USER MOD reduce.3.24.130724 H: found=0, std=0, add=138, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 140 hydrogens (2 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 ILE N :NH3+ -132:sc= -0.13 (180deg=-0.722) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 154:sc= -1.27 (180deg=-2.73!) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 7.242 4.804 4.026 1.00 0.00 N ATOM 2 CA ILE A 1 8.542 4.318 3.479 1.00 0.00 C ATOM 3 C ILE A 1 8.341 2.998 2.730 1.00 0.00 C ATOM 4 O ILE A 1 7.870 2.024 3.284 1.00 0.00 O ATOM 5 CB ILE A 1 9.434 4.111 4.703 1.00 0.00 C ATOM 6 CG1 ILE A 1 9.879 5.471 5.245 1.00 0.00 C ATOM 7 CG2 ILE A 1 10.665 3.295 4.305 1.00 0.00 C ATOM 8 CD1 ILE A 1 10.327 5.320 6.700 1.00 0.00 C ATOM 0 H1 ILE A 1 7.120 5.810 3.790 1.00 0.00 H new ATOM 0 H2 ILE A 1 6.463 4.254 3.611 1.00 0.00 H new ATOM 0 H3 ILE A 1 7.235 4.688 5.059 1.00 0.00 H new ATOM 0 HA ILE A 1 8.980 5.020 2.770 1.00 0.00 H new ATOM 0 HB ILE A 1 8.877 3.577 5.472 1.00 0.00 H new ATOM 0 HG12 ILE A 1 10.696 5.865 4.641 1.00 0.00 H new ATOM 0 HG13 ILE A 1 9.059 6.187 5.178 1.00 0.00 H new ATOM 0 HG21 ILE A 1 11.301 3.147 5.178 1.00 0.00 H new ATOM 0 HG22 ILE A 1 10.350 2.326 3.918 1.00 0.00 H new ATOM 0 HG23 ILE A 1 11.223 3.829 3.536 1.00 0.00 H new ATOM 0 HD11 ILE A 1 10.644 6.289 7.086 1.00 0.00 H new ATOM 0 HD12 ILE A 1 9.497 4.945 7.299 1.00 0.00 H new ATOM 0 HD13 ILE A 1 11.159 4.618 6.753 1.00 0.00 H new ATOM 22 N LEU A 2 8.695 2.957 1.474 1.00 0.00 N ATOM 23 CA LEU A 2 8.524 1.700 0.689 1.00 0.00 C ATOM 24 C LEU A 2 7.089 1.183 0.822 1.00 0.00 C ATOM 25 O LEU A 2 6.200 1.893 1.248 1.00 0.00 O ATOM 26 CB LEU A 2 9.510 0.709 1.308 1.00 0.00 C ATOM 27 CG LEU A 2 10.660 0.454 0.332 1.00 0.00 C ATOM 28 CD1 LEU A 2 11.653 -0.528 0.957 1.00 0.00 C ATOM 29 CD2 LEU A 2 10.104 -0.140 -0.964 1.00 0.00 C ATOM 0 H LEU A 2 9.095 3.740 0.957 1.00 0.00 H new ATOM 0 HA LEU A 2 8.710 1.850 -0.375 1.00 0.00 H new ATOM 0 HB2 LEU A 2 9.897 1.104 2.247 1.00 0.00 H new ATOM 0 HB3 LEU A 2 9.003 -0.227 1.541 1.00 0.00 H new ATOM 0 HG LEU A 2 11.167 1.394 0.115 1.00 0.00 H new ATOM 0 HD11 LEU A 2 12.472 -0.709 0.261 1.00 0.00 H new ATOM 0 HD12 LEU A 2 12.048 -0.107 1.881 1.00 0.00 H new ATOM 0 HD13 LEU A 2 11.147 -1.468 1.174 1.00 0.00 H new ATOM 0 HD21 LEU A 2 10.922 -0.322 -1.661 1.00 0.00 H new ATOM 0 HD22 LEU A 2 9.597 -1.080 -0.745 1.00 0.00 H new ATOM 0 HD23 LEU A 2 9.396 0.559 -1.410 1.00 0.00 H new ATOM 41 N GLY A 3 6.858 -0.050 0.461 1.00 0.00 N ATOM 42 CA GLY A 3 5.482 -0.613 0.566 1.00 0.00 C ATOM 43 C GLY A 3 4.923 -0.867 -0.834 1.00 0.00 C ATOM 44 O GLY A 3 4.187 -0.066 -1.375 1.00 0.00 O ATOM 0 H GLY A 3 7.563 -0.692 0.098 1.00 0.00 H new ATOM 0 HA2 GLY A 3 5.501 -1.543 1.135 1.00 0.00 H new ATOM 0 HA3 GLY A 3 4.836 0.078 1.107 1.00 0.00 H new ATOM 48 N LYS A 4 5.265 -1.979 -1.423 1.00 0.00 N ATOM 49 CA LYS A 4 4.753 -2.288 -2.789 1.00 0.00 C ATOM 50 C LYS A 4 3.372 -2.943 -2.699 1.00 0.00 C ATOM 51 O LYS A 4 2.635 -2.996 -3.664 1.00 0.00 O ATOM 52 CB LYS A 4 5.770 -3.262 -3.385 1.00 0.00 C ATOM 53 CG LYS A 4 5.922 -2.988 -4.883 1.00 0.00 C ATOM 54 CD LYS A 4 4.553 -3.079 -5.560 1.00 0.00 C ATOM 55 CE LYS A 4 4.733 -3.073 -7.080 1.00 0.00 C ATOM 56 NZ LYS A 4 4.427 -4.466 -7.509 1.00 0.00 N ATOM 0 H LYS A 4 5.877 -2.688 -1.018 1.00 0.00 H new ATOM 0 HA LYS A 4 4.642 -1.392 -3.400 1.00 0.00 H new ATOM 0 HB2 LYS A 4 6.732 -3.151 -2.885 1.00 0.00 H new ATOM 0 HB3 LYS A 4 5.443 -4.289 -3.224 1.00 0.00 H new ATOM 0 HG2 LYS A 4 6.353 -1.999 -5.041 1.00 0.00 H new ATOM 0 HG3 LYS A 4 6.608 -3.709 -5.328 1.00 0.00 H new ATOM 0 HD2 LYS A 4 4.041 -3.989 -5.248 1.00 0.00 H new ATOM 0 HD3 LYS A 4 3.928 -2.240 -5.254 1.00 0.00 H new ATOM 0 HE2 LYS A 4 4.061 -2.357 -7.554 1.00 0.00 H new ATOM 0 HE3 LYS A 4 5.748 -2.789 -7.356 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 4.529 -4.542 -8.541 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 5.086 -5.124 -7.047 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 3.452 -4.706 -7.239 1.00 0.00 H new ATOM 70 N ILE A 5 3.015 -3.439 -1.546 1.00 0.00 N ATOM 71 CA ILE A 5 1.682 -4.088 -1.394 1.00 0.00 C ATOM 72 C ILE A 5 0.916 -3.445 -0.235 1.00 0.00 C ATOM 73 O ILE A 5 -0.244 -3.728 -0.014 1.00 0.00 O ATOM 74 CB ILE A 5 1.986 -5.555 -1.089 1.00 0.00 C ATOM 75 CG1 ILE A 5 3.025 -6.077 -2.084 1.00 0.00 C ATOM 76 CG2 ILE A 5 0.703 -6.378 -1.214 1.00 0.00 C ATOM 77 CD1 ILE A 5 2.433 -6.065 -3.495 1.00 0.00 C ATOM 0 H ILE A 5 3.589 -3.423 -0.703 1.00 0.00 H new ATOM 0 HA ILE A 5 1.064 -3.980 -2.285 1.00 0.00 H new ATOM 0 HB ILE A 5 2.377 -5.642 -0.075 1.00 0.00 H new ATOM 0 HG12 ILE A 5 3.921 -5.457 -2.049 1.00 0.00 H new ATOM 0 HG13 ILE A 5 3.327 -7.089 -1.813 1.00 0.00 H new ATOM 0 HG21 ILE A 5 0.919 -7.424 -0.997 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -0.038 -6.006 -0.507 1.00 0.00 H new ATOM 0 HG23 ILE A 5 0.312 -6.291 -2.228 1.00 0.00 H new ATOM 0 HD11 ILE A 5 3.173 -6.437 -4.203 1.00 0.00 H new ATOM 0 HD12 ILE A 5 1.550 -6.703 -3.525 1.00 0.00 H new ATOM 0 HD13 ILE A 5 2.153 -5.046 -3.764 1.00 0.00 H new ATOM 89 N TRP A 6 1.555 -2.581 0.504 1.00 0.00 N ATOM 90 CA TRP A 6 0.862 -1.920 1.647 1.00 0.00 C ATOM 91 C TRP A 6 0.428 -0.507 1.250 1.00 0.00 C ATOM 92 O TRP A 6 -0.537 0.024 1.763 1.00 0.00 O ATOM 93 CB TRP A 6 1.901 -1.869 2.767 1.00 0.00 C ATOM 94 CG TRP A 6 1.432 -2.695 3.921 1.00 0.00 C ATOM 95 CD1 TRP A 6 2.173 -3.629 4.560 1.00 0.00 C ATOM 96 CD2 TRP A 6 0.134 -2.679 4.583 1.00 0.00 C ATOM 97 NE1 TRP A 6 1.413 -4.187 5.572 1.00 0.00 N ATOM 98 CE2 TRP A 6 0.149 -3.635 5.626 1.00 0.00 C ATOM 99 CE3 TRP A 6 -1.043 -1.936 4.381 1.00 0.00 C ATOM 100 CZ2 TRP A 6 -0.965 -3.846 6.441 1.00 0.00 C ATOM 101 CZ3 TRP A 6 -2.166 -2.146 5.199 1.00 0.00 C ATOM 102 CH2 TRP A 6 -2.126 -3.099 6.226 1.00 0.00 C ATOM 0 H TRP A 6 2.527 -2.304 0.366 1.00 0.00 H new ATOM 0 HA TRP A 6 -0.037 -2.456 1.953 1.00 0.00 H new ATOM 0 HB2 TRP A 6 2.859 -2.241 2.405 1.00 0.00 H new ATOM 0 HB3 TRP A 6 2.059 -0.838 3.084 1.00 0.00 H new ATOM 0 HD1 TRP A 6 3.192 -3.895 4.319 1.00 0.00 H new ATOM 0 HE1 TRP A 6 1.746 -4.917 6.202 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -1.084 -1.199 3.592 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -0.929 -4.581 7.232 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -3.065 -1.570 5.036 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -2.993 -3.256 6.851 1.00 0.00 H new ATOM 113 N LYS A 7 1.132 0.102 0.337 1.00 0.00 N ATOM 114 CA LYS A 7 0.759 1.478 -0.098 1.00 0.00 C ATOM 115 C LYS A 7 -0.481 1.435 -0.997 1.00 0.00 C ATOM 116 O LYS A 7 -1.300 2.333 -0.963 1.00 0.00 O ATOM 117 CB LYS A 7 1.971 1.992 -0.876 1.00 0.00 C ATOM 118 CG LYS A 7 1.892 3.515 -0.997 1.00 0.00 C ATOM 119 CD LYS A 7 3.174 4.140 -0.443 1.00 0.00 C ATOM 120 CE LYS A 7 3.209 5.629 -0.794 1.00 0.00 C ATOM 121 NZ LYS A 7 4.189 6.225 0.156 1.00 0.00 N ATOM 0 H LYS A 7 1.950 -0.293 -0.127 1.00 0.00 H new ATOM 0 HA LYS A 7 0.514 2.124 0.745 1.00 0.00 H new ATOM 0 HB2 LYS A 7 2.891 1.704 -0.368 1.00 0.00 H new ATOM 0 HB3 LYS A 7 1.999 1.539 -1.867 1.00 0.00 H new ATOM 0 HG2 LYS A 7 1.757 3.801 -2.040 1.00 0.00 H new ATOM 0 HG3 LYS A 7 1.027 3.889 -0.450 1.00 0.00 H new ATOM 0 HD2 LYS A 7 3.217 4.009 0.638 1.00 0.00 H new ATOM 0 HD3 LYS A 7 4.046 3.637 -0.860 1.00 0.00 H new ATOM 0 HE2 LYS A 7 3.517 5.784 -1.828 1.00 0.00 H new ATOM 0 HE3 LYS A 7 2.225 6.084 -0.683 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 4.268 7.247 -0.022 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 3.866 6.068 1.132 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 5.118 5.777 0.023 1.00 0.00 H new ATOM 135 N PRO A 8 -0.582 0.389 -1.776 1.00 0.00 N ATOM 136 CA PRO A 8 -1.763 0.285 -2.672 1.00 0.00 C ATOM 137 C PRO A 8 -2.929 -0.383 -1.940 1.00 0.00 C ATOM 138 O PRO A 8 -4.076 -0.024 -2.122 1.00 0.00 O ATOM 139 CB PRO A 8 -1.281 -0.583 -3.828 1.00 0.00 C ATOM 140 CG PRO A 8 -0.164 -1.394 -3.263 1.00 0.00 C ATOM 141 CD PRO A 8 0.451 -0.592 -2.147 1.00 0.00 C ATOM 0 HA PRO A 8 -2.125 1.257 -3.007 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -2.081 -1.221 -4.203 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -0.941 0.027 -4.665 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -0.533 -2.350 -2.891 1.00 0.00 H new ATOM 0 HG3 PRO A 8 0.577 -1.615 -4.031 1.00 0.00 H new ATOM 0 HD2 PRO A 8 0.715 -1.228 -1.302 1.00 0.00 H new ATOM 0 HD3 PRO A 8 1.367 -0.098 -2.473 1.00 0.00 H new ATOM 149 N ILE A 9 -2.647 -1.350 -1.110 1.00 0.00 N ATOM 150 CA ILE A 9 -3.743 -2.035 -0.367 1.00 0.00 C ATOM 151 C ILE A 9 -4.536 -1.011 0.453 1.00 0.00 C ATOM 152 O ILE A 9 -5.741 -1.102 0.581 1.00 0.00 O ATOM 153 CB ILE A 9 -3.032 -3.043 0.543 1.00 0.00 C ATOM 154 CG1 ILE A 9 -2.733 -4.316 -0.252 1.00 0.00 C ATOM 155 CG2 ILE A 9 -3.924 -3.394 1.737 1.00 0.00 C ATOM 156 CD1 ILE A 9 -2.113 -5.363 0.675 1.00 0.00 C ATOM 0 H ILE A 9 -1.707 -1.695 -0.914 1.00 0.00 H new ATOM 0 HA ILE A 9 -4.457 -2.527 -1.027 1.00 0.00 H new ATOM 0 HB ILE A 9 -2.104 -2.603 0.907 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -3.650 -4.705 -0.695 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -2.052 -4.093 -1.073 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -3.410 -4.111 2.377 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -4.142 -2.490 2.306 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -4.856 -3.831 1.379 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -1.900 -6.270 0.109 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -1.187 -4.973 1.097 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -2.810 -5.594 1.481 1.00 0.00 H new ATOM 168 N LYS A 10 -3.869 -0.034 1.006 1.00 0.00 N ATOM 169 CA LYS A 10 -4.587 0.994 1.812 1.00 0.00 C ATOM 170 C LYS A 10 -5.422 1.890 0.893 1.00 0.00 C ATOM 171 O LYS A 10 -6.360 2.534 1.320 1.00 0.00 O ATOM 172 CB LYS A 10 -3.485 1.805 2.494 1.00 0.00 C ATOM 173 CG LYS A 10 -4.086 3.072 3.106 1.00 0.00 C ATOM 174 CD LYS A 10 -3.725 4.279 2.237 1.00 0.00 C ATOM 175 CE LYS A 10 -2.374 4.843 2.681 1.00 0.00 C ATOM 176 NZ LYS A 10 -1.359 3.994 1.997 1.00 0.00 N ATOM 0 H LYS A 10 -2.860 0.096 0.935 1.00 0.00 H new ATOM 0 HA LYS A 10 -5.271 0.550 2.535 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -3.005 1.207 3.269 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -2.713 2.069 1.771 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -5.169 2.975 3.180 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -3.709 3.214 4.119 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -3.681 3.985 1.188 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -4.496 5.045 2.322 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -2.270 5.890 2.396 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -2.263 4.796 3.764 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -0.479 4.535 1.875 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -1.169 3.149 2.572 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -1.719 3.704 1.065 1.00 0.00 H new ATOM 190 N LYS A 11 -5.088 1.933 -0.368 1.00 0.00 N ATOM 191 CA LYS A 11 -5.861 2.785 -1.317 1.00 0.00 C ATOM 192 C LYS A 11 -7.265 2.210 -1.520 1.00 0.00 C ATOM 193 O LYS A 11 -8.256 2.886 -1.330 1.00 0.00 O ATOM 194 CB LYS A 11 -5.069 2.739 -2.624 1.00 0.00 C ATOM 195 CG LYS A 11 -5.503 3.898 -3.524 1.00 0.00 C ATOM 196 CD LYS A 11 -4.661 5.135 -3.206 1.00 0.00 C ATOM 197 CE LYS A 11 -4.681 6.088 -4.403 1.00 0.00 C ATOM 198 NZ LYS A 11 -4.484 7.443 -3.819 1.00 0.00 N ATOM 0 H LYS A 11 -4.313 1.415 -0.782 1.00 0.00 H new ATOM 0 HA LYS A 11 -5.985 3.804 -0.951 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -4.001 2.805 -2.417 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -5.237 1.789 -3.130 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -5.383 3.623 -4.572 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -6.560 4.115 -3.370 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -5.053 5.637 -2.321 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -3.636 4.842 -2.978 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -3.891 5.846 -5.114 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -5.626 6.024 -4.943 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -4.486 8.152 -4.579 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -5.255 7.649 -3.152 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -3.574 7.476 -3.317 1.00 0.00 H new ATOM 212 N LEU A 12 -7.356 0.966 -1.905 1.00 0.00 N ATOM 213 CA LEU A 12 -8.696 0.349 -2.120 1.00 0.00 C ATOM 214 C LEU A 12 -9.205 -0.277 -0.819 1.00 0.00 C ATOM 215 O LEU A 12 -9.960 -1.229 -0.831 1.00 0.00 O ATOM 216 CB LEU A 12 -8.469 -0.728 -3.181 1.00 0.00 C ATOM 217 CG LEU A 12 -8.371 -0.074 -4.560 1.00 0.00 C ATOM 218 CD1 LEU A 12 -8.277 -1.159 -5.635 1.00 0.00 C ATOM 219 CD2 LEU A 12 -9.617 0.780 -4.808 1.00 0.00 C ATOM 0 H LEU A 12 -6.561 0.351 -2.080 1.00 0.00 H new ATOM 0 HA LEU A 12 -9.442 1.079 -2.433 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -7.555 -1.281 -2.963 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -9.288 -1.447 -3.165 1.00 0.00 H new ATOM 0 HG LEU A 12 -7.482 0.556 -4.600 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -8.207 -0.693 -6.618 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -7.391 -1.769 -5.459 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -9.166 -1.789 -5.595 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -9.548 1.247 -5.791 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -10.505 0.149 -4.767 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -9.686 1.553 -4.043 1.00 0.00 H new ATOM 231 N PHE A 13 -8.799 0.251 0.303 1.00 0.00 N ATOM 232 CA PHE A 13 -9.261 -0.315 1.603 1.00 0.00 C ATOM 233 C PHE A 13 -10.290 0.617 2.249 1.00 0.00 C ATOM 234 O PHE A 13 -10.972 1.358 1.570 1.00 0.00 O ATOM 235 CB PHE A 13 -8.002 -0.405 2.466 1.00 0.00 C ATOM 236 CG PHE A 13 -7.826 -1.824 2.954 1.00 0.00 C ATOM 237 CD1 PHE A 13 -7.951 -2.892 2.058 1.00 0.00 C ATOM 238 CD2 PHE A 13 -7.538 -2.071 4.301 1.00 0.00 C ATOM 239 CE1 PHE A 13 -7.788 -4.207 2.509 1.00 0.00 C ATOM 240 CE2 PHE A 13 -7.375 -3.386 4.753 1.00 0.00 C ATOM 241 CZ PHE A 13 -7.500 -4.454 3.857 1.00 0.00 C ATOM 0 H PHE A 13 -8.168 1.049 0.376 1.00 0.00 H new ATOM 0 HA PHE A 13 -9.743 -1.285 1.483 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -7.130 -0.097 1.889 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -8.080 0.275 3.314 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -8.173 -2.701 1.018 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -7.441 -1.247 4.992 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -7.884 -5.031 1.818 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -7.153 -3.576 5.793 1.00 0.00 H new ATOM 0 HZ PHE A 13 -7.374 -5.469 4.205 1.00 0.00 H new HETATM 251 N NH2 A 14 -10.432 0.609 3.546 1.00 0.00 N TER 254 NH2 A 14