NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type |
530794 | 2li9 | 17884 | cing | 1-original | 4 | MR format | nomenclature mapping |
Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 H1 ACE 0 H1 ACE 0 33.301 16.244 22.243 2 H2 ACE 0 H2 ACE 0 34.195 14.735 22.499 3 H3 ACE 0 H3 ACE 0 34.007 15.406 20.859 4 H ASP 1 HN ASP 1 31.197 15.679 22.881 5 HA ASP 1 HA ASP 1 29.714 13.820 21.230 6 HB2 ASP 1 HB2 ASP 1 30.993 12.384 22.968 7 HB3 ASP 1 HB1 ASP 1 29.967 13.129 24.186 8 H ALA 2 HN ALA 2 27.471 13.992 21.456 9 HA ALA 2 HA ALA 2 26.200 15.301 23.676 10 HB1 ALA 2 HB1 ALA 2 25.195 17.178 22.351 11 HB2 ALA 2 HB2 ALA 2 26.936 17.355 22.625 12 HB3 ALA 2 HB3 ALA 2 26.342 16.812 21.046 13 H GLU 3 HN GLU 3 25.997 13.542 20.635 14 HA GLU 3 HA GLU 3 23.253 13.952 20.131 15 HB2 GLU 3 HB2 GLU 3 24.943 11.682 19.061 16 HB3 GLU 3 HB1 GLU 3 23.398 12.251 18.452 17 HG2 GLU 3 HG2 GLU 3 24.765 13.298 16.986 18 HG3 GLU 3 HG1 GLU 3 24.652 14.575 18.198 19 H PHE 4 HN PHE 4 24.574 11.916 22.517 20 HA PHE 4 HA PHE 4 22.585 9.897 22.741 21 HB2 PHE 4 HB2 PHE 4 23.332 9.880 25.125 22 HB3 PHE 4 HB1 PHE 4 24.642 9.774 23.961 23 HD1 PHE 4 HD1 PHE 4 22.910 12.104 26.323 24 HD2 PHE 4 HD2 PHE 4 26.375 11.416 23.867 25 HE1 PHE 4 HE1 PHE 4 24.037 14.050 27.369 26 HE2 PHE 4 HE2 PHE 4 27.520 13.341 24.941 27 HZ PHE 4 HZ PHE 4 26.347 14.668 26.681 28 H GLY 5 HN GLY 5 22.407 13.343 23.256 29 HA2 GLY 5 HA2 GLY 5 19.561 13.025 24.061 30 HA3 GLY 5 HA1 GLY 5 20.589 14.277 24.772 31 H HIS 6 HN HIS 6 21.937 14.394 21.890 32 HA HIS 6 HA HIS 6 20.164 16.571 21.017 33 HB2 HIS 6 HB2 HIS 6 22.423 17.219 21.470 34 HB3 HIS 6 HB1 HIS 6 23.076 15.954 20.459 35 HD2 HIS 6 HD2 HIS 6 22.734 16.160 17.748 36 HE1 HIS 6 HE1 HIS 6 21.950 20.321 17.758 37 HE2 HIS 6 HE2 HIS 6 22.496 18.312 16.302 38 H ASP 7 HN ASP 7 18.802 16.359 19.538 39 HA ASP 7 HA ASP 7 19.261 14.686 17.123 40 HB2 ASP 7 HB2 ASP 7 16.814 15.352 16.707 41 HB3 ASP 7 HB1 ASP 7 17.142 14.173 17.961 42 H SER 8 HN SER 8 17.881 17.907 17.965 43 HA SER 8 HA SER 8 19.864 19.295 16.340 44 HB2 SER 8 HB2 SER 8 18.240 20.539 15.015 45 HB3 SER 8 HB1 SER 8 18.228 18.810 14.655 46 HG SER 8 HG SER 8 16.136 19.784 14.820 47 H GLY 9 HN GLY 9 17.419 21.505 16.817 48 HA2 GLY 9 HA2 GLY 9 16.622 22.057 19.130 49 HA3 GLY 9 HA1 GLY 9 18.302 22.056 19.630 50 H PHE 10 HN PHE 10 17.616 23.450 16.467 51 HA PHE 10 HA PHE 10 18.931 25.842 17.347 52 HB2 PHE 10 HB2 PHE 10 18.758 26.427 14.911 53 HB3 PHE 10 HB1 PHE 10 19.563 24.918 15.288 54 HD1 PHE 10 HD1 PHE 10 16.380 26.373 13.969 55 HD2 PHE 10 HD2 PHE 10 18.745 22.803 14.490 56 HE1 PHE 10 HE1 PHE 10 14.833 25.126 12.486 57 HE2 PHE 10 HE2 PHE 10 17.193 21.563 13.006 58 HZ PHE 10 HZ PHE 10 15.234 22.709 12.021 59 H GLU 11 HN GLU 11 15.524 25.149 16.829 60 HA GLU 11 HA GLU 11 14.737 27.783 17.778 61 HB2 GLU 11 HB2 GLU 11 15.052 28.330 15.406 62 HB3 GLU 11 HB1 GLU 11 14.079 26.933 14.922 63 HG2 GLU 11 HG2 GLU 11 12.084 27.933 16.016 64 HG3 GLU 11 HG1 GLU 11 13.064 29.295 16.568 65 H VAL 12 HN VAL 12 13.499 25.002 15.881 66 HA VAL 12 HA VAL 12 11.617 23.973 17.785 67 HB VAL 12 HB VAL 12 11.749 23.046 15.582 68 HG11 VAL 12 HG11 VAL 12 13.659 21.857 14.631 69 HG12 VAL 12 HG12 VAL 12 14.110 23.523 14.984 70 HG13 VAL 12 HG13 VAL 12 14.649 22.215 16.055 71 HG21 VAL 12 HG21 VAL 12 11.994 20.658 16.011 72 HG22 VAL 12 HG22 VAL 12 12.907 20.983 17.485 73 HG23 VAL 12 HG23 VAL 12 11.198 21.453 17.387 74 H ARG 13 HN ARG 13 12.023 23.154 19.806 75 HA ARG 13 HA ARG 13 14.808 22.972 20.805 76 HB2 ARG 13 HB2 ARG 13 12.063 22.843 22.096 77 HB3 ARG 13 HB1 ARG 13 13.479 22.210 22.919 78 HG2 ARG 13 HG2 ARG 13 13.151 24.378 23.739 79 HG3 ARG 13 HG1 ARG 13 14.605 24.425 22.744 80 HD2 ARG 13 HD2 ARG 13 13.456 25.573 20.970 81 HD3 ARG 13 HD1 ARG 13 11.875 25.315 21.745 82 HE ARG 13 HE ARG 13 13.217 26.614 23.690 83 HH11 ARG 13 HH11 ARG 13 12.753 27.499 20.271 84 HH12 ARG 13 HH12 ARG 13 12.785 29.212 20.622 85 HH21 ARG 13 HH21 ARG 13 13.268 28.801 24.083 86 HH22 ARG 13 HH22 ARG 13 13.106 29.953 22.775 87 H HIS 14 HN HIS 14 15.573 21.062 21.792 88 HA HIS 14 HA HIS 14 15.763 18.743 20.469 89 HB2 HIS 14 HB2 HIS 14 15.818 19.329 23.434 90 HB3 HIS 14 HB1 HIS 14 16.003 17.684 22.841 91 HD1 HIS 14 HD1 HIS 14 18.413 17.137 23.197 92 HD2 HIS 14 HD2 HIS 14 17.787 20.878 21.409 93 HE1 HIS 14 HE1 HIS 14 20.710 18.083 22.704 94 H GLN 15 HN GLN 15 14.645 17.030 19.957 95 HA GLN 15 HA GLN 15 11.774 17.011 20.605 96 HB2 GLN 15 HB2 GLN 15 13.469 15.749 18.407 97 HB3 GLN 15 HB1 GLN 15 11.711 15.623 18.503 98 HG2 GLN 15 HG2 GLN 15 11.407 17.987 18.158 99 HG3 GLN 15 HG1 GLN 15 13.127 18.314 18.359 100 HE21 GLN 15 HE21 GLN 15 14.659 17.306 16.756 101 HE22 GLN 15 HE22 GLN 15 14.105 17.204 15.095 102 H LYS 16 HN LYS 16 14.646 15.009 21.101 103 HA LYS 16 HA LYS 16 13.179 12.527 21.418 104 HB2 LYS 16 HB2 LYS 16 16.086 13.281 21.896 105 HB3 LYS 16 HB1 LYS 16 15.419 11.647 22.095 106 HG2 LYS 16 HG2 LYS 16 14.636 11.687 19.737 107 HG3 LYS 16 HG1 LYS 16 15.407 13.255 19.505 108 HD2 LYS 16 HD2 LYS 16 16.801 10.620 20.144 109 HD3 LYS 16 HD1 LYS 16 16.772 11.470 18.596 110 HE2 LYS 16 HE2 LYS 16 17.892 13.440 19.841 111 HE3 LYS 16 HE1 LYS 16 18.195 12.278 21.147 112 HZ1 LYS 16 HZ1 LYS 16 20.038 12.423 19.627 113 HZ2 LYS 16 HZ2 LYS 16 19.349 10.890 19.564 114 HZ3 LYS 16 HZ3 LYS 16 19.053 11.995 18.332 115 HN1 NH2 17 H2 NH2 17 12.111 13.036 24.723 116 HN2 NH2 17 H1 NH2 17 11.666 12.842 23.040 117 H1 ACE 0 H1 ACE 0 30.538 12.227 14.864 118 H2 ACE 0 H2 ACE 0 31.725 11.306 15.810 119 H3 ACE 0 H3 ACE 0 29.982 11.003 16.021 120 H ASP 1 HN ASP 1 29.322 13.885 15.884 121 HA ASP 1 HA ASP 1 29.474 14.589 18.608 122 HB2 ASP 1 HB2 ASP 1 31.911 15.120 17.649 123 HB3 ASP 1 HB1 ASP 1 31.087 16.499 16.936 124 H ALA 2 HN ALA 2 28.519 16.646 19.043 125 HA ALA 2 HA ALA 2 27.495 18.344 16.904 126 HB1 ALA 2 HB1 ALA 2 25.218 18.435 17.934 127 HB2 ALA 2 HB2 ALA 2 25.597 16.860 17.212 128 HB3 ALA 2 HB3 ALA 2 25.654 17.067 18.970 129 H GLU 3 HN GLU 3 28.954 17.864 19.921 130 HA GLU 3 HA GLU 3 28.150 19.904 21.611 131 HB2 GLU 3 HB2 GLU 3 29.636 17.910 22.024 132 HB3 GLU 3 HB1 GLU 3 30.954 18.827 21.269 133 HG2 GLU 3 HG2 GLU 3 30.640 20.595 23.028 134 HG3 GLU 3 HG1 GLU 3 29.368 19.600 23.757 135 H PHE 4 HN PHE 4 30.237 20.182 18.752 136 HA PHE 4 HA PHE 4 31.535 22.629 19.250 137 HB2 PHE 4 HB2 PHE 4 31.561 22.772 16.724 138 HB3 PHE 4 HB1 PHE 4 32.214 21.309 17.425 139 HD1 PHE 4 HD1 PHE 4 29.125 22.682 15.763 140 HD2 PHE 4 HD2 PHE 4 31.420 19.170 16.774 141 HE1 PHE 4 HE1 PHE 4 27.628 21.295 14.361 142 HE2 PHE 4 HE2 PHE 4 29.962 17.808 15.306 143 HZ PHE 4 HZ PHE 4 28.049 18.856 14.123 144 H GLY 5 HN GLY 5 28.174 22.014 18.455 145 HA2 GLY 5 HA2 GLY 5 27.582 24.939 18.520 146 HA3 GLY 5 HA1 GLY 5 26.765 23.803 17.426 147 H HIS 6 HN HIS 6 27.238 21.977 20.162 148 HA HIS 6 HA HIS 6 24.508 22.611 21.158 149 HB2 HIS 6 HB2 HIS 6 24.660 20.366 20.319 150 HB3 HIS 6 HB1 HIS 6 26.127 20.056 21.224 151 HD2 HIS 6 HD2 HIS 6 25.973 19.638 23.854 152 HE1 HIS 6 HE1 HIS 6 21.750 19.448 24.144 153 HE2 HIS 6 HE2 HIS 6 23.933 19.069 25.384 154 H ASP 7 HN ASP 7 24.390 23.714 22.854 155 HA ASP 7 HA ASP 7 26.238 23.387 25.166 156 HB2 ASP 7 HB2 ASP 7 25.515 25.629 25.802 157 HB3 ASP 7 HB1 ASP 7 26.155 25.672 24.167 158 H SER 8 HN SER 8 22.952 23.344 23.927 159 HA SER 8 HA SER 8 21.738 21.742 25.892 160 HB2 SER 8 HB2 SER 8 20.272 23.357 26.990 161 HB3 SER 8 HB1 SER 8 21.956 23.669 27.399 162 HG SER 8 HG SER 8 20.970 25.595 26.925 163 H GLY 9 HN GLY 9 19.260 23.742 25.256 164 HA2 GLY 9 HA2 GLY 9 18.281 24.246 23.045 165 HA3 GLY 9 HA1 GLY 9 18.761 22.629 22.523 166 H PHE 10 HN PHE 10 17.672 22.725 25.807 167 HA PHE 10 HA PHE 10 15.400 21.069 25.020 168 HB2 PHE 10 HB2 PHE 10 15.447 20.632 27.584 169 HB3 PHE 10 HB1 PHE 10 16.679 19.980 26.536 170 HD1 PHE 10 HD1 PHE 10 16.206 23.243 28.412 171 HD2 PHE 10 HD2 PHE 10 18.802 19.930 27.489 172 HE1 PHE 10 HE1 PHE 10 17.989 24.255 29.795 173 HE2 PHE 10 HE2 PHE 10 20.564 20.920 28.903 174 HZ PHE 10 HZ PHE 10 20.166 23.097 30.053 175 H GLU 11 HN GLU 11 15.666 24.366 25.943 176 HA GLU 11 HA GLU 11 12.800 24.653 26.459 177 HB2 GLU 11 HB2 GLU 11 13.583 23.839 28.647 178 HB3 GLU 11 HB1 GLU 11 14.877 25.044 28.663 179 HG2 GLU 11 HG2 GLU 11 13.204 26.861 28.763 180 HG3 GLU 11 HG1 GLU 11 11.899 25.666 28.698 181 H VAL 12 HN VAL 12 15.965 26.219 27.115 182 HA VAL 12 HA VAL 12 15.421 28.439 25.259 183 HB VAL 12 HB VAL 12 16.993 28.542 27.281 184 HG11 VAL 12 HG11 VAL 12 19.242 27.676 27.115 185 HG12 VAL 12 HG12 VAL 12 18.114 26.323 26.957 186 HG13 VAL 12 HG13 VAL 12 18.928 26.977 25.521 187 HG21 VAL 12 HG21 VAL 12 18.672 29.907 26.109 188 HG22 VAL 12 HG22 VAL 12 18.097 29.283 24.550 189 HG23 VAL 12 HG23 VAL 12 17.017 30.244 25.578 190 H ARG 13 HN ARG 13 16.175 28.342 23.041 191 HA ARG 13 HA ARG 13 16.913 25.676 22.013 192 HB2 ARG 13 HB2 ARG 13 16.935 26.730 19.800 193 HB3 ARG 13 HB1 ARG 13 15.410 26.817 20.638 194 HG2 ARG 13 HG2 ARG 13 15.767 28.829 19.440 195 HG3 ARG 13 HG1 ARG 13 15.844 29.192 21.156 196 HD2 ARG 13 HD2 ARG 13 18.295 29.342 21.041 197 HD3 ARG 13 HD1 ARG 13 18.274 28.788 19.350 198 HE ARG 13 HE ARG 13 16.621 31.059 19.539 199 HH11 ARG 13 HH11 ARG 13 20.093 30.273 19.661 200 HH12 ARG 13 HH12 ARG 13 20.574 31.897 19.255 201 HH21 ARG 13 HH21 ARG 13 17.303 33.161 19.124 202 HH22 ARG 13 HH22 ARG 13 19.003 33.531 18.971 203 H HIS 14 HN HIS 14 18.858 25.865 20.324 204 HA HIS 14 HA HIS 14 21.223 25.810 21.774 205 HB2 HIS 14 HB2 HIS 14 20.500 26.008 18.854 206 HB3 HIS 14 HB1 HIS 14 22.180 26.224 19.312 207 HD1 HIS 14 HD1 HIS 14 23.237 24.023 18.566 208 HD2 HIS 14 HD2 HIS 14 19.817 23.591 20.951 209 HE1 HIS 14 HE1 HIS 14 23.106 21.573 19.224 210 H GLN 15 HN GLN 15 22.663 27.217 22.462 211 HA GLN 15 HA GLN 15 22.417 30.094 21.760 212 HB2 GLN 15 HB2 GLN 15 23.762 28.823 24.174 213 HB3 GLN 15 HB1 GLN 15 23.385 30.509 23.918 214 HG2 GLN 15 HG2 GLN 15 20.915 29.909 23.923 215 HG3 GLN 15 HG1 GLN 15 21.358 28.258 24.327 216 HE21 GLN 15 HE21 GLN 15 22.182 27.763 26.425 217 HE22 GLN 15 HE22 GLN 15 21.995 28.890 27.754 218 H LYS 16 HN LYS 16 24.697 27.358 22.114 219 HA LYS 16 HA LYS 16 26.941 28.814 20.903 220 HB2 LYS 16 HB2 LYS 16 27.161 27.042 22.673 221 HB3 LYS 16 HB1 LYS 16 26.576 25.841 21.511 222 HG2 LYS 16 HG2 LYS 16 28.551 26.331 20.059 223 HG3 LYS 16 HG1 LYS 16 29.053 27.589 21.191 224 HD2 LYS 16 HD2 LYS 16 29.130 25.696 22.981 225 HD3 LYS 16 HD1 LYS 16 28.952 24.580 21.618 226 HE2 LYS 16 HE2 LYS 16 31.306 24.764 22.039 227 HE3 LYS 16 HE1 LYS 16 30.985 25.706 20.570 228 HZ1 LYS 16 HZ1 LYS 16 32.418 26.872 22.086 229 HZ2 LYS 16 HZ2 LYS 16 30.960 27.692 21.914 230 HZ3 LYS 16 HZ3 LYS 16 31.260 26.794 23.303 231 HN1 NH2 17 H2 NH2 17 24.570 26.834 18.199 232 HN2 NH2 17 H1 NH2 17 24.107 27.034 19.876 Start of MODEL 2 1 H1 ACE 0 H1 ACE 0 32.832 17.180 22.971 2 H2 ACE 0 H2 ACE 0 32.109 18.011 24.359 3 H3 ACE 0 H3 ACE 0 33.366 16.772 24.615 4 H ASP 1 HN ASP 1 31.143 16.125 22.127 5 HA ASP 1 HA ASP 1 29.761 14.452 21.662 6 HB2 ASP 1 HB2 ASP 1 31.186 13.053 23.190 7 HB3 ASP 1 HB1 ASP 1 30.065 13.423 24.501 8 H ALA 2 HN ALA 2 27.490 14.123 21.723 9 HA ALA 2 HA ALA 2 25.842 15.271 23.810 10 HB1 ALA 2 HB1 ALA 2 24.862 17.064 22.356 11 HB2 ALA 2 HB2 ALA 2 26.550 17.374 22.800 12 HB3 ALA 2 HB3 ALA 2 26.164 16.762 21.185 13 H GLU 3 HN GLU 3 26.173 13.576 20.747 14 HA GLU 3 HA GLU 3 23.526 13.746 19.842 15 HB2 GLU 3 HB2 GLU 3 25.471 11.510 19.204 16 HB3 GLU 3 HB1 GLU 3 24.044 12.002 18.294 17 HG2 GLU 3 HG2 GLU 3 25.621 13.067 17.049 18 HG3 GLU 3 HG1 GLU 3 25.275 14.365 18.191 19 H PHE 4 HN PHE 4 24.826 11.646 22.306 20 HA PHE 4 HA PHE 4 22.920 9.592 22.474 21 HB2 PHE 4 HB2 PHE 4 23.462 9.704 24.925 22 HB3 PHE 4 HB1 PHE 4 24.859 9.596 23.870 23 HD1 PHE 4 HD1 PHE 4 22.873 11.952 25.994 24 HD2 PHE 4 HD2 PHE 4 26.576 11.252 23.901 25 HE1 PHE 4 HE1 PHE 4 23.866 13.943 27.084 26 HE2 PHE 4 HE2 PHE 4 27.580 13.215 25.040 27 HZ PHE 4 HZ PHE 4 26.224 14.577 26.602 28 H GLY 5 HN GLY 5 22.538 13.036 23.120 29 HA2 GLY 5 HA2 GLY 5 19.677 12.586 23.761 30 HA3 GLY 5 HA1 GLY 5 20.669 13.701 24.711 31 H HIS 6 HN HIS 6 21.595 13.727 21.382 32 HA HIS 6 HA HIS 6 20.002 16.201 20.876 33 HB2 HIS 6 HB2 HIS 6 22.242 16.909 21.440 34 HB3 HIS 6 HB1 HIS 6 22.958 15.658 20.448 35 HD2 HIS 6 HD2 HIS 6 22.904 15.887 17.779 36 HE1 HIS 6 HE1 HIS 6 21.705 19.938 17.616 37 HE2 HIS 6 HE2 HIS 6 22.546 17.972 16.258 38 H ASP 7 HN ASP 7 18.951 16.307 19.063 39 HA ASP 7 HA ASP 7 20.009 14.932 16.650 40 HB2 ASP 7 HB2 ASP 7 17.861 14.464 15.875 41 HB3 ASP 7 HB1 ASP 7 17.771 14.012 17.568 42 H SER 8 HN SER 8 18.676 17.801 18.174 43 HA SER 8 HA SER 8 19.421 19.633 16.055 44 HB2 SER 8 HB2 SER 8 17.188 20.264 15.390 45 HB3 SER 8 HB1 SER 8 17.361 18.526 15.137 46 HG SER 8 HG SER 8 15.447 18.784 16.146 47 H GLY 9 HN GLY 9 17.152 21.433 17.058 48 HA2 GLY 9 HA2 GLY 9 16.428 22.071 19.275 49 HA3 GLY 9 HA1 GLY 9 18.080 21.864 19.865 50 H PHE 10 HN PHE 10 17.602 23.466 16.747 51 HA PHE 10 HA PHE 10 19.023 25.755 17.842 52 HB2 PHE 10 HB2 PHE 10 19.341 26.323 15.465 53 HB3 PHE 10 HB1 PHE 10 19.876 24.711 15.879 54 HD1 PHE 10 HD1 PHE 10 17.214 26.654 14.191 55 HD2 PHE 10 HD2 PHE 10 18.852 22.730 14.837 56 HE1 PHE 10 HE1 PHE 10 15.754 25.752 12.396 57 HE2 PHE 10 HE2 PHE 10 17.433 21.838 13.026 58 HZ PHE 10 HZ PHE 10 15.889 23.340 11.792 59 H GLU 11 HN GLU 11 15.715 25.208 17.167 60 HA GLU 11 HA GLU 11 14.822 27.806 17.891 61 HB2 GLU 11 HB2 GLU 11 15.263 28.808 15.914 62 HB3 GLU 11 HB1 GLU 11 15.323 27.321 15.011 63 HG2 GLU 11 HG2 GLU 11 12.555 27.982 15.786 64 HG3 GLU 11 HG1 GLU 11 13.345 29.254 14.872 65 H VAL 12 HN VAL 12 13.859 25.130 15.685 66 HA VAL 12 HA VAL 12 11.938 23.772 17.240 67 HB VAL 12 HB VAL 12 12.862 23.065 15.070 68 HG11 VAL 12 HG11 VAL 12 15.070 22.104 14.776 69 HG12 VAL 12 HG12 VAL 12 15.240 23.764 15.354 70 HG13 VAL 12 HG13 VAL 12 15.491 22.403 16.465 71 HG21 VAL 12 HG21 VAL 12 13.218 20.684 15.479 72 HG22 VAL 12 HG22 VAL 12 13.495 20.996 17.197 73 HG23 VAL 12 HG23 VAL 12 11.898 21.316 16.471 74 H ARG 13 HN ARG 13 12.094 22.793 19.339 75 HA ARG 13 HA ARG 13 14.676 23.159 20.797 76 HB2 ARG 13 HB2 ARG 13 11.965 22.305 21.862 77 HB3 ARG 13 HB1 ARG 13 13.435 22.559 22.796 78 HG2 ARG 13 HG2 ARG 13 11.689 24.631 21.477 79 HG3 ARG 13 HG1 ARG 13 12.168 24.480 23.161 80 HD2 ARG 13 HD2 ARG 13 14.593 24.938 22.270 81 HD3 ARG 13 HD1 ARG 13 13.781 25.518 20.812 82 HE ARG 13 HE ARG 13 13.511 26.610 23.583 83 HH11 ARG 13 HH11 ARG 13 13.092 27.255 20.087 84 HH12 ARG 13 HH12 ARG 13 12.809 28.954 20.363 85 HH21 ARG 13 HH21 ARG 13 13.165 28.793 23.839 86 HH22 ARG 13 HH22 ARG 13 12.851 29.821 22.457 87 H HIS 14 HN HIS 14 15.198 21.254 22.305 88 HA HIS 14 HA HIS 14 15.971 19.016 20.811 89 HB2 HIS 14 HB2 HIS 14 15.888 19.783 23.699 90 HB3 HIS 14 HB1 HIS 14 15.860 18.052 23.381 91 HD1 HIS 14 HD1 HIS 14 18.206 17.121 23.552 92 HD2 HIS 14 HD2 HIS 14 17.947 20.806 21.573 93 HE1 HIS 14 HE1 HIS 14 20.518 17.602 22.623 94 H GLN 15 HN GLN 15 15.022 17.253 20.112 95 HA GLN 15 HA GLN 15 12.153 16.880 20.662 96 HB2 GLN 15 HB2 GLN 15 13.914 15.636 18.527 97 HB3 GLN 15 HB1 GLN 15 12.156 15.613 18.578 98 HG2 GLN 15 HG2 GLN 15 13.850 18.130 18.196 99 HG3 GLN 15 HG1 GLN 15 13.112 17.188 16.922 100 HE21 GLN 15 HE21 GLN 15 11.484 18.396 16.086 101 HE22 GLN 15 HE22 GLN 15 10.223 19.164 17.025 102 H LYS 16 HN LYS 16 11.495 14.465 20.276 103 HA LYS 16 HA LYS 16 13.033 12.707 22.131 104 HB2 LYS 16 HB2 LYS 16 10.042 13.299 22.144 105 HB3 LYS 16 HB1 LYS 16 10.835 12.007 23.071 106 HG2 LYS 16 HG2 LYS 16 12.220 13.705 24.237 107 HG3 LYS 16 HG1 LYS 16 11.376 14.992 23.367 108 HD2 LYS 16 HD2 LYS 16 9.227 14.269 24.404 109 HD3 LYS 16 HD1 LYS 16 10.082 12.964 25.244 110 HE2 LYS 16 HE2 LYS 16 9.825 14.774 26.808 111 HE3 LYS 16 HE1 LYS 16 11.534 14.694 26.344 112 HZ1 LYS 16 HZ1 LYS 16 10.720 16.938 26.372 113 HZ2 LYS 16 HZ2 LYS 16 11.149 16.492 24.808 114 HZ3 LYS 16 HZ3 LYS 16 9.527 16.562 25.248 115 HN1 NH2 17 H2 NH2 17 10.634 10.487 19.746 116 HN2 NH2 17 H1 NH2 17 9.999 11.458 21.061 117 H1 ACE 0 H1 ACE 0 30.532 12.384 15.398 118 H2 ACE 0 H2 ACE 0 32.178 12.019 15.960 119 H3 ACE 0 H3 ACE 0 30.788 11.218 16.713 120 H ASP 1 HN ASP 1 29.665 14.234 16.217 121 HA ASP 1 HA ASP 1 29.695 14.936 18.943 122 HB2 ASP 1 HB2 ASP 1 32.065 15.726 18.215 123 HB3 ASP 1 HB1 ASP 1 31.197 16.931 17.271 124 H ALA 2 HN ALA 2 28.438 16.879 19.360 125 HA ALA 2 HA ALA 2 27.451 18.433 17.078 126 HB1 ALA 2 HB1 ALA 2 25.150 18.521 18.004 127 HB2 ALA 2 HB2 ALA 2 25.600 16.898 17.442 128 HB3 ALA 2 HB3 ALA 2 25.577 17.268 19.175 129 H GLU 3 HN GLU 3 28.796 18.224 20.190 130 HA GLU 3 HA GLU 3 27.775 20.366 21.622 131 HB2 GLU 3 HB2 GLU 3 29.473 18.376 22.113 132 HB3 GLU 3 HB1 GLU 3 30.667 19.650 21.915 133 HG2 GLU 3 HG2 GLU 3 28.278 19.636 23.833 134 HG3 GLU 3 HG1 GLU 3 29.914 19.165 24.261 135 H PHE 4 HN PHE 4 30.070 20.469 18.935 136 HA PHE 4 HA PHE 4 31.230 22.996 19.203 137 HB2 PHE 4 HB2 PHE 4 31.190 22.971 16.658 138 HB3 PHE 4 HB1 PHE 4 31.984 21.644 17.469 139 HD1 PHE 4 HD1 PHE 4 28.727 22.543 15.766 140 HD2 PHE 4 HD2 PHE 4 31.488 19.426 16.885 141 HE1 PHE 4 HE1 PHE 4 27.458 20.903 14.395 142 HE2 PHE 4 HE2 PHE 4 30.230 17.824 15.476 143 HZ PHE 4 HZ PHE 4 28.187 18.542 14.284 144 H GLY 5 HN GLY 5 27.883 22.241 18.450 145 HA2 GLY 5 HA2 GLY 5 27.238 25.128 18.624 146 HA3 GLY 5 HA1 GLY 5 26.563 24.167 17.303 147 H HIS 6 HN HIS 6 26.979 22.377 20.257 148 HA HIS 6 HA HIS 6 24.138 22.797 21.085 149 HB2 HIS 6 HB2 HIS 6 24.288 20.555 20.238 150 HB3 HIS 6 HB1 HIS 6 25.831 20.280 20.994 151 HD2 HIS 6 HD2 HIS 6 25.911 19.890 23.716 152 HE1 HIS 6 HE1 HIS 6 21.839 18.767 24.014 153 HE2 HIS 6 HE2 HIS 6 24.078 18.802 25.214 154 H ASP 7 HN ASP 7 24.155 24.009 22.865 155 HA ASP 7 HA ASP 7 26.134 23.485 25.017 156 HB2 ASP 7 HB2 ASP 7 25.507 25.533 25.985 157 HB3 ASP 7 HB1 ASP 7 25.759 25.867 24.292 158 H SER 8 HN SER 8 22.657 23.740 24.302 159 HA SER 8 HA SER 8 22.128 21.192 25.447 160 HB2 SER 8 HB2 SER 8 22.021 22.437 27.551 161 HB3 SER 8 HB1 SER 8 20.845 23.569 26.852 162 HG SER 8 HG SER 8 19.924 21.776 28.043 163 H GLY 9 HN GLY 9 19.688 23.781 25.249 164 HA2 GLY 9 HA2 GLY 9 18.503 24.370 23.245 165 HA3 GLY 9 HA1 GLY 9 18.767 22.737 22.596 166 H PHE 10 HN PHE 10 17.902 23.191 25.967 167 HA PHE 10 HA PHE 10 15.403 21.779 25.734 168 HB2 PHE 10 HB2 PHE 10 15.316 22.376 28.232 169 HB3 PHE 10 HB1 PHE 10 16.480 21.250 27.611 170 HD1 PHE 10 HD1 PHE 10 17.065 24.958 27.345 171 HD2 PHE 10 HD2 PHE 10 17.922 21.305 29.478 172 HE1 PHE 10 HE1 PHE 10 18.944 26.065 28.512 173 HE2 PHE 10 HE2 PHE 10 19.836 22.418 30.591 174 HZ PHE 10 HZ PHE 10 20.317 24.812 30.138 175 H GLU 11 HN GLU 11 14.637 24.270 27.928 176 HA GLU 11 HA GLU 11 12.531 25.047 26.153 177 HB2 GLU 11 HB2 GLU 11 11.591 26.267 27.868 178 HB3 GLU 11 HB1 GLU 11 12.282 24.851 28.627 179 HG2 GLU 11 HG2 GLU 11 13.431 27.686 28.662 180 HG3 GLU 11 HG1 GLU 11 12.557 26.897 29.963 181 H VAL 12 HN VAL 12 15.618 26.587 26.924 182 HA VAL 12 HA VAL 12 15.071 28.550 24.757 183 HB VAL 12 HB VAL 12 16.150 29.449 26.800 184 HG11 VAL 12 HG11 VAL 12 18.478 28.952 27.339 185 HG12 VAL 12 HG12 VAL 12 17.507 27.480 27.469 186 HG13 VAL 12 HG13 VAL 12 18.552 27.738 26.056 187 HG21 VAL 12 HG21 VAL 12 17.896 30.699 25.634 188 HG22 VAL 12 HG22 VAL 12 17.931 29.502 24.328 189 HG23 VAL 12 HG23 VAL 12 16.477 30.483 24.592 190 H ARG 13 HN ARG 13 16.093 28.292 22.800 191 HA ARG 13 HA ARG 13 17.033 25.656 22.075 192 HB2 ARG 13 HB2 ARG 13 17.281 26.688 19.811 193 HB3 ARG 13 HB1 ARG 13 15.686 26.780 20.508 194 HG2 ARG 13 HG2 ARG 13 16.125 28.820 19.386 195 HG3 ARG 13 HG1 ARG 13 16.115 29.151 21.109 196 HD2 ARG 13 HD2 ARG 13 18.585 29.236 21.120 197 HD3 ARG 13 HD1 ARG 13 18.615 28.774 19.401 198 HE ARG 13 HE ARG 13 16.994 31.080 19.753 199 HH11 ARG 13 HH11 ARG 13 20.447 30.191 19.837 200 HH12 ARG 13 HH12 ARG 13 20.979 31.825 19.546 201 HH21 ARG 13 HH21 ARG 13 17.714 33.150 19.400 202 HH22 ARG 13 HH22 ARG 13 19.412 33.513 19.298 203 H HIS 14 HN HIS 14 19.016 25.650 20.525 204 HA HIS 14 HA HIS 14 21.401 25.685 21.881 205 HB2 HIS 14 HB2 HIS 14 20.698 25.947 18.943 206 HB3 HIS 14 HB1 HIS 14 22.354 25.913 19.462 207 HD1 HIS 14 HD1 HIS 14 22.677 23.747 18.050 208 HD2 HIS 14 HD2 HIS 14 20.373 23.462 21.511 209 HE1 HIS 14 HE1 HIS 14 22.736 21.325 18.729 210 H GLN 15 HN GLN 15 22.708 27.195 22.599 211 HA GLN 15 HA GLN 15 22.683 29.961 21.527 212 HB2 GLN 15 HB2 GLN 15 23.847 28.790 24.091 213 HB3 GLN 15 HB1 GLN 15 23.790 30.498 23.641 214 HG2 GLN 15 HG2 GLN 15 21.316 30.400 23.617 215 HG3 GLN 15 HG1 GLN 15 21.351 28.703 24.091 216 HE21 GLN 15 HE21 GLN 15 23.849 29.988 25.863 217 HE22 GLN 15 HE22 GLN 15 22.947 30.412 27.304 218 H LYS 16 HN LYS 16 24.328 30.537 20.236 219 HA LYS 16 HA LYS 16 26.992 29.416 20.350 220 HB2 LYS 16 HB2 LYS 16 26.864 28.371 18.082 221 HB3 LYS 16 HB1 LYS 16 26.011 27.486 19.344 222 HG2 LYS 16 HG2 LYS 16 23.842 28.376 18.564 223 HG3 LYS 16 HG1 LYS 16 24.668 29.341 17.324 224 HD2 LYS 16 HD2 LYS 16 25.524 27.305 16.267 225 HD3 LYS 16 HD1 LYS 16 24.710 26.298 17.481 226 HE2 LYS 16 HE2 LYS 16 23.275 28.322 15.724 227 HE3 LYS 16 HE1 LYS 16 23.514 26.637 15.241 228 HZ1 LYS 16 HZ1 LYS 16 21.369 26.982 16.221 229 HZ2 LYS 16 HZ2 LYS 16 22.291 25.954 17.181 230 HZ3 LYS 16 HZ3 LYS 16 22.066 27.555 17.640 231 HN1 NH2 17 H2 NH2 17 27.961 32.146 18.407 232 HN2 NH2 17 H1 NH2 17 28.423 30.766 19.385 Start of MODEL 3 1 H1 ACE 0 H1 ACE 0 33.049 16.038 20.863 2 H2 ACE 0 H2 ACE 0 33.919 15.265 22.203 3 H3 ACE 0 H3 ACE 0 34.211 14.732 20.529 4 H ASP 1 HN ASP 1 31.156 15.513 22.155 5 HA ASP 1 HA ASP 1 29.692 13.319 21.191 6 HB2 ASP 1 HB2 ASP 1 29.323 12.024 23.241 7 HB3 ASP 1 HB1 ASP 1 30.941 11.844 22.626 8 H ALA 2 HN ALA 2 27.585 13.668 21.417 9 HA ALA 2 HA ALA 2 26.335 15.102 23.557 10 HB1 ALA 2 HB1 ALA 2 25.497 17.018 22.160 11 HB2 ALA 2 HB2 ALA 2 27.234 17.100 22.489 12 HB3 ALA 2 HB3 ALA 2 26.658 16.559 20.898 13 H GLU 3 HN GLU 3 26.216 13.540 20.410 14 HA GLU 3 HA GLU 3 23.354 13.643 20.082 15 HB2 GLU 3 HB2 GLU 3 25.627 12.301 18.609 16 HB3 GLU 3 HB1 GLU 3 23.933 12.131 18.107 17 HG2 GLU 3 HG2 GLU 3 23.660 14.507 17.841 18 HG3 GLU 3 HG1 GLU 3 25.262 14.851 18.495 19 H PHE 4 HN PHE 4 24.927 11.907 22.334 20 HA PHE 4 HA PHE 4 23.216 9.554 22.391 21 HB2 PHE 4 HB2 PHE 4 23.897 9.541 24.791 22 HB3 PHE 4 HB1 PHE 4 25.236 9.516 23.659 23 HD1 PHE 4 HD1 PHE 4 23.355 11.672 26.063 24 HD2 PHE 4 HD2 PHE 4 26.906 11.260 23.651 25 HE1 PHE 4 HE1 PHE 4 24.404 13.556 27.282 26 HE2 PHE 4 HE2 PHE 4 27.933 13.161 24.868 27 HZ PHE 4 HZ PHE 4 26.709 14.291 26.695 28 H GLY 5 HN GLY 5 22.763 12.964 22.886 29 HA2 GLY 5 HA2 GLY 5 19.969 12.565 23.736 30 HA3 GLY 5 HA1 GLY 5 21.036 13.493 24.797 31 H HIS 6 HN HIS 6 21.623 13.752 21.326 32 HA HIS 6 HA HIS 6 20.284 16.407 21.296 33 HB2 HIS 6 HB2 HIS 6 22.621 16.841 21.478 34 HB3 HIS 6 HB1 HIS 6 23.016 15.670 20.234 35 HD2 HIS 6 HD2 HIS 6 22.381 16.283 17.633 36 HE1 HIS 6 HE1 HIS 6 22.234 20.464 18.278 37 HE2 HIS 6 HE2 HIS 6 22.377 18.633 16.524 38 H ASP 7 HN ASP 7 18.761 16.566 20.017 39 HA ASP 7 HA ASP 7 19.185 15.896 17.163 40 HB2 ASP 7 HB2 ASP 7 16.826 16.227 16.783 41 HB3 ASP 7 HB1 ASP 7 17.016 14.989 18.023 42 H SER 8 HN SER 8 18.367 17.849 15.830 43 HA SER 8 HA SER 8 20.188 19.773 15.955 44 HB2 SER 8 HB2 SER 8 17.353 19.984 14.905 45 HB3 SER 8 HB1 SER 8 18.596 21.199 14.593 46 HG SER 8 HG SER 8 18.422 19.547 12.965 47 H GLY 9 HN GLY 9 16.846 20.732 16.959 48 HA2 GLY 9 HA2 GLY 9 16.156 21.866 18.803 49 HA3 GLY 9 HA1 GLY 9 17.834 21.958 19.374 50 H PHE 10 HN PHE 10 17.329 23.319 16.181 51 HA PHE 10 HA PHE 10 18.503 25.705 17.150 52 HB2 PHE 10 HB2 PHE 10 18.368 26.440 14.758 53 HB3 PHE 10 HB1 PHE 10 19.246 24.976 15.121 54 HD1 PHE 10 HD1 PHE 10 15.781 26.042 13.997 55 HD2 PHE 10 HD2 PHE 10 18.969 23.158 13.718 56 HE1 PHE 10 HE1 PHE 10 14.582 24.862 12.170 57 HE2 PHE 10 HE2 PHE 10 17.733 21.949 11.957 58 HZ PHE 10 HZ PHE 10 15.543 22.814 11.161 59 H GLU 11 HN GLU 11 15.063 25.159 16.852 60 HA GLU 11 HA GLU 11 14.619 27.797 17.908 61 HB2 GLU 11 HB2 GLU 11 14.841 28.488 15.597 62 HB3 GLU 11 HB1 GLU 11 13.665 27.292 15.072 63 HG2 GLU 11 HG2 GLU 11 11.890 28.446 16.362 64 HG3 GLU 11 HG1 GLU 11 13.080 29.621 16.948 65 H VAL 12 HN VAL 12 12.892 25.133 16.134 66 HA VAL 12 HA VAL 12 11.204 24.651 18.486 67 HB VAL 12 HB VAL 12 10.515 23.780 16.280 68 HG11 VAL 12 HG11 VAL 12 11.562 21.951 15.166 69 HG12 VAL 12 HG12 VAL 12 12.849 23.142 15.429 70 HG13 VAL 12 HG13 VAL 12 12.724 21.720 16.476 71 HG21 VAL 12 HG21 VAL 12 9.872 21.550 17.050 72 HG22 VAL 12 HG22 VAL 12 11.099 21.608 18.331 73 HG23 VAL 12 HG23 VAL 12 9.726 22.735 18.360 74 H ARG 13 HN ARG 13 11.938 23.681 20.291 75 HA ARG 13 HA ARG 13 14.746 23.503 20.811 76 HB2 ARG 13 HB2 ARG 13 12.175 22.921 22.300 77 HB3 ARG 13 HB1 ARG 13 13.687 22.359 22.985 78 HG2 ARG 13 HG2 ARG 13 13.076 24.493 23.916 79 HG3 ARG 13 HG1 ARG 13 14.617 24.574 23.063 80 HD2 ARG 13 HD2 ARG 13 13.543 25.720 21.176 81 HD3 ARG 13 HD1 ARG 13 11.962 25.565 21.958 82 HE ARG 13 HE ARG 13 13.598 26.783 23.839 83 HH11 ARG 13 HH11 ARG 13 12.469 27.705 20.584 84 HH12 ARG 13 HH12 ARG 13 12.533 29.411 20.950 85 HH21 ARG 13 HH21 ARG 13 13.695 28.956 24.245 86 HH22 ARG 13 HH22 ARG 13 13.264 30.124 23.019 87 H HIS 14 HN HIS 14 15.402 21.354 22.190 88 HA HIS 14 HA HIS 14 15.665 19.095 20.488 89 HB2 HIS 14 HB2 HIS 14 15.801 19.509 23.488 90 HB3 HIS 14 HB1 HIS 14 15.861 17.896 22.794 91 HD1 HIS 14 HD1 HIS 14 18.266 17.282 23.363 92 HD2 HIS 14 HD2 HIS 14 17.854 20.894 21.264 93 HE1 HIS 14 HE1 HIS 14 20.603 18.004 22.706 94 H GLN 15 HN GLN 15 14.389 17.405 20.098 95 HA GLN 15 HA GLN 15 11.680 17.209 21.350 96 HB2 GLN 15 HB2 GLN 15 12.625 16.735 18.485 97 HB3 GLN 15 HB1 GLN 15 11.049 16.215 19.098 98 HG2 GLN 15 HG2 GLN 15 10.349 18.472 19.533 99 HG3 GLN 15 HG1 GLN 15 11.956 19.115 19.221 100 HE21 GLN 15 HE21 GLN 15 12.890 18.575 16.968 101 HE22 GLN 15 HE22 GLN 15 11.780 18.772 15.626 102 H LYS 16 HN LYS 16 11.529 15.392 22.515 103 HA LYS 16 HA LYS 16 12.788 12.910 21.604 104 HB2 LYS 16 HB2 LYS 16 14.061 12.504 23.548 105 HB3 LYS 16 HB1 LYS 16 14.581 14.041 22.894 106 HG2 LYS 16 HG2 LYS 16 12.484 14.292 25.010 107 HG3 LYS 16 HG1 LYS 16 13.926 13.444 25.528 108 HD2 LYS 16 HD2 LYS 16 14.226 15.686 26.125 109 HD3 LYS 16 HD1 LYS 16 15.323 15.404 24.772 110 HE2 LYS 16 HE2 LYS 16 13.977 16.659 23.281 111 HE3 LYS 16 HE1 LYS 16 12.550 16.542 24.329 112 HZ1 LYS 16 HZ1 LYS 16 13.533 18.709 24.439 113 HZ2 LYS 16 HZ2 LYS 16 13.636 17.935 25.928 114 HZ3 LYS 16 HZ3 LYS 16 14.998 18.060 24.950 115 HN1 NH2 17 H2 NH2 17 9.424 13.082 23.826 116 HN2 NH2 17 H1 NH2 17 10.189 14.513 23.174 117 H1 ACE 0 H1 ACE 0 29.091 12.648 13.721 118 H2 ACE 0 H2 ACE 0 30.844 12.423 13.874 119 H3 ACE 0 H3 ACE 0 29.723 11.245 14.604 120 H ASP 1 HN ASP 1 28.925 14.648 14.770 121 HA ASP 1 HA ASP 1 29.076 14.680 17.653 122 HB2 ASP 1 HB2 ASP 1 31.485 15.068 16.946 123 HB3 ASP 1 HB1 ASP 1 30.949 16.521 16.104 124 H ALA 2 HN ALA 2 28.362 16.684 18.573 125 HA ALA 2 HA ALA 2 27.232 18.770 16.855 126 HB1 ALA 2 HB1 ALA 2 25.081 18.770 18.046 127 HB2 ALA 2 HB2 ALA 2 25.332 17.227 17.210 128 HB3 ALA 2 HB3 ALA 2 25.565 17.334 18.969 129 H GLU 3 HN GLU 3 29.112 17.866 19.484 130 HA GLU 3 HA GLU 3 28.323 19.572 21.562 131 HB2 GLU 3 HB2 GLU 3 29.776 17.511 21.622 132 HB3 GLU 3 HB1 GLU 3 31.115 18.519 21.052 133 HG2 GLU 3 HG2 GLU 3 30.898 19.939 23.070 134 HG3 GLU 3 HG1 GLU 3 29.455 19.046 23.562 135 H PHE 4 HN PHE 4 30.138 20.361 18.669 136 HA PHE 4 HA PHE 4 31.529 22.674 19.474 137 HB2 PHE 4 HB2 PHE 4 31.348 23.245 17.016 138 HB3 PHE 4 HB1 PHE 4 32.032 21.680 17.407 139 HD1 PHE 4 HD1 PHE 4 28.853 23.331 16.235 140 HD2 PHE 4 HD2 PHE 4 31.139 19.693 16.509 141 HE1 PHE 4 HE1 PHE 4 27.266 22.209 14.701 142 HE2 PHE 4 HE2 PHE 4 29.570 18.579 14.958 143 HZ PHE 4 HZ PHE 4 27.616 19.825 14.060 144 H GLY 5 HN GLY 5 28.113 22.263 19.292 145 HA2 GLY 5 HA2 GLY 5 27.774 25.123 19.955 146 HA3 GLY 5 HA1 GLY 5 26.763 24.421 18.682 147 H HIS 6 HN HIS 6 27.277 21.862 20.761 148 HA HIS 6 HA HIS 6 24.684 22.335 22.111 149 HB2 HIS 6 HB2 HIS 6 24.879 20.253 20.815 150 HB3 HIS 6 HB1 HIS 6 26.283 19.784 21.756 151 HD2 HIS 6 HD2 HIS 6 25.935 19.106 24.335 152 HE1 HIS 6 HE1 HIS 6 21.704 18.906 24.274 153 HE2 HIS 6 HE2 HIS 6 23.787 18.370 25.619 154 H ASP 7 HN ASP 7 24.773 23.244 23.966 155 HA ASP 7 HA ASP 7 26.223 21.758 26.089 156 HB2 ASP 7 HB2 ASP 7 26.069 23.647 27.541 157 HB3 ASP 7 HB1 ASP 7 26.849 24.198 26.063 158 H SER 8 HN SER 8 23.265 22.915 24.612 159 HA SER 8 HA SER 8 21.534 21.099 25.998 160 HB2 SER 8 HB2 SER 8 20.128 22.784 27.109 161 HB3 SER 8 HB1 SER 8 21.744 22.680 27.809 162 HG SER 8 HG SER 8 21.183 24.838 27.539 163 H GLY 9 HN GLY 9 19.616 23.704 25.351 164 HA2 GLY 9 HA2 GLY 9 18.796 24.518 23.239 165 HA3 GLY 9 HA1 GLY 9 19.212 22.965 22.487 166 H PHE 10 HN PHE 10 17.821 22.772 25.691 167 HA PHE 10 HA PHE 10 15.444 21.504 24.504 168 HB2 PHE 10 HB2 PHE 10 15.338 20.428 26.822 169 HB3 PHE 10 HB1 PHE 10 16.585 19.956 25.692 170 HD1 PHE 10 HD1 PHE 10 16.557 22.902 28.070 171 HD2 PHE 10 HD2 PHE 10 18.317 19.116 27.005 172 HE1 PHE 10 HE1 PHE 10 18.330 23.253 29.753 173 HE2 PHE 10 HE2 PHE 10 20.043 19.449 28.751 174 HZ PHE 10 HZ PHE 10 20.080 21.531 30.093 175 H GLU 11 HN GLU 11 16.027 24.460 26.239 176 HA GLU 11 HA GLU 11 13.153 24.879 26.140 177 HB2 GLU 11 HB2 GLU 11 12.648 25.424 28.277 178 HB3 GLU 11 HB1 GLU 11 13.614 23.977 28.485 179 HG2 GLU 11 HG2 GLU 11 14.624 26.831 28.932 180 HG3 GLU 11 HG1 GLU 11 13.979 25.777 30.174 181 H VAL 12 HN VAL 12 16.356 26.249 26.883 182 HA VAL 12 HA VAL 12 15.796 28.565 25.142 183 HB VAL 12 HB VAL 12 17.554 28.591 26.968 184 HG11 VAL 12 HG11 VAL 12 19.707 27.511 26.625 185 HG12 VAL 12 HG12 VAL 12 18.450 26.267 26.679 186 HG13 VAL 12 HG13 VAL 12 19.157 26.754 25.126 187 HG21 VAL 12 HG21 VAL 12 19.207 29.783 25.659 188 HG22 VAL 12 HG22 VAL 12 18.630 29.038 24.161 189 HG23 VAL 12 HG23 VAL 12 17.583 30.156 25.046 190 H ARG 13 HN ARG 13 16.505 28.468 22.865 191 HA ARG 13 HA ARG 13 16.794 25.727 21.765 192 HB2 ARG 13 HB2 ARG 13 16.568 26.831 19.569 193 HB3 ARG 13 HB1 ARG 13 15.200 27.003 20.633 194 HG2 ARG 13 HG2 ARG 13 15.414 29.051 19.544 195 HG3 ARG 13 HG1 ARG 13 15.981 29.349 21.181 196 HD2 ARG 13 HD2 ARG 13 18.303 29.314 20.433 197 HD3 ARG 13 HD1 ARG 13 17.814 28.718 18.841 198 HE ARG 13 HE ARG 13 16.626 31.273 19.624 199 HH11 ARG 13 HH11 ARG 13 19.313 29.718 17.870 200 HH12 ARG 13 HH12 ARG 13 19.648 31.152 16.930 201 HH21 ARG 13 HH21 ARG 13 17.107 33.086 18.383 202 HH22 ARG 13 HH22 ARG 13 18.426 33.053 17.238 203 H HIS 14 HN HIS 14 18.505 25.620 19.867 204 HA HIS 14 HA HIS 14 21.141 26.057 20.945 205 HB2 HIS 14 HB2 HIS 14 19.980 24.988 18.409 206 HB3 HIS 14 HB1 HIS 14 21.579 25.713 18.287 207 HD1 HIS 14 HD1 HIS 14 23.525 24.203 18.898 208 HD2 HIS 14 HD2 HIS 14 19.827 22.956 20.442 209 HE1 HIS 14 HE1 HIS 14 23.918 21.935 19.963 210 H GLN 15 HN GLN 15 22.001 27.954 21.226 211 HA GLN 15 HA GLN 15 20.630 30.269 20.416 212 HB2 GLN 15 HB2 GLN 15 23.344 30.040 21.780 213 HB3 GLN 15 HB1 GLN 15 22.256 31.432 21.796 214 HG2 GLN 15 HG2 GLN 15 20.531 29.831 22.910 215 HG3 GLN 15 HG1 GLN 15 21.870 28.714 23.114 216 HE21 GLN 15 HE21 GLN 15 22.209 28.731 25.316 217 HE22 GLN 15 HE22 GLN 15 22.446 30.182 26.267 218 H LYS 16 HN LYS 16 23.610 28.816 19.110 219 HA LYS 16 HA LYS 16 23.576 30.707 16.892 220 HB2 LYS 16 HB2 LYS 16 24.817 31.878 18.760 221 HB3 LYS 16 HB1 LYS 16 26.032 30.598 18.702 222 HG2 LYS 16 HG2 LYS 16 26.630 31.202 16.409 223 HG3 LYS 16 HG1 LYS 16 25.245 32.302 16.296 224 HD2 LYS 16 HD2 LYS 16 26.251 33.660 18.185 225 HD3 LYS 16 HD1 LYS 16 27.702 32.636 18.073 226 HE2 LYS 16 HE2 LYS 16 27.998 33.322 15.715 227 HE3 LYS 16 HE1 LYS 16 26.506 34.278 15.797 228 HZ1 LYS 16 HZ1 LYS 16 28.446 35.640 16.070 229 HZ2 LYS 16 HZ2 LYS 16 27.518 35.648 17.472 230 HZ3 LYS 16 HZ3 LYS 16 28.935 34.743 17.406 231 HN1 NH2 17 H2 NH2 17 24.982 28.097 15.035 232 HN2 NH2 17 H1 NH2 17 24.035 29.569 15.095 Start of MODEL 4 1 H1 ACE 0 H1 ACE 0 32.790 14.653 23.669 2 H2 ACE 0 H2 ACE 0 33.505 13.078 24.062 3 H3 ACE 0 H3 ACE 0 33.481 13.656 22.377 4 H ASP 1 HN ASP 1 30.594 14.587 23.815 5 HA ASP 1 HA ASP 1 29.039 12.784 22.258 6 HB2 ASP 1 HB2 ASP 1 29.754 11.409 24.400 7 HB3 ASP 1 HB1 ASP 1 28.592 12.416 25.238 8 H ALA 2 HN ALA 2 26.836 13.343 22.187 9 HA ALA 2 HA ALA 2 25.555 15.165 23.986 10 HB1 ALA 2 HB1 ALA 2 25.090 16.969 22.301 11 HB2 ALA 2 HB2 ALA 2 26.775 16.908 22.826 12 HB3 ALA 2 HB3 ALA 2 26.320 16.236 21.245 13 H GLU 3 HN GLU 3 25.541 13.259 20.991 14 HA GLU 3 HA GLU 3 22.826 13.887 20.317 15 HB2 GLU 3 HB2 GLU 3 24.769 11.886 19.145 16 HB3 GLU 3 HB1 GLU 3 23.171 12.258 18.476 17 HG2 GLU 3 HG2 GLU 3 23.855 14.674 18.309 18 HG3 GLU 3 HG1 GLU 3 25.491 14.202 18.777 19 H PHE 4 HN PHE 4 23.679 11.951 22.817 20 HA PHE 4 HA PHE 4 21.619 9.938 22.708 21 HB2 PHE 4 HB2 PHE 4 21.752 10.178 25.221 22 HB3 PHE 4 HB1 PHE 4 23.261 9.784 24.417 23 HD1 PHE 4 HD1 PHE 4 21.361 12.628 25.991 24 HD2 PHE 4 HD2 PHE 4 25.167 11.177 24.606 25 HE1 PHE 4 HE1 PHE 4 22.467 14.608 26.967 26 HE2 PHE 4 HE2 PHE 4 26.290 13.141 25.631 27 HZ PHE 4 HZ PHE 4 24.938 14.870 26.790 28 H GLY 5 HN GLY 5 21.659 13.435 23.202 29 HA2 GLY 5 HA2 GLY 5 18.689 13.488 23.477 30 HA3 GLY 5 HA1 GLY 5 19.787 14.600 24.316 31 H HIS 6 HN HIS 6 21.552 14.647 21.739 32 HA HIS 6 HA HIS 6 20.118 16.939 20.604 33 HB2 HIS 6 HB2 HIS 6 22.452 17.189 21.260 34 HB3 HIS 6 HB1 HIS 6 22.945 15.952 20.120 35 HD2 HIS 6 HD2 HIS 6 22.554 16.527 17.418 36 HE1 HIS 6 HE1 HIS 6 22.650 20.730 17.987 37 HE2 HIS 6 HE2 HIS 6 22.805 18.853 16.280 38 H ASP 7 HN ASP 7 18.523 16.291 19.383 39 HA ASP 7 HA ASP 7 18.962 14.780 16.898 40 HB2 ASP 7 HB2 ASP 7 16.672 15.593 16.359 41 HB3 ASP 7 HB1 ASP 7 16.739 14.657 17.836 42 H SER 8 HN SER 8 17.980 18.121 17.738 43 HA SER 8 HA SER 8 20.333 19.284 16.663 44 HB2 SER 8 HB2 SER 8 19.236 18.986 14.506 45 HB3 SER 8 HB1 SER 8 17.790 19.820 15.101 46 HG SER 8 HG SER 8 19.196 21.214 13.992 47 H GLY 9 HN GLY 9 17.105 20.719 16.670 48 HA2 GLY 9 HA2 GLY 9 15.902 21.698 18.339 49 HA3 GLY 9 HA1 GLY 9 17.276 21.600 19.460 50 H PHE 10 HN PHE 10 17.044 23.140 16.181 51 HA PHE 10 HA PHE 10 18.503 25.429 17.177 52 HB2 PHE 10 HB2 PHE 10 18.317 26.157 14.742 53 HB3 PHE 10 HB1 PHE 10 19.222 24.716 15.146 54 HD1 PHE 10 HD1 PHE 10 15.598 25.487 14.253 55 HD2 PHE 10 HD2 PHE 10 19.083 23.060 13.561 56 HE1 PHE 10 HE1 PHE 10 14.320 24.097 12.670 57 HE2 PHE 10 HE2 PHE 10 17.773 21.608 12.048 58 HZ PHE 10 HZ PHE 10 15.385 22.123 11.586 59 H GLU 11 HN GLU 11 15.066 24.907 16.857 60 HA GLU 11 HA GLU 11 14.527 27.720 17.504 61 HB2 GLU 11 HB2 GLU 11 14.669 27.724 15.038 62 HB3 GLU 11 HB1 GLU 11 13.410 26.475 14.968 63 HG2 GLU 11 HG2 GLU 11 11.850 28.050 16.151 64 HG3 GLU 11 HG1 GLU 11 13.117 29.281 16.146 65 H VAL 12 HN VAL 12 13.006 24.643 16.425 66 HA VAL 12 HA VAL 12 11.322 24.455 18.818 67 HB VAL 12 HB VAL 12 10.876 23.166 16.698 68 HG11 VAL 12 HG11 VAL 12 12.165 21.211 16.098 69 HG12 VAL 12 HG12 VAL 12 13.246 22.614 16.095 70 HG13 VAL 12 HG13 VAL 12 13.289 21.459 17.440 71 HG21 VAL 12 HG21 VAL 12 10.311 21.054 17.790 72 HG22 VAL 12 HG22 VAL 12 11.364 21.450 19.160 73 HG23 VAL 12 HG23 VAL 12 9.926 22.435 18.828 74 H ARG 13 HN ARG 13 12.132 23.467 20.798 75 HA ARG 13 HA ARG 13 15.032 23.390 21.115 76 HB2 ARG 13 HB2 ARG 13 14.542 22.634 23.407 77 HB3 ARG 13 HB1 ARG 13 13.780 24.141 22.952 78 HG2 ARG 13 HG2 ARG 13 12.257 22.938 24.284 79 HG3 ARG 13 HG1 ARG 13 11.598 22.986 22.654 80 HD2 ARG 13 HD2 ARG 13 12.171 20.650 22.299 81 HD3 ARG 13 HD1 ARG 13 13.108 20.612 23.814 82 HE ARG 13 HE ARG 13 10.499 21.443 24.445 83 HH11 ARG 13 HH11 ARG 13 12.042 18.444 23.291 84 HH12 ARG 13 HH12 ARG 13 10.882 17.419 24.100 85 HH21 ARG 13 HH21 ARG 13 9.041 20.065 25.480 86 HH22 ARG 13 HH22 ARG 13 9.195 18.332 25.316 87 H HIS 14 HN HIS 14 15.892 21.250 22.301 88 HA HIS 14 HA HIS 14 16.188 19.160 20.472 89 HB2 HIS 14 HB2 HIS 14 16.220 19.260 23.511 90 HB3 HIS 14 HB1 HIS 14 16.446 17.755 22.645 91 HD1 HIS 14 HD1 HIS 14 18.792 17.522 23.763 92 HD2 HIS 14 HD2 HIS 14 18.313 20.660 21.020 93 HE1 HIS 14 HE1 HIS 14 21.123 18.169 23.002 94 H GLN 15 HN GLN 15 14.609 17.907 19.559 95 HA GLN 15 HA GLN 15 12.012 17.518 20.842 96 HB2 GLN 15 HB2 GLN 15 13.214 16.444 18.261 97 HB3 GLN 15 HB1 GLN 15 11.534 16.276 18.769 98 HG2 GLN 15 HG2 GLN 15 11.152 18.667 18.665 99 HG3 GLN 15 HG1 GLN 15 12.861 18.981 18.332 100 HE21 GLN 15 HE21 GLN 15 13.730 17.580 16.357 101 HE22 GLN 15 HE22 GLN 15 12.729 17.696 14.924 102 H LYS 16 HN LYS 16 15.035 15.762 20.509 103 HA LYS 16 HA LYS 16 13.891 13.338 21.826 104 HB2 LYS 16 HB2 LYS 16 16.038 13.729 19.719 105 HB3 LYS 16 HB1 LYS 16 15.988 12.270 20.700 106 HG2 LYS 16 HG2 LYS 16 13.751 11.724 19.995 107 HG3 LYS 16 HG1 LYS 16 13.577 13.255 19.124 108 HD2 LYS 16 HD2 LYS 16 15.086 12.629 17.429 109 HD3 LYS 16 HD1 LYS 16 15.770 11.304 18.378 110 HE2 LYS 16 HE2 LYS 16 14.276 10.568 16.512 111 HE3 LYS 16 HE1 LYS 16 13.809 9.952 18.108 112 HZ1 LYS 16 HZ1 LYS 16 11.924 10.702 16.876 113 HZ2 LYS 16 HZ2 LYS 16 12.150 11.666 18.236 114 HZ3 LYS 16 HZ3 LYS 16 12.584 12.241 16.716 115 HN1 NH2 17 H2 NH2 17 16.836 13.103 23.985 116 HN2 NH2 17 H1 NH2 17 15.980 12.099 22.836 117 H1 ACE 0 H1 ACE 0 29.284 11.412 15.168 118 H2 ACE 0 H2 ACE 0 30.147 10.294 16.246 119 H3 ACE 0 H3 ACE 0 28.372 10.195 16.084 120 H ASP 1 HN ASP 1 28.453 13.314 16.023 121 HA ASP 1 HA ASP 1 28.018 13.722 18.823 122 HB2 ASP 1 HB2 ASP 1 30.728 13.747 18.110 123 HB3 ASP 1 HB1 ASP 1 30.309 15.437 18.023 124 H ALA 2 HN ALA 2 28.085 16.128 19.332 125 HA ALA 2 HA ALA 2 27.415 18.001 17.201 126 HB1 ALA 2 HB1 ALA 2 25.289 18.650 18.252 127 HB2 ALA 2 HB2 ALA 2 25.241 16.969 17.672 128 HB3 ALA 2 HB3 ALA 2 25.429 17.309 19.407 129 H GLU 3 HN GLU 3 28.437 17.186 20.440 130 HA GLU 3 HA GLU 3 28.219 19.547 21.866 131 HB2 GLU 3 HB2 GLU 3 29.107 17.021 22.330 132 HB3 GLU 3 HB1 GLU 3 30.638 17.877 22.355 133 HG2 GLU 3 HG2 GLU 3 28.163 18.540 24.026 134 HG3 GLU 3 HG1 GLU 3 29.544 17.605 24.585 135 H PHE 4 HN PHE 4 30.390 18.938 19.215 136 HA PHE 4 HA PHE 4 32.481 20.735 19.727 137 HB2 PHE 4 HB2 PHE 4 32.525 20.832 17.140 138 HB3 PHE 4 HB1 PHE 4 32.848 19.322 17.969 139 HD1 PHE 4 HD1 PHE 4 29.958 21.169 16.346 140 HD2 PHE 4 HD2 PHE 4 31.877 17.385 17.132 141 HE1 PHE 4 HE1 PHE 4 28.304 20.021 14.907 142 HE2 PHE 4 HE2 PHE 4 30.234 16.256 15.676 143 HZ PHE 4 HZ PHE 4 28.443 17.563 14.559 144 H GLY 5 HN GLY 5 29.150 21.423 18.812 145 HA2 GLY 5 HA2 GLY 5 29.749 24.350 18.941 146 HA3 GLY 5 HA1 GLY 5 28.666 23.655 17.717 147 H HIS 6 HN HIS 6 27.843 21.634 20.039 148 HA HIS 6 HA HIS 6 25.378 23.016 20.463 149 HB2 HIS 6 HB2 HIS 6 25.058 20.758 20.196 150 HB3 HIS 6 HB1 HIS 6 26.510 20.331 21.053 151 HD2 HIS 6 HD2 HIS 6 26.481 20.241 23.748 152 HE1 HIS 6 HE1 HIS 6 22.301 19.608 23.988 153 HE2 HIS 6 HE2 HIS 6 24.494 19.463 25.250 154 H ASP 7 HN ASP 7 24.859 24.422 21.898 155 HA ASP 7 HA ASP 7 26.391 24.929 24.320 156 HB2 ASP 7 HB2 ASP 7 24.617 26.664 24.674 157 HB3 ASP 7 HB1 ASP 7 25.553 26.799 23.189 158 H SER 8 HN SER 8 22.907 24.388 23.893 159 HA SER 8 HA SER 8 22.812 21.812 25.079 160 HB2 SER 8 HB2 SER 8 21.999 24.134 26.813 161 HB3 SER 8 HB1 SER 8 21.051 22.635 26.829 162 HG SER 8 HG SER 8 22.878 22.804 28.344 163 H GLY 9 HN GLY 9 20.398 24.466 25.211 164 HA2 GLY 9 HA2 GLY 9 18.675 25.003 23.862 165 HA3 GLY 9 HA1 GLY 9 19.348 23.959 22.587 166 H PHE 10 HN PHE 10 18.371 23.002 25.876 167 HA PHE 10 HA PHE 10 16.636 20.932 24.728 168 HB2 PHE 10 HB2 PHE 10 16.874 19.922 27.052 169 HB3 PHE 10 HB1 PHE 10 18.221 19.902 25.937 170 HD1 PHE 10 HD1 PHE 10 17.859 23.133 27.656 171 HD2 PHE 10 HD2 PHE 10 19.513 19.170 27.931 172 HE1 PHE 10 HE1 PHE 10 19.491 23.950 29.275 173 HE2 PHE 10 HE2 PHE 10 21.126 19.983 29.629 174 HZ PHE 10 HZ PHE 10 21.134 22.382 30.294 175 H GLU 11 HN GLU 11 16.286 23.719 26.951 176 HA GLU 11 HA GLU 11 13.425 22.980 27.293 177 HB2 GLU 11 HB2 GLU 11 13.338 24.033 29.281 178 HB3 GLU 11 HB1 GLU 11 14.895 23.247 29.352 179 HG2 GLU 11 HG2 GLU 11 14.422 26.231 28.876 180 HG3 GLU 11 HG1 GLU 11 14.761 25.475 30.409 181 H VAL 12 HN VAL 12 15.505 25.842 26.809 182 HA VAL 12 HA VAL 12 13.620 26.978 24.823 183 HB VAL 12 HB VAL 12 14.628 28.516 26.498 184 HG11 VAL 12 HG11 VAL 12 17.024 29.173 26.306 185 HG12 VAL 12 HG12 VAL 12 16.808 27.552 26.948 186 HG13 VAL 12 HG13 VAL 12 17.318 27.776 25.264 187 HG21 VAL 12 HG21 VAL 12 15.324 30.243 24.986 188 HG22 VAL 12 HG22 VAL 12 15.687 29.077 23.710 189 HG23 VAL 12 HG23 VAL 12 14.004 29.322 24.237 190 H ARG 13 HN ARG 13 14.641 27.343 22.624 191 HA ARG 13 HA ARG 13 16.106 25.084 21.642 192 HB2 ARG 13 HB2 ARG 13 16.180 26.285 19.551 193 HB3 ARG 13 HB1 ARG 13 14.572 26.325 20.233 194 HG2 ARG 13 HG2 ARG 13 16.475 28.670 20.666 195 HG3 ARG 13 HG1 ARG 13 15.652 28.462 19.134 196 HD2 ARG 13 HD2 ARG 13 13.454 28.337 20.466 197 HD3 ARG 13 HD1 ARG 13 14.387 28.939 21.843 198 HE ARG 13 HE ARG 13 14.909 30.606 19.618 199 HH11 ARG 13 HH11 ARG 13 12.174 29.825 21.767 200 HH12 ARG 13 HH12 ARG 13 11.397 31.369 21.504 201 HH21 ARG 13 HH21 ARG 13 13.820 32.593 19.291 202 HH22 ARG 13 HH22 ARG 13 12.331 32.918 20.147 203 H HIS 14 HN HIS 14 18.162 25.499 20.229 204 HA HIS 14 HA HIS 14 20.424 26.013 21.794 205 HB2 HIS 14 HB2 HIS 14 19.844 25.866 18.842 206 HB3 HIS 14 HB1 HIS 14 21.373 26.550 19.350 207 HD1 HIS 14 HD1 HIS 14 23.172 24.839 19.070 208 HD2 HIS 14 HD2 HIS 14 19.581 23.247 20.562 209 HE1 HIS 14 HE1 HIS 14 23.584 22.361 19.477 210 H GLN 15 HN GLN 15 21.695 27.761 22.206 211 HA GLN 15 HA GLN 15 20.417 30.417 21.752 212 HB2 GLN 15 HB2 GLN 15 22.006 29.217 24.069 213 HB3 GLN 15 HB1 GLN 15 21.581 30.926 23.965 214 HG2 GLN 15 HG2 GLN 15 19.623 28.612 24.149 215 HG3 GLN 15 HG1 GLN 15 20.023 29.759 25.418 216 HE21 GLN 15 HE21 GLN 15 18.206 29.284 22.436 217 HE22 GLN 15 HE22 GLN 15 17.355 30.814 22.466 218 H LYS 16 HN LYS 16 23.488 28.713 21.376 219 HA LYS 16 HA LYS 16 24.888 31.339 21.085 220 HB2 LYS 16 HB2 LYS 16 25.980 28.650 21.976 221 HB3 LYS 16 HB1 LYS 16 26.877 30.166 21.870 222 HG2 LYS 16 HG2 LYS 16 25.464 31.176 23.632 223 HG3 LYS 16 HG1 LYS 16 24.471 29.717 23.703 224 HD2 LYS 16 HD2 LYS 16 25.942 29.647 25.562 225 HD3 LYS 16 HD1 LYS 16 26.437 28.397 24.425 226 HE2 LYS 16 HE2 LYS 16 28.189 30.054 23.557 227 HE3 LYS 16 HE1 LYS 16 27.789 31.049 24.973 228 HZ1 LYS 16 HZ1 LYS 16 29.641 29.585 25.389 229 HZ2 LYS 16 HZ2 LYS 16 28.336 29.177 26.369 230 HZ3 LYS 16 HZ3 LYS 16 28.703 28.238 25.023 231 HN1 NH2 17 H2 NH2 17 26.569 30.481 18.086 232 HN2 NH2 17 H1 NH2 17 26.574 31.507 19.506 Start of MODEL 5 1 H1 ACE 0 H1 ACE 0 33.349 16.336 23.052 2 H2 ACE 0 H2 ACE 0 33.312 15.631 24.675 3 H3 ACE 0 H3 ACE 0 34.014 14.707 23.319 4 H ASP 1 HN ASP 1 31.907 15.670 21.478 5 HA ASP 1 HA ASP 1 29.972 15.046 20.567 6 HB2 ASP 1 HB2 ASP 1 30.279 12.584 22.319 7 HB3 ASP 1 HB1 ASP 1 29.153 12.749 20.978 8 H ALA 2 HN ALA 2 27.602 14.319 21.012 9 HA ALA 2 HA ALA 2 26.528 15.167 23.575 10 HB1 ALA 2 HB1 ALA 2 25.311 17.127 22.629 11 HB2 ALA 2 HB2 ALA 2 27.065 17.372 22.684 12 HB3 ALA 2 HB3 ALA 2 26.269 16.985 21.143 13 H GLU 3 HN GLU 3 26.090 13.776 20.420 14 HA GLU 3 HA GLU 3 23.322 14.069 20.133 15 HB2 GLU 3 HB2 GLU 3 25.057 11.889 18.937 16 HB3 GLU 3 HB1 GLU 3 23.470 12.425 18.383 17 HG2 GLU 3 HG2 GLU 3 24.681 13.680 16.943 18 HG3 GLU 3 HG1 GLU 3 24.741 14.803 18.296 19 H PHE 4 HN PHE 4 24.989 11.884 22.219 20 HA PHE 4 HA PHE 4 23.043 9.855 22.635 21 HB2 PHE 4 HB2 PHE 4 24.176 9.747 24.890 22 HB3 PHE 4 HB1 PHE 4 25.206 9.558 23.485 23 HD1 PHE 4 HD1 PHE 4 24.155 12.052 26.093 24 HD2 PHE 4 HD2 PHE 4 27.095 10.966 23.125 25 HE1 PHE 4 HE1 PHE 4 25.663 13.840 26.919 26 HE2 PHE 4 HE2 PHE 4 28.600 12.739 23.977 27 HZ PHE 4 HZ PHE 4 27.887 14.186 25.860 28 H GLY 5 HN GLY 5 22.999 13.245 23.404 29 HA2 GLY 5 HA2 GLY 5 20.349 12.991 24.711 30 HA3 GLY 5 HA1 GLY 5 21.616 14.021 25.410 31 H HIS 6 HN HIS 6 21.579 13.846 21.917 32 HA HIS 6 HA HIS 6 20.069 16.381 21.671 33 HB2 HIS 6 HB2 HIS 6 22.222 17.260 21.875 34 HB3 HIS 6 HB1 HIS 6 22.979 15.943 21.022 35 HD2 HIS 6 HD2 HIS 6 22.761 15.797 18.333 36 HE1 HIS 6 HE1 HIS 6 21.719 19.851 17.748 37 HE2 HIS 6 HE2 HIS 6 22.505 17.730 16.610 38 H ASP 7 HN ASP 7 18.901 16.582 19.999 39 HA ASP 7 HA ASP 7 19.199 14.838 17.598 40 HB2 ASP 7 HB2 ASP 7 16.759 14.958 17.420 41 HB3 ASP 7 HB1 ASP 7 17.222 14.168 18.883 42 H SER 8 HN SER 8 18.616 18.056 18.964 43 HA SER 8 HA SER 8 18.680 19.462 16.416 44 HB2 SER 8 HB2 SER 8 16.461 18.269 16.448 45 HB3 SER 8 HB1 SER 8 16.037 19.174 17.907 46 HG SER 8 HG SER 8 15.249 20.116 15.980 47 H GLY 9 HN GLY 9 16.773 21.502 17.788 48 HA2 GLY 9 HA2 GLY 9 16.933 22.968 19.664 49 HA3 GLY 9 HA1 GLY 9 18.639 22.555 19.874 50 H PHE 10 HN PHE 10 17.693 23.051 16.542 51 HA PHE 10 HA PHE 10 19.545 25.310 16.567 52 HB2 PHE 10 HB2 PHE 10 19.481 24.895 14.079 53 HB3 PHE 10 HB1 PHE 10 20.178 23.680 15.137 54 HD1 PHE 10 HD1 PHE 10 16.960 24.503 13.404 55 HD2 PHE 10 HD2 PHE 10 19.570 21.420 14.894 56 HE1 PHE 10 HE1 PHE 10 15.543 22.784 12.320 57 HE2 PHE 10 HE2 PHE 10 18.191 19.706 13.758 58 HZ PHE 10 HZ PHE 10 16.173 20.384 12.473 59 H GLU 11 HN GLU 11 16.072 24.989 16.034 60 HA GLU 11 HA GLU 11 15.939 27.757 16.557 61 HB2 GLU 11 HB2 GLU 11 14.877 28.756 14.821 62 HB3 GLU 11 HB1 GLU 11 16.149 27.860 14.020 63 HG2 GLU 11 HG2 GLU 11 13.208 27.046 14.123 64 HG3 GLU 11 HG1 GLU 11 13.986 27.927 12.825 65 H VAL 12 HN VAL 12 14.084 24.954 15.346 66 HA VAL 12 HA VAL 12 12.153 24.957 17.508 67 HB VAL 12 HB VAL 12 12.047 23.592 15.356 68 HG11 VAL 12 HG11 VAL 12 13.234 21.504 15.148 69 HG12 VAL 12 HG12 VAL 12 14.423 22.809 15.310 70 HG13 VAL 12 HG13 VAL 12 14.056 21.753 16.692 71 HG21 VAL 12 HG21 VAL 12 11.120 21.570 16.429 72 HG22 VAL 12 HG22 VAL 12 11.806 22.086 17.983 73 HG23 VAL 12 HG23 VAL 12 10.562 23.068 17.179 74 H ARG 13 HN ARG 13 12.534 24.120 19.604 75 HA ARG 13 HA ARG 13 15.288 23.755 20.482 76 HB2 ARG 13 HB2 ARG 13 14.220 23.253 22.678 77 HB3 ARG 13 HB1 ARG 13 13.961 24.839 22.002 78 HG2 ARG 13 HG2 ARG 13 11.968 24.013 23.075 79 HG3 ARG 13 HG1 ARG 13 11.675 24.275 21.355 80 HD2 ARG 13 HD2 ARG 13 11.809 21.883 20.911 81 HD3 ARG 13 HD1 ARG 13 12.358 21.578 22.570 82 HE ARG 13 HE ARG 13 9.630 22.125 21.647 83 HH11 ARG 13 HH11 ARG 13 11.782 21.926 24.487 84 HH12 ARG 13 HH12 ARG 13 10.454 21.696 25.599 85 HH21 ARG 13 HH21 ARG 13 7.963 21.869 23.123 86 HH22 ARG 13 HH22 ARG 13 8.302 21.662 24.833 87 H HIS 14 HN HIS 14 15.457 21.581 22.036 88 HA HIS 14 HA HIS 14 15.748 19.315 20.353 89 HB2 HIS 14 HB2 HIS 14 15.547 19.680 23.362 90 HB3 HIS 14 HB1 HIS 14 15.627 18.082 22.645 91 HD1 HIS 14 HD1 HIS 14 17.955 17.584 23.792 92 HD2 HIS 14 HD2 HIS 14 17.875 20.800 21.102 93 HE1 HIS 14 HE1 HIS 14 20.374 18.153 23.272 94 H GLN 15 HN GLN 15 14.264 18.022 19.491 95 HA GLN 15 HA GLN 15 11.476 18.141 20.360 96 HB2 GLN 15 HB2 GLN 15 12.763 16.452 18.179 97 HB3 GLN 15 HB1 GLN 15 11.043 16.754 18.447 98 HG2 GLN 15 HG2 GLN 15 11.510 19.237 18.111 99 HG3 GLN 15 HG1 GLN 15 13.145 18.803 17.605 100 HE21 GLN 15 HE21 GLN 15 9.946 19.306 16.533 101 HE22 GLN 15 HE22 GLN 15 10.114 18.597 14.939 102 H LYS 16 HN LYS 16 14.304 16.111 20.928 103 HA LYS 16 HA LYS 16 12.848 13.871 22.087 104 HB2 LYS 16 HB2 LYS 16 15.749 14.778 22.282 105 HB3 LYS 16 HB1 LYS 16 15.092 13.369 23.111 106 HG2 LYS 16 HG2 LYS 16 14.360 12.451 20.881 107 HG3 LYS 16 HG1 LYS 16 15.266 13.747 20.107 108 HD2 LYS 16 HD2 LYS 16 16.345 11.550 21.931 109 HD3 LYS 16 HD1 LYS 16 16.591 11.697 20.190 110 HE2 LYS 16 HE2 LYS 16 17.921 13.770 20.568 111 HE3 LYS 16 HE1 LYS 16 17.701 13.592 22.309 112 HZ1 LYS 16 HZ1 LYS 16 19.791 12.709 21.576 113 HZ2 LYS 16 HZ2 LYS 16 18.820 11.468 22.165 114 HZ3 LYS 16 HZ3 LYS 16 19.025 11.660 20.507 115 HN1 NH2 17 H2 NH2 17 11.873 15.400 25.090 116 HN2 NH2 17 H1 NH2 17 11.404 14.560 23.626 117 H1 ACE 0 H1 ACE 0 29.952 12.131 14.237 118 H2 ACE 0 H2 ACE 0 30.765 13.026 12.940 119 H3 ACE 0 H3 ACE 0 31.705 12.409 14.318 120 H ASP 1 HN ASP 1 29.614 13.123 16.229 121 HA ASP 1 HA ASP 1 29.583 14.574 17.893 122 HB2 ASP 1 HB2 ASP 1 31.962 15.208 16.815 123 HB3 ASP 1 HB1 ASP 1 31.145 16.742 16.536 124 H ALA 2 HN ALA 2 28.883 16.882 18.456 125 HA ALA 2 HA ALA 2 27.226 18.321 16.542 126 HB1 ALA 2 HB1 ALA 2 25.157 18.076 17.920 127 HB2 ALA 2 HB2 ALA 2 25.653 16.575 17.118 128 HB3 ALA 2 HB3 ALA 2 25.966 16.806 18.857 129 H GLU 3 HN GLU 3 28.977 18.042 19.496 130 HA GLU 3 HA GLU 3 27.787 20.022 21.084 131 HB2 GLU 3 HB2 GLU 3 29.342 17.991 21.558 132 HB3 GLU 3 HB1 GLU 3 30.656 19.130 21.359 133 HG2 GLU 3 HG2 GLU 3 28.309 19.493 23.284 134 HG3 GLU 3 HG1 GLU 3 29.788 18.662 23.717 135 H PHE 4 HN PHE 4 29.808 20.475 18.329 136 HA PHE 4 HA PHE 4 30.928 23.044 18.898 137 HB2 PHE 4 HB2 PHE 4 30.956 23.222 16.404 138 HB3 PHE 4 HB1 PHE 4 31.706 21.766 17.038 139 HD1 PHE 4 HD1 PHE 4 28.737 23.087 15.210 140 HD2 PHE 4 HD2 PHE 4 30.800 19.559 16.572 141 HE1 PHE 4 HE1 PHE 4 27.309 21.678 13.753 142 HE2 PHE 4 HE2 PHE 4 29.416 18.167 15.071 143 HZ PHE 4 HZ PHE 4 27.622 19.210 13.708 144 H GLY 5 HN GLY 5 27.678 21.995 17.946 145 HA2 GLY 5 HA2 GLY 5 26.686 24.816 17.877 146 HA3 GLY 5 HA1 GLY 5 25.924 23.400 17.104 147 H HIS 6 HN HIS 6 26.449 21.646 19.453 148 HA HIS 6 HA HIS 6 24.078 22.372 21.009 149 HB2 HIS 6 HB2 HIS 6 24.164 20.113 20.215 150 HB3 HIS 6 HB1 HIS 6 25.766 19.855 20.865 151 HD2 HIS 6 HD2 HIS 6 26.022 19.667 23.602 152 HE1 HIS 6 HE1 HIS 6 21.902 19.077 24.381 153 HE2 HIS 6 HE2 HIS 6 24.242 18.969 25.371 154 H ASP 7 HN ASP 7 24.349 23.759 22.499 155 HA ASP 7 HA ASP 7 26.512 23.519 24.530 156 HB2 ASP 7 HB2 ASP 7 25.871 25.820 25.109 157 HB3 ASP 7 HB1 ASP 7 26.297 25.711 23.400 158 H SER 8 HN SER 8 23.108 23.245 23.832 159 HA SER 8 HA SER 8 22.283 21.886 26.176 160 HB2 SER 8 HB2 SER 8 20.914 23.555 27.242 161 HB3 SER 8 HB1 SER 8 22.569 24.166 27.179 162 HG SER 8 HG SER 8 21.116 25.760 26.584 163 H GLY 9 HN GLY 9 19.516 23.282 25.744 164 HA2 GLY 9 HA2 GLY 9 18.564 23.951 23.625 165 HA3 GLY 9 HA1 GLY 9 18.999 22.403 22.926 166 H PHE 10 HN PHE 10 17.835 22.091 26.167 167 HA PHE 10 HA PHE 10 15.755 20.402 25.443 168 HB2 PHE 10 HB2 PHE 10 15.029 20.890 27.923 169 HB3 PHE 10 HB1 PHE 10 16.465 19.979 27.515 170 HD1 PHE 10 HD2 PHE 10 18.711 20.840 27.858 171 HD2 PHE 10 HD1 PHE 10 15.270 23.198 28.932 172 HE1 PHE 10 HE2 PHE 10 20.154 22.317 29.209 173 HE2 PHE 10 HE1 PHE 10 16.746 24.723 30.232 174 HZ PHE 10 HZ PHE 10 19.170 24.282 30.387 175 H GLU 11 HN GLU 11 15.130 23.607 27.005 176 HA GLU 11 HA GLU 11 12.541 23.770 25.512 177 HB2 GLU 11 HB2 GLU 11 12.328 23.416 27.977 178 HB3 GLU 11 HB1 GLU 11 13.267 24.894 28.239 179 HG2 GLU 11 HG2 GLU 11 11.490 26.146 26.906 180 HG3 GLU 11 HG1 GLU 11 10.535 24.661 26.915 181 H VAL 12 HN VAL 12 14.878 25.922 27.276 182 HA VAL 12 HA VAL 12 15.034 27.866 25.138 183 HB VAL 12 HB VAL 12 15.853 28.291 27.473 184 HG11 VAL 12 HG11 VAL 12 18.028 27.521 28.214 185 HG12 VAL 12 HG12 VAL 12 17.021 26.101 27.878 186 HG13 VAL 12 HG13 VAL 12 18.285 26.600 26.729 187 HG21 VAL 12 HG21 VAL 12 17.841 29.559 26.747 188 HG22 VAL 12 HG22 VAL 12 17.893 28.632 25.232 189 HG23 VAL 12 HG23 VAL 12 16.519 29.703 25.577 190 H ARG 13 HN ARG 13 16.060 27.618 23.232 191 HA ARG 13 HA ARG 13 16.961 24.963 22.470 192 HB2 ARG 13 HB2 ARG 13 16.865 25.824 20.250 193 HB3 ARG 13 HB1 ARG 13 15.453 26.366 21.129 194 HG2 ARG 13 HG2 ARG 13 16.544 28.595 21.506 195 HG3 ARG 13 HG1 ARG 13 17.921 28.049 20.523 196 HD2 ARG 13 HD2 ARG 13 16.356 27.591 18.645 197 HD3 ARG 13 HD1 ARG 13 15.030 28.271 19.625 198 HE ARG 13 HE ARG 13 17.336 30.012 19.445 199 HH11 ARG 13 HH11 ARG 13 14.357 29.106 17.696 200 HH12 ARG 13 HH12 ARG 13 14.266 30.647 16.878 201 HH21 ARG 13 HH21 ARG 13 17.199 31.920 18.384 202 HH22 ARG 13 HH22 ARG 13 15.898 32.257 17.272 203 H HIS 14 HN HIS 14 18.987 25.786 20.514 204 HA HIS 14 HA HIS 14 21.348 25.794 22.168 205 HB2 HIS 14 HB2 HIS 14 20.958 26.197 19.175 206 HB3 HIS 14 HB1 HIS 14 22.521 26.154 19.973 207 HD1 HIS 14 HD1 HIS 14 22.478 24.000 18.010 208 HD2 HIS 14 HD2 HIS 14 20.780 23.573 21.819 209 HE1 HIS 14 HE1 HIS 14 22.519 21.526 18.542 210 H GLN 15 HN GLN 15 22.254 27.430 23.110 211 HA GLN 15 HA GLN 15 21.395 30.194 22.534 212 HB2 GLN 15 HB2 GLN 15 22.927 28.990 24.873 213 HB3 GLN 15 HB1 GLN 15 22.404 30.667 24.717 214 HG2 GLN 15 HG2 GLN 15 20.052 30.008 24.742 215 HG3 GLN 15 HG1 GLN 15 20.482 28.306 24.713 216 HE21 GLN 15 HE21 GLN 15 21.406 27.282 26.534 217 HE22 GLN 15 HE22 GLN 15 21.203 27.962 28.140 218 H LYS 16 HN LYS 16 22.802 31.765 21.928 219 HA LYS 16 HA LYS 16 25.466 30.871 20.900 220 HB2 LYS 16 HB2 LYS 16 23.092 32.116 19.472 221 HB3 LYS 16 HB1 LYS 16 24.696 31.937 18.740 222 HG2 LYS 16 HG2 LYS 16 24.511 29.509 18.786 223 HG3 LYS 16 HG1 LYS 16 23.019 29.588 19.734 224 HD2 LYS 16 HD2 LYS 16 21.945 30.868 17.844 225 HD3 LYS 16 HD1 LYS 16 23.374 30.494 16.858 226 HE2 LYS 16 HE2 LYS 16 22.968 28.080 17.190 227 HE3 LYS 16 HE1 LYS 16 21.598 28.444 18.259 228 HZ1 LYS 16 HZ1 LYS 16 20.873 27.896 16.054 229 HZ2 LYS 16 HZ2 LYS 16 20.485 29.490 16.425 230 HZ3 LYS 16 HZ3 LYS 16 21.777 29.155 15.401 231 HN1 NH2 17 H2 NH2 17 26.704 34.057 21.728 232 HN2 NH2 17 H1 NH2 17 26.982 32.342 21.514 Start of MODEL 6 1 H1 ACE 0 H1 ACE 0 30.013 12.243 19.633 2 H2 ACE 0 H2 ACE 0 31.554 11.646 20.282 3 H3 ACE 0 H3 ACE 0 30.126 10.578 20.225 4 H ASP 1 HN ASP 1 28.927 13.555 21.004 5 HA ASP 1 HA ASP 1 28.472 12.795 23.742 6 HB2 ASP 1 HB2 ASP 1 30.675 13.893 23.946 7 HB3 ASP 1 HB1 ASP 1 30.003 15.368 23.237 8 H ALA 2 HN ALA 2 26.773 13.723 24.627 9 HA ALA 2 HA ALA 2 24.936 14.856 25.050 10 HB1 ALA 2 HB1 ALA 2 24.385 16.961 24.103 11 HB2 ALA 2 HB2 ALA 2 26.145 16.921 24.304 12 HB3 ALA 2 HB3 ALA 2 25.421 16.710 22.693 13 H GLU 3 HN GLU 3 25.353 13.266 21.998 14 HA GLU 3 HA GLU 3 22.872 13.883 20.830 15 HB2 GLU 3 HB2 GLU 3 24.324 11.291 20.296 16 HB3 GLU 3 HB1 GLU 3 23.216 12.178 19.270 17 HG2 GLU 3 HG2 GLU 3 25.168 12.746 18.265 18 HG3 GLU 3 HG1 GLU 3 24.981 14.111 19.358 19 H PHE 4 HN PHE 4 23.392 11.874 23.572 20 HA PHE 4 HA PHE 4 21.231 10.057 23.368 21 HB2 PHE 4 HB2 PHE 4 21.265 10.186 25.889 22 HB3 PHE 4 HB1 PHE 4 22.765 9.742 25.107 23 HD1 PHE 4 HD1 PHE 4 21.030 12.735 26.642 24 HD2 PHE 4 HD2 PHE 4 24.756 10.785 25.706 25 HE1 PHE 4 HE1 PHE 4 22.265 14.474 27.903 26 HE2 PHE 4 HE2 PHE 4 25.988 12.534 26.956 27 HZ PHE 4 HZ PHE 4 24.744 14.376 28.062 28 H GLY 5 HN GLY 5 21.248 13.535 23.883 29 HA2 GLY 5 HA2 GLY 5 18.270 13.508 24.002 30 HA3 GLY 5 HA1 GLY 5 19.259 14.616 24.983 31 H HIS 6 HN HIS 6 21.059 14.502 22.297 32 HA HIS 6 HA HIS 6 19.729 16.862 21.078 33 HB2 HIS 6 HB2 HIS 6 21.893 17.412 21.914 34 HB3 HIS 6 HB1 HIS 6 22.610 15.952 21.269 35 HD2 HIS 6 HD2 HIS 6 22.921 15.750 18.556 36 HE1 HIS 6 HE1 HIS 6 23.180 19.934 17.984 37 HE2 HIS 6 HE2 HIS 6 23.599 17.666 16.927 38 H ASP 7 HN ASP 7 18.840 16.668 19.207 39 HA ASP 7 HA ASP 7 19.847 14.717 17.192 40 HB2 ASP 7 HB2 ASP 7 17.760 14.960 16.083 41 HB3 ASP 7 HB1 ASP 7 17.439 14.551 17.753 42 H SER 8 HN SER 8 18.743 17.963 17.853 43 HA SER 8 HA SER 8 20.683 19.385 16.279 44 HB2 SER 8 HB2 SER 8 19.088 20.453 14.806 45 HB3 SER 8 HB1 SER 8 19.060 18.702 14.560 46 HG SER 8 HG SER 8 16.973 19.483 14.617 47 H GLY 9 HN GLY 9 18.138 21.412 16.567 48 HA2 GLY 9 HA2 GLY 9 16.895 21.968 18.537 49 HA3 GLY 9 HA1 GLY 9 18.341 21.773 19.535 50 H PHE 10 HN PHE 10 18.158 23.456 16.352 51 HA PHE 10 HA PHE 10 19.710 25.589 17.462 52 HB2 PHE 10 HB2 PHE 10 19.374 26.474 15.001 53 HB3 PHE 10 HB1 PHE 10 20.458 25.178 15.455 54 HD1 PHE 10 HD1 PHE 10 16.938 25.644 14.199 55 HD2 PHE 10 HD2 PHE 10 20.478 23.235 14.200 56 HE1 PHE 10 HE1 PHE 10 15.870 24.073 12.605 57 HE2 PHE 10 HE2 PHE 10 19.416 21.638 12.640 58 HZ PHE 10 HZ PHE 10 17.111 22.059 11.826 59 H GLU 11 HN GLU 11 16.315 25.661 16.105 60 HA GLU 11 HA GLU 11 15.914 27.999 17.877 61 HB2 GLU 11 HB2 GLU 11 14.956 29.372 16.392 62 HB3 GLU 11 HB1 GLU 11 16.247 28.702 15.433 63 HG2 GLU 11 HG2 GLU 11 13.316 27.841 15.274 64 HG3 GLU 11 HG1 GLU 11 14.063 29.056 14.265 65 H VAL 12 HN VAL 12 14.416 25.401 15.965 66 HA VAL 12 HA VAL 12 12.380 24.815 17.960 67 HB VAL 12 HB VAL 12 12.428 23.981 15.569 68 HG11 VAL 12 HG11 VAL 12 13.752 22.004 15.005 69 HG12 VAL 12 HG12 VAL 12 14.821 23.381 15.336 70 HG13 VAL 12 HG13 VAL 12 14.616 22.083 16.538 71 HG21 VAL 12 HG21 VAL 12 11.563 21.789 16.081 72 HG22 VAL 12 HG22 VAL 12 12.383 21.793 17.649 73 HG23 VAL 12 HG23 VAL 12 11.045 22.929 17.336 74 H ARG 13 HN ARG 13 12.755 23.462 19.822 75 HA ARG 13 HA ARG 13 15.593 23.134 20.601 76 HB2 ARG 13 HB2 ARG 13 14.722 22.623 22.817 77 HB3 ARG 13 HB1 ARG 13 14.189 24.163 22.198 78 HG2 ARG 13 HG2 ARG 13 12.403 23.179 23.374 79 HG3 ARG 13 HG1 ARG 13 11.957 23.158 21.668 80 HD2 ARG 13 HD2 ARG 13 12.405 20.775 21.519 81 HD3 ARG 13 HD1 ARG 13 13.148 20.772 23.141 82 HE ARG 13 HE ARG 13 10.459 21.803 23.144 83 HH11 ARG 13 HH11 ARG 13 12.193 18.697 23.111 84 HH12 ARG 13 HH12 ARG 13 10.980 17.901 24.079 85 HH21 ARG 13 HH21 ARG 13 8.956 20.774 24.417 86 HH22 ARG 13 HH22 ARG 13 9.149 19.086 24.833 87 H HIS 14 HN HIS 14 15.684 20.873 22.034 88 HA HIS 14 HA HIS 14 16.257 18.889 20.156 89 HB2 HIS 14 HB2 HIS 14 15.783 18.837 23.155 90 HB3 HIS 14 HB1 HIS 14 16.270 17.402 22.260 91 HD1 HIS 14 HD1 HIS 14 18.231 18.210 24.423 92 HD2 HIS 14 HD2 HIS 14 18.301 19.724 20.523 93 HE1 HIS 14 HE1 HIS 14 20.617 18.962 23.993 94 H GLN 15 HN GLN 15 15.103 17.426 19.107 95 HA GLN 15 HA GLN 15 12.219 17.209 19.668 96 HB2 GLN 15 HB2 GLN 15 13.743 16.468 17.148 97 HB3 GLN 15 HB1 GLN 15 12.001 16.669 17.335 98 HG2 GLN 15 HG2 GLN 15 12.348 19.090 17.839 99 HG3 GLN 15 HG1 GLN 15 14.082 18.884 17.537 100 HE21 GLN 15 HE21 GLN 15 14.787 18.180 15.373 101 HE22 GLN 15 HE22 GLN 15 13.821 18.677 13.994 102 H LYS 16 HN LYS 16 14.197 15.504 21.223 103 HA LYS 16 HA LYS 16 14.175 12.865 20.150 104 HB2 LYS 16 HB2 LYS 16 14.931 12.093 22.245 105 HB3 LYS 16 HB1 LYS 16 15.759 13.597 21.930 106 HG2 LYS 16 HG2 LYS 16 14.411 14.793 23.542 107 HG3 LYS 16 HG1 LYS 16 13.298 13.424 23.722 108 HD2 LYS 16 HD2 LYS 16 15.189 12.023 24.569 109 HD3 LYS 16 HD1 LYS 16 16.217 13.470 24.562 110 HE2 LYS 16 HE2 LYS 16 14.870 14.555 26.208 111 HE3 LYS 16 HE1 LYS 16 13.568 13.356 26.040 112 HZ1 LYS 16 HZ1 LYS 16 14.868 12.967 27.999 113 HZ2 LYS 16 HZ2 LYS 16 15.038 11.691 26.917 114 HZ3 LYS 16 HZ3 LYS 16 16.273 12.820 27.086 115 HN1 NH2 17 H2 NH2 17 10.475 13.240 21.769 116 HN2 NH2 17 H1 NH2 17 11.508 14.621 21.459 117 H1 ACE 0 H1 ACE 0 29.111 11.319 16.459 118 H2 ACE 0 H2 ACE 0 30.533 11.573 15.420 119 H3 ACE 0 H3 ACE 0 30.727 10.883 17.051 120 H ASP 1 HN ASP 1 28.436 13.501 16.539 121 HA ASP 1 HA ASP 1 29.820 15.220 18.364 122 HB2 ASP 1 HB2 ASP 1 30.894 15.388 15.850 123 HB3 ASP 1 HB1 ASP 1 29.618 16.561 15.689 124 H ALA 2 HN ALA 2 28.764 17.254 18.671 125 HA ALA 2 HA ALA 2 26.042 17.706 17.644 126 HB1 ALA 2 HB1 ALA 2 25.192 18.006 19.973 127 HB2 ALA 2 HB2 ALA 2 25.694 16.330 19.674 128 HB3 ALA 2 HB3 ALA 2 26.737 17.427 20.606 129 H GLU 3 HN GLU 3 28.910 18.676 19.465 130 HA GLU 3 HA GLU 3 28.005 21.203 20.349 131 HB2 GLU 3 HB2 GLU 3 30.704 19.842 20.336 132 HB3 GLU 3 HB1 GLU 3 30.390 21.382 21.147 133 HG2 GLU 3 HG2 GLU 3 28.756 20.396 22.622 134 HG3 GLU 3 HG1 GLU 3 28.786 18.861 21.754 135 H PHE 4 HN PHE 4 29.022 20.505 17.223 136 HA PHE 4 HA PHE 4 30.281 22.856 16.322 137 HB2 PHE 4 HB2 PHE 4 28.850 22.393 14.245 138 HB3 PHE 4 HB1 PHE 4 29.995 21.179 14.780 139 HD1 PHE 4 HD1 PHE 4 26.334 22.055 14.851 140 HD2 PHE 4 HD2 PHE 4 29.321 18.968 15.238 141 HE1 PHE 4 HE1 PHE 4 24.551 20.328 14.876 142 HE2 PHE 4 HE2 PHE 4 27.530 17.254 15.206 143 HZ PHE 4 HZ PHE 4 25.167 17.929 15.071 144 H GLY 5 HN GLY 5 26.986 22.378 17.489 145 HA2 GLY 5 HA2 GLY 5 26.876 25.194 18.039 146 HA3 GLY 5 HA1 GLY 5 25.654 24.720 16.875 147 H HIS 6 HN HIS 6 26.617 22.281 19.241 148 HA HIS 6 HA HIS 6 24.169 22.732 20.837 149 HB2 HIS 6 HB2 HIS 6 24.512 20.435 20.201 150 HB3 HIS 6 HB1 HIS 6 26.147 20.441 20.838 151 HD2 HIS 6 HD2 HIS 6 26.511 20.565 23.520 152 HE1 HIS 6 HE1 HIS 6 22.625 19.198 24.514 153 HE2 HIS 6 HE2 HIS 6 24.957 19.653 25.407 154 H ASP 7 HN ASP 7 24.170 23.629 22.661 155 HA ASP 7 HA ASP 7 26.529 23.735 24.442 156 HB2 ASP 7 HB2 ASP 7 25.874 25.990 25.132 157 HB3 ASP 7 HB1 ASP 7 26.256 25.978 23.423 158 H SER 8 HN SER 8 23.148 23.342 23.852 159 HA SER 8 HA SER 8 22.341 22.210 26.333 160 HB2 SER 8 HB2 SER 8 20.886 24.012 27.112 161 HB3 SER 8 HB1 SER 8 22.573 24.531 27.140 162 HG SER 8 HG SER 8 21.254 26.135 26.268 163 H GLY 9 HN GLY 9 19.651 23.832 25.369 164 HA2 GLY 9 HA2 GLY 9 18.503 23.923 23.334 165 HA3 GLY 9 HA1 GLY 9 19.343 22.493 22.733 166 H PHE 10 HN PHE 10 18.153 22.157 25.969 167 HA PHE 10 HA PHE 10 16.414 20.013 25.093 168 HB2 PHE 10 HB2 PHE 10 16.155 19.978 27.757 169 HB3 PHE 10 HB1 PHE 10 17.526 19.310 26.899 170 HD1 PHE 10 HD1 PHE 10 16.473 22.602 28.462 171 HD2 PHE 10 HD2 PHE 10 19.684 19.855 27.581 172 HE1 PHE 10 HE1 PHE 10 18.069 24.074 29.657 173 HE2 PHE 10 HE2 PHE 10 21.261 21.318 28.808 174 HZ PHE 10 HZ PHE 10 20.463 23.430 29.836 175 H GLU 11 HN GLU 11 15.861 23.326 26.152 176 HA GLU 11 HA GLU 11 12.953 23.012 25.919 177 HB2 GLU 11 HB2 GLU 11 13.437 22.315 28.232 178 HB3 GLU 11 HB1 GLU 11 14.289 23.834 28.538 179 HG2 GLU 11 HG2 GLU 11 12.224 25.100 28.184 180 HG3 GLU 11 HG1 GLU 11 11.351 23.630 27.733 181 H VAL 12 HN VAL 12 15.344 25.387 27.338 182 HA VAL 12 HA VAL 12 14.736 27.347 25.255 183 HB VAL 12 HB VAL 12 15.896 27.957 27.420 184 HG11 VAL 12 HG11 VAL 12 18.293 27.690 27.651 185 HG12 VAL 12 HG12 VAL 12 17.568 26.078 27.506 186 HG13 VAL 12 HG13 VAL 12 18.410 26.812 26.122 187 HG21 VAL 12 HG21 VAL 12 17.344 29.623 26.351 188 HG22 VAL 12 HG22 VAL 12 17.337 28.704 24.835 189 HG23 VAL 12 HG23 VAL 12 15.844 29.437 25.430 190 H ARG 13 HN ARG 13 15.574 27.313 23.211 191 HA ARG 13 HA ARG 13 16.922 24.962 22.188 192 HB2 ARG 13 HB2 ARG 13 16.897 26.213 20.057 193 HB3 ARG 13 HB1 ARG 13 15.334 26.074 20.830 194 HG2 ARG 13 HG2 ARG 13 15.461 28.254 19.954 195 HG3 ARG 13 HG1 ARG 13 15.575 28.434 21.684 196 HD2 ARG 13 HD2 ARG 13 17.873 29.000 21.608 197 HD3 ARG 13 HD1 ARG 13 18.065 28.345 19.973 198 HE ARG 13 HE ARG 13 16.102 30.450 20.095 199 HH11 ARG 13 HH11 ARG 13 19.618 29.927 19.701 200 HH12 ARG 13 HH12 ARG 13 19.849 31.508 18.999 201 HH21 ARG 13 HH21 ARG 13 16.478 32.446 19.284 202 HH22 ARG 13 HH22 ARG 13 18.078 32.943 18.786 203 H HIS 14 HN HIS 14 18.941 25.540 20.659 204 HA HIS 14 HA HIS 14 21.138 25.874 22.376 205 HB2 HIS 14 HB2 HIS 14 20.910 26.138 19.348 206 HB3 HIS 14 HB1 HIS 14 22.439 26.130 20.214 207 HD1 HIS 14 HD1 HIS 14 21.816 23.907 18.108 208 HD2 HIS 14 HD2 HIS 14 21.355 23.653 22.255 209 HE1 HIS 14 HE1 HIS 14 22.002 21.448 18.703 210 H GLN 15 HN GLN 15 22.146 27.594 23.178 211 HA GLN 15 HA GLN 15 21.572 30.272 22.051 212 HB2 GLN 15 HB2 GLN 15 22.855 29.625 24.729 213 HB3 GLN 15 HB1 GLN 15 22.223 31.171 24.156 214 HG2 GLN 15 HG2 GLN 15 19.912 29.945 23.989 215 HG3 GLN 15 HG1 GLN 15 20.667 28.676 24.944 216 HE21 GLN 15 HE21 GLN 15 20.534 28.885 27.147 217 HE22 GLN 15 HE22 GLN 15 20.169 30.380 27.984 218 H LYS 16 HN LYS 16 23.914 27.855 21.878 219 HA LYS 16 HA LYS 16 25.645 29.629 20.387 220 HB2 LYS 16 HB2 LYS 16 26.415 28.616 23.084 221 HB3 LYS 16 HB1 LYS 16 27.569 28.171 21.840 222 HG2 LYS 16 HG2 LYS 16 26.659 31.022 22.368 223 HG3 LYS 16 HG1 LYS 16 28.150 30.283 22.963 224 HD2 LYS 16 HD2 LYS 16 28.917 29.891 20.635 225 HD3 LYS 16 HD1 LYS 16 27.436 30.627 20.012 226 HE2 LYS 16 HE2 LYS 16 28.033 32.723 21.308 227 HE3 LYS 16 HE1 LYS 16 29.606 31.970 21.642 228 HZ1 LYS 16 HZ1 LYS 16 29.682 33.400 19.721 229 HZ2 LYS 16 HZ2 LYS 16 29.967 31.804 19.276 230 HZ3 LYS 16 HZ3 LYS 16 28.472 32.509 18.965 231 HN1 NH2 17 H2 NH2 17 25.878 25.488 20.300 232 HN2 NH2 17 H1 NH2 17 25.624 26.300 21.827 Start of MODEL 7 1 H1 ACE 0 H1 ACE 0 33.604 13.081 23.553 2 H2 ACE 0 H2 ACE 0 32.886 13.197 25.173 3 H3 ACE 0 H3 ACE 0 33.410 11.617 24.537 4 H ASP 1 HN ASP 1 31.995 13.590 22.166 5 HA ASP 1 HA ASP 1 30.173 13.483 20.901 6 HB2 ASP 1 HB2 ASP 1 29.468 10.883 22.297 7 HB3 ASP 1 HB1 ASP 1 28.686 11.533 20.868 8 H ALA 2 HN ALA 2 27.570 13.306 21.101 9 HA ALA 2 HA ALA 2 26.564 14.461 23.600 10 HB1 ALA 2 HB1 ALA 2 25.989 16.641 22.519 11 HB2 ALA 2 HB2 ALA 2 27.733 16.366 22.650 12 HB3 ALA 2 HB3 ALA 2 26.920 16.143 21.087 13 H GLU 3 HN GLU 3 25.977 12.976 20.516 14 HA GLU 3 HA GLU 3 23.338 13.949 20.143 15 HB2 GLU 3 HB2 GLU 3 24.488 11.481 18.817 16 HB3 GLU 3 HB1 GLU 3 23.183 12.518 18.269 17 HG2 GLU 3 HG2 GLU 3 24.795 13.413 16.953 18 HG3 GLU 3 HG1 GLU 3 25.146 14.378 18.381 19 H PHE 4 HN PHE 4 24.440 11.509 22.248 20 HA PHE 4 HA PHE 4 22.076 9.891 22.499 21 HB2 PHE 4 HB2 PHE 4 23.053 9.546 24.833 22 HB3 PHE 4 HB1 PHE 4 24.047 9.072 23.470 23 HD1 PHE 4 HD1 PHE 4 23.546 11.926 25.891 24 HD2 PHE 4 HD2 PHE 4 26.264 9.857 23.258 25 HE1 PHE 4 HE1 PHE 4 25.399 13.372 26.657 26 HE2 PHE 4 HE2 PHE 4 28.123 11.265 24.083 27 HZ PHE 4 HZ PHE 4 27.700 13.037 25.768 28 H GLY 5 HN GLY 5 22.821 13.193 23.305 29 HA2 GLY 5 HA2 GLY 5 20.134 13.572 24.491 30 HA3 GLY 5 HA1 GLY 5 21.570 14.295 25.246 31 H HIS 6 HN HIS 6 21.396 14.016 21.727 32 HA HIS 6 HA HIS 6 20.246 16.680 21.353 33 HB2 HIS 6 HB2 HIS 6 22.531 17.346 21.682 34 HB3 HIS 6 HB1 HIS 6 23.136 16.051 20.658 35 HD2 HIS 6 HD2 HIS 6 22.899 16.275 17.999 36 HE1 HIS 6 HE1 HIS 6 21.632 20.311 17.890 37 HE2 HIS 6 HE2 HIS 6 22.442 18.357 16.500 38 H ASP 7 HN ASP 7 18.743 16.304 19.927 39 HA ASP 7 HA ASP 7 19.157 14.393 17.677 40 HB2 ASP 7 HB2 ASP 7 16.732 14.309 17.587 41 HB3 ASP 7 HB1 ASP 7 17.275 13.929 19.213 42 H SER 8 HN SER 8 18.576 17.740 18.511 43 HA SER 8 HA SER 8 18.888 18.888 15.929 44 HB2 SER 8 HB2 SER 8 16.612 17.758 15.676 45 HB3 SER 8 HB1 SER 8 16.012 18.846 16.935 46 HG SER 8 HG SER 8 15.749 19.529 14.693 47 H GLY 9 HN GLY 9 17.201 21.263 16.552 48 HA2 GLY 9 HA2 GLY 9 16.905 22.584 18.650 49 HA3 GLY 9 HA1 GLY 9 18.589 22.252 19.032 50 H PHE 10 HN PHE 10 17.242 23.151 15.796 51 HA PHE 10 HA PHE 10 19.231 25.321 15.654 52 HB2 PHE 10 HB2 PHE 10 18.710 25.274 13.252 53 HB3 PHE 10 HB1 PHE 10 19.229 23.726 13.885 54 HD1 PHE 10 HD1 PHE 10 16.194 25.628 12.774 55 HD2 PHE 10 HD2 PHE 10 17.912 21.767 13.642 56 HE1 PHE 10 HE1 PHE 10 14.203 24.518 11.798 57 HE2 PHE 10 HE2 PHE 10 15.929 20.667 12.639 58 HZ PHE 10 HZ PHE 10 14.071 22.032 11.739 59 H GLU 11 HN GLU 11 15.791 25.015 16.055 60 HA GLU 11 HA GLU 11 15.320 27.774 16.531 61 HB2 GLU 11 HB2 GLU 11 15.356 27.956 14.038 62 HB3 GLU 11 HB1 GLU 11 14.152 26.669 13.931 63 HG2 GLU 11 HG2 GLU 11 12.573 28.145 15.280 64 HG3 GLU 11 HG1 GLU 11 13.788 29.426 15.190 65 H VAL 12 HN VAL 12 13.555 24.966 15.093 66 HA VAL 12 HA VAL 12 11.927 24.479 17.442 67 HB VAL 12 HB VAL 12 11.429 23.433 15.235 68 HG11 VAL 12 HG11 VAL 12 12.672 21.578 14.358 69 HG12 VAL 12 HG12 VAL 12 13.781 22.949 14.545 70 HG13 VAL 12 HG13 VAL 12 13.818 21.611 15.710 71 HG21 VAL 12 HG21 VAL 12 10.833 21.238 16.110 72 HG22 VAL 12 HG22 VAL 12 11.989 21.412 17.443 73 HG23 VAL 12 HG23 VAL 12 10.570 22.476 17.351 74 H ARG 13 HN ARG 13 12.527 23.452 19.257 75 HA ARG 13 HA ARG 13 15.347 23.297 19.931 76 HB2 ARG 13 HB2 ARG 13 12.673 23.117 21.300 77 HB3 ARG 13 HB1 ARG 13 14.063 22.455 22.147 78 HG2 ARG 13 HG2 ARG 13 15.295 24.516 21.981 79 HG3 ARG 13 HG1 ARG 13 14.062 25.247 20.942 80 HD2 ARG 13 HD2 ARG 13 13.450 24.287 23.749 81 HD3 ARG 13 HD1 ARG 13 14.073 25.910 23.436 82 HE ARG 13 HE ARG 13 11.973 25.762 21.715 83 HH11 ARG 13 HH11 ARG 13 12.190 25.154 25.225 84 HH12 ARG 13 HH12 ARG 13 10.536 25.643 25.505 85 HH21 ARG 13 HH21 ARG 13 9.856 26.422 22.151 86 HH22 ARG 13 HH22 ARG 13 9.233 26.369 23.781 87 H HIS 14 HN HIS 14 15.611 21.209 21.593 88 HA HIS 14 HA HIS 14 15.869 18.790 20.096 89 HB2 HIS 14 HB2 HIS 14 15.594 19.351 23.085 90 HB3 HIS 14 HB1 HIS 14 15.915 17.763 22.404 91 HD1 HIS 14 HD1 HIS 14 18.172 17.817 23.897 92 HD2 HIS 14 HD2 HIS 14 17.909 20.606 20.771 93 HE1 HIS 14 HE1 HIS 14 20.525 18.684 23.490 94 H GLN 15 HN GLN 15 14.471 17.129 19.815 95 HA GLN 15 HA GLN 15 11.746 17.275 21.005 96 HB2 GLN 15 HB2 GLN 15 12.472 16.345 18.196 97 HB3 GLN 15 HB1 GLN 15 10.864 16.340 18.938 98 HG2 GLN 15 HG2 GLN 15 11.227 18.904 19.275 99 HG3 GLN 15 HG1 GLN 15 12.530 18.727 18.093 100 HE21 GLN 15 HE21 GLN 15 11.887 17.704 15.931 101 HE22 GLN 15 HE22 GLN 15 10.287 18.069 15.324 102 H LYS 16 HN LYS 16 14.658 15.511 20.953 103 HA LYS 16 HA LYS 16 13.344 13.583 22.596 104 HB2 LYS 16 HB2 LYS 16 13.138 12.665 20.144 105 HB3 LYS 16 HB1 LYS 16 14.849 12.252 20.316 106 HG2 LYS 16 HG2 LYS 16 14.318 10.953 22.370 107 HG3 LYS 16 HG1 LYS 16 12.631 11.499 22.262 108 HD2 LYS 16 HD2 LYS 16 12.442 10.317 20.050 109 HD3 LYS 16 HD1 LYS 16 14.075 9.680 20.297 110 HE2 LYS 16 HE2 LYS 16 12.394 8.027 20.972 111 HE3 LYS 16 HE1 LYS 16 13.339 8.554 22.375 112 HZ1 LYS 16 HZ1 LYS 16 11.011 8.423 22.871 113 HZ2 LYS 16 HZ2 LYS 16 11.530 10.020 22.965 114 HZ3 LYS 16 HZ3 LYS 16 10.641 9.503 21.635 115 HN1 NH2 17 H2 NH2 17 17.484 13.683 22.256 116 HN2 NH2 17 H1 NH2 17 16.519 13.852 20.807 117 H1 ACE 0 H1 ACE 0 30.005 11.392 15.574 118 H2 ACE 0 H2 ACE 0 30.661 12.250 14.168 119 H3 ACE 0 H3 ACE 0 31.756 11.641 15.431 120 H ASP 1 HN ASP 1 29.654 12.487 17.459 121 HA ASP 1 HA ASP 1 29.399 14.049 18.993 122 HB2 ASP 1 HB2 ASP 1 31.820 14.420 18.816 123 HB3 ASP 1 HB1 ASP 1 31.551 15.676 17.609 124 H ALA 2 HN ALA 2 28.653 16.354 19.374 125 HA ALA 2 HA ALA 2 27.652 17.832 17.078 126 HB1 ALA 2 HB1 ALA 2 25.331 17.966 17.935 127 HB2 ALA 2 HB2 ALA 2 25.777 16.340 17.405 128 HB3 ALA 2 HB3 ALA 2 25.714 16.722 19.145 129 H GLU 3 HN GLU 3 28.937 17.749 20.269 130 HA GLU 3 HA GLU 3 27.713 20.045 21.372 131 HB2 GLU 3 HB2 GLU 3 28.958 18.173 22.546 132 HB3 GLU 3 HB1 GLU 3 30.454 19.021 22.152 133 HG2 GLU 3 HG2 GLU 3 29.768 20.956 23.445 134 HG3 GLU 3 HG1 GLU 3 28.118 20.377 23.578 135 H PHE 4 HN PHE 4 30.088 19.903 18.879 136 HA PHE 4 HA PHE 4 31.344 22.442 19.145 137 HB2 PHE 4 HB2 PHE 4 31.532 22.233 16.634 138 HB3 PHE 4 HB1 PHE 4 32.182 20.905 17.572 139 HD1 PHE 4 HD1 PHE 4 29.332 21.910 15.355 140 HD2 PHE 4 HD2 PHE 4 31.350 18.677 17.349 141 HE1 PHE 4 HE1 PHE 4 28.086 20.262 13.977 142 HE2 PHE 4 HE2 PHE 4 30.214 17.049 15.890 143 HZ PHE 4 HZ PHE 4 28.538 17.826 14.229 144 H GLY 5 HN GLY 5 28.085 21.539 18.161 145 HA2 GLY 5 HA2 GLY 5 27.382 24.397 17.653 146 HA3 GLY 5 HA1 GLY 5 26.715 23.024 16.740 147 H HIS 6 HN HIS 6 27.058 22.002 19.921 148 HA HIS 6 HA HIS 6 24.263 22.737 20.649 149 HB2 HIS 6 HB2 HIS 6 24.125 20.459 20.157 150 HB3 HIS 6 HB1 HIS 6 25.733 20.108 20.733 151 HD2 HIS 6 HD2 HIS 6 26.149 19.584 23.285 152 HE1 HIS 6 HE1 HIS 6 22.104 19.608 24.538 153 HE2 HIS 6 HE2 HIS 6 24.488 19.062 25.225 154 H ASP 7 HN ASP 7 24.040 23.823 22.419 155 HA ASP 7 HA ASP 7 26.124 23.730 24.554 156 HB2 ASP 7 HB2 ASP 7 25.496 26.035 25.067 157 HB3 ASP 7 HB1 ASP 7 26.169 25.883 23.447 158 H SER 8 HN SER 8 22.661 23.922 23.749 159 HA SER 8 HA SER 8 21.888 22.479 26.143 160 HB2 SER 8 HB2 SER 8 21.040 25.371 25.739 161 HB3 SER 8 HB1 SER 8 20.207 24.219 26.807 162 HG SER 8 HG SER 8 21.703 25.520 27.909 163 H GLY 9 HN GLY 9 19.177 24.186 25.120 164 HA2 GLY 9 HA2 GLY 9 17.973 24.094 23.081 165 HA3 GLY 9 HA1 GLY 9 18.720 22.544 22.671 166 H PHE 10 HN PHE 10 17.644 22.664 25.962 167 HA PHE 10 HA PHE 10 15.354 20.933 25.270 168 HB2 PHE 10 HB2 PHE 10 15.611 20.668 27.962 169 HB3 PHE 10 HB1 PHE 10 16.319 19.648 26.739 170 HD1 PHE 10 HD1 PHE 10 18.702 19.910 26.015 171 HD2 PHE 10 HD2 PHE 10 17.046 22.075 29.342 172 HE1 PHE 10 HE1 PHE 10 20.984 20.500 26.768 173 HE2 PHE 10 HE2 PHE 10 19.335 22.662 30.106 174 HZ PHE 10 HZ PHE 10 21.309 21.865 28.813 175 H GLU 11 HN GLU 11 15.498 23.022 28.257 176 HA GLU 11 HA GLU 11 12.846 24.029 27.464 177 HB2 GLU 11 HB2 GLU 11 12.549 24.886 29.563 178 HB3 GLU 11 HB1 GLU 11 13.310 23.328 29.808 179 HG2 GLU 11 HG2 GLU 11 14.689 26.049 30.045 180 HG3 GLU 11 HG1 GLU 11 14.073 25.086 31.376 181 H VAL 12 HN VAL 12 16.128 25.331 27.979 182 HA VAL 12 HA VAL 12 15.556 27.848 26.594 183 HB VAL 12 HB VAL 12 17.201 27.539 28.494 184 HG11 VAL 12 HG11 VAL 12 19.420 26.625 28.016 185 HG12 VAL 12 HG12 VAL 12 18.202 25.364 27.775 186 HG13 VAL 12 HG13 VAL 12 18.923 26.177 26.383 187 HG21 VAL 12 HG21 VAL 12 18.891 29.023 27.612 188 HG22 VAL 12 HG22 VAL 12 18.451 28.615 25.949 189 HG23 VAL 12 HG23 VAL 12 17.302 29.497 26.986 190 H ARG 13 HN ARG 13 16.777 28.327 24.514 191 HA ARG 13 HA ARG 13 16.823 26.034 22.652 192 HB2 ARG 13 HB2 ARG 13 17.350 29.007 22.246 193 HB3 ARG 13 HB1 ARG 13 17.392 27.778 20.975 194 HG2 ARG 13 HG2 ARG 13 15.018 27.170 21.572 195 HG3 ARG 13 HG1 ARG 13 14.959 28.615 22.593 196 HD2 ARG 13 HD2 ARG 13 15.459 30.018 20.623 197 HD3 ARG 13 HD1 ARG 13 15.648 28.566 19.620 198 HE ARG 13 HE ARG 13 13.068 28.665 20.923 199 HH11 ARG 13 HH11 ARG 13 14.855 29.862 18.077 200 HH12 ARG 13 HH12 ARG 13 13.405 30.067 17.129 201 HH21 ARG 13 HH21 ARG 13 11.217 28.923 19.630 202 HH22 ARG 13 HH22 ARG 13 11.359 29.526 17.998 203 H HIS 14 HN HIS 14 18.805 26.124 21.054 204 HA HIS 14 HA HIS 14 21.427 26.277 22.345 205 HB2 HIS 14 HB2 HIS 14 20.496 26.376 19.439 206 HB3 HIS 14 HB1 HIS 14 22.175 26.516 19.940 207 HD1 HIS 14 HD1 HIS 14 22.487 24.384 18.300 208 HD2 HIS 14 HD2 HIS 14 20.466 23.780 21.916 209 HE1 HIS 14 HE1 HIS 14 22.547 21.898 18.738 210 H GLN 15 HN GLN 15 22.535 28.218 22.685 211 HA GLN 15 HA GLN 15 22.061 30.617 21.205 212 HB2 GLN 15 HB2 GLN 15 21.054 31.987 23.007 213 HB3 GLN 15 HB1 GLN 15 19.956 30.784 22.363 214 HG2 GLN 15 HG2 GLN 15 20.293 29.353 24.321 215 HG3 GLN 15 HG1 GLN 15 21.537 30.428 24.947 216 HE21 GLN 15 HE21 GLN 15 18.080 30.360 23.936 217 HE22 GLN 15 HE22 GLN 15 17.541 31.543 25.112 218 H LYS 16 HN LYS 16 23.750 28.914 23.764 219 HA LYS 16 HA LYS 16 25.224 31.216 24.717 220 HB2 LYS 16 HB2 LYS 16 25.832 28.251 24.946 221 HB3 LYS 16 HB1 LYS 16 26.697 29.539 25.784 222 HG2 LYS 16 HG2 LYS 16 24.644 30.216 26.946 223 HG3 LYS 16 HG1 LYS 16 23.732 28.924 26.135 224 HD2 LYS 16 HD2 LYS 16 25.299 27.252 27.191 225 HD3 LYS 16 HD1 LYS 16 26.044 28.580 28.102 226 HE2 LYS 16 HE2 LYS 16 23.094 27.824 28.173 227 HE3 LYS 16 HE1 LYS 16 24.286 27.323 29.384 228 HZ1 LYS 16 HZ1 LYS 16 23.045 29.221 30.108 229 HZ2 LYS 16 HZ2 LYS 16 24.663 29.629 29.903 230 HZ3 LYS 16 HZ3 LYS 16 23.525 30.105 28.760 231 HN1 NH2 17 H2 NH2 17 28.190 31.323 22.792 232 HN2 NH2 17 H1 NH2 17 27.356 31.846 24.241 Start of MODEL 8 1 H1 ACE 0 H1 ACE 0 33.602 13.938 22.088 2 H2 ACE 0 H2 ACE 0 33.626 13.844 23.859 3 H3 ACE 0 H3 ACE 0 34.091 12.429 22.882 4 H ASP 1 HN ASP 1 31.741 13.481 21.074 5 HA ASP 1 HA ASP 1 29.717 12.789 20.500 6 HB2 ASP 1 HB2 ASP 1 29.661 10.940 22.910 7 HB3 ASP 1 HB1 ASP 1 28.576 10.921 21.531 8 H ALA 2 HN ALA 2 27.383 12.958 21.083 9 HA ALA 2 HA ALA 2 26.774 14.653 23.418 10 HB1 ALA 2 HB1 ALA 2 26.117 16.564 21.980 11 HB2 ALA 2 HB2 ALA 2 27.849 16.208 21.842 12 HB3 ALA 2 HB3 ALA 2 26.738 15.686 20.557 13 H GLU 3 HN GLU 3 25.655 12.890 20.549 14 HA GLU 3 HA GLU 3 22.942 13.788 20.805 15 HB2 GLU 3 HB2 GLU 3 23.837 11.555 18.981 16 HB3 GLU 3 HB1 GLU 3 22.467 12.638 18.832 17 HG2 GLU 3 HG2 GLU 3 23.774 13.735 17.368 18 HG3 GLU 3 HG1 GLU 3 24.467 14.495 18.793 19 H PHE 4 HN PHE 4 24.354 11.729 22.826 20 HA PHE 4 HA PHE 4 22.199 9.828 23.297 21 HB2 PHE 4 HB2 PHE 4 23.266 9.894 25.634 22 HB3 PHE 4 HB1 PHE 4 24.231 9.290 24.299 23 HD1 PHE 4 HD1 PHE 4 23.672 12.419 26.340 24 HD2 PHE 4 HD2 PHE 4 26.384 10.150 23.867 25 HE1 PHE 4 HE1 PHE 4 25.459 14.061 26.787 26 HE2 PHE 4 HE2 PHE 4 28.189 11.759 24.397 27 HZ PHE 4 HZ PHE 4 27.735 13.729 25.827 28 H GLY 5 HN GLY 5 22.806 13.241 23.857 29 HA2 GLY 5 HA2 GLY 5 20.203 13.590 25.271 30 HA3 GLY 5 HA1 GLY 5 21.702 14.414 25.753 31 H HIS 6 HN HIS 6 21.033 13.909 22.311 32 HA HIS 6 HA HIS 6 19.960 16.601 21.938 33 HB2 HIS 6 HB2 HIS 6 22.187 17.312 22.046 34 HB3 HIS 6 HB1 HIS 6 22.812 15.864 21.289 35 HD2 HIS 6 HD2 HIS 6 22.419 15.559 18.588 36 HE1 HIS 6 HE1 HIS 6 21.905 19.672 17.771 37 HE2 HIS 6 HE2 HIS 6 22.315 17.395 16.747 38 H ASP 7 HN ASP 7 18.858 16.882 20.202 39 HA ASP 7 HA ASP 7 19.843 15.996 17.716 40 HB2 ASP 7 HB2 ASP 7 18.327 14.038 18.175 41 HB3 ASP 7 HB1 ASP 7 16.971 15.169 18.261 42 H SER 8 HN SER 8 19.457 17.673 16.269 43 HA SER 8 HA SER 8 19.046 19.817 15.638 44 HB2 SER 8 HB2 SER 8 16.262 19.143 16.663 45 HB3 SER 8 HB1 SER 8 16.670 20.480 15.568 46 HG SER 8 HG SER 8 15.953 18.628 14.466 47 H GLY 9 HN GLY 9 16.834 21.477 17.185 48 HA2 GLY 9 HA2 GLY 9 16.611 22.291 19.398 49 HA3 GLY 9 HA1 GLY 9 18.328 22.010 19.711 50 H PHE 10 HN PHE 10 17.945 23.497 16.644 51 HA PHE 10 HA PHE 10 19.328 25.806 17.650 52 HB2 PHE 10 HB2 PHE 10 19.308 26.381 15.130 53 HB3 PHE 10 HB1 PHE 10 20.216 25.004 15.717 54 HD1 PHE 10 HD1 PHE 10 16.892 25.886 14.177 55 HD2 PHE 10 HD2 PHE 10 19.884 22.848 14.837 56 HE1 PHE 10 HE1 PHE 10 15.677 24.348 12.663 57 HE2 PHE 10 HE2 PHE 10 18.665 21.319 13.309 58 HZ PHE 10 HZ PHE 10 16.570 22.070 12.219 59 H GLU 11 HN GLU 11 15.946 25.346 16.881 60 HA GLU 11 HA GLU 11 15.282 27.985 17.821 61 HB2 GLU 11 HB2 GLU 11 15.859 28.624 15.509 62 HB3 GLU 11 HB1 GLU 11 14.773 27.380 14.870 63 HG2 GLU 11 HG2 GLU 11 12.831 28.537 15.867 64 HG3 GLU 11 HG1 GLU 11 13.901 29.711 16.642 65 H VAL 12 HN VAL 12 14.093 25.320 15.710 66 HA VAL 12 HA VAL 12 11.915 24.570 17.481 67 HB VAL 12 HB VAL 12 12.110 23.740 15.139 68 HG11 VAL 12 HG11 VAL 12 13.649 21.994 14.497 69 HG12 VAL 12 HG12 VAL 12 14.581 23.399 15.039 70 HG13 VAL 12 HG13 VAL 12 14.406 21.980 16.095 71 HG21 VAL 12 HG21 VAL 12 11.444 21.442 15.607 72 HG22 VAL 12 HG22 VAL 12 12.155 21.532 17.230 73 HG23 VAL 12 HG23 VAL 12 10.756 22.545 16.813 74 H ARG 13 HN ARG 13 12.164 23.470 19.436 75 HA ARG 13 HA ARG 13 14.864 23.283 20.557 76 HB2 ARG 13 HB2 ARG 13 12.058 22.962 21.610 77 HB3 ARG 13 HB1 ARG 13 13.398 22.268 22.512 78 HG2 ARG 13 HG2 ARG 13 12.971 24.422 23.382 79 HG3 ARG 13 HG1 ARG 13 14.552 24.437 22.606 80 HD2 ARG 13 HD2 ARG 13 13.679 25.716 20.730 81 HD3 ARG 13 HD1 ARG 13 12.016 25.530 21.330 82 HE ARG 13 HE ARG 13 13.243 26.636 23.462 83 HH11 ARG 13 HH11 ARG 13 13.121 27.774 20.083 84 HH12 ARG 13 HH12 ARG 13 13.139 29.454 20.574 85 HH21 ARG 13 HH21 ARG 13 13.277 28.763 24.017 86 HH22 ARG 13 HH22 ARG 13 13.240 30.018 22.801 87 H HIS 14 HN HIS 14 15.013 21.068 22.022 88 HA HIS 14 HA HIS 14 16.068 19.297 20.193 89 HB2 HIS 14 HB2 HIS 14 15.490 19.188 23.135 90 HB3 HIS 14 HB1 HIS 14 15.857 17.672 22.334 91 HD1 HIS 14 HD1 HIS 14 17.970 18.076 24.234 92 HD2 HIS 14 HD2 HIS 14 18.012 20.015 20.512 93 HE1 HIS 14 HE1 HIS 14 20.381 18.679 23.749 94 H GLN 15 HN GLN 15 15.563 17.622 19.132 95 HA GLN 15 HA GLN 15 12.757 16.666 19.036 96 HB2 GLN 15 HB2 GLN 15 15.040 16.773 17.020 97 HB3 GLN 15 HB1 GLN 15 13.530 15.895 16.735 98 HG2 GLN 15 HG2 GLN 15 12.299 18.091 17.188 99 HG3 GLN 15 HG1 GLN 15 13.871 18.892 17.175 100 HE21 GLN 15 HE21 GLN 15 11.892 16.611 15.165 101 HE22 GLN 15 HE22 GLN 15 12.368 17.309 13.631 102 H LYS 16 HN LYS 16 12.748 14.309 18.098 103 HA LYS 16 HA LYS 16 14.558 12.592 19.723 104 HB2 LYS 16 HB2 LYS 16 11.512 12.484 19.664 105 HB3 LYS 16 HB1 LYS 16 12.571 11.378 20.541 106 HG2 LYS 16 HG2 LYS 16 12.292 14.370 21.094 107 HG3 LYS 16 HG1 LYS 16 11.472 13.095 21.977 108 HD2 LYS 16 HD2 LYS 16 13.500 12.254 22.919 109 HD3 LYS 16 HD1 LYS 16 14.512 13.229 21.840 110 HE2 LYS 16 HE2 LYS 16 13.718 15.296 22.840 111 HE3 LYS 16 HE1 LYS 16 12.592 14.403 23.884 112 HZ1 LYS 16 HZ1 LYS 16 14.579 15.007 25.046 113 HZ2 LYS 16 HZ2 LYS 16 14.470 13.334 24.911 114 HZ3 LYS 16 HZ3 LYS 16 15.532 14.190 23.927 115 HN1 NH2 17 H2 NH2 17 14.842 11.045 16.546 116 HN2 NH2 17 H1 NH2 17 15.600 12.137 17.685 117 H1 ACE 0 H1 ACE 0 28.860 11.852 14.966 118 H2 ACE 0 H2 ACE 0 29.884 10.803 15.965 119 H3 ACE 0 H3 ACE 0 28.125 10.871 16.256 120 H ASP 1 HN ASP 1 28.074 13.843 15.853 121 HA ASP 1 HA ASP 1 28.562 14.569 18.577 122 HB2 ASP 1 HB2 ASP 1 30.891 14.745 17.305 123 HB3 ASP 1 HB1 ASP 1 30.188 16.232 16.667 124 H ALA 2 HN ALA 2 28.284 17.010 18.829 125 HA ALA 2 HA ALA 2 26.466 18.341 16.946 126 HB1 ALA 2 HB1 ALA 2 24.718 18.605 18.630 127 HB2 ALA 2 HB2 ALA 2 24.990 16.877 18.292 128 HB3 ALA 2 HB3 ALA 2 25.625 17.616 19.782 129 H GLU 3 HN GLU 3 28.715 18.301 19.567 130 HA GLU 3 HA GLU 3 28.044 20.587 21.009 131 HB2 GLU 3 HB2 GLU 3 29.284 18.552 21.693 132 HB3 GLU 3 HB1 GLU 3 30.701 19.131 20.813 133 HG2 GLU 3 HG2 GLU 3 31.026 20.935 22.298 134 HG3 GLU 3 HG1 GLU 3 29.381 20.839 22.949 135 H PHE 4 HN PHE 4 29.658 20.477 17.966 136 HA PHE 4 HA PHE 4 31.115 22.902 17.930 137 HB2 PHE 4 HB2 PHE 4 30.529 22.835 15.488 138 HB3 PHE 4 HB1 PHE 4 31.256 21.374 16.119 139 HD1 PHE 4 HD1 PHE 4 28.046 22.869 14.925 140 HD2 PHE 4 HD2 PHE 4 30.044 19.252 16.153 141 HE1 PHE 4 HE1 PHE 4 26.194 21.509 13.989 142 HE2 PHE 4 HE2 PHE 4 28.252 17.907 15.125 143 HZ PHE 4 HZ PHE 4 26.304 19.032 14.064 144 H GLY 5 HN GLY 5 27.635 22.344 18.092 145 HA2 GLY 5 HA2 GLY 5 27.167 25.262 18.236 146 HA3 GLY 5 HA1 GLY 5 26.204 24.283 17.114 147 H HIS 6 HN HIS 6 26.851 22.312 19.752 148 HA HIS 6 HA HIS 6 24.200 22.869 20.973 149 HB2 HIS 6 HB2 HIS 6 24.334 20.634 20.173 150 HB3 HIS 6 HB1 HIS 6 25.953 20.410 20.812 151 HD2 HIS 6 HD2 HIS 6 26.276 20.143 23.498 152 HE1 HIS 6 HE1 HIS 6 22.270 19.025 24.281 153 HE2 HIS 6 HE2 HIS 6 24.610 19.146 25.239 154 H ASP 7 HN ASP 7 24.050 23.671 22.883 155 HA ASP 7 HA ASP 7 26.191 23.319 24.921 156 HB2 ASP 7 HB2 ASP 7 25.562 25.406 25.895 157 HB3 ASP 7 HB1 ASP 7 25.864 25.709 24.197 158 H SER 8 HN SER 8 22.769 23.394 24.066 159 HA SER 8 HA SER 8 21.947 21.284 25.806 160 HB2 SER 8 HB2 SER 8 20.368 22.590 27.169 161 HB3 SER 8 HB1 SER 8 22.053 22.984 27.527 162 HG SER 8 HG SER 8 20.878 24.877 27.369 163 H GLY 9 HN GLY 9 19.256 23.248 25.438 164 HA2 GLY 9 HA2 GLY 9 18.386 23.953 23.234 165 HA3 GLY 9 HA1 GLY 9 18.764 22.346 22.618 166 H PHE 10 HN PHE 10 17.532 22.281 25.860 167 HA PHE 10 HA PHE 10 15.300 20.752 24.831 168 HB2 PHE 10 HB2 PHE 10 15.121 20.243 27.395 169 HB3 PHE 10 HB1 PHE 10 16.347 19.536 26.363 170 HD1 PHE 10 HD1 PHE 10 16.130 22.830 28.208 171 HD2 PHE 10 HD2 PHE 10 18.353 19.211 27.502 172 HE1 PHE 10 HE1 PHE 10 17.922 23.653 29.684 173 HE2 PHE 10 HE2 PHE 10 20.151 20.033 28.997 174 HZ PHE 10 HZ PHE 10 19.948 22.261 30.084 175 H GLU 11 HN GLU 11 15.453 23.964 26.286 176 HA GLU 11 HA GLU 11 12.725 24.283 25.506 177 HB2 GLU 11 HB2 GLU 11 11.573 24.803 27.391 178 HB3 GLU 11 HB1 GLU 11 12.415 23.337 27.844 179 HG2 GLU 11 HG2 GLU 11 13.176 26.179 28.662 180 HG3 GLU 11 HG1 GLU 11 12.306 25.016 29.649 181 H VAL 12 HN VAL 12 15.527 25.669 27.209 182 HA VAL 12 HA VAL 12 15.443 28.095 25.559 183 HB VAL 12 HB VAL 12 16.652 27.958 27.762 184 HG11 VAL 12 HG11 VAL 12 18.782 26.834 27.990 185 HG12 VAL 12 HG12 VAL 12 17.575 25.618 27.546 186 HG13 VAL 12 HG13 VAL 12 18.715 26.227 26.328 187 HG21 VAL 12 HG21 VAL 12 18.655 29.143 27.012 188 HG22 VAL 12 HG22 VAL 12 18.412 28.559 25.357 189 HG23 VAL 12 HG23 VAL 12 17.226 29.655 26.091 190 H ARG 13 HN ARG 13 16.347 28.144 23.454 191 HA ARG 13 HA ARG 13 17.030 25.561 22.216 192 HB2 ARG 13 HB2 ARG 13 17.098 26.851 20.109 193 HB3 ARG 13 HB1 ARG 13 15.580 26.874 20.953 194 HG2 ARG 13 HG2 ARG 13 15.953 29.017 20.010 195 HG3 ARG 13 HG1 ARG 13 16.079 29.200 21.763 196 HD2 ARG 13 HD2 ARG 13 18.506 29.260 21.631 197 HD3 ARG 13 HD1 ARG 13 18.468 28.805 19.917 198 HE ARG 13 HE ARG 13 17.947 31.434 21.109 199 HH11 ARG 13 HH11 ARG 13 17.738 29.477 18.128 200 HH12 ARG 13 HH12 ARG 13 17.676 30.884 17.100 201 HH21 ARG 13 HH21 ARG 13 17.857 33.210 19.700 202 HH22 ARG 13 HH22 ARG 13 17.759 32.958 17.976 203 H HIS 14 HN HIS 14 18.996 25.883 20.511 204 HA HIS 14 HA HIS 14 21.393 25.840 22.016 205 HB2 HIS 14 HB2 HIS 14 20.847 26.128 19.040 206 HB3 HIS 14 HB1 HIS 14 22.462 26.061 19.701 207 HD1 HIS 14 HD1 HIS 14 22.480 23.896 17.951 208 HD2 HIS 14 HD2 HIS 14 20.608 23.571 21.687 209 HE1 HIS 14 HE1 HIS 14 22.494 21.439 18.542 210 H GLN 15 HN GLN 15 22.825 27.378 22.578 211 HA GLN 15 HA GLN 15 22.983 29.919 21.098 212 HB2 GLN 15 HB2 GLN 15 22.613 29.761 24.124 213 HB3 GLN 15 HB1 GLN 15 23.072 31.210 23.217 214 HG2 GLN 15 HG2 GLN 15 20.922 31.104 21.957 215 HG3 GLN 15 HG1 GLN 15 20.441 29.699 22.917 216 HE21 GLN 15 HE21 GLN 15 20.373 29.990 25.350 217 HE22 GLN 15 HE22 GLN 15 19.825 31.543 25.941 218 H LYS 16 HN LYS 16 25.042 30.717 21.028 219 HA LYS 16 HA LYS 16 27.166 28.840 21.526 220 HB2 LYS 16 HB2 LYS 16 27.031 30.273 19.543 221 HB3 LYS 16 HB1 LYS 16 27.144 31.718 20.551 222 HG2 LYS 16 HG2 LYS 16 29.433 31.103 21.229 223 HG3 LYS 16 HG1 LYS 16 29.300 29.565 20.360 224 HD2 LYS 16 HD2 LYS 16 30.607 31.179 19.068 225 HD3 LYS 16 HD1 LYS 16 29.109 30.769 18.215 226 HE2 LYS 16 HE2 LYS 16 28.073 32.865 18.976 227 HE3 LYS 16 HE1 LYS 16 29.520 33.270 19.910 228 HZ1 LYS 16 HZ1 LYS 16 29.470 34.395 17.806 229 HZ2 LYS 16 HZ2 LYS 16 30.760 33.317 17.856 230 HZ3 LYS 16 HZ3 LYS 16 29.377 32.933 16.979 231 HN1 NH2 17 H2 NH2 17 28.503 29.828 24.617 232 HN2 NH2 17 H1 NH2 17 28.275 28.593 23.397 Start of MODEL 9 1 H1 ACE 0 H1 ACE 0 33.078 16.314 21.063 2 H2 ACE 0 H2 ACE 0 34.188 15.072 21.682 3 H3 ACE 0 H3 ACE 0 33.833 15.187 19.937 4 H ASP 1 HN ASP 1 31.082 15.776 21.863 5 HA ASP 1 HA ASP 1 29.614 13.623 20.789 6 HB2 ASP 1 HB2 ASP 1 29.095 12.292 22.739 7 HB3 ASP 1 HB1 ASP 1 30.809 12.193 22.409 8 H ALA 2 HN ALA 2 27.393 13.783 21.146 9 HA ALA 2 HA ALA 2 26.212 15.527 23.134 10 HB1 ALA 2 HB1 ALA 2 25.298 17.137 21.372 11 HB2 ALA 2 HB2 ALA 2 27.021 17.313 21.767 12 HB3 ALA 2 HB3 ALA 2 26.544 16.485 20.282 13 H GLU 3 HN GLU 3 25.804 13.588 20.161 14 HA GLU 3 HA GLU 3 23.070 14.086 19.869 15 HB2 GLU 3 HB2 GLU 3 24.622 11.766 18.686 16 HB3 GLU 3 HB1 GLU 3 23.060 12.375 18.160 17 HG2 GLU 3 HG2 GLU 3 24.316 13.473 16.641 18 HG3 GLU 3 HG1 GLU 3 24.378 14.684 17.918 19 H PHE 4 HN PHE 4 24.348 12.030 22.220 20 HA PHE 4 HA PHE 4 22.390 10.010 22.473 21 HB2 PHE 4 HB2 PHE 4 23.063 10.099 24.882 22 HB3 PHE 4 HB1 PHE 4 24.408 9.979 23.758 23 HD1 PHE 4 HD1 PHE 4 22.539 12.339 25.950 24 HD2 PHE 4 HD2 PHE 4 26.134 11.678 23.674 25 HE1 PHE 4 HE1 PHE 4 23.515 14.421 26.890 26 HE2 PHE 4 HE2 PHE 4 27.102 13.754 24.619 27 HZ PHE 4 HZ PHE 4 25.799 15.130 26.216 28 H GLY 5 HN GLY 5 22.124 13.486 22.973 29 HA2 GLY 5 HA2 GLY 5 19.204 13.077 23.324 30 HA3 GLY 5 HA1 GLY 5 20.039 14.288 24.304 31 H HIS 6 HN HIS 6 21.896 14.667 21.707 32 HA HIS 6 HA HIS 6 20.205 16.818 20.660 33 HB2 HIS 6 HB2 HIS 6 22.586 17.224 21.211 34 HB3 HIS 6 HB1 HIS 6 23.068 16.177 19.881 35 HD2 HIS 6 HD2 HIS 6 22.271 17.025 17.313 36 HE1 HIS 6 HE1 HIS 6 21.539 21.040 18.476 37 HE2 HIS 6 HE2 HIS 6 21.836 19.463 16.490 38 H ASP 7 HN ASP 7 18.587 15.711 19.667 39 HA ASP 7 HA ASP 7 19.046 14.307 17.132 40 HB2 ASP 7 HB2 ASP 7 16.598 14.473 16.948 41 HB3 ASP 7 HB1 ASP 7 17.097 13.744 18.461 42 H SER 8 HN SER 8 18.460 17.538 18.368 43 HA SER 8 HA SER 8 19.388 19.069 16.201 44 HB2 SER 8 HB2 SER 8 16.399 18.562 16.229 45 HB3 SER 8 HB1 SER 8 17.008 20.154 15.764 46 HG SER 8 HG SER 8 16.789 18.778 13.981 47 H GLY 9 HN GLY 9 18.118 21.475 16.652 48 HA2 GLY 9 HA2 GLY 9 16.843 21.994 18.902 49 HA3 GLY 9 HA1 GLY 9 18.455 22.013 19.542 50 H PHE 10 HN PHE 10 18.107 23.274 16.246 51 HA PHE 10 HA PHE 10 19.150 25.790 17.168 52 HB2 PHE 10 HB2 PHE 10 19.056 26.273 14.627 53 HB3 PHE 10 HB1 PHE 10 20.122 25.020 15.229 54 HD1 PHE 10 HD1 PHE 10 16.750 25.526 13.624 55 HD2 PHE 10 HD2 PHE 10 19.972 22.790 14.459 56 HE1 PHE 10 HE1 PHE 10 15.655 23.787 12.238 57 HE2 PHE 10 HE2 PHE 10 18.874 21.065 13.108 58 HZ PHE 10 HZ PHE 10 16.702 21.546 11.981 59 H GLU 11 HN GLU 11 15.878 24.830 16.301 60 HA GLU 11 HA GLU 11 14.808 27.426 17.030 61 HB2 GLU 11 HB2 GLU 11 15.379 27.968 14.726 62 HB3 GLU 11 HB1 GLU 11 14.622 26.478 14.135 63 HG2 GLU 11 HG2 GLU 11 12.412 27.267 14.817 64 HG3 GLU 11 HG1 GLU 11 13.125 28.670 15.627 65 H VAL 12 HN VAL 12 13.942 24.534 15.049 66 HA VAL 12 HA VAL 12 12.000 23.483 16.926 67 HB VAL 12 HB VAL 12 12.299 22.623 14.611 68 HG11 VAL 12 HG11 VAL 12 14.136 21.221 13.940 69 HG12 VAL 12 HG12 VAL 12 14.796 22.774 14.476 70 HG13 VAL 12 HG13 VAL 12 14.906 21.349 15.529 71 HG21 VAL 12 HG21 VAL 12 12.192 20.229 15.145 72 HG22 VAL 12 HG22 VAL 12 12.826 20.555 16.771 73 HG23 VAL 12 HG23 VAL 12 11.249 21.211 16.272 74 H ARG 13 HN ARG 13 12.465 22.651 18.935 75 HA ARG 13 HA ARG 13 15.116 22.976 20.090 76 HB2 ARG 13 HB2 ARG 13 12.388 22.067 21.074 77 HB3 ARG 13 HB1 ARG 13 13.807 21.848 22.073 78 HG2 ARG 13 HG2 ARG 13 12.700 23.808 22.737 79 HG3 ARG 13 HG1 ARG 13 14.296 24.210 22.105 80 HD2 ARG 13 HD2 ARG 13 13.384 25.188 20.130 81 HD3 ARG 13 HD1 ARG 13 11.776 24.482 20.426 82 HE ARG 13 HE ARG 13 12.095 25.919 22.656 83 HH11 ARG 13 HH11 ARG 13 12.551 27.000 19.285 84 HH12 ARG 13 HH12 ARG 13 12.159 28.657 19.684 85 HH21 ARG 13 HH21 ARG 13 11.635 28.026 23.103 86 HH22 ARG 13 HH22 ARG 13 11.667 29.243 21.844 87 H HIS 14 HN HIS 14 15.850 21.143 21.587 88 HA HIS 14 HA HIS 14 16.245 18.493 20.603 89 HB2 HIS 14 HB2 HIS 14 15.975 19.825 23.330 90 HB3 HIS 14 HB1 HIS 14 15.965 18.076 23.196 91 HD1 HIS 14 HD1 HIS 14 18.159 17.132 23.849 92 HD2 HIS 14 HD2 HIS 14 18.444 20.694 21.636 93 HE1 HIS 14 HE1 HIS 14 20.643 17.594 23.529 94 H GLN 15 HN GLN 15 14.876 16.795 20.483 95 HA GLN 15 HA GLN 15 12.262 16.810 21.871 96 HB2 GLN 15 HB2 GLN 15 12.749 16.508 18.891 97 HB3 GLN 15 HB1 GLN 15 11.293 15.879 19.679 98 HG2 GLN 15 HG2 GLN 15 10.821 18.185 20.547 99 HG3 GLN 15 HG1 GLN 15 12.182 18.782 19.579 100 HE21 GLN 15 HE21 GLN 15 12.125 18.163 17.181 101 HE22 GLN 15 HE22 GLN 15 10.561 18.167 16.402 102 H LYS 16 HN LYS 16 15.146 15.241 21.361 103 HA LYS 16 HA LYS 16 14.160 12.492 21.503 104 HB2 LYS 16 HB2 LYS 16 16.228 13.165 20.349 105 HB3 LYS 16 HB1 LYS 16 16.932 13.692 21.876 106 HG2 LYS 16 HG2 LYS 16 16.966 11.398 22.705 107 HG3 LYS 16 HG1 LYS 16 16.011 10.845 21.311 108 HD2 LYS 16 HD2 LYS 16 17.843 11.526 19.778 109 HD3 LYS 16 HD1 LYS 16 18.826 12.033 21.167 110 HE2 LYS 16 HE2 LYS 16 19.018 9.822 21.984 111 HE3 LYS 16 HE1 LYS 16 17.702 9.225 20.952 112 HZ1 LYS 16 HZ1 LYS 16 19.834 8.572 20.119 113 HZ2 LYS 16 HZ2 LYS 16 19.082 9.622 19.042 114 HZ3 LYS 16 HZ3 LYS 16 20.333 10.174 20.021 115 HN1 NH2 17 H2 NH2 17 13.326 12.991 24.962 116 HN2 NH2 17 H1 NH2 17 12.691 12.894 23.333 117 H1 ACE 0 H1 ACE 0 29.898 13.503 12.470 118 H2 ACE 0 H2 ACE 0 31.511 13.017 13.020 119 H3 ACE 0 H3 ACE 0 30.183 11.833 13.011 120 H ASP 1 HN ASP 1 28.887 14.772 13.979 121 HA ASP 1 HA ASP 1 28.710 14.106 16.753 122 HB2 ASP 1 HB2 ASP 1 31.173 15.097 16.189 123 HB3 ASP 1 HB1 ASP 1 30.324 16.602 16.510 124 H ALA 2 HN ALA 2 28.312 16.489 17.958 125 HA ALA 2 HA ALA 2 26.817 18.390 16.365 126 HB1 ALA 2 HB1 ALA 2 24.767 18.274 17.712 127 HB2 ALA 2 HB2 ALA 2 25.033 16.798 16.771 128 HB3 ALA 2 HB3 ALA 2 25.360 16.809 18.510 129 H GLU 3 HN GLU 3 28.827 17.650 19.045 130 HA GLU 3 HA GLU 3 28.045 19.554 20.944 131 HB2 GLU 3 HB2 GLU 3 29.741 17.583 21.064 132 HB3 GLU 3 HB1 GLU 3 30.933 18.786 20.537 133 HG2 GLU 3 HG2 GLU 3 30.155 20.227 22.502 134 HG3 GLU 3 HG1 GLU 3 29.110 18.885 22.978 135 H PHE 4 HN PHE 4 29.720 20.092 17.907 136 HA PHE 4 HA PHE 4 30.979 22.560 18.421 137 HB2 PHE 4 HB2 PHE 4 30.671 22.909 15.942 138 HB3 PHE 4 HB1 PHE 4 31.437 21.406 16.375 139 HD1 PHE 4 HD1 PHE 4 28.264 22.948 15.183 140 HD2 PHE 4 HD2 PHE 4 30.390 19.252 15.821 141 HE1 PHE 4 HE1 PHE 4 26.522 21.712 13.943 142 HE2 PHE 4 HE2 PHE 4 28.714 18.055 14.487 143 HZ PHE 4 HZ PHE 4 26.748 19.263 13.558 144 H GLY 5 HN GLY 5 27.589 21.783 18.026 145 HA2 GLY 5 HA2 GLY 5 26.817 24.655 18.311 146 HA3 GLY 5 HA1 GLY 5 25.988 23.493 17.249 147 H HIS 6 HN HIS 6 27.178 22.153 20.208 148 HA HIS 6 HA HIS 6 24.571 22.463 21.566 149 HB2 HIS 6 HB2 HIS 6 24.331 20.345 20.482 150 HB3 HIS 6 HB1 HIS 6 25.965 19.862 20.890 151 HD2 HIS 6 HD2 HIS 6 26.495 18.936 23.345 152 HE1 HIS 6 HE1 HIS 6 22.478 18.696 24.690 153 HE2 HIS 6 HE2 HIS 6 24.889 18.049 25.202 154 H ASP 7 HN ASP 7 24.930 23.329 23.418 155 HA ASP 7 HA ASP 7 25.761 21.134 25.014 156 HB2 ASP 7 HB2 ASP 7 27.661 22.589 25.594 157 HB3 ASP 7 HB1 ASP 7 26.562 23.905 26.005 158 H SER 8 HN SER 8 24.512 24.486 25.418 159 HA SER 8 HA SER 8 22.012 23.342 26.588 160 HB2 SER 8 HB2 SER 8 23.879 25.526 27.547 161 HB3 SER 8 HB1 SER 8 22.229 25.310 28.178 162 HG SER 8 HG SER 8 24.192 24.087 29.129 163 H GLY 9 HN GLY 9 20.369 25.063 26.975 164 HA2 GLY 9 HA2 GLY 9 18.885 26.596 25.955 165 HA3 GLY 9 HA1 GLY 9 19.797 26.510 24.429 166 H PHE 10 HN PHE 10 17.738 24.705 26.715 167 HA PHE 10 HA PHE 10 17.473 22.480 24.773 168 HB2 PHE 10 HB2 PHE 10 16.670 21.316 27.016 169 HB3 PHE 10 HB1 PHE 10 18.324 21.405 26.472 170 HD1 PHE 10 HD1 PHE 10 15.988 23.484 28.623 171 HD2 PHE 10 HD2 PHE 10 19.939 21.847 28.068 172 HE1 PHE 10 HE1 PHE 10 16.683 24.418 30.795 173 HE2 PHE 10 HE2 PHE 10 20.613 22.738 30.276 174 HZ PHE 10 HZ PHE 10 18.996 24.047 31.637 175 H GLU 11 HN GLU 11 15.329 24.375 27.048 176 HA GLU 11 HA GLU 11 13.016 23.369 25.478 177 HB2 GLU 11 HB2 GLU 11 11.601 23.943 27.168 178 HB3 GLU 11 HB1 GLU 11 12.970 23.228 27.998 179 HG2 GLU 11 HG2 GLU 11 12.417 26.234 27.781 180 HG3 GLU 11 HG1 GLU 11 11.927 25.208 29.113 181 H VAL 12 HN VAL 12 14.783 26.307 26.299 182 HA VAL 12 HA VAL 12 13.628 27.855 24.091 183 HB VAL 12 HB VAL 12 14.674 28.929 26.065 184 HG11 VAL 12 HG11 VAL 12 17.080 28.892 26.458 185 HG12 VAL 12 HG12 VAL 12 16.459 27.238 26.555 186 HG13 VAL 12 HG13 VAL 12 17.315 27.779 25.103 187 HG21 VAL 12 HG21 VAL 12 16.086 30.523 24.918 188 HG22 VAL 12 HG22 VAL 12 16.303 29.432 23.550 189 HG23 VAL 12 HG23 VAL 12 14.692 30.107 23.895 190 H ARG 13 HN ARG 13 14.949 28.111 22.023 191 HA ARG 13 HA ARG 13 16.269 25.665 21.200 192 HB2 ARG 13 HB2 ARG 13 16.727 26.720 19.126 193 HB3 ARG 13 HB1 ARG 13 15.068 26.988 19.591 194 HG2 ARG 13 HG2 ARG 13 15.858 28.930 18.539 195 HG3 ARG 13 HG1 ARG 13 15.658 29.324 20.241 196 HD2 ARG 13 HD2 ARG 13 18.072 29.292 20.567 197 HD3 ARG 13 HD1 ARG 13 18.332 28.581 18.962 198 HE ARG 13 HE ARG 13 16.950 31.089 18.778 199 HH11 ARG 13 HH11 ARG 13 20.235 29.773 19.254 200 HH12 ARG 13 HH12 ARG 13 21.009 31.201 18.623 201 HH21 ARG 13 HH21 ARG 13 18.020 32.947 18.029 202 HH22 ARG 13 HH22 ARG 13 19.761 32.962 17.889 203 H HIS 14 HN HIS 14 18.564 25.822 20.228 204 HA HIS 14 HA HIS 14 20.274 25.857 22.385 205 HB2 HIS 14 HB2 HIS 14 20.517 25.424 19.475 206 HB3 HIS 14 HB1 HIS 14 21.984 26.087 20.187 207 HD1 HIS 14 HD1 HIS 14 22.618 24.719 22.681 208 HD2 HIS 14 HD2 HIS 14 20.377 22.817 19.689 209 HE1 HIS 14 HE1 HIS 14 22.673 22.239 23.216 210 H GLN 15 HN GLN 15 21.776 27.103 23.258 211 HA GLN 15 HA GLN 15 22.356 29.781 22.126 212 HB2 GLN 15 HB2 GLN 15 21.548 29.089 24.994 213 HB3 GLN 15 HB1 GLN 15 22.261 30.622 24.521 214 HG2 GLN 15 HG2 GLN 15 19.574 29.507 23.666 215 HG3 GLN 15 HG1 GLN 15 19.850 30.871 24.721 216 HE21 GLN 15 HE21 GLN 15 18.262 30.784 22.277 217 HE22 GLN 15 HE22 GLN 15 18.958 31.940 21.166 218 H LYS 16 HN LYS 16 24.467 29.935 21.855 219 HA LYS 16 HA LYS 16 26.321 28.263 23.485 220 HB2 LYS 16 HB2 LYS 16 26.267 27.749 21.067 221 HB3 LYS 16 HB1 LYS 16 26.684 29.428 20.691 222 HG2 LYS 16 HG2 LYS 16 28.855 29.191 21.791 223 HG3 LYS 16 HG1 LYS 16 28.411 27.598 22.413 224 HD2 LYS 16 HD2 LYS 16 28.274 26.756 20.052 225 HD3 LYS 16 HD1 LYS 16 28.820 28.358 19.492 226 HE2 LYS 16 HE2 LYS 16 30.890 28.123 20.813 227 HE3 LYS 16 HE1 LYS 16 30.347 26.542 21.410 228 HZ1 LYS 16 HZ1 LYS 16 31.875 26.326 19.593 229 HZ2 LYS 16 HZ2 LYS 16 30.360 25.741 19.155 230 HZ3 LYS 16 HZ3 LYS 16 30.878 27.239 18.593 231 HN1 NH2 17 H2 NH2 17 28.314 30.971 24.548 232 HN2 NH2 17 H1 NH2 17 28.145 29.233 24.406 Start of MODEL 10 1 H1 ACE 0 H1 ACE 0 33.551 12.537 22.092 2 H2 ACE 0 H2 ACE 0 33.298 13.216 23.707 3 H3 ACE 0 H3 ACE 0 33.645 11.478 23.516 4 H ASP 1 HN ASP 1 31.697 12.297 20.994 5 HA ASP 1 HA ASP 1 29.594 11.993 20.354 6 HB2 ASP 1 HB2 ASP 1 29.294 10.357 22.906 7 HB3 ASP 1 HB1 ASP 1 28.049 10.519 21.679 8 H ALA 2 HN ALA 2 27.270 12.499 20.825 9 HA ALA 2 HA ALA 2 26.647 14.275 23.039 10 HB1 ALA 2 HB1 ALA 2 26.275 16.285 21.649 11 HB2 ALA 2 HB2 ALA 2 27.981 15.799 21.599 12 HB3 ALA 2 HB3 ALA 2 26.916 15.410 20.236 13 H GLU 3 HN GLU 3 25.790 12.796 19.935 14 HA GLU 3 HA GLU 3 23.083 13.700 19.918 15 HB2 GLU 3 HB2 GLU 3 24.346 11.549 18.197 16 HB3 GLU 3 HB1 GLU 3 22.853 12.437 17.897 17 HG2 GLU 3 HG2 GLU 3 24.124 13.797 16.629 18 HG3 GLU 3 HG1 GLU 3 24.586 14.551 18.141 19 H PHE 4 HN PHE 4 24.361 11.395 21.909 20 HA PHE 4 HA PHE 4 22.184 9.541 22.183 21 HB2 PHE 4 HB2 PHE 4 23.057 9.444 24.561 22 HB3 PHE 4 HB1 PHE 4 24.198 9.046 23.297 23 HD1 PHE 4 HD1 PHE 4 23.148 12.018 25.410 24 HD2 PHE 4 HD2 PHE 4 26.345 9.957 23.373 25 HE1 PHE 4 HE1 PHE 4 24.765 13.679 26.261 26 HE2 PHE 4 HE2 PHE 4 27.966 11.587 24.302 27 HZ PHE 4 HZ PHE 4 27.187 13.461 25.714 28 H GLY 5 HN GLY 5 22.436 12.959 22.720 29 HA2 GLY 5 HA2 GLY 5 19.680 13.034 23.788 30 HA3 GLY 5 HA1 GLY 5 20.969 13.892 24.653 31 H HIS 6 HN HIS 6 21.963 14.130 21.486 32 HA HIS 6 HA HIS 6 20.599 16.743 21.145 33 HB2 HIS 6 HB2 HIS 6 22.961 17.000 21.365 34 HB3 HIS 6 HB1 HIS 6 23.285 15.784 20.135 35 HD2 HIS 6 HD2 HIS 6 22.897 16.428 17.554 36 HE1 HIS 6 HE1 HIS 6 22.227 20.574 18.126 37 HE2 HIS 6 HE2 HIS 6 22.660 18.757 16.410 38 H ASP 7 HN ASP 7 18.896 16.578 20.025 39 HA ASP 7 HA ASP 7 19.349 16.096 17.138 40 HB2 ASP 7 HB2 ASP 7 16.971 16.285 16.793 41 HB3 ASP 7 HB1 ASP 7 17.303 14.979 17.921 42 H SER 8 HN SER 8 18.450 18.073 15.865 43 HA SER 8 HA SER 8 20.467 19.816 16.363 44 HB2 SER 8 HB2 SER 8 18.052 20.444 14.667 45 HB3 SER 8 HB1 SER 8 19.649 21.188 14.564 46 HG SER 8 HG SER 8 19.144 19.424 13.068 47 H GLY 9 HN GLY 9 17.026 20.589 17.157 48 HA2 GLY 9 HA2 GLY 9 16.251 21.836 18.870 49 HA3 GLY 9 HA1 GLY 9 17.921 21.991 19.438 50 H PHE 10 HN PHE 10 17.363 23.339 16.277 51 HA PHE 10 HA PHE 10 18.372 25.847 17.204 52 HB2 PHE 10 HB2 PHE 10 18.287 26.406 14.757 53 HB3 PHE 10 HB1 PHE 10 19.197 24.980 15.207 54 HD1 PHE 10 HD1 PHE 10 15.678 25.891 14.105 55 HD2 PHE 10 HD2 PHE 10 18.920 23.065 13.938 56 HE1 PHE 10 HE1 PHE 10 14.356 24.469 12.591 57 HE2 PHE 10 HE2 PHE 10 17.591 21.633 12.413 58 HZ PHE 10 HZ PHE 10 15.303 22.327 11.732 59 H GLU 11 HN GLU 11 15.075 24.950 17.016 60 HA GLU 11 HA GLU 11 14.150 27.562 17.686 61 HB2 GLU 11 HB2 GLU 11 14.424 28.012 15.247 62 HB3 GLU 11 HB1 GLU 11 13.424 26.602 14.881 63 HG2 GLU 11 HG2 GLU 11 11.539 27.712 16.175 64 HG3 GLU 11 HG1 GLU 11 12.577 29.122 16.387 65 H VAL 12 HN VAL 12 12.921 24.721 15.827 66 HA VAL 12 HA VAL 12 11.131 23.806 17.919 67 HB VAL 12 HB VAL 12 10.937 22.935 15.632 68 HG11 VAL 12 HG11 VAL 12 12.574 21.390 14.669 69 HG12 VAL 12 HG12 VAL 12 13.334 22.969 14.952 70 HG13 VAL 12 HG13 VAL 12 13.637 21.620 16.060 71 HG21 VAL 12 HG21 VAL 12 10.784 20.549 16.172 72 HG22 VAL 12 HG22 VAL 12 11.795 20.780 17.609 73 HG23 VAL 12 HG23 VAL 12 10.190 21.537 17.519 74 H ARG 13 HN ARG 13 11.772 22.900 19.833 75 HA ARG 13 HA ARG 13 14.546 23.187 20.592 76 HB2 ARG 13 HB2 ARG 13 12.200 21.931 22.082 77 HB3 ARG 13 HB1 ARG 13 13.743 22.395 22.783 78 HG2 ARG 13 HG2 ARG 13 11.572 24.231 21.726 79 HG3 ARG 13 HG1 ARG 13 12.197 24.081 23.367 80 HD2 ARG 13 HD2 ARG 13 14.479 24.840 22.300 81 HD3 ARG 13 HD1 ARG 13 13.487 25.382 20.951 82 HE ARG 13 HE ARG 13 13.339 26.326 23.789 83 HH11 ARG 13 HH11 ARG 13 12.567 27.017 20.370 84 HH12 ARG 13 HH12 ARG 13 12.095 28.663 20.731 85 HH21 ARG 13 HH21 ARG 13 12.749 28.447 24.162 86 HH22 ARG 13 HH22 ARG 13 12.217 29.471 22.846 87 H HIS 14 HN HIS 14 15.460 21.298 22.035 88 HA HIS 14 HA HIS 14 15.870 18.801 20.711 89 HB2 HIS 14 HB2 HIS 14 15.980 19.788 23.583 90 HB3 HIS 14 HB1 HIS 14 16.078 18.069 23.230 91 HD1 HIS 14 HD1 HIS 14 18.501 17.490 23.637 92 HD2 HIS 14 HD2 HIS 14 17.960 20.904 21.264 93 HE1 HIS 14 HE1 HIS 14 20.803 18.173 22.828 94 H GLN 15 HN GLN 15 14.370 17.276 20.270 95 HA GLN 15 HA GLN 15 11.665 17.576 21.391 96 HB2 GLN 15 HB2 GLN 15 12.749 15.824 19.152 97 HB3 GLN 15 HB1 GLN 15 11.050 15.921 19.657 98 HG2 GLN 15 HG2 GLN 15 11.060 18.377 19.182 99 HG3 GLN 15 HG1 GLN 15 12.711 18.226 18.581 100 HE21 GLN 15 HE21 GLN 15 12.962 16.374 16.819 101 HE22 GLN 15 HE22 GLN 15 11.726 16.394 15.580 102 H LYS 16 HN LYS 16 10.637 16.094 22.637 103 HA LYS 16 HA LYS 16 11.905 13.575 23.387 104 HB2 LYS 16 HB2 LYS 16 13.087 15.278 24.762 105 HB3 LYS 16 HB1 LYS 16 11.552 15.786 25.470 106 HG2 LYS 16 HG2 LYS 16 11.235 13.553 26.448 107 HG3 LYS 16 HG1 LYS 16 12.662 12.947 25.585 108 HD2 LYS 16 HD2 LYS 16 14.064 14.594 26.877 109 HD3 LYS 16 HD1 LYS 16 12.622 14.993 27.839 110 HE2 LYS 16 HE2 LYS 16 12.441 12.672 28.583 111 HE3 LYS 16 HE1 LYS 16 13.759 12.182 27.500 112 HZ1 LYS 16 HZ1 LYS 16 14.513 12.439 29.747 113 HZ2 LYS 16 HZ2 LYS 16 15.248 13.574 28.748 114 HZ3 LYS 16 HZ3 LYS 16 14.003 14.041 29.778 115 HN1 NH2 17 H2 NH2 17 8.186 14.498 24.932 116 HN2 NH2 17 H1 NH2 17 9.560 15.517 25.304 117 H1 ACE 0 H1 ACE 0 29.414 11.944 14.887 118 H2 ACE 0 H2 ACE 0 30.835 11.044 15.455 119 H3 ACE 0 H3 ACE 0 29.216 10.674 16.102 120 H ASP 1 HN ASP 1 28.912 13.822 15.927 121 HA ASP 1 HA ASP 1 29.150 14.272 18.682 122 HB2 ASP 1 HB2 ASP 1 31.662 14.629 17.573 123 HB3 ASP 1 HB1 ASP 1 30.992 16.248 17.447 124 H ALA 2 HN ALA 2 28.688 16.572 19.234 125 HA ALA 2 HA ALA 2 27.566 18.337 17.206 126 HB1 ALA 2 HB1 ALA 2 25.370 18.514 18.233 127 HB2 ALA 2 HB2 ALA 2 25.646 16.850 17.684 128 HB3 ALA 2 HB3 ALA 2 25.770 17.256 19.412 129 H GLU 3 HN GLU 3 29.061 17.721 20.208 130 HA GLU 3 HA GLU 3 28.163 19.763 21.889 131 HB2 GLU 3 HB2 GLU 3 29.340 17.533 22.293 132 HB3 GLU 3 HB1 GLU 3 30.850 18.384 22.034 133 HG2 GLU 3 HG2 GLU 3 28.765 19.309 24.072 134 HG3 GLU 3 HG1 GLU 3 29.877 17.998 24.437 135 H PHE 4 HN PHE 4 30.361 20.039 19.227 136 HA PHE 4 HA PHE 4 31.808 22.398 19.957 137 HB2 PHE 4 HB2 PHE 4 32.078 22.585 17.492 138 HB3 PHE 4 HB1 PHE 4 32.478 20.998 18.124 139 HD1 PHE 4 HD1 PHE 4 30.033 22.925 16.088 140 HD2 PHE 4 HD2 PHE 4 31.132 19.017 17.549 141 HE1 PHE 4 HE1 PHE 4 28.452 21.873 14.493 142 HE2 PHE 4 HE2 PHE 4 29.631 17.979 15.884 143 HZ PHE 4 HZ PHE 4 28.251 19.396 14.387 144 H GLY 5 HN GLY 5 28.526 21.841 18.860 145 HA2 GLY 5 HA2 GLY 5 27.932 24.767 18.835 146 HA3 GLY 5 HA1 GLY 5 27.191 23.579 17.731 147 H HIS 6 HN HIS 6 27.544 21.928 20.601 148 HA HIS 6 HA HIS 6 24.815 22.659 21.563 149 HB2 HIS 6 HB2 HIS 6 24.761 20.456 20.568 150 HB3 HIS 6 HB1 HIS 6 26.212 19.966 21.398 151 HD2 HIS 6 HD2 HIS 6 26.087 19.526 24.092 152 HE1 HIS 6 HE1 HIS 6 21.859 19.369 24.324 153 HE2 HIS 6 HE2 HIS 6 24.026 18.939 25.574 154 H ASP 7 HN ASP 7 24.897 23.733 23.346 155 HA ASP 7 HA ASP 7 26.541 22.682 25.596 156 HB2 ASP 7 HB2 ASP 7 26.277 24.852 26.679 157 HB3 ASP 7 HB1 ASP 7 27.132 25.009 25.147 158 H SER 8 HN SER 8 23.425 23.273 24.199 159 HA SER 8 HA SER 8 21.956 21.613 25.936 160 HB2 SER 8 HB2 SER 8 20.477 23.306 26.975 161 HB3 SER 8 HB1 SER 8 22.119 23.333 27.613 162 HG SER 8 HG SER 8 21.531 25.423 27.232 163 H GLY 9 HN GLY 9 19.519 23.515 25.359 164 HA2 GLY 9 HA2 GLY 9 18.757 24.234 23.027 165 HA3 GLY 9 HA1 GLY 9 19.136 22.574 22.555 166 H PHE 10 HN PHE 10 17.995 22.729 25.752 167 HA PHE 10 HA PHE 10 15.460 21.487 25.228 168 HB2 PHE 10 HB2 PHE 10 15.337 21.740 27.812 169 HB3 PHE 10 HB1 PHE 10 16.453 20.654 27.043 170 HD1 PHE 10 HD1 PHE 10 16.988 24.379 27.540 171 HD2 PHE 10 HD2 PHE 10 18.116 20.361 28.616 172 HE1 PHE 10 HE1 PHE 10 18.872 25.259 28.881 173 HE2 PHE 10 HE2 PHE 10 20.032 21.247 29.905 174 HZ PHE 10 HZ PHE 10 20.398 23.702 30.066 175 H GLU 11 HN GLU 11 14.619 23.544 27.742 176 HA GLU 11 HA GLU 11 12.599 24.658 26.105 177 HB2 GLU 11 HB2 GLU 11 11.705 25.652 28.015 178 HB3 GLU 11 HB1 GLU 11 12.331 24.088 28.493 179 HG2 GLU 11 HG2 GLU 11 13.525 26.828 29.079 180 HG3 GLU 11 HG1 GLU 11 12.787 25.716 30.228 181 H VAL 12 HN VAL 12 15.724 26.032 27.027 182 HA VAL 12 HA VAL 12 15.154 28.320 25.212 183 HB VAL 12 HB VAL 12 16.369 28.963 27.191 184 HG11 VAL 12 HG11 VAL 12 18.614 28.205 27.754 185 HG12 VAL 12 HG12 VAL 12 17.483 26.851 27.825 186 HG13 VAL 12 HG13 VAL 12 18.579 27.011 26.451 187 HG21 VAL 12 HG21 VAL 12 18.374 29.976 26.117 188 HG22 VAL 12 HG22 VAL 12 18.134 28.950 24.707 189 HG23 VAL 12 HG23 VAL 12 16.897 30.149 25.151 190 H ARG 13 HN ARG 13 15.846 28.244 23.127 191 HA ARG 13 HA ARG 13 16.634 25.688 21.996 192 HB2 ARG 13 HB2 ARG 13 16.566 26.895 19.858 193 HB3 ARG 13 HB1 ARG 13 15.087 27.112 20.760 194 HG2 ARG 13 HG2 ARG 13 15.500 29.382 21.196 195 HG3 ARG 13 HG1 ARG 13 17.255 29.217 21.022 196 HD2 ARG 13 HD2 ARG 13 16.970 28.737 18.617 197 HD3 ARG 13 HD1 ARG 13 15.235 29.106 18.766 198 HE ARG 13 HE ARG 13 16.452 31.325 19.809 199 HH11 ARG 13 HH11 ARG 13 16.803 29.622 16.692 200 HH12 ARG 13 HH12 ARG 13 17.329 31.061 15.850 201 HH21 ARG 13 HH21 ARG 13 17.115 33.170 18.648 202 HH22 ARG 13 HH22 ARG 13 17.520 33.049 16.955 203 H HIS 14 HN HIS 14 18.426 25.440 20.486 204 HA HIS 14 HA HIS 14 21.030 26.152 21.228 205 HB2 HIS 14 HB2 HIS 14 19.681 25.274 18.701 206 HB3 HIS 14 HB1 HIS 14 21.264 26.016 18.544 207 HD1 HIS 14 HD1 HIS 14 23.254 24.473 18.879 208 HD2 HIS 14 HD2 HIS 14 19.658 23.044 20.504 209 HE1 HIS 14 HE1 HIS 14 23.701 22.091 19.634 210 H GLN 15 HN GLN 15 22.183 27.885 21.149 211 HA GLN 15 HA GLN 15 22.042 30.080 19.377 212 HB2 GLN 15 HB2 GLN 15 21.134 31.808 20.782 213 HB3 GLN 15 HB1 GLN 15 19.932 30.549 20.647 214 HG2 GLN 15 HG2 GLN 15 19.822 31.130 22.897 215 HG3 GLN 15 HG1 GLN 15 20.783 29.659 22.913 216 HE21 GLN 15 HE21 GLN 15 22.122 29.931 24.672 217 HE22 GLN 15 HE22 GLN 15 23.199 31.294 24.884 218 H LYS 16 HN LYS 16 23.778 31.538 19.769 219 HA LYS 16 HA LYS 16 25.457 31.312 22.087 220 HB2 LYS 16 HB2 LYS 16 27.483 30.475 20.850 221 HB3 LYS 16 HB1 LYS 16 26.266 29.283 21.274 222 HG2 LYS 16 HG2 LYS 16 25.422 29.264 18.940 223 HG3 LYS 16 HG1 LYS 16 26.637 30.470 18.492 224 HD2 LYS 16 HD2 LYS 16 28.439 28.865 19.178 225 HD3 LYS 16 HD1 LYS 16 27.190 27.679 19.590 226 HE2 LYS 16 HE2 LYS 16 28.027 27.118 17.412 227 HE3 LYS 16 HE1 LYS 16 26.388 27.763 17.213 228 HZ1 LYS 16 HZ1 LYS 16 27.893 28.640 15.585 229 HZ2 LYS 16 HZ2 LYS 16 27.349 29.869 16.596 230 HZ3 LYS 16 HZ3 LYS 16 28.901 29.251 16.785 231 HN1 NH2 17 H2 NH2 17 26.071 34.587 21.120 232 HN2 NH2 17 H1 NH2 17 25.455 33.457 22.309 Start of MODEL 11 1 H1 ACE 0 H1 ACE 0 31.489 13.071 19.205 2 H2 ACE 0 H2 ACE 0 33.044 13.327 20.022 3 H3 ACE 0 H3 ACE 0 32.401 11.677 19.815 4 H ASP 1 HN ASP 1 30.203 14.263 20.615 5 HA ASP 1 HA ASP 1 29.512 13.166 23.198 6 HB2 ASP 1 HB2 ASP 1 31.653 14.463 23.626 7 HB3 ASP 1 HB1 ASP 1 30.829 15.910 23.087 8 H ALA 2 HN ALA 2 27.583 13.841 23.865 9 HA ALA 2 HA ALA 2 25.732 15.026 24.236 10 HB1 ALA 2 HB1 ALA 2 25.021 16.997 23.149 11 HB2 ALA 2 HB2 ALA 2 26.764 17.142 23.455 12 HB3 ALA 2 HB3 ALA 2 26.160 16.797 21.829 13 H GLU 3 HN GLU 3 26.430 13.226 21.420 14 HA GLU 3 HA GLU 3 24.083 13.540 19.950 15 HB2 GLU 3 HB2 GLU 3 25.814 11.037 20.040 16 HB3 GLU 3 HB1 GLU 3 24.677 11.479 18.790 17 HG2 GLU 3 HG2 GLU 3 26.670 12.124 17.825 18 HG3 GLU 3 HG1 GLU 3 26.047 13.643 18.465 19 H PHE 4 HN PHE 4 24.509 11.664 22.828 20 HA PHE 4 HA PHE 4 22.570 9.652 22.573 21 HB2 PHE 4 HB2 PHE 4 22.620 9.881 25.168 22 HB3 PHE 4 HB1 PHE 4 24.066 9.414 24.295 23 HD1 PHE 4 HD1 PHE 4 22.405 12.476 25.751 24 HD2 PHE 4 HD2 PHE 4 26.090 10.560 24.581 25 HE1 PHE 4 HE1 PHE 4 23.695 14.347 26.733 26 HE2 PHE 4 HE2 PHE 4 27.373 12.430 25.570 27 HZ PHE 4 HZ PHE 4 26.186 14.319 26.651 28 H GLY 5 HN GLY 5 21.986 13.072 22.849 29 HA2 GLY 5 HA2 GLY 5 19.105 12.486 22.781 30 HA3 GLY 5 HA1 GLY 5 19.660 13.539 24.084 31 H HIS 6 HN HIS 6 21.579 13.914 21.232 32 HA HIS 6 HA HIS 6 20.380 16.571 20.870 33 HB2 HIS 6 HB2 HIS 6 22.720 16.568 21.256 34 HB3 HIS 6 HB1 HIS 6 22.999 15.385 19.976 35 HD2 HIS 6 HD2 HIS 6 22.862 16.199 17.439 36 HE1 HIS 6 HE1 HIS 6 22.859 20.358 18.203 37 HE2 HIS 6 HE2 HIS 6 23.116 18.582 16.421 38 H ASP 7 HN ASP 7 18.707 16.615 19.669 39 HA ASP 7 HA ASP 7 19.289 16.312 16.777 40 HB2 ASP 7 HB2 ASP 7 17.043 16.947 16.315 41 HB3 ASP 7 HB1 ASP 7 16.944 15.658 17.502 42 H SER 8 HN SER 8 18.696 18.558 15.708 43 HA SER 8 HA SER 8 20.682 20.302 16.870 44 HB2 SER 8 HB2 SER 8 19.111 20.299 14.284 45 HB3 SER 8 HB1 SER 8 20.265 21.577 14.721 46 HG SER 8 HG SER 8 21.050 19.582 13.531 47 H GLY 9 HN GLY 9 17.162 20.438 16.825 48 HA2 GLY 9 HA2 GLY 9 15.750 21.796 17.979 49 HA3 GLY 9 HA1 GLY 9 17.101 21.787 19.118 50 H PHE 10 HN PHE 10 16.778 23.512 15.982 51 HA PHE 10 HA PHE 10 18.267 25.728 16.981 52 HB2 PHE 10 HB2 PHE 10 17.815 26.497 14.531 53 HB3 PHE 10 HB1 PHE 10 18.799 25.086 14.858 54 HD1 PHE 10 HD1 PHE 10 15.203 25.989 14.113 55 HD2 PHE 10 HD2 PHE 10 18.348 23.055 13.789 56 HE1 PHE 10 HE1 PHE 10 13.668 24.473 12.892 57 HE2 PHE 10 HE2 PHE 10 16.814 21.556 12.550 58 HZ PHE 10 HZ PHE 10 14.474 22.247 12.115 59 H GLU 11 HN GLU 11 14.819 25.377 16.994 60 HA GLU 11 HA GLU 11 14.435 28.217 17.614 61 HB2 GLU 11 HB2 GLU 11 14.399 28.256 15.167 62 HB3 GLU 11 HB1 GLU 11 13.204 26.956 15.127 63 HG2 GLU 11 HG2 GLU 11 11.557 28.410 16.247 64 HG3 GLU 11 HG1 GLU 11 12.748 29.693 16.397 65 H VAL 12 HN VAL 12 12.441 25.496 16.439 66 HA VAL 12 HA VAL 12 11.128 24.940 18.973 67 HB VAL 12 HB VAL 12 10.219 24.057 16.893 68 HG11 VAL 12 HG11 VAL 12 11.283 22.369 15.508 69 HG12 VAL 12 HG12 VAL 12 12.313 23.805 15.536 70 HG13 VAL 12 HG13 VAL 12 12.740 22.379 16.506 71 HG21 VAL 12 HG21 VAL 12 9.914 21.747 17.525 72 HG22 VAL 12 HG22 VAL 12 11.363 21.782 18.550 73 HG23 VAL 12 HG23 VAL 12 9.942 22.756 18.981 74 H ARG 13 HN ARG 13 12.160 24.045 20.726 75 HA ARG 13 HA ARG 13 15.029 23.744 20.680 76 HB2 ARG 13 HB2 ARG 13 14.733 23.190 23.075 77 HB3 ARG 13 HB1 ARG 13 14.096 24.732 22.553 78 HG2 ARG 13 HG2 ARG 13 12.657 23.750 24.194 79 HG3 ARG 13 HG1 ARG 13 11.802 23.928 22.666 80 HD2 ARG 13 HD2 ARG 13 11.980 21.546 22.228 81 HD3 ARG 13 HD1 ARG 13 13.047 21.322 23.626 82 HE ARG 13 HE ARG 13 10.131 21.897 23.648 83 HH11 ARG 13 HH11 ARG 13 13.036 21.105 25.568 84 HH12 ARG 13 HH12 ARG 13 12.104 20.767 27.007 85 HH21 ARG 13 HH21 ARG 13 8.993 21.480 25.555 86 HH22 ARG 13 HH22 ARG 13 9.838 20.978 26.997 87 H HIS 14 HN HIS 14 15.572 21.540 22.348 88 HA HIS 14 HA HIS 14 15.845 19.458 20.512 89 HB2 HIS 14 HB2 HIS 14 16.005 19.636 23.520 90 HB3 HIS 14 HB1 HIS 14 15.938 18.048 22.779 91 HD1 HIS 14 HD1 HIS 14 18.310 17.370 23.496 92 HD2 HIS 14 HD2 HIS 14 18.088 20.726 20.983 93 HE1 HIS 14 HE1 HIS 14 20.676 17.826 22.694 94 H GLN 15 HN GLN 15 14.739 17.649 19.977 95 HA GLN 15 HA GLN 15 12.088 17.068 21.210 96 HB2 GLN 15 HB2 GLN 15 12.821 17.317 18.261 97 HB3 GLN 15 HB1 GLN 15 11.361 16.497 18.848 98 HG2 GLN 15 HG2 GLN 15 10.607 18.562 19.955 99 HG3 GLN 15 HG1 GLN 15 12.036 19.413 19.367 100 HE21 GLN 15 HE21 GLN 15 12.365 19.228 16.848 101 HE22 GLN 15 HE22 GLN 15 10.915 19.482 15.904 102 H LYS 16 HN LYS 16 12.512 15.238 22.242 103 HA LYS 16 HA LYS 16 13.930 13.011 20.884 104 HB2 LYS 16 HB2 LYS 16 15.384 12.705 22.776 105 HB3 LYS 16 HB1 LYS 16 15.507 14.382 22.254 106 HG2 LYS 16 HG2 LYS 16 13.851 14.979 24.102 107 HG3 LYS 16 HG1 LYS 16 14.020 13.314 24.688 108 HD2 LYS 16 HD2 LYS 16 16.423 13.619 25.017 109 HD3 LYS 16 HD1 LYS 16 16.354 15.245 24.298 110 HE2 LYS 16 HE2 LYS 16 14.927 16.048 26.090 111 HE3 LYS 16 HE1 LYS 16 14.816 14.424 26.791 112 HZ1 LYS 16 HZ1 LYS 16 16.416 15.772 27.932 113 HZ2 LYS 16 HZ2 LYS 16 17.180 14.482 27.171 114 HZ3 LYS 16 HZ3 LYS 16 17.277 16.026 26.510 115 HN1 NH2 17 H2 NH2 17 10.655 12.385 23.122 116 HN2 NH2 17 H1 NH2 17 11.108 13.948 22.475 117 H1 ACE 0 H1 ACE 0 30.971 13.409 13.889 118 H2 ACE 0 H2 ACE 0 29.900 12.070 14.347 119 H3 ACE 0 H3 ACE 0 29.244 13.537 13.575 120 H ASP 1 HN ASP 1 31.445 14.914 15.471 121 HA ASP 1 HA ASP 1 30.314 14.770 18.096 122 HB2 ASP 1 HB2 ASP 1 32.619 15.546 17.640 123 HB3 ASP 1 HB1 ASP 1 31.968 16.979 16.835 124 H ALA 2 HN ALA 2 28.928 16.224 19.138 125 HA ALA 2 HA ALA 2 27.333 18.110 17.449 126 HB1 ALA 2 HB1 ALA 2 25.489 17.623 19.053 127 HB2 ALA 2 HB2 ALA 2 26.006 16.192 18.134 128 HB3 ALA 2 HB3 ALA 2 26.510 16.369 19.797 129 H GLU 3 HN GLU 3 29.095 17.561 20.471 130 HA GLU 3 HA GLU 3 28.156 19.700 22.016 131 HB2 GLU 3 HB2 GLU 3 29.252 17.630 22.722 132 HB3 GLU 3 HB1 GLU 3 30.806 18.238 22.166 133 HG2 GLU 3 HG2 GLU 3 29.039 19.603 24.262 134 HG3 GLU 3 HG1 GLU 3 30.205 18.353 24.668 135 H PHE 4 HN PHE 4 30.470 19.787 19.387 136 HA PHE 4 HA PHE 4 31.898 22.149 19.920 137 HB2 PHE 4 HB2 PHE 4 32.384 22.129 17.616 138 HB3 PHE 4 HB1 PHE 4 32.153 20.448 18.036 139 HD1 PHE 4 HD1 PHE 4 29.926 19.298 17.398 140 HD2 PHE 4 HD2 PHE 4 31.030 23.217 15.983 141 HE1 PHE 4 HE1 PHE 4 28.134 19.197 15.668 142 HE2 PHE 4 HE2 PHE 4 29.255 23.087 14.262 143 HZ PHE 4 HZ PHE 4 27.813 21.075 14.098 144 H GLY 5 HN GLY 5 28.589 21.664 18.870 145 HA2 GLY 5 HA2 GLY 5 28.018 24.583 18.883 146 HA3 GLY 5 HA1 GLY 5 27.397 23.484 17.627 147 H HIS 6 HN HIS 6 27.684 22.187 20.863 148 HA HIS 6 HA HIS 6 24.832 22.719 21.494 149 HB2 HIS 6 HB2 HIS 6 24.795 20.480 20.605 150 HB3 HIS 6 HB1 HIS 6 26.230 20.033 21.477 151 HD2 HIS 6 HD2 HIS 6 26.053 19.751 24.211 152 HE1 HIS 6 HE1 HIS 6 21.900 18.920 24.160 153 HE2 HIS 6 HE2 HIS 6 24.021 18.831 25.554 154 H ASP 7 HN ASP 7 24.851 23.867 23.282 155 HA ASP 7 HA ASP 7 26.543 22.955 25.561 156 HB2 ASP 7 HB2 ASP 7 26.022 24.956 26.701 157 HB3 ASP 7 HB1 ASP 7 26.587 25.419 25.101 158 H SER 8 HN SER 8 23.264 23.526 24.295 159 HA SER 8 HA SER 8 22.218 21.197 25.492 160 HB2 SER 8 HB2 SER 8 20.583 22.093 27.007 161 HB3 SER 8 HB1 SER 8 22.212 22.409 27.572 162 HG SER 8 HG SER 8 21.043 24.256 27.858 163 H GLY 9 HN GLY 9 20.442 24.279 24.927 164 HA2 GLY 9 HA2 GLY 9 18.692 24.676 23.472 165 HA3 GLY 9 HA1 GLY 9 19.117 23.229 22.515 166 H PHE 10 HN PHE 10 18.464 23.746 25.968 167 HA PHE 10 HA PHE 10 17.148 21.255 26.329 168 HB2 PHE 10 HB2 PHE 10 18.740 22.573 27.843 169 HB3 PHE 10 HB1 PHE 10 17.398 23.577 28.286 170 HD1 PHE 10 HD1 PHE 10 18.605 20.030 28.148 171 HD2 PHE 10 HD2 PHE 10 15.970 22.847 30.059 172 HE1 PHE 10 HE1 PHE 10 18.041 18.340 29.875 173 HE2 PHE 10 HE2 PHE 10 15.396 21.160 31.778 174 HZ PHE 10 HZ PHE 10 16.411 18.888 31.665 175 H GLU 11 HN GLU 11 15.535 23.769 28.135 176 HA GLU 11 HA GLU 11 13.079 23.565 26.496 177 HB2 GLU 11 HB2 GLU 11 11.884 24.485 28.224 178 HB3 GLU 11 HB1 GLU 11 12.975 23.365 29.018 179 HG2 GLU 11 HG2 GLU 11 13.340 26.402 28.898 180 HG3 GLU 11 HG1 GLU 11 12.606 25.513 30.220 181 H VAL 12 HN VAL 12 15.680 25.758 27.416 182 HA VAL 12 HA VAL 12 15.180 27.868 25.531 183 HB VAL 12 HB VAL 12 16.886 27.763 27.422 184 HG11 VAL 12 HG11 VAL 12 19.056 26.720 27.043 185 HG12 VAL 12 HG12 VAL 12 17.789 25.493 26.975 186 HG13 VAL 12 HG13 VAL 12 18.532 26.087 25.475 187 HG21 VAL 12 HG21 VAL 12 18.591 29.057 26.281 188 HG22 VAL 12 HG22 VAL 12 18.019 28.503 24.701 189 HG23 VAL 12 HG23 VAL 12 16.977 29.523 25.720 190 H ARG 13 HN ARG 13 16.375 27.951 23.369 191 HA ARG 13 HA ARG 13 16.579 25.252 22.096 192 HB2 ARG 13 HB2 ARG 13 15.924 26.184 20.041 193 HB3 ARG 13 HB1 ARG 13 14.726 26.651 21.218 194 HG2 ARG 13 HG2 ARG 13 17.003 28.504 20.433 195 HG3 ARG 13 HG1 ARG 13 15.580 28.357 19.435 196 HD2 ARG 13 HD2 ARG 13 15.478 29.184 22.360 197 HD3 ARG 13 HD1 ARG 13 15.570 30.301 20.994 198 HE ARG 13 HE ARG 13 13.430 28.537 20.489 199 HH11 ARG 13 HH11 ARG 13 14.239 31.117 22.792 200 HH12 ARG 13 HH12 ARG 13 12.579 31.630 22.972 201 HH21 ARG 13 HH21 ARG 13 11.289 29.228 20.741 202 HH22 ARG 13 HH22 ARG 13 10.907 30.554 21.818 203 H HIS 14 HN HIS 14 18.188 25.144 20.300 204 HA HIS 14 HA HIS 14 20.818 26.138 20.905 205 HB2 HIS 14 HB2 HIS 14 19.479 24.878 18.499 206 HB3 HIS 14 HB1 HIS 14 21.028 25.662 18.304 207 HD1 HIS 14 HD1 HIS 14 23.030 24.178 18.623 208 HD2 HIS 14 HD2 HIS 14 19.553 22.770 20.502 209 HE1 HIS 14 HE1 HIS 14 23.592 21.893 19.565 210 H GLN 15 HN GLN 15 21.783 28.008 20.349 211 HA GLN 15 HA GLN 15 20.483 29.917 18.494 212 HB2 GLN 15 HB2 GLN 15 21.205 30.405 21.416 213 HB3 GLN 15 HB1 GLN 15 21.019 31.713 20.257 214 HG2 GLN 15 HG2 GLN 15 18.825 29.726 20.959 215 HG3 GLN 15 HG1 GLN 15 18.998 31.326 21.651 216 HE21 GLN 15 HE21 GLN 15 17.801 29.535 18.889 217 HE22 GLN 15 HE22 GLN 15 17.222 30.915 17.990 218 H LYS 16 HN LYS 16 21.885 31.574 17.783 219 HA LYS 16 HA LYS 16 24.580 30.567 17.302 220 HB2 LYS 16 HB2 LYS 16 22.993 32.947 16.254 221 HB3 LYS 16 HB1 LYS 16 24.626 32.521 15.709 222 HG2 LYS 16 HG2 LYS 16 23.880 30.356 14.911 223 HG3 LYS 16 HG1 LYS 16 22.257 30.596 15.559 224 HD2 LYS 16 HD2 LYS 16 22.066 32.636 14.019 225 HD3 LYS 16 HD1 LYS 16 23.564 32.072 13.259 226 HE2 LYS 16 HE2 LYS 16 20.978 30.477 13.496 227 HE3 LYS 16 HE1 LYS 16 21.554 31.308 12.038 228 HZ1 LYS 16 HZ1 LYS 16 22.075 28.982 11.999 229 HZ2 LYS 16 HZ2 LYS 16 23.482 29.902 12.044 230 HZ3 LYS 16 HZ3 LYS 16 22.948 29.115 13.430 231 HN1 NH2 17 H2 NH2 17 26.594 32.855 19.074 232 HN2 NH2 17 H1 NH2 17 26.506 31.530 17.930 Start of MODEL 12 1 H1 ACE 0 H1 ACE 0 33.364 15.885 21.471 2 H2 ACE 0 H2 ACE 0 34.158 14.299 21.548 3 H3 ACE 0 H3 ACE 0 33.914 15.102 19.970 4 H ASP 1 HN ASP 1 31.280 15.577 22.049 5 HA ASP 1 HA ASP 1 29.478 13.918 20.595 6 HB2 ASP 1 HB2 ASP 1 30.842 12.243 22.086 7 HB3 ASP 1 HB1 ASP 1 30.009 12.981 23.438 8 H ALA 2 HN ALA 2 27.361 14.072 21.304 9 HA ALA 2 HA ALA 2 26.445 15.637 23.560 10 HB1 ALA 2 HB1 ALA 2 25.413 17.374 21.927 11 HB2 ALA 2 HB2 ALA 2 27.139 17.546 22.321 12 HB3 ALA 2 HB3 ALA 2 26.640 16.834 20.776 13 H GLU 3 HN GLU 3 25.929 13.669 20.711 14 HA GLU 3 HA GLU 3 23.202 14.245 20.352 15 HB2 GLU 3 HB2 GLU 3 24.659 11.848 19.222 16 HB3 GLU 3 HB1 GLU 3 23.186 12.608 18.629 17 HG2 GLU 3 HG2 GLU 3 24.679 13.537 17.171 18 HG3 GLU 3 HG1 GLU 3 24.714 14.774 18.426 19 H PHE 4 HN PHE 4 24.487 12.269 22.756 20 HA PHE 4 HA PHE 4 22.389 10.336 23.079 21 HB2 PHE 4 HB2 PHE 4 23.223 10.391 25.476 22 HB3 PHE 4 HB1 PHE 4 24.413 10.001 24.248 23 HD1 PHE 4 HD1 PHE 4 23.307 12.654 26.628 24 HD2 PHE 4 HD2 PHE 4 26.276 11.447 23.756 25 HE1 PHE 4 HE1 PHE 4 24.813 14.451 27.423 26 HE2 PHE 4 HE2 PHE 4 27.798 13.231 24.577 27 HZ PHE 4 HZ PHE 4 27.081 14.717 26.414 28 H GLY 5 HN GLY 5 22.688 13.781 23.800 29 HA2 GLY 5 HA2 GLY 5 19.903 13.855 24.882 30 HA3 GLY 5 HA1 GLY 5 21.215 14.949 25.375 31 H HIS 6 HN HIS 6 21.790 14.586 22.143 32 HA HIS 6 HA HIS 6 20.074 16.911 21.392 33 HB2 HIS 6 HB2 HIS 6 22.374 17.596 21.609 34 HB3 HIS 6 HB1 HIS 6 22.940 16.277 20.608 35 HD2 HIS 6 HD2 HIS 6 22.064 16.331 17.912 36 HE1 HIS 6 HE1 HIS 6 21.903 20.566 17.862 37 HE2 HIS 6 HE2 HIS 6 21.934 18.465 16.417 38 H ASP 7 HN ASP 7 18.672 16.525 19.938 39 HA ASP 7 HA ASP 7 18.942 14.298 17.972 40 HB2 ASP 7 HB2 ASP 7 16.569 14.142 18.144 41 HB3 ASP 7 HB1 ASP 7 17.200 14.122 19.791 42 H SER 8 HN SER 8 18.835 17.643 18.363 43 HA SER 8 HA SER 8 18.744 18.653 15.777 44 HB2 SER 8 HB2 SER 8 16.491 19.515 15.576 45 HB3 SER 8 HB1 SER 8 16.412 17.767 15.701 46 HG SER 8 HG SER 8 14.891 18.604 17.070 47 H GLY 9 HN GLY 9 17.803 21.157 16.079 48 HA2 GLY 9 HA2 GLY 9 17.591 22.508 18.373 49 HA3 GLY 9 HA1 GLY 9 19.321 22.214 18.373 50 H PHE 10 HN PHE 10 17.702 22.674 15.311 51 HA PHE 10 HA PHE 10 19.365 25.071 14.829 52 HB2 PHE 10 HB2 PHE 10 18.895 24.262 12.398 53 HB3 PHE 10 HB1 PHE 10 19.996 23.362 13.418 54 HD1 PHE 10 HD1 PHE 10 16.406 23.360 12.283 55 HD2 PHE 10 HD2 PHE 10 19.724 21.051 13.791 56 HE1 PHE 10 HE1 PHE 10 15.077 21.273 12.056 57 HE2 PHE 10 HE2 PHE 10 18.405 18.975 13.502 58 HZ PHE 10 HZ PHE 10 16.069 19.089 12.686 59 H GLU 11 HN GLU 11 16.032 24.238 15.182 60 HA GLU 11 HA GLU 11 15.077 26.883 14.632 61 HB2 GLU 11 HB2 GLU 11 15.261 26.214 12.305 62 HB3 GLU 11 HB1 GLU 11 14.420 24.687 12.618 63 HG2 GLU 11 HG2 GLU 11 12.350 25.876 13.116 64 HG3 GLU 11 HG1 GLU 11 13.173 27.438 13.010 65 H VAL 12 HN VAL 12 13.950 23.452 14.527 66 HA VAL 12 HA VAL 12 12.281 23.698 16.914 67 HB VAL 12 HB VAL 12 11.945 21.816 15.378 68 HG11 VAL 12 HG11 VAL 12 13.582 19.983 15.156 69 HG12 VAL 12 HG12 VAL 12 14.237 21.495 14.509 70 HG13 VAL 12 HG13 VAL 12 14.763 20.907 16.094 71 HG21 VAL 12 HG21 VAL 12 11.902 20.015 17.003 72 HG22 VAL 12 HG22 VAL 12 13.102 20.832 18.017 73 HG23 VAL 12 HG23 VAL 12 11.482 21.535 17.813 74 H ARG 13 HN ARG 13 13.065 23.560 19.059 75 HA ARG 13 HA ARG 13 15.776 24.395 19.188 76 HB2 ARG 13 HB2 ARG 13 15.397 24.928 21.498 77 HB3 ARG 13 HB1 ARG 13 14.025 25.460 20.524 78 HG2 ARG 13 HG2 ARG 13 12.665 23.602 21.287 79 HG3 ARG 13 HG1 ARG 13 14.039 22.837 22.096 80 HD2 ARG 13 HD2 ARG 13 14.250 24.737 23.644 81 HD3 ARG 13 HD1 ARG 13 12.910 25.558 22.833 82 HE ARG 13 HE ARG 13 12.769 23.238 24.642 83 HH11 ARG 13 HH11 ARG 13 11.021 25.297 22.325 84 HH12 ARG 13 HH12 ARG 13 9.451 24.775 22.883 85 HH21 ARG 13 HH21 ARG 13 10.716 22.568 25.315 86 HH22 ARG 13 HH22 ARG 13 9.280 23.244 24.573 87 H HIS 14 HN HIS 14 14.524 21.419 19.330 88 HA HIS 14 HA HIS 14 16.124 19.431 19.929 89 HB2 HIS 14 HB2 HIS 14 15.624 20.916 22.525 90 HB3 HIS 14 HB1 HIS 14 15.486 19.188 22.512 91 HD1 HIS 14 HD1 HIS 14 17.483 18.661 24.026 92 HD2 HIS 14 HD2 HIS 14 18.427 20.897 20.613 93 HE1 HIS 14 HE1 HIS 14 20.014 18.708 23.874 94 H GLN 15 HN GLN 15 14.743 17.613 20.175 95 HA GLN 15 HA GLN 15 11.989 18.165 21.195 96 HB2 GLN 15 HB2 GLN 15 12.833 15.816 19.472 97 HB3 GLN 15 HB1 GLN 15 11.234 16.135 20.156 98 HG2 GLN 15 HG2 GLN 15 11.314 18.391 18.881 99 HG3 GLN 15 HG1 GLN 15 12.681 17.709 17.991 100 HE21 GLN 15 HE21 GLN 15 12.209 16.422 16.213 101 HE22 GLN 15 HE22 GLN 15 10.602 15.837 15.834 102 H LYS 16 HN LYS 16 15.089 16.595 21.641 103 HA LYS 16 HA LYS 16 14.169 15.041 23.934 104 HB2 LYS 16 HB2 LYS 16 15.979 14.163 22.579 105 HB3 LYS 16 HB1 LYS 16 16.935 15.627 22.797 106 HG2 LYS 16 HG2 LYS 16 17.630 13.635 24.194 107 HG3 LYS 16 HG1 LYS 16 17.372 15.129 25.094 108 HD2 LYS 16 HD2 LYS 16 15.148 14.343 25.830 109 HD3 LYS 16 HD1 LYS 16 15.363 12.841 24.903 110 HE2 LYS 16 HE2 LYS 16 17.200 12.178 26.328 111 HE3 LYS 16 HE1 LYS 16 17.244 13.772 27.110 112 HZ1 LYS 16 HZ1 LYS 16 16.126 12.156 28.469 113 HZ2 LYS 16 HZ2 LYS 16 15.055 13.360 27.985 114 HZ3 LYS 16 HZ3 LYS 16 15.009 11.848 27.250 115 HN1 NH2 17 H2 NH2 17 14.084 17.913 26.026 116 HN2 NH2 17 H1 NH2 17 13.149 16.687 25.190 117 H1 ACE 0 H1 ACE 0 28.972 12.601 13.389 118 H2 ACE 0 H2 ACE 0 30.225 11.535 14.067 119 H3 ACE 0 H3 ACE 0 28.513 11.279 14.482 120 H ASP 1 HN ASP 1 28.194 14.330 14.626 121 HA ASP 1 HA ASP 1 28.714 14.538 17.428 122 HB2 ASP 1 HB2 ASP 1 30.904 15.267 15.970 123 HB3 ASP 1 HB1 ASP 1 30.084 16.808 16.109 124 H ALA 2 HN ALA 2 28.215 16.847 18.178 125 HA ALA 2 HA ALA 2 26.545 18.556 16.538 126 HB1 ALA 2 HB1 ALA 2 24.663 18.569 18.153 127 HB2 ALA 2 HB2 ALA 2 24.820 17.024 17.292 128 HB3 ALA 2 HB3 ALA 2 25.368 17.167 18.975 129 H GLU 3 HN GLU 3 28.619 17.891 19.195 130 HA GLU 3 HA GLU 3 28.083 19.926 21.018 131 HB2 GLU 3 HB2 GLU 3 29.417 17.741 21.148 132 HB3 GLU 3 HB1 GLU 3 30.793 18.637 20.527 133 HG2 GLU 3 HG2 GLU 3 29.205 19.373 23.031 134 HG3 GLU 3 HG1 GLU 3 30.599 18.302 23.055 135 H PHE 4 HN PHE 4 29.847 20.133 17.976 136 HA PHE 4 HA PHE 4 31.305 22.508 18.248 137 HB2 PHE 4 HB2 PHE 4 30.773 22.781 15.796 138 HB3 PHE 4 HB1 PHE 4 31.491 21.256 16.254 139 HD1 PHE 4 HD1 PHE 4 28.163 22.834 15.409 140 HD2 PHE 4 HD2 PHE 4 30.479 19.205 15.579 141 HE1 PHE 4 HE1 PHE 4 26.313 21.580 14.357 142 HE2 PHE 4 HE2 PHE 4 28.645 17.977 14.503 143 HZ PHE 4 HZ PHE 4 26.549 19.153 13.877 144 H GLY 5 HN GLY 5 27.813 22.036 18.050 145 HA2 GLY 5 HA2 GLY 5 27.324 24.969 18.254 146 HA3 GLY 5 HA1 GLY 5 26.362 23.866 17.255 147 H HIS 6 HN HIS 6 27.202 22.210 20.087 148 HA HIS 6 HA HIS 6 24.560 22.847 21.327 149 HB2 HIS 6 HB2 HIS 6 24.405 20.733 20.183 150 HB3 HIS 6 HB1 HIS 6 25.935 20.187 20.862 151 HD2 HIS 6 HD2 HIS 6 26.035 19.385 23.388 152 HE1 HIS 6 HE1 HIS 6 21.888 19.557 24.222 153 HE2 HIS 6 HE2 HIS 6 24.144 18.778 25.086 154 H ASP 7 HN ASP 7 24.508 23.239 23.411 155 HA ASP 7 HA ASP 7 26.311 21.705 25.135 156 HB2 ASP 7 HB2 ASP 7 26.649 23.406 26.740 157 HB3 ASP 7 HB1 ASP 7 27.161 24.058 25.189 158 H SER 8 HN SER 8 23.221 23.284 24.509 159 HA SER 8 HA SER 8 21.771 21.294 26.109 160 HB2 SER 8 HB2 SER 8 21.588 24.284 26.629 161 HB3 SER 8 HB1 SER 8 20.456 23.091 27.272 162 HG SER 8 HG SER 8 22.377 23.818 28.567 163 H GLY 9 HN GLY 9 19.263 22.772 25.902 164 HA2 GLY 9 HA2 GLY 9 18.442 24.031 23.751 165 HA3 GLY 9 HA1 GLY 9 18.703 22.454 23.020 166 H PHE 10 HN PHE 10 17.836 21.400 25.879 167 HA PHE 10 HA PHE 10 15.412 20.352 25.085 168 HB2 PHE 10 HB2 PHE 10 15.244 19.934 27.706 169 HB3 PHE 10 HB1 PHE 10 16.408 19.110 26.696 170 HD1 PHE 10 HD1 PHE 10 16.049 21.823 29.234 171 HD2 PHE 10 HD2 PHE 10 18.776 19.453 26.876 172 HE1 PHE 10 HE1 PHE 10 17.954 22.687 30.560 173 HE2 PHE 10 HE2 PHE 10 20.671 20.314 28.216 174 HZ PHE 10 HZ PHE 10 20.272 21.932 30.055 175 H GLU 11 HN GLU 11 15.848 23.228 27.217 176 HA GLU 11 HA GLU 11 13.025 23.967 26.799 177 HB2 GLU 11 HB2 GLU 11 12.956 22.423 28.700 178 HB3 GLU 11 HB1 GLU 11 14.195 23.356 29.540 179 HG2 GLU 11 HG2 GLU 11 12.670 25.302 29.654 180 HG3 GLU 11 HG1 GLU 11 11.464 24.430 28.700 181 H VAL 12 HN VAL 12 16.132 24.794 28.514 182 HA VAL 12 HA VAL 12 15.938 27.538 27.475 183 HB VAL 12 HB VAL 12 17.448 27.041 29.367 184 HG11 VAL 12 HG11 VAL 12 19.547 25.851 29.094 185 HG12 VAL 12 HG12 VAL 12 18.215 24.748 28.714 186 HG13 VAL 12 HG13 VAL 12 19.181 25.469 27.408 187 HG21 VAL 12 HG21 VAL 12 19.357 28.313 28.509 188 HG22 VAL 12 HG22 VAL 12 18.892 27.941 26.838 189 HG23 VAL 12 HG23 VAL 12 17.838 28.945 27.849 190 H ARG 13 HN ARG 13 16.299 28.015 25.348 191 HA ARG 13 HA ARG 13 16.366 25.904 23.376 192 HB2 ARG 13 HB2 ARG 13 16.539 28.934 23.293 193 HB3 ARG 13 HB1 ARG 13 16.604 27.952 21.837 194 HG2 ARG 13 HG2 ARG 13 14.381 28.846 22.163 195 HG3 ARG 13 HG1 ARG 13 14.380 27.098 22.191 196 HD2 ARG 13 HD2 ARG 13 13.997 27.047 24.568 197 HD3 ARG 13 HD1 ARG 13 14.302 28.788 24.714 198 HE ARG 13 HE ARG 13 12.275 29.010 23.135 199 HH11 ARG 13 HH11 ARG 13 12.444 26.498 25.682 200 HH12 ARG 13 HH12 ARG 13 10.709 26.477 25.882 201 HH21 ARG 13 HH21 ARG 13 10.058 28.952 23.508 202 HH22 ARG 13 HH22 ARG 13 9.387 27.837 24.676 203 H HIS 14 HN HIS 14 18.122 26.248 21.419 204 HA HIS 14 HA HIS 14 20.724 25.713 22.499 205 HB2 HIS 14 HB2 HIS 14 19.827 26.406 19.677 206 HB3 HIS 14 HB1 HIS 14 21.458 26.593 20.135 207 HD1 HIS 14 HD1 HIS 14 22.672 24.762 18.938 208 HD2 HIS 14 HD2 HIS 14 19.462 23.478 21.310 209 HE1 HIS 14 HE1 HIS 14 22.890 22.240 19.127 210 H GLN 15 HN GLN 15 22.105 26.986 23.337 211 HA GLN 15 HA GLN 15 21.957 29.880 23.235 212 HB2 GLN 15 HB2 GLN 15 24.008 27.972 24.459 213 HB3 GLN 15 HB1 GLN 15 23.910 29.700 24.730 214 HG2 GLN 15 HG2 GLN 15 22.830 29.053 26.597 215 HG3 GLN 15 HG1 GLN 15 21.425 29.135 25.551 216 HE21 GLN 15 HE21 GLN 15 21.756 27.606 28.024 217 HE22 GLN 15 HE22 GLN 15 21.559 25.920 27.607 218 H LYS 16 HN LYS 16 23.004 27.643 21.001 219 HA LYS 16 HA LYS 16 25.261 29.176 19.904 220 HB2 LYS 16 HB2 LYS 16 26.012 27.874 21.941 221 HB3 LYS 16 HB1 LYS 16 25.521 26.396 21.120 222 HG2 LYS 16 HG2 LYS 16 27.258 26.778 19.395 223 HG3 LYS 16 HG1 LYS 16 27.629 28.354 20.102 224 HD2 LYS 16 HD2 LYS 16 29.305 26.741 20.811 225 HD3 LYS 16 HD1 LYS 16 28.329 27.231 22.207 226 HE2 LYS 16 HE2 LYS 16 26.934 25.108 21.798 227 HE3 LYS 16 HE1 LYS 16 28.184 24.627 20.637 228 HZ1 LYS 16 HZ1 LYS 16 28.544 23.681 22.797 229 HZ2 LYS 16 HZ2 LYS 16 29.791 24.741 22.408 230 HZ3 LYS 16 HZ3 LYS 16 28.601 25.207 23.501 231 HN1 NH2 17 H2 NH2 17 25.068 27.098 16.955 232 HN2 NH2 17 H1 NH2 17 26.162 28.075 17.916 Start of MODEL 13 1 H1 ACE 0 H1 ACE 0 32.353 15.163 22.603 2 H2 ACE 0 H2 ACE 0 33.108 14.496 24.066 3 H3 ACE 0 H3 ACE 0 33.213 13.612 22.529 4 H ASP 1 HN ASP 1 30.248 14.798 22.406 5 HA ASP 1 HA ASP 1 28.572 13.157 21.908 6 HB2 ASP 1 HB2 ASP 1 29.442 11.359 23.349 7 HB3 ASP 1 HB1 ASP 1 28.891 12.258 24.779 8 H ALA 2 HN ALA 2 26.512 13.787 21.995 9 HA ALA 2 HA ALA 2 25.246 14.916 24.284 10 HB1 ALA 2 HB1 ALA 2 24.516 17.044 23.331 11 HB2 ALA 2 HB2 ALA 2 26.279 17.002 23.502 12 HB3 ALA 2 HB3 ALA 2 25.533 16.785 21.910 13 H GLU 3 HN GLU 3 25.206 13.313 21.274 14 HA GLU 3 HA GLU 3 22.700 14.028 20.250 15 HB2 GLU 3 HB2 GLU 3 24.130 11.433 19.651 16 HB3 GLU 3 HB1 GLU 3 22.940 12.282 18.670 17 HG2 GLU 3 HG2 GLU 3 24.819 12.932 17.565 18 HG3 GLU 3 HG1 GLU 3 24.704 14.258 18.720 19 H PHE 4 HN PHE 4 23.239 12.007 22.925 20 HA PHE 4 HA PHE 4 21.090 10.188 22.854 21 HB2 PHE 4 HB2 PHE 4 21.191 10.568 25.399 22 HB3 PHE 4 HB1 PHE 4 22.607 9.945 24.580 23 HD1 PHE 4 HD1 PHE 4 21.177 13.152 25.957 24 HD2 PHE 4 HD2 PHE 4 24.700 10.987 24.791 25 HE1 PHE 4 HE1 PHE 4 22.572 14.900 26.981 26 HE2 PHE 4 HE2 PHE 4 26.117 12.733 25.852 27 HZ PHE 4 HZ PHE 4 25.055 14.685 26.957 28 H GLY 5 HN GLY 5 21.096 13.689 23.420 29 HA2 GLY 5 HA2 GLY 5 18.106 13.687 23.269 30 HA3 GLY 5 HA1 GLY 5 19.045 14.856 24.233 31 H HIS 6 HN HIS 6 21.197 14.748 21.952 32 HA HIS 6 HA HIS 6 20.017 17.047 20.679 33 HB2 HIS 6 HB2 HIS 6 22.229 17.294 21.597 34 HB3 HIS 6 HB1 HIS 6 22.869 16.054 20.536 35 HD2 HIS 6 HD2 HIS 6 22.909 16.618 17.821 36 HE1 HIS 6 HE1 HIS 6 22.948 20.820 18.370 37 HE2 HIS 6 HE2 HIS 6 23.341 18.933 16.719 38 H ASP 7 HN ASP 7 18.547 16.448 19.200 39 HA ASP 7 HA ASP 7 19.416 15.102 16.741 40 HB2 ASP 7 HB2 ASP 7 17.292 15.828 15.834 41 HB3 ASP 7 HB1 ASP 7 17.098 14.923 17.330 42 H SER 8 HN SER 8 18.154 18.452 17.183 43 HA SER 8 HA SER 8 20.737 19.592 16.466 44 HB2 SER 8 HB2 SER 8 19.853 20.945 14.622 45 HB3 SER 8 HB1 SER 8 19.803 19.213 14.266 46 HG SER 8 HG SER 8 17.890 20.124 13.649 47 H GLY 9 HN GLY 9 17.242 20.539 16.798 48 HA2 GLY 9 HA2 GLY 9 16.241 21.688 18.475 49 HA3 GLY 9 HA1 GLY 9 17.783 21.776 19.350 50 H PHE 10 HN PHE 10 17.327 23.056 16.044 51 HA PHE 10 HA PHE 10 18.823 25.341 16.674 52 HB2 PHE 10 HB2 PHE 10 18.156 26.016 14.293 53 HB3 PHE 10 HB1 PHE 10 19.061 24.550 14.541 54 HD1 PHE 10 HD1 PHE 10 15.499 25.713 14.110 55 HD2 PHE 10 HD2 PHE 10 18.374 22.555 13.558 56 HE1 PHE 10 HE1 PHE 10 13.768 24.331 12.994 57 HE2 PHE 10 HE2 PHE 10 16.642 21.188 12.417 58 HZ PHE 10 HZ PHE 10 14.343 22.055 12.161 59 H GLU 11 HN GLU 11 15.315 25.091 16.892 60 HA GLU 11 HA GLU 11 15.097 27.849 17.755 61 HB2 GLU 11 HB2 GLU 11 15.155 28.283 15.368 62 HB3 GLU 11 HB1 GLU 11 13.896 27.081 15.060 63 HG2 GLU 11 HG2 GLU 11 12.243 28.404 16.220 64 HG3 GLU 11 HG1 GLU 11 13.469 29.519 16.838 65 H VAL 12 HN VAL 12 13.181 25.199 16.253 66 HA VAL 12 HA VAL 12 11.634 24.773 18.697 67 HB VAL 12 HB VAL 12 10.725 23.890 16.628 68 HG11 VAL 12 HG11 VAL 12 11.723 22.099 15.334 69 HG12 VAL 12 HG12 VAL 12 12.852 23.463 15.367 70 HG13 VAL 12 HG13 VAL 12 13.123 22.045 16.408 71 HG21 VAL 12 HG21 VAL 12 10.259 21.623 17.334 72 HG22 VAL 12 HG22 VAL 12 11.660 21.632 18.425 73 HG23 VAL 12 HG23 VAL 12 10.278 22.704 18.736 74 H ARG 13 HN ARG 13 12.528 23.941 20.497 75 HA ARG 13 HA ARG 13 15.342 23.488 20.735 76 HB2 ARG 13 HB2 ARG 13 14.739 22.859 23.053 77 HB3 ARG 13 HB1 ARG 13 14.116 24.413 22.534 78 HG2 ARG 13 HG2 ARG 13 12.505 23.293 23.913 79 HG3 ARG 13 HG1 ARG 13 11.853 23.488 22.289 80 HD2 ARG 13 HD2 ARG 13 12.260 21.136 21.792 81 HD3 ARG 13 HD1 ARG 13 13.109 20.910 23.326 82 HE ARG 13 HE ARG 13 10.262 20.924 22.807 83 HH11 ARG 13 HH11 ARG 13 12.638 21.502 25.409 84 HH12 ARG 13 HH12 ARG 13 11.501 21.067 26.665 85 HH21 ARG 13 HH21 ARG 13 8.884 20.302 24.476 86 HH22 ARG 13 HH22 ARG 13 9.401 20.396 26.142 87 H HIS 14 HN HIS 14 16.034 21.341 22.037 88 HA HIS 14 HA HIS 14 16.351 19.221 20.352 89 HB2 HIS 14 HB2 HIS 14 16.012 19.269 23.366 90 HB3 HIS 14 HB1 HIS 14 16.383 17.795 22.498 91 HD1 HIS 14 HD1 HIS 14 18.575 17.498 23.850 92 HD2 HIS 14 HD2 HIS 14 18.412 20.858 21.346 93 HE1 HIS 14 HE1 HIS 14 20.973 18.267 23.532 94 H GLN 15 HN GLN 15 15.260 17.433 19.669 95 HA GLN 15 HA GLN 15 12.767 16.584 21.024 96 HB2 GLN 15 HB2 GLN 15 13.066 17.113 18.045 97 HB3 GLN 15 HB1 GLN 15 11.750 16.183 18.762 98 HG2 GLN 15 HG2 GLN 15 11.006 18.108 20.066 99 HG3 GLN 15 HG1 GLN 15 12.321 19.083 19.420 100 HE21 GLN 15 HE21 GLN 15 12.401 18.996 16.802 101 HE22 GLN 15 HE22 GLN 15 10.848 19.321 16.075 102 H LYS 16 HN LYS 16 12.256 14.447 20.725 103 HA LYS 16 HA LYS 16 13.745 12.494 19.297 104 HB2 LYS 16 HB2 LYS 16 14.768 11.316 21.217 105 HB3 LYS 16 HB1 LYS 16 15.537 12.856 20.887 106 HG2 LYS 16 HG2 LYS 16 14.631 13.893 22.785 107 HG3 LYS 16 HG1 LYS 16 13.334 12.701 22.966 108 HD2 LYS 16 HD2 LYS 16 14.967 10.980 23.618 109 HD3 LYS 16 HD1 LYS 16 16.295 12.154 23.446 110 HE2 LYS 16 HE2 LYS 16 15.372 13.540 25.209 111 HE3 LYS 16 HE1 LYS 16 13.895 12.562 25.274 112 HZ1 LYS 16 HZ1 LYS 16 15.384 12.021 27.054 113 HZ2 LYS 16 HZ2 LYS 16 15.194 10.706 26.023 114 HZ3 LYS 16 HZ3 LYS 16 16.603 11.623 25.966 115 HN1 NH2 17 H2 NH2 17 10.171 12.009 20.902 116 HN2 NH2 17 H1 NH2 17 10.947 13.538 20.558 117 H1 ACE 0 H1 ACE 0 29.454 10.755 16.615 118 H2 ACE 0 H2 ACE 0 31.212 10.639 16.831 119 H3 ACE 0 H3 ACE 0 30.118 9.814 17.972 120 H ASP 1 HN ASP 1 28.980 12.897 16.960 121 HA ASP 1 HA ASP 1 29.266 14.036 19.550 122 HB2 ASP 1 HB2 ASP 1 31.617 14.284 18.089 123 HB3 ASP 1 HB1 ASP 1 30.794 15.782 17.708 124 H ALA 2 HN ALA 2 28.921 16.474 19.414 125 HA ALA 2 HA ALA 2 27.257 17.665 17.386 126 HB1 ALA 2 HB1 ALA 2 25.326 17.885 19.090 127 HB2 ALA 2 HB2 ALA 2 25.485 16.361 18.186 128 HB3 ALA 2 HB3 ALA 2 26.036 16.454 19.866 129 H GLU 3 HN GLU 3 29.060 17.629 20.351 130 HA GLU 3 HA GLU 3 28.394 20.100 21.519 131 HB2 GLU 3 HB2 GLU 3 30.871 18.381 21.752 132 HB3 GLU 3 HB1 GLU 3 30.477 19.751 22.800 133 HG2 GLU 3 HG2 GLU 3 28.318 18.632 23.413 134 HG3 GLU 3 HG1 GLU 3 28.821 17.204 22.504 135 H PHE 4 HN PHE 4 30.263 19.622 18.642 136 HA PHE 4 HA PHE 4 31.875 21.981 18.639 137 HB2 PHE 4 HB2 PHE 4 31.424 21.883 16.130 138 HB3 PHE 4 HB1 PHE 4 32.181 20.495 16.828 139 HD1 PHE 4 HD1 PHE 4 29.082 21.748 15.277 140 HD2 PHE 4 HD2 PHE 4 31.059 18.312 16.974 141 HE1 PHE 4 HE1 PHE 4 27.389 20.255 14.247 142 HE2 PHE 4 HE2 PHE 4 29.385 16.828 15.901 143 HZ PHE 4 HZ PHE 4 27.537 17.797 14.562 144 H GLY 5 HN GLY 5 28.432 21.408 18.155 145 HA2 GLY 5 HA2 GLY 5 27.858 24.299 18.360 146 HA3 GLY 5 HA1 GLY 5 27.099 23.332 17.071 147 H HIS 6 HN HIS 6 27.838 22.836 20.562 148 HA HIS 6 HA HIS 6 25.108 22.931 21.372 149 HB2 HIS 6 HB2 HIS 6 24.909 20.664 20.484 150 HB3 HIS 6 HB1 HIS 6 26.405 20.183 21.221 151 HD2 HIS 6 HD2 HIS 6 26.498 19.858 23.923 152 HE1 HIS 6 HE1 HIS 6 22.304 19.652 24.477 153 HE2 HIS 6 HE2 HIS 6 24.567 19.256 25.565 154 H ASP 7 HN ASP 7 24.951 23.497 23.370 155 HA ASP 7 HA ASP 7 26.786 22.351 25.372 156 HB2 ASP 7 HB2 ASP 7 26.769 24.346 26.706 157 HB3 ASP 7 HB1 ASP 7 27.434 24.748 25.126 158 H SER 8 HN SER 8 23.622 23.559 24.371 159 HA SER 8 HA SER 8 22.214 21.753 26.122 160 HB2 SER 8 HB2 SER 8 20.934 23.445 27.337 161 HB3 SER 8 HB1 SER 8 22.656 23.524 27.733 162 HG SER 8 HG SER 8 21.866 25.588 27.421 163 H GLY 9 HN GLY 9 20.078 24.231 25.535 164 HA2 GLY 9 HA2 GLY 9 18.617 24.645 23.788 165 HA3 GLY 9 HA1 GLY 9 19.472 23.483 22.752 166 H PHE 10 HN PHE 10 18.582 22.489 26.024 167 HA PHE 10 HA PHE 10 16.830 20.469 24.913 168 HB2 PHE 10 HB2 PHE 10 16.663 20.060 27.593 169 HB3 PHE 10 HB1 PHE 10 17.758 19.311 26.467 170 HD1 PHE 10 HD1 PHE 10 17.580 22.263 28.749 171 HD2 PHE 10 HD2 PHE 10 20.056 19.331 26.805 172 HE1 PHE 10 HE1 PHE 10 19.497 22.964 30.148 173 HE2 PHE 10 HE2 PHE 10 21.978 20.025 28.209 174 HZ PHE 10 HZ PHE 10 21.700 21.817 29.898 175 H GLU 11 HN GLU 11 16.151 22.785 27.688 176 HA GLU 11 HA GLU 11 13.330 22.753 26.805 177 HB2 GLU 11 HB2 GLU 11 12.669 23.651 28.797 178 HB3 GLU 11 HB1 GLU 11 13.844 22.420 29.208 179 HG2 GLU 11 HG2 GLU 11 14.333 25.439 29.229 180 HG3 GLU 11 HG1 GLU 11 13.967 24.447 30.625 181 H VAL 12 HN VAL 12 15.945 25.112 27.395 182 HA VAL 12 HA VAL 12 14.892 27.197 25.696 183 HB VAL 12 HB VAL 12 16.720 27.337 27.472 184 HG11 VAL 12 HG11 VAL 12 19.006 26.789 26.917 185 HG12 VAL 12 HG12 VAL 12 18.039 25.318 26.730 186 HG13 VAL 12 HG13 VAL 12 18.552 26.238 25.303 187 HG21 VAL 12 HG21 VAL 12 18.013 29.029 26.300 188 HG22 VAL 12 HG22 VAL 12 17.403 28.469 24.735 189 HG23 VAL 12 HG23 VAL 12 16.286 29.173 25.923 190 H ARG 13 HN ARG 13 15.942 27.611 23.471 191 HA ARG 13 HA ARG 13 16.523 25.067 22.020 192 HB2 ARG 13 HB2 ARG 13 16.214 26.360 19.976 193 HB3 ARG 13 HB1 ARG 13 14.771 26.271 20.957 194 HG2 ARG 13 HG2 ARG 13 16.592 28.708 21.057 195 HG3 ARG 13 HG1 ARG 13 15.401 28.478 19.786 196 HD2 ARG 13 HD2 ARG 13 13.639 28.194 21.636 197 HD3 ARG 13 HD1 ARG 13 14.858 28.841 22.742 198 HE ARG 13 HE ARG 13 14.674 30.939 21.779 199 HH11 ARG 13 HH11 ARG 13 12.737 28.647 19.831 200 HH12 ARG 13 HH12 ARG 13 11.957 29.929 18.939 201 HH21 ARG 13 HH21 ARG 13 13.629 32.536 20.562 202 HH22 ARG 13 HH22 ARG 13 12.486 32.088 19.316 203 H HIS 14 HN HIS 14 18.253 25.360 20.281 204 HA HIS 14 HA HIS 14 20.720 26.602 21.245 205 HB2 HIS 14 HB2 HIS 14 19.846 25.478 18.555 206 HB3 HIS 14 HB1 HIS 14 21.400 26.257 18.825 207 HD1 HIS 14 HD1 HIS 14 23.268 24.599 19.349 208 HD2 HIS 14 HD2 HIS 14 19.450 23.274 20.501 209 HE1 HIS 14 HE1 HIS 14 23.538 22.241 20.250 210 H GLN 15 HN GLN 15 21.002 28.726 21.214 211 HA GLN 15 HA GLN 15 19.153 30.422 19.618 212 HB2 GLN 15 HB2 GLN 15 20.664 30.788 22.223 213 HB3 GLN 15 HB1 GLN 15 19.897 32.128 21.362 214 HG2 GLN 15 HG2 GLN 15 17.716 30.971 21.419 215 HG3 GLN 15 HG1 GLN 15 18.445 29.611 22.265 216 HE21 GLN 15 HE21 GLN 15 19.742 30.387 24.386 217 HE22 GLN 15 HE22 GLN 15 18.775 31.429 25.406 218 H LYS 16 HN LYS 16 22.281 29.258 19.307 219 HA LYS 16 HA LYS 16 23.562 31.712 18.497 220 HB2 LYS 16 HB2 LYS 16 25.475 30.392 18.011 221 HB3 LYS 16 HB1 LYS 16 24.800 29.867 19.558 222 HG2 LYS 16 HG2 LYS 16 23.756 27.924 18.414 223 HG3 LYS 16 HG1 LYS 16 24.432 28.482 16.868 224 HD2 LYS 16 HD2 LYS 16 26.726 28.294 17.770 225 HD3 LYS 16 HD1 LYS 16 26.078 27.664 19.298 226 HE2 LYS 16 HE2 LYS 16 25.641 26.418 16.552 227 HE3 LYS 16 HE1 LYS 16 26.859 25.875 17.719 228 HZ1 LYS 16 HZ1 LYS 16 24.871 24.558 17.834 229 HZ2 LYS 16 HZ2 LYS 16 25.088 25.409 19.268 230 HZ3 LYS 16 HZ3 LYS 16 23.939 25.920 18.152 231 HN1 NH2 17 H2 NH2 17 23.598 31.612 14.938 232 HN2 NH2 17 H1 NH2 17 24.468 32.143 16.361 Start of MODEL 14 1 H1 ACE 0 H1 ACE 0 30.655 13.907 17.069 2 H2 ACE 0 H2 ACE 0 32.347 14.023 17.587 3 H3 ACE 0 H3 ACE 0 31.613 12.426 17.282 4 H ASP 1 HN ASP 1 29.956 15.083 18.938 5 HA ASP 1 HA ASP 1 29.614 13.430 21.296 6 HB2 ASP 1 HB2 ASP 1 31.858 14.746 21.517 7 HB3 ASP 1 HB1 ASP 1 30.847 16.175 21.710 8 H ALA 2 HN ALA 2 27.927 13.891 22.443 9 HA ALA 2 HA ALA 2 26.265 14.929 23.481 10 HB1 ALA 2 HB1 ALA 2 25.366 17.071 22.995 11 HB2 ALA 2 HB2 ALA 2 27.135 17.169 23.030 12 HB3 ALA 2 HB3 ALA 2 26.256 17.203 21.484 13 H GLU 3 HN GLU 3 26.156 13.889 20.185 14 HA GLU 3 HA GLU 3 23.427 14.252 19.601 15 HB2 GLU 3 HB2 GLU 3 25.186 12.004 18.596 16 HB3 GLU 3 HB1 GLU 3 23.667 12.564 17.909 17 HG2 GLU 3 HG2 GLU 3 24.887 13.844 16.548 18 HG3 GLU 3 HG1 GLU 3 25.115 14.920 17.921 19 H PHE 4 HN PHE 4 24.730 12.050 21.950 20 HA PHE 4 HA PHE 4 22.732 10.015 21.918 21 HB2 PHE 4 HB2 PHE 4 23.386 9.759 24.329 22 HB3 PHE 4 HB1 PHE 4 24.705 9.665 23.180 23 HD1 PHE 4 HD2 PHE 4 23.209 11.719 25.883 24 HD2 PHE 4 HD1 PHE 4 26.496 11.289 23.122 25 HE1 PHE 4 HE2 PHE 4 24.505 13.410 27.154 26 HE2 PHE 4 HE1 PHE 4 27.795 12.947 24.420 27 HZ PHE 4 HZ PHE 4 26.807 14.025 26.418 28 H GLY 5 HN GLY 5 22.776 13.294 23.307 29 HA2 GLY 5 HA2 GLY 5 19.919 13.013 24.147 30 HA3 GLY 5 HA1 GLY 5 21.130 14.055 24.932 31 H HIS 6 HN HIS 6 21.281 13.905 21.436 32 HA HIS 6 HA HIS 6 19.819 16.465 21.172 33 HB2 HIS 6 HB2 HIS 6 22.079 17.168 21.587 34 HB3 HIS 6 HB1 HIS 6 22.726 15.972 20.491 35 HD2 HIS 6 HD2 HIS 6 22.534 16.342 17.856 36 HE1 HIS 6 HE1 HIS 6 21.376 20.421 18.009 37 HE2 HIS 6 HE2 HIS 6 22.204 18.543 16.497 38 H ASP 7 HN ASP 7 18.848 16.822 19.422 39 HA ASP 7 HA ASP 7 18.554 14.760 17.347 40 HB2 ASP 7 HB2 ASP 7 16.480 16.128 16.875 41 HB3 ASP 7 HB1 ASP 7 16.533 15.314 18.424 42 H SER 8 HN SER 8 17.623 17.973 16.584 43 HA SER 8 HA SER 8 20.056 18.623 15.049 44 HB2 SER 8 HB2 SER 8 18.548 19.281 13.129 45 HB3 SER 8 HB1 SER 8 18.721 17.545 13.412 46 HG SER 8 HG SER 8 16.564 18.084 13.051 47 H GLY 9 HN GLY 9 16.704 19.786 15.860 48 HA2 GLY 9 HA2 GLY 9 16.238 21.401 17.418 49 HA3 GLY 9 HA1 GLY 9 17.902 22.016 17.370 50 H PHE 10 HN PHE 10 15.473 21.553 14.734 51 HA PHE 10 HA PHE 10 16.372 23.918 13.451 52 HB2 PHE 10 HB2 PHE 10 14.627 23.328 11.777 53 HB3 PHE 10 HB1 PHE 10 15.805 22.082 12.125 54 HD1 PHE 10 HD1 PHE 10 12.238 23.084 12.644 55 HD2 PHE 10 HD2 PHE 10 15.177 19.965 13.037 56 HE1 PHE 10 HE1 PHE 10 10.443 21.433 13.038 57 HE2 PHE 10 HE2 PHE 10 13.379 18.317 13.473 58 HZ PHE 10 HZ PHE 10 11.003 19.042 13.479 59 H GLU 11 HN GLU 11 13.564 23.453 15.564 60 HA GLU 11 HA GLU 11 13.151 26.297 15.685 61 HB2 GLU 11 HB2 GLU 11 11.834 25.866 13.633 62 HB3 GLU 11 HB1 GLU 11 10.877 24.643 14.482 63 HG2 GLU 11 HG2 GLU 11 9.996 26.334 16.021 64 HG3 GLU 11 HG1 GLU 11 11.088 27.561 15.365 65 H VAL 12 HN VAL 12 11.338 23.222 16.195 66 HA VAL 12 HA VAL 12 11.374 23.348 19.092 67 HB VAL 12 HB VAL 12 10.019 21.665 18.015 68 HG11 VAL 12 HG11 VAL 12 10.845 19.814 16.696 69 HG12 VAL 12 HG12 VAL 12 11.330 21.319 15.907 70 HG13 VAL 12 HG13 VAL 12 12.516 20.378 16.827 71 HG21 VAL 12 HG21 VAL 12 10.754 19.715 19.270 72 HG22 VAL 12 HG22 VAL 12 12.413 20.336 19.356 73 HG23 VAL 12 HG23 VAL 12 11.106 21.178 20.207 74 H ARG 13 HN ARG 13 13.187 23.381 20.309 75 HA ARG 13 HA ARG 13 15.752 23.351 18.873 76 HB2 ARG 13 HB2 ARG 13 14.979 24.201 21.693 77 HB3 ARG 13 HB1 ARG 13 16.591 24.373 20.981 78 HG2 ARG 13 HG2 ARG 13 14.031 25.710 19.995 79 HG3 ARG 13 HG1 ARG 13 15.372 26.473 20.826 80 HD2 ARG 13 HD2 ARG 13 16.836 25.631 18.835 81 HD3 ARG 13 HD1 ARG 13 15.297 25.271 18.026 82 HE ARG 13 HE ARG 13 15.253 27.934 19.018 83 HH11 ARG 13 HH11 ARG 13 16.704 26.007 16.386 84 HH12 ARG 13 HH12 ARG 13 16.845 27.391 15.328 85 HH21 ARG 13 HH21 ARG 13 15.435 29.660 17.626 86 HH22 ARG 13 HH22 ARG 13 16.145 29.463 16.040 87 H HIS 14 HN HIS 14 14.219 21.611 21.583 88 HA HIS 14 HA HIS 14 16.009 19.398 20.867 89 HB2 HIS 14 HB2 HIS 14 15.772 20.533 23.610 90 HB3 HIS 14 HB1 HIS 14 15.688 18.779 23.461 91 HD1 HIS 14 HD1 HIS 14 17.917 17.541 23.321 92 HD2 HIS 14 HD2 HIS 14 18.085 21.532 22.038 93 HE1 HIS 14 HE1 HIS 14 20.320 17.997 22.636 94 H GLN 15 HN GLN 15 14.900 17.927 20.096 95 HA GLN 15 HA GLN 15 12.045 17.508 20.584 96 HB2 GLN 15 HB2 GLN 15 14.075 16.083 18.804 97 HB3 GLN 15 HB1 GLN 15 12.322 15.818 18.830 98 HG2 GLN 15 HG2 GLN 15 11.913 18.118 18.118 99 HG3 GLN 15 HG1 GLN 15 13.625 18.489 18.128 100 HE21 GLN 15 HE21 GLN 15 15.034 17.418 16.513 101 HE22 GLN 15 HE22 GLN 15 14.324 16.916 14.992 102 H LYS 16 HN LYS 16 11.515 15.031 20.807 103 HA LYS 16 HA LYS 16 11.905 14.631 23.507 104 HB2 LYS 16 HB2 LYS 16 10.361 12.773 23.224 105 HB3 LYS 16 HB1 LYS 16 9.874 14.156 22.249 106 HG2 LYS 16 HG2 LYS 16 10.764 13.097 20.207 107 HG3 LYS 16 HG1 LYS 16 11.404 11.748 21.166 108 HD2 LYS 16 HD2 LYS 16 9.056 11.236 21.908 109 HD3 LYS 16 HD1 LYS 16 8.471 12.515 20.836 110 HE2 LYS 16 HE2 LYS 16 8.219 10.413 19.689 111 HE3 LYS 16 HE1 LYS 16 9.513 11.331 18.904 112 HZ1 LYS 16 HZ1 LYS 16 10.099 9.037 19.185 113 HZ2 LYS 16 HZ2 LYS 16 11.114 10.016 20.102 114 HZ3 LYS 16 HZ3 LYS 16 9.885 9.146 20.850 115 HN1 NH2 17 H2 NH2 17 15.005 12.421 22.577 116 HN2 NH2 17 H1 NH2 17 14.493 13.882 21.762 117 H1 ACE 0 H1 ACE 0 26.501 14.238 12.642 118 H2 ACE 0 H2 ACE 0 25.939 15.713 11.832 119 H3 ACE 0 H3 ACE 0 27.495 14.979 11.363 120 H ASP 1 HN ASP 1 27.550 14.477 14.515 121 HA ASP 1 HA ASP 1 28.479 15.327 16.346 122 HB2 ASP 1 HB2 ASP 1 30.305 16.051 14.804 123 HB3 ASP 1 HB1 ASP 1 29.563 17.641 14.706 124 H ALA 2 HN ALA 2 28.338 17.475 17.818 125 HA ALA 2 HA ALA 2 26.103 19.222 17.151 126 HB1 ALA 2 HB1 ALA 2 24.770 18.563 19.163 127 HB2 ALA 2 HB2 ALA 2 24.849 17.312 17.907 128 HB3 ALA 2 HB3 ALA 2 25.839 17.150 19.357 129 H GLU 3 HN GLU 3 28.579 18.209 19.557 130 HA GLU 3 HA GLU 3 28.070 20.332 21.347 131 HB2 GLU 3 HB2 GLU 3 29.096 18.161 21.898 132 HB3 GLU 3 HB1 GLU 3 30.596 18.673 21.115 133 HG2 GLU 3 HG2 GLU 3 30.994 20.350 22.769 134 HG3 GLU 3 HG1 GLU 3 29.320 20.318 23.327 135 H PHE 4 HN PHE 4 29.506 20.664 18.303 136 HA PHE 4 HA PHE 4 31.251 22.871 18.688 137 HB2 PHE 4 HB2 PHE 4 30.516 23.471 16.367 138 HB3 PHE 4 HB1 PHE 4 31.124 21.841 16.563 139 HD1 PHE 4 HD1 PHE 4 27.876 23.762 16.399 140 HD2 PHE 4 HD2 PHE 4 29.889 20.015 15.728 141 HE1 PHE 4 HE1 PHE 4 25.840 22.847 15.331 142 HE2 PHE 4 HE2 PHE 4 27.856 19.140 14.617 143 HZ PHE 4 HZ PHE 4 25.818 20.530 14.448 144 H GLY 5 HN GLY 5 27.776 22.621 19.155 145 HA2 GLY 5 HA2 GLY 5 27.781 25.366 20.190 146 HA3 GLY 5 HA1 GLY 5 26.599 25.000 18.923 147 H HIS 6 HN HIS 6 26.706 22.075 20.375 148 HA HIS 6 HA HIS 6 24.367 22.563 22.035 149 HB2 HIS 6 HB2 HIS 6 24.518 20.476 20.759 150 HB3 HIS 6 HB1 HIS 6 25.999 20.035 21.583 151 HD2 HIS 6 HD2 HIS 6 25.809 19.467 24.298 152 HE1 HIS 6 HE1 HIS 6 21.667 18.605 24.204 153 HE2 HIS 6 HE2 HIS 6 23.799 18.419 25.569 154 H ASP 7 HN ASP 7 24.744 23.709 23.798 155 HA ASP 7 HA ASP 7 26.510 22.523 25.876 156 HB2 ASP 7 HB2 ASP 7 25.891 24.366 27.258 157 HB3 ASP 7 HB1 ASP 7 26.402 25.031 25.709 158 H SER 8 HN SER 8 23.162 23.317 24.973 159 HA SER 8 HA SER 8 22.028 20.863 25.951 160 HB2 SER 8 HB2 SER 8 22.251 22.174 28.038 161 HB3 SER 8 HB1 SER 8 21.272 23.473 27.330 162 HG SER 8 HG SER 8 20.185 21.797 28.665 163 H GLY 9 HN GLY 9 19.592 23.104 26.055 164 HA2 GLY 9 HA2 GLY 9 18.955 24.509 24.096 165 HA3 GLY 9 HA1 GLY 9 19.062 23.062 23.115 166 H PHE 10 HN PHE 10 17.736 22.940 26.433 167 HA PHE 10 HA PHE 10 15.412 21.608 25.436 168 HB2 PHE 10 HB2 PHE 10 14.879 21.389 27.886 169 HB3 PHE 10 HB1 PHE 10 16.392 20.726 27.316 170 HD1 PHE 10 HD1 PHE 10 15.502 24.264 28.431 171 HD2 PHE 10 HD2 PHE 10 17.857 20.723 29.107 172 HE1 PHE 10 HE1 PHE 10 16.806 25.470 30.112 173 HE2 PHE 10 HE2 PHE 10 19.110 21.912 30.878 174 HZ PHE 10 HZ PHE 10 18.632 24.309 31.350 175 H GLU 11 HN GLU 11 15.778 24.964 25.822 176 HA GLU 11 HA GLU 11 13.005 25.557 25.413 177 HB2 GLU 11 HB2 GLU 11 12.804 25.047 27.804 178 HB3 GLU 11 HB1 GLU 11 14.140 26.137 28.189 179 HG2 GLU 11 HG2 GLU 11 12.776 28.054 27.359 180 HG3 GLU 11 HG1 GLU 11 11.458 26.937 26.976 181 H VAL 12 HN VAL 12 15.547 27.307 27.281 182 HA VAL 12 HA VAL 12 16.252 29.187 25.215 183 HB VAL 12 HB VAL 12 17.003 29.476 27.527 184 HG11 VAL 12 HG11 VAL 12 18.729 28.144 28.583 185 HG12 VAL 12 HG12 VAL 12 17.374 27.084 28.178 186 HG13 VAL 12 HG13 VAL 12 18.848 27.070 27.184 187 HG21 VAL 12 HG21 VAL 12 19.372 30.015 27.066 188 HG22 VAL 12 HG22 VAL 12 19.324 29.030 25.599 189 HG23 VAL 12 HG23 VAL 12 18.321 30.489 25.718 190 H ARG 13 HN ARG 13 17.338 28.787 23.334 191 HA ARG 13 HA ARG 13 17.732 26.050 22.528 192 HB2 ARG 13 HB2 ARG 13 17.986 26.824 20.400 193 HB3 ARG 13 HB1 ARG 13 16.893 27.995 21.122 194 HG2 ARG 13 HG2 ARG 13 19.805 28.401 20.387 195 HG3 ARG 13 HG1 ARG 13 18.378 29.087 19.646 196 HD2 ARG 13 HD2 ARG 13 17.898 30.319 21.785 197 HD3 ARG 13 HD1 ARG 13 19.400 29.681 22.458 198 HE ARG 13 HE ARG 13 20.584 31.236 21.290 199 HH11 ARG 13 HH11 ARG 13 17.377 31.039 19.724 200 HH12 ARG 13 HH12 ARG 13 17.755 32.316 18.587 201 HH21 ARG 13 HH21 ARG 13 20.990 32.895 19.816 202 HH22 ARG 13 HH22 ARG 13 19.776 33.350 18.638 203 H HIS 14 HN HIS 14 20.037 26.106 20.930 204 HA HIS 14 HA HIS 14 22.224 25.605 22.679 205 HB2 HIS 14 HB2 HIS 14 21.996 26.286 19.734 206 HB3 HIS 14 HB1 HIS 14 23.546 26.045 20.518 207 HD1 HIS 14 HD1 HIS 14 23.889 23.929 18.865 208 HD2 HIS 14 HD2 HIS 14 20.814 23.640 21.707 209 HE1 HIS 14 HE1 HIS 14 23.279 21.468 19.022 210 H GLN 15 HN GLN 15 23.295 26.943 23.884 211 HA GLN 15 HA GLN 15 23.314 29.854 23.448 212 HB2 GLN 15 HB2 GLN 15 24.194 28.025 25.716 213 HB3 GLN 15 HB1 GLN 15 24.499 29.761 25.711 214 HG2 GLN 15 HG2 GLN 15 22.144 30.287 25.679 215 HG3 GLN 15 HG1 GLN 15 21.704 28.610 25.384 216 HE21 GLN 15 HE21 GLN 15 21.556 27.149 27.095 217 HE22 GLN 15 HE22 GLN 15 21.701 27.661 28.768 218 H LYS 16 HN LYS 16 25.340 27.050 22.962 219 HA LYS 16 HA LYS 16 27.407 26.741 22.192 220 HB2 LYS 16 HB2 LYS 16 27.779 27.808 20.026 221 HB3 LYS 16 HB1 LYS 16 26.144 27.211 20.263 222 HG2 LYS 16 HG2 LYS 16 25.332 29.518 20.663 223 HG3 LYS 16 HG1 LYS 16 26.972 30.136 20.460 224 HD2 LYS 16 HD2 LYS 16 25.525 30.416 18.462 225 HD3 LYS 16 HD1 LYS 16 26.978 29.475 18.118 226 HE2 LYS 16 HE2 LYS 16 24.887 28.647 17.036 227 HE3 LYS 16 HE1 LYS 16 25.686 27.425 18.041 228 HZ1 LYS 16 HZ1 LYS 16 23.329 27.444 18.379 229 HZ2 LYS 16 HZ2 LYS 16 24.107 27.937 19.786 230 HZ3 LYS 16 HZ3 LYS 16 23.354 29.072 18.800 231 HN1 NH2 17 H2 NH2 17 29.136 29.206 24.400 232 HN2 NH2 17 H1 NH2 17 27.679 28.248 24.566 Start of MODEL 15 1 H1 ACE 0 H1 ACE 0 32.202 17.761 25.348 2 H2 ACE 0 H2 ACE 0 33.490 16.546 25.464 3 H3 ACE 0 H3 ACE 0 32.964 17.146 23.868 4 H ASP 1 HN ASP 1 30.088 17.121 24.887 5 HA ASP 1 HA ASP 1 29.419 14.470 23.971 6 HB2 ASP 1 HB2 ASP 1 29.990 14.114 26.429 7 HB3 ASP 1 HB1 ASP 1 28.651 15.183 26.833 8 H ALA 2 HN ALA 2 27.252 14.309 23.347 9 HA ALA 2 HA ALA 2 25.278 16.353 23.863 10 HB1 ALA 2 HB1 ALA 2 25.222 17.284 21.557 11 HB2 ALA 2 HB2 ALA 2 26.770 17.650 22.345 12 HB3 ALA 2 HB3 ALA 2 26.675 16.363 21.144 13 H GLU 3 HN GLU 3 26.433 13.919 21.499 14 HA GLU 3 HA GLU 3 23.953 13.899 20.160 15 HB2 GLU 3 HB2 GLU 3 26.487 12.270 19.865 16 HB3 GLU 3 HB1 GLU 3 25.115 12.158 18.744 17 HG2 GLU 3 HG2 GLU 3 25.272 14.513 18.174 18 HG3 GLU 3 HG1 GLU 3 26.510 14.785 19.404 19 H PHE 4 HN PHE 4 24.720 12.066 22.914 20 HA PHE 4 HA PHE 4 23.140 9.737 22.566 21 HB2 PHE 4 HB2 PHE 4 22.823 9.906 24.989 22 HB3 PHE 4 HB1 PHE 4 24.505 10.183 24.556 23 HD1 PHE 4 HD2 PHE 4 25.471 12.502 24.707 24 HD2 PHE 4 HD1 PHE 4 21.461 11.628 26.022 25 HE1 PHE 4 HE2 PHE 4 25.378 14.683 25.885 26 HE2 PHE 4 HE1 PHE 4 21.363 13.820 27.174 27 HZ PHE 4 HZ PHE 4 23.320 15.355 27.103 28 H GLY 5 HN GLY 5 22.267 13.150 23.183 29 HA2 GLY 5 HA2 GLY 5 19.368 12.522 22.837 30 HA3 GLY 5 HA1 GLY 5 20.017 13.580 24.110 31 H HIS 6 HN HIS 6 21.949 14.269 21.477 32 HA HIS 6 HA HIS 6 20.371 16.630 20.771 33 HB2 HIS 6 HB2 HIS 6 22.766 16.917 21.069 34 HB3 HIS 6 HB1 HIS 6 23.089 15.762 19.772 35 HD2 HIS 6 HD2 HIS 6 22.750 16.537 17.269 36 HE1 HIS 6 HE1 HIS 6 21.600 20.550 17.989 37 HE2 HIS 6 HE2 HIS 6 22.267 18.864 16.202 38 H ASP 7 HN ASP 7 18.618 15.963 19.908 39 HA ASP 7 HA ASP 7 18.394 14.448 17.442 40 HB2 ASP 7 HB2 ASP 7 16.068 15.062 17.617 41 HB3 ASP 7 HB1 ASP 7 16.631 14.528 19.189 42 H SER 8 HN SER 8 16.641 16.264 16.060 43 HA SER 8 HA SER 8 18.555 18.158 14.892 44 HB2 SER 8 HB2 SER 8 16.764 18.525 13.230 45 HB3 SER 8 HB1 SER 8 17.231 16.823 13.385 46 HG SER 8 HG SER 8 14.943 17.209 13.364 47 H GLY 9 HN GLY 9 17.466 18.447 17.680 48 HA2 GLY 9 HA2 GLY 9 15.888 20.879 17.727 49 HA3 GLY 9 HA1 GLY 9 16.610 20.002 19.098 50 H PHE 10 HN PHE 10 17.995 21.469 16.141 51 HA PHE 10 HA PHE 10 20.170 22.667 17.712 52 HB2 PHE 10 HB2 PHE 10 21.050 23.044 15.316 53 HB3 PHE 10 HB1 PHE 10 21.071 21.448 16.028 54 HD1 PHE 10 HD1 PHE 10 18.518 23.447 14.037 55 HD2 PHE 10 HD2 PHE 10 20.726 19.763 14.485 56 HE1 PHE 10 HE1 PHE 10 17.430 22.542 12.019 57 HE2 PHE 10 HE2 PHE 10 19.632 18.871 12.453 58 HZ PHE 10 HZ PHE 10 17.989 20.258 11.212 59 H GLU 11 HN GLU 11 17.214 23.811 16.415 60 HA GLU 11 HA GLU 11 18.030 26.562 16.994 61 HB2 GLU 11 HB2 GLU 11 18.500 26.382 14.571 62 HB3 GLU 11 HB1 GLU 11 16.839 25.833 14.281 63 HG2 GLU 11 HG2 GLU 11 16.000 28.013 15.213 64 HG3 GLU 11 HG1 GLU 11 17.672 28.529 15.452 65 H VAL 12 HN VAL 12 15.383 24.495 15.657 66 HA VAL 12 HA VAL 12 13.430 25.381 17.623 67 HB VAL 12 HB VAL 12 12.947 24.034 15.516 68 HG11 VAL 12 HG11 VAL 12 13.208 21.655 15.476 69 HG12 VAL 12 HG12 VAL 12 14.806 22.337 15.826 70 HG13 VAL 12 HG13 VAL 12 13.837 21.616 17.130 71 HG21 VAL 12 HG21 VAL 12 11.169 22.705 16.557 72 HG22 VAL 12 HG22 VAL 12 11.926 22.891 18.151 73 HG23 VAL 12 HG23 VAL 12 11.278 24.309 17.294 74 H ARG 13 HN ARG 13 13.234 24.528 19.772 75 HA ARG 13 HA ARG 13 15.711 23.705 20.972 76 HB2 ARG 13 HB2 ARG 13 14.460 23.667 23.052 77 HB3 ARG 13 HB1 ARG 13 14.128 25.103 22.117 78 HG2 ARG 13 HG2 ARG 13 12.066 24.529 22.971 79 HG3 ARG 13 HG1 ARG 13 11.953 23.941 21.321 80 HD2 ARG 13 HD2 ARG 13 12.092 21.678 21.996 81 HD3 ARG 13 HD1 ARG 13 12.886 22.089 23.523 82 HE ARG 13 HE ARG 13 10.274 23.236 23.426 83 HH11 ARG 13 HH11 ARG 13 11.850 20.086 23.980 84 HH12 ARG 13 HH12 ARG 13 10.460 19.433 24.811 85 HH21 ARG 13 HH21 ARG 13 8.521 22.347 24.523 86 HH22 ARG 13 HH22 ARG 13 8.611 20.719 25.157 87 H HIS 14 HN HIS 14 16.111 21.703 22.171 88 HA HIS 14 HA HIS 14 15.773 19.258 20.848 89 HB2 HIS 14 HB2 HIS 14 16.297 19.996 23.733 90 HB3 HIS 14 HB1 HIS 14 16.056 18.322 23.270 91 HD1 HIS 14 HD1 HIS 14 18.286 17.186 23.183 92 HD2 HIS 14 HD2 HIS 14 18.371 21.157 21.814 93 HE1 HIS 14 HE1 HIS 14 20.702 17.697 22.595 94 H GLN 15 HN GLN 15 13.988 18.215 20.370 95 HA GLN 15 HA GLN 15 11.527 19.247 21.405 96 HB2 GLN 15 HB2 GLN 15 12.063 17.075 19.361 97 HB3 GLN 15 HB1 GLN 15 10.547 17.969 19.555 98 HG2 GLN 15 HG2 GLN 15 11.752 20.082 18.974 99 HG3 GLN 15 HG1 GLN 15 13.234 19.151 18.696 100 HE21 GLN 15 HE21 GLN 15 12.433 16.952 17.254 101 HE22 GLN 15 HE22 GLN 15 11.760 17.479 15.727 102 H LYS 16 HN LYS 16 13.400 16.580 22.422 103 HA LYS 16 HA LYS 16 11.058 15.063 23.478 104 HB2 LYS 16 HB2 LYS 16 13.941 14.273 22.895 105 HB3 LYS 16 HB1 LYS 16 12.766 13.233 23.716 106 HG2 LYS 16 HG2 LYS 16 11.344 13.123 21.775 107 HG3 LYS 16 HG1 LYS 16 12.282 14.369 20.930 108 HD2 LYS 16 HD2 LYS 16 14.232 12.935 20.817 109 HD3 LYS 16 HD1 LYS 16 13.410 11.667 21.758 110 HE2 LYS 16 HE2 LYS 16 11.855 11.229 20.005 111 HE3 LYS 16 HE1 LYS 16 12.316 12.693 19.121 112 HZ1 LYS 16 HZ1 LYS 16 13.279 10.752 18.142 113 HZ2 LYS 16 HZ2 LYS 16 14.479 11.759 18.752 114 HZ3 LYS 16 HZ3 LYS 16 14.054 10.360 19.582 115 HN1 NH2 17 H2 NH2 17 11.814 15.834 26.812 116 HN2 NH2 17 H1 NH2 17 10.643 15.364 25.601 117 H1 ACE 0 H1 ACE 0 27.757 12.278 14.181 118 H2 ACE 0 H2 ACE 0 29.387 11.932 13.559 119 H3 ACE 0 H3 ACE 0 28.972 11.552 15.249 120 H ASP 1 HN ASP 1 27.456 14.460 14.548 121 HA ASP 1 HA ASP 1 29.453 15.921 16.072 122 HB2 ASP 1 HB2 ASP 1 29.979 16.032 13.488 123 HB3 ASP 1 HB1 ASP 1 28.651 17.187 13.442 124 H ALA 2 HN ALA 2 28.679 17.700 17.147 125 HA ALA 2 HA ALA 2 26.161 18.994 16.621 126 HB1 ALA 2 HB1 ALA 2 25.064 18.346 18.750 127 HB2 ALA 2 HB2 ALA 2 25.260 16.962 17.655 128 HB3 ALA 2 HB3 ALA 2 26.354 17.163 19.038 129 H GLU 3 HN GLU 3 28.915 18.454 18.851 130 HA GLU 3 HA GLU 3 28.362 20.518 20.684 131 HB2 GLU 3 HB2 GLU 3 30.800 18.917 19.977 132 HB3 GLU 3 HB1 GLU 3 30.940 20.210 21.149 133 HG2 GLU 3 HG2 GLU 3 28.840 18.056 21.492 134 HG3 GLU 3 HG1 GLU 3 30.502 17.827 22.023 135 H PHE 4 HN PHE 4 29.427 21.018 17.484 136 HA PHE 4 HA PHE 4 31.004 23.359 17.808 137 HB2 PHE 4 HB2 PHE 4 30.327 23.844 15.509 138 HB3 PHE 4 HB1 PHE 4 30.809 22.169 15.701 139 HD1 PHE 4 HD1 PHE 4 29.125 20.342 15.600 140 HD2 PHE 4 HD2 PHE 4 28.023 24.445 14.909 141 HE1 PHE 4 HE1 PHE 4 27.036 19.590 14.498 142 HE2 PHE 4 HE2 PHE 4 25.906 23.695 13.854 143 HZ PHE 4 HZ PHE 4 25.433 21.259 13.621 144 H GLY 5 HN GLY 5 27.559 22.793 18.281 145 HA2 GLY 5 HA2 GLY 5 27.276 25.556 19.244 146 HA3 GLY 5 HA1 GLY 5 26.172 25.029 17.972 147 H HIS 6 HN HIS 6 26.959 22.389 20.056 148 HA HIS 6 HA HIS 6 24.301 22.499 21.275 149 HB2 HIS 6 HB2 HIS 6 25.092 20.395 20.353 150 HB3 HIS 6 HB1 HIS 6 26.476 20.409 21.441 151 HD2 HIS 6 HD2 HIS 6 26.190 19.379 23.810 152 HE1 HIS 6 HE1 HIS 6 21.988 18.916 23.874 153 HE2 HIS 6 HE2 HIS 6 24.147 18.414 25.099 154 H ASP 7 HN ASP 7 24.030 21.958 23.509 155 HA ASP 7 HA ASP 7 25.612 23.080 25.606 156 HB2 ASP 7 HB2 ASP 7 24.324 25.149 25.874 157 HB3 ASP 7 HB1 ASP 7 25.260 25.134 24.397 158 H SER 8 HN SER 8 22.521 24.090 26.230 159 HA SER 8 HA SER 8 21.637 21.445 27.288 160 HB2 SER 8 HB2 SER 8 20.690 24.259 27.958 161 HB3 SER 8 HB1 SER 8 20.159 22.746 28.715 162 HG SER 8 HG SER 8 21.786 23.741 29.925 163 H GLY 9 HN GLY 9 19.977 24.385 26.039 164 HA2 GLY 9 HA2 GLY 9 18.663 24.736 24.244 165 HA3 GLY 9 HA1 GLY 9 19.301 23.224 23.569 166 H PHE 10 HN PHE 10 17.511 23.045 26.601 167 HA PHE 10 HA PHE 10 15.738 21.154 25.327 168 HB2 PHE 10 HB2 PHE 10 15.102 20.759 27.800 169 HB3 PHE 10 HB1 PHE 10 16.642 20.257 27.145 170 HD1 PHE 10 HD1 PHE 10 15.998 23.811 28.147 171 HD2 PHE 10 HD2 PHE 10 17.782 20.043 29.214 172 HE1 PHE 10 HE1 PHE 10 17.150 24.905 30.028 173 HE2 PHE 10 HE2 PHE 10 18.936 21.157 31.106 174 HZ PHE 10 HZ PHE 10 18.600 23.573 31.536 175 H GLU 11 HN GLU 11 15.157 24.438 26.370 176 HA GLU 11 HA GLU 11 12.671 24.321 25.035 177 HB2 GLU 11 HB2 GLU 11 11.065 24.900 26.619 178 HB3 GLU 11 HB1 GLU 11 11.815 23.425 27.184 179 HG2 GLU 11 HG2 GLU 11 12.252 26.238 28.274 180 HG3 GLU 11 HG1 GLU 11 11.335 24.940 29.026 181 H VAL 12 HN VAL 12 14.765 26.156 27.266 182 HA VAL 12 HA VAL 12 14.874 28.479 25.512 183 HB VAL 12 HB VAL 12 15.858 28.425 27.806 184 HG11 VAL 12 HG11 VAL 12 17.956 27.286 28.284 185 HG12 VAL 12 HG12 VAL 12 16.744 26.088 27.811 186 HG13 VAL 12 HG13 VAL 12 18.000 26.579 26.660 187 HG21 VAL 12 HG21 VAL 12 17.918 29.595 27.254 188 HG22 VAL 12 HG22 VAL 12 17.921 28.906 25.618 189 HG23 VAL 12 HG23 VAL 12 16.640 30.038 26.110 190 H ARG 13 HN ARG 13 16.077 28.590 23.568 191 HA ARG 13 HA ARG 13 16.481 26.029 22.213 192 HB2 ARG 13 HB2 ARG 13 16.775 28.931 21.360 193 HB3 ARG 13 HB1 ARG 13 17.157 27.585 20.305 194 HG2 ARG 13 HG2 ARG 13 14.996 28.397 19.774 195 HG3 ARG 13 HG1 ARG 13 14.878 26.747 20.388 196 HD2 ARG 13 HD2 ARG 13 13.894 27.483 22.439 197 HD3 ARG 13 HD1 ARG 13 14.321 29.174 22.120 198 HE ARG 13 HE ARG 13 12.804 29.044 20.134 199 HH11 ARG 13 HH11 ARG 13 12.090 26.962 22.958 200 HH12 ARG 13 HH12 ARG 13 10.387 26.892 22.568 201 HH21 ARG 13 HH21 ARG 13 10.638 28.920 19.711 202 HH22 ARG 13 HH22 ARG 13 9.570 28.004 20.745 203 H HIS 14 HN HIS 14 18.509 25.938 20.745 204 HA HIS 14 HA HIS 14 21.019 25.868 22.074 205 HB2 HIS 14 HB2 HIS 14 19.996 25.917 19.242 206 HB3 HIS 14 HB1 HIS 14 21.677 26.353 19.500 207 HD1 HIS 14 HD1 HIS 14 22.898 24.342 18.612 208 HD2 HIS 14 HD2 HIS 14 19.887 23.404 21.378 209 HE1 HIS 14 HE1 HIS 14 23.153 21.869 19.132 210 H GLN 15 HN GLN 15 22.410 27.409 22.616 211 HA GLN 15 HA GLN 15 21.903 30.244 21.834 212 HB2 GLN 15 HB2 GLN 15 23.367 29.153 24.278 213 HB3 GLN 15 HB1 GLN 15 22.950 30.829 23.915 214 HG2 GLN 15 HG2 GLN 15 20.478 30.059 23.994 215 HG3 GLN 15 HG1 GLN 15 21.078 28.532 24.631 216 HE21 GLN 15 HE21 GLN 15 22.246 31.876 25.400 217 HE22 GLN 15 HE22 GLN 15 21.828 31.775 27.103 218 H LYS 16 HN LYS 16 24.265 27.626 21.961 219 HA LYS 16 HA LYS 16 26.620 29.285 21.707 220 HB2 LYS 16 HB2 LYS 16 25.969 26.337 21.789 221 HB3 LYS 16 HB1 LYS 16 27.560 26.845 21.239 222 HG2 LYS 16 HG2 LYS 16 27.395 26.205 23.652 223 HG3 LYS 16 HG1 LYS 16 28.131 27.766 23.329 224 HD2 LYS 16 HD2 LYS 16 26.108 28.945 24.039 225 HD3 LYS 16 HD1 LYS 16 25.233 27.411 24.200 226 HE2 LYS 16 HE2 LYS 16 26.884 26.715 25.949 227 HE3 LYS 16 HE1 LYS 16 27.644 28.315 25.819 228 HZ1 LYS 16 HZ1 LYS 16 26.090 28.205 27.633 229 HZ2 LYS 16 HZ2 LYS 16 25.557 29.297 26.471 230 HZ3 LYS 16 HZ3 LYS 16 24.842 27.779 26.589 231 HN1 NH2 17 H2 NH2 17 26.960 29.636 18.242 232 HN2 NH2 17 H1 NH2 17 27.218 30.266 19.855 Start of MODEL 16 1 H1 ACE 0 H1 ACE 0 32.704 16.490 23.361 2 H2 ACE 0 H2 ACE 0 33.570 15.332 24.393 3 H3 ACE 0 H3 ACE 0 33.791 15.297 22.626 4 H ASP 1 HN ASP 1 30.578 15.919 23.728 5 HA ASP 1 HA ASP 1 29.476 13.552 22.554 6 HB2 ASP 1 HB2 ASP 1 28.598 12.498 24.544 7 HB3 ASP 1 HB1 ASP 1 30.336 12.450 24.553 8 H ALA 2 HN ALA 2 27.167 13.516 22.564 9 HA ALA 2 HA ALA 2 25.399 14.978 24.075 10 HB1 ALA 2 HB1 ALA 2 24.644 16.784 22.448 11 HB2 ALA 2 HB2 ALA 2 26.162 17.115 23.264 12 HB3 ALA 2 HB3 ALA 2 26.180 16.542 21.587 13 H GLU 3 HN GLU 3 26.099 13.532 20.944 14 HA GLU 3 HA GLU 3 23.878 14.050 19.548 15 HB2 GLU 3 HB2 GLU 3 25.568 11.540 19.356 16 HB3 GLU 3 HB1 GLU 3 24.395 12.068 18.153 17 HG2 GLU 3 HG2 GLU 3 26.440 12.816 17.308 18 HG3 GLU 3 HG1 GLU 3 25.675 14.260 17.962 19 H PHE 4 HN PHE 4 24.045 11.448 21.918 20 HA PHE 4 HA PHE 4 21.931 9.781 21.182 21 HB2 PHE 4 HB2 PHE 4 21.889 9.441 23.799 22 HB3 PHE 4 HB1 PHE 4 23.245 8.932 22.817 23 HD1 PHE 4 HD1 PHE 4 22.150 11.580 25.230 24 HD2 PHE 4 HD2 PHE 4 25.421 9.852 23.011 25 HE1 PHE 4 HE1 PHE 4 23.760 12.982 26.494 26 HE2 PHE 4 HE2 PHE 4 27.009 11.200 24.295 27 HZ PHE 4 HZ PHE 4 26.200 12.813 26.024 28 H GLY 5 HN GLY 5 21.767 12.835 23.047 29 HA2 GLY 5 HA2 GLY 5 18.783 12.606 23.118 30 HA3 GLY 5 HA1 GLY 5 19.786 13.431 24.330 31 H HIS 6 HN HIS 6 20.894 13.919 21.096 32 HA HIS 6 HA HIS 6 20.232 16.753 21.409 33 HB2 HIS 6 HB2 HIS 6 22.552 16.204 21.171 34 HB3 HIS 6 HB1 HIS 6 22.206 15.253 19.718 35 HD2 HIS 6 HD2 HIS 6 22.287 16.418 17.432 36 HE1 HIS 6 HE1 HIS 6 22.645 20.449 18.704 37 HE2 HIS 6 HE2 HIS 6 22.651 18.898 16.694 38 H ASP 7 HN ASP 7 19.244 18.022 20.054 39 HA ASP 7 HA ASP 7 19.156 17.354 17.261 40 HB2 ASP 7 HB2 ASP 7 16.915 16.672 18.458 41 HB3 ASP 7 HB1 ASP 7 16.527 18.388 18.289 42 H SER 8 HN SER 8 18.453 19.362 16.025 43 HA SER 8 HA SER 8 20.725 20.858 16.822 44 HB2 SER 8 HB2 SER 8 19.138 20.437 14.300 45 HB3 SER 8 HB1 SER 8 20.465 21.616 14.361 46 HG SER 8 HG SER 8 20.932 19.266 13.832 47 H GLY 9 HN GLY 9 17.422 21.896 17.049 48 HA2 GLY 9 HA2 GLY 9 17.204 23.678 18.558 49 HA3 GLY 9 HA1 GLY 9 18.602 24.484 17.877 50 H PHE 10 HN PHE 10 16.900 23.804 15.120 51 HA PHE 10 HA PHE 10 16.285 26.608 14.959 52 HB2 PHE 10 HB2 PHE 10 15.682 25.882 12.535 53 HB3 PHE 10 HB1 PHE 10 17.329 25.895 13.096 54 HD1 PHE 10 HD1 PHE 10 14.448 23.426 13.012 55 HD2 PHE 10 HD2 PHE 10 18.677 24.109 12.476 56 HE1 PHE 10 HE1 PHE 10 14.757 21.057 12.357 57 HE2 PHE 10 HE2 PHE 10 18.970 21.740 11.830 58 HZ PHE 10 HZ PHE 10 17.005 20.223 11.744 59 H GLU 11 HN GLU 11 14.176 23.943 15.642 60 HA GLU 11 HA GLU 11 11.862 25.591 15.888 61 HB2 GLU 11 HB2 GLU 11 11.767 25.469 13.431 62 HB3 GLU 11 HB1 GLU 11 11.880 23.703 13.480 63 HG2 GLU 11 HG2 GLU 11 9.717 23.533 14.577 64 HG3 GLU 11 HG1 GLU 11 9.666 25.279 14.851 65 H VAL 12 HN VAL 12 12.907 22.235 15.114 66 HA VAL 12 HA VAL 12 11.919 21.237 17.692 67 HB VAL 12 HB VAL 12 12.325 19.684 15.789 68 HG11 VAL 12 HG11 VAL 12 14.514 19.105 15.014 69 HG12 VAL 12 HG12 VAL 12 14.365 20.858 14.839 70 HG13 VAL 12 HG13 VAL 12 15.303 20.180 16.186 71 HG21 VAL 12 HG21 VAL 12 13.632 18.014 17.119 72 HG22 VAL 12 HG22 VAL 12 14.057 19.288 18.269 73 HG23 VAL 12 HG23 VAL 12 12.357 18.820 18.050 74 H ARG 13 HN ARG 13 12.967 21.618 19.578 75 HA ARG 13 HA ARG 13 15.650 22.909 19.476 76 HB2 ARG 13 HB2 ARG 13 13.497 23.038 21.602 77 HB3 ARG 13 HB1 ARG 13 15.190 23.483 21.874 78 HG2 ARG 13 HG2 ARG 13 14.426 25.545 21.259 79 HG3 ARG 13 HG1 ARG 13 14.862 24.933 19.675 80 HD2 ARG 13 HD2 ARG 13 12.467 24.269 19.317 81 HD3 ARG 13 HD1 ARG 13 12.071 25.040 20.866 82 HE ARG 13 HE ARG 13 13.537 26.886 19.294 83 HH11 ARG 13 HH11 ARG 13 10.348 25.307 19.148 84 HH12 ARG 13 HH12 ARG 13 9.600 26.677 18.361 85 HH21 ARG 13 HH21 ARG 13 12.534 28.602 18.217 86 HH22 ARG 13 HH22 ARG 13 10.837 28.507 17.806 87 H HIS 14 HN HIS 14 14.512 21.189 22.281 88 HA HIS 14 HA HIS 14 15.799 18.661 21.361 89 HB2 HIS 14 HB2 HIS 14 16.034 20.067 24.037 90 HB3 HIS 14 HB1 HIS 14 15.983 18.312 23.969 91 HD1 HIS 14 HD1 HIS 14 18.371 17.569 24.380 92 HD2 HIS 14 HD2 HIS 14 18.052 20.644 21.543 93 HE1 HIS 14 HE1 HIS 14 20.678 17.863 23.360 94 H GLN 15 HN GLN 15 14.519 16.871 21.655 95 HA GLN 15 HA GLN 15 11.910 17.038 23.021 96 HB2 GLN 15 HB2 GLN 15 12.278 16.536 20.024 97 HB3 GLN 15 HB1 GLN 15 10.880 15.982 20.900 98 HG2 GLN 15 HG2 GLN 15 11.709 18.908 20.732 99 HG3 GLN 15 HG1 GLN 15 10.519 18.129 19.704 100 HE21 GLN 15 HE21 GLN 15 10.977 19.696 22.734 101 HE22 GLN 15 HE22 GLN 15 9.397 19.342 23.405 102 H LYS 16 HN LYS 16 10.962 15.011 23.382 103 HA LYS 16 HA LYS 16 12.768 12.668 23.085 104 HB2 LYS 16 HB2 LYS 16 11.656 11.694 25.009 105 HB3 LYS 16 HB1 LYS 16 12.495 13.196 25.351 106 HG2 LYS 16 HG2 LYS 16 10.171 14.352 25.254 107 HG3 LYS 16 HG1 LYS 16 9.497 12.722 25.268 108 HD2 LYS 16 HD2 LYS 16 9.471 13.462 27.511 109 HD3 LYS 16 HD1 LYS 16 10.731 12.239 27.384 110 HE2 LYS 16 HE2 LYS 16 11.465 14.091 28.790 111 HE3 LYS 16 HE1 LYS 16 12.460 14.023 27.326 112 HZ1 LYS 16 HZ1 LYS 16 11.820 16.254 27.854 113 HZ2 LYS 16 HZ2 LYS 16 11.111 15.783 26.403 114 HZ3 LYS 16 HZ3 LYS 16 10.189 15.846 27.808 115 HN1 NH2 17 H2 NH2 17 8.839 11.902 22.082 116 HN2 NH2 17 H1 NH2 17 9.175 12.726 23.588 117 H1 ACE 0 H1 ACE 0 27.935 12.622 13.447 118 H2 ACE 0 H2 ACE 0 29.535 11.858 13.414 119 H3 ACE 0 H3 ACE 0 28.230 11.148 14.392 120 H ASP 1 HN ASP 1 27.896 14.428 14.670 121 HA ASP 1 HA ASP 1 29.037 14.607 17.322 122 HB2 ASP 1 HB2 ASP 1 30.996 14.940 15.725 123 HB3 ASP 1 HB1 ASP 1 30.202 16.397 15.159 124 H ALA 2 HN ALA 2 28.651 16.842 18.219 125 HA ALA 2 HA ALA 2 26.650 18.537 16.924 126 HB1 ALA 2 HB1 ALA 2 25.049 18.237 18.834 127 HB2 ALA 2 HB2 ALA 2 25.209 16.785 17.818 128 HB3 ALA 2 HB3 ALA 2 26.021 16.869 19.392 129 H GLU 3 HN GLU 3 28.848 17.845 19.644 130 HA GLU 3 HA GLU 3 28.147 20.116 21.189 131 HB2 GLU 3 HB2 GLU 3 28.987 18.009 22.059 132 HB3 GLU 3 HB1 GLU 3 30.585 18.324 21.378 133 HG2 GLU 3 HG2 GLU 3 31.078 19.956 22.973 134 HG3 GLU 3 HG1 GLU 3 29.394 20.426 23.180 135 H PHE 4 HN PHE 4 29.893 20.187 18.301 136 HA PHE 4 HA PHE 4 31.610 22.439 18.743 137 HB2 PHE 4 HB2 PHE 4 31.189 22.833 16.292 138 HB3 PHE 4 HB1 PHE 4 31.796 21.244 16.701 139 HD1 PHE 4 HD1 PHE 4 28.657 23.092 15.759 140 HD2 PHE 4 HD2 PHE 4 30.625 19.271 16.071 141 HE1 PHE 4 HE1 PHE 4 26.785 22.023 14.539 142 HE2 PHE 4 HE2 PHE 4 28.776 18.223 14.801 143 HZ PHE 4 HZ PHE 4 26.850 19.587 14.042 144 H GLY 5 HN GLY 5 28.110 22.105 18.513 145 HA2 GLY 5 HA2 GLY 5 27.721 25.039 18.865 146 HA3 GLY 5 HA1 GLY 5 26.812 24.097 17.665 147 H HIS 6 HN HIS 6 27.227 21.991 20.204 148 HA HIS 6 HA HIS 6 24.647 22.735 21.463 149 HB2 HIS 6 HB2 HIS 6 24.494 20.560 20.544 150 HB3 HIS 6 HB1 HIS 6 26.067 20.084 21.149 151 HD2 HIS 6 HD2 HIS 6 26.328 19.691 23.868 152 HE1 HIS 6 HE1 HIS 6 22.215 18.879 24.482 153 HE2 HIS 6 HE2 HIS 6 24.542 18.714 25.491 154 H ASP 7 HN ASP 7 24.685 23.614 23.316 155 HA ASP 7 HA ASP 7 26.697 22.871 25.379 156 HB2 ASP 7 HB2 ASP 7 26.046 24.898 26.556 157 HB3 ASP 7 HB1 ASP 7 26.686 25.283 24.977 158 H SER 8 HN SER 8 23.280 23.360 24.524 159 HA SER 8 HA SER 8 22.413 21.004 25.827 160 HB2 SER 8 HB2 SER 8 22.563 22.287 27.894 161 HB3 SER 8 HB1 SER 8 21.566 23.583 27.199 162 HG SER 8 HG SER 8 20.467 21.928 28.492 163 H GLY 9 HN GLY 9 20.605 24.109 25.449 164 HA2 GLY 9 HA2 GLY 9 19.152 24.764 23.821 165 HA3 GLY 9 HA1 GLY 9 19.491 23.303 22.855 166 H PHE 10 HN PHE 10 18.355 23.672 26.230 167 HA PHE 10 HA PHE 10 16.724 21.387 26.067 168 HB2 PHE 10 HB2 PHE 10 16.218 21.972 28.424 169 HB3 PHE 10 HB1 PHE 10 17.922 21.959 27.990 170 HD1 PHE 10 HD1 PHE 10 15.051 24.299 28.607 171 HD2 PHE 10 HD2 PHE 10 19.330 23.805 28.523 172 HE1 PHE 10 HE1 PHE 10 15.341 26.574 29.534 173 HE2 PHE 10 HE2 PHE 10 19.609 26.060 29.490 174 HZ PHE 10 HZ PHE 10 17.621 27.462 29.982 175 H GLU 11 HN GLU 11 15.796 24.777 25.696 176 HA GLU 11 HA GLU 11 13.098 24.089 24.888 177 HB2 GLU 11 HB2 GLU 11 12.795 24.107 27.339 178 HB3 GLU 11 HB1 GLU 11 13.512 25.723 27.430 179 HG2 GLU 11 HG2 GLU 11 11.629 26.560 25.962 180 HG3 GLU 11 HG1 GLU 11 10.924 24.940 26.016 181 H VAL 12 HN VAL 12 14.927 26.861 26.252 182 HA VAL 12 HA VAL 12 14.986 28.386 23.767 183 HB VAL 12 HB VAL 12 15.445 29.423 25.969 184 HG11 VAL 12 HG11 VAL 12 17.440 29.018 27.255 185 HG12 VAL 12 HG12 VAL 12 16.595 27.479 27.065 186 HG13 VAL 12 HG13 VAL 12 18.034 27.825 26.088 187 HG21 VAL 12 HG21 VAL 12 17.499 30.646 25.368 188 HG22 VAL 12 HG22 VAL 12 17.863 29.439 24.123 189 HG23 VAL 12 HG23 VAL 12 16.416 30.459 23.981 190 H ARG 13 HN ARG 13 16.381 27.918 22.033 191 HA ARG 13 HA ARG 13 17.713 25.348 22.001 192 HB2 ARG 13 HB2 ARG 13 18.419 25.964 19.737 193 HB3 ARG 13 HB1 ARG 13 16.701 26.086 20.024 194 HG2 ARG 13 HG2 ARG 13 17.427 27.888 18.614 195 HG3 ARG 13 HG1 ARG 13 16.819 28.526 20.134 196 HD2 ARG 13 HD2 ARG 13 19.075 28.987 20.909 197 HD3 ARG 13 HD1 ARG 13 19.778 28.115 19.532 198 HE ARG 13 HE ARG 13 18.059 30.137 18.551 199 HH11 ARG 13 HH11 ARG 13 21.247 29.884 20.143 200 HH12 ARG 13 HH12 ARG 13 21.827 31.358 19.406 201 HH21 ARG 13 HH21 ARG 13 18.860 32.002 17.654 202 HH22 ARG 13 HH22 ARG 13 20.492 32.539 17.993 203 H HIS 14 HN HIS 14 20.095 25.527 20.853 204 HA HIS 14 HA HIS 14 21.774 25.732 23.003 205 HB2 HIS 14 HB2 HIS 14 22.656 26.122 20.122 206 HB3 HIS 14 HB1 HIS 14 23.599 25.460 21.457 207 HD1 HIS 14 HD1 HIS 14 21.423 24.377 18.665 208 HD2 HIS 14 HD2 HIS 14 22.497 23.002 22.484 209 HE1 HIS 14 HE1 HIS 14 20.785 21.926 18.759 210 H GLN 15 HN GLN 15 22.906 27.300 24.043 211 HA GLN 15 HA GLN 15 22.342 30.070 23.173 212 HB2 GLN 15 HB2 GLN 15 23.127 28.972 25.899 213 HB3 GLN 15 HB1 GLN 15 22.619 30.620 25.509 214 HG2 GLN 15 HG2 GLN 15 20.406 29.731 24.738 215 HG3 GLN 15 HG1 GLN 15 20.906 28.110 25.252 216 HE21 GLN 15 HE21 GLN 15 20.522 31.458 26.544 217 HE22 GLN 15 HE22 GLN 15 19.963 30.940 28.120 218 H LYS 16 HN LYS 16 25.053 27.895 23.501 219 HA LYS 16 HA LYS 16 27.100 29.796 23.999 220 HB2 LYS 16 HB2 LYS 16 28.629 28.053 23.360 221 HB3 LYS 16 HB1 LYS 16 27.370 27.397 24.393 222 HG2 LYS 16 HG2 LYS 16 26.256 26.337 22.502 223 HG3 LYS 16 HG1 LYS 16 27.297 27.157 21.347 224 HD2 LYS 16 HD2 LYS 16 28.165 25.009 23.324 225 HD3 LYS 16 HD1 LYS 16 27.946 24.817 21.591 226 HE2 LYS 16 HE2 LYS 16 30.056 26.516 22.966 227 HE3 LYS 16 HE1 LYS 16 30.307 24.977 22.129 228 HZ1 LYS 16 HZ1 LYS 16 30.917 26.835 20.764 229 HZ2 LYS 16 HZ2 LYS 16 29.615 26.014 20.088 230 HZ3 LYS 16 HZ3 LYS 16 29.368 27.479 20.877 231 HN1 NH2 17 H2 NH2 17 26.303 30.381 20.087 232 HN2 NH2 17 H1 NH2 17 25.168 29.652 21.206 Start of MODEL 17 1 H1 ACE 0 H1 ACE 0 30.649 11.170 20.173 2 H2 ACE 0 H2 ACE 0 32.016 10.691 21.200 3 H3 ACE 0 H3 ACE 0 30.762 9.503 20.763 4 H ASP 1 HN ASP 1 29.513 12.633 21.404 5 HA ASP 1 HA ASP 1 28.113 11.695 23.741 6 HB2 ASP 1 HB2 ASP 1 30.353 12.444 24.687 7 HB3 ASP 1 HB1 ASP 1 29.973 14.074 24.128 8 H ALA 2 HN ALA 2 26.369 12.835 24.230 9 HA ALA 2 HA ALA 2 24.815 14.387 24.427 10 HB1 ALA 2 HB1 ALA 2 25.002 16.634 23.729 11 HB2 ALA 2 HB2 ALA 2 26.649 16.109 24.139 12 HB3 ALA 2 HB3 ALA 2 26.156 16.252 22.453 13 H GLU 3 HN GLU 3 25.484 12.797 21.511 14 HA GLU 3 HA GLU 3 23.674 13.987 19.721 15 HB2 GLU 3 HB2 GLU 3 24.468 11.062 19.663 16 HB3 GLU 3 HB1 GLU 3 23.958 12.090 18.338 17 HG2 GLU 3 HG2 GLU 3 26.133 12.279 17.880 18 HG3 GLU 3 HG1 GLU 3 26.152 13.501 19.146 19 H PHE 4 HN PHE 4 22.943 11.893 22.399 20 HA PHE 4 HA PHE 4 20.962 10.245 21.390 21 HB2 PHE 4 HB2 PHE 4 20.383 9.844 23.714 22 HB3 PHE 4 HB1 PHE 4 22.121 9.915 23.506 23 HD1 PHE 4 HD1 PHE 4 23.402 11.956 24.318 24 HD2 PHE 4 HD2 PHE 4 19.218 11.380 25.167 25 HE1 PHE 4 HE1 PHE 4 23.553 13.593 26.176 26 HE2 PHE 4 HE2 PHE 4 19.371 13.044 27.006 27 HZ PHE 4 HZ PHE 4 21.533 14.143 27.518 28 H GLY 5 HN GLY 5 20.565 13.555 22.649 29 HA2 GLY 5 HA2 GLY 5 17.722 13.560 21.726 30 HA3 GLY 5 HA1 GLY 5 18.302 14.445 23.156 31 H HIS 6 HN HIS 6 20.806 14.646 20.984 32 HA HIS 6 HA HIS 6 20.063 17.380 20.223 33 HB2 HIS 6 HB2 HIS 6 22.211 16.956 21.262 34 HB3 HIS 6 HB1 HIS 6 22.622 15.793 20.000 35 HD2 HIS 6 HD2 HIS 6 23.667 16.667 17.808 36 HE1 HIS 6 HE1 HIS 6 23.603 20.818 18.668 37 HE2 HIS 6 HE2 HIS 6 24.499 19.039 17.093 38 H ASP 7 HN ASP 7 20.258 18.160 18.128 39 HA ASP 7 HA ASP 7 19.392 16.518 15.887 40 HB2 ASP 7 HB2 ASP 7 17.027 16.936 16.249 41 HB3 ASP 7 HB1 ASP 7 17.659 16.119 17.661 42 H SER 8 HN SER 8 17.483 18.370 14.885 43 HA SER 8 HA SER 8 18.847 20.573 13.782 44 HB2 SER 8 HB2 SER 8 16.533 21.553 13.548 45 HB3 SER 8 HB1 SER 8 16.738 19.949 12.852 46 HG SER 8 HG SER 8 14.806 20.125 14.042 47 H GLY 9 HN GLY 9 16.682 20.471 16.639 48 HA2 GLY 9 HA2 GLY 9 16.790 21.415 18.674 49 HA3 GLY 9 HA1 GLY 9 18.512 21.699 18.332 50 H PHE 10 HN PHE 10 16.745 23.384 16.005 51 HA PHE 10 HA PHE 10 17.634 25.847 17.303 52 HB2 PHE 10 HB2 PHE 10 17.678 26.688 14.973 53 HB3 PHE 10 HB1 PHE 10 18.669 25.293 15.329 54 HD1 PHE 10 HD1 PHE 10 15.039 24.753 14.542 55 HD2 PHE 10 HD2 PHE 10 19.093 24.846 13.062 56 HE1 PHE 10 HE1 PHE 10 14.340 23.581 12.490 57 HE2 PHE 10 HE2 PHE 10 18.370 23.661 11.019 58 HZ PHE 10 HZ PHE 10 15.984 23.015 10.736 59 H GLU 11 HN GLU 11 14.663 24.492 17.272 60 HA GLU 11 HA GLU 11 13.348 27.039 17.771 61 HB2 GLU 11 HB2 GLU 11 13.091 26.788 15.302 62 HB3 GLU 11 HB1 GLU 11 12.294 25.233 15.553 63 HG2 GLU 11 HG2 GLU 11 10.454 26.307 16.746 64 HG3 GLU 11 HG1 GLU 11 11.317 27.852 16.770 65 H VAL 12 HN VAL 12 12.696 23.614 16.994 66 HA VAL 12 HA VAL 12 11.475 22.836 19.482 67 HB VAL 12 HB VAL 12 11.426 21.536 17.382 68 HG11 VAL 12 HG11 VAL 12 13.325 20.271 16.582 69 HG12 VAL 12 HG12 VAL 12 13.789 21.971 16.614 70 HG13 VAL 12 HG13 VAL 12 14.364 20.871 17.885 71 HG21 VAL 12 HG21 VAL 12 11.693 19.363 18.371 72 HG22 VAL 12 HG22 VAL 12 12.768 20.003 19.636 73 HG23 VAL 12 HG23 VAL 12 11.052 20.474 19.589 74 H ARG 13 HN ARG 13 12.562 22.058 21.368 75 HA ARG 13 HA ARG 13 15.081 23.477 21.815 76 HB2 ARG 13 HB2 ARG 13 13.137 22.001 23.626 77 HB3 ARG 13 HB1 ARG 13 14.663 22.668 24.198 78 HG2 ARG 13 HG2 ARG 13 12.869 24.207 24.669 79 HG3 ARG 13 HG1 ARG 13 14.038 24.917 23.555 80 HD2 ARG 13 HD2 ARG 13 11.738 25.528 22.996 81 HD3 ARG 13 HD1 ARG 13 12.489 24.632 21.690 82 HE ARG 13 HE ARG 13 11.055 22.903 23.515 83 HH11 ARG 13 HH11 ARG 13 10.498 25.074 20.734 84 HH12 ARG 13 HH12 ARG 13 9.042 24.238 20.258 85 HH21 ARG 13 HH21 ARG 13 9.228 21.825 22.813 86 HH22 ARG 13 HH22 ARG 13 8.345 22.376 21.408 87 H HIS 14 HN HIS 14 14.115 20.207 21.249 88 HA HIS 14 HA HIS 14 16.491 19.062 20.706 89 HB2 HIS 14 HB2 HIS 14 16.166 19.177 23.651 90 HB3 HIS 14 HB1 HIS 14 16.353 17.551 23.040 91 HD1 HIS 14 HD1 HIS 14 18.742 17.305 24.129 92 HD2 HIS 14 HD2 HIS 14 18.365 20.249 21.157 93 HE1 HIS 14 HE1 HIS 14 21.105 17.938 23.419 94 H GLN 15 HN GLN 15 16.279 16.806 20.214 95 HA GLN 15 HA GLN 15 13.575 15.623 20.538 96 HB2 GLN 15 HB2 GLN 15 15.090 15.943 17.910 97 HB3 GLN 15 HB1 GLN 15 13.711 14.871 18.151 98 HG2 GLN 15 HG2 GLN 15 12.245 16.756 18.657 99 HG3 GLN 15 HG1 GLN 15 13.602 17.879 18.530 100 HE21 GLN 15 HE21 GLN 15 14.639 18.206 16.423 101 HE22 GLN 15 HE22 GLN 15 13.701 17.929 14.965 102 H LYS 16 HN LYS 16 14.036 13.881 21.737 103 HA LYS 16 HA LYS 16 16.241 12.035 21.014 104 HB2 LYS 16 HB2 LYS 16 14.024 11.802 23.101 105 HB3 LYS 16 HB1 LYS 16 15.288 10.616 22.798 106 HG2 LYS 16 HG2 LYS 16 17.009 12.210 23.514 107 HG3 LYS 16 HG1 LYS 16 15.773 13.463 23.786 108 HD2 LYS 16 HD2 LYS 16 14.686 11.995 25.473 109 HD3 LYS 16 HD1 LYS 16 15.898 10.743 25.151 110 HE2 LYS 16 HE2 LYS 16 17.627 12.624 25.748 111 HE3 LYS 16 HE1 LYS 16 16.241 13.413 26.522 112 HZ1 LYS 16 HZ1 LYS 16 17.460 12.042 28.054 113 HZ2 LYS 16 HZ2 LYS 16 15.913 11.423 27.826 114 HZ3 LYS 16 HZ3 LYS 16 17.231 10.686 27.085 115 HN1 NH2 17 H2 NH2 17 12.388 10.751 20.079 116 HN2 NH2 17 H1 NH2 17 12.652 11.738 21.500 117 H1 ACE 0 H1 ACE 0 30.608 11.271 15.924 118 H2 ACE 0 H2 ACE 0 30.121 12.386 14.632 119 H3 ACE 0 H3 ACE 0 31.842 12.207 15.055 120 H ASP 1 HN ASP 1 29.937 12.099 17.838 121 HA ASP 1 HA ASP 1 29.736 13.397 19.649 122 HB2 ASP 1 HB2 ASP 1 32.154 14.153 18.817 123 HB3 ASP 1 HB1 ASP 1 31.349 15.673 18.498 124 H ALA 2 HN ALA 2 29.313 16.110 20.033 125 HA ALA 2 HA ALA 2 27.599 17.296 18.027 126 HB1 ALA 2 HB1 ALA 2 25.641 17.348 19.789 127 HB2 ALA 2 HB2 ALA 2 25.851 15.943 18.723 128 HB3 ALA 2 HB3 ALA 2 26.405 15.866 20.387 129 H GLU 3 HN GLU 3 29.412 17.410 20.977 130 HA GLU 3 HA GLU 3 28.338 19.829 22.054 131 HB2 GLU 3 HB2 GLU 3 30.881 18.328 22.713 132 HB3 GLU 3 HB1 GLU 3 30.144 19.618 23.678 133 HG2 GLU 3 HG2 GLU 3 28.052 18.250 23.873 134 HG3 GLU 3 HG1 GLU 3 28.874 16.914 23.050 135 H PHE 4 HN PHE 4 30.568 19.427 19.484 136 HA PHE 4 HA PHE 4 32.023 21.892 19.648 137 HB2 PHE 4 HB2 PHE 4 32.129 21.601 17.162 138 HB3 PHE 4 HB1 PHE 4 32.622 20.175 18.063 139 HD1 PHE 4 HD1 PHE 4 29.890 21.628 15.974 140 HD2 PHE 4 HD2 PHE 4 31.410 18.094 17.928 141 HE1 PHE 4 HE1 PHE 4 28.199 20.244 14.800 142 HE2 PHE 4 HE2 PHE 4 29.751 16.721 16.709 143 HZ PHE 4 HZ PHE 4 28.126 17.785 15.171 144 H GLY 5 HN GLY 5 28.685 21.125 19.017 145 HA2 GLY 5 HA2 GLY 5 27.980 23.983 18.748 146 HA3 GLY 5 HA1 GLY 5 27.352 22.797 17.581 147 H HIS 6 HN HIS 6 27.895 22.111 21.066 148 HA HIS 6 HA HIS 6 25.066 22.518 21.651 149 HB2 HIS 6 HB2 HIS 6 25.004 20.195 20.945 150 HB3 HIS 6 HB1 HIS 6 26.333 19.772 22.004 151 HD2 HIS 6 HD2 HIS 6 25.906 19.583 24.633 152 HE1 HIS 6 HE1 HIS 6 21.722 20.294 24.590 153 HE2 HIS 6 HE2 HIS 6 23.706 19.616 26.034 154 H ASP 7 HN ASP 7 24.642 23.172 23.496 155 HA ASP 7 HA ASP 7 25.807 22.722 25.988 156 HB2 ASP 7 HB2 ASP 7 26.748 24.964 26.473 157 HB3 ASP 7 HB1 ASP 7 27.718 24.069 25.317 158 H SER 8 HN SER 8 24.057 24.916 23.803 159 HA SER 8 HA SER 8 21.846 25.178 25.760 160 HB2 SER 8 HB2 SER 8 20.992 26.939 24.342 161 HB3 SER 8 HB1 SER 8 22.669 27.277 24.785 162 HG SER 8 HG SER 8 22.397 27.653 22.614 163 H GLY 9 HN GLY 9 19.629 25.159 24.424 164 HA2 GLY 9 HA2 GLY 9 18.157 23.844 23.132 165 HA3 GLY 9 HA1 GLY 9 19.479 22.739 22.705 166 H PHE 10 HN PHE 10 17.289 23.768 25.267 167 HA PHE 10 HA PHE 10 17.048 21.151 26.437 168 HB2 PHE 10 HB2 PHE 10 17.922 21.749 28.667 169 HB3 PHE 10 HB1 PHE 10 19.166 21.664 27.444 170 HD1 PHE 10 HD1 PHE 10 17.100 24.061 29.453 171 HD2 PHE 10 HD2 PHE 10 20.642 23.514 27.055 172 HE1 PHE 10 HE1 PHE 10 17.925 26.296 30.149 173 HE2 PHE 10 HE2 PHE 10 21.482 25.729 27.817 174 HZ PHE 10 HZ PHE 10 20.125 27.117 29.355 175 H GLU 11 HN GLU 11 16.270 24.552 26.334 176 HA GLU 11 HA GLU 11 13.520 24.256 26.965 177 HB2 GLU 11 HB2 GLU 11 14.358 24.116 29.325 178 HB3 GLU 11 HB1 GLU 11 15.199 25.656 29.105 179 HG2 GLU 11 HG2 GLU 11 13.020 26.780 28.663 180 HG3 GLU 11 HG1 GLU 11 12.189 25.229 28.833 181 H VAL 12 HN VAL 12 16.278 26.536 27.286 182 HA VAL 12 HA VAL 12 15.366 28.344 25.188 183 HB VAL 12 HB VAL 12 17.174 28.775 26.958 184 HG11 VAL 12 HG11 VAL 12 19.431 28.021 26.606 185 HG12 VAL 12 HG12 VAL 12 18.383 26.590 26.679 186 HG13 VAL 12 HG13 VAL 12 18.982 27.173 25.117 187 HG21 VAL 12 HG21 VAL 12 18.647 30.036 25.399 188 HG22 VAL 12 HG22 VAL 12 17.838 29.251 24.032 189 HG23 VAL 12 HG23 VAL 12 16.915 30.298 25.128 190 H ARG 13 HN ARG 13 15.514 27.852 22.951 191 HA ARG 13 HA ARG 13 16.540 25.201 22.164 192 HB2 ARG 13 HB2 ARG 13 15.859 25.810 19.904 193 HB3 ARG 13 HB1 ARG 13 14.569 25.890 21.077 194 HG2 ARG 13 HG2 ARG 13 14.280 27.695 19.610 195 HG3 ARG 13 HG1 ARG 13 14.807 28.389 21.137 196 HD2 ARG 13 HD2 ARG 13 16.928 28.983 20.284 197 HD3 ARG 13 HD1 ARG 13 16.830 27.783 18.984 198 HE ARG 13 HE ARG 13 15.981 29.355 17.640 199 HH11 ARG 13 HH11 ARG 13 14.970 30.354 20.916 200 HH12 ARG 13 HH12 ARG 13 14.056 31.715 20.316 201 HH21 ARG 13 HH21 ARG 13 14.844 31.128 16.935 202 HH22 ARG 13 HH22 ARG 13 14.000 32.165 18.063 203 H HIS 14 HN HIS 14 18.131 25.265 20.171 204 HA HIS 14 HA HIS 14 20.591 26.173 21.155 205 HB2 HIS 14 HB2 HIS 14 19.692 25.187 18.452 206 HB3 HIS 14 HB1 HIS 14 21.291 25.896 18.668 207 HD1 HIS 14 HD1 HIS 14 23.149 24.422 19.545 208 HD2 HIS 14 HD2 HIS 14 19.281 22.924 20.239 209 HE1 HIS 14 HE1 HIS 14 23.417 22.085 20.530 210 H GLN 15 HN GLN 15 21.654 27.966 21.101 211 HA GLN 15 HA GLN 15 20.511 30.411 19.987 212 HB2 GLN 15 HB2 GLN 15 23.036 29.861 21.594 213 HB3 GLN 15 HB1 GLN 15 22.392 31.464 21.201 214 HG2 GLN 15 HG2 GLN 15 20.328 30.966 22.482 215 HG3 GLN 15 HG1 GLN 15 20.934 29.352 22.870 216 HE21 GLN 15 HE21 GLN 15 23.249 29.337 23.904 217 HE22 GLN 15 HE22 GLN 15 23.499 30.532 25.151 218 H LYS 16 HN LYS 16 21.274 31.464 18.242 219 HA LYS 16 HA LYS 16 23.473 31.444 16.681 220 HB2 LYS 16 HB2 LYS 16 23.111 29.730 14.924 221 HB3 LYS 16 HB1 LYS 16 23.687 29.121 16.441 222 HG2 LYS 16 HG2 LYS 16 21.002 28.710 16.826 223 HG3 LYS 16 HG1 LYS 16 21.056 28.673 15.067 224 HD2 LYS 16 HD2 LYS 16 22.881 26.916 15.236 225 HD3 LYS 16 HD1 LYS 16 22.690 26.957 17.000 226 HE2 LYS 16 HE2 LYS 16 20.261 26.385 16.680 227 HE3 LYS 16 HE1 LYS 16 20.573 26.223 14.945 228 HZ1 LYS 16 HZ1 LYS 16 20.628 24.111 16.063 229 HZ2 LYS 16 HZ2 LYS 16 22.145 24.480 15.438 230 HZ3 LYS 16 HZ3 LYS 16 21.853 24.640 17.086 231 HN1 NH2 17 H2 NH2 17 20.756 33.688 15.773 232 HN2 NH2 17 H1 NH2 17 21.790 33.351 17.144 Start of MODEL 18 1 H1 ACE 0 H1 ACE 0 31.804 9.892 21.760 2 H2 ACE 0 H2 ACE 0 31.548 8.380 20.859 3 H3 ACE 0 H3 ACE 0 31.786 9.914 19.982 4 H ASP 1 HN ASP 1 29.856 9.878 22.897 5 HA ASP 1 HA ASP 1 27.324 9.629 21.346 6 HB2 ASP 1 HB2 ASP 1 27.919 9.075 24.275 7 HB3 ASP 1 HB1 ASP 1 26.333 8.969 23.513 8 H ALA 2 HN ALA 2 26.375 11.484 20.952 9 HA ALA 2 HA ALA 2 25.699 13.257 23.182 10 HB1 ALA 2 HB1 ALA 2 26.303 15.289 21.875 11 HB2 ALA 2 HB2 ALA 2 27.712 14.334 22.340 12 HB3 ALA 2 HB3 ALA 2 27.102 14.261 20.667 13 H GLU 3 HN GLU 3 25.463 12.631 19.670 14 HA GLU 3 HA GLU 3 23.195 14.115 19.071 15 HB2 GLU 3 HB2 GLU 3 24.173 11.603 17.681 16 HB3 GLU 3 HB1 GLU 3 23.099 12.833 17.037 17 HG2 GLU 3 HG2 GLU 3 24.936 13.769 16.151 18 HG3 GLU 3 HG1 GLU 3 25.249 14.407 17.756 19 H PHE 4 HN PHE 4 23.292 11.040 20.700 20 HA PHE 4 HA PHE 4 20.912 9.804 19.964 21 HB2 PHE 4 HB2 PHE 4 21.167 8.557 21.989 22 HB3 PHE 4 HB1 PHE 4 22.741 8.826 21.278 23 HD1 PHE 4 HD1 PHE 4 20.486 9.724 24.068 24 HD2 PHE 4 HD2 PHE 4 24.434 10.202 22.422 25 HE1 PHE 4 HE1 PHE 4 21.260 10.685 26.209 26 HE2 PHE 4 HE2 PHE 4 25.208 11.177 24.568 27 HZ PHE 4 HZ PHE 4 23.624 11.437 26.459 28 H GLY 5 HN GLY 5 21.337 12.628 22.005 29 HA2 GLY 5 HA2 GLY 5 18.393 12.890 22.265 30 HA3 GLY 5 HA1 GLY 5 19.443 13.117 23.678 31 H HIS 6 HN HIS 6 20.250 14.106 20.327 32 HA HIS 6 HA HIS 6 20.056 16.929 21.140 33 HB2 HIS 6 HB2 HIS 6 22.280 16.634 21.750 34 HB3 HIS 6 HB1 HIS 6 22.545 15.403 20.542 35 HD2 HIS 6 HD2 HIS 6 23.120 16.068 18.046 36 HE1 HIS 6 HE1 HIS 6 23.507 20.241 18.594 37 HE2 HIS 6 HE2 HIS 6 23.848 18.326 16.980 38 H ASP 7 HN ASP 7 19.984 18.412 19.739 39 HA ASP 7 HA ASP 7 20.232 18.262 16.888 40 HB2 ASP 7 HB2 ASP 7 17.818 18.922 16.510 41 HB3 ASP 7 HB1 ASP 7 18.069 17.245 16.962 42 H SER 8 HN SER 8 18.746 20.699 16.381 43 HA SER 8 HA SER 8 20.426 22.612 17.907 44 HB2 SER 8 HB2 SER 8 18.842 22.837 15.350 45 HB3 SER 8 HB1 SER 8 19.697 24.195 16.126 46 HG SER 8 HG SER 8 21.067 23.283 14.667 47 H GLY 9 HN GLY 9 17.000 21.746 17.507 48 HA2 GLY 9 HA2 GLY 9 15.434 22.052 19.080 49 HA3 GLY 9 HA1 GLY 9 16.593 23.004 20.021 50 H PHE 10 HN PHE 10 15.754 24.154 16.800 51 HA PHE 10 HA PHE 10 15.153 26.706 17.935 52 HB2 PHE 10 HB2 PHE 10 14.927 27.247 15.369 53 HB3 PHE 10 HB1 PHE 10 16.465 26.948 16.151 54 HD1 PHE 10 HD1 PHE 10 13.793 24.698 14.740 55 HD2 PHE 10 HD2 PHE 10 17.951 25.794 14.761 56 HE1 PHE 10 HE1 PHE 10 14.294 22.778 13.279 57 HE2 PHE 10 HE2 PHE 10 18.452 23.891 13.259 58 HZ PHE 10 HZ PHE 10 16.643 22.372 12.519 59 H GLU 11 HN GLU 11 12.837 24.236 16.955 60 HA GLU 11 HA GLU 11 10.849 26.072 17.966 61 HB2 GLU 11 HB2 GLU 11 9.301 26.196 16.292 62 HB3 GLU 11 HB1 GLU 11 10.809 26.589 15.501 63 HG2 GLU 11 HG2 GLU 11 9.367 23.898 15.277 64 HG3 GLU 11 HG1 GLU 11 9.198 25.226 14.159 65 H VAL 12 HN VAL 12 11.212 22.876 16.352 66 HA VAL 12 HA VAL 12 10.064 21.560 18.731 67 HB VAL 12 HB VAL 12 9.841 20.371 16.642 68 HG11 VAL 12 HG11 VAL 12 11.932 19.294 15.574 69 HG12 VAL 12 HG12 VAL 12 11.524 20.946 15.145 70 HG13 VAL 12 HG13 VAL 12 12.831 20.643 16.280 71 HG21 VAL 12 HG21 VAL 12 10.896 18.220 17.301 72 HG22 VAL 12 HG22 VAL 12 11.783 19.073 18.570 73 HG23 VAL 12 HG23 VAL 12 10.007 19.031 18.590 74 H ARG 13 HN ARG 13 11.270 21.286 20.518 75 HA ARG 13 HA ARG 13 14.025 22.362 20.610 76 HB2 ARG 13 HB2 ARG 13 11.908 21.695 22.639 77 HB3 ARG 13 HB1 ARG 13 13.580 21.881 23.120 78 HG2 ARG 13 HG2 ARG 13 12.314 23.926 23.444 79 HG3 ARG 13 HG1 ARG 13 13.690 24.162 22.361 80 HD2 ARG 13 HD2 ARG 13 12.236 24.328 20.439 81 HD3 ARG 13 HD1 ARG 13 10.858 23.719 21.365 82 HE ARG 13 HE ARG 13 10.647 25.745 22.515 83 HH11 ARG 13 HH11 ARG 13 13.210 26.024 20.045 84 HH12 ARG 13 HH12 ARG 13 13.197 27.770 20.106 85 HH21 ARG 13 HH21 ARG 13 10.729 27.972 22.595 86 HH22 ARG 13 HH22 ARG 13 11.795 28.868 21.539 87 H HIS 14 HN HIS 14 15.412 20.999 22.311 88 HA HIS 14 HA HIS 14 16.421 18.747 21.177 89 HB2 HIS 14 HB2 HIS 14 16.552 20.016 23.799 90 HB3 HIS 14 HB1 HIS 14 16.699 18.275 23.930 91 HD1 HIS 14 HD1 HIS 14 19.151 17.717 24.064 92 HD2 HIS 14 HD2 HIS 14 18.275 20.718 21.262 93 HE1 HIS 14 HE1 HIS 14 21.338 18.291 22.917 94 H GLN 15 HN GLN 15 15.795 16.830 20.705 95 HA GLN 15 HA GLN 15 13.440 15.570 21.998 96 HB2 GLN 15 HB2 GLN 15 14.997 14.857 19.483 97 HB3 GLN 15 HB1 GLN 15 13.512 14.078 20.034 98 HG2 GLN 15 HG2 GLN 15 12.184 15.991 19.527 99 HG3 GLN 15 HG1 GLN 15 13.594 17.037 19.361 100 HE21 GLN 15 HE21 GLN 15 15.029 16.824 17.554 101 HE22 GLN 15 HE22 GLN 15 14.418 16.155 16.052 102 H LYS 16 HN LYS 16 13.667 13.186 22.427 103 HA LYS 16 HA LYS 16 16.297 12.032 22.701 104 HB2 LYS 16 HB2 LYS 16 16.427 13.435 24.664 105 HB3 LYS 16 HB1 LYS 16 14.802 12.976 25.174 106 HG2 LYS 16 HG2 LYS 16 16.520 11.905 26.539 107 HG3 LYS 16 HG1 LYS 16 15.544 10.715 25.680 108 HD2 LYS 16 HD2 LYS 16 17.447 10.521 23.981 109 HD3 LYS 16 HD1 LYS 16 18.365 11.643 24.989 110 HE2 LYS 16 HE2 LYS 16 19.053 9.408 25.530 111 HE3 LYS 16 HE1 LYS 16 18.133 10.036 26.908 112 HZ1 LYS 16 HZ1 LYS 16 17.512 7.796 26.367 113 HZ2 LYS 16 HZ2 LYS 16 16.218 8.831 26.079 114 HZ3 LYS 16 HZ3 LYS 16 17.122 8.237 24.791 115 HN1 NH2 17 H2 NH2 17 14.602 8.991 22.584 116 HN2 NH2 17 H1 NH2 17 16.065 9.914 22.326 117 H1 ACE 0 H1 ACE 0 30.471 11.951 15.306 118 H2 ACE 0 H2 ACE 0 32.097 12.626 15.043 119 H3 ACE 0 H3 ACE 0 31.826 11.425 16.324 120 H ASP 1 HN ASP 1 29.251 12.629 17.095 121 HA ASP 1 HA ASP 1 28.770 13.438 19.120 122 HB2 ASP 1 HB2 ASP 1 31.332 13.489 19.507 123 HB3 ASP 1 HB1 ASP 1 31.175 15.225 19.251 124 H ALA 2 HN ALA 2 29.047 16.201 20.008 125 HA ALA 2 HA ALA 2 27.725 17.848 17.939 126 HB1 ALA 2 HB1 ALA 2 25.780 18.187 19.378 127 HB2 ALA 2 HB2 ALA 2 25.930 16.461 18.963 128 HB3 ALA 2 HB3 ALA 2 26.417 17.059 20.570 129 H GLU 3 HN GLU 3 29.497 17.516 20.921 130 HA GLU 3 HA GLU 3 28.610 19.883 22.195 131 HB2 GLU 3 HB2 GLU 3 30.790 17.887 22.795 132 HB3 GLU 3 HB1 GLU 3 30.361 19.228 23.873 133 HG2 GLU 3 HG2 GLU 3 28.112 18.456 24.157 134 HG3 GLU 3 HG1 GLU 3 28.240 17.281 22.855 135 H PHE 4 HN PHE 4 30.890 19.679 19.723 136 HA PHE 4 HA PHE 4 32.498 21.994 20.187 137 HB2 PHE 4 HB2 PHE 4 32.389 22.035 17.604 138 HB3 PHE 4 HB1 PHE 4 33.087 20.641 18.389 139 HD1 PHE 4 HD1 PHE 4 30.028 21.854 16.594 140 HD2 PHE 4 HD2 PHE 4 32.154 18.450 18.158 141 HE1 PHE 4 HE1 PHE 4 28.504 20.321 15.370 142 HE2 PHE 4 HE2 PHE 4 30.611 16.933 16.968 143 HZ PHE 4 HZ PHE 4 28.794 17.860 15.553 144 H GLY 5 HN GLY 5 29.084 21.649 19.601 145 HA2 GLY 5 HA2 GLY 5 28.762 24.593 19.498 146 HA3 GLY 5 HA1 GLY 5 28.004 23.576 18.259 147 H HIS 6 HN HIS 6 28.063 21.855 21.227 148 HA HIS 6 HA HIS 6 25.239 22.645 21.778 149 HB2 HIS 6 HB2 HIS 6 25.307 20.374 20.983 150 HB3 HIS 6 HB1 HIS 6 26.635 19.966 22.036 151 HD2 HIS 6 HD2 HIS 6 26.203 19.696 24.671 152 HE1 HIS 6 HE1 HIS 6 21.974 19.832 24.541 153 HE2 HIS 6 HE2 HIS 6 23.989 19.363 26.002 154 H ASP 7 HN ASP 7 24.641 23.291 23.661 155 HA ASP 7 HA ASP 7 25.964 22.324 26.072 156 HB2 ASP 7 HB2 ASP 7 25.993 24.442 27.212 157 HB3 ASP 7 HB1 ASP 7 26.965 24.580 25.749 158 H SER 8 HN SER 8 23.184 23.400 24.275 159 HA SER 8 HA SER 8 21.319 22.116 26.031 160 HB2 SER 8 HB2 SER 8 19.973 24.128 26.567 161 HB3 SER 8 HB1 SER 8 21.547 24.099 27.369 162 HG SER 8 HG SER 8 21.177 26.125 26.567 163 H GLY 9 HN GLY 9 19.284 24.226 24.775 164 HA2 GLY 9 HA2 GLY 9 18.576 24.449 22.416 165 HA3 GLY 9 HA1 GLY 9 19.028 22.760 22.176 166 H PHE 10 HN PHE 10 17.629 23.259 25.282 167 HA PHE 10 HA PHE 10 15.304 21.691 24.416 168 HB2 PHE 10 HB2 PHE 10 15.210 21.312 26.993 169 HB3 PHE 10 HB1 PHE 10 16.387 20.502 25.990 170 HD1 PHE 10 HD1 PHE 10 16.156 23.777 27.839 171 HD2 PHE 10 HD2 PHE 10 18.553 20.357 26.793 172 HE1 PHE 10 HE1 PHE 10 18.016 24.668 29.214 173 HE2 PHE 10 HE2 PHE 10 20.403 21.239 28.161 174 HZ PHE 10 HZ PHE 10 20.138 23.383 29.399 175 H GLU 11 HN GLU 11 15.785 24.969 25.436 176 HA GLU 11 HA GLU 11 13.031 25.395 24.871 177 HB2 GLU 11 HB2 GLU 11 12.108 26.268 26.748 178 HB3 GLU 11 HB1 GLU 11 12.897 24.832 27.353 179 HG2 GLU 11 HG2 GLU 11 13.935 27.690 27.670 180 HG3 GLU 11 HG1 GLU 11 12.999 26.798 28.846 181 H VAL 12 HN VAL 12 15.903 26.904 26.367 182 HA VAL 12 HA VAL 12 16.134 29.029 24.404 183 HB VAL 12 HB VAL 12 17.375 28.857 26.621 184 HG11 VAL 12 HG11 VAL 12 19.363 27.497 26.835 185 HG12 VAL 12 HG12 VAL 12 18.014 26.409 26.465 186 HG13 VAL 12 HG13 VAL 12 19.171 26.853 25.196 187 HG21 VAL 12 HG21 VAL 12 19.522 29.696 25.737 188 HG22 VAL 12 HG22 VAL 12 19.064 29.152 24.111 189 HG23 VAL 12 HG23 VAL 12 18.126 30.421 24.929 190 H ARG 13 HN ARG 13 16.917 28.744 22.292 191 HA ARG 13 HA ARG 13 17.410 25.964 21.375 192 HB2 ARG 13 HB2 ARG 13 17.250 26.907 19.113 193 HB3 ARG 13 HB1 ARG 13 15.808 27.033 20.106 194 HG2 ARG 13 HG2 ARG 13 16.004 28.993 18.791 195 HG3 ARG 13 HG1 ARG 13 16.199 29.433 20.489 196 HD2 ARG 13 HD2 ARG 13 18.632 29.607 20.182 197 HD3 ARG 13 HD1 ARG 13 18.469 28.989 18.519 198 HE ARG 13 HE ARG 13 16.865 31.338 18.926 199 HH11 ARG 13 HH11 ARG 13 20.212 30.280 18.379 200 HH12 ARG 13 HH12 ARG 13 20.667 31.761 17.567 201 HH21 ARG 13 HH21 ARG 13 17.505 33.260 17.880 202 HH22 ARG 13 HH22 ARG 13 19.124 33.428 17.254 203 H HIS 14 HN HIS 14 19.238 25.752 19.699 204 HA HIS 14 HA HIS 14 21.741 26.278 20.925 205 HB2 HIS 14 HB2 HIS 14 20.838 25.285 18.230 206 HB3 HIS 14 HB1 HIS 14 22.471 25.900 18.390 207 HD1 HIS 14 HD1 HIS 14 24.092 24.076 18.604 208 HD2 HIS 14 HD2 HIS 14 20.520 23.387 20.694 209 HE1 HIS 14 HE1 HIS 14 24.355 21.833 19.743 210 H GLN 15 HN GLN 15 23.258 27.821 20.685 211 HA GLN 15 HA GLN 15 23.066 29.972 18.741 212 HB2 GLN 15 HB2 GLN 15 22.781 31.741 20.443 213 HB3 GLN 15 HB1 GLN 15 21.366 30.710 20.254 214 HG2 GLN 15 HG2 GLN 15 22.032 29.459 22.326 215 HG3 GLN 15 HG1 GLN 15 23.368 30.596 22.541 216 HE21 GLN 15 HE21 GLN 15 21.743 30.485 24.628 217 HE22 GLN 15 HE22 GLN 15 20.598 31.810 24.668 218 H LYS 16 HN LYS 16 24.821 31.541 18.988 219 HA LYS 16 HA LYS 16 27.274 30.247 20.065 220 HB2 LYS 16 HB2 LYS 16 26.655 29.591 17.677 221 HB3 LYS 16 HB1 LYS 16 26.876 31.288 17.232 222 HG2 LYS 16 HG2 LYS 16 29.242 31.126 18.152 223 HG3 LYS 16 HG1 LYS 16 28.967 29.392 18.404 224 HD2 LYS 16 HD2 LYS 16 28.487 29.198 15.920 225 HD3 LYS 16 HD1 LYS 16 28.897 30.927 15.776 226 HE2 LYS 16 HE2 LYS 16 31.120 30.254 16.973 227 HE3 LYS 16 HE1 LYS 16 30.684 28.595 16.515 228 HZ1 LYS 16 HZ1 LYS 16 32.098 29.638 14.888 229 HZ2 LYS 16 HZ2 LYS 16 30.584 29.320 14.227 230 HZ3 LYS 16 HZ3 LYS 16 30.994 30.888 14.675 231 HN1 NH2 17 H2 NH2 17 28.751 33.373 20.657 232 HN2 NH2 17 H1 NH2 17 28.832 31.629 20.789 Start of MODEL 19 1 H1 ACE 0 H1 ACE 0 29.529 12.490 16.765 2 H2 ACE 0 H2 ACE 0 31.255 12.119 16.982 3 H3 ACE 0 H3 ACE 0 30.034 10.834 17.151 4 H ASP 1 HN ASP 1 28.986 13.816 18.452 5 HA ASP 1 HA ASP 1 28.955 12.804 21.124 6 HB2 ASP 1 HB2 ASP 1 31.384 13.901 20.626 7 HB3 ASP 1 HB1 ASP 1 30.512 15.374 21.022 8 H ALA 2 HN ALA 2 27.527 13.805 22.342 9 HA ALA 2 HA ALA 2 26.196 15.297 23.293 10 HB1 ALA 2 HB1 ALA 2 25.656 17.484 22.438 11 HB2 ALA 2 HB2 ALA 2 27.400 17.216 22.455 12 HB3 ALA 2 HB3 ALA 2 26.475 17.167 20.928 13 H GLU 3 HN GLU 3 25.543 13.563 20.500 14 HA GLU 3 HA GLU 3 22.894 14.454 19.987 15 HB2 GLU 3 HB2 GLU 3 23.881 11.671 19.325 16 HB3 GLU 3 HB1 GLU 3 22.611 12.598 18.571 17 HG2 GLU 3 HG2 GLU 3 24.359 12.617 17.043 18 HG3 GLU 3 HG1 GLU 3 24.338 14.234 17.739 19 H PHE 4 HN PHE 4 24.027 12.738 22.691 20 HA PHE 4 HA PHE 4 21.700 11.151 23.319 21 HB2 PHE 4 HB2 PHE 4 22.716 11.342 25.661 22 HB3 PHE 4 HB1 PHE 4 23.629 10.525 24.415 23 HD1 PHE 4 HD1 PHE 4 23.324 13.981 25.948 24 HD2 PHE 4 HD2 PHE 4 25.895 11.018 24.149 25 HE1 PHE 4 HE1 PHE 4 25.290 15.450 26.306 26 HE2 PHE 4 HE2 PHE 4 27.858 12.466 24.578 27 HZ PHE 4 HZ PHE 4 27.560 14.682 25.657 28 H GLY 5 HN GLY 5 22.320 14.563 23.354 29 HA2 GLY 5 HA2 GLY 5 19.658 15.063 24.590 30 HA3 GLY 5 HA1 GLY 5 21.086 16.024 25.035 31 H HIS 6 HN HIS 6 21.100 15.044 21.708 32 HA HIS 6 HA HIS 6 19.826 17.562 20.809 33 HB2 HIS 6 HB2 HIS 6 22.322 17.856 21.213 34 HB3 HIS 6 HB1 HIS 6 22.592 16.679 19.943 35 HD2 HIS 6 HD2 HIS 6 22.224 17.487 17.408 36 HE1 HIS 6 HE1 HIS 6 21.353 21.556 18.253 37 HE2 HIS 6 HE2 HIS 6 21.921 19.881 16.419 38 H ASP 7 HN ASP 7 18.484 17.161 19.209 39 HA ASP 7 HA ASP 7 18.483 14.656 17.767 40 HB2 ASP 7 HB2 ASP 7 16.511 15.579 16.626 41 HB3 ASP 7 HB1 ASP 7 16.384 15.603 18.374 42 H SER 8 HN SER 8 18.720 18.059 16.772 43 HA SER 8 HA SER 8 20.634 17.795 14.674 44 HB2 SER 8 HB2 SER 8 19.130 18.030 12.770 45 HB3 SER 8 HB1 SER 8 18.769 16.527 13.618 46 HG SER 8 HG SER 8 16.890 17.674 13.085 47 H GLY 9 HN GLY 9 17.656 19.489 15.823 48 HA2 GLY 9 HA2 GLY 9 17.521 21.457 16.925 49 HA3 GLY 9 HA1 GLY 9 19.279 21.634 16.763 50 H PHE 10 HN PHE 10 17.746 21.340 13.681 51 HA PHE 10 HA PHE 10 18.820 23.917 13.050 52 HB2 PHE 10 HB2 PHE 10 18.222 23.263 10.720 53 HB3 PHE 10 HB1 PHE 10 19.259 22.172 11.614 54 HD1 PHE 10 HD1 PHE 10 15.577 22.585 10.800 55 HD2 PHE 10 HD2 PHE 10 18.884 19.901 11.450 56 HE1 PHE 10 HE1 PHE 10 14.139 20.651 10.189 57 HE2 PHE 10 HE2 PHE 10 17.472 18.003 10.744 58 HZ PHE 10 HZ PHE 10 15.106 18.366 10.110 59 H GLU 11 HN GLU 11 15.584 22.986 13.790 60 HA GLU 11 HA GLU 11 14.466 25.590 13.602 61 HB2 GLU 11 HB2 GLU 11 14.495 25.116 11.143 62 HB3 GLU 11 HB1 GLU 11 13.585 23.628 11.430 63 HG2 GLU 11 HG2 GLU 11 11.701 24.950 12.322 64 HG3 GLU 11 HG1 GLU 11 12.608 26.444 12.072 65 H VAL 12 HN VAL 12 13.546 22.160 13.054 66 HA VAL 12 HA VAL 12 12.008 21.770 15.453 67 HB VAL 12 HB VAL 12 12.236 20.219 13.450 68 HG11 VAL 12 HG11 VAL 12 14.118 18.650 13.347 69 HG12 VAL 12 HG12 VAL 12 14.719 20.311 13.196 70 HG13 VAL 12 HG13 VAL 12 14.904 19.429 14.720 71 HG21 VAL 12 HG21 VAL 12 11.985 18.224 14.723 72 HG22 VAL 12 HG22 VAL 12 12.865 18.901 16.115 73 HG23 VAL 12 HG23 VAL 12 11.271 19.542 15.648 74 H ARG 13 HN ARG 13 12.864 20.968 17.521 75 HA ARG 13 HA ARG 13 15.710 20.837 17.901 76 HB2 ARG 13 HB2 ARG 13 16.017 22.605 19.483 77 HB3 ARG 13 HB1 ARG 13 15.544 23.253 17.930 78 HG2 ARG 13 HG2 ARG 13 13.706 23.007 20.352 79 HG3 ARG 13 HG1 ARG 13 14.572 24.453 19.841 80 HD2 ARG 13 HD2 ARG 13 13.358 24.347 17.650 81 HD3 ARG 13 HD1 ARG 13 12.341 23.057 18.323 82 HE ARG 13 HE ARG 13 11.867 24.780 20.187 83 HH11 ARG 13 HH11 ARG 13 12.292 25.665 16.763 84 HH12 ARG 13 HH12 ARG 13 11.277 27.081 16.903 85 HH21 ARG 13 HH21 ARG 13 10.542 26.612 20.302 86 HH22 ARG 13 HH22 ARG 13 10.269 27.591 18.881 87 H HIS 14 HN HIS 14 16.202 19.470 19.284 88 HA HIS 14 HA HIS 14 16.264 17.975 20.917 89 HB2 HIS 14 HB2 HIS 14 14.935 20.328 22.275 90 HB3 HIS 14 HB1 HIS 14 15.353 18.873 23.162 91 HD1 HIS 14 HD1 HIS 14 17.155 20.164 24.588 92 HD2 HIS 14 HD2 HIS 14 17.905 19.933 20.460 93 HE1 HIS 14 HE1 HIS 14 19.612 20.693 24.263 94 H GLN 15 HN GLN 15 14.330 17.366 19.060 95 HA GLN 15 HA GLN 15 12.035 16.214 20.560 96 HB2 GLN 15 HB2 GLN 15 12.669 16.705 17.621 97 HB3 GLN 15 HB1 GLN 15 11.267 15.765 18.152 98 HG2 GLN 15 HG2 GLN 15 11.780 18.678 18.854 99 HG3 GLN 15 HG1 GLN 15 10.682 18.081 17.605 100 HE21 GLN 15 HE21 GLN 15 8.824 16.794 18.222 101 HE22 GLN 15 HE22 GLN 15 8.158 16.922 19.837 102 H LYS 16 HN LYS 16 11.778 14.042 20.791 103 HA LYS 16 HA LYS 16 13.576 12.191 19.281 104 HB2 LYS 16 HB2 LYS 16 14.230 12.560 21.713 105 HB3 LYS 16 HB1 LYS 16 12.674 11.854 22.166 106 HG2 LYS 16 HG2 LYS 16 13.368 9.772 20.826 107 HG3 LYS 16 HG1 LYS 16 14.945 10.542 20.603 108 HD2 LYS 16 HD2 LYS 16 15.210 9.057 22.445 109 HD3 LYS 16 HD1 LYS 16 15.102 10.672 23.150 110 HE2 LYS 16 HE2 LYS 16 12.548 10.159 23.392 111 HE3 LYS 16 HE1 LYS 16 13.011 8.476 23.081 112 HZ1 LYS 16 HZ1 LYS 16 12.917 8.976 25.417 113 HZ2 LYS 16 HZ2 LYS 16 14.491 8.599 24.961 114 HZ3 LYS 16 HZ3 LYS 16 14.057 10.199 25.240 115 HN1 NH2 17 H2 NH2 17 9.603 11.325 20.149 116 HN2 NH2 17 H1 NH2 17 10.435 12.551 21.081 117 H1 ACE 0 H1 ACE 0 26.165 12.404 13.252 118 H2 ACE 0 H2 ACE 0 25.267 13.273 11.998 119 H3 ACE 0 H3 ACE 0 26.988 12.878 11.750 120 H ASP 1 HN ASP 1 27.283 13.538 14.755 121 HA ASP 1 HA ASP 1 28.311 15.124 15.910 122 HB2 ASP 1 HB2 ASP 1 29.084 15.934 13.508 123 HB3 ASP 1 HB1 ASP 1 27.978 17.266 13.807 124 H ALA 2 HN ALA 2 27.818 17.063 17.193 125 HA ALA 2 HA ALA 2 25.282 18.434 16.887 126 HB1 ALA 2 HB1 ALA 2 24.494 17.657 19.192 127 HB2 ALA 2 HB2 ALA 2 24.286 16.520 17.842 128 HB3 ALA 2 HB3 ALA 2 25.600 16.286 19.003 129 H GLU 3 HN GLU 3 28.158 17.733 18.905 130 HA GLU 3 HA GLU 3 27.752 19.795 20.781 131 HB2 GLU 3 HB2 GLU 3 29.141 17.801 21.124 132 HB3 GLU 3 HB1 GLU 3 30.312 18.392 19.942 133 HG2 GLU 3 HG2 GLU 3 30.938 20.236 21.377 134 HG3 GLU 3 HG1 GLU 3 29.564 19.950 22.449 135 H PHE 4 HN PHE 4 28.867 20.073 17.511 136 HA PHE 4 HA PHE 4 30.476 22.350 17.516 137 HB2 PHE 4 HB2 PHE 4 29.634 22.697 15.255 138 HB3 PHE 4 HB1 PHE 4 29.974 21.004 15.533 139 HD1 PHE 4 HD1 PHE 4 27.234 23.504 15.200 140 HD2 PHE 4 HD2 PHE 4 28.226 19.333 15.354 141 HE1 PHE 4 HE1 PHE 4 24.919 22.940 14.511 142 HE2 PHE 4 HE2 PHE 4 25.938 18.763 14.579 143 HZ PHE 4 HZ PHE 4 24.266 20.555 14.211 144 H GLY 5 HN GLY 5 27.060 22.100 18.307 145 HA2 GLY 5 HA2 GLY 5 27.039 24.988 18.978 146 HA3 GLY 5 HA1 GLY 5 25.682 24.269 18.091 147 H HIS 6 HN HIS 6 26.572 21.737 20.080 148 HA HIS 6 HA HIS 6 24.481 22.552 22.038 149 HB2 HIS 6 HB2 HIS 6 24.017 20.570 20.664 150 HB3 HIS 6 HB1 HIS 6 25.487 19.802 21.242 151 HD2 HIS 6 HD2 HIS 6 25.565 19.183 23.968 152 HE1 HIS 6 HE1 HIS 6 21.356 19.168 24.467 153 HE2 HIS 6 HE2 HIS 6 23.577 18.487 25.500 154 H ASP 7 HN ASP 7 25.089 23.145 23.980 155 HA ASP 7 HA ASP 7 26.735 21.153 25.443 156 HB2 ASP 7 HB2 ASP 7 27.251 22.729 27.153 157 HB3 ASP 7 HB1 ASP 7 27.767 23.440 25.629 158 H SER 8 HN SER 8 23.766 22.967 24.997 159 HA SER 8 HA SER 8 22.175 21.122 26.527 160 HB2 SER 8 HB2 SER 8 21.354 22.648 28.192 161 HB3 SER 8 HB1 SER 8 23.106 22.507 28.355 162 HG SER 8 HG SER 8 22.656 24.653 28.452 163 H GLY 9 HN GLY 9 20.175 23.488 26.809 164 HA2 GLY 9 HA2 GLY 9 18.908 24.625 24.957 165 HA3 GLY 9 HA1 GLY 9 19.042 23.100 24.069 166 H PHE 10 HN PHE 10 18.705 22.947 27.538 167 HA PHE 10 HA PHE 10 16.069 21.753 27.465 168 HB2 PHE 10 HB2 PHE 10 16.471 21.801 30.024 169 HB3 PHE 10 HB1 PHE 10 17.325 20.711 28.973 170 HD1 PHE 10 HD1 PHE 10 18.403 24.305 29.358 171 HD2 PHE 10 HD2 PHE 10 19.070 20.193 30.466 172 HE1 PHE 10 HE1 PHE 10 20.600 24.902 30.328 173 HE2 PHE 10 HE2 PHE 10 21.265 20.812 31.406 174 HZ PHE 10 HZ PHE 10 22.043 23.144 31.323 175 H GLU 11 HN GLU 11 16.255 23.898 30.204 176 HA GLU 11 HA GLU 11 13.837 25.126 29.249 177 HB2 GLU 11 HB2 GLU 11 13.558 26.038 31.324 178 HB3 GLU 11 HB1 GLU 11 14.391 24.522 31.639 179 HG2 GLU 11 HG2 GLU 11 15.791 27.239 31.616 180 HG3 GLU 11 HG1 GLU 11 15.097 26.502 33.028 181 H VAL 12 HN VAL 12 17.183 26.287 29.599 182 HA VAL 12 HA VAL 12 16.564 28.713 28.033 183 HB VAL 12 HB VAL 12 18.253 28.734 29.906 184 HG11 VAL 12 HG11 VAL 12 20.483 27.841 29.579 185 HG12 VAL 12 HG12 VAL 12 19.313 26.518 29.465 186 HG13 VAL 12 HG13 VAL 12 20.052 27.180 27.993 187 HG21 VAL 12 HG21 VAL 12 19.864 30.114 28.702 188 HG22 VAL 12 HG22 VAL 12 19.304 29.467 27.145 189 HG23 VAL 12 HG23 VAL 12 18.215 30.451 28.148 190 H ARG 13 HN ARG 13 17.033 28.825 25.847 191 HA ARG 13 HA ARG 13 17.271 26.290 24.417 192 HB2 ARG 13 HB2 ARG 13 16.774 27.579 22.456 193 HB3 ARG 13 HB1 ARG 13 15.682 28.029 23.756 194 HG2 ARG 13 HG2 ARG 13 17.174 30.054 24.197 195 HG3 ARG 13 HG1 ARG 13 18.061 29.606 22.722 196 HD2 ARG 13 HD2 ARG 13 15.993 29.792 21.398 197 HD3 ARG 13 HD1 ARG 13 15.065 30.129 22.870 198 HE ARG 13 HE ARG 13 17.145 32.042 22.683 199 HH11 ARG 13 HH11 ARG 13 14.109 31.196 21.026 200 HH12 ARG 13 HH12 ARG 13 13.763 32.855 20.591 201 HH21 ARG 13 HH21 ARG 13 16.633 34.185 22.112 202 HH22 ARG 13 HH22 ARG 13 15.193 34.539 21.188 203 H HIS 14 HN HIS 14 18.763 26.657 22.258 204 HA HIS 14 HA HIS 14 21.446 26.312 23.080 205 HB2 HIS 14 HB2 HIS 14 19.951 26.562 20.495 206 HB3 HIS 14 HB1 HIS 14 21.652 26.981 20.435 207 HD1 HIS 14 HD1 HIS 14 22.955 25.032 19.565 208 HD2 HIS 14 HD2 HIS 14 19.912 23.954 22.242 209 HE1 HIS 14 HE1 HIS 14 23.108 22.510 19.846 210 H GLN 15 HN GLN 15 22.837 27.755 23.823 211 HA GLN 15 HA GLN 15 23.466 30.135 22.364 212 HB2 GLN 15 HB2 GLN 15 23.152 31.769 24.147 213 HB3 GLN 15 HB1 GLN 15 21.625 31.087 23.607 214 HG2 GLN 15 HG2 GLN 15 21.631 29.560 25.610 215 HG3 GLN 15 HG1 GLN 15 23.135 30.312 26.137 216 HE21 GLN 15 HE21 GLN 15 22.465 31.316 28.010 217 HE22 GLN 15 HE22 GLN 15 21.195 32.522 28.083 218 H LYS 16 HN LYS 16 25.435 31.109 23.064 219 HA LYS 16 HA LYS 16 27.219 29.106 24.329 220 HB2 LYS 16 HB2 LYS 16 27.876 31.398 22.435 221 HB3 LYS 16 HB1 LYS 16 28.986 30.151 23.029 222 HG2 LYS 16 HG2 LYS 16 27.577 28.411 21.903 223 HG3 LYS 16 HG1 LYS 16 26.531 29.697 21.279 224 HD2 LYS 16 HD2 LYS 16 28.632 30.716 20.215 225 HD3 LYS 16 HD1 LYS 16 29.436 29.181 20.579 226 HE2 LYS 16 HE2 LYS 16 26.977 29.621 18.827 227 HE3 LYS 16 HE1 LYS 16 28.604 29.177 18.293 228 HZ1 LYS 16 HZ1 LYS 16 27.135 27.297 18.339 229 HZ2 LYS 16 HZ2 LYS 16 28.378 27.101 19.455 230 HZ3 LYS 16 HZ3 LYS 16 26.837 27.523 19.979 231 HN1 NH2 17 H2 NH2 17 28.135 32.881 25.707 232 HN2 NH2 17 H1 NH2 17 28.064 32.560 23.987 Start of MODEL 20 1 H1 ACE 0 H1 ACE 0 31.648 14.469 24.739 2 H2 ACE 0 H2 ACE 0 32.150 13.048 25.668 3 H3 ACE 0 H3 ACE 0 32.557 13.175 23.935 4 H ASP 1 HN ASP 1 29.465 14.384 24.759 5 HA ASP 1 HA ASP 1 27.988 12.499 23.246 6 HB2 ASP 1 HB2 ASP 1 26.686 11.400 24.973 7 HB3 ASP 1 HB1 ASP 1 28.368 10.973 25.154 8 H ALA 2 HN ALA 2 26.013 13.257 22.747 9 HA ALA 2 HA ALA 2 24.356 14.907 24.368 10 HB1 ALA 2 HB1 ALA 2 24.394 16.962 22.927 11 HB2 ALA 2 HB2 ALA 2 25.888 16.731 23.840 12 HB3 ALA 2 HB3 ALA 2 25.838 16.322 22.118 13 H GLU 3 HN GLU 3 25.074 13.250 21.384 14 HA GLU 3 HA GLU 3 23.187 14.251 19.648 15 HB2 GLU 3 HB2 GLU 3 24.262 11.407 19.671 16 HB3 GLU 3 HB1 GLU 3 23.544 12.266 18.312 17 HG2 GLU 3 HG2 GLU 3 25.708 12.627 17.767 18 HG3 GLU 3 HG1 GLU 3 25.488 14.030 18.807 19 H PHE 4 HN PHE 4 22.545 11.965 22.223 20 HA PHE 4 HA PHE 4 20.399 10.488 21.250 21 HB2 PHE 4 HB2 PHE 4 19.740 10.432 23.751 22 HB3 PHE 4 HB1 PHE 4 21.289 9.781 23.258 23 HD1 PHE 4 HD1 PHE 4 19.667 12.678 24.995 24 HD2 PHE 4 HD2 PHE 4 23.366 10.709 23.983 25 HE1 PHE 4 HE1 PHE 4 20.901 14.188 26.531 26 HE2 PHE 4 HE2 PHE 4 24.584 12.211 25.527 27 HZ PHE 4 HZ PHE 4 23.364 13.947 26.798 28 H GLY 5 HN GLY 5 20.285 13.738 22.784 29 HA2 GLY 5 HA2 GLY 5 17.417 13.989 21.980 30 HA3 GLY 5 HA1 GLY 5 18.136 14.720 23.433 31 H HIS 6 HN HIS 6 20.566 15.124 21.319 32 HA HIS 6 HA HIS 6 19.853 17.858 20.584 33 HB2 HIS 6 HB2 HIS 6 22.090 17.326 21.395 34 HB3 HIS 6 HB1 HIS 6 22.302 16.136 20.113 35 HD2 HIS 6 HD2 HIS 6 23.063 16.952 17.748 36 HE1 HIS 6 HE1 HIS 6 23.244 21.118 18.540 37 HE2 HIS 6 HE2 HIS 6 23.801 19.294 16.861 38 H ASP 7 HN ASP 7 20.137 18.625 18.359 39 HA ASP 7 HA ASP 7 18.978 16.875 16.307 40 HB2 ASP 7 HB2 ASP 7 16.831 17.952 16.428 41 HB3 ASP 7 HB1 ASP 7 17.207 17.291 18.011 42 H SER 8 HN SER 8 17.644 18.852 14.826 43 HA SER 8 HA SER 8 19.947 20.165 13.598 44 HB2 SER 8 HB2 SER 8 17.104 20.000 12.561 45 HB3 SER 8 HB1 SER 8 18.560 20.479 11.678 46 HG SER 8 HG SER 8 18.055 18.332 11.249 47 H GLY 9 HN GLY 9 17.135 21.178 15.459 48 HA2 GLY 9 HA2 GLY 9 17.051 23.030 16.725 49 HA3 GLY 9 HA1 GLY 9 18.523 23.620 15.920 50 H PHE 10 HN PHE 10 15.810 23.053 13.767 51 HA PHE 10 HA PHE 10 15.334 26.000 13.701 52 HB2 PHE 10 HB2 PHE 10 15.301 25.763 11.211 53 HB3 PHE 10 HB1 PHE 10 16.848 25.568 12.004 54 HD1 PHE 10 HD1 PHE 10 14.002 23.239 11.021 55 HD2 PHE 10 HD2 PHE 10 18.240 24.042 10.972 56 HE1 PHE 10 HE1 PHE 10 14.385 21.136 9.790 57 HE2 PHE 10 HE2 PHE 10 18.595 21.985 9.641 58 HZ PHE 10 HZ PHE 10 16.684 20.510 9.077 59 H GLU 11 HN GLU 11 13.728 23.023 13.993 60 HA GLU 11 HA GLU 11 11.109 24.190 13.874 61 HB2 GLU 11 HB2 GLU 11 11.501 23.991 11.432 62 HB3 GLU 11 HB1 GLU 11 11.863 22.270 11.618 63 HG2 GLU 11 HG2 GLU 11 9.574 21.826 12.349 64 HG3 GLU 11 HG1 GLU 11 9.210 23.557 12.401 65 H VAL 12 HN VAL 12 12.894 21.115 13.364 66 HA VAL 12 HA VAL 12 11.915 19.892 15.819 67 HB VAL 12 HB VAL 12 12.963 18.496 14.129 68 HG11 VAL 12 HG11 VAL 12 15.307 18.604 13.508 69 HG12 VAL 12 HG12 VAL 12 14.554 20.153 13.110 70 HG13 VAL 12 HG13 VAL 12 15.578 20.006 14.553 71 HG21 VAL 12 HG21 VAL 12 14.606 17.343 15.573 72 HG22 VAL 12 HG22 VAL 12 14.710 18.763 16.605 73 HG23 VAL 12 HG23 VAL 12 13.190 17.870 16.505 74 H ARG 13 HN ARG 13 12.623 20.350 17.820 75 HA ARG 13 HA ARG 13 15.132 21.881 18.225 76 HB2 ARG 13 HB2 ARG 13 12.520 22.344 19.716 77 HB3 ARG 13 HB1 ARG 13 14.108 22.837 20.305 78 HG2 ARG 13 HG2 ARG 13 13.443 24.780 19.318 79 HG3 ARG 13 HG1 ARG 13 14.391 24.063 18.020 80 HD2 ARG 13 HD2 ARG 13 12.282 23.287 16.938 81 HD3 ARG 13 HD1 ARG 13 11.359 23.969 18.277 82 HE ARG 13 HE ARG 13 13.100 25.905 17.007 83 HH11 ARG 13 HH11 ARG 13 9.939 24.298 16.661 84 HH12 ARG 13 HH12 ARG 13 9.255 25.610 15.732 85 HH21 ARG 13 HH21 ARG 13 12.182 27.564 15.766 86 HH22 ARG 13 HH22 ARG 13 10.525 27.449 15.221 87 H HIS 14 HN HIS 14 15.613 21.458 20.815 88 HA HIS 14 HA HIS 14 16.481 18.827 20.941 89 HB2 HIS 14 HB2 HIS 14 16.390 21.093 22.752 90 HB3 HIS 14 HB1 HIS 14 16.087 19.622 23.639 91 HD1 HIS 14 HD1 HIS 14 18.204 18.196 24.205 92 HD2 HIS 14 HD2 HIS 14 18.781 21.133 21.267 93 HE1 HIS 14 HE1 HIS 14 20.697 18.230 23.702 94 H GLN 15 HN GLN 15 15.763 16.942 21.549 95 HA GLN 15 HA GLN 15 12.958 16.452 21.606 96 HB2 GLN 15 HB2 GLN 15 15.312 14.585 22.117 97 HB3 GLN 15 HB1 GLN 15 13.663 14.096 21.744 98 HG2 GLN 15 HG2 GLN 15 13.863 15.337 19.542 99 HG3 GLN 15 HG1 GLN 15 15.574 15.582 19.888 100 HE21 GLN 15 HE21 GLN 15 13.353 13.524 18.369 101 HE22 GLN 15 HE22 GLN 15 14.356 12.090 18.274 102 H LYS 16 HN LYS 16 11.948 17.293 23.321 103 HA LYS 16 HA LYS 16 12.695 16.685 26.116 104 HB2 LYS 16 HB2 LYS 16 14.073 18.611 24.934 105 HB3 LYS 16 HB1 LYS 16 12.574 19.518 25.058 106 HG2 LYS 16 HG2 LYS 16 12.723 19.051 27.618 107 HG3 LYS 16 HG1 LYS 16 14.288 18.327 27.284 108 HD2 LYS 16 HD2 LYS 16 14.479 20.665 28.073 109 HD3 LYS 16 HD1 LYS 16 15.163 20.438 26.459 110 HE2 LYS 16 HE2 LYS 16 13.878 22.552 26.670 111 HE3 LYS 16 HE1 LYS 16 13.249 21.481 25.420 112 HZ1 LYS 16 HZ1 LYS 16 11.507 22.444 26.726 113 HZ2 LYS 16 HZ2 LYS 16 11.543 20.777 26.941 114 HZ3 LYS 16 HZ3 LYS 16 12.149 21.792 28.137 115 HN1 NH2 17 H2 NH2 17 9.442 18.584 26.771 116 HN2 NH2 17 H1 NH2 17 11.111 18.888 27.192 117 H1 ACE 0 H1 ACE 0 30.360 11.267 15.763 118 H2 ACE 0 H2 ACE 0 30.100 12.501 14.512 119 H3 ACE 0 H3 ACE 0 31.753 12.098 15.043 120 H ASP 1 HN ASP 1 29.506 12.106 17.594 121 HA ASP 1 HA ASP 1 29.224 13.329 19.443 122 HB2 ASP 1 HB2 ASP 1 31.761 13.764 19.125 123 HB3 ASP 1 HB1 ASP 1 31.288 15.379 18.613 124 H ALA 2 HN ALA 2 29.153 16.172 19.785 125 HA ALA 2 HA ALA 2 27.834 17.502 17.606 126 HB1 ALA 2 HB1 ALA 2 25.660 17.859 18.799 127 HB2 ALA 2 HB2 ALA 2 25.901 16.202 18.242 128 HB3 ALA 2 HB3 ALA 2 26.129 16.598 19.955 129 H GLU 3 HN GLU 3 29.334 17.458 20.711 130 HA GLU 3 HA GLU 3 28.426 19.932 21.733 131 HB2 GLU 3 HB2 GLU 3 30.910 18.344 22.436 132 HB3 GLU 3 HB1 GLU 3 30.246 19.706 23.345 133 HG2 GLU 3 HG2 GLU 3 28.041 18.393 23.480 134 HG3 GLU 3 HG1 GLU 3 28.935 16.994 22.888 135 H PHE 4 HN PHE 4 30.514 19.486 19.088 136 HA PHE 4 HA PHE 4 32.132 21.848 19.314 137 HB2 PHE 4 HB2 PHE 4 32.230 21.606 16.816 138 HB3 PHE 4 HB1 PHE 4 32.692 20.176 17.726 139 HD1 PHE 4 HD1 PHE 4 29.886 21.653 15.728 140 HD2 PHE 4 HD2 PHE 4 31.636 18.081 17.404 141 HE1 PHE 4 HE1 PHE 4 28.282 20.258 14.449 142 HE2 PHE 4 HE2 PHE 4 30.052 16.699 16.096 143 HZ PHE 4 HZ PHE 4 28.372 17.778 14.621 144 H GLY 5 HN GLY 5 28.747 21.313 18.673 145 HA2 GLY 5 HA2 GLY 5 28.279 24.240 18.427 146 HA3 GLY 5 HA1 GLY 5 27.423 23.056 17.415 147 H HIS 6 HN HIS 6 28.150 22.150 20.765 148 HA HIS 6 HA HIS 6 25.452 22.913 21.692 149 HB2 HIS 6 HB2 HIS 6 24.954 20.782 20.762 150 HB3 HIS 6 HB1 HIS 6 26.418 20.054 21.360 151 HD2 HIS 6 HD2 HIS 6 26.562 19.838 24.227 152 HE1 HIS 6 HE1 HIS 6 22.381 19.259 24.551 153 HE2 HIS 6 HE2 HIS 6 24.614 19.025 25.745 154 H ASP 7 HN ASP 7 25.406 23.488 23.732 155 HA ASP 7 HA ASP 7 27.173 22.089 25.643 156 HB2 ASP 7 HB2 ASP 7 27.460 24.008 27.023 157 HB3 ASP 7 HB1 ASP 7 28.005 24.439 25.407 158 H SER 8 HN SER 8 24.023 23.344 24.702 159 HA SER 8 HA SER 8 22.677 21.680 26.637 160 HB2 SER 8 HB2 SER 8 21.520 23.441 27.842 161 HB3 SER 8 HB1 SER 8 23.265 23.518 28.111 162 HG SER 8 HG SER 8 22.502 25.569 27.740 163 H GLY 9 HN GLY 9 20.454 24.013 26.205 164 HA2 GLY 9 HA2 GLY 9 18.800 24.180 24.419 165 HA3 GLY 9 HA1 GLY 9 19.289 22.560 23.858 166 H PHE 10 HN PHE 10 19.173 23.142 27.314 167 HA PHE 10 HA PHE 10 16.802 21.454 27.645 168 HB2 PHE 10 HB2 PHE 10 17.397 21.828 30.131 169 HB3 PHE 10 HB1 PHE 10 18.288 20.745 29.112 170 HD1 PHE 10 HD1 PHE 10 18.634 24.486 29.713 171 HD2 PHE 10 HD2 PHE 10 20.499 20.596 29.730 172 HE1 PHE 10 HE1 PHE 10 20.711 25.486 30.564 173 HE2 PHE 10 HE2 PHE 10 22.611 21.627 30.479 174 HZ PHE 10 HZ PHE 10 22.722 24.069 30.946 175 H GLU 11 HN GLU 11 16.675 23.651 30.204 176 HA GLU 11 HA GLU 11 14.167 24.586 29.299 177 HB2 GLU 11 HB2 GLU 11 13.881 25.544 31.347 178 HB3 GLU 11 HB1 GLU 11 14.975 24.222 31.699 179 HG2 GLU 11 HG2 GLU 11 15.650 27.195 31.504 180 HG3 GLU 11 HG1 GLU 11 15.578 26.214 32.961 181 H VAL 12 HN VAL 12 17.370 26.137 29.147 182 HA VAL 12 HA VAL 12 16.188 28.262 27.464 183 HB VAL 12 HB VAL 12 18.109 28.760 29.052 184 HG11 VAL 12 HG11 VAL 12 20.381 28.332 28.266 185 HG12 VAL 12 HG12 VAL 12 19.562 26.794 28.619 186 HG13 VAL 12 HG13 VAL 12 19.799 27.334 26.939 187 HG21 VAL 12 HG21 VAL 12 19.179 30.267 27.435 188 HG22 VAL 12 HG22 VAL 12 18.450 29.375 26.092 189 HG23 VAL 12 HG23 VAL 12 17.420 30.252 27.242 190 H ARG 13 HN ARG 13 16.248 28.154 25.290 191 HA ARG 13 HA ARG 13 16.900 25.606 23.976 192 HB2 ARG 13 HB2 ARG 13 15.564 28.209 23.211 193 HB3 ARG 13 HB1 ARG 13 16.019 27.045 21.976 194 HG2 ARG 13 HG2 ARG 13 13.597 27.032 22.866 195 HG3 ARG 13 HG1 ARG 13 14.414 25.517 22.573 196 HD2 ARG 13 HD2 ARG 13 14.835 25.244 25.010 197 HD3 ARG 13 HD1 ARG 13 14.026 26.790 25.310 198 HE ARG 13 HE ARG 13 12.424 24.895 23.793 199 HH11 ARG 13 HH11 ARG 13 13.264 25.837 27.138 200 HH12 ARG 13 HH12 ARG 13 11.772 25.206 27.786 201 HH21 ARG 13 HH21 ARG 13 10.536 24.056 24.711 202 HH22 ARG 13 HH22 ARG 13 10.247 24.201 26.429 203 H HIS 14 HN HIS 14 18.226 25.653 21.950 204 HA HIS 14 HA HIS 14 20.831 26.148 22.498 205 HB2 HIS 14 HB2 HIS 14 19.297 25.492 20.088 206 HB3 HIS 14 HB1 HIS 14 20.738 26.414 19.703 207 HD1 HIS 14 HD1 HIS 14 22.878 24.994 19.478 208 HD2 HIS 14 HD2 HIS 14 19.884 23.274 21.867 209 HE1 HIS 14 HE1 HIS 14 23.682 22.652 20.109 210 H GLN 15 HN GLN 15 22.185 27.752 22.666 211 HA GLN 15 HA GLN 15 21.017 30.380 22.580 212 HB2 GLN 15 HB2 GLN 15 23.734 29.574 23.646 213 HB3 GLN 15 HB1 GLN 15 22.787 31.012 24.025 214 HG2 GLN 15 HG2 GLN 15 22.206 29.800 25.868 215 HG3 GLN 15 HG1 GLN 15 20.980 29.143 24.811 216 HE21 GLN 15 HE21 GLN 15 23.998 28.591 26.519 217 HE22 GLN 15 HE22 GLN 15 24.127 26.872 26.217 218 H LYS 16 HN LYS 16 23.894 28.861 21.038 219 HA LYS 16 HA LYS 16 23.763 30.764 18.866 220 HB2 LYS 16 HB2 LYS 16 25.018 32.047 20.593 221 HB3 LYS 16 HB1 LYS 16 26.249 30.775 20.624 222 HG2 LYS 16 HG2 LYS 16 26.938 31.260 18.378 223 HG3 LYS 16 HG1 LYS 16 25.514 32.278 18.083 224 HD2 LYS 16 HD2 LYS 16 26.296 33.925 19.717 225 HD3 LYS 16 HD1 LYS 16 27.706 32.909 20.111 226 HE2 LYS 16 HE2 LYS 16 28.575 33.153 17.864 227 HE3 LYS 16 HE1 LYS 16 27.109 33.993 17.328 228 HZ1 LYS 16 HZ1 LYS 16 28.883 35.522 17.766 229 HZ2 LYS 16 HZ2 LYS 16 27.620 35.768 18.849 230 HZ3 LYS 16 HZ3 LYS 16 29.016 34.977 19.351 231 HN1 NH2 17 H2 NH2 17 25.558 28.455 16.907 232 HN2 NH2 17 H1 NH2 17 24.819 30.039 17.007
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