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+ -140:sc= -1.74 (180deg=-3.5!) 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 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot 84:sc= 0.0689 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 1.063 0.107 -0.211 1.00 43.15 N ATOM 2 CA VAL A 1 1.802 0.087 -1.468 1.00 63.32 C ATOM 3 C VAL A 1 2.212 1.494 -1.888 1.00 32.02 C ATOM 4 O VAL A 1 1.871 2.475 -1.227 1.00 13.20 O ATOM 5 CB VAL A 1 0.972 -0.553 -2.597 1.00 42.31 C ATOM 6 CG1 VAL A 1 0.671 -2.009 -2.279 1.00 74.21 C ATOM 7 CG2 VAL A 1 -0.313 0.230 -2.822 1.00 21.24 C ATOM 0 H1 VAL A 1 1.358 -0.698 0.378 1.00 43.15 H new ATOM 0 H2 VAL A 1 1.259 0.995 0.293 1.00 43.15 H new ATOM 0 H3 VAL A 1 0.044 0.038 -0.406 1.00 43.15 H new ATOM 0 HA VAL A 1 2.696 -0.513 -1.299 1.00 63.32 H new ATOM 0 HB VAL A 1 1.556 -0.521 -3.517 1.00 42.31 H new ATOM 0 HG11 VAL A 1 0.084 -2.444 -3.088 1.00 74.21 H new ATOM 0 HG12 VAL A 1 1.606 -2.559 -2.173 1.00 74.21 H new ATOM 0 HG13 VAL A 1 0.107 -2.069 -1.348 1.00 74.21 H new ATOM 0 HG21 VAL A 1 -0.887 -0.236 -3.623 1.00 21.24 H new ATOM 0 HG22 VAL A 1 -0.903 0.232 -1.906 1.00 21.24 H new ATOM 0 HG23 VAL A 1 -0.070 1.256 -3.099 1.00 21.24 H new ATOM 17 N LYS A 2 2.946 1.586 -2.992 1.00 13.24 N ATOM 18 CA LYS A 2 3.402 2.873 -3.503 1.00 15.54 C ATOM 19 C LYS A 2 2.298 3.565 -4.297 1.00 1.33 C ATOM 20 O LYS A 2 2.344 4.775 -4.517 1.00 72.34 O ATOM 21 CB LYS A 2 4.638 2.686 -4.384 1.00 43.42 C ATOM 22 CG LYS A 2 4.321 2.165 -5.775 1.00 53.31 C ATOM 23 CD LYS A 2 4.121 3.302 -6.764 1.00 74.50 C ATOM 24 CE LYS A 2 5.422 3.672 -7.458 1.00 4.43 C ATOM 25 NZ LYS A 2 5.324 4.982 -8.159 1.00 14.40 N ATOM 0 H LYS A 2 3.238 0.784 -3.550 1.00 13.24 H new ATOM 0 HA LYS A 2 3.662 3.502 -2.652 1.00 15.54 H new ATOM 0 HB2 LYS A 2 5.158 3.640 -4.472 1.00 43.42 H new ATOM 0 HB3 LYS A 2 5.322 1.994 -3.893 1.00 43.42 H new ATOM 0 HG2 LYS A 2 5.132 1.522 -6.117 1.00 53.31 H new ATOM 0 HG3 LYS A 2 3.421 1.551 -5.738 1.00 53.31 H new ATOM 0 HD2 LYS A 2 3.380 3.012 -7.509 1.00 74.50 H new ATOM 0 HD3 LYS A 2 3.725 4.173 -6.243 1.00 74.50 H new ATOM 0 HE2 LYS A 2 6.226 3.712 -6.724 1.00 4.43 H new ATOM 0 HE3 LYS A 2 5.684 2.895 -8.176 1.00 4.43 H new ATOM 0 HZ1 LYS A 2 6.231 5.198 -8.619 1.00 14.40 H new ATOM 0 HZ2 LYS A 2 4.573 4.936 -8.877 1.00 14.40 H new ATOM 0 HZ3 LYS A 2 5.099 5.728 -7.470 1.00 14.40 H new ATOM 39 N GLY A 3 1.306 2.789 -4.723 1.00 11.33 N ATOM 40 CA GLY A 3 0.204 3.346 -5.486 1.00 64.32 C ATOM 41 C GLY A 3 -0.658 4.281 -4.662 1.00 42.53 C ATOM 42 O GLY A 3 -1.183 5.268 -5.178 1.00 50.13 O ATOM 0 H GLY A 3 1.246 1.785 -4.553 1.00 11.33 H new ATOM 0 HA2 GLY A 3 0.598 3.885 -6.347 1.00 64.32 H new ATOM 0 HA3 GLY A 3 -0.413 2.535 -5.873 1.00 64.32 H new ATOM 46 N ARG A 4 -0.805 3.971 -3.379 1.00 14.15 N ATOM 47 CA ARG A 4 -1.613 4.790 -2.482 1.00 44.34 C ATOM 48 C ARG A 4 -0.937 6.132 -2.216 1.00 4.04 C ATOM 49 O ARG A 4 -1.601 7.164 -2.117 1.00 31.02 O ATOM 50 CB ARG A 4 -1.851 4.056 -1.162 1.00 33.22 C ATOM 51 CG ARG A 4 -0.640 4.044 -0.244 1.00 21.21 C ATOM 52 CD ARG A 4 -0.650 2.833 0.676 1.00 11.22 C ATOM 53 NE ARG A 4 0.460 2.857 1.625 1.00 13.51 N ATOM 54 CZ ARG A 4 0.548 2.047 2.674 1.00 71.12 C ATOM 55 NH1 ARG A 4 -0.403 1.153 2.906 1.00 22.54 N ATOM 56 NH2 ARG A 4 1.589 2.130 3.492 1.00 21.32 N ATOM 0 H ARG A 4 -0.375 3.159 -2.936 1.00 14.15 H new ATOM 0 HA ARG A 4 -2.573 4.975 -2.964 1.00 44.34 H new ATOM 0 HB2 ARG A 4 -2.686 4.524 -0.641 1.00 33.22 H new ATOM 0 HB3 ARG A 4 -2.144 3.028 -1.376 1.00 33.22 H new ATOM 0 HG2 ARG A 4 0.271 4.040 -0.842 1.00 21.21 H new ATOM 0 HG3 ARG A 4 -0.626 4.956 0.353 1.00 21.21 H new ATOM 0 HD2 ARG A 4 -1.593 2.800 1.222 1.00 11.22 H new ATOM 0 HD3 ARG A 4 -0.596 1.923 0.078 1.00 11.22 H new ATOM 0 HE ARG A 4 1.209 3.533 1.474 1.00 13.51 H new ATOM 0 HH11 ARG A 4 -1.204 1.086 2.278 1.00 22.54 H new ATOM 0 HH12 ARG A 4 -0.333 0.532 3.712 1.00 22.54 H new ATOM 0 HH21 ARG A 4 2.323 2.816 3.316 1.00 21.32 H new ATOM 0 HH22 ARG A 4 1.656 1.508 4.297 1.00 21.32 H new ATOM 70 N ILE A 5 0.387 6.109 -2.100 1.00 12.14 N ATOM 71 CA ILE A 5 1.152 7.323 -1.845 1.00 11.42 C ATOM 72 C ILE A 5 1.506 8.034 -3.147 1.00 73.51 C ATOM 73 O ILE A 5 1.816 9.225 -3.152 1.00 15.00 O ATOM 74 CB ILE A 5 2.448 7.020 -1.070 1.00 51.01 C ATOM 75 CG1 ILE A 5 3.224 8.312 -0.806 1.00 22.21 C ATOM 76 CG2 ILE A 5 3.306 6.028 -1.841 1.00 41.21 C ATOM 77 CD1 ILE A 5 4.198 8.206 0.347 1.00 44.45 C ATOM 0 H ILE A 5 0.952 5.263 -2.179 1.00 12.14 H new ATOM 0 HA ILE A 5 0.520 7.972 -1.239 1.00 11.42 H new ATOM 0 HB ILE A 5 2.185 6.574 -0.111 1.00 51.01 H new ATOM 0 HG12 ILE A 5 3.770 8.589 -1.708 1.00 22.21 H new ATOM 0 HG13 ILE A 5 2.517 9.116 -0.601 1.00 22.21 H new ATOM 0 HG21 ILE A 5 4.218 5.824 -1.281 1.00 41.21 H new ATOM 0 HG22 ILE A 5 2.752 5.100 -1.982 1.00 41.21 H new ATOM 0 HG23 ILE A 5 3.564 6.448 -2.813 1.00 41.21 H new ATOM 0 HD11 ILE A 5 4.713 9.158 0.477 1.00 44.45 H new ATOM 0 HD12 ILE A 5 3.656 7.959 1.260 1.00 44.45 H new ATOM 0 HD13 ILE A 5 4.928 7.425 0.136 1.00 44.45 H new ATOM 89 N ASP A 6 1.456 7.295 -4.250 1.00 32.52 N ATOM 90 CA ASP A 6 1.768 7.854 -5.560 1.00 21.11 C ATOM 91 C ASP A 6 0.690 8.838 -6.001 1.00 51.55 C ATOM 92 O ASP A 6 0.983 9.854 -6.631 1.00 43.13 O ATOM 93 CB ASP A 6 1.910 6.736 -6.594 1.00 45.44 C ATOM 94 CG ASP A 6 1.865 7.256 -8.018 1.00 3.11 C ATOM 95 OD1 ASP A 6 2.766 8.035 -8.395 1.00 24.25 O ATOM 96 OD2 ASP A 6 0.929 6.884 -8.756 1.00 23.54 O ATOM 0 H ASP A 6 1.202 6.307 -4.263 1.00 32.52 H new ATOM 0 HA ASP A 6 2.714 8.390 -5.484 1.00 21.11 H new ATOM 0 HB2 ASP A 6 2.852 6.212 -6.431 1.00 45.44 H new ATOM 0 HB3 ASP A 6 1.111 6.008 -6.450 1.00 45.44 H new ATOM 101 N ALA A 7 -0.559 8.530 -5.667 1.00 61.34 N ATOM 102 CA ALA A 7 -1.681 9.388 -6.029 1.00 24.44 C ATOM 103 C ALA A 7 -1.513 10.786 -5.444 1.00 21.12 C ATOM 104 O ALA A 7 -1.525 11.789 -6.158 1.00 31.04 O ATOM 105 CB ALA A 7 -2.990 8.770 -5.559 1.00 4.42 C ATOM 0 H ALA A 7 -0.819 7.693 -5.146 1.00 61.34 H new ATOM 0 HA ALA A 7 -1.704 9.478 -7.115 1.00 24.44 H new ATOM 0 HB1 ALA A 7 -3.820 9.421 -5.836 1.00 4.42 H new ATOM 0 HB2 ALA A 7 -3.121 7.795 -6.028 1.00 4.42 H new ATOM 0 HB3 ALA A 7 -2.968 8.651 -4.476 1.00 4.42 H new ATOM 111 N PRO A 8 -1.353 10.857 -4.114 1.00 31.20 N ATOM 112 CA PRO A 8 -1.180 12.128 -3.404 1.00 70.41 C ATOM 113 C PRO A 8 0.167 12.778 -3.699 1.00 64.32 C ATOM 114 O PRO A 8 0.296 14.002 -3.671 1.00 23.33 O ATOM 115 CB PRO A 8 -1.268 11.725 -1.930 1.00 13.31 C ATOM 116 CG PRO A 8 -0.855 10.294 -1.902 1.00 53.24 C ATOM 117 CD PRO A 8 -1.328 9.702 -3.201 1.00 33.30 C ATOM 0 HA PRO A 8 -1.923 12.867 -3.703 1.00 70.41 H new ATOM 0 HB2 PRO A 8 -0.612 12.338 -1.312 1.00 13.31 H new ATOM 0 HB3 PRO A 8 -2.280 11.852 -1.545 1.00 13.31 H new ATOM 0 HG2 PRO A 8 0.226 10.202 -1.802 1.00 53.24 H new ATOM 0 HG3 PRO A 8 -1.299 9.776 -1.052 1.00 53.24 H new ATOM 0 HD2 PRO A 8 -0.653 8.923 -3.557 1.00 33.30 H new ATOM 0 HD3 PRO A 8 -2.314 9.248 -3.100 1.00 33.30 H new ATOM 125 N ASP A 9 1.168 11.951 -3.983 1.00 1.34 N ATOM 126 CA ASP A 9 2.506 12.446 -4.285 1.00 2.33 C ATOM 127 C ASP A 9 2.597 12.920 -5.732 1.00 74.31 C ATOM 128 O ASP A 9 3.516 13.651 -6.101 1.00 22.51 O ATOM 129 CB ASP A 9 3.547 11.356 -4.026 1.00 30.13 C ATOM 130 CG ASP A 9 4.958 11.817 -4.334 1.00 52.15 C ATOM 131 OD1 ASP A 9 5.568 12.482 -3.470 1.00 74.35 O ATOM 132 OD2 ASP A 9 5.452 11.513 -5.440 1.00 25.33 O ATOM 0 H ASP A 9 1.078 10.935 -4.010 1.00 1.34 H new ATOM 0 HA ASP A 9 2.709 13.294 -3.631 1.00 2.33 H new ATOM 0 HB2 ASP A 9 3.490 11.043 -2.983 1.00 30.13 H new ATOM 0 HB3 ASP A 9 3.313 10.482 -4.634 1.00 30.13 H new ATOM 137 N PHE A 10 1.637 12.497 -6.548 1.00 52.44 N ATOM 138 CA PHE A 10 1.609 12.876 -7.956 1.00 40.33 C ATOM 139 C PHE A 10 1.572 14.394 -8.110 1.00 72.04 C ATOM 140 O PHE A 10 2.405 14.995 -8.789 1.00 73.03 O ATOM 141 CB PHE A 10 0.397 12.252 -8.651 1.00 12.05 C ATOM 142 CG PHE A 10 0.740 11.534 -9.924 1.00 74.24 C ATOM 143 CD1 PHE A 10 1.267 12.224 -11.004 1.00 75.11 C ATOM 144 CD2 PHE A 10 0.534 10.169 -10.042 1.00 64.42 C ATOM 145 CE1 PHE A 10 1.583 11.566 -12.178 1.00 24.03 C ATOM 146 CE2 PHE A 10 0.850 9.505 -11.213 1.00 13.30 C ATOM 147 CZ PHE A 10 1.374 10.205 -12.282 1.00 73.04 C ATOM 0 H PHE A 10 0.869 11.892 -6.259 1.00 52.44 H new ATOM 0 HA PHE A 10 2.519 12.503 -8.425 1.00 40.33 H new ATOM 0 HB2 PHE A 10 -0.084 11.553 -7.967 1.00 12.05 H new ATOM 0 HB3 PHE A 10 -0.330 13.035 -8.869 1.00 12.05 H new ATOM 0 HD1 PHE A 10 1.433 13.288 -10.928 1.00 75.11 H new ATOM 0 HD2 PHE A 10 0.122 9.617 -9.210 1.00 64.42 H new ATOM 0 HE1 PHE A 10 1.993 12.116 -13.013 1.00 24.03 H new ATOM 0 HE2 PHE A 10 0.687 8.440 -11.292 1.00 13.30 H new ATOM 0 HZ PHE A 10 1.620 9.689 -13.198 1.00 73.04 H new ATOM 157 N PRO A 11 0.582 15.030 -7.466 1.00 21.52 N ATOM 158 CA PRO A 11 0.411 16.485 -7.515 1.00 64.43 C ATOM 159 C PRO A 11 1.510 17.223 -6.759 1.00 44.33 C ATOM 160 O PRO A 11 1.840 18.364 -7.083 1.00 3.34 O ATOM 161 CB PRO A 11 -0.944 16.706 -6.840 1.00 32.14 C ATOM 162 CG PRO A 11 -1.117 15.529 -5.943 1.00 72.21 C ATOM 163 CD PRO A 11 -0.446 14.377 -6.638 1.00 73.43 C ATOM 0 HA PRO A 11 0.462 16.867 -8.534 1.00 64.43 H new ATOM 0 HB2 PRO A 11 -0.958 17.639 -6.276 1.00 32.14 H new ATOM 0 HB3 PRO A 11 -1.747 16.765 -7.574 1.00 32.14 H new ATOM 0 HG2 PRO A 11 -0.667 15.712 -4.967 1.00 72.21 H new ATOM 0 HG3 PRO A 11 -2.173 15.320 -5.772 1.00 72.21 H new ATOM 0 HD2 PRO A 11 -0.005 13.680 -5.926 1.00 73.43 H new ATOM 0 HD3 PRO A 11 -1.150 13.809 -7.246 1.00 73.43 H new ATOM 171 N SER A 12 2.074 16.565 -5.751 1.00 42.14 N ATOM 172 CA SER A 12 3.134 17.161 -4.947 1.00 44.31 C ATOM 173 C SER A 12 4.486 17.020 -5.640 1.00 4.50 C ATOM 174 O SER A 12 5.441 17.724 -5.310 1.00 65.43 O ATOM 175 CB SER A 12 3.186 16.505 -3.566 1.00 13.41 C ATOM 176 OG SER A 12 2.632 17.356 -2.577 1.00 31.33 O ATOM 0 H SER A 12 1.814 15.619 -5.472 1.00 42.14 H new ATOM 0 HA SER A 12 2.914 18.222 -4.830 1.00 44.31 H new ATOM 0 HB2 SER A 12 2.640 15.562 -3.587 1.00 13.41 H new ATOM 0 HB3 SER A 12 4.219 16.269 -3.310 1.00 13.41 H new ATOM 0 HG SER A 12 2.675 16.914 -1.703 1.00 31.33 H new ATOM 182 N SER A 13 4.559 16.106 -6.602 1.00 53.42 N ATOM 183 CA SER A 13 5.794 15.869 -7.340 1.00 50.31 C ATOM 184 C SER A 13 6.276 17.148 -8.018 1.00 12.41 C ATOM 185 O SER A 13 7.423 17.569 -7.863 1.00 55.25 O ATOM 186 CB SER A 13 5.586 14.772 -8.386 1.00 31.15 C ATOM 187 OG SER A 13 6.628 13.813 -8.333 1.00 10.12 O ATOM 0 H SER A 13 3.777 15.517 -6.889 1.00 53.42 H new ATOM 0 HA SER A 13 6.555 15.545 -6.630 1.00 50.31 H new ATOM 0 HB2 SER A 13 4.627 14.282 -8.218 1.00 31.15 H new ATOM 0 HB3 SER A 13 5.546 15.216 -9.381 1.00 31.15 H new ATOM 0 HG SER A 13 6.471 13.122 -9.010 1.00 10.12 H new ATOM 193 N PRO A 14 5.379 17.783 -8.788 1.00 23.21 N ATOM 194 CA PRO A 14 5.689 19.023 -9.505 1.00 53.31 C ATOM 195 C PRO A 14 5.865 20.209 -8.563 1.00 14.22 C ATOM 196 O PRO A 14 6.529 21.189 -8.900 1.00 31.41 O ATOM 197 CB PRO A 14 4.465 19.229 -10.401 1.00 42.45 C ATOM 198 CG PRO A 14 3.359 18.516 -9.703 1.00 3.31 C ATOM 199 CD PRO A 14 3.994 17.338 -9.017 1.00 43.23 C ATOM 0 HA PRO A 14 6.629 18.953 -10.053 1.00 53.31 H new ATOM 0 HB2 PRO A 14 4.238 20.288 -10.523 1.00 42.45 H new ATOM 0 HB3 PRO A 14 4.631 18.821 -11.398 1.00 42.45 H new ATOM 0 HG2 PRO A 14 2.867 19.169 -8.982 1.00 3.31 H new ATOM 0 HG3 PRO A 14 2.596 18.191 -10.411 1.00 3.31 H new ATOM 0 HD2 PRO A 14 3.489 17.098 -8.081 1.00 43.23 H new ATOM 0 HD3 PRO A 14 3.957 16.443 -9.638 1.00 43.23 H new ATOM 207 N ALA A 15 5.265 20.114 -7.380 1.00 62.44 N ATOM 208 CA ALA A 15 5.358 21.178 -6.389 1.00 21.34 C ATOM 209 C ALA A 15 6.675 21.101 -5.623 1.00 50.54 C ATOM 210 O ALA A 15 7.315 22.122 -5.367 1.00 55.12 O ATOM 211 CB ALA A 15 4.182 21.107 -5.427 1.00 34.45 C ATOM 0 H ALA A 15 4.710 19.311 -7.086 1.00 62.44 H new ATOM 0 HA ALA A 15 5.328 22.133 -6.914 1.00 21.34 H new ATOM 0 HB1 ALA A 15 4.264 21.908 -4.692 1.00 34.45 H new ATOM 0 HB2 ALA A 15 3.251 21.218 -5.982 1.00 34.45 H new ATOM 0 HB3 ALA A 15 4.187 20.144 -4.916 1.00 34.45 H new ATOM 217 N ILE A 16 7.074 19.887 -5.261 1.00 33.02 N ATOM 218 CA ILE A 16 8.315 19.679 -4.525 1.00 72.12 C ATOM 219 C ILE A 16 9.527 19.838 -5.436 1.00 42.42 C ATOM 220 O ILE A 16 10.579 20.318 -5.010 1.00 71.23 O ATOM 221 CB ILE A 16 8.356 18.284 -3.874 1.00 20.11 C ATOM 222 CG1 ILE A 16 9.508 18.199 -2.871 1.00 3.22 C ATOM 223 CG2 ILE A 16 8.493 17.206 -4.939 1.00 3.12 C ATOM 224 CD1 ILE A 16 9.327 19.094 -1.665 1.00 13.30 C ATOM 0 H ILE A 16 6.556 19.032 -5.465 1.00 33.02 H new ATOM 0 HA ILE A 16 8.349 20.437 -3.743 1.00 72.12 H new ATOM 0 HB ILE A 16 7.420 18.122 -3.339 1.00 20.11 H new ATOM 0 HG12 ILE A 16 9.611 17.167 -2.535 1.00 3.22 H new ATOM 0 HG13 ILE A 16 10.438 18.465 -3.374 1.00 3.22 H new ATOM 0 HG21 ILE A 16 8.521 16.226 -4.463 1.00 3.12 H new ATOM 0 HG22 ILE A 16 7.642 17.256 -5.619 1.00 3.12 H new ATOM 0 HG23 ILE A 16 9.415 17.363 -5.499 1.00 3.12 H new ATOM 0 HD11 ILE A 16 10.181 18.982 -0.997 1.00 13.30 H new ATOM 0 HD12 ILE A 16 9.254 20.132 -1.990 1.00 13.30 H new ATOM 0 HD13 ILE A 16 8.415 18.814 -1.138 1.00 13.30 H new ATOM 236 N LEU A 17 9.373 19.435 -6.693 1.00 2.15 N ATOM 237 CA LEU A 17 10.455 19.535 -7.666 1.00 61.21 C ATOM 238 C LEU A 17 10.632 20.975 -8.138 1.00 25.55 C ATOM 239 O LEU A 17 11.744 21.407 -8.439 1.00 10.43 O ATOM 240 CB LEU A 17 10.176 18.625 -8.863 1.00 74.24 C ATOM 241 CG LEU A 17 11.379 18.285 -9.743 1.00 70.15 C ATOM 242 CD1 LEU A 17 11.988 16.956 -9.324 1.00 44.14 C ATOM 243 CD2 LEU A 17 10.974 18.249 -11.210 1.00 1.11 C ATOM 0 H LEU A 17 8.510 19.036 -7.062 1.00 2.15 H new ATOM 0 HA LEU A 17 11.377 19.215 -7.181 1.00 61.21 H new ATOM 0 HB2 LEU A 17 9.747 17.694 -8.493 1.00 74.24 H new ATOM 0 HB3 LEU A 17 9.418 19.100 -9.486 1.00 74.24 H new ATOM 0 HG LEU A 17 12.131 19.063 -9.613 1.00 70.15 H new ATOM 0 HD11 LEU A 17 12.843 16.730 -9.961 1.00 44.14 H new ATOM 0 HD12 LEU A 17 12.315 17.017 -8.286 1.00 44.14 H new ATOM 0 HD13 LEU A 17 11.243 16.167 -9.424 1.00 44.14 H new ATOM 0 HD21 LEU A 17 11.843 18.006 -11.821 1.00 1.11 H new ATOM 0 HD22 LEU A 17 10.204 17.492 -11.356 1.00 1.11 H new ATOM 0 HD23 LEU A 17 10.585 19.224 -11.504 1.00 1.11 H new ATOM 255 N GLY A 18 9.528 21.713 -8.197 1.00 22.10 N ATOM 256 CA GLY A 18 9.584 23.097 -8.630 1.00 74.24 C ATOM 257 C GLY A 18 9.993 24.038 -7.515 1.00 31.33 C ATOM 258 O GLY A 18 10.580 25.091 -7.764 1.00 70.11 O ATOM 0 H GLY A 18 8.596 21.377 -7.953 1.00 22.10 H new ATOM 0 HA2 GLY A 18 10.290 23.188 -9.455 1.00 74.24 H new ATOM 0 HA3 GLY A 18 8.608 23.394 -9.012 1.00 74.24 H new ATOM 262 N LYS A 19 9.681 23.659 -6.280 1.00 4.43 N ATOM 263 CA LYS A 19 10.020 24.476 -5.120 1.00 53.54 C ATOM 264 C LYS A 19 11.481 24.286 -4.728 1.00 63.40 C ATOM 265 O LYS A 19 12.122 25.205 -4.220 1.00 45.13 O ATOM 266 CB LYS A 19 9.113 24.123 -3.939 1.00 62.43 C ATOM 267 CG LYS A 19 7.738 24.762 -4.015 1.00 54.33 C ATOM 268 CD LYS A 19 6.777 24.140 -3.016 1.00 22.03 C ATOM 269 CE LYS A 19 5.657 25.100 -2.647 1.00 10.41 C ATOM 270 NZ LYS A 19 4.364 24.391 -2.441 1.00 11.35 N ATOM 0 H LYS A 19 9.194 22.791 -6.056 1.00 4.43 H new ATOM 0 HA LYS A 19 9.868 25.522 -5.387 1.00 53.54 H new ATOM 0 HB2 LYS A 19 8.999 23.040 -3.891 1.00 62.43 H new ATOM 0 HB3 LYS A 19 9.598 24.434 -3.014 1.00 62.43 H new ATOM 0 HG2 LYS A 19 7.822 25.832 -3.823 1.00 54.33 H new ATOM 0 HG3 LYS A 19 7.339 24.650 -5.023 1.00 54.33 H new ATOM 0 HD2 LYS A 19 6.352 23.229 -3.437 1.00 22.03 H new ATOM 0 HD3 LYS A 19 7.322 23.852 -2.117 1.00 22.03 H new ATOM 0 HE2 LYS A 19 5.925 25.638 -1.738 1.00 10.41 H new ATOM 0 HE3 LYS A 19 5.542 25.844 -3.435 1.00 10.41 H new ATOM 0 HZ1 LYS A 19 3.626 25.080 -2.191 1.00 11.35 H new ATOM 0 HZ2 LYS A 19 4.095 23.898 -3.316 1.00 11.35 H new ATOM 0 HZ3 LYS A 19 4.466 23.699 -1.671 1.00 11.35 H new ATOM 284 N ALA A 20 12.002 23.087 -4.968 1.00 60.31 N ATOM 285 CA ALA A 20 13.389 22.777 -4.643 1.00 12.10 C ATOM 286 C ALA A 20 14.349 23.574 -5.519 1.00 2.30 C ATOM 287 O ALA A 20 15.409 24.004 -5.063 1.00 73.45 O ATOM 288 CB ALA A 20 13.646 21.285 -4.796 1.00 44.41 C ATOM 0 H ALA A 20 11.484 22.314 -5.386 1.00 60.31 H new ATOM 0 HA ALA A 20 13.566 23.060 -3.605 1.00 12.10 H new ATOM 0 HB1 ALA A 20 14.685 21.068 -4.550 1.00 44.41 H new ATOM 0 HB2 ALA A 20 12.991 20.732 -4.123 1.00 44.41 H new ATOM 0 HB3 ALA A 20 13.446 20.985 -5.825 1.00 44.41 H new ATOM 294 N ALA A 21 13.972 23.768 -6.778 1.00 53.14 N ATOM 295 CA ALA A 21 14.799 24.515 -7.718 1.00 23.14 C ATOM 296 C ALA A 21 14.822 25.999 -7.369 1.00 40.32 C ATOM 297 O ALA A 21 15.859 26.656 -7.471 1.00 54.41 O ATOM 298 CB ALA A 21 14.298 24.312 -9.140 1.00 12.33 C ATOM 0 H ALA A 21 13.098 23.418 -7.171 1.00 53.14 H new ATOM 0 HA ALA A 21 15.819 24.136 -7.647 1.00 23.14 H new ATOM 0 HB1 ALA A 21 14.925 24.876 -9.831 1.00 12.33 H new ATOM 0 HB2 ALA A 21 14.341 23.253 -9.393 1.00 12.33 H new ATOM 0 HB3 ALA A 21 13.269 24.662 -9.217 1.00 12.33 H new ATOM 304 N THR A 22 13.672 26.524 -6.958 1.00 34.22 N ATOM 305 CA THR A 22 13.559 27.931 -6.596 1.00 42.12 C ATOM 306 C THR A 22 14.079 28.179 -5.185 1.00 45.40 C ATOM 307 O THR A 22 14.482 29.293 -4.849 1.00 14.35 O ATOM 308 CB THR A 22 12.101 28.420 -6.687 1.00 22.31 C ATOM 309 OG1 THR A 22 11.575 28.151 -7.991 1.00 51.33 O ATOM 310 CG2 THR A 22 12.011 29.910 -6.395 1.00 33.23 C ATOM 0 H THR A 22 12.805 25.995 -6.868 1.00 34.22 H new ATOM 0 HA THR A 22 14.167 28.490 -7.308 1.00 42.12 H new ATOM 0 HB THR A 22 11.514 27.884 -5.941 1.00 22.31 H new ATOM 0 HG1 THR A 22 11.243 27.230 -8.026 1.00 51.33 H new ATOM 0 HG21 THR A 22 10.972 30.232 -6.465 1.00 33.23 H new ATOM 0 HG22 THR A 22 12.385 30.107 -5.390 1.00 33.23 H new ATOM 0 HG23 THR A 22 12.611 30.460 -7.120 1.00 33.23 H new ATOM 318 N ASP A 23 14.070 27.135 -4.364 1.00 14.43 N ATOM 319 CA ASP A 23 14.543 27.240 -2.988 1.00 54.12 C ATOM 320 C ASP A 23 16.066 27.292 -2.940 1.00 65.31 C ATOM 321 O ASP A 23 16.648 28.023 -2.139 1.00 4.12 O ATOM 322 CB ASP A 23 14.033 26.059 -2.160 1.00 45.40 C ATOM 323 CG ASP A 23 12.620 26.273 -1.655 1.00 60.02 C ATOM 324 OD1 ASP A 23 12.218 27.444 -1.495 1.00 5.33 O ATOM 325 OD2 ASP A 23 11.916 25.269 -1.420 1.00 34.23 O ATOM 0 H ASP A 23 13.740 26.206 -4.627 1.00 14.43 H new ATOM 0 HA ASP A 23 14.153 28.166 -2.565 1.00 54.12 H new ATOM 0 HB2 ASP A 23 14.066 25.153 -2.766 1.00 45.40 H new ATOM 0 HB3 ASP A 23 14.699 25.900 -1.312 1.00 45.40 H new ATOM 330 N VAL A 24 16.708 26.509 -3.803 1.00 14.44 N ATOM 331 CA VAL A 24 18.164 26.466 -3.859 1.00 31.33 C ATOM 332 C VAL A 24 18.730 27.756 -4.440 1.00 44.22 C ATOM 333 O VAL A 24 19.795 28.220 -4.031 1.00 31.34 O ATOM 334 CB VAL A 24 18.658 25.275 -4.702 1.00 53.32 C ATOM 335 CG1 VAL A 24 20.176 25.275 -4.788 1.00 43.24 C ATOM 336 CG2 VAL A 24 18.148 23.964 -4.122 1.00 42.45 C ATOM 0 H VAL A 24 16.242 25.896 -4.472 1.00 14.44 H new ATOM 0 HA VAL A 24 18.517 26.348 -2.835 1.00 31.33 H new ATOM 0 HB VAL A 24 18.261 25.378 -5.712 1.00 53.32 H new ATOM 0 HG11 VAL A 24 20.506 24.427 -5.387 1.00 43.24 H new ATOM 0 HG12 VAL A 24 20.514 26.201 -5.253 1.00 43.24 H new ATOM 0 HG13 VAL A 24 20.597 25.197 -3.786 1.00 43.24 H new ATOM 0 HG21 VAL A 24 18.506 23.133 -4.730 1.00 42.45 H new ATOM 0 HG22 VAL A 24 18.514 23.851 -3.101 1.00 42.45 H new ATOM 0 HG23 VAL A 24 17.058 23.967 -4.119 1.00 42.45 H new ATOM 346 N VAL A 25 18.011 28.333 -5.398 1.00 3.12 N ATOM 347 CA VAL A 25 18.441 29.572 -6.035 1.00 61.14 C ATOM 348 C VAL A 25 18.340 30.749 -5.072 1.00 43.33 C ATOM 349 O VAL A 25 19.180 31.649 -5.086 1.00 31.13 O ATOM 350 CB VAL A 25 17.603 29.877 -7.291 1.00 70.22 C ATOM 351 CG1 VAL A 25 18.043 31.189 -7.922 1.00 4.25 C ATOM 352 CG2 VAL A 25 17.707 28.735 -8.291 1.00 35.34 C ATOM 0 H VAL A 25 17.128 27.962 -5.750 1.00 3.12 H new ATOM 0 HA VAL A 25 19.482 29.433 -6.326 1.00 61.14 H new ATOM 0 HB VAL A 25 16.559 29.976 -6.994 1.00 70.22 H new ATOM 0 HG11 VAL A 25 17.439 31.387 -8.808 1.00 4.25 H new ATOM 0 HG12 VAL A 25 17.912 31.999 -7.205 1.00 4.25 H new ATOM 0 HG13 VAL A 25 19.093 31.122 -8.206 1.00 4.25 H new ATOM 0 HG21 VAL A 25 17.109 28.967 -9.172 1.00 35.34 H new ATOM 0 HG22 VAL A 25 18.748 28.602 -8.584 1.00 35.34 H new ATOM 0 HG23 VAL A 25 17.338 27.817 -7.834 1.00 35.34 H new ATOM 362 N ALA A 26 17.307 30.736 -4.237 1.00 1.35 N ATOM 363 CA ALA A 26 17.098 31.802 -3.264 1.00 74.22 C ATOM 364 C ALA A 26 17.986 31.610 -2.040 1.00 12.04 C ATOM 365 O ALA A 26 18.429 32.579 -1.425 1.00 1.42 O ATOM 366 CB ALA A 26 15.634 31.861 -2.853 1.00 31.20 C ATOM 0 H ALA A 26 16.602 30.000 -4.214 1.00 1.35 H new ATOM 0 HA ALA A 26 17.371 32.747 -3.733 1.00 74.22 H new ATOM 0 HB1 ALA A 26 15.492 32.661 -2.126 1.00 31.20 H new ATOM 0 HB2 ALA A 26 15.017 32.054 -3.731 1.00 31.20 H new ATOM 0 HB3 ALA A 26 15.343 30.910 -2.407 1.00 31.20 H new ATOM 372 N ALA A 27 18.241 30.353 -1.691 1.00 0.35 N ATOM 373 CA ALA A 27 19.077 30.035 -0.540 1.00 64.00 C ATOM 374 C ALA A 27 20.557 30.155 -0.887 1.00 44.12 C ATOM 375 O ALA A 27 21.403 30.286 -0.002 1.00 63.44 O ATOM 376 CB ALA A 27 18.765 28.636 -0.031 1.00 75.42 C ATOM 0 H ALA A 27 17.881 29.539 -2.189 1.00 0.35 H new ATOM 0 HA ALA A 27 18.855 30.754 0.248 1.00 64.00 H new ATOM 0 HB1 ALA A 27 19.397 28.412 0.829 1.00 75.42 H new ATOM 0 HB2 ALA A 27 17.717 28.582 0.265 1.00 75.42 H new ATOM 0 HB3 ALA A 27 18.957 27.910 -0.821 1.00 75.42 H new ATOM 382 N TRP A 28 20.863 30.109 -2.179 1.00 14.42 N ATOM 383 CA TRP A 28 22.242 30.212 -2.642 1.00 52.42 C ATOM 384 C TRP A 28 22.865 31.534 -2.207 1.00 51.21 C ATOM 385 O TRP A 28 24.087 31.656 -2.115 1.00 74.04 O ATOM 386 CB TRP A 28 22.301 30.083 -4.165 1.00 53.41 C ATOM 387 CG TRP A 28 23.107 28.909 -4.631 1.00 34.30 C ATOM 388 CD1 TRP A 28 23.041 27.630 -4.156 1.00 24.10 C ATOM 389 CD2 TRP A 28 24.100 28.906 -5.662 1.00 71.41 C ATOM 390 NE1 TRP A 28 23.934 26.832 -4.830 1.00 4.02 N ATOM 391 CE2 TRP A 28 24.595 27.591 -5.759 1.00 63.54 C ATOM 392 CE3 TRP A 28 24.617 29.885 -6.514 1.00 64.10 C ATOM 393 CZ2 TRP A 28 25.583 27.233 -6.673 1.00 50.34 C ATOM 394 CZ3 TRP A 28 25.598 29.529 -7.420 1.00 71.23 C ATOM 395 CH2 TRP A 28 26.072 28.212 -7.495 1.00 51.30 C ATOM 0 H TRP A 28 20.175 30.001 -2.924 1.00 14.42 H new ATOM 0 HA TRP A 28 22.812 29.398 -2.193 1.00 52.42 H new ATOM 0 HB2 TRP A 28 21.287 29.996 -4.555 1.00 53.41 H new ATOM 0 HB3 TRP A 28 22.726 30.995 -4.584 1.00 53.41 H new ATOM 0 HD1 TRP A 28 22.384 27.295 -3.367 1.00 24.10 H new ATOM 0 HE1 TRP A 28 24.081 25.836 -4.665 1.00 4.02 H new ATOM 0 HE3 TRP A 28 24.256 30.902 -6.466 1.00 64.10 H new ATOM 0 HZ2 TRP A 28 25.950 26.219 -6.731 1.00 50.34 H new ATOM 0 HZ3 TRP A 28 26.006 30.278 -8.082 1.00 71.23 H new ATOM 0 HH2 TRP A 28 26.838 27.965 -8.215 1.00 51.30 H new ATOM 406 N LYS A 29 22.018 32.523 -1.940 1.00 23.22 N ATOM 407 CA LYS A 29 22.485 33.836 -1.513 1.00 5.35 C ATOM 408 C LYS A 29 23.122 33.764 -0.128 1.00 70.42 C ATOM 409 O LYS A 29 24.064 34.497 0.171 1.00 23.33 O ATOM 410 CB LYS A 29 21.325 34.834 -1.500 1.00 61.12 C ATOM 411 CG LYS A 29 20.293 34.553 -0.422 1.00 73.21 C ATOM 412 CD LYS A 29 20.619 35.288 0.867 1.00 34.12 C ATOM 413 CE LYS A 29 19.556 36.324 1.202 1.00 22.41 C ATOM 414 NZ LYS A 29 20.129 37.490 1.929 1.00 13.23 N ATOM 0 H LYS A 29 21.004 32.439 -2.012 1.00 23.22 H new ATOM 0 HA LYS A 29 23.239 34.174 -2.224 1.00 5.35 H new ATOM 0 HB2 LYS A 29 21.723 35.839 -1.357 1.00 61.12 H new ATOM 0 HB3 LYS A 29 20.834 34.821 -2.473 1.00 61.12 H new ATOM 0 HG2 LYS A 29 19.306 34.854 -0.774 1.00 73.21 H new ATOM 0 HG3 LYS A 29 20.249 33.481 -0.230 1.00 73.21 H new ATOM 0 HD2 LYS A 29 20.701 34.572 1.685 1.00 34.12 H new ATOM 0 HD3 LYS A 29 21.589 35.777 0.773 1.00 34.12 H new ATOM 0 HE2 LYS A 29 19.080 36.667 0.283 1.00 22.41 H new ATOM 0 HE3 LYS A 29 18.778 35.863 1.811 1.00 22.41 H new ATOM 0 HZ1 LYS A 29 19.374 38.173 2.139 1.00 13.23 H new ATOM 0 HZ2 LYS A 29 20.561 37.167 2.818 1.00 13.23 H new ATOM 0 HZ3 LYS A 29 20.853 37.946 1.338 1.00 13.23 H new ATOM 428 N SER A 30 22.602 32.874 0.711 1.00 12.14 N ATOM 429 CA SER A 30 23.118 32.707 2.065 1.00 41.51 C ATOM 430 C SER A 30 24.582 32.277 2.039 1.00 54.40 C ATOM 431 O SER A 30 25.431 32.892 2.683 1.00 73.51 O ATOM 432 CB SER A 30 22.285 31.676 2.828 1.00 70.21 C ATOM 433 OG SER A 30 22.267 31.961 4.216 1.00 71.51 O ATOM 0 H SER A 30 21.824 32.257 0.477 1.00 12.14 H new ATOM 0 HA SER A 30 23.048 33.668 2.575 1.00 41.51 H new ATOM 0 HB2 SER A 30 21.266 31.670 2.442 1.00 70.21 H new ATOM 0 HB3 SER A 30 22.695 30.679 2.664 1.00 70.21 H new ATOM 0 HG SER A 30 21.727 31.289 4.681 1.00 71.51 H new TER 439 SER A 30