 7.523 1.693 141 H VAL 18 H VAL 18 8.799 0.721 0.460 142 HA VAL 18 HA VAL 18 10.847 1.801 2.328 143 HB VAL 18 HB VAL 18 8.466 0.074 2.951 144 HG11 VAL 18 3HG2 VAL 18 10.652 0.528 4.960 145 HG12 VAL 18 1HG2 VAL 18 9.013 -0.149 5.263 146 HG13 VAL 18 2HG2 VAL 18 10.138 -1.023 4.217 147 HG21 VAL 18 1HG1 VAL 18 8.037 2.525 2.908 148 HG22 VAL 18 2HG1 VAL 18 9.308 2.767 4.138 149 HG23 VAL 18 3HG1 VAL 18 7.829 1.849 4.531 150 H LYS 19 H LYS 19 9.849 -1.322 1.002 151 HA LYS 19 HA LYS 19 12.235 -2.764 1.764 152 HB2 LYS 19 1HB LYS 19 10.041 -3.745 1.078 153 HB3 LYS 19 2HB LYS 19 10.294 -3.270 -0.585 154 HG2 LYS 19 1HG LYS 19 12.361 -5.087 0.797 155 HG3 LYS 19 2HG LYS 19 10.784 -5.748 0.407 156 HD2 LYS 19 2HD LYS 19 11.050 -5.182 -2.008 157 HD3 LYS 19 1HD LYS 19 12.628 -4.461 -1.701 158 HE2 LYS 19 2HE LYS 19 13.498 -6.700 -0.865 159 HE3 LYS 19 1HE LYS 19 11.915 -7.428 -1.179 160 HZ1 LYS 19 2HZ LYS 19 13.405 -7.814 -2.994 161 HZ3 LYS 19 1HZ LYS 19 12.165 -6.882 -3.510 162 H GLU 20 H GLU 20 12.000 -0.244 -0.535 163 HA GLU 20 HA GLU 20 14.136 -1.178 -2.362 164 HB2 GLU 20 1HB GLU 20 11.986 -0.284 -3.309 165 HB3 GLU 20 2HB GLU 20 12.407 1.263 -2.610 166 HG2 GLU 20 1HG GLU 20 14.098 -0.272 -4.670 167 HG3 GLU 20 2HG GLU 20 12.840 0.884 -5.096 168 HE2 GLU 20 HE2 GLU 20 16.510 2.136 -4.235 169 HN1 NH2 21 2HN NH2 21 13.593 2.019 -0.962 170 HN2 NH2 21 1HN NH2 21 14.287 1.191 0.439 Start of MODEL 21 1 H1 ACE 1 3HA ACE 1 -14.275 -4.734 -1.783 2 H2 ACE 1 1HA ACE 1 -12.987 -4.601 -0.551 3 H3 ACE 1 2HA ACE 1 -12.564 -4.883 -2.256 4 H GLU 1 H GLU 1 -14.584 -2.630 -0.459 5 HA GLU 1 HA GLU 1 -14.457 -0.466 -2.237 6 HB2 GLU 1 1HB GLU 1 -15.291 -0.547 0.722 7 HB3 GLU 1 2HB GLU 1 -15.620 0.767 -0.360 8 HG2 GLU 1 2HG GLU 1 -17.615 -0.302 -0.369 9 HG3 GLU 1 1HG GLU 1 -16.911 -0.693 -1.925 10 HE2 GLU 1 HE2 GLU 1 -17.100 -4.091 -1.437 11 H SER 2 H SER 2 -14.199 1.765 -0.498 12 HA SER 2 HA SER 2 -11.654 2.859 -1.033 13 HB2 SER 2 2HB SER 2 -13.778 4.046 -0.252 14 HB3 SER 2 1HB SER 2 -13.264 3.664 1.366 15 HG SER 2 HG SER 2 -12.536 5.700 0.674 16 H ALA 3 H ALA 3 -12.635 1.408 1.965 17 HA ALA 3 HA ALA 3 -9.886 1.544 3.094 18 HB1 ALA 3 3HB ALA 3 -11.946 1.759 4.584 19 HB2 ALA 3 1HB ALA 3 -12.341 0.044 4.243 20 HB3 ALA 3 2HB ALA 3 -10.865 0.461 5.161 21 H LYS 4 H LYS 4 -10.597 -0.149 0.947 22 HA LYS 4 HA LYS 4 -8.462 -2.120 1.309 23 HB2 LYS 4 2HB LYS 4 -10.832 -3.230 1.809 24 HB3 LYS 4 1HB LYS 4 -11.153 -3.039 0.100 25 HG2 LYS 4 2HG LYS 4 -10.514 -5.360 0.623 26 HG3 LYS 4 1HG LYS 4 -9.350 -4.657 -0.471 27 HD2 LYS 4 2HD LYS 4 -8.172 -6.003 1.148 28 HD3 LYS 4 1HD LYS 4 -7.713 -4.327 1.403 29 HE2 LYS 4 1HE LYS 4 -9.304 -4.195 3.394 30 HE3 LYS 4 2HE LYS 4 -9.796 -5.871 3.109 31 HZ1 LYS 4 2HZ LYS 4 -8.097 -5.682 4.801 32 HZ3 LYS 4 1HZ LYS 4 -7.054 -4.952 3.775 33 H HIS 5 H HIS 5 -9.297 0.204 -0.249 34 HA HIS 5 HA HIS 5 -7.656 -0.369 -2.708 35 HB2 HIS 5 2HB HIS 5 -9.865 1.779 -2.321 36 HB3 HIS 5 1HB HIS 5 -8.743 1.825 -3.665 37 HD2 HIS 5 HD2 HIS 5 -8.818 -1.410 -4.426 38 HE1 HIS 5 HE1 HIS 5 -12.706 -0.448 -5.546 39 HE2 HIS 5 HE2 HIS 5 -10.861 -2.201 -5.918 40 H MET 6 H MET 6 -8.177 1.979 -0.043 41 HA MET 6 HA MET 6 -5.679 3.430 -0.719 42 HB2 MET 6 1HB MET 6 -7.293 3.789 1.896 43 HB3 MET 6 2HB MET 6 -6.114 4.879 1.194 44 HG2 MET 6 1HG MET 6 -8.068 4.776 -0.840 45 HG3 MET 6 2HG MET 6 -9.042 4.560 0.602 46 HE1 MET 6 3HE MET 6 -7.161 7.107 -1.616 47 HE2 MET 6 1HE MET 6 -5.822 6.803 -0.467 48 HE3 MET 6 2HE MET 6 -6.640 8.393 -0.488 49 H PHE 7 H PHE 7 -6.948 1.116 1.707 50 HA PHE 7 HA PHE 7 -4.380 0.742 3.066 51 HB2 PHE 7 2HB PHE 7 -7.072 -0.627 2.989 52 HB3 PHE 7 1HB PHE 7 -5.808 -1.585 3.647 53 HD1 PHE 7 HD1 PHE 7 -4.642 -0.824 5.795 54 HD2 PHE 7 HD2 PHE 7 -7.978 1.355 4.173 55 HE1 PHE 7 HE1 PHE 7 -4.916 0.346 7.918 56 HE2 PHE 7 HE2 PHE 7 -8.257 2.517 6.293 57 HZ PHE 7 HZ PHE 7 -6.730 2.028 8.205 58 H ASP 8 H ASP 8 -6.019 -0.901 0.407 59 HA ASP 8 HA ASP 8 -4.132 -3.025 -0.101 60 HB2 ASP 8 1HB ASP 8 -6.353 -2.664 -1.219 61 HB3 ASP 8 2HB ASP 8 -5.644 -1.507 -2.309 62 HD2 ASP 8 HD2 ASP 8 -4.105 -3.863 -4.321 63 H ARG 9 H ARG 9 -4.252 0.257 -1.524 64 HA ARG 9 HA ARG 9 -1.675 0.174 -2.903 65 HB2 ARG 9 2HB ARG 9 -3.346 2.601 -1.999 66 HB3 ARG 9 1HB ARG 9 -1.829 2.781 -2.867 67 HG2 ARG 9 2HG ARG 9 -2.684 1.595 -4.849 68 HG3 ARG 9 1HG ARG 9 -4.182 1.169 -4.026 69 HD2 ARG 9 1HD ARG 9 -4.784 3.625 -3.813 70 HD3 ARG 9 2HD ARG 9 -3.284 4.061 -4.654 71 HH11 ARG 9 2HH2 ARG 9 -5.081 5.523 -5.186 72 HH12 ARG 9 1HH2 ARG 9 -6.054 5.957 -6.680 73 HH21 ARG 9 1HH1 ARG 9 -5.847 2.786 -8.009 74 HH22 ARG 9 2HH1 ARG 9 -6.457 4.509 -8.170 75 H ILE 10 H ILE 10 -2.518 1.843 0.193 76 HA ILE 10 HA ILE 10 0.072 2.622 1.008 77 HB ILE 10 HB ILE 10 -2.449 1.757 2.393 78 HG12 ILE 10 1HG1 ILE 10 -1.140 4.529 2.218 79 HG13 ILE 10 2HG1 ILE 10 -2.249 3.920 1.014 80 HG21 ILE 10 1HG2 ILE 10 -0.877 1.203 4.113 81 HG22 ILE 10 2HG2 ILE 10 -1.820 2.618 4.575 82 HG23 ILE 10 3HG2 ILE 10 -0.125 2.830 4.016 83 HD11 ILE 10 3HD1 ILE 10 -3.007 4.507 3.900 84 HD12 ILE 10 1HD1 ILE 10 -4.045 3.599 2.771 85 HD13 ILE 10 2HD1 ILE 10 -3.593 5.278 2.387 86 H GLY 11 H GLY 11 -1.428 -0.486 1.514 87 HA2 GLY 11 1HA GLY 11 0.602 -1.869 2.976 88 HA3 GLY 11 2HA GLY 11 -0.559 -2.679 1.876 89 H LYS 12 H LYS 12 0.558 -1.227 -0.415 90 HA LYS 12 HA LYS 12 3.394 -2.141 -0.679 91 HB2 LYS 12 1HB LYS 12 3.071 -3.390 -2.773 92 HB3 LYS 12 2HB LYS 12 2.124 -4.116 -1.494 93 HG2 LYS 12 2HG LYS 12 0.034 -3.016 -2.384 94 HG3 LYS 12 1HG LYS 12 0.947 -2.254 -3.673 95 HD2 LYS 12 2HD LYS 12 0.653 -5.297 -3.249 96 HD3 LYS 12 1HD LYS 12 -0.343 -4.351 -4.329 97 HE2 LYS 12 1HE LYS 12 2.712 -4.736 -4.658 98 HE3 LYS 12 2HE LYS 12 1.470 -5.653 -5.499 99 HZ1 LYS 12 2HZ LYS 12 1.826 -2.719 -5.727 100 HZ3 LYS 12 1HZ LYS 12 0.679 -3.589 -6.501 101 H ASP 13 H ASP 13 2.519 0.392 -0.321 102 HA ASP 13 HA ASP 13 3.898 1.703 -2.644 103 HB2 ASP 13 2HB ASP 13 1.305 2.220 -2.301 104 HB3 ASP 13 1HB ASP 13 1.841 3.082 -0.913 105 HD2 ASP 13 HD2 ASP 13 2.414 4.554 -4.632 106 H VAL 14 H VAL 14 3.080 2.043 0.794 107 HA VAL 14 HA VAL 14 5.970 2.858 1.090 108 HB VAL 14 HB VAL 14 5.645 4.193 2.986 109 HG11 VAL 14 3HG2 VAL 14 5.663 5.178 0.709 110 HG12 VAL 14 1HG2 VAL 14 3.888 5.129 0.647 111 HG13 VAL 14 2HG2 VAL 14 4.707 6.188 1.841 112 HG21 VAL 14 1HG1 VAL 14 3.347 4.977 3.754 113 HG22 VAL 14 2HG1 VAL 14 3.523 3.214 3.951 114 HG23 VAL 14 3HG1 VAL 14 2.586 3.852 2.584 115 H TYR 15 H TYR 15 5.133 0.767 0.761 116 HA TYR 15 HA TYR 15 6.566 -0.906 2.832 117 HB2 TYR 15 1HB TYR 15 4.119 -1.489 2.994 118 HB3 TYR 15 2HB TYR 15 4.102 -1.804 1.279 119 HD1 TYR 15 HD2 TYR 15 5.675 -2.917 4.499 120 HD2 TYR 15 HD1 TYR 15 4.901 -3.994 0.412 121 HE1 TYR 15 HE2 TYR 15 6.353 -5.217 4.984 122 HE2 TYR 15 HE1 TYR 15 5.575 -6.294 0.893 123 HH TYR 15 HH TYR 15 6.625 -7.285 4.166 124 H ASP 16 H ASP 16 5.650 -0.371 -0.560 125 HA ASP 16 HA ASP 16 7.954 -2.070 -1.409 126 HB2 ASP 16 1HB ASP 16 5.743 -2.143 -2.754 127 HB3 ASP 16 2HB ASP 16 6.120 -0.501 -3.229 128 HD2 ASP 16 HD2 ASP 16 7.634 -0.140 -4.628 129 H LYS 17 H LYS 17 7.145 1.388 -1.069 130 HA LYS 17 HA LYS 17 9.655 2.270 -2.299 131 HB2 LYS 17 2HB LYS 17 7.575 3.698 -2.080 132 HB3 LYS 17 1HB LYS 17 7.811 3.768 -0.336 133 HG2 LYS 17 2HG LYS 17 10.053 4.932 -0.754 134 HG3 LYS 17 1HG LYS 17 9.740 4.892 -2.483 135 HD2 LYS 17 2HD LYS 17 7.979 6.314 -0.373 136 HD3 LYS 17 1HD LYS 17 9.243 7.088 -1.320 137 HE2 LYS 17 2HE LYS 17 7.986 6.564 -3.468 138 HE3 LYS 17 1HE LYS 17 6.690 5.816 -2.523 139 HZ1 LYS 17 2HZ LYS 17 6.317 7.920 -1.422 140 HZ3 LYS 17 1HZ LYS 17 6.162 8.073 -3.043 141 H VAL 18 H VAL 18 8.889 0.820 0.838 142 HA VAL 18 HA VAL 18 11.233 1.994 2.182 143 HB VAL 18 HB VAL 18 10.631 1.149 4.158 144 HG11 VAL 18 1HG1 VAL 18 9.171 3.094 3.602 145 HG12 VAL 18 2HG1 VAL 18 8.324 2.002 4.727 146 HG13 VAL 18 3HG1 VAL 18 7.926 1.985 2.997 147 HG21 VAL 18 3HG2 VAL 18 8.672 -0.352 4.778 148 HG22 VAL 18 1HG2 VAL 18 8.626 -0.778 3.047 149 HG23 VAL 18 2HG2 VAL 18 10.071 -1.115 4.002 150 H LYS 19 H LYS 19 9.985 -1.166 1.390 151 HA LYS 19 HA LYS 19 12.448 -2.627 1.808 152 HB2 LYS 19 1HB LYS 19 10.113 -3.303 -0.081 153 HB3 LYS 19 2HB LYS 19 11.476 -4.381 0.167 154 HG2 LYS 19 1HG LYS 19 11.015 -4.529 2.625 155 HG3 LYS 19 2HG LYS 19 9.675 -3.406 2.458 156 HD2 LYS 19 1HD LYS 19 8.742 -5.582 2.595 157 HD3 LYS 19 2HD LYS 19 8.465 -5.013 0.951 158 HE2 LYS 19 2HE LYS 19 10.407 -6.469 0.145 159 HE3 LYS 19 1HE LYS 19 10.693 -6.998 1.810 160 HZ1 LYS 19 2HZ LYS 19 8.483 -7.953 1.845 161 HZ3 LYS 19 1HZ LYS 19 9.368 -8.580 0.622 162 H GLU 20 H GLU 20 11.980 -0.303 -0.592 163 HA GLU 20 HA GLU 20 13.853 -1.467 -2.587 164 HB2 GLU 20 1HB GLU 20 11.698 -0.630 -3.433 165 HB3 GLU 20 2HB GLU 20 12.086 0.936 -2.774 166 HG2 GLU 20 2HG GLU 20 12.458 1.027 -5.149 167 HG3 GLU 20 1HG GLU 20 14.014 1.186 -4.349 168 HE2 GLU 20 HE2 GLU 20 11.924 -0.852 -6.056 169 HN1 NH2 21 2HN NH2 21 13.569 1.855 -1.424 170 HN2 NH2 21 1HN NH2 21 14.416 1.125 -0.055 Start of MODEL 22 1 H1 ACE 1 3HA ACE 1 -12.923 -1.371 -3.779 2 H2 ACE 1 1HA ACE 1 -12.220 -2.963 -4.123 3 H3 ACE 1 2HA ACE 1 -11.351 -1.833 -3.063 4 H GLU 1 H GLU 1 -14.410 -2.696 -0.684 5 HA GLU 1 HA GLU 1 -14.428 -0.444 -2.354 6 HB2 GLU 1 2HB GLU 1 -15.160 -0.686 0.614 7 HB3 GLU 1 1HB GLU 1 -15.578 0.651 -0.417 8 HG2 GLU 1 2HG GLU 1 -17.530 -0.493 -0.416 9 HG3 GLU 1 1HG GLU 1 -16.839 -0.828 -1.992 10 HE2 GLU 1 HE2 GLU 1 -17.215 -2.001 1.195 11 H SER 2 H SER 2 -14.197 1.727 -0.557 12 HA SER 2 HA SER 2 -11.650 2.843 -1.069 13 HB2 SER 2 2HB SER 2 -13.788 4.031 -0.334 14 HB3 SER 2 1HB SER 2 -13.306 3.658 1.297 15 HG SER 2 HG SER 2 -11.324 4.734 0.895 16 H ALA 3 H ALA 3 -12.672 1.428 1.935 17 HA ALA 3 HA ALA 3 -9.931 1.562 3.081 18 HB1 ALA 3 3HB ALA 3 -12.004 1.806 4.559 19 HB2 ALA 3 1HB ALA 3 -12.402 0.089 4.235 20 HB3 ALA 3 2HB ALA 3 -10.931 0.511 5.158 21 H LYS 4 H LYS 4 -10.672 -0.182 0.959 22 HA LYS 4 HA LYS 4 -8.563 -2.189 1.391 23 HB2 LYS 4 2HB LYS 4 -11.368 -2.945 0.277 24 HB3 LYS 4 1HB LYS 4 -9.986 -4.023 0.132 25 HG2 LYS 4 2HG LYS 4 -9.818 -4.195 2.647 26 HG3 LYS 4 1HG LYS 4 -11.246 -3.168 2.806 27 HD2 LYS 4 1HD LYS 4 -12.613 -4.843 1.494 28 HD3 LYS 4 2HD LYS 4 -11.191 -5.881 1.338 29 HE2 LYS 4 2HE LYS 4 -11.073 -6.103 3.871 30 HE3 LYS 4 1HE LYS 4 -12.498 -5.064 4.027 31 HZ1 LYS 4 2HZ LYS 4 -13.054 -7.402 4.106 32 HZ3 LYS 4 1HZ LYS 4 -12.404 -7.682 2.632 33 H HIS 5 H HIS 5 -9.308 0.159 -0.231 34 HA HIS 5 HA HIS 5 -7.632 -0.542 -2.633 35 HB2 HIS 5 2HB HIS 5 -10.072 0.200 -3.179 36 HB3 HIS 5 1HB HIS 5 -9.655 1.798 -2.572 37 HD2 HIS 5 HD2 HIS 5 -8.561 -0.827 -5.275 38 HE1 HIS 5 HE1 HIS 5 -6.978 2.803 -6.544 39 HE2 HIS 5 HE2 HIS 5 -7.242 0.347 -7.255 40 H MET 6 H MET 6 -8.195 1.894 -0.056 41 HA MET 6 HA MET 6 -5.709 3.355 -0.747 42 HB2 MET 6 1HB MET 6 -7.338 3.774 1.845 43 HB3 MET 6 2HB MET 6 -6.162 4.849 1.116 44 HG2 MET 6 2HG MET 6 -8.103 4.671 -0.924 45 HG3 MET 6 1HG MET 6 -9.084 4.493 0.516 46 HE1 MET 6 3HE MET 6 -5.869 6.721 -0.601 47 HE2 MET 6 1HE MET 6 -6.695 8.305 -0.677 48 HE3 MET 6 2HE MET 6 -7.204 6.983 -1.767 49 H PHE 7 H PHE 7 -6.979 1.049 1.685 50 HA PHE 7 HA PHE 7 -4.431 0.757 3.113 51 HB2 PHE 7 1HB PHE 7 -7.118 -0.616 3.032 52 HB3 PHE 7 2HB PHE 7 -5.863 -1.592 3.686 53 HD1 PHE 7 HD1 PHE 7 -4.686 -0.843 5.833 54 HD2 PHE 7 HD2 PHE 7 -8.009 1.365 4.221 55 HE1 PHE 7 HE1 PHE 7 -4.951 0.321 7.962 56 HE2 PHE 7 HE2 PHE 7 -8.277 2.521 6.346 57 HZ PHE 7 HZ PHE 7 -6.753 2.015 8.254 58 H ASP 8 H ASP 8 -6.017 -0.966 0.481 59 HA ASP 8 HA ASP 8 -4.100 -3.073 0.019 60 HB2 ASP 8 1HB ASP 8 -6.315 -2.758 -1.124 61 HB3 ASP 8 2HB ASP 8 -5.612 -1.608 -2.224 62 HD2 ASP 8 HD2 ASP 8 -4.184 -2.282 -3.649 63 H ARG 9 H ARG 9 -4.248 0.182 -1.455 64 HA ARG 9 HA ARG 9 -1.660 0.098 -2.810 65 HB2 ARG 9 1HB ARG 9 -3.327 2.562 -1.998 66 HB3 ARG 9 2HB ARG 9 -1.859 2.684 -2.942 67 HG2 ARG 9 2HG ARG 9 -4.375 1.152 -3.865 68 HG3 ARG 9 1HG ARG 9 -3.987 2.814 -4.286 69 HD2 ARG 9 1HD ARG 9 -1.859 2.069 -5.414 70 HD3 ARG 9 2HD ARG 9 -2.195 0.395 -5.021 71 HH11 ARG 9 2HH2 ARG 9 -3.767 -0.973 -5.311 72 HH12 ARG 9 1HH2 ARG 9 -4.766 -1.721 -6.656 73 HH21 ARG 9 1HH1 ARG 9 -4.624 1.097 -8.633 74 HH22 ARG 9 2HH1 ARG 9 -5.218 -0.625 -8.410 75 H ILE 10 H ILE 10 -2.551 1.831 0.240 76 HA ILE 10 HA ILE 10 0.019 2.670 1.060 77 HB ILE 10 HB ILE 10 -2.501 1.791 2.438 78 HG12 ILE 10 1HG1 ILE 10 -1.234 4.580 2.220 79 HG13 ILE 10 2HG1 ILE 10 -2.323 3.931 1.020 80 HG21 ILE 10 1HG2 ILE 10 -0.939 1.298 4.185 81 HG22 ILE 10 2HG2 ILE 10 -0.214 2.935 4.065 82 HG23 ILE 10 3HG2 ILE 10 -1.912 2.703 4.608 83 HD11 ILE 10 3HD1 ILE 10 -3.705 5.289 2.353 84 HD12 ILE 10 1HD1 ILE 10 -4.127 3.612 2.773 85 HD13 ILE 10 2HD1 ILE 10 -3.114 4.564 3.887 86 H GLY 11 H GLY 11 -1.433 -0.450 1.619 87 HA2 GLY 11 1HA GLY 11 0.606 -1.757 3.137 88 HA3 GLY 11 2HA GLY 11 -0.526 -2.617 2.044 89 H LYS 12 H LYS 12 0.561 -1.226 -0.291 90 HA LYS 12 HA LYS 12 3.414 -2.123 -0.520 91 HB2 LYS 12 2HB LYS 12 1.314 -3.014 -2.640 92 HB3 LYS 12 1HB LYS 12 3.041 -3.226 -2.759 93 HG2 LYS 12 2HG LYS 12 2.566 -5.330 -2.124 94 HG3 LYS 12 1HG LYS 12 2.849 -4.661 -0.529 95 HD2 LYS 12 2HD LYS 12 0.276 -4.349 -0.311 96 HD3 LYS 12 1HD LYS 12 0.103 -5.104 -1.894 97 HE2 LYS 12 1HE LYS 12 1.205 -7.220 -1.001 98 HE3 LYS 12 2HE LYS 12 1.386 -6.454 0.584 99 HZ1 LYS 12 2HZ LYS 12 -1.202 -6.924 -0.792 100 HZ3 LYS 12 1HZ LYS 12 -1.033 -6.217 0.672 101 H ASP 13 H ASP 13 2.510 0.425 -0.198 102 HA ASP 13 HA ASP 13 3.856 1.698 -2.566 103 HB2 ASP 13 1HB ASP 13 1.278 2.205 -2.214 104 HB3 ASP 13 2HB ASP 13 1.808 3.089 -0.835 105 HD2 ASP 13 HD2 ASP 13 1.878 2.851 -4.182 106 H VAL 14 H VAL 14 3.095 2.099 0.872 107 HA VAL 14 HA VAL 14 5.983 2.951 1.104 108 HB VAL 14 HB VAL 14 5.680 4.316 2.983 109 HG11 VAL 14 1HG1 VAL 14 3.848 5.188 0.676 110 HG12 VAL 14 2HG1 VAL 14 5.623 5.265 0.692 111 HG13 VAL 14 3HG1 VAL 14 4.681 6.277 1.833 112 HG21 VAL 14 3HG2 VAL 14 3.388 5.075 3.796 113 HG22 VAL 14 1HG2 VAL 14 2.616 3.922 2.662 114 HG23 VAL 14 2HG2 VAL 14 3.597 3.318 4.015 115 H TYR 15 H TYR 15 5.142 0.840 0.829 116 HA TYR 15 HA TYR 15 6.644 -0.764 2.888 117 HB2 TYR 15 2HB TYR 15 4.259 -1.462 3.161 118 HB3 TYR 15 1HB TYR 15 4.165 -1.750 1.439 119 HD1 TYR 15 HD2 TYR 15 5.947 -2.887 4.562 120 HD2 TYR 15 HD1 TYR 15 4.983 -3.884 0.491 121 HE1 TYR 15 HE2 TYR 15 6.929 -5.110 4.873 122 HE2 TYR 15 HE1 TYR 15 5.967 -6.103 0.806 123 HH TYR 15 HH TYR 15 7.415 -7.071 3.923 124 H ASP 16 H ASP 16 5.622 -0.296 -0.497 125 HA ASP 16 HA ASP 16 7.908 -1.989 -1.418 126 HB2 ASP 16 2HB ASP 16 5.659 -2.062 -2.692 127 HB3 ASP 16 1HB ASP 16 6.018 -0.416 -3.174 128 HD2 ASP 16 HD2 ASP 16 8.223 -1.274 -5.682 129 H LYS 17 H LYS 17 7.143 1.477 -1.063 130 HA LYS 17 HA LYS 17 9.643 2.290 -2.370 131 HB2 LYS 17 1HB LYS 17 7.597 3.772 -2.128 132 HB3 LYS 17 2HB LYS 17 7.872 3.861 -0.391 133 HG2 LYS 17 2HG LYS 17 10.098 5.004 -0.829 134 HG3 LYS 17 1HG LYS 17 9.830 4.857 -2.568 135 HD2 LYS 17 2HD LYS 17 7.737 6.275 -2.359 136 HD3 LYS 17 1HD LYS 17 8.006 6.414 -0.617 137 HE2 LYS 17 2HE LYS 17 10.232 7.571 -1.052 138 HE3 LYS 17 1HE LYS 17 9.962 7.432 -2.796 139 HZ1 LYS 17 2HZ LYS 17 7.982 8.782 -2.563 140 HZ3 LYS 17 1HZ LYS 17 9.297 9.574 -2.000 141 H VAL 18 H VAL 18 8.920 0.906 0.801 142 HA VAL 18 HA VAL 18 11.359 1.997 2.045 143 HB VAL 18 HB VAL 18 10.777 1.250 4.053 144 HG11 VAL 18 3HG2 VAL 18 8.516 2.173 4.665 145 HG12 VAL 18 1HG2 VAL 18 8.043 2.081 2.956 146 HG13 VAL 18 2HG2 VAL 18 9.330 3.197 3.455 147 HG21 VAL 18 1HG1 VAL 18 8.704 -0.686 3.088 148 HG22 VAL 18 2HG1 VAL 18 8.822 -0.189 4.798 149 HG23 VAL 18 3HG1 VAL 18 10.178 -1.007 4.004 150 H LYS 19 H LYS 19 9.962 -1.110 1.364 151 HA LYS 19 HA LYS 19 12.317 -2.715 1.757 152 HB2 LYS 19 2HB LYS 19 9.909 -3.500 1.503 153 HB3 LYS 19 1HB LYS 19 10.040 -3.292 -0.239 154 HG2 LYS 19 2HG LYS 19 11.832 -5.071 -0.301 155 HG3 LYS 19 1HG LYS 19 11.793 -5.191 1.460 156 HD2 LYS 19 1HD LYS 19 9.364 -5.896 1.357 157 HD3 LYS 19 2HD LYS 19 9.386 -5.800 -0.396 158 HE2 LYS 19 1HE LYS 19 11.170 -7.700 1.286 159 HE3 LYS 19 2HE LYS 19 9.620 -8.146 0.579 160 HZ1 LYS 19 2HZ LYS 19 11.403 -8.848 -0.820 161 HZ3 LYS 19 1HZ LYS 19 10.508 -7.734 -1.613 162 H GLU 20 H GLU 20 11.907 -0.402 -0.701 163 HA GLU 20 HA GLU 20 13.691 -1.669 -2.711 164 HB2 GLU 20 1HB GLU 20 11.557 -0.780 -3.534 165 HB3 GLU 20 2HB GLU 20 11.988 0.785 -2.899 166 HG2 GLU 20 2HG GLU 20 12.319 0.834 -5.281 167 HG3 GLU 20 1HG GLU 20 13.894 0.978 -4.518 168 HE2 GLU 20 HE2 GLU 20 15.267 -0.609 -4.668 169 HN1 NH2 21 2HN NH2 21 13.550 1.682 -1.608 170 HN2 NH2 21 1HN NH2 21 14.400 0.950 -0.242 Start of MODEL 23 1 H1 ACE 1 3HA ACE 1 -13.135 -4.418 -0.225 2 H2 ACE 1 1HA ACE 1 -12.604 -4.860 -1.865 3 H3 ACE 1 2HA ACE 1 -14.336 -4.612 -1.535 4 H GLU 1 H GLU 1 -14.698 -2.380 -0.464 5 HA GLU 1 HA GLU 1 -14.241 -0.370 -2.360 6 HB2 GLU 1 2HB GLU 1 -15.334 -0.031 0.470 7 HB3 GLU 1 1HB GLU 1 -15.570 1.060 -0.878 8 HG2 GLU 1 1HG GLU 1 -16.725 -1.698 -0.603 9 HG3 GLU 1 2HG GLU 1 -17.537 -0.126 -0.484 10 HE2 GLU 1 HE2 GLU 1 -17.747 1.084 -2.247 11 H SER 2 H SER 2 -14.112 1.789 -0.469 12 HA SER 2 HA SER 2 -11.555 2.934 -0.964 13 HB2 SER 2 2HB SER 2 -13.663 4.126 -0.196 14 HB3 SER 2 1HB SER 2 -13.208 3.687 1.424 15 HG SER 2 HG SER 2 -11.208 4.758 1.090 16 H ALA 3 H ALA 3 -12.553 1.454 2.001 17 HA ALA 3 HA ALA 3 -9.806 1.566 3.135 18 HB1 ALA 3 3HB ALA 3 -10.788 0.491 5.206 19 HB2 ALA 3 1HB ALA 3 -12.271 0.087 4.290 20 HB3 ALA 3 2HB ALA 3 -11.859 1.798 4.631 21 H LYS 4 H LYS 4 -10.535 -0.130 0.994 22 HA LYS 4 HA LYS 4 -8.406 -2.103 1.363 23 HB2 LYS 4 1HB LYS 4 -11.032 -3.087 1.671 24 HB3 LYS 4 2HB LYS 4 -10.833 -3.328 -0.043 25 HG2 LYS 4 1HG LYS 4 -9.021 -4.466 2.195 26 HG3 LYS 4 2HG LYS 4 -10.319 -5.340 1.396 27 HD2 LYS 4 2HD LYS 4 -9.093 -5.156 -0.813 28 HD3 LYS 4 1HD LYS 4 -7.753 -4.350 -0.012 29 HE2 LYS 4 2HE LYS 4 -8.722 -7.211 0.668 30 HE3 LYS 4 1HE LYS 4 -7.420 -6.834 -0.458 31 HZ1 LYS 4 2HZ LYS 4 -6.590 -7.381 1.724 32 HZ3 LYS 4 1HZ LYS 4 -7.426 -6.166 2.429 33 H HIS 5 H HIS 5 -9.237 0.204 -0.209 34 HA HIS 5 HA HIS 5 -7.634 -0.436 -2.666 35 HB2 HIS 5 2HB HIS 5 -10.061 0.254 -3.155 36 HB3 HIS 5 1HB HIS 5 -9.762 1.803 -2.375 37 HD2 HIS 5 HD2 HIS 5 -7.977 -0.350 -5.190 38 HE1 HIS 5 HE1 HIS 5 -7.974 3.601 -6.493 39 HE2 HIS 5 HE2 HIS 5 -7.256 1.233 -7.195 40 H MET 6 H MET 6 -8.120 1.968 -0.035 41 HA MET 6 HA MET 6 -5.625 3.400 -0.756 42 HB2 MET 6 2HB MET 6 -7.229 3.798 1.863 43 HB3 MET 6 1HB MET 6 -6.055 4.882 1.139 44 HG2 MET 6 2HG MET 6 -7.977 4.760 -0.886 45 HG3 MET 6 1HG MET 6 -8.992 4.528 0.522 46 HE1 MET 6 3HE MET 6 -9.720 6.385 2.186 47 HE2 MET 6 1HE MET 6 -8.724 7.820 2.570 48 HE3 MET 6 2HE MET 6 -8.103 6.183 2.932 49 H PHE 7 H PHE 7 -6.881 1.133 1.723 50 HA PHE 7 HA PHE 7 -4.299 0.767 3.057 51 HB2 PHE 7 1HB PHE 7 -7.000 -0.591 3.034 52 HB3 PHE 7 2HB PHE 7 -5.736 -1.543 3.695 53 HD1 PHE 7 HD1 PHE 7 -4.531 -0.742 5.811 54 HD2 PHE 7 HD2 PHE 7 -7.895 1.403 4.202 55 HE1 PHE 7 HE1 PHE 7 -4.780 0.459 7.922 56 HE2 PHE 7 HE2 PHE 7 -8.149 2.597 6.309 57 HZ PHE 7 HZ PHE 7 -6.595 2.141 8.206 58 H ASP 8 H ASP 8 -5.994 -0.925 0.457 59 HA ASP 8 HA ASP 8 -4.134 -3.073 -0.024 60 HB2 ASP 8 1HB ASP 8 -6.386 -2.681 -1.104 61 HB3 ASP 8 2HB ASP 8 -5.653 -1.607 -2.258 62 HD2 ASP 8 HD2 ASP 8 -4.201 -4.135 -4.142 63 H ARG 9 H ARG 9 -4.239 0.189 -1.506 64 HA ARG 9 HA ARG 9 -1.687 0.033 -2.929 65 HB2 ARG 9 1HB ARG 9 -3.362 2.483 -2.101 66 HB3 ARG 9 2HB ARG 9 -1.818 2.654 -2.922 67 HG2 ARG 9 2HG ARG 9 -2.601 1.376 -4.887 68 HG3 ARG 9 1HG ARG 9 -4.155 1.041 -4.123 69 HD2 ARG 9 1HD ARG 9 -4.758 3.461 -4.113 70 HD3 ARG 9 2HD ARG 9 -3.147 3.903 -4.709 71 HH11 ARG 9 1HH1 ARG 9 -4.686 5.403 -5.563 72 HH12 ARG 9 2HH1 ARG 9 -5.343 5.861 -7.214 73 HH21 ARG 9 2HH2 ARG 9 -5.109 2.653 -8.445 74 HH22 ARG 9 1HH2 ARG 9 -5.565 4.406 -8.734 75 H ILE 10 H ILE 10 -2.469 1.795 0.137 76 HA ILE 10 HA ILE 10 0.139 2.562 0.890 77 HB ILE 10 HB ILE 10 -2.369 1.756 2.336 78 HG12 ILE 10 2HG1 ILE 10 -1.033 4.509 2.084 79 HG13 ILE 10 1HG1 ILE 10 -2.164 3.885 0.907 80 HG21 ILE 10 1HG2 ILE 10 -0.010 2.837 3.902 81 HG22 ILE 10 2HG2 ILE 10 -0.780 1.223 4.045 82 HG23 ILE 10 3HG2 ILE 10 -1.700 2.658 4.489 83 HD11 ILE 10 3HD1 ILE 10 -3.481 5.282 2.271 84 HD12 ILE 10 1HD1 ILE 10 -2.876 4.540 3.791 85 HD13 ILE 10 2HD1 ILE 10 -3.938 3.616 2.699 86 H GLY 11 H GLY 11 -1.379 -0.518 1.489 87 HA2 GLY 11 1HA GLY 11 0.639 -1.894 2.971 88 HA3 GLY 11 2HA GLY 11 -0.519 -2.715 1.879 89 H LYS 12 H LYS 12 0.569 -1.333 -0.452 90 HA LYS 12 HA LYS 12 3.412 -2.213 -0.701 91 HB2 LYS 12 2HB LYS 12 1.826 -4.187 -1.404 92 HB3 LYS 12 1HB LYS 12 1.336 -3.207 -2.780 93 HG2 LYS 12 2HG LYS 12 3.735 -3.195 -3.599 94 HG3 LYS 12 1HG LYS 12 4.239 -4.096 -2.169 95 HD2 LYS 12 1HD LYS 12 2.753 -6.016 -2.862 96 HD3 LYS 12 2HD LYS 12 2.234 -5.133 -4.289 97 HE2 LYS 12 2HE LYS 12 5.166 -5.960 -3.704 98 HE3 LYS 12 1HE LYS 12 4.041 -6.890 -4.690 99 HZ1 LYS 12 2HZ LYS 12 5.433 -5.546 -6.062 100 HZ3 LYS 12 1HZ LYS 12 3.883 -5.055 -6.229 101 H ASP 13 H ASP 13 2.555 0.287 -0.420 102 HA ASP 13 HA ASP 13 3.874 1.550 -2.789 103 HB2 ASP 13 1HB ASP 13 1.281 2.041 -2.450 104 HB3 ASP 13 2HB ASP 13 1.805 2.944 -1.085 105 HD2 ASP 13 HD2 ASP 13 3.094 5.640 -2.845 106 H VAL 14 H VAL 14 3.054 1.963 0.643 107 HA VAL 14 HA VAL 14 5.926 2.847 0.915 108 HB VAL 14 HB VAL 14 5.578 4.202 2.783 109 HG11 VAL 14 3HG2 VAL 14 5.564 5.153 0.496 110 HG12 VAL 14 1HG2 VAL 14 4.586 6.158 1.612 111 HG13 VAL 14 2HG2 VAL 14 3.791 5.060 0.437 112 HG21 VAL 14 1HG1 VAL 14 3.260 4.955 3.543 113 HG22 VAL 14 2HG1 VAL 14 2.523 3.786 2.401 114 HG23 VAL 14 3HG1 VAL 14 3.477 3.202 3.780 115 H TYR 15 H TYR 15 5.159 0.741 0.629 116 HA TYR 15 HA TYR 15 6.663 -0.845 2.710 117 HB2 TYR 15 1HB TYR 15 4.298 -1.592 2.991 118 HB3 TYR 15 2HB TYR 15 4.170 -1.853 1.267 119 HD1 TYR 15 HD1 TYR 15 6.044 -3.019 4.325 120 HD2 TYR 15 HD2 TYR 15 4.974 -3.965 0.268 121 HE1 TYR 15 HE1 TYR 15 7.082 -5.224 4.565 122 HE2 TYR 15 HE2 TYR 15 6.017 -6.165 0.511 123 HH TYR 15 HH TYR 15 7.135 -7.550 1.849 124 H ASP 16 H ASP 16 5.605 -0.381 -0.693 125 HA ASP 16 HA ASP 16 7.819 -2.092 -1.728 126 HB2 ASP 16 1HB ASP 16 5.582 -1.958 -2.970 127 HB3 ASP 16 2HB ASP 16 6.016 -0.307 -3.351 128 HD2 ASP 16 HD2 ASP 16 6.873 -3.566 -3.659 129 H LYS 17 H LYS 17 7.140 1.398 -1.268 130 HA LYS 17 HA LYS 17 9.746 2.216 -2.435 131 HB2 LYS 17 2HB LYS 17 7.691 3.780 -0.756 132 HB3 LYS 17 1HB LYS 17 9.159 4.490 -1.399 133 HG2 LYS 17 2HG LYS 17 8.451 4.177 -3.727 134 HG3 LYS 17 1HG LYS 17 7.055 3.217 -3.248 135 HD2 LYS 17 1HD LYS 17 6.106 5.212 -1.993 136 HD3 LYS 17 2HD LYS 17 7.471 6.190 -2.548 137 HE2 LYS 17 2HE LYS 17 6.774 5.770 -4.965 138 HE3 LYS 17 1HE LYS 17 5.415 4.785 -4.399 139 HZ1 LYS 17 2HZ LYS 17 5.836 7.662 -3.807 140 HZ3 LYS 17 1HZ LYS 17 4.768 7.049 -4.882 141 H VAL 18 H VAL 18 8.772 0.758 0.409 142 HA VAL 18 HA VAL 18 10.783 1.956 2.250 143 HB VAL 18 HB VAL 18 8.411 0.233 2.927 144 HG11 VAL 18 3HG2 VAL 18 8.928 0.148 5.255 145 HG12 VAL 18 1HG2 VAL 18 10.560 0.838 4.937 146 HG13 VAL 18 2HG2 VAL 18 10.084 -0.761 4.275 147 HG21 VAL 18 1HG1 VAL 18 7.935 2.664 2.743 148 HG22 VAL 18 2HG1 VAL 18 7.720 2.076 4.399 149 HG23 VAL 18 3HG1 VAL 18 9.186 3.002 3.972 150 H LYS 19 H LYS 19 9.814 -1.236 1.059 151 HA LYS 19 HA LYS 19 12.209 -2.610 1.942 152 HB2 LYS 19 1HB LYS 19 9.929 -3.588 1.296 153 HB3 LYS 19 2HB LYS 19 10.339 -3.341 -0.397 154 HG2 LYS 19 1HG LYS 19 12.252 -4.971 -0.157 155 HG3 LYS 19 2HG LYS 19 11.942 -5.103 1.577 156 HD2 LYS 19 2HD LYS 19 9.625 -6.017 1.088 157 HD3 LYS 19 1HD LYS 19 9.948 -5.898 -0.646 158 HE2 LYS 19 2HE LYS 19 11.877 -7.536 -0.401 159 HE3 LYS 19 1HE LYS 19 11.566 -7.645 1.338 160 HZ1 LYS 19 2HZ LYS 19 9.670 -8.407 -0.814 161 HZ3 LYS 19 1HZ LYS 19 10.539 -9.439 0.109 162 H GLU 20 H GLU 20 11.983 -0.236 -0.480 163 HA GLU 20 HA GLU 20 14.093 -1.303 -2.268 164 HB2 GLU 20 1HB GLU 20 11.929 -0.533 -3.269 165 HB3 GLU 20 2HB GLU 20 12.307 1.073 -2.690 166 HG2 GLU 20 1HG GLU 20 14.041 -0.561 -4.630 167 HG3 GLU 20 2HG GLU 20 12.744 0.514 -5.147 168 HE2 GLU 20 HE2 GLU 20 14.436 3.500 -4.524 169 HN1 NH2 21 2HN NH2 21 14.271 1.296 0.334 170 HN2 NH2 21 1HN NH2 21 13.486 1.971 -1.103 Start of MODEL 24 1 H1 ACE 1 3HA ACE 1 -12.194 -4.571 -3.065 2 H2 ACE 1 1HA ACE 1 -12.504 -4.548 -1.313 3 H3 ACE 1 2HA ACE 1 -13.868 -4.658 -2.463 4 H GLU 1 H GLU 1 -14.367 -2.758 -0.925 5 HA GLU 1 HA GLU 1 -14.417 -0.359 -2.359 6 HB2 GLU 1 2HB GLU 1 -15.061 -0.916 0.595 7 HB3 GLU 1 1HB GLU 1 -15.514 0.550 -0.212 8 HG2 GLU 1 1HG GLU 1 -16.899 -0.455 -1.846 9 HG3 GLU 1 2HG GLU 1 -16.469 -2.092 -1.331 10 HE2 GLU 1 HE2 GLU 1 -19.163 0.137 0.704 11 H SER 2 H SER 2 -14.208 1.618 -0.484 12 HA SER 2 HA SER 2 -11.688 2.847 -0.949 13 HB2 SER 2 2HB SER 2 -13.851 3.953 -0.181 14 HB3 SER 2 1HB SER 2 -13.382 3.516 1.436 15 HG SER 2 HG SER 2 -11.837 5.052 -0.379 16 H ALA 3 H ALA 3 -12.681 1.288 1.993 17 HA ALA 3 HA ALA 3 -9.942 1.451 3.149 18 HB1 ALA 3 3HB ALA 3 -12.390 -0.085 4.268 19 HB2 ALA 3 1HB ALA 3 -12.013 1.628 4.637 20 HB3 ALA 3 2HB ALA 3 -10.922 0.332 5.199 21 H LYS 4 H LYS 4 -10.670 -0.246 0.982 22 HA LYS 4 HA LYS 4 -8.523 -2.224 1.350 23 HB2 LYS 4 1HB LYS 4 -11.323 -2.990 0.238 24 HB3 LYS 4 2HB LYS 4 -9.946 -4.056 0.053 25 HG2 LYS 4 2HG LYS 4 -11.219 -3.295 2.751 26 HG3 LYS 4 1HG LYS 4 -11.507 -4.774 1.852 27 HD2 LYS 4 1HD LYS 4 -9.073 -5.418 2.066 28 HD3 LYS 4 2HD LYS 4 -8.758 -3.939 2.979 29 HE2 LYS 4 1HE LYS 4 -10.396 -4.685 4.772 30 HE3 LYS 4 2HE LYS 4 -10.716 -6.170 3.863 31 HZ1 LYS 4 2HZ LYS 4 -8.356 -6.723 4.067 32 HZ3 LYS 4 1HZ LYS 4 -8.059 -5.352 4.906 33 H HIS 5 H HIS 5 -9.306 0.149 -0.203 34 HA HIS 5 HA HIS 5 -7.635 -0.463 -2.630 35 HB2 HIS 5 2HB HIS 5 -10.008 0.219 -3.265 36 HB3 HIS 5 1HB HIS 5 -9.808 1.735 -2.393 37 HD2 HIS 5 HD2 HIS 5 -7.937 -0.236 -5.277 38 HE1 HIS 5 HE1 HIS 5 -7.372 3.816 -6.030 39 HE2 HIS 5 HE2 HIS 5 -6.832 1.484 -6.969 40 H MET 6 H MET 6 -8.225 1.908 0.015 41 HA MET 6 HA MET 6 -5.737 3.378 -0.627 42 HB2 MET 6 1HB MET 6 -7.376 3.728 1.969 43 HB3 MET 6 2HB MET 6 -6.193 4.822 1.276 44 HG2 MET 6 2HG MET 6 -8.098 4.712 -0.780 45 HG3 MET 6 1HG MET 6 -9.115 4.493 0.638 46 HE1 MET 6 3HE MET 6 -9.436 8.397 -0.215 47 HE2 MET 6 1HE MET 6 -9.223 7.056 -1.379 48 HE3 MET 6 2HE MET 6 -10.345 6.874 0.006 49 H PHE 7 H PHE 7 -6.990 1.022 1.761 50 HA PHE 7 HA PHE 7 -4.424 0.715 3.158 51 HB2 PHE 7 2HB PHE 7 -7.100 -0.684 3.053 52 HB3 PHE 7 1HB PHE 7 -5.843 -1.655 3.690 53 HD1 PHE 7 HD1 PHE 7 -4.669 -0.926 5.856 54 HD2 PHE 7 HD2 PHE 7 -8.024 1.260 4.280 55 HE1 PHE 7 HE1 PHE 7 -4.952 0.196 8.003 56 HE2 PHE 7 HE2 PHE 7 -8.311 2.375 6.423 57 HZ PHE 7 HZ PHE 7 -6.780 1.858 8.325 58 H ASP 8 H ASP 8 -6.010 -0.935 0.481 59 HA ASP 8 HA ASP 8 -4.098 -3.041 -0.009 60 HB2 ASP 8 2HB ASP 8 -6.307 -2.725 -1.155 61 HB3 ASP 8 1HB ASP 8 -5.615 -1.550 -2.231 62 HD2 ASP 8 HD2 ASP 8 -4.030 -3.855 -4.256 63 H ARG 9 H ARG 9 -4.239 0.228 -1.486 64 HA ARG 9 HA ARG 9 -1.604 0.005 -2.747 65 HB2 ARG 9 1HB ARG 9 -1.603 2.260 -3.474 66 HB3 ARG 9 2HB ARG 9 -3.137 1.486 -3.815 67 HG2 ARG 9 1HG ARG 9 -3.926 2.690 -1.560 68 HG3 ARG 9 2HG ARG 9 -2.519 3.703 -1.774 69 HD2 ARG 9 1HD ARG 9 -4.873 3.349 -3.769 70 HD3 ARG 9 2HD ARG 9 -4.652 4.691 -2.673 71 HH11 ARG 9 2HH1 ARG 9 -4.475 2.918 -5.611 72 HH12 ARG 9 1HH1 ARG 9 -3.747 3.432 -7.215 73 HH21 ARG 9 2HH2 ARG 9 -1.933 6.006 -5.827 74 HH22 ARG 9 1HH2 ARG 9 -2.406 5.060 -7.326 75 H ILE 10 H ILE 10 -2.562 1.801 0.269 76 HA ILE 10 HA ILE 10 -0.002 2.685 1.061 77 HB ILE 10 HB ILE 10 -2.496 1.774 2.468 78 HG12 ILE 10 1HG1 ILE 10 -1.266 4.579 2.224 79 HG13 ILE 10 2HG1 ILE 10 -2.365 3.910 1.044 80 HG21 ILE 10 1HG2 ILE 10 -0.222 2.960 4.082 81 HG22 ILE 10 2HG2 ILE 10 -1.913 2.697 4.630 82 HG23 ILE 10 3HG2 ILE 10 -0.916 1.309 4.207 83 HD11 ILE 10 3HD1 ILE 10 -4.129 3.567 2.849 84 HD12 ILE 10 1HD1 ILE 10 -3.758 5.243 2.378 85 HD13 ILE 10 2HD1 ILE 10 -3.113 4.569 3.914 86 H GLY 11 H GLY 11 -1.408 -0.459 1.677 87 HA2 GLY 11 2HA GLY 11 0.719 -1.697 3.148 88 HA3 GLY 11 1HA GLY 11 -0.455 -2.596 2.138 89 H LYS 12 H LYS 12 0.595 -1.178 -0.215 90 HA LYS 12 HA LYS 12 3.428 -2.077 -0.552 91 HB2 LYS 12 2HB LYS 12 2.991 -3.327 -2.677 92 HB3 LYS 12 1HB LYS 12 2.176 -4.059 -1.313 93 HG2 LYS 12 1HG LYS 12 -0.001 -3.020 -2.007 94 HG3 LYS 12 2HG LYS 12 0.780 -2.224 -3.371 95 HD2 LYS 12 2HD LYS 12 1.324 -4.461 -4.392 96 HD3 LYS 12 1HD LYS 12 0.703 -5.280 -2.967 97 HE2 LYS 12 1HE LYS 12 -1.007 -5.456 -4.651 98 HE3 LYS 12 2HE LYS 12 -1.622 -4.365 -3.414 99 HZ1 LYS 12 2HZ LYS 12 -1.041 -2.499 -4.842 100 HZ3 LYS 12 1HZ LYS 12 -2.066 -3.524 -5.598 101 H ASP 13 H ASP 13 2.492 0.500 -0.258 102 HA ASP 13 HA ASP 13 3.851 1.743 -2.636 103 HB2 ASP 13 1HB ASP 13 1.261 2.290 -2.249 104 HB3 ASP 13 2HB ASP 13 1.837 3.173 -0.894 105 HD2 ASP 13 HD2 ASP 13 1.860 2.907 -4.241 106 H VAL 14 H VAL 14 3.109 2.180 0.805 107 HA VAL 14 HA VAL 14 6.005 3.000 1.016 108 HB VAL 14 HB VAL 14 5.728 4.400 2.868 109 HG11 VAL 14 1HG1 VAL 14 3.902 5.262 0.553 110 HG12 VAL 14 2HG1 VAL 14 4.755 6.358 1.689 111 HG13 VAL 14 3HG1 VAL 14 5.678 5.312 0.562 112 HG21 VAL 14 3HG2 VAL 14 3.451 5.211 3.674 113 HG22 VAL 14 1HG2 VAL 14 3.634 3.456 3.925 114 HG23 VAL 14 2HG2 VAL 14 2.658 4.049 2.564 115 H TYR 15 H TYR 15 5.135 0.900 0.772 116 HA TYR 15 HA TYR 15 6.598 -0.680 2.871 117 HB2 TYR 15 1HB TYR 15 4.208 -1.360 3.149 118 HB3 TYR 15 2HB TYR 15 4.118 -1.703 1.438 119 HD1 TYR 15 HD2 TYR 15 5.866 -2.747 4.607 120 HD2 TYR 15 HD1 TYR 15 4.970 -3.860 0.550 121 HE1 TYR 15 HE2 TYR 15 6.842 -4.962 4.997 122 HE2 TYR 15 HE1 TYR 15 5.953 -6.069 0.944 123 HH TYR 15 HH TYR 15 6.967 -7.413 2.398 124 H ASP 16 H ASP 16 5.625 -0.262 -0.533 125 HA ASP 16 HA ASP 16 7.892 -2.014 -1.390 126 HB2 ASP 16 1HB ASP 16 5.650 -2.091 -2.682 127 HB3 ASP 16 2HB ASP 16 6.039 -0.466 -3.204 128 HD2 ASP 16 HD2 ASP 16 7.526 -0.159 -4.643 129 H LYS 17 H LYS 17 7.146 1.471 -1.133 130 HA LYS 17 HA LYS 17 9.690 2.217 -2.422 131 HB2 LYS 17 1HB LYS 17 7.757 3.822 -0.639 132 HB3 LYS 17 2HB LYS 17 9.249 4.505 -1.256 133 HG2 LYS 17 1HG LYS 17 8.572 4.231 -3.596 134 HG3 LYS 17 2HG LYS 17 7.116 3.349 -3.144 135 HD2 LYS 17 2HD LYS 17 6.195 5.375 -1.969 136 HD3 LYS 17 1HD LYS 17 7.679 6.257 -2.301 137 HE2 LYS 17 2HE LYS 17 6.046 7.014 -3.902 138 HE3 LYS 17 1HE LYS 17 7.252 6.093 -4.795 139 HZ1 LYS 17 2HZ LYS 17 5.713 4.192 -4.749 140 HZ3 LYS 17 1HZ LYS 17 4.604 5.062 -3.921 141 H VAL 18 H VAL 18 8.912 0.914 0.761 142 HA VAL 18 HA VAL 18 11.345 2.033 1.996 143 HB VAL 18 HB VAL 18 10.727 1.354 4.022 144 HG11 VAL 18 1HG1 VAL 18 8.021 2.176 2.854 145 HG12 VAL 18 2HG1 VAL 18 9.304 3.294 3.358 146 HG13 VAL 18 3HG1 VAL 18 8.456 2.301 4.571 147 HG21 VAL 18 3HG2 VAL 18 10.109 -0.899 4.028 148 HG22 VAL 18 1HG2 VAL 18 8.659 -0.593 3.069 149 HG23 VAL 18 2HG2 VAL 18 8.740 -0.052 4.766 150 H LYS 19 H LYS 19 9.928 -1.083 1.397 151 HA LYS 19 HA LYS 19 12.269 -2.691 1.864 152 HB2 LYS 19 1HB LYS 19 9.851 -3.455 1.633 153 HB3 LYS 19 2HB LYS 19 9.989 -3.314 -0.116 154 HG2 LYS 19 2HG LYS 19 11.744 -5.127 -0.112 155 HG3 LYS 19 1HG LYS 19 11.716 -5.170 1.654 156 HD2 LYS 19 2HD LYS 19 9.269 -5.840 1.595 157 HD3 LYS 19 1HD LYS 19 9.303 -5.806 -0.171 158 HE2 LYS 19 2HE LYS 19 11.062 -7.642 -0.174 159 HE3 LYS 19 1HE LYS 19 11.041 -7.667 1.597 160 HZ1 LYS 19 2HZ LYS 19 8.680 -8.246 1.493 161 HZ3 LYS 19 1HZ LYS 19 8.699 -8.224 -0.141 162 H GLU 20 H GLU 20 11.898 -0.461 -0.664 163 HA GLU 20 HA GLU 20 13.686 -1.814 -2.613 164 HB2 GLU 20 1HB GLU 20 11.551 -0.974 -3.477 165 HB3 GLU 20 2HB GLU 20 11.987 0.635 -2.944 166 HG2 GLU 20 2HG GLU 20 13.911 0.687 -4.570 167 HG3 GLU 20 1HG GLU 20 13.550 -0.967 -5.070 168 HE2 GLU 20 HE2 GLU 20 10.849 -0.144 -7.072 169 HN1 NH2 21 2HN NH2 21 13.513 1.587 -1.684 170 HN2 NH2 21 1HN NH2 21 14.372 0.942 -0.277 Start of MODEL 25 1 H1 ACE 1 3HA ACE 1 -12.052 -4.450 -1.522 2 H2 ACE 1 1HA ACE 1 -13.713 -4.650 -2.152 3 H3 ACE 1 2HA ACE 1 -12.344 -4.490 -3.277 4 H GLU 1 H GLU 1 -14.203 -2.791 -0.828 5 HA GLU 1 HA GLU 1 -14.460 -0.386 -2.218 6 HB2 GLU 1 2HB GLU 1 -14.913 -0.886 0.778 7 HB3 GLU 1 1HB GLU 1 -15.519 0.463 -0.132 8 HG2 GLU 1 1HG GLU 1 -17.373 -0.812 -0.025 9 HG3 GLU 1 2HG GLU 1 -16.810 -1.028 -1.672 10 HE2 GLU 1 HE2 GLU 1 -16.584 -4.455 -1.407 11 H SER 2 H SER 2 -14.215 1.664 -0.371 12 HA SER 2 HA SER 2 -11.712 2.871 -0.943 13 HB2 SER 2 2HB SER 2 -13.853 4.006 -0.163 14 HB3 SER 2 1HB SER 2 -13.345 3.623 1.459 15 HG SER 2 HG SER 2 -11.392 4.745 1.049 16 H ALA 3 H ALA 3 -12.632 1.438 2.082 17 HA ALA 3 HA ALA 3 -9.858 1.601 3.147 18 HB1 ALA 3 3HB ALA 3 -11.883 1.861 4.686 19 HB2 ALA 3 1HB ALA 3 -12.295 0.142 4.388 20 HB3 ALA 3 2HB ALA 3 -10.795 0.568 5.262 21 H LYS 4 H LYS 4 -10.662 -0.150 1.056 22 HA LYS 4 HA LYS 4 -8.562 -2.177 1.453 23 HB2 LYS 4 2HB LYS 4 -11.386 -2.868 0.346 24 HB3 LYS 4 1HB LYS 4 -10.042 -3.992 0.219 25 HG2 LYS 4 1HG LYS 4 -9.895 -4.190 2.706 26 HG3 LYS 4 2HG LYS 4 -11.231 -3.071 2.911 27 HD2 LYS 4 1HD LYS 4 -11.406 -5.788 1.470 28 HD3 LYS 4 2HD LYS 4 -11.860 -5.511 3.136 29 HE2 LYS 4 2HE LYS 4 -13.265 -4.235 0.691 30 HE3 LYS 4 1HE LYS 4 -13.831 -5.633 1.589 31 HZ1 LYS 4 2HZ LYS 4 -14.953 -3.670 2.305 32 HZ3 LYS 4 1HZ LYS 4 -14.073 -4.265 3.548 33 H HIS 5 H HIS 5 -9.305 0.186 -0.173 34 HA HIS 5 HA HIS 5 -7.658 -0.547 -2.587 35 HB2 HIS 5 1HB HIS 5 -10.049 0.160 -3.193 36 HB3 HIS 5 2HB HIS 5 -9.745 1.735 -2.461 37 HD2 HIS 5 HD2 HIS 5 -7.173 -0.266 -4.669 38 HE1 HIS 5 HE1 HIS 5 -8.130 3.176 -6.799 39 HE2 HIS 5 HE2 HIS 5 -6.584 1.122 -6.853 40 H MET 6 H MET 6 -8.180 1.907 -0.013 41 HA MET 6 HA MET 6 -5.688 3.340 -0.744 42 HB2 MET 6 1HB MET 6 -7.255 3.790 1.881 43 HB3 MET 6 2HB MET 6 -6.098 4.854 1.106 44 HG2 MET 6 2HG MET 6 -8.083 4.684 -0.868 45 HG3 MET 6 1HG MET 6 -9.043 4.509 0.593 46 HE1 MET 6 3HE MET 6 -9.150 7.013 -1.547 47 HE2 MET 6 1HE MET 6 -9.363 8.387 -0.423 48 HE3 MET 6 2HE MET 6 -10.272 6.871 -0.158 49 H PHE 7 H PHE 7 -6.940 1.050 1.709 50 HA PHE 7 HA PHE 7 -4.374 0.753 3.105 51 HB2 PHE 7 1HB PHE 7 -7.071 -0.603 3.066 52 HB3 PHE 7 2HB PHE 7 -5.817 -1.586 3.704 53 HD1 PHE 7 HD1 PHE 7 -7.926 1.392 4.264 54 HD2 PHE 7 HD2 PHE 7 -4.603 -0.846 5.834 55 HE1 PHE 7 HE1 PHE 7 -8.154 2.555 6.390 56 HE2 PHE 7 HE2 PHE 7 -4.827 0.323 7.964 57 HZ PHE 7 HZ PHE 7 -6.609 2.036 8.279 58 H ASP 8 H ASP 8 -6.005 -0.970 0.503 59 HA ASP 8 HA ASP 8 -4.104 -3.093 0.035 60 HB2 ASP 8 1HB ASP 8 -6.335 -2.774 -1.079 61 HB3 ASP 8 2HB ASP 8 -5.638 -1.642 -2.202 62 HD2 ASP 8 HD2 ASP 8 -4.102 -4.041 -4.163 63 H ARG 9 H ARG 9 -4.252 0.150 -1.463 64 HA ARG 9 HA ARG 9 -1.684 0.044 -2.859 65 HB2 ARG 9 2HB ARG 9 -3.343 2.501 -2.021 66 HB3 ARG 9 1HB ARG 9 -1.849 2.633 -2.937 67 HG2 ARG 9 2HG ARG 9 -2.772 1.312 -4.818 68 HG3 ARG 9 1HG ARG 9 -4.270 1.011 -3.966 69 HD2 ARG 9 1HD ARG 9 -3.259 3.798 -4.848 70 HD3 ARG 9 2HD ARG 9 -4.425 2.805 -5.727 71 HH11 ARG 9 1HH1 ARG 9 -4.930 5.066 -6.002 72 HH12 ARG 9 2HH1 ARG 9 -6.291 6.208 -5.544 73 HH21 ARG 9 1HH2 ARG 9 -6.980 4.560 -2.599 74 HH22 ARG 9 2HH2 ARG 9 -7.373 5.937 -3.745 75 H ILE 10 H ILE 10 -2.523 1.794 0.199 76 HA ILE 10 HA ILE 10 0.066 2.609 0.975 77 HB ILE 10 HB ILE 10 -2.442 1.765 2.397 78 HG12 ILE 10 1HG1 ILE 10 -1.148 4.539 2.148 79 HG13 ILE 10 2HG1 ILE 10 -2.261 3.896 0.966 80 HG21 ILE 10 1HG2 ILE 10 -0.119 2.889 3.986 81 HG22 ILE 10 2HG2 ILE 10 -0.863 1.261 4.123 82 HG23 ILE 10 3HG2 ILE 10 -1.813 2.680 4.554 83 HD11 ILE 10 3HD1 ILE 10 -3.004 4.551 3.841 84 HD12 ILE 10 1HD1 ILE 10 -3.610 5.274 2.312 85 HD13 ILE 10 2HD1 ILE 10 -4.043 3.603 2.747 86 H GLY 11 H GLY 11 -1.413 -0.493 1.570 87 HA2 GLY 11 1HA GLY 11 0.623 -1.830 3.064 88 HA3 GLY 11 2HA GLY 11 -0.526 -2.672 1.976 89 H LYS 12 H LYS 12 0.570 -1.272 -0.351 90 HA LYS 12 HA LYS 12 3.418 -2.146 -0.584 91 HB2 LYS 12 1HB LYS 12 1.818 -4.109 -1.309 92 HB3 LYS 12 2HB LYS 12 1.358 -3.120 -2.689 93 HG2 LYS 12 2HG LYS 12 3.771 -3.131 -3.472 94 HG3 LYS 12 1HG LYS 12 4.241 -4.040 -2.033 95 HD2 LYS 12 2HD LYS 12 2.752 -5.952 -2.765 96 HD3 LYS 12 1HD LYS 12 2.270 -5.031 -4.195 97 HE2 LYS 12 1HE LYS 12 4.692 -4.983 -4.982 98 HE3 LYS 12 2HE LYS 12 5.175 -5.905 -3.551 99 HZ1 LYS 12 2HZ LYS 12 4.865 -7.341 -5.424 100 HZ3 LYS 12 1HZ LYS 12 3.759 -7.711 -4.278 101 H ASP 13 H ASP 13 2.528 0.364 -0.308 102 HA ASP 13 HA ASP 13 3.870 1.631 -2.670 103 HB2 ASP 13 1HB ASP 13 1.265 2.101 -2.340 104 HB3 ASP 13 2HB ASP 13 1.784 3.015 -0.980 105 HD2 ASP 13 HD2 ASP 13 2.323 4.384 -4.745 106 H VAL 14 H VAL 14 3.046 2.041 0.755 107 HA VAL 14 HA VAL 14 5.909 2.951 1.035 108 HB VAL 14 HB VAL 14 5.542 4.331 2.890 109 HG11 VAL 14 1HG1 VAL 14 3.734 5.146 0.544 110 HG12 VAL 14 2HG1 VAL 14 5.506 5.258 0.588 111 HG13 VAL 14 3HG1 VAL 14 4.526 6.262 1.704 112 HG21 VAL 14 3HG2 VAL 14 2.492 3.875 2.517 113 HG22 VAL 14 1HG2 VAL 14 3.458 3.306 3.895 114 HG23 VAL 14 2HG2 VAL 14 3.220 5.055 3.651 115 H TYR 15 H TYR 15 5.104 0.826 0.766 116 HA TYR 15 HA TYR 15 6.584 -0.742 2.872 117 HB2 TYR 15 1HB TYR 15 4.203 -1.465 3.122 118 HB3 TYR 15 2HB TYR 15 4.126 -1.774 1.403 119 HD1 TYR 15 HD1 TYR 15 5.897 -2.853 4.553 120 HD2 TYR 15 HD2 TYR 15 4.971 -3.911 0.488 121 HE1 TYR 15 HE1 TYR 15 6.905 -5.060 4.896 122 HE2 TYR 15 HE2 TYR 15 5.984 -6.112 0.834 123 HH TYR 15 HH TYR 15 7.033 -7.467 2.255 124 H ASP 16 H ASP 16 5.618 -0.312 -0.531 125 HA ASP 16 HA ASP 16 7.933 -2.001 -1.395 126 HB2 ASP 16 2HB ASP 16 5.689 -2.088 -2.699 127 HB3 ASP 16 1HB ASP 16 6.087 -0.469 -3.231 128 HD2 ASP 16 HD2 ASP 16 7.673 -0.188 -4.606 129 H LYS 17 H LYS 17 7.126 1.461 -1.093 130 HA LYS 17 HA LYS 17 9.640 2.268 -2.378 131 HB2 LYS 17 1HB LYS 17 7.603 3.768 -2.222 132 HB3 LYS 17 2HB LYS 17 7.799 3.849 -0.482 133 HG2 LYS 17 2HG LYS 17 8.609 5.893 -1.443 134 HG3 LYS 17 1HG LYS 17 9.993 5.051 -0.768 135 HD2 LYS 17 1HD LYS 17 10.641 4.258 -3.092 136 HD3 LYS 17 2HD LYS 17 9.219 5.066 -3.764 137 HE2 LYS 17 2HE LYS 17 10.117 7.308 -2.953 138 HE3 LYS 17 1HE LYS 17 11.537 6.494 -2.280 139 HZ1 LYS 17 2HZ LYS 17 10.752 6.532 -5.142 140 HZ3 LYS 17 1HZ LYS 17 11.953 7.411 -4.464 141 H VAL 18 H VAL 18 8.873 0.934 0.801 142 HA VAL 18 HA VAL 18 11.282 2.066 2.067 143 HB VAL 18 HB VAL 18 10.668 1.347 4.078 144 HG11 VAL 18 1HG1 VAL 18 7.945 2.125 2.918 145 HG12 VAL 18 2HG1 VAL 18 9.206 3.266 3.427 146 HG13 VAL 18 3HG1 VAL 18 8.384 2.246 4.635 147 HG21 VAL 18 3HG2 VAL 18 10.097 -0.919 4.046 148 HG22 VAL 18 1HG2 VAL 18 8.711 -0.111 4.796 149 HG23 VAL 18 2HG2 VAL 18 8.642 -0.628 3.090 150 H LYS 19 H LYS 19 9.931 -1.067 1.412 151 HA LYS 19 HA LYS 19 12.299 -2.636 1.866 152 HB2 LYS 19 2HB LYS 19 9.904 -3.455 1.592 153 HB3 LYS 19 1HB LYS 19 10.057 -3.275 -0.152 154 HG2 LYS 19 2HG LYS 19 11.870 -5.033 -0.158 155 HG3 LYS 19 1HG LYS 19 11.807 -5.124 1.604 156 HD2 LYS 19 1HD LYS 19 9.389 -5.859 1.479 157 HD3 LYS 19 2HD LYS 19 9.434 -5.792 -0.274 158 HE2 LYS 19 2HE LYS 19 11.216 -7.643 1.464 159 HE3 LYS 19 1HE LYS 19 9.680 -8.118 0.743 160 HZ1 LYS 19 2HZ LYS 19 12.085 -7.270 -0.767 161 HZ3 LYS 19 1HZ LYS 19 11.550 -8.805 -0.592 162 H GLU 20 H GLU 20 11.904 -0.371 -0.627 163 HA GLU 20 HA GLU 20 13.734 -1.650 -2.587 164 HB2 GLU 20 2HB GLU 20 11.598 -0.820 -3.454 165 HB3 GLU 20 1HB GLU 20 12.002 0.782 -2.875 166 HG2 GLU 20 1HG GLU 20 13.945 0.903 -4.477 167 HG3 GLU 20 2HG GLU 20 13.609 -0.740 -5.025 168 HE2 GLU 20 HE2 GLU 20 10.919 0.106 -7.033 169 HN1 NH2 21 2HN NH2 21 13.505 1.724 -1.576 170 HN2 NH2 21 1HN NH2 21 14.356 1.054 -0.177 Start of MODEL 26 1 H1 ACE 1 3HA ACE 1 -12.353 -4.612 -2.837 2 H2 ACE 1 1HA ACE 1 -14.034 -4.614 -2.251 3 H3 ACE 1 2HA ACE 1 -12.679 -4.500 -1.091 4 H GLU 1 H GLU 1 -14.471 -2.630 -0.796 5 HA GLU 1 HA GLU 1 -14.437 -0.299 -2.341 6 HB2 GLU 1 1HB GLU 1 -15.115 -0.703 0.633 7 HB3 GLU 1 2HB GLU 1 -15.515 0.738 -0.234 8 HG2 GLU 1 1HG GLU 1 -16.925 -0.274 -1.830 9 HG3 GLU 1 2HG GLU 1 -16.557 -1.908 -1.261 10 HE2 GLU 1 HE2 GLU 1 -18.614 -1.789 1.532 11 H SER 2 H SER 2 -14.173 1.752 -0.539 12 HA SER 2 HA SER 2 -11.619 2.888 -1.052 13 HB2 SER 2 2HB SER 2 -13.744 4.084 -0.317 14 HB3 SER 2 1HB SER 2 -13.281 3.691 1.313 15 HG SER 2 HG SER 2 -11.288 4.762 0.944 16 H ALA 3 H ALA 3 -12.648 1.459 1.944 17 HA ALA 3 HA ALA 3 -9.905 1.587 3.090 18 HB1 ALA 3 3HB ALA 3 -11.970 1.856 4.574 19 HB2 ALA 3 1HB ALA 3 -10.908 0.553 5.175 20 HB3 ALA 3 2HB ALA 3 -12.386 0.142 4.257 21 H LYS 4 H LYS 4 -10.673 -0.160 0.977 22 HA LYS 4 HA LYS 4 -8.579 -2.184 1.411 23 HB2 LYS 4 2HB LYS 4 -11.401 -2.907 0.318 24 HB3 LYS 4 1HB LYS 4 -10.036 -4.004 0.157 25 HG2 LYS 4 1HG LYS 4 -9.840 -4.179 2.669 26 HG3 LYS 4 2HG LYS 4 -11.254 -3.136 2.846 27 HD2 LYS 4 2HD LYS 4 -12.657 -4.792 1.553 28 HD3 LYS 4 1HD LYS 4 -11.250 -5.847 1.372 29 HE2 LYS 4 2HE LYS 4 -11.097 -6.077 3.903 30 HE3 LYS 4 1HE LYS 4 -12.506 -5.022 4.084 31 HZ1 LYS 4 2HZ LYS 4 -13.088 -7.354 4.164 32 HZ3 LYS 4 1HZ LYS 4 -12.464 -7.637 2.680 33 H HIS 5 H HIS 5 -9.305 0.165 -0.221 34 HA HIS 5 HA HIS 5 -7.642 -0.562 -2.625 35 HB2 HIS 5 1HB HIS 5 -10.032 0.134 -3.243 36 HB3 HIS 5 2HB HIS 5 -9.760 1.696 -2.479 37 HD2 HIS 5 HD2 HIS 5 -7.603 -0.457 -5.019 38 HE1 HIS 5 HE1 HIS 5 -7.826 3.396 -6.573 39 HE2 HIS 5 HE2 HIS 5 -6.812 1.078 -7.036 40 H MET 6 H MET 6 -8.188 1.897 -0.063 41 HA MET 6 HA MET 6 -5.691 3.331 -0.770 42 HB2 MET 6 1HB MET 6 -7.317 3.789 1.817 43 HB3 MET 6 2HB MET 6 -6.132 4.849 1.076 44 HG2 MET 6 2HG MET 6 -8.045 4.672 -0.962 45 HG3 MET 6 1HG MET 6 -9.065 4.506 0.452 46 HE1 MET 6 3HE MET 6 -8.159 6.240 2.798 47 HE2 MET 6 1HE MET 6 -9.770 6.438 2.040 48 HE3 MET 6 2HE MET 6 -8.753 7.872 2.373 49 H PHE 7 H PHE 7 -6.973 1.046 1.674 50 HA PHE 7 HA PHE 7 -4.426 0.751 3.107 51 HB2 PHE 7 1HB PHE 7 -7.117 -0.613 3.035 52 HB3 PHE 7 2HB PHE 7 -5.866 -1.588 3.693 53 HD1 PHE 7 HD1 PHE 7 -4.694 -0.846 5.840 54 HD2 PHE 7 HD2 PHE 7 -7.988 1.392 4.210 55 HE1 PHE 7 HE1 PHE 7 -4.953 0.329 7.964 56 HE2 PHE 7 HE2 PHE 7 -8.250 2.559 6.330 57 HZ PHE 7 HZ PHE 7 -6.737 2.044 8.245 58 H ASP 8 H ASP 8 -6.022 -0.981 0.487 59 HA ASP 8 HA ASP 8 -4.112 -3.099 0.039 60 HB2 ASP 8 1HB ASP 8 -6.329 -2.779 -1.111 61 HB3 ASP 8 2HB ASP 8 -5.611 -1.643 -2.214 62 HD2 ASP 8 HD2 ASP 8 -5.007 -5.632 -2.525 63 H ARG 9 H ARG 9 -4.247 0.147 -1.448 64 HA ARG 9 HA ARG 9 -1.673 0.092 -2.827 65 HB2 ARG 9 2HB ARG 9 -3.408 2.471 -1.906 66 HB3 ARG 9 1HB ARG 9 -1.895 2.715 -2.757 67 HG2 ARG 9 2HG ARG 9 -2.683 1.692 -4.805 68 HG3 ARG 9 1HG ARG 9 -4.067 0.960 -4.021 69 HD2 ARG 9 1HD ARG 9 -4.838 2.808 -5.372 70 HD3 ARG 9 2HD ARG 9 -5.186 3.149 -3.697 71 HH11 ARG 9 2HH1 ARG 9 -4.862 4.540 -2.369 72 HH12 ARG 9 1HH1 ARG 9 -4.265 6.241 -2.026 73 HH21 ARG 9 1HH2 ARG 9 -2.438 6.431 -4.937 74 HH22 ARG 9 2HH2 ARG 9 -2.986 7.236 -3.382 75 H ILE 10 H ILE 10 -2.538 1.805 0.237 76 HA ILE 10 HA ILE 10 0.038 2.624 1.055 77 HB ILE 10 HB ILE 10 -2.488 1.766 2.435 78 HG12 ILE 10 2HG1 ILE 10 -1.197 4.543 2.219 79 HG13 ILE 10 1HG1 ILE 10 -2.289 3.903 1.015 80 HG21 ILE 10 1HG2 ILE 10 -1.891 2.673 4.605 81 HG22 ILE 10 2HG2 ILE 10 -0.930 1.258 4.180 82 HG23 ILE 10 3HG2 ILE 10 -0.191 2.890 4.061 83 HD11 ILE 10 3HD1 ILE 10 -4.100 3.603 2.764 84 HD12 ILE 10 1HD1 ILE 10 -3.079 4.541 3.883 85 HD13 ILE 10 2HD1 ILE 10 -3.659 5.277 2.351 86 H GLY 11 H GLY 11 -1.433 -0.485 1.612 87 HA2 GLY 11 2HA GLY 11 0.595 -1.811 3.125 88 HA3 GLY 11 1HA GLY 11 -0.539 -2.661 2.026 89 H LYS 12 H LYS 12 0.553 -1.273 -0.308 90 HA LYS 12 HA LYS 12 3.410 -2.160 -0.534 91 HB2 LYS 12 2HB LYS 12 1.242 -3.128 -2.540 92 HB3 LYS 12 1HB LYS 12 2.972 -3.276 -2.809 93 HG2 LYS 12 2HG LYS 12 3.179 -4.731 -0.741 94 HG3 LYS 12 1HG LYS 12 1.424 -4.692 -0.565 95 HD2 LYS 12 2HD LYS 12 1.158 -5.718 -2.849 96 HD3 LYS 12 1HD LYS 12 2.901 -5.766 -3.063 97 HE2 LYS 12 1HE LYS 12 1.363 -7.269 -0.829 98 HE3 LYS 12 2HE LYS 12 1.837 -7.975 -2.372 99 HZ1 LYS 12 2HZ LYS 12 3.738 -6.888 -0.374 100 HZ3 LYS 12 1HZ LYS 12 4.158 -7.546 -1.810 101 H ASP 13 H ASP 13 2.512 0.371 -0.216 102 HA ASP 13 HA ASP 13 3.848 1.647 -2.585 103 HB2 ASP 13 1HB ASP 13 1.268 2.148 -2.233 104 HB3 ASP 13 2HB ASP 13 1.796 3.031 -0.853 105 HD2 ASP 13 HD2 ASP 13 2.388 4.459 -4.593 106 H VAL 14 H VAL 14 3.081 2.049 0.854 107 HA VAL 14 HA VAL 14 5.967 2.906 1.089 108 HB VAL 14 HB VAL 14 5.656 4.266 2.971 109 HG11 VAL 14 3HG2 VAL 14 4.660 6.228 1.815 110 HG12 VAL 14 1HG2 VAL 14 3.843 5.137 0.649 111 HG13 VAL 14 2HG2 VAL 14 5.617 5.219 0.684 112 HG21 VAL 14 1HG1 VAL 14 3.569 3.267 3.990 113 HG22 VAL 14 2HG1 VAL 14 2.595 3.873 2.634 114 HG23 VAL 14 3HG1 VAL 14 3.361 5.024 3.772 115 H TYR 15 H TYR 15 5.144 0.796 0.812 116 HA TYR 15 HA TYR 15 6.643 -0.811 2.877 117 HB2 TYR 15 1HB TYR 15 4.242 -1.484 3.128 118 HB3 TYR 15 2HB TYR 15 4.168 -1.789 1.409 119 HD1 TYR 15 HD2 TYR 15 5.870 -2.907 4.573 120 HD2 TYR 15 HD1 TYR 15 5.022 -3.926 0.485 121 HE1 TYR 15 HE2 TYR 15 6.777 -5.151 4.946 122 HE2 TYR 15 HE1 TYR 15 5.921 -6.170 0.859 123 HH TYR 15 HH TYR 15 6.862 -7.574 2.315 124 H ASP 16 H ASP 16 5.634 -0.349 -0.509 125 HA ASP 16 HA ASP 16 7.935 -2.032 -1.411 126 HB2 ASP 16 2HB ASP 16 5.685 -2.124 -2.697 127 HB3 ASP 16 1HB ASP 16 6.046 -0.481 -3.185 128 HD2 ASP 16 HD2 ASP 16 7.068 -3.704 -3.276 129 H LYS 17 H LYS 17 7.129 1.422 -1.069 130 HA LYS 17 HA LYS 17 9.611 2.289 -2.369 131 HB2 LYS 17 2HB LYS 17 7.522 3.702 -2.107 132 HB3 LYS 17 1HB LYS 17 7.810 3.801 -0.372 133 HG2 LYS 17 2HG LYS 17 10.038 4.965 -0.900 134 HG3 LYS 17 1HG LYS 17 9.635 4.917 -2.608 135 HD2 LYS 17 2HD LYS 17 8.003 6.380 -0.411 136 HD3 LYS 17 1HD LYS 17 9.215 7.105 -1.436 137 HE2 LYS 17 2HE LYS 17 7.235 7.783 -2.474 138 HE3 LYS 17 1HE LYS 17 7.780 6.469 -3.511 139 HZ1 LYS 17 2HZ LYS 17 5.715 6.253 -1.378 140 HZ3 LYS 17 1HZ LYS 17 6.199 5.014 -2.328 141 H VAL 18 H VAL 18 8.910 0.879 0.798 142 HA VAL 18 HA VAL 18 11.316 2.024 2.059 143 HB VAL 18 HB VAL 18 10.749 1.244 4.061 144 HG11 VAL 18 3HG2 VAL 18 9.282 3.179 3.480 145 HG12 VAL 18 1HG2 VAL 18 8.473 2.132 4.674 146 HG13 VAL 18 2HG2 VAL 18 8.011 2.053 2.962 147 HG21 VAL 18 1HG1 VAL 18 10.180 -1.020 3.988 148 HG22 VAL 18 2HG1 VAL 18 8.813 -0.227 4.789 149 HG23 VAL 18 3HG1 VAL 18 8.702 -0.707 3.075 150 H LYS 19 H LYS 19 9.987 -1.115 1.358 151 HA LYS 19 HA LYS 19 12.377 -2.662 1.747 152 HB2 LYS 19 1HB LYS 19 10.017 -3.561 1.455 153 HB3 LYS 19 2HB LYS 19 10.118 -3.243 -0.265 154 HG2 LYS 19 2HG LYS 19 10.424 -5.588 0.114 155 HG3 LYS 19 1HG LYS 19 11.949 -4.963 -0.484 156 HD2 LYS 19 1HD LYS 19 12.875 -4.943 1.864 157 HD3 LYS 19 2HD LYS 19 11.342 -5.505 2.511 158 HE2 LYS 19 1HE LYS 19 13.088 -7.096 0.499 159 HE3 LYS 19 2HE LYS 19 13.155 -7.288 2.249 160 HZ1 LYS 19 2HZ LYS 19 10.772 -7.807 0.565 161 HZ3 LYS 19 1HZ LYS 19 11.755 -8.938 1.218 162 H GLU 20 H GLU 20 11.924 -0.346 -0.696 163 HA GLU 20 HA GLU 20 13.769 -1.544 -2.691 164 HB2 GLU 20 2HB GLU 20 11.611 -0.731 -3.529 165 HB3 GLU 20 1HB GLU 20 11.994 0.864 -2.917 166 HG2 GLU 20 2HG GLU 20 13.930 1.048 -4.530 167 HG3 GLU 20 1HG GLU 20 13.608 -0.588 -5.107 168 HE2 GLU 20 HE2 GLU 20 12.494 2.589 -4.890 169 HN1 NH2 21 2HN NH2 21 14.351 1.113 -0.221 170 HN2 NH2 21 1HN NH2 21 13.481 1.801 -1.599 Start of MODEL 27 1 H1 ACE 1 3HA ACE 1 -13.899 -4.229 1.030 2 H2 ACE 1 1HA ACE 1 -13.533 -4.407 -0.704 3 H3 ACE 1 2HA ACE 1 -15.202 -4.045 -0.168 4 H GLU 1 H GLU 1 -15.012 -2.211 -1.611 5 HA GLU 1 HA GLU 1 -14.345 -0.115 -2.527 6 HB2 GLU 1 2HB GLU 1 -15.561 -0.064 0.282 7 HB3 GLU 1 1HB GLU 1 -15.576 1.300 -0.814 8 HG2 GLU 1 2HG GLU 1 -17.689 0.525 -1.110 9 HG3 GLU 1 1HG GLU 1 -16.840 -0.012 -2.547 10 HE2 GLU 1 HE2 GLU 1 -18.204 -2.645 0.262 11 H SER 2 H SER 2 -14.051 2.075 -0.717 12 HA SER 2 HA SER 2 -11.415 2.961 -1.130 13 HB2 SER 2 1HB SER 2 -13.498 4.242 -0.306 14 HB3 SER 2 2HB SER 2 -13.003 3.767 1.289 15 HG SER 2 HG SER 2 -12.162 5.782 0.680 16 H ALA 3 H ALA 3 -12.576 1.332 1.699 17 HA ALA 3 HA ALA 3 -9.874 1.332 2.954 18 HB1 ALA 3 3HB ALA 3 -12.401 -0.186 3.922 19 HB2 ALA 3 1HB ALA 3 -11.991 1.495 4.389 20 HB3 ALA 3 2HB ALA 3 -10.954 0.144 4.920 21 H LYS 4 H LYS 4 -10.589 -0.265 0.706 22 HA LYS 4 HA LYS 4 -8.466 -2.266 1.037 23 HB2 LYS 4 1HB LYS 4 -11.184 -3.103 -0.176 24 HB3 LYS 4 2HB LYS 4 -9.763 -4.116 -0.241 25 HG2 LYS 4 2HG LYS 4 -11.225 -3.359 2.361 26 HG3 LYS 4 1HG LYS 4 -11.428 -4.855 1.468 27 HD2 LYS 4 2HD LYS 4 -9.009 -5.454 1.825 28 HD3 LYS 4 1HD LYS 4 -8.756 -3.951 2.718 29 HE2 LYS 4 1HE LYS 4 -10.469 -4.679 4.448 30 HE3 LYS 4 2HE LYS 4 -10.726 -6.188 3.559 31 HZ1 LYS 4 2HZ LYS 4 -8.134 -5.311 4.710 32 HZ3 LYS 4 1HZ LYS 4 -8.371 -6.704 3.888 33 H HIS 5 H HIS 5 -9.282 0.124 -0.457 34 HA HIS 5 HA HIS 5 -7.604 -0.405 -2.906 35 HB2 HIS 5 2HB HIS 5 -9.705 1.848 -2.547 36 HB3 HIS 5 1HB HIS 5 -8.652 1.701 -3.940 37 HD2 HIS 5 HD2 HIS 5 -9.208 -1.692 -4.205 38 HE1 HIS 5 HE1 HIS 5 -12.992 -0.352 -5.296 39 HE2 HIS 5 HE2 HIS 5 -11.465 -2.420 -5.390 40 H MET 6 H MET 6 -8.123 1.881 -0.172 41 HA MET 6 HA MET 6 -5.613 3.325 -0.808 42 HB2 MET 6 2HB MET 6 -7.281 3.602 1.788 43 HB3 MET 6 1HB MET 6 -6.044 4.691 1.186 44 HG2 MET 6 2HG MET 6 -7.909 4.698 -0.929 45 HG3 MET 6 1HG MET 6 -8.950 4.503 0.471 46 HE1 MET 6 3HE MET 6 -8.956 8.459 -0.435 47 HE2 MET 6 1HE MET 6 -9.987 7.005 -0.315 48 HE3 MET 6 2HE MET 6 -8.734 7.113 -1.591 49 H PHE 7 H PHE 7 -6.903 0.939 1.534 50 HA PHE 7 HA PHE 7 -4.348 0.518 2.903 51 HB2 PHE 7 1HB PHE 7 -7.048 -0.829 2.760 52 HB3 PHE 7 2HB PHE 7 -5.796 -1.830 3.385 53 HD1 PHE 7 HD1 PHE 7 -4.629 -1.166 5.563 54 HD2 PHE 7 HD2 PHE 7 -7.937 1.112 4.018 55 HE1 PHE 7 HE1 PHE 7 -4.898 -0.077 7.730 56 HE2 PHE 7 HE2 PHE 7 -8.210 2.193 6.182 57 HZ PHE 7 HZ PHE 7 -6.695 1.612 8.077 58 H ASP 8 H ASP 8 -5.967 -1.032 0.182 59 HA ASP 8 HA ASP 8 -4.077 -3.144 -0.385 60 HB2 ASP 8 2HB ASP 8 -6.278 -2.757 -1.514 61 HB3 ASP 8 1HB ASP 8 -5.571 -1.551 -2.548 62 HD2 ASP 8 HD2 ASP 8 -4.959 -5.513 -3.106 63 H ARG 9 H ARG 9 -4.186 0.181 -1.701 64 HA ARG 9 HA ARG 9 -1.596 0.147 -3.057 65 HB2 ARG 9 2HB ARG 9 -3.268 2.548 -2.082 66 HB3 ARG 9 1HB ARG 9 -1.736 2.748 -2.917 67 HG2 ARG 9 2HG ARG 9 -2.593 1.609 -4.961 68 HG3 ARG 9 1HG ARG 9 -4.098 1.217 -4.155 69 HD2 ARG 9 1HD ARG 9 -4.571 3.080 -5.568 70 HD3 ARG 9 2HD ARG 9 -4.664 3.682 -3.930 71 HH11 ARG 9 1HH2 ARG 9 -3.829 5.068 -2.804 72 HH12 ARG 9 2HH2 ARG 9 -2.784 6.574 -2.728 73 HH21 ARG 9 2HH1 ARG 9 -1.322 5.988 -5.789 74 HH22 ARG 9 1HH1 ARG 9 -1.462 7.057 -4.304 75 H ILE 10 H ILE 10 -2.463 1.717 0.083 76 HA ILE 10 HA ILE 10 0.117 2.475 0.946 77 HB ILE 10 HB ILE 10 -2.414 1.561 2.280 78 HG12 ILE 10 1HG1 ILE 10 -1.111 4.341 2.205 79 HG13 ILE 10 2HG1 ILE 10 -2.208 3.768 0.973 80 HG21 ILE 10 1HG2 ILE 10 -0.858 0.957 3.996 81 HG22 ILE 10 2HG2 ILE 10 -0.108 2.587 3.957 82 HG23 ILE 10 3HG2 ILE 10 -1.808 2.355 4.494 83 HD11 ILE 10 3HD1 ILE 10 -4.018 3.385 2.701 84 HD12 ILE 10 1HD1 ILE 10 -2.994 4.259 3.868 85 HD13 ILE 10 2HD1 ILE 10 -3.569 5.076 2.376 86 H GLY 11 H GLY 11 -1.374 -0.649 1.334 87 HA2 GLY 11 1HA GLY 11 0.629 -2.075 2.788 88 HA3 GLY 11 2HA GLY 11 -0.493 -2.853 1.628 89 H LYS 12 H LYS 12 0.616 -1.352 -0.615 90 HA LYS 12 HA LYS 12 3.480 -2.206 -0.864 91 HB2 LYS 12 1HB LYS 12 1.336 -3.082 -2.939 92 HB3 LYS 12 2HB LYS 12 3.069 -3.218 -3.193 93 HG2 LYS 12 2HG LYS 12 3.257 -4.799 -1.227 94 HG3 LYS 12 1HG LYS 12 1.504 -4.738 -1.031 95 HD2 LYS 12 2HD LYS 12 1.213 -5.638 -3.397 96 HD3 LYS 12 1HD LYS 12 2.959 -5.680 -3.578 97 HE2 LYS 12 1HE LYS 12 2.295 -7.930 -3.089 98 HE3 LYS 12 2HE LYS 12 3.122 -7.347 -1.647 99 HZ1 LYS 12 2HZ LYS 12 0.958 -6.954 -0.631 100 HZ3 LYS 12 1HZ LYS 12 1.122 -8.517 -1.082 101 H ASP 13 H ASP 13 2.587 0.288 -0.427 102 HA ASP 13 HA ASP 13 3.937 1.691 -2.710 103 HB2 ASP 13 1HB ASP 13 1.339 2.144 -2.375 104 HB3 ASP 13 2HB ASP 13 1.841 2.972 -0.953 105 HD2 ASP 13 HD2 ASP 13 2.407 4.581 -4.616 106 H VAL 14 H VAL 14 3.090 1.905 0.728 107 HA VAL 14 HA VAL 14 5.955 2.784 1.075 108 HB VAL 14 HB VAL 14 5.588 4.037 3.009 109 HG11 VAL 14 3HG2 VAL 14 5.582 5.109 0.773 110 HG12 VAL 14 1HG2 VAL 14 3.809 5.013 0.703 111 HG13 VAL 14 2HG2 VAL 14 4.596 6.049 1.938 112 HG21 VAL 14 1HG1 VAL 14 3.261 4.739 3.790 113 HG22 VAL 14 2HG1 VAL 14 3.486 2.978 3.938 114 HG23 VAL 14 3HG1 VAL 14 2.538 3.628 2.584 115 H TYR 15 H TYR 15 5.192 0.691 0.666 116 HA TYR 15 HA TYR 15 6.681 -1.013 2.669 117 HB2 TYR 15 1HB TYR 15 4.279 -1.719 2.842 118 HB3 TYR 15 2HB TYR 15 4.222 -1.917 1.107 119 HD1 TYR 15 HD2 TYR 15 5.890 -3.218 4.213 120 HD2 TYR 15 HD1 TYR 15 5.114 -3.984 0.056 121 HE1 TYR 15 HE2 TYR 15 6.796 -5.479 4.464 122 HE2 TYR 15 HE1 TYR 15 6.016 -6.244 0.306 123 HH TYR 15 HH TYR 15 7.260 -7.414 3.447 124 H ASP 16 H ASP 16 5.660 -0.357 -0.709 125 HA ASP 16 HA ASP 16 7.884 -2.001 -1.805 126 HB2 ASP 16 2HB ASP 16 5.692 -1.844 -3.086 127 HB3 ASP 16 1HB ASP 16 6.058 -0.147 -3.325 128 HD2 ASP 16 HD2 ASP 16 7.951 -3.056 -5.422 129 H LYS 17 H LYS 17 7.199 1.469 -1.178 130 HA LYS 17 HA LYS 17 9.845 2.297 -2.249 131 HB2 LYS 17 2HB LYS 17 7.772 3.881 -0.627 132 HB3 LYS 17 1HB LYS 17 9.288 4.555 -1.165 133 HG2 LYS 17 2HG LYS 17 7.068 3.521 -3.026 134 HG3 LYS 17 1HG LYS 17 7.340 5.194 -2.603 135 HD2 LYS 17 2HD LYS 17 9.306 3.429 -4.203 136 HD3 LYS 17 1HD LYS 17 8.157 4.571 -4.878 137 HE2 LYS 17 1HE LYS 17 9.332 6.482 -3.642 138 HE3 LYS 17 2HE LYS 17 10.538 5.328 -3.052 139 HZ1 LYS 17 2HZ LYS 17 9.967 5.940 -5.899 140 HZ3 LYS 17 1HZ LYS 17 11.255 6.469 -5.042 141 H VAL 18 H VAL 18 8.806 0.731 0.488 142 HA VAL 18 HA VAL 18 10.762 1.856 2.434 143 HB VAL 18 HB VAL 18 8.418 0.056 2.966 144 HG11 VAL 18 1HG1 VAL 18 10.541 0.534 5.038 145 HG12 VAL 18 2HG1 VAL 18 8.913 -0.191 5.290 146 HG13 VAL 18 3HG1 VAL 18 10.088 -1.018 4.260 147 HG21 VAL 18 3HG2 VAL 18 9.162 2.751 4.212 148 HG22 VAL 18 1HG2 VAL 18 7.697 1.790 4.555 149 HG23 VAL 18 2HG2 VAL 18 7.929 2.493 2.946 150 H LYS 19 H LYS 19 9.876 -1.277 1.029 151 HA LYS 19 HA LYS 19 12.295 -2.653 1.830 152 HB2 LYS 19 2HB LYS 19 10.099 -3.698 1.064 153 HB3 LYS 19 1HB LYS 19 10.457 -3.202 -0.579 154 HG2 LYS 19 1HG LYS 19 10.907 -5.553 -0.344 155 HG3 LYS 19 2HG LYS 19 12.440 -4.751 -0.630 156 HD2 LYS 19 2HD LYS 19 12.971 -4.888 1.849 157 HD3 LYS 19 1HD LYS 19 11.404 -5.651 2.143 158 HE2 LYS 19 1HE LYS 19 12.079 -7.600 0.648 159 HE3 LYS 19 2HE LYS 19 13.646 -6.831 0.356 160 HZ1 LYS 19 2HZ LYS 19 14.067 -6.936 2.750 161 HZ3 LYS 19 1HZ LYS 19 12.620 -7.646 3.020 162 H GLU 20 H GLU 20 12.053 -0.115 -0.395 163 HA GLU 20 HA GLU 20 14.148 -0.992 -2.296 164 HB2 GLU 20 2HB GLU 20 12.062 -0.027 -3.233 165 HB3 GLU 20 1HB GLU 20 12.395 1.438 -2.331 166 HG2 GLU 20 1HG GLU 20 14.519 1.790 -3.694 167 HG3 GLU 20 2HG GLU 20 14.151 0.322 -4.602 168 HE2 GLU 20 HE2 GLU 20 12.231 3.808 -5.283 169 HN1 NH2 21 2HN NH2 21 13.682 2.143 -0.733 170 HN2 NH2 21 1HN NH2 21 14.384 1.232 0.609 Start of MODEL 28 1 H1 ACE 1 3HA ACE 1 -12.263 -2.986 -3.949 2 H2 ACE 1 1HA ACE 1 -12.967 -1.394 -3.608 3 H3 ACE 1 2HA ACE 1 -11.376 -1.839 -2.923 4 H GLU 1 H GLU 1 -14.365 -2.685 -0.456 5 HA GLU 1 HA GLU 1 -14.436 -0.457 -2.155 6 HB2 GLU 1 1HB GLU 1 -15.090 -0.650 0.837 7 HB3 GLU 1 2HB GLU 1 -15.546 0.658 -0.202 8 HG2 GLU 1 1HG GLU 1 -17.487 -0.491 -0.127 9 HG3 GLU 1 2HG GLU 1 -16.842 -0.847 -1.717 10 HE2 GLU 1 HE2 GLU 1 -17.119 -1.974 1.495 11 H SER 2 H SER 2 -14.174 1.746 -0.411 12 HA SER 2 HA SER 2 -11.645 2.861 -1.008 13 HB2 SER 2 1HB SER 2 -13.771 4.057 -0.252 14 HB3 SER 2 2HB SER 2 -13.252 3.722 1.376 15 HG SER 2 HG SER 2 -12.542 5.744 0.630 16 H ALA 3 H ALA 3 -12.588 1.512 2.048 17 HA ALA 3 HA ALA 3 -9.819 1.682 3.123 18 HB1 ALA 3 3HB ALA 3 -12.266 0.258 4.380 19 HB2 ALA 3 1HB ALA 3 -11.847 1.981 4.641 20 HB3 ALA 3 2HB ALA 3 -10.768 0.697 5.252 21 H LYS 4 H LYS 4 -10.595 -0.100 1.061 22 HA LYS 4 HA LYS 4 -8.480 -2.090 1.487 23 HB2 LYS 4 2HB LYS 4 -10.907 -3.104 2.014 24 HB3 LYS 4 1HB LYS 4 -11.180 -3.013 0.278 25 HG2 LYS 4 1HG LYS 4 -9.212 -4.628 -0.060 26 HG3 LYS 4 2HG LYS 4 -8.969 -4.663 1.686 27 HD2 LYS 4 2HD LYS 4 -11.307 -5.605 1.983 28 HD3 LYS 4 1HD LYS 4 -11.546 -5.559 0.232 29 HE2 LYS 4 2HE LYS 4 -9.604 -7.177 -0.075 30 HE3 LYS 4 1HE LYS 4 -9.365 -7.222 1.678 31 HZ1 LYS 4 2HZ LYS 4 -10.681 -9.067 0.951 32 HZ3 LYS 4 1HZ LYS 4 -11.587 -8.115 1.924 33 H HIS 5 H HIS 5 -9.271 0.201 -0.161 34 HA HIS 5 HA HIS 5 -7.679 -0.529 -2.607 35 HB2 HIS 5 2HB HIS 5 -10.104 0.168 -3.119 36 HB3 HIS 5 1HB HIS 5 -9.789 1.736 -2.387 37 HD2 HIS 5 HD2 HIS 5 -7.959 -0.509 -5.101 38 HE1 HIS 5 HE1 HIS 5 -8.025 3.379 -6.579 39 HE2 HIS 5 HE2 HIS 5 -7.249 0.998 -7.168 40 H MET 6 H MET 6 -8.155 1.959 -0.057 41 HA MET 6 HA MET 6 -5.658 3.362 -0.827 42 HB2 MET 6 1HB MET 6 -7.241 3.856 1.785 43 HB3 MET 6 2HB MET 6 -6.060 4.902 1.017 44 HG2 MET 6 1HG MET 6 -8.013 4.719 -0.990 45 HG3 MET 6 2HG MET 6 -9.000 4.582 0.459 46 HE1 MET 6 3HE MET 6 -10.212 6.946 -0.271 47 HE2 MET 6 1HE MET 6 -9.288 8.445 -0.581 48 HE3 MET 6 2HE MET 6 -9.113 7.047 -1.682 49 H PHE 7 H PHE 7 -6.911 1.148 1.701 50 HA PHE 7 HA PHE 7 -4.331 0.836 3.059 51 HB2 PHE 7 1HB PHE 7 -7.033 -0.516 3.076 52 HB3 PHE 7 2HB PHE 7 -5.768 -1.465 3.748 53 HD1 PHE 7 HD1 PHE 7 -7.901 1.513 4.205 54 HD2 PHE 7 HD2 PHE 7 -4.553 -0.636 5.844 55 HE1 PHE 7 HE1 PHE 7 -8.133 2.751 6.288 56 HE2 PHE 7 HE2 PHE 7 -4.780 0.610 7.930 57 HZ PHE 7 HZ PHE 7 -6.576 2.317 8.188 58 H ASP 8 H ASP 8 -6.014 -0.919 0.503 59 HA ASP 8 HA ASP 8 -4.149 -3.075 0.059 60 HB2 ASP 8 1HB ASP 8 -6.384 -2.741 -1.046 61 HB3 ASP 8 2HB ASP 8 -5.677 -1.640 -2.192 62 HD2 ASP 8 HD2 ASP 8 -4.308 -2.388 -3.632 63 H ARG 9 H ARG 9 -4.263 0.146 -1.495 64 HA ARG 9 HA ARG 9 -1.705 -0.019 -2.903 65 HB2 ARG 9 1HB ARG 9 -3.390 2.440 -2.120 66 HB3 ARG 9 2HB ARG 9 -1.850 2.600 -2.949 67 HG2 ARG 9 1HG ARG 9 -2.633 1.284 -4.887 68 HG3 ARG 9 2HG ARG 9 -4.182 0.952 -4.112 69 HD2 ARG 9 1HD ARG 9 -4.804 3.365 -4.145 70 HD3 ARG 9 2HD ARG 9 -3.198 3.811 -4.751 71 HH11 ARG 9 2HH2 ARG 9 -4.759 5.282 -5.626 72 HH12 ARG 9 1HH2 ARG 9 -5.421 5.705 -7.283 73 HH21 ARG 9 2HH1 ARG 9 -5.150 2.480 -8.463 74 HH22 ARG 9 1HH1 ARG 9 -5.627 4.224 -8.780 75 H ILE 10 H ILE 10 -2.500 1.804 0.121 76 HA ILE 10 HA ILE 10 0.102 2.606 0.868 77 HB ILE 10 HB ILE 10 -2.404 1.816 2.322 78 HG12 ILE 10 1HG1 ILE 10 -1.087 4.572 2.006 79 HG13 ILE 10 2HG1 ILE 10 -2.213 3.915 0.845 80 HG21 ILE 10 1HG2 ILE 10 -0.057 2.950 3.868 81 HG22 ILE 10 2HG2 ILE 10 -0.816 1.334 4.047 82 HG23 ILE 10 3HG2 ILE 10 -1.748 2.773 4.455 83 HD11 ILE 10 3HD1 ILE 10 -2.933 4.634 3.710 84 HD12 ILE 10 1HD1 ILE 10 -3.987 3.678 2.638 85 HD13 ILE 10 2HD1 ILE 10 -3.538 5.336 2.171 86 H GLY 11 H GLY 11 -1.397 -0.467 1.529 87 HA2 GLY 11 2HA GLY 11 0.629 -1.790 3.048 88 HA3 GLY 11 1HA GLY 11 -0.524 -2.648 1.979 89 H LYS 12 H LYS 12 0.547 -1.335 -0.398 90 HA LYS 12 HA LYS 12 3.397 -2.235 -0.642 91 HB2 LYS 12 1HB LYS 12 1.199 -3.241 -2.598 92 HB3 LYS 12 2HB LYS 12 2.924 -3.416 -2.877 93 HG2 LYS 12 1HG LYS 12 3.140 -4.846 -0.802 94 HG3 LYS 12 2HG LYS 12 1.392 -4.750 -0.574 95 HD2 LYS 12 2HD LYS 12 1.040 -5.823 -2.858 96 HD3 LYS 12 1HD LYS 12 2.782 -5.899 -3.072 97 HE2 LYS 12 1HE LYS 12 2.105 -8.098 -2.399 98 HE3 LYS 12 2HE LYS 12 2.969 -7.417 -1.024 99 HZ1 LYS 12 2HZ LYS 12 0.971 -8.517 -0.329 100 HZ3 LYS 12 1HZ LYS 12 0.832 -6.922 0.006 101 H ASP 13 H ASP 13 2.528 0.299 -0.381 102 HA ASP 13 HA ASP 13 3.841 1.506 -2.793 103 HB2 ASP 13 2HB ASP 13 1.258 2.010 -2.440 104 HB3 ASP 13 1HB ASP 13 1.795 2.942 -1.096 105 HD2 ASP 13 HD2 ASP 13 1.838 2.594 -4.433 106 H VAL 14 H VAL 14 3.077 1.995 0.634 107 HA VAL 14 HA VAL 14 5.956 2.870 0.849 108 HB VAL 14 HB VAL 14 5.641 4.276 2.687 109 HG11 VAL 14 1HG1 VAL 14 3.825 5.083 0.345 110 HG12 VAL 14 2HG1 VAL 14 4.645 6.206 1.478 111 HG13 VAL 14 3HG1 VAL 14 5.599 5.166 0.373 112 HG21 VAL 14 3HG2 VAL 14 2.580 3.868 2.354 113 HG22 VAL 14 1HG2 VAL 14 3.548 3.313 3.735 114 HG23 VAL 14 2HG2 VAL 14 3.337 5.061 3.456 115 H TYR 15 H TYR 15 5.160 0.756 0.625 116 HA TYR 15 HA TYR 15 6.672 -0.801 2.729 117 HB2 TYR 15 1HB TYR 15 4.273 -1.473 3.001 118 HB3 TYR 15 2HB TYR 15 4.178 -1.800 1.287 119 HD1 TYR 15 HD2 TYR 15 5.908 -2.880 4.446 120 HD2 TYR 15 HD1 TYR 15 5.030 -3.948 0.376 121 HE1 TYR 15 HE2 TYR 15 6.817 -5.120 4.839 122 HE2 TYR 15 HE1 TYR 15 5.935 -6.186 0.770 123 HH TYR 15 HH TYR 15 6.886 -7.573 2.236 124 H ASP 16 H ASP 16 5.594 -0.399 -0.675 125 HA ASP 16 HA ASP 16 7.783 -2.144 -1.683 126 HB2 ASP 16 2HB ASP 16 5.571 -2.058 -2.935 127 HB3 ASP 16 1HB ASP 16 5.948 -0.387 -3.304 128 HD2 ASP 16 HD2 ASP 16 6.908 -3.611 -3.668 129 H LYS 17 H LYS 17 7.134 1.365 -1.311 130 HA LYS 17 HA LYS 17 9.732 2.132 -2.501 131 HB2 LYS 17 2HB LYS 17 7.659 3.603 -2.537 132 HB3 LYS 17 1HB LYS 17 7.785 3.801 -0.792 133 HG2 LYS 17 1HG LYS 17 10.040 4.925 -1.106 134 HG3 LYS 17 2HG LYS 17 9.926 4.665 -2.849 135 HD2 LYS 17 2HD LYS 17 7.826 6.086 -2.915 136 HD3 LYS 17 1HD LYS 17 7.941 6.335 -1.169 137 HE2 LYS 17 2HE LYS 17 10.198 7.472 -1.480 138 HE3 LYS 17 1HE LYS 17 10.082 7.221 -3.228 139 HZ1 LYS 17 2HZ LYS 17 8.045 8.550 -3.216 140 HZ3 LYS 17 1HZ LYS 17 8.151 8.782 -1.601 141 H VAL 18 H VAL 18 8.774 0.744 0.390 142 HA VAL 18 HA VAL 18 10.807 1.954 2.198 143 HB VAL 18 HB VAL 18 8.438 0.250 2.917 144 HG11 VAL 18 1HG1 VAL 18 10.113 -0.760 4.250 145 HG12 VAL 18 2HG1 VAL 18 8.978 0.166 5.240 146 HG13 VAL 18 3HG1 VAL 18 10.614 0.835 4.902 147 HG21 VAL 18 3HG2 VAL 18 7.785 2.109 4.388 148 HG22 VAL 18 1HG2 VAL 18 7.990 2.687 2.727 149 HG23 VAL 18 2HG2 VAL 18 9.257 3.014 3.942 150 H LYS 19 H LYS 19 9.825 -1.250 1.053 151 HA LYS 19 HA LYS 19 12.223 -2.619 1.918 152 HB2 LYS 19 2HB LYS 19 9.988 -3.662 1.260 153 HB3 LYS 19 1HB LYS 19 10.339 -3.306 -0.420 154 HG2 LYS 19 2HG LYS 19 10.734 -5.637 -0.011 155 HG3 LYS 19 1HG LYS 19 12.288 -4.905 -0.360 156 HD2 LYS 19 1HD LYS 19 12.832 -4.863 2.107 157 HD3 LYS 19 2HD LYS 19 11.259 -5.539 2.498 158 HE2 LYS 19 1HE LYS 19 13.407 -6.969 0.776 159 HE3 LYS 19 2HE LYS 19 13.210 -7.190 2.513 160 HZ1 LYS 19 2HZ LYS 19 12.110 -8.912 1.260 161 HZ3 LYS 19 1HZ LYS 19 11.166 -7.838 0.468 162 H GLU 20 H GLU 20 11.990 -0.256 -0.519 163 HA GLU 20 HA GLU 20 14.103 -1.323 -2.306 164 HB2 GLU 20 1HB GLU 20 11.997 -0.517 -3.359 165 HB3 GLU 20 2HB GLU 20 12.308 1.043 -2.647 166 HG2 GLU 20 2HG GLU 20 12.916 1.164 -4.970 167 HG3 GLU 20 1HG GLU 20 14.383 1.323 -4.017 168 HE2 GLU 20 HE2 GLU 20 12.486 -0.710 -5.942 169 HN1 NH2 21 2HN NH2 21 13.577 1.963 -1.122 170 HN2 NH2 21 1HN NH2 21 14.296 1.232 0.320 Start of MODEL 29 1 H1 ACE 1 3HA ACE 1 -12.253 -2.972 -3.968 2 H2 ACE 1 1HA ACE 1 -12.946 -1.376 -3.620 3 H3 ACE 1 2HA ACE 1 -11.359 -1.835 -2.937 4 H GLU 1 H GLU 1 -14.359 -2.675 -0.479 5 HA GLU 1 HA GLU 1 -14.420 -0.443 -2.172 6 HB2 GLU 1 2HB GLU 1 -15.083 -0.646 0.815 7 HB3 GLU 1 1HB GLU 1 -15.531 0.673 -0.227 8 HG2 GLU 1 2HG GLU 1 -17.473 -0.480 -0.155 9 HG3 GLU 1 1HG GLU 1 -16.828 -0.830 -1.746 10 HE2 GLU 1 HE2 GLU 1 -16.579 -2.785 -2.268 11 H SER 2 H SER 2 -14.157 1.754 -0.420 12 HA SER 2 HA SER 2 -11.624 2.864 -1.007 13 HB2 SER 2 2HB SER 2 -13.750 4.062 -0.252 14 HB3 SER 2 1HB SER 2 -13.234 3.722 1.376 15 HG SER 2 HG SER 2 -11.720 5.097 -0.586 16 H ALA 3 H ALA 3 -12.578 1.506 2.042 17 HA ALA 3 HA ALA 3 -9.812 1.668 3.125 18 HB1 ALA 3 3HB ALA 3 -12.263 0.243 4.371 19 HB2 ALA 3 1HB ALA 3 -11.843 1.965 4.638 20 HB3 ALA 3 2HB ALA 3 -10.766 0.678 5.249 21 H LYS 4 H LYS 4 -10.586 -0.109 1.057 22 HA LYS 4 HA LYS 4 -8.467 -2.092 1.482 23 HB2 LYS 4 1HB LYS 4 -10.882 -3.129 2.018 24 HB3 LYS 4 2HB LYS 4 -11.178 -3.004 0.296 25 HG2 LYS 4 1HG LYS 4 -10.621 -5.294 0.822 26 HG3 LYS 4 2HG LYS 4 -9.296 -4.661 -0.136 27 HD2 LYS 4 2HD LYS 4 -7.934 -4.313 1.981 28 HD3 LYS 4 1HD LYS 4 -9.288 -4.912 2.947 29 HE2 LYS 4 2HE LYS 4 -9.136 -7.160 1.760 30 HE3 LYS 4 1HE LYS 4 -7.782 -6.556 0.792 31 HZ1 LYS 4 2HZ LYS 4 -6.555 -6.190 2.862 32 HZ3 LYS 4 1HZ LYS 4 -7.805 -6.748 3.755 33 H HIS 5 H HIS 5 -9.259 0.193 -0.164 34 HA HIS 5 HA HIS 5 -7.663 -0.533 -2.607 35 HB2 HIS 5 1HB HIS 5 -10.088 0.165 -3.122 36 HB3 HIS 5 2HB HIS 5 -9.772 1.732 -2.389 37 HD2 HIS 5 HD2 HIS 5 -7.939 -0.512 -5.101 38 HE1 HIS 5 HE1 HIS 5 -8.004 3.377 -6.578 39 HE2 HIS 5 HE2 HIS 5 -7.227 0.996 -7.166 40 H MET 6 H MET 6 -8.143 1.952 -0.055 41 HA MET 6 HA MET 6 -5.645 3.356 -0.820 42 HB2 MET 6 1HB MET 6 -7.234 3.847 1.788 43 HB3 MET 6 2HB MET 6 -6.050 4.893 1.027 44 HG2 MET 6 1HG MET 6 -7.997 4.713 -0.987 45 HG3 MET 6 2HG MET 6 -8.988 4.577 0.459 46 HE1 MET 6 3HE MET 6 -10.193 6.944 -0.280 47 HE2 MET 6 1HE MET 6 -9.086 7.043 -1.686 48 HE3 MET 6 2HE MET 6 -9.265 8.441 -0.584 49 H PHE 7 H PHE 7 -6.902 1.144 1.707 50 HA PHE 7 HA PHE 7 -4.323 0.828 3.066 51 HB2 PHE 7 2HB PHE 7 -7.022 -0.526 3.077 52 HB3 PHE 7 1HB PHE 7 -5.763 -1.473 3.752 53 HD1 PHE 7 HD1 PHE 7 -7.896 1.506 4.201 54 HD2 PHE 7 HD2 PHE 7 -4.557 -0.645 5.856 55 HE1 PHE 7 HE1 PHE 7 -8.137 2.743 6.284 56 HE2 PHE 7 HE2 PHE 7 -4.793 0.600 7.941 57 HZ PHE 7 HZ PHE 7 -6.590 2.307 8.191 58 H ASP 8 H ASP 8 -6.003 -0.926 0.507 59 HA ASP 8 HA ASP 8 -4.135 -3.082 0.066 60 HB2 ASP 8 1HB ASP 8 -6.370 -2.751 -1.040 61 HB3 ASP 8 2HB ASP 8 -5.663 -1.650 -2.187 62 HD2 ASP 8 HD2 ASP 8 -4.293 -2.399 -3.625 63 H ARG 9 H ARG 9 -4.250 0.138 -1.488 64 HA ARG 9 HA ARG 9 -1.692 -0.026 -2.896 65 HB2 ARG 9 2HB ARG 9 -3.378 2.433 -2.114 66 HB3 ARG 9 1HB ARG 9 -1.836 2.594 -2.940 67 HG2 ARG 9 2HG ARG 9 -2.616 1.279 -4.880 68 HG3 ARG 9 1HG ARG 9 -4.166 0.947 -4.108 69 HD2 ARG 9 1HD ARG 9 -4.788 3.360 -4.140 70 HD3 ARG 9 2HD ARG 9 -3.180 3.806 -4.743 71 HH11 ARG 9 2HH1 ARG 9 -4.740 5.277 -5.619 72 HH12 ARG 9 1HH1 ARG 9 -5.399 5.702 -7.278 73 HH21 ARG 9 2HH2 ARG 9 -5.126 2.479 -8.459 74 HH22 ARG 9 1HH2 ARG 9 -5.602 4.222 -8.776 75 H ILE 10 H ILE 10 -2.488 1.795 0.129 76 HA ILE 10 HA ILE 10 0.117 2.587 0.875 77 HB ILE 10 HB ILE 10 -2.394 1.806 2.330 78 HG12 ILE 10 2HG1 ILE 10 -1.066 4.557 2.020 79 HG13 ILE 10 1HG1 ILE 10 -2.192 3.903 0.854 80 HG21 ILE 10 1HG2 ILE 10 -0.043 2.929 3.878 81 HG22 ILE 10 2HG2 ILE 10 -1.734 2.758 4.465 82 HG23 ILE 10 3HG2 ILE 10 -0.809 1.316 4.055 83 HD11 ILE 10 3HD1 ILE 10 -3.516 5.328 2.184 84 HD12 ILE 10 1HD1 ILE 10 -2.915 4.620 3.721 85 HD13 ILE 10 2HD1 ILE 10 -3.971 3.670 2.645 86 H GLY 11 H GLY 11 -1.393 -0.482 1.534 87 HA2 GLY 11 2HA GLY 11 0.626 -1.817 3.050 88 HA3 GLY 11 1HA GLY 11 -0.526 -2.668 1.973 89 H LYS 12 H LYS 12 0.563 -1.332 -0.385 90 HA LYS 12 HA LYS 12 3.414 -2.188 -0.602 91 HB2 LYS 12 2HB LYS 12 1.894 -4.201 -1.216 92 HB3 LYS 12 1HB LYS 12 1.370 -3.314 -2.637 93 HG2 LYS 12 2HG LYS 12 3.654 -3.314 -3.560 94 HG3 LYS 12 1HG LYS 12 4.358 -3.916 -2.072 95 HD2 LYS 12 1HD LYS 12 2.303 -5.578 -3.684 96 HD3 LYS 12 2HD LYS 12 3.998 -5.518 -4.101 97 HE2 LYS 12 2HE LYS 12 3.788 -7.502 -2.835 98 HE3 LYS 12 1HE LYS 12 4.641 -6.374 -1.789 99 HZ1 LYS 12 2HZ LYS 12 2.955 -7.556 -0.596 100 HZ3 LYS 12 1HZ LYS 12 2.558 -5.971 -0.621 101 H ASP 13 H ASP 13 2.549 0.296 -0.392 102 HA ASP 13 HA ASP 13 3.854 1.516 -2.794 103 HB2 ASP 13 1HB ASP 13 1.258 1.989 -2.448 104 HB3 ASP 13 2HB ASP 13 1.783 2.931 -1.109 105 HD2 ASP 13 HD2 ASP 13 2.980 4.681 -1.431 106 H VAL 14 H VAL 14 3.058 1.980 0.633 107 HA VAL 14 HA VAL 14 5.921 2.900 0.877 108 HB VAL 14 HB VAL 14 5.569 4.290 2.719 109 HG11 VAL 14 3HG2 VAL 14 3.753 5.086 0.374 110 HG12 VAL 14 1HG2 VAL 14 5.525 5.196 0.411 111 HG13 VAL 14 2HG2 VAL 14 4.550 6.212 1.520 112 HG21 VAL 14 1HG1 VAL 14 3.488 3.287 3.751 113 HG22 VAL 14 2HG1 VAL 14 3.249 5.032 3.480 114 HG23 VAL 14 3HG1 VAL 14 2.517 3.834 2.368 115 H TYR 15 H TYR 15 5.162 0.787 0.634 116 HA TYR 15 HA TYR 15 6.676 -0.785 2.722 117 HB2 TYR 15 2HB TYR 15 4.339 -1.533 3.055 118 HB3 TYR 15 1HB TYR 15 4.151 -1.774 1.336 119 HD1 TYR 15 HD1 TYR 15 6.131 -2.982 4.314 120 HD2 TYR 15 HD2 TYR 15 4.888 -3.893 0.297 121 HE1 TYR 15 HE1 TYR 15 7.168 -5.189 4.492 122 HE2 TYR 15 HE2 TYR 15 5.929 -6.096 0.477 123 HH TYR 15 HH TYR 15 7.617 -7.119 3.456 124 H ASP 16 H ASP 16 5.589 -0.341 -0.684 125 HA ASP 16 HA ASP 16 7.793 -2.053 -1.729 126 HB2 ASP 16 1HB ASP 16 5.557 -1.906 -2.970 127 HB3 ASP 16 2HB ASP 16 5.985 -0.248 -3.327 128 HD2 ASP 16 HD2 ASP 16 7.691 -3.374 -5.259 129 H LYS 17 H LYS 17 7.140 1.446 -1.296 130 HA LYS 17 HA LYS 17 9.745 2.223 -2.467 131 HB2 LYS 17 1HB LYS 17 7.667 3.691 -2.476 132 HB3 LYS 17 2HB LYS 17 7.798 3.865 -0.731 133 HG2 LYS 17 2HG LYS 17 10.067 4.967 -1.043 134 HG3 LYS 17 1HG LYS 17 9.928 4.784 -2.785 135 HD2 LYS 17 1HD LYS 17 7.985 6.411 -1.010 136 HD3 LYS 17 2HD LYS 17 9.379 7.081 -1.846 137 HE2 LYS 17 1HE LYS 17 8.387 6.413 -4.090 138 HE3 LYS 17 2HE LYS 17 6.959 5.774 -3.264 139 HZ1 LYS 17 2HZ LYS 17 6.572 7.992 -2.349 140 HZ3 LYS 17 1HZ LYS 17 7.889 8.586 -3.114 141 H VAL 18 H VAL 18 8.769 0.802 0.405 142 HA VAL 18 HA VAL 18 10.822 1.962 2.223 143 HB VAL 18 HB VAL 18 8.435 0.272 2.926 144 HG11 VAL 18 3HG2 VAL 18 10.107 -0.729 4.269 145 HG12 VAL 18 1HG2 VAL 18 8.967 0.199 5.251 146 HG13 VAL 18 2HG2 VAL 18 10.603 0.871 4.916 147 HG21 VAL 18 1HG1 VAL 18 7.770 2.131 4.391 148 HG22 VAL 18 2HG1 VAL 18 7.977 2.705 2.730 149 HG23 VAL 18 3HG1 VAL 18 9.241 3.041 3.946 150 H LYS 19 H LYS 19 9.804 -1.223 1.056 151 HA LYS 19 HA LYS 19 12.194 -2.615 1.932 152 HB2 LYS 19 1HB LYS 19 9.910 -3.584 1.372 153 HB3 LYS 19 2HB LYS 19 10.241 -3.332 -0.339 154 HG2 LYS 19 2HG LYS 19 12.082 -5.013 -0.261 155 HG3 LYS 19 1HG LYS 19 12.009 -5.076 1.493 156 HD2 LYS 19 2HD LYS 19 10.932 -7.068 0.653 157 HD3 LYS 19 1HD LYS 19 9.730 -6.069 1.434 158 HE2 LYS 19 1HE LYS 19 8.713 -7.008 -0.544 159 HE3 LYS 19 2HE LYS 19 8.888 -5.283 -0.842 160 HZ1 LYS 19 2HZ LYS 19 10.864 -5.763 -2.160 161 HZ3 LYS 19 1HZ LYS 19 9.558 -6.556 -2.743 162 H GLU 20 H GLU 20 11.973 -0.270 -0.500 163 HA GLU 20 HA GLU 20 14.015 -1.404 -2.331 164 HB2 GLU 20 1HB GLU 20 11.918 -0.556 -3.344 165 HB3 GLU 20 2HB GLU 20 12.266 1.000 -2.643 166 HG2 GLU 20 2HG GLU 20 12.826 1.101 -4.977 167 HG3 GLU 20 1HG GLU 20 14.315 1.251 -4.060 168 HE2 GLU 20 HE2 GLU 20 15.723 -0.310 -4.109 169 HN1 NH2 21 2HN NH2 21 13.609 1.905 -1.162 170 HN2 NH2 21 1HN NH2 21 14.337 1.165 0.270
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