USER MOD reduce.3.24.130724 H: found=0, std=0, add=282, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 279 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 SER OG : rot -85:sc= 0.151 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 GLN : amide:sc= -0.293 X(o=-0.29,f=-0.49) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=-0.37) USER MOD Single : A 28 HIS : no HD1:sc= -0.0629 X(o=-0.063,f=-0.36) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -4.994 2.789 -1.714 1.00 74.10 N ATOM 2 CA GLY A 1 -5.550 3.338 -0.491 1.00 3.21 C ATOM 3 C GLY A 1 -6.319 4.622 -0.729 1.00 1.51 C ATOM 4 O GLY A 1 -7.443 4.596 -1.230 1.00 53.32 O ATOM 0 H1 GLY A 1 -4.478 1.912 -1.498 1.00 74.10 H new ATOM 0 H2 GLY A 1 -5.763 2.582 -2.383 1.00 74.10 H new ATOM 0 H3 GLY A 1 -4.342 3.479 -2.139 1.00 74.10 H new ATOM 0 HA2 GLY A 1 -6.211 2.602 -0.034 1.00 3.21 H new ATOM 0 HA3 GLY A 1 -4.744 3.527 0.218 1.00 3.21 H new ATOM 8 N ILE A 2 -5.713 5.749 -0.368 1.00 33.44 N ATOM 9 CA ILE A 2 -6.349 7.048 -0.544 1.00 53.14 C ATOM 10 C ILE A 2 -6.078 7.608 -1.937 1.00 10.14 C ATOM 11 O ILE A 2 -5.125 7.205 -2.604 1.00 11.31 O ATOM 12 CB ILE A 2 -5.862 8.061 0.508 1.00 1.32 C ATOM 13 CG1 ILE A 2 -5.774 7.398 1.884 1.00 34.02 C ATOM 14 CG2 ILE A 2 -6.790 9.266 0.553 1.00 42.20 C ATOM 15 CD1 ILE A 2 -4.373 6.969 2.260 1.00 13.43 C ATOM 0 H ILE A 2 -4.783 5.788 0.048 1.00 33.44 H new ATOM 0 HA ILE A 2 -7.421 6.894 -0.419 1.00 53.14 H new ATOM 0 HB ILE A 2 -4.866 8.404 0.227 1.00 1.32 H new ATOM 0 HG12 ILE A 2 -6.147 8.092 2.637 1.00 34.02 H new ATOM 0 HG13 ILE A 2 -6.429 6.527 1.901 1.00 34.02 H new ATOM 0 HG21 ILE A 2 -6.432 9.973 1.302 1.00 42.20 H new ATOM 0 HG22 ILE A 2 -6.807 9.749 -0.424 1.00 42.20 H new ATOM 0 HG23 ILE A 2 -7.797 8.940 0.814 1.00 42.20 H new ATOM 0 HD11 ILE A 2 -4.387 6.507 3.247 1.00 13.43 H new ATOM 0 HD12 ILE A 2 -4.004 6.250 1.528 1.00 13.43 H new ATOM 0 HD13 ILE A 2 -3.718 7.840 2.276 1.00 13.43 H new ATOM 27 N ARG A 3 -6.921 8.540 -2.368 1.00 12.40 N ATOM 28 CA ARG A 3 -6.772 9.157 -3.681 1.00 31.32 C ATOM 29 C ARG A 3 -7.070 10.652 -3.616 1.00 71.14 C ATOM 30 O ARG A 3 -6.358 11.464 -4.208 1.00 21.13 O ATOM 31 CB ARG A 3 -7.702 8.484 -4.692 1.00 63.43 C ATOM 32 CG ARG A 3 -9.163 8.488 -4.274 1.00 2.33 C ATOM 33 CD ARG A 3 -9.930 7.344 -4.917 1.00 32.43 C ATOM 34 NE ARG A 3 -11.112 6.974 -4.143 1.00 31.14 N ATOM 35 CZ ARG A 3 -11.061 6.292 -3.004 1.00 70.30 C ATOM 36 NH1 ARG A 3 -9.892 5.907 -2.510 1.00 14.24 N ATOM 37 NH2 ARG A 3 -12.181 5.993 -2.357 1.00 45.13 N ATOM 0 H ARG A 3 -7.714 8.885 -1.828 1.00 12.40 H new ATOM 0 HA ARG A 3 -5.739 9.024 -4.003 1.00 31.32 H new ATOM 0 HB2 ARG A 3 -7.607 8.990 -5.653 1.00 63.43 H new ATOM 0 HB3 ARG A 3 -7.378 7.454 -4.840 1.00 63.43 H new ATOM 0 HG2 ARG A 3 -9.232 8.409 -3.189 1.00 2.33 H new ATOM 0 HG3 ARG A 3 -9.620 9.437 -4.555 1.00 2.33 H new ATOM 0 HD2 ARG A 3 -10.232 7.631 -5.924 1.00 32.43 H new ATOM 0 HD3 ARG A 3 -9.275 6.478 -5.015 1.00 32.43 H new ATOM 0 HE ARG A 3 -12.027 7.255 -4.496 1.00 31.14 H new ATOM 0 HH11 ARG A 3 -9.029 6.134 -3.005 1.00 14.24 H new ATOM 0 HH12 ARG A 3 -9.855 5.384 -1.635 1.00 14.24 H new ATOM 0 HH21 ARG A 3 -13.082 6.287 -2.734 1.00 45.13 H new ATOM 0 HH22 ARG A 3 -12.141 5.469 -1.483 1.00 45.13 H new ATOM 51 N CYS A 4 -8.128 11.009 -2.895 1.00 64.42 N ATOM 52 CA CYS A 4 -8.522 12.405 -2.754 1.00 5.14 C ATOM 53 C CYS A 4 -8.204 12.921 -1.353 1.00 22.41 C ATOM 54 O CYS A 4 -8.020 12.152 -0.408 1.00 52.45 O ATOM 55 CB CYS A 4 -10.015 12.567 -3.042 1.00 13.11 C ATOM 56 SG CYS A 4 -10.401 12.930 -4.785 1.00 71.50 S ATOM 0 H CYS A 4 -8.728 10.350 -2.399 1.00 64.42 H new ATOM 0 HA CYS A 4 -7.954 12.992 -3.476 1.00 5.14 H new ATOM 0 HB2 CYS A 4 -10.532 11.653 -2.749 1.00 13.11 H new ATOM 0 HB3 CYS A 4 -10.409 13.370 -2.419 1.00 13.11 H new ATOM 61 N PRO A 5 -8.137 14.253 -1.214 1.00 14.01 N ATOM 62 CA PRO A 5 -7.843 14.902 0.067 1.00 22.53 C ATOM 63 C PRO A 5 -8.985 14.756 1.067 1.00 71.11 C ATOM 64 O PRO A 5 -9.762 15.687 1.278 1.00 51.41 O ATOM 65 CB PRO A 5 -7.651 16.371 -0.315 1.00 1.31 C ATOM 66 CG PRO A 5 -8.436 16.542 -1.569 1.00 50.14 C ATOM 67 CD PRO A 5 -8.345 15.229 -2.297 1.00 14.13 C ATOM 0 HA PRO A 5 -6.977 14.459 0.559 1.00 22.53 H new ATOM 0 HB2 PRO A 5 -8.011 17.035 0.471 1.00 1.31 H new ATOM 0 HB3 PRO A 5 -6.598 16.605 -0.472 1.00 1.31 H new ATOM 0 HG2 PRO A 5 -9.473 16.795 -1.349 1.00 50.14 H new ATOM 0 HG3 PRO A 5 -8.032 17.353 -2.175 1.00 50.14 H new ATOM 0 HD2 PRO A 5 -9.254 15.017 -2.860 1.00 14.13 H new ATOM 0 HD3 PRO A 5 -7.520 15.221 -3.009 1.00 14.13 H new ATOM 75 N LYS A 6 -9.082 13.582 1.681 1.00 63.51 N ATOM 76 CA LYS A 6 -10.128 13.313 2.660 1.00 10.53 C ATOM 77 C LYS A 6 -11.503 13.656 2.096 1.00 42.35 C ATOM 78 O LYS A 6 -12.162 14.586 2.562 1.00 64.14 O ATOM 79 CB LYS A 6 -9.876 14.115 3.939 1.00 2.51 C ATOM 80 CG LYS A 6 -8.500 13.885 4.540 1.00 41.20 C ATOM 81 CD LYS A 6 -8.564 13.773 6.054 1.00 74.31 C ATOM 82 CE LYS A 6 -7.327 14.367 6.710 1.00 34.51 C ATOM 83 NZ LYS A 6 -6.302 13.327 7.003 1.00 10.24 N ATOM 0 H LYS A 6 -8.448 12.800 1.517 1.00 63.51 H new ATOM 0 HA LYS A 6 -10.106 12.249 2.895 1.00 10.53 H new ATOM 0 HB2 LYS A 6 -9.996 15.176 3.722 1.00 2.51 H new ATOM 0 HB3 LYS A 6 -10.634 13.853 4.677 1.00 2.51 H new ATOM 0 HG2 LYS A 6 -8.068 12.974 4.125 1.00 41.20 H new ATOM 0 HG3 LYS A 6 -7.839 14.706 4.263 1.00 41.20 H new ATOM 0 HD2 LYS A 6 -9.453 14.286 6.420 1.00 74.31 H new ATOM 0 HD3 LYS A 6 -8.660 12.725 6.339 1.00 74.31 H new ATOM 0 HE2 LYS A 6 -6.898 15.126 6.056 1.00 34.51 H new ATOM 0 HE3 LYS A 6 -7.611 14.868 7.635 1.00 34.51 H new ATOM 0 HZ1 LYS A 6 -5.474 13.771 7.450 1.00 10.24 H new ATOM 0 HZ2 LYS A 6 -6.703 12.616 7.647 1.00 10.24 H new ATOM 0 HZ3 LYS A 6 -6.012 12.866 6.117 1.00 10.24 H new ATOM 97 N SER A 7 -11.930 12.899 1.090 1.00 13.03 N ATOM 98 CA SER A 7 -13.226 13.125 0.461 1.00 71.43 C ATOM 99 C SER A 7 -13.462 12.127 -0.669 1.00 34.52 C ATOM 100 O SER A 7 -12.724 12.100 -1.653 1.00 44.20 O ATOM 101 CB SER A 7 -13.312 14.553 -0.080 1.00 15.33 C ATOM 102 OG SER A 7 -12.086 14.951 -0.668 1.00 73.02 O ATOM 0 H SER A 7 -11.398 12.125 0.693 1.00 13.03 H new ATOM 0 HA SER A 7 -13.999 12.983 1.217 1.00 71.43 H new ATOM 0 HB2 SER A 7 -14.111 14.618 -0.819 1.00 15.33 H new ATOM 0 HB3 SER A 7 -13.570 15.237 0.729 1.00 15.33 H new ATOM 0 HG SER A 7 -11.486 15.293 0.027 1.00 73.02 H new ATOM 108 N TRP A 8 -14.497 11.307 -0.519 1.00 1.44 N ATOM 109 CA TRP A 8 -14.832 10.307 -1.526 1.00 24.34 C ATOM 110 C TRP A 8 -15.654 10.922 -2.652 1.00 50.13 C ATOM 111 O TRP A 8 -16.818 10.571 -2.849 1.00 24.22 O ATOM 112 CB TRP A 8 -15.603 9.150 -0.888 1.00 25.21 C ATOM 113 CG TRP A 8 -14.719 8.160 -0.190 1.00 11.50 C ATOM 114 CD1 TRP A 8 -13.525 8.417 0.422 1.00 34.40 C ATOM 115 CD2 TRP A 8 -14.959 6.758 -0.035 1.00 31.45 C ATOM 116 NE1 TRP A 8 -13.009 7.257 0.949 1.00 42.34 N ATOM 117 CE2 TRP A 8 -13.870 6.226 0.683 1.00 63.41 C ATOM 118 CE3 TRP A 8 -15.989 5.899 -0.429 1.00 41.54 C ATOM 119 CZ2 TRP A 8 -13.783 4.875 1.011 1.00 41.24 C ATOM 120 CZ3 TRP A 8 -15.901 4.559 -0.104 1.00 10.54 C ATOM 121 CH2 TRP A 8 -14.805 4.058 0.611 1.00 32.12 C ATOM 0 H TRP A 8 -15.118 11.315 0.290 1.00 1.44 H new ATOM 0 HA TRP A 8 -13.902 9.926 -1.947 1.00 24.34 H new ATOM 0 HB2 TRP A 8 -16.321 9.552 -0.173 1.00 25.21 H new ATOM 0 HB3 TRP A 8 -16.175 8.635 -1.660 1.00 25.21 H new ATOM 0 HD1 TRP A 8 -13.056 9.388 0.483 1.00 34.40 H new ATOM 0 HE1 TRP A 8 -12.128 7.177 1.456 1.00 42.34 H new ATOM 0 HE3 TRP A 8 -16.839 6.276 -0.978 1.00 41.54 H new ATOM 0 HZ2 TRP A 8 -12.939 4.486 1.561 1.00 41.24 H new ATOM 0 HZ3 TRP A 8 -16.690 3.886 -0.406 1.00 10.54 H new ATOM 0 HH2 TRP A 8 -14.766 3.006 0.851 1.00 32.12 H new ATOM 132 N LYS A 9 -15.043 11.842 -3.391 1.00 2.22 N ATOM 133 CA LYS A 9 -15.718 12.506 -4.500 1.00 3.13 C ATOM 134 C LYS A 9 -14.895 12.400 -5.780 1.00 5.25 C ATOM 135 O LYS A 9 -15.225 11.629 -6.680 1.00 72.35 O ATOM 136 CB LYS A 9 -15.970 13.978 -4.163 1.00 64.50 C ATOM 137 CG LYS A 9 -17.176 14.199 -3.267 1.00 70.41 C ATOM 138 CD LYS A 9 -17.779 15.578 -3.474 1.00 4.15 C ATOM 139 CE LYS A 9 -16.887 16.668 -2.898 1.00 62.40 C ATOM 140 NZ LYS A 9 -17.502 18.017 -3.033 1.00 33.13 N ATOM 0 H LYS A 9 -14.081 12.145 -3.242 1.00 2.22 H new ATOM 0 HA LYS A 9 -16.674 12.008 -4.661 1.00 3.13 H new ATOM 0 HB2 LYS A 9 -15.085 14.387 -3.675 1.00 64.50 H new ATOM 0 HB3 LYS A 9 -16.109 14.535 -5.089 1.00 64.50 H new ATOM 0 HG2 LYS A 9 -17.928 13.437 -3.473 1.00 70.41 H new ATOM 0 HG3 LYS A 9 -16.882 14.082 -2.224 1.00 70.41 H new ATOM 0 HD2 LYS A 9 -17.930 15.754 -4.539 1.00 4.15 H new ATOM 0 HD3 LYS A 9 -18.760 15.622 -3.002 1.00 4.15 H new ATOM 0 HE2 LYS A 9 -16.694 16.461 -1.845 1.00 62.40 H new ATOM 0 HE3 LYS A 9 -15.923 16.656 -3.407 1.00 62.40 H new ATOM 0 HZ1 LYS A 9 -16.864 18.732 -2.629 1.00 33.13 H new ATOM 0 HZ2 LYS A 9 -17.663 18.226 -4.039 1.00 33.13 H new ATOM 0 HZ3 LYS A 9 -18.410 18.037 -2.526 1.00 33.13 H new ATOM 154 N CYS A 10 -13.820 13.179 -5.853 1.00 32.33 N ATOM 155 CA CYS A 10 -12.949 13.172 -7.021 1.00 45.12 C ATOM 156 C CYS A 10 -13.754 13.374 -8.302 1.00 21.33 C ATOM 157 O CYS A 10 -14.030 12.421 -9.032 1.00 4.43 O ATOM 158 CB CYS A 10 -12.171 11.856 -7.096 1.00 53.44 C ATOM 159 SG CYS A 10 -11.395 11.361 -5.525 1.00 23.12 S ATOM 0 H CYS A 10 -13.532 13.823 -5.116 1.00 32.33 H new ATOM 0 HA CYS A 10 -12.244 13.998 -6.922 1.00 45.12 H new ATOM 0 HB2 CYS A 10 -12.847 11.065 -7.420 1.00 53.44 H new ATOM 0 HB3 CYS A 10 -11.397 11.947 -7.858 1.00 53.44 H new ATOM 164 N LYS A 11 -14.128 14.620 -8.568 1.00 54.42 N ATOM 165 CA LYS A 11 -14.901 14.949 -9.760 1.00 44.54 C ATOM 166 C LYS A 11 -14.240 14.379 -11.011 1.00 45.54 C ATOM 167 O LYS A 11 -13.132 14.775 -11.374 1.00 71.43 O ATOM 168 CB LYS A 11 -15.048 16.467 -9.895 1.00 20.20 C ATOM 169 CG LYS A 11 -15.930 17.089 -8.826 1.00 41.34 C ATOM 170 CD LYS A 11 -16.065 18.590 -9.020 1.00 12.30 C ATOM 171 CE LYS A 11 -16.812 19.236 -7.863 1.00 3.41 C ATOM 172 NZ LYS A 11 -16.998 20.699 -8.071 1.00 1.22 N ATOM 0 H LYS A 11 -13.908 15.420 -7.974 1.00 54.42 H new ATOM 0 HA LYS A 11 -15.890 14.502 -9.656 1.00 44.54 H new ATOM 0 HB2 LYS A 11 -14.060 16.925 -9.851 1.00 20.20 H new ATOM 0 HB3 LYS A 11 -15.463 16.698 -10.876 1.00 20.20 H new ATOM 0 HG2 LYS A 11 -16.917 16.627 -8.853 1.00 41.34 H new ATOM 0 HG3 LYS A 11 -15.509 16.885 -7.841 1.00 41.34 H new ATOM 0 HD2 LYS A 11 -15.075 19.037 -9.110 1.00 12.30 H new ATOM 0 HD3 LYS A 11 -16.592 18.792 -9.953 1.00 12.30 H new ATOM 0 HE2 LYS A 11 -17.785 18.759 -7.747 1.00 3.41 H new ATOM 0 HE3 LYS A 11 -16.263 19.068 -6.937 1.00 3.41 H new ATOM 0 HZ1 LYS A 11 -17.511 21.102 -7.261 1.00 1.22 H new ATOM 0 HZ2 LYS A 11 -16.069 21.158 -8.156 1.00 1.22 H new ATOM 0 HZ3 LYS A 11 -17.544 20.859 -8.941 1.00 1.22 H new ATOM 186 N ALA A 12 -14.927 13.450 -11.667 1.00 62.10 N ATOM 187 CA ALA A 12 -14.408 12.829 -12.879 1.00 65.31 C ATOM 188 C ALA A 12 -13.967 13.882 -13.890 1.00 70.22 C ATOM 189 O ALA A 12 -12.940 13.730 -14.552 1.00 71.02 O ATOM 190 CB ALA A 12 -15.455 11.911 -13.492 1.00 41.12 C ATOM 0 H ALA A 12 -15.845 13.111 -11.379 1.00 62.10 H new ATOM 0 HA ALA A 12 -13.535 12.235 -12.608 1.00 65.31 H new ATOM 0 HB1 ALA A 12 -15.054 11.454 -14.397 1.00 41.12 H new ATOM 0 HB2 ALA A 12 -15.718 11.131 -12.778 1.00 41.12 H new ATOM 0 HB3 ALA A 12 -16.345 12.489 -13.742 1.00 41.12 H new ATOM 196 N PHE A 13 -14.750 14.949 -14.005 1.00 52.22 N ATOM 197 CA PHE A 13 -14.441 16.027 -14.938 1.00 15.15 C ATOM 198 C PHE A 13 -13.078 16.638 -14.630 1.00 4.31 C ATOM 199 O PHE A 13 -12.144 16.534 -15.426 1.00 2.34 O ATOM 200 CB PHE A 13 -15.523 17.108 -14.877 1.00 3.04 C ATOM 201 CG PHE A 13 -15.523 18.023 -16.067 1.00 50.44 C ATOM 202 CD1 PHE A 13 -14.625 19.075 -16.150 1.00 4.15 C ATOM 203 CD2 PHE A 13 -16.421 17.832 -17.105 1.00 12.02 C ATOM 204 CE1 PHE A 13 -14.623 19.919 -17.244 1.00 14.32 C ATOM 205 CE2 PHE A 13 -16.424 18.673 -18.202 1.00 34.21 C ATOM 206 CZ PHE A 13 -15.523 19.717 -18.272 1.00 15.22 C ATOM 0 H PHE A 13 -15.603 15.091 -13.464 1.00 52.22 H new ATOM 0 HA PHE A 13 -14.412 15.607 -15.944 1.00 15.15 H new ATOM 0 HB2 PHE A 13 -16.499 16.630 -14.796 1.00 3.04 H new ATOM 0 HB3 PHE A 13 -15.383 17.701 -13.973 1.00 3.04 H new ATOM 0 HD1 PHE A 13 -13.918 19.237 -15.350 1.00 4.15 H new ATOM 0 HD2 PHE A 13 -17.127 17.016 -17.056 1.00 12.02 H new ATOM 0 HE1 PHE A 13 -13.918 20.736 -17.295 1.00 14.32 H new ATOM 0 HE2 PHE A 13 -17.130 18.514 -19.003 1.00 34.21 H new ATOM 0 HZ PHE A 13 -15.522 20.374 -19.129 1.00 15.22 H new ATOM 216 N LYS A 14 -12.970 17.277 -13.470 1.00 33.23 N ATOM 217 CA LYS A 14 -11.722 17.905 -13.054 1.00 42.12 C ATOM 218 C LYS A 14 -10.573 16.903 -13.082 1.00 64.43 C ATOM 219 O LYS A 14 -9.477 17.215 -13.547 1.00 24.02 O ATOM 220 CB LYS A 14 -11.866 18.493 -11.648 1.00 62.35 C ATOM 221 CG LYS A 14 -10.701 19.375 -11.236 1.00 3.50 C ATOM 222 CD LYS A 14 -10.996 20.844 -11.492 1.00 22.13 C ATOM 223 CE LYS A 14 -9.774 21.712 -11.232 1.00 21.43 C ATOM 224 NZ LYS A 14 -9.966 23.103 -11.728 1.00 24.44 N ATOM 0 H LYS A 14 -13.733 17.374 -12.800 1.00 33.23 H new ATOM 0 HA LYS A 14 -11.498 18.708 -13.756 1.00 42.12 H new ATOM 0 HB2 LYS A 14 -12.786 19.075 -11.599 1.00 62.35 H new ATOM 0 HB3 LYS A 14 -11.965 17.678 -10.931 1.00 62.35 H new ATOM 0 HG2 LYS A 14 -10.486 19.225 -10.178 1.00 3.50 H new ATOM 0 HG3 LYS A 14 -9.808 19.081 -11.787 1.00 3.50 H new ATOM 0 HD2 LYS A 14 -11.324 20.976 -12.523 1.00 22.13 H new ATOM 0 HD3 LYS A 14 -11.817 21.168 -10.852 1.00 22.13 H new ATOM 0 HE2 LYS A 14 -9.565 21.733 -10.162 1.00 21.43 H new ATOM 0 HE3 LYS A 14 -8.904 21.270 -11.718 1.00 21.43 H new ATOM 0 HZ1 LYS A 14 -9.111 23.662 -11.532 1.00 24.44 H new ATOM 0 HZ2 LYS A 14 -10.141 23.085 -12.753 1.00 24.44 H new ATOM 0 HZ3 LYS A 14 -10.780 23.534 -11.246 1.00 24.44 H new ATOM 238 N GLN A 15 -10.832 15.698 -12.584 1.00 3.02 N ATOM 239 CA GLN A 15 -9.818 14.650 -12.553 1.00 51.33 C ATOM 240 C GLN A 15 -9.205 14.446 -13.934 1.00 64.15 C ATOM 241 O GLN A 15 -7.984 14.364 -14.077 1.00 14.55 O ATOM 242 CB GLN A 15 -10.425 13.339 -12.053 1.00 32.54 C ATOM 243 CG GLN A 15 -10.590 13.282 -10.543 1.00 32.25 C ATOM 244 CD GLN A 15 -9.652 12.286 -9.890 1.00 30.30 C ATOM 245 OE1 GLN A 15 -9.965 11.100 -9.780 1.00 74.15 O ATOM 246 NE2 GLN A 15 -8.493 12.763 -9.452 1.00 62.02 N ATOM 0 H GLN A 15 -11.735 15.423 -12.197 1.00 3.02 H new ATOM 0 HA GLN A 15 -9.030 14.962 -11.868 1.00 51.33 H new ATOM 0 HB2 GLN A 15 -11.399 13.197 -12.522 1.00 32.54 H new ATOM 0 HB3 GLN A 15 -9.793 12.510 -12.373 1.00 32.54 H new ATOM 0 HG2 GLN A 15 -10.411 14.272 -10.124 1.00 32.25 H new ATOM 0 HG3 GLN A 15 -11.620 13.016 -10.304 1.00 32.25 H new ATOM 0 HE21 GLN A 15 -8.274 13.753 -9.564 1.00 62.02 H new ATOM 0 HE22 GLN A 15 -7.822 12.139 -9.004 1.00 62.02 H new ATOM 255 N ARG A 16 -10.059 14.363 -14.949 1.00 45.45 N ATOM 256 CA ARG A 16 -9.600 14.167 -16.319 1.00 72.25 C ATOM 257 C ARG A 16 -8.917 15.424 -16.850 1.00 21.22 C ATOM 258 O ARG A 16 -7.864 15.351 -17.484 1.00 32.52 O ATOM 259 CB ARG A 16 -10.775 13.792 -17.224 1.00 75.02 C ATOM 260 CG ARG A 16 -11.027 12.295 -17.307 1.00 14.34 C ATOM 261 CD ARG A 16 -12.514 11.978 -17.275 1.00 53.25 C ATOM 262 NE ARG A 16 -13.066 11.807 -18.617 1.00 2.50 N ATOM 263 CZ ARG A 16 -14.291 11.353 -18.856 1.00 20.04 C ATOM 264 NH1 ARG A 16 -15.088 11.026 -17.848 1.00 32.21 N ATOM 265 NH2 ARG A 16 -14.721 11.225 -20.104 1.00 51.43 N ATOM 0 H ARG A 16 -11.072 14.428 -14.849 1.00 45.45 H new ATOM 0 HA ARG A 16 -8.875 13.353 -16.319 1.00 72.25 H new ATOM 0 HB2 ARG A 16 -11.676 14.284 -16.858 1.00 75.02 H new ATOM 0 HB3 ARG A 16 -10.587 14.176 -18.227 1.00 75.02 H new ATOM 0 HG2 ARG A 16 -10.590 11.902 -18.225 1.00 14.34 H new ATOM 0 HG3 ARG A 16 -10.529 11.794 -16.477 1.00 14.34 H new ATOM 0 HD2 ARG A 16 -12.679 11.069 -16.697 1.00 53.25 H new ATOM 0 HD3 ARG A 16 -13.045 12.781 -16.764 1.00 53.25 H new ATOM 0 HE ARG A 16 -12.478 12.050 -19.414 1.00 2.50 H new ATOM 0 HH11 ARG A 16 -14.761 11.123 -16.887 1.00 32.21 H new ATOM 0 HH12 ARG A 16 -16.028 10.678 -18.034 1.00 32.21 H new ATOM 0 HH21 ARG A 16 -14.111 11.475 -20.882 1.00 51.43 H new ATOM 0 HH22 ARG A 16 -15.662 10.876 -20.286 1.00 51.43 H new ATOM 279 N VAL A 17 -9.523 16.577 -16.586 1.00 75.13 N ATOM 280 CA VAL A 17 -8.974 17.850 -17.036 1.00 42.22 C ATOM 281 C VAL A 17 -7.513 17.994 -16.625 1.00 62.03 C ATOM 282 O VAL A 17 -6.688 18.496 -17.390 1.00 63.30 O ATOM 283 CB VAL A 17 -9.774 19.038 -16.470 1.00 52.33 C ATOM 284 CG1 VAL A 17 -9.167 20.357 -16.926 1.00 31.43 C ATOM 285 CG2 VAL A 17 -11.234 18.943 -16.886 1.00 34.33 C ATOM 0 H VAL A 17 -10.395 16.655 -16.062 1.00 75.13 H new ATOM 0 HA VAL A 17 -9.046 17.859 -18.124 1.00 42.22 H new ATOM 0 HB VAL A 17 -9.726 19.000 -15.382 1.00 52.33 H new ATOM 0 HG11 VAL A 17 -9.746 21.185 -16.516 1.00 31.43 H new ATOM 0 HG12 VAL A 17 -8.138 20.425 -16.574 1.00 31.43 H new ATOM 0 HG13 VAL A 17 -9.182 20.407 -18.015 1.00 31.43 H new ATOM 0 HG21 VAL A 17 -11.785 19.790 -16.477 1.00 34.33 H new ATOM 0 HG22 VAL A 17 -11.304 18.955 -17.974 1.00 34.33 H new ATOM 0 HG23 VAL A 17 -11.661 18.015 -16.505 1.00 34.33 H new ATOM 295 N LEU A 18 -7.199 17.550 -15.413 1.00 44.32 N ATOM 296 CA LEU A 18 -5.836 17.629 -14.899 1.00 65.44 C ATOM 297 C LEU A 18 -4.846 17.016 -15.885 1.00 61.41 C ATOM 298 O LEU A 18 -3.778 17.573 -16.137 1.00 44.32 O ATOM 299 CB LEU A 18 -5.737 16.915 -13.550 1.00 5.43 C ATOM 300 CG LEU A 18 -4.371 16.962 -12.864 1.00 45.53 C ATOM 301 CD1 LEU A 18 -4.513 17.417 -11.420 1.00 53.11 C ATOM 302 CD2 LEU A 18 -3.692 15.602 -12.932 1.00 74.15 C ATOM 0 H LEU A 18 -7.869 17.132 -14.768 1.00 44.32 H new ATOM 0 HA LEU A 18 -5.584 18.681 -14.766 1.00 65.44 H new ATOM 0 HB2 LEU A 18 -6.475 17.350 -12.876 1.00 5.43 H new ATOM 0 HB3 LEU A 18 -6.013 15.870 -13.693 1.00 5.43 H new ATOM 0 HG LEU A 18 -3.747 17.684 -13.391 1.00 45.53 H new ATOM 0 HD11 LEU A 18 -3.531 17.444 -10.949 1.00 53.11 H new ATOM 0 HD12 LEU A 18 -4.955 18.413 -11.394 1.00 53.11 H new ATOM 0 HD13 LEU A 18 -5.155 16.721 -10.881 1.00 53.11 H new ATOM 0 HD21 LEU A 18 -2.721 15.655 -12.439 1.00 74.15 H new ATOM 0 HD22 LEU A 18 -4.313 14.860 -12.431 1.00 74.15 H new ATOM 0 HD23 LEU A 18 -3.554 15.316 -13.975 1.00 74.15 H new ATOM 314 N LYS A 19 -5.209 15.865 -16.442 1.00 12.31 N ATOM 315 CA LYS A 19 -4.356 15.177 -17.403 1.00 71.13 C ATOM 316 C LYS A 19 -4.559 15.735 -18.808 1.00 43.52 C ATOM 317 O LYS A 19 -3.620 15.799 -19.602 1.00 72.24 O ATOM 318 CB LYS A 19 -4.649 13.675 -17.393 1.00 35.01 C ATOM 319 CG LYS A 19 -3.660 12.868 -16.570 1.00 74.30 C ATOM 320 CD LYS A 19 -3.940 11.377 -16.667 1.00 1.30 C ATOM 321 CE LYS A 19 -5.316 11.031 -16.118 1.00 5.30 C ATOM 322 NZ LYS A 19 -5.521 9.559 -16.024 1.00 51.42 N ATOM 0 H LYS A 19 -6.089 15.389 -16.244 1.00 12.31 H new ATOM 0 HA LYS A 19 -3.318 15.341 -17.112 1.00 71.13 H new ATOM 0 HB2 LYS A 19 -5.653 13.512 -17.002 1.00 35.01 H new ATOM 0 HB3 LYS A 19 -4.643 13.305 -18.418 1.00 35.01 H new ATOM 0 HG2 LYS A 19 -2.646 13.072 -16.915 1.00 74.30 H new ATOM 0 HG3 LYS A 19 -3.711 13.182 -15.527 1.00 74.30 H new ATOM 0 HD2 LYS A 19 -3.872 11.060 -17.708 1.00 1.30 H new ATOM 0 HD3 LYS A 19 -3.178 10.826 -16.116 1.00 1.30 H new ATOM 0 HE2 LYS A 19 -5.436 11.478 -15.131 1.00 5.30 H new ATOM 0 HE3 LYS A 19 -6.083 11.464 -16.760 1.00 5.30 H new ATOM 0 HZ1 LYS A 19 -6.470 9.364 -15.646 1.00 51.42 H new ATOM 0 HZ2 LYS A 19 -5.431 9.135 -16.969 1.00 51.42 H new ATOM 0 HZ3 LYS A 19 -4.805 9.149 -15.391 1.00 51.42 H new ATOM 336 N ARG A 20 -5.789 16.140 -19.107 1.00 44.44 N ATOM 337 CA ARG A 20 -6.114 16.694 -20.416 1.00 65.04 C ATOM 338 C ARG A 20 -5.169 17.838 -20.772 1.00 41.24 C ATOM 339 O ARG A 20 -4.669 17.918 -21.895 1.00 41.33 O ATOM 340 CB ARG A 20 -7.561 17.188 -20.440 1.00 73.50 C ATOM 341 CG ARG A 20 -8.167 17.232 -21.833 1.00 71.33 C ATOM 342 CD ARG A 20 -9.324 18.216 -21.907 1.00 21.01 C ATOM 343 NE ARG A 20 -10.487 17.644 -22.579 1.00 35.21 N ATOM 344 CZ ARG A 20 -11.308 16.769 -22.009 1.00 74.53 C ATOM 345 NH1 ARG A 20 -11.095 16.367 -20.764 1.00 5.42 N ATOM 346 NH2 ARG A 20 -12.346 16.293 -22.686 1.00 13.14 N ATOM 0 H ARG A 20 -6.577 16.095 -18.461 1.00 44.44 H new ATOM 0 HA ARG A 20 -5.995 15.903 -21.157 1.00 65.04 H new ATOM 0 HB2 ARG A 20 -8.168 16.539 -19.809 1.00 73.50 H new ATOM 0 HB3 ARG A 20 -7.603 18.186 -20.003 1.00 73.50 H new ATOM 0 HG2 ARG A 20 -7.401 17.515 -22.555 1.00 71.33 H new ATOM 0 HG3 ARG A 20 -8.516 16.237 -22.111 1.00 71.33 H new ATOM 0 HD2 ARG A 20 -9.603 18.524 -20.899 1.00 21.01 H new ATOM 0 HD3 ARG A 20 -9.004 19.113 -22.437 1.00 21.01 H new ATOM 0 HE ARG A 20 -10.680 17.932 -23.538 1.00 35.21 H new ATOM 0 HH11 ARG A 20 -10.298 16.730 -20.240 1.00 5.42 H new ATOM 0 HH12 ARG A 20 -11.728 15.695 -20.330 1.00 5.42 H new ATOM 0 HH21 ARG A 20 -12.513 16.599 -23.644 1.00 13.14 H new ATOM 0 HH22 ARG A 20 -12.976 15.621 -22.248 1.00 13.14 H new ATOM 360 N LEU A 21 -4.929 18.722 -19.810 1.00 33.21 N ATOM 361 CA LEU A 21 -4.045 19.863 -20.021 1.00 61.43 C ATOM 362 C LEU A 21 -2.682 19.407 -20.533 1.00 1.52 C ATOM 363 O LEU A 21 -2.039 20.102 -21.322 1.00 33.14 O ATOM 364 CB LEU A 21 -3.877 20.651 -18.721 1.00 72.21 C ATOM 365 CG LEU A 21 -3.511 22.127 -18.874 1.00 4.41 C ATOM 366 CD1 LEU A 21 -4.749 23.001 -18.750 1.00 75.31 C ATOM 367 CD2 LEU A 21 -2.468 22.528 -17.840 1.00 71.22 C ATOM 0 H LEU A 21 -5.335 18.671 -18.875 1.00 33.21 H new ATOM 0 HA LEU A 21 -4.498 20.509 -20.773 1.00 61.43 H new ATOM 0 HB2 LEU A 21 -4.807 20.585 -18.156 1.00 72.21 H new ATOM 0 HB3 LEU A 21 -3.106 20.166 -18.123 1.00 72.21 H new ATOM 0 HG LEU A 21 -3.086 22.274 -19.867 1.00 4.41 H new ATOM 0 HD11 LEU A 21 -4.468 24.048 -18.862 1.00 75.31 H new ATOM 0 HD12 LEU A 21 -5.464 22.732 -19.528 1.00 75.31 H new ATOM 0 HD13 LEU A 21 -5.204 22.850 -17.771 1.00 75.31 H new ATOM 0 HD21 LEU A 21 -2.219 23.582 -17.964 1.00 71.22 H new ATOM 0 HD22 LEU A 21 -2.867 22.364 -16.839 1.00 71.22 H new ATOM 0 HD23 LEU A 21 -1.570 21.925 -17.976 1.00 71.22 H new ATOM 379 N LEU A 22 -2.247 18.237 -20.081 1.00 31.53 N ATOM 380 CA LEU A 22 -0.961 17.687 -20.494 1.00 63.52 C ATOM 381 C LEU A 22 -1.047 17.096 -21.898 1.00 30.32 C ATOM 382 O LEU A 22 -0.302 17.490 -22.795 1.00 34.12 O ATOM 383 CB LEU A 22 -0.500 16.615 -19.505 1.00 32.32 C ATOM 384 CG LEU A 22 0.152 17.124 -18.219 1.00 33.02 C ATOM 385 CD1 LEU A 22 0.100 16.058 -17.136 1.00 31.24 C ATOM 386 CD2 LEU A 22 1.589 17.550 -18.482 1.00 14.20 C ATOM 0 H LEU A 22 -2.766 17.650 -19.428 1.00 31.53 H new ATOM 0 HA LEU A 22 -0.234 18.499 -20.505 1.00 63.52 H new ATOM 0 HB2 LEU A 22 -1.361 16.004 -19.235 1.00 32.32 H new ATOM 0 HB3 LEU A 22 0.208 15.961 -20.013 1.00 32.32 H new ATOM 0 HG LEU A 22 -0.406 17.993 -17.871 1.00 33.02 H new ATOM 0 HD11 LEU A 22 0.569 16.438 -16.228 1.00 31.24 H new ATOM 0 HD12 LEU A 22 -0.939 15.801 -16.928 1.00 31.24 H new ATOM 0 HD13 LEU A 22 0.633 15.169 -17.474 1.00 31.24 H new ATOM 0 HD21 LEU A 22 2.037 17.909 -17.556 1.00 14.20 H new ATOM 0 HD22 LEU A 22 2.159 16.698 -18.854 1.00 14.20 H new ATOM 0 HD23 LEU A 22 1.602 18.348 -19.225 1.00 14.20 H new ATOM 398 N ALA A 23 -1.962 16.149 -22.081 1.00 12.53 N ATOM 399 CA ALA A 23 -2.149 15.508 -23.376 1.00 20.51 C ATOM 400 C ALA A 23 -2.285 16.543 -24.487 1.00 64.23 C ATOM 401 O ALA A 23 -1.754 16.364 -25.583 1.00 23.10 O ATOM 402 CB ALA A 23 -3.371 14.601 -23.344 1.00 45.04 C ATOM 0 H ALA A 23 -2.585 15.809 -21.348 1.00 12.53 H new ATOM 0 HA ALA A 23 -1.266 14.904 -23.585 1.00 20.51 H new ATOM 0 HB1 ALA A 23 -3.499 14.128 -24.318 1.00 45.04 H new ATOM 0 HB2 ALA A 23 -3.234 13.833 -22.583 1.00 45.04 H new ATOM 0 HB3 ALA A 23 -4.256 15.191 -23.108 1.00 45.04 H new ATOM 408 N MET A 24 -3.000 17.625 -24.197 1.00 45.05 N ATOM 409 CA MET A 24 -3.204 18.689 -25.173 1.00 51.24 C ATOM 410 C MET A 24 -1.966 19.573 -25.281 1.00 42.33 C ATOM 411 O MET A 24 -1.584 19.993 -26.374 1.00 45.14 O ATOM 412 CB MET A 24 -4.418 19.537 -24.789 1.00 32.35 C ATOM 413 CG MET A 24 -4.978 20.355 -25.941 1.00 1.12 C ATOM 414 SD MET A 24 -5.864 19.346 -27.144 1.00 22.43 S ATOM 415 CE MET A 24 -7.514 20.030 -27.011 1.00 4.32 C ATOM 0 H MET A 24 -3.447 17.788 -23.295 1.00 45.05 H new ATOM 0 HA MET A 24 -3.385 18.227 -26.144 1.00 51.24 H new ATOM 0 HB2 MET A 24 -5.201 18.883 -24.405 1.00 32.35 H new ATOM 0 HB3 MET A 24 -4.139 20.210 -23.978 1.00 32.35 H new ATOM 0 HG2 MET A 24 -5.650 21.117 -25.547 1.00 1.12 H new ATOM 0 HG3 MET A 24 -4.162 20.877 -26.441 1.00 1.12 H new ATOM 0 HE1 MET A 24 -8.181 19.508 -27.697 1.00 4.32 H new ATOM 0 HE2 MET A 24 -7.877 19.910 -25.990 1.00 4.32 H new ATOM 0 HE3 MET A 24 -7.490 21.090 -27.265 1.00 4.32 H new ATOM 425 N LEU A 25 -1.343 19.853 -24.142 1.00 20.13 N ATOM 426 CA LEU A 25 -0.147 20.688 -24.108 1.00 72.13 C ATOM 427 C LEU A 25 0.906 20.170 -25.082 1.00 63.31 C ATOM 428 O LEU A 25 1.380 20.905 -25.949 1.00 33.32 O ATOM 429 CB LEU A 25 0.429 20.732 -22.692 1.00 32.42 C ATOM 430 CG LEU A 25 1.841 21.303 -22.559 1.00 13.23 C ATOM 431 CD1 LEU A 25 1.888 22.358 -21.465 1.00 5.53 C ATOM 432 CD2 LEU A 25 2.841 20.192 -22.275 1.00 3.42 C ATOM 0 H LEU A 25 -1.646 19.514 -23.229 1.00 20.13 H new ATOM 0 HA LEU A 25 -0.430 21.697 -24.409 1.00 72.13 H new ATOM 0 HB2 LEU A 25 -0.241 21.323 -22.067 1.00 32.42 H new ATOM 0 HB3 LEU A 25 0.429 19.719 -22.290 1.00 32.42 H new ATOM 0 HG LEU A 25 2.112 21.775 -23.503 1.00 13.23 H new ATOM 0 HD11 LEU A 25 2.900 22.754 -21.384 1.00 5.53 H new ATOM 0 HD12 LEU A 25 1.201 23.168 -21.710 1.00 5.53 H new ATOM 0 HD13 LEU A 25 1.597 21.910 -20.515 1.00 5.53 H new ATOM 0 HD21 LEU A 25 3.841 20.617 -22.183 1.00 3.42 H new ATOM 0 HD22 LEU A 25 2.573 19.690 -21.345 1.00 3.42 H new ATOM 0 HD23 LEU A 25 2.826 19.472 -23.093 1.00 3.42 H new ATOM 444 N ARG A 26 1.267 18.899 -24.934 1.00 41.14 N ATOM 445 CA ARG A 26 2.264 18.282 -25.801 1.00 53.24 C ATOM 446 C ARG A 26 1.715 17.010 -26.440 1.00 63.34 C ATOM 447 O ARG A 26 1.347 17.003 -27.615 1.00 25.02 O ATOM 448 CB ARG A 26 3.532 17.962 -25.009 1.00 22.23 C ATOM 449 CG ARG A 26 4.568 17.186 -25.805 1.00 62.50 C ATOM 450 CD ARG A 26 4.817 15.811 -25.205 1.00 35.51 C ATOM 451 NE ARG A 26 5.157 14.822 -26.224 1.00 74.43 N ATOM 452 CZ ARG A 26 5.196 13.514 -25.995 1.00 72.34 C ATOM 453 NH1 ARG A 26 4.917 13.040 -24.789 1.00 22.12 N ATOM 454 NH2 ARG A 26 5.514 12.677 -26.975 1.00 32.33 N ATOM 0 H ARG A 26 0.884 18.277 -24.222 1.00 41.14 H new ATOM 0 HA ARG A 26 2.509 18.990 -26.593 1.00 53.24 H new ATOM 0 HB2 ARG A 26 3.977 18.894 -24.661 1.00 22.23 H new ATOM 0 HB3 ARG A 26 3.262 17.387 -24.123 1.00 22.23 H new ATOM 0 HG2 ARG A 26 4.231 17.079 -26.836 1.00 62.50 H new ATOM 0 HG3 ARG A 26 5.502 17.747 -25.832 1.00 62.50 H new ATOM 0 HD2 ARG A 26 5.626 15.874 -24.477 1.00 35.51 H new ATOM 0 HD3 ARG A 26 3.928 15.485 -24.666 1.00 35.51 H new ATOM 0 HE ARG A 26 5.377 15.154 -27.163 1.00 74.43 H new ATOM 0 HH11 ARG A 26 4.671 13.680 -24.034 1.00 22.12 H new ATOM 0 HH12 ARG A 26 4.948 12.035 -24.616 1.00 22.12 H new ATOM 0 HH21 ARG A 26 5.729 13.038 -27.905 1.00 32.33 H new ATOM 0 HH22 ARG A 26 5.544 11.673 -26.798 1.00 32.33 H new ATOM 468 N GLN A 27 1.665 15.936 -25.659 1.00 73.30 N ATOM 469 CA GLN A 27 1.163 14.658 -26.150 1.00 35.34 C ATOM 470 C GLN A 27 1.216 13.596 -25.056 1.00 63.22 C ATOM 471 O GLN A 27 1.460 12.420 -25.330 1.00 1.13 O ATOM 472 CB GLN A 27 1.973 14.199 -27.363 1.00 23.02 C ATOM 473 CG GLN A 27 1.116 13.702 -28.515 1.00 75.22 C ATOM 474 CD GLN A 27 1.866 13.674 -29.832 1.00 24.42 C ATOM 475 OE1 GLN A 27 3.091 13.551 -29.859 1.00 23.33 O ATOM 476 NE2 GLN A 27 1.134 13.787 -30.934 1.00 1.53 N ATOM 0 H GLN A 27 1.966 15.925 -24.684 1.00 73.30 H new ATOM 0 HA GLN A 27 0.124 14.795 -26.448 1.00 35.34 H new ATOM 0 HB2 GLN A 27 2.590 15.027 -27.711 1.00 23.02 H new ATOM 0 HB3 GLN A 27 2.651 13.403 -27.056 1.00 23.02 H new ATOM 0 HG2 GLN A 27 0.753 12.700 -28.287 1.00 75.22 H new ATOM 0 HG3 GLN A 27 0.240 14.343 -28.614 1.00 75.22 H new ATOM 0 HE21 GLN A 27 0.121 13.887 -30.865 1.00 1.53 H new ATOM 0 HE22 GLN A 27 1.584 13.774 -31.849 1.00 1.53 H new ATOM 485 N HIS A 28 0.987 14.018 -23.817 1.00 25.34 N ATOM 486 CA HIS A 28 1.010 13.102 -22.681 1.00 53.32 C ATOM 487 C HIS A 28 0.111 11.896 -22.938 1.00 1.31 C ATOM 488 O HIS A 28 -0.888 11.995 -23.650 1.00 21.03 O ATOM 489 CB HIS A 28 0.564 13.824 -21.409 1.00 31.52 C ATOM 490 CG HIS A 28 0.743 13.009 -20.165 1.00 32.03 C ATOM 491 ND1 HIS A 28 -0.232 12.170 -19.668 1.00 32.11 N ATOM 492 CD2 HIS A 28 1.793 12.907 -19.317 1.00 13.14 C ATOM 493 CE1 HIS A 28 0.210 11.588 -18.567 1.00 54.50 C ATOM 494 NE2 HIS A 28 1.436 12.018 -18.332 1.00 43.42 N ATOM 0 H HIS A 28 0.783 14.987 -23.573 1.00 25.34 H new ATOM 0 HA HIS A 28 2.033 12.749 -22.550 1.00 53.32 H new ATOM 0 HB2 HIS A 28 1.128 14.751 -21.310 1.00 31.52 H new ATOM 0 HB3 HIS A 28 -0.486 14.099 -21.506 1.00 31.52 H new ATOM 0 HD2 HIS A 28 2.736 13.427 -19.399 1.00 13.14 H new ATOM 0 HE1 HIS A 28 -0.338 10.881 -17.962 1.00 54.50 H new ATOM 0 HE2 HIS A 28 2.023 11.736 -17.547 1.00 43.42 H new ATOM 502 N ALA A 29 0.474 10.759 -22.354 1.00 0.01 N ATOM 503 CA ALA A 29 -0.300 9.535 -22.519 1.00 21.15 C ATOM 504 C ALA A 29 -0.091 8.591 -21.339 1.00 72.34 C ATOM 505 O ALA A 29 1.018 8.465 -20.821 1.00 23.22 O ATOM 506 CB ALA A 29 0.074 8.845 -23.822 1.00 44.21 C ATOM 0 H ALA A 29 1.299 10.660 -21.762 1.00 0.01 H new ATOM 0 HA ALA A 29 -1.356 9.804 -22.554 1.00 21.15 H new ATOM 0 HB1 ALA A 29 -0.512 7.932 -23.932 1.00 44.21 H new ATOM 0 HB2 ALA A 29 -0.133 9.512 -24.659 1.00 44.21 H new ATOM 0 HB3 ALA A 29 1.135 8.596 -23.810 1.00 44.21 H new ATOM 512 N PHE A 30 -1.165 7.929 -20.920 1.00 2.42 N ATOM 513 CA PHE A 30 -1.099 6.997 -19.800 1.00 54.50 C ATOM 514 C PHE A 30 -0.138 5.852 -20.101 1.00 62.35 C ATOM 515 O PHE A 30 0.777 5.576 -19.326 1.00 52.20 O ATOM 516 CB PHE A 30 -2.491 6.442 -19.489 1.00 42.12 C ATOM 517 CG PHE A 30 -2.563 5.703 -18.184 1.00 34.12 C ATOM 518 CD1 PHE A 30 -2.504 6.387 -16.981 1.00 4.34 C ATOM 519 CD2 PHE A 30 -2.691 4.323 -18.160 1.00 2.31 C ATOM 520 CE1 PHE A 30 -2.570 5.710 -15.777 1.00 54.14 C ATOM 521 CE2 PHE A 30 -2.759 3.641 -16.960 1.00 25.10 C ATOM 522 CZ PHE A 30 -2.697 4.335 -15.767 1.00 70.13 C ATOM 0 H PHE A 30 -2.091 8.021 -21.339 1.00 2.42 H new ATOM 0 HA PHE A 30 -0.728 7.539 -18.930 1.00 54.50 H new ATOM 0 HB2 PHE A 30 -3.206 7.265 -19.472 1.00 42.12 H new ATOM 0 HB3 PHE A 30 -2.795 5.773 -20.294 1.00 42.12 H new ATOM 0 HD1 PHE A 30 -2.405 7.462 -16.983 1.00 4.34 H new ATOM 0 HD2 PHE A 30 -2.738 3.775 -19.089 1.00 2.31 H new ATOM 0 HE1 PHE A 30 -2.522 6.256 -14.846 1.00 54.14 H new ATOM 0 HE2 PHE A 30 -2.861 2.566 -16.955 1.00 25.10 H new ATOM 0 HZ PHE A 30 -2.748 3.803 -14.828 1.00 70.13 H new TER 532 PHE A 30