USER MOD reduce.3.24.130724 H: found=0, std=0, add=249, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 247 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 GLY N :NH3+ -176:sc= -0.0934 (180deg=-0.194) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 83:sc= 1.3 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.513 1.507 0.004 1.00 72.30 N ATOM 2 CA GLY A 1 2.483 0.439 0.164 1.00 41.45 C ATOM 3 C GLY A 1 2.176 -0.759 -0.713 1.00 3.14 C ATOM 4 O GLY A 1 3.043 -1.600 -0.953 1.00 41.52 O ATOM 0 H1 GLY A 1 1.804 2.328 0.572 1.00 72.30 H new ATOM 0 H2 GLY A 1 1.460 1.781 -0.998 1.00 72.30 H new ATOM 0 H3 GLY A 1 0.579 1.178 0.323 1.00 72.30 H new ATOM 0 HA2 GLY A 1 3.477 0.816 -0.076 1.00 41.45 H new ATOM 0 HA3 GLY A 1 2.505 0.125 1.208 1.00 41.45 H new ATOM 8 N PHE A 2 0.939 -0.839 -1.190 1.00 73.41 N ATOM 9 CA PHE A 2 0.519 -1.945 -2.043 1.00 34.55 C ATOM 10 C PHE A 2 1.185 -1.860 -3.412 1.00 42.04 C ATOM 11 O PHE A 2 1.118 -2.798 -4.208 1.00 2.44 O ATOM 12 CB PHE A 2 -1.003 -1.944 -2.202 1.00 71.54 C ATOM 13 CG PHE A 2 -1.696 -2.969 -1.350 1.00 11.43 C ATOM 14 CD1 PHE A 2 -1.869 -2.756 0.009 1.00 64.24 C ATOM 15 CD2 PHE A 2 -2.176 -4.143 -1.907 1.00 25.25 C ATOM 16 CE1 PHE A 2 -2.505 -3.697 0.795 1.00 32.34 C ATOM 17 CE2 PHE A 2 -2.813 -5.088 -1.125 1.00 14.13 C ATOM 18 CZ PHE A 2 -2.979 -4.864 0.228 1.00 53.00 C ATOM 0 H PHE A 2 0.210 -0.152 -1.001 1.00 73.41 H new ATOM 0 HA PHE A 2 0.827 -2.876 -1.567 1.00 34.55 H new ATOM 0 HB2 PHE A 2 -1.386 -0.955 -1.950 1.00 71.54 H new ATOM 0 HB3 PHE A 2 -1.251 -2.125 -3.248 1.00 71.54 H new ATOM 0 HD1 PHE A 2 -1.503 -1.845 0.458 1.00 64.24 H new ATOM 0 HD2 PHE A 2 -2.051 -4.322 -2.965 1.00 25.25 H new ATOM 0 HE1 PHE A 2 -2.632 -3.520 1.853 1.00 32.34 H new ATOM 0 HE2 PHE A 2 -3.180 -6.000 -1.571 1.00 14.13 H new ATOM 0 HZ PHE A 2 -3.478 -5.600 0.841 1.00 53.00 H new ATOM 28 N PHE A 3 1.828 -0.728 -3.681 1.00 61.43 N ATOM 29 CA PHE A 3 2.506 -0.518 -4.955 1.00 70.53 C ATOM 30 C PHE A 3 4.021 -0.581 -4.782 1.00 53.10 C ATOM 31 O PHE A 3 4.762 -0.724 -5.754 1.00 31.11 O ATOM 32 CB PHE A 3 2.105 0.831 -5.554 1.00 40.32 C ATOM 33 CG PHE A 3 2.478 0.979 -7.002 1.00 10.34 C ATOM 34 CD1 PHE A 3 1.874 0.194 -7.970 1.00 71.11 C ATOM 35 CD2 PHE A 3 3.432 1.904 -7.394 1.00 1.33 C ATOM 36 CE1 PHE A 3 2.216 0.328 -9.302 1.00 71.45 C ATOM 37 CE2 PHE A 3 3.778 2.043 -8.725 1.00 31.12 C ATOM 38 CZ PHE A 3 3.168 1.254 -9.680 1.00 41.15 C ATOM 0 H PHE A 3 1.894 0.058 -3.034 1.00 61.43 H new ATOM 0 HA PHE A 3 2.203 -1.314 -5.635 1.00 70.53 H new ATOM 0 HB2 PHE A 3 1.028 0.960 -5.450 1.00 40.32 H new ATOM 0 HB3 PHE A 3 2.579 1.629 -4.982 1.00 40.32 H new ATOM 0 HD1 PHE A 3 1.128 -0.531 -7.681 1.00 71.11 H new ATOM 0 HD2 PHE A 3 3.911 2.524 -6.651 1.00 1.33 H new ATOM 0 HE1 PHE A 3 1.739 -0.291 -10.047 1.00 71.45 H new ATOM 0 HE2 PHE A 3 4.524 2.767 -9.017 1.00 31.12 H new ATOM 0 HZ PHE A 3 3.435 1.361 -10.721 1.00 41.15 H new ATOM 48 N ALA A 4 4.473 -0.472 -3.537 1.00 51.31 N ATOM 49 CA ALA A 4 5.898 -0.517 -3.235 1.00 62.13 C ATOM 50 C ALA A 4 6.221 -1.660 -2.278 1.00 54.33 C ATOM 51 O ALA A 4 7.297 -1.697 -1.680 1.00 73.20 O ATOM 52 CB ALA A 4 6.356 0.810 -2.649 1.00 0.20 C ATOM 0 H ALA A 4 3.873 -0.352 -2.721 1.00 51.31 H new ATOM 0 HA ALA A 4 6.436 -0.695 -4.166 1.00 62.13 H new ATOM 0 HB1 ALA A 4 7.422 0.762 -2.428 1.00 0.20 H new ATOM 0 HB2 ALA A 4 6.170 1.608 -3.367 1.00 0.20 H new ATOM 0 HB3 ALA A 4 5.804 1.012 -1.731 1.00 0.20 H new ATOM 58 N LEU A 5 5.282 -2.589 -2.137 1.00 64.53 N ATOM 59 CA LEU A 5 5.467 -3.734 -1.252 1.00 15.04 C ATOM 60 C LEU A 5 6.307 -4.814 -1.925 1.00 61.00 C ATOM 61 O LEU A 5 6.785 -5.741 -1.270 1.00 52.10 O ATOM 62 CB LEU A 5 4.110 -4.309 -0.841 1.00 20.51 C ATOM 63 CG LEU A 5 4.135 -5.703 -0.212 1.00 12.12 C ATOM 64 CD1 LEU A 5 3.015 -5.849 0.807 1.00 41.40 C ATOM 65 CD2 LEU A 5 4.024 -6.775 -1.286 1.00 33.10 C ATOM 0 H LEU A 5 4.386 -2.572 -2.624 1.00 64.53 H new ATOM 0 HA LEU A 5 5.995 -3.392 -0.362 1.00 15.04 H new ATOM 0 HB2 LEU A 5 3.645 -3.621 -0.134 1.00 20.51 H new ATOM 0 HB3 LEU A 5 3.469 -4.341 -1.722 1.00 20.51 H new ATOM 0 HG LEU A 5 5.087 -5.831 0.304 1.00 12.12 H new ATOM 0 HD11 LEU A 5 3.049 -6.847 1.244 1.00 41.40 H new ATOM 0 HD12 LEU A 5 3.139 -5.104 1.593 1.00 41.40 H new ATOM 0 HD13 LEU A 5 2.054 -5.701 0.315 1.00 41.40 H new ATOM 0 HD21 LEU A 5 4.043 -7.760 -0.820 1.00 33.10 H new ATOM 0 HD22 LEU A 5 3.088 -6.649 -1.830 1.00 33.10 H new ATOM 0 HD23 LEU A 5 4.861 -6.684 -1.978 1.00 33.10 H new ATOM 77 N ILE A 6 6.485 -4.687 -3.236 1.00 1.54 N ATOM 78 CA ILE A 6 7.271 -5.650 -3.997 1.00 10.25 C ATOM 79 C ILE A 6 8.724 -5.661 -3.535 1.00 2.03 C ATOM 80 O ILE A 6 9.286 -6.703 -3.196 1.00 10.10 O ATOM 81 CB ILE A 6 7.226 -5.346 -5.506 1.00 20.13 C ATOM 82 CG1 ILE A 6 6.024 -6.038 -6.152 1.00 20.22 C ATOM 83 CG2 ILE A 6 8.520 -5.787 -6.173 1.00 71.15 C ATOM 84 CD1 ILE A 6 4.760 -5.951 -5.325 1.00 42.31 C ATOM 0 H ILE A 6 6.095 -3.926 -3.793 1.00 1.54 H new ATOM 0 HA ILE A 6 6.828 -6.630 -3.819 1.00 10.25 H new ATOM 0 HB ILE A 6 7.118 -4.270 -5.642 1.00 20.13 H new ATOM 0 HG12 ILE A 6 5.840 -5.592 -7.129 1.00 20.22 H new ATOM 0 HG13 ILE A 6 6.267 -7.087 -6.321 1.00 20.22 H new ATOM 0 HG21 ILE A 6 8.473 -5.566 -7.239 1.00 71.15 H new ATOM 0 HG22 ILE A 6 9.359 -5.253 -5.728 1.00 71.15 H new ATOM 0 HG23 ILE A 6 8.656 -6.859 -6.031 1.00 71.15 H new ATOM 0 HD11 ILE A 6 3.950 -6.463 -5.844 1.00 42.31 H new ATOM 0 HD12 ILE A 6 4.926 -6.423 -4.357 1.00 42.31 H new ATOM 0 HD13 ILE A 6 4.493 -4.905 -5.178 1.00 42.31 H new ATOM 96 N PRO A 7 9.349 -4.474 -3.518 1.00 71.11 N ATOM 97 CA PRO A 7 10.745 -4.320 -3.097 1.00 74.02 C ATOM 98 C PRO A 7 10.927 -4.547 -1.600 1.00 61.24 C ATOM 99 O PRO A 7 12.010 -4.917 -1.145 1.00 52.33 O ATOM 100 CB PRO A 7 11.066 -2.868 -3.461 1.00 25.42 C ATOM 101 CG PRO A 7 9.749 -2.174 -3.450 1.00 15.11 C ATOM 102 CD PRO A 7 8.741 -3.191 -3.909 1.00 34.24 C ATOM 0 HA PRO A 7 11.399 -5.049 -3.576 1.00 74.02 H new ATOM 0 HB2 PRO A 7 11.754 -2.423 -2.742 1.00 25.42 H new ATOM 0 HB3 PRO A 7 11.540 -2.801 -4.440 1.00 25.42 H new ATOM 0 HG2 PRO A 7 9.508 -1.809 -2.451 1.00 15.11 H new ATOM 0 HG3 PRO A 7 9.759 -1.308 -4.112 1.00 15.11 H new ATOM 0 HD2 PRO A 7 7.773 -3.042 -3.430 1.00 34.24 H new ATOM 0 HD3 PRO A 7 8.576 -3.136 -4.985 1.00 34.24 H new ATOM 110 N LYS A 8 9.861 -4.325 -0.839 1.00 4.53 N ATOM 111 CA LYS A 8 9.903 -4.506 0.607 1.00 35.54 C ATOM 112 C LYS A 8 9.646 -5.963 0.980 1.00 24.30 C ATOM 113 O LYS A 8 10.042 -6.417 2.054 1.00 31.51 O ATOM 114 CB LYS A 8 8.867 -3.606 1.285 1.00 21.11 C ATOM 115 CG LYS A 8 8.161 -4.266 2.457 1.00 61.02 C ATOM 116 CD LYS A 8 7.155 -3.328 3.102 1.00 50.31 C ATOM 117 CE LYS A 8 5.833 -4.029 3.373 1.00 71.10 C ATOM 118 NZ LYS A 8 5.805 -4.658 4.723 1.00 62.15 N ATOM 0 H LYS A 8 8.957 -4.019 -1.200 1.00 4.53 H new ATOM 0 HA LYS A 8 10.899 -4.229 0.954 1.00 35.54 H new ATOM 0 HB2 LYS A 8 9.359 -2.698 1.633 1.00 21.11 H new ATOM 0 HB3 LYS A 8 8.123 -3.303 0.548 1.00 21.11 H new ATOM 0 HG2 LYS A 8 7.652 -5.168 2.116 1.00 61.02 H new ATOM 0 HG3 LYS A 8 8.897 -4.577 3.198 1.00 61.02 H new ATOM 0 HD2 LYS A 8 7.562 -2.943 4.037 1.00 50.31 H new ATOM 0 HD3 LYS A 8 6.986 -2.470 2.451 1.00 50.31 H new ATOM 0 HE2 LYS A 8 5.017 -3.311 3.290 1.00 71.10 H new ATOM 0 HE3 LYS A 8 5.664 -4.792 2.613 1.00 71.10 H new ATOM 0 HZ1 LYS A 8 4.888 -5.125 4.869 1.00 62.15 H new ATOM 0 HZ2 LYS A 8 6.567 -5.362 4.794 1.00 62.15 H new ATOM 0 HZ3 LYS A 8 5.941 -3.926 5.450 1.00 62.15 H new ATOM 132 N ILE A 9 8.984 -6.690 0.086 1.00 25.22 N ATOM 133 CA ILE A 9 8.679 -8.096 0.321 1.00 12.11 C ATOM 134 C ILE A 9 9.953 -8.910 0.519 1.00 51.01 C ATOM 135 O ILE A 9 9.990 -9.836 1.330 1.00 3.30 O ATOM 136 CB ILE A 9 7.873 -8.699 -0.845 1.00 23.22 C ATOM 137 CG1 ILE A 9 6.727 -9.560 -0.310 1.00 0.02 C ATOM 138 CG2 ILE A 9 8.782 -9.520 -1.748 1.00 2.42 C ATOM 139 CD1 ILE A 9 7.187 -10.857 0.318 1.00 44.00 C ATOM 0 H ILE A 9 8.649 -6.329 -0.807 1.00 25.22 H new ATOM 0 HA ILE A 9 8.078 -8.141 1.229 1.00 12.11 H new ATOM 0 HB ILE A 9 7.448 -7.885 -1.433 1.00 23.22 H new ATOM 0 HG12 ILE A 9 6.167 -8.987 0.429 1.00 0.02 H new ATOM 0 HG13 ILE A 9 6.040 -9.785 -1.126 1.00 0.02 H new ATOM 0 HG21 ILE A 9 8.198 -9.940 -2.567 1.00 2.42 H new ATOM 0 HG22 ILE A 9 9.567 -8.881 -2.152 1.00 2.42 H new ATOM 0 HG23 ILE A 9 9.233 -10.328 -1.172 1.00 2.42 H new ATOM 0 HD11 ILE A 9 6.322 -11.415 0.675 1.00 44.00 H new ATOM 0 HD12 ILE A 9 7.721 -11.451 -0.424 1.00 44.00 H new ATOM 0 HD13 ILE A 9 7.850 -10.641 1.156 1.00 44.00 H new ATOM 151 N ILE A 10 10.995 -8.558 -0.226 1.00 42.42 N ATOM 152 CA ILE A 10 12.272 -9.254 -0.130 1.00 42.23 C ATOM 153 C ILE A 10 13.219 -8.537 0.827 1.00 54.13 C ATOM 154 O ILE A 10 14.161 -9.134 1.347 1.00 11.22 O ATOM 155 CB ILE A 10 12.950 -9.378 -1.508 1.00 22.44 C ATOM 156 CG1 ILE A 10 12.237 -10.432 -2.358 1.00 3.12 C ATOM 157 CG2 ILE A 10 14.422 -9.729 -1.344 1.00 35.02 C ATOM 158 CD1 ILE A 10 11.992 -11.733 -1.627 1.00 22.41 C ATOM 0 H ILE A 10 10.980 -7.795 -0.903 1.00 42.42 H new ATOM 0 HA ILE A 10 12.059 -10.252 0.253 1.00 42.23 H new ATOM 0 HB ILE A 10 12.880 -8.418 -2.019 1.00 22.44 H new ATOM 0 HG12 ILE A 10 11.282 -10.029 -2.696 1.00 3.12 H new ATOM 0 HG13 ILE A 10 12.832 -10.632 -3.249 1.00 3.12 H new ATOM 0 HG21 ILE A 10 14.888 -9.813 -2.326 1.00 35.02 H new ATOM 0 HG22 ILE A 10 14.921 -8.947 -0.772 1.00 35.02 H new ATOM 0 HG23 ILE A 10 14.513 -10.679 -0.817 1.00 35.02 H new ATOM 0 HD11 ILE A 10 11.483 -12.433 -2.290 1.00 22.41 H new ATOM 0 HD12 ILE A 10 12.945 -12.159 -1.312 1.00 22.41 H new ATOM 0 HD13 ILE A 10 11.371 -11.547 -0.751 1.00 22.41 H new ATOM 170 N SER A 11 12.960 -7.253 1.055 1.00 32.44 N ATOM 171 CA SER A 11 13.790 -6.454 1.949 1.00 53.32 C ATOM 172 C SER A 11 13.955 -7.144 3.299 1.00 3.34 C ATOM 173 O SER A 11 15.017 -7.073 3.919 1.00 35.10 O ATOM 174 CB SER A 11 13.176 -5.066 2.144 1.00 34.21 C ATOM 175 OG SER A 11 13.919 -4.307 3.081 1.00 2.42 O ATOM 0 H SER A 11 12.183 -6.744 0.633 1.00 32.44 H new ATOM 0 HA SER A 11 14.774 -6.348 1.493 1.00 53.32 H new ATOM 0 HB2 SER A 11 13.145 -4.541 1.189 1.00 34.21 H new ATOM 0 HB3 SER A 11 12.146 -5.165 2.487 1.00 34.21 H new ATOM 0 HG SER A 11 13.507 -3.424 3.187 1.00 2.42 H new ATOM 181 N SER A 12 12.897 -7.811 3.750 1.00 44.15 N ATOM 182 CA SER A 12 12.923 -8.511 5.028 1.00 33.13 C ATOM 183 C SER A 12 13.382 -9.955 4.848 1.00 13.01 C ATOM 184 O SER A 12 14.496 -10.329 5.214 1.00 31.43 O ATOM 185 CB SER A 12 11.538 -8.482 5.678 1.00 53.45 C ATOM 186 OG SER A 12 11.460 -7.470 6.667 1.00 54.35 O ATOM 0 H SER A 12 12.011 -7.881 3.249 1.00 44.15 H new ATOM 0 HA SER A 12 13.633 -8.001 5.679 1.00 33.13 H new ATOM 0 HB2 SER A 12 10.779 -8.309 4.916 1.00 53.45 H new ATOM 0 HB3 SER A 12 11.323 -9.452 6.128 1.00 53.45 H new ATOM 0 HG SER A 12 10.565 -7.471 7.066 1.00 54.35 H new ATOM 192 N PRO A 13 12.502 -10.787 4.270 1.00 44.40 N ATOM 193 CA PRO A 13 12.794 -12.203 4.027 1.00 52.51 C ATOM 194 C PRO A 13 13.844 -12.400 2.939 1.00 3.34 C ATOM 195 O PRO A 13 14.420 -11.434 2.435 1.00 34.31 O ATOM 196 CB PRO A 13 11.445 -12.770 3.577 1.00 63.10 C ATOM 197 CG PRO A 13 10.713 -11.603 3.010 1.00 64.14 C ATOM 198 CD PRO A 13 11.156 -10.409 3.808 1.00 1.54 C ATOM 0 HA PRO A 13 13.205 -12.692 4.910 1.00 52.51 H new ATOM 0 HB2 PRO A 13 11.574 -13.556 2.833 1.00 63.10 H new ATOM 0 HB3 PRO A 13 10.902 -13.210 4.413 1.00 63.10 H new ATOM 0 HG2 PRO A 13 10.944 -11.473 1.953 1.00 64.14 H new ATOM 0 HG3 PRO A 13 9.635 -11.745 3.085 1.00 64.14 H new ATOM 0 HD2 PRO A 13 11.179 -9.505 3.199 1.00 1.54 H new ATOM 0 HD3 PRO A 13 10.485 -10.213 4.644 1.00 1.54 H new ATOM 206 N LEU A 14 14.090 -13.655 2.582 1.00 61.24 N ATOM 207 CA LEU A 14 15.072 -13.979 1.552 1.00 31.33 C ATOM 208 C LEU A 14 14.497 -14.970 0.544 1.00 5.44 C ATOM 209 O LEU A 14 15.212 -15.828 0.025 1.00 14.32 O ATOM 210 CB LEU A 14 16.336 -14.558 2.190 1.00 60.31 C ATOM 211 CG LEU A 14 16.126 -15.722 3.160 1.00 42.32 C ATOM 212 CD1 LEU A 14 15.858 -17.010 2.398 1.00 60.22 C ATOM 213 CD2 LEU A 14 17.334 -15.881 4.071 1.00 2.54 C ATOM 0 H LEU A 14 13.624 -14.465 2.990 1.00 61.24 H new ATOM 0 HA LEU A 14 15.327 -13.060 1.025 1.00 31.33 H new ATOM 0 HB2 LEU A 14 17.001 -14.891 1.393 1.00 60.31 H new ATOM 0 HB3 LEU A 14 16.850 -13.757 2.721 1.00 60.31 H new ATOM 0 HG LEU A 14 15.256 -15.502 3.778 1.00 42.32 H new ATOM 0 HD11 LEU A 14 15.711 -17.827 3.105 1.00 60.22 H new ATOM 0 HD12 LEU A 14 14.962 -16.892 1.788 1.00 60.22 H new ATOM 0 HD13 LEU A 14 16.708 -17.236 1.754 1.00 60.22 H new ATOM 0 HD21 LEU A 14 17.167 -16.714 4.754 1.00 2.54 H new ATOM 0 HD22 LEU A 14 18.221 -16.078 3.468 1.00 2.54 H new ATOM 0 HD23 LEU A 14 17.481 -14.965 4.644 1.00 2.54 H new ATOM 225 N PHE A 15 13.203 -14.843 0.270 1.00 23.44 N ATOM 226 CA PHE A 15 12.533 -15.727 -0.677 1.00 13.52 C ATOM 227 C PHE A 15 12.695 -15.216 -2.105 1.00 44.14 C ATOM 228 O PHE A 15 12.082 -15.737 -3.037 1.00 50.12 O ATOM 229 CB PHE A 15 11.047 -15.845 -0.332 1.00 32.43 C ATOM 230 CG PHE A 15 10.139 -15.298 -1.395 1.00 53.24 C ATOM 231 CD1 PHE A 15 9.795 -13.956 -1.408 1.00 12.33 C ATOM 232 CD2 PHE A 15 9.629 -16.125 -2.383 1.00 34.33 C ATOM 233 CE1 PHE A 15 8.960 -13.448 -2.385 1.00 73.43 C ATOM 234 CE2 PHE A 15 8.794 -15.624 -3.363 1.00 55.31 C ATOM 235 CZ PHE A 15 8.458 -14.284 -3.364 1.00 14.13 C ATOM 0 H PHE A 15 12.598 -14.137 0.690 1.00 23.44 H new ATOM 0 HA PHE A 15 12.995 -16.712 -0.607 1.00 13.52 H new ATOM 0 HB2 PHE A 15 10.804 -16.894 -0.163 1.00 32.43 H new ATOM 0 HB3 PHE A 15 10.857 -15.319 0.603 1.00 32.43 H new ATOM 0 HD1 PHE A 15 10.184 -13.298 -0.645 1.00 12.33 H new ATOM 0 HD2 PHE A 15 9.887 -17.174 -2.387 1.00 34.33 H new ATOM 0 HE1 PHE A 15 8.700 -12.400 -2.383 1.00 73.43 H new ATOM 0 HE2 PHE A 15 8.404 -16.279 -4.128 1.00 55.31 H new ATOM 0 HZ PHE A 15 7.804 -13.891 -4.128 1.00 14.13 H new ATOM 245 N LYS A 16 13.526 -14.192 -2.270 1.00 62.14 N ATOM 246 CA LYS A 16 13.772 -13.609 -3.584 1.00 72.42 C ATOM 247 C LYS A 16 13.967 -14.698 -4.634 1.00 72.35 C ATOM 248 O LYS A 16 13.640 -14.511 -5.807 1.00 10.21 O ATOM 249 CB LYS A 16 15.003 -12.702 -3.540 1.00 63.02 C ATOM 250 CG LYS A 16 16.311 -13.441 -3.764 1.00 44.33 C ATOM 251 CD LYS A 16 16.624 -14.382 -2.613 1.00 63.34 C ATOM 252 CE LYS A 16 18.015 -14.132 -2.051 1.00 1.02 C ATOM 253 NZ LYS A 16 18.044 -12.946 -1.150 1.00 71.32 N ATOM 0 H LYS A 16 14.041 -13.748 -1.509 1.00 62.14 H new ATOM 0 HA LYS A 16 12.901 -13.015 -3.859 1.00 72.42 H new ATOM 0 HB2 LYS A 16 14.899 -11.926 -4.298 1.00 63.02 H new ATOM 0 HB3 LYS A 16 15.040 -12.200 -2.573 1.00 63.02 H new ATOM 0 HG2 LYS A 16 16.255 -14.008 -4.693 1.00 44.33 H new ATOM 0 HG3 LYS A 16 17.122 -12.721 -3.878 1.00 44.33 H new ATOM 0 HD2 LYS A 16 15.883 -14.253 -1.824 1.00 63.34 H new ATOM 0 HD3 LYS A 16 16.549 -15.414 -2.955 1.00 63.34 H new ATOM 0 HE2 LYS A 16 18.349 -15.013 -1.503 1.00 1.02 H new ATOM 0 HE3 LYS A 16 18.717 -13.982 -2.871 1.00 1.02 H new ATOM 0 HZ1 LYS A 16 19.009 -12.809 -0.787 1.00 71.32 H new ATOM 0 HZ2 LYS A 16 17.750 -12.101 -1.679 1.00 71.32 H new ATOM 0 HZ3 LYS A 16 17.393 -13.099 -0.353 1.00 71.32 H new ATOM 267 N THR A 17 14.500 -15.838 -4.207 1.00 23.44 N ATOM 268 CA THR A 17 14.738 -16.957 -5.110 1.00 23.23 C ATOM 269 C THR A 17 13.437 -17.444 -5.736 1.00 71.34 C ATOM 270 O THR A 17 13.383 -17.738 -6.932 1.00 10.44 O ATOM 271 CB THR A 17 15.415 -18.133 -4.381 1.00 25.21 C ATOM 272 OG1 THR A 17 16.032 -19.009 -5.331 1.00 40.14 O ATOM 273 CG2 THR A 17 14.405 -18.909 -3.550 1.00 73.21 C ATOM 0 H THR A 17 14.775 -16.011 -3.240 1.00 23.44 H new ATOM 0 HA THR A 17 15.402 -16.594 -5.894 1.00 23.23 H new ATOM 0 HB THR A 17 16.176 -17.728 -3.714 1.00 25.21 H new ATOM 0 HG1 THR A 17 16.461 -19.753 -4.859 1.00 40.14 H new ATOM 0 HG21 THR A 17 14.907 -19.734 -3.045 1.00 73.21 H new ATOM 0 HG22 THR A 17 13.959 -18.247 -2.808 1.00 73.21 H new ATOM 0 HG23 THR A 17 13.624 -19.303 -4.201 1.00 73.21 H new ATOM 281 N LEU A 18 12.389 -17.528 -4.924 1.00 4.12 N ATOM 282 CA LEU A 18 11.086 -17.979 -5.399 1.00 61.13 C ATOM 283 C LEU A 18 10.280 -16.815 -5.965 1.00 50.55 C ATOM 284 O LEU A 18 9.309 -17.015 -6.696 1.00 15.21 O ATOM 285 CB LEU A 18 10.310 -18.647 -4.263 1.00 12.11 C ATOM 286 CG LEU A 18 9.964 -20.123 -4.463 1.00 40.20 C ATOM 287 CD1 LEU A 18 9.993 -20.863 -3.135 1.00 3.23 C ATOM 288 CD2 LEU A 18 8.602 -20.266 -5.126 1.00 34.34 C ATOM 0 H LEU A 18 12.416 -17.289 -3.933 1.00 4.12 H new ATOM 0 HA LEU A 18 11.249 -18.705 -6.195 1.00 61.13 H new ATOM 0 HB2 LEU A 18 10.893 -18.552 -3.347 1.00 12.11 H new ATOM 0 HB3 LEU A 18 9.383 -18.095 -4.109 1.00 12.11 H new ATOM 0 HG LEU A 18 10.713 -20.567 -5.119 1.00 40.20 H new ATOM 0 HD11 LEU A 18 9.744 -21.912 -3.297 1.00 3.23 H new ATOM 0 HD12 LEU A 18 10.989 -20.790 -2.699 1.00 3.23 H new ATOM 0 HD13 LEU A 18 9.266 -20.419 -2.455 1.00 3.23 H new ATOM 0 HD21 LEU A 18 8.372 -21.323 -5.261 1.00 34.34 H new ATOM 0 HD22 LEU A 18 7.841 -19.806 -4.496 1.00 34.34 H new ATOM 0 HD23 LEU A 18 8.616 -19.771 -6.097 1.00 34.34 H new ATOM 300 N LEU A 19 10.690 -15.598 -5.626 1.00 1.52 N ATOM 301 CA LEU A 19 10.008 -14.399 -6.102 1.00 74.41 C ATOM 302 C LEU A 19 9.923 -14.390 -7.625 1.00 41.10 C ATOM 303 O LEU A 19 8.869 -14.112 -8.197 1.00 31.25 O ATOM 304 CB LEU A 19 10.734 -13.146 -5.612 1.00 45.24 C ATOM 305 CG LEU A 19 9.949 -11.837 -5.700 1.00 53.11 C ATOM 306 CD1 LEU A 19 8.562 -12.084 -6.273 1.00 33.44 C ATOM 307 CD2 LEU A 19 9.853 -11.179 -4.331 1.00 61.50 C ATOM 0 H LEU A 19 11.492 -15.415 -5.023 1.00 1.52 H new ATOM 0 HA LEU A 19 8.995 -14.403 -5.700 1.00 74.41 H new ATOM 0 HB2 LEU A 19 11.025 -13.302 -4.573 1.00 45.24 H new ATOM 0 HB3 LEU A 19 11.653 -13.035 -6.188 1.00 45.24 H new ATOM 0 HG LEU A 19 10.481 -11.161 -6.369 1.00 53.11 H new ATOM 0 HD11 LEU A 19 8.018 -11.141 -6.328 1.00 33.44 H new ATOM 0 HD12 LEU A 19 8.652 -12.510 -7.272 1.00 33.44 H new ATOM 0 HD13 LEU A 19 8.021 -12.778 -5.630 1.00 33.44 H new ATOM 0 HD21 LEU A 19 9.291 -10.249 -4.413 1.00 61.50 H new ATOM 0 HD22 LEU A 19 9.344 -11.851 -3.639 1.00 61.50 H new ATOM 0 HD23 LEU A 19 10.855 -10.966 -3.959 1.00 61.50 H new ATOM 319 N SER A 20 11.040 -14.697 -8.276 1.00 63.24 N ATOM 320 CA SER A 20 11.093 -14.723 -9.733 1.00 42.55 C ATOM 321 C SER A 20 10.193 -15.821 -10.291 1.00 14.32 C ATOM 322 O SER A 20 9.801 -15.785 -11.457 1.00 24.40 O ATOM 323 CB SER A 20 12.532 -14.936 -10.209 1.00 75.50 C ATOM 324 OG SER A 20 13.196 -13.699 -10.398 1.00 13.04 O ATOM 0 H SER A 20 11.921 -14.931 -7.818 1.00 63.24 H new ATOM 0 HA SER A 20 10.734 -13.762 -10.101 1.00 42.55 H new ATOM 0 HB2 SER A 20 13.075 -15.536 -9.478 1.00 75.50 H new ATOM 0 HB3 SER A 20 12.530 -15.497 -11.143 1.00 75.50 H new ATOM 0 HG SER A 20 14.114 -13.863 -10.700 1.00 13.04 H new ATOM 330 N ALA A 21 9.868 -16.796 -9.448 1.00 0.52 N ATOM 331 CA ALA A 21 9.012 -17.903 -9.854 1.00 64.41 C ATOM 332 C ALA A 21 7.540 -17.560 -9.658 1.00 74.02 C ATOM 333 O ALA A 21 6.711 -17.811 -10.534 1.00 23.13 O ATOM 334 CB ALA A 21 9.371 -19.160 -9.076 1.00 23.53 C ATOM 0 H ALA A 21 10.185 -16.841 -8.480 1.00 0.52 H new ATOM 0 HA ALA A 21 9.177 -18.086 -10.916 1.00 64.41 H new ATOM 0 HB1 ALA A 21 8.724 -19.979 -9.389 1.00 23.53 H new ATOM 0 HB2 ALA A 21 10.410 -19.424 -9.271 1.00 23.53 H new ATOM 0 HB3 ALA A 21 9.236 -18.979 -8.010 1.00 23.53 H new ATOM 340 N VAL A 22 7.219 -16.985 -8.503 1.00 63.03 N ATOM 341 CA VAL A 22 5.846 -16.607 -8.193 1.00 11.24 C ATOM 342 C VAL A 22 5.461 -15.309 -8.894 1.00 60.34 C ATOM 343 O VAL A 22 4.290 -15.075 -9.189 1.00 50.45 O ATOM 344 CB VAL A 22 5.640 -16.438 -6.676 1.00 12.34 C ATOM 345 CG1 VAL A 22 4.212 -16.009 -6.375 1.00 73.00 C ATOM 346 CG2 VAL A 22 5.983 -17.727 -5.945 1.00 2.13 C ATOM 0 H VAL A 22 7.892 -16.771 -7.767 1.00 63.03 H new ATOM 0 HA VAL A 22 5.207 -17.414 -8.552 1.00 11.24 H new ATOM 0 HB VAL A 22 6.311 -15.656 -6.321 1.00 12.34 H new ATOM 0 HG11 VAL A 22 4.086 -15.895 -5.298 1.00 73.00 H new ATOM 0 HG12 VAL A 22 4.006 -15.059 -6.867 1.00 73.00 H new ATOM 0 HG13 VAL A 22 3.519 -16.766 -6.743 1.00 73.00 H new ATOM 0 HG21 VAL A 22 5.832 -17.589 -4.874 1.00 2.13 H new ATOM 0 HG22 VAL A 22 5.339 -18.530 -6.302 1.00 2.13 H new ATOM 0 HG23 VAL A 22 7.025 -17.986 -6.134 1.00 2.13 H new ATOM 356 N GLY A 23 6.456 -14.468 -9.160 1.00 23.43 N ATOM 357 CA GLY A 23 6.202 -13.204 -9.826 1.00 31.34 C ATOM 358 C GLY A 23 5.879 -13.378 -11.296 1.00 60.44 C ATOM 359 O GLY A 23 5.193 -12.547 -11.891 1.00 45.20 O ATOM 0 H GLY A 23 7.434 -14.640 -8.926 1.00 23.43 H new ATOM 0 HA2 GLY A 23 5.373 -12.697 -9.333 1.00 31.34 H new ATOM 0 HA3 GLY A 23 7.076 -12.561 -9.723 1.00 31.34 H new ATOM 363 N SER A 24 6.375 -14.462 -11.885 1.00 45.34 N ATOM 364 CA SER A 24 6.141 -14.739 -13.298 1.00 34.34 C ATOM 365 C SER A 24 4.765 -15.365 -13.507 1.00 12.23 C ATOM 366 O SER A 24 4.125 -15.155 -14.537 1.00 5.31 O ATOM 367 CB SER A 24 7.225 -15.670 -13.843 1.00 71.42 C ATOM 368 OG SER A 24 6.871 -16.172 -15.121 1.00 3.53 O ATOM 0 H SER A 24 6.941 -15.162 -11.406 1.00 45.34 H new ATOM 0 HA SER A 24 6.178 -13.794 -13.840 1.00 34.34 H new ATOM 0 HB2 SER A 24 8.171 -15.132 -13.909 1.00 71.42 H new ATOM 0 HB3 SER A 24 7.377 -16.499 -13.152 1.00 71.42 H new ATOM 0 HG SER A 24 7.581 -16.763 -15.448 1.00 3.53 H new ATOM 374 N ALA A 25 4.316 -16.135 -12.521 1.00 11.11 N ATOM 375 CA ALA A 25 3.016 -16.790 -12.595 1.00 12.13 C ATOM 376 C ALA A 25 1.900 -15.846 -12.159 1.00 61.10 C ATOM 377 O ALA A 25 0.762 -15.960 -12.617 1.00 23.10 O ATOM 378 CB ALA A 25 3.010 -18.048 -11.739 1.00 75.23 C ATOM 0 H ALA A 25 4.833 -16.320 -11.662 1.00 11.11 H new ATOM 0 HA ALA A 25 2.836 -17.069 -13.633 1.00 12.13 H new ATOM 0 HB1 ALA A 25 2.033 -18.527 -11.803 1.00 75.23 H new ATOM 0 HB2 ALA A 25 3.776 -18.736 -12.098 1.00 75.23 H new ATOM 0 HB3 ALA A 25 3.217 -17.783 -10.702 1.00 75.23 H new ATOM 384 N LEU A 26 2.232 -14.915 -11.272 1.00 1.03 N ATOM 385 CA LEU A 26 1.257 -13.951 -10.773 1.00 43.12 C ATOM 386 C LEU A 26 1.036 -12.829 -11.783 1.00 33.04 C ATOM 387 O LEU A 26 0.002 -12.161 -11.767 1.00 33.45 O ATOM 388 CB LEU A 26 1.725 -13.367 -9.439 1.00 13.11 C ATOM 389 CG LEU A 26 0.757 -12.402 -8.753 1.00 30.24 C ATOM 390 CD1 LEU A 26 0.906 -11.000 -9.323 1.00 63.53 C ATOM 391 CD2 LEU A 26 -0.677 -12.890 -8.900 1.00 62.22 C ATOM 0 H LEU A 26 3.169 -14.807 -10.883 1.00 1.03 H new ATOM 0 HA LEU A 26 0.311 -14.472 -10.623 1.00 43.12 H new ATOM 0 HB2 LEU A 26 1.930 -14.191 -8.756 1.00 13.11 H new ATOM 0 HB3 LEU A 26 2.669 -12.847 -9.604 1.00 13.11 H new ATOM 0 HG LEU A 26 1.001 -12.368 -7.691 1.00 30.24 H new ATOM 0 HD11 LEU A 26 0.209 -10.328 -8.822 1.00 63.53 H new ATOM 0 HD12 LEU A 26 1.926 -10.649 -9.164 1.00 63.53 H new ATOM 0 HD13 LEU A 26 0.690 -11.017 -10.391 1.00 63.53 H new ATOM 0 HD21 LEU A 26 -1.352 -12.191 -8.406 1.00 62.22 H new ATOM 0 HD22 LEU A 26 -0.933 -12.955 -9.958 1.00 62.22 H new ATOM 0 HD23 LEU A 26 -0.775 -13.874 -8.442 1.00 62.22 H new ATOM 403 N SER A 27 2.013 -12.629 -12.661 1.00 52.21 N ATOM 404 CA SER A 27 1.925 -11.587 -13.677 1.00 44.24 C ATOM 405 C SER A 27 1.648 -12.190 -15.051 1.00 52.32 C ATOM 406 O SER A 27 1.494 -11.470 -16.038 1.00 14.34 O ATOM 407 CB SER A 27 3.221 -10.774 -13.717 1.00 54.50 C ATOM 408 OG SER A 27 3.377 -10.006 -12.536 1.00 41.12 O ATOM 0 H SER A 27 2.874 -13.174 -12.689 1.00 52.21 H new ATOM 0 HA SER A 27 1.098 -10.927 -13.415 1.00 44.24 H new ATOM 0 HB2 SER A 27 4.072 -11.445 -13.833 1.00 54.50 H new ATOM 0 HB3 SER A 27 3.214 -10.115 -14.585 1.00 54.50 H new ATOM 0 HG SER A 27 4.213 -9.497 -12.585 1.00 41.12 H new ATOM 414 N SER A 28 1.586 -13.516 -15.107 1.00 32.34 N ATOM 415 CA SER A 28 1.331 -14.218 -16.359 1.00 52.13 C ATOM 416 C SER A 28 -0.161 -14.236 -16.678 1.00 31.12 C ATOM 417 O SER A 28 -0.580 -14.760 -17.710 1.00 34.24 O ATOM 418 CB SER A 28 1.865 -15.649 -16.285 1.00 24.45 C ATOM 419 OG SER A 28 3.152 -15.745 -16.871 1.00 51.42 O ATOM 0 H SER A 28 1.709 -14.126 -14.299 1.00 32.34 H new ATOM 0 HA SER A 28 1.849 -13.686 -17.157 1.00 52.13 H new ATOM 0 HB2 SER A 28 1.911 -15.970 -15.244 1.00 24.45 H new ATOM 0 HB3 SER A 28 1.178 -16.324 -16.796 1.00 24.45 H new ATOM 0 HG SER A 28 3.829 -15.466 -16.220 1.00 51.42 H new ATOM 425 N SER A 29 -0.958 -13.660 -15.783 1.00 42.45 N ATOM 426 CA SER A 29 -2.404 -13.612 -15.966 1.00 23.30 C ATOM 427 C SER A 29 -2.895 -12.170 -16.036 1.00 55.31 C ATOM 428 O SER A 29 -4.034 -11.872 -15.679 1.00 34.23 O ATOM 429 CB SER A 29 -3.107 -14.348 -14.824 1.00 75.00 C ATOM 430 OG SER A 29 -4.137 -15.188 -15.316 1.00 55.54 O ATOM 0 H SER A 29 -0.627 -13.220 -14.924 1.00 42.45 H new ATOM 0 HA SER A 29 -2.644 -14.104 -16.908 1.00 23.30 H new ATOM 0 HB2 SER A 29 -2.381 -14.943 -14.270 1.00 75.00 H new ATOM 0 HB3 SER A 29 -3.526 -13.625 -14.125 1.00 75.00 H new ATOM 0 HG SER A 29 -4.570 -15.648 -14.567 1.00 55.54 H new ATOM 436 N GLY A 30 -2.026 -11.277 -16.500 1.00 55.40 N ATOM 437 CA GLY A 30 -2.389 -9.876 -16.609 1.00 13.30 C ATOM 438 C GLY A 30 -3.443 -9.631 -17.671 1.00 13.35 C ATOM 439 O GLY A 30 -4.381 -8.863 -17.459 1.00 2.31 O ATOM 0 H GLY A 30 -1.077 -11.499 -16.802 1.00 55.40 H new ATOM 0 HA2 GLY A 30 -2.759 -9.524 -15.646 1.00 13.30 H new ATOM 0 HA3 GLY A 30 -1.500 -9.291 -16.842 1.00 13.30 H new ATOM 443 N GLY A 31 -3.289 -10.285 -18.818 1.00 42.50 N ATOM 444 CA GLY A 31 -4.241 -10.119 -19.900 1.00 53.23 C ATOM 445 C GLY A 31 -5.592 -10.728 -19.582 1.00 14.12 C ATOM 446 O GLY A 31 -6.597 -10.382 -20.202 1.00 53.22 O ATOM 0 H GLY A 31 -2.522 -10.927 -19.017 1.00 42.50 H new ATOM 0 HA2 GLY A 31 -4.365 -9.057 -20.111 1.00 53.23 H new ATOM 0 HA3 GLY A 31 -3.842 -10.579 -20.804 1.00 53.23 H new ATOM 450 N GLN A 32 -5.616 -11.638 -18.614 1.00 30.23 N ATOM 451 CA GLN A 32 -6.854 -12.298 -18.217 1.00 30.24 C ATOM 452 C GLN A 32 -7.471 -11.613 -17.001 1.00 65.24 C ATOM 453 O GLN A 32 -8.527 -12.019 -16.519 1.00 12.03 O ATOM 454 CB GLN A 32 -6.594 -13.774 -17.908 1.00 2.42 C ATOM 455 CG GLN A 32 -6.265 -14.604 -19.138 1.00 53.00 C ATOM 456 CD GLN A 32 -6.876 -15.991 -19.086 1.00 43.32 C ATOM 457 OE1 GLN A 32 -6.668 -16.737 -18.129 1.00 75.32 O ATOM 458 NE2 GLN A 32 -7.634 -16.343 -20.118 1.00 23.10 N ATOM 0 H GLN A 32 -4.793 -11.935 -18.090 1.00 30.23 H new ATOM 0 HA GLN A 32 -7.556 -12.226 -19.047 1.00 30.24 H new ATOM 0 HB2 GLN A 32 -5.770 -13.848 -17.199 1.00 2.42 H new ATOM 0 HB3 GLN A 32 -7.473 -14.195 -17.420 1.00 2.42 H new ATOM 0 HG2 GLN A 32 -6.623 -14.086 -20.028 1.00 53.00 H new ATOM 0 HG3 GLN A 32 -5.183 -14.691 -19.234 1.00 53.00 H new ATOM 0 HE21 GLN A 32 -7.779 -15.692 -20.890 1.00 23.10 H new ATOM 0 HE22 GLN A 32 -8.071 -17.264 -20.139 1.00 23.10 H new ATOM 467 N GLU A 33 -6.803 -10.573 -16.512 1.00 64.11 N ATOM 468 CA GLU A 33 -7.285 -9.833 -15.352 1.00 75.21 C ATOM 469 C GLU A 33 -8.642 -9.196 -15.639 1.00 71.13 C ATOM 470 O GLU A 33 -9.600 -9.391 -14.892 1.00 54.44 O ATOM 471 CB GLU A 33 -6.277 -8.754 -14.952 1.00 54.10 C ATOM 472 CG GLU A 33 -6.735 -7.896 -13.785 1.00 14.04 C ATOM 473 CD GLU A 33 -6.823 -6.425 -14.141 1.00 55.31 C ATOM 474 OE1 GLU A 33 -7.576 -6.085 -15.077 1.00 52.44 O ATOM 475 OE2 GLU A 33 -6.139 -5.613 -13.483 1.00 31.52 O ATOM 0 H GLU A 33 -5.927 -10.224 -16.901 1.00 64.11 H new ATOM 0 HA GLU A 33 -7.400 -10.536 -14.527 1.00 75.21 H new ATOM 0 HB2 GLU A 33 -5.331 -9.230 -14.693 1.00 54.10 H new ATOM 0 HB3 GLU A 33 -6.085 -8.111 -15.811 1.00 54.10 H new ATOM 0 HG2 GLU A 33 -7.711 -8.243 -13.445 1.00 14.04 H new ATOM 0 HG3 GLU A 33 -6.044 -8.024 -12.952 1.00 14.04 H new TER 482 GLU A 33