USER MOD reduce.3.24.130724 H: found=0, std=0, add=138, rem=0, adj=3 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+ 152:sc= -1.52 (180deg=-3.15!) USER MOD Single : A 4 LYS NZ :NH3+ 138:sc= -0.0847 (180deg=-0.142) USER MOD Single : A 7 LYS NZ :NH3+ -130:sc= -0.0305 (180deg=-0.446) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 -9.383 -2.770 -4.217 1.00 0.00 N ATOM 2 CA ILE A 1 -8.613 -3.173 -3.005 1.00 0.00 C ATOM 3 C ILE A 1 -8.737 -2.102 -1.917 1.00 0.00 C ATOM 4 O ILE A 1 -9.285 -1.040 -2.138 1.00 0.00 O ATOM 5 CB ILE A 1 -7.164 -3.291 -3.477 1.00 0.00 C ATOM 6 CG1 ILE A 1 -6.784 -2.039 -4.271 1.00 0.00 C ATOM 7 CG2 ILE A 1 -7.017 -4.524 -4.371 1.00 0.00 C ATOM 8 CD1 ILE A 1 -6.641 -0.853 -3.317 1.00 0.00 C ATOM 0 H1 ILE A 1 -8.949 -3.196 -5.061 1.00 0.00 H new ATOM 0 H2 ILE A 1 -10.366 -3.099 -4.129 1.00 0.00 H new ATOM 0 H3 ILE A 1 -9.372 -1.734 -4.307 1.00 0.00 H new ATOM 0 HA ILE A 1 -8.979 -4.105 -2.575 1.00 0.00 H new ATOM 0 HB ILE A 1 -6.507 -3.388 -2.613 1.00 0.00 H new ATOM 0 HG12 ILE A 1 -5.848 -2.204 -4.805 1.00 0.00 H new ATOM 0 HG13 ILE A 1 -7.546 -1.826 -5.021 1.00 0.00 H new ATOM 0 HG21 ILE A 1 -5.984 -4.608 -4.708 1.00 0.00 H new ATOM 0 HG22 ILE A 1 -7.289 -5.417 -3.807 1.00 0.00 H new ATOM 0 HG23 ILE A 1 -7.674 -4.427 -5.236 1.00 0.00 H new ATOM 0 HD11 ILE A 1 -6.370 0.038 -3.883 1.00 0.00 H new ATOM 0 HD12 ILE A 1 -7.587 -0.683 -2.803 1.00 0.00 H new ATOM 0 HD13 ILE A 1 -5.863 -1.067 -2.584 1.00 0.00 H new ATOM 22 N LEU A 2 -8.231 -2.372 -0.745 1.00 0.00 N ATOM 23 CA LEU A 2 -8.318 -1.369 0.355 1.00 0.00 C ATOM 24 C LEU A 2 -6.936 -0.774 0.636 1.00 0.00 C ATOM 25 O LEU A 2 -5.998 -0.983 -0.107 1.00 0.00 O ATOM 26 CB LEU A 2 -8.825 -2.153 1.566 1.00 0.00 C ATOM 27 CG LEU A 2 -10.184 -2.773 1.240 1.00 0.00 C ATOM 28 CD1 LEU A 2 -10.537 -3.821 2.298 1.00 0.00 C ATOM 29 CD2 LEU A 2 -11.253 -1.678 1.231 1.00 0.00 C ATOM 0 H LEU A 2 -7.761 -3.244 -0.501 1.00 0.00 H new ATOM 0 HA LEU A 2 -8.976 -0.536 0.106 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -8.112 -2.933 1.832 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -8.912 -1.493 2.429 1.00 0.00 H new ATOM 0 HG LEU A 2 -10.140 -3.249 0.260 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -11.506 -4.262 2.064 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -9.776 -4.601 2.306 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -10.581 -3.347 3.279 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -12.223 -2.118 0.999 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -11.296 -1.203 2.211 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -11.003 -0.932 0.477 1.00 0.00 H new ATOM 41 N GLY A 3 -6.803 -0.033 1.701 1.00 0.00 N ATOM 42 CA GLY A 3 -5.481 0.574 2.024 1.00 0.00 C ATOM 43 C GLY A 3 -4.926 1.274 0.784 1.00 0.00 C ATOM 44 O GLY A 3 -4.058 0.762 0.104 1.00 0.00 O ATOM 0 H GLY A 3 -7.551 0.178 2.361 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -5.586 1.288 2.841 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -4.787 -0.196 2.361 1.00 0.00 H new ATOM 48 N LYS A 4 -5.422 2.440 0.484 1.00 0.00 N ATOM 49 CA LYS A 4 -4.928 3.179 -0.714 1.00 0.00 C ATOM 50 C LYS A 4 -3.530 3.746 -0.452 1.00 0.00 C ATOM 51 O LYS A 4 -2.936 4.376 -1.304 1.00 0.00 O ATOM 52 CB LYS A 4 -5.932 4.314 -0.920 1.00 0.00 C ATOM 53 CG LYS A 4 -7.136 3.797 -1.710 1.00 0.00 C ATOM 54 CD LYS A 4 -8.348 4.690 -1.435 1.00 0.00 C ATOM 55 CE LYS A 4 -8.090 6.089 -2.001 1.00 0.00 C ATOM 56 NZ LYS A 4 -7.854 6.948 -0.807 1.00 0.00 N ATOM 0 H LYS A 4 -6.150 2.916 1.017 1.00 0.00 H new ATOM 0 HA LYS A 4 -4.850 2.535 -1.590 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -6.257 4.705 0.044 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -5.460 5.138 -1.455 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -6.910 3.791 -2.776 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -7.357 2.768 -1.425 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -9.240 4.261 -1.891 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -8.534 4.749 -0.363 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -7.227 6.093 -2.667 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -8.942 6.444 -2.581 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -7.061 7.594 -0.995 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -8.710 7.502 -0.603 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -7.626 6.349 0.012 1.00 0.00 H new ATOM 70 N ILE A 5 -3.000 3.528 0.720 1.00 0.00 N ATOM 71 CA ILE A 5 -1.643 4.057 1.034 1.00 0.00 C ATOM 72 C ILE A 5 -0.903 3.086 1.957 1.00 0.00 C ATOM 73 O ILE A 5 0.034 3.451 2.637 1.00 0.00 O ATOM 74 CB ILE A 5 -1.892 5.388 1.744 1.00 0.00 C ATOM 75 CG1 ILE A 5 -2.573 6.360 0.777 1.00 0.00 C ATOM 76 CG2 ILE A 5 -0.558 5.978 2.205 1.00 0.00 C ATOM 77 CD1 ILE A 5 -2.802 7.700 1.478 1.00 0.00 C ATOM 0 H ILE A 5 -3.448 3.007 1.474 1.00 0.00 H new ATOM 0 HA ILE A 5 -1.029 4.181 0.142 1.00 0.00 H new ATOM 0 HB ILE A 5 -2.534 5.225 2.609 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -1.954 6.502 -0.109 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -3.523 5.947 0.439 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -0.735 6.927 2.711 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -0.072 5.285 2.892 1.00 0.00 H new ATOM 0 HG23 ILE A 5 0.085 6.143 1.341 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -3.287 8.392 0.790 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -3.438 7.550 2.350 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -1.844 8.114 1.794 1.00 0.00 H new ATOM 89 N TRP A 6 -1.322 1.851 1.987 1.00 0.00 N ATOM 90 CA TRP A 6 -0.646 0.856 2.868 1.00 0.00 C ATOM 91 C TRP A 6 -0.276 -0.399 2.072 1.00 0.00 C ATOM 92 O TRP A 6 0.656 -1.104 2.406 1.00 0.00 O ATOM 93 CB TRP A 6 -1.676 0.525 3.947 1.00 0.00 C ATOM 94 CG TRP A 6 -1.082 -0.435 4.928 1.00 0.00 C ATOM 95 CD1 TRP A 6 -1.626 -1.622 5.278 1.00 0.00 C ATOM 96 CD2 TRP A 6 0.154 -0.310 5.690 1.00 0.00 C ATOM 97 NE1 TRP A 6 -0.804 -2.235 6.206 1.00 0.00 N ATOM 98 CE2 TRP A 6 0.306 -1.465 6.493 1.00 0.00 C ATOM 99 CE3 TRP A 6 1.148 0.683 5.762 1.00 0.00 C ATOM 100 CZ2 TRP A 6 1.404 -1.631 7.337 1.00 0.00 C ATOM 101 CZ3 TRP A 6 2.255 0.520 6.611 1.00 0.00 C ATOM 102 CH2 TRP A 6 2.383 -0.635 7.397 1.00 0.00 C ATOM 0 H TRP A 6 -2.103 1.487 1.440 1.00 0.00 H new ATOM 0 HA TRP A 6 0.281 1.242 3.291 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -1.989 1.436 4.458 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -2.567 0.092 3.493 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -2.552 -2.026 4.895 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -0.994 -3.144 6.627 1.00 0.00 H new ATOM 0 HE3 TRP A 6 1.059 1.576 5.161 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 1.497 -2.522 7.940 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 3.012 1.289 6.659 1.00 0.00 H new ATOM 0 HH2 TRP A 6 3.237 -0.754 8.048 1.00 0.00 H new ATOM 113 N LYS A 7 -0.997 -0.686 1.024 1.00 0.00 N ATOM 114 CA LYS A 7 -0.684 -1.897 0.213 1.00 0.00 C ATOM 115 C LYS A 7 0.476 -1.618 -0.748 1.00 0.00 C ATOM 116 O LYS A 7 1.207 -2.518 -1.111 1.00 0.00 O ATOM 117 CB LYS A 7 -1.964 -2.196 -0.567 1.00 0.00 C ATOM 118 CG LYS A 7 -2.158 -3.710 -0.661 1.00 0.00 C ATOM 119 CD LYS A 7 -3.629 -4.021 -0.944 1.00 0.00 C ATOM 120 CE LYS A 7 -3.930 -5.467 -0.542 1.00 0.00 C ATOM 121 NZ LYS A 7 -4.037 -5.438 0.944 1.00 0.00 N ATOM 0 H LYS A 7 -1.789 -0.135 0.694 1.00 0.00 H new ATOM 0 HA LYS A 7 -0.379 -2.737 0.837 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -2.820 -1.738 -0.072 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -1.904 -1.763 -1.566 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -1.530 -4.119 -1.453 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -1.848 -4.185 0.270 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -4.270 -3.337 -0.388 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -3.846 -3.873 -2.002 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -4.855 -5.819 -0.998 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -3.138 -6.141 -0.868 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -3.442 -6.188 1.350 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -3.717 -4.514 1.297 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -5.027 -5.592 1.224 1.00 0.00 H new ATOM 135 N PRO A 8 0.607 -0.376 -1.133 1.00 0.00 N ATOM 136 CA PRO A 8 1.710 -0.033 -2.069 1.00 0.00 C ATOM 137 C PRO A 8 2.880 0.605 -1.315 1.00 0.00 C ATOM 138 O PRO A 8 4.018 0.519 -1.733 1.00 0.00 O ATOM 139 CB PRO A 8 1.082 0.966 -3.035 1.00 0.00 C ATOM 140 CG PRO A 8 -0.047 1.578 -2.277 1.00 0.00 C ATOM 141 CD PRO A 8 -0.527 0.549 -1.288 1.00 0.00 C ATOM 0 HA PRO A 8 2.115 -0.908 -2.577 1.00 0.00 H new ATOM 0 HB2 PRO A 8 1.804 1.721 -3.346 1.00 0.00 H new ATOM 0 HB3 PRO A 8 0.728 0.471 -3.940 1.00 0.00 H new ATOM 0 HG2 PRO A 8 0.279 2.482 -1.764 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -0.852 1.868 -2.952 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -0.796 1.009 -0.337 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -1.414 0.031 -1.654 1.00 0.00 H new ATOM 149 N ILE A 9 2.614 1.245 -0.209 1.00 0.00 N ATOM 150 CA ILE A 9 3.719 1.886 0.562 1.00 0.00 C ATOM 151 C ILE A 9 4.827 0.863 0.844 1.00 0.00 C ATOM 152 O ILE A 9 5.917 0.955 0.314 1.00 0.00 O ATOM 153 CB ILE A 9 3.066 2.368 1.863 1.00 0.00 C ATOM 154 CG1 ILE A 9 2.385 3.718 1.619 1.00 0.00 C ATOM 155 CG2 ILE A 9 4.128 2.531 2.954 1.00 0.00 C ATOM 156 CD1 ILE A 9 3.391 4.701 1.017 1.00 0.00 C ATOM 0 H ILE A 9 1.683 1.352 0.194 1.00 0.00 H new ATOM 0 HA ILE A 9 4.186 2.708 0.020 1.00 0.00 H new ATOM 0 HB ILE A 9 2.329 1.632 2.185 1.00 0.00 H new ATOM 0 HG12 ILE A 9 1.537 3.592 0.946 1.00 0.00 H new ATOM 0 HG13 ILE A 9 1.992 4.113 2.556 1.00 0.00 H new ATOM 0 HG21 ILE A 9 3.655 2.874 3.874 1.00 0.00 H new ATOM 0 HG22 ILE A 9 4.617 1.573 3.132 1.00 0.00 H new ATOM 0 HG23 ILE A 9 4.870 3.263 2.633 1.00 0.00 H new ATOM 0 HD11 ILE A 9 2.904 5.661 0.845 1.00 0.00 H new ATOM 0 HD12 ILE A 9 4.225 4.836 1.706 1.00 0.00 H new ATOM 0 HD13 ILE A 9 3.763 4.308 0.071 1.00 0.00 H new ATOM 168 N LYS A 10 4.560 -0.107 1.674 1.00 0.00 N ATOM 169 CA LYS A 10 5.602 -1.129 1.986 1.00 0.00 C ATOM 170 C LYS A 10 5.972 -1.917 0.725 1.00 0.00 C ATOM 171 O LYS A 10 7.045 -2.477 0.626 1.00 0.00 O ATOM 172 CB LYS A 10 4.957 -2.049 3.023 1.00 0.00 C ATOM 173 CG LYS A 10 6.021 -2.976 3.614 1.00 0.00 C ATOM 174 CD LYS A 10 6.228 -4.174 2.684 1.00 0.00 C ATOM 175 CE LYS A 10 5.806 -5.457 3.403 1.00 0.00 C ATOM 176 NZ LYS A 10 4.633 -5.959 2.636 1.00 0.00 N ATOM 0 H LYS A 10 3.667 -0.237 2.150 1.00 0.00 H new ATOM 0 HA LYS A 10 6.522 -0.677 2.357 1.00 0.00 H new ATOM 0 HB2 LYS A 10 4.496 -1.457 3.813 1.00 0.00 H new ATOM 0 HB3 LYS A 10 4.164 -2.636 2.560 1.00 0.00 H new ATOM 0 HG2 LYS A 10 6.959 -2.435 3.742 1.00 0.00 H new ATOM 0 HG3 LYS A 10 5.712 -3.318 4.602 1.00 0.00 H new ATOM 0 HD2 LYS A 10 5.643 -4.046 1.773 1.00 0.00 H new ATOM 0 HD3 LYS A 10 7.274 -4.239 2.385 1.00 0.00 H new ATOM 0 HE2 LYS A 10 6.614 -6.188 3.412 1.00 0.00 H new ATOM 0 HE3 LYS A 10 5.543 -5.259 4.442 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 4.286 -6.839 3.069 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 3.877 -5.245 2.650 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 4.915 -6.145 1.652 1.00 0.00 H new ATOM 190 N LYS A 11 5.092 -1.966 -0.238 1.00 0.00 N ATOM 191 CA LYS A 11 5.396 -2.720 -1.488 1.00 0.00 C ATOM 192 C LYS A 11 6.456 -1.984 -2.312 1.00 0.00 C ATOM 193 O LYS A 11 7.498 -2.525 -2.627 1.00 0.00 O ATOM 194 CB LYS A 11 4.071 -2.775 -2.250 1.00 0.00 C ATOM 195 CG LYS A 11 3.927 -4.139 -2.929 1.00 0.00 C ATOM 196 CD LYS A 11 2.455 -4.557 -2.930 1.00 0.00 C ATOM 197 CE LYS A 11 2.169 -5.421 -4.160 1.00 0.00 C ATOM 198 NZ LYS A 11 1.042 -6.306 -3.754 1.00 0.00 N ATOM 0 H LYS A 11 4.176 -1.517 -0.213 1.00 0.00 H new ATOM 0 HA LYS A 11 5.791 -3.714 -1.281 1.00 0.00 H new ATOM 0 HB2 LYS A 11 3.239 -2.608 -1.566 1.00 0.00 H new ATOM 0 HB3 LYS A 11 4.035 -1.981 -2.995 1.00 0.00 H new ATOM 0 HG2 LYS A 11 4.302 -4.090 -3.951 1.00 0.00 H new ATOM 0 HG3 LYS A 11 4.527 -4.883 -2.405 1.00 0.00 H new ATOM 0 HD2 LYS A 11 2.223 -5.112 -2.021 1.00 0.00 H new ATOM 0 HD3 LYS A 11 1.816 -3.674 -2.936 1.00 0.00 H new ATOM 0 HE2 LYS A 11 1.899 -4.807 -5.020 1.00 0.00 H new ATOM 0 HE3 LYS A 11 3.045 -6.003 -4.446 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 0.788 -6.930 -4.546 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 1.330 -6.883 -2.938 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 0.220 -5.724 -3.494 1.00 0.00 H new ATOM 212 N LEU A 12 6.199 -0.755 -2.667 1.00 0.00 N ATOM 213 CA LEU A 12 7.191 0.013 -3.474 1.00 0.00 C ATOM 214 C LEU A 12 8.372 0.444 -2.601 1.00 0.00 C ATOM 215 O LEU A 12 9.460 0.681 -3.087 1.00 0.00 O ATOM 216 CB LEU A 12 6.426 1.236 -3.981 1.00 0.00 C ATOM 217 CG LEU A 12 5.726 0.892 -5.296 1.00 0.00 C ATOM 218 CD1 LEU A 12 4.268 1.352 -5.235 1.00 0.00 C ATOM 219 CD2 LEU A 12 6.435 1.602 -6.451 1.00 0.00 C ATOM 0 H LEU A 12 5.345 -0.249 -2.433 1.00 0.00 H new ATOM 0 HA LEU A 12 7.603 -0.580 -4.290 1.00 0.00 H new ATOM 0 HB2 LEU A 12 5.693 1.553 -3.239 1.00 0.00 H new ATOM 0 HB3 LEU A 12 7.111 2.071 -4.129 1.00 0.00 H new ATOM 0 HG LEU A 12 5.760 -0.186 -5.454 1.00 0.00 H new ATOM 0 HD11 LEU A 12 3.769 1.107 -6.173 1.00 0.00 H new ATOM 0 HD12 LEU A 12 3.762 0.848 -4.412 1.00 0.00 H new ATOM 0 HD13 LEU A 12 4.233 2.430 -5.077 1.00 0.00 H new ATOM 0 HD21 LEU A 12 5.937 1.357 -7.389 1.00 0.00 H new ATOM 0 HD22 LEU A 12 6.400 2.680 -6.292 1.00 0.00 H new ATOM 0 HD23 LEU A 12 7.474 1.275 -6.496 1.00 0.00 H new ATOM 231 N PHE A 13 8.169 0.551 -1.317 1.00 0.00 N ATOM 232 CA PHE A 13 9.285 0.969 -0.419 1.00 0.00 C ATOM 233 C PHE A 13 9.916 -0.255 0.250 1.00 0.00 C ATOM 234 O PHE A 13 9.336 -0.848 1.137 1.00 0.00 O ATOM 235 CB PHE A 13 8.634 1.876 0.626 1.00 0.00 C ATOM 236 CG PHE A 13 9.585 2.992 0.983 1.00 0.00 C ATOM 237 CD1 PHE A 13 10.228 3.714 -0.030 1.00 0.00 C ATOM 238 CD2 PHE A 13 9.824 3.306 2.326 1.00 0.00 C ATOM 239 CE1 PHE A 13 11.111 4.749 0.301 1.00 0.00 C ATOM 240 CE2 PHE A 13 10.706 4.341 2.657 1.00 0.00 C ATOM 241 CZ PHE A 13 11.349 5.063 1.645 1.00 0.00 C ATOM 0 H PHE A 13 7.281 0.368 -0.850 1.00 0.00 H new ATOM 0 HA PHE A 13 10.082 1.478 -0.962 1.00 0.00 H new ATOM 0 HB2 PHE A 13 7.703 2.287 0.237 1.00 0.00 H new ATOM 0 HB3 PHE A 13 8.381 1.300 1.516 1.00 0.00 H new ATOM 0 HD1 PHE A 13 10.043 3.473 -1.066 1.00 0.00 H new ATOM 0 HD2 PHE A 13 9.328 2.749 3.107 1.00 0.00 H new ATOM 0 HE1 PHE A 13 11.608 5.305 -0.480 1.00 0.00 H new ATOM 0 HE2 PHE A 13 10.890 4.583 3.693 1.00 0.00 H new ATOM 0 HZ PHE A 13 12.029 5.862 1.901 1.00 0.00 H new HETATM 251 N NH2 A 14 11.093 -0.659 -0.142 1.00 0.00 N TER 254 NH2 A 14