USER MOD reduce.3.24.130724 H: found=0, std=0, add=224, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 222 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 VAL N :NH3+ -118:sc= -0.458 (180deg=-0.634) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc= -0.926 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot 85:sc= 0.0976 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 1.458 -0.072 -0.641 1.00 14.30 N ATOM 2 CA VAL A 1 2.129 -0.014 -1.934 1.00 53.11 C ATOM 3 C VAL A 1 2.523 1.416 -2.285 1.00 52.42 C ATOM 4 O VAL A 1 2.220 2.355 -1.548 1.00 21.32 O ATOM 5 CB VAL A 1 1.236 -0.579 -3.055 1.00 45.12 C ATOM 6 CG1 VAL A 1 0.934 -2.049 -2.807 1.00 51.24 C ATOM 7 CG2 VAL A 1 -0.049 0.227 -3.170 1.00 21.44 C ATOM 0 H1 VAL A 1 2.016 -0.656 0.014 1.00 14.30 H new ATOM 0 H2 VAL A 1 1.365 0.889 -0.255 1.00 14.30 H new ATOM 0 H3 VAL A 1 0.513 -0.491 -0.759 1.00 14.30 H new ATOM 0 HA VAL A 1 3.028 -0.625 -1.852 1.00 53.11 H new ATOM 0 HB VAL A 1 1.773 -0.498 -4.000 1.00 45.12 H new ATOM 0 HG11 VAL A 1 0.302 -2.431 -3.609 1.00 51.24 H new ATOM 0 HG12 VAL A 1 1.867 -2.613 -2.780 1.00 51.24 H new ATOM 0 HG13 VAL A 1 0.416 -2.158 -1.854 1.00 51.24 H new ATOM 0 HG21 VAL A 1 -0.668 -0.186 -3.967 1.00 21.44 H new ATOM 0 HG22 VAL A 1 -0.593 0.180 -2.227 1.00 21.44 H new ATOM 0 HG23 VAL A 1 0.192 1.265 -3.399 1.00 21.44 H new ATOM 17 N LYS A 2 3.200 1.577 -3.417 1.00 71.42 N ATOM 18 CA LYS A 2 3.635 2.893 -3.869 1.00 70.22 C ATOM 19 C LYS A 2 2.489 3.644 -4.539 1.00 40.31 C ATOM 20 O LYS A 2 2.527 4.867 -4.668 1.00 1.22 O ATOM 21 CB LYS A 2 4.808 2.758 -4.842 1.00 45.33 C ATOM 22 CG LYS A 2 4.394 2.333 -6.240 1.00 52.23 C ATOM 23 CD LYS A 2 4.137 3.534 -7.135 1.00 54.01 C ATOM 24 CE LYS A 2 5.390 3.942 -7.894 1.00 50.10 C ATOM 25 NZ LYS A 2 5.111 5.014 -8.889 1.00 43.32 N ATOM 0 H LYS A 2 3.459 0.811 -4.039 1.00 71.42 H new ATOM 0 HA LYS A 2 3.958 3.461 -2.997 1.00 70.22 H new ATOM 0 HB2 LYS A 2 5.331 3.712 -4.902 1.00 45.33 H new ATOM 0 HB3 LYS A 2 5.516 2.031 -4.445 1.00 45.33 H new ATOM 0 HG2 LYS A 2 5.175 1.712 -6.679 1.00 52.23 H new ATOM 0 HG3 LYS A 2 3.494 1.721 -6.184 1.00 52.23 H new ATOM 0 HD2 LYS A 2 3.342 3.298 -7.843 1.00 54.01 H new ATOM 0 HD3 LYS A 2 3.788 4.371 -6.531 1.00 54.01 H new ATOM 0 HE2 LYS A 2 6.145 4.289 -7.189 1.00 50.10 H new ATOM 0 HE3 LYS A 2 5.805 3.073 -8.404 1.00 50.10 H new ATOM 0 HZ1 LYS A 2 5.990 5.264 -9.385 1.00 43.32 H new ATOM 0 HZ2 LYS A 2 4.409 4.675 -9.577 1.00 43.32 H new ATOM 0 HZ3 LYS A 2 4.739 5.853 -8.400 1.00 43.32 H new ATOM 39 N GLY A 3 1.469 2.904 -4.963 1.00 62.21 N ATOM 40 CA GLY A 3 0.326 3.518 -5.613 1.00 42.00 C ATOM 41 C GLY A 3 -0.467 4.405 -4.674 1.00 41.43 C ATOM 42 O GLY A 3 -0.990 5.442 -5.083 1.00 41.12 O ATOM 0 H GLY A 3 1.414 1.890 -4.868 1.00 62.21 H new ATOM 0 HA2 GLY A 3 0.669 4.108 -6.463 1.00 42.00 H new ATOM 0 HA3 GLY A 3 -0.325 2.739 -6.008 1.00 42.00 H new ATOM 46 N ARG A 4 -0.558 3.997 -3.413 1.00 12.42 N ATOM 47 CA ARG A 4 -1.296 4.761 -2.414 1.00 40.52 C ATOM 48 C ARG A 4 -0.606 6.092 -2.129 1.00 2.14 C ATOM 49 O ARG A 4 -1.262 7.122 -1.970 1.00 35.52 O ATOM 50 CB ARG A 4 -1.429 3.956 -1.121 1.00 31.15 C ATOM 51 CG ARG A 4 -2.631 3.026 -1.103 1.00 70.43 C ATOM 52 CD ARG A 4 -2.271 1.661 -0.538 1.00 30.33 C ATOM 53 NE ARG A 4 -3.343 1.110 0.288 1.00 42.33 N ATOM 54 CZ ARG A 4 -3.351 -0.137 0.746 1.00 50.52 C ATOM 55 NH1 ARG A 4 -2.350 -0.958 0.461 1.00 42.31 N ATOM 56 NH2 ARG A 4 -4.362 -0.564 1.491 1.00 31.12 N ATOM 0 H ARG A 4 -0.130 3.142 -3.058 1.00 12.42 H new ATOM 0 HA ARG A 4 -2.291 4.965 -2.811 1.00 40.52 H new ATOM 0 HB2 ARG A 4 -0.523 3.368 -0.974 1.00 31.15 H new ATOM 0 HB3 ARG A 4 -1.501 4.645 -0.280 1.00 31.15 H new ATOM 0 HG2 ARG A 4 -3.427 3.470 -0.505 1.00 70.43 H new ATOM 0 HG3 ARG A 4 -3.019 2.911 -2.115 1.00 70.43 H new ATOM 0 HD2 ARG A 4 -2.056 0.975 -1.357 1.00 30.33 H new ATOM 0 HD3 ARG A 4 -1.361 1.743 0.057 1.00 30.33 H new ATOM 0 HE ARG A 4 -4.128 1.716 0.526 1.00 42.33 H new ATOM 0 HH11 ARG A 4 -1.571 -0.633 -0.111 1.00 42.31 H new ATOM 0 HH12 ARG A 4 -2.359 -1.915 0.814 1.00 42.31 H new ATOM 0 HH21 ARG A 4 -5.134 0.065 1.712 1.00 31.12 H new ATOM 0 HH22 ARG A 4 -4.368 -1.522 1.842 1.00 31.12 H new ATOM 70 N ILE A 5 0.721 6.063 -2.064 1.00 61.53 N ATOM 71 CA ILE A 5 1.499 7.266 -1.798 1.00 65.15 C ATOM 72 C ILE A 5 1.773 8.039 -3.084 1.00 64.53 C ATOM 73 O ILE A 5 2.086 9.229 -3.051 1.00 33.13 O ATOM 74 CB ILE A 5 2.840 6.930 -1.119 1.00 2.41 C ATOM 75 CG1 ILE A 5 3.548 8.213 -0.678 1.00 22.04 C ATOM 76 CG2 ILE A 5 3.725 6.128 -2.061 1.00 21.53 C ATOM 77 CD1 ILE A 5 4.350 8.053 0.595 1.00 11.42 C ATOM 0 H ILE A 5 1.280 5.219 -2.192 1.00 61.53 H new ATOM 0 HA ILE A 5 0.905 7.884 -1.125 1.00 65.15 H new ATOM 0 HB ILE A 5 2.641 6.324 -0.235 1.00 2.41 H new ATOM 0 HG12 ILE A 5 4.211 8.545 -1.477 1.00 22.04 H new ATOM 0 HG13 ILE A 5 2.805 8.997 -0.534 1.00 22.04 H new ATOM 0 HG21 ILE A 5 4.669 5.899 -1.566 1.00 21.53 H new ATOM 0 HG22 ILE A 5 3.222 5.200 -2.331 1.00 21.53 H new ATOM 0 HG23 ILE A 5 3.920 6.710 -2.962 1.00 21.53 H new ATOM 0 HD11 ILE A 5 4.824 9.001 0.848 1.00 11.42 H new ATOM 0 HD12 ILE A 5 3.688 7.751 1.406 1.00 11.42 H new ATOM 0 HD13 ILE A 5 5.116 7.292 0.449 1.00 11.42 H new ATOM 89 N ASP A 6 1.653 7.354 -4.216 1.00 54.03 N ATOM 90 CA ASP A 6 1.884 7.976 -5.515 1.00 2.54 C ATOM 91 C ASP A 6 0.794 8.995 -5.831 1.00 75.03 C ATOM 92 O ASP A 6 1.059 10.037 -6.430 1.00 14.02 O ATOM 93 CB ASP A 6 1.940 6.912 -6.612 1.00 14.23 C ATOM 94 CG ASP A 6 1.829 7.507 -8.002 1.00 14.23 C ATOM 95 OD1 ASP A 6 2.838 8.050 -8.498 1.00 24.14 O ATOM 96 OD2 ASP A 6 0.732 7.430 -8.594 1.00 22.50 O ATOM 0 H ASP A 6 1.397 6.368 -4.260 1.00 54.03 H new ATOM 0 HA ASP A 6 2.841 8.496 -5.476 1.00 2.54 H new ATOM 0 HB2 ASP A 6 2.876 6.359 -6.530 1.00 14.23 H new ATOM 0 HB3 ASP A 6 1.132 6.196 -6.461 1.00 14.23 H new ATOM 101 N ALA A 7 -0.434 8.685 -5.426 1.00 42.24 N ATOM 102 CA ALA A 7 -1.564 9.574 -5.666 1.00 72.41 C ATOM 103 C ALA A 7 -1.335 10.938 -5.026 1.00 13.44 C ATOM 104 O ALA A 7 -1.376 11.976 -5.687 1.00 11.11 O ATOM 105 CB ALA A 7 -2.847 8.949 -5.138 1.00 54.22 C ATOM 0 H ALA A 7 -0.671 7.825 -4.931 1.00 42.24 H new ATOM 0 HA ALA A 7 -1.659 9.719 -6.742 1.00 72.41 H new ATOM 0 HB1 ALA A 7 -3.683 9.623 -5.324 1.00 54.22 H new ATOM 0 HB2 ALA A 7 -3.026 8.001 -5.645 1.00 54.22 H new ATOM 0 HB3 ALA A 7 -2.752 8.775 -4.066 1.00 54.22 H new ATOM 111 N PRO A 8 -1.089 10.940 -3.707 1.00 53.40 N ATOM 112 CA PRO A 8 -0.849 12.172 -2.948 1.00 73.44 C ATOM 113 C PRO A 8 0.487 12.817 -3.298 1.00 64.30 C ATOM 114 O PRO A 8 0.640 14.035 -3.214 1.00 40.41 O ATOM 115 CB PRO A 8 -0.850 11.697 -1.493 1.00 43.20 C ATOM 116 CG PRO A 8 -0.460 10.261 -1.563 1.00 35.13 C ATOM 117 CD PRO A 8 -1.026 9.741 -2.855 1.00 60.23 C ATOM 0 HA PRO A 8 -1.597 12.936 -3.162 1.00 73.44 H new ATOM 0 HB2 PRO A 8 -0.146 12.269 -0.889 1.00 43.20 H new ATOM 0 HB3 PRO A 8 -1.833 11.819 -1.038 1.00 43.20 H new ATOM 0 HG2 PRO A 8 0.624 10.149 -1.539 1.00 35.13 H new ATOM 0 HG3 PRO A 8 -0.857 9.707 -0.712 1.00 35.13 H new ATOM 0 HD2 PRO A 8 -0.390 8.971 -3.291 1.00 60.23 H new ATOM 0 HD3 PRO A 8 -2.011 9.297 -2.712 1.00 60.23 H new ATOM 125 N ASP A 9 1.452 11.992 -3.690 1.00 42.14 N ATOM 126 CA ASP A 9 2.776 12.483 -4.055 1.00 23.15 C ATOM 127 C ASP A 9 2.780 13.031 -5.478 1.00 61.12 C ATOM 128 O ASP A 9 3.686 13.768 -5.869 1.00 20.45 O ATOM 129 CB ASP A 9 3.812 11.365 -3.922 1.00 50.32 C ATOM 130 CG ASP A 9 5.233 11.873 -4.066 1.00 2.13 C ATOM 131 OD1 ASP A 9 5.563 12.900 -3.436 1.00 23.13 O ATOM 132 OD2 ASP A 9 6.016 11.243 -4.807 1.00 52.33 O ATOM 0 H ASP A 9 1.342 10.981 -3.763 1.00 42.14 H new ATOM 0 HA ASP A 9 3.037 13.293 -3.373 1.00 23.15 H new ATOM 0 HB2 ASP A 9 3.698 10.882 -2.952 1.00 50.32 H new ATOM 0 HB3 ASP A 9 3.622 10.605 -4.680 1.00 50.32 H new ATOM 137 N PHE A 10 1.762 12.665 -6.250 1.00 40.52 N ATOM 138 CA PHE A 10 1.649 13.119 -7.632 1.00 31.34 C ATOM 139 C PHE A 10 1.627 14.643 -7.704 1.00 33.31 C ATOM 140 O PHE A 10 2.423 15.268 -8.404 1.00 62.14 O ATOM 141 CB PHE A 10 0.384 12.548 -8.276 1.00 60.20 C ATOM 142 CG PHE A 10 0.643 11.824 -9.566 1.00 51.04 C ATOM 143 CD1 PHE A 10 1.176 12.493 -10.657 1.00 14.35 C ATOM 144 CD2 PHE A 10 0.354 10.475 -9.689 1.00 62.52 C ATOM 145 CE1 PHE A 10 1.414 11.830 -11.845 1.00 60.22 C ATOM 146 CE2 PHE A 10 0.591 9.806 -10.875 1.00 71.54 C ATOM 147 CZ PHE A 10 1.123 10.484 -11.954 1.00 55.04 C ATOM 0 H PHE A 10 1.004 12.056 -5.943 1.00 40.52 H new ATOM 0 HA PHE A 10 2.521 12.760 -8.179 1.00 31.34 H new ATOM 0 HB2 PHE A 10 -0.094 11.864 -7.575 1.00 60.20 H new ATOM 0 HB3 PHE A 10 -0.319 13.360 -8.459 1.00 60.20 H new ATOM 0 HD1 PHE A 10 1.408 13.545 -10.577 1.00 14.35 H new ATOM 0 HD2 PHE A 10 -0.061 9.940 -8.848 1.00 62.52 H new ATOM 0 HE1 PHE A 10 1.827 12.364 -12.688 1.00 60.22 H new ATOM 0 HE2 PHE A 10 0.360 8.754 -10.958 1.00 71.54 H new ATOM 0 HZ PHE A 10 1.311 9.963 -12.881 1.00 55.04 H new ATOM 157 N PRO A 11 0.692 15.256 -6.963 1.00 10.11 N ATOM 158 CA PRO A 11 0.542 16.714 -6.925 1.00 64.14 C ATOM 159 C PRO A 11 1.701 17.397 -6.207 1.00 13.14 C ATOM 160 O PRO A 11 2.024 18.551 -6.487 1.00 51.25 O ATOM 161 CB PRO A 11 -0.762 16.917 -6.151 1.00 30.23 C ATOM 162 CG PRO A 11 -0.895 15.696 -5.307 1.00 13.20 C ATOM 163 CD PRO A 11 -0.291 14.574 -6.104 1.00 65.21 C ATOM 0 HA PRO A 11 0.531 17.149 -7.924 1.00 64.14 H new ATOM 0 HB2 PRO A 11 -0.723 17.819 -5.540 1.00 30.23 H new ATOM 0 HB3 PRO A 11 -1.611 17.026 -6.826 1.00 30.23 H new ATOM 0 HG2 PRO A 11 -0.378 15.821 -4.356 1.00 13.20 H new ATOM 0 HG3 PRO A 11 -1.941 15.492 -5.077 1.00 13.20 H new ATOM 0 HD2 PRO A 11 0.183 13.834 -5.460 1.00 65.21 H new ATOM 0 HD3 PRO A 11 -1.043 14.049 -6.693 1.00 65.21 H new ATOM 171 N SER A 12 2.322 16.677 -5.278 1.00 45.13 N ATOM 172 CA SER A 12 3.443 17.216 -4.517 1.00 23.33 C ATOM 173 C SER A 12 4.744 17.097 -5.306 1.00 75.01 C ATOM 174 O SER A 12 5.727 17.774 -5.008 1.00 44.13 O ATOM 175 CB SER A 12 3.577 16.485 -3.179 1.00 72.34 C ATOM 176 OG SER A 12 3.685 17.403 -2.105 1.00 73.51 O ATOM 0 H SER A 12 2.068 15.720 -5.034 1.00 45.13 H new ATOM 0 HA SER A 12 3.248 18.272 -4.329 1.00 23.33 H new ATOM 0 HB2 SER A 12 2.712 15.840 -3.025 1.00 72.34 H new ATOM 0 HB3 SER A 12 4.455 15.840 -3.200 1.00 72.34 H new ATOM 0 HG SER A 12 3.768 16.911 -1.261 1.00 73.51 H new ATOM 182 N SER A 13 4.739 16.231 -6.314 1.00 62.05 N ATOM 183 CA SER A 13 5.919 16.019 -7.145 1.00 53.44 C ATOM 184 C SER A 13 6.369 17.326 -7.792 1.00 71.23 C ATOM 185 O SER A 13 7.530 17.726 -7.701 1.00 33.22 O ATOM 186 CB SER A 13 5.627 14.976 -8.226 1.00 1.13 C ATOM 187 OG SER A 13 5.847 15.508 -9.521 1.00 22.23 O ATOM 0 H SER A 13 3.932 15.665 -6.575 1.00 62.05 H new ATOM 0 HA SER A 13 6.723 15.654 -6.506 1.00 53.44 H new ATOM 0 HB2 SER A 13 6.263 14.104 -8.075 1.00 1.13 H new ATOM 0 HB3 SER A 13 4.595 14.637 -8.139 1.00 1.13 H new ATOM 0 HG SER A 13 5.655 14.822 -10.194 1.00 22.23 H new ATOM 193 N PRO A 14 5.429 18.008 -8.463 1.00 34.21 N ATOM 194 CA PRO A 14 5.703 19.279 -9.138 1.00 44.43 C ATOM 195 C PRO A 14 5.964 20.414 -8.154 1.00 14.43 C ATOM 196 O PRO A 14 6.630 21.395 -8.484 1.00 64.50 O ATOM 197 CB PRO A 14 4.422 19.544 -9.932 1.00 73.43 C ATOM 198 CG PRO A 14 3.359 18.808 -9.192 1.00 12.14 C ATOM 199 CD PRO A 14 4.024 17.590 -8.613 1.00 5.20 C ATOM 0 HA PRO A 14 6.600 19.226 -9.755 1.00 44.43 H new ATOM 0 HB2 PRO A 14 4.202 20.610 -9.984 1.00 73.43 H new ATOM 0 HB3 PRO A 14 4.511 19.186 -10.958 1.00 73.43 H new ATOM 0 HG2 PRO A 14 2.930 19.429 -8.406 1.00 12.14 H new ATOM 0 HG3 PRO A 14 2.543 18.527 -9.858 1.00 12.14 H new ATOM 0 HD2 PRO A 14 3.584 17.308 -7.656 1.00 5.20 H new ATOM 0 HD3 PRO A 14 3.929 16.728 -9.273 1.00 5.20 H new ATOM 207 N ALA A 15 5.433 20.275 -6.943 1.00 64.41 N ATOM 208 CA ALA A 15 5.611 21.287 -5.910 1.00 12.21 C ATOM 209 C ALA A 15 6.973 21.153 -5.237 1.00 72.24 C ATOM 210 O ALA A 15 7.635 22.151 -4.951 1.00 62.42 O ATOM 211 CB ALA A 15 4.498 21.188 -4.877 1.00 30.10 C ATOM 0 H ALA A 15 4.876 19.471 -6.654 1.00 64.41 H new ATOM 0 HA ALA A 15 5.565 22.267 -6.385 1.00 12.21 H new ATOM 0 HB1 ALA A 15 4.644 21.950 -4.111 1.00 30.10 H new ATOM 0 HB2 ALA A 15 3.535 21.342 -5.364 1.00 30.10 H new ATOM 0 HB3 ALA A 15 4.517 20.201 -4.415 1.00 30.10 H new ATOM 217 N ILE A 16 7.384 19.914 -4.988 1.00 3.44 N ATOM 218 CA ILE A 16 8.668 19.651 -4.349 1.00 72.30 C ATOM 219 C ILE A 16 9.824 19.927 -5.304 1.00 40.11 C ATOM 220 O ILE A 16 10.852 20.478 -4.909 1.00 3.14 O ATOM 221 CB ILE A 16 8.762 18.195 -3.854 1.00 41.25 C ATOM 222 CG1 ILE A 16 7.842 17.982 -2.650 1.00 45.23 C ATOM 223 CG2 ILE A 16 10.200 17.849 -3.498 1.00 11.15 C ATOM 224 CD1 ILE A 16 7.308 16.571 -2.540 1.00 53.54 C ATOM 0 H ILE A 16 6.848 19.078 -5.219 1.00 3.44 H new ATOM 0 HA ILE A 16 8.739 20.323 -3.493 1.00 72.30 H new ATOM 0 HB ILE A 16 8.438 17.532 -4.656 1.00 41.25 H new ATOM 0 HG12 ILE A 16 8.387 18.228 -1.739 1.00 45.23 H new ATOM 0 HG13 ILE A 16 7.003 18.675 -2.717 1.00 45.23 H new ATOM 0 HG21 ILE A 16 10.251 16.817 -3.150 1.00 11.15 H new ATOM 0 HG22 ILE A 16 10.831 17.966 -4.379 1.00 11.15 H new ATOM 0 HG23 ILE A 16 10.550 18.515 -2.710 1.00 11.15 H new ATOM 0 HD11 ILE A 16 6.664 16.493 -1.664 1.00 53.54 H new ATOM 0 HD12 ILE A 16 6.735 16.328 -3.435 1.00 53.54 H new ATOM 0 HD13 ILE A 16 8.140 15.874 -2.442 1.00 53.54 H new ATOM 236 N LEU A 17 9.648 19.543 -6.564 1.00 25.15 N ATOM 237 CA LEU A 17 10.677 19.751 -7.577 1.00 74.13 C ATOM 238 C LEU A 17 10.794 21.228 -7.939 1.00 1.14 C ATOM 239 O LEU A 17 11.876 21.713 -8.266 1.00 41.52 O ATOM 240 CB LEU A 17 10.359 18.932 -8.829 1.00 62.44 C ATOM 241 CG LEU A 17 11.091 17.595 -8.960 1.00 55.12 C ATOM 242 CD1 LEU A 17 10.151 16.440 -8.650 1.00 2.01 C ATOM 243 CD2 LEU A 17 11.681 17.445 -10.355 1.00 23.45 C ATOM 0 H LEU A 17 8.803 19.086 -6.908 1.00 25.15 H new ATOM 0 HA LEU A 17 11.630 19.420 -7.165 1.00 74.13 H new ATOM 0 HB2 LEU A 17 9.286 18.740 -8.850 1.00 62.44 H new ATOM 0 HB3 LEU A 17 10.592 19.538 -9.704 1.00 62.44 H new ATOM 0 HG LEU A 17 11.907 17.577 -8.238 1.00 55.12 H new ATOM 0 HD11 LEU A 17 10.689 15.497 -8.748 1.00 2.01 H new ATOM 0 HD12 LEU A 17 9.776 16.540 -7.631 1.00 2.01 H new ATOM 0 HD13 LEU A 17 9.314 16.455 -9.348 1.00 2.01 H new ATOM 0 HD21 LEU A 17 12.198 16.488 -10.430 1.00 23.45 H new ATOM 0 HD22 LEU A 17 10.881 17.485 -11.094 1.00 23.45 H new ATOM 0 HD23 LEU A 17 12.387 18.255 -10.540 1.00 23.45 H new ATOM 255 N GLY A 18 9.672 21.939 -7.874 1.00 43.14 N ATOM 256 CA GLY A 18 9.671 23.354 -8.195 1.00 45.35 C ATOM 257 C GLY A 18 10.140 24.212 -7.037 1.00 22.12 C ATOM 258 O GLY A 18 10.696 25.292 -7.238 1.00 55.15 O ATOM 0 H GLY A 18 8.764 21.560 -7.605 1.00 43.14 H new ATOM 0 HA2 GLY A 18 10.316 23.528 -9.057 1.00 45.35 H new ATOM 0 HA3 GLY A 18 8.665 23.657 -8.483 1.00 45.35 H new ATOM 262 N LYS A 19 9.915 23.732 -5.818 1.00 64.35 N ATOM 263 CA LYS A 19 10.318 24.461 -4.622 1.00 12.02 C ATOM 264 C LYS A 19 11.804 24.267 -4.340 1.00 64.24 C ATOM 265 O LYS A 19 12.468 25.160 -3.814 1.00 33.43 O ATOM 266 CB LYS A 19 9.495 23.999 -3.417 1.00 62.30 C ATOM 267 CG LYS A 19 8.136 24.668 -3.316 1.00 14.22 C ATOM 268 CD LYS A 19 7.177 23.858 -2.460 1.00 22.45 C ATOM 269 CE LYS A 19 6.206 24.755 -1.707 1.00 44.15 C ATOM 270 NZ LYS A 19 6.599 24.924 -0.281 1.00 40.40 N ATOM 0 H LYS A 19 9.455 22.840 -5.633 1.00 64.35 H new ATOM 0 HA LYS A 19 10.135 25.522 -4.795 1.00 12.02 H new ATOM 0 HB2 LYS A 19 9.356 22.920 -3.475 1.00 62.30 H new ATOM 0 HB3 LYS A 19 10.058 24.199 -2.505 1.00 62.30 H new ATOM 0 HG2 LYS A 19 8.251 25.665 -2.891 1.00 14.22 H new ATOM 0 HG3 LYS A 19 7.716 24.794 -4.314 1.00 14.22 H new ATOM 0 HD2 LYS A 19 6.620 23.166 -3.092 1.00 22.45 H new ATOM 0 HD3 LYS A 19 7.743 23.255 -1.749 1.00 22.45 H new ATOM 0 HE2 LYS A 19 6.164 25.731 -2.190 1.00 44.15 H new ATOM 0 HE3 LYS A 19 5.204 24.330 -1.760 1.00 44.15 H new ATOM 0 HZ1 LYS A 19 5.913 25.542 0.197 1.00 40.40 H new ATOM 0 HZ2 LYS A 19 6.615 23.995 0.187 1.00 40.40 H new ATOM 0 HZ3 LYS A 19 7.545 25.353 -0.230 1.00 40.40 H new ATOM 284 N ALA A 20 12.321 23.095 -4.696 1.00 42.32 N ATOM 285 CA ALA A 20 13.730 22.786 -4.485 1.00 11.00 C ATOM 286 C ALA A 20 14.621 23.659 -5.362 1.00 60.10 C ATOM 287 O ALA A 20 15.703 24.073 -4.946 1.00 71.34 O ATOM 288 CB ALA A 20 13.994 21.313 -4.761 1.00 41.32 C ATOM 0 H ALA A 20 11.785 22.344 -5.132 1.00 42.32 H new ATOM 0 HA ALA A 20 13.971 22.998 -3.443 1.00 11.00 H new ATOM 0 HB1 ALA A 20 15.050 21.096 -4.600 1.00 41.32 H new ATOM 0 HB2 ALA A 20 13.391 20.703 -4.088 1.00 41.32 H new ATOM 0 HB3 ALA A 20 13.730 21.083 -5.793 1.00 41.32 H new ATOM 294 N ALA A 21 14.160 23.934 -6.578 1.00 14.45 N ATOM 295 CA ALA A 21 14.915 24.759 -7.512 1.00 53.15 C ATOM 296 C ALA A 21 14.940 26.216 -7.063 1.00 21.03 C ATOM 297 O ALA A 21 15.958 26.898 -7.188 1.00 53.30 O ATOM 298 CB ALA A 21 14.325 24.647 -8.911 1.00 22.44 C ATOM 0 H ALA A 21 13.267 23.597 -6.939 1.00 14.45 H new ATOM 0 HA ALA A 21 15.942 24.394 -7.531 1.00 53.15 H new ATOM 0 HB1 ALA A 21 14.899 25.268 -9.599 1.00 22.44 H new ATOM 0 HB2 ALA A 21 14.365 23.609 -9.241 1.00 22.44 H new ATOM 0 HB3 ALA A 21 13.288 24.984 -8.897 1.00 22.44 H new ATOM 304 N THR A 22 13.813 26.689 -6.538 1.00 64.54 N ATOM 305 CA THR A 22 13.706 28.065 -6.072 1.00 31.02 C ATOM 306 C THR A 22 14.318 28.225 -4.685 1.00 64.20 C ATOM 307 O THR A 22 14.729 29.320 -4.300 1.00 34.34 O ATOM 308 CB THR A 22 12.238 28.531 -6.029 1.00 63.21 C ATOM 309 OG1 THR A 22 11.630 28.352 -7.313 1.00 41.11 O ATOM 310 CG2 THR A 22 12.146 29.992 -5.618 1.00 2.43 C ATOM 0 H THR A 22 12.962 26.138 -6.425 1.00 64.54 H new ATOM 0 HA THR A 22 14.255 28.683 -6.782 1.00 31.02 H new ATOM 0 HB THR A 22 11.710 27.929 -5.290 1.00 63.21 H new ATOM 0 HG1 THR A 22 11.306 27.431 -7.396 1.00 41.11 H new ATOM 0 HG21 THR A 22 11.100 30.298 -5.595 1.00 2.43 H new ATOM 0 HG22 THR A 22 12.584 30.120 -4.628 1.00 2.43 H new ATOM 0 HG23 THR A 22 12.688 30.607 -6.336 1.00 2.43 H new ATOM 318 N ASP A 23 14.378 27.127 -3.940 1.00 32.23 N ATOM 319 CA ASP A 23 14.942 27.145 -2.595 1.00 64.02 C ATOM 320 C ASP A 23 16.465 27.217 -2.646 1.00 64.24 C ATOM 321 O ASP A 23 17.093 27.901 -1.838 1.00 14.40 O ATOM 322 CB ASP A 23 14.504 25.903 -1.818 1.00 31.10 C ATOM 323 CG ASP A 23 15.231 25.761 -0.495 1.00 53.11 C ATOM 324 OD1 ASP A 23 14.949 26.557 0.426 1.00 75.34 O ATOM 325 OD2 ASP A 23 16.081 24.854 -0.380 1.00 41.21 O ATOM 0 H ASP A 23 14.043 26.213 -4.244 1.00 32.23 H new ATOM 0 HA ASP A 23 14.570 28.033 -2.084 1.00 64.02 H new ATOM 0 HB2 ASP A 23 13.430 25.952 -1.636 1.00 31.10 H new ATOM 0 HB3 ASP A 23 14.684 25.016 -2.425 1.00 31.10 H new ATOM 330 N VAL A 24 17.055 26.504 -3.602 1.00 14.54 N ATOM 331 CA VAL A 24 18.504 26.487 -3.759 1.00 1.25 C ATOM 332 C VAL A 24 19.015 27.822 -4.290 1.00 23.33 C ATOM 333 O VAL A 24 20.097 28.276 -3.919 1.00 5.43 O ATOM 334 CB VAL A 24 18.952 25.363 -4.711 1.00 22.43 C ATOM 335 CG1 VAL A 24 20.461 25.391 -4.899 1.00 3.44 C ATOM 336 CG2 VAL A 24 18.498 24.009 -4.187 1.00 33.33 C ATOM 0 H VAL A 24 16.551 25.931 -4.279 1.00 14.54 H new ATOM 0 HA VAL A 24 18.927 26.306 -2.771 1.00 1.25 H new ATOM 0 HB VAL A 24 18.486 25.527 -5.683 1.00 22.43 H new ATOM 0 HG11 VAL A 24 20.758 24.589 -5.575 1.00 3.44 H new ATOM 0 HG12 VAL A 24 20.757 26.351 -5.322 1.00 3.44 H new ATOM 0 HG13 VAL A 24 20.950 25.253 -3.935 1.00 3.44 H new ATOM 0 HG21 VAL A 24 18.823 23.226 -4.872 1.00 33.33 H new ATOM 0 HG22 VAL A 24 18.934 23.835 -3.203 1.00 33.33 H new ATOM 0 HG23 VAL A 24 17.411 23.995 -4.109 1.00 33.33 H new ATOM 346 N VAL A 25 18.229 28.446 -5.161 1.00 30.01 N ATOM 347 CA VAL A 25 18.601 29.730 -5.743 1.00 12.13 C ATOM 348 C VAL A 25 18.527 30.845 -4.706 1.00 3.23 C ATOM 349 O VAL A 25 19.368 31.744 -4.685 1.00 20.42 O ATOM 350 CB VAL A 25 17.693 30.091 -6.934 1.00 31.35 C ATOM 351 CG1 VAL A 25 18.075 31.448 -7.505 1.00 31.33 C ATOM 352 CG2 VAL A 25 17.766 29.013 -8.004 1.00 72.42 C ATOM 0 H VAL A 25 17.330 28.083 -5.479 1.00 30.01 H new ATOM 0 HA VAL A 25 19.628 29.632 -6.095 1.00 12.13 H new ATOM 0 HB VAL A 25 16.664 30.150 -6.580 1.00 31.35 H new ATOM 0 HG11 VAL A 25 17.423 31.686 -8.345 1.00 31.33 H new ATOM 0 HG12 VAL A 25 17.966 32.211 -6.734 1.00 31.33 H new ATOM 0 HG13 VAL A 25 19.110 31.421 -7.845 1.00 31.33 H new ATOM 0 HG21 VAL A 25 17.119 29.284 -8.838 1.00 72.42 H new ATOM 0 HG22 VAL A 25 18.793 28.920 -8.357 1.00 72.42 H new ATOM 0 HG23 VAL A 25 17.439 28.062 -7.585 1.00 72.42 H new ATOM 362 N ALA A 26 17.516 30.780 -3.846 1.00 10.41 N ATOM 363 CA ALA A 26 17.334 31.783 -2.804 1.00 13.21 C ATOM 364 C ALA A 26 18.252 31.515 -1.617 1.00 23.52 C ATOM 365 O ALA A 26 18.633 32.435 -0.894 1.00 23.30 O ATOM 366 CB ALA A 26 15.881 31.817 -2.353 1.00 1.54 C ATOM 0 H ALA A 26 16.811 30.043 -3.850 1.00 10.41 H new ATOM 0 HA ALA A 26 17.597 32.755 -3.220 1.00 13.21 H new ATOM 0 HB1 ALA A 26 15.759 32.570 -1.575 1.00 1.54 H new ATOM 0 HB2 ALA A 26 15.243 32.065 -3.201 1.00 1.54 H new ATOM 0 HB3 ALA A 26 15.599 30.840 -1.960 1.00 1.54 H new ATOM 372 N ALA A 27 18.604 30.248 -1.421 1.00 72.13 N ATOM 373 CA ALA A 27 19.479 29.859 -0.322 1.00 72.34 C ATOM 374 C ALA A 27 20.941 30.120 -0.666 1.00 2.40 C ATOM 375 O ALA A 27 21.738 30.476 0.202 1.00 24.41 O ATOM 376 CB ALA A 27 19.270 28.392 0.024 1.00 23.03 C ATOM 0 H ALA A 27 18.296 29.474 -2.009 1.00 72.13 H new ATOM 0 HA ALA A 27 19.223 30.466 0.546 1.00 72.34 H new ATOM 0 HB1 ALA A 27 19.930 28.115 0.846 1.00 23.03 H new ATOM 0 HB2 ALA A 27 18.233 28.232 0.321 1.00 23.03 H new ATOM 0 HB3 ALA A 27 19.497 27.777 -0.847 1.00 23.03 H new ATOM 382 N TRP A 28 21.286 29.942 -1.936 1.00 25.12 N ATOM 383 CA TRP A 28 22.654 30.158 -2.393 1.00 44.24 C ATOM 384 C TRP A 28 23.009 31.641 -2.367 1.00 60.15 C ATOM 385 O TRP A 28 24.120 32.018 -1.993 1.00 33.43 O ATOM 386 CB TRP A 28 22.835 29.603 -3.807 1.00 21.40 C ATOM 387 CG TRP A 28 24.222 29.787 -4.345 1.00 32.21 C ATOM 388 CD1 TRP A 28 24.674 30.826 -5.107 1.00 71.33 C ATOM 389 CD2 TRP A 28 25.336 28.906 -4.162 1.00 73.04 C ATOM 390 NE1 TRP A 28 26.002 30.644 -5.410 1.00 31.22 N ATOM 391 CE2 TRP A 28 26.432 29.474 -4.841 1.00 54.12 C ATOM 392 CE3 TRP A 28 25.515 27.694 -3.490 1.00 52.12 C ATOM 393 CZ2 TRP A 28 27.686 28.870 -4.867 1.00 34.34 C ATOM 394 CZ3 TRP A 28 26.760 27.095 -3.517 1.00 11.34 C ATOM 395 CH2 TRP A 28 27.832 27.684 -4.200 1.00 64.41 C ATOM 0 H TRP A 28 20.638 29.649 -2.667 1.00 25.12 H new ATOM 0 HA TRP A 28 23.325 29.631 -1.714 1.00 44.24 H new ATOM 0 HB2 TRP A 28 22.591 28.541 -3.806 1.00 21.40 H new ATOM 0 HB3 TRP A 28 22.126 30.092 -4.475 1.00 21.40 H new ATOM 0 HD1 TRP A 28 24.076 31.667 -5.425 1.00 71.33 H new ATOM 0 HE1 TRP A 28 26.575 31.277 -5.968 1.00 31.22 H new ATOM 0 HE3 TRP A 28 24.695 27.234 -2.959 1.00 52.12 H new ATOM 0 HZ2 TRP A 28 28.514 29.321 -5.394 1.00 34.34 H new ATOM 0 HZ3 TRP A 28 26.909 26.157 -3.003 1.00 11.34 H new ATOM 0 HH2 TRP A 28 28.793 27.192 -4.200 1.00 64.41 H new ATOM 406 N LYS A 29 22.059 32.479 -2.768 1.00 11.14 N ATOM 407 CA LYS A 29 22.270 33.922 -2.789 1.00 30.31 C ATOM 408 C LYS A 29 22.222 34.500 -1.378 1.00 61.51 C ATOM 409 O LYS A 29 22.849 35.520 -1.094 1.00 15.24 O ATOM 410 CB LYS A 29 21.214 34.599 -3.665 1.00 41.42 C ATOM 411 CG LYS A 29 19.788 34.246 -3.282 1.00 15.24 C ATOM 412 CD LYS A 29 19.088 35.412 -2.603 1.00 73.20 C ATOM 413 CE LYS A 29 18.331 36.268 -3.607 1.00 13.14 C ATOM 414 NZ LYS A 29 16.942 35.776 -3.820 1.00 34.24 N ATOM 0 H LYS A 29 21.135 32.184 -3.083 1.00 11.14 H new ATOM 0 HA LYS A 29 23.258 34.114 -3.207 1.00 30.31 H new ATOM 0 HB2 LYS A 29 21.341 35.680 -3.602 1.00 41.42 H new ATOM 0 HB3 LYS A 29 21.382 34.318 -4.705 1.00 41.42 H new ATOM 0 HG2 LYS A 29 19.232 33.956 -4.174 1.00 15.24 H new ATOM 0 HG3 LYS A 29 19.792 33.384 -2.615 1.00 15.24 H new ATOM 0 HD2 LYS A 29 18.396 35.034 -1.850 1.00 73.20 H new ATOM 0 HD3 LYS A 29 19.823 36.025 -2.081 1.00 73.20 H new ATOM 0 HE2 LYS A 29 18.301 37.299 -3.255 1.00 13.14 H new ATOM 0 HE3 LYS A 29 18.865 36.271 -4.557 1.00 13.14 H new ATOM 0 HZ1 LYS A 29 16.460 36.386 -4.511 1.00 34.24 H new ATOM 0 HZ2 LYS A 29 16.971 34.801 -4.180 1.00 34.24 H new ATOM 0 HZ3 LYS A 29 16.424 35.797 -2.918 1.00 34.24 H new ATOM 428 N SER A 30 21.476 33.839 -0.498 1.00 41.41 N ATOM 429 CA SER A 30 21.345 34.289 0.883 1.00 40.22 C ATOM 430 C SER A 30 22.683 34.206 1.610 1.00 4.45 C ATOM 431 O SER A 30 23.731 34.041 0.987 1.00 33.01 O ATOM 432 CB SER A 30 20.299 33.449 1.618 1.00 21.11 C ATOM 433 OG SER A 30 20.644 33.285 2.983 1.00 40.13 O ATOM 0 H SER A 30 20.954 32.991 -0.717 1.00 41.41 H new ATOM 0 HA SER A 30 21.022 35.330 0.871 1.00 40.22 H new ATOM 0 HB2 SER A 30 19.323 33.929 1.541 1.00 21.11 H new ATOM 0 HB3 SER A 30 20.212 32.472 1.142 1.00 21.11 H new ATOM 0 HG SER A 30 19.959 32.746 3.431 1.00 40.13 H new TER 439 SER A 30