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 -79:sc= 0.327 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 X(o=0,f=0) 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 K(o=0,f=-0.86) USER MOD Single : A 28 HIS : no HD1:sc= -0.267 X(o=-0.27,f=-0.27) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -11.009 2.319 5.862 1.00 54.23 N ATOM 2 CA GLY A 1 -10.871 2.139 4.428 1.00 23.45 C ATOM 3 C GLY A 1 -10.742 3.455 3.688 1.00 72.00 C ATOM 4 O GLY A 1 -11.744 4.104 3.385 1.00 44.32 O ATOM 0 H1 GLY A 1 -11.094 1.390 6.322 1.00 54.23 H new ATOM 0 H2 GLY A 1 -10.172 2.813 6.232 1.00 54.23 H new ATOM 0 H3 GLY A 1 -11.860 2.883 6.061 1.00 54.23 H new ATOM 0 HA2 GLY A 1 -9.994 1.524 4.225 1.00 23.45 H new ATOM 0 HA3 GLY A 1 -11.736 1.596 4.048 1.00 23.45 H new ATOM 8 N ILE A 2 -9.507 3.851 3.398 1.00 75.44 N ATOM 9 CA ILE A 2 -9.252 5.098 2.689 1.00 55.42 C ATOM 10 C ILE A 2 -9.307 4.894 1.179 1.00 63.24 C ATOM 11 O ILE A 2 -9.159 3.774 0.688 1.00 53.40 O ATOM 12 CB ILE A 2 -7.882 5.690 3.066 1.00 2.44 C ATOM 13 CG1 ILE A 2 -7.647 5.568 4.573 1.00 4.03 C ATOM 14 CG2 ILE A 2 -7.794 7.144 2.627 1.00 3.44 C ATOM 15 CD1 ILE A 2 -6.803 4.373 4.958 1.00 21.01 C ATOM 0 H ILE A 2 -8.668 3.326 3.643 1.00 75.44 H new ATOM 0 HA ILE A 2 -10.035 5.796 2.987 1.00 55.42 H new ATOM 0 HB ILE A 2 -7.105 5.127 2.549 1.00 2.44 H new ATOM 0 HG12 ILE A 2 -7.162 6.476 4.932 1.00 4.03 H new ATOM 0 HG13 ILE A 2 -8.610 5.500 5.078 1.00 4.03 H new ATOM 0 HG21 ILE A 2 -6.819 7.548 2.901 1.00 3.44 H new ATOM 0 HG22 ILE A 2 -7.922 7.206 1.546 1.00 3.44 H new ATOM 0 HG23 ILE A 2 -8.577 7.721 3.119 1.00 3.44 H new ATOM 0 HD11 ILE A 2 -6.678 4.350 6.041 1.00 21.01 H new ATOM 0 HD12 ILE A 2 -7.297 3.458 4.630 1.00 21.01 H new ATOM 0 HD13 ILE A 2 -5.826 4.449 4.481 1.00 21.01 H new ATOM 27 N ARG A 3 -9.517 5.983 0.447 1.00 74.13 N ATOM 28 CA ARG A 3 -9.590 5.923 -1.008 1.00 53.32 C ATOM 29 C ARG A 3 -9.374 7.304 -1.620 1.00 52.24 C ATOM 30 O ARG A 3 -8.681 7.447 -2.628 1.00 71.22 O ATOM 31 CB ARG A 3 -10.944 5.364 -1.450 1.00 11.12 C ATOM 32 CG ARG A 3 -12.131 6.144 -0.909 1.00 10.14 C ATOM 33 CD ARG A 3 -13.395 5.299 -0.898 1.00 30.31 C ATOM 34 NE ARG A 3 -13.719 4.782 -2.225 1.00 21.32 N ATOM 35 CZ ARG A 3 -14.328 5.497 -3.164 1.00 12.13 C ATOM 36 NH1 ARG A 3 -14.677 6.753 -2.923 1.00 14.24 N ATOM 37 NH2 ARG A 3 -14.589 4.956 -4.347 1.00 1.20 N ATOM 0 H ARG A 3 -9.640 6.917 0.837 1.00 74.13 H new ATOM 0 HA ARG A 3 -8.799 5.260 -1.359 1.00 53.32 H new ATOM 0 HB2 ARG A 3 -10.988 5.361 -2.539 1.00 11.12 H new ATOM 0 HB3 ARG A 3 -11.023 4.327 -1.125 1.00 11.12 H new ATOM 0 HG2 ARG A 3 -11.912 6.486 0.102 1.00 10.14 H new ATOM 0 HG3 ARG A 3 -12.292 7.033 -1.519 1.00 10.14 H new ATOM 0 HD2 ARG A 3 -13.269 4.467 -0.206 1.00 30.31 H new ATOM 0 HD3 ARG A 3 -14.228 5.897 -0.529 1.00 30.31 H new ATOM 0 HE ARG A 3 -13.463 3.819 -2.443 1.00 21.32 H new ATOM 0 HH11 ARG A 3 -14.478 7.172 -2.015 1.00 14.24 H new ATOM 0 HH12 ARG A 3 -15.145 7.300 -3.646 1.00 14.24 H new ATOM 0 HH21 ARG A 3 -14.322 3.990 -4.536 1.00 1.20 H new ATOM 0 HH22 ARG A 3 -15.057 5.506 -5.067 1.00 1.20 H new ATOM 51 N CYS A 4 -9.972 8.319 -1.005 1.00 73.31 N ATOM 52 CA CYS A 4 -9.847 9.688 -1.489 1.00 0.32 C ATOM 53 C CYS A 4 -9.091 10.553 -0.484 1.00 31.00 C ATOM 54 O CYS A 4 -8.990 10.229 0.699 1.00 25.43 O ATOM 55 CB CYS A 4 -11.230 10.286 -1.754 1.00 50.21 C ATOM 56 SG CYS A 4 -11.915 9.877 -3.392 1.00 11.32 S ATOM 0 H CYS A 4 -10.549 8.219 -0.170 1.00 73.31 H new ATOM 0 HA CYS A 4 -9.283 9.667 -2.421 1.00 0.32 H new ATOM 0 HB2 CYS A 4 -11.919 9.935 -0.986 1.00 50.21 H new ATOM 0 HB3 CYS A 4 -11.170 11.370 -1.657 1.00 50.21 H new ATOM 61 N PRO A 5 -8.548 11.681 -0.965 1.00 63.01 N ATOM 62 CA PRO A 5 -7.792 12.616 -0.126 1.00 54.22 C ATOM 63 C PRO A 5 -8.684 13.353 0.867 1.00 2.35 C ATOM 64 O PRO A 5 -9.005 14.527 0.678 1.00 23.21 O ATOM 65 CB PRO A 5 -7.195 13.597 -1.138 1.00 64.00 C ATOM 66 CG PRO A 5 -8.115 13.542 -2.308 1.00 13.51 C ATOM 67 CD PRO A 5 -8.629 12.130 -2.365 1.00 13.50 C ATOM 0 HA PRO A 5 -7.047 12.106 0.484 1.00 54.22 H new ATOM 0 HB2 PRO A 5 -7.138 14.605 -0.726 1.00 64.00 H new ATOM 0 HB3 PRO A 5 -6.182 13.309 -1.418 1.00 64.00 H new ATOM 0 HG2 PRO A 5 -8.935 14.251 -2.193 1.00 13.51 H new ATOM 0 HG3 PRO A 5 -7.593 13.804 -3.228 1.00 13.51 H new ATOM 0 HD2 PRO A 5 -9.651 12.089 -2.742 1.00 13.50 H new ATOM 0 HD3 PRO A 5 -8.022 11.508 -3.022 1.00 13.50 H new ATOM 75 N LYS A 6 -9.081 12.658 1.928 1.00 42.11 N ATOM 76 CA LYS A 6 -9.934 13.246 2.953 1.00 10.45 C ATOM 77 C LYS A 6 -11.160 13.905 2.329 1.00 0.32 C ATOM 78 O LYS A 6 -11.368 15.110 2.470 1.00 50.31 O ATOM 79 CB LYS A 6 -9.149 14.276 3.770 1.00 32.52 C ATOM 80 CG LYS A 6 -8.120 13.657 4.700 1.00 64.11 C ATOM 81 CD LYS A 6 -6.947 14.594 4.936 1.00 13.33 C ATOM 82 CE LYS A 6 -6.760 14.890 6.416 1.00 25.35 C ATOM 83 NZ LYS A 6 -5.946 16.117 6.638 1.00 1.12 N ATOM 0 H LYS A 6 -8.825 11.686 2.100 1.00 42.11 H new ATOM 0 HA LYS A 6 -10.270 12.446 3.613 1.00 10.45 H new ATOM 0 HB2 LYS A 6 -8.645 14.961 3.088 1.00 32.52 H new ATOM 0 HB3 LYS A 6 -9.848 14.870 4.359 1.00 32.52 H new ATOM 0 HG2 LYS A 6 -8.590 13.413 5.653 1.00 64.11 H new ATOM 0 HG3 LYS A 6 -7.759 12.721 4.274 1.00 64.11 H new ATOM 0 HD2 LYS A 6 -6.037 14.148 4.535 1.00 13.33 H new ATOM 0 HD3 LYS A 6 -7.110 15.526 4.395 1.00 13.33 H new ATOM 0 HE2 LYS A 6 -7.735 15.011 6.888 1.00 25.35 H new ATOM 0 HE3 LYS A 6 -6.275 14.041 6.898 1.00 25.35 H new ATOM 0 HZ1 LYS A 6 -5.842 16.284 7.659 1.00 1.12 H new ATOM 0 HZ2 LYS A 6 -5.007 15.993 6.210 1.00 1.12 H new ATOM 0 HZ3 LYS A 6 -6.421 16.932 6.200 1.00 1.12 H new ATOM 97 N SER A 7 -11.969 13.107 1.641 1.00 72.35 N ATOM 98 CA SER A 7 -13.173 13.613 0.993 1.00 55.21 C ATOM 99 C SER A 7 -13.910 12.494 0.264 1.00 34.52 C ATOM 100 O SER A 7 -13.383 11.897 -0.675 1.00 11.41 O ATOM 101 CB SER A 7 -12.818 14.730 0.009 1.00 21.32 C ATOM 102 OG SER A 7 -11.627 14.427 -0.697 1.00 74.13 O ATOM 0 H SER A 7 -11.813 12.107 1.518 1.00 72.35 H new ATOM 0 HA SER A 7 -13.829 14.014 1.766 1.00 55.21 H new ATOM 0 HB2 SER A 7 -13.637 14.872 -0.696 1.00 21.32 H new ATOM 0 HB3 SER A 7 -12.696 15.669 0.548 1.00 21.32 H new ATOM 0 HG SER A 7 -10.852 14.613 -0.126 1.00 74.13 H new ATOM 108 N TRP A 8 -15.132 12.214 0.704 1.00 23.12 N ATOM 109 CA TRP A 8 -15.942 11.166 0.095 1.00 72.34 C ATOM 110 C TRP A 8 -16.682 11.692 -1.130 1.00 42.42 C ATOM 111 O TRP A 8 -17.912 11.740 -1.152 1.00 41.15 O ATOM 112 CB TRP A 8 -16.942 10.610 1.110 1.00 53.31 C ATOM 113 CG TRP A 8 -16.342 9.608 2.048 1.00 25.31 C ATOM 114 CD1 TRP A 8 -15.043 9.553 2.467 1.00 0.04 C ATOM 115 CD2 TRP A 8 -17.016 8.515 2.681 1.00 11.14 C ATOM 116 NE1 TRP A 8 -14.870 8.492 3.323 1.00 4.12 N ATOM 117 CE2 TRP A 8 -16.065 7.840 3.472 1.00 51.24 C ATOM 118 CE3 TRP A 8 -18.331 8.042 2.660 1.00 41.53 C ATOM 119 CZ2 TRP A 8 -16.389 6.719 4.230 1.00 33.51 C ATOM 120 CZ3 TRP A 8 -18.651 6.929 3.413 1.00 70.12 C ATOM 121 CH2 TRP A 8 -17.684 6.277 4.190 1.00 51.51 C ATOM 0 H TRP A 8 -15.583 12.698 1.480 1.00 23.12 H new ATOM 0 HA TRP A 8 -15.275 10.365 -0.223 1.00 72.34 H new ATOM 0 HB2 TRP A 8 -17.358 11.435 1.689 1.00 53.31 H new ATOM 0 HB3 TRP A 8 -17.771 10.146 0.576 1.00 53.31 H new ATOM 0 HD1 TRP A 8 -14.266 10.242 2.169 1.00 0.04 H new ATOM 0 HE1 TRP A 8 -13.993 8.232 3.774 1.00 4.12 H new ATOM 0 HE3 TRP A 8 -19.084 8.538 2.065 1.00 41.53 H new ATOM 0 HZ2 TRP A 8 -15.645 6.215 4.829 1.00 33.51 H new ATOM 0 HZ3 TRP A 8 -19.664 6.555 3.403 1.00 70.12 H new ATOM 0 HH2 TRP A 8 -17.966 5.409 4.768 1.00 51.51 H new ATOM 132 N LYS A 9 -15.925 12.087 -2.149 1.00 12.24 N ATOM 133 CA LYS A 9 -16.509 12.609 -3.379 1.00 4.55 C ATOM 134 C LYS A 9 -15.609 12.316 -4.575 1.00 32.41 C ATOM 135 O LYS A 9 -15.904 11.437 -5.385 1.00 72.52 O ATOM 136 CB LYS A 9 -16.738 14.118 -3.258 1.00 73.30 C ATOM 137 CG LYS A 9 -17.969 14.483 -2.447 1.00 34.54 C ATOM 138 CD LYS A 9 -18.149 15.988 -2.353 1.00 12.43 C ATOM 139 CE LYS A 9 -18.620 16.408 -0.969 1.00 0.34 C ATOM 140 NZ LYS A 9 -19.877 17.204 -1.028 1.00 74.11 N ATOM 0 H LYS A 9 -14.905 12.055 -2.147 1.00 12.24 H new ATOM 0 HA LYS A 9 -17.467 12.113 -3.537 1.00 4.55 H new ATOM 0 HB2 LYS A 9 -15.862 14.574 -2.798 1.00 73.30 H new ATOM 0 HB3 LYS A 9 -16.832 14.544 -4.257 1.00 73.30 H new ATOM 0 HG2 LYS A 9 -18.852 14.038 -2.905 1.00 34.54 H new ATOM 0 HG3 LYS A 9 -17.883 14.063 -1.445 1.00 34.54 H new ATOM 0 HD2 LYS A 9 -17.206 16.483 -2.583 1.00 12.43 H new ATOM 0 HD3 LYS A 9 -18.872 16.316 -3.100 1.00 12.43 H new ATOM 0 HE2 LYS A 9 -18.780 15.521 -0.356 1.00 0.34 H new ATOM 0 HE3 LYS A 9 -17.841 16.995 -0.483 1.00 0.34 H new ATOM 0 HZ1 LYS A 9 -20.165 17.471 -0.065 1.00 74.11 H new ATOM 0 HZ2 LYS A 9 -19.718 18.063 -1.592 1.00 74.11 H new ATOM 0 HZ3 LYS A 9 -20.628 16.635 -1.468 1.00 74.11 H new ATOM 154 N CYS A 10 -14.510 13.055 -4.679 1.00 54.42 N ATOM 155 CA CYS A 10 -13.567 12.874 -5.776 1.00 21.13 C ATOM 156 C CYS A 10 -14.247 13.103 -7.122 1.00 73.53 C ATOM 157 O CYS A 10 -14.550 12.154 -7.847 1.00 4.20 O ATOM 158 CB CYS A 10 -12.963 11.469 -5.729 1.00 43.11 C ATOM 159 SG CYS A 10 -11.482 11.331 -4.676 1.00 74.24 S ATOM 0 H CYS A 10 -14.250 13.786 -4.016 1.00 54.42 H new ATOM 0 HA CYS A 10 -12.770 13.609 -5.663 1.00 21.13 H new ATOM 0 HB2 CYS A 10 -13.719 10.772 -5.367 1.00 43.11 H new ATOM 0 HB3 CYS A 10 -12.705 11.162 -6.743 1.00 43.11 H new ATOM 164 N LYS A 11 -14.485 14.368 -7.451 1.00 74.43 N ATOM 165 CA LYS A 11 -15.128 14.723 -8.711 1.00 14.23 C ATOM 166 C LYS A 11 -14.425 14.055 -9.888 1.00 52.51 C ATOM 167 O LYS A 11 -13.313 14.434 -10.255 1.00 32.03 O ATOM 168 CB LYS A 11 -15.127 16.242 -8.897 1.00 0.22 C ATOM 169 CG LYS A 11 -16.104 16.967 -7.988 1.00 55.21 C ATOM 170 CD LYS A 11 -15.774 18.446 -7.880 1.00 43.44 C ATOM 171 CE LYS A 11 -16.944 19.240 -7.320 1.00 70.10 C ATOM 172 NZ LYS A 11 -16.532 20.108 -6.183 1.00 4.23 N ATOM 0 H LYS A 11 -14.242 15.165 -6.862 1.00 74.43 H new ATOM 0 HA LYS A 11 -16.158 14.368 -8.677 1.00 14.23 H new ATOM 0 HB2 LYS A 11 -14.122 16.621 -8.712 1.00 0.22 H new ATOM 0 HB3 LYS A 11 -15.369 16.473 -9.934 1.00 0.22 H new ATOM 0 HG2 LYS A 11 -17.117 16.847 -8.372 1.00 55.21 H new ATOM 0 HG3 LYS A 11 -16.083 16.515 -6.996 1.00 55.21 H new ATOM 0 HD2 LYS A 11 -14.903 18.579 -7.239 1.00 43.44 H new ATOM 0 HD3 LYS A 11 -15.508 18.833 -8.864 1.00 43.44 H new ATOM 0 HE2 LYS A 11 -17.376 19.856 -8.109 1.00 70.10 H new ATOM 0 HE3 LYS A 11 -17.723 18.554 -6.989 1.00 70.10 H new ATOM 0 HZ1 LYS A 11 -17.358 20.632 -5.830 1.00 4.23 H new ATOM 0 HZ2 LYS A 11 -16.143 19.519 -5.419 1.00 4.23 H new ATOM 0 HZ3 LYS A 11 -15.807 20.780 -6.505 1.00 4.23 H new ATOM 186 N ALA A 12 -15.082 13.061 -10.477 1.00 42.53 N ATOM 187 CA ALA A 12 -14.521 12.344 -11.615 1.00 43.03 C ATOM 188 C ALA A 12 -14.065 13.311 -12.703 1.00 75.44 C ATOM 189 O ALA A 12 -13.019 13.116 -13.323 1.00 34.12 O ATOM 190 CB ALA A 12 -15.539 11.360 -12.173 1.00 5.11 C ATOM 0 H ALA A 12 -16.003 12.734 -10.185 1.00 42.53 H new ATOM 0 HA ALA A 12 -13.648 11.790 -11.269 1.00 43.03 H new ATOM 0 HB1 ALA A 12 -15.106 10.832 -13.023 1.00 5.11 H new ATOM 0 HB2 ALA A 12 -15.813 10.642 -11.400 1.00 5.11 H new ATOM 0 HB3 ALA A 12 -16.428 11.901 -12.497 1.00 5.11 H new ATOM 196 N PHE A 13 -14.858 14.353 -12.932 1.00 22.22 N ATOM 197 CA PHE A 13 -14.537 15.349 -13.947 1.00 3.21 C ATOM 198 C PHE A 13 -13.214 16.041 -13.631 1.00 22.12 C ATOM 199 O PHE A 13 -12.228 15.879 -14.350 1.00 43.30 O ATOM 200 CB PHE A 13 -15.657 16.387 -14.046 1.00 22.23 C ATOM 201 CG PHE A 13 -15.597 17.216 -15.296 1.00 41.53 C ATOM 202 CD1 PHE A 13 -16.156 16.755 -16.477 1.00 53.30 C ATOM 203 CD2 PHE A 13 -14.981 18.457 -15.291 1.00 44.53 C ATOM 204 CE1 PHE A 13 -16.103 17.516 -17.630 1.00 12.34 C ATOM 205 CE2 PHE A 13 -14.925 19.223 -16.441 1.00 2.14 C ATOM 206 CZ PHE A 13 -15.486 18.752 -17.611 1.00 64.54 C ATOM 0 H PHE A 13 -15.727 14.529 -12.428 1.00 22.22 H new ATOM 0 HA PHE A 13 -14.440 14.837 -14.904 1.00 3.21 H new ATOM 0 HB2 PHE A 13 -16.619 15.877 -14.004 1.00 22.23 H new ATOM 0 HB3 PHE A 13 -15.608 17.046 -13.180 1.00 22.23 H new ATOM 0 HD1 PHE A 13 -16.639 15.789 -16.497 1.00 53.30 H new ATOM 0 HD2 PHE A 13 -14.540 18.830 -14.379 1.00 44.53 H new ATOM 0 HE1 PHE A 13 -16.543 17.145 -18.544 1.00 12.34 H new ATOM 0 HE2 PHE A 13 -14.443 20.189 -16.424 1.00 2.14 H new ATOM 0 HZ PHE A 13 -15.443 19.349 -18.510 1.00 64.54 H new ATOM 216 N LYS A 14 -13.201 16.813 -12.550 1.00 5.33 N ATOM 217 CA LYS A 14 -12.000 17.530 -12.136 1.00 13.33 C ATOM 218 C LYS A 14 -10.808 16.584 -12.036 1.00 73.23 C ATOM 219 O LYS A 14 -9.702 16.918 -12.460 1.00 55.43 O ATOM 220 CB LYS A 14 -12.232 18.219 -10.789 1.00 1.01 C ATOM 221 CG LYS A 14 -10.986 18.874 -10.219 1.00 1.15 C ATOM 222 CD LYS A 14 -11.334 19.905 -9.157 1.00 64.34 C ATOM 223 CE LYS A 14 -11.463 21.298 -9.755 1.00 32.45 C ATOM 224 NZ LYS A 14 -10.998 22.351 -8.811 1.00 2.23 N ATOM 0 H LYS A 14 -14.009 16.959 -11.944 1.00 5.33 H new ATOM 0 HA LYS A 14 -11.780 18.285 -12.891 1.00 13.33 H new ATOM 0 HB2 LYS A 14 -13.009 18.975 -10.906 1.00 1.01 H new ATOM 0 HB3 LYS A 14 -12.606 17.485 -10.075 1.00 1.01 H new ATOM 0 HG2 LYS A 14 -10.337 18.111 -9.788 1.00 1.15 H new ATOM 0 HG3 LYS A 14 -10.425 19.352 -11.022 1.00 1.15 H new ATOM 0 HD2 LYS A 14 -12.270 19.628 -8.672 1.00 64.34 H new ATOM 0 HD3 LYS A 14 -10.564 19.909 -8.386 1.00 64.34 H new ATOM 0 HE2 LYS A 14 -10.882 21.353 -10.676 1.00 32.45 H new ATOM 0 HE3 LYS A 14 -12.503 21.484 -10.023 1.00 32.45 H new ATOM 0 HZ1 LYS A 14 -11.102 23.286 -9.255 1.00 2.23 H new ATOM 0 HZ2 LYS A 14 -11.569 22.315 -7.942 1.00 2.23 H new ATOM 0 HZ3 LYS A 14 -9.998 22.189 -8.575 1.00 2.23 H new ATOM 238 N GLN A 15 -11.042 15.402 -11.475 1.00 70.12 N ATOM 239 CA GLN A 15 -9.987 14.408 -11.322 1.00 24.43 C ATOM 240 C GLN A 15 -9.333 14.096 -12.664 1.00 73.50 C ATOM 241 O GLN A 15 -8.109 14.022 -12.767 1.00 63.41 O ATOM 242 CB GLN A 15 -10.550 13.126 -10.705 1.00 41.01 C ATOM 243 CG GLN A 15 -10.859 13.249 -9.222 1.00 5.33 C ATOM 244 CD GLN A 15 -9.829 12.555 -8.352 1.00 12.01 C ATOM 245 OE1 GLN A 15 -8.864 13.172 -7.900 1.00 21.30 O ATOM 246 NE2 GLN A 15 -10.030 11.264 -8.112 1.00 40.50 N ATOM 0 H GLN A 15 -11.952 15.110 -11.119 1.00 70.12 H new ATOM 0 HA GLN A 15 -9.229 14.820 -10.657 1.00 24.43 H new ATOM 0 HB2 GLN A 15 -11.460 12.847 -11.235 1.00 41.01 H new ATOM 0 HB3 GLN A 15 -9.835 12.317 -10.853 1.00 41.01 H new ATOM 0 HG2 GLN A 15 -10.907 14.304 -8.951 1.00 5.33 H new ATOM 0 HG3 GLN A 15 -11.843 12.824 -9.023 1.00 5.33 H new ATOM 0 HE21 GLN A 15 -10.844 10.792 -8.507 1.00 40.50 H new ATOM 0 HE22 GLN A 15 -9.371 10.744 -7.533 1.00 40.50 H new ATOM 255 N ARG A 16 -10.158 13.913 -13.690 1.00 13.01 N ATOM 256 CA ARG A 16 -9.660 13.607 -15.026 1.00 15.34 C ATOM 257 C ARG A 16 -8.996 14.830 -15.651 1.00 51.13 C ATOM 258 O ARG A 16 -7.918 14.732 -16.238 1.00 52.10 O ATOM 259 CB ARG A 16 -10.803 13.121 -15.920 1.00 25.34 C ATOM 260 CG ARG A 16 -10.893 11.607 -16.023 1.00 24.12 C ATOM 261 CD ARG A 16 -11.270 10.979 -14.690 1.00 54.23 C ATOM 262 NE ARG A 16 -10.922 9.562 -14.634 1.00 44.23 N ATOM 263 CZ ARG A 16 -11.621 8.609 -15.239 1.00 34.41 C ATOM 264 NH1 ARG A 16 -12.702 8.919 -15.942 1.00 2.12 N ATOM 265 NH2 ARG A 16 -11.240 7.341 -15.141 1.00 54.35 N ATOM 0 H ARG A 16 -11.174 13.971 -13.622 1.00 13.01 H new ATOM 0 HA ARG A 16 -8.915 12.816 -14.937 1.00 15.34 H new ATOM 0 HB2 ARG A 16 -11.746 13.507 -15.532 1.00 25.34 H new ATOM 0 HB3 ARG A 16 -10.674 13.538 -16.919 1.00 25.34 H new ATOM 0 HG2 ARG A 16 -11.633 11.336 -16.776 1.00 24.12 H new ATOM 0 HG3 ARG A 16 -9.936 11.206 -16.357 1.00 24.12 H new ATOM 0 HD2 ARG A 16 -10.763 11.509 -13.884 1.00 54.23 H new ATOM 0 HD3 ARG A 16 -12.341 11.096 -14.524 1.00 54.23 H new ATOM 0 HE ARG A 16 -10.096 9.289 -14.101 1.00 44.23 H new ATOM 0 HH11 ARG A 16 -12.999 9.892 -16.019 1.00 2.12 H new ATOM 0 HH12 ARG A 16 -13.237 8.185 -16.406 1.00 2.12 H new ATOM 0 HH21 ARG A 16 -10.410 7.098 -14.601 1.00 54.35 H new ATOM 0 HH22 ARG A 16 -11.778 6.610 -15.606 1.00 54.35 H new ATOM 279 N VAL A 17 -9.647 15.982 -15.522 1.00 71.14 N ATOM 280 CA VAL A 17 -9.120 17.224 -16.074 1.00 43.13 C ATOM 281 C VAL A 17 -7.685 17.464 -15.616 1.00 74.34 C ATOM 282 O VAL A 17 -6.852 17.953 -16.380 1.00 2.23 O ATOM 283 CB VAL A 17 -9.985 18.431 -15.667 1.00 54.32 C ATOM 284 CG1 VAL A 17 -9.499 19.695 -16.360 1.00 53.12 C ATOM 285 CG2 VAL A 17 -11.449 18.168 -15.986 1.00 14.12 C ATOM 0 H VAL A 17 -10.540 16.081 -15.040 1.00 71.14 H new ATOM 0 HA VAL A 17 -9.140 17.121 -17.159 1.00 43.13 H new ATOM 0 HB VAL A 17 -9.891 18.577 -14.591 1.00 54.32 H new ATOM 0 HG11 VAL A 17 -10.123 20.537 -16.060 1.00 53.12 H new ATOM 0 HG12 VAL A 17 -8.465 19.890 -16.077 1.00 53.12 H new ATOM 0 HG13 VAL A 17 -9.561 19.564 -17.440 1.00 53.12 H new ATOM 0 HG21 VAL A 17 -12.046 19.031 -15.692 1.00 14.12 H new ATOM 0 HG22 VAL A 17 -11.563 17.996 -17.056 1.00 14.12 H new ATOM 0 HG23 VAL A 17 -11.788 17.289 -15.439 1.00 14.12 H new ATOM 295 N LEU A 18 -7.404 17.115 -14.366 1.00 3.32 N ATOM 296 CA LEU A 18 -6.069 17.292 -13.805 1.00 23.33 C ATOM 297 C LEU A 18 -5.015 16.631 -14.688 1.00 51.43 C ATOM 298 O LEU A 18 -3.950 17.199 -14.934 1.00 34.13 O ATOM 299 CB LEU A 18 -6.006 16.707 -12.393 1.00 31.42 C ATOM 300 CG LEU A 18 -4.622 16.665 -11.744 1.00 61.54 C ATOM 301 CD1 LEU A 18 -4.648 17.348 -10.386 1.00 63.01 C ATOM 302 CD2 LEU A 18 -4.139 15.228 -11.611 1.00 64.35 C ATOM 0 H LEU A 18 -8.082 16.708 -13.722 1.00 3.32 H new ATOM 0 HA LEU A 18 -5.860 18.361 -13.759 1.00 23.33 H new ATOM 0 HB2 LEU A 18 -6.669 17.288 -11.751 1.00 31.42 H new ATOM 0 HB3 LEU A 18 -6.401 15.692 -12.424 1.00 31.42 H new ATOM 0 HG LEU A 18 -3.925 17.204 -12.385 1.00 61.54 H new ATOM 0 HD11 LEU A 18 -3.654 17.308 -9.940 1.00 63.01 H new ATOM 0 HD12 LEU A 18 -4.950 18.388 -10.508 1.00 63.01 H new ATOM 0 HD13 LEU A 18 -5.359 16.838 -9.736 1.00 63.01 H new ATOM 0 HD21 LEU A 18 -3.153 15.217 -11.147 1.00 64.35 H new ATOM 0 HD22 LEU A 18 -4.837 14.665 -10.992 1.00 64.35 H new ATOM 0 HD23 LEU A 18 -4.081 14.771 -12.599 1.00 64.35 H new ATOM 314 N LYS A 19 -5.320 15.429 -15.166 1.00 2.43 N ATOM 315 CA LYS A 19 -4.402 14.692 -16.025 1.00 63.14 C ATOM 316 C LYS A 19 -4.573 15.103 -17.484 1.00 74.13 C ATOM 317 O LYS A 19 -3.607 15.141 -18.246 1.00 71.00 O ATOM 318 CB LYS A 19 -4.631 13.186 -15.878 1.00 72.04 C ATOM 319 CG LYS A 19 -3.364 12.361 -16.022 1.00 32.31 C ATOM 320 CD LYS A 19 -3.599 11.122 -16.871 1.00 5.35 C ATOM 321 CE LYS A 19 -4.382 10.065 -16.109 1.00 32.45 C ATOM 322 NZ LYS A 19 -4.120 8.695 -16.632 1.00 40.41 N ATOM 0 H LYS A 19 -6.197 14.945 -14.973 1.00 2.43 H new ATOM 0 HA LYS A 19 -3.384 14.930 -15.716 1.00 63.14 H new ATOM 0 HB2 LYS A 19 -5.074 12.988 -14.902 1.00 72.04 H new ATOM 0 HB3 LYS A 19 -5.353 12.862 -16.628 1.00 72.04 H new ATOM 0 HG2 LYS A 19 -2.581 12.970 -16.474 1.00 32.31 H new ATOM 0 HG3 LYS A 19 -3.007 12.065 -15.035 1.00 32.31 H new ATOM 0 HD2 LYS A 19 -4.142 11.397 -17.775 1.00 5.35 H new ATOM 0 HD3 LYS A 19 -2.641 10.709 -17.187 1.00 5.35 H new ATOM 0 HE2 LYS A 19 -4.116 10.107 -15.053 1.00 32.45 H new ATOM 0 HE3 LYS A 19 -5.448 10.282 -16.178 1.00 32.45 H new ATOM 0 HZ1 LYS A 19 -4.672 8.003 -16.086 1.00 40.41 H new ATOM 0 HZ2 LYS A 19 -4.397 8.647 -17.633 1.00 40.41 H new ATOM 0 HZ3 LYS A 19 -3.107 8.477 -16.542 1.00 40.41 H new ATOM 336 N ARG A 20 -5.809 15.411 -17.866 1.00 64.00 N ATOM 337 CA ARG A 20 -6.106 15.820 -19.234 1.00 31.44 C ATOM 338 C ARG A 20 -5.208 16.976 -19.663 1.00 64.31 C ATOM 339 O ARG A 20 -4.665 16.977 -20.769 1.00 71.20 O ATOM 340 CB ARG A 20 -7.575 16.228 -19.358 1.00 71.44 C ATOM 341 CG ARG A 20 -8.037 16.409 -20.795 1.00 60.51 C ATOM 342 CD ARG A 20 -9.483 15.974 -20.974 1.00 53.22 C ATOM 343 NE ARG A 20 -9.802 15.695 -22.372 1.00 22.32 N ATOM 344 CZ ARG A 20 -10.093 16.637 -23.262 1.00 24.01 C ATOM 345 NH1 ARG A 20 -10.104 17.913 -22.902 1.00 35.13 N ATOM 346 NH2 ARG A 20 -10.372 16.304 -24.516 1.00 23.44 N ATOM 0 H ARG A 20 -6.620 15.385 -17.248 1.00 64.00 H new ATOM 0 HA ARG A 20 -5.914 14.971 -19.891 1.00 31.44 H new ATOM 0 HB2 ARG A 20 -8.195 15.471 -18.878 1.00 71.44 H new ATOM 0 HB3 ARG A 20 -7.732 17.160 -18.815 1.00 71.44 H new ATOM 0 HG2 ARG A 20 -7.932 17.455 -21.083 1.00 60.51 H new ATOM 0 HG3 ARG A 20 -7.397 15.830 -21.460 1.00 60.51 H new ATOM 0 HD2 ARG A 20 -9.670 15.083 -20.375 1.00 53.22 H new ATOM 0 HD3 ARG A 20 -10.145 16.755 -20.600 1.00 53.22 H new ATOM 0 HE ARG A 20 -9.801 14.723 -22.682 1.00 22.32 H new ATOM 0 HH11 ARG A 20 -9.889 18.173 -21.940 1.00 35.13 H new ATOM 0 HH12 ARG A 20 -10.328 18.634 -23.588 1.00 35.13 H new ATOM 0 HH21 ARG A 20 -10.363 15.324 -24.797 1.00 23.44 H new ATOM 0 HH22 ARG A 20 -10.595 17.028 -25.198 1.00 23.44 H new ATOM 360 N LEU A 21 -5.055 17.958 -18.782 1.00 52.43 N ATOM 361 CA LEU A 21 -4.223 19.121 -19.070 1.00 41.40 C ATOM 362 C LEU A 21 -2.818 18.696 -19.484 1.00 4.53 C ATOM 363 O LEU A 21 -2.177 19.350 -20.309 1.00 35.32 O ATOM 364 CB LEU A 21 -4.152 20.037 -17.847 1.00 3.31 C ATOM 365 CG LEU A 21 -4.048 21.535 -18.135 1.00 41.43 C ATOM 366 CD1 LEU A 21 -5.405 22.099 -18.527 1.00 30.02 C ATOM 367 CD2 LEU A 21 -3.490 22.274 -16.927 1.00 71.41 C ATOM 0 H LEU A 21 -5.496 17.972 -17.862 1.00 52.43 H new ATOM 0 HA LEU A 21 -4.676 19.666 -19.898 1.00 41.40 H new ATOM 0 HB2 LEU A 21 -5.039 19.865 -17.238 1.00 3.31 H new ATOM 0 HB3 LEU A 21 -3.291 19.742 -17.247 1.00 3.31 H new ATOM 0 HG LEU A 21 -3.363 21.677 -18.971 1.00 41.43 H new ATOM 0 HD11 LEU A 21 -5.311 23.166 -18.728 1.00 30.02 H new ATOM 0 HD12 LEU A 21 -5.765 21.591 -19.422 1.00 30.02 H new ATOM 0 HD13 LEU A 21 -6.112 21.944 -17.712 1.00 30.02 H new ATOM 0 HD21 LEU A 21 -3.423 23.339 -17.151 1.00 71.41 H new ATOM 0 HD22 LEU A 21 -4.149 22.124 -16.072 1.00 71.41 H new ATOM 0 HD23 LEU A 21 -2.497 21.890 -16.692 1.00 71.41 H new ATOM 379 N LEU A 22 -2.344 17.597 -18.907 1.00 40.34 N ATOM 380 CA LEU A 22 -1.015 17.083 -19.218 1.00 23.32 C ATOM 381 C LEU A 22 -1.011 16.357 -20.560 1.00 11.44 C ATOM 382 O LEU A 22 -0.254 16.708 -21.464 1.00 51.51 O ATOM 383 CB LEU A 22 -0.542 16.137 -18.113 1.00 25.14 C ATOM 384 CG LEU A 22 0.029 16.801 -16.859 1.00 53.30 C ATOM 385 CD1 LEU A 22 -0.190 15.918 -15.640 1.00 53.43 C ATOM 386 CD2 LEU A 22 1.509 17.103 -17.042 1.00 11.51 C ATOM 0 H LEU A 22 -2.860 17.045 -18.222 1.00 40.34 H new ATOM 0 HA LEU A 22 -0.331 17.929 -19.282 1.00 23.32 H new ATOM 0 HB2 LEU A 22 -1.382 15.508 -17.817 1.00 25.14 H new ATOM 0 HB3 LEU A 22 0.219 15.477 -18.529 1.00 25.14 H new ATOM 0 HG LEU A 22 -0.496 17.743 -16.699 1.00 53.30 H new ATOM 0 HD11 LEU A 22 0.223 16.407 -14.758 1.00 53.43 H new ATOM 0 HD12 LEU A 22 -1.258 15.753 -15.497 1.00 53.43 H new ATOM 0 HD13 LEU A 22 0.308 14.960 -15.790 1.00 53.43 H new ATOM 0 HD21 LEU A 22 1.898 17.575 -16.140 1.00 11.51 H new ATOM 0 HD22 LEU A 22 2.049 16.175 -17.228 1.00 11.51 H new ATOM 0 HD23 LEU A 22 1.641 17.776 -17.889 1.00 11.51 H new ATOM 398 N ALA A 23 -1.864 15.345 -20.682 1.00 2.34 N ATOM 399 CA ALA A 23 -1.962 14.574 -21.914 1.00 61.52 C ATOM 400 C ALA A 23 -2.131 15.488 -23.123 1.00 4.13 C ATOM 401 O ALA A 23 -1.553 15.245 -24.182 1.00 0.22 O ATOM 402 CB ALA A 23 -3.119 13.589 -21.830 1.00 23.24 C ATOM 0 H ALA A 23 -2.497 15.041 -19.942 1.00 2.34 H new ATOM 0 HA ALA A 23 -1.033 14.018 -22.039 1.00 61.52 H new ATOM 0 HB1 ALA A 23 -3.180 13.020 -22.758 1.00 23.24 H new ATOM 0 HB2 ALA A 23 -2.956 12.907 -20.996 1.00 23.24 H new ATOM 0 HB3 ALA A 23 -4.050 14.134 -21.677 1.00 23.24 H new ATOM 408 N MET A 24 -2.926 16.540 -22.957 1.00 30.34 N ATOM 409 CA MET A 24 -3.170 17.491 -24.035 1.00 22.21 C ATOM 410 C MET A 24 -1.975 18.422 -24.219 1.00 75.41 C ATOM 411 O MET A 24 -1.571 18.713 -25.345 1.00 44.23 O ATOM 412 CB MET A 24 -4.430 18.310 -23.746 1.00 64.54 C ATOM 413 CG MET A 24 -4.636 19.467 -24.710 1.00 73.33 C ATOM 414 SD MET A 24 -4.262 21.066 -23.966 1.00 71.21 S ATOM 415 CE MET A 24 -5.837 21.466 -23.213 1.00 74.15 C ATOM 0 H MET A 24 -3.412 16.755 -22.086 1.00 30.34 H new ATOM 0 HA MET A 24 -3.315 16.928 -24.957 1.00 22.21 H new ATOM 0 HB2 MET A 24 -5.299 17.653 -23.789 1.00 64.54 H new ATOM 0 HB3 MET A 24 -4.375 18.700 -22.730 1.00 64.54 H new ATOM 0 HG2 MET A 24 -4.004 19.322 -25.586 1.00 73.33 H new ATOM 0 HG3 MET A 24 -5.669 19.465 -25.058 1.00 73.33 H new ATOM 0 HE1 MET A 24 -5.766 22.431 -22.711 1.00 74.15 H new ATOM 0 HE2 MET A 24 -6.607 21.513 -23.983 1.00 74.15 H new ATOM 0 HE3 MET A 24 -6.098 20.697 -22.486 1.00 74.15 H new ATOM 425 N LEU A 25 -1.416 18.885 -23.107 1.00 43.43 N ATOM 426 CA LEU A 25 -0.267 19.784 -23.146 1.00 51.03 C ATOM 427 C LEU A 25 0.851 19.201 -24.005 1.00 1.53 C ATOM 428 O LEU A 25 1.506 19.920 -24.760 1.00 2.34 O ATOM 429 CB LEU A 25 0.247 20.049 -21.730 1.00 73.40 C ATOM 430 CG LEU A 25 1.623 20.708 -21.627 1.00 75.04 C ATOM 431 CD1 LEU A 25 1.597 22.095 -22.250 1.00 2.44 C ATOM 432 CD2 LEU A 25 2.072 20.781 -20.175 1.00 61.34 C ATOM 0 H LEU A 25 -1.739 18.653 -22.168 1.00 43.43 H new ATOM 0 HA LEU A 25 -0.588 20.726 -23.591 1.00 51.03 H new ATOM 0 HB2 LEU A 25 -0.476 20.682 -21.215 1.00 73.40 H new ATOM 0 HB3 LEU A 25 0.280 19.101 -21.194 1.00 73.40 H new ATOM 0 HG LEU A 25 2.340 20.098 -22.177 1.00 75.04 H new ATOM 0 HD11 LEU A 25 2.584 22.549 -22.168 1.00 2.44 H new ATOM 0 HD12 LEU A 25 1.320 22.017 -23.301 1.00 2.44 H new ATOM 0 HD13 LEU A 25 0.868 22.715 -21.728 1.00 2.44 H new ATOM 0 HD21 LEU A 25 3.053 21.253 -20.121 1.00 61.34 H new ATOM 0 HD22 LEU A 25 1.355 21.368 -19.601 1.00 61.34 H new ATOM 0 HD23 LEU A 25 2.130 19.774 -19.761 1.00 61.34 H new ATOM 444 N ARG A 26 1.062 17.895 -23.885 1.00 63.21 N ATOM 445 CA ARG A 26 2.100 17.215 -24.651 1.00 5.52 C ATOM 446 C ARG A 26 1.502 16.112 -25.518 1.00 40.03 C ATOM 447 O ARG A 26 1.914 14.955 -25.438 1.00 53.10 O ATOM 448 CB ARG A 26 3.154 16.626 -23.711 1.00 74.51 C ATOM 449 CG ARG A 26 4.157 17.648 -23.203 1.00 22.53 C ATOM 450 CD ARG A 26 4.828 17.179 -21.921 1.00 3.41 C ATOM 451 NE ARG A 26 6.188 16.703 -22.158 1.00 23.33 N ATOM 452 CZ ARG A 26 6.971 16.211 -21.204 1.00 30.50 C ATOM 453 NH1 ARG A 26 6.531 16.130 -19.956 1.00 15.30 N ATOM 454 NH2 ARG A 26 8.197 15.797 -21.498 1.00 20.21 N ATOM 0 H ARG A 26 0.528 17.286 -23.265 1.00 63.21 H new ATOM 0 HA ARG A 26 2.574 17.948 -25.303 1.00 5.52 H new ATOM 0 HB2 ARG A 26 2.653 16.167 -22.859 1.00 74.51 H new ATOM 0 HB3 ARG A 26 3.689 15.832 -24.231 1.00 74.51 H new ATOM 0 HG2 ARG A 26 4.914 17.828 -23.967 1.00 22.53 H new ATOM 0 HG3 ARG A 26 3.652 18.598 -23.025 1.00 22.53 H new ATOM 0 HD2 ARG A 26 4.851 17.999 -21.203 1.00 3.41 H new ATOM 0 HD3 ARG A 26 4.237 16.380 -21.474 1.00 3.41 H new ATOM 0 HE ARG A 26 6.557 16.751 -23.108 1.00 23.33 H new ATOM 0 HH11 ARG A 26 5.589 16.446 -19.726 1.00 15.30 H new ATOM 0 HH12 ARG A 26 7.135 15.752 -19.226 1.00 15.30 H new ATOM 0 HH21 ARG A 26 8.539 15.856 -22.457 1.00 20.21 H new ATOM 0 HH22 ARG A 26 8.797 15.419 -20.765 1.00 20.21 H new ATOM 468 N GLN A 27 0.529 16.479 -26.346 1.00 13.13 N ATOM 469 CA GLN A 27 -0.127 15.520 -27.227 1.00 23.33 C ATOM 470 C GLN A 27 0.505 15.535 -28.615 1.00 0.43 C ATOM 471 O GLN A 27 -0.147 15.215 -29.609 1.00 14.02 O ATOM 472 CB GLN A 27 -1.621 15.829 -27.330 1.00 73.40 C ATOM 473 CG GLN A 27 -1.925 17.123 -28.066 1.00 54.40 C ATOM 474 CD GLN A 27 -3.410 17.424 -28.130 1.00 30.51 C ATOM 475 OE1 GLN A 27 -4.232 16.657 -27.627 1.00 12.21 O ATOM 476 NE2 GLN A 27 -3.762 18.544 -28.751 1.00 23.55 N ATOM 0 H GLN A 27 0.178 17.433 -26.425 1.00 13.13 H new ATOM 0 HA GLN A 27 0.002 14.525 -26.800 1.00 23.33 H new ATOM 0 HB2 GLN A 27 -2.120 15.005 -27.840 1.00 73.40 H new ATOM 0 HB3 GLN A 27 -2.042 15.884 -26.326 1.00 73.40 H new ATOM 0 HG2 GLN A 27 -1.412 17.947 -27.570 1.00 54.40 H new ATOM 0 HG3 GLN A 27 -1.527 17.063 -29.079 1.00 54.40 H new ATOM 0 HE21 GLN A 27 -3.047 19.150 -29.153 1.00 23.55 H new ATOM 0 HE22 GLN A 27 -4.747 18.798 -28.826 1.00 23.55 H new ATOM 485 N HIS A 28 1.779 15.911 -28.676 1.00 32.44 N ATOM 486 CA HIS A 28 2.499 15.968 -29.943 1.00 22.13 C ATOM 487 C HIS A 28 2.364 14.653 -30.704 1.00 71.15 C ATOM 488 O HIS A 28 1.977 13.632 -30.136 1.00 42.31 O ATOM 489 CB HIS A 28 3.976 16.281 -29.700 1.00 60.32 C ATOM 490 CG HIS A 28 4.692 16.772 -30.920 1.00 43.13 C ATOM 491 ND1 HIS A 28 5.707 16.067 -31.533 1.00 33.24 N ATOM 492 CD2 HIS A 28 4.535 17.906 -31.643 1.00 74.52 C ATOM 493 CE1 HIS A 28 6.143 16.746 -32.578 1.00 62.13 C ATOM 494 NE2 HIS A 28 5.448 17.865 -32.668 1.00 0.42 N ATOM 0 H HIS A 28 2.333 16.180 -27.863 1.00 32.44 H new ATOM 0 HA HIS A 28 2.061 16.763 -30.547 1.00 22.13 H new ATOM 0 HB2 HIS A 28 4.055 17.033 -28.915 1.00 60.32 H new ATOM 0 HB3 HIS A 28 4.474 15.383 -29.333 1.00 60.32 H new ATOM 0 HD2 HIS A 28 3.824 18.696 -31.450 1.00 74.52 H new ATOM 0 HE1 HIS A 28 6.934 16.438 -33.246 1.00 62.13 H new ATOM 0 HE2 HIS A 28 5.569 18.582 -33.383 1.00 0.42 H new ATOM 502 N ALA A 29 2.684 14.686 -31.994 1.00 23.01 N ATOM 503 CA ALA A 29 2.600 13.497 -32.833 1.00 33.03 C ATOM 504 C ALA A 29 3.395 13.677 -34.122 1.00 35.34 C ATOM 505 O ALA A 29 3.286 14.704 -34.791 1.00 44.23 O ATOM 506 CB ALA A 29 1.146 13.175 -33.147 1.00 42.32 C ATOM 0 H ALA A 29 3.004 15.524 -32.480 1.00 23.01 H new ATOM 0 HA ALA A 29 3.035 12.662 -32.283 1.00 33.03 H new ATOM 0 HB1 ALA A 29 1.098 12.285 -33.774 1.00 42.32 H new ATOM 0 HB2 ALA A 29 0.605 12.994 -32.218 1.00 42.32 H new ATOM 0 HB3 ALA A 29 0.693 14.015 -33.674 1.00 42.32 H new ATOM 512 N PHE A 30 4.194 12.672 -34.464 1.00 33.45 N ATOM 513 CA PHE A 30 5.009 12.720 -35.672 1.00 35.31 C ATOM 514 C PHE A 30 4.147 13.008 -36.898 1.00 11.52 C ATOM 515 O PHE A 30 4.032 12.177 -37.797 1.00 63.04 O ATOM 516 CB PHE A 30 5.757 11.399 -35.861 1.00 24.24 C ATOM 517 CG PHE A 30 6.790 11.446 -36.950 1.00 24.31 C ATOM 518 CD1 PHE A 30 7.946 12.194 -36.795 1.00 62.11 C ATOM 519 CD2 PHE A 30 6.605 10.742 -38.129 1.00 64.20 C ATOM 520 CE1 PHE A 30 8.899 12.239 -37.795 1.00 61.14 C ATOM 521 CE2 PHE A 30 7.555 10.783 -39.132 1.00 72.35 C ATOM 522 CZ PHE A 30 8.702 11.533 -38.966 1.00 44.00 C ATOM 0 H PHE A 30 4.295 11.814 -33.921 1.00 33.45 H new ATOM 0 HA PHE A 30 5.733 13.527 -35.560 1.00 35.31 H new ATOM 0 HB2 PHE A 30 6.241 11.128 -34.923 1.00 24.24 H new ATOM 0 HB3 PHE A 30 5.037 10.612 -36.087 1.00 24.24 H new ATOM 0 HD1 PHE A 30 8.104 12.749 -35.882 1.00 62.11 H new ATOM 0 HD2 PHE A 30 5.709 10.155 -38.266 1.00 64.20 H new ATOM 0 HE1 PHE A 30 9.796 12.825 -37.661 1.00 61.14 H new ATOM 0 HE2 PHE A 30 7.400 10.228 -40.046 1.00 72.35 H new ATOM 0 HZ PHE A 30 9.444 11.568 -39.750 1.00 44.00 H new TER 532 PHE A 30