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+ 157:sc= -0.109 (180deg=-0.79) 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ -135:sc=-0.00504 (180deg=-0.139) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 9.697 -0.863 -2.113 1.00 0.00 N ATOM 2 CA ILE A 1 9.227 0.549 -2.022 1.00 0.00 C ATOM 3 C ILE A 1 8.486 0.776 -0.701 1.00 0.00 C ATOM 4 O ILE A 1 7.624 1.626 -0.601 1.00 0.00 O ATOM 5 CB ILE A 1 8.276 0.727 -3.205 1.00 0.00 C ATOM 6 CG1 ILE A 1 7.972 2.215 -3.394 1.00 0.00 C ATOM 7 CG2 ILE A 1 6.974 -0.028 -2.933 1.00 0.00 C ATOM 8 CD1 ILE A 1 7.924 2.541 -4.888 1.00 0.00 C ATOM 0 H1 ILE A 1 9.837 -1.119 -3.111 1.00 0.00 H new ATOM 0 H2 ILE A 1 10.596 -0.963 -1.600 1.00 0.00 H new ATOM 0 H3 ILE A 1 8.986 -1.494 -1.691 1.00 0.00 H new ATOM 0 HA ILE A 1 10.052 1.261 -2.051 1.00 0.00 H new ATOM 0 HB ILE A 1 8.742 0.332 -4.108 1.00 0.00 H new ATOM 0 HG12 ILE A 1 7.020 2.465 -2.926 1.00 0.00 H new ATOM 0 HG13 ILE A 1 8.736 2.818 -2.904 1.00 0.00 H new ATOM 0 HG21 ILE A 1 6.296 0.099 -3.777 1.00 0.00 H new ATOM 0 HG22 ILE A 1 7.189 -1.088 -2.797 1.00 0.00 H new ATOM 0 HG23 ILE A 1 6.507 0.366 -2.030 1.00 0.00 H new ATOM 0 HD11 ILE A 1 7.707 3.601 -5.022 1.00 0.00 H new ATOM 0 HD12 ILE A 1 8.887 2.307 -5.343 1.00 0.00 H new ATOM 0 HD13 ILE A 1 7.144 1.948 -5.365 1.00 0.00 H new ATOM 22 N LEU A 2 8.817 0.021 0.312 1.00 0.00 N ATOM 23 CA LEU A 2 8.135 0.189 1.628 1.00 0.00 C ATOM 24 C LEU A 2 6.625 -0.019 1.477 1.00 0.00 C ATOM 25 O LEU A 2 6.048 0.274 0.449 1.00 0.00 O ATOM 26 CB LEU A 2 8.441 1.625 2.053 1.00 0.00 C ATOM 27 CG LEU A 2 9.955 1.828 2.113 1.00 0.00 C ATOM 28 CD1 LEU A 2 10.263 3.229 2.645 1.00 0.00 C ATOM 29 CD2 LEU A 2 10.572 0.783 3.046 1.00 0.00 C ATOM 0 H LEU A 2 9.532 -0.706 0.285 1.00 0.00 H new ATOM 0 HA LEU A 2 8.480 -0.536 2.365 1.00 0.00 H new ATOM 0 HB2 LEU A 2 7.997 2.327 1.347 1.00 0.00 H new ATOM 0 HB3 LEU A 2 7.997 1.829 3.027 1.00 0.00 H new ATOM 0 HG LEU A 2 10.375 1.719 1.113 1.00 0.00 H new ATOM 0 HD11 LEU A 2 11.343 3.373 2.687 1.00 0.00 H new ATOM 0 HD12 LEU A 2 9.823 3.975 1.982 1.00 0.00 H new ATOM 0 HD13 LEU A 2 9.843 3.339 3.645 1.00 0.00 H new ATOM 0 HD21 LEU A 2 11.652 0.927 3.090 1.00 0.00 H new ATOM 0 HD22 LEU A 2 10.150 0.893 4.045 1.00 0.00 H new ATOM 0 HD23 LEU A 2 10.354 -0.216 2.668 1.00 0.00 H new ATOM 41 N GLY A 3 5.982 -0.524 2.495 1.00 0.00 N ATOM 42 CA GLY A 3 4.512 -0.751 2.410 1.00 0.00 C ATOM 43 C GLY A 3 4.168 -1.371 1.055 1.00 0.00 C ATOM 44 O GLY A 3 3.097 -1.165 0.521 1.00 0.00 O ATOM 0 H GLY A 3 6.412 -0.789 3.381 1.00 0.00 H new ATOM 0 HA2 GLY A 3 4.188 -1.410 3.216 1.00 0.00 H new ATOM 0 HA3 GLY A 3 3.980 0.192 2.536 1.00 0.00 H new ATOM 48 N LYS A 4 5.070 -2.129 0.494 1.00 0.00 N ATOM 49 CA LYS A 4 4.796 -2.762 -0.828 1.00 0.00 C ATOM 50 C LYS A 4 3.500 -3.575 -0.769 1.00 0.00 C ATOM 51 O LYS A 4 2.919 -3.909 -1.782 1.00 0.00 O ATOM 52 CB LYS A 4 5.993 -3.679 -1.083 1.00 0.00 C ATOM 53 CG LYS A 4 5.771 -4.460 -2.380 1.00 0.00 C ATOM 54 CD LYS A 4 5.375 -3.493 -3.497 1.00 0.00 C ATOM 55 CE LYS A 4 5.906 -4.014 -4.835 1.00 0.00 C ATOM 56 NZ LYS A 4 4.808 -4.860 -5.380 1.00 0.00 N ATOM 0 H LYS A 4 5.985 -2.338 0.894 1.00 0.00 H new ATOM 0 HA LYS A 4 4.671 -2.024 -1.620 1.00 0.00 H new ATOM 0 HB2 LYS A 4 6.907 -3.090 -1.153 1.00 0.00 H new ATOM 0 HB3 LYS A 4 6.121 -4.368 -0.248 1.00 0.00 H new ATOM 0 HG2 LYS A 4 6.680 -4.996 -2.654 1.00 0.00 H new ATOM 0 HG3 LYS A 4 4.990 -5.207 -2.238 1.00 0.00 H new ATOM 0 HD2 LYS A 4 4.290 -3.393 -3.538 1.00 0.00 H new ATOM 0 HD3 LYS A 4 5.779 -2.501 -3.294 1.00 0.00 H new ATOM 0 HE2 LYS A 4 6.145 -3.194 -5.511 1.00 0.00 H new ATOM 0 HE3 LYS A 4 6.820 -4.592 -4.699 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 5.097 -5.254 -6.298 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 4.607 -5.636 -4.718 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 3.953 -4.281 -5.505 1.00 0.00 H new ATOM 70 N ILE A 5 3.042 -3.896 0.411 1.00 0.00 N ATOM 71 CA ILE A 5 1.784 -4.687 0.532 1.00 0.00 C ATOM 72 C ILE A 5 0.802 -3.977 1.467 1.00 0.00 C ATOM 73 O ILE A 5 -0.168 -4.553 1.918 1.00 0.00 O ATOM 74 CB ILE A 5 2.215 -6.028 1.125 1.00 0.00 C ATOM 75 CG1 ILE A 5 2.738 -5.811 2.547 1.00 0.00 C ATOM 76 CG2 ILE A 5 3.323 -6.635 0.262 1.00 0.00 C ATOM 77 CD1 ILE A 5 2.820 -7.156 3.271 1.00 0.00 C ATOM 0 H ILE A 5 3.484 -3.645 1.295 1.00 0.00 H new ATOM 0 HA ILE A 5 1.279 -4.809 -0.426 1.00 0.00 H new ATOM 0 HB ILE A 5 1.362 -6.706 1.150 1.00 0.00 H new ATOM 0 HG12 ILE A 5 3.721 -5.342 2.517 1.00 0.00 H new ATOM 0 HG13 ILE A 5 2.078 -5.134 3.089 1.00 0.00 H new ATOM 0 HG21 ILE A 5 3.631 -7.591 0.685 1.00 0.00 H new ATOM 0 HG22 ILE A 5 2.952 -6.789 -0.751 1.00 0.00 H new ATOM 0 HG23 ILE A 5 4.177 -5.958 0.237 1.00 0.00 H new ATOM 0 HD11 ILE A 5 3.192 -7.002 4.284 1.00 0.00 H new ATOM 0 HD12 ILE A 5 1.829 -7.607 3.314 1.00 0.00 H new ATOM 0 HD13 ILE A 5 3.497 -7.819 2.732 1.00 0.00 H new ATOM 89 N TRP A 6 1.045 -2.729 1.761 1.00 0.00 N ATOM 90 CA TRP A 6 0.124 -1.983 2.666 1.00 0.00 C ATOM 91 C TRP A 6 -0.009 -0.531 2.206 1.00 0.00 C ATOM 92 O TRP A 6 -1.071 0.056 2.266 1.00 0.00 O ATOM 93 CB TRP A 6 0.779 -2.051 4.046 1.00 0.00 C ATOM 94 CG TRP A 6 0.072 -1.120 4.977 1.00 0.00 C ATOM 95 CD1 TRP A 6 0.654 -0.096 5.643 1.00 0.00 C ATOM 96 CD2 TRP A 6 -1.335 -1.107 5.355 1.00 0.00 C ATOM 97 NE1 TRP A 6 -0.306 0.544 6.406 1.00 0.00 N ATOM 98 CE2 TRP A 6 -1.548 -0.042 6.262 1.00 0.00 C ATOM 99 CE3 TRP A 6 -2.436 -1.909 5.003 1.00 0.00 C ATOM 100 CZ2 TRP A 6 -2.809 0.219 6.801 1.00 0.00 C ATOM 101 CZ3 TRP A 6 -3.706 -1.649 5.543 1.00 0.00 C ATOM 102 CH2 TRP A 6 -3.892 -0.588 6.440 1.00 0.00 C ATOM 0 H TRP A 6 1.841 -2.194 1.414 1.00 0.00 H new ATOM 0 HA TRP A 6 -0.880 -2.407 2.671 1.00 0.00 H new ATOM 0 HB2 TRP A 6 0.737 -3.070 4.431 1.00 0.00 H new ATOM 0 HB3 TRP A 6 1.833 -1.781 3.974 1.00 0.00 H new ATOM 0 HD1 TRP A 6 1.697 0.177 5.588 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -0.119 1.350 7.002 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -2.304 -2.730 4.313 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -2.947 1.038 7.491 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -4.545 -2.270 5.265 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -4.871 -0.394 6.852 1.00 0.00 H new ATOM 113 N LYS A 7 1.061 0.052 1.746 1.00 0.00 N ATOM 114 CA LYS A 7 0.998 1.466 1.279 1.00 0.00 C ATOM 115 C LYS A 7 -0.034 1.604 0.154 1.00 0.00 C ATOM 116 O LYS A 7 -0.767 2.572 0.102 1.00 0.00 O ATOM 117 CB LYS A 7 2.409 1.780 0.774 1.00 0.00 C ATOM 118 CG LYS A 7 2.369 2.998 -0.154 1.00 0.00 C ATOM 119 CD LYS A 7 3.736 3.684 -0.153 1.00 0.00 C ATOM 120 CE LYS A 7 3.546 5.202 -0.112 1.00 0.00 C ATOM 121 NZ LYS A 7 4.852 5.740 0.360 1.00 0.00 N ATOM 0 H LYS A 7 1.978 -0.389 1.673 1.00 0.00 H new ATOM 0 HA LYS A 7 0.693 2.153 2.068 1.00 0.00 H new ATOM 0 HB2 LYS A 7 3.072 1.975 1.617 1.00 0.00 H new ATOM 0 HB3 LYS A 7 2.815 0.919 0.242 1.00 0.00 H new ATOM 0 HG2 LYS A 7 2.106 2.689 -1.166 1.00 0.00 H new ATOM 0 HG3 LYS A 7 1.600 3.696 0.177 1.00 0.00 H new ATOM 0 HD2 LYS A 7 4.318 3.356 0.708 1.00 0.00 H new ATOM 0 HD3 LYS A 7 4.297 3.401 -1.044 1.00 0.00 H new ATOM 0 HE2 LYS A 7 3.290 5.595 -1.096 1.00 0.00 H new ATOM 0 HE3 LYS A 7 2.737 5.481 0.563 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 4.801 6.777 0.414 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 5.066 5.354 1.302 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 5.602 5.465 -0.306 1.00 0.00 H new ATOM 135 N PRO A 8 -0.060 0.624 -0.710 1.00 0.00 N ATOM 136 CA PRO A 8 -1.040 0.682 -1.828 1.00 0.00 C ATOM 137 C PRO A 8 -2.383 0.096 -1.385 1.00 0.00 C ATOM 138 O PRO A 8 -3.427 0.682 -1.595 1.00 0.00 O ATOM 139 CB PRO A 8 -0.411 -0.176 -2.920 1.00 0.00 C ATOM 140 CG PRO A 8 0.490 -1.115 -2.193 1.00 0.00 C ATOM 141 CD PRO A 8 0.975 -0.390 -0.968 1.00 0.00 C ATOM 0 HA PRO A 8 -1.240 1.700 -2.163 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -1.170 -0.715 -3.487 1.00 0.00 H new ATOM 0 HB3 PRO A 8 0.145 0.434 -3.632 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -0.042 -2.026 -1.918 1.00 0.00 H new ATOM 0 HG3 PRO A 8 1.328 -1.413 -2.823 1.00 0.00 H new ATOM 0 HD2 PRO A 8 1.086 -1.069 -0.122 1.00 0.00 H new ATOM 0 HD3 PRO A 8 1.949 0.070 -1.138 1.00 0.00 H new ATOM 149 N ILE A 9 -2.364 -1.055 -0.772 1.00 0.00 N ATOM 150 CA ILE A 9 -3.638 -1.679 -0.313 1.00 0.00 C ATOM 151 C ILE A 9 -4.455 -0.672 0.501 1.00 0.00 C ATOM 152 O ILE A 9 -5.662 -0.773 0.599 1.00 0.00 O ATOM 153 CB ILE A 9 -3.208 -2.860 0.560 1.00 0.00 C ATOM 154 CG1 ILE A 9 -2.758 -4.016 -0.336 1.00 0.00 C ATOM 155 CG2 ILE A 9 -4.385 -3.317 1.424 1.00 0.00 C ATOM 156 CD1 ILE A 9 -1.265 -3.877 -0.639 1.00 0.00 C ATOM 0 H ILE A 9 -1.521 -1.591 -0.569 1.00 0.00 H new ATOM 0 HA ILE A 9 -4.268 -1.997 -1.144 1.00 0.00 H new ATOM 0 HB ILE A 9 -2.384 -2.552 1.204 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -2.953 -4.969 0.157 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -3.330 -4.014 -1.264 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -4.076 -4.158 2.045 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -4.709 -2.495 2.062 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -5.210 -3.624 0.782 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -0.945 -4.701 -1.277 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -1.084 -2.931 -1.149 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -0.701 -3.900 0.293 1.00 0.00 H new ATOM 168 N LYS A 10 -3.808 0.300 1.083 1.00 0.00 N ATOM 169 CA LYS A 10 -4.550 1.312 1.888 1.00 0.00 C ATOM 170 C LYS A 10 -5.201 2.344 0.965 1.00 0.00 C ATOM 171 O LYS A 10 -6.229 2.912 1.277 1.00 0.00 O ATOM 172 CB LYS A 10 -3.490 1.973 2.770 1.00 0.00 C ATOM 173 CG LYS A 10 -4.143 3.062 3.624 1.00 0.00 C ATOM 174 CD LYS A 10 -3.875 4.432 2.999 1.00 0.00 C ATOM 175 CE LYS A 10 -3.383 5.398 4.078 1.00 0.00 C ATOM 176 NZ LYS A 10 -2.354 6.237 3.403 1.00 0.00 N ATOM 0 H LYS A 10 -2.798 0.438 1.036 1.00 0.00 H new ATOM 0 HA LYS A 10 -5.349 0.865 2.479 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -3.018 1.228 3.410 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -2.704 2.404 2.151 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -5.217 2.887 3.696 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -3.746 3.030 4.639 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -3.130 4.343 2.208 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -4.784 4.817 2.538 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -4.200 6.009 4.463 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -2.960 4.860 4.926 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -1.969 6.926 4.080 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -1.586 5.629 3.053 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -2.788 6.742 2.604 1.00 0.00 H new ATOM 190 N LYS A 11 -4.610 2.589 -0.171 1.00 0.00 N ATOM 191 CA LYS A 11 -5.192 3.584 -1.118 1.00 0.00 C ATOM 192 C LYS A 11 -6.240 2.912 -2.011 1.00 0.00 C ATOM 193 O LYS A 11 -7.251 3.497 -2.345 1.00 0.00 O ATOM 194 CB LYS A 11 -4.009 4.073 -1.954 1.00 0.00 C ATOM 195 CG LYS A 11 -4.181 5.562 -2.260 1.00 0.00 C ATOM 196 CD LYS A 11 -3.551 5.880 -3.618 1.00 0.00 C ATOM 197 CE LYS A 11 -4.555 5.572 -4.732 1.00 0.00 C ATOM 198 NZ LYS A 11 -5.448 6.763 -4.784 1.00 0.00 N ATOM 0 H LYS A 11 -3.748 2.143 -0.486 1.00 0.00 H new ATOM 0 HA LYS A 11 -5.692 4.403 -0.602 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -3.076 3.907 -1.415 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -3.947 3.505 -2.882 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -5.239 5.823 -2.268 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -3.711 6.161 -1.480 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -3.258 6.929 -3.658 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -2.645 5.290 -3.757 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -4.051 5.414 -5.686 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -5.119 4.665 -4.516 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -6.438 6.452 -4.849 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -5.319 7.331 -3.923 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -5.211 7.339 -5.617 1.00 0.00 H new ATOM 212 N LEU A 12 -6.005 1.688 -2.399 1.00 0.00 N ATOM 213 CA LEU A 12 -6.986 0.981 -3.269 1.00 0.00 C ATOM 214 C LEU A 12 -8.267 0.680 -2.487 1.00 0.00 C ATOM 215 O LEU A 12 -9.322 0.482 -3.056 1.00 0.00 O ATOM 216 CB LEU A 12 -6.288 -0.318 -3.674 1.00 0.00 C ATOM 217 CG LEU A 12 -4.920 0.005 -4.277 1.00 0.00 C ATOM 218 CD1 LEU A 12 -4.330 -1.256 -4.910 1.00 0.00 C ATOM 219 CD2 LEU A 12 -5.080 1.086 -5.349 1.00 0.00 C ATOM 0 H LEU A 12 -5.176 1.148 -2.151 1.00 0.00 H new ATOM 0 HA LEU A 12 -7.276 1.577 -4.134 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -6.171 -0.966 -2.806 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -6.897 -0.861 -4.397 1.00 0.00 H new ATOM 0 HG LEU A 12 -4.253 0.364 -3.493 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -3.355 -1.025 -5.340 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -4.218 -2.027 -4.148 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -4.996 -1.615 -5.694 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -4.106 1.318 -5.780 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -5.747 0.726 -6.132 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -5.501 1.985 -4.899 1.00 0.00 H new ATOM 231 N PHE A 13 -8.184 0.645 -1.185 1.00 0.00 N ATOM 232 CA PHE A 13 -9.397 0.358 -0.367 1.00 0.00 C ATOM 233 C PHE A 13 -10.118 1.661 -0.015 1.00 0.00 C ATOM 234 O PHE A 13 -10.099 2.610 -0.774 1.00 0.00 O ATOM 235 CB PHE A 13 -8.869 -0.322 0.896 1.00 0.00 C ATOM 236 CG PHE A 13 -9.607 -1.621 1.116 1.00 0.00 C ATOM 237 CD1 PHE A 13 -11.000 -1.620 1.253 1.00 0.00 C ATOM 238 CD2 PHE A 13 -8.897 -2.826 1.183 1.00 0.00 C ATOM 239 CE1 PHE A 13 -11.684 -2.824 1.456 1.00 0.00 C ATOM 240 CE2 PHE A 13 -9.581 -4.030 1.387 1.00 0.00 C ATOM 241 CZ PHE A 13 -10.974 -4.029 1.523 1.00 0.00 C ATOM 0 H PHE A 13 -7.329 0.803 -0.652 1.00 0.00 H new ATOM 0 HA PHE A 13 -10.115 -0.268 -0.897 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -7.800 -0.511 0.800 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -9.001 0.334 1.757 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -11.547 -0.690 1.202 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -7.822 -2.826 1.077 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -12.759 -2.824 1.561 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -9.034 -4.960 1.439 1.00 0.00 H new ATOM 0 HZ PHE A 13 -11.502 -4.958 1.680 1.00 0.00 H new HETATM 251 N NH2 A 14 -10.760 1.749 1.118 1.00 0.00 N TER 254 NH2 A 14