NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type |
582991 | 2mgt | 19602 | 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 -12.392 -4.498 -1.936 2 H2 ACE 0 H2 ACE 0 -12.455 -5.757 -3.177 3 H3 ACE 0 H3 ACE 0 -12.325 -4.030 -3.616 4 H ASP 1 H ASP 1 -14.358 -4.052 -1.048 5 HA ASP 1 HA ASP 1 -16.805 -4.181 -2.708 6 HB2 ASP 1 HB2 ASP 1 -16.250 -6.307 -1.219 7 HB3 ASP 1 HB1 ASP 1 -16.835 -5.279 0.100 8 H ALA 2 H ALA 2 -18.520 -2.955 -1.899 9 HA ALA 2 HA ALA 2 -17.592 -0.418 -1.830 10 HB1 ALA 2 HB1 ALA 2 -19.878 0.229 -1.777 11 HB2 ALA 2 HB2 ALA 2 -19.729 -1.271 -2.703 12 HB3 ALA 2 HB3 ALA 2 -20.359 -1.329 -1.036 13 H GLU 3 H GLU 3 -18.856 -2.160 1.007 14 HA GLU 3 HA GLU 3 -19.166 0.011 2.739 15 HB2 GLU 3 HB2 GLU 3 -19.228 -1.705 4.502 16 HB3 GLU 3 HB1 GLU 3 -20.161 -2.173 3.069 17 HG2 GLU 3 HG2 GLU 3 -18.186 -3.518 2.286 18 HG3 GLU 3 HG1 GLU 3 -17.392 -3.168 3.843 19 H PHE 4 H PHE 4 -16.179 -1.707 1.995 20 HA PHE 4 HA PHE 4 -14.746 0.063 3.906 21 HB2 PHE 4 HB2 PHE 4 -13.092 -1.592 4.032 22 HB3 PHE 4 HB1 PHE 4 -14.662 -2.379 4.325 23 HD1 PHE 4 HD1 PHE 4 -11.948 -1.876 1.899 24 HD2 PHE 4 HD2 PHE 4 -15.537 -3.990 2.849 25 HE1 PHE 4 HE1 PHE 4 -11.417 -3.556 0.116 26 HE2 PHE 4 HE2 PHE 4 -14.952 -5.764 1.191 27 HZ PHE 4 HZ PHE 4 -12.856 -5.584 -0.119 28 H ARG 5 H ARG 5 -15.234 -0.593 0.573 29 HA ARG 5 HA ARG 5 -12.950 0.998 -0.324 30 HB2 ARG 5 HB2 ARG 5 -15.510 -0.018 -1.593 31 HB3 ARG 5 HB1 ARG 5 -14.405 1.060 -2.435 32 HG2 ARG 5 HG2 ARG 5 -13.738 -1.727 -1.388 33 HG3 ARG 5 HG1 ARG 5 -13.959 -1.271 -3.077 34 HD2 ARG 5 HD2 ARG 5 -11.747 -0.426 -1.210 35 HD3 ARG 5 HD1 ARG 5 -11.638 -1.461 -2.625 36 HE ARG 5 HE ARG 5 -12.097 1.502 -2.587 37 HH11 ARG 5 1HH1 ARG 5 -11.263 -1.392 -4.444 38 HH12 ARG 5 1HH2 ARG 5 -10.729 -0.481 -5.834 39 HH21 ARG 5 2HH1 ARG 5 -11.392 2.668 -4.426 40 HH22 ARG 5 2HH2 ARG 5 -10.792 1.800 -5.821 41 H ARG 6 H ARG 6 -13.357 2.408 1.474 42 HA ARG 6 HA ARG 6 -15.391 4.427 1.094 43 HB2 ARG 6 HB2 ARG 6 -13.594 3.648 3.393 44 HB3 ARG 6 HB1 ARG 6 -14.744 5.005 3.464 45 HG2 ARG 6 HG2 ARG 6 -15.430 2.068 3.038 46 HG3 ARG 6 HG1 ARG 6 -15.466 2.914 4.581 47 HD2 ARG 6 HD2 ARG 6 -17.674 2.871 4.055 48 HD3 ARG 6 HD1 ARG 6 -17.194 4.489 3.535 49 HE ARG 6 HE ARG 6 -17.495 2.062 1.783 50 HH11 ARG 6 2HH1 ARG 6 -18.128 5.524 2.311 51 HH12 ARG 6 2HH2 ARG 6 -18.840 5.731 0.728 52 HH21 ARG 6 1HH1 ARG 6 -18.393 2.394 -0.230 53 HH22 ARG 6 1HH2 ARG 6 -19.000 3.973 -0.688 54 H ASP 7 H ASP 7 -14.782 6.567 1.057 55 HA ASP 7 HA ASP 7 -12.290 7.296 -0.254 56 HB2 ASP 7 HB2 ASP 7 -14.735 8.821 0.772 57 HB3 ASP 7 HB1 ASP 7 -13.427 9.563 -0.069 58 H SER 8 H SER 8 -13.547 7.182 2.978 59 HA SER 8 HA SER 8 -12.236 9.450 3.968 60 HB2 SER 8 HB2 SER 8 -13.844 7.195 5.216 61 HB3 SER 8 HB1 SER 8 -13.297 8.609 6.112 62 HG SER 8 HG SER 8 -15.364 8.978 5.231 63 H GLY 9 H GLY 9 -10.437 6.986 3.052 64 HA2 GLY 9 HA2 GLY 9 -8.747 6.917 5.479 65 HA3 GLY 9 HA1 GLY 9 -8.967 5.514 4.431 66 H TYR 10 H TYR 10 -6.886 6.853 1.882 67 HA TYR 10 HA TYR 10 -6.899 4.754 3.859 68 HB2 TYR 10 HB2 TYR 10 -8.999 5.150 1.938 69 HB3 TYR 10 HB1 TYR 10 -7.967 3.958 1.223 70 HD1 TYR 10 HD1 TYR 10 -7.055 2.330 3.550 71 HD2 TYR 10 HD2 TYR 10 -10.849 4.190 2.842 72 HE1 TYR 10 HE1 TYR 10 -8.117 0.615 4.899 73 HE2 TYR 10 HE2 TYR 10 -11.956 2.430 4.160 74 HH TYR 10 HH TYR 10 -11.706 0.455 5.310 75 H GLU 11 H GLU 11 -5.393 3.125 3.281 76 HA GLU 11 HA GLU 11 -5.081 2.871 0.390 77 HB2 GLU 11 HB2 GLU 11 -2.884 3.495 1.350 78 HB3 GLU 11 HB1 GLU 11 -2.990 2.141 2.459 79 HG2 GLU 11 HG2 GLU 11 -3.324 0.690 0.269 80 HG3 GLU 11 HG1 GLU 11 -2.633 2.055 -0.576 81 H VAL 12 H VAL 12 -6.786 1.483 0.279 82 HA VAL 12 HA VAL 12 -7.741 -0.193 2.233 83 HB VAL 12 HB VAL 12 -8.157 -0.121 -0.762 84 HG11 VAL 12 HG11 VAL 12 -10.211 -1.502 -0.353 85 HG12 VAL 12 HG12 VAL 12 -8.738 -2.418 -0.118 86 HG13 VAL 12 HG13 VAL 12 -9.648 -1.818 1.295 87 HG21 VAL 12 HG21 VAL 12 -10.309 0.856 -0.062 88 HG22 VAL 12 HG22 VAL 12 -9.858 0.645 1.650 89 HG23 VAL 12 HG23 VAL 12 -8.957 1.778 0.605 90 H HIS 13 H HIS 13 -5.011 -0.823 0.211 91 HA HIS 13 HA HIS 13 -5.270 -3.543 0.059 92 HB2 HIS 13 HB2 HIS 13 -3.683 -2.175 -1.223 93 HB3 HIS 13 HB1 HIS 13 -2.804 -1.789 0.266 94 HD1 HIS 13 HD1 HIS 13 -3.521 -4.888 -1.931 95 HD2 HIS 13 HD2 HIS 13 -0.825 -3.360 0.910 96 HE1 HIS 13 HE1 HIS 13 -1.659 -6.599 -1.700 97 H HIS 14 H HIS 14 -4.601 -1.664 2.842 98 HA HIS 14 HA HIS 14 -3.529 -3.967 4.382 99 HB2 HIS 14 HB2 HIS 14 -3.630 -0.981 4.948 100 HB3 HIS 14 HB1 HIS 14 -2.995 -2.176 6.052 101 HD1 HIS 14 HD1 HIS 14 -0.778 -3.683 4.919 102 HD2 HIS 14 HD2 HIS 14 -2.021 -0.068 3.211 103 HE1 HIS 14 HE1 HIS 14 1.087 -2.934 3.329 104 H GLN 15 H GLN 15 -6.564 -2.832 3.657 105 HA GLN 15 HA GLN 15 -7.572 -3.999 6.102 106 HB2 GLN 15 HB2 GLN 15 -8.520 -1.543 4.672 107 HB3 GLN 15 HB1 GLN 15 -9.696 -2.533 5.477 108 HG2 GLN 15 HG2 GLN 15 -7.246 -1.425 6.900 109 HG3 GLN 15 HG1 GLN 15 -8.834 -0.678 6.916 110 HE21 GLN 15 HE21 GLN 15 -8.525 -0.942 9.299 111 HE22 GLN 15 HE22 GLN 15 -9.040 -2.450 10.029 112 H LYS 16 H LYS 16 -9.891 -4.750 5.755 113 HA LYS 16 HA LYS 16 -9.621 -6.650 3.465 114 HB2 LYS 16 HB2 LYS 16 -10.758 -7.108 6.249 115 HB3 LYS 16 HB1 LYS 16 -10.608 -8.309 4.955 116 HG2 LYS 16 HG2 LYS 16 -8.117 -7.910 4.952 117 HG3 LYS 16 HG1 LYS 16 -8.332 -6.905 6.393 118 HD2 LYS 16 HD2 LYS 16 -9.315 -8.889 7.591 119 HD3 LYS 16 HD1 LYS 16 -9.106 -9.852 6.126 120 HE2 LYS 16 HE2 LYS 16 -7.265 -10.291 7.643 121 HE3 LYS 16 HE1 LYS 16 -6.657 -9.440 6.208 122 HZ1 LYS 16 HZ1 LYS 16 -5.771 -8.577 8.260 123 HZ2 LYS 16 HZ2 LYS 16 -6.615 -7.432 7.441 124 HZ3 LYS 16 HZ3 LYS 16 -7.282 -8.152 8.766 125 HN1 NH2 17 H2 NH2 17 -13.349 -5.048 4.213 126 HN2 NH2 17 H1 NH2 17 -12.060 -4.773 5.361 127 H1 ACE 0 H1 ACE 0 11.268 5.866 -3.810 128 H2 ACE 0 H2 ACE 0 10.147 6.721 -4.863 129 H3 ACE 0 H3 ACE 0 10.196 4.948 -4.878 130 H ASP 1 H ASP 1 13.355 5.769 -4.535 131 HA ASP 1 HA ASP 1 13.958 6.217 -7.392 132 HB2 ASP 1 HB2 ASP 1 15.119 7.531 -5.530 133 HB3 ASP 1 HB1 ASP 1 15.869 6.016 -5.040 134 H ALA 2 H ALA 2 15.676 4.910 -8.366 135 HA ALA 2 HA ALA 2 14.838 2.339 -8.764 136 HB1 ALA 2 HB1 ALA 2 16.932 2.045 -9.978 137 HB2 ALA 2 HB2 ALA 2 16.201 3.632 -10.309 138 HB3 ALA 2 HB3 ALA 2 17.597 3.505 -9.214 139 H GLU 3 H GLU 3 17.289 3.315 -6.426 140 HA GLU 3 HA GLU 3 18.606 0.822 -6.189 141 HB2 GLU 3 HB2 GLU 3 18.300 2.978 -4.086 142 HB3 GLU 3 HB1 GLU 3 19.665 1.851 -4.288 143 HG2 GLU 3 HG2 GLU 3 19.994 2.994 -6.573 144 HG3 GLU 3 HG1 GLU 3 18.809 4.198 -5.995 145 H PHE 4 H PHE 4 15.883 2.266 -4.475 146 HA PHE 4 HA PHE 4 15.384 -0.265 -3.007 147 HB2 PHE 4 HB2 PHE 4 14.484 1.021 -1.245 148 HB3 PHE 4 HB1 PHE 4 16.095 1.609 -1.645 149 HD1 PHE 4 HD1 PHE 4 12.539 2.333 -1.723 150 HD2 PHE 4 HD2 PHE 4 16.444 3.760 -2.657 151 HE1 PHE 4 HE1 PHE 4 11.623 4.678 -1.855 152 HE2 PHE 4 HE2 PHE 4 15.570 6.111 -2.816 153 HZ PHE 4 HZ PHE 4 13.168 6.558 -2.406 154 H ARG 5 H ARG 5 14.122 1.528 -5.543 155 HA ARG 5 HA ARG 5 11.481 0.257 -5.456 156 HB2 ARG 5 HB2 ARG 5 13.100 1.742 -7.510 157 HB3 ARG 5 HB1 ARG 5 11.665 0.849 -7.971 158 HG2 ARG 5 HG2 ARG 5 11.763 3.130 -5.940 159 HG3 ARG 5 HG1 ARG 5 11.132 3.227 -7.581 160 HD2 ARG 5 HD2 ARG 5 9.903 1.828 -5.225 161 HD3 ARG 5 HD1 ARG 5 9.225 3.106 -6.221 162 HE ARG 5 HE ARG 5 9.298 0.225 -6.698 163 HH11 ARG 5 2HH1 ARG 5 8.918 3.367 -8.349 164 HH12 ARG 5 2HH2 ARG 5 8.194 2.616 -9.751 165 HH21 ARG 5 1HH1 ARG 5 8.492 -0.656 -8.535 166 HH22 ARG 5 1HH2 ARG 5 8.022 0.347 -9.885 167 H ARG 6 H ARG 6 12.407 -1.673 -4.659 168 HA ARG 6 HA ARG 6 13.653 -3.458 -6.591 169 HB2 ARG 6 HB2 ARG 6 13.708 -3.245 -3.563 170 HB3 ARG 6 HB1 ARG 6 14.475 -4.578 -4.462 171 HG2 ARG 6 HG2 ARG 6 15.140 -1.625 -4.682 172 HG3 ARG 6 HG1 ARG 6 15.983 -2.774 -3.639 173 HD2 ARG 6 HD2 ARG 6 17.446 -2.853 -5.354 174 HD3 ARG 6 HD1 ARG 6 16.322 -4.074 -5.962 175 HE ARG 6 HE ARG 6 16.224 -1.192 -6.750 176 HH11 ARG 6 2HH1 ARG 6 16.482 -4.604 -7.738 177 HH12 ARG 6 2HH2 ARG 6 16.368 -4.227 -9.434 178 HH21 ARG 6 1HH1 ARG 6 16.006 -0.775 -8.960 179 HH22 ARG 6 1HH2 ARG 6 16.098 -2.069 -10.134 180 H ASP 7 H ASP 7 12.857 -5.607 -6.683 181 HA ASP 7 HA ASP 7 10.175 -6.194 -5.745 182 HB2 ASP 7 HB2 ASP 7 12.372 -7.826 -7.030 183 HB3 ASP 7 HB1 ASP 7 10.789 -8.489 -6.602 184 H SER 8 H SER 8 13.231 -6.231 -4.264 185 HA SER 8 HA SER 8 13.090 -8.564 -2.759 186 HB2 SER 8 HB2 SER 8 14.795 -6.100 -2.319 187 HB3 SER 8 HB1 SER 8 15.103 -7.725 -1.670 188 HG SER 8 HG SER 8 16.227 -7.173 -3.649 189 H GLY 9 H GLY 9 10.809 -6.434 -2.323 190 HA2 GLY 9 HA2 GLY 9 10.604 -6.848 0.589 191 HA3 GLY 9 HA1 GLY 9 10.296 -5.265 -0.072 192 H TYR 10 H TYR 10 7.247 -6.234 -1.719 193 HA TYR 10 HA TYR 10 8.219 -4.314 0.109 194 HB2 TYR 10 HB2 TYR 10 9.562 -4.662 -2.420 195 HB3 TYR 10 HB1 TYR 10 8.501 -3.331 -2.637 196 HD1 TYR 10 HD1 TYR 10 8.597 -2.094 0.143 197 HD2 TYR 10 HD2 TYR 10 11.689 -3.846 -2.259 198 HE1 TYR 10 HE1 TYR 10 10.216 -0.559 1.149 199 HE2 TYR 10 HE2 TYR 10 13.337 -2.300 -1.265 200 HH TYR 10 HH TYR 10 13.659 -0.448 0.097 201 H GLU 11 H GLU 11 6.871 -2.560 0.139 202 HA GLU 11 HA GLU 11 5.329 -1.959 -2.233 203 HB2 GLU 11 HB2 GLU 11 3.841 -3.118 -0.502 204 HB3 GLU 11 HB1 GLU 11 4.167 -1.747 0.562 205 HG2 GLU 11 HG2 GLU 11 3.430 -0.433 -1.727 206 HG3 GLU 11 HG1 GLU 11 2.482 -1.925 -1.876 207 H VAL 12 H VAL 12 7.082 -0.564 -2.527 208 HA VAL 12 HA VAL 12 8.644 0.637 -0.699 209 HB VAL 12 HB VAL 12 8.186 1.417 -3.594 210 HG11 VAL 12 HG11 VAL 12 10.629 2.254 -3.390 211 HG12 VAL 12 HG12 VAL 12 9.427 3.246 -2.595 212 HG13 VAL 12 HG13 VAL 12 10.415 2.122 -1.641 213 HG21 VAL 12 HG21 VAL 12 10.124 -0.016 -3.994 214 HG22 VAL 12 HG22 VAL 12 10.295 -0.320 -2.256 215 HG23 VAL 12 HG23 VAL 12 8.905 -0.954 -3.157 216 H HIS 13 H HIS 13 5.613 1.813 -1.880 217 HA HIS 13 HA HIS 13 6.164 4.482 -1.887 218 HB2 HIS 13 HB2 HIS 13 3.397 3.404 -1.308 219 HB3 HIS 13 HB1 HIS 13 3.893 4.834 -2.240 220 HD1 HIS 13 HD1 HIS 13 5.673 3.860 -4.455 221 HD2 HIS 13 HD2 HIS 13 2.619 1.478 -2.833 222 HE1 HIS 13 HE1 HIS 13 5.279 1.955 -6.109 223 H HIS 14 H HIS 14 5.552 2.454 0.842 224 HA HIS 14 HA HIS 14 6.217 4.725 2.530 225 HB2 HIS 14 HB2 HIS 14 4.377 4.529 4.074 226 HB3 HIS 14 HB1 HIS 14 3.752 4.879 2.465 227 HD1 HIS 14 HD1 HIS 14 3.705 2.174 5.124 228 HD2 HIS 14 HD2 HIS 14 2.456 2.850 1.167 229 HE1 HIS 14 HE1 HIS 14 2.033 0.312 4.531 230 H GLN 15 H GLN 15 6.919 1.728 1.676 231 HA GLN 15 HA GLN 15 7.820 0.900 4.320 232 HB2 GLN 15 HB2 GLN 15 7.826 -0.509 1.644 233 HB3 GLN 15 HB1 GLN 15 8.496 -1.163 3.132 234 HG2 GLN 15 HG2 GLN 15 6.277 -1.079 4.199 235 HG3 GLN 15 HG1 GLN 15 5.555 -0.476 2.718 236 HE21 GLN 15 HE21 GLN 15 4.215 -2.493 3.019 237 HE22 GLN 15 HE22 GLN 15 4.836 -3.995 2.355 238 H LYS 16 H LYS 16 10.010 0.164 4.438 239 HA LYS 16 HA LYS 16 11.951 1.328 2.537 240 HB2 LYS 16 HB2 LYS 16 11.941 1.830 5.546 241 HB3 LYS 16 HB1 LYS 16 13.263 2.234 4.436 242 HG2 LYS 16 HG2 LYS 16 11.624 3.638 3.109 243 HG3 LYS 16 HG1 LYS 16 10.448 3.399 4.421 244 HD2 LYS 16 HD2 LYS 16 11.974 4.479 6.020 245 HD3 LYS 16 HD1 LYS 16 13.202 4.640 4.729 246 HE2 LYS 16 HE2 LYS 16 11.676 5.962 3.385 247 HE3 LYS 16 HE1 LYS 16 10.443 5.879 4.663 248 HZ1 LYS 16 HZ1 LYS 16 11.726 7.894 4.729 249 HZ2 LYS 16 HZ2 LYS 16 11.911 7.011 6.109 250 HZ3 LYS 16 HZ3 LYS 16 13.116 7.024 4.986 251 HN1 NH2 17 H2 NH2 17 14.377 -1.087 3.566 252 HN2 NH2 17 H1 NH2 17 14.189 0.563 3.019 Start of MODEL 2 1 H1 ACE 0 H1 ACE 0 -11.365 -3.131 -3.600 2 H2 ACE 0 H2 ACE 0 -10.995 -3.567 -1.919 3 H3 ACE 0 H3 ACE 0 -11.204 -4.837 -3.146 4 H ASP 1 H ASP 1 -12.708 -4.513 -0.611 5 HA ASP 1 HA ASP 1 -15.346 -4.961 -1.594 6 HB2 ASP 1 HB2 ASP 1 -14.190 -5.852 0.546 7 HB3 ASP 1 HB1 ASP 1 -14.622 -4.289 1.267 8 H ALA 2 H ALA 2 -17.218 -3.705 -1.295 9 HA ALA 2 HA ALA 2 -17.199 -0.970 -1.776 10 HB1 ALA 2 HB1 ALA 2 -19.129 -2.456 -2.134 11 HB2 ALA 2 HB2 ALA 2 -19.288 -2.699 -0.376 12 HB3 ALA 2 HB3 ALA 2 -19.581 -1.104 -1.080 13 H GLU 3 H GLU 3 -17.505 -2.660 1.393 14 HA GLU 3 HA GLU 3 -17.880 -0.243 2.879 15 HB2 GLU 3 HB2 GLU 3 -17.782 -1.635 4.813 16 HB3 GLU 3 HB1 GLU 3 -18.694 -2.475 3.560 17 HG2 GLU 3 HG2 GLU 3 -16.380 -3.624 3.024 18 HG3 GLU 3 HG1 GLU 3 -15.896 -3.014 4.595 19 H PHE 4 H PHE 4 -14.958 -1.671 1.631 20 HA PHE 4 HA PHE 4 -13.371 -0.001 3.530 21 HB2 PHE 4 HB2 PHE 4 -12.408 -2.134 1.625 22 HB3 PHE 4 HB1 PHE 4 -11.466 -1.296 2.866 23 HD1 PHE 4 HD2 PHE 4 -13.269 -1.338 5.231 24 HD2 PHE 4 HD1 PHE 4 -12.463 -4.354 2.273 25 HE1 PHE 4 HE2 PHE 4 -13.887 -3.102 6.859 26 HE2 PHE 4 HE1 PHE 4 -13.094 -6.124 3.890 27 HZ PHE 4 HZ PHE 4 -13.807 -5.498 6.196 28 H ARG 5 H ARG 5 -14.405 -0.170 0.182 29 HA ARG 5 HA ARG 5 -12.525 1.880 -0.695 30 HB2 ARG 5 HB2 ARG 5 -15.051 0.687 -1.903 31 HB3 ARG 5 HB1 ARG 5 -14.109 1.955 -2.671 32 HG2 ARG 5 HG2 ARG 5 -13.350 -0.930 -2.266 33 HG3 ARG 5 HG1 ARG 5 -13.445 0.000 -3.747 34 HD2 ARG 5 HD2 ARG 5 -11.321 0.136 -1.590 35 HD3 ARG 5 HD1 ARG 5 -11.144 -0.470 -3.223 36 HE ARG 5 HE ARG 5 -11.920 2.367 -2.880 37 HH11 ARG 5 1HH1 ARG 5 -9.300 0.094 -3.695 38 HH12 ARG 5 1HH2 ARG 5 -8.249 1.374 -4.253 39 HH21 ARG 5 2HH2 ARG 5 -10.500 3.968 -3.610 40 HH22 ARG 5 2HH1 ARG 5 -8.922 3.535 -4.223 41 H ARG 6 H ARG 6 -13.111 2.931 1.435 42 HA ARG 6 HA ARG 6 -15.481 4.643 1.433 43 HB2 ARG 6 HB2 ARG 6 -13.271 4.231 3.471 44 HB3 ARG 6 HB1 ARG 6 -14.763 5.108 3.751 45 HG2 ARG 6 HG2 ARG 6 -14.540 2.125 3.165 46 HG3 ARG 6 HG1 ARG 6 -14.692 2.845 4.753 47 HD2 ARG 6 HD2 ARG 6 -16.859 2.142 4.290 48 HD3 ARG 6 HD1 ARG 6 -16.888 3.853 3.958 49 HE ARG 6 HE ARG 6 -16.661 1.725 1.863 50 HH11 ARG 6 2HH1 ARG 6 -18.038 4.853 2.889 51 HH12 ARG 6 2HH2 ARG 6 -19.038 4.976 1.457 52 HH21 ARG 6 1HH2 ARG 6 -17.983 1.958 0.048 53 HH22 ARG 6 1HH1 ARG 6 -19.013 3.361 -0.115 54 H ASP 7 H ASP 7 -15.293 6.913 1.747 55 HA ASP 7 HA ASP 7 -13.199 8.309 0.385 56 HB2 ASP 7 HB2 ASP 7 -14.334 10.298 1.145 57 HB3 ASP 7 HB1 ASP 7 -15.497 9.129 0.532 58 H SER 8 H SER 8 -13.913 7.785 3.839 59 HA SER 8 HA SER 8 -11.764 9.426 4.759 60 HB2 SER 8 HB2 SER 8 -13.663 7.541 6.206 61 HB3 SER 8 HB1 SER 8 -12.578 8.704 6.990 62 HG SER 8 HG SER 8 -14.647 9.575 6.688 63 H GLY 9 H GLY 9 -10.098 8.087 3.394 64 HA2 GLY 9 HA2 GLY 9 -8.376 6.837 5.271 65 HA3 GLY 9 HA1 GLY 9 -9.110 5.627 4.233 66 H TYR 10 H TYR 10 -6.845 6.608 1.619 67 HA TYR 10 HA TYR 10 -6.978 4.552 3.624 68 HB2 TYR 10 HB2 TYR 10 -9.237 4.957 1.923 69 HB3 TYR 10 HB1 TYR 10 -8.343 3.666 1.183 70 HD1 TYR 10 HD1 TYR 10 -7.327 2.042 3.440 71 HD2 TYR 10 HD2 TYR 10 -11.056 4.135 2.970 72 HE1 TYR 10 HE1 TYR 10 -8.385 0.459 4.992 73 HE2 TYR 10 HE2 TYR 10 -12.137 2.538 4.527 74 HH TYR 10 HH TYR 10 -10.395 -0.169 6.033 75 H GLU 11 H GLU 11 -5.733 2.783 2.910 76 HA GLU 11 HA GLU 11 -5.440 2.472 0.047 77 HB2 GLU 11 HB2 GLU 11 -3.226 3.385 0.934 78 HB3 GLU 11 HB1 GLU 11 -3.125 1.909 1.898 79 HG2 GLU 11 HG2 GLU 11 -3.610 0.735 -0.460 80 HG3 GLU 11 HG1 GLU 11 -2.982 2.264 -1.096 81 H VAL 12 H VAL 12 -6.962 0.983 0.064 82 HA VAL 12 HA VAL 12 -7.730 -0.536 2.255 83 HB VAL 12 HB VAL 12 -8.459 -0.515 -0.679 84 HG11 VAL 12 HG11 VAL 12 -9.013 -2.806 -0.044 85 HG12 VAL 12 HG12 VAL 12 -9.749 -2.246 1.472 86 HG13 VAL 12 HG13 VAL 12 -10.494 -1.846 -0.093 87 HG21 VAL 12 HG21 VAL 12 -9.048 1.387 0.835 88 HG22 VAL 12 HG22 VAL 12 -10.463 0.522 0.253 89 HG23 VAL 12 HG23 VAL 12 -9.868 0.241 1.911 90 H HIS 13 H HIS 13 -5.178 -1.311 0.034 91 HA HIS 13 HA HIS 13 -5.303 -4.075 0.095 92 HB2 HIS 13 HB2 HIS 13 -2.769 -2.393 0.363 93 HB3 HIS 13 HB1 HIS 13 -2.878 -4.056 -0.200 94 HD1 HIS 13 HD1 HIS 13 -2.108 -1.020 -1.697 95 HD2 HIS 13 HD2 HIS 13 -4.935 -4.004 -2.491 96 HE1 HIS 13 HE1 HIS 13 -2.712 -0.788 -4.153 97 H HIS 14 H HIS 14 -4.500 -1.890 2.724 98 HA HIS 14 HA HIS 14 -3.247 -4.049 4.321 99 HB2 HIS 14 HB2 HIS 14 -3.444 -1.050 4.776 100 HB3 HIS 14 HB1 HIS 14 -2.522 -2.194 5.763 101 HD1 HIS 14 HD1 HIS 14 -0.700 -3.728 4.067 102 HD2 HIS 14 HD2 HIS 14 -2.084 0.032 2.848 103 HE1 HIS 14 HE1 HIS 14 0.838 -2.968 2.179 104 H GLN 15 H GLN 15 -6.416 -3.236 3.819 105 HA GLN 15 HA GLN 15 -7.250 -2.943 6.553 106 HB2 GLN 15 HB2 GLN 15 -8.462 -1.884 4.767 107 HB3 GLN 15 HB1 GLN 15 -8.741 -3.430 3.980 108 HG2 GLN 15 HG2 GLN 15 -10.697 -2.656 5.180 109 HG3 GLN 15 HG1 GLN 15 -10.147 -4.196 5.827 110 HE21 GLN 15 HE21 GLN 15 -10.231 -4.251 8.074 111 HE22 GLN 15 HE22 GLN 15 -10.033 -2.859 9.116 112 H LYS 16 H LYS 16 -8.304 -5.475 4.209 113 HA LYS 16 HA LYS 16 -8.933 -7.208 6.400 114 HB2 LYS 16 HB2 LYS 16 -10.293 -6.990 4.395 115 HB3 LYS 16 HB1 LYS 16 -8.995 -7.684 3.400 116 HG2 LYS 16 HG2 LYS 16 -9.183 -9.815 4.483 117 HG3 LYS 16 HG1 LYS 16 -10.200 -9.151 5.783 118 HD2 LYS 16 HD2 LYS 16 -11.994 -8.708 4.141 119 HD3 LYS 16 HD1 LYS 16 -11.017 -9.379 2.853 120 HE2 LYS 16 HE2 LYS 16 -10.882 -11.553 3.966 121 HE3 LYS 16 HE1 LYS 16 -11.729 -10.903 5.383 122 HZ1 LYS 16 HZ1 LYS 16 -13.632 -10.532 4.034 123 HZ2 LYS 16 HZ2 LYS 16 -12.863 -11.094 2.691 124 HZ3 LYS 16 HZ3 LYS 16 -13.192 -12.115 3.939 125 HN1 NH2 17 H2 NH2 17 -6.036 -6.971 4.391 126 HN2 NH2 17 H1 NH2 17 -5.281 -8.414 5.028 127 H1 ACE 0 H1 ACE 0 22.177 6.185 -4.445 128 H2 ACE 0 H2 ACE 0 23.091 6.346 -2.926 129 H3 ACE 0 H3 ACE 0 22.971 4.772 -3.731 130 H ASP 1 H ASP 1 20.460 4.313 -4.263 131 HA ASP 1 HA ASP 1 18.829 4.610 -1.779 132 HB2 ASP 1 HB2 ASP 1 18.168 4.075 -4.712 133 HB3 ASP 1 HB1 ASP 1 17.005 3.880 -3.408 134 H ALA 2 H ALA 2 20.579 2.381 -3.736 135 HA ALA 2 HA ALA 2 19.191 0.105 -3.948 136 HB1 ALA 2 HB1 ALA 2 21.360 -1.065 -3.871 137 HB2 ALA 2 HB2 ALA 2 21.468 0.456 -4.777 138 HB3 ALA 2 HB3 ALA 2 22.102 0.359 -3.118 139 H GLU 3 H GLU 3 20.746 1.143 -0.921 140 HA GLU 3 HA GLU 3 20.682 -1.193 0.561 141 HB2 GLU 3 HB2 GLU 3 20.795 0.288 2.518 142 HB3 GLU 3 HB1 GLU 3 21.907 0.753 1.233 143 HG2 GLU 3 HG2 GLU 3 20.261 2.526 0.506 144 HG3 GLU 3 HG1 GLU 3 19.243 2.091 1.880 145 H PHE 4 H PHE 4 17.970 1.073 0.039 146 HA PHE 4 HA PHE 4 16.241 -0.836 1.540 147 HB2 PHE 4 HB2 PHE 4 14.760 0.880 1.985 148 HB3 PHE 4 HB1 PHE 4 16.344 1.568 2.319 149 HD1 PHE 4 HD1 PHE 4 13.443 1.589 0.053 150 HD2 PHE 4 HD2 PHE 4 17.321 3.249 0.817 151 HE1 PHE 4 HE1 PHE 4 12.892 3.531 -1.423 152 HE2 PHE 4 HE2 PHE 4 16.789 5.176 -0.662 153 HZ PHE 4 HZ PHE 4 14.582 5.312 -1.796 154 H ARG 5 H ARG 5 17.033 0.405 -1.632 155 HA ARG 5 HA ARG 5 14.567 -0.690 -2.778 156 HB2 ARG 5 HB2 ARG 5 17.027 0.553 -4.028 157 HB3 ARG 5 HB1 ARG 5 15.665 -0.092 -4.949 158 HG2 ARG 5 HG2 ARG 5 15.638 2.239 -3.012 159 HG3 ARG 5 HG1 ARG 5 15.384 2.292 -4.756 160 HD2 ARG 5 HD2 ARG 5 13.518 1.128 -2.644 161 HD3 ARG 5 HD1 ARG 5 13.288 2.599 -3.548 162 HE ARG 5 HE ARG 5 13.137 -0.182 -4.600 163 HH11 ARG 5 2HH1 ARG 5 12.439 3.255 -5.131 164 HH12 ARG 5 2HH2 ARG 5 11.217 2.921 -6.336 165 HH21 ARG 5 1HH1 ARG 5 11.491 -0.559 -6.099 166 HH22 ARG 5 1HH2 ARG 5 10.680 0.786 -6.872 167 H ARG 6 H ARG 6 15.465 -2.468 -1.244 168 HA ARG 6 HA ARG 6 17.120 -4.531 -2.306 169 HB2 ARG 6 HB2 ARG 6 14.881 -4.430 -0.271 170 HB3 ARG 6 HB1 ARG 6 15.994 -5.797 -0.442 171 HG2 ARG 6 HG2 ARG 6 16.752 -2.957 0.414 172 HG3 ARG 6 HG1 ARG 6 16.417 -4.306 1.487 173 HD2 ARG 6 HD2 ARG 6 18.707 -4.197 1.454 174 HD3 ARG 6 HD1 ARG 6 18.297 -5.578 0.436 175 HE ARG 6 HE ARG 6 18.997 -2.851 -0.612 176 HH11 ARG 6 1HH2 ARG 6 19.518 -6.366 -0.786 177 HH12 ARG 6 1HH1 ARG 6 20.512 -6.244 -2.216 178 HH21 ARG 6 2HH1 ARG 6 20.278 -2.772 -2.468 179 HH22 ARG 6 2HH2 ARG 6 20.941 -4.242 -3.149 180 H ASP 7 H ASP 7 16.368 -6.543 -3.163 181 HA ASP 7 HA ASP 7 14.236 -6.449 -5.038 182 HB2 ASP 7 HB2 ASP 7 14.696 -8.942 -5.171 183 HB3 ASP 7 HB1 ASP 7 16.038 -7.858 -5.523 184 H SER 8 H SER 8 14.403 -7.868 -1.780 185 HA SER 8 HA SER 8 11.960 -9.309 -2.108 186 HB2 SER 8 HB2 SER 8 13.672 -8.821 0.355 187 HB3 SER 8 HB1 SER 8 12.418 -10.067 0.172 188 HG SER 8 HG SER 8 14.717 -9.844 -1.474 189 H GLY 9 H GLY 9 9.886 -8.395 -1.909 190 HA2 GLY 9 HA2 GLY 9 8.803 -7.246 0.303 191 HA3 GLY 9 HA1 GLY 9 9.516 -5.884 -0.538 192 H TYR 10 H TYR 10 6.703 -5.941 -2.810 193 HA TYR 10 HA TYR 10 7.642 -4.506 -0.502 194 HB2 TYR 10 HB2 TYR 10 9.428 -4.772 -2.658 195 HB3 TYR 10 HB1 TYR 10 8.649 -3.256 -2.993 196 HD1 TYR 10 HD2 TYR 10 8.272 -2.390 0.025 197 HD2 TYR 10 HD1 TYR 10 11.559 -4.044 -2.208 198 HE1 TYR 10 HE2 TYR 10 9.824 -1.295 1.556 199 HE2 TYR 10 HE1 TYR 10 13.140 -2.988 -0.642 200 HH TYR 10 HH TYR 10 13.368 -1.570 1.211 201 H GLU 11 H GLU 11 6.569 -2.560 -0.295 202 HA GLU 11 HA GLU 11 5.349 -1.346 -2.671 203 HB2 GLU 11 HB2 GLU 11 3.624 -2.580 -1.256 204 HB3 GLU 11 HB1 GLU 11 3.977 -1.423 0.028 205 HG2 GLU 11 HG2 GLU 11 3.531 0.329 -1.957 206 HG3 GLU 11 HG1 GLU 11 2.664 -1.045 -2.669 207 H VAL 12 H VAL 12 7.407 -0.315 -2.576 208 HA VAL 12 HA VAL 12 8.846 0.536 -0.475 209 HB VAL 12 HB VAL 12 8.779 1.475 -3.348 210 HG11 VAL 12 HG11 VAL 12 11.089 2.313 -3.013 211 HG12 VAL 12 HG12 VAL 12 9.916 3.279 -2.143 212 HG13 VAL 12 HG13 VAL 12 10.911 2.093 -1.259 213 HG21 VAL 12 HG21 VAL 12 10.705 -0.037 -3.535 214 HG22 VAL 12 HG22 VAL 12 10.662 -0.357 -1.792 215 HG23 VAL 12 HG23 VAL 12 9.344 -0.914 -2.849 216 H HIS 13 H HIS 13 6.174 2.449 -1.855 217 HA HIS 13 HA HIS 13 7.139 4.938 -0.924 218 HB2 HIS 13 HB2 HIS 13 4.350 4.035 -1.713 219 HB3 HIS 13 HB1 HIS 13 4.757 5.700 -1.302 220 HD1 HIS 13 HD1 HIS 13 3.713 5.389 -4.129 221 HD2 HIS 13 HD2 HIS 13 7.759 5.007 -3.064 222 HE1 HIS 13 HE1 HIS 13 5.079 5.890 -6.227 223 H HIS 14 H HIS 14 5.906 2.379 0.968 224 HA HIS 14 HA HIS 14 5.010 4.102 3.183 225 HB2 HIS 14 HB2 HIS 14 5.507 1.118 2.878 226 HB3 HIS 14 HB1 HIS 14 5.099 1.862 4.420 227 HD1 HIS 14 HD1 HIS 14 2.669 3.223 4.475 228 HD2 HIS 14 HD2 HIS 14 3.483 0.533 1.357 229 HE1 HIS 14 HE1 HIS 14 0.416 2.638 3.412 230 H GLN 15 H GLN 15 8.103 2.845 2.040 231 HA GLN 15 HA GLN 15 8.946 2.195 4.637 232 HB2 GLN 15 HB2 GLN 15 10.703 1.142 3.733 233 HB3 GLN 15 HB1 GLN 15 9.537 1.097 2.447 234 HG2 GLN 15 HG2 GLN 15 11.492 1.614 1.316 235 HG3 GLN 15 HG1 GLN 15 10.779 3.208 1.529 236 HE21 GLN 15 HE22 GLN 15 12.649 4.536 1.746 237 HE22 GLN 15 HE21 GLN 15 13.929 4.237 2.898 238 H LYS 16 H LYS 16 10.552 2.791 5.881 239 HA LYS 16 HA LYS 16 11.238 5.694 5.934 240 HB2 LYS 16 HB2 LYS 16 9.959 3.879 8.017 241 HB3 LYS 16 HB1 LYS 16 10.749 5.398 8.457 242 HG2 LYS 16 HG2 LYS 16 9.274 6.693 7.068 243 HG3 LYS 16 HG1 LYS 16 8.496 5.256 6.408 244 HD2 LYS 16 HD2 LYS 16 8.446 6.017 9.353 245 HD3 LYS 16 HD1 LYS 16 7.185 6.464 8.206 246 HE2 LYS 16 HE2 LYS 16 7.991 3.605 8.896 247 HE3 LYS 16 HE1 LYS 16 6.619 4.482 9.589 248 HZ1 LYS 16 HZ1 LYS 16 5.766 4.728 7.340 249 HZ2 LYS 16 HZ2 LYS 16 6.957 3.740 6.790 250 HZ3 LYS 16 HZ3 LYS 16 5.841 3.164 7.851 251 HN1 NH2 17 H2 NH2 17 12.562 2.559 5.892 252 HN2 NH2 17 H1 NH2 17 14.034 2.910 6.771 Start of MODEL 3 1 H1 ACE 0 H1 ACE 0 -9.682 -3.268 -2.991 2 H2 ACE 0 H2 ACE 0 -10.795 -3.730 -1.683 3 H3 ACE 0 H3 ACE 0 -10.237 -4.953 -2.831 4 H ASP 1 H ASP 1 -12.829 -4.910 -2.572 5 HA ASP 1 HA ASP 1 -14.047 -4.130 -5.010 6 HB2 ASP 1 HB2 ASP 1 -14.632 -5.975 -3.229 7 HB3 ASP 1 HB1 ASP 1 -15.547 -4.693 -2.439 8 H ALA 2 H ALA 2 -16.155 -2.729 -4.954 9 HA ALA 2 HA ALA 2 -15.314 -0.107 -4.794 10 HB1 ALA 2 HB1 ALA 2 -17.710 0.424 -5.253 11 HB2 ALA 2 HB2 ALA 2 -17.107 -0.907 -6.259 12 HB3 ALA 2 HB3 ALA 2 -18.128 -1.258 -4.847 13 H GLU 3 H GLU 3 -17.271 -1.865 -2.414 14 HA GLU 3 HA GLU 3 -17.864 0.238 -0.611 15 HB2 GLU 3 HB2 GLU 3 -18.344 -1.591 0.927 16 HB3 GLU 3 HB1 GLU 3 -18.960 -1.966 -0.690 17 HG2 GLU 3 HG2 GLU 3 -16.821 -3.301 -1.087 18 HG3 GLU 3 HG1 GLU 3 -16.426 -3.023 0.618 19 H PHE 4 H PHE 4 -14.802 -1.143 -1.274 20 HA PHE 4 HA PHE 4 -13.683 -0.039 1.248 21 HB2 PHE 4 HB2 PHE 4 -12.400 -1.928 -0.749 22 HB3 PHE 4 HB1 PHE 4 -11.735 -1.383 0.793 23 HD1 PHE 4 HD1 PHE 4 -13.216 -1.791 2.910 24 HD2 PHE 4 HD2 PHE 4 -13.713 -3.904 -0.793 25 HE1 PHE 4 HE1 PHE 4 -14.366 -3.635 4.119 26 HE2 PHE 4 HE2 PHE 4 -14.855 -5.760 0.407 27 HZ PHE 4 HZ PHE 4 -15.167 -5.619 2.883 28 H ARG 5 H ARG 5 -13.706 0.326 -2.276 29 HA ARG 5 HA ARG 5 -11.523 2.183 -2.393 30 HB2 ARG 5 HB2 ARG 5 -13.874 1.723 -4.246 31 HB3 ARG 5 HB1 ARG 5 -12.463 2.701 -4.642 32 HG2 ARG 5 HG2 ARG 5 -12.568 -0.293 -4.248 33 HG3 ARG 5 HG1 ARG 5 -12.193 0.593 -5.708 34 HD2 ARG 5 HD2 ARG 5 -10.468 0.319 -3.222 35 HD3 ARG 5 HD1 ARG 5 -10.150 -0.358 -4.812 36 HE ARG 5 HE ARG 5 -9.638 2.334 -3.870 37 HH11 ARG 5 1HH1 ARG 5 -10.130 0.497 -6.874 38 HH12 ARG 5 1HH2 ARG 5 -9.297 1.691 -7.842 39 HH21 ARG 5 2HH2 ARG 5 -8.603 3.838 -5.159 40 HH22 ARG 5 2HH1 ARG 5 -8.454 3.576 -6.881 41 H ARG 6 H ARG 6 -13.836 2.662 -0.387 42 HA ARG 6 HA ARG 6 -15.103 5.108 -0.803 43 HB2 ARG 6 HB2 ARG 6 -13.838 4.000 1.730 44 HB3 ARG 6 HB1 ARG 6 -15.101 5.232 1.659 45 HG2 ARG 6 HG2 ARG 6 -15.333 2.327 0.792 46 HG3 ARG 6 HG1 ARG 6 -15.950 3.019 2.278 47 HD2 ARG 6 HD2 ARG 6 -17.872 2.978 1.021 48 HD3 ARG 6 HD1 ARG 6 -17.298 4.616 0.697 49 HE ARG 6 HE ARG 6 -16.701 2.305 -1.115 50 HH11 ARG 6 2HH1 ARG 6 -18.093 5.577 -0.771 51 HH12 ARG 6 2HH2 ARG 6 -18.361 5.733 -2.490 52 HH21 ARG 6 1HH2 ARG 6 -17.075 2.588 -3.302 53 HH22 ARG 6 1HH1 ARG 6 -17.799 4.061 -3.902 54 H ASP 7 H ASP 7 -14.486 7.220 -0.556 55 HA ASP 7 HA ASP 7 -11.725 8.060 -0.555 56 HB2 ASP 7 HB2 ASP 7 -13.964 9.220 -1.430 57 HB3 ASP 7 HB1 ASP 7 -14.057 9.825 0.219 58 H SER 8 H SER 8 -14.081 7.226 1.870 59 HA SER 8 HA SER 8 -13.417 8.834 4.002 60 HB2 SER 8 HB2 SER 8 -14.475 5.980 4.011 61 HB3 SER 8 HB1 SER 8 -14.646 7.168 5.318 62 HG SER 8 HG SER 8 -16.404 7.665 4.300 63 H GLY 9 H GLY 9 -11.117 6.726 2.714 64 HA2 GLY 9 HA2 GLY 9 -9.698 6.541 5.319 65 HA3 GLY 9 HA1 GLY 9 -9.688 5.233 4.136 66 H TYR 10 H TYR 10 -7.200 6.927 2.161 67 HA TYR 10 HA TYR 10 -7.638 4.518 3.641 68 HB2 TYR 10 HB2 TYR 10 -9.510 5.209 1.595 69 HB3 TYR 10 HB1 TYR 10 -8.418 4.106 0.829 70 HD1 TYR 10 HD1 TYR 10 -7.741 2.203 3.070 71 HD2 TYR 10 HD2 TYR 10 -11.465 4.099 2.061 72 HE1 TYR 10 HE1 TYR 10 -8.950 0.325 4.053 73 HE2 TYR 10 HE2 TYR 10 -12.693 2.195 2.997 74 HH TYR 10 HH TYR 10 -12.537 0.113 3.995 75 H GLU 11 H GLU 11 -6.044 3.014 3.179 76 HA GLU 11 HA GLU 11 -4.973 3.076 0.458 77 HB2 GLU 11 HB2 GLU 11 -3.214 3.941 2.101 78 HB3 GLU 11 HB1 GLU 11 -3.182 2.311 2.774 79 HG2 GLU 11 HG2 GLU 11 -3.050 1.850 0.015 80 HG3 GLU 11 HG1 GLU 11 -2.192 3.372 0.159 81 H VAL 12 H VAL 12 -6.694 1.708 0.114 82 HA VAL 12 HA VAL 12 -7.861 -0.177 1.655 83 HB VAL 12 HB VAL 12 -7.678 0.073 -1.367 84 HG11 VAL 12 HG11 VAL 12 -8.439 -2.221 -0.977 85 HG12 VAL 12 HG12 VAL 12 -9.558 -1.677 0.278 86 HG13 VAL 12 HG13 VAL 12 -9.831 -1.240 -1.425 87 HG21 VAL 12 HG21 VAL 12 -9.887 1.087 -1.071 88 HG22 VAL 12 HG22 VAL 12 -9.801 0.773 0.688 89 HG23 VAL 12 HG23 VAL 12 -8.713 1.944 -0.071 90 H HIS 13 H HIS 13 -4.933 -0.686 -0.208 91 HA HIS 13 HA HIS 13 -4.945 -3.443 -0.433 92 HB2 HIS 13 HB2 HIS 13 -3.275 -2.233 -1.560 93 HB3 HIS 13 HB1 HIS 13 -2.872 -1.278 -0.132 94 HD1 HIS 13 HD1 HIS 13 -0.821 -2.002 1.203 95 HD2 HIS 13 HD2 HIS 13 -2.362 -4.969 -1.339 96 HE1 HIS 13 HE1 HIS 13 0.796 -3.970 1.317 97 H HIS 14 H HIS 14 -4.429 -1.539 2.560 98 HA HIS 14 HA HIS 14 -3.355 -3.906 3.961 99 HB2 HIS 14 HB2 HIS 14 -3.892 -1.056 4.800 100 HB3 HIS 14 HB1 HIS 14 -3.213 -2.288 5.876 101 HD1 HIS 14 HD1 HIS 14 -0.827 -3.456 4.799 102 HD2 HIS 14 HD2 HIS 14 -2.177 0.279 3.453 103 HE1 HIS 14 HE1 HIS 14 1.152 -2.358 3.615 104 H GLN 15 H GLN 15 -6.486 -3.091 3.177 105 HA GLN 15 HA GLN 15 -7.595 -4.280 5.653 106 HB2 GLN 15 HB2 GLN 15 -8.377 -1.726 4.214 107 HB3 GLN 15 HB1 GLN 15 -9.511 -2.594 5.244 108 HG2 GLN 15 HG2 GLN 15 -6.819 -1.528 6.179 109 HG3 GLN 15 HG1 GLN 15 -8.369 -0.728 6.429 110 HE21 GLN 15 HE21 GLN 15 -6.141 -3.031 7.678 111 HE22 GLN 15 HE22 GLN 15 -7.150 -3.644 8.973 112 H LYS 16 H LYS 16 -8.737 -3.008 2.522 113 HA LYS 16 HA LYS 16 -10.011 -3.771 0.920 114 HB2 LYS 16 HB2 LYS 16 -9.283 -5.783 -0.230 115 HB3 LYS 16 HB1 LYS 16 -7.984 -4.725 0.243 116 HG2 LYS 16 HG2 LYS 16 -7.155 -6.875 0.531 117 HG3 LYS 16 HG1 LYS 16 -7.435 -6.308 2.146 118 HD2 LYS 16 HD2 LYS 16 -9.763 -7.600 1.892 119 HD3 LYS 16 HD1 LYS 16 -8.981 -8.317 0.487 120 HE2 LYS 16 HE2 LYS 16 -8.517 -9.867 2.160 121 HE3 LYS 16 HE1 LYS 16 -7.044 -8.875 2.190 122 HZ1 LYS 16 HZ1 LYS 16 -8.018 -7.652 4.009 123 HZ2 LYS 16 HZ2 LYS 16 -9.384 -8.562 3.951 124 HZ3 LYS 16 HZ3 LYS 16 -7.952 -9.253 4.381 125 HN1 NH2 17 H2 NH2 17 -10.981 -4.681 3.863 126 HN2 NH2 17 H1 NH2 17 -12.340 -5.678 3.398 127 H1 ACE 0 H1 ACE 0 8.433 5.208 -4.126 128 H2 ACE 0 H2 ACE 0 7.737 6.412 -5.221 129 H3 ACE 0 H3 ACE 0 7.213 4.716 -5.329 130 H ASP 1 H ASP 1 10.395 6.279 -5.060 131 HA ASP 1 HA ASP 1 11.092 6.543 -7.677 132 HB2 ASP 1 HB2 ASP 1 12.111 7.430 -5.459 133 HB3 ASP 1 HB1 ASP 1 13.089 5.970 -5.478 134 H ALA 2 H ALA 2 12.631 5.545 -9.047 135 HA ALA 2 HA ALA 2 12.412 2.846 -9.637 136 HB1 ALA 2 HB1 ALA 2 13.291 4.683 -11.106 137 HB2 ALA 2 HB2 ALA 2 14.785 4.680 -10.163 138 HB3 ALA 2 HB3 ALA 2 14.330 3.239 -11.096 139 H GLU 3 H GLU 3 14.952 4.457 -7.654 140 HA GLU 3 HA GLU 3 16.631 2.206 -7.301 141 HB2 GLU 3 HB2 GLU 3 17.562 3.467 -5.422 142 HB3 GLU 3 HB1 GLU 3 17.309 4.519 -6.822 143 HG2 GLU 3 HG2 GLU 3 15.207 5.344 -5.828 144 HG3 GLU 3 HG1 GLU 3 15.409 4.287 -4.447 145 H PHE 4 H PHE 4 13.519 2.843 -5.898 146 HA PHE 4 HA PHE 4 13.897 0.760 -3.810 147 HB2 PHE 4 HB2 PHE 4 11.599 2.684 -4.222 148 HB3 PHE 4 HB1 PHE 4 11.903 1.670 -2.810 149 HD1 PHE 4 HD1 PHE 4 14.719 2.106 -2.193 150 HD2 PHE 4 HD2 PHE 4 11.780 4.892 -3.619 151 HE1 PHE 4 HE1 PHE 4 16.002 3.972 -1.177 152 HE2 PHE 4 HE2 PHE 4 13.082 6.768 -2.639 153 HZ PHE 4 HZ PHE 4 15.194 6.300 -1.410 154 H ARG 5 H ARG 5 12.552 1.231 -6.953 155 HA ARG 5 HA ARG 5 10.610 -0.932 -6.787 156 HB2 ARG 5 HB2 ARG 5 11.800 0.557 -9.146 157 HB3 ARG 5 HB1 ARG 5 10.541 -0.664 -9.244 158 HG2 ARG 5 HG2 ARG 5 10.333 2.094 -8.028 159 HG3 ARG 5 HG1 ARG 5 9.453 1.453 -9.400 160 HD2 ARG 5 HD2 ARG 5 9.126 0.629 -6.505 161 HD3 ARG 5 HD1 ARG 5 8.009 1.615 -7.412 162 HE ARG 5 HE ARG 5 8.451 -1.303 -7.647 163 HH11 ARG 5 2HH2 ARG 5 6.760 1.531 -8.980 164 HH12 ARG 5 2HH1 ARG 5 5.669 0.544 -9.927 165 HH21 ARG 5 1HH1 ARG 5 7.015 -2.510 -8.888 166 HH22 ARG 5 1HH2 ARG 5 5.819 -1.711 -9.883 167 H ARG 6 H ARG 6 12.742 -1.862 -5.613 168 HA ARG 6 HA ARG 6 14.507 -3.363 -7.360 169 HB2 ARG 6 HB2 ARG 6 14.280 -3.156 -4.344 170 HB3 ARG 6 HB1 ARG 6 15.619 -3.890 -5.223 171 HG2 ARG 6 HG2 ARG 6 14.811 -0.969 -5.254 172 HG3 ARG 6 HG1 ARG 6 16.178 -1.660 -4.416 173 HD2 ARG 6 HD2 ARG 6 17.230 -0.774 -6.213 174 HD3 ARG 6 HD1 ARG 6 16.989 -2.414 -6.783 175 HE ARG 6 HE ARG 6 15.328 -0.022 -7.505 176 HH11 ARG 6 1HH2 ARG 6 16.678 -3.172 -8.535 177 HH12 ARG 6 1HH1 ARG 6 16.233 -2.900 -10.206 178 HH21 ARG 6 2HH1 ARG 6 14.796 0.232 -9.668 179 HH22 ARG 6 2HH2 ARG 6 15.159 -1.021 -10.827 180 H ASP 7 H ASP 7 14.938 -5.750 -6.543 181 HA ASP 7 HA ASP 7 12.585 -7.093 -7.349 182 HB2 ASP 7 HB2 ASP 7 13.936 -9.096 -7.303 183 HB3 ASP 7 HB1 ASP 7 14.833 -7.756 -8.004 184 H SER 8 H SER 8 13.978 -6.806 -4.063 185 HA SER 8 HA SER 8 11.958 -8.743 -3.073 186 HB2 SER 8 HB2 SER 8 14.670 -7.892 -2.056 187 HB3 SER 8 HB1 SER 8 13.546 -8.911 -1.128 188 HG SER 8 HG SER 8 15.124 -10.038 -2.470 189 H GLY 9 H GLY 9 10.318 -8.118 -1.823 190 HA2 GLY 9 HA2 GLY 9 10.251 -6.794 0.513 191 HA3 GLY 9 HA1 GLY 9 10.088 -5.487 -0.645 192 H TYR 10 H TYR 10 6.657 -6.573 -1.276 193 HA TYR 10 HA TYR 10 7.946 -4.394 0.012 194 HB2 TYR 10 HB2 TYR 10 8.761 -5.038 -2.679 195 HB3 TYR 10 HB1 TYR 10 7.706 -3.672 -2.810 196 HD1 TYR 10 HD1 TYR 10 8.377 -2.154 -0.263 197 HD2 TYR 10 HD2 TYR 10 10.861 -4.224 -3.106 198 HE1 TYR 10 HE1 TYR 10 10.237 -0.665 0.301 199 HE2 TYR 10 HE2 TYR 10 12.703 -2.654 -2.641 200 HH TYR 10 HH TYR 10 12.430 -0.039 -0.239 201 H GLU 11 H GLU 11 6.527 -2.779 0.274 202 HA GLU 11 HA GLU 11 4.887 -2.190 -2.043 203 HB2 GLU 11 HB2 GLU 11 3.283 -2.874 -0.225 204 HB3 GLU 11 HB1 GLU 11 3.975 -1.600 0.778 205 HG2 GLU 11 HG2 GLU 11 3.379 -0.039 -1.285 206 HG3 GLU 11 HG1 GLU 11 2.291 -1.356 -1.738 207 H VAL 12 H VAL 12 6.239 -0.728 -2.832 208 HA VAL 12 HA VAL 12 8.344 0.459 -1.454 209 HB VAL 12 HB VAL 12 7.147 0.815 -4.202 210 HG11 VAL 12 HG11 VAL 12 9.617 2.179 -3.089 211 HG12 VAL 12 HG12 VAL 12 9.302 1.975 -4.827 212 HG13 VAL 12 HG13 VAL 12 8.201 2.936 -3.843 213 HG21 VAL 12 HG21 VAL 12 9.682 -0.434 -3.082 214 HG22 VAL 12 HG22 VAL 12 8.236 -1.326 -3.597 215 HG23 VAL 12 HG23 VAL 12 9.192 -0.452 -4.785 216 H HIS 13 H HIS 13 5.079 1.639 -1.727 217 HA HIS 13 HA HIS 13 5.628 4.387 -1.465 218 HB2 HIS 13 HB2 HIS 13 3.280 2.985 -0.140 219 HB3 HIS 13 HB1 HIS 13 3.338 4.617 -0.794 220 HD1 HIS 13 HD1 HIS 13 1.470 1.899 -1.597 221 HD2 HIS 13 HD2 HIS 13 4.449 3.907 -3.766 222 HE1 HIS 13 HE1 HIS 13 1.113 1.298 -4.041 223 H HIS 14 H HIS 14 5.922 1.759 0.849 224 HA HIS 14 HA HIS 14 5.956 3.587 3.161 225 HB2 HIS 14 HB2 HIS 14 6.043 0.565 2.858 226 HB3 HIS 14 HB1 HIS 14 6.171 1.398 4.403 227 HD1 HIS 14 HD1 HIS 14 4.017 3.386 4.636 228 HD2 HIS 14 HD2 HIS 14 3.622 0.099 2.083 229 HE1 HIS 14 HE1 HIS 14 1.561 3.291 3.964 230 H GLN 15 H GLN 15 8.308 2.314 0.929 231 HA GLN 15 HA GLN 15 10.556 2.073 2.554 232 HB2 GLN 15 HB2 GLN 15 10.333 1.534 0.115 233 HB3 GLN 15 HB1 GLN 15 10.312 3.251 -0.219 234 HG2 GLN 15 HG2 GLN 15 12.485 2.359 -0.652 235 HG3 GLN 15 HG1 GLN 15 12.586 3.519 0.661 236 HE21 GLN 15 HE22 GLN 15 14.725 2.432 1.049 237 HE22 GLN 15 HE21 GLN 15 14.764 0.928 1.943 238 H LYS 16 H LYS 16 8.891 4.920 1.306 239 HA LYS 16 HA LYS 16 10.571 6.736 2.970 240 HB2 LYS 16 HB2 LYS 16 9.504 7.282 0.176 241 HB3 LYS 16 HB1 LYS 16 10.418 8.401 1.171 242 HG2 LYS 16 HG2 LYS 16 11.473 5.783 0.014 243 HG3 LYS 16 HG1 LYS 16 11.763 7.382 -0.631 244 HD2 LYS 16 HD2 LYS 16 12.722 6.478 2.119 245 HD3 LYS 16 HD1 LYS 16 13.676 6.448 0.637 246 HE2 LYS 16 HE2 LYS 16 13.284 8.925 0.398 247 HE3 LYS 16 HE1 LYS 16 12.518 8.903 1.998 248 HZ1 LYS 16 HZ1 LYS 16 14.579 8.061 2.890 249 HZ2 LYS 16 HZ2 LYS 16 15.279 8.095 1.400 250 HZ3 LYS 16 HZ3 LYS 16 14.823 9.500 2.123 251 HN1 NH2 17 H2 NH2 17 9.351 8.880 3.338 252 HN2 NH2 17 H1 NH2 17 7.631 8.755 3.623 Start of MODEL 4 1 H1 ACE 0 H1 ACE 0 -13.094 -3.393 -6.527 2 H2 ACE 0 H2 ACE 0 -12.802 -1.951 -7.522 3 H3 ACE 0 H3 ACE 0 -12.092 -2.065 -5.896 4 H ASP 1 H ASP 1 -14.044 -2.733 -4.198 5 HA ASP 1 HA ASP 1 -16.615 -1.623 -4.567 6 HB2 ASP 1 HB2 ASP 1 -14.963 -2.071 -2.067 7 HB3 ASP 1 HB1 ASP 1 -16.651 -1.547 -2.057 8 H ALA 2 H ALA 2 -17.181 0.368 -4.926 9 HA ALA 2 HA ALA 2 -15.498 2.619 -4.693 10 HB1 ALA 2 HB1 ALA 2 -17.309 2.455 -6.321 11 HB2 ALA 2 HB2 ALA 2 -18.515 2.370 -5.019 12 HB3 ALA 2 HB3 ALA 2 -17.579 3.860 -5.272 13 H GLU 3 H GLU 3 -18.136 1.408 -2.577 14 HA GLU 3 HA GLU 3 -18.326 3.626 -0.887 15 HB2 GLU 3 HB2 GLU 3 -19.480 2.136 0.624 16 HB3 GLU 3 HB1 GLU 3 -19.940 1.775 -1.044 17 HG2 GLU 3 HG2 GLU 3 -18.255 -0.088 -1.059 18 HG3 GLU 3 HG1 GLU 3 -17.960 0.243 0.662 19 H PHE 4 H PHE 4 -15.784 1.176 -0.957 20 HA PHE 4 HA PHE 4 -14.678 2.145 1.616 21 HB2 PHE 4 HB2 PHE 4 -13.967 -0.143 -0.253 22 HB3 PHE 4 HB1 PHE 4 -12.960 0.327 1.117 23 HD1 PHE 4 HD1 PHE 4 -13.816 0.269 3.423 24 HD2 PHE 4 HD2 PHE 4 -16.095 -1.245 0.132 25 HE1 PHE 4 HE1 PHE 4 -15.331 -0.906 5.023 26 HE2 PHE 4 HE2 PHE 4 -17.611 -2.439 1.704 27 HZ PHE 4 HZ PHE 4 -17.206 -2.288 4.162 28 H ARG 5 H ARG 5 -14.191 2.758 -1.814 29 HA ARG 5 HA ARG 5 -11.412 3.278 -1.595 30 HB2 ARG 5 HB2 ARG 5 -13.249 2.847 -3.652 31 HB3 ARG 5 HB1 ARG 5 -12.866 4.541 -3.848 32 HG2 ARG 5 HG2 ARG 5 -11.382 3.091 -5.179 33 HG3 ARG 5 HG1 ARG 5 -10.486 4.041 -3.993 34 HD2 ARG 5 HD2 ARG 5 -9.837 1.555 -4.338 35 HD3 ARG 5 HD1 ARG 5 -9.943 2.170 -2.687 36 HE ARG 5 HE ARG 5 -12.433 1.251 -3.022 37 HH11 ARG 5 1HH1 ARG 5 -9.325 -0.424 -3.578 38 HH12 ARG 5 1HH2 ARG 5 -10.011 -1.987 -3.200 39 HH21 ARG 5 2HH2 ARG 5 -13.237 -0.779 -2.601 40 HH22 ARG 5 2HH1 ARG 5 -12.201 -2.184 -2.652 41 H ARG 6 H ARG 6 -13.206 4.824 0.251 42 HA ARG 6 HA ARG 6 -13.656 7.438 -0.618 43 HB2 ARG 6 HB2 ARG 6 -13.534 6.175 2.143 44 HB3 ARG 6 HB1 ARG 6 -14.233 7.766 1.805 45 HG2 ARG 6 HG2 ARG 6 -15.191 5.085 0.790 46 HG3 ARG 6 HG1 ARG 6 -15.956 6.083 2.026 47 HD2 ARG 6 HD2 ARG 6 -17.291 6.653 0.271 48 HD3 ARG 6 HD1 ARG 6 -16.054 7.885 0.049 49 HE ARG 6 HE ARG 6 -16.187 5.254 -1.395 50 HH11 ARG 6 2HH1 ARG 6 -15.481 8.751 -1.618 51 HH12 ARG 6 2HH2 ARG 6 -15.101 8.641 -3.320 52 HH21 ARG 6 1HH2 ARG 6 -15.692 5.228 -3.601 53 HH22 ARG 6 1HH1 ARG 6 -15.238 6.702 -4.421 54 H ASP 7 H ASP 7 -12.978 9.425 0.366 55 HA ASP 7 HA ASP 7 -10.191 9.963 0.728 56 HB2 ASP 7 HB2 ASP 7 -12.762 11.414 1.492 57 HB3 ASP 7 HB1 ASP 7 -11.157 12.096 1.772 58 H SER 8 H SER 8 -12.523 8.515 2.791 59 HA SER 8 HA SER 8 -11.751 9.232 5.358 60 HB2 SER 8 HB2 SER 8 -12.835 6.575 4.377 61 HB3 SER 8 HB1 SER 8 -13.005 7.272 6.003 62 HG SER 8 HG SER 8 -14.843 7.639 4.698 63 H GLY 9 H GLY 9 -9.681 7.660 3.165 64 HA2 GLY 9 HA2 GLY 9 -7.836 7.052 5.331 65 HA3 GLY 9 HA1 GLY 9 -8.262 5.699 4.293 66 H TYR 10 H TYR 10 -6.211 7.021 1.597 67 HA TYR 10 HA TYR 10 -6.744 4.720 3.241 68 HB2 TYR 10 HB2 TYR 10 -8.730 5.760 1.421 69 HB3 TYR 10 HB1 TYR 10 -8.070 4.340 0.677 70 HD1 TYR 10 HD1 TYR 10 -7.530 2.561 3.064 71 HD2 TYR 10 HD2 TYR 10 -10.829 5.182 2.166 72 HE1 TYR 10 HE1 TYR 10 -9.005 1.156 4.415 73 HE2 TYR 10 HE2 TYR 10 -12.305 3.814 3.559 74 HH TYR 10 HH TYR 10 -11.175 0.839 5.210 75 H GLU 11 H GLU 11 -5.697 2.997 2.655 76 HA GLU 11 HA GLU 11 -5.180 2.567 -0.172 77 HB2 GLU 11 HB2 GLU 11 -2.979 3.195 0.936 78 HB3 GLU 11 HB1 GLU 11 -3.198 1.807 2.005 79 HG2 GLU 11 HG2 GLU 11 -3.473 0.474 -0.286 80 HG3 GLU 11 HG1 GLU 11 -2.677 1.894 -0.979 81 H VAL 12 H VAL 12 -7.139 1.473 -0.029 82 HA VAL 12 HA VAL 12 -8.253 0.195 2.094 83 HB VAL 12 HB VAL 12 -8.725 -0.131 -0.879 84 HG11 VAL 12 HG11 VAL 12 -10.366 -1.330 1.401 85 HG12 VAL 12 HG12 VAL 12 -10.973 -1.116 -0.250 86 HG13 VAL 12 HG13 VAL 12 -9.615 -2.201 0.040 87 HG21 VAL 12 HG21 VAL 12 -9.260 2.067 0.223 88 HG22 VAL 12 HG22 VAL 12 -10.692 1.240 -0.401 89 HG23 VAL 12 HG23 VAL 12 -10.335 1.206 1.340 90 H HIS 13 H HIS 13 -5.856 -1.200 -0.084 91 HA HIS 13 HA HIS 13 -6.556 -3.861 0.337 92 HB2 HIS 13 HB2 HIS 13 -3.726 -2.910 -0.210 93 HB3 HIS 13 HB1 HIS 13 -4.470 -4.428 -0.709 94 HD1 HIS 13 HD1 HIS 13 -3.211 -1.920 -2.551 95 HD2 HIS 13 HD2 HIS 13 -7.196 -3.094 -1.979 96 HE1 HIS 13 HE1 HIS 13 -4.533 -1.005 -4.523 97 H HIS 14 H HIS 14 -5.100 -1.727 2.633 98 HA HIS 14 HA HIS 14 -3.883 -3.968 4.157 99 HB2 HIS 14 HB2 HIS 14 -3.954 -0.960 4.569 100 HB3 HIS 14 HB1 HIS 14 -3.278 -2.100 5.742 101 HD1 HIS 14 HD1 HIS 14 -1.560 -4.012 4.210 102 HD2 HIS 14 HD2 HIS 14 -2.043 -0.004 3.107 103 HE1 HIS 14 HE1 HIS 14 0.434 -3.434 2.738 104 H GLN 15 H GLN 15 -6.999 -2.774 3.798 105 HA GLN 15 HA GLN 15 -7.708 -3.456 6.596 106 HB2 GLN 15 HB2 GLN 15 -8.714 -1.265 4.754 107 HB3 GLN 15 HB1 GLN 15 -9.604 -1.840 6.170 108 HG2 GLN 15 HG2 GLN 15 -7.624 -1.351 7.615 109 HG3 GLN 15 HG1 GLN 15 -6.747 -0.743 6.208 110 HE21 GLN 15 HE21 GLN 15 -10.215 -0.178 7.053 111 HE22 GLN 15 HE22 GLN 15 -10.020 1.550 7.248 112 H LYS 16 H LYS 16 -8.497 -3.696 3.167 113 HA LYS 16 HA LYS 16 -10.120 -6.110 3.753 114 HB2 LYS 16 HB2 LYS 16 -10.739 -3.998 1.640 115 HB3 LYS 16 HB1 LYS 16 -11.553 -5.552 1.846 116 HG2 LYS 16 HG2 LYS 16 -12.165 -4.797 4.224 117 HG3 LYS 16 HG1 LYS 16 -11.549 -3.195 3.785 118 HD2 LYS 16 HD2 LYS 16 -13.914 -3.170 3.488 119 HD3 LYS 16 HD1 LYS 16 -13.186 -3.150 1.875 120 HE2 LYS 16 HE2 LYS 16 -13.569 -5.625 1.720 121 HE3 LYS 16 HE1 LYS 16 -14.286 -5.596 3.344 122 HZ1 LYS 16 HZ1 LYS 16 -15.937 -5.526 1.638 123 HZ2 LYS 16 HZ2 LYS 16 -15.966 -4.126 2.497 124 HZ3 LYS 16 HZ3 LYS 16 -15.291 -4.161 0.992 125 HN1 NH2 17 H2 NH2 17 -8.713 -7.641 0.808 126 HN2 NH2 17 H1 NH2 17 -10.182 -7.552 1.755 127 H1 ACE 0 H1 ACE 0 8.737 6.844 -4.639 128 H2 ACE 0 H2 ACE 0 8.296 5.203 -5.163 129 H3 ACE 0 H3 ACE 0 9.706 5.445 -4.113 130 H ASP 1 H ASP 1 11.644 6.259 -5.011 131 HA ASP 1 HA ASP 1 11.919 6.945 -7.821 132 HB2 ASP 1 HB2 ASP 1 13.190 7.940 -5.834 133 HB3 ASP 1 HB1 ASP 1 14.059 6.411 -5.724 134 H ALA 2 H ALA 2 13.580 5.783 -9.201 135 HA ALA 2 HA ALA 2 12.696 3.183 -9.641 136 HB1 ALA 2 HB1 ALA 2 15.303 4.419 -10.599 137 HB2 ALA 2 HB2 ALA 2 14.466 3.038 -11.314 138 HB3 ALA 2 HB3 ALA 2 13.715 4.647 -11.362 139 H GLU 3 H GLU 3 15.767 4.169 -8.029 140 HA GLU 3 HA GLU 3 16.730 1.515 -7.699 141 HB2 GLU 3 HB2 GLU 3 18.309 2.509 -6.116 142 HB3 GLU 3 HB1 GLU 3 18.196 3.455 -7.606 143 HG2 GLU 3 HG2 GLU 3 16.758 5.087 -6.528 144 HG3 GLU 3 HG1 GLU 3 16.642 4.108 -5.066 145 H PHE 4 H PHE 4 14.105 2.986 -6.089 146 HA PHE 4 HA PHE 4 14.243 1.011 -3.872 147 HB2 PHE 4 HB2 PHE 4 12.557 3.508 -4.282 148 HB3 PHE 4 HB1 PHE 4 12.258 2.324 -3.010 149 HD1 PHE 4 HD1 PHE 4 13.986 1.796 -1.325 150 HD2 PHE 4 HD2 PHE 4 14.520 4.960 -4.163 151 HE1 PHE 4 HE1 PHE 4 15.857 2.691 0.040 152 HE2 PHE 4 HE2 PHE 4 16.406 5.862 -2.826 153 HZ PHE 4 HZ PHE 4 17.081 4.724 -0.717 154 H ARG 5 H ARG 5 12.463 1.752 -6.830 155 HA ARG 5 HA ARG 5 10.327 -0.154 -6.380 156 HB2 ARG 5 HB2 ARG 5 11.383 1.212 -8.881 157 HB3 ARG 5 HB1 ARG 5 9.958 0.182 -8.847 158 HG2 ARG 5 HG2 ARG 5 10.282 2.895 -7.562 159 HG3 ARG 5 HG1 ARG 5 9.188 2.418 -8.848 160 HD2 ARG 5 HD2 ARG 5 9.037 1.659 -5.918 161 HD3 ARG 5 HD1 ARG 5 7.957 2.721 -6.800 162 HE ARG 5 HE ARG 5 8.216 -0.143 -7.585 163 HH11 ARG 5 2HH1 ARG 5 6.104 2.452 -6.381 164 HH12 ARG 5 2HH2 ARG 5 4.681 1.434 -6.432 165 HH21 ARG 5 1HH1 ARG 5 6.336 -1.395 -7.634 166 HH22 ARG 5 1HH2 ARG 5 4.810 -0.703 -7.127 167 H ARG 6 H ARG 6 12.605 -1.389 -5.622 168 HA ARG 6 HA ARG 6 13.563 -3.269 -7.623 169 HB2 ARG 6 HB2 ARG 6 14.079 -2.917 -4.643 170 HB3 ARG 6 HB1 ARG 6 14.955 -4.020 -5.702 171 HG2 ARG 6 HG2 ARG 6 14.937 -0.993 -5.860 172 HG3 ARG 6 HG1 ARG 6 16.237 -2.004 -5.236 173 HD2 ARG 6 HD2 ARG 6 17.099 -1.682 -7.294 174 HD3 ARG 6 HD1 ARG 6 16.097 -3.074 -7.698 175 HE ARG 6 HE ARG 6 15.235 -0.216 -8.059 176 HH11 ARG 6 1HH2 ARG 6 15.539 -3.481 -9.508 177 HH12 ARG 6 1HH1 ARG 6 14.781 -2.958 -10.993 178 HH21 ARG 6 2HH1 ARG 6 14.295 0.346 -10.007 179 HH22 ARG 6 2HH2 ARG 6 14.143 -0.825 -11.292 180 H ASP 7 H ASP 7 13.524 -5.584 -7.092 181 HA ASP 7 HA ASP 7 10.944 -6.574 -6.308 182 HB2 ASP 7 HB2 ASP 7 12.419 -7.556 -8.057 183 HB3 ASP 7 HB1 ASP 7 13.597 -7.995 -6.809 184 H SER 8 H SER 8 14.044 -6.144 -4.577 185 HA SER 8 HA SER 8 13.446 -7.925 -2.446 186 HB2 SER 8 HB2 SER 8 15.432 -5.657 -2.716 187 HB3 SER 8 HB1 SER 8 15.311 -6.697 -1.281 188 HG SER 8 HG SER 8 16.295 -8.199 -2.292 189 H GLY 9 H GLY 9 11.363 -7.490 -1.656 190 HA2 GLY 9 HA2 GLY 9 10.906 -6.319 0.673 191 HA3 GLY 9 HA1 GLY 9 10.716 -4.938 -0.401 192 H TYR 10 H TYR 10 7.580 -6.286 -1.638 193 HA TYR 10 HA TYR 10 8.525 -4.134 -0.035 194 HB2 TYR 10 HB2 TYR 10 9.788 -4.437 -2.571 195 HB3 TYR 10 HB1 TYR 10 8.556 -3.245 -2.844 196 HD1 TYR 10 HD2 TYR 10 8.656 -1.897 -0.010 197 HD2 TYR 10 HD1 TYR 10 11.690 -3.106 -2.823 198 HE1 TYR 10 HE2 TYR 10 10.190 -0.270 0.974 199 HE2 TYR 10 HE1 TYR 10 13.244 -1.465 -1.838 200 HH TYR 10 HH TYR 10 13.562 0.111 -0.155 201 H GLU 11 H GLU 11 6.951 -2.619 0.184 202 HA GLU 11 HA GLU 11 5.332 -2.095 -2.189 203 HB2 GLU 11 HB2 GLU 11 3.854 -3.186 -0.395 204 HB3 GLU 11 HB1 GLU 11 4.214 -1.787 0.619 205 HG2 GLU 11 HG2 GLU 11 3.458 -0.438 -1.572 206 HG3 GLU 11 HG1 GLU 11 2.633 -1.952 -1.957 207 H VAL 12 H VAL 12 6.877 -0.561 -2.706 208 HA VAL 12 HA VAL 12 8.465 0.915 -1.021 209 HB VAL 12 HB VAL 12 7.604 1.364 -3.892 210 HG11 VAL 12 HG11 VAL 12 9.692 2.786 -4.107 211 HG12 VAL 12 HG12 VAL 12 8.402 3.555 -3.184 212 HG13 VAL 12 HG13 VAL 12 9.789 2.829 -2.338 213 HG21 VAL 12 HG21 VAL 12 10.195 0.379 -2.633 214 HG22 VAL 12 HG22 VAL 12 8.928 -0.699 -3.251 215 HG23 VAL 12 HG23 VAL 12 9.750 0.383 -4.359 216 H HIS 13 H HIS 13 5.168 1.585 -1.841 217 HA HIS 13 HA HIS 13 5.000 4.303 -1.416 218 HB2 HIS 13 HB2 HIS 13 3.218 2.922 -2.315 219 HB3 HIS 13 HB1 HIS 13 3.185 1.954 -0.849 220 HD1 HIS 13 HD1 HIS 13 0.969 2.395 0.304 221 HD2 HIS 13 HD2 HIS 13 2.678 5.815 -1.429 222 HE1 HIS 13 HE1 HIS 13 -0.632 4.314 0.778 223 H HIS 14 H HIS 14 5.725 1.871 1.032 224 HA HIS 14 HA HIS 14 5.241 3.921 3.160 225 HB2 HIS 14 HB2 HIS 14 5.549 0.920 3.441 226 HB3 HIS 14 HB1 HIS 14 5.189 2.058 4.731 227 HD1 HIS 14 HD1 HIS 14 2.755 3.476 4.279 228 HD2 HIS 14 HD2 HIS 14 3.506 -0.094 2.213 229 HE1 HIS 14 HE1 HIS 14 0.519 2.708 3.320 230 H GLN 15 H GLN 15 7.802 3.149 1.231 231 HA GLN 15 HA GLN 15 9.687 2.076 2.935 232 HB2 GLN 15 HB2 GLN 15 11.210 2.343 1.325 233 HB3 GLN 15 HB1 GLN 15 9.734 2.344 0.384 234 HG2 GLN 15 HG2 GLN 15 11.489 4.732 1.099 235 HG3 GLN 15 HG1 GLN 15 11.457 3.876 -0.435 236 HE21 GLN 15 HE22 GLN 15 10.937 5.658 -1.733 237 HE22 GLN 15 HE21 GLN 15 9.403 6.494 -1.603 238 H LYS 16 H LYS 16 8.973 5.487 2.411 239 HA LYS 16 HA LYS 16 11.011 6.690 3.983 240 HB2 LYS 16 HB2 LYS 16 8.216 7.512 3.114 241 HB3 LYS 16 HB1 LYS 16 9.234 8.575 4.080 242 HG2 LYS 16 HG2 LYS 16 10.935 8.683 2.367 243 HG3 LYS 16 HG1 LYS 16 10.114 7.456 1.395 244 HD2 LYS 16 HD2 LYS 16 8.102 8.983 1.270 245 HD3 LYS 16 HD1 LYS 16 9.062 10.245 2.050 246 HE2 LYS 16 HE2 LYS 16 9.825 8.854 -0.553 247 HE3 LYS 16 HE1 LYS 16 8.933 10.383 -0.461 248 HZ1 LYS 16 HZ1 LYS 16 11.195 10.825 -0.771 249 HZ2 LYS 16 HZ2 LYS 16 10.790 11.299 0.748 250 HZ3 LYS 16 HZ3 LYS 16 11.642 9.908 0.522 251 HN1 NH2 17 H2 NH2 17 8.068 4.994 5.032 252 HN2 NH2 17 H1 NH2 17 8.179 5.478 6.711 Start of MODEL 5 1 H1 ACE 0 H1 ACE 0 -11.160 -3.768 -0.132 2 H2 ACE 0 H2 ACE 0 -11.500 -5.488 -0.399 3 H3 ACE 0 H3 ACE 0 -11.027 -4.452 -1.764 4 H ASP 1 H ASP 1 -13.488 -4.400 0.894 5 HA ASP 1 HA ASP 1 -15.676 -4.380 -1.001 6 HB2 ASP 1 HB2 ASP 1 -15.735 -3.999 2.014 7 HB3 ASP 1 HB1 ASP 1 -17.102 -4.359 0.968 8 H ALA 2 H ALA 2 -17.264 -2.766 -1.208 9 HA ALA 2 HA ALA 2 -16.339 -0.213 -1.779 10 HB1 ALA 2 HB1 ALA 2 -18.348 -1.228 -2.774 11 HB2 ALA 2 HB2 ALA 2 -19.186 -1.131 -1.210 12 HB3 ALA 2 HB3 ALA 2 -18.725 0.355 -2.058 13 H GLU 3 H GLU 3 -18.010 -1.335 1.164 14 HA GLU 3 HA GLU 3 -18.449 1.125 2.420 15 HB2 GLU 3 HB2 GLU 3 -18.553 -0.180 4.478 16 HB3 GLU 3 HB1 GLU 3 -19.421 -0.987 3.168 17 HG2 GLU 3 HG2 GLU 3 -17.369 -2.409 2.762 18 HG3 GLU 3 HG1 GLU 3 -16.646 -1.652 4.196 19 H PHE 4 H PHE 4 -15.367 -0.484 1.935 20 HA PHE 4 HA PHE 4 -14.041 1.303 3.902 21 HB2 PHE 4 HB2 PHE 4 -12.913 -1.033 2.320 22 HB3 PHE 4 HB1 PHE 4 -12.096 -0.144 3.608 23 HD1 PHE 4 HD2 PHE 4 -13.466 0.028 5.875 24 HD2 PHE 4 HD1 PHE 4 -14.029 -2.979 2.879 25 HE1 PHE 4 HE2 PHE 4 -14.607 -1.408 7.550 26 HE2 PHE 4 HE1 PHE 4 -15.238 -4.409 4.528 27 HZ PHE 4 HZ PHE 4 -15.539 -3.619 6.860 28 H ARG 5 H ARG 5 -14.652 1.107 0.505 29 HA ARG 5 HA ARG 5 -12.292 2.552 -0.350 30 HB2 ARG 5 HB2 ARG 5 -14.963 2.136 -1.735 31 HB3 ARG 5 HB1 ARG 5 -13.476 2.708 -2.487 32 HG2 ARG 5 HG2 ARG 5 -14.107 -0.067 -1.471 33 HG3 ARG 5 HG1 ARG 5 -13.751 0.436 -3.104 34 HD2 ARG 5 HD2 ARG 5 -11.820 0.221 -0.779 35 HD3 ARG 5 HD1 ARG 5 -11.861 -0.793 -2.207 36 HE ARG 5 HE ARG 5 -10.612 1.804 -1.931 37 HH11 ARG 5 1HH1 ARG 5 -12.108 -0.345 -4.346 38 HH12 ARG 5 1HH2 ARG 5 -11.302 0.448 -5.680 39 HH21 ARG 5 2HH2 ARG 5 -9.609 2.776 -3.711 40 HH22 ARG 5 2HH1 ARG 5 -9.913 2.180 -5.325 41 H ARG 6 H ARG 6 -13.294 3.836 1.878 42 HA ARG 6 HA ARG 6 -15.008 6.049 1.169 43 HB2 ARG 6 HB2 ARG 6 -13.605 5.322 3.756 44 HB3 ARG 6 HB1 ARG 6 -14.879 6.529 3.584 45 HG2 ARG 6 HG2 ARG 6 -15.118 3.540 3.177 46 HG3 ARG 6 HG1 ARG 6 -15.710 4.462 4.548 47 HD2 ARG 6 HD2 ARG 6 -17.662 4.187 3.437 48 HD3 ARG 6 HD1 ARG 6 -17.176 5.721 2.751 49 HE ARG 6 HE ARG 6 -16.884 3.021 1.487 50 HH11 ARG 6 2HH1 ARG 6 -17.205 6.539 0.944 51 HH12 ARG 6 2HH2 ARG 6 -17.585 6.316 -0.749 52 HH21 ARG 6 1HH2 ARG 6 -17.428 2.849 -0.689 53 HH22 ARG 6 1HH1 ARG 6 -17.677 4.280 -1.657 54 H ASP 7 H ASP 7 -14.484 8.264 1.463 55 HA ASP 7 HA ASP 7 -11.878 9.094 0.714 56 HB2 ASP 7 HB2 ASP 7 -12.652 11.286 0.921 57 HB3 ASP 7 HB1 ASP 7 -13.965 10.313 0.255 58 H SER 8 H SER 8 -13.070 8.155 3.719 59 HA SER 8 HA SER 8 -11.616 9.469 5.658 60 HB2 SER 8 HB2 SER 8 -12.135 6.481 5.463 61 HB3 SER 8 HB1 SER 8 -11.919 7.424 6.953 62 HG SER 8 HG SER 8 -14.120 6.927 6.318 63 H GLY 9 H GLY 9 -10.122 7.537 3.092 64 HA2 GLY 9 HA2 GLY 9 -7.548 7.645 4.496 65 HA3 GLY 9 HA1 GLY 9 -8.180 6.064 4.065 66 H TYR 10 H TYR 10 -7.053 6.580 0.674 67 HA TYR 10 HA TYR 10 -6.781 4.909 3.024 68 HB2 TYR 10 HB2 TYR 10 -9.270 5.191 1.633 69 HB3 TYR 10 HB1 TYR 10 -8.575 3.727 1.023 70 HD1 TYR 10 HD1 TYR 10 -7.242 2.472 3.326 71 HD2 TYR 10 HD2 TYR 10 -10.908 4.727 3.179 72 HE1 TYR 10 HE1 TYR 10 -8.064 1.211 5.225 73 HE2 TYR 10 HE2 TYR 10 -11.754 3.454 5.112 74 HH TYR 10 HH TYR 10 -11.306 1.707 6.609 75 H GLU 11 H GLU 11 -5.751 2.989 2.606 76 HA GLU 11 HA GLU 11 -5.381 2.124 -0.172 77 HB2 GLU 11 HB2 GLU 11 -3.284 3.246 0.718 78 HB3 GLU 11 HB1 GLU 11 -3.218 1.974 1.941 79 HG2 GLU 11 HG2 GLU 11 -3.412 0.376 -0.190 80 HG3 GLU 11 HG1 GLU 11 -2.884 1.813 -1.077 81 H VAL 12 H VAL 12 -7.343 1.056 0.574 82 HA VAL 12 HA VAL 12 -7.951 -0.196 2.885 83 HB VAL 12 HB VAL 12 -8.938 -0.537 0.048 84 HG11 VAL 12 HG11 VAL 12 -9.623 -2.618 1.105 85 HG12 VAL 12 HG12 VAL 12 -10.200 -1.747 2.547 86 HG13 VAL 12 HG13 VAL 12 -11.017 -1.553 0.976 87 HG21 VAL 12 HG21 VAL 12 -10.063 0.796 2.535 88 HG22 VAL 12 HG22 VAL 12 -9.265 1.623 1.173 89 HG23 VAL 12 HG23 VAL 12 -10.791 0.796 0.914 90 H HIS 13 H HIS 13 -5.974 -1.694 0.360 91 HA HIS 13 HA HIS 13 -6.629 -4.356 1.174 92 HB2 HIS 13 HB2 HIS 13 -5.960 -3.729 -1.115 93 HB3 HIS 13 HB1 HIS 13 -4.371 -3.283 -0.537 94 HD1 HIS 13 HD1 HIS 13 -2.799 -5.447 0.263 95 HD2 HIS 13 HD2 HIS 13 -6.312 -6.189 -1.899 96 HE1 HIS 13 HE1 HIS 13 -2.545 -7.772 -0.755 97 H HIS 14 H HIS 14 -4.757 -2.061 2.833 98 HA HIS 14 HA HIS 14 -3.278 -4.202 4.265 99 HB2 HIS 14 HB2 HIS 14 -3.432 -1.215 4.726 100 HB3 HIS 14 HB1 HIS 14 -2.489 -2.343 5.686 101 HD1 HIS 14 HD1 HIS 14 -0.673 -3.875 3.994 102 HD2 HIS 14 HD2 HIS 14 -1.900 0.029 3.069 103 HE1 HIS 14 HE1 HIS 14 1.126 -2.869 2.478 104 H GLN 15 H GLN 15 -6.462 -3.213 4.245 105 HA GLN 15 HA GLN 15 -6.845 -3.511 7.163 106 HB2 GLN 15 HB2 GLN 15 -7.965 -1.438 5.223 107 HB3 GLN 15 HB1 GLN 15 -8.669 -1.735 6.796 108 HG2 GLN 15 HG2 GLN 15 -5.806 -0.801 6.317 109 HG3 GLN 15 HG1 GLN 15 -7.147 0.201 6.875 110 HE21 GLN 15 HE21 GLN 15 -4.684 -0.145 8.355 111 HE22 GLN 15 HE22 GLN 15 -5.116 -0.932 9.857 112 H LYS 16 H LYS 16 -9.109 -3.931 7.743 113 HA LYS 16 HA LYS 16 -9.982 -6.290 6.282 114 HB2 LYS 16 HB2 LYS 16 -10.950 -4.906 8.822 115 HB3 LYS 16 HB1 LYS 16 -11.600 -6.427 8.213 116 HG2 LYS 16 HG2 LYS 16 -9.412 -7.494 8.350 117 HG3 LYS 16 HG1 LYS 16 -8.660 -5.976 8.885 118 HD2 LYS 16 HD2 LYS 16 -10.077 -5.978 10.908 119 HD3 LYS 16 HD1 LYS 16 -10.786 -7.538 10.402 120 HE2 LYS 16 HE2 LYS 16 -8.532 -8.551 10.393 121 HE3 LYS 16 HE1 LYS 16 -7.815 -6.989 10.841 122 HZ1 LYS 16 HZ1 LYS 16 -9.715 -8.516 12.462 123 HZ2 LYS 16 HZ2 LYS 16 -8.097 -8.402 12.728 124 HZ3 LYS 16 HZ3 LYS 16 -9.056 -7.072 12.876 125 HN1 NH2 17 H2 NH2 17 -12.617 -3.161 5.695 126 HN2 NH2 17 H1 NH2 17 -11.241 -2.953 6.758 127 H1 ACE 0 H1 ACE 0 11.441 4.314 2.634 128 H2 ACE 0 H2 ACE 0 10.775 5.551 3.724 129 H3 ACE 0 H3 ACE 0 12.038 5.993 2.577 130 H ASP 1 H ASP 1 11.328 4.336 5.630 131 HA ASP 1 HA ASP 1 14.007 4.892 6.575 132 HB2 ASP 1 HB2 ASP 1 11.809 5.147 7.864 133 HB3 ASP 1 HB1 ASP 1 11.822 3.379 8.038 134 H ALA 2 H ALA 2 15.421 3.351 7.556 135 HA ALA 2 HA ALA 2 16.411 1.613 5.778 136 HB1 ALA 2 HB1 ALA 2 17.790 0.705 7.638 137 HB2 ALA 2 HB2 ALA 2 17.679 2.477 7.619 138 HB3 ALA 2 HB3 ALA 2 16.730 1.544 8.791 139 H GLU 3 H GLU 3 14.191 0.538 8.401 140 HA GLU 3 HA GLU 3 14.619 -2.225 8.089 141 HB2 GLU 3 HB2 GLU 3 12.513 -2.452 9.348 142 HB3 GLU 3 HB1 GLU 3 13.597 -1.258 10.066 143 HG2 GLU 3 HG2 GLU 3 12.304 0.571 8.956 144 HG3 GLU 3 HG1 GLU 3 11.192 -0.635 8.279 145 H PHE 4 H PHE 4 12.514 -0.110 6.173 146 HA PHE 4 HA PHE 4 11.620 -2.523 4.664 147 HB2 PHE 4 HB2 PHE 4 9.603 -1.517 4.195 148 HB3 PHE 4 HB1 PHE 4 9.855 -1.289 5.920 149 HD1 PHE 4 HD1 PHE 4 9.696 0.338 2.623 150 HD2 PHE 4 HD2 PHE 4 10.227 0.954 6.844 151 HE1 PHE 4 HE1 PHE 4 9.131 2.748 2.337 152 HE2 PHE 4 HE2 PHE 4 9.645 3.365 6.561 153 HZ PHE 4 HZ PHE 4 9.045 4.235 4.322 154 H ARG 5 H ARG 5 13.509 0.332 4.568 155 HA ARG 5 HA ARG 5 13.594 0.542 1.678 156 HB2 ARG 5 HB2 ARG 5 13.883 2.437 3.215 157 HB3 ARG 5 HB1 ARG 5 15.327 1.686 3.894 158 HG2 ARG 5 HG2 ARG 5 15.837 3.450 2.283 159 HG3 ARG 5 HG1 ARG 5 16.483 1.885 1.776 160 HD2 ARG 5 HD2 ARG 5 13.761 2.687 0.790 161 HD3 ARG 5 HD1 ARG 5 15.146 3.574 0.140 162 HE ARG 5 HE ARG 5 15.662 0.794 -0.016 163 HH11 ARG 5 2HH1 ARG 5 13.674 3.304 -1.539 164 HH12 ARG 5 2HH2 ARG 5 13.624 2.480 -3.075 165 HH21 ARG 5 1HH1 ARG 5 15.624 -0.211 -2.048 166 HH22 ARG 5 1HH2 ARG 5 14.745 0.516 -3.375 167 H ARG 6 H ARG 6 13.888 -1.670 1.263 168 HA ARG 6 HA ARG 6 16.349 -3.052 2.130 169 HB2 ARG 6 HB2 ARG 6 13.570 -3.920 1.315 170 HB3 ARG 6 HB1 ARG 6 14.850 -5.066 1.677 171 HG2 ARG 6 HG2 ARG 6 13.651 -3.068 3.620 172 HG3 ARG 6 HG1 ARG 6 13.193 -4.753 3.489 173 HD2 ARG 6 HD2 ARG 6 14.562 -4.735 5.337 174 HD3 ARG 6 HD1 ARG 6 15.636 -5.316 4.085 175 HE ARG 6 HE ARG 6 15.534 -2.548 5.215 176 HH11 ARG 6 2HH1 ARG 6 17.534 -5.065 3.644 177 HH12 ARG 6 2HH2 ARG 6 19.007 -4.157 3.902 178 HH21 ARG 6 1HH1 ARG 6 17.453 -1.470 5.498 179 HH22 ARG 6 1HH2 ARG 6 18.965 -2.158 4.957 180 H ASP 7 H ASP 7 16.787 -4.965 0.497 181 HA ASP 7 HA ASP 7 17.317 -3.980 -2.146 182 HB2 ASP 7 HB2 ASP 7 18.099 -6.122 -2.646 183 HB3 ASP 7 HB1 ASP 7 18.578 -5.811 -0.978 184 H SER 8 H SER 8 14.721 -5.938 -0.705 185 HA SER 8 HA SER 8 12.938 -5.625 -3.028 186 HB2 SER 8 HB2 SER 8 14.007 -8.189 -1.786 187 HB3 SER 8 HB1 SER 8 12.500 -8.158 -2.719 188 HG SER 8 HG SER 8 13.608 -7.423 -4.481 189 H GLY 9 H GLY 9 10.673 -6.672 -2.427 190 HA2 GLY 9 HA2 GLY 9 9.955 -7.006 0.302 191 HA3 GLY 9 HA1 GLY 9 9.745 -5.338 -0.157 192 H TYR 10 H TYR 10 6.869 -6.045 -2.270 193 HA TYR 10 HA TYR 10 8.091 -4.178 -0.448 194 HB2 TYR 10 HB2 TYR 10 9.303 -4.655 -2.979 195 HB3 TYR 10 HB1 TYR 10 8.383 -3.195 -3.188 196 HD1 TYR 10 HD2 TYR 10 8.721 -2.039 -0.347 197 HD2 TYR 10 HD1 TYR 10 11.452 -3.886 -3.117 198 HE1 TYR 10 HE2 TYR 10 10.510 -0.645 0.522 199 HE2 TYR 10 HE1 TYR 10 13.308 -2.541 -2.163 200 HH TYR 10 HH TYR 10 12.672 0.030 0.250 201 H GLU 11 H GLU 11 6.960 -2.398 -0.170 202 HA GLU 11 HA GLU 11 5.453 -1.425 -2.467 203 HB2 GLU 11 HB2 GLU 11 3.849 -2.369 -0.742 204 HB3 GLU 11 HB1 GLU 11 4.417 -1.132 0.368 205 HG2 GLU 11 HG2 GLU 11 3.839 0.567 -1.509 206 HG3 GLU 11 HG1 GLU 11 3.008 -0.774 -2.317 207 H VAL 12 H VAL 12 7.596 -0.494 -2.713 208 HA VAL 12 HA VAL 12 9.333 0.714 -1.075 209 HB VAL 12 HB VAL 12 8.484 1.580 -3.859 210 HG11 VAL 12 HG11 VAL 12 9.725 3.468 -2.964 211 HG12 VAL 12 HG12 VAL 12 10.964 2.392 -2.278 212 HG13 VAL 12 HG13 VAL 12 10.798 2.566 -4.035 213 HG21 VAL 12 HG21 VAL 12 9.383 -0.762 -3.590 214 HG22 VAL 12 HG22 VAL 12 10.384 0.285 -4.605 215 HG23 VAL 12 HG23 VAL 12 10.879 -0.057 -2.937 216 H HIS 13 H HIS 13 6.370 2.327 -2.266 217 HA HIS 13 HA HIS 13 7.017 4.881 -1.501 218 HB2 HIS 13 HB2 HIS 13 4.306 3.535 -1.661 219 HB3 HIS 13 HB1 HIS 13 4.510 5.256 -1.370 220 HD1 HIS 13 HD1 HIS 13 2.953 4.981 -3.784 221 HD2 HIS 13 HD2 HIS 13 7.120 4.514 -3.870 222 HE1 HIS 13 HE1 HIS 13 3.664 5.304 -6.207 223 H HIS 14 H HIS 14 5.991 2.285 0.713 224 HA HIS 14 HA HIS 14 6.667 4.014 2.904 225 HB2 HIS 14 HB2 HIS 14 4.609 4.479 3.895 226 HB3 HIS 14 HB1 HIS 14 4.302 4.820 2.212 227 HD1 HIS 14 HD1 HIS 14 2.945 2.871 5.021 228 HD2 HIS 14 HD2 HIS 14 3.022 2.624 0.837 229 HE1 HIS 14 HE1 HIS 14 1.092 1.251 4.359 230 H GLN 15 H GLN 15 6.303 0.793 1.796 231 HA GLN 15 HA GLN 15 6.419 -0.261 4.522 232 HB2 GLN 15 HB2 GLN 15 4.089 0.211 4.093 233 HB3 GLN 15 HB1 GLN 15 4.170 -0.643 2.558 234 HG2 GLN 15 HG2 GLN 15 2.980 -1.935 4.145 235 HG3 GLN 15 HG1 GLN 15 4.485 -2.751 3.768 236 HE21 GLN 15 HE22 GLN 15 2.534 -1.293 6.277 237 HE22 GLN 15 HE21 GLN 15 3.637 -1.582 7.603 238 H LYS 16 H LYS 16 6.586 -2.566 4.597 239 HA LYS 16 HA LYS 16 8.805 -3.500 3.099 240 HB2 LYS 16 HB2 LYS 16 6.897 -4.858 5.052 241 HB3 LYS 16 HB1 LYS 16 8.339 -5.636 4.387 242 HG2 LYS 16 HG2 LYS 16 9.749 -3.801 5.296 243 HG3 LYS 16 HG1 LYS 16 8.298 -3.089 6.035 244 HD2 LYS 16 HD2 LYS 16 7.997 -5.204 7.356 245 HD3 LYS 16 HD1 LYS 16 9.486 -5.829 6.627 246 HE2 LYS 16 HE2 LYS 16 10.054 -4.953 8.791 247 HE3 LYS 16 HE1 LYS 16 10.729 -3.857 7.571 248 HZ1 LYS 16 HZ1 LYS 16 9.636 -2.704 9.373 249 HZ2 LYS 16 HZ2 LYS 16 8.873 -2.409 7.946 250 HZ3 LYS 16 HZ3 LYS 16 8.213 -3.448 9.030 251 HN1 NH2 17 H2 NH2 17 5.376 -3.751 2.363 252 HN2 NH2 17 H1 NH2 17 5.552 -4.980 1.130 Start of MODEL 6 1 H1 ACE 0 H1 ACE 0 -9.218 -3.860 -2.502 2 H2 ACE 0 H2 ACE 0 -9.811 -4.548 -0.964 3 H3 ACE 0 H3 ACE 0 -9.810 -5.526 -2.447 4 H ASP 1 H ASP 1 -12.128 -5.477 -1.185 5 HA ASP 1 HA ASP 1 -13.772 -4.874 -3.337 6 HB2 ASP 1 HB2 ASP 1 -14.325 -5.746 -0.484 7 HB3 ASP 1 HB1 ASP 1 -15.591 -5.645 -1.709 8 H ALA 2 H ALA 2 -15.969 -3.953 -3.187 9 HA ALA 2 HA ALA 2 -15.857 -1.237 -3.462 10 HB1 ALA 2 HB1 ALA 2 -18.384 -1.417 -3.424 11 HB2 ALA 2 HB2 ALA 2 -17.576 -2.605 -4.467 12 HB3 ALA 2 HB3 ALA 2 -18.206 -3.087 -2.882 13 H GLU 3 H GLU 3 -16.999 -3.017 -0.598 14 HA GLU 3 HA GLU 3 -17.959 -0.883 0.972 15 HB2 GLU 3 HB2 GLU 3 -17.774 -2.501 2.789 16 HB3 GLU 3 HB1 GLU 3 -18.357 -3.298 1.323 17 HG2 GLU 3 HG2 GLU 3 -15.785 -3.841 0.917 18 HG3 GLU 3 HG1 GLU 3 -15.640 -3.486 2.645 19 H PHE 4 H PHE 4 -14.647 -1.792 0.252 20 HA PHE 4 HA PHE 4 -13.618 0.048 2.349 21 HB2 PHE 4 HB2 PHE 4 -12.113 -1.927 0.608 22 HB3 PHE 4 HB1 PHE 4 -11.496 -1.049 2.002 23 HD1 PHE 4 HD2 PHE 4 -13.356 -1.383 4.151 24 HD2 PHE 4 HD1 PHE 4 -12.420 -4.183 1.013 25 HE1 PHE 4 HE2 PHE 4 -13.841 -3.264 5.685 26 HE2 PHE 4 HE1 PHE 4 -13.022 -6.055 2.518 27 HZ PHE 4 HZ PHE 4 -13.636 -5.603 4.874 28 H ARG 5 H ARG 5 -14.150 -0.223 -1.103 29 HA ARG 5 HA ARG 5 -12.259 1.842 -1.838 30 HB2 ARG 5 HB2 ARG 5 -14.643 0.617 -3.251 31 HB3 ARG 5 HB1 ARG 5 -13.589 1.818 -3.987 32 HG2 ARG 5 HG2 ARG 5 -12.786 -0.949 -3.052 33 HG3 ARG 5 HG1 ARG 5 -12.912 -0.395 -4.702 34 HD2 ARG 5 HD2 ARG 5 -10.822 0.347 -2.634 35 HD3 ARG 5 HD1 ARG 5 -10.612 -0.480 -4.175 36 HE ARG 5 HE ARG 5 -11.535 2.355 -3.983 37 HH11 ARG 5 1HH1 ARG 5 -9.163 0.081 -5.357 38 HH12 ARG 5 1HH2 ARG 5 -8.568 1.265 -6.496 39 HH21 ARG 5 2HH2 ARG 5 -10.753 3.808 -5.437 40 HH22 ARG 5 2HH1 ARG 5 -9.459 3.379 -6.530 41 H ARG 6 H ARG 6 -14.351 2.284 0.378 42 HA ARG 6 HA ARG 6 -15.879 4.569 -0.236 43 HB2 ARG 6 HB2 ARG 6 -14.375 3.939 2.325 44 HB3 ARG 6 HB1 ARG 6 -15.783 4.992 2.161 45 HG2 ARG 6 HG2 ARG 6 -15.693 1.995 1.738 46 HG3 ARG 6 HG1 ARG 6 -16.339 2.813 3.150 47 HD2 ARG 6 HD2 ARG 6 -18.283 2.338 2.007 48 HD3 ARG 6 HD1 ARG 6 -17.936 3.977 1.421 49 HE ARG 6 HE ARG 6 -17.032 1.556 -0.076 50 HH11 ARG 6 2HH1 ARG 6 -19.178 4.421 -0.045 51 HH12 ARG 6 2HH2 ARG 6 -19.565 4.234 -1.743 52 HH21 ARG 6 1HH2 ARG 6 -17.575 1.412 -2.235 53 HH22 ARG 6 1HH1 ARG 6 -18.672 2.564 -2.956 54 H ASP 7 H ASP 7 -15.321 6.812 0.023 55 HA ASP 7 HA ASP 7 -12.625 7.675 -0.494 56 HB2 ASP 7 HB2 ASP 7 -14.633 8.991 -1.072 57 HB3 ASP 7 HB1 ASP 7 -15.052 9.130 0.644 58 H SER 8 H SER 8 -14.427 6.849 2.440 59 HA SER 8 HA SER 8 -12.827 8.336 4.246 60 HB2 SER 8 HB2 SER 8 -14.777 6.051 4.634 61 HB3 SER 8 HB1 SER 8 -14.066 7.006 5.959 62 HG SER 8 HG SER 8 -16.081 7.812 5.318 63 H GLY 9 H GLY 9 -10.617 7.812 3.814 64 HA2 GLY 9 HA2 GLY 9 -9.297 6.268 5.578 65 HA3 GLY 9 HA1 GLY 9 -9.564 5.155 4.246 66 H TYR 10 H TYR 10 -6.985 6.856 2.347 67 HA TYR 10 HA TYR 10 -7.392 4.410 3.786 68 HB2 TYR 10 HB2 TYR 10 -9.155 5.101 1.593 69 HB3 TYR 10 HB1 TYR 10 -8.057 3.891 1.002 70 HD1 TYR 10 HD1 TYR 10 -7.591 2.045 3.195 71 HD2 TYR 10 HD2 TYR 10 -11.182 4.212 2.210 72 HE1 TYR 10 HE1 TYR 10 -8.914 0.354 4.369 73 HE2 TYR 10 HE2 TYR 10 -12.528 2.497 3.383 74 HH TYR 10 HH TYR 10 -11.019 -0.327 4.988 75 H GLU 11 H GLU 11 -5.969 2.826 3.188 76 HA GLU 11 HA GLU 11 -5.130 2.883 0.446 77 HB2 GLU 11 HB2 GLU 11 -3.095 3.662 1.734 78 HB3 GLU 11 HB1 GLU 11 -3.108 2.117 2.577 79 HG2 GLU 11 HG2 GLU 11 -3.181 1.142 0.093 80 HG3 GLU 11 HG1 GLU 11 -2.563 2.740 -0.345 81 H VAL 12 H VAL 12 -6.732 1.385 0.127 82 HA VAL 12 HA VAL 12 -7.696 -0.525 1.875 83 HB VAL 12 HB VAL 12 -7.880 -0.218 -1.132 84 HG11 VAL 12 HG11 VAL 12 -9.964 -1.612 -0.998 85 HG12 VAL 12 HG12 VAL 12 -8.485 -2.529 -0.732 86 HG13 VAL 12 HG13 VAL 12 -9.503 -2.085 0.655 87 HG21 VAL 12 HG21 VAL 12 -8.828 1.592 0.266 88 HG22 VAL 12 HG22 VAL 12 -10.096 0.686 -0.566 89 HG23 VAL 12 HG23 VAL 12 -9.785 0.393 1.161 90 H HIS 13 H HIS 13 -4.815 -0.753 -0.017 91 HA HIS 13 HA HIS 13 -4.656 -3.539 -0.340 92 HB2 HIS 13 HB2 HIS 13 -3.177 -2.244 -1.620 93 HB3 HIS 13 HB1 HIS 13 -2.733 -1.226 -0.266 94 HD1 HIS 13 HD1 HIS 13 -0.466 -1.734 0.789 95 HD2 HIS 13 HD2 HIS 13 -2.147 -4.978 -1.279 96 HE1 HIS 13 HE1 HIS 13 1.246 -3.619 0.889 97 H HIS 14 H HIS 14 -4.187 -1.546 2.583 98 HA HIS 14 HA HIS 14 -3.077 -3.888 4.030 99 HB2 HIS 14 HB2 HIS 14 -3.709 -1.082 4.981 100 HB3 HIS 14 HB1 HIS 14 -2.961 -2.357 5.946 101 HD1 HIS 14 HD1 HIS 14 -0.458 -3.213 5.016 102 HD2 HIS 14 HD2 HIS 14 -2.144 0.224 3.318 103 HE1 HIS 14 HE1 HIS 14 1.383 -2.105 3.651 104 H GLN 15 H GLN 15 -6.209 -2.671 3.199 105 HA GLN 15 HA GLN 15 -7.529 -3.616 5.581 106 HB2 GLN 15 HB2 GLN 15 -8.200 -1.651 4.088 107 HB3 GLN 15 HB1 GLN 15 -8.689 -2.838 2.908 108 HG2 GLN 15 HG2 GLN 15 -10.594 -2.098 4.082 109 HG3 GLN 15 HG1 GLN 15 -10.335 -3.792 4.465 110 HE21 GLN 15 HE21 GLN 15 -9.322 -4.259 6.696 111 HE22 GLN 15 HE22 GLN 15 -9.668 -3.123 7.982 112 H LYS 16 H LYS 16 -6.785 -4.777 2.352 113 HA LYS 16 HA LYS 16 -7.522 -7.500 2.932 114 HB2 LYS 16 HB2 LYS 16 -9.740 -6.219 2.355 115 HB3 LYS 16 HB1 LYS 16 -9.123 -6.181 0.705 116 HG2 LYS 16 HG2 LYS 16 -8.978 -8.685 0.744 117 HG3 LYS 16 HG1 LYS 16 -9.529 -8.669 2.428 118 HD2 LYS 16 HD2 LYS 16 -11.663 -7.599 1.667 119 HD3 LYS 16 HD1 LYS 16 -11.110 -7.753 -0.013 120 HE2 LYS 16 HE2 LYS 16 -10.850 -10.203 0.312 121 HE3 LYS 16 HE1 LYS 16 -11.389 -10.037 1.996 122 HZ1 LYS 16 HZ1 LYS 16 -12.998 -9.414 -0.366 123 HZ2 LYS 16 HZ2 LYS 16 -13.151 -10.756 0.578 124 HZ3 LYS 16 HZ3 LYS 16 -13.483 -9.264 1.196 125 HN1 NH2 17 H2 NH2 17 -5.674 -8.353 -0.034 126 HN2 NH2 17 H1 NH2 17 -6.862 -8.934 1.109 127 H1 ACE 0 H1 ACE 0 16.775 4.410 -12.774 128 H2 ACE 0 H2 ACE 0 15.751 3.472 -13.888 129 H3 ACE 0 H3 ACE 0 15.135 4.969 -13.171 130 H ASP 1 H ASP 1 13.337 3.316 -12.629 131 HA ASP 1 HA ASP 1 13.483 3.106 -9.797 132 HB2 ASP 1 HB2 ASP 1 11.405 2.268 -11.839 133 HB3 ASP 1 HB1 ASP 1 11.188 2.107 -10.083 134 H ALA 2 H ALA 2 13.668 0.656 -12.328 135 HA ALA 2 HA ALA 2 12.546 -1.483 -11.197 136 HB1 ALA 2 HB1 ALA 2 15.124 -1.488 -12.819 137 HB2 ALA 2 HB2 ALA 2 14.049 -2.882 -12.594 138 HB3 ALA 2 HB3 ALA 2 13.470 -1.450 -13.466 139 H GLU 3 H GLU 3 15.947 -0.576 -10.652 140 HA GLU 3 HA GLU 3 16.783 -2.766 -9.216 141 HB2 GLU 3 HB2 GLU 3 18.682 -1.357 -8.576 142 HB3 GLU 3 HB1 GLU 3 18.213 -1.018 -10.247 143 HG2 GLU 3 HG2 GLU 3 16.817 0.937 -9.305 144 HG3 GLU 3 HG1 GLU 3 17.616 0.642 -7.751 145 H PHE 4 H PHE 4 14.830 -0.154 -7.895 146 HA PHE 4 HA PHE 4 15.198 -1.354 -5.190 147 HB2 PHE 4 HB2 PHE 4 14.627 0.792 -4.275 148 HB3 PHE 4 HB1 PHE 4 16.021 0.916 -5.329 149 HD1 PHE 4 HD1 PHE 4 12.324 1.446 -5.214 150 HD2 PHE 4 HD2 PHE 4 16.022 2.419 -7.138 151 HE1 PHE 4 HE1 PHE 4 11.216 3.383 -6.328 152 HE2 PHE 4 HE2 PHE 4 14.967 4.418 -8.184 153 HZ PHE 4 HZ PHE 4 12.556 4.899 -7.781 154 H ARG 5 H ARG 5 12.981 -0.691 -7.792 155 HA ARG 5 HA ARG 5 10.620 -1.532 -6.256 156 HB2 ARG 5 HB2 ARG 5 11.173 -1.073 -9.212 157 HB3 ARG 5 HB1 ARG 5 9.633 -1.651 -8.585 158 HG2 ARG 5 HG2 ARG 5 10.926 1.048 -8.043 159 HG3 ARG 5 HG1 ARG 5 9.485 0.706 -8.993 160 HD2 ARG 5 HD2 ARG 5 9.790 0.549 -5.997 161 HD3 ARG 5 HD1 ARG 5 8.785 1.661 -6.903 162 HE ARG 5 HE ARG 5 8.236 -1.137 -6.234 163 HH11 ARG 5 2HH1 ARG 5 7.194 1.572 -8.305 164 HH12 ARG 5 2HH2 ARG 5 5.631 0.850 -8.599 165 HH21 ARG 5 1HH1 ARG 5 6.230 -2.013 -6.683 166 HH22 ARG 5 1HH2 ARG 5 5.094 -1.156 -7.692 167 H ARG 6 H ARG 6 12.032 -3.262 -5.374 168 HA ARG 6 HA ARG 6 12.721 -5.503 -7.123 169 HB2 ARG 6 HB2 ARG 6 13.253 -4.724 -4.232 170 HB3 ARG 6 HB1 ARG 6 13.801 -6.263 -4.924 171 HG2 ARG 6 HG2 ARG 6 14.603 -3.501 -5.903 172 HG3 ARG 6 HG1 ARG 6 15.528 -4.488 -4.777 173 HD2 ARG 6 HD2 ARG 6 16.615 -4.884 -6.774 174 HD3 ARG 6 HD1 ARG 6 15.585 -6.295 -6.599 175 HE ARG 6 HE ARG 6 14.498 -4.024 -8.145 176 HH11 ARG 6 2HH1 ARG 6 16.207 -7.139 -8.396 177 HH12 ARG 6 2HH2 ARG 6 15.879 -7.284 -10.106 178 HH21 ARG 6 1HH1 ARG 6 14.079 -4.294 -10.343 179 HH22 ARG 6 1HH2 ARG 6 14.676 -5.705 -11.189 180 H ASP 7 H ASP 7 11.939 -7.594 -6.815 181 HA ASP 7 HA ASP 7 9.301 -7.971 -5.779 182 HB2 ASP 7 HB2 ASP 7 9.518 -10.135 -6.521 183 HB3 ASP 7 HB1 ASP 7 10.595 -9.262 -7.611 184 H SER 8 H SER 8 12.365 -7.910 -4.345 185 HA SER 8 HA SER 8 12.322 -9.668 -2.233 186 HB2 SER 8 HB2 SER 8 13.681 -6.948 -2.331 187 HB3 SER 8 HB1 SER 8 14.222 -8.399 -1.462 188 HG SER 8 HG SER 8 14.496 -9.405 -3.483 189 H GLY 9 H GLY 9 10.014 -7.298 -2.415 190 HA2 GLY 9 HA2 GLY 9 9.527 -7.438 0.474 191 HA3 GLY 9 HA1 GLY 9 9.609 -5.835 -0.244 192 H TYR 10 H TYR 10 6.425 -6.260 -1.925 193 HA TYR 10 HA TYR 10 7.859 -4.516 -0.186 194 HB2 TYR 10 HB2 TYR 10 9.049 -5.107 -2.712 195 HB3 TYR 10 HB1 TYR 10 8.237 -3.594 -2.957 196 HD1 TYR 10 HD2 TYR 10 8.598 -2.299 -0.233 197 HD2 TYR 10 HD1 TYR 10 11.297 -4.612 -2.663 198 HE1 TYR 10 HE2 TYR 10 10.491 -1.145 0.803 199 HE2 TYR 10 HE1 TYR 10 13.212 -3.451 -1.638 200 HH TYR 10 HH TYR 10 13.882 -1.780 -0.205 201 H GLU 11 H GLU 11 6.779 -2.650 0.024 202 HA GLU 11 HA GLU 11 5.114 -1.710 -2.180 203 HB2 GLU 11 HB2 GLU 11 3.630 -2.672 -0.344 204 HB3 GLU 11 HB1 GLU 11 4.292 -1.423 0.725 205 HG2 GLU 11 HG2 GLU 11 3.598 0.202 -1.270 206 HG3 GLU 11 HG1 GLU 11 2.540 -1.136 -1.731 207 H VAL 12 H VAL 12 7.270 -0.875 -2.512 208 HA VAL 12 HA VAL 12 9.064 0.353 -0.974 209 HB VAL 12 HB VAL 12 8.239 0.795 -3.848 210 HG11 VAL 12 HG11 VAL 12 9.275 2.915 -3.274 211 HG12 VAL 12 HG12 VAL 12 10.616 2.066 -2.461 212 HG13 VAL 12 HG13 VAL 12 10.401 1.962 -4.226 213 HG21 VAL 12 HG21 VAL 12 10.374 -0.421 -4.240 214 HG22 VAL 12 HG22 VAL 12 10.661 -0.498 -2.499 215 HG23 VAL 12 HG23 VAL 12 9.284 -1.363 -3.228 216 H HIS 13 H HIS 13 6.168 1.944 -2.255 217 HA HIS 13 HA HIS 13 7.127 4.529 -2.103 218 HB2 HIS 13 HB2 HIS 13 4.251 3.577 -1.950 219 HB3 HIS 13 HB1 HIS 13 4.770 5.177 -2.457 220 HD1 HIS 13 HD1 HIS 13 3.505 2.346 -4.070 221 HD2 HIS 13 HD2 HIS 13 7.131 4.411 -4.477 222 HE1 HIS 13 HE1 HIS 13 4.485 1.659 -6.318 223 H HIS 14 H HIS 14 5.859 2.632 0.570 224 HA HIS 14 HA HIS 14 6.724 4.875 2.225 225 HB2 HIS 14 HB2 HIS 14 4.887 4.980 3.704 226 HB3 HIS 14 HB1 HIS 14 4.261 5.216 2.081 227 HD1 HIS 14 HD1 HIS 14 4.237 2.632 4.919 228 HD2 HIS 14 HD2 HIS 14 2.490 3.412 1.184 229 HE1 HIS 14 HE1 HIS 14 2.306 0.991 4.671 230 H GLN 15 H GLN 15 7.025 1.701 1.453 231 HA GLN 15 HA GLN 15 7.999 0.936 4.107 232 HB2 GLN 15 HB2 GLN 15 8.032 -0.524 1.454 233 HB3 GLN 15 HB1 GLN 15 8.740 -1.137 2.949 234 HG2 GLN 15 HG2 GLN 15 6.582 -1.084 4.091 235 HG3 GLN 15 HG1 GLN 15 5.794 -0.457 2.642 236 HE21 GLN 15 HE22 GLN 15 4.499 -2.534 3.221 237 HE22 GLN 15 HE21 GLN 15 5.022 -3.999 2.413 238 H LYS 16 H LYS 16 10.417 -0.359 3.062 239 HA LYS 16 HA LYS 16 12.139 1.847 3.442 240 HB2 LYS 16 HB2 LYS 16 12.852 -0.979 2.575 241 HB3 LYS 16 HB1 LYS 16 13.949 0.213 3.281 242 HG2 LYS 16 HG2 LYS 16 12.475 0.203 5.331 243 HG3 LYS 16 HG1 LYS 16 11.576 -1.136 4.601 244 HD2 LYS 16 HD2 LYS 16 13.809 -2.378 4.406 245 HD3 LYS 16 HD1 LYS 16 14.517 -1.085 5.388 246 HE2 LYS 16 HE2 LYS 16 13.975 -2.927 6.838 247 HE3 LYS 16 HE1 LYS 16 12.831 -1.622 7.185 248 HZ1 LYS 16 HZ1 LYS 16 11.233 -2.755 5.812 249 HZ2 LYS 16 HZ2 LYS 16 12.313 -3.941 5.458 250 HZ3 LYS 16 HZ3 LYS 16 11.770 -3.768 7.000 251 HN1 NH2 17 H2 NH2 17 10.588 1.322 0.540 252 HN2 NH2 17 H1 NH2 17 11.848 1.883 -0.538 Start of MODEL 7 1 H1 ACE 0 H1 ACE 0 -10.426 -4.620 -0.070 2 H2 ACE 0 H2 ACE 0 -11.106 -4.151 1.512 3 H3 ACE 0 H3 ACE 0 -11.190 -5.838 0.975 4 H ASP 1 H ASP 1 -13.491 -4.727 1.779 5 HA ASP 1 HA ASP 1 -15.083 -5.075 -0.569 6 HB2 ASP 1 HB2 ASP 1 -15.363 -5.977 1.887 7 HB3 ASP 1 HB1 ASP 1 -16.182 -4.457 2.177 8 H ALA 2 H ALA 2 -17.264 -3.772 -0.623 9 HA ALA 2 HA ALA 2 -16.646 -1.425 -1.899 10 HB1 ALA 2 HB1 ALA 2 -19.102 -1.143 -2.070 11 HB2 ALA 2 HB2 ALA 2 -18.612 -2.828 -2.352 12 HB3 ALA 2 HB3 ALA 2 -19.330 -2.358 -0.801 13 H GLU 3 H GLU 3 -17.986 -1.798 1.360 14 HA GLU 3 HA GLU 3 -18.404 0.883 2.112 15 HB2 GLU 3 HB2 GLU 3 -18.375 -0.081 4.366 16 HB3 GLU 3 HB1 GLU 3 -19.204 -1.179 3.255 17 HG2 GLU 3 HG2 GLU 3 -16.867 -2.349 2.978 18 HG3 GLU 3 HG1 GLU 3 -16.405 -1.405 4.394 19 H PHE 4 H PHE 4 -15.370 -0.725 1.560 20 HA PHE 4 HA PHE 4 -13.909 1.382 3.071 21 HB2 PHE 4 HB2 PHE 4 -12.877 -1.251 1.978 22 HB3 PHE 4 HB1 PHE 4 -12.033 -0.140 3.049 23 HD1 PHE 4 HD1 PHE 4 -13.819 0.546 5.168 24 HD2 PHE 4 HD2 PHE 4 -13.501 -3.201 3.092 25 HE1 PHE 4 HE1 PHE 4 -14.694 -0.624 7.162 26 HE2 PHE 4 HE2 PHE 4 -14.422 -4.378 5.072 27 HZ PHE 4 HZ PHE 4 -15.004 -3.095 7.125 28 H ARG 5 H ARG 5 -14.790 0.542 -0.163 29 HA ARG 5 HA ARG 5 -12.421 1.657 -1.405 30 HB2 ARG 5 HB2 ARG 5 -15.149 1.114 -2.576 31 HB3 ARG 5 HB1 ARG 5 -13.665 1.401 -3.482 32 HG2 ARG 5 HG2 ARG 5 -14.510 -1.043 -1.962 33 HG3 ARG 5 HG1 ARG 5 -13.972 -0.910 -3.623 34 HD2 ARG 5 HD2 ARG 5 -12.249 -0.712 -1.121 35 HD3 ARG 5 HD1 ARG 5 -12.313 -2.053 -2.253 36 HE ARG 5 HE ARG 5 -11.423 0.686 -3.051 37 HH11 ARG 5 1HH1 ARG 5 -10.793 -2.815 -3.063 38 HH12 ARG 5 2HH1 ARG 5 -9.318 -2.627 -3.983 39 HH21 ARG 5 2HH2 ARG 5 -9.524 0.847 -4.231 40 HH22 ARG 5 1HH2 ARG 5 -8.619 -0.588 -4.656 41 H ARG 6 H ARG 6 -13.626 3.367 0.573 42 HA ARG 6 HA ARG 6 -15.123 5.491 -0.630 43 HB2 ARG 6 HB2 ARG 6 -13.781 5.365 2.081 44 HB3 ARG 6 HB1 ARG 6 -15.143 6.383 1.619 45 HG2 ARG 6 HG2 ARG 6 -15.141 3.359 1.938 46 HG3 ARG 6 HG1 ARG 6 -15.795 4.545 3.048 47 HD2 ARG 6 HD2 ARG 6 -17.679 3.756 2.044 48 HD3 ARG 6 HD1 ARG 6 -17.373 5.256 1.171 49 HE ARG 6 HE ARG 6 -16.756 2.476 0.237 50 HH11 ARG 6 1HH2 ARG 6 -17.758 5.792 -0.644 51 HH12 ARG 6 2HH2 ARG 6 -18.002 5.354 -2.319 52 HH21 ARG 6 2HH1 ARG 6 -17.135 1.981 -1.891 53 HH22 ARG 6 1HH1 ARG 6 -17.657 3.212 -3.016 54 H ASP 7 H ASP 7 -14.419 7.793 -0.494 55 HA ASP 7 HA ASP 7 -11.636 8.337 -1.079 56 HB2 ASP 7 HB2 ASP 7 -12.267 10.569 -1.191 57 HB3 ASP 7 HB1 ASP 7 -13.699 9.715 -1.759 58 H SER 8 H SER 8 -13.471 7.834 1.784 59 HA SER 8 HA SER 8 -12.267 9.459 3.655 60 HB2 SER 8 HB2 SER 8 -13.524 6.733 4.138 61 HB3 SER 8 HB1 SER 8 -13.421 8.083 5.282 62 HG SER 8 HG SER 8 -15.373 8.345 4.484 63 H GLY 9 H GLY 9 -10.232 7.477 2.101 64 HA2 GLY 9 HA2 GLY 9 -8.422 7.543 4.382 65 HA3 GLY 9 HA1 GLY 9 -8.697 5.953 3.694 66 H TYR 10 H TYR 10 -6.623 6.747 0.843 67 HA TYR 10 HA TYR 10 -6.970 4.875 2.996 68 HB2 TYR 10 HB2 TYR 10 -9.063 5.248 1.034 69 HB3 TYR 10 HB1 TYR 10 -8.222 3.791 0.607 70 HD1 TYR 10 HD1 TYR 10 -7.522 2.484 3.103 71 HD2 TYR 10 HD2 TYR 10 -11.049 4.728 2.084 72 HE1 TYR 10 HE1 TYR 10 -8.769 1.250 4.808 73 HE2 TYR 10 HE2 TYR 10 -12.342 3.439 3.750 74 HH TYR 10 HH TYR 10 -10.833 0.863 5.748 75 H GLU 11 H GLU 11 -5.810 3.084 2.719 76 HA GLU 11 HA GLU 11 -5.147 2.271 0.012 77 HB2 GLU 11 HB2 GLU 11 -3.086 3.312 1.262 78 HB3 GLU 11 HB1 GLU 11 -3.127 1.840 2.223 79 HG2 GLU 11 HG2 GLU 11 -3.299 0.752 -0.263 80 HG3 GLU 11 HG1 GLU 11 -2.519 2.271 -0.706 81 H VAL 12 H VAL 12 -6.952 1.010 0.187 82 HA VAL 12 HA VAL 12 -8.068 -0.190 2.402 83 HB VAL 12 HB VAL 12 -8.401 -0.542 -0.582 84 HG11 VAL 12 HG11 VAL 12 -10.564 -1.699 -0.123 85 HG12 VAL 12 HG12 VAL 12 -9.166 -2.681 0.283 86 HG13 VAL 12 HG13 VAL 12 -10.090 -1.871 1.579 87 HG21 VAL 12 HG21 VAL 12 -10.129 0.637 1.635 88 HG22 VAL 12 HG22 VAL 12 -9.090 1.577 0.549 89 HG23 VAL 12 HG23 VAL 12 -10.465 0.687 -0.120 90 H HIS 13 H HIS 13 -5.447 -1.533 0.470 91 HA HIS 13 HA HIS 13 -5.968 -4.248 1.189 92 HB2 HIS 13 HB2 HIS 13 -3.492 -2.754 0.264 93 HB3 HIS 13 HB1 HIS 13 -3.441 -4.459 0.666 94 HD1 HIS 13 HD1 HIS 13 -2.791 -4.764 -2.003 95 HD2 HIS 13 HD2 HIS 13 -6.730 -3.691 -1.037 96 HE1 HIS 13 HE1 HIS 13 -4.221 -5.386 -4.012 97 H HIS 14 H HIS 14 -4.846 -1.543 3.066 98 HA HIS 14 HA HIS 14 -3.850 -3.338 5.196 99 HB2 HIS 14 HB2 HIS 14 -3.751 -0.335 4.917 100 HB3 HIS 14 HB1 HIS 14 -3.034 -1.276 6.230 101 HD1 HIS 14 HD1 HIS 14 -1.530 -3.538 4.739 102 HD2 HIS 14 HD2 HIS 14 -1.787 0.440 3.430 103 HE1 HIS 14 HE1 HIS 14 0.411 -3.180 3.112 104 H GLN 15 H GLN 15 -6.820 -1.766 4.324 105 HA GLN 15 HA GLN 15 -8.045 -1.779 6.913 106 HB2 GLN 15 HB2 GLN 15 -9.086 -0.917 4.758 107 HB3 GLN 15 HB1 GLN 15 -9.149 -2.580 4.207 108 HG2 GLN 15 HG2 GLN 15 -11.282 -2.058 4.991 109 HG3 GLN 15 HG1 GLN 15 -10.580 -3.214 6.109 110 HE21 GLN 15 HE21 GLN 15 -12.324 -2.420 7.562 111 HE22 GLN 15 HE22 GLN 15 -12.032 -0.969 8.490 112 H LYS 16 H LYS 16 -7.320 -4.104 4.361 113 HA LYS 16 HA LYS 16 -8.266 -6.469 5.711 114 HB2 LYS 16 HB2 LYS 16 -8.313 -5.983 3.276 115 HB3 LYS 16 HB1 LYS 16 -6.562 -6.011 3.229 116 HG2 LYS 16 HG2 LYS 16 -6.503 -8.380 3.727 117 HG3 LYS 16 HG1 LYS 16 -8.250 -8.387 4.075 118 HD2 LYS 16 HD2 LYS 16 -8.729 -7.696 1.757 119 HD3 LYS 16 HD1 LYS 16 -6.993 -7.643 1.405 120 HE2 LYS 16 HE2 LYS 16 -6.809 -10.058 1.826 121 HE3 LYS 16 HE1 LYS 16 -8.537 -10.122 2.231 122 HZ1 LYS 16 HZ1 LYS 16 -7.395 -9.317 -0.356 123 HZ2 LYS 16 HZ2 LYS 16 -8.175 -10.731 -0.035 124 HZ3 LYS 16 HZ3 LYS 16 -9.001 -9.307 0.015 125 HN1 NH2 17 H2 NH2 17 -4.424 -5.845 6.863 126 HN2 NH2 17 H1 NH2 17 -5.438 -4.571 6.220 127 H1 ACE 0 H1 ACE 0 7.405 9.815 -3.560 128 H2 ACE 0 H2 ACE 0 7.828 8.254 -2.846 129 H3 ACE 0 H3 ACE 0 8.560 9.749 -2.214 130 H ASP 1 H ASP 1 10.617 8.381 -2.677 131 HA ASP 1 HA ASP 1 11.721 9.471 -5.156 132 HB2 ASP 1 HB2 ASP 1 13.003 8.193 -2.721 133 HB3 ASP 1 HB1 ASP 1 13.879 8.866 -4.088 134 H ALA 2 H ALA 2 12.956 8.452 -6.643 135 HA ALA 2 HA ALA 2 12.075 5.973 -7.606 136 HB1 ALA 2 HB1 ALA 2 12.991 7.800 -8.979 137 HB2 ALA 2 HB2 ALA 2 14.590 7.574 -8.235 138 HB3 ALA 2 HB3 ALA 2 13.886 6.298 -9.258 139 H GLU 3 H GLU 3 14.888 6.737 -5.600 140 HA GLU 3 HA GLU 3 16.273 4.293 -5.755 141 HB2 GLU 3 HB2 GLU 3 17.326 5.048 -3.685 142 HB3 GLU 3 HB1 GLU 3 17.141 6.385 -4.829 143 HG2 GLU 3 HG2 GLU 3 14.926 6.918 -3.601 144 HG3 GLU 3 HG1 GLU 3 15.457 5.780 -2.364 145 H PHE 4 H PHE 4 13.273 5.047 -4.053 146 HA PHE 4 HA PHE 4 13.424 2.445 -2.627 147 HB2 PHE 4 HB2 PHE 4 11.275 4.571 -2.509 148 HB3 PHE 4 HB1 PHE 4 11.480 3.186 -1.436 149 HD1 PHE 4 HD2 PHE 4 14.147 3.089 -0.563 150 HD2 PHE 4 HD1 PHE 4 11.860 6.572 -1.563 151 HE1 PHE 4 HE2 PHE 4 15.616 4.469 0.908 152 HE2 PHE 4 HE1 PHE 4 13.337 7.970 -0.113 153 HZ PHE 4 HZ PHE 4 15.204 6.911 1.132 154 H ARG 5 H ARG 5 12.087 3.849 -5.533 155 HA ARG 5 HA ARG 5 9.929 2.017 -5.754 156 HB2 ARG 5 HB2 ARG 5 10.328 4.410 -6.783 157 HB3 ARG 5 HB1 ARG 5 11.073 3.506 -8.094 158 HG2 ARG 5 HG2 ARG 5 8.730 3.883 -8.616 159 HG3 ARG 5 HG1 ARG 5 8.981 2.163 -8.317 160 HD2 ARG 5 HD2 ARG 5 6.877 2.932 -7.260 161 HD3 ARG 5 HD1 ARG 5 7.991 2.385 -6.049 162 HE ARG 5 HE ARG 5 8.370 4.553 -5.319 163 HH11 ARG 5 1HH2 ARG 5 6.092 4.596 -8.060 164 HH12 ARG 5 2HH2 ARG 5 5.655 6.270 -7.794 165 HH21 ARG 5 1HH1 ARG 5 7.789 6.708 -5.045 166 HH22 ARG 5 2HH1 ARG 5 6.599 7.455 -6.084 167 H ARG 6 H ARG 6 12.419 0.717 -5.202 168 HA ARG 6 HA ARG 6 13.214 -0.772 -7.558 169 HB2 ARG 6 HB2 ARG 6 13.859 -1.154 -4.609 170 HB3 ARG 6 HB1 ARG 6 14.684 -1.941 -5.964 171 HG2 ARG 6 HG2 ARG 6 14.659 1.001 -5.274 172 HG3 ARG 6 HG1 ARG 6 16.015 -0.112 -5.078 173 HD2 ARG 6 HD2 ARG 6 16.676 0.845 -7.046 174 HD3 ARG 6 HD1 ARG 6 15.639 -0.410 -7.714 175 HE ARG 6 HE ARG 6 14.607 2.345 -7.128 176 HH11 ARG 6 1HH2 ARG 6 15.189 -0.217 -9.535 177 HH12 ARG 6 2HH2 ARG 6 14.290 0.621 -10.779 178 HH21 ARG 6 1HH1 ARG 6 13.453 3.376 -8.807 179 HH22 ARG 6 2HH1 ARG 6 13.306 2.609 -10.371 180 H ASP 7 H ASP 7 12.972 -3.097 -7.659 181 HA ASP 7 HA ASP 7 10.501 -4.293 -6.803 182 HB2 ASP 7 HB2 ASP 7 11.344 -6.202 -7.890 183 HB3 ASP 7 HB1 ASP 7 12.001 -4.843 -8.818 184 H SER 8 H SER 8 13.442 -3.682 -5.235 185 HA SER 8 HA SER 8 13.876 -6.039 -3.818 186 HB2 SER 8 HB2 SER 8 14.970 -3.263 -3.289 187 HB3 SER 8 HB1 SER 8 15.721 -4.813 -2.835 188 HG SER 8 HG SER 8 16.534 -3.862 -4.789 189 H GLY 9 H GLY 9 11.387 -5.889 -3.029 190 HA2 GLY 9 HA2 GLY 9 11.378 -5.919 -0.222 191 HA3 GLY 9 HA1 GLY 9 10.709 -4.397 -0.764 192 H TYR 10 H TYR 10 7.695 -6.003 -1.965 193 HA TYR 10 HA TYR 10 8.614 -3.904 -0.239 194 HB2 TYR 10 HB2 TYR 10 9.272 -3.840 -3.071 195 HB3 TYR 10 HB1 TYR 10 7.981 -2.712 -2.811 196 HD1 TYR 10 HD1 TYR 10 8.464 -1.391 -0.292 197 HD2 TYR 10 HD2 TYR 10 11.316 -2.791 -3.167 198 HE1 TYR 10 HE1 TYR 10 10.044 0.304 0.497 199 HE2 TYR 10 HE2 TYR 10 12.918 -1.058 -2.431 200 HH TYR 10 HH TYR 10 12.135 1.260 0.193 201 H GLU 11 H GLU 11 6.987 -2.486 0.224 202 HA GLU 11 HA GLU 11 5.268 -2.048 -2.010 203 HB2 GLU 11 HB2 GLU 11 3.781 -3.146 -0.246 204 HB3 GLU 11 HB1 GLU 11 4.124 -1.742 0.764 205 HG2 GLU 11 HG2 GLU 11 3.395 -0.480 -1.544 206 HG3 GLU 11 HG1 GLU 11 2.451 -1.972 -1.711 207 H VAL 12 H VAL 12 6.084 -0.173 -2.638 208 HA VAL 12 HA VAL 12 8.070 1.091 -1.136 209 HB VAL 12 HB VAL 12 6.801 1.805 -3.790 210 HG11 VAL 12 HG11 VAL 12 9.286 2.879 -2.396 211 HG12 VAL 12 HG12 VAL 12 9.003 3.033 -4.134 212 HG13 VAL 12 HG13 VAL 12 7.885 3.791 -3.014 213 HG21 VAL 12 HG21 VAL 12 8.841 0.651 -4.642 214 HG22 VAL 12 HG22 VAL 12 9.307 0.283 -2.968 215 HG23 VAL 12 HG23 VAL 12 7.862 -0.434 -3.679 216 H HIS 13 H HIS 13 4.656 1.874 -1.135 217 HA HIS 13 HA HIS 13 4.982 4.589 -0.361 218 HB2 HIS 13 HB2 HIS 13 2.827 2.660 0.580 219 HB3 HIS 13 HB1 HIS 13 2.736 4.415 0.632 220 HD1 HIS 13 HD1 HIS 13 1.033 2.006 -1.122 221 HD2 HIS 13 HD2 HIS 13 3.506 5.156 -2.378 222 HE1 HIS 13 HE1 HIS 13 0.441 2.462 -3.555 223 H HIS 14 H HIS 14 5.895 1.673 1.292 224 HA HIS 14 HA HIS 14 6.321 3.215 3.777 225 HB2 HIS 14 HB2 HIS 14 5.384 0.383 4.100 226 HB3 HIS 14 HB1 HIS 14 5.250 1.758 5.169 227 HD1 HIS 14 HD1 HIS 14 3.116 3.449 4.585 228 HD2 HIS 14 HD2 HIS 14 3.474 -0.152 2.467 229 HE1 HIS 14 HE1 HIS 14 0.869 3.043 3.439 230 H GLN 15 H GLN 15 6.861 -0.197 2.661 231 HA GLN 15 HA GLN 15 9.641 -0.098 3.605 232 HB2 GLN 15 HB2 GLN 15 7.297 -1.435 5.017 233 HB3 GLN 15 HB1 GLN 15 8.959 -1.922 5.269 234 HG2 GLN 15 HG2 GLN 15 9.493 0.478 5.917 235 HG3 GLN 15 HG1 GLN 15 7.746 0.763 5.952 236 HE21 GLN 15 HE22 GLN 15 10.406 -0.336 7.842 237 HE22 GLN 15 HE21 GLN 15 9.469 -1.064 9.129 238 H LYS 16 H LYS 16 10.674 -2.165 3.602 239 HA LYS 16 HA LYS 16 10.169 -3.523 1.095 240 HB2 LYS 16 HB2 LYS 16 12.338 -3.732 3.211 241 HB3 LYS 16 HB1 LYS 16 12.332 -4.669 1.703 242 HG2 LYS 16 HG2 LYS 16 12.276 -2.621 0.367 243 HG3 LYS 16 HG1 LYS 16 12.222 -1.616 1.830 244 HD2 LYS 16 HD2 LYS 16 14.386 -2.538 2.551 245 HD3 LYS 16 HD1 LYS 16 14.482 -3.496 1.049 246 HE2 LYS 16 HE2 LYS 16 14.265 -1.346 -0.248 247 HE3 LYS 16 HE1 LYS 16 14.315 -0.462 1.293 248 HZ1 LYS 16 HZ1 LYS 16 16.458 -1.557 1.685 249 HZ2 LYS 16 HZ2 LYS 16 16.411 -2.162 0.156 250 HZ3 LYS 16 HZ3 LYS 16 16.468 -0.533 0.393 251 HN1 NH2 17 H2 NH2 17 9.802 -4.351 4.556 252 HN2 NH2 17 H1 NH2 17 9.219 -5.974 4.269 Start of MODEL 8 1 H1 ACE 0 H1 ACE 0 -8.202 -4.347 -2.812 2 H2 ACE 0 H2 ACE 0 -8.476 -2.907 -1.806 3 H3 ACE 0 H3 ACE 0 -8.985 -4.513 -1.229 4 H ASP 1 H ASP 1 -11.225 -4.449 -1.200 5 HA ASP 1 HA ASP 1 -12.537 -4.643 -3.684 6 HB2 ASP 1 HB2 ASP 1 -12.976 -5.735 -1.346 7 HB3 ASP 1 HB1 ASP 1 -14.046 -4.350 -1.095 8 H ALA 2 H ALA 2 -14.334 -3.471 -4.510 9 HA ALA 2 HA ALA 2 -13.784 -0.830 -5.024 10 HB1 ALA 2 HB1 ALA 2 -15.183 -2.277 -6.452 11 HB2 ALA 2 HB2 ALA 2 -16.457 -2.289 -5.217 12 HB3 ALA 2 HB3 ALA 2 -16.053 -0.787 -6.058 13 H GLU 3 H GLU 3 -16.236 -2.043 -2.712 14 HA GLU 3 HA GLU 3 -17.376 0.433 -2.014 15 HB2 GLU 3 HB2 GLU 3 -18.262 -0.774 -0.102 16 HB3 GLU 3 HB1 GLU 3 -18.338 -1.769 -1.564 17 HG2 GLU 3 HG2 GLU 3 -16.103 -2.818 -0.792 18 HG3 GLU 3 HG1 GLU 3 -16.343 -1.952 0.736 19 H PHE 4 H PHE 4 -14.218 -0.737 -1.130 20 HA PHE 4 HA PHE 4 -14.054 1.281 1.043 21 HB2 PHE 4 HB2 PHE 4 -12.121 -0.914 0.320 22 HB3 PHE 4 HB1 PHE 4 -12.080 0.119 1.758 23 HD1 PHE 4 HD2 PHE 4 -14.199 0.064 3.286 24 HD2 PHE 4 HD1 PHE 4 -13.136 -2.989 0.458 25 HE1 PHE 4 HE2 PHE 4 -15.565 -1.586 4.559 26 HE2 PHE 4 HE1 PHE 4 -14.519 -4.638 1.699 27 HZ PHE 4 HZ PHE 4 -15.746 -3.927 3.754 28 H ARG 5 H ARG 5 -13.202 0.885 -2.284 29 HA ARG 5 HA ARG 5 -10.857 2.587 -2.255 30 HB2 ARG 5 HB2 ARG 5 -12.752 1.745 -4.476 31 HB3 ARG 5 HB1 ARG 5 -11.249 2.628 -4.721 32 HG2 ARG 5 HG2 ARG 5 -11.524 -0.205 -3.675 33 HG3 ARG 5 HG1 ARG 5 -10.888 0.317 -5.228 34 HD2 ARG 5 HD2 ARG 5 -9.622 0.847 -2.508 35 HD3 ARG 5 HD1 ARG 5 -9.074 -0.329 -3.693 36 HE ARG 5 HE ARG 5 -8.833 2.612 -3.807 37 HH11 ARG 5 1HH1 ARG 5 -8.321 -0.438 -5.562 38 HH12 ARG 5 1HH2 ARG 5 -7.208 0.295 -6.695 39 HH21 ARG 5 2HH2 ARG 5 -7.418 3.506 -5.317 40 HH22 ARG 5 2HH1 ARG 5 -6.718 2.509 -6.568 41 H ARG 6 H ARG 6 -13.474 3.529 -0.959 42 HA ARG 6 HA ARG 6 -14.488 5.733 -2.409 43 HB2 ARG 6 HB2 ARG 6 -14.502 5.214 0.585 44 HB3 ARG 6 HB1 ARG 6 -15.594 6.290 -0.294 45 HG2 ARG 6 HG2 ARG 6 -15.416 3.297 -0.496 46 HG3 ARG 6 HG1 ARG 6 -16.690 4.217 0.300 47 HD2 ARG 6 HD2 ARG 6 -17.794 3.767 -1.640 48 HD3 ARG 6 HD1 ARG 6 -17.019 5.257 -2.135 49 HE ARG 6 HE ARG 6 -15.976 2.496 -2.709 50 HH11 ARG 6 2HH1 ARG 6 -16.525 5.821 -3.904 51 HH12 ARG 6 2HH2 ARG 6 -15.961 5.417 -5.510 52 HH21 ARG 6 1HH2 ARG 6 -15.297 2.075 -4.822 53 HH22 ARG 6 1HH1 ARG 6 -15.297 3.346 -6.020 54 H ASP 7 H ASP 7 -14.471 7.960 -1.406 55 HA ASP 7 HA ASP 7 -11.935 9.178 -1.429 56 HB2 ASP 7 HB2 ASP 7 -14.188 10.191 -1.959 57 HB3 ASP 7 HB1 ASP 7 -14.578 10.127 -0.240 58 H SER 8 H SER 8 -13.460 7.483 1.148 59 HA SER 8 HA SER 8 -12.982 9.118 3.324 60 HB2 SER 8 HB2 SER 8 -13.211 6.090 3.321 61 HB3 SER 8 HB1 SER 8 -13.686 7.208 4.620 62 HG SER 8 HG SER 8 -15.251 8.055 3.167 63 H GLY 9 H GLY 9 -10.425 7.442 1.678 64 HA2 GLY 9 HA2 GLY 9 -8.708 7.546 4.082 65 HA3 GLY 9 HA1 GLY 9 -8.972 6.008 3.288 66 H TYR 10 H TYR 10 -6.669 6.822 0.654 67 HA TYR 10 HA TYR 10 -7.077 4.975 2.806 68 HB2 TYR 10 HB2 TYR 10 -9.076 5.205 0.783 69 HB3 TYR 10 HB1 TYR 10 -8.132 3.825 0.324 70 HD1 TYR 10 HD1 TYR 10 -7.448 2.565 2.934 71 HD2 TYR 10 HD2 TYR 10 -11.048 4.521 1.642 72 HE1 TYR 10 HE1 TYR 10 -8.724 1.215 4.539 73 HE2 TYR 10 HE2 TYR 10 -12.347 3.117 3.169 74 HH TYR 10 HH TYR 10 -12.293 1.476 4.810 75 H GLU 11 H GLU 11 -5.699 3.327 2.693 76 HA GLU 11 HA GLU 11 -5.092 2.352 0.022 77 HB2 GLU 11 HB2 GLU 11 -2.926 3.194 1.019 78 HB3 GLU 11 HB1 GLU 11 -3.152 2.048 2.346 79 HG2 GLU 11 HG2 GLU 11 -3.438 0.257 0.446 80 HG3 GLU 11 HG1 GLU 11 -2.747 1.484 -0.620 81 H VAL 12 H VAL 12 -6.799 0.928 0.104 82 HA VAL 12 HA VAL 12 -7.938 -0.159 2.428 83 HB VAL 12 HB VAL 12 -8.139 -0.858 -0.521 84 HG11 VAL 12 HG11 VAL 12 -9.879 -1.900 1.750 85 HG12 VAL 12 HG12 VAL 12 -10.239 -2.058 0.013 86 HG13 VAL 12 HG13 VAL 12 -8.839 -2.873 0.682 87 HG21 VAL 12 HG21 VAL 12 -8.959 1.391 0.199 88 HG22 VAL 12 HG22 VAL 12 -10.255 0.332 -0.347 89 HG23 VAL 12 HG23 VAL 12 -9.985 0.610 1.400 90 H HIS 13 H HIS 13 -5.242 -1.293 0.488 91 HA HIS 13 HA HIS 13 -5.638 -4.001 0.773 92 HB2 HIS 13 HB2 HIS 13 -3.096 -2.418 0.267 93 HB3 HIS 13 HB1 HIS 13 -3.188 -4.160 0.130 94 HD1 HIS 13 HD1 HIS 13 -2.579 -2.222 -2.374 95 HD2 HIS 13 HD2 HIS 13 -6.270 -3.917 -1.348 96 HE1 HIS 13 HE1 HIS 13 -4.005 -2.176 -4.480 97 H HIS 14 H HIS 14 -4.590 -1.964 3.335 98 HA HIS 14 HA HIS 14 -3.582 -4.364 4.824 99 HB2 HIS 14 HB2 HIS 14 -2.990 -1.478 5.514 100 HB3 HIS 14 HB1 HIS 14 -2.283 -2.925 6.213 101 HD1 HIS 14 HD1 HIS 14 -1.111 -4.484 3.890 102 HD2 HIS 14 HD2 HIS 14 -1.229 -0.292 4.067 103 HE1 HIS 14 HE1 HIS 14 0.621 -3.640 2.219 104 H GLN 15 H GLN 15 -6.492 -2.980 4.470 105 HA GLN 15 HA GLN 15 -7.093 -3.003 7.376 106 HB2 GLN 15 HB2 GLN 15 -7.634 -0.847 5.324 107 HB3 GLN 15 HB1 GLN 15 -8.688 -1.073 6.729 108 HG2 GLN 15 HG2 GLN 15 -6.850 -0.800 8.275 109 HG3 GLN 15 HG1 GLN 15 -5.671 -0.722 6.953 110 HE21 GLN 15 HE21 GLN 15 -8.856 0.917 7.487 111 HE22 GLN 15 HE22 GLN 15 -8.222 2.530 7.247 112 H LYS 16 H LYS 16 -8.925 -2.602 4.269 113 HA LYS 16 HA LYS 16 -10.941 -4.457 5.476 114 HB2 LYS 16 HB2 LYS 16 -11.299 -2.064 3.642 115 HB3 LYS 16 HB1 LYS 16 -12.577 -3.146 4.196 116 HG2 LYS 16 HG2 LYS 16 -10.910 -1.327 5.970 117 HG3 LYS 16 HG1 LYS 16 -12.579 -1.078 5.455 118 HD2 LYS 16 HD2 LYS 16 -13.184 -3.252 6.625 119 HD3 LYS 16 HD1 LYS 16 -11.540 -3.247 7.324 120 HE2 LYS 16 HE2 LYS 16 -11.975 -0.966 8.228 121 HE3 LYS 16 HE1 LYS 16 -13.613 -1.040 7.564 122 HZ1 LYS 16 HZ1 LYS 16 -14.045 -2.901 8.970 123 HZ2 LYS 16 HZ2 LYS 16 -12.525 -2.842 9.601 124 HZ3 LYS 16 HZ3 LYS 16 -13.572 -1.602 9.867 125 HN1 NH2 17 H2 NH2 17 -11.601 -6.270 2.534 126 HN2 NH2 17 H1 NH2 17 -12.241 -5.738 4.073 127 H1 ACE 0 H1 ACE 0 12.154 6.193 -2.410 128 H2 ACE 0 H2 ACE 0 12.616 7.906 -2.329 129 H3 ACE 0 H3 ACE 0 11.551 7.348 -3.625 130 H ASP 1 H ASP 1 14.886 7.213 -2.355 131 HA ASP 1 HA ASP 1 16.003 7.277 -4.984 132 HB2 ASP 1 HB2 ASP 1 16.904 8.164 -2.674 133 HB3 ASP 1 HB1 ASP 1 17.589 6.540 -2.519 134 H ALA 2 H ALA 2 17.237 5.724 -6.048 135 HA ALA 2 HA ALA 2 16.042 3.350 -6.524 136 HB1 ALA 2 HB1 ALA 2 18.127 2.766 -7.751 137 HB2 ALA 2 HB2 ALA 2 17.599 4.439 -8.036 138 HB3 ALA 2 HB3 ALA 2 18.956 4.105 -6.939 139 H GLU 3 H GLU 3 18.934 3.732 -4.483 140 HA GLU 3 HA GLU 3 19.668 1.158 -3.958 141 HB2 GLU 3 HB2 GLU 3 20.665 2.076 -1.884 142 HB3 GLU 3 HB1 GLU 3 20.922 3.128 -3.268 143 HG2 GLU 3 HG2 GLU 3 18.724 4.361 -2.441 144 HG3 GLU 3 HG1 GLU 3 19.027 3.464 -0.945 145 H PHE 4 H PHE 4 16.916 2.836 -2.379 146 HA PHE 4 HA PHE 4 16.307 0.312 -0.917 147 HB2 PHE 4 HB2 PHE 4 15.372 1.567 0.800 148 HB3 PHE 4 HB1 PHE 4 16.952 2.257 0.482 149 HD1 PHE 4 HD1 PHE 4 13.313 2.761 0.265 150 HD2 PHE 4 HD2 PHE 4 17.154 4.493 -0.540 151 HE1 PHE 4 HE1 PHE 4 12.263 5.009 0.045 152 HE2 PHE 4 HE2 PHE 4 16.127 6.747 -0.669 153 HZ PHE 4 HZ PHE 4 13.688 7.001 -0.373 154 H ARG 5 H ARG 5 15.297 2.341 -3.459 155 HA ARG 5 HA ARG 5 12.525 1.483 -3.437 156 HB2 ARG 5 HB2 ARG 5 13.245 3.721 -4.224 157 HB3 ARG 5 HB1 ARG 5 14.169 2.958 -5.517 158 HG2 ARG 5 HG2 ARG 5 12.003 3.803 -6.301 159 HG3 ARG 5 HG1 ARG 5 12.159 2.059 -6.499 160 HD2 ARG 5 HD2 ARG 5 9.917 2.575 -5.743 161 HD3 ARG 5 HD1 ARG 5 10.756 1.665 -4.509 162 HE ARG 5 HE ARG 5 10.706 3.462 -3.091 163 HH11 ARG 5 2HH1 ARG 5 9.738 4.604 -6.317 164 HH12 ARG 5 2HH2 ARG 5 8.999 6.058 -5.690 165 HH21 ARG 5 1HH1 ARG 5 9.671 5.321 -2.333 166 HH22 ARG 5 1HH2 ARG 5 8.944 6.445 -3.455 167 H ARG 6 H ARG 6 13.697 -0.680 -3.024 168 HA ARG 6 HA ARG 6 14.996 -2.015 -5.223 169 HB2 ARG 6 HB2 ARG 6 14.262 -2.640 -2.361 170 HB3 ARG 6 HB1 ARG 6 15.100 -3.817 -3.371 171 HG2 ARG 6 HG2 ARG 6 16.116 -1.044 -2.622 172 HG3 ARG 6 HG1 ARG 6 16.539 -2.530 -1.793 173 HD2 ARG 6 HD2 ARG 6 18.376 -2.229 -3.133 174 HD3 ARG 6 HD1 ARG 6 17.414 -3.340 -4.098 175 HE ARG 6 HE ARG 6 17.194 -0.410 -4.557 176 HH11 ARG 6 2HH1 ARG 6 18.265 -3.569 -5.762 177 HH12 ARG 6 2HH2 ARG 6 18.518 -2.976 -7.386 178 HH21 ARG 6 1HH1 ARG 6 17.511 0.308 -6.687 179 HH22 ARG 6 1HH2 ARG 6 18.105 -0.803 -7.902 180 H ASP 7 H ASP 7 14.341 -4.170 -5.970 181 HA ASP 7 HA ASP 7 11.452 -4.435 -6.355 182 HB2 ASP 7 HB2 ASP 7 11.961 -5.989 -7.986 183 HB3 ASP 7 HB1 ASP 7 13.291 -4.835 -8.094 184 H SER 8 H SER 8 13.694 -5.501 -4.062 185 HA SER 8 HA SER 8 12.874 -8.131 -3.566 186 HB2 SER 8 HB2 SER 8 14.362 -6.196 -1.758 187 HB3 SER 8 HB1 SER 8 14.355 -7.965 -1.611 188 HG SER 8 HG SER 8 15.408 -8.131 -3.546 189 H GLY 9 H GLY 9 10.462 -6.507 -3.459 190 HA2 GLY 9 HA2 GLY 9 9.233 -7.640 -1.135 191 HA3 GLY 9 HA1 GLY 9 9.382 -5.895 -1.004 192 H TYR 10 H TYR 10 6.874 -5.369 -3.602 193 HA TYR 10 HA TYR 10 7.740 -4.500 -1.014 194 HB2 TYR 10 HB2 TYR 10 9.437 -4.068 -3.341 195 HB3 TYR 10 HB1 TYR 10 8.728 -2.562 -2.909 196 HD1 TYR 10 HD2 TYR 10 8.615 -2.562 0.047 197 HD2 TYR 10 HD1 TYR 10 11.593 -4.193 -2.596 198 HE1 TYR 10 HE2 TYR 10 10.338 -2.180 1.767 199 HE2 TYR 10 HE1 TYR 10 13.310 -3.858 -0.871 200 HH TYR 10 HH TYR 10 13.803 -2.980 1.168 201 H GLU 11 H GLU 11 6.934 -2.503 -0.455 202 HA GLU 11 HA GLU 11 5.414 -0.963 -2.412 203 HB2 GLU 11 HB2 GLU 11 3.887 -2.531 -1.041 204 HB3 GLU 11 HB1 GLU 11 4.329 -1.539 0.356 205 HG2 GLU 11 HG2 GLU 11 3.583 0.447 -1.260 206 HG3 GLU 11 HG1 GLU 11 2.732 -0.850 -2.120 207 H VAL 12 H VAL 12 7.772 -0.215 -2.072 208 HA VAL 12 HA VAL 12 8.852 0.794 0.220 209 HB VAL 12 HB VAL 12 9.341 1.658 -2.630 210 HG11 VAL 12 HG11 VAL 12 10.981 2.157 -0.100 211 HG12 VAL 12 HG12 VAL 12 11.653 2.305 -1.727 212 HG13 VAL 12 HG13 VAL 12 10.359 3.371 -1.236 213 HG21 VAL 12 HG21 VAL 12 10.803 -0.331 -0.848 214 HG22 VAL 12 HG22 VAL 12 9.728 -0.733 -2.204 215 HG23 VAL 12 HG23 VAL 12 11.242 0.090 -2.513 216 H HIS 13 H HIS 13 6.305 2.296 -1.677 217 HA HIS 13 HA HIS 13 6.877 4.974 -1.058 218 HB2 HIS 13 HB2 HIS 13 4.272 3.566 -1.741 219 HB3 HIS 13 HB1 HIS 13 4.416 5.323 -1.581 220 HD1 HIS 13 HD1 HIS 13 5.710 6.615 -3.516 221 HD2 HIS 13 HD2 HIS 13 5.674 2.428 -3.847 222 HE1 HIS 13 HE1 HIS 13 6.682 6.058 -5.806 223 H HIS 14 H HIS 14 5.744 2.506 1.097 224 HA HIS 14 HA HIS 14 6.189 4.560 3.078 225 HB2 HIS 14 HB2 HIS 14 4.381 4.120 4.551 226 HB3 HIS 14 HB1 HIS 14 3.748 4.606 2.989 227 HD1 HIS 14 HD1 HIS 14 3.822 1.611 5.345 228 HD2 HIS 14 HD2 HIS 14 2.314 2.794 1.610 229 HE1 HIS 14 HE1 HIS 14 2.041 -0.096 4.708 230 H GLN 15 H GLN 15 6.930 1.536 1.907 231 HA GLN 15 HA GLN 15 7.905 0.551 4.510 232 HB2 GLN 15 HB2 GLN 15 7.963 -0.694 1.736 233 HB3 GLN 15 HB1 GLN 15 8.629 -1.416 3.204 234 HG2 GLN 15 HG2 GLN 15 6.413 -1.258 4.288 235 HG3 GLN 15 HG1 GLN 15 5.693 -0.710 2.772 236 HE21 GLN 15 HE22 GLN 15 6.040 -3.379 4.671 237 HE22 GLN 15 HE21 GLN 15 5.965 -4.629 3.446 238 H LYS 16 H LYS 16 10.232 -0.241 4.463 239 HA LYS 16 HA LYS 16 11.827 2.107 3.993 240 HB2 LYS 16 HB2 LYS 16 12.509 -0.606 5.173 241 HB3 LYS 16 HB1 LYS 16 13.559 0.815 5.210 242 HG2 LYS 16 HG2 LYS 16 11.985 2.062 6.574 243 HG3 LYS 16 HG1 LYS 16 10.760 0.811 6.417 244 HD2 LYS 16 HD2 LYS 16 11.773 0.644 8.600 245 HD3 LYS 16 HD1 LYS 16 12.208 -0.787 7.644 246 HE2 LYS 16 HE2 LYS 16 14.378 0.327 7.056 247 HE3 LYS 16 HE1 LYS 16 13.924 1.692 8.088 248 HZ1 LYS 16 HZ1 LYS 16 13.896 0.223 9.941 249 HZ2 LYS 16 HZ2 LYS 16 14.233 -1.072 8.979 250 HZ3 LYS 16 HZ3 LYS 16 15.354 0.112 9.177 251 HN1 NH2 17 H2 NH2 17 10.989 0.178 1.576 252 HN2 NH2 17 H1 NH2 17 12.515 0.001 0.736 Start of MODEL 9 1 H1 ACE 0 H1 ACE 0 -9.782 -5.186 -0.569 2 H2 ACE 0 H2 ACE 0 -9.787 -5.528 1.166 3 H3 ACE 0 H3 ACE 0 -9.224 -6.769 0.016 4 H ASP 1 H ASP 1 -12.099 -4.627 0.401 5 HA ASP 1 HA ASP 1 -13.937 -6.525 -0.695 6 HB2 ASP 1 HB2 ASP 1 -13.288 -7.180 1.915 7 HB3 ASP 1 HB1 ASP 1 -14.662 -6.111 2.164 8 H ALA 2 H ALA 2 -16.206 -5.709 -0.557 9 HA ALA 2 HA ALA 2 -16.339 -3.153 -1.547 10 HB1 ALA 2 HB1 ALA 2 -18.541 -4.808 -0.235 11 HB2 ALA 2 HB2 ALA 2 -18.807 -3.386 -1.254 12 HB3 ALA 2 HB3 ALA 2 -18.069 -4.841 -1.945 13 H GLU 3 H GLU 3 -17.145 -4.153 1.791 14 HA GLU 3 HA GLU 3 -18.021 -1.645 2.772 15 HB2 GLU 3 HB2 GLU 3 -17.797 -2.690 4.947 16 HB3 GLU 3 HB1 GLU 3 -18.437 -3.868 3.798 17 HG2 GLU 3 HG2 GLU 3 -15.970 -4.636 3.480 18 HG3 GLU 3 HG1 GLU 3 -15.611 -3.658 4.906 19 H PHE 4 H PHE 4 -14.794 -2.734 2.064 20 HA PHE 4 HA PHE 4 -13.595 -0.536 3.649 21 HB2 PHE 4 HB2 PHE 4 -12.189 -2.725 2.121 22 HB3 PHE 4 HB1 PHE 4 -11.499 -1.639 3.322 23 HD1 PHE 4 HD2 PHE 4 -13.082 -1.726 5.662 24 HD2 PHE 4 HD1 PHE 4 -12.446 -4.879 2.824 25 HE1 PHE 4 HE2 PHE 4 -13.541 -3.406 7.438 26 HE2 PHE 4 HE1 PHE 4 -12.934 -6.566 4.573 27 HZ PHE 4 HZ PHE 4 -13.454 -5.825 6.887 28 H ARG 5 H ARG 5 -14.472 -1.368 0.354 29 HA ARG 5 HA ARG 5 -12.604 0.447 -0.891 30 HB2 ARG 5 HB2 ARG 5 -15.180 -0.783 -1.902 31 HB3 ARG 5 HB1 ARG 5 -14.035 0.128 -2.889 32 HG2 ARG 5 HG2 ARG 5 -13.774 -2.658 -1.840 33 HG3 ARG 5 HG1 ARG 5 -13.562 -2.040 -3.459 34 HD2 ARG 5 HD2 ARG 5 -11.662 -1.646 -1.116 35 HD3 ARG 5 HD1 ARG 5 -11.409 -2.698 -2.501 36 HE ARG 5 HE ARG 5 -11.823 0.201 -2.964 37 HH11 ARG 5 1HH1 ARG 5 -9.508 -2.506 -3.024 38 HH12 ARG 5 1HH2 ARG 5 -8.309 -1.569 -3.879 39 HH21 ARG 5 2HH2 ARG 5 -10.244 1.347 -4.048 40 HH22 ARG 5 2HH1 ARG 5 -8.713 0.593 -4.436 41 H ARG 6 H ARG 6 -13.863 1.662 1.280 42 HA ARG 6 HA ARG 6 -15.862 3.535 0.418 43 HB2 ARG 6 HB2 ARG 6 -14.209 3.442 2.958 44 HB3 ARG 6 HB1 ARG 6 -15.722 4.324 2.699 45 HG2 ARG 6 HG2 ARG 6 -15.342 1.322 2.773 46 HG3 ARG 6 HG1 ARG 6 -16.048 2.314 4.043 47 HD2 ARG 6 HD2 ARG 6 -17.918 1.400 3.070 48 HD3 ARG 6 HD1 ARG 6 -17.820 2.983 2.281 49 HE ARG 6 HE ARG 6 -16.833 0.421 1.075 50 HH11 ARG 6 2HH1 ARG 6 -18.779 3.396 0.705 51 HH12 ARG 6 2HH2 ARG 6 -19.121 3.061 -0.974 52 HH21 ARG 6 1HH2 ARG 6 -17.288 0.076 -1.087 53 HH22 ARG 6 1HH1 ARG 6 -18.279 1.205 -1.983 54 H ASP 7 H ASP 7 -15.532 5.804 0.894 55 HA ASP 7 HA ASP 7 -13.296 6.951 -0.516 56 HB2 ASP 7 HB2 ASP 7 -15.645 7.747 -0.663 57 HB3 ASP 7 HB1 ASP 7 -15.649 8.078 1.073 58 H SER 8 H SER 8 -14.264 6.596 2.907 59 HA SER 8 HA SER 8 -12.850 8.886 3.733 60 HB2 SER 8 HB2 SER 8 -13.979 6.689 5.474 61 HB3 SER 8 HB1 SER 8 -13.728 8.394 5.904 62 HG SER 8 HG SER 8 -15.303 8.909 4.309 63 H GLY 9 H GLY 9 -11.147 6.308 2.789 64 HA2 GLY 9 HA2 GLY 9 -9.131 6.604 4.966 65 HA3 GLY 9 HA1 GLY 9 -9.399 5.094 4.090 66 H TYR 10 H TYR 10 -7.485 6.304 1.298 67 HA TYR 10 HA TYR 10 -7.515 4.268 3.315 68 HB2 TYR 10 HB2 TYR 10 -9.715 4.495 1.463 69 HB3 TYR 10 HB1 TYR 10 -8.726 3.187 0.900 70 HD1 TYR 10 HD1 TYR 10 -7.748 1.819 3.285 71 HD2 TYR 10 HD2 TYR 10 -11.547 3.733 2.618 72 HE1 TYR 10 HE1 TYR 10 -8.774 0.279 4.898 73 HE2 TYR 10 HE2 TYR 10 -12.594 2.188 4.236 74 HH TYR 10 HH TYR 10 -12.294 0.356 5.593 75 H GLU 11 H GLU 11 -6.204 2.608 2.846 76 HA GLU 11 HA GLU 11 -5.479 2.125 0.096 77 HB2 GLU 11 HB2 GLU 11 -3.549 3.388 1.220 78 HB3 GLU 11 HB1 GLU 11 -3.348 1.966 2.257 79 HG2 GLU 11 HG2 GLU 11 -3.424 0.705 -0.111 80 HG3 GLU 11 HG1 GLU 11 -2.964 2.301 -0.733 81 H VAL 12 H VAL 12 -7.290 0.788 0.565 82 HA VAL 12 HA VAL 12 -7.804 -0.934 2.598 83 HB VAL 12 HB VAL 12 -8.423 -1.216 -0.374 84 HG11 VAL 12 HG11 VAL 12 -8.818 -3.391 0.584 85 HG12 VAL 12 HG12 VAL 12 -9.637 -2.693 1.998 86 HG13 VAL 12 HG13 VAL 12 -10.383 -2.613 0.389 87 HG21 VAL 12 HG21 VAL 12 -9.267 0.861 0.748 88 HG22 VAL 12 HG22 VAL 12 -10.555 -0.218 0.228 89 HG23 VAL 12 HG23 VAL 12 -10.065 -0.172 1.949 90 H HIS 13 H HIS 13 -5.636 -1.474 -0.152 91 HA HIS 13 HA HIS 13 -5.599 -4.234 -0.142 92 HB2 HIS 13 HB2 HIS 13 -3.505 -2.198 -0.973 93 HB3 HIS 13 HB1 HIS 13 -3.344 -3.920 -1.298 94 HD1 HIS 13 HD1 HIS 13 -4.316 -4.715 -3.518 95 HD2 HIS 13 HD2 HIS 13 -6.060 -1.176 -2.077 96 HE1 HIS 13 HE1 HIS 13 -5.972 -3.947 -5.289 97 H HIS 14 H HIS 14 -4.276 -2.279 2.374 98 HA HIS 14 HA HIS 14 -3.686 -4.777 3.661 99 HB2 HIS 14 HB2 HIS 14 -1.431 -4.417 4.351 100 HB3 HIS 14 HB1 HIS 14 -1.497 -4.283 2.611 101 HD1 HIS 14 HD1 HIS 14 -1.090 -1.952 5.659 102 HD2 HIS 14 HD2 HIS 14 -0.696 -2.091 1.490 103 HE1 HIS 14 HE1 HIS 14 0.102 0.198 4.965 104 H GLN 15 H GLN 15 -5.091 -1.771 3.844 105 HA GLN 15 HA GLN 15 -4.535 -1.340 6.678 106 HB2 GLN 15 HB2 GLN 15 -6.221 0.060 4.612 107 HB3 GLN 15 HB1 GLN 15 -6.364 0.419 6.336 108 HG2 GLN 15 HG2 GLN 15 -4.002 0.966 6.522 109 HG3 GLN 15 HG1 GLN 15 -3.709 0.519 4.837 110 HE21 GLN 15 HE21 GLN 15 -2.823 2.942 5.326 111 HE22 GLN 15 HE22 GLN 15 -3.924 4.183 4.765 112 H LYS 16 H LYS 16 -7.205 -2.741 4.731 113 HA LYS 16 HA LYS 16 -8.080 -4.187 7.115 114 HB2 LYS 16 HB2 LYS 16 -9.972 -2.264 5.688 115 HB3 LYS 16 HB1 LYS 16 -10.485 -3.591 6.731 116 HG2 LYS 16 HG2 LYS 16 -9.003 -2.508 8.563 117 HG3 LYS 16 HG1 LYS 16 -9.051 -1.059 7.528 118 HD2 LYS 16 HD2 LYS 16 -11.584 -1.234 7.581 119 HD3 LYS 16 HD1 LYS 16 -11.410 -2.589 8.707 120 HE2 LYS 16 HE2 LYS 16 -10.091 -1.065 10.224 121 HE3 LYS 16 HE1 LYS 16 -10.468 0.278 9.128 122 HZ1 LYS 16 HZ1 LYS 16 -12.028 0.167 10.917 123 HZ2 LYS 16 HZ2 LYS 16 -12.797 -0.206 9.508 124 HZ3 LYS 16 HZ3 LYS 16 -12.401 -1.399 10.566 125 HN1 NH2 17 H2 NH2 17 -8.698 -5.349 3.262 126 HN2 NH2 17 H1 NH2 17 -7.925 -3.823 3.637 127 H1 ACE 0 H1 ACE 0 17.214 4.717 -4.241 128 H2 ACE 0 H2 ACE 0 16.117 5.991 -3.675 129 H3 ACE 0 H3 ACE 0 17.708 5.783 -2.916 130 H ASP 1 H ASP 1 16.568 2.723 -1.132 131 HA ASP 1 HA ASP 1 18.615 3.361 -3.098 132 HB2 ASP 1 HB2 ASP 1 18.691 4.859 -0.873 133 HB3 ASP 1 HB1 ASP 1 19.531 3.442 -0.239 134 H ALA 2 H ALA 2 20.162 1.799 -3.281 135 HA ALA 2 HA ALA 2 19.463 -0.650 -3.748 136 HB1 ALA 2 HB1 ALA 2 21.826 -1.319 -3.626 137 HB2 ALA 2 HB2 ALA 2 21.647 0.314 -4.304 138 HB3 ALA 2 HB3 ALA 2 22.190 0.096 -2.628 139 H GLU 3 H GLU 3 21.014 0.053 -0.619 140 HA GLU 3 HA GLU 3 21.284 -2.455 0.386 141 HB2 GLU 3 HB2 GLU 3 21.521 -1.402 2.553 142 HB3 GLU 3 HB1 GLU 3 22.246 -0.393 1.298 143 HG2 GLU 3 HG2 GLU 3 19.818 0.746 1.287 144 HG3 GLU 3 HG1 GLU 3 19.739 0.049 2.915 145 H PHE 4 H PHE 4 18.324 -0.462 0.739 146 HA PHE 4 HA PHE 4 16.912 -2.826 1.840 147 HB2 PHE 4 HB2 PHE 4 15.252 -1.260 2.596 148 HB3 PHE 4 HB1 PHE 4 16.845 -0.829 3.197 149 HD1 PHE 4 HD2 PHE 4 14.267 0.029 0.626 150 HD2 PHE 4 HD1 PHE 4 17.825 1.267 2.684 151 HE1 PHE 4 HE2 PHE 4 13.888 2.378 -0.125 152 HE2 PHE 4 HE1 PHE 4 17.433 3.616 1.985 153 HZ PHE 4 HZ PHE 4 15.421 4.175 0.637 154 H ARG 5 H ARG 5 17.295 -1.013 -1.096 155 HA ARG 5 HA ARG 5 14.738 -1.782 -2.246 156 HB2 ARG 5 HB2 ARG 5 17.299 -0.565 -3.306 157 HB3 ARG 5 HB1 ARG 5 16.042 -1.079 -4.411 158 HG2 ARG 5 HG2 ARG 5 15.734 0.996 -2.219 159 HG3 ARG 5 HG1 ARG 5 15.831 1.271 -3.952 160 HD2 ARG 5 HD2 ARG 5 13.568 0.170 -2.303 161 HD3 ARG 5 HD1 ARG 5 13.548 1.479 -3.484 162 HE ARG 5 HE ARG 5 13.300 -1.411 -3.947 163 HH11 ARG 5 2HH1 ARG 5 13.781 1.721 -5.538 164 HH12 ARG 5 2HH2 ARG 5 13.241 1.121 -7.087 165 HH21 ARG 5 1HH1 ARG 5 12.646 -2.148 -5.961 166 HH22 ARG 5 1HH2 ARG 5 12.615 -1.065 -7.334 167 H ARG 6 H ARG 6 16.211 -3.860 -0.961 168 HA ARG 6 HA ARG 6 17.128 -5.960 -2.516 169 HB2 ARG 6 HB2 ARG 6 15.095 -5.946 -0.261 170 HB3 ARG 6 HB1 ARG 6 16.137 -7.301 -0.710 171 HG2 ARG 6 HG2 ARG 6 16.997 -4.645 0.515 172 HG3 ARG 6 HG1 ARG 6 16.823 -6.165 1.359 173 HD2 ARG 6 HD2 ARG 6 19.119 -5.958 1.024 174 HD3 ARG 6 HD1 ARG 6 18.606 -7.121 -0.196 175 HE ARG 6 HE ARG 6 19.019 -4.221 -0.786 176 HH11 ARG 6 2HH1 ARG 6 19.818 -7.609 -1.566 177 HH12 ARG 6 2HH2 ARG 6 20.891 -7.142 -2.867 178 HH21 ARG 6 1HH1 ARG 6 20.421 -3.705 -2.453 179 HH22 ARG 6 1HH2 ARG 6 21.227 -4.964 -3.362 180 H ASP 7 H ASP 7 16.055 -7.366 -3.955 181 HA ASP 7 HA ASP 7 14.031 -6.266 -5.469 182 HB2 ASP 7 HB2 ASP 7 13.983 -8.365 -6.680 183 HB3 ASP 7 HB1 ASP 7 15.639 -7.939 -6.249 184 H SER 8 H SER 8 13.643 -8.642 -2.862 185 HA SER 8 HA SER 8 10.859 -9.116 -3.462 186 HB2 SER 8 HB2 SER 8 12.670 -10.011 -1.203 187 HB3 SER 8 HB1 SER 8 10.992 -10.537 -1.393 188 HG SER 8 HG SER 8 12.943 -10.821 -3.428 189 H GLY 9 H GLY 9 9.122 -8.247 -2.567 190 HA2 GLY 9 HA2 GLY 9 8.556 -7.632 0.001 191 HA3 GLY 9 HA1 GLY 9 9.143 -6.109 -0.635 192 H TYR 10 H TYR 10 6.136 -5.754 -2.671 193 HA TYR 10 HA TYR 10 7.364 -4.491 -0.475 194 HB2 TYR 10 HB2 TYR 10 9.059 -4.900 -2.738 195 HB3 TYR 10 HB1 TYR 10 8.539 -3.248 -2.833 196 HD1 TYR 10 HD1 TYR 10 8.365 -2.561 0.147 197 HD2 TYR 10 HD2 TYR 10 11.296 -4.706 -2.163 198 HE1 TYR 10 HE1 TYR 10 10.074 -1.944 1.788 199 HE2 TYR 10 HE2 TYR 10 13.034 -4.048 -0.552 200 HH TYR 10 HH TYR 10 13.496 -2.914 1.426 201 H GLU 11 H GLU 11 6.670 -2.440 -0.244 202 HA GLU 11 HA GLU 11 5.378 -0.975 -2.425 203 HB2 GLU 11 HB2 GLU 11 3.613 -2.143 -1.025 204 HB3 GLU 11 HB1 GLU 11 4.235 -1.269 0.377 205 HG2 GLU 11 HG2 GLU 11 3.835 0.867 -1.140 206 HG3 GLU 11 HG1 GLU 11 2.833 -0.202 -2.103 207 H VAL 12 H VAL 12 7.790 -0.524 -2.082 208 HA VAL 12 HA VAL 12 9.213 0.193 0.041 209 HB VAL 12 HB VAL 12 9.338 1.235 -2.800 210 HG11 VAL 12 HG11 VAL 12 10.622 2.832 -1.447 211 HG12 VAL 12 HG12 VAL 12 11.476 1.492 -0.643 212 HG13 VAL 12 HG13 VAL 12 11.711 1.813 -2.370 213 HG21 VAL 12 HG21 VAL 12 11.074 -0.824 -1.371 214 HG22 VAL 12 HG22 VAL 12 9.697 -1.231 -2.412 215 HG23 VAL 12 HG23 VAL 12 11.090 -0.407 -3.099 216 H HIS 13 H HIS 13 7.141 2.516 -1.762 217 HA HIS 13 HA HIS 13 8.359 4.763 -0.519 218 HB2 HIS 13 HB2 HIS 13 5.777 4.548 -2.100 219 HB3 HIS 13 HB1 HIS 13 6.571 6.060 -1.646 220 HD1 HIS 13 HD1 HIS 13 6.151 5.079 -4.697 221 HD2 HIS 13 HD2 HIS 13 9.635 4.791 -2.380 222 HE1 HIS 13 HE1 HIS 13 8.098 4.900 -6.325 223 H HIS 14 H HIS 14 6.201 2.596 0.921 224 HA HIS 14 HA HIS 14 6.711 4.257 3.132 225 HB2 HIS 14 HB2 HIS 14 4.740 4.757 4.129 226 HB3 HIS 14 HB1 HIS 14 4.450 5.168 2.460 227 HD1 HIS 14 HD1 HIS 14 2.610 3.795 5.117 228 HD2 HIS 14 HD2 HIS 14 3.271 2.682 1.128 229 HE1 HIS 14 HE1 HIS 14 0.621 2.361 4.430 230 H GLN 15 H GLN 15 7.470 1.680 2.046 231 HA GLN 15 HA GLN 15 7.308 0.162 4.582 232 HB2 GLN 15 HB2 GLN 15 7.454 -0.859 1.723 233 HB3 GLN 15 HB1 GLN 15 7.938 -1.827 3.094 234 HG2 GLN 15 HG2 GLN 15 5.676 -1.570 4.109 235 HG3 GLN 15 HG1 GLN 15 5.140 -0.749 2.636 236 HE21 GLN 15 HE22 GLN 15 3.868 -3.129 3.410 237 HE22 GLN 15 HE21 GLN 15 4.308 -4.394 2.282 238 H LYS 16 H LYS 16 9.435 -1.395 4.451 239 HA LYS 16 HA LYS 16 11.837 -0.087 3.498 240 HB2 LYS 16 HB2 LYS 16 12.676 0.467 5.778 241 HB3 LYS 16 HB1 LYS 16 11.333 1.467 5.256 242 HG2 LYS 16 HG2 LYS 16 9.780 0.050 6.654 243 HG3 LYS 16 HG1 LYS 16 11.195 -0.864 7.225 244 HD2 LYS 16 HD2 LYS 16 12.177 1.228 8.116 245 HD3 LYS 16 HD1 LYS 16 10.786 2.139 7.474 246 HE2 LYS 16 HE2 LYS 16 9.282 0.731 8.905 247 HE3 LYS 16 HE1 LYS 16 10.734 0.039 9.666 248 HZ1 LYS 16 HZ1 LYS 16 11.356 2.245 10.326 249 HZ2 LYS 16 HZ2 LYS 16 10.058 2.895 9.559 250 HZ3 LYS 16 HZ3 LYS 16 9.833 1.932 10.870 251 HN1 NH2 17 H2 NH2 17 13.824 -1.176 4.638 252 HN2 NH2 17 H1 NH2 17 13.664 -2.906 4.841 Start of MODEL 10 1 H1 ACE 0 H1 ACE 0 -17.405 -6.603 -0.706 2 H2 ACE 0 H2 ACE 0 -16.241 -7.591 0.190 3 H3 ACE 0 H3 ACE 0 -17.916 -7.454 0.764 4 H ASP 1 H ASP 1 -15.219 -5.294 -0.173 5 HA ASP 1 HA ASP 1 -15.050 -4.153 2.509 6 HB2 ASP 1 HB2 ASP 1 -13.350 -4.116 -0.024 7 HB3 ASP 1 HB1 ASP 1 -12.962 -3.113 1.365 8 H ALA 2 H ALA 2 -16.805 -3.261 -0.083 9 HA ALA 2 HA ALA 2 -16.632 -0.832 -0.999 10 HB1 ALA 2 HB1 ALA 2 -19.097 -1.910 0.415 11 HB2 ALA 2 HB2 ALA 2 -19.091 -0.662 -0.838 12 HB3 ALA 2 HB3 ALA 2 -18.576 -2.323 -1.231 13 H GLU 3 H GLU 3 -17.822 -1.216 2.376 14 HA GLU 3 HA GLU 3 -18.348 1.512 2.851 15 HB2 GLU 3 HB2 GLU 3 -18.577 0.841 5.145 16 HB3 GLU 3 HB1 GLU 3 -19.232 -0.417 4.094 17 HG2 GLU 3 HG2 GLU 3 -16.804 -1.468 4.310 18 HG3 GLU 3 HG1 GLU 3 -16.693 -0.414 5.737 19 H PHE 4 H PHE 4 -15.266 -0.132 2.837 20 HA PHE 4 HA PHE 4 -13.922 2.215 4.051 21 HB2 PHE 4 HB2 PHE 4 -12.852 -0.529 3.333 22 HB3 PHE 4 HB1 PHE 4 -11.964 0.755 4.156 23 HD1 PHE 4 HD2 PHE 4 -13.132 1.757 6.300 24 HD2 PHE 4 HD1 PHE 4 -14.012 -2.108 4.643 25 HE1 PHE 4 HE2 PHE 4 -14.007 1.025 8.504 26 HE2 PHE 4 HE1 PHE 4 -14.924 -2.831 6.839 27 HZ PHE 4 HZ PHE 4 -14.919 -1.281 8.771 28 H ARG 5 H ARG 5 -14.693 0.970 0.949 29 HA ARG 5 HA ARG 5 -12.376 1.905 -0.475 30 HB2 ARG 5 HB2 ARG 5 -15.178 1.286 -1.442 31 HB3 ARG 5 HB1 ARG 5 -13.764 1.506 -2.464 32 HG2 ARG 5 HG2 ARG 5 -14.243 -0.721 -0.465 33 HG3 ARG 5 HG1 ARG 5 -14.202 -0.841 -2.206 34 HD2 ARG 5 HD2 ARG 5 -11.864 -0.312 -0.348 35 HD3 ARG 5 HD1 ARG 5 -12.160 -1.773 -1.285 36 HE ARG 5 HE ARG 5 -10.877 0.638 -2.146 37 HH11 ARG 5 1HH1 ARG 5 -12.984 -1.895 -3.449 38 HH12 ARG 5 1HH2 ARG 5 -12.481 -1.602 -5.099 39 HH21 ARG 5 2HH2 ARG 5 -10.162 0.880 -4.263 40 HH22 ARG 5 2HH1 ARG 5 -10.888 -0.057 -5.550 41 H ARG 6 H ARG 6 -13.633 3.867 1.387 42 HA ARG 6 HA ARG 6 -14.948 5.886 -0.141 43 HB2 ARG 6 HB2 ARG 6 -13.717 5.987 2.633 44 HB3 ARG 6 HB1 ARG 6 -14.928 7.101 1.996 45 HG2 ARG 6 HG2 ARG 6 -15.303 4.158 2.621 46 HG3 ARG 6 HG1 ARG 6 -15.893 5.525 3.566 47 HD2 ARG 6 HD2 ARG 6 -17.814 4.996 2.462 48 HD3 ARG 6 HD1 ARG 6 -17.124 6.162 1.330 49 HE ARG 6 HE ARG 6 -16.899 3.185 1.066 50 HH11 ARG 6 2HH2 ARG 6 -17.518 6.327 -0.521 51 HH12 ARG 6 2HH1 ARG 6 -17.961 5.561 -2.028 52 HH21 ARG 6 1HH2 ARG 6 -17.462 2.291 -0.904 53 HH22 ARG 6 1HH1 ARG 6 -17.953 3.306 -2.238 54 H ASP 7 H ASP 7 -14.144 8.194 -0.027 55 HA ASP 7 HA ASP 7 -11.504 8.621 -1.010 56 HB2 ASP 7 HB2 ASP 7 -13.512 10.017 -1.455 57 HB3 ASP 7 HB1 ASP 7 -13.544 10.510 0.246 58 H SER 8 H SER 8 -12.731 8.232 2.205 59 HA SER 8 HA SER 8 -11.537 10.051 3.770 60 HB2 SER 8 HB2 SER 8 -11.952 7.144 4.524 61 HB3 SER 8 HB1 SER 8 -12.070 8.564 5.585 62 HG SER 8 HG SER 8 -14.099 7.770 4.881 63 H GLY 9 H GLY 9 -9.772 7.229 2.456 64 HA2 GLY 9 HA2 GLY 9 -7.477 7.802 4.300 65 HA3 GLY 9 HA1 GLY 9 -7.995 6.186 3.816 66 H TYR 10 H TYR 10 -6.474 6.443 0.589 67 HA TYR 10 HA TYR 10 -6.453 4.864 3.002 68 HB2 TYR 10 HB2 TYR 10 -8.897 5.224 1.506 69 HB3 TYR 10 HB1 TYR 10 -8.278 3.660 1.078 70 HD1 TYR 10 HD1 TYR 10 -7.109 2.620 3.609 71 HD2 TYR 10 HD2 TYR 10 -10.683 4.919 2.899 72 HE1 TYR 10 HE1 TYR 10 -8.127 1.626 5.600 73 HE2 TYR 10 HE2 TYR 10 -11.724 3.910 4.901 74 HH TYR 10 HH TYR 10 -9.990 1.520 6.943 75 H GLU 11 H GLU 11 -5.639 2.822 2.649 76 HA GLU 11 HA GLU 11 -5.447 1.795 -0.081 77 HB2 GLU 11 HB2 GLU 11 -3.235 2.809 0.604 78 HB3 GLU 11 HB1 GLU 11 -3.188 1.627 1.918 79 HG2 GLU 11 HG2 GLU 11 -3.528 -0.139 -0.018 80 HG3 GLU 11 HG1 GLU 11 -3.069 1.200 -1.090 81 H VAL 12 H VAL 12 -7.390 0.776 0.714 82 HA VAL 12 HA VAL 12 -7.858 -0.169 3.237 83 HB VAL 12 HB VAL 12 -9.141 -0.885 0.585 84 HG11 VAL 12 HG11 VAL 12 -11.136 -1.609 1.931 85 HG12 VAL 12 HG12 VAL 12 -9.775 -2.710 2.104 86 HG13 VAL 12 HG13 VAL 12 -10.136 -1.547 3.400 87 HG21 VAL 12 HG21 VAL 12 -9.983 0.934 2.872 88 HG22 VAL 12 HG22 VAL 12 -9.290 1.475 1.327 89 HG23 VAL 12 HG23 VAL 12 -10.856 0.662 1.347 90 H HIS 13 H HIS 13 -6.262 -1.939 0.595 91 HA HIS 13 HA HIS 13 -6.779 -4.468 1.663 92 HB2 HIS 13 HB2 HIS 13 -6.253 -4.035 -0.684 93 HB3 HIS 13 HB1 HIS 13 -4.593 -3.649 -0.248 94 HD1 HIS 13 HD1 HIS 13 -3.022 -5.710 -0.558 95 HD2 HIS 13 HD2 HIS 13 -7.024 -6.702 0.222 96 HE1 HIS 13 HE1 HIS 13 -3.175 -8.253 -0.671 97 H HIS 14 H HIS 14 -4.591 -2.155 3.013 98 HA HIS 14 HA HIS 14 -3.080 -4.297 4.423 99 HB2 HIS 14 HB2 HIS 14 -3.122 -1.290 4.717 100 HB3 HIS 14 HB1 HIS 14 -2.193 -2.375 5.755 101 HD1 HIS 14 HD1 HIS 14 -0.711 -4.261 3.842 102 HD2 HIS 14 HD2 HIS 14 -1.482 -0.203 3.093 103 HE1 HIS 14 HE1 HIS 14 1.017 -3.495 2.122 104 H GLN 15 H GLN 15 -5.927 -2.210 4.914 105 HA GLN 15 HA GLN 15 -6.108 -2.908 7.730 106 HB2 GLN 15 HB2 GLN 15 -7.799 -1.314 5.777 107 HB3 GLN 15 HB1 GLN 15 -8.401 -1.727 7.376 108 HG2 GLN 15 HG2 GLN 15 -5.816 -0.206 6.827 109 HG3 GLN 15 HG1 GLN 15 -7.337 0.520 7.328 110 HE21 GLN 15 HE21 GLN 15 -8.167 0.085 9.512 111 HE22 GLN 15 HE22 GLN 15 -7.067 -0.432 10.771 112 H LYS 16 H LYS 16 -7.428 -4.128 4.689 113 HA LYS 16 HA LYS 16 -8.637 -6.393 6.185 114 HB2 LYS 16 HB2 LYS 16 -9.983 -4.610 4.106 115 HB3 LYS 16 HB1 LYS 16 -10.546 -6.217 4.526 116 HG2 LYS 16 HG2 LYS 16 -10.574 -5.391 7.002 117 HG3 LYS 16 HG1 LYS 16 -10.351 -3.779 6.320 118 HD2 LYS 16 HD2 LYS 16 -12.623 -3.874 6.627 119 HD3 LYS 16 HD1 LYS 16 -12.495 -4.284 4.925 120 HE2 LYS 16 HE2 LYS 16 -12.791 -6.251 7.259 121 HE3 LYS 16 HE1 LYS 16 -14.112 -5.680 6.241 122 HZ1 LYS 16 HZ1 LYS 16 -12.987 -6.667 4.360 123 HZ2 LYS 16 HZ2 LYS 16 -11.863 -7.309 5.363 124 HZ3 LYS 16 HZ3 LYS 16 -13.440 -7.766 5.492 125 HN1 NH2 17 H2 NH2 17 -7.788 -8.609 3.590 126 HN2 NH2 17 H1 NH2 17 -8.656 -8.364 5.088 127 H1 ACE 0 H1 ACE 0 10.557 5.456 -3.268 128 H2 ACE 0 H2 ACE 0 11.584 5.575 -1.824 129 H3 ACE 0 H3 ACE 0 11.238 7.032 -2.777 130 H ASP 1 H ASP 1 13.862 5.933 -2.107 131 HA ASP 1 HA ASP 1 15.179 6.374 -4.545 132 HB2 ASP 1 HB2 ASP 1 15.856 6.704 -2.062 133 HB3 ASP 1 HB1 ASP 1 16.401 5.026 -2.139 134 H ALA 2 H ALA 2 16.566 4.998 -5.762 135 HA ALA 2 HA ALA 2 15.284 2.746 -6.768 136 HB1 ALA 2 HB1 ALA 2 18.195 3.602 -7.042 137 HB2 ALA 2 HB2 ALA 2 17.352 2.448 -8.090 138 HB3 ALA 2 HB3 ALA 2 16.830 4.141 -8.042 139 H GLU 3 H GLU 3 18.019 2.903 -4.490 140 HA GLU 3 HA GLU 3 18.589 0.167 -4.192 141 HB2 GLU 3 HB2 GLU 3 19.682 0.921 -2.110 142 HB3 GLU 3 HB1 GLU 3 20.031 1.950 -3.493 143 HG2 GLU 3 HG2 GLU 3 18.160 3.512 -2.645 144 HG3 GLU 3 HG1 GLU 3 18.171 2.548 -1.162 145 H PHE 4 H PHE 4 15.775 1.869 -3.052 146 HA PHE 4 HA PHE 4 15.078 -0.458 -1.329 147 HB2 PHE 4 HB2 PHE 4 13.619 2.181 -1.621 148 HB3 PHE 4 HB1 PHE 4 13.312 0.912 -0.430 149 HD1 PHE 4 HD1 PHE 4 15.671 0.165 0.807 150 HD2 PHE 4 HD2 PHE 4 14.708 4.032 -0.791 151 HE1 PHE 4 HE1 PHE 4 17.378 1.200 2.293 152 HE2 PHE 4 HE2 PHE 4 16.411 5.083 0.697 153 HZ PHE 4 HZ PHE 4 17.744 3.660 2.248 154 H ARG 5 H ARG 5 14.331 1.136 -4.380 155 HA ARG 5 HA ARG 5 11.891 -0.346 -4.851 156 HB2 ARG 5 HB2 ARG 5 13.734 1.182 -6.717 157 HB3 ARG 5 HB1 ARG 5 12.180 0.512 -7.186 158 HG2 ARG 5 HG2 ARG 5 12.683 2.800 -5.288 159 HG3 ARG 5 HG1 ARG 5 11.868 2.844 -6.841 160 HD2 ARG 5 HD2 ARG 5 10.850 1.488 -4.326 161 HD3 ARG 5 HD1 ARG 5 10.304 3.034 -4.934 162 HE ARG 5 HE ARG 5 9.816 0.338 -6.089 163 HH11 ARG 5 2HH1 ARG 5 9.060 3.801 -6.322 164 HH12 ARG 5 2HH2 ARG 5 7.482 3.502 -7.011 165 HH21 ARG 5 1HH1 ARG 5 7.758 0.017 -6.930 166 HH22 ARG 5 1HH2 ARG 5 6.754 1.390 -7.334 167 H ARG 6 H ARG 6 13.611 -2.116 -3.909 168 HA ARG 6 HA ARG 6 14.902 -3.719 -5.959 169 HB2 ARG 6 HB2 ARG 6 14.557 -4.035 -2.948 170 HB3 ARG 6 HB1 ARG 6 15.591 -5.042 -3.959 171 HG2 ARG 6 HG2 ARG 6 15.935 -2.082 -3.452 172 HG3 ARG 6 HG1 ARG 6 16.844 -3.381 -2.680 173 HD2 ARG 6 HD2 ARG 6 18.342 -2.701 -4.275 174 HD3 ARG 6 HD1 ARG 6 17.538 -4.025 -5.122 175 HE ARG 6 HE ARG 6 16.622 -1.204 -5.437 176 HH11 ARG 6 2HH1 ARG 6 18.198 -3.967 -7.049 177 HH12 ARG 6 2HH2 ARG 6 17.998 -3.251 -8.632 178 HH21 ARG 6 1HH1 ARG 6 16.350 -0.397 -7.515 179 HH22 ARG 6 1HH2 ARG 6 16.990 -1.274 -8.885 180 H ASP 7 H ASP 7 14.435 -6.036 -6.031 181 HA ASP 7 HA ASP 7 11.646 -6.598 -6.277 182 HB2 ASP 7 HB2 ASP 7 13.485 -7.498 -7.730 183 HB3 ASP 7 HB1 ASP 7 14.031 -8.489 -6.366 184 H SER 8 H SER 8 13.958 -7.145 -3.646 185 HA SER 8 HA SER 8 12.861 -9.232 -2.254 186 HB2 SER 8 HB2 SER 8 14.172 -6.663 -1.289 187 HB3 SER 8 HB1 SER 8 13.885 -8.068 -0.249 188 HG SER 8 HG SER 8 15.173 -9.308 -1.557 189 H GLY 9 H GLY 9 11.187 -6.216 -2.697 190 HA2 GLY 9 HA2 GLY 9 9.211 -7.025 -0.626 191 HA3 GLY 9 HA1 GLY 9 9.718 -5.348 -0.825 192 H TYR 10 H TYR 10 7.646 -4.938 -3.712 193 HA TYR 10 HA TYR 10 7.944 -4.168 -0.928 194 HB2 TYR 10 HB2 TYR 10 9.985 -3.642 -2.857 195 HB3 TYR 10 HB1 TYR 10 9.096 -2.164 -2.726 196 HD1 TYR 10 HD1 TYR 10 8.414 -2.024 0.210 197 HD2 TYR 10 HD2 TYR 10 11.972 -3.402 -1.789 198 HE1 TYR 10 HE1 TYR 10 9.731 -1.372 2.157 199 HE2 TYR 10 HE2 TYR 10 13.327 -2.682 0.146 200 HH TYR 10 HH TYR 10 13.290 -1.673 2.250 201 H GLU 11 H GLU 11 6.958 -2.143 -0.501 202 HA GLU 11 HA GLU 11 5.726 -0.642 -2.685 203 HB2 GLU 11 HB2 GLU 11 4.034 -2.195 -1.647 204 HB3 GLU 11 HB1 GLU 11 4.357 -1.396 -0.105 205 HG2 GLU 11 HG2 GLU 11 3.751 0.787 -1.594 206 HG3 GLU 11 HG1 GLU 11 2.886 -0.425 -2.545 207 H VAL 12 H VAL 12 7.942 0.173 -2.063 208 HA VAL 12 HA VAL 12 9.010 0.968 0.271 209 HB VAL 12 HB VAL 12 9.297 2.107 -2.518 210 HG11 VAL 12 HG11 VAL 12 11.060 2.730 -0.104 211 HG12 VAL 12 HG12 VAL 12 11.461 3.089 -1.800 212 HG13 VAL 12 HG13 VAL 12 10.101 3.903 -1.041 213 HG21 VAL 12 HG21 VAL 12 10.041 -0.207 -2.190 214 HG22 VAL 12 HG22 VAL 12 11.421 0.870 -2.375 215 HG23 VAL 12 HG23 VAL 12 10.993 0.272 -0.761 216 H HIS 13 H HIS 13 6.624 2.924 -1.587 217 HA HIS 13 HA HIS 13 7.449 5.314 -0.411 218 HB2 HIS 13 HB2 HIS 13 5.836 6.347 -1.572 219 HB3 HIS 13 HB1 HIS 13 5.948 4.873 -2.510 220 HD1 HIS 13 HD1 HIS 13 3.671 6.673 -0.001 221 HD2 HIS 13 HD2 HIS 13 3.697 3.304 -2.506 222 HE1 HIS 13 HE1 HIS 13 1.283 5.795 -0.050 223 H HIS 14 H HIS 14 5.658 2.814 1.138 224 HA HIS 14 HA HIS 14 5.786 4.492 3.477 225 HB2 HIS 14 HB2 HIS 14 3.605 4.630 4.155 226 HB3 HIS 14 HB1 HIS 14 3.444 4.921 2.429 227 HD1 HIS 14 HD1 HIS 14 2.323 2.608 5.135 228 HD2 HIS 14 HD2 HIS 14 2.594 2.662 0.956 229 HE1 HIS 14 HE1 HIS 14 0.841 0.713 4.307 230 H GLN 15 H GLN 15 5.931 1.369 2.071 231 HA GLN 15 HA GLN 15 5.904 0.056 4.706 232 HB2 GLN 15 HB2 GLN 15 6.421 -1.115 1.970 233 HB3 GLN 15 HB1 GLN 15 6.217 -1.986 3.486 234 HG2 GLN 15 HG2 GLN 15 4.013 -0.366 2.172 235 HG3 GLN 15 HG1 GLN 15 4.237 -2.105 2.032 236 HE21 GLN 15 HE22 GLN 15 3.270 -3.420 3.544 237 HE22 GLN 15 HE21 GLN 15 2.550 -2.851 5.032 238 H LYS 16 H LYS 16 7.751 -1.308 5.273 239 HA LYS 16 HA LYS 16 10.339 0.021 4.663 240 HB2 LYS 16 HB2 LYS 16 9.026 -0.492 7.363 241 HB3 LYS 16 HB1 LYS 16 10.682 0.083 7.132 242 HG2 LYS 16 HG2 LYS 16 9.707 2.025 5.791 243 HG3 LYS 16 HG1 LYS 16 8.125 1.548 6.413 244 HD2 LYS 16 HD2 LYS 16 10.568 2.300 8.063 245 HD3 LYS 16 HD1 LYS 16 9.210 3.362 7.736 246 HE2 LYS 16 HE2 LYS 16 8.922 0.712 9.224 247 HE3 LYS 16 HE1 LYS 16 9.240 2.264 10.015 248 HZ1 LYS 16 HZ1 LYS 16 6.890 1.619 8.415 249 HZ2 LYS 16 HZ2 LYS 16 6.954 1.887 10.036 250 HZ3 LYS 16 HZ3 LYS 16 7.245 3.115 8.985 251 HN1 NH2 17 H2 NH2 17 12.090 -1.222 6.290 252 HN2 NH2 17 H1 NH2 17 12.142 -2.932 5.920 Start of MODEL 11 1 H1 ACE 0 H1 ACE 0 -10.580 -5.187 -2.235 2 H2 ACE 0 H2 ACE 0 -10.570 -3.572 -2.974 3 H3 ACE 0 H3 ACE 0 -10.563 -3.740 -1.202 4 H ASP 1 H ASP 1 -12.473 -2.152 -1.712 5 HA ASP 1 HA ASP 1 -14.935 -3.324 -2.693 6 HB2 ASP 1 HB2 ASP 1 -14.571 -4.111 -0.180 7 HB3 ASP 1 HB1 ASP 1 -15.025 -2.445 0.192 8 H ALA 2 H ALA 2 -16.536 -1.737 -3.003 9 HA ALA 2 HA ALA 2 -15.741 0.895 -3.476 10 HB1 ALA 2 HB1 ALA 2 -18.208 1.336 -3.658 11 HB2 ALA 2 HB2 ALA 2 -17.713 -0.116 -4.548 12 HB3 ALA 2 HB3 ALA 2 -18.518 -0.272 -2.973 13 H GLU 3 H GLU 3 -17.441 -0.534 -0.657 14 HA GLU 3 HA GLU 3 -17.870 1.961 0.635 15 HB2 GLU 3 HB2 GLU 3 -18.695 0.697 2.455 16 HB3 GLU 3 HB1 GLU 3 -19.187 -0.151 0.992 17 HG2 GLU 3 HG2 GLU 3 -17.393 -1.771 1.258 18 HG3 GLU 3 HG1 GLU 3 -16.721 -0.915 2.637 19 H PHE 4 H PHE 4 -14.964 0.202 0.354 20 HA PHE 4 HA PHE 4 -13.804 1.712 2.648 21 HB2 PHE 4 HB2 PHE 4 -12.590 -0.522 1.007 22 HB3 PHE 4 HB1 PHE 4 -11.914 0.217 2.462 23 HD1 PHE 4 HD2 PHE 4 -14.170 0.324 4.344 24 HD2 PHE 4 HD1 PHE 4 -13.113 -2.734 1.502 25 HE1 PHE 4 HE2 PHE 4 -15.435 -1.344 5.663 26 HE2 PHE 4 HE1 PHE 4 -14.416 -4.393 2.801 27 HZ PHE 4 HZ PHE 4 -15.573 -3.707 4.899 28 H ARG 5 H ARG 5 -13.913 1.493 -0.848 29 HA ARG 5 HA ARG 5 -11.756 3.415 -1.254 30 HB2 ARG 5 HB2 ARG 5 -13.859 2.125 -3.016 31 HB3 ARG 5 HB1 ARG 5 -12.808 3.402 -3.609 32 HG2 ARG 5 HG2 ARG 5 -11.893 0.694 -2.576 33 HG3 ARG 5 HG1 ARG 5 -11.932 1.249 -4.246 34 HD2 ARG 5 HD2 ARG 5 -10.103 2.198 -2.017 35 HD3 ARG 5 HD1 ARG 5 -9.673 1.371 -3.513 36 HE ARG 5 HE ARG 5 -10.948 4.051 -3.614 37 HH11 ARG 5 1HH1 ARG 5 -7.989 2.133 -4.131 38 HH12 ARG 5 1HH2 ARG 5 -7.227 3.401 -5.058 39 HH21 ARG 5 2HH1 ARG 5 -9.915 5.630 -4.821 40 HH22 ARG 5 2HH2 ARG 5 -8.305 5.357 -5.449 41 H ARG 6 H ARG 6 -13.414 4.278 0.724 42 HA ARG 6 HA ARG 6 -15.056 6.514 -0.185 43 HB2 ARG 6 HB2 ARG 6 -14.066 5.563 2.536 44 HB3 ARG 6 HB1 ARG 6 -15.192 6.886 2.308 45 HG2 ARG 6 HG2 ARG 6 -15.661 4.000 1.603 46 HG3 ARG 6 HG1 ARG 6 -16.338 4.861 2.996 47 HD2 ARG 6 HD2 ARG 6 -18.145 5.017 1.650 48 HD3 ARG 6 HD1 ARG 6 -17.280 6.439 1.040 49 HE ARG 6 HE ARG 6 -16.788 3.803 -0.230 50 HH11 ARG 6 2HH1 ARG 6 -18.491 6.923 -0.551 51 HH12 ARG 6 2HH2 ARG 6 -18.703 6.728 -2.274 52 HH21 ARG 6 1HH2 ARG 6 -17.049 3.658 -2.450 53 HH22 ARG 6 1HH1 ARG 6 -17.916 4.898 -3.323 54 H ASP 7 H ASP 7 -14.447 8.681 1.030 55 HA ASP 7 HA ASP 7 -11.718 9.502 0.510 56 HB2 ASP 7 HB2 ASP 7 -13.936 10.761 2.175 57 HB3 ASP 7 HB1 ASP 7 -12.416 11.552 1.737 58 H SER 8 H SER 8 -13.150 7.743 3.020 59 HA SER 8 HA SER 8 -12.287 8.804 5.348 60 HB2 SER 8 HB2 SER 8 -12.747 5.879 4.649 61 HB3 SER 8 HB1 SER 8 -12.818 6.580 6.278 62 HG SER 8 HG SER 8 -14.877 6.419 5.312 63 H GLY 9 H GLY 9 -9.973 7.410 3.154 64 HA2 GLY 9 HA2 GLY 9 -7.970 7.360 5.295 65 HA3 GLY 9 HA1 GLY 9 -8.244 5.859 4.428 66 H TYR 10 H TYR 10 -6.399 7.108 1.568 67 HA TYR 10 HA TYR 10 -6.598 4.928 3.451 68 HB2 TYR 10 HB2 TYR 10 -8.693 5.504 1.511 69 HB3 TYR 10 HB1 TYR 10 -7.840 4.081 1.014 70 HD1 TYR 10 HD1 TYR 10 -7.184 2.590 3.406 71 HD2 TYR 10 HD2 TYR 10 -10.667 4.979 2.563 72 HE1 TYR 10 HE1 TYR 10 -8.508 1.197 4.946 73 HE2 TYR 10 HE2 TYR 10 -12.009 3.543 4.058 74 HH TYR 10 HH TYR 10 -10.572 0.746 5.813 75 H GLU 11 H GLU 11 -5.466 3.202 2.898 76 HA GLU 11 HA GLU 11 -4.832 2.792 0.079 77 HB2 GLU 11 HB2 GLU 11 -2.666 3.329 1.245 78 HB3 GLU 11 HB1 GLU 11 -2.976 2.007 2.370 79 HG2 GLU 11 HG2 GLU 11 -3.226 0.551 0.200 80 HG3 GLU 11 HG1 GLU 11 -2.404 1.888 -0.605 81 H VAL 12 H VAL 12 -6.869 1.715 0.100 82 HA VAL 12 HA VAL 12 -7.844 -0.048 2.033 83 HB VAL 12 HB VAL 12 -8.479 0.308 -0.912 84 HG11 VAL 12 HG11 VAL 12 -9.342 -1.930 -0.353 85 HG12 VAL 12 HG12 VAL 12 -10.107 -1.294 1.118 86 HG13 VAL 12 HG13 VAL 12 -10.670 -0.790 -0.483 87 HG21 VAL 12 HG21 VAL 12 -10.453 1.450 0.008 88 HG22 VAL 12 HG22 VAL 12 -9.860 1.166 1.664 89 HG23 VAL 12 HG23 VAL 12 -8.967 2.222 0.542 90 H HIS 13 H HIS 13 -5.295 -0.670 -0.229 91 HA HIS 13 HA HIS 13 -5.625 -3.467 -0.453 92 HB2 HIS 13 HB2 HIS 13 -4.119 -2.544 -1.943 93 HB3 HIS 13 HB1 HIS 13 -3.389 -1.490 -0.742 94 HD1 HIS 13 HD1 HIS 13 -1.178 -2.185 0.237 95 HD2 HIS 13 HD2 HIS 13 -3.207 -5.281 -1.725 96 HE1 HIS 13 HE1 HIS 13 0.464 -4.100 0.057 97 H HIS 14 H HIS 14 -4.815 -1.569 2.387 98 HA HIS 14 HA HIS 14 -3.919 -4.009 3.829 99 HB2 HIS 14 HB2 HIS 14 -4.219 -1.107 4.663 100 HB3 HIS 14 HB1 HIS 14 -3.815 -2.419 5.782 101 HD1 HIS 14 HD1 HIS 14 -1.536 -3.902 4.915 102 HD2 HIS 14 HD2 HIS 14 -2.264 -0.093 3.323 103 HE1 HIS 14 HE1 HIS 14 0.613 -3.181 3.758 104 H GLN 15 H GLN 15 -6.853 -2.023 3.351 105 HA GLN 15 HA GLN 15 -8.233 -3.086 5.599 106 HB2 GLN 15 HB2 GLN 15 -8.864 -0.991 4.574 107 HB3 GLN 15 HB1 GLN 15 -9.099 -1.775 3.029 108 HG2 GLN 15 HG2 GLN 15 -11.209 -1.260 4.036 109 HG3 GLN 15 HG1 GLN 15 -11.035 -3.004 3.866 110 HE21 GLN 15 HE21 GLN 15 -12.968 -2.663 5.472 111 HE22 GLN 15 HE22 GLN 15 -12.535 -2.628 7.170 112 H LYS 16 H LYS 16 -8.177 -3.883 2.121 113 HA LYS 16 HA LYS 16 -9.027 -6.649 2.537 114 HB2 LYS 16 HB2 LYS 16 -11.157 -5.384 2.682 115 HB3 LYS 16 HB1 LYS 16 -10.783 -4.564 1.160 116 HG2 LYS 16 HG2 LYS 16 -10.805 -6.726 -0.016 117 HG3 LYS 16 HG1 LYS 16 -11.171 -7.568 1.512 118 HD2 LYS 16 HD2 LYS 16 -13.340 -6.432 1.605 119 HD3 LYS 16 HD1 LYS 16 -12.877 -5.411 0.240 120 HE2 LYS 16 HE2 LYS 16 -12.577 -7.563 -1.113 121 HE3 LYS 16 HE1 LYS 16 -13.362 -8.415 0.229 122 HZ1 LYS 16 HZ1 LYS 16 -14.926 -7.807 -1.459 123 HZ2 LYS 16 HZ2 LYS 16 -15.255 -6.958 -0.091 124 HZ3 LYS 16 HZ3 LYS 16 -14.504 -6.218 -1.354 125 HN1 NH2 17 H2 NH2 17 -7.666 -7.296 -0.667 126 HN2 NH2 17 H1 NH2 17 -8.441 -7.934 0.765 127 H1 ACE 0 H1 ACE 0 8.110 4.955 -6.691 128 H2 ACE 0 H2 ACE 0 8.063 6.581 -7.408 129 H3 ACE 0 H3 ACE 0 6.643 5.531 -7.536 130 H ASP 1 H ASP 1 10.099 5.723 -8.403 131 HA ASP 1 HA ASP 1 9.412 4.850 -11.123 132 HB2 ASP 1 HB2 ASP 1 10.605 7.058 -10.388 133 HB3 ASP 1 HB1 ASP 1 12.049 6.032 -10.248 134 H ALA 2 H ALA 2 10.798 3.486 -12.307 135 HA ALA 2 HA ALA 2 10.704 0.999 -11.505 136 HB1 ALA 2 HB1 ALA 2 12.410 0.460 -13.265 137 HB2 ALA 2 HB2 ALA 2 11.131 1.577 -13.791 138 HB3 ALA 2 HB3 ALA 2 12.756 2.186 -13.398 139 H GLU 3 H GLU 3 13.904 2.629 -11.377 140 HA GLU 3 HA GLU 3 15.388 0.502 -10.567 141 HB2 GLU 3 HB2 GLU 3 17.076 2.105 -9.860 142 HB3 GLU 3 HB1 GLU 3 16.296 2.600 -11.359 143 HG2 GLU 3 HG2 GLU 3 14.741 4.071 -9.862 144 HG3 GLU 3 HG1 GLU 3 15.901 3.741 -8.563 145 H PHE 4 H PHE 4 13.559 2.631 -8.358 146 HA PHE 4 HA PHE 4 14.470 1.015 -6.041 147 HB2 PHE 4 HB2 PHE 4 13.977 2.888 -4.702 148 HB3 PHE 4 HB1 PHE 4 14.934 3.458 -6.059 149 HD1 PHE 4 HD1 PHE 4 11.546 3.354 -4.559 150 HD2 PHE 4 HD2 PHE 4 13.965 4.970 -7.711 151 HE1 PHE 4 HE1 PHE 4 9.855 5.144 -4.926 152 HE2 PHE 4 HE2 PHE 4 12.295 6.802 -8.049 153 HZ PHE 4 HZ PHE 4 10.276 6.907 -6.620 154 H ARG 5 H ARG 5 11.755 1.501 -8.099 155 HA ARG 5 HA ARG 5 9.759 0.655 -6.176 156 HB2 ARG 5 HB2 ARG 5 9.212 2.220 -7.963 157 HB3 ARG 5 HB1 ARG 5 9.687 1.047 -9.188 158 HG2 ARG 5 HG2 ARG 5 7.221 1.206 -8.863 159 HG3 ARG 5 HG1 ARG 5 7.863 -0.410 -8.620 160 HD2 ARG 5 HD2 ARG 5 6.212 0.005 -6.905 161 HD3 ARG 5 HD1 ARG 5 7.781 -0.087 -6.144 162 HE ARG 5 HE ARG 5 7.696 2.182 -5.629 163 HH11 ARG 5 2HH2 ARG 5 4.969 1.376 -7.777 164 HH12 ARG 5 2HH1 ARG 5 4.104 2.840 -7.381 165 HH21 ARG 5 1HH1 ARG 5 6.487 4.024 -5.119 166 HH22 ARG 5 1HH2 ARG 5 4.940 4.306 -5.882 167 H ARG 6 H ARG 6 11.363 -1.051 -5.578 168 HA ARG 6 HA ARG 6 11.733 -3.267 -7.430 169 HB2 ARG 6 HB2 ARG 6 12.942 -2.449 -4.770 170 HB3 ARG 6 HB1 ARG 6 13.382 -3.949 -5.595 171 HG2 ARG 6 HG2 ARG 6 13.747 -1.135 -6.678 172 HG3 ARG 6 HG1 ARG 6 15.002 -2.131 -5.968 173 HD2 ARG 6 HD2 ARG 6 15.428 -2.461 -8.192 174 HD3 ARG 6 HD1 ARG 6 14.436 -3.860 -7.828 175 HE ARG 6 HE ARG 6 13.468 -1.344 -9.133 176 HH11 ARG 6 2HH1 ARG 6 13.298 -4.907 -8.971 177 HH12 ARG 6 2HH2 ARG 6 12.186 -4.998 -10.317 178 HH21 ARG 6 1HH1 ARG 6 12.034 -1.541 -10.839 179 HH22 ARG 6 1HH2 ARG 6 11.484 -3.113 -11.371 180 H ASP 7 H ASP 7 11.365 -5.367 -6.957 181 HA ASP 7 HA ASP 7 9.089 -5.998 -5.220 182 HB2 ASP 7 HB2 ASP 7 10.850 -7.637 -7.100 183 HB3 ASP 7 HB1 ASP 7 9.468 -8.282 -6.208 184 H SER 8 H SER 8 12.526 -5.901 -4.950 185 HA SER 8 HA SER 8 13.170 -8.176 -3.592 186 HB2 SER 8 HB2 SER 8 14.320 -5.372 -3.328 187 HB3 SER 8 HB1 SER 8 15.117 -6.846 -2.744 188 HG SER 8 HG SER 8 15.872 -6.463 -4.780 189 H GLY 9 H GLY 9 11.052 -5.819 -2.326 190 HA2 GLY 9 HA2 GLY 9 11.290 -6.866 0.447 191 HA3 GLY 9 HA1 GLY 9 10.669 -5.258 0.022 192 H TYR 10 H TYR 10 7.496 -6.600 -1.129 193 HA TYR 10 HA TYR 10 8.649 -4.386 0.238 194 HB2 TYR 10 HB2 TYR 10 9.359 -4.843 -2.537 195 HB3 TYR 10 HB1 TYR 10 8.241 -3.525 -2.504 196 HD1 TYR 10 HD2 TYR 10 8.871 -2.100 -0.004 197 HD2 TYR 10 HD1 TYR 10 11.511 -3.966 -2.840 198 HE1 TYR 10 HE2 TYR 10 10.679 -0.617 0.733 199 HE2 TYR 10 HE1 TYR 10 13.328 -2.479 -2.120 200 HH TYR 10 HH TYR 10 12.915 -0.105 0.522 201 H GLU 11 H GLU 11 7.245 -2.554 0.191 202 HA GLU 11 HA GLU 11 5.138 -2.485 -1.749 203 HB2 GLU 11 HB2 GLU 11 4.113 -3.516 0.388 204 HB3 GLU 11 HB1 GLU 11 4.365 -1.933 1.124 205 HG2 GLU 11 HG2 GLU 11 3.197 -1.248 -1.307 206 HG3 GLU 11 HG1 GLU 11 2.450 -2.815 -1.006 207 H VAL 12 H VAL 12 6.757 -1.022 -2.499 208 HA VAL 12 HA VAL 12 8.297 0.682 -1.091 209 HB VAL 12 HB VAL 12 7.444 0.672 -3.969 210 HG11 VAL 12 HG11 VAL 12 9.704 2.318 -2.746 211 HG12 VAL 12 HG12 VAL 12 9.525 1.986 -4.481 212 HG13 VAL 12 HG13 VAL 12 8.299 2.923 -3.656 213 HG21 VAL 12 HG21 VAL 12 8.701 -1.289 -3.122 214 HG22 VAL 12 HG22 VAL 12 9.634 -0.388 -4.305 215 HG23 VAL 12 HG23 VAL 12 10.007 -0.205 -2.582 216 H HIS 13 H HIS 13 4.951 1.429 -1.872 217 HA HIS 13 HA HIS 13 5.218 4.244 -1.759 218 HB2 HIS 13 HB2 HIS 13 2.869 2.386 -1.272 219 HB3 HIS 13 HB1 HIS 13 2.725 4.123 -1.063 220 HD1 HIS 13 HD1 HIS 13 1.604 2.029 -3.545 221 HD2 HIS 13 HD2 HIS 13 4.112 5.393 -3.496 222 HE1 HIS 13 HE1 HIS 13 1.487 3.052 -5.869 223 H HIS 14 H HIS 14 5.643 1.960 0.793 224 HA HIS 14 HA HIS 14 4.932 3.902 2.898 225 HB2 HIS 14 HB2 HIS 14 6.001 1.067 2.991 226 HB3 HIS 14 HB1 HIS 14 5.834 2.079 4.422 227 HD1 HIS 14 HD1 HIS 14 3.350 2.574 5.307 228 HD2 HIS 14 HD2 HIS 14 3.702 0.372 1.781 229 HE1 HIS 14 HE1 HIS 14 1.010 1.707 4.775 230 H GLN 15 H GLN 15 7.726 3.509 0.897 231 HA GLN 15 HA GLN 15 9.339 4.762 3.034 232 HB2 GLN 15 HB2 GLN 15 11.317 4.210 1.848 233 HB3 GLN 15 HB1 GLN 15 10.378 2.791 2.245 234 HG2 GLN 15 HG2 GLN 15 9.655 2.541 -0.071 235 HG3 GLN 15 HG1 GLN 15 10.480 4.051 -0.507 236 HE21 GLN 15 HE22 GLN 15 11.902 3.014 -2.017 237 HE22 GLN 15 HE21 GLN 15 13.179 1.944 -1.481 238 H LYS 16 H LYS 16 10.701 6.447 2.509 239 HA LYS 16 HA LYS 16 11.320 8.436 1.788 240 HB2 LYS 16 HB2 LYS 16 10.917 7.414 -0.616 241 HB3 LYS 16 HB1 LYS 16 9.501 8.466 -0.620 242 HG2 LYS 16 HG2 LYS 16 11.092 9.931 -1.496 243 HG3 LYS 16 HG1 LYS 16 11.228 10.315 0.213 244 HD2 LYS 16 HD2 LYS 16 13.459 10.074 -0.586 245 HD3 LYS 16 HD1 LYS 16 13.124 8.568 0.301 246 HE2 LYS 16 HE2 LYS 16 12.500 7.476 -1.861 247 HE3 LYS 16 HE1 LYS 16 12.885 8.969 -2.713 248 HZ1 LYS 16 HZ1 LYS 16 15.135 8.756 -1.927 249 HZ2 LYS 16 HZ2 LYS 16 14.761 7.353 -1.154 250 HZ3 LYS 16 HZ3 LYS 16 14.682 7.432 -2.798 251 HN1 NH2 17 H2 NH2 17 7.755 7.990 1.193 252 HN2 NH2 17 H1 NH2 17 7.302 9.439 2.068 Start of MODEL 12 1 H1 ACE 0 H1 ACE 0 -9.913 -6.066 -2.024 2 H2 ACE 0 H2 ACE 0 -9.509 -4.342 -2.217 3 H3 ACE 0 H3 ACE 0 -10.095 -4.956 -0.651 4 H ASP 1 H ASP 1 -12.256 -5.715 -0.494 5 HA ASP 1 HA ASP 1 -14.124 -5.888 -2.556 6 HB2 ASP 1 HB2 ASP 1 -13.913 -6.858 -0.150 7 HB3 ASP 1 HB1 ASP 1 -14.842 -5.450 0.352 8 H ALA 2 H ALA 2 -16.196 -4.763 -2.743 9 HA ALA 2 HA ALA 2 -16.117 -2.132 -3.490 10 HB1 ALA 2 HB1 ALA 2 -18.463 -3.779 -2.447 11 HB2 ALA 2 HB2 ALA 2 -18.606 -2.276 -3.371 12 HB3 ALA 2 HB3 ALA 2 -17.873 -3.705 -4.120 13 H GLU 3 H GLU 3 -17.317 -3.331 -0.304 14 HA GLU 3 HA GLU 3 -18.021 -0.833 0.805 15 HB2 GLU 3 HB2 GLU 3 -18.080 -2.057 2.910 16 HB3 GLU 3 HB1 GLU 3 -18.751 -3.062 1.622 17 HG2 GLU 3 HG2 GLU 3 -16.488 -4.180 1.393 18 HG3 GLU 3 HG1 GLU 3 -15.932 -3.244 2.785 19 H PHE 4 H PHE 4 -14.846 -2.065 0.275 20 HA PHE 4 HA PHE 4 -13.658 -0.072 2.142 21 HB2 PHE 4 HB2 PHE 4 -12.318 -2.403 0.740 22 HB3 PHE 4 HB1 PHE 4 -11.632 -1.382 1.999 23 HD1 PHE 4 HD1 PHE 4 -13.659 -1.232 4.076 24 HD2 PHE 4 HD2 PHE 4 -12.670 -4.536 1.529 25 HE1 PHE 4 HE1 PHE 4 -14.451 -2.794 5.821 26 HE2 PHE 4 HE2 PHE 4 -13.471 -6.116 3.273 27 HZ PHE 4 HZ PHE 4 -14.345 -5.242 5.432 28 H ARG 5 H ARG 5 -14.200 -0.844 -1.220 29 HA ARG 5 HA ARG 5 -12.325 1.188 -2.155 30 HB2 ARG 5 HB2 ARG 5 -14.556 -0.380 -3.486 31 HB3 ARG 5 HB1 ARG 5 -13.563 0.803 -4.325 32 HG2 ARG 5 HG2 ARG 5 -12.853 -1.939 -3.382 33 HG3 ARG 5 HG1 ARG 5 -12.586 -1.195 -4.944 34 HD2 ARG 5 HD2 ARG 5 -11.007 -0.824 -2.383 35 HD3 ARG 5 HD1 ARG 5 -10.430 -1.472 -3.912 36 HE ARG 5 HE ARG 5 -11.386 1.216 -4.225 37 HH11 ARG 5 1HH1 ARG 5 -8.537 -0.570 -3.097 38 HH12 ARG 5 1HH2 ARG 5 -7.583 0.882 -2.914 39 HH21 ARG 5 2HH2 ARG 5 -10.138 3.060 -3.917 40 HH22 ARG 5 2HH1 ARG 5 -8.476 2.930 -3.389 41 H ARG 6 H ARG 6 -13.669 2.170 -0.102 42 HA ARG 6 HA ARG 6 -15.725 4.041 -1.001 43 HB2 ARG 6 HB2 ARG 6 -14.195 3.848 1.621 44 HB3 ARG 6 HB1 ARG 6 -15.652 4.794 1.333 45 HG2 ARG 6 HG2 ARG 6 -15.425 1.773 1.292 46 HG3 ARG 6 HG1 ARG 6 -16.079 2.742 2.602 47 HD2 ARG 6 HD2 ARG 6 -18.010 2.039 1.613 48 HD3 ARG 6 HD1 ARG 6 -17.778 3.616 0.842 49 HE ARG 6 HE ARG 6 -16.750 1.146 -0.477 50 HH11 ARG 6 2HH1 ARG 6 -19.244 3.675 -0.472 51 HH12 ARG 6 2HH2 ARG 6 -19.751 3.315 -2.106 52 HH21 ARG 6 1HH2 ARG 6 -17.457 0.732 -2.593 53 HH22 ARG 6 1HH1 ARG 6 -18.760 1.666 -3.286 54 H ASP 7 H ASP 7 -15.320 6.324 -0.790 55 HA ASP 7 HA ASP 7 -12.696 7.353 -1.457 56 HB2 ASP 7 HB2 ASP 7 -14.874 8.335 -2.173 57 HB3 ASP 7 HB1 ASP 7 -15.266 8.682 -0.482 58 H SER 8 H SER 8 -14.332 6.487 1.484 59 HA SER 8 HA SER 8 -13.385 8.560 3.130 60 HB2 SER 8 HB2 SER 8 -14.677 5.899 3.850 61 HB3 SER 8 HB1 SER 8 -14.591 7.334 4.891 62 HG SER 8 HG SER 8 -15.827 8.448 3.355 63 H GLY 9 H GLY 9 -11.047 6.822 2.002 64 HA2 GLY 9 HA2 GLY 9 -9.659 6.592 4.597 65 HA3 GLY 9 HA1 GLY 9 -9.688 5.191 3.541 66 H TYR 10 H TYR 10 -7.113 6.637 1.480 67 HA TYR 10 HA TYR 10 -7.546 4.456 3.288 68 HB2 TYR 10 HB2 TYR 10 -9.212 4.740 0.915 69 HB3 TYR 10 HB1 TYR 10 -8.073 3.466 0.615 70 HD1 TYR 10 HD1 TYR 10 -7.706 2.029 3.076 71 HD2 TYR 10 HD2 TYR 10 -11.260 3.904 1.527 72 HE1 TYR 10 HE1 TYR 10 -9.065 0.438 4.349 73 HE2 TYR 10 HE2 TYR 10 -12.650 2.298 2.800 74 HH TYR 10 HH TYR 10 -11.200 -0.310 4.781 75 H GLU 11 H GLU 11 -6.009 2.915 3.088 76 HA GLU 11 HA GLU 11 -5.140 2.475 0.373 77 HB2 GLU 11 HB2 GLU 11 -3.147 3.410 1.710 78 HB3 GLU 11 HB1 GLU 11 -3.212 1.892 2.610 79 HG2 GLU 11 HG2 GLU 11 -3.224 0.795 0.202 80 HG3 GLU 11 HG1 GLU 11 -2.650 2.376 -0.341 81 H VAL 12 H VAL 12 -6.685 0.945 0.130 82 HA VAL 12 HA VAL 12 -7.729 -0.796 2.069 83 HB VAL 12 HB VAL 12 -7.787 -0.832 -0.952 84 HG11 VAL 12 HG11 VAL 12 -9.885 -2.211 -0.724 85 HG12 VAL 12 HG12 VAL 12 -8.416 -3.083 -0.301 86 HG13 VAL 12 HG13 VAL 12 -9.479 -2.465 0.986 87 HG21 VAL 12 HG21 VAL 12 -10.013 0.129 -0.669 88 HG22 VAL 12 HG22 VAL 12 -9.818 0.082 1.103 89 HG23 VAL 12 HG23 VAL 12 -8.813 1.155 0.105 90 H HIS 13 H HIS 13 -4.825 -1.027 0.182 91 HA HIS 13 HA HIS 13 -4.504 -3.827 0.161 92 HB2 HIS 13 HB2 HIS 13 -3.144 -2.552 -1.263 93 HB3 HIS 13 HB1 HIS 13 -2.749 -1.385 -0.017 94 HD1 HIS 13 HD1 HIS 13 -0.595 -1.821 1.412 95 HD2 HIS 13 HD2 HIS 13 -1.658 -4.849 -1.273 96 HE1 HIS 13 HE1 HIS 13 1.402 -3.404 1.275 97 H HIS 14 H HIS 14 -4.185 -1.448 2.792 98 HA HIS 14 HA HIS 14 -3.112 -3.548 4.582 99 HB2 HIS 14 HB2 HIS 14 -3.529 -0.587 5.017 100 HB3 HIS 14 HB1 HIS 14 -2.905 -1.715 6.231 101 HD1 HIS 14 HD1 HIS 14 -0.604 -3.176 5.116 102 HD2 HIS 14 HD2 HIS 14 -1.774 0.540 3.576 103 HE1 HIS 14 HE1 HIS 14 1.347 -2.327 3.692 104 H GLN 15 H GLN 15 -6.235 -2.211 3.688 105 HA GLN 15 HA GLN 15 -7.664 -3.150 5.981 106 HB2 GLN 15 HB2 GLN 15 -8.553 -1.774 3.997 107 HB3 GLN 15 HB1 GLN 15 -8.525 -3.286 3.096 108 HG2 GLN 15 HG2 GLN 15 -10.715 -3.056 3.857 109 HG3 GLN 15 HG1 GLN 15 -9.984 -4.337 4.808 110 HE21 GLN 15 HE21 GLN 15 -10.899 -4.232 6.847 111 HE22 GLN 15 HE22 GLN 15 -11.107 -2.756 7.765 112 H LYS 16 H LYS 16 -6.293 -4.588 3.055 113 HA LYS 16 HA LYS 16 -7.045 -7.348 3.677 114 HB2 LYS 16 HB2 LYS 16 -5.350 -6.006 1.538 115 HB3 LYS 16 HB1 LYS 16 -5.606 -7.752 1.630 116 HG2 LYS 16 HG2 LYS 16 -8.015 -7.476 1.342 117 HG3 LYS 16 HG1 LYS 16 -7.861 -5.716 1.380 118 HD2 LYS 16 HD2 LYS 16 -8.057 -6.449 -0.918 119 HD3 LYS 16 HD1 LYS 16 -6.480 -5.726 -0.621 120 HE2 LYS 16 HE2 LYS 16 -6.307 -7.673 -2.084 121 HE3 LYS 16 HE1 LYS 16 -5.459 -7.965 -0.555 122 HZ1 LYS 16 HZ1 LYS 16 -7.327 -9.222 0.182 123 HZ2 LYS 16 HZ2 LYS 16 -8.150 -8.926 -1.207 124 HZ3 LYS 16 HZ3 LYS 16 -6.775 -9.835 -1.243 125 HN1 NH2 17 H2 NH2 17 -3.399 -6.485 5.235 126 HN2 NH2 17 H1 NH2 17 -4.561 -5.247 4.818 127 H1 ACE 0 H1 ACE 0 19.005 6.984 -9.585 128 H2 ACE 0 H2 ACE 0 18.467 5.328 -9.938 129 H3 ACE 0 H3 ACE 0 17.301 6.542 -9.376 130 H ASP 1 H ASP 1 16.956 4.630 -7.804 131 HA ASP 1 HA ASP 1 18.605 4.982 -5.360 132 HB2 ASP 1 HB2 ASP 1 15.810 3.913 -5.896 133 HB3 ASP 1 HB1 ASP 1 16.657 3.690 -4.360 134 H ALA 2 H ALA 2 20.014 3.498 -4.834 135 HA ALA 2 HA ALA 2 20.085 0.938 -6.283 136 HB1 ALA 2 HB1 ALA 2 22.076 2.331 -6.329 137 HB2 ALA 2 HB2 ALA 2 22.155 2.362 -4.563 138 HB3 ALA 2 HB3 ALA 2 22.393 0.835 -5.437 139 H GLU 3 H GLU 3 21.399 1.343 -3.053 140 HA GLU 3 HA GLU 3 21.301 -1.221 -2.588 141 HB2 GLU 3 HB2 GLU 3 21.845 -0.824 -0.305 142 HB3 GLU 3 HB1 GLU 3 22.493 0.501 -1.259 143 HG2 GLU 3 HG2 GLU 3 20.385 1.819 -0.605 144 HG3 GLU 3 HG1 GLU 3 20.043 0.518 0.548 145 H PHE 4 H PHE 4 18.591 0.844 -1.424 146 HA PHE 4 HA PHE 4 17.361 -1.483 -0.162 147 HB2 PHE 4 HB2 PHE 4 15.924 0.061 0.895 148 HB3 PHE 4 HB1 PHE 4 17.528 0.782 0.927 149 HD1 PHE 4 HD2 PHE 4 18.074 2.592 -0.773 150 HD2 PHE 4 HD1 PHE 4 14.121 0.968 -0.413 151 HE1 PHE 4 HE2 PHE 4 17.165 4.567 -1.972 152 HE2 PHE 4 HE1 PHE 4 13.213 2.888 -1.711 153 HZ PHE 4 HZ PHE 4 14.723 4.721 -2.440 154 H ARG 5 H ARG 5 16.958 0.386 -3.143 155 HA ARG 5 HA ARG 5 14.169 -0.316 -3.444 156 HB2 ARG 5 HB2 ARG 5 15.074 1.864 -4.034 157 HB3 ARG 5 HB1 ARG 5 16.148 1.140 -5.222 158 HG2 ARG 5 HG2 ARG 5 14.065 2.290 -6.081 159 HG3 ARG 5 HG1 ARG 5 14.378 0.676 -6.702 160 HD2 ARG 5 HD2 ARG 5 12.559 1.008 -4.304 161 HD3 ARG 5 HD1 ARG 5 11.947 1.432 -5.894 162 HE ARG 5 HE ARG 5 12.510 -1.246 -4.886 163 HH11 ARG 5 2HH1 ARG 5 11.981 0.682 -7.832 164 HH12 ARG 5 2HH2 ARG 5 11.543 -0.716 -8.786 165 HH21 ARG 5 1HH1 ARG 5 11.936 -3.024 -6.179 166 HH22 ARG 5 1HH2 ARG 5 11.502 -2.784 -7.856 167 H ARG 6 H ARG 6 15.027 -2.562 -3.054 168 HA ARG 6 HA ARG 6 16.170 -4.052 -5.232 169 HB2 ARG 6 HB2 ARG 6 15.107 -4.754 -2.480 170 HB3 ARG 6 HB1 ARG 6 15.946 -5.897 -3.541 171 HG2 ARG 6 HG2 ARG 6 17.105 -3.398 -2.260 172 HG3 ARG 6 HG1 ARG 6 17.412 -5.062 -1.795 173 HD2 ARG 6 HD2 ARG 6 19.317 -4.552 -2.944 174 HD3 ARG 6 HD1 ARG 6 18.379 -5.393 -4.170 175 HE ARG 6 HE ARG 6 18.613 -2.404 -3.917 176 HH11 ARG 6 2HH1 ARG 6 18.542 -5.257 -6.074 177 HH12 ARG 6 2HH2 ARG 6 18.639 -4.264 -7.510 178 HH21 ARG 6 1HH2 ARG 6 18.691 -1.221 -5.824 179 HH22 ARG 6 1HH1 ARG 6 18.715 -2.032 -7.371 180 H ASP 7 H ASP 7 15.181 -6.003 -5.996 181 HA ASP 7 HA ASP 7 12.656 -5.476 -7.178 182 HB2 ASP 7 HB2 ASP 7 14.501 -6.612 -8.295 183 HB3 ASP 7 HB1 ASP 7 14.496 -7.907 -7.088 184 H SER 8 H SER 8 13.641 -7.723 -4.545 185 HA SER 8 HA SER 8 10.989 -8.889 -4.378 186 HB2 SER 8 HB2 SER 8 13.486 -9.263 -2.693 187 HB3 SER 8 HB1 SER 8 11.970 -10.173 -2.501 188 HG SER 8 HG SER 8 12.266 -10.719 -4.787 189 H GLY 9 H GLY 9 9.432 -8.429 -2.932 190 HA2 GLY 9 HA2 GLY 9 9.332 -7.555 -0.427 191 HA3 GLY 9 HA1 GLY 9 9.620 -6.048 -1.287 192 H TYR 10 H TYR 10 6.203 -6.083 -2.484 193 HA TYR 10 HA TYR 10 7.758 -4.659 -0.583 194 HB2 TYR 10 HB2 TYR 10 8.899 -4.864 -3.172 195 HB3 TYR 10 HB1 TYR 10 8.077 -3.346 -3.193 196 HD1 TYR 10 HD1 TYR 10 8.533 -2.445 -0.267 197 HD2 TYR 10 HD2 TYR 10 11.124 -4.280 -3.165 198 HE1 TYR 10 HE1 TYR 10 10.435 -1.410 0.831 199 HE2 TYR 10 HE2 TYR 10 13.081 -3.250 -2.048 200 HH TYR 10 HH TYR 10 13.793 -1.873 -0.304 201 H GLU 11 H GLU 11 6.900 -2.648 -0.164 202 HA GLU 11 HA GLU 11 5.175 -1.416 -2.142 203 HB2 GLU 11 HB2 GLU 11 3.704 -2.544 -0.382 204 HB3 GLU 11 HB1 GLU 11 4.382 -1.398 0.783 205 HG2 GLU 11 HG2 GLU 11 3.745 0.386 -1.112 206 HG3 GLU 11 HG1 GLU 11 2.671 -0.900 -1.669 207 H VAL 12 H VAL 12 7.415 -0.659 -2.367 208 HA VAL 12 HA VAL 12 9.241 0.412 -0.784 209 HB VAL 12 HB VAL 12 8.343 1.264 -3.553 210 HG11 VAL 12 HG11 VAL 12 10.918 2.070 -2.139 211 HG12 VAL 12 HG12 VAL 12 10.608 2.243 -3.883 212 HG13 VAL 12 HG13 VAL 12 9.637 3.152 -2.735 213 HG21 VAL 12 HG21 VAL 12 10.773 -0.363 -2.689 214 HG22 VAL 12 HG22 VAL 12 9.233 -1.087 -3.188 215 HG23 VAL 12 HG23 VAL 12 10.138 -0.113 -4.336 216 H HIS 13 H HIS 13 6.373 2.240 -1.918 217 HA HIS 13 HA HIS 13 7.536 4.718 -1.127 218 HB2 HIS 13 HB2 HIS 13 4.832 4.019 -2.293 219 HB3 HIS 13 HB1 HIS 13 5.390 5.670 -2.000 220 HD1 HIS 13 HD1 HIS 13 5.591 3.157 -4.693 221 HD2 HIS 13 HD2 HIS 13 8.057 6.119 -3.023 222 HE1 HIS 13 HE1 HIS 13 7.478 3.565 -6.362 223 H HIS 14 H HIS 14 6.244 2.524 0.929 224 HA HIS 14 HA HIS 14 6.892 4.529 2.771 225 HB2 HIS 14 HB2 HIS 14 5.102 4.631 4.315 226 HB3 HIS 14 HB1 HIS 14 4.520 5.138 2.748 227 HD1 HIS 14 HD1 HIS 14 3.777 2.709 5.460 228 HD2 HIS 14 HD2 HIS 14 2.961 3.237 1.372 229 HE1 HIS 14 HE1 HIS 14 1.787 1.210 4.913 230 H GLN 15 H GLN 15 6.859 1.281 1.865 231 HA GLN 15 HA GLN 15 7.776 0.355 4.494 232 HB2 GLN 15 HB2 GLN 15 7.965 -0.919 1.751 233 HB3 GLN 15 HB1 GLN 15 8.544 -1.634 3.254 234 HG2 GLN 15 HG2 GLN 15 6.283 -1.556 4.204 235 HG3 GLN 15 HG1 GLN 15 5.635 -0.927 2.690 236 HE21 GLN 15 HE22 GLN 15 4.675 -3.296 3.859 237 HE22 GLN 15 HE21 GLN 15 5.151 -4.652 2.859 238 H LYS 16 H LYS 16 9.856 0.152 5.046 239 HA LYS 16 HA LYS 16 11.744 2.055 4.159 240 HB2 LYS 16 HB2 LYS 16 11.896 -0.422 5.934 241 HB3 LYS 16 HB1 LYS 16 13.218 0.724 5.750 242 HG2 LYS 16 HG2 LYS 16 11.940 2.531 6.653 243 HG3 LYS 16 HG1 LYS 16 10.452 1.582 6.687 244 HD2 LYS 16 HD2 LYS 16 11.446 1.807 8.913 245 HD3 LYS 16 HD1 LYS 16 11.400 0.107 8.408 246 HE2 LYS 16 HE2 LYS 16 13.756 0.157 7.822 247 HE3 LYS 16 HE1 LYS 16 13.834 1.906 8.089 248 HZ1 LYS 16 HZ1 LYS 16 14.710 0.648 9.934 249 HZ2 LYS 16 HZ2 LYS 16 13.394 1.530 10.387 250 HZ3 LYS 16 HZ3 LYS 16 13.252 -0.092 10.160 251 HN1 NH2 17 H2 NH2 17 12.697 -1.459 2.188 252 HN2 NH2 17 H1 NH2 17 11.392 -1.431 3.358 Start of MODEL 13 1 H1 ACE 0 H1 ACE 0 -12.382 -3.884 -6.283 2 H2 ACE 0 H2 ACE 0 -12.892 -5.557 -6.614 3 H3 ACE 0 H3 ACE 0 -13.861 -4.197 -7.214 4 H ASP 1 H ASP 1 -14.616 -2.627 -5.401 5 HA ASP 1 HA ASP 1 -16.055 -4.207 -3.441 6 HB2 ASP 1 HB2 ASP 1 -13.611 -3.601 -2.534 7 HB3 ASP 1 HB1 ASP 1 -14.363 -2.022 -2.252 8 H ALA 2 H ALA 2 -17.941 -3.225 -2.926 9 HA ALA 2 HA ALA 2 -18.751 -0.742 -4.183 10 HB1 ALA 2 HB1 ALA 2 -20.826 -1.130 -2.892 11 HB2 ALA 2 HB2 ALA 2 -20.321 -2.609 -3.740 12 HB3 ALA 2 HB3 ALA 2 -20.038 -2.425 -1.988 13 H GLU 3 H GLU 3 -17.159 -1.501 -1.191 14 HA GLU 3 HA GLU 3 -18.576 0.658 0.253 15 HB2 GLU 3 HB2 GLU 3 -19.413 -1.733 0.333 16 HB3 GLU 3 HB1 GLU 3 -17.869 -2.215 1.029 17 HG2 GLU 3 HG2 GLU 3 -19.518 -1.976 2.741 18 HG3 GLU 3 HG1 GLU 3 -18.264 -0.748 2.965 19 H PHE 4 H PHE 4 -15.642 -1.388 0.197 20 HA PHE 4 HA PHE 4 -14.317 0.328 2.209 21 HB2 PHE 4 HB2 PHE 4 -13.728 -2.388 1.001 22 HB3 PHE 4 HB1 PHE 4 -12.518 -1.504 1.920 23 HD1 PHE 4 HD2 PHE 4 -15.897 -3.007 2.134 24 HD2 PHE 4 HD1 PHE 4 -12.693 -1.120 4.256 25 HE1 PHE 4 HE2 PHE 4 -16.951 -3.675 4.288 26 HE2 PHE 4 HE1 PHE 4 -13.722 -1.788 6.428 27 HZ PHE 4 HZ PHE 4 -15.841 -3.086 6.444 28 H ARG 5 H ARG 5 -14.213 -0.278 -1.259 29 HA ARG 5 HA ARG 5 -11.652 1.090 -1.590 30 HB2 ARG 5 HB2 ARG 5 -13.730 -0.017 -3.475 31 HB3 ARG 5 HB1 ARG 5 -12.373 0.940 -4.053 32 HG2 ARG 5 HG2 ARG 5 -12.180 -1.714 -2.584 33 HG3 ARG 5 HG1 ARG 5 -11.875 -1.427 -4.288 34 HD2 ARG 5 HD2 ARG 5 -10.237 -0.606 -1.894 35 HD3 ARG 5 HD1 ARG 5 -9.766 -1.644 -3.223 36 HE ARG 5 HE ARG 5 -10.038 1.329 -3.243 37 HH11 ARG 5 1HH1 ARG 5 -8.843 -1.567 -4.909 38 HH12 ARG 5 1HH2 ARG 5 -7.839 -0.640 -5.994 39 HH21 ARG 5 2HH2 ARG 5 -8.696 2.472 -4.667 40 HH22 ARG 5 2HH1 ARG 5 -7.739 1.611 -5.848 41 H ARG 6 H ARG 6 -12.686 2.720 -0.082 42 HA ARG 6 HA ARG 6 -14.288 4.782 -1.395 43 HB2 ARG 6 HB2 ARG 6 -13.294 4.398 1.451 44 HB3 ARG 6 HB1 ARG 6 -14.265 5.777 0.886 45 HG2 ARG 6 HG2 ARG 6 -15.022 2.848 0.922 46 HG3 ARG 6 HG1 ARG 6 -15.673 4.133 1.949 47 HD2 ARG 6 HD2 ARG 6 -16.508 5.249 -0.214 48 HD3 ARG 6 HD1 ARG 6 -16.132 3.717 -1.032 49 HE ARG 6 HE ARG 6 -17.515 2.663 0.791 50 HH11 ARG 6 2HH1 ARG 6 -18.347 5.871 -0.530 51 HH12 ARG 6 2HH2 ARG 6 -20.028 5.718 -0.084 52 HH21 ARG 6 1HH1 ARG 6 -19.694 2.568 1.388 53 HH22 ARG 6 1HH2 ARG 6 -20.775 3.877 0.979 54 H ASP 7 H ASP 7 -13.473 6.856 -1.840 55 HA ASP 7 HA ASP 7 -10.632 7.183 -2.073 56 HB2 ASP 7 HB2 ASP 7 -11.096 9.271 -3.031 57 HB3 ASP 7 HB1 ASP 7 -12.366 8.183 -3.594 58 H SER 8 H SER 8 -13.048 8.289 0.305 59 HA SER 8 HA SER 8 -11.408 10.209 1.519 60 HB2 SER 8 HB2 SER 8 -13.890 8.826 2.560 61 HB3 SER 8 HB1 SER 8 -13.154 10.255 3.301 62 HG SER 8 HG SER 8 -13.889 11.456 1.764 63 H GLY 9 H GLY 9 -10.495 7.105 1.626 64 HA2 GLY 9 HA2 GLY 9 -9.179 7.484 4.273 65 HA3 GLY 9 HA1 GLY 9 -9.344 5.932 3.460 66 H TYR 10 H TYR 10 -6.543 6.718 1.333 67 HA TYR 10 HA TYR 10 -7.165 4.935 3.471 68 HB2 TYR 10 HB2 TYR 10 -9.021 5.055 1.312 69 HB3 TYR 10 HB1 TYR 10 -7.990 3.718 0.913 70 HD1 TYR 10 HD1 TYR 10 -7.466 2.566 3.678 71 HD2 TYR 10 HD2 TYR 10 -11.039 4.177 1.901 72 HE1 TYR 10 HE1 TYR 10 -8.805 1.210 5.165 73 HE2 TYR 10 HE2 TYR 10 -12.416 2.712 3.336 74 HH TYR 10 HH TYR 10 -10.880 0.451 5.702 75 H GLU 11 H GLU 11 -5.845 3.057 3.298 76 HA GLU 11 HA GLU 11 -4.919 2.457 0.605 77 HB2 GLU 11 HB2 GLU 11 -2.921 3.329 1.931 78 HB3 GLU 11 HB1 GLU 11 -3.110 1.917 2.985 79 HG2 GLU 11 HG2 GLU 11 -3.170 0.552 0.734 80 HG3 GLU 11 HG1 GLU 11 -2.525 2.019 -0.001 81 H VAL 12 H VAL 12 -6.770 1.214 0.524 82 HA VAL 12 HA VAL 12 -7.766 -0.465 2.511 83 HB VAL 12 HB VAL 12 -8.138 -0.644 -0.512 84 HG11 VAL 12 HG11 VAL 12 -9.848 -1.714 1.785 85 HG12 VAL 12 HG12 VAL 12 -10.426 -1.568 0.115 86 HG13 VAL 12 HG13 VAL 12 -9.094 -2.652 0.476 87 HG21 VAL 12 HG21 VAL 12 -9.751 0.850 1.589 88 HG22 VAL 12 HG22 VAL 12 -8.676 1.607 0.385 89 HG23 VAL 12 HG23 VAL 12 -10.101 0.754 -0.152 90 H HIS 13 H HIS 13 -5.050 -0.980 0.385 91 HA HIS 13 HA HIS 13 -5.338 -3.747 0.032 92 HB2 HIS 13 HB2 HIS 13 -2.732 -2.192 -0.034 93 HB3 HIS 13 HB1 HIS 13 -3.110 -3.696 -0.887 94 HD1 HIS 13 HD1 HIS 13 -5.617 -3.176 -2.472 95 HD2 HIS 13 HD2 HIS 13 -2.933 -0.091 -1.524 96 HE1 HIS 13 HE1 HIS 13 -6.187 -1.227 -4.000 97 H HIS 14 H HIS 14 -4.318 -2.055 2.883 98 HA HIS 14 HA HIS 14 -3.069 -4.485 4.061 99 HB2 HIS 14 HB2 HIS 14 -3.611 -1.721 5.178 100 HB3 HIS 14 HB1 HIS 14 -2.884 -3.039 6.077 101 HD1 HIS 14 HD1 HIS 14 -0.399 -3.880 5.135 102 HD2 HIS 14 HD2 HIS 14 -2.008 -0.284 3.712 103 HE1 HIS 14 HE1 HIS 14 1.536 -2.575 4.104 104 H GLN 15 H GLN 15 -6.192 -2.849 3.874 105 HA GLN 15 HA GLN 15 -7.233 -4.140 6.264 106 HB2 GLN 15 HB2 GLN 15 -8.643 -2.506 4.121 107 HB3 GLN 15 HB1 GLN 15 -9.278 -2.934 5.695 108 HG2 GLN 15 HG2 GLN 15 -7.063 -0.989 5.031 109 HG3 GLN 15 HG1 GLN 15 -8.602 -0.712 5.840 110 HE21 GLN 15 HE21 GLN 15 -8.623 -0.599 8.043 111 HE22 GLN 15 HE22 GLN 15 -7.320 -1.136 9.077 112 H LYS 16 H LYS 16 -7.342 -4.611 2.770 113 HA LYS 16 HA LYS 16 -8.114 -7.360 3.095 114 HB2 LYS 16 HB2 LYS 16 -10.141 -7.299 1.735 115 HB3 LYS 16 HB1 LYS 16 -10.335 -6.438 3.246 116 HG2 LYS 16 HG2 LYS 16 -10.144 -4.270 2.113 117 HG3 LYS 16 HG1 LYS 16 -9.741 -5.064 0.581 118 HD2 LYS 16 HD2 LYS 16 -12.056 -4.374 0.523 119 HD3 LYS 16 HD1 LYS 16 -11.984 -6.148 0.564 120 HE2 LYS 16 HE2 LYS 16 -12.312 -6.041 3.049 121 HE3 LYS 16 HE1 LYS 16 -12.542 -4.284 2.915 122 HZ1 LYS 16 HZ1 LYS 16 -14.606 -5.414 2.957 123 HZ2 LYS 16 HZ2 LYS 16 -14.401 -4.796 1.441 124 HZ3 LYS 16 HZ3 LYS 16 -14.174 -6.403 1.720 125 HN1 NH2 17 H2 NH2 17 -6.949 -7.941 -0.191 126 HN2 NH2 17 H1 NH2 17 -7.891 -8.587 1.137 127 H1 ACE 0 H1 ACE 0 14.899 8.893 -2.592 128 H2 ACE 0 H2 ACE 0 13.628 7.687 -2.933 129 H3 ACE 0 H3 ACE 0 15.217 7.186 -2.309 130 H ASP 1 H ASP 1 14.822 5.749 -4.352 131 HA ASP 1 HA ASP 1 15.477 6.943 -6.911 132 HB2 ASP 1 HB2 ASP 1 17.663 7.082 -5.760 133 HB3 ASP 1 HB1 ASP 1 17.578 5.356 -5.388 134 H ALA 2 H ALA 2 15.514 5.514 -8.574 135 HA ALA 2 HA ALA 2 13.670 3.536 -8.852 136 HB1 ALA 2 HB1 ALA 2 14.960 2.969 -10.897 137 HB2 ALA 2 HB2 ALA 2 14.853 4.727 -10.663 138 HB3 ALA 2 HB3 ALA 2 16.354 3.869 -10.257 139 H GLU 3 H GLU 3 17.032 3.046 -7.710 140 HA GLU 3 HA GLU 3 17.236 0.336 -8.342 141 HB2 GLU 3 HB2 GLU 3 19.175 0.327 -6.902 142 HB3 GLU 3 HB1 GLU 3 19.115 1.834 -7.829 143 HG2 GLU 3 HG2 GLU 3 18.191 3.010 -5.852 144 HG3 GLU 3 HG1 GLU 3 18.185 1.510 -4.936 145 H PHE 4 H PHE 4 15.500 1.709 -5.607 146 HA PHE 4 HA PHE 4 15.082 -1.061 -4.586 147 HB2 PHE 4 HB2 PHE 4 14.637 -0.177 -2.454 148 HB3 PHE 4 HB1 PHE 4 16.193 0.406 -3.001 149 HD1 PHE 4 HD2 PHE 4 12.679 1.360 -2.334 150 HD2 PHE 4 HD1 PHE 4 16.605 2.746 -3.412 151 HE1 PHE 4 HE2 PHE 4 12.016 3.677 -1.734 152 HE2 PHE 4 HE1 PHE 4 15.973 5.052 -2.755 153 HZ PHE 4 HZ PHE 4 13.661 5.517 -1.915 154 H ARG 5 H ARG 5 13.670 1.061 -6.642 155 HA ARG 5 HA ARG 5 10.919 0.679 -5.838 156 HB2 ARG 5 HB2 ARG 5 11.906 2.675 -7.105 157 HB3 ARG 5 HB1 ARG 5 12.042 1.625 -8.505 158 HG2 ARG 5 HG2 ARG 5 10.020 2.972 -8.614 159 HG3 ARG 5 HG1 ARG 5 9.631 1.255 -8.516 160 HD2 ARG 5 HD2 ARG 5 8.118 2.615 -7.140 161 HD3 ARG 5 HD1 ARG 5 9.037 1.497 -6.132 162 HE ARG 5 HE ARG 5 10.609 3.495 -5.797 163 HH11 ARG 5 2HH1 ARG 5 7.047 3.726 -5.933 164 HH12 ARG 5 2HH2 ARG 5 7.011 5.096 -4.848 165 HH21 ARG 5 1HH1 ARG 5 10.482 5.256 -4.428 166 HH22 ARG 5 1HH2 ARG 5 8.933 5.952 -4.010 167 H ARG 6 H ARG 6 12.015 -1.757 -5.679 168 HA ARG 6 HA ARG 6 12.210 -3.096 -8.280 169 HB2 ARG 6 HB2 ARG 6 13.296 -3.673 -5.498 170 HB3 ARG 6 HB1 ARG 6 13.591 -4.712 -6.900 171 HG2 ARG 6 HG2 ARG 6 14.446 -1.836 -6.605 172 HG3 ARG 6 HG1 ARG 6 15.465 -3.266 -6.426 173 HD2 ARG 6 HD2 ARG 6 16.032 -2.882 -8.559 174 HD3 ARG 6 HD1 ARG 6 14.508 -3.690 -8.934 175 HE ARG 6 HE ARG 6 14.793 -0.723 -8.611 176 HH11 ARG 6 2HH1 ARG 6 13.617 -3.423 -10.619 177 HH12 ARG 6 2HH2 ARG 6 12.822 -2.347 -11.746 178 HH21 ARG 6 1HH1 ARG 6 13.743 0.585 -10.112 179 HH22 ARG 6 1HH2 ARG 6 12.903 -0.117 -11.471 180 H ASP 7 H ASP 7 11.870 -5.434 -8.291 181 HA ASP 7 HA ASP 7 9.350 -6.420 -7.369 182 HB2 ASP 7 HB2 ASP 7 10.195 -8.508 -8.253 183 HB3 ASP 7 HB1 ASP 7 10.707 -7.221 -9.353 184 H SER 8 H SER 8 12.457 -6.117 -5.924 185 HA SER 8 HA SER 8 12.715 -8.390 -4.441 186 HB2 SER 8 HB2 SER 8 13.930 -5.656 -3.935 187 HB3 SER 8 HB1 SER 8 14.590 -7.217 -3.393 188 HG SER 8 HG SER 8 15.528 -6.494 -5.354 189 H GLY 9 H GLY 9 10.181 -6.500 -3.706 190 HA2 GLY 9 HA2 GLY 9 10.131 -7.377 -0.890 191 HA3 GLY 9 HA1 GLY 9 9.782 -5.700 -1.273 192 H TYR 10 H TYR 10 6.536 -6.493 -2.680 193 HA TYR 10 HA TYR 10 7.876 -4.814 -0.804 194 HB2 TYR 10 HB2 TYR 10 8.583 -4.636 -3.623 195 HB3 TYR 10 HB1 TYR 10 7.616 -3.253 -3.223 196 HD1 TYR 10 HD2 TYR 10 8.402 -2.602 -0.451 197 HD2 TYR 10 HD1 TYR 10 10.807 -3.999 -3.726 198 HE1 TYR 10 HE2 TYR 10 10.325 -1.384 0.474 199 HE2 TYR 10 HE1 TYR 10 12.757 -2.795 -2.811 200 HH TYR 10 HH TYR 10 12.533 -0.834 0.180 201 H GLU 11 H GLU 11 6.621 -3.253 -0.072 202 HA GLU 11 HA GLU 11 5.030 -1.988 -2.136 203 HB2 GLU 11 HB2 GLU 11 3.395 -2.782 -0.400 204 HB3 GLU 11 HB1 GLU 11 4.303 -1.871 0.806 205 HG2 GLU 11 HG2 GLU 11 3.899 0.183 -0.774 206 HG3 GLU 11 HG1 GLU 11 2.700 -0.841 -1.568 207 H VAL 12 H VAL 12 6.231 -0.209 -2.589 208 HA VAL 12 HA VAL 12 8.448 0.540 -0.894 209 HB VAL 12 HB VAL 12 7.677 1.562 -3.638 210 HG11 VAL 12 HG11 VAL 12 10.190 2.094 -3.694 211 HG12 VAL 12 HG12 VAL 12 9.231 3.110 -2.619 212 HG13 VAL 12 HG13 VAL 12 10.217 1.791 -1.952 213 HG21 VAL 12 HG21 VAL 12 9.378 0.012 -4.484 214 HG22 VAL 12 HG22 VAL 12 9.729 -0.551 -2.845 215 HG23 VAL 12 HG23 VAL 12 8.160 -0.900 -3.605 216 H HIS 13 H HIS 13 5.212 1.640 -1.546 217 HA HIS 13 HA HIS 13 5.607 4.282 -1.917 218 HB2 HIS 13 HB2 HIS 13 3.144 3.035 -0.634 219 HB3 HIS 13 HB1 HIS 13 3.185 4.558 -1.516 220 HD1 HIS 13 HD1 HIS 13 1.347 2.055 -2.368 221 HD2 HIS 13 HD2 HIS 13 5.050 3.178 -3.991 222 HE1 HIS 13 HE1 HIS 13 1.427 1.102 -4.729 223 H HIS 14 H HIS 14 5.351 2.758 1.219 224 HA HIS 14 HA HIS 14 6.041 5.307 2.518 225 HB2 HIS 14 HB2 HIS 14 4.419 5.013 4.286 226 HB3 HIS 14 HB1 HIS 14 3.609 5.174 2.739 227 HD1 HIS 14 HD1 HIS 14 3.834 2.849 5.688 228 HD2 HIS 14 HD2 HIS 14 2.454 2.894 1.737 229 HE1 HIS 14 HE1 HIS 14 2.227 0.878 5.459 230 H GLN 15 H GLN 15 7.570 2.957 1.727 231 HA GLN 15 HA GLN 15 7.756 1.075 3.763 232 HB2 GLN 15 HB2 GLN 15 9.579 0.173 2.557 233 HB3 GLN 15 HB1 GLN 15 8.410 0.791 1.421 234 HG2 GLN 15 HG2 GLN 15 10.197 1.726 0.398 235 HG3 GLN 15 HG1 GLN 15 10.066 2.985 1.618 236 HE21 GLN 15 HE22 GLN 15 11.904 3.275 2.951 237 HE22 GLN 15 HE21 GLN 15 13.229 2.138 3.040 238 H LYS 16 H LYS 16 9.658 0.492 5.058 239 HA LYS 16 HA LYS 16 11.205 2.814 6.089 240 HB2 LYS 16 HB2 LYS 16 9.452 0.982 7.776 241 HB3 LYS 16 HB1 LYS 16 10.677 2.082 8.421 242 HG2 LYS 16 HG2 LYS 16 9.471 4.000 7.262 243 HG3 LYS 16 HG1 LYS 16 8.190 2.859 6.834 244 HD2 LYS 16 HD2 LYS 16 7.482 4.067 8.758 245 HD3 LYS 16 HD1 LYS 16 7.827 2.404 9.262 246 HE2 LYS 16 HE2 LYS 16 10.008 3.099 10.155 247 HE3 LYS 16 HE1 LYS 16 9.758 4.742 9.535 248 HZ1 LYS 16 HZ1 LYS 16 8.143 3.405 11.591 249 HZ2 LYS 16 HZ2 LYS 16 9.228 4.618 11.835 250 HZ3 LYS 16 HZ3 LYS 16 7.854 4.907 10.983 251 HN1 NH2 17 H2 NH2 17 12.926 1.934 7.759 252 HN2 NH2 17 H1 NH2 17 13.729 0.471 7.232 Start of MODEL 14 1 H1 ACE 0 H1 ACE 0 -16.401 -5.508 -6.287 2 H2 ACE 0 H2 ACE 0 -15.086 -4.630 -5.469 3 H3 ACE 0 H3 ACE 0 -15.803 -6.065 -4.713 4 H ASP 1 H ASP 1 -15.964 -4.410 -2.910 5 HA ASP 1 HA ASP 1 -18.678 -3.487 -2.628 6 HB2 ASP 1 HB2 ASP 1 -16.285 -3.910 -0.898 7 HB3 ASP 1 HB1 ASP 1 -17.394 -2.656 -0.369 8 H ALA 2 H ALA 2 -18.984 -1.369 -1.382 9 HA ALA 2 HA ALA 2 -17.847 0.860 -2.990 10 HB1 ALA 2 HB1 ALA 2 -20.150 0.215 -3.625 11 HB2 ALA 2 HB2 ALA 2 -20.679 0.427 -1.949 12 HB3 ALA 2 HB3 ALA 2 -20.106 1.825 -2.891 13 H GLU 3 H GLU 3 -19.844 0.619 -0.010 14 HA GLU 3 HA GLU 3 -19.381 3.179 0.679 15 HB2 GLU 3 HB2 GLU 3 -20.391 2.724 2.788 16 HB3 GLU 3 HB1 GLU 3 -21.146 1.713 1.551 17 HG2 GLU 3 HG2 GLU 3 -19.632 -0.176 2.303 18 HG3 GLU 3 HG1 GLU 3 -19.138 0.842 3.664 19 H PHE 4 H PHE 4 -17.286 0.515 1.789 20 HA PHE 4 HA PHE 4 -15.594 2.473 3.264 21 HB2 PHE 4 HB2 PHE 4 -14.826 0.644 4.531 22 HB3 PHE 4 HB1 PHE 4 -16.578 0.491 4.461 23 HD1 PHE 4 HD1 PHE 4 -17.602 -1.197 2.896 24 HD2 PHE 4 HD2 PHE 4 -13.374 -0.974 3.525 25 HE1 PHE 4 HE1 PHE 4 -17.365 -3.542 2.085 26 HE2 PHE 4 HE2 PHE 4 -13.109 -3.306 2.668 27 HZ PHE 4 HZ PHE 4 -15.124 -4.594 1.980 28 H ARG 5 H ARG 5 -15.757 0.675 0.361 29 HA ARG 5 HA ARG 5 -12.903 0.488 -0.187 30 HB2 ARG 5 HB2 ARG 5 -15.416 0.182 -1.850 31 HB3 ARG 5 HB1 ARG 5 -13.806 0.067 -2.539 32 HG2 ARG 5 HG2 ARG 5 -14.997 -1.769 -0.424 33 HG3 ARG 5 HG1 ARG 5 -14.684 -2.154 -2.117 34 HD2 ARG 5 HD2 ARG 5 -12.663 -1.711 0.081 35 HD3 ARG 5 HD1 ARG 5 -12.953 -3.182 -0.826 36 HE ARG 5 HE ARG 5 -11.351 -0.867 -1.602 37 HH11 ARG 5 1HH1 ARG 5 -13.071 -3.686 -2.904 38 HH12 ARG 5 1HH2 ARG 5 -12.130 -3.704 -4.378 39 HH21 ARG 5 2HH2 ARG 5 -10.171 -0.919 -3.527 40 HH22 ARG 5 2HH1 ARG 5 -10.509 -2.143 -4.733 41 H ARG 6 H ARG 6 -12.875 2.801 0.749 42 HA ARG 6 HA ARG 6 -13.779 4.882 -1.103 43 HB2 ARG 6 HB2 ARG 6 -12.973 4.835 1.812 44 HB3 ARG 6 HB1 ARG 6 -13.373 6.329 0.950 45 HG2 ARG 6 HG2 ARG 6 -15.207 3.931 1.333 46 HG3 ARG 6 HG1 ARG 6 -15.234 5.389 2.308 47 HD2 ARG 6 HD2 ARG 6 -16.887 5.970 0.874 48 HD3 ARG 6 HD1 ARG 6 -15.532 6.577 -0.072 49 HE ARG 6 HE ARG 6 -16.903 3.939 -0.456 50 HH11 ARG 6 1HH2 ARG 6 -15.214 6.699 -1.987 51 HH12 ARG 6 1HH1 ARG 6 -15.451 6.043 -3.592 52 HH21 ARG 6 2HH1 ARG 6 -17.179 3.204 -2.545 53 HH22 ARG 6 2HH2 ARG 6 -16.575 4.118 -3.908 54 H ASP 7 H ASP 7 -12.524 6.574 -1.712 55 HA ASP 7 HA ASP 7 -9.696 5.901 -2.057 56 HB2 ASP 7 HB2 ASP 7 -11.366 6.566 -3.881 57 HB3 ASP 7 HB1 ASP 7 -11.240 8.225 -3.260 58 H SER 8 H SER 8 -11.667 8.191 -0.221 59 HA SER 8 HA SER 8 -9.682 10.185 0.058 60 HB2 SER 8 HB2 SER 8 -12.112 9.594 1.776 61 HB3 SER 8 HB1 SER 8 -11.147 11.082 1.794 62 HG SER 8 HG SER 8 -12.905 11.365 0.452 63 H GLY 9 H GLY 9 -9.279 7.131 1.177 64 HA2 GLY 9 HA2 GLY 9 -7.589 8.009 3.472 65 HA3 GLY 9 HA1 GLY 9 -8.062 6.341 3.116 66 H TYR 10 H TYR 10 -5.621 6.018 0.472 67 HA TYR 10 HA TYR 10 -6.485 4.718 2.811 68 HB2 TYR 10 HB2 TYR 10 -8.547 5.266 0.909 69 HB3 TYR 10 HB1 TYR 10 -8.064 3.640 0.586 70 HD1 TYR 10 HD1 TYR 10 -7.451 2.516 3.271 71 HD2 TYR 10 HD2 TYR 10 -10.560 5.211 2.054 72 HE1 TYR 10 HE1 TYR 10 -8.897 1.613 5.019 73 HE2 TYR 10 HE2 TYR 10 -12.065 4.203 3.739 74 HH TYR 10 HH TYR 10 -12.286 2.712 5.465 75 H GLU 11 H GLU 11 -5.626 2.749 2.837 76 HA GLU 11 HA GLU 11 -5.454 1.294 0.301 77 HB2 GLU 11 HB2 GLU 11 -3.437 1.278 2.569 78 HB3 GLU 11 HB1 GLU 11 -3.764 -0.151 1.592 79 HG2 GLU 11 HG2 GLU 11 -3.167 1.101 -0.475 80 HG3 GLU 11 HG1 GLU 11 -2.802 2.534 0.509 81 H VAL 12 H VAL 12 -7.569 0.682 0.670 82 HA VAL 12 HA VAL 12 -8.653 0.021 3.171 83 HB VAL 12 HB VAL 12 -9.672 -0.889 0.459 84 HG11 VAL 12 HG11 VAL 12 -11.901 -0.678 1.720 85 HG12 VAL 12 HG12 VAL 12 -10.881 -2.038 2.189 86 HG13 VAL 12 HG13 VAL 12 -10.953 -0.580 3.205 87 HG21 VAL 12 HG21 VAL 12 -10.981 1.084 0.304 88 HG22 VAL 12 HG22 VAL 12 -10.519 1.618 1.924 89 HG23 VAL 12 HG23 VAL 12 -9.344 1.632 0.592 90 H HIS 13 H HIS 13 -6.902 -1.959 0.804 91 HA HIS 13 HA HIS 13 -7.758 -4.461 1.799 92 HB2 HIS 13 HB2 HIS 13 -6.774 -4.136 -0.412 93 HB3 HIS 13 HB1 HIS 13 -5.228 -3.681 0.315 94 HD1 HIS 13 HD1 HIS 13 -7.469 -6.829 0.039 95 HD2 HIS 13 HD2 HIS 13 -3.542 -5.591 0.860 96 HE1 HIS 13 HE1 HIS 13 -6.054 -8.946 0.197 97 H HIS 14 H HIS 14 -5.134 -2.254 2.889 98 HA HIS 14 HA HIS 14 -4.061 -4.187 4.788 99 HB2 HIS 14 HB2 HIS 14 -3.828 -1.163 4.688 100 HB3 HIS 14 HB1 HIS 14 -2.969 -2.219 5.804 101 HD1 HIS 14 HD1 HIS 14 -1.977 -4.429 3.635 102 HD2 HIS 14 HD2 HIS 14 -1.724 -0.250 3.490 103 HE1 HIS 14 HE1 HIS 14 0.031 -3.869 2.150 104 H GLN 15 H GLN 15 -6.661 -1.745 4.837 105 HA GLN 15 HA GLN 15 -6.781 -1.813 7.724 106 HB2 GLN 15 HB2 GLN 15 -8.357 -0.462 5.513 107 HB3 GLN 15 HB1 GLN 15 -8.849 -0.351 7.204 108 HG2 GLN 15 HG2 GLN 15 -6.144 0.506 6.095 109 HG3 GLN 15 HG1 GLN 15 -7.442 1.592 6.598 110 HE21 GLN 15 HE21 GLN 15 -8.260 1.269 8.927 111 HE22 GLN 15 HE22 GLN 15 -7.035 0.949 10.136 112 H LYS 16 H LYS 16 -8.692 -3.238 5.118 113 HA LYS 16 HA LYS 16 -10.476 -4.556 7.100 114 HB2 LYS 16 HB2 LYS 16 -11.169 -3.447 4.354 115 HB3 LYS 16 HB1 LYS 16 -12.277 -4.252 5.454 116 HG2 LYS 16 HG2 LYS 16 -10.933 -1.552 5.851 117 HG3 LYS 16 HG1 LYS 16 -12.623 -1.860 5.465 118 HD2 LYS 16 HD2 LYS 16 -12.930 -2.984 7.672 119 HD3 LYS 16 HD1 LYS 16 -11.243 -2.614 8.061 120 HE2 LYS 16 HE2 LYS 16 -11.729 -0.203 7.628 121 HE3 LYS 16 HE1 LYS 16 -13.433 -0.618 7.428 122 HZ1 LYS 16 HZ1 LYS 16 -11.838 -1.091 9.850 123 HZ2 LYS 16 HZ2 LYS 16 -12.936 0.118 9.654 124 HZ3 LYS 16 HZ3 LYS 16 -13.432 -1.453 9.667 125 HN1 NH2 17 H2 NH2 17 -8.529 -6.850 4.479 126 HN2 NH2 17 H1 NH2 17 -7.962 -5.306 5.076 127 H1 ACE 0 H1 ACE 0 22.667 7.173 1.422 128 H2 ACE 0 H2 ACE 0 22.594 6.104 -0.002 129 H3 ACE 0 H3 ACE 0 22.196 7.825 -0.153 130 H ASP 1 H ASP 1 20.161 6.968 -1.120 131 HA ASP 1 HA ASP 1 18.091 6.283 0.910 132 HB2 ASP 1 HB2 ASP 1 17.938 7.436 -1.916 133 HB3 ASP 1 HB1 ASP 1 16.543 7.008 -0.922 134 H ALA 2 H ALA 2 19.663 5.149 -2.037 135 HA ALA 2 HA ALA 2 17.657 3.609 -3.148 136 HB1 ALA 2 HB1 ALA 2 19.852 4.176 -4.180 137 HB2 ALA 2 HB2 ALA 2 20.611 2.945 -3.138 138 HB3 ALA 2 HB3 ALA 2 19.395 2.469 -4.338 139 H GLU 3 H GLU 3 19.571 2.834 -0.330 140 HA GLU 3 HA GLU 3 19.278 0.052 -0.131 141 HB2 GLU 3 HB2 GLU 3 19.629 0.529 2.324 142 HB3 GLU 3 HB1 GLU 3 20.851 1.160 1.225 143 HG2 GLU 3 HG2 GLU 3 19.908 3.418 1.370 144 HG3 GLU 3 HG1 GLU 3 18.563 2.827 2.353 145 H PHE 4 H PHE 4 16.850 2.573 0.471 146 HA PHE 4 HA PHE 4 14.917 0.403 1.123 147 HB2 PHE 4 HB2 PHE 4 13.749 1.829 2.524 148 HB3 PHE 4 HB1 PHE 4 15.427 1.981 3.014 149 HD1 PHE 4 HD1 PHE 4 12.544 3.625 1.435 150 HD2 PHE 4 HD2 PHE 4 16.652 4.066 2.550 151 HE1 PHE 4 HE1 PHE 4 12.288 6.103 1.345 152 HE2 PHE 4 HE2 PHE 4 16.427 6.555 2.410 153 HZ PHE 4 HZ PHE 4 14.249 7.569 1.821 154 H ARG 5 H ARG 5 15.706 3.169 -0.848 155 HA ARG 5 HA ARG 5 13.295 2.892 -2.521 156 HB2 ARG 5 HB2 ARG 5 15.761 4.617 -2.846 157 HB3 ARG 5 HB1 ARG 5 14.323 4.641 -3.872 158 HG2 ARG 5 HG2 ARG 5 14.565 5.481 -0.963 159 HG3 ARG 5 HG1 ARG 5 14.223 6.508 -2.343 160 HD2 ARG 5 HD2 ARG 5 12.356 4.358 -1.237 161 HD3 ARG 5 HD1 ARG 5 12.247 6.091 -0.942 162 HE ARG 5 HE ARG 5 12.136 5.080 -3.728 163 HH11 ARG 5 2HH1 ARG 5 10.365 6.463 -0.974 164 HH12 ARG 5 2HH2 ARG 5 9.024 6.991 -1.962 165 HH21 ARG 5 1HH1 ARG 5 10.362 5.812 -4.977 166 HH22 ARG 5 1HH2 ARG 5 9.016 6.606 -4.192 167 H ARG 6 H ARG 6 14.400 0.605 -2.048 168 HA ARG 6 HA ARG 6 16.313 -0.653 -3.618 169 HB2 ARG 6 HB2 ARG 6 13.644 -1.352 -2.388 170 HB3 ARG 6 HB1 ARG 6 14.658 -2.602 -3.102 171 HG2 ARG 6 HG2 ARG 6 15.439 -0.819 -0.764 172 HG3 ARG 6 HG1 ARG 6 14.742 -2.415 -0.607 173 HD2 ARG 6 HD2 ARG 6 17.039 -2.772 -0.295 174 HD3 ARG 6 HD1 ARG 6 16.692 -3.351 -1.929 175 HE ARG 6 HE ARG 6 17.511 -0.593 -1.889 176 HH11 ARG 6 2HH1 ARG 6 18.859 -3.875 -1.755 177 HH12 ARG 6 2HH2 ARG 6 20.341 -3.396 -2.553 178 HH21 ARG 6 1HH2 ARG 6 19.371 -0.038 -2.979 179 HH22 ARG 6 1HH1 ARG 6 20.631 -1.219 -3.249 180 H ASP 7 H ASP 7 15.653 -2.401 -5.335 181 HA ASP 7 HA ASP 7 13.823 -1.175 -7.350 182 HB2 ASP 7 HB2 ASP 7 14.877 -2.471 -8.989 183 HB3 ASP 7 HB1 ASP 7 16.158 -1.743 -8.026 184 H SER 8 H SER 8 14.424 -4.097 -5.445 185 HA SER 8 HA SER 8 11.726 -5.142 -6.082 186 HB2 SER 8 HB2 SER 8 14.259 -6.583 -5.227 187 HB3 SER 8 HB1 SER 8 12.680 -7.346 -5.499 188 HG SER 8 HG SER 8 14.201 -5.918 -7.424 189 H GLY 9 H GLY 9 10.424 -5.836 -4.307 190 HA2 GLY 9 HA2 GLY 9 11.323 -5.994 -1.593 191 HA3 GLY 9 HA1 GLY 9 10.528 -4.470 -1.934 192 H TYR 10 H TYR 10 7.296 -6.054 -1.967 193 HA TYR 10 HA TYR 10 8.780 -3.886 -0.772 194 HB2 TYR 10 HB2 TYR 10 8.352 -4.012 -3.651 195 HB3 TYR 10 HB1 TYR 10 7.277 -2.820 -3.001 196 HD1 TYR 10 HD1 TYR 10 8.874 -1.554 -0.822 197 HD2 TYR 10 HD2 TYR 10 9.930 -2.847 -4.791 198 HE1 TYR 10 HE1 TYR 10 10.508 0.275 -0.967 199 HE2 TYR 10 HE2 TYR 10 11.593 -1.043 -4.937 200 HH TYR 10 HH TYR 10 12.364 0.905 -3.982 201 H GLU 11 H GLU 11 7.389 -2.404 0.163 202 HA GLU 11 HA GLU 11 5.531 -1.860 -1.835 203 HB2 GLU 11 HB2 GLU 11 4.017 -2.749 0.034 204 HB3 GLU 11 HB1 GLU 11 4.526 -1.306 0.930 205 HG2 GLU 11 HG2 GLU 11 3.768 0.070 -1.089 206 HG3 GLU 11 HG1 GLU 11 3.073 -1.413 -1.750 207 H VAL 12 H VAL 12 6.323 0.006 -2.538 208 HA VAL 12 HA VAL 12 8.470 1.326 -1.409 209 HB VAL 12 HB VAL 12 6.437 2.327 -3.446 210 HG11 VAL 12 HG11 VAL 12 7.695 4.250 -2.669 211 HG12 VAL 12 HG12 VAL 12 9.224 3.339 -2.714 212 HG13 VAL 12 HG13 VAL 12 8.397 3.774 -4.215 213 HG21 VAL 12 HG21 VAL 12 9.181 1.155 -3.998 214 HG22 VAL 12 HG22 VAL 12 7.713 0.158 -4.019 215 HG23 VAL 12 HG23 VAL 12 7.896 1.491 -5.153 216 H HIS 13 H HIS 13 5.004 2.029 -1.097 217 HA HIS 13 HA HIS 13 5.296 4.669 -0.229 218 HB2 HIS 13 HB2 HIS 13 2.971 2.876 0.522 219 HB3 HIS 13 HB1 HIS 13 2.934 4.599 0.180 220 HD1 HIS 13 HD1 HIS 13 1.771 1.656 -1.351 221 HD2 HIS 13 HD2 HIS 13 4.167 4.841 -2.671 222 HE1 HIS 13 HE1 HIS 13 1.748 1.565 -3.890 223 H HIS 14 H HIS 14 5.733 1.721 1.606 224 HA HIS 14 HA HIS 14 5.250 3.116 4.188 225 HB2 HIS 14 HB2 HIS 14 5.516 0.193 3.444 226 HB3 HIS 14 HB1 HIS 14 5.309 0.782 5.103 227 HD1 HIS 14 HD1 HIS 14 3.013 2.715 5.036 228 HD2 HIS 14 HD2 HIS 14 3.273 -0.579 2.471 229 HE1 HIS 14 HE1 HIS 14 0.679 2.319 4.118 230 H GLN 15 H GLN 15 7.943 2.578 2.189 231 HA GLN 15 HA GLN 15 9.748 2.070 4.452 232 HB2 GLN 15 HB2 GLN 15 10.251 2.199 1.461 233 HB3 GLN 15 HB1 GLN 15 11.474 1.949 2.700 234 HG2 GLN 15 HG2 GLN 15 9.843 0.008 3.502 235 HG3 GLN 15 HG1 GLN 15 9.241 0.117 1.845 236 HE21 GLN 15 HE22 GLN 15 12.408 0.093 3.612 237 HE22 GLN 15 HE21 GLN 15 13.171 -1.077 2.554 238 H LYS 16 H LYS 16 11.618 3.347 4.786 239 HA LYS 16 HA LYS 16 11.559 6.183 3.982 240 HB2 LYS 16 HB2 LYS 16 11.108 5.185 6.826 241 HB3 LYS 16 HB1 LYS 16 11.643 6.824 6.443 242 HG2 LYS 16 HG2 LYS 16 9.592 7.102 4.998 243 HG3 LYS 16 HG1 LYS 16 9.005 5.558 5.647 244 HD2 LYS 16 HD2 LYS 16 9.131 6.453 7.937 245 HD3 LYS 16 HD1 LYS 16 9.738 8.008 7.307 246 HE2 LYS 16 HE2 LYS 16 7.693 8.267 5.960 247 HE3 LYS 16 HE1 LYS 16 7.100 6.711 6.532 248 HZ1 LYS 16 HZ1 LYS 16 6.151 8.505 7.784 249 HZ2 LYS 16 HZ2 LYS 16 7.119 7.597 8.758 250 HZ3 LYS 16 HZ3 LYS 16 7.642 9.054 8.212 251 HN1 NH2 17 H2 NH2 17 14.913 6.501 5.282 252 HN2 NH2 17 H1 NH2 17 13.409 7.390 5.177 Start of MODEL 15 1 H1 ACE 0 H1 ACE 0 -9.565 -3.159 -2.637 2 H2 ACE 0 H2 ACE 0 -9.497 -4.456 -1.422 3 H3 ACE 0 H3 ACE 0 -9.038 -4.790 -3.106 4 H ASP 1 H ASP 1 -11.805 -2.878 -1.935 5 HA ASP 1 HA ASP 1 -13.714 -4.292 -3.592 6 HB2 ASP 1 HB2 ASP 1 -13.494 -5.800 -1.557 7 HB3 ASP 1 HB1 ASP 1 -14.033 -4.428 -0.577 8 H ALA 2 H ALA 2 -15.667 -3.106 -3.750 9 HA ALA 2 HA ALA 2 -15.452 -0.365 -3.775 10 HB1 ALA 2 HB1 ALA 2 -17.929 -0.363 -4.056 11 HB2 ALA 2 HB2 ALA 2 -17.103 -1.525 -5.107 12 HB3 ALA 2 HB3 ALA 2 -17.953 -2.081 -3.639 13 H GLU 3 H GLU 3 -16.952 -2.323 -1.140 14 HA GLU 3 HA GLU 3 -18.131 -0.136 0.224 15 HB2 GLU 3 HB2 GLU 3 -17.026 -2.643 1.543 16 HB3 GLU 3 HB1 GLU 3 -18.318 -1.578 2.118 17 HG2 GLU 3 HG2 GLU 3 -19.650 -2.208 0.074 18 HG3 GLU 3 HG1 GLU 3 -18.381 -3.396 -0.301 19 H PHE 4 H PHE 4 -14.866 -1.498 0.320 20 HA PHE 4 HA PHE 4 -14.013 0.403 2.420 21 HB2 PHE 4 HB2 PHE 4 -12.730 -2.035 1.164 22 HB3 PHE 4 HB1 PHE 4 -11.867 -0.944 2.249 23 HD1 PHE 4 HD1 PHE 4 -14.700 -3.297 2.019 24 HD2 PHE 4 HD2 PHE 4 -12.382 -0.795 4.622 25 HE1 PHE 4 HE1 PHE 4 -15.663 -4.475 3.984 26 HE2 PHE 4 HE2 PHE 4 -13.365 -1.952 6.597 27 HZ PHE 4 HZ PHE 4 -14.981 -3.807 6.287 28 H ARG 5 H ARG 5 -13.854 0.157 -1.056 29 HA ARG 5 HA ARG 5 -11.575 1.928 -1.372 30 HB2 ARG 5 HB2 ARG 5 -13.675 0.787 -3.222 31 HB3 ARG 5 HB1 ARG 5 -12.566 2.023 -3.780 32 HG2 ARG 5 HG2 ARG 5 -11.804 -0.761 -2.871 33 HG3 ARG 5 HG1 ARG 5 -11.755 -0.090 -4.493 34 HD2 ARG 5 HD2 ARG 5 -9.946 0.486 -2.155 35 HD3 ARG 5 HD1 ARG 5 -9.504 -0.136 -3.735 36 HE ARG 5 HE ARG 5 -9.958 2.636 -2.909 37 HH11 ARG 5 1HH1 ARG 5 -9.565 0.560 -5.778 38 HH12 ARG 5 1HH2 ARG 5 -9.088 1.905 -6.787 39 HH21 ARG 5 2HH2 ARG 5 -9.339 4.301 -4.238 40 HH22 ARG 5 2HH1 ARG 5 -8.976 4.013 -5.924 41 H ARG 6 H ARG 6 -13.121 3.015 0.504 42 HA ARG 6 HA ARG 6 -14.909 5.040 -0.471 43 HB2 ARG 6 HB2 ARG 6 -13.590 4.579 2.228 44 HB3 ARG 6 HB1 ARG 6 -14.898 5.726 1.927 45 HG2 ARG 6 HG2 ARG 6 -15.019 2.707 1.661 46 HG3 ARG 6 HG1 ARG 6 -15.680 3.657 2.980 47 HD2 ARG 6 HD2 ARG 6 -17.568 3.187 1.740 48 HD3 ARG 6 HD1 ARG 6 -17.158 4.815 1.215 49 HE ARG 6 HE ARG 6 -16.426 2.345 -0.326 50 HH11 ARG 6 2HH1 ARG 6 -18.012 5.541 -0.317 51 HH12 ARG 6 2HH2 ARG 6 -18.311 5.490 -2.040 52 HH21 ARG 6 1HH2 ARG 6 -16.822 2.400 -2.567 53 HH22 ARG 6 1HH1 ARG 6 -17.648 3.766 -3.276 54 H ASP 7 H ASP 7 -14.567 7.252 -0.363 55 HA ASP 7 HA ASP 7 -12.114 8.243 -1.364 56 HB2 ASP 7 HB2 ASP 7 -14.382 9.183 -1.748 57 HB3 ASP 7 HB1 ASP 7 -14.502 9.603 -0.031 58 H SER 8 H SER 8 -13.299 7.850 1.931 59 HA SER 8 HA SER 8 -11.948 10.000 3.089 60 HB2 SER 8 HB2 SER 8 -13.069 7.487 4.367 61 HB3 SER 8 HB1 SER 8 -12.797 9.050 5.173 62 HG SER 8 HG SER 8 -14.987 8.504 4.309 63 H GLY 9 H GLY 9 -10.304 7.276 1.966 64 HA2 GLY 9 HA2 GLY 9 -8.188 7.502 4.048 65 HA3 GLY 9 HA1 GLY 9 -8.662 5.973 3.318 66 H TYR 10 H TYR 10 -6.660 6.652 0.412 67 HA TYR 10 HA TYR 10 -6.832 4.901 2.684 68 HB2 TYR 10 HB2 TYR 10 -9.009 5.082 0.806 69 HB3 TYR 10 HB1 TYR 10 -8.131 3.654 0.380 70 HD1 TYR 10 HD1 TYR 10 -7.236 2.596 3.040 71 HD2 TYR 10 HD2 TYR 10 -10.964 4.366 1.833 72 HE1 TYR 10 HE1 TYR 10 -8.331 1.532 4.935 73 HE2 TYR 10 HE2 TYR 10 -12.111 3.220 3.687 74 HH TYR 10 HH TYR 10 -10.318 1.204 6.064 75 H GLU 11 H GLU 11 -5.600 3.089 2.420 76 HA GLU 11 HA GLU 11 -4.709 2.309 -0.259 77 HB2 GLU 11 HB2 GLU 11 -2.785 3.384 1.039 78 HB3 GLU 11 HB1 GLU 11 -2.962 2.111 2.240 79 HG2 GLU 11 HG2 GLU 11 -2.861 0.674 -0.139 80 HG3 GLU 11 HG1 GLU 11 -1.806 2.038 -0.503 81 H VAL 12 H VAL 12 -6.658 1.086 -0.107 82 HA VAL 12 HA VAL 12 -7.552 -0.377 2.085 83 HB VAL 12 HB VAL 12 -8.247 -0.372 -0.854 84 HG11 VAL 12 HG11 VAL 12 -8.987 -2.595 -0.184 85 HG12 VAL 12 HG12 VAL 12 -9.742 -1.941 1.288 86 HG13 VAL 12 HG13 VAL 12 -10.383 -1.534 -0.318 87 HG21 VAL 12 HG21 VAL 12 -9.690 0.536 1.671 88 HG22 VAL 12 HG22 VAL 12 -8.770 1.579 0.561 89 HG23 VAL 12 HG23 VAL 12 -10.213 0.773 -0.022 90 H HIS 13 H HIS 13 -4.916 -1.274 0.106 91 HA HIS 13 HA HIS 13 -5.185 -4.094 0.287 92 HB2 HIS 13 HB2 HIS 13 -3.505 -3.134 -1.128 93 HB3 HIS 13 HB1 HIS 13 -2.852 -2.167 0.194 94 HD1 HIS 13 HD1 HIS 13 -3.228 -6.033 -0.258 95 HD2 HIS 13 HD2 HIS 13 -0.589 -3.007 0.963 96 HE1 HIS 13 HE1 HIS 13 -1.077 -7.186 0.491 97 H HIS 14 H HIS 14 -4.676 -1.664 2.748 98 HA HIS 14 HA HIS 14 -3.737 -3.586 4.745 99 HB2 HIS 14 HB2 HIS 14 -4.407 -0.634 4.763 100 HB3 HIS 14 HB1 HIS 14 -4.036 -1.513 6.241 101 HD1 HIS 14 HD1 HIS 14 -1.537 -2.800 6.241 102 HD2 HIS 14 HD2 HIS 14 -2.383 0.008 3.254 103 HE1 HIS 14 HE1 HIS 14 0.667 -2.333 5.045 104 H GLN 15 H GLN 15 -6.713 -3.222 3.350 105 HA GLN 15 HA GLN 15 -8.212 -3.772 5.852 106 HB2 GLN 15 HB2 GLN 15 -8.756 -1.968 3.469 107 HB3 GLN 15 HB1 GLN 15 -10.094 -2.636 4.387 108 HG2 GLN 15 HG2 GLN 15 -7.832 -1.012 5.632 109 HG3 GLN 15 HG1 GLN 15 -9.418 -0.398 5.144 110 HE21 GLN 15 HE21 GLN 15 -7.718 -1.843 7.755 111 HE22 GLN 15 HE22 GLN 15 -9.113 -2.280 8.715 112 H LYS 16 H LYS 16 -8.076 -4.321 2.315 113 HA LYS 16 HA LYS 16 -9.230 -6.999 2.636 114 HB2 LYS 16 HB2 LYS 16 -10.528 -4.782 0.975 115 HB3 LYS 16 HB1 LYS 16 -10.835 -6.498 0.754 116 HG2 LYS 16 HG2 LYS 16 -11.392 -6.497 3.328 117 HG3 LYS 16 HG1 LYS 16 -11.531 -4.751 3.129 118 HD2 LYS 16 HD2 LYS 16 -13.689 -5.841 3.016 119 HD3 LYS 16 HD1 LYS 16 -13.308 -5.110 1.443 120 HE2 LYS 16 HE2 LYS 16 -12.861 -7.218 0.457 121 HE3 LYS 16 HE1 LYS 16 -12.696 -8.019 2.033 122 HZ1 LYS 16 HZ1 LYS 16 -15.202 -6.915 1.011 123 HZ2 LYS 16 HZ2 LYS 16 -14.772 -8.503 0.912 124 HZ3 LYS 16 HZ3 LYS 16 -14.991 -7.793 2.385 125 HN1 NH2 17 H2 NH2 17 -7.688 -7.899 -0.436 126 HN2 NH2 17 H1 NH2 17 -8.961 -8.301 0.695 127 H1 ACE 0 H1 ACE 0 5.964 8.183 -7.532 128 H2 ACE 0 H2 ACE 0 4.698 7.315 -8.398 129 H3 ACE 0 H3 ACE 0 5.898 6.407 -7.440 130 H ASP 1 H ASP 1 8.219 6.551 -8.183 131 HA ASP 1 HA ASP 1 8.299 6.400 -11.118 132 HB2 ASP 1 HB2 ASP 1 8.992 8.764 -10.427 133 HB3 ASP 1 HB1 ASP 1 10.391 8.014 -9.638 134 H ALA 2 H ALA 2 9.699 4.898 -11.804 135 HA ALA 2 HA ALA 2 10.052 2.596 -10.494 136 HB1 ALA 2 HB1 ALA 2 11.787 2.072 -12.245 137 HB2 ALA 2 HB2 ALA 2 10.312 2.821 -12.883 138 HB3 ALA 2 HB3 ALA 2 11.778 3.788 -12.691 139 H GLU 3 H GLU 3 12.554 5.166 -10.568 140 HA GLU 3 HA GLU 3 14.666 3.729 -9.477 141 HB2 GLU 3 HB2 GLU 3 15.592 5.923 -8.855 142 HB3 GLU 3 HB1 GLU 3 14.926 5.891 -10.495 143 HG2 GLU 3 HG2 GLU 3 12.850 6.985 -9.681 144 HG3 GLU 3 HG1 GLU 3 13.522 7.018 -8.044 145 H PHE 4 H PHE 4 11.985 5.232 -7.647 146 HA PHE 4 HA PHE 4 13.072 3.903 -5.207 147 HB2 PHE 4 HB2 PHE 4 11.886 5.491 -3.923 148 HB3 PHE 4 HB1 PHE 4 12.887 6.347 -5.088 149 HD1 PHE 4 HD1 PHE 4 9.428 5.299 -4.275 150 HD2 PHE 4 HD2 PHE 4 11.880 7.720 -6.813 151 HE1 PHE 4 HE1 PHE 4 7.436 6.697 -4.847 152 HE2 PHE 4 HE2 PHE 4 9.888 9.084 -7.450 153 HZ PHE 4 HZ PHE 4 7.708 8.645 -6.375 154 H ARG 5 H ARG 5 10.447 4.021 -7.510 155 HA ARG 5 HA ARG 5 8.791 2.145 -6.043 156 HB2 ARG 5 HB2 ARG 5 7.828 3.934 -7.426 157 HB3 ARG 5 HB1 ARG 5 8.572 3.237 -8.859 158 HG2 ARG 5 HG2 ARG 5 6.128 2.784 -8.498 159 HG3 ARG 5 HG1 ARG 5 7.133 1.396 -8.877 160 HD2 ARG 5 HD2 ARG 5 6.533 2.052 -5.976 161 HD3 ARG 5 HD1 ARG 5 5.294 1.299 -6.959 162 HE ARG 5 HE ARG 5 7.789 0.073 -6.044 163 HH11 ARG 5 2HH1 ARG 5 4.995 -0.281 -8.230 164 HH12 ARG 5 2HH2 ARG 5 5.140 -2.021 -8.272 165 HH21 ARG 5 1HH1 ARG 5 7.922 -2.174 -6.163 166 HH22 ARG 5 1HH2 ARG 5 6.765 -3.081 -7.108 167 H ARG 6 H ARG 6 11.182 1.330 -5.929 168 HA ARG 6 HA ARG 6 12.242 -0.532 -7.739 169 HB2 ARG 6 HB2 ARG 6 12.238 -0.108 -4.735 170 HB3 ARG 6 HB1 ARG 6 13.299 -1.293 -5.524 171 HG2 ARG 6 HG2 ARG 6 13.345 1.720 -5.992 172 HG3 ARG 6 HG1 ARG 6 14.355 0.855 -4.841 173 HD2 ARG 6 HD2 ARG 6 15.780 1.059 -6.658 174 HD3 ARG 6 HD1 ARG 6 15.132 -0.580 -6.837 175 HE ARG 6 HE ARG 6 13.638 1.476 -8.267 176 HH11 ARG 6 2HH1 ARG 6 16.405 -0.756 -8.504 177 HH12 ARG 6 2HH2 ARG 6 16.310 -0.831 -10.247 178 HH21 ARG 6 1HH2 ARG 6 13.521 1.277 -10.497 179 HH22 ARG 6 1HH1 ARG 6 14.700 0.325 -11.369 180 H ASP 7 H ASP 7 12.209 -2.841 -7.527 181 HA ASP 7 HA ASP 7 9.479 -3.862 -6.959 182 HB2 ASP 7 HB2 ASP 7 11.663 -4.860 -8.827 183 HB3 ASP 7 HB1 ASP 7 10.020 -5.501 -8.706 184 H SER 8 H SER 8 12.854 -4.369 -6.014 185 HA SER 8 HA SER 8 12.432 -7.081 -5.154 186 HB2 SER 8 HB2 SER 8 14.693 -5.126 -4.653 187 HB3 SER 8 HB1 SER 8 14.706 -6.848 -4.216 188 HG SER 8 HG SER 8 14.407 -7.343 -6.401 189 H GLY 9 H GLY 9 10.480 -6.766 -3.777 190 HA2 GLY 9 HA2 GLY 9 11.055 -6.686 -1.024 191 HA3 GLY 9 HA1 GLY 9 10.457 -5.108 -1.488 192 H TYR 10 H TYR 10 7.093 -6.372 -2.031 193 HA TYR 10 HA TYR 10 8.509 -4.339 -0.621 194 HB2 TYR 10 HB2 TYR 10 8.697 -4.391 -3.502 195 HB3 TYR 10 HB1 TYR 10 7.571 -3.137 -3.100 196 HD1 TYR 10 HD1 TYR 10 8.669 -1.983 -0.549 197 HD2 TYR 10 HD2 TYR 10 10.666 -3.430 -4.072 198 HE1 TYR 10 HE1 TYR 10 10.583 -0.540 -0.036 199 HE2 TYR 10 HE2 TYR 10 12.605 -2.012 -3.544 200 HH TYR 10 HH TYR 10 12.708 0.162 -0.724 201 H GLU 11 H GLU 11 7.145 -2.563 -0.169 202 HA GLU 11 HA GLU 11 4.712 -2.239 -1.598 203 HB2 GLU 11 HB2 GLU 11 4.314 -3.690 0.607 204 HB3 GLU 11 HB1 GLU 11 4.365 -2.143 1.403 205 HG2 GLU 11 HG2 GLU 11 2.620 -2.124 -1.008 206 HG3 GLU 11 HG1 GLU 11 2.206 -3.440 0.073 207 H VAL 12 H VAL 12 5.901 -0.577 -2.414 208 HA VAL 12 HA VAL 12 7.897 0.806 -1.157 209 HB VAL 12 HB VAL 12 6.427 1.158 -3.739 210 HG11 VAL 12 HG11 VAL 12 8.014 2.943 -4.408 211 HG12 VAL 12 HG12 VAL 12 6.943 3.478 -3.151 212 HG13 VAL 12 HG13 VAL 12 8.621 3.018 -2.752 213 HG21 VAL 12 HG21 VAL 12 8.716 0.586 -4.584 214 HG22 VAL 12 HG22 VAL 12 9.310 0.544 -2.923 215 HG23 VAL 12 HG23 VAL 12 8.099 -0.637 -3.473 216 H HIS 13 H HIS 13 4.467 1.744 -1.111 217 HA HIS 13 HA HIS 13 4.928 4.482 -0.773 218 HB2 HIS 13 HB2 HIS 13 2.617 2.720 0.098 219 HB3 HIS 13 HB1 HIS 13 2.659 4.452 0.436 220 HD1 HIS 13 HD1 HIS 13 2.076 2.118 -2.490 221 HD2 HIS 13 HD2 HIS 13 2.575 6.195 -1.615 222 HE1 HIS 13 HE1 HIS 13 1.322 3.397 -4.554 223 H HIS 14 H HIS 14 5.548 1.969 1.535 224 HA HIS 14 HA HIS 14 5.555 3.845 3.831 225 HB2 HIS 14 HB2 HIS 14 6.033 0.851 3.628 226 HB3 HIS 14 HB1 HIS 14 5.847 1.755 5.127 227 HD1 HIS 14 HD1 HIS 14 3.301 3.041 5.328 228 HD2 HIS 14 HD2 HIS 14 3.879 0.040 2.456 229 HE1 HIS 14 HE1 HIS 14 0.983 2.411 4.459 230 H GLN 15 H GLN 15 7.721 3.248 1.414 231 HA GLN 15 HA GLN 15 10.170 3.150 3.062 232 HB2 GLN 15 HB2 GLN 15 9.126 1.158 1.002 233 HB3 GLN 15 HB1 GLN 15 10.804 1.212 1.512 234 HG2 GLN 15 HG2 GLN 15 10.143 0.756 3.853 235 HG3 GLN 15 HG1 GLN 15 8.451 0.667 3.358 236 HE21 GLN 15 HE21 GLN 15 11.505 -1.036 3.415 237 HE22 GLN 15 HE22 GLN 15 10.915 -2.515 2.689 238 H LYS 16 H LYS 16 12.126 3.066 1.427 239 HA LYS 16 HA LYS 16 11.781 5.220 -0.532 240 HB2 LYS 16 HB2 LYS 16 14.206 5.081 -0.776 241 HB3 LYS 16 HB1 LYS 16 13.707 5.342 0.887 242 HG2 LYS 16 HG2 LYS 16 14.301 3.204 1.594 243 HG3 LYS 16 HG1 LYS 16 14.154 2.494 -0.004 244 HD2 LYS 16 HD2 LYS 16 16.394 4.317 0.945 245 HD3 LYS 16 HD1 LYS 16 16.457 2.577 0.749 246 HE2 LYS 16 HE2 LYS 16 16.106 4.603 -1.491 247 HE3 LYS 16 HE1 LYS 16 17.539 3.618 -1.147 248 HZ1 LYS 16 HZ1 LYS 16 16.304 2.616 -2.862 249 HZ2 LYS 16 HZ2 LYS 16 16.153 1.668 -1.531 250 HZ3 LYS 16 HZ3 LYS 16 14.908 2.642 -1.996 251 HN1 NH2 17 H2 NH2 17 11.020 2.068 -2.590 252 HN2 NH2 17 H1 NH2 17 10.395 2.606 -1.046 Start of MODEL 16 1 H1 ACE 0 H1 ACE 0 -11.878 -3.855 -0.664 2 H2 ACE 0 H2 ACE 0 -11.879 -5.525 -1.275 3 H3 ACE 0 H3 ACE 0 -11.132 -4.221 -2.226 4 H ASP 1 H ASP 1 -14.248 -4.796 -0.550 5 HA ASP 1 HA ASP 1 -15.756 -4.094 -3.009 6 HB2 ASP 1 HB2 ASP 1 -16.045 -6.344 -1.814 7 HB3 ASP 1 HB1 ASP 1 -16.825 -5.433 -0.508 8 H ALA 2 H ALA 2 -17.575 -2.730 -2.796 9 HA ALA 2 HA ALA 2 -16.876 -0.311 -2.366 10 HB1 ALA 2 HB1 ALA 2 -19.292 0.383 -2.253 11 HB2 ALA 2 HB2 ALA 2 -18.914 -0.784 -3.527 12 HB3 ALA 2 HB3 ALA 2 -19.716 -1.323 -2.035 13 H GLU 3 H GLU 3 -18.941 -1.759 0.175 14 HA GLU 3 HA GLU 3 -19.164 0.327 1.900 15 HB2 GLU 3 HB2 GLU 3 -19.679 -1.339 3.608 16 HB3 GLU 3 HB1 GLU 3 -20.387 -1.750 2.046 17 HG2 GLU 3 HG2 GLU 3 -18.288 -3.254 1.680 18 HG3 GLU 3 HG1 GLU 3 -17.979 -3.005 3.409 19 H PHE 4 H PHE 4 -16.310 -1.840 1.812 20 HA PHE 4 HA PHE 4 -15.036 -0.125 3.880 21 HB2 PHE 4 HB2 PHE 4 -13.770 -1.960 4.562 22 HB3 PHE 4 HB1 PHE 4 -15.431 -2.514 4.430 23 HD1 PHE 4 HD2 PHE 4 -16.106 -3.947 2.484 24 HD2 PHE 4 HD1 PHE 4 -12.020 -2.868 3.208 25 HE1 PHE 4 HE2 PHE 4 -15.363 -5.890 1.116 26 HE2 PHE 4 HE1 PHE 4 -11.260 -4.789 1.801 27 HZ PHE 4 HZ PHE 4 -12.945 -6.311 0.779 28 H ARG 5 H ARG 5 -14.967 -0.939 0.544 29 HA ARG 5 HA ARG 5 -12.260 -0.009 0.073 30 HB2 ARG 5 HB2 ARG 5 -13.230 -1.797 -1.216 31 HB3 ARG 5 HB1 ARG 5 -14.523 -0.745 -1.797 32 HG2 ARG 5 HG2 ARG 5 -12.576 -1.204 -3.357 33 HG3 ARG 5 HG1 ARG 5 -13.087 0.462 -3.174 34 HD2 ARG 5 HD2 ARG 5 -10.787 -0.599 -1.494 35 HD3 ARG 5 HD1 ARG 5 -10.528 -0.191 -3.182 36 HE ARG 5 HE ARG 5 -10.841 1.682 -1.022 37 HH11 ARG 5 1HH1 ARG 5 -11.339 1.249 -4.511 38 HH12 ARG 5 1HH2 ARG 5 -11.298 2.964 -4.838 39 HH21 ARG 5 2HH2 ARG 5 -10.821 3.930 -1.515 40 HH22 ARG 5 2HH1 ARG 5 -11.017 4.453 -3.173 41 H ARG 6 H ARG 6 -12.954 1.745 1.543 42 HA ARG 6 HA ARG 6 -14.661 3.824 0.526 43 HB2 ARG 6 HB2 ARG 6 -13.041 3.286 3.024 44 HB3 ARG 6 HB1 ARG 6 -13.953 4.793 2.825 45 HG2 ARG 6 HG2 ARG 6 -15.092 1.956 2.845 46 HG3 ARG 6 HG1 ARG 6 -15.101 3.084 4.189 47 HD2 ARG 6 HD2 ARG 6 -17.251 3.256 3.368 48 HD3 ARG 6 HD1 ARG 6 -16.450 4.668 2.684 49 HE ARG 6 HE ARG 6 -16.767 2.116 1.157 50 HH11 ARG 6 2HH1 ARG 6 -17.495 5.608 1.347 51 HH12 ARG 6 2HH2 ARG 6 -18.239 5.618 -0.238 52 HH21 ARG 6 1HH2 ARG 6 -17.694 2.224 -0.878 53 HH22 ARG 6 1HH1 ARG 6 -18.352 3.729 -1.479 54 H ASP 7 H ASP 7 -14.119 5.924 0.249 55 HA ASP 7 HA ASP 7 -11.569 6.447 -1.080 56 HB2 ASP 7 HB2 ASP 7 -13.802 7.000 -2.033 57 HB3 ASP 7 HB1 ASP 7 -14.115 8.061 -0.662 58 H SER 8 H SER 8 -12.803 6.847 2.100 59 HA SER 8 HA SER 8 -12.122 9.460 2.705 60 HB2 SER 8 HB2 SER 8 -12.273 7.041 4.544 61 HB3 SER 8 HB1 SER 8 -12.386 8.746 5.045 62 HG SER 8 HG SER 8 -14.440 7.833 4.713 63 H GLY 9 H GLY 9 -9.762 7.017 2.084 64 HA2 GLY 9 HA2 GLY 9 -7.711 8.437 3.713 65 HA3 GLY 9 HA1 GLY 9 -7.828 6.682 3.603 66 H TYR 10 H TYR 10 -6.304 6.640 0.340 67 HA TYR 10 HA TYR 10 -6.478 5.273 2.861 68 HB2 TYR 10 HB2 TYR 10 -8.753 5.380 1.069 69 HB3 TYR 10 HB1 TYR 10 -8.034 3.813 0.916 70 HD1 TYR 10 HD1 TYR 10 -7.227 2.920 3.492 71 HD2 TYR 10 HD2 TYR 10 -10.603 5.345 2.421 72 HE1 TYR 10 HE1 TYR 10 -8.402 2.144 5.505 73 HE2 TYR 10 HE2 TYR 10 -11.795 4.587 4.420 74 HH TYR 10 HH TYR 10 -10.363 2.227 6.728 75 H GLU 11 H GLU 11 -5.678 3.159 2.700 76 HA GLU 11 HA GLU 11 -5.244 2.069 0.069 77 HB2 GLU 11 HB2 GLU 11 -2.979 2.936 0.872 78 HB3 GLU 11 HB1 GLU 11 -3.109 1.792 2.211 79 HG2 GLU 11 HG2 GLU 11 -3.491 -0.012 0.354 80 HG3 GLU 11 HG1 GLU 11 -2.922 1.212 -0.782 81 H VAL 12 H VAL 12 -7.218 1.184 0.596 82 HA VAL 12 HA VAL 12 -7.979 0.013 2.989 83 HB VAL 12 HB VAL 12 -9.017 -0.238 0.157 84 HG11 VAL 12 HG11 VAL 12 -11.085 -1.269 1.111 85 HG12 VAL 12 HG12 VAL 12 -9.715 -2.327 1.222 86 HG13 VAL 12 HG13 VAL 12 -10.260 -1.435 2.667 87 HG21 VAL 12 HG21 VAL 12 -10.116 1.094 2.683 88 HG22 VAL 12 HG22 VAL 12 -9.253 1.930 1.376 89 HG23 VAL 12 HG23 VAL 12 -10.809 1.195 1.049 90 H HIS 13 H HIS 13 -5.896 -1.423 0.513 91 HA HIS 13 HA HIS 13 -6.570 -4.107 1.063 92 HB2 HIS 13 HB2 HIS 13 -3.876 -2.954 0.253 93 HB3 HIS 13 HB1 HIS 13 -4.310 -4.667 0.178 94 HD1 HIS 13 HD1 HIS 13 -7.273 -4.155 -1.123 95 HD2 HIS 13 HD2 HIS 13 -3.574 -2.595 -2.358 96 HE1 HIS 13 HE1 HIS 13 -7.547 -3.483 -3.563 97 H HIS 14 H HIS 14 -4.724 -1.816 3.004 98 HA HIS 14 HA HIS 14 -3.804 -3.955 4.820 99 HB2 HIS 14 HB2 HIS 14 -3.581 -0.949 4.964 100 HB3 HIS 14 HB1 HIS 14 -2.903 -2.064 6.150 101 HD1 HIS 14 HD1 HIS 14 -1.144 -3.992 4.883 102 HD2 HIS 14 HD2 HIS 14 -1.903 -0.261 3.138 103 HE1 HIS 14 HE1 HIS 14 0.755 -3.563 3.230 104 H GLN 15 H GLN 15 -6.485 -1.567 4.565 105 HA GLN 15 HA GLN 15 -7.312 -1.838 7.252 106 HB2 GLN 15 HB2 GLN 15 -8.084 -0.151 5.465 107 HB3 GLN 15 HB1 GLN 15 -9.115 -1.447 4.866 108 HG2 GLN 15 HG2 GLN 15 -10.469 -0.159 6.293 109 HG3 GLN 15 HG1 GLN 15 -10.099 -1.630 7.198 110 HE21 GLN 15 HE21 GLN 15 -8.498 -1.461 9.003 111 HE22 GLN 15 HE22 GLN 15 -8.172 0.104 9.711 112 H LYS 16 H LYS 16 -8.160 -3.601 4.246 113 HA LYS 16 HA LYS 16 -8.301 -6.098 5.707 114 HB2 LYS 16 HB2 LYS 16 -10.650 -5.062 5.858 115 HB3 LYS 16 HB1 LYS 16 -10.726 -5.215 4.108 116 HG2 LYS 16 HG2 LYS 16 -10.196 -7.699 4.415 117 HG3 LYS 16 HG1 LYS 16 -10.370 -7.451 6.155 118 HD2 LYS 16 HD2 LYS 16 -12.691 -6.772 5.875 119 HD3 LYS 16 HD1 LYS 16 -12.527 -6.793 4.102 120 HE2 LYS 16 HE2 LYS 16 -12.056 -9.188 4.122 121 HE3 LYS 16 HE1 LYS 16 -12.119 -9.216 5.897 122 HZ1 LYS 16 HZ1 LYS 16 -14.404 -8.571 5.754 123 HZ2 LYS 16 HZ2 LYS 16 -14.341 -8.529 4.115 124 HZ3 LYS 16 HZ3 LYS 16 -14.153 -9.962 4.906 125 HN1 NH2 17 H2 NH2 17 -7.329 -7.584 2.659 126 HN2 NH2 17 H1 NH2 17 -7.579 -7.745 4.385 127 H1 ACE 0 H1 ACE 0 9.897 7.969 -6.684 128 H2 ACE 0 H2 ACE 0 8.502 8.180 -7.765 129 H3 ACE 0 H3 ACE 0 9.002 6.546 -7.266 130 H ASP 1 H ASP 1 11.275 5.890 -7.897 131 HA ASP 1 HA ASP 1 11.905 6.693 -10.651 132 HB2 ASP 1 HB2 ASP 1 13.027 8.317 -8.964 133 HB3 ASP 1 HB1 ASP 1 13.991 6.913 -8.467 134 H ALA 2 H ALA 2 13.058 5.129 -11.719 135 HA ALA 2 HA ALA 2 12.682 2.463 -11.104 136 HB1 ALA 2 HB1 ALA 2 13.100 3.359 -13.350 137 HB2 ALA 2 HB2 ALA 2 14.781 3.746 -12.896 138 HB3 ALA 2 HB3 ALA 2 14.247 2.057 -12.972 139 H GLU 3 H GLU 3 15.363 4.436 -9.921 140 HA GLU 3 HA GLU 3 17.271 2.372 -9.531 141 HB2 GLU 3 HB2 GLU 3 16.877 4.818 -7.760 142 HB3 GLU 3 HB1 GLU 3 18.345 3.848 -7.982 143 HG2 GLU 3 HG2 GLU 3 18.186 4.516 -10.486 144 HG3 GLU 3 HG1 GLU 3 16.978 5.673 -9.936 145 H PHE 4 H PHE 4 14.607 3.534 -7.472 146 HA PHE 4 HA PHE 4 15.105 1.273 -5.591 147 HB2 PHE 4 HB2 PHE 4 14.667 2.674 -3.786 148 HB3 PHE 4 HB1 PHE 4 15.728 3.606 -4.828 149 HD1 PHE 4 HD2 PHE 4 14.523 5.252 -6.521 150 HD2 PHE 4 HD1 PHE 4 12.650 3.575 -3.029 151 HE1 PHE 4 HE2 PHE 4 12.811 7.059 -6.561 152 HE2 PHE 4 HE1 PHE 4 10.990 5.438 -3.033 153 HZ PHE 4 HZ PHE 4 11.051 7.141 -4.830 154 H ARG 5 H ARG 5 12.841 2.574 -7.754 155 HA ARG 5 HA ARG 5 10.486 1.314 -6.545 156 HB2 ARG 5 HB2 ARG 5 11.037 2.683 -9.188 157 HB3 ARG 5 HB1 ARG 5 9.516 1.876 -8.835 158 HG2 ARG 5 HG2 ARG 5 10.683 4.254 -7.325 159 HG3 ARG 5 HG1 ARG 5 9.326 4.269 -8.447 160 HD2 ARG 5 HD2 ARG 5 9.483 3.032 -5.708 161 HD3 ARG 5 HD1 ARG 5 8.441 4.356 -6.195 162 HE ARG 5 HE ARG 5 8.118 1.470 -6.656 163 HH11 ARG 5 2HH1 ARG 5 6.735 4.659 -7.422 164 HH12 ARG 5 2HH2 ARG 5 5.373 3.955 -8.260 165 HH21 ARG 5 1HH1 ARG 5 6.405 0.639 -7.770 166 HH22 ARG 5 1HH2 ARG 5 5.180 1.687 -8.445 167 H ARG 6 H ARG 6 11.536 -0.600 -6.169 168 HA ARG 6 HA ARG 6 12.426 -2.263 -8.426 169 HB2 ARG 6 HB2 ARG 6 13.259 -1.840 -5.537 170 HB3 ARG 6 HB1 ARG 6 13.859 -3.208 -6.485 171 HG2 ARG 6 HG2 ARG 6 14.113 -0.359 -7.488 172 HG3 ARG 6 HG1 ARG 6 15.295 -1.063 -6.376 173 HD2 ARG 6 HD2 ARG 6 15.982 -2.706 -7.851 174 HD3 ARG 6 HD1 ARG 6 14.535 -2.584 -8.876 175 HE ARG 6 HE ARG 6 15.528 -0.155 -9.217 176 HH11 ARG 6 1HH2 ARG 6 17.167 -3.303 -9.424 177 HH12 ARG 6 1HH1 ARG 6 18.345 -2.732 -10.581 178 HH21 ARG 6 2HH1 ARG 6 17.077 0.538 -10.710 179 HH22 ARG 6 2HH2 ARG 6 18.292 -0.567 -11.304 180 H ASP 7 H ASP 7 12.399 -4.598 -8.041 181 HA ASP 7 HA ASP 7 10.028 -5.770 -6.878 182 HB2 ASP 7 HB2 ASP 7 11.058 -7.836 -7.507 183 HB3 ASP 7 HB1 ASP 7 11.395 -6.687 -8.807 184 H SER 8 H SER 8 13.048 -4.742 -5.710 185 HA SER 8 HA SER 8 13.946 -6.649 -4.056 186 HB2 SER 8 HB2 SER 8 14.286 -3.640 -3.905 187 HB3 SER 8 HB1 SER 8 15.350 -4.813 -3.102 188 HG SER 8 HG SER 8 16.158 -4.213 -5.125 189 H GLY 9 H GLY 9 11.081 -5.045 -3.193 190 HA2 GLY 9 HA2 GLY 9 11.384 -6.000 -0.392 191 HA3 GLY 9 HA1 GLY 9 10.657 -4.434 -0.743 192 H TYR 10 H TYR 10 7.625 -5.900 -2.110 193 HA TYR 10 HA TYR 10 8.714 -3.744 -0.583 194 HB2 TYR 10 HB2 TYR 10 9.296 -3.966 -3.441 195 HB3 TYR 10 HB1 TYR 10 8.183 -2.655 -3.203 196 HD1 TYR 10 HD1 TYR 10 9.073 -1.590 -0.517 197 HD2 TYR 10 HD2 TYR 10 11.306 -2.911 -3.941 198 HE1 TYR 10 HE1 TYR 10 10.970 -0.189 0.195 199 HE2 TYR 10 HE2 TYR 10 13.185 -1.487 -3.273 200 HH TYR 10 HH TYR 10 14.003 0.010 -1.736 201 H GLU 11 H GLU 11 7.369 -2.029 -0.370 202 HA GLU 11 HA GLU 11 5.371 -1.612 -2.324 203 HB2 GLU 11 HB2 GLU 11 4.174 -2.955 -0.441 204 HB3 GLU 11 HB1 GLU 11 4.406 -1.514 0.533 205 HG2 GLU 11 HG2 GLU 11 3.357 -0.347 -1.676 206 HG3 GLU 11 HG1 GLU 11 2.661 -1.961 -1.879 207 H VAL 12 H VAL 12 7.133 -0.170 -2.668 208 HA VAL 12 HA VAL 12 8.819 1.029 -1.073 209 HB VAL 12 HB VAL 12 7.687 2.149 -3.653 210 HG11 VAL 12 HG11 VAL 12 10.134 3.023 -2.053 211 HG12 VAL 12 HG12 VAL 12 9.938 3.368 -3.764 212 HG13 VAL 12 HG13 VAL 12 8.784 4.043 -2.621 213 HG21 VAL 12 HG21 VAL 12 8.857 -0.124 -3.669 214 HG22 VAL 12 HG22 VAL 12 9.610 1.110 -4.668 215 HG23 VAL 12 HG23 VAL 12 10.314 0.710 -3.095 216 H HIS 13 H HIS 13 5.680 2.590 -1.825 217 HA HIS 13 HA HIS 13 6.423 5.096 -0.903 218 HB2 HIS 13 HB2 HIS 13 4.390 4.482 -2.274 219 HB3 HIS 13 HB1 HIS 13 3.591 3.986 -0.781 220 HD1 HIS 13 HD1 HIS 13 3.190 6.056 1.036 221 HD2 HIS 13 HD2 HIS 13 4.642 7.131 -2.747 222 HE1 HIS 13 HE1 HIS 13 2.999 8.582 0.871 223 H HIS 14 H HIS 14 5.603 2.294 1.082 224 HA HIS 14 HA HIS 14 6.366 3.874 3.385 225 HB2 HIS 14 HB2 HIS 14 4.437 3.632 4.733 226 HB3 HIS 14 HB1 HIS 14 3.919 4.336 3.224 227 HD1 HIS 14 HD1 HIS 14 3.135 1.550 5.527 228 HD2 HIS 14 HD2 HIS 14 2.709 2.403 1.436 229 HE1 HIS 14 HE1 HIS 14 1.349 -0.034 4.637 230 H GLN 15 H GLN 15 6.563 0.938 1.789 231 HA GLN 15 HA GLN 15 7.273 -0.457 4.301 232 HB2 GLN 15 HB2 GLN 15 6.147 -1.747 1.808 233 HB3 GLN 15 HB1 GLN 15 6.580 -2.532 3.311 234 HG2 GLN 15 HG2 GLN 15 4.840 -1.035 4.461 235 HG3 GLN 15 HG1 GLN 15 4.250 -0.641 2.844 236 HE21 GLN 15 HE22 GLN 15 2.981 -2.174 5.138 237 HE22 GLN 15 HE21 GLN 15 2.553 -3.728 4.454 238 H LYS 16 H LYS 16 8.815 -2.080 4.109 239 HA LYS 16 HA LYS 16 11.188 -1.055 2.883 240 HB2 LYS 16 HB2 LYS 16 10.510 -3.342 4.771 241 HB3 LYS 16 HB1 LYS 16 12.165 -2.947 4.303 242 HG2 LYS 16 HG2 LYS 16 12.163 -0.880 5.417 243 HG3 LYS 16 HG1 LYS 16 10.408 -0.751 5.427 244 HD2 LYS 16 HD2 LYS 16 11.287 -1.193 7.661 245 HD3 LYS 16 HD1 LYS 16 10.189 -2.463 7.117 246 HE2 LYS 16 HE2 LYS 16 12.107 -3.916 6.606 247 HE3 LYS 16 HE1 LYS 16 13.225 -2.616 7.063 248 HZ1 LYS 16 HZ1 LYS 16 11.287 -3.936 8.823 249 HZ2 LYS 16 HZ2 LYS 16 12.924 -4.095 8.870 250 HZ3 LYS 16 HZ3 LYS 16 12.226 -2.657 9.255 251 HN1 NH2 17 H2 NH2 17 12.260 -3.658 0.657 252 HN2 NH2 17 H1 NH2 17 12.802 -2.379 1.721 Start of MODEL 17 1 H1 ACE 0 H1 ACE 0 -8.368 -5.190 -0.498 2 H2 ACE 0 H2 ACE 0 -7.883 -5.957 -2.028 3 H3 ACE 0 H3 ACE 0 -8.894 -4.497 -2.053 4 H ASP 1 H ASP 1 -11.098 -4.657 -1.159 5 HA ASP 1 HA ASP 1 -12.551 -6.899 -2.072 6 HB2 ASP 1 HB2 ASP 1 -11.434 -7.538 0.377 7 HB3 ASP 1 HB1 ASP 1 -12.931 -6.791 0.890 8 H ALA 2 H ALA 2 -14.948 -6.517 -1.753 9 HA ALA 2 HA ALA 2 -15.632 -3.813 -2.070 10 HB1 ALA 2 HB1 ALA 2 -17.025 -5.594 -2.924 11 HB2 ALA 2 HB2 ALA 2 -17.355 -6.192 -1.283 12 HB3 ALA 2 HB3 ALA 2 -17.978 -4.620 -1.786 13 H GLU 3 H GLU 3 -15.852 -5.855 0.850 14 HA GLU 3 HA GLU 3 -17.030 -3.907 2.550 15 HB2 GLU 3 HB2 GLU 3 -16.502 -5.504 4.328 16 HB3 GLU 3 HB1 GLU 3 -17.164 -6.322 2.908 17 HG2 GLU 3 HG2 GLU 3 -14.713 -6.758 2.211 18 HG3 GLU 3 HG1 GLU 3 -14.268 -6.247 3.846 19 H PHE 4 H PHE 4 -13.820 -4.017 1.383 20 HA PHE 4 HA PHE 4 -12.954 -2.141 3.544 21 HB2 PHE 4 HB2 PHE 4 -11.268 -3.572 1.489 22 HB3 PHE 4 HB1 PHE 4 -10.709 -2.632 2.885 23 HD1 PHE 4 HD1 PHE 4 -12.209 -3.579 5.144 24 HD2 PHE 4 HD2 PHE 4 -10.786 -5.783 1.744 25 HE1 PHE 4 HE1 PHE 4 -12.174 -5.655 6.509 26 HE2 PHE 4 HE2 PHE 4 -10.812 -7.876 3.079 27 HZ PHE 4 HZ PHE 4 -11.473 -7.815 5.452 28 H ARG 5 H ARG 5 -13.697 -2.456 0.150 29 HA ARG 5 HA ARG 5 -12.753 0.189 -0.605 30 HB2 ARG 5 HB2 ARG 5 -14.494 -1.896 -1.951 31 HB3 ARG 5 HB1 ARG 5 -14.170 -0.322 -2.650 32 HG2 ARG 5 HG2 ARG 5 -12.133 -2.511 -2.146 33 HG3 ARG 5 HG1 ARG 5 -12.715 -1.871 -3.679 34 HD2 ARG 5 HD2 ARG 5 -10.885 -0.505 -1.724 35 HD3 ARG 5 HD1 ARG 5 -10.546 -1.058 -3.366 36 HE ARG 5 HE ARG 5 -12.624 1.010 -2.882 37 HH11 ARG 5 1HH1 ARG 5 -9.447 0.277 -4.306 38 HH12 ARG 5 1HH2 ARG 5 -9.417 1.772 -5.211 39 HH21 ARG 5 2HH2 ARG 5 -12.518 2.903 -4.034 40 HH22 ARG 5 2HH1 ARG 5 -11.143 3.253 -5.057 41 H ARG 6 H ARG 6 -14.077 0.301 1.733 42 HA ARG 6 HA ARG 6 -16.792 1.174 1.595 43 HB2 ARG 6 HB2 ARG 6 -14.553 1.628 3.588 44 HB3 ARG 6 HB1 ARG 6 -16.256 1.918 3.908 45 HG2 ARG 6 HG2 ARG 6 -14.997 -0.776 3.333 46 HG3 ARG 6 HG1 ARG 6 -15.421 -0.164 4.921 47 HD2 ARG 6 HD2 ARG 6 -17.163 -1.612 4.404 48 HD3 ARG 6 HD1 ARG 6 -17.820 0.009 4.126 49 HE ARG 6 HE ARG 6 -16.681 -1.426 1.803 50 HH11 ARG 6 2HH2 ARG 6 -19.647 -0.739 3.637 51 HH12 ARG 6 2HH1 ARG 6 -20.682 -0.989 2.252 52 HH21 ARG 6 1HH2 ARG 6 -18.073 -1.705 0.031 53 HH22 ARG 6 1HH1 ARG 6 -19.802 -1.542 0.242 54 H ASP 7 H ASP 7 -17.078 3.515 2.648 55 HA ASP 7 HA ASP 7 -16.996 5.086 0.458 56 HB2 ASP 7 HB2 ASP 7 -18.524 5.288 2.376 57 HB3 ASP 7 HB1 ASP 7 -17.221 5.983 3.357 58 H SER 8 H SER 8 -14.665 5.441 3.205 59 HA SER 8 HA SER 8 -13.003 7.286 1.596 60 HB2 SER 8 HB2 SER 8 -14.386 7.762 4.263 61 HB3 SER 8 HB1 SER 8 -12.964 8.693 3.747 62 HG SER 8 HG SER 8 -15.449 8.480 2.407 63 H GLY 9 H GLY 9 -10.847 7.449 2.249 64 HA2 GLY 9 HA2 GLY 9 -9.658 6.796 4.657 65 HA3 GLY 9 HA1 GLY 9 -9.668 5.324 3.718 66 H TYR 10 H TYR 10 -7.094 6.606 1.536 67 HA TYR 10 HA TYR 10 -7.427 4.557 3.484 68 HB2 TYR 10 HB2 TYR 10 -9.319 4.629 1.295 69 HB3 TYR 10 HB1 TYR 10 -8.173 3.378 0.934 70 HD1 TYR 10 HD1 TYR 10 -7.499 2.158 3.532 71 HD2 TYR 10 HD2 TYR 10 -11.252 3.715 2.117 72 HE1 TYR 10 HE1 TYR 10 -8.676 0.740 5.143 73 HE2 TYR 10 HE2 TYR 10 -12.453 2.213 3.661 74 HH TYR 10 HH TYR 10 -12.268 0.648 5.339 75 H GLU 11 H GLU 11 -5.933 2.912 3.131 76 HA GLU 11 HA GLU 11 -5.142 2.506 0.384 77 HB2 GLU 11 HB2 GLU 11 -3.154 3.568 1.606 78 HB3 GLU 11 HB1 GLU 11 -3.088 2.084 2.565 79 HG2 GLU 11 HG2 GLU 11 -3.190 0.892 0.205 80 HG3 GLU 11 HG1 GLU 11 -2.694 2.464 -0.431 81 H VAL 12 H VAL 12 -6.774 1.012 0.369 82 HA VAL 12 HA VAL 12 -7.595 -0.699 2.389 83 HB VAL 12 HB VAL 12 -8.001 -0.572 -0.604 84 HG11 VAL 12 HG11 VAL 12 -9.201 -2.625 1.270 85 HG12 VAL 12 HG12 VAL 12 -9.928 -2.191 -0.299 86 HG13 VAL 12 HG13 VAL 12 -8.322 -2.919 -0.228 87 HG21 VAL 12 HG21 VAL 12 -9.704 -0.094 1.869 88 HG22 VAL 12 HG22 VAL 12 -9.014 1.140 0.791 89 HG23 VAL 12 HG23 VAL 12 -10.289 0.079 0.199 90 H HIS 13 H HIS 13 -4.899 -1.120 0.293 91 HA HIS 13 HA HIS 13 -4.649 -3.899 0.281 92 HB2 HIS 13 HB2 HIS 13 -3.282 -2.593 -1.130 93 HB3 HIS 13 HB1 HIS 13 -2.835 -1.490 0.167 94 HD1 HIS 13 HD1 HIS 13 -0.332 -1.574 0.215 95 HD2 HIS 13 HD2 HIS 13 -2.135 -5.361 0.019 96 HE1 HIS 13 HE1 HIS 13 1.548 -3.274 0.361 97 H HIS 14 H HIS 14 -3.807 -1.495 2.815 98 HA HIS 14 HA HIS 14 -2.761 -3.619 4.560 99 HB2 HIS 14 HB2 HIS 14 -3.184 -0.651 5.013 100 HB3 HIS 14 HB1 HIS 14 -2.405 -1.761 6.148 101 HD1 HIS 14 HD1 HIS 14 -0.412 -3.342 4.446 102 HD2 HIS 14 HD2 HIS 14 -1.433 0.647 3.647 103 HE1 HIS 14 HE1 HIS 14 1.363 -2.442 2.850 104 H GLN 15 H GLN 15 -5.929 -2.209 3.902 105 HA GLN 15 HA GLN 15 -7.010 -2.771 6.473 106 HB2 GLN 15 HB2 GLN 15 -7.921 -1.246 4.602 107 HB3 GLN 15 HB1 GLN 15 -8.505 -2.727 3.855 108 HG2 GLN 15 HG2 GLN 15 -10.305 -1.827 5.153 109 HG3 GLN 15 HG1 GLN 15 -9.744 -3.289 5.945 110 HE21 GLN 15 HE21 GLN 15 -11.021 -2.212 7.764 111 HE22 GLN 15 HE22 GLN 15 -10.132 -1.141 8.821 112 H LYS 16 H LYS 16 -6.821 -4.610 3.399 113 HA LYS 16 HA LYS 16 -8.069 -6.967 4.624 114 HB2 LYS 16 HB2 LYS 16 -8.416 -6.334 2.266 115 HB3 LYS 16 HB1 LYS 16 -6.697 -6.551 1.946 116 HG2 LYS 16 HG2 LYS 16 -6.835 -8.919 2.463 117 HG3 LYS 16 HG1 LYS 16 -8.506 -8.747 3.057 118 HD2 LYS 16 HD2 LYS 16 -9.167 -8.013 0.759 119 HD3 LYS 16 HD1 LYS 16 -7.532 -8.399 0.189 120 HE2 LYS 16 HE2 LYS 16 -9.602 -10.291 1.359 121 HE3 LYS 16 HE1 LYS 16 -9.038 -10.249 -0.317 122 HZ1 LYS 16 HZ1 LYS 16 -6.866 -10.898 0.506 123 HZ2 LYS 16 HZ2 LYS 16 -7.440 -10.950 2.046 124 HZ3 LYS 16 HZ3 LYS 16 -8.019 -12.003 0.931 125 HN1 NH2 17 H2 NH2 17 -3.970 -7.023 4.909 126 HN2 NH2 17 H1 NH2 17 -4.791 -5.635 4.222 127 H1 ACE 0 H1 ACE 0 14.815 0.694 -14.507 128 H2 ACE 0 H2 ACE 0 14.800 2.460 -14.661 129 H3 ACE 0 H3 ACE 0 16.336 1.574 -14.760 130 H ASP 1 H ASP 1 13.558 2.127 -12.525 131 HA ASP 1 HA ASP 1 15.269 2.714 -10.261 132 HB2 ASP 1 HB2 ASP 1 12.279 2.269 -10.647 133 HB3 ASP 1 HB1 ASP 1 13.000 2.603 -9.076 134 H ALA 2 H ALA 2 14.160 -0.181 -11.612 135 HA ALA 2 HA ALA 2 13.236 -1.922 -9.906 136 HB1 ALA 2 HB1 ALA 2 14.699 -3.648 -11.120 137 HB2 ALA 2 HB2 ALA 2 13.741 -2.542 -12.132 138 HB3 ALA 2 HB3 ALA 2 15.482 -2.268 -11.904 139 H GLU 3 H GLU 3 16.710 -1.060 -9.779 140 HA GLU 3 HA GLU 3 17.626 -3.036 -8.059 141 HB2 GLU 3 HB2 GLU 3 19.440 -1.462 -7.543 142 HB3 GLU 3 HB1 GLU 3 19.085 -1.567 -9.267 143 HG2 GLU 3 HG2 GLU 3 17.671 0.543 -9.018 144 HG3 GLU 3 HG1 GLU 3 18.296 0.678 -7.362 145 H PHE 4 H PHE 4 15.846 -0.061 -7.129 146 HA PHE 4 HA PHE 4 15.807 -1.136 -4.342 147 HB2 PHE 4 HB2 PHE 4 15.599 1.038 -3.521 148 HB3 PHE 4 HB1 PHE 4 16.937 1.071 -4.661 149 HD1 PHE 4 HD1 PHE 4 13.434 2.014 -4.076 150 HD2 PHE 4 HD2 PHE 4 16.736 2.274 -6.790 151 HE1 PHE 4 HE1 PHE 4 12.280 3.864 -5.281 152 HE2 PHE 4 HE2 PHE 4 15.612 4.134 -8.004 153 HZ PHE 4 HZ PHE 4 13.359 4.913 -7.256 154 H ARG 5 H ARG 5 13.902 -0.174 -7.153 155 HA ARG 5 HA ARG 5 11.364 -0.841 -5.826 156 HB2 ARG 5 HB2 ARG 5 12.184 -0.155 -8.653 157 HB3 ARG 5 HB1 ARG 5 10.585 -0.791 -8.284 158 HG2 ARG 5 HG2 ARG 5 11.784 1.776 -7.174 159 HG3 ARG 5 HG1 ARG 5 10.553 1.639 -8.422 160 HD2 ARG 5 HD2 ARG 5 10.284 0.959 -5.477 161 HD3 ARG 5 HD1 ARG 5 9.455 2.232 -6.342 162 HE ARG 5 HE ARG 5 8.830 -0.629 -6.324 163 HH11 ARG 5 2HH1 ARG 5 8.117 2.493 -7.885 164 HH12 ARG 5 2HH2 ARG 5 6.630 1.903 -8.586 165 HH21 ARG 5 1HH1 ARG 5 6.880 -1.310 -7.236 166 HH22 ARG 5 1HH2 ARG 5 5.945 -0.217 -8.228 167 H ARG 6 H ARG 6 12.727 -2.655 -4.999 168 HA ARG 6 HA ARG 6 13.343 -4.938 -6.569 169 HB2 ARG 6 HB2 ARG 6 13.021 -4.238 -3.640 170 HB3 ARG 6 HB1 ARG 6 13.514 -5.863 -4.126 171 HG2 ARG 6 HG2 ARG 6 15.013 -3.288 -4.802 172 HG3 ARG 6 HG1 ARG 6 15.302 -4.267 -3.375 173 HD2 ARG 6 HD2 ARG 6 16.963 -5.009 -4.820 174 HD3 ARG 6 HD1 ARG 6 15.710 -6.246 -4.973 175 HE ARG 6 HE ARG 6 15.426 -4.140 -6.919 176 HH11 ARG 6 2HH1 ARG 6 17.318 -7.074 -6.263 177 HH12 ARG 6 2HH2 ARG 6 17.650 -7.350 -7.958 178 HH21 ARG 6 1HH2 ARG 6 15.858 -4.552 -9.080 179 HH22 ARG 6 1HH1 ARG 6 16.831 -5.929 -9.544 180 H ASP 7 H ASP 7 12.019 -6.661 -7.115 181 HA ASP 7 HA ASP 7 9.218 -6.742 -6.396 182 HB2 ASP 7 HB2 ASP 7 11.092 -8.830 -7.592 183 HB3 ASP 7 HB1 ASP 7 9.349 -9.052 -7.387 184 H SER 8 H SER 8 12.153 -7.847 -4.830 185 HA SER 8 HA SER 8 11.203 -10.006 -3.365 186 HB2 SER 8 HB2 SER 8 13.438 -8.011 -2.961 187 HB3 SER 8 HB1 SER 8 13.161 -9.339 -1.817 188 HG SER 8 HG SER 8 14.617 -9.923 -3.460 189 H GLY 9 H GLY 9 10.113 -6.754 -2.919 190 HA2 GLY 9 HA2 GLY 9 9.062 -7.509 -0.228 191 HA3 GLY 9 HA1 GLY 9 9.350 -5.844 -0.728 192 H TYR 10 H TYR 10 6.326 -5.787 -2.681 193 HA TYR 10 HA TYR 10 7.625 -4.453 -0.492 194 HB2 TYR 10 HB2 TYR 10 8.954 -4.617 -3.027 195 HB3 TYR 10 HB1 TYR 10 8.298 -3.023 -2.937 196 HD1 TYR 10 HD1 TYR 10 8.659 -2.075 -0.213 197 HD2 TYR 10 HD2 TYR 10 11.163 -4.709 -2.508 198 HE1 TYR 10 HE1 TYR 10 10.617 -1.364 1.105 199 HE2 TYR 10 HE2 TYR 10 13.125 -4.003 -1.193 200 HH TYR 10 HH TYR 10 12.864 -1.620 1.474 201 H GLU 11 H GLU 11 6.951 -2.301 -0.303 202 HA GLU 11 HA GLU 11 5.427 -1.081 -2.439 203 HB2 GLU 11 HB2 GLU 11 3.739 -2.123 -0.847 204 HB3 GLU 11 HB1 GLU 11 4.394 -1.083 0.417 205 HG2 GLU 11 HG2 GLU 11 3.921 0.876 -1.246 206 HG3 GLU 11 HG1 GLU 11 2.940 -0.299 -2.134 207 H VAL 12 H VAL 12 7.597 -0.279 -2.556 208 HA VAL 12 HA VAL 12 9.295 0.556 -0.630 209 HB VAL 12 HB VAL 12 8.956 1.267 -3.535 210 HG11 VAL 12 HG11 VAL 12 11.188 2.251 -1.732 211 HG12 VAL 12 HG12 VAL 12 11.258 2.220 -3.512 212 HG13 VAL 12 HG13 VAL 12 10.080 3.245 -2.698 213 HG21 VAL 12 HG21 VAL 12 9.696 -1.016 -2.878 214 HG22 VAL 12 HG22 VAL 12 10.968 -0.143 -3.722 215 HG23 VAL 12 HG23 VAL 12 11.051 -0.312 -1.960 216 H HIS 13 H HIS 13 6.597 2.490 -1.892 217 HA HIS 13 HA HIS 13 7.602 4.988 -1.155 218 HB2 HIS 13 HB2 HIS 13 5.700 4.638 -2.684 219 HB3 HIS 13 HB1 HIS 13 4.713 4.037 -1.348 220 HD1 HIS 13 HD1 HIS 13 6.507 7.337 -2.364 221 HD2 HIS 13 HD2 HIS 13 3.430 5.840 0.063 222 HE1 HIS 13 HE1 HIS 13 5.326 9.364 -1.362 223 H HIS 14 H HIS 14 6.349 2.489 0.992 224 HA HIS 14 HA HIS 14 7.149 4.138 3.161 225 HB2 HIS 14 HB2 HIS 14 5.183 4.563 4.356 226 HB3 HIS 14 HB1 HIS 14 4.862 5.132 2.738 227 HD1 HIS 14 HD1 HIS 14 3.104 3.454 5.296 228 HD2 HIS 14 HD2 HIS 14 3.623 2.821 1.174 229 HE1 HIS 14 HE1 HIS 14 1.143 2.030 4.524 230 H GLN 15 H GLN 15 6.321 1.007 1.995 231 HA GLN 15 HA GLN 15 6.653 -0.147 4.705 232 HB2 GLN 15 HB2 GLN 15 5.687 -1.453 2.164 233 HB3 GLN 15 HB1 GLN 15 5.667 -2.159 3.773 234 HG2 GLN 15 HG2 GLN 15 3.960 0.187 2.846 235 HG3 GLN 15 HG1 GLN 15 3.433 -1.476 2.982 236 HE21 GLN 15 HE22 GLN 15 1.727 -0.522 4.444 237 HE22 GLN 15 HE21 GLN 15 2.143 -0.288 6.125 238 H LYS 16 H LYS 16 8.059 -1.846 5.022 239 HA LYS 16 HA LYS 16 10.552 -1.634 3.581 240 HB2 LYS 16 HB2 LYS 16 9.758 -3.627 5.739 241 HB3 LYS 16 HB1 LYS 16 11.385 -3.230 5.193 242 HG2 LYS 16 HG2 LYS 16 10.984 -0.854 5.972 243 HG3 LYS 16 HG1 LYS 16 9.458 -1.417 6.704 244 HD2 LYS 16 HD2 LYS 16 10.731 -3.046 8.085 245 HD3 LYS 16 HD1 LYS 16 12.225 -2.554 7.281 246 HE2 LYS 16 HE2 LYS 16 12.260 -1.416 9.333 247 HE3 LYS 16 HE1 LYS 16 11.806 -0.198 8.129 248 HZ1 LYS 16 HZ1 LYS 16 9.512 -0.559 8.793 249 HZ2 LYS 16 HZ2 LYS 16 9.996 -1.636 9.936 250 HZ3 LYS 16 HZ3 LYS 16 10.440 -0.057 10.062 251 HN1 NH2 17 H2 NH2 17 8.528 -4.809 2.036 252 HN2 NH2 17 H1 NH2 17 7.729 -3.586 3.003 Start of MODEL 18 1 H1 ACE 0 H1 ACE 0 -11.851 -3.232 -3.847 2 H2 ACE 0 H2 ACE 0 -12.372 -4.937 -3.908 3 H3 ACE 0 H3 ACE 0 -11.557 -4.212 -5.302 4 H ASP 1 H ASP 1 -14.346 -3.300 -3.174 5 HA ASP 1 HA ASP 1 -15.981 -2.825 -5.613 6 HB2 ASP 1 HB2 ASP 1 -16.352 -5.024 -4.358 7 HB3 ASP 1 HB1 ASP 1 -16.974 -4.039 -3.023 8 H ALA 2 H ALA 2 -17.749 -1.377 -5.341 9 HA ALA 2 HA ALA 2 -16.882 1.077 -4.913 10 HB1 ALA 2 HB1 ALA 2 -19.238 1.833 -4.998 11 HB2 ALA 2 HB2 ALA 2 -18.902 0.522 -6.141 12 HB3 ALA 2 HB3 ALA 2 -19.779 0.182 -4.637 13 H GLU 3 H GLU 3 -18.985 -0.499 -2.477 14 HA GLU 3 HA GLU 3 -19.271 1.660 -0.756 15 HB2 GLU 3 HB2 GLU 3 -20.141 0.013 0.800 16 HB3 GLU 3 HB1 GLU 3 -20.634 -0.404 -0.842 17 HG2 GLU 3 HG2 GLU 3 -18.622 -1.990 -0.915 18 HG3 GLU 3 HG1 GLU 3 -18.400 -1.664 0.818 19 H PHE 4 H PHE 4 -16.397 -0.278 -1.044 20 HA PHE 4 HA PHE 4 -15.275 1.182 1.283 21 HB2 PHE 4 HB2 PHE 4 -13.976 -0.717 1.877 22 HB3 PHE 4 HB1 PHE 4 -15.675 -1.172 1.856 23 HD1 PHE 4 HD2 PHE 4 -12.459 -1.416 0.025 24 HD2 PHE 4 HD1 PHE 4 -16.511 -2.802 0.291 25 HE1 PHE 4 HE2 PHE 4 -11.897 -3.338 -1.425 26 HE2 PHE 4 HE1 PHE 4 -15.934 -4.779 -1.107 27 HZ PHE 4 HZ PHE 4 -13.625 -5.065 -1.945 28 H ARG 5 H ARG 5 -15.182 0.651 -2.061 29 HA ARG 5 HA ARG 5 -12.506 1.830 -2.304 30 HB2 ARG 5 HB2 ARG 5 -14.680 1.157 -4.312 31 HB3 ARG 5 HB1 ARG 5 -13.231 2.061 -4.731 32 HG2 ARG 5 HG2 ARG 5 -13.362 -0.804 -3.734 33 HG3 ARG 5 HG1 ARG 5 -12.859 -0.232 -5.322 34 HD2 ARG 5 HD2 ARG 5 -11.382 0.005 -2.697 35 HD3 ARG 5 HD1 ARG 5 -10.903 -0.869 -4.154 36 HE ARG 5 HE ARG 5 -11.272 2.014 -4.502 37 HH11 ARG 5 1HH1 ARG 5 -8.823 -0.473 -3.752 38 HH12 ARG 5 1HH2 ARG 5 -7.512 0.540 -4.312 39 HH21 ARG 5 2HH2 ARG 5 -9.560 3.225 -5.237 40 HH22 ARG 5 2HH1 ARG 5 -7.929 2.600 -5.166 41 H ARG 6 H ARG 6 -13.737 3.139 -0.455 42 HA ARG 6 HA ARG 6 -15.332 5.387 -1.425 43 HB2 ARG 6 HB2 ARG 6 -14.404 4.449 1.305 44 HB3 ARG 6 HB1 ARG 6 -15.460 5.847 1.053 45 HG2 ARG 6 HG2 ARG 6 -16.156 3.022 0.165 46 HG3 ARG 6 HG1 ARG 6 -16.484 3.648 1.774 47 HD2 ARG 6 HD2 ARG 6 -18.497 3.959 0.848 48 HD3 ARG 6 HD1 ARG 6 -17.791 5.545 0.538 49 HE ARG 6 HE ARG 6 -17.367 3.694 -1.651 50 HH11 ARG 6 2HH1 ARG 6 -19.978 5.557 -0.102 51 HH12 ARG 6 2HH2 ARG 6 -20.995 5.500 -1.521 52 HH21 ARG 6 1HH2 ARG 6 -18.714 3.704 -3.486 53 HH22 ARG 6 1HH1 ARG 6 -20.288 4.458 -3.416 54 H ASP 7 H ASP 7 -14.728 7.574 -0.744 55 HA ASP 7 HA ASP 7 -11.963 8.220 -1.227 56 HB2 ASP 7 HB2 ASP 7 -12.726 10.465 -1.004 57 HB3 ASP 7 HB1 ASP 7 -13.860 9.558 -2.002 58 H SER 8 H SER 8 -13.836 7.712 1.694 59 HA SER 8 HA SER 8 -12.561 9.522 3.328 60 HB2 SER 8 HB2 SER 8 -14.024 6.974 4.082 61 HB3 SER 8 HB1 SER 8 -13.622 8.283 5.211 62 HG SER 8 HG SER 8 -15.711 8.512 4.408 63 H GLY 9 H GLY 9 -10.693 7.054 2.105 64 HA2 GLY 9 HA2 GLY 9 -9.069 6.843 4.600 65 HA3 GLY 9 HA1 GLY 9 -9.291 5.535 3.445 66 H TYR 10 H TYR 10 -6.625 6.873 1.456 67 HA TYR 10 HA TYR 10 -7.352 4.676 3.221 68 HB2 TYR 10 HB2 TYR 10 -8.663 5.244 0.687 69 HB3 TYR 10 HB1 TYR 10 -7.648 3.863 0.451 70 HD1 TYR 10 HD1 TYR 10 -7.844 2.219 2.851 71 HD2 TYR 10 HD2 TYR 10 -10.820 4.705 1.021 72 HE1 TYR 10 HE1 TYR 10 -9.591 0.680 3.629 73 HE2 TYR 10 HE2 TYR 10 -12.596 3.170 1.800 74 HH TYR 10 HH TYR 10 -11.857 0.190 3.655 75 H GLU 11 H GLU 11 -6.127 2.882 2.944 76 HA GLU 11 HA GLU 11 -5.036 2.560 0.336 77 HB2 GLU 11 HB2 GLU 11 -3.019 3.136 1.766 78 HB3 GLU 11 HB1 GLU 11 -3.366 1.688 2.716 79 HG2 GLU 11 HG2 GLU 11 -3.337 0.448 0.426 80 HG3 GLU 11 HG1 GLU 11 -2.559 1.908 -0.210 81 H VAL 12 H VAL 12 -6.709 1.256 -0.098 82 HA VAL 12 HA VAL 12 -8.232 -0.266 1.675 83 HB VAL 12 HB VAL 12 -7.867 -0.418 -1.340 84 HG11 VAL 12 HG11 VAL 12 -8.853 -2.550 -0.674 85 HG12 VAL 12 HG12 VAL 12 -10.021 -1.713 0.376 86 HG13 VAL 12 HG13 VAL 12 -10.110 -1.537 -1.386 87 HG21 VAL 12 HG21 VAL 12 -10.128 0.780 0.307 88 HG22 VAL 12 HG22 VAL 12 -8.790 1.731 -0.364 89 HG23 VAL 12 HG23 VAL 12 -9.895 0.898 -1.447 90 H HIS 13 H HIS 13 -5.241 -1.051 0.033 91 HA HIS 13 HA HIS 13 -5.409 -3.809 -0.003 92 HB2 HIS 13 HB2 HIS 13 -3.663 -2.599 -1.204 93 HB3 HIS 13 HB1 HIS 13 -3.030 -1.936 0.303 94 HD1 HIS 13 HD1 HIS 13 -3.501 -5.492 -1.191 95 HD2 HIS 13 HD2 HIS 13 -1.052 -3.244 1.369 96 HE1 HIS 13 HE1 HIS 13 -1.648 -7.055 -0.401 97 H HIS 14 H HIS 14 -4.381 -1.656 2.754 98 HA HIS 14 HA HIS 14 -3.665 -4.044 4.292 99 HB2 HIS 14 HB2 HIS 14 -3.768 -1.125 5.076 100 HB3 HIS 14 HB1 HIS 14 -3.285 -2.450 6.144 101 HD1 HIS 14 HD1 HIS 14 -1.093 -3.975 5.121 102 HD2 HIS 14 HD2 HIS 14 -1.907 -0.175 3.574 103 HE1 HIS 14 HE1 HIS 14 0.996 -3.260 3.837 104 H GLN 15 H GLN 15 -6.462 -1.787 4.181 105 HA GLN 15 HA GLN 15 -7.634 -2.828 6.557 106 HB2 GLN 15 HB2 GLN 15 -8.886 -1.381 4.177 107 HB3 GLN 15 HB1 GLN 15 -9.686 -1.715 5.716 108 HG2 GLN 15 HG2 GLN 15 -7.295 0.094 5.282 109 HG3 GLN 15 HG1 GLN 15 -8.923 0.570 5.786 110 HE21 GLN 15 HE21 GLN 15 -9.688 -0.152 7.963 111 HE22 GLN 15 HE22 GLN 15 -8.504 -0.508 9.202 112 H LYS 16 H LYS 16 -7.963 -3.775 3.156 113 HA LYS 16 HA LYS 16 -9.995 -5.782 3.937 114 HB2 LYS 16 HB2 LYS 16 -9.118 -4.832 1.190 115 HB3 LYS 16 HB1 LYS 16 -10.450 -5.933 1.550 116 HG2 LYS 16 HG2 LYS 16 -10.278 -2.994 2.325 117 HG3 LYS 16 HG1 LYS 16 -11.354 -3.747 1.155 118 HD2 LYS 16 HD2 LYS 16 -12.360 -5.082 3.079 119 HD3 LYS 16 HD1 LYS 16 -11.405 -4.075 4.185 120 HE2 LYS 16 HE2 LYS 16 -12.448 -2.045 3.196 121 HE3 LYS 16 HE1 LYS 16 -13.475 -3.099 2.202 122 HZ1 LYS 16 HZ1 LYS 16 -14.553 -2.376 4.221 123 HZ2 LYS 16 HZ2 LYS 16 -14.389 -4.016 4.186 124 HZ3 LYS 16 HZ3 LYS 16 -13.395 -3.106 5.131 125 HN1 NH2 17 H2 NH2 17 -6.428 -7.422 3.601 126 HN2 NH2 17 H1 NH2 17 -6.730 -5.767 4.084 127 H1 ACE 0 H1 ACE 0 8.265 1.748 -5.905 128 H2 ACE 0 H2 ACE 0 7.681 3.398 -5.592 129 H3 ACE 0 H3 ACE 0 7.250 2.572 -7.103 130 H ASP 1 H ASP 1 9.529 4.640 -5.607 131 HA ASP 1 HA ASP 1 10.853 5.214 -8.052 132 HB2 ASP 1 HB2 ASP 1 11.759 5.859 -5.226 133 HB3 ASP 1 HB1 ASP 1 12.265 6.675 -6.703 134 H ALA 2 H ALA 2 12.955 4.842 -8.722 135 HA ALA 2 HA ALA 2 13.805 2.219 -8.529 136 HB1 ALA 2 HB1 ALA 2 15.768 2.990 -9.800 137 HB2 ALA 2 HB2 ALA 2 14.282 3.756 -10.403 138 HB3 ALA 2 HB3 ALA 2 15.399 4.675 -9.377 139 H GLU 3 H GLU 3 15.131 5.061 -6.840 140 HA GLU 3 HA GLU 3 17.305 3.898 -5.526 141 HB2 GLU 3 HB2 GLU 3 17.175 5.891 -4.119 142 HB3 GLU 3 HB1 GLU 3 16.857 6.297 -5.805 143 HG2 GLU 3 HG2 GLU 3 14.330 6.078 -5.186 144 HG3 GLU 3 HG1 GLU 3 14.895 6.087 -3.509 145 H PHE 4 H PHE 4 13.910 3.424 -4.800 146 HA PHE 4 HA PHE 4 14.652 2.072 -2.239 147 HB2 PHE 4 HB2 PHE 4 12.025 3.128 -3.263 148 HB3 PHE 4 HB1 PHE 4 12.243 2.311 -1.718 149 HD1 PHE 4 HD1 PHE 4 14.351 3.417 -0.291 150 HD2 PHE 4 HD2 PHE 4 11.881 5.403 -3.187 151 HE1 PHE 4 HE1 PHE 4 14.852 5.606 0.776 152 HE2 PHE 4 HE2 PHE 4 12.479 7.593 -2.209 153 HZ PHE 4 HZ PHE 4 13.891 7.699 -0.172 154 H ARG 5 H ARG 5 13.581 1.444 -5.495 155 HA ARG 5 HA ARG 5 12.590 -1.251 -4.884 156 HB2 ARG 5 HB2 ARG 5 13.256 0.199 -7.469 157 HB3 ARG 5 HB1 ARG 5 12.683 -1.465 -7.397 158 HG2 ARG 5 HG2 ARG 5 11.138 1.004 -6.564 159 HG3 ARG 5 HG1 ARG 5 10.866 0.005 -7.981 160 HD2 ARG 5 HD2 ARG 5 10.439 -0.774 -5.081 161 HD3 ARG 5 HD1 ARG 5 9.187 -0.430 -6.268 162 HE ARG 5 HE ARG 5 11.118 -2.708 -6.449 163 HH11 ARG 5 2HH1 ARG 5 7.721 -1.631 -6.681 164 HH12 ARG 5 2HH2 ARG 5 7.123 -3.272 -6.734 165 HH21 ARG 5 1HH1 ARG 5 10.266 -4.776 -6.491 166 HH22 ARG 5 1HH2 ARG 5 8.539 -5.017 -6.620 167 H ARG 6 H ARG 6 14.796 -1.107 -3.532 168 HA ARG 6 HA ARG 6 17.198 -1.685 -5.050 169 HB2 ARG 6 HB2 ARG 6 16.587 -1.439 -2.076 170 HB3 ARG 6 HB1 ARG 6 18.214 -1.616 -2.738 171 HG2 ARG 6 HG2 ARG 6 16.321 0.676 -3.363 172 HG3 ARG 6 HG1 ARG 6 17.593 0.720 -2.159 173 HD2 ARG 6 HD2 ARG 6 18.693 1.712 -3.936 174 HD3 ARG 6 HD1 ARG 6 19.193 0.033 -4.139 175 HE ARG 6 HE ARG 6 16.848 1.188 -5.586 176 HH11 ARG 6 2HH1 ARG 6 20.052 -0.373 -5.883 177 HH12 ARG 6 2HH2 ARG 6 19.848 -0.617 -7.603 178 HH21 ARG 6 1HH2 ARG 6 16.679 0.829 -7.785 179 HH22 ARG 6 1HH1 ARG 6 17.972 0.042 -8.660 180 H ASP 7 H ASP 7 14.731 -3.676 -3.790 181 HA ASP 7 HA ASP 7 16.293 -6.121 -3.723 182 HB2 ASP 7 HB2 ASP 7 17.092 -4.882 -1.715 183 HB3 ASP 7 HB1 ASP 7 15.424 -4.742 -1.144 184 H SER 8 H SER 8 14.932 -7.945 -2.799 185 HA SER 8 HA SER 8 12.400 -7.977 -3.966 186 HB2 SER 8 HB2 SER 8 13.449 -9.691 -1.693 187 HB3 SER 8 HB1 SER 8 11.993 -10.032 -2.642 188 HG SER 8 HG SER 8 13.502 -11.170 -3.630 189 H GLY 9 H GLY 9 10.406 -7.280 -3.293 190 HA2 GLY 9 HA2 GLY 9 9.585 -7.103 -0.539 191 HA3 GLY 9 HA1 GLY 9 9.907 -5.540 -1.285 192 H TYR 10 H TYR 10 6.816 -5.716 -3.121 193 HA TYR 10 HA TYR 10 8.068 -4.375 -0.880 194 HB2 TYR 10 HB2 TYR 10 9.137 -4.136 -3.546 195 HB3 TYR 10 HB1 TYR 10 8.237 -2.684 -3.256 196 HD1 TYR 10 HD1 TYR 10 8.721 -2.090 -0.382 197 HD2 TYR 10 HD2 TYR 10 11.352 -3.595 -3.420 198 HE1 TYR 10 HE1 TYR 10 10.642 -1.247 0.892 199 HE2 TYR 10 HE2 TYR 10 13.302 -2.743 -2.160 200 HH TYR 10 HH TYR 10 12.935 -1.029 0.976 201 H GLU 11 H GLU 11 7.012 -2.339 -0.463 202 HA GLU 11 HA GLU 11 5.016 -1.458 -2.372 203 HB2 GLU 11 HB2 GLU 11 3.793 -2.852 -0.611 204 HB3 GLU 11 HB1 GLU 11 4.290 -1.639 0.574 205 HG2 GLU 11 HG2 GLU 11 3.274 0.009 -1.326 206 HG3 GLU 11 HG1 GLU 11 2.366 -1.450 -1.752 207 H VAL 12 H VAL 12 7.016 -0.274 -2.667 208 HA VAL 12 HA VAL 12 8.554 0.959 -0.839 209 HB VAL 12 HB VAL 12 8.122 1.282 -3.759 210 HG11 VAL 12 HG11 VAL 12 9.946 3.159 -2.229 211 HG12 VAL 12 HG12 VAL 12 9.931 2.916 -3.992 212 HG13 VAL 12 HG13 VAL 12 8.529 3.629 -3.200 213 HG21 VAL 12 HG21 VAL 12 10.607 0.754 -3.669 214 HG22 VAL 12 HG22 VAL 12 10.459 0.615 -1.914 215 HG23 VAL 12 HG23 VAL 12 9.543 -0.487 -2.975 216 H HIS 13 H HIS 13 5.413 2.215 -1.761 217 HA HIS 13 HA HIS 13 5.936 4.914 -1.116 218 HB2 HIS 13 HB2 HIS 13 3.432 3.199 -1.001 219 HB3 HIS 13 HB1 HIS 13 3.414 4.919 -0.588 220 HD1 HIS 13 HD1 HIS 13 4.329 6.595 -2.660 221 HD2 HIS 13 HD2 HIS 13 3.132 2.677 -3.572 222 HE1 HIS 13 HE1 HIS 13 3.840 6.547 -5.159 223 H HIS 14 H HIS 14 5.835 2.138 1.062 224 HA HIS 14 HA HIS 14 5.591 3.909 3.437 225 HB2 HIS 14 HB2 HIS 14 5.965 0.910 3.144 226 HB3 HIS 14 HB1 HIS 14 5.882 1.773 4.680 227 HD1 HIS 14 HD1 HIS 14 3.442 3.248 4.964 228 HD2 HIS 14 HD2 HIS 14 3.703 0.064 2.248 229 HE1 HIS 14 HE1 HIS 14 1.054 2.559 4.427 230 H GLN 15 H GLN 15 8.082 2.176 1.557 231 HA GLN 15 HA GLN 15 10.192 2.414 3.448 232 HB2 GLN 15 HB2 GLN 15 10.287 0.782 1.775 233 HB3 GLN 15 HB1 GLN 15 9.916 1.929 0.499 234 HG2 GLN 15 HG2 GLN 15 12.158 1.241 0.271 235 HG3 GLN 15 HG1 GLN 15 12.128 2.942 0.732 236 HE21 GLN 15 HE22 GLN 15 12.923 3.532 2.873 237 HE22 GLN 15 HE21 GLN 15 13.885 2.400 3.803 238 H LYS 16 H LYS 16 9.049 4.387 0.749 239 HA LYS 16 HA LYS 16 11.131 6.014 0.208 240 HB2 LYS 16 HB2 LYS 16 9.073 5.771 -1.099 241 HB3 LYS 16 HB1 LYS 16 8.158 6.636 0.146 242 HG2 LYS 16 HG2 LYS 16 9.597 8.659 -0.321 243 HG3 LYS 16 HG1 LYS 16 10.337 7.762 -1.660 244 HD2 LYS 16 HD2 LYS 16 8.147 7.565 -2.754 245 HD3 LYS 16 HD1 LYS 16 7.370 8.303 -1.347 246 HE2 LYS 16 HE2 LYS 16 7.541 10.030 -2.951 247 HE3 LYS 16 HE1 LYS 16 8.775 10.366 -1.722 248 HZ1 LYS 16 HZ1 LYS 16 9.584 10.620 -3.965 249 HZ2 LYS 16 HZ2 LYS 16 10.399 9.422 -3.183 250 HZ3 LYS 16 HZ3 LYS 16 9.252 9.043 -4.299 251 HN1 NH2 17 H2 NH2 17 11.555 8.806 2.315 252 HN2 NH2 17 H1 NH2 17 12.063 7.930 0.886 Start of MODEL 19 1 H1 ACE 0 H1 ACE 0 -14.133 -10.013 2.139 2 H2 ACE 0 H2 ACE 0 -14.852 -9.363 3.627 3 H3 ACE 0 H3 ACE 0 -15.721 -9.228 2.082 4 H ASP 1 H ASP 1 -14.154 -8.202 0.286 5 HA ASP 1 HA ASP 1 -12.358 -6.100 1.160 6 HB2 ASP 1 HB2 ASP 1 -13.639 -6.919 -1.470 7 HB3 ASP 1 HB1 ASP 1 -12.807 -5.371 -1.302 8 H ALA 2 H ALA 2 -15.803 -6.304 0.248 9 HA ALA 2 HA ALA 2 -16.087 -3.784 -0.801 10 HB1 ALA 2 HB1 ALA 2 -18.485 -4.171 -0.621 11 HB2 ALA 2 HB2 ALA 2 -17.665 -5.684 -1.056 12 HB3 ALA 2 HB3 ALA 2 -18.219 -5.418 0.611 13 H GLU 3 H GLU 3 -16.598 -4.682 2.603 14 HA GLU 3 HA GLU 3 -17.556 -2.212 3.568 15 HB2 GLU 3 HB2 GLU 3 -16.675 -3.059 5.740 16 HB3 GLU 3 HB1 GLU 3 -17.703 -4.188 4.881 17 HG2 GLU 3 HG2 GLU 3 -15.588 -5.317 4.007 18 HG3 GLU 3 HG1 GLU 3 -14.650 -4.211 5.008 19 H PHE 4 H PHE 4 -14.305 -3.049 2.539 20 HA PHE 4 HA PHE 4 -13.171 -0.614 3.784 21 HB2 PHE 4 HB2 PHE 4 -11.767 -2.739 2.161 22 HB3 PHE 4 HB1 PHE 4 -11.041 -1.542 3.229 23 HD1 PHE 4 HD1 PHE 4 -12.686 -1.794 5.686 24 HD2 PHE 4 HD2 PHE 4 -11.201 -4.814 3.005 25 HE1 PHE 4 HE1 PHE 4 -12.663 -3.446 7.552 26 HE2 PHE 4 HE2 PHE 4 -11.186 -6.461 4.861 27 HZ PHE 4 HZ PHE 4 -11.903 -5.767 7.141 28 H ARG 5 H ARG 5 -14.401 -1.727 0.714 29 HA ARG 5 HA ARG 5 -12.884 0.075 -0.959 30 HB2 ARG 5 HB2 ARG 5 -15.484 -1.433 -1.410 31 HB3 ARG 5 HB1 ARG 5 -14.603 -0.564 -2.655 32 HG2 ARG 5 HG2 ARG 5 -13.791 -3.088 -1.226 33 HG3 ARG 5 HG1 ARG 5 -14.017 -2.830 -2.935 34 HD2 ARG 5 HD2 ARG 5 -11.735 -1.758 -1.233 35 HD3 ARG 5 HD1 ARG 5 -11.651 -3.068 -2.419 36 HE ARG 5 HE ARG 5 -12.662 -0.559 -3.488 37 HH11 ARG 5 2HH1 ARG 5 -9.658 -2.341 -2.826 38 HH12 ARG 5 2HH2 ARG 5 -8.787 -1.522 -4.098 39 HH21 ARG 5 1HH1 ARG 5 -11.488 0.437 -5.132 40 HH22 ARG 5 1HH2 ARG 5 -9.810 0.027 -5.393 41 H ARG 6 H ARG 6 -14.300 1.205 1.457 42 HA ARG 6 HA ARG 6 -16.228 3.114 0.525 43 HB2 ARG 6 HB2 ARG 6 -14.504 3.170 3.023 44 HB3 ARG 6 HB1 ARG 6 -16.005 4.067 2.745 45 HG2 ARG 6 HG2 ARG 6 -15.640 1.091 3.060 46 HG3 ARG 6 HG1 ARG 6 -16.404 2.184 4.214 47 HD2 ARG 6 HD2 ARG 6 -18.259 1.226 3.275 48 HD3 ARG 6 HD1 ARG 6 -18.078 2.637 2.233 49 HE ARG 6 HE ARG 6 -17.134 -0.156 1.636 50 HH11 ARG 6 2HH1 ARG 6 -18.687 2.833 0.469 51 HH12 ARG 6 2HH2 ARG 6 -18.956 2.171 -1.125 52 HH21 ARG 6 1HH2 ARG 6 -17.539 -0.944 -0.422 53 HH22 ARG 6 1HH1 ARG 6 -18.317 0.056 -1.623 54 H ASP 7 H ASP 7 -15.835 5.419 0.564 55 HA ASP 7 HA ASP 7 -13.415 6.346 -0.693 56 HB2 ASP 7 HB2 ASP 7 -14.526 8.485 -0.594 57 HB3 ASP 7 HB1 ASP 7 -15.684 7.256 -1.095 58 H SER 8 H SER 8 -14.536 6.103 2.614 59 HA SER 8 HA SER 8 -12.984 8.186 3.710 60 HB2 SER 8 HB2 SER 8 -14.423 5.853 5.011 61 HB3 SER 8 HB1 SER 8 -13.815 7.292 5.859 62 HG SER 8 HG SER 8 -16.075 7.335 5.194 63 H GLY 9 H GLY 9 -10.873 7.148 2.499 64 HA2 GLY 9 HA2 GLY 9 -9.101 6.819 4.665 65 HA3 GLY 9 HA1 GLY 9 -9.274 5.281 3.846 66 H TYR 10 H TYR 10 -7.273 6.496 1.068 67 HA TYR 10 HA TYR 10 -7.371 4.498 3.127 68 HB2 TYR 10 HB2 TYR 10 -9.480 4.647 1.210 69 HB3 TYR 10 HB1 TYR 10 -8.460 3.344 0.676 70 HD1 TYR 10 HD1 TYR 10 -7.522 2.130 3.248 71 HD2 TYR 10 HD2 TYR 10 -11.347 3.787 2.170 72 HE1 TYR 10 HE1 TYR 10 -8.581 0.777 4.996 73 HE2 TYR 10 HE2 TYR 10 -12.434 2.388 3.890 74 HH TYR 10 HH TYR 10 -12.125 0.845 5.565 75 H GLU 11 H GLU 11 -5.911 2.907 2.803 76 HA GLU 11 HA GLU 11 -5.250 2.256 0.041 77 HB2 GLU 11 HB2 GLU 11 -3.247 3.409 1.145 78 HB3 GLU 11 HB1 GLU 11 -3.168 2.027 2.234 79 HG2 GLU 11 HG2 GLU 11 -3.186 0.593 0.038 80 HG3 GLU 11 HG1 GLU 11 -2.807 2.117 -0.785 81 H VAL 12 H VAL 12 -6.916 0.785 0.226 82 HA VAL 12 HA VAL 12 -7.687 -0.727 2.386 83 HB VAL 12 HB VAL 12 -8.154 -1.036 -0.595 84 HG11 VAL 12 HG11 VAL 12 -8.657 -3.236 0.270 85 HG12 VAL 12 HG12 VAL 12 -9.470 -2.557 1.690 86 HG13 VAL 12 HG13 VAL 12 -10.187 -2.400 0.073 87 HG21 VAL 12 HG21 VAL 12 -10.332 -0.038 0.006 88 HG22 VAL 12 HG22 VAL 12 -9.822 0.031 1.721 89 HG23 VAL 12 HG23 VAL 12 -9.012 1.022 0.493 90 H HIS 13 H HIS 13 -5.009 -1.459 0.232 91 HA HIS 13 HA HIS 13 -5.066 -4.244 0.425 92 HB2 HIS 13 HB2 HIS 13 -3.592 -2.824 -1.073 93 HB3 HIS 13 HB1 HIS 13 -2.571 -2.481 0.320 94 HD1 HIS 13 HD1 HIS 13 -1.799 -5.073 1.539 95 HD2 HIS 13 HD2 HIS 13 -2.760 -4.805 -2.531 96 HE1 HIS 13 HE1 HIS 13 -0.898 -7.192 0.449 97 H HIS 14 H HIS 14 -3.755 -1.793 2.661 98 HA HIS 14 HA HIS 14 -2.593 -3.742 4.486 99 HB2 HIS 14 HB2 HIS 14 -3.289 -0.793 4.822 100 HB3 HIS 14 HB1 HIS 14 -2.383 -1.769 5.983 101 HD1 HIS 14 HD1 HIS 14 -0.312 -3.237 4.270 102 HD2 HIS 14 HD2 HIS 14 -1.615 0.666 3.485 103 HE1 HIS 14 HE1 HIS 14 1.490 -2.145 2.827 104 H GLN 15 H GLN 15 -5.820 -2.306 4.053 105 HA GLN 15 HA GLN 15 -6.699 -2.785 6.694 106 HB2 GLN 15 HB2 GLN 15 -7.613 -1.235 4.822 107 HB3 GLN 15 HB1 GLN 15 -8.403 -2.681 4.203 108 HG2 GLN 15 HG2 GLN 15 -9.970 -1.511 5.503 109 HG3 GLN 15 HG1 GLN 15 -9.555 -2.968 6.386 110 HE21 GLN 15 HE21 GLN 15 -10.821 -0.920 7.761 111 HE22 GLN 15 HE22 GLN 15 -9.686 -0.119 8.824 112 H LYS 16 H LYS 16 -6.862 -4.680 3.688 113 HA LYS 16 HA LYS 16 -8.573 -6.734 4.574 114 HB2 LYS 16 HB2 LYS 16 -6.419 -6.604 2.432 115 HB3 LYS 16 HB1 LYS 16 -7.536 -7.963 2.605 116 HG2 LYS 16 HG2 LYS 16 -9.456 -6.604 2.121 117 HG3 LYS 16 HG1 LYS 16 -8.535 -5.106 2.258 118 HD2 LYS 16 HD2 LYS 16 -8.906 -5.600 -0.075 119 HD3 LYS 16 HD1 LYS 16 -7.176 -5.733 0.286 120 HE2 LYS 16 HE2 LYS 16 -7.321 -8.166 0.359 121 HE3 LYS 16 HE1 LYS 16 -9.087 -8.100 0.221 122 HZ1 LYS 16 HZ1 LYS 16 -8.067 -8.594 -1.866 123 HZ2 LYS 16 HZ2 LYS 16 -8.827 -7.138 -1.943 124 HZ3 LYS 16 HZ3 LYS 16 -7.184 -7.207 -1.827 125 HN1 NH2 17 H2 NH2 17 -6.659 -9.386 5.980 126 HN2 NH2 17 H1 NH2 17 -8.189 -8.897 5.286 127 H1 ACE 0 H1 ACE 0 20.651 5.231 -1.553 128 H2 ACE 0 H2 ACE 0 21.361 4.509 -3.016 129 H3 ACE 0 H3 ACE 0 20.175 5.826 -3.152 130 H ASP 1 H ASP 1 17.959 5.372 -2.892 131 HA ASP 1 HA ASP 1 16.861 3.169 -1.582 132 HB2 ASP 1 HB2 ASP 1 14.744 3.954 -2.538 133 HB3 ASP 1 HB1 ASP 1 15.763 5.287 -1.980 134 H ALA 2 H ALA 2 18.266 3.124 -4.590 135 HA ALA 2 HA ALA 2 17.240 1.049 -6.127 136 HB1 ALA 2 HB1 ALA 2 19.319 2.252 -6.593 137 HB2 ALA 2 HB2 ALA 2 20.039 1.660 -5.085 138 HB3 ALA 2 HB3 ALA 2 19.693 0.521 -6.393 139 H GLU 3 H GLU 3 18.960 0.882 -2.981 140 HA GLU 3 HA GLU 3 19.084 -1.906 -2.645 141 HB2 GLU 3 HB2 GLU 3 19.531 -1.378 -0.347 142 HB3 GLU 3 HB1 GLU 3 20.269 -0.110 -1.339 143 HG2 GLU 3 HG2 GLU 3 18.058 1.208 -0.967 144 HG3 GLU 3 HG1 GLU 3 17.706 0.016 0.294 145 H PHE 4 H PHE 4 16.274 0.243 -2.281 146 HA PHE 4 HA PHE 4 14.721 -2.005 -1.110 147 HB2 PHE 4 HB2 PHE 4 13.832 0.840 -1.629 148 HB3 PHE 4 HB1 PHE 4 13.049 -0.367 -0.611 149 HD1 PHE 4 HD2 PHE 4 14.856 -1.432 1.217 150 HD2 PHE 4 HD1 PHE 4 14.952 2.507 -0.504 151 HE1 PHE 4 HE2 PHE 4 16.066 -0.587 3.217 152 HE2 PHE 4 HE1 PHE 4 16.198 3.340 1.472 153 HZ PHE 4 HZ PHE 4 16.691 1.811 3.367 154 H ARG 5 H ARG 5 15.365 -0.541 -4.179 155 HA ARG 5 HA ARG 5 12.821 -1.288 -5.357 156 HB2 ARG 5 HB2 ARG 5 15.434 -0.452 -6.642 157 HB3 ARG 5 HB1 ARG 5 13.891 -0.659 -7.467 158 HG2 ARG 5 HG2 ARG 5 14.753 1.548 -5.646 159 HG3 ARG 5 HG1 ARG 5 13.981 1.622 -7.206 160 HD2 ARG 5 HD2 ARG 5 12.633 0.912 -4.566 161 HD3 ARG 5 HD1 ARG 5 12.466 2.405 -5.486 162 HE ARG 5 HE ARG 5 11.770 -0.069 -6.900 163 HH11 ARG 5 2HH2 ARG 5 10.488 2.735 -5.116 164 HH12 ARG 5 2HH1 ARG 5 8.850 2.421 -5.645 165 HH21 ARG 5 1HH1 ARG 5 9.672 -0.420 -7.529 166 HH22 ARG 5 1HH2 ARG 5 8.385 0.638 -6.996 167 H ARG 6 H ARG 6 14.322 -3.356 -3.889 168 HA ARG 6 HA ARG 6 15.185 -5.361 -5.744 169 HB2 ARG 6 HB2 ARG 6 14.240 -5.592 -2.867 170 HB3 ARG 6 HB1 ARG 6 15.181 -6.800 -3.748 171 HG2 ARG 6 HG2 ARG 6 16.059 -4.021 -2.948 172 HG3 ARG 6 HG1 ARG 6 16.560 -5.523 -2.182 173 HD2 ARG 6 HD2 ARG 6 18.399 -5.159 -3.478 174 HD3 ARG 6 HD1 ARG 6 17.431 -6.091 -4.616 175 HE ARG 6 HE ARG 6 17.586 -3.097 -4.560 176 HH11 ARG 6 2HH1 ARG 6 17.510 -6.070 -6.531 177 HH12 ARG 6 2HH2 ARG 6 17.537 -5.174 -8.033 178 HH21 ARG 6 1HH2 ARG 6 17.661 -2.028 -6.556 179 HH22 ARG 6 1HH1 ARG 6 17.619 -2.936 -8.050 180 H ASP 7 H ASP 7 14.069 -7.378 -6.143 181 HA ASP 7 HA ASP 7 11.258 -7.188 -6.675 182 HB2 ASP 7 HB2 ASP 7 13.064 -8.558 -7.847 183 HB3 ASP 7 HB1 ASP 7 12.997 -9.673 -6.487 184 H SER 8 H SER 8 12.981 -7.830 -3.788 185 HA SER 8 HA SER 8 11.787 -10.003 -2.726 186 HB2 SER 8 HB2 SER 8 13.072 -7.595 -1.392 187 HB3 SER 8 HB1 SER 8 12.726 -9.107 -0.530 188 HG SER 8 HG SER 8 14.873 -8.885 -1.481 189 H GLY 9 H GLY 9 10.020 -7.015 -2.911 190 HA2 GLY 9 HA2 GLY 9 8.225 -7.851 -0.684 191 HA3 GLY 9 HA1 GLY 9 8.777 -6.191 -0.903 192 H TYR 10 H TYR 10 6.225 -5.704 -3.394 193 HA TYR 10 HA TYR 10 7.272 -4.727 -0.873 194 HB2 TYR 10 HB2 TYR 10 8.750 -4.624 -3.376 195 HB3 TYR 10 HB1 TYR 10 8.157 -3.028 -3.065 196 HD1 TYR 10 HD1 TYR 10 8.388 -2.503 -0.254 197 HD2 TYR 10 HD2 TYR 10 10.913 -4.919 -2.756 198 HE1 TYR 10 HE1 TYR 10 10.253 -2.139 1.300 199 HE2 TYR 10 HE2 TYR 10 12.821 -4.449 -1.285 200 HH TYR 10 HH TYR 10 12.517 -2.441 1.679 201 H GLU 11 H GLU 11 6.532 -2.761 -0.345 202 HA GLU 11 HA GLU 11 5.443 -1.054 -2.431 203 HB2 GLU 11 HB2 GLU 11 3.487 -1.902 -1.154 204 HB3 GLU 11 HB1 GLU 11 4.256 -1.355 0.343 205 HG2 GLU 11 HG2 GLU 11 4.294 1.004 -0.695 206 HG3 GLU 11 HG1 GLU 11 3.286 0.356 -1.996 207 H VAL 12 H VAL 12 7.438 -0.108 -2.529 208 HA VAL 12 HA VAL 12 9.219 0.200 -0.383 209 HB VAL 12 HB VAL 12 9.160 1.340 -3.167 210 HG11 VAL 12 HG11 VAL 12 10.534 2.855 -1.878 211 HG12 VAL 12 HG12 VAL 12 11.351 1.511 -1.048 212 HG13 VAL 12 HG13 VAL 12 11.619 1.799 -2.780 213 HG21 VAL 12 HG21 VAL 12 10.925 -0.348 -3.526 214 HG22 VAL 12 HG22 VAL 12 10.782 -0.875 -1.831 215 HG23 VAL 12 HG23 VAL 12 9.436 -1.114 -2.972 216 H HIS 13 H HIS 13 6.833 2.469 -1.797 217 HA HIS 13 HA HIS 13 8.184 4.749 -0.952 218 HB2 HIS 13 HB2 HIS 13 6.454 5.997 -1.829 219 HB3 HIS 13 HB1 HIS 13 6.360 4.506 -2.759 220 HD1 HIS 13 HD1 HIS 13 4.035 3.243 -2.615 221 HD2 HIS 13 HD2 HIS 13 4.522 6.405 0.103 222 HE1 HIS 13 HE1 HIS 13 1.751 3.674 -1.568 223 H HIS 14 H HIS 14 6.071 2.739 0.947 224 HA HIS 14 HA HIS 14 6.963 4.284 3.193 225 HB2 HIS 14 HB2 HIS 14 5.007 4.817 4.295 226 HB3 HIS 14 HB1 HIS 14 4.761 5.396 2.663 227 HD1 HIS 14 HD1 HIS 14 2.829 3.936 5.231 228 HD2 HIS 14 HD2 HIS 14 3.453 2.977 1.195 229 HE1 HIS 14 HE1 HIS 14 0.875 2.467 4.525 230 H GLN 15 H GLN 15 8.033 2.132 2.413 231 HA GLN 15 HA GLN 15 7.048 -0.374 3.109 232 HB2 GLN 15 HB2 GLN 15 9.406 -1.041 3.165 233 HB3 GLN 15 HB1 GLN 15 9.017 -0.078 1.755 234 HG2 GLN 15 HG2 GLN 15 10.071 1.903 2.809 235 HG3 GLN 15 HG1 GLN 15 10.417 0.963 4.261 236 HE21 GLN 15 HE22 GLN 15 12.124 2.340 2.050 237 HE22 GLN 15 HE21 GLN 15 13.309 1.112 1.671 238 H LYS 16 H LYS 16 7.852 -1.794 4.838 239 HA LYS 16 HA LYS 16 7.403 -0.575 7.453 240 HB2 LYS 16 HB2 LYS 16 7.803 -3.454 6.528 241 HB3 LYS 16 HB1 LYS 16 7.536 -2.974 8.210 242 HG2 LYS 16 HG2 LYS 16 5.462 -1.708 7.405 243 HG3 LYS 16 HG1 LYS 16 5.644 -2.558 5.856 244 HD2 LYS 16 HD2 LYS 16 5.424 -4.719 7.022 245 HD3 LYS 16 HD1 LYS 16 5.377 -3.875 8.588 246 HE2 LYS 16 HE2 LYS 16 3.387 -2.576 7.792 247 HE3 LYS 16 HE1 LYS 16 3.362 -3.575 6.328 248 HZ1 LYS 16 HZ1 LYS 16 1.885 -4.402 7.997 249 HZ2 LYS 16 HZ2 LYS 16 3.094 -5.491 7.729 250 HZ3 LYS 16 HZ3 LYS 16 3.116 -4.549 9.078 251 HN1 NH2 17 H2 NH2 17 10.530 -1.194 9.109 252 HN2 NH2 17 H1 NH2 17 8.800 -1.297 9.341 Start of MODEL 20 1 H1 ACE 0 H1 ACE 0 -10.238 -5.182 1.148 2 H2 ACE 0 H2 ACE 0 -9.360 -6.638 0.635 3 H3 ACE 0 H3 ACE 0 -9.480 -5.245 -0.456 4 H ASP 1 H ASP 1 -12.081 -4.529 -0.330 5 HA ASP 1 HA ASP 1 -13.567 -6.363 -1.900 6 HB2 ASP 1 HB2 ASP 1 -13.705 -7.576 0.334 7 HB3 ASP 1 HB1 ASP 1 -14.532 -6.152 0.965 8 H ALA 2 H ALA 2 -15.911 -5.530 -2.094 9 HA ALA 2 HA ALA 2 -16.076 -2.921 -2.918 10 HB1 ALA 2 HB1 ALA 2 -18.566 -3.290 -2.720 11 HB2 ALA 2 HB2 ALA 2 -17.694 -4.596 -3.542 12 HB3 ALA 2 HB3 ALA 2 -18.228 -4.792 -1.854 13 H GLU 3 H GLU 3 -17.122 -4.123 0.326 14 HA GLU 3 HA GLU 3 -17.968 -1.554 1.271 15 HB2 GLU 3 HB2 GLU 3 -18.109 -2.668 3.438 16 HB3 GLU 3 HB1 GLU 3 -18.824 -3.652 2.157 17 HG2 GLU 3 HG2 GLU 3 -16.604 -4.922 2.022 18 HG3 GLU 3 HG1 GLU 3 -16.067 -3.980 3.417 19 H PHE 4 H PHE 4 -14.822 -2.592 0.697 20 HA PHE 4 HA PHE 4 -13.760 -0.506 2.532 21 HB2 PHE 4 HB2 PHE 4 -12.207 -2.711 1.179 22 HB3 PHE 4 HB1 PHE 4 -11.647 -1.603 2.439 23 HD1 PHE 4 HD1 PHE 4 -13.431 -1.584 4.575 24 HD2 PHE 4 HD2 PHE 4 -12.700 -4.863 1.899 25 HE1 PHE 4 HE1 PHE 4 -14.361 -3.155 6.234 26 HE2 PHE 4 HE2 PHE 4 -13.625 -6.445 3.559 27 HZ PHE 4 HZ PHE 4 -14.441 -5.591 5.753 28 H ARG 5 H ARG 5 -14.376 -1.255 -0.804 29 HA ARG 5 HA ARG 5 -12.450 0.627 -1.884 30 HB2 ARG 5 HB2 ARG 5 -14.960 -0.584 -3.067 31 HB3 ARG 5 HB1 ARG 5 -13.737 0.305 -3.964 32 HG2 ARG 5 HG2 ARG 5 -13.732 -2.502 -3.027 33 HG3 ARG 5 HG1 ARG 5 -13.171 -1.822 -4.521 34 HD2 ARG 5 HD2 ARG 5 -11.687 -1.671 -1.872 35 HD3 ARG 5 HD1 ARG 5 -11.369 -2.820 -3.161 36 HE ARG 5 HE ARG 5 -11.245 0.047 -3.842 37 HH11 ARG 5 1HH1 ARG 5 -9.365 -2.909 -3.176 38 HH12 ARG 5 1HH2 ARG 5 -7.874 -2.178 -3.725 39 HH21 ARG 5 2HH2 ARG 5 -9.292 0.926 -4.504 40 HH22 ARG 5 2HH1 ARG 5 -7.838 -0.049 -4.496 41 H ARG 6 H ARG 6 -13.960 1.730 0.306 42 HA ARG 6 HA ARG 6 -15.974 3.525 -0.691 43 HB2 ARG 6 HB2 ARG 6 -14.571 3.348 1.990 44 HB3 ARG 6 HB1 ARG 6 -16.023 4.283 1.643 45 HG2 ARG 6 HG2 ARG 6 -15.790 1.258 1.572 46 HG3 ARG 6 HG1 ARG 6 -16.543 2.239 2.825 47 HD2 ARG 6 HD2 ARG 6 -18.412 1.636 1.687 48 HD3 ARG 6 HD1 ARG 6 -18.052 3.119 0.824 49 HE ARG 6 HE ARG 6 -17.339 0.346 -0.073 50 HH11 ARG 6 2HH1 ARG 6 -18.341 3.651 -1.031 51 HH12 ARG 6 2HH2 ARG 6 -18.415 3.209 -2.721 52 HH21 ARG 6 1HH2 ARG 6 -17.460 -0.115 -2.241 53 HH22 ARG 6 1HH1 ARG 6 -17.946 1.107 -3.387 54 H ASP 7 H ASP 7 -15.855 5.865 -0.135 55 HA ASP 7 HA ASP 7 -13.599 6.969 -1.525 56 HB2 ASP 7 HB2 ASP 7 -14.838 8.983 -1.521 57 HB3 ASP 7 HB1 ASP 7 -15.979 7.673 -1.798 58 H SER 8 H SER 8 -14.541 6.846 1.901 59 HA SER 8 HA SER 8 -12.714 8.942 2.632 60 HB2 SER 8 HB2 SER 8 -14.294 7.072 4.420 61 HB3 SER 8 HB1 SER 8 -13.465 8.573 4.887 62 HG SER 8 HG SER 8 -15.725 8.233 3.253 63 H GLY 9 H GLY 9 -10.827 7.542 1.497 64 HA2 GLY 9 HA2 GLY 9 -9.086 6.913 3.666 65 HA3 GLY 9 HA1 GLY 9 -9.558 5.465 2.812 66 H TYR 10 H TYR 10 -7.253 6.302 0.169 67 HA TYR 10 HA TYR 10 -7.592 4.494 2.388 68 HB2 TYR 10 HB2 TYR 10 -9.629 4.648 0.404 69 HB3 TYR 10 HB1 TYR 10 -8.650 3.293 -0.075 70 HD1 TYR 10 HD1 TYR 10 -7.807 2.074 2.493 71 HD2 TYR 10 HD2 TYR 10 -11.551 3.883 1.410 72 HE1 TYR 10 HE1 TYR 10 -8.934 0.656 4.141 73 HE2 TYR 10 HE2 TYR 10 -12.709 2.440 3.040 74 HH TYR 10 HH TYR 10 -12.508 0.700 4.533 75 H GLU 11 H GLU 11 -6.082 2.869 2.283 76 HA GLU 11 HA GLU 11 -5.068 2.064 -0.343 77 HB2 GLU 11 HB2 GLU 11 -3.294 3.374 1.069 78 HB3 GLU 11 HB1 GLU 11 -3.279 1.941 2.083 79 HG2 GLU 11 HG2 GLU 11 -3.068 0.742 -0.347 80 HG3 GLU 11 HG1 GLU 11 -2.383 2.314 -0.764 81 H VAL 12 H VAL 12 -6.882 0.768 -0.179 82 HA VAL 12 HA VAL 12 -8.115 -0.312 1.922 83 HB VAL 12 HB VAL 12 -8.067 -1.051 -1.001 84 HG11 VAL 12 HG11 VAL 12 -10.117 -2.454 -0.620 85 HG12 VAL 12 HG12 VAL 12 -8.644 -3.186 -0.002 86 HG13 VAL 12 HG13 VAL 12 -9.782 -2.410 1.122 87 HG21 VAL 12 HG21 VAL 12 -10.065 0.150 0.940 88 HG22 VAL 12 HG22 VAL 12 -9.125 1.049 -0.264 89 HG23 VAL 12 HG23 VAL 12 -10.368 -0.085 -0.803 90 H HIS 13 H HIS 13 -5.501 -2.053 0.218 91 HA HIS 13 HA HIS 13 -6.316 -4.550 1.247 92 HB2 HIS 13 HB2 HIS 13 -4.887 -4.235 -0.719 93 HB3 HIS 13 HB1 HIS 13 -3.598 -3.619 0.301 94 HD1 HIS 13 HD1 HIS 13 -1.981 -5.484 1.248 95 HD2 HIS 13 HD2 HIS 13 -5.660 -6.897 -0.189 96 HE1 HIS 13 HE1 HIS 13 -1.850 -8.032 1.303 97 H HIS 14 H HIS 14 -4.449 -1.975 2.787 98 HA HIS 14 HA HIS 14 -3.353 -3.631 4.907 99 HB2 HIS 14 HB2 HIS 14 -3.743 -0.635 4.639 100 HB3 HIS 14 HB1 HIS 14 -2.945 -1.403 6.009 101 HD1 HIS 14 HD1 HIS 14 -0.963 -3.381 4.743 102 HD2 HIS 14 HD2 HIS 14 -1.821 0.464 3.309 103 HE1 HIS 14 HE1 HIS 14 1.063 -2.653 3.373 104 H GLN 15 H GLN 15 -6.590 -2.514 4.323 105 HA GLN 15 HA GLN 15 -7.381 -1.957 6.955 106 HB2 GLN 15 HB2 GLN 15 -9.510 -1.970 6.229 107 HB3 GLN 15 HB1 GLN 15 -8.607 -1.530 4.800 108 HG2 GLN 15 HG2 GLN 15 -10.235 -2.980 3.989 109 HG3 GLN 15 HG1 GLN 15 -8.807 -4.015 4.101 110 HE21 GLN 15 HE21 GLN 15 -11.189 -2.994 6.668 111 HE22 GLN 15 HE22 GLN 15 -11.683 -4.630 7.031 112 H LYS 16 H LYS 16 -6.907 -5.005 5.319 113 HA LYS 16 HA LYS 16 -7.986 -6.795 7.242 114 HB2 LYS 16 HB2 LYS 16 -5.593 -7.066 5.392 115 HB3 LYS 16 HB1 LYS 16 -6.332 -8.402 6.294 116 HG2 LYS 16 HG2 LYS 16 -8.525 -7.854 5.145 117 HG3 LYS 16 HG1 LYS 16 -7.629 -6.745 4.091 118 HD2 LYS 16 HD2 LYS 16 -7.134 -9.742 4.395 119 HD3 LYS 16 HD1 LYS 16 -7.966 -8.949 3.050 120 HE2 LYS 16 HE2 LYS 16 -5.863 -7.645 2.577 121 HE3 LYS 16 HE1 LYS 16 -5.053 -8.564 3.855 122 HZ1 LYS 16 HZ1 LYS 16 -4.652 -9.508 1.717 123 HZ2 LYS 16 HZ2 LYS 16 -5.520 -10.562 2.635 124 HZ3 LYS 16 HZ3 LYS 16 -6.261 -9.702 1.443 125 HN1 NH2 17 H2 NH2 17 -5.004 -4.846 7.423 126 HN2 NH2 17 H1 NH2 17 -4.447 -5.561 8.921 127 H1 ACE 0 H1 ACE 0 13.085 8.586 -0.502 128 H2 ACE 0 H2 ACE 0 11.530 9.111 -1.164 129 H3 ACE 0 H3 ACE 0 11.864 7.378 -0.992 130 H ASP 1 H ASP 1 14.613 7.482 -1.992 131 HA ASP 1 HA ASP 1 14.362 8.641 -4.702 132 HB2 ASP 1 HB2 ASP 1 16.314 8.919 -2.850 133 HB3 ASP 1 HB1 ASP 1 16.953 7.526 -3.726 134 H ALA 2 H ALA 2 15.619 7.445 -6.456 135 HA ALA 2 HA ALA 2 14.176 5.251 -7.223 136 HB1 ALA 2 HB1 ALA 2 16.938 6.198 -8.038 137 HB2 ALA 2 HB2 ALA 2 16.085 4.895 -8.888 138 HB3 ALA 2 HB3 ALA 2 15.388 6.523 -8.843 139 H GLU 3 H GLU 3 17.407 5.188 -5.693 140 HA GLU 3 HA GLU 3 18.115 2.648 -6.386 141 HB2 GLU 3 HB2 GLU 3 19.787 2.785 -4.573 142 HB3 GLU 3 HB1 GLU 3 19.653 4.277 -5.497 143 HG2 GLU 3 HG2 GLU 3 17.932 4.980 -3.592 144 HG3 GLU 3 HG1 GLU 3 18.744 3.707 -2.665 145 H PHE 4 H PHE 4 16.087 3.480 -3.565 146 HA PHE 4 HA PHE 4 15.818 0.571 -3.048 147 HB2 PHE 4 HB2 PHE 4 15.226 1.031 -0.845 148 HB3 PHE 4 HB1 PHE 4 16.690 1.931 -1.196 149 HD1 PHE 4 HD2 PHE 4 16.560 4.424 -1.521 150 HD2 PHE 4 HD1 PHE 4 13.187 2.079 -0.265 151 HE1 PHE 4 HE2 PHE 4 15.470 6.474 -0.625 152 HE2 PHE 4 HE1 PHE 4 12.097 4.121 0.663 153 HZ PHE 4 HZ PHE 4 13.256 6.310 0.485 154 H ARG 5 H ARG 5 14.207 3.070 -4.643 155 HA ARG 5 HA ARG 5 11.522 2.006 -4.409 156 HB2 ARG 5 HB2 ARG 5 12.062 4.365 -5.087 157 HB3 ARG 5 HB1 ARG 5 12.760 3.735 -6.564 158 HG2 ARG 5 HG2 ARG 5 10.510 4.459 -7.005 159 HG3 ARG 5 HG1 ARG 5 10.615 2.714 -7.184 160 HD2 ARG 5 HD2 ARG 5 8.543 3.320 -6.036 161 HD3 ARG 5 HD1 ARG 5 9.563 2.404 -4.937 162 HE ARG 5 HE ARG 5 9.750 4.224 -3.574 163 HH11 ARG 5 2HH1 ARG 5 8.469 5.337 -6.698 164 HH12 ARG 5 2HH2 ARG 5 8.055 6.922 -6.089 165 HH21 ARG 5 1HH1 ARG 5 9.088 6.295 -2.815 166 HH22 ARG 5 1HH2 ARG 5 8.437 7.465 -3.937 167 H ARG 6 H ARG 6 12.142 -0.221 -4.530 168 HA ARG 6 HA ARG 6 13.086 -1.243 -7.139 169 HB2 ARG 6 HB2 ARG 6 13.445 -2.177 -4.278 170 HB3 ARG 6 HB1 ARG 6 13.973 -3.101 -5.682 171 HG2 ARG 6 HG2 ARG 6 14.955 -0.344 -4.882 172 HG3 ARG 6 HG1 ARG 6 15.804 -1.851 -4.591 173 HD2 ARG 6 HD2 ARG 6 16.894 -1.402 -6.495 174 HD3 ARG 6 HD1 ARG 6 15.436 -1.992 -7.306 175 HE ARG 6 HE ARG 6 15.450 0.861 -6.603 176 HH11 ARG 6 2HH1 ARG 6 16.313 -1.483 -9.134 177 HH12 ARG 6 2HH2 ARG 6 16.263 -0.277 -10.401 178 HH21 ARG 6 1HH2 ARG 6 15.360 2.362 -8.311 179 HH22 ARG 6 1HH1 ARG 6 15.774 1.866 -9.934 180 H ASP 7 H ASP 7 12.372 -3.363 -7.735 181 HA ASP 7 HA ASP 7 9.509 -3.659 -7.377 182 HB2 ASP 7 HB2 ASP 7 10.706 -3.859 -9.561 183 HB3 ASP 7 HB1 ASP 7 11.535 -5.302 -8.944 184 H SER 8 H SER 8 12.414 -5.403 -6.254 185 HA SER 8 HA SER 8 11.043 -7.836 -5.823 186 HB2 SER 8 HB2 SER 8 13.808 -6.972 -4.913 187 HB3 SER 8 HB1 SER 8 13.192 -8.638 -4.960 188 HG SER 8 HG SER 8 13.714 -6.878 -7.100 189 H GLY 9 H GLY 9 9.276 -7.005 -4.411 190 HA2 GLY 9 HA2 GLY 9 9.661 -7.922 -1.756 191 HA3 GLY 9 HA1 GLY 9 9.547 -6.171 -1.749 192 H TYR 10 H TYR 10 6.036 -6.244 -2.772 193 HA TYR 10 HA TYR 10 7.741 -5.022 -0.873 194 HB2 TYR 10 HB2 TYR 10 8.451 -4.635 -3.638 195 HB3 TYR 10 HB1 TYR 10 7.655 -3.182 -3.135 196 HD1 TYR 10 HD1 TYR 10 8.502 -2.883 -0.273 197 HD2 TYR 10 HD2 TYR 10 10.718 -4.220 -3.713 198 HE1 TYR 10 HE1 TYR 10 10.543 -2.169 0.802 199 HE2 TYR 10 HE2 TYR 10 12.809 -3.501 -2.628 200 HH TYR 10 HH TYR 10 12.873 -1.922 0.584 201 H GLU 11 H GLU 11 6.777 -3.152 -0.017 202 HA GLU 11 HA GLU 11 5.388 -1.649 -2.027 203 HB2 GLU 11 HB2 GLU 11 3.557 -2.522 -0.594 204 HB3 GLU 11 HB1 GLU 11 4.297 -1.718 0.797 205 HG2 GLU 11 HG2 GLU 11 4.190 0.459 -0.631 206 HG3 GLU 11 HG1 GLU 11 3.164 -0.440 -1.746 207 H VAL 12 H VAL 12 7.284 -0.438 -2.259 208 HA VAL 12 HA VAL 12 9.123 0.027 -0.253 209 HB VAL 12 HB VAL 12 8.781 1.775 -2.701 210 HG11 VAL 12 HG11 VAL 12 11.200 2.125 -2.430 211 HG12 VAL 12 HG12 VAL 12 10.468 2.519 -0.924 212 HG13 VAL 12 HG13 VAL 12 11.254 0.959 -1.082 213 HG21 VAL 12 HG21 VAL 12 10.377 -0.816 -2.462 214 HG22 VAL 12 HG22 VAL 12 8.862 -0.652 -3.373 215 HG23 VAL 12 HG23 VAL 12 10.284 0.253 -3.868 216 H HIS 13 H HIS 13 6.314 1.951 -1.175 217 HA HIS 13 HA HIS 13 7.227 4.435 -0.454 218 HB2 HIS 13 HB2 HIS 13 4.378 3.382 -0.458 219 HB3 HIS 13 HB1 HIS 13 4.834 5.090 -0.528 220 HD1 HIS 13 HD1 HIS 13 5.859 5.976 -2.845 221 HD2 HIS 13 HD2 HIS 13 4.849 1.902 -2.718 222 HE1 HIS 13 HE1 HIS 13 6.014 5.114 -5.240 223 H HIS 14 H HIS 14 6.349 1.959 1.823 224 HA HIS 14 HA HIS 14 5.855 3.982 3.935 225 HB2 HIS 14 HB2 HIS 14 5.626 0.965 3.985 226 HB3 HIS 14 HB1 HIS 14 5.288 2.049 5.340 227 HD1 HIS 14 HD1 HIS 14 3.509 4.251 4.168 228 HD2 HIS 14 HD2 HIS 14 3.341 0.220 3.029 229 HE1 HIS 14 HE1 HIS 14 1.199 3.880 3.157 230 H GLN 15 H GLN 15 8.663 2.272 2.747 231 HA GLN 15 HA GLN 15 9.906 2.344 5.421 232 HB2 GLN 15 HB2 GLN 15 11.706 1.111 4.481 233 HB3 GLN 15 HB1 GLN 15 10.192 0.300 4.124 234 HG2 GLN 15 HG2 GLN 15 10.298 0.765 1.844 235 HG3 GLN 15 HG1 GLN 15 11.387 2.149 2.040 236 HE21 GLN 15 HE22 GLN 15 13.655 1.789 2.310 237 HE22 GLN 15 HE21 GLN 15 14.353 0.219 1.995 238 H LYS 16 H LYS 16 12.143 3.101 5.549 239 HA LYS 16 HA LYS 16 12.516 5.808 4.516 240 HB2 LYS 16 HB2 LYS 16 14.206 4.042 6.339 241 HB3 LYS 16 HB1 LYS 16 14.562 5.721 5.922 242 HG2 LYS 16 HG2 LYS 16 12.337 6.395 6.903 243 HG3 LYS 16 HG1 LYS 16 12.086 4.730 7.408 244 HD2 LYS 16 HD2 LYS 16 12.908 5.910 9.292 245 HD3 LYS 16 HD1 LYS 16 14.237 4.877 8.734 246 HE2 LYS 16 HE2 LYS 16 15.295 6.781 7.612 247 HE3 LYS 16 HE1 LYS 16 13.934 7.834 8.059 248 HZ1 LYS 16 HZ1 LYS 16 15.714 6.454 9.935 249 HZ2 LYS 16 HZ2 LYS 16 15.798 8.049 9.551 250 HZ3 LYS 16 HZ3 LYS 16 14.480 7.456 10.351 251 HN1 NH2 17 H2 NH2 17 15.348 5.351 2.392 252 HN2 NH2 17 H1 NH2 17 14.518 6.467 3.455
Contact the webmaster for help, if required. Saturday, May 18, 2024 9:04:34 AM GMT (wattos1)