USER MOD reduce.3.24.130724 H: found=0, std=0, add=282, rem=0, adj=2 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 -84:sc= 0.165 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.00313) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 GLN : amide:sc= -1.25 X(o=-1.2,f=-1.6) 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=-8.29e-05 X(o=-8.3e-05,f=-0.068) USER MOD Single : A 28 HIS : no HD1:sc= -0.332 X(o=-0.33,f=-0.33) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -11.128 3.495 -1.292 1.00 13.52 N ATOM 2 CA GLY A 1 -10.891 3.325 -2.713 1.00 72.42 C ATOM 3 C GLY A 1 -9.991 4.402 -3.285 1.00 14.33 C ATOM 4 O GLY A 1 -8.807 4.167 -3.526 1.00 50.44 O ATOM 0 H1 GLY A 1 -11.749 2.734 -0.950 1.00 13.52 H new ATOM 0 H2 GLY A 1 -10.222 3.459 -0.782 1.00 13.52 H new ATOM 0 H3 GLY A 1 -11.583 4.415 -1.124 1.00 13.52 H new ATOM 0 HA2 GLY A 1 -10.440 2.348 -2.888 1.00 72.42 H new ATOM 0 HA3 GLY A 1 -11.845 3.335 -3.241 1.00 72.42 H new ATOM 8 N ILE A 2 -10.554 5.586 -3.503 1.00 2.23 N ATOM 9 CA ILE A 2 -9.794 6.703 -4.050 1.00 0.21 C ATOM 10 C ILE A 2 -9.094 7.486 -2.944 1.00 61.03 C ATOM 11 O ILE A 2 -9.483 7.416 -1.778 1.00 52.45 O ATOM 12 CB ILE A 2 -10.697 7.661 -4.849 1.00 15.14 C ATOM 13 CG1 ILE A 2 -11.682 6.868 -5.711 1.00 45.55 C ATOM 14 CG2 ILE A 2 -9.855 8.588 -5.712 1.00 64.31 C ATOM 15 CD1 ILE A 2 -13.076 6.801 -5.130 1.00 33.30 C ATOM 0 H ILE A 2 -11.533 5.796 -3.309 1.00 2.23 H new ATOM 0 HA ILE A 2 -9.047 6.278 -4.720 1.00 0.21 H new ATOM 0 HB ILE A 2 -11.267 8.270 -4.147 1.00 15.14 H new ATOM 0 HG12 ILE A 2 -11.731 7.321 -6.701 1.00 45.55 H new ATOM 0 HG13 ILE A 2 -11.303 5.855 -5.842 1.00 45.55 H new ATOM 0 HG21 ILE A 2 -10.508 9.259 -6.270 1.00 64.31 H new ATOM 0 HG22 ILE A 2 -9.191 9.174 -5.076 1.00 64.31 H new ATOM 0 HG23 ILE A 2 -9.261 7.997 -6.409 1.00 64.31 H new ATOM 0 HD11 ILE A 2 -13.720 6.224 -5.794 1.00 33.30 H new ATOM 0 HD12 ILE A 2 -13.040 6.321 -4.152 1.00 33.30 H new ATOM 0 HD13 ILE A 2 -13.475 7.810 -5.024 1.00 33.30 H new ATOM 27 N ARG A 3 -8.060 8.232 -3.319 1.00 2.12 N ATOM 28 CA ARG A 3 -7.305 9.029 -2.359 1.00 54.10 C ATOM 29 C ARG A 3 -7.432 10.518 -2.670 1.00 30.42 C ATOM 30 O ARG A 3 -6.744 11.040 -3.547 1.00 53.43 O ATOM 31 CB ARG A 3 -5.832 8.619 -2.370 1.00 23.45 C ATOM 32 CG ARG A 3 -5.532 7.403 -1.507 1.00 42.42 C ATOM 33 CD ARG A 3 -4.809 6.324 -2.298 1.00 0.02 C ATOM 34 NE ARG A 3 -4.850 5.030 -1.622 1.00 11.22 N ATOM 35 CZ ARG A 3 -4.491 3.888 -2.198 1.00 15.21 C ATOM 36 NH1 ARG A 3 -4.067 3.880 -3.454 1.00 0.21 N ATOM 37 NH2 ARG A 3 -4.557 2.751 -1.517 1.00 43.11 N ATOM 0 H ARG A 3 -7.726 8.301 -4.280 1.00 2.12 H new ATOM 0 HA ARG A 3 -7.719 8.846 -1.367 1.00 54.10 H new ATOM 0 HB2 ARG A 3 -5.529 8.410 -3.396 1.00 23.45 H new ATOM 0 HB3 ARG A 3 -5.227 9.458 -2.024 1.00 23.45 H new ATOM 0 HG2 ARG A 3 -4.922 7.702 -0.655 1.00 42.42 H new ATOM 0 HG3 ARG A 3 -6.463 7.001 -1.107 1.00 42.42 H new ATOM 0 HD2 ARG A 3 -5.263 6.232 -3.285 1.00 0.02 H new ATOM 0 HD3 ARG A 3 -3.771 6.620 -2.451 1.00 0.02 H new ATOM 0 HE ARG A 3 -5.172 5.002 -0.655 1.00 11.22 H new ATOM 0 HH11 ARG A 3 -4.016 4.752 -3.981 1.00 0.21 H new ATOM 0 HH12 ARG A 3 -3.792 3.002 -3.894 1.00 0.21 H new ATOM 0 HH21 ARG A 3 -4.884 2.754 -0.551 1.00 43.11 H new ATOM 0 HH22 ARG A 3 -4.281 1.875 -1.960 1.00 43.11 H new ATOM 51 N CYS A 4 -8.316 11.195 -1.945 1.00 30.12 N ATOM 52 CA CYS A 4 -8.535 12.623 -2.143 1.00 24.33 C ATOM 53 C CYS A 4 -7.938 13.429 -0.992 1.00 72.23 C ATOM 54 O CYS A 4 -7.681 12.910 0.094 1.00 15.34 O ATOM 55 CB CYS A 4 -10.031 12.919 -2.266 1.00 24.34 C ATOM 56 SG CYS A 4 -10.630 13.017 -3.983 1.00 13.31 S ATOM 0 H CYS A 4 -8.893 10.777 -1.215 1.00 30.12 H new ATOM 0 HA CYS A 4 -8.037 12.917 -3.067 1.00 24.33 H new ATOM 0 HB2 CYS A 4 -10.588 12.143 -1.742 1.00 24.34 H new ATOM 0 HB3 CYS A 4 -10.247 13.862 -1.763 1.00 24.34 H new ATOM 61 N PRO A 5 -7.712 14.728 -1.235 1.00 54.44 N ATOM 62 CA PRO A 5 -7.145 15.634 -0.232 1.00 42.34 C ATOM 63 C PRO A 5 -8.115 15.916 0.910 1.00 71.22 C ATOM 64 O PRO A 5 -8.746 16.972 0.956 1.00 35.31 O ATOM 65 CB PRO A 5 -6.868 16.914 -1.026 1.00 63.51 C ATOM 66 CG PRO A 5 -7.827 16.868 -2.165 1.00 14.23 C ATOM 67 CD PRO A 5 -7.994 15.414 -2.508 1.00 33.31 C ATOM 0 HA PRO A 5 -6.261 15.211 0.245 1.00 42.34 H new ATOM 0 HB2 PRO A 5 -7.024 17.802 -0.413 1.00 63.51 H new ATOM 0 HB3 PRO A 5 -5.837 16.946 -1.378 1.00 63.51 H new ATOM 0 HG2 PRO A 5 -8.782 17.316 -1.889 1.00 14.23 H new ATOM 0 HG3 PRO A 5 -7.446 17.429 -3.018 1.00 14.23 H new ATOM 0 HD2 PRO A 5 -9.001 15.199 -2.866 1.00 33.31 H new ATOM 0 HD3 PRO A 5 -7.304 15.104 -3.293 1.00 33.31 H new ATOM 75 N LYS A 6 -8.229 14.965 1.831 1.00 73.12 N ATOM 76 CA LYS A 6 -9.121 15.110 2.975 1.00 54.41 C ATOM 77 C LYS A 6 -10.528 15.490 2.523 1.00 0.12 C ATOM 78 O LYS A 6 -11.007 16.588 2.809 1.00 64.34 O ATOM 79 CB LYS A 6 -8.580 16.169 3.938 1.00 13.32 C ATOM 80 CG LYS A 6 -7.450 15.668 4.820 1.00 1.14 C ATOM 81 CD LYS A 6 -7.601 16.156 6.251 1.00 33.15 C ATOM 82 CE LYS A 6 -6.641 15.440 7.189 1.00 72.31 C ATOM 83 NZ LYS A 6 -7.290 15.083 8.481 1.00 60.01 N ATOM 0 H LYS A 6 -7.714 14.085 1.807 1.00 73.12 H new ATOM 0 HA LYS A 6 -9.170 14.151 3.490 1.00 54.41 H new ATOM 0 HB2 LYS A 6 -8.228 17.025 3.363 1.00 13.32 H new ATOM 0 HB3 LYS A 6 -9.394 16.523 4.571 1.00 13.32 H new ATOM 0 HG2 LYS A 6 -7.432 14.578 4.806 1.00 1.14 H new ATOM 0 HG3 LYS A 6 -6.495 16.007 4.418 1.00 1.14 H new ATOM 0 HD2 LYS A 6 -7.418 17.230 6.291 1.00 33.15 H new ATOM 0 HD3 LYS A 6 -8.626 15.995 6.585 1.00 33.15 H new ATOM 0 HE2 LYS A 6 -6.269 14.536 6.707 1.00 72.31 H new ATOM 0 HE3 LYS A 6 -5.777 16.077 7.380 1.00 72.31 H new ATOM 0 HZ1 LYS A 6 -6.603 14.597 9.092 1.00 60.01 H new ATOM 0 HZ2 LYS A 6 -7.622 15.948 8.953 1.00 60.01 H new ATOM 0 HZ3 LYS A 6 -8.099 14.454 8.301 1.00 60.01 H new ATOM 97 N SER A 7 -11.186 14.575 1.818 1.00 4.03 N ATOM 98 CA SER A 7 -12.537 14.815 1.326 1.00 42.35 C ATOM 99 C SER A 7 -13.051 13.612 0.541 1.00 42.22 C ATOM 100 O SER A 7 -12.487 13.242 -0.489 1.00 2.12 O ATOM 101 CB SER A 7 -12.566 16.064 0.443 1.00 43.53 C ATOM 102 OG SER A 7 -11.417 16.131 -0.384 1.00 41.23 O ATOM 0 H SER A 7 -10.805 13.661 1.575 1.00 4.03 H new ATOM 0 HA SER A 7 -13.188 14.971 2.186 1.00 42.35 H new ATOM 0 HB2 SER A 7 -13.463 16.055 -0.176 1.00 43.53 H new ATOM 0 HB3 SER A 7 -12.620 16.955 1.069 1.00 43.53 H new ATOM 0 HG SER A 7 -10.679 16.542 0.113 1.00 41.23 H new ATOM 108 N TRP A 8 -14.124 13.007 1.035 1.00 33.43 N ATOM 109 CA TRP A 8 -14.715 11.845 0.381 1.00 35.31 C ATOM 110 C TRP A 8 -15.645 12.271 -0.750 1.00 22.01 C ATOM 111 O TRP A 8 -16.854 12.045 -0.692 1.00 63.25 O ATOM 112 CB TRP A 8 -15.483 10.998 1.397 1.00 34.50 C ATOM 113 CG TRP A 8 -14.601 10.099 2.209 1.00 62.41 C ATOM 114 CD1 TRP A 8 -13.290 10.308 2.529 1.00 43.23 C ATOM 115 CD2 TRP A 8 -14.965 8.847 2.802 1.00 54.51 C ATOM 116 NE1 TRP A 8 -12.817 9.263 3.285 1.00 73.43 N ATOM 117 CE2 TRP A 8 -13.826 8.354 3.467 1.00 21.01 C ATOM 118 CE3 TRP A 8 -16.144 8.097 2.838 1.00 43.14 C ATOM 119 CZ2 TRP A 8 -13.833 7.145 4.157 1.00 23.22 C ATOM 120 CZ3 TRP A 8 -16.149 6.897 3.523 1.00 43.03 C ATOM 121 CH2 TRP A 8 -15.000 6.431 4.176 1.00 61.34 C ATOM 0 H TRP A 8 -14.603 13.301 1.886 1.00 33.43 H new ATOM 0 HA TRP A 8 -13.907 11.248 -0.043 1.00 35.31 H new ATOM 0 HB2 TRP A 8 -16.033 11.658 2.068 1.00 34.50 H new ATOM 0 HB3 TRP A 8 -16.221 10.392 0.871 1.00 34.50 H new ATOM 0 HD1 TRP A 8 -12.710 11.169 2.231 1.00 43.23 H new ATOM 0 HE1 TRP A 8 -11.869 9.178 3.651 1.00 73.43 H new ATOM 0 HE3 TRP A 8 -17.035 8.449 2.339 1.00 43.14 H new ATOM 0 HZ2 TRP A 8 -12.948 6.783 4.660 1.00 23.22 H new ATOM 0 HZ3 TRP A 8 -17.054 6.308 3.556 1.00 43.03 H new ATOM 0 HH2 TRP A 8 -15.036 5.490 4.705 1.00 61.34 H new ATOM 132 N LYS A 9 -15.074 12.889 -1.778 1.00 63.12 N ATOM 133 CA LYS A 9 -15.850 13.346 -2.924 1.00 75.13 C ATOM 134 C LYS A 9 -15.249 12.832 -4.229 1.00 13.33 C ATOM 135 O LYS A 9 -15.784 11.914 -4.852 1.00 1.53 O ATOM 136 CB LYS A 9 -15.914 14.875 -2.947 1.00 22.23 C ATOM 137 CG LYS A 9 -16.927 15.456 -1.975 1.00 63.14 C ATOM 138 CD LYS A 9 -16.313 15.693 -0.606 1.00 13.14 C ATOM 139 CE LYS A 9 -17.336 15.502 0.504 1.00 71.32 C ATOM 140 NZ LYS A 9 -18.248 16.673 0.626 1.00 63.21 N ATOM 0 H LYS A 9 -14.075 13.085 -1.841 1.00 63.12 H new ATOM 0 HA LYS A 9 -16.860 12.948 -2.828 1.00 75.13 H new ATOM 0 HB2 LYS A 9 -14.927 15.275 -2.713 1.00 22.23 H new ATOM 0 HB3 LYS A 9 -16.161 15.205 -3.956 1.00 22.23 H new ATOM 0 HG2 LYS A 9 -17.313 16.396 -2.369 1.00 63.14 H new ATOM 0 HG3 LYS A 9 -17.775 14.777 -1.882 1.00 63.14 H new ATOM 0 HD2 LYS A 9 -15.479 15.007 -0.456 1.00 13.14 H new ATOM 0 HD3 LYS A 9 -15.907 16.703 -0.558 1.00 13.14 H new ATOM 0 HE2 LYS A 9 -17.922 14.604 0.307 1.00 71.32 H new ATOM 0 HE3 LYS A 9 -16.819 15.344 1.451 1.00 71.32 H new ATOM 0 HZ1 LYS A 9 -18.930 16.504 1.393 1.00 63.21 H new ATOM 0 HZ2 LYS A 9 -17.692 17.526 0.839 1.00 63.21 H new ATOM 0 HZ3 LYS A 9 -18.760 16.809 -0.269 1.00 63.21 H new ATOM 154 N CYS A 10 -14.134 13.429 -4.636 1.00 71.02 N ATOM 155 CA CYS A 10 -13.459 13.032 -5.866 1.00 30.32 C ATOM 156 C CYS A 10 -14.433 13.018 -7.041 1.00 5.41 C ATOM 157 O CYS A 10 -14.649 11.983 -7.671 1.00 43.12 O ATOM 158 CB CYS A 10 -12.824 11.650 -5.700 1.00 22.21 C ATOM 159 SG CYS A 10 -11.861 11.453 -4.166 1.00 12.21 S ATOM 0 H CYS A 10 -13.679 14.190 -4.132 1.00 71.02 H new ATOM 0 HA CYS A 10 -12.677 13.762 -6.074 1.00 30.32 H new ATOM 0 HB2 CYS A 10 -13.611 10.896 -5.722 1.00 22.21 H new ATOM 0 HB3 CYS A 10 -12.173 11.456 -6.552 1.00 22.21 H new ATOM 164 N LYS A 11 -15.017 14.176 -7.330 1.00 75.24 N ATOM 165 CA LYS A 11 -15.967 14.300 -8.430 1.00 61.20 C ATOM 166 C LYS A 11 -15.383 13.733 -9.720 1.00 24.21 C ATOM 167 O LYS A 11 -14.215 13.959 -10.035 1.00 41.45 O ATOM 168 CB LYS A 11 -16.353 15.766 -8.634 1.00 54.42 C ATOM 169 CG LYS A 11 -17.837 16.035 -8.453 1.00 53.21 C ATOM 170 CD LYS A 11 -18.570 16.039 -9.784 1.00 41.14 C ATOM 171 CE LYS A 11 -19.625 14.945 -9.843 1.00 40.22 C ATOM 172 NZ LYS A 11 -20.766 15.225 -8.928 1.00 41.21 N ATOM 0 H LYS A 11 -14.849 15.042 -6.818 1.00 75.24 H new ATOM 0 HA LYS A 11 -16.859 13.728 -8.173 1.00 61.20 H new ATOM 0 HB2 LYS A 11 -15.792 16.382 -7.931 1.00 54.42 H new ATOM 0 HB3 LYS A 11 -16.056 16.075 -9.636 1.00 54.42 H new ATOM 0 HG2 LYS A 11 -18.268 15.275 -7.801 1.00 53.21 H new ATOM 0 HG3 LYS A 11 -17.976 16.996 -7.957 1.00 53.21 H new ATOM 0 HD2 LYS A 11 -19.042 17.009 -9.938 1.00 41.14 H new ATOM 0 HD3 LYS A 11 -17.855 15.900 -10.595 1.00 41.14 H new ATOM 0 HE2 LYS A 11 -19.993 14.850 -10.864 1.00 40.22 H new ATOM 0 HE3 LYS A 11 -19.173 13.989 -9.578 1.00 40.22 H new ATOM 0 HZ1 LYS A 11 -21.494 14.492 -9.047 1.00 41.21 H new ATOM 0 HZ2 LYS A 11 -20.430 15.223 -7.944 1.00 41.21 H new ATOM 0 HZ3 LYS A 11 -21.171 16.156 -9.153 1.00 41.21 H new ATOM 186 N ALA A 12 -16.203 12.996 -10.462 1.00 2.01 N ATOM 187 CA ALA A 12 -15.768 12.400 -11.719 1.00 42.00 C ATOM 188 C ALA A 12 -15.128 13.443 -12.629 1.00 4.24 C ATOM 189 O ALA A 12 -14.127 13.172 -13.293 1.00 1.13 O ATOM 190 CB ALA A 12 -16.942 11.734 -12.421 1.00 63.23 C ATOM 0 H ALA A 12 -17.172 12.797 -10.214 1.00 2.01 H new ATOM 0 HA ALA A 12 -15.017 11.643 -11.493 1.00 42.00 H new ATOM 0 HB1 ALA A 12 -16.603 11.293 -13.358 1.00 63.23 H new ATOM 0 HB2 ALA A 12 -17.354 10.954 -11.781 1.00 63.23 H new ATOM 0 HB3 ALA A 12 -17.712 12.478 -12.627 1.00 63.23 H new ATOM 196 N PHE A 13 -15.711 14.637 -12.655 1.00 32.22 N ATOM 197 CA PHE A 13 -15.198 15.721 -13.485 1.00 33.52 C ATOM 198 C PHE A 13 -13.765 16.072 -13.096 1.00 71.42 C ATOM 199 O PHE A 13 -12.831 15.868 -13.872 1.00 72.33 O ATOM 200 CB PHE A 13 -16.091 16.957 -13.356 1.00 21.53 C ATOM 201 CG PHE A 13 -15.894 17.956 -14.459 1.00 40.13 C ATOM 202 CD1 PHE A 13 -16.594 17.840 -15.650 1.00 4.43 C ATOM 203 CD2 PHE A 13 -15.010 19.012 -14.306 1.00 63.22 C ATOM 204 CE1 PHE A 13 -16.413 18.758 -16.667 1.00 15.40 C ATOM 205 CE2 PHE A 13 -14.826 19.933 -15.320 1.00 2.21 C ATOM 206 CZ PHE A 13 -15.529 19.807 -16.501 1.00 75.25 C ATOM 0 H PHE A 13 -16.539 14.878 -12.111 1.00 32.22 H new ATOM 0 HA PHE A 13 -15.202 15.385 -14.522 1.00 33.52 H new ATOM 0 HB2 PHE A 13 -17.134 16.642 -13.344 1.00 21.53 H new ATOM 0 HB3 PHE A 13 -15.893 17.440 -12.399 1.00 21.53 H new ATOM 0 HD1 PHE A 13 -17.288 17.024 -15.784 1.00 4.43 H new ATOM 0 HD2 PHE A 13 -14.458 19.117 -13.383 1.00 63.22 H new ATOM 0 HE1 PHE A 13 -16.962 18.656 -17.591 1.00 15.40 H new ATOM 0 HE2 PHE A 13 -14.133 20.751 -15.188 1.00 2.21 H new ATOM 0 HZ PHE A 13 -15.388 20.527 -17.294 1.00 75.25 H new ATOM 216 N LYS A 14 -13.599 16.601 -11.889 1.00 44.42 N ATOM 217 CA LYS A 14 -12.280 16.981 -11.395 1.00 15.12 C ATOM 218 C LYS A 14 -11.309 15.808 -11.479 1.00 32.02 C ATOM 219 O LYS A 14 -10.131 15.988 -11.784 1.00 63.22 O ATOM 220 CB LYS A 14 -12.378 17.474 -9.949 1.00 63.03 C ATOM 221 CG LYS A 14 -11.204 18.338 -9.521 1.00 72.00 C ATOM 222 CD LYS A 14 -11.129 18.467 -8.009 1.00 20.51 C ATOM 223 CE LYS A 14 -9.892 19.238 -7.576 1.00 1.40 C ATOM 224 NZ LYS A 14 -10.237 20.586 -7.044 1.00 21.32 N ATOM 0 H LYS A 14 -14.361 16.777 -11.234 1.00 44.42 H new ATOM 0 HA LYS A 14 -11.902 17.788 -12.023 1.00 15.12 H new ATOM 0 HB2 LYS A 14 -13.300 18.043 -9.830 1.00 63.03 H new ATOM 0 HB3 LYS A 14 -12.446 16.613 -9.284 1.00 63.03 H new ATOM 0 HG2 LYS A 14 -10.277 17.905 -9.897 1.00 72.00 H new ATOM 0 HG3 LYS A 14 -11.298 19.328 -9.967 1.00 72.00 H new ATOM 0 HD2 LYS A 14 -12.022 18.973 -7.641 1.00 20.51 H new ATOM 0 HD3 LYS A 14 -11.117 17.475 -7.558 1.00 20.51 H new ATOM 0 HE2 LYS A 14 -9.360 18.671 -6.812 1.00 1.40 H new ATOM 0 HE3 LYS A 14 -9.215 19.344 -8.424 1.00 1.40 H new ATOM 0 HZ1 LYS A 14 -9.367 21.080 -6.760 1.00 21.32 H new ATOM 0 HZ2 LYS A 14 -10.723 21.136 -7.781 1.00 21.32 H new ATOM 0 HZ3 LYS A 14 -10.863 20.484 -6.219 1.00 21.32 H new ATOM 238 N GLN A 15 -11.813 14.608 -11.207 1.00 45.22 N ATOM 239 CA GLN A 15 -10.988 13.406 -11.253 1.00 53.32 C ATOM 240 C GLN A 15 -10.357 13.231 -12.631 1.00 15.33 C ATOM 241 O GLN A 15 -9.168 12.935 -12.746 1.00 73.53 O ATOM 242 CB GLN A 15 -11.825 12.175 -10.902 1.00 70.22 C ATOM 243 CG GLN A 15 -12.039 11.990 -9.409 1.00 2.25 C ATOM 244 CD GLN A 15 -10.930 11.190 -8.755 1.00 4.03 C ATOM 245 OE1 GLN A 15 -10.214 11.693 -7.888 1.00 22.40 O ATOM 246 NE2 GLN A 15 -10.781 9.937 -9.167 1.00 72.43 N ATOM 0 H GLN A 15 -12.787 14.442 -10.953 1.00 45.22 H new ATOM 0 HA GLN A 15 -10.189 13.515 -10.519 1.00 53.32 H new ATOM 0 HB2 GLN A 15 -12.795 12.254 -11.393 1.00 70.22 H new ATOM 0 HB3 GLN A 15 -11.336 11.287 -11.303 1.00 70.22 H new ATOM 0 HG2 GLN A 15 -12.107 12.968 -8.932 1.00 2.25 H new ATOM 0 HG3 GLN A 15 -12.992 11.487 -9.242 1.00 2.25 H new ATOM 0 HE21 GLN A 15 -11.397 9.561 -9.888 1.00 72.43 H new ATOM 0 HE22 GLN A 15 -10.051 9.351 -8.763 1.00 72.43 H new ATOM 255 N ARG A 16 -11.162 13.417 -13.672 1.00 62.43 N ATOM 256 CA ARG A 16 -10.682 13.277 -15.042 1.00 53.51 C ATOM 257 C ARG A 16 -9.785 14.450 -15.426 1.00 10.52 C ATOM 258 O ARG A 16 -8.720 14.264 -16.015 1.00 12.50 O ATOM 259 CB ARG A 16 -11.862 13.186 -16.011 1.00 74.12 C ATOM 260 CG ARG A 16 -11.821 11.959 -16.907 1.00 61.13 C ATOM 261 CD ARG A 16 -13.211 11.382 -17.126 1.00 64.41 C ATOM 262 NE ARG A 16 -13.389 10.884 -18.488 1.00 4.33 N ATOM 263 CZ ARG A 16 -13.593 11.673 -19.537 1.00 75.40 C ATOM 264 NH1 ARG A 16 -13.645 12.988 -19.382 1.00 15.31 N ATOM 265 NH2 ARG A 16 -13.746 11.145 -20.745 1.00 13.01 N ATOM 0 H ARG A 16 -12.148 13.665 -13.593 1.00 62.43 H new ATOM 0 HA ARG A 16 -10.098 12.359 -15.104 1.00 53.51 H new ATOM 0 HB2 ARG A 16 -12.790 13.178 -15.440 1.00 74.12 H new ATOM 0 HB3 ARG A 16 -11.879 14.080 -16.634 1.00 74.12 H new ATOM 0 HG2 ARG A 16 -11.380 12.224 -17.868 1.00 61.13 H new ATOM 0 HG3 ARG A 16 -11.178 11.201 -16.459 1.00 61.13 H new ATOM 0 HD2 ARG A 16 -13.382 10.571 -16.418 1.00 64.41 H new ATOM 0 HD3 ARG A 16 -13.958 12.148 -16.920 1.00 64.41 H new ATOM 0 HE ARG A 16 -13.355 9.876 -18.642 1.00 4.33 H new ATOM 0 HH11 ARG A 16 -13.528 13.397 -18.455 1.00 15.31 H new ATOM 0 HH12 ARG A 16 -13.802 13.591 -20.190 1.00 15.31 H new ATOM 0 HH21 ARG A 16 -13.707 10.133 -20.868 1.00 13.01 H new ATOM 0 HH22 ARG A 16 -13.903 11.751 -21.550 1.00 13.01 H new ATOM 279 N VAL A 17 -10.223 15.659 -15.088 1.00 10.20 N ATOM 280 CA VAL A 17 -9.460 16.863 -15.396 1.00 62.33 C ATOM 281 C VAL A 17 -8.020 16.740 -14.910 1.00 71.12 C ATOM 282 O VAL A 17 -7.084 17.155 -15.595 1.00 73.13 O ATOM 283 CB VAL A 17 -10.100 18.111 -14.761 1.00 1.30 C ATOM 284 CG1 VAL A 17 -9.273 19.350 -15.068 1.00 41.41 C ATOM 285 CG2 VAL A 17 -11.531 18.282 -15.247 1.00 72.42 C ATOM 0 H VAL A 17 -11.102 15.831 -14.601 1.00 10.20 H new ATOM 0 HA VAL A 17 -9.466 16.973 -16.480 1.00 62.33 H new ATOM 0 HB VAL A 17 -10.121 17.976 -13.680 1.00 1.30 H new ATOM 0 HG11 VAL A 17 -9.741 20.222 -14.611 1.00 41.41 H new ATOM 0 HG12 VAL A 17 -8.268 19.225 -14.666 1.00 41.41 H new ATOM 0 HG13 VAL A 17 -9.217 19.492 -16.147 1.00 41.41 H new ATOM 0 HG21 VAL A 17 -11.968 19.169 -14.788 1.00 72.42 H new ATOM 0 HG22 VAL A 17 -11.536 18.395 -16.331 1.00 72.42 H new ATOM 0 HG23 VAL A 17 -12.116 17.405 -14.971 1.00 72.42 H new ATOM 295 N LEU A 18 -7.849 16.167 -13.724 1.00 0.21 N ATOM 296 CA LEU A 18 -6.522 15.989 -13.145 1.00 20.52 C ATOM 297 C LEU A 18 -5.586 15.297 -14.131 1.00 32.42 C ATOM 298 O LEU A 18 -4.427 15.684 -14.280 1.00 21.43 O ATOM 299 CB LEU A 18 -6.613 15.174 -11.853 1.00 50.02 C ATOM 300 CG LEU A 18 -5.404 15.257 -10.921 1.00 21.12 C ATOM 301 CD1 LEU A 18 -5.343 16.618 -10.245 1.00 52.02 C ATOM 302 CD2 LEU A 18 -5.454 14.146 -9.882 1.00 72.33 C ATOM 0 H LEU A 18 -8.612 15.818 -13.145 1.00 0.21 H new ATOM 0 HA LEU A 18 -6.116 16.975 -12.918 1.00 20.52 H new ATOM 0 HB2 LEU A 18 -7.495 15.501 -11.302 1.00 50.02 H new ATOM 0 HB3 LEU A 18 -6.772 14.128 -12.117 1.00 50.02 H new ATOM 0 HG LEU A 18 -4.501 15.129 -11.518 1.00 21.12 H new ATOM 0 HD11 LEU A 18 -4.476 16.658 -9.586 1.00 52.02 H new ATOM 0 HD12 LEU A 18 -5.259 17.397 -11.003 1.00 52.02 H new ATOM 0 HD13 LEU A 18 -6.250 16.775 -9.662 1.00 52.02 H new ATOM 0 HD21 LEU A 18 -4.586 14.221 -9.227 1.00 72.33 H new ATOM 0 HD22 LEU A 18 -6.364 14.242 -9.290 1.00 72.33 H new ATOM 0 HD23 LEU A 18 -5.448 13.178 -10.384 1.00 72.33 H new ATOM 314 N LYS A 19 -6.098 14.272 -14.804 1.00 63.24 N ATOM 315 CA LYS A 19 -5.310 13.527 -15.780 1.00 12.14 C ATOM 316 C LYS A 19 -5.329 14.221 -17.138 1.00 23.11 C ATOM 317 O LYS A 19 -4.343 14.191 -17.874 1.00 65.32 O ATOM 318 CB LYS A 19 -5.847 12.100 -15.916 1.00 43.44 C ATOM 319 CG LYS A 19 -4.885 11.038 -15.412 1.00 52.05 C ATOM 320 CD LYS A 19 -5.595 9.719 -15.158 1.00 13.04 C ATOM 321 CE LYS A 19 -5.013 8.996 -13.953 1.00 3.22 C ATOM 322 NZ LYS A 19 -5.623 9.463 -12.677 1.00 51.02 N ATOM 0 H LYS A 19 -7.055 13.938 -14.692 1.00 63.24 H new ATOM 0 HA LYS A 19 -4.280 13.489 -15.426 1.00 12.14 H new ATOM 0 HB2 LYS A 19 -6.785 12.020 -15.366 1.00 43.44 H new ATOM 0 HB3 LYS A 19 -6.074 11.905 -16.964 1.00 43.44 H new ATOM 0 HG2 LYS A 19 -4.090 10.890 -16.143 1.00 52.05 H new ATOM 0 HG3 LYS A 19 -4.412 11.381 -14.492 1.00 52.05 H new ATOM 0 HD2 LYS A 19 -6.657 9.902 -14.996 1.00 13.04 H new ATOM 0 HD3 LYS A 19 -5.512 9.084 -16.040 1.00 13.04 H new ATOM 0 HE2 LYS A 19 -5.174 7.923 -14.061 1.00 3.22 H new ATOM 0 HE3 LYS A 19 -3.935 9.155 -13.920 1.00 3.22 H new ATOM 0 HZ1 LYS A 19 -5.199 8.946 -11.880 1.00 51.02 H new ATOM 0 HZ2 LYS A 19 -5.448 10.482 -12.561 1.00 51.02 H new ATOM 0 HZ3 LYS A 19 -6.648 9.288 -12.698 1.00 51.02 H new ATOM 336 N ARG A 20 -6.456 14.846 -17.463 1.00 4.24 N ATOM 337 CA ARG A 20 -6.602 15.548 -18.732 1.00 65.32 C ATOM 338 C ARG A 20 -5.466 16.546 -18.935 1.00 42.42 C ATOM 339 O ARG A 20 -4.886 16.632 -20.019 1.00 12.03 O ATOM 340 CB ARG A 20 -7.948 16.272 -18.787 1.00 42.12 C ATOM 341 CG ARG A 20 -8.345 16.715 -20.186 1.00 64.21 C ATOM 342 CD ARG A 20 -9.796 17.164 -20.237 1.00 54.43 C ATOM 343 NE ARG A 20 -10.296 17.245 -21.607 1.00 74.21 N ATOM 344 CZ ARG A 20 -10.524 16.181 -22.370 1.00 13.41 C ATOM 345 NH1 ARG A 20 -10.299 14.963 -21.899 1.00 24.23 N ATOM 346 NH2 ARG A 20 -10.980 16.336 -23.607 1.00 24.23 N ATOM 0 H ARG A 20 -7.281 14.880 -16.865 1.00 4.24 H new ATOM 0 HA ARG A 20 -6.562 14.810 -19.533 1.00 65.32 H new ATOM 0 HB2 ARG A 20 -8.721 15.614 -18.390 1.00 42.12 H new ATOM 0 HB3 ARG A 20 -7.908 17.145 -18.136 1.00 42.12 H new ATOM 0 HG2 ARG A 20 -7.699 17.532 -20.507 1.00 64.21 H new ATOM 0 HG3 ARG A 20 -8.192 15.894 -20.886 1.00 64.21 H new ATOM 0 HD2 ARG A 20 -10.411 16.468 -19.667 1.00 54.43 H new ATOM 0 HD3 ARG A 20 -9.891 18.139 -19.758 1.00 54.43 H new ATOM 0 HE ARG A 20 -10.480 18.168 -21.999 1.00 74.21 H new ATOM 0 HH11 ARG A 20 -9.950 14.840 -20.948 1.00 24.23 H new ATOM 0 HH12 ARG A 20 -10.475 14.148 -22.487 1.00 24.23 H new ATOM 0 HH21 ARG A 20 -11.156 17.272 -23.972 1.00 24.23 H new ATOM 0 HH22 ARG A 20 -11.155 15.519 -24.192 1.00 24.23 H new ATOM 360 N LEU A 21 -5.153 17.300 -17.887 1.00 33.12 N ATOM 361 CA LEU A 21 -4.087 18.294 -17.949 1.00 71.44 C ATOM 362 C LEU A 21 -2.783 17.664 -18.428 1.00 21.51 C ATOM 363 O LEU A 21 -1.986 18.305 -19.114 1.00 72.13 O ATOM 364 CB LEU A 21 -3.882 18.938 -16.577 1.00 72.22 C ATOM 365 CG LEU A 21 -4.508 20.319 -16.384 1.00 53.41 C ATOM 366 CD1 LEU A 21 -3.833 21.342 -17.285 1.00 10.04 C ATOM 367 CD2 LEU A 21 -6.004 20.270 -16.658 1.00 74.13 C ATOM 0 H LEU A 21 -5.623 17.242 -16.983 1.00 33.12 H new ATOM 0 HA LEU A 21 -4.382 19.063 -18.663 1.00 71.44 H new ATOM 0 HB2 LEU A 21 -4.288 18.268 -15.819 1.00 72.22 H new ATOM 0 HB3 LEU A 21 -2.811 19.018 -16.392 1.00 72.22 H new ATOM 0 HG LEU A 21 -4.358 20.622 -15.348 1.00 53.41 H new ATOM 0 HD11 LEU A 21 -4.292 22.319 -17.134 1.00 10.04 H new ATOM 0 HD12 LEU A 21 -2.772 21.398 -17.041 1.00 10.04 H new ATOM 0 HD13 LEU A 21 -3.951 21.043 -18.327 1.00 10.04 H new ATOM 0 HD21 LEU A 21 -6.433 21.262 -16.516 1.00 74.13 H new ATOM 0 HD22 LEU A 21 -6.176 19.944 -17.684 1.00 74.13 H new ATOM 0 HD23 LEU A 21 -6.477 19.568 -15.971 1.00 74.13 H new ATOM 379 N LEU A 22 -2.572 16.404 -18.063 1.00 70.32 N ATOM 380 CA LEU A 22 -1.365 15.685 -18.457 1.00 52.01 C ATOM 381 C LEU A 22 -1.453 15.229 -19.910 1.00 23.10 C ATOM 382 O LEU A 22 -0.601 15.570 -20.730 1.00 72.03 O ATOM 383 CB LEU A 22 -1.146 14.478 -17.544 1.00 30.51 C ATOM 384 CG LEU A 22 -0.507 14.770 -16.186 1.00 44.21 C ATOM 385 CD1 LEU A 22 -1.072 13.845 -15.119 1.00 51.53 C ATOM 386 CD2 LEU A 22 1.007 14.631 -16.268 1.00 35.41 C ATOM 0 H LEU A 22 -3.221 15.859 -17.495 1.00 70.32 H new ATOM 0 HA LEU A 22 -0.518 16.365 -18.359 1.00 52.01 H new ATOM 0 HB2 LEU A 22 -2.109 13.997 -17.374 1.00 30.51 H new ATOM 0 HB3 LEU A 22 -0.519 13.758 -18.071 1.00 30.51 H new ATOM 0 HG LEU A 22 -0.743 15.797 -15.909 1.00 44.21 H new ATOM 0 HD11 LEU A 22 -0.605 14.068 -14.160 1.00 51.53 H new ATOM 0 HD12 LEU A 22 -2.149 13.994 -15.042 1.00 51.53 H new ATOM 0 HD13 LEU A 22 -0.867 12.809 -15.390 1.00 51.53 H new ATOM 0 HD21 LEU A 22 1.445 14.842 -15.293 1.00 35.41 H new ATOM 0 HD22 LEU A 22 1.263 13.615 -16.568 1.00 35.41 H new ATOM 0 HD23 LEU A 22 1.398 15.336 -17.002 1.00 35.41 H new ATOM 398 N ALA A 23 -2.489 14.458 -20.221 1.00 73.42 N ATOM 399 CA ALA A 23 -2.691 13.958 -21.576 1.00 4.52 C ATOM 400 C ALA A 23 -2.617 15.091 -22.595 1.00 21.34 C ATOM 401 O ALA A 23 -2.057 14.928 -23.678 1.00 65.40 O ATOM 402 CB ALA A 23 -4.027 13.238 -21.680 1.00 1.42 C ATOM 0 H ALA A 23 -3.202 14.166 -19.553 1.00 73.42 H new ATOM 0 HA ALA A 23 -1.892 13.251 -21.799 1.00 4.52 H new ATOM 0 HB1 ALA A 23 -4.164 12.870 -22.697 1.00 1.42 H new ATOM 0 HB2 ALA A 23 -4.043 12.398 -20.985 1.00 1.42 H new ATOM 0 HB3 ALA A 23 -4.833 13.929 -21.432 1.00 1.42 H new ATOM 408 N MET A 24 -3.187 16.238 -22.240 1.00 23.31 N ATOM 409 CA MET A 24 -3.185 17.397 -23.124 1.00 45.23 C ATOM 410 C MET A 24 -1.819 18.076 -23.127 1.00 3.51 C ATOM 411 O MET A 24 -1.316 18.479 -24.177 1.00 71.30 O ATOM 412 CB MET A 24 -4.262 18.395 -22.695 1.00 73.33 C ATOM 413 CG MET A 24 -4.475 19.525 -23.690 1.00 30.44 C ATOM 414 SD MET A 24 -5.548 19.052 -25.059 1.00 75.11 S ATOM 415 CE MET A 24 -4.531 19.510 -26.460 1.00 71.33 C ATOM 0 H MET A 24 -3.656 16.389 -21.347 1.00 23.31 H new ATOM 0 HA MET A 24 -3.402 17.052 -24.135 1.00 45.23 H new ATOM 0 HB2 MET A 24 -5.203 17.863 -22.555 1.00 73.33 H new ATOM 0 HB3 MET A 24 -3.988 18.819 -21.729 1.00 73.33 H new ATOM 0 HG2 MET A 24 -4.908 20.382 -23.174 1.00 30.44 H new ATOM 0 HG3 MET A 24 -3.510 19.844 -24.083 1.00 30.44 H new ATOM 0 HE1 MET A 24 -5.060 19.278 -27.385 1.00 71.33 H new ATOM 0 HE2 MET A 24 -4.319 20.578 -26.422 1.00 71.33 H new ATOM 0 HE3 MET A 24 -3.595 18.953 -26.428 1.00 71.33 H new ATOM 425 N LEU A 25 -1.223 18.202 -21.946 1.00 71.41 N ATOM 426 CA LEU A 25 0.085 18.833 -21.812 1.00 63.32 C ATOM 427 C LEU A 25 1.092 18.209 -22.774 1.00 55.53 C ATOM 428 O LEU A 25 1.796 18.916 -23.495 1.00 4.52 O ATOM 429 CB LEU A 25 0.591 18.704 -20.374 1.00 55.41 C ATOM 430 CG LEU A 25 2.063 19.048 -20.147 1.00 21.01 C ATOM 431 CD1 LEU A 25 2.355 20.471 -20.597 1.00 71.14 C ATOM 432 CD2 LEU A 25 2.434 18.864 -18.683 1.00 30.44 C ATOM 0 H LEU A 25 -1.625 17.875 -21.067 1.00 71.41 H new ATOM 0 HA LEU A 25 -0.022 19.889 -22.060 1.00 63.32 H new ATOM 0 HB2 LEU A 25 -0.014 19.350 -19.738 1.00 55.41 H new ATOM 0 HB3 LEU A 25 0.422 17.680 -20.041 1.00 55.41 H new ATOM 0 HG LEU A 25 2.671 18.368 -20.744 1.00 21.01 H new ATOM 0 HD11 LEU A 25 3.408 20.697 -20.427 1.00 71.14 H new ATOM 0 HD12 LEU A 25 2.129 20.571 -21.659 1.00 71.14 H new ATOM 0 HD13 LEU A 25 1.738 21.166 -20.028 1.00 71.14 H new ATOM 0 HD21 LEU A 25 3.485 19.113 -18.540 1.00 30.44 H new ATOM 0 HD22 LEU A 25 1.819 19.519 -18.067 1.00 30.44 H new ATOM 0 HD23 LEU A 25 2.264 17.827 -18.392 1.00 30.44 H new ATOM 444 N ARG A 26 1.151 16.882 -22.782 1.00 22.12 N ATOM 445 CA ARG A 26 2.070 16.163 -23.656 1.00 43.33 C ATOM 446 C ARG A 26 1.316 15.479 -24.793 1.00 23.02 C ATOM 447 O ARG A 26 1.535 14.301 -25.073 1.00 73.14 O ATOM 448 CB ARG A 26 2.862 15.126 -22.858 1.00 12.03 C ATOM 449 CG ARG A 26 3.879 15.736 -21.908 1.00 24.14 C ATOM 450 CD ARG A 26 4.343 14.729 -20.867 1.00 21.23 C ATOM 451 NE ARG A 26 5.734 14.945 -20.478 1.00 21.23 N ATOM 452 CZ ARG A 26 6.125 15.910 -19.653 1.00 42.11 C ATOM 453 NH1 ARG A 26 5.235 16.744 -19.133 1.00 72.42 N ATOM 454 NH2 ARG A 26 7.409 16.043 -19.347 1.00 24.33 N ATOM 0 H ARG A 26 0.573 16.282 -22.193 1.00 22.12 H new ATOM 0 HA ARG A 26 2.763 16.886 -24.086 1.00 43.33 H new ATOM 0 HB2 ARG A 26 2.167 14.511 -22.287 1.00 12.03 H new ATOM 0 HB3 ARG A 26 3.378 14.462 -23.552 1.00 12.03 H new ATOM 0 HG2 ARG A 26 4.737 16.097 -22.475 1.00 24.14 H new ATOM 0 HG3 ARG A 26 3.440 16.600 -21.409 1.00 24.14 H new ATOM 0 HD2 ARG A 26 3.705 14.799 -19.986 1.00 21.23 H new ATOM 0 HD3 ARG A 26 4.230 13.720 -21.263 1.00 21.23 H new ATOM 0 HE ARG A 26 6.444 14.321 -20.861 1.00 21.23 H new ATOM 0 HH11 ARG A 26 4.247 16.646 -19.366 1.00 72.42 H new ATOM 0 HH12 ARG A 26 5.538 17.484 -18.500 1.00 72.42 H new ATOM 0 HH21 ARG A 26 8.097 15.404 -19.745 1.00 24.33 H new ATOM 0 HH22 ARG A 26 7.708 16.784 -18.713 1.00 24.33 H new ATOM 468 N GLN A 27 0.429 16.226 -25.442 1.00 10.14 N ATOM 469 CA GLN A 27 -0.358 15.690 -26.546 1.00 43.43 C ATOM 470 C GLN A 27 0.293 16.017 -27.886 1.00 70.24 C ATOM 471 O GLN A 27 -0.382 16.093 -28.914 1.00 1.53 O ATOM 472 CB GLN A 27 -1.780 16.252 -26.506 1.00 71.34 C ATOM 473 CG GLN A 27 -2.848 15.227 -26.853 1.00 14.05 C ATOM 474 CD GLN A 27 -3.971 15.813 -27.685 1.00 53.24 C ATOM 475 OE1 GLN A 27 -3.747 16.305 -28.792 1.00 14.32 O ATOM 476 NE2 GLN A 27 -5.189 15.764 -27.157 1.00 64.42 N ATOM 0 H GLN A 27 0.237 17.204 -25.223 1.00 10.14 H new ATOM 0 HA GLN A 27 -0.400 14.606 -26.437 1.00 43.43 H new ATOM 0 HB2 GLN A 27 -1.978 16.648 -25.510 1.00 71.34 H new ATOM 0 HB3 GLN A 27 -1.851 17.088 -27.201 1.00 71.34 H new ATOM 0 HG2 GLN A 27 -2.390 14.401 -27.398 1.00 14.05 H new ATOM 0 HG3 GLN A 27 -3.261 14.812 -25.933 1.00 14.05 H new ATOM 0 HE21 GLN A 27 -5.330 15.347 -26.237 1.00 64.42 H new ATOM 0 HE22 GLN A 27 -5.984 16.143 -27.672 1.00 64.42 H new ATOM 485 N HIS A 28 1.608 16.209 -27.869 1.00 62.40 N ATOM 486 CA HIS A 28 2.351 16.527 -29.084 1.00 34.24 C ATOM 487 C HIS A 28 2.041 15.521 -30.189 1.00 11.43 C ATOM 488 O HIS A 28 1.514 14.441 -29.928 1.00 34.43 O ATOM 489 CB HIS A 28 3.853 16.543 -28.799 1.00 73.11 C ATOM 490 CG HIS A 28 4.659 17.201 -29.876 1.00 63.20 C ATOM 491 ND1 HIS A 28 4.670 18.564 -30.081 1.00 44.25 N ATOM 492 CD2 HIS A 28 5.487 16.674 -30.809 1.00 11.41 C ATOM 493 CE1 HIS A 28 5.468 18.848 -31.095 1.00 64.03 C ATOM 494 NE2 HIS A 28 5.977 17.719 -31.554 1.00 72.42 N ATOM 0 H HIS A 28 2.181 16.150 -27.028 1.00 62.40 H new ATOM 0 HA HIS A 28 2.043 17.517 -29.421 1.00 34.24 H new ATOM 0 HB2 HIS A 28 4.030 17.060 -27.856 1.00 73.11 H new ATOM 0 HB3 HIS A 28 4.201 15.518 -28.670 1.00 73.11 H new ATOM 0 HD2 HIS A 28 5.719 15.628 -30.942 1.00 11.41 H new ATOM 0 HE1 HIS A 28 5.670 19.836 -31.483 1.00 64.03 H new ATOM 0 HE2 HIS A 28 6.628 17.636 -32.335 1.00 72.42 H new ATOM 502 N ALA A 29 2.372 15.886 -31.423 1.00 74.22 N ATOM 503 CA ALA A 29 2.130 15.015 -32.567 1.00 51.42 C ATOM 504 C ALA A 29 3.148 15.268 -33.674 1.00 1.00 C ATOM 505 O ALA A 29 3.383 16.411 -34.066 1.00 51.22 O ATOM 506 CB ALA A 29 0.716 15.215 -33.093 1.00 30.34 C ATOM 0 H ALA A 29 2.808 16.778 -31.656 1.00 74.22 H new ATOM 0 HA ALA A 29 2.240 13.982 -32.236 1.00 51.42 H new ATOM 0 HB1 ALA A 29 0.549 14.558 -33.947 1.00 30.34 H new ATOM 0 HB2 ALA A 29 -0.001 14.978 -32.307 1.00 30.34 H new ATOM 0 HB3 ALA A 29 0.586 16.252 -33.402 1.00 30.34 H new ATOM 512 N PHE A 30 3.751 14.194 -34.173 1.00 53.15 N ATOM 513 CA PHE A 30 4.746 14.300 -35.234 1.00 74.14 C ATOM 514 C PHE A 30 4.172 15.027 -36.447 1.00 42.21 C ATOM 515 O PHE A 30 2.956 15.132 -36.602 1.00 42.20 O ATOM 516 CB PHE A 30 5.235 12.909 -35.644 1.00 41.31 C ATOM 517 CG PHE A 30 6.511 12.932 -36.437 1.00 14.31 C ATOM 518 CD1 PHE A 30 7.739 12.869 -35.800 1.00 22.05 C ATOM 519 CD2 PHE A 30 6.481 13.018 -37.820 1.00 31.25 C ATOM 520 CE1 PHE A 30 8.915 12.890 -36.526 1.00 71.51 C ATOM 521 CE2 PHE A 30 7.653 13.038 -38.551 1.00 42.33 C ATOM 522 CZ PHE A 30 8.872 12.975 -37.904 1.00 13.32 C ATOM 0 H PHE A 30 3.568 13.241 -33.860 1.00 53.15 H new ATOM 0 HA PHE A 30 5.589 14.876 -34.852 1.00 74.14 H new ATOM 0 HB2 PHE A 30 5.384 12.306 -34.748 1.00 41.31 H new ATOM 0 HB3 PHE A 30 4.460 12.419 -36.233 1.00 41.31 H new ATOM 0 HD1 PHE A 30 7.778 12.803 -34.723 1.00 22.05 H new ATOM 0 HD2 PHE A 30 5.531 13.070 -38.332 1.00 31.25 H new ATOM 0 HE1 PHE A 30 9.866 12.840 -36.017 1.00 71.51 H new ATOM 0 HE2 PHE A 30 7.616 13.103 -39.628 1.00 42.33 H new ATOM 0 HZ PHE A 30 9.789 12.992 -38.474 1.00 13.32 H new TER 532 PHE A 30