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+ 137:sc= -0.959 (180deg=-1.94!) USER MOD Single : A 4 LYS NZ :NH3+ -121:sc=-0.00775 (180deg=-0.154) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ -135:sc= 0 (180deg=-1.26) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 -7.266 3.810 -4.592 1.00 0.00 N ATOM 2 CA ILE A 1 -6.061 3.282 -3.888 1.00 0.00 C ATOM 3 C ILE A 1 -6.093 1.751 -3.861 1.00 0.00 C ATOM 4 O ILE A 1 -6.633 1.148 -2.955 1.00 0.00 O ATOM 5 CB ILE A 1 -6.153 3.845 -2.470 1.00 0.00 C ATOM 6 CG1 ILE A 1 -7.559 3.604 -1.917 1.00 0.00 C ATOM 7 CG2 ILE A 1 -5.868 5.348 -2.499 1.00 0.00 C ATOM 8 CD1 ILE A 1 -7.478 3.345 -0.411 1.00 0.00 C ATOM 0 H1 ILE A 1 -7.649 4.620 -4.065 1.00 0.00 H new ATOM 0 H2 ILE A 1 -7.002 4.114 -5.551 1.00 0.00 H new ATOM 0 H3 ILE A 1 -7.988 3.064 -4.652 1.00 0.00 H new ATOM 0 HA ILE A 1 -5.134 3.572 -4.382 1.00 0.00 H new ATOM 0 HB ILE A 1 -5.421 3.348 -1.833 1.00 0.00 H new ATOM 0 HG12 ILE A 1 -8.192 4.469 -2.114 1.00 0.00 H new ATOM 0 HG13 ILE A 1 -8.018 2.752 -2.419 1.00 0.00 H new ATOM 0 HG21 ILE A 1 -5.933 5.750 -1.488 1.00 0.00 H new ATOM 0 HG22 ILE A 1 -4.867 5.521 -2.894 1.00 0.00 H new ATOM 0 HG23 ILE A 1 -6.600 5.845 -3.135 1.00 0.00 H new ATOM 0 HD11 ILE A 1 -8.480 3.173 -0.017 1.00 0.00 H new ATOM 0 HD12 ILE A 1 -6.860 2.467 -0.226 1.00 0.00 H new ATOM 0 HD13 ILE A 1 -7.037 4.210 0.084 1.00 0.00 H new ATOM 22 N LEU A 2 -5.518 1.119 -4.847 1.00 0.00 N ATOM 23 CA LEU A 2 -5.516 -0.372 -4.876 1.00 0.00 C ATOM 24 C LEU A 2 -4.842 -0.925 -3.618 1.00 0.00 C ATOM 25 O LEU A 2 -4.025 -0.270 -3.000 1.00 0.00 O ATOM 26 CB LEU A 2 -4.711 -0.741 -6.123 1.00 0.00 C ATOM 27 CG LEU A 2 -5.447 -0.246 -7.369 1.00 0.00 C ATOM 28 CD1 LEU A 2 -4.642 -0.611 -8.617 1.00 0.00 C ATOM 29 CD2 LEU A 2 -6.826 -0.906 -7.441 1.00 0.00 C ATOM 0 H LEU A 2 -5.050 1.569 -5.633 1.00 0.00 H new ATOM 0 HA LEU A 2 -6.524 -0.787 -4.903 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -3.718 -0.295 -6.073 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -4.573 -1.821 -6.174 1.00 0.00 H new ATOM 0 HG LEU A 2 -5.563 0.837 -7.316 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -5.167 -0.258 -9.505 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -3.659 -0.142 -8.566 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -4.525 -1.693 -8.671 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -7.352 -0.554 -8.329 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -6.709 -1.988 -7.494 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -7.401 -0.646 -6.552 1.00 0.00 H new ATOM 41 N GLY A 3 -5.177 -2.126 -3.232 1.00 0.00 N ATOM 42 CA GLY A 3 -4.556 -2.718 -2.014 1.00 0.00 C ATOM 43 C GLY A 3 -4.697 -1.744 -0.843 1.00 0.00 C ATOM 44 O GLY A 3 -3.843 -0.913 -0.608 1.00 0.00 O ATOM 0 H GLY A 3 -5.854 -2.723 -3.708 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -5.037 -3.666 -1.772 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -3.503 -2.932 -2.197 1.00 0.00 H new ATOM 48 N LYS A 4 -5.770 -1.839 -0.108 1.00 0.00 N ATOM 49 CA LYS A 4 -5.967 -0.917 1.048 1.00 0.00 C ATOM 50 C LYS A 4 -5.066 -1.333 2.214 1.00 0.00 C ATOM 51 O LYS A 4 -5.013 -0.675 3.235 1.00 0.00 O ATOM 52 CB LYS A 4 -7.440 -1.067 1.428 1.00 0.00 C ATOM 53 CG LYS A 4 -8.279 -0.072 0.624 1.00 0.00 C ATOM 54 CD LYS A 4 -9.756 -0.462 0.711 1.00 0.00 C ATOM 55 CE LYS A 4 -10.626 0.783 0.523 1.00 0.00 C ATOM 56 NZ LYS A 4 -10.467 1.150 -0.912 1.00 0.00 N ATOM 0 H LYS A 4 -6.519 -2.515 -0.257 1.00 0.00 H new ATOM 0 HA LYS A 4 -5.713 0.114 0.803 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -7.776 -2.085 1.230 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -7.571 -0.890 2.496 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -8.135 0.937 1.010 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -7.955 -0.064 -0.417 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -9.993 -1.203 -0.053 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -9.965 -0.922 1.677 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -11.669 0.576 0.765 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -10.302 1.593 1.176 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -10.086 2.115 -0.983 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -9.812 0.485 -1.370 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -11.392 1.107 -1.386 1.00 0.00 H new ATOM 70 N ILE A 5 -4.359 -2.420 2.072 1.00 0.00 N ATOM 71 CA ILE A 5 -3.464 -2.877 3.174 1.00 0.00 C ATOM 72 C ILE A 5 -2.112 -3.320 2.608 1.00 0.00 C ATOM 73 O ILE A 5 -1.266 -3.825 3.318 1.00 0.00 O ATOM 74 CB ILE A 5 -4.192 -4.059 3.811 1.00 0.00 C ATOM 75 CG1 ILE A 5 -3.510 -4.425 5.132 1.00 0.00 C ATOM 76 CG2 ILE A 5 -4.143 -5.260 2.865 1.00 0.00 C ATOM 77 CD1 ILE A 5 -4.152 -3.637 6.274 1.00 0.00 C ATOM 0 H ILE A 5 -4.362 -3.012 1.241 1.00 0.00 H new ATOM 0 HA ILE A 5 -3.262 -2.086 3.896 1.00 0.00 H new ATOM 0 HB ILE A 5 -5.231 -3.787 3.999 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -3.603 -5.495 5.317 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -2.444 -4.203 5.077 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -4.663 -6.103 3.320 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -4.627 -5.001 1.923 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -3.105 -5.533 2.677 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -3.666 -3.898 7.214 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -4.036 -2.569 6.090 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -5.213 -3.881 6.334 1.00 0.00 H new ATOM 89 N TRP A 6 -1.903 -3.135 1.333 1.00 0.00 N ATOM 90 CA TRP A 6 -0.606 -3.546 0.723 1.00 0.00 C ATOM 91 C TRP A 6 0.018 -2.372 -0.033 1.00 0.00 C ATOM 92 O TRP A 6 1.204 -2.120 0.057 1.00 0.00 O ATOM 93 CB TRP A 6 -0.963 -4.677 -0.242 1.00 0.00 C ATOM 94 CG TRP A 6 0.261 -5.096 -0.991 1.00 0.00 C ATOM 95 CD1 TRP A 6 0.379 -5.111 -2.339 1.00 0.00 C ATOM 96 CD2 TRP A 6 1.536 -5.560 -0.463 1.00 0.00 C ATOM 97 NE1 TRP A 6 1.647 -5.554 -2.671 1.00 0.00 N ATOM 98 CE2 TRP A 6 2.398 -5.844 -1.549 1.00 0.00 C ATOM 99 CE3 TRP A 6 2.025 -5.760 0.841 1.00 0.00 C ATOM 100 CZ2 TRP A 6 3.698 -6.310 -1.350 1.00 0.00 C ATOM 101 CZ3 TRP A 6 3.333 -6.229 1.045 1.00 0.00 C ATOM 102 CH2 TRP A 6 4.168 -6.504 -0.048 1.00 0.00 C ATOM 0 H TRP A 6 -2.574 -2.717 0.688 1.00 0.00 H new ATOM 0 HA TRP A 6 0.120 -3.863 1.471 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -1.373 -5.524 0.309 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -1.733 -4.346 -0.938 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -0.390 -4.824 -3.041 1.00 0.00 H new ATOM 0 HE1 TRP A 6 1.986 -5.654 -3.628 1.00 0.00 H new ATOM 0 HE3 TRP A 6 1.391 -5.552 1.690 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 4.336 -6.519 -2.196 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 3.698 -6.379 2.050 1.00 0.00 H new ATOM 0 HH2 TRP A 6 5.173 -6.865 0.116 1.00 0.00 H new ATOM 113 N LYS A 7 -0.773 -1.652 -0.775 1.00 0.00 N ATOM 114 CA LYS A 7 -0.232 -0.491 -1.539 1.00 0.00 C ATOM 115 C LYS A 7 0.472 0.488 -0.592 1.00 0.00 C ATOM 116 O LYS A 7 1.544 0.974 -0.892 1.00 0.00 O ATOM 117 CB LYS A 7 -1.456 0.163 -2.184 1.00 0.00 C ATOM 118 CG LYS A 7 -1.100 1.580 -2.642 1.00 0.00 C ATOM 119 CD LYS A 7 -1.920 1.937 -3.883 1.00 0.00 C ATOM 120 CE LYS A 7 -1.037 2.689 -4.881 1.00 0.00 C ATOM 121 NZ LYS A 7 -1.957 3.094 -5.979 1.00 0.00 N ATOM 0 H LYS A 7 -1.773 -1.816 -0.887 1.00 0.00 H new ATOM 0 HA LYS A 7 0.506 -0.793 -2.282 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -1.793 -0.431 -3.034 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -2.281 0.197 -1.472 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -1.301 2.293 -1.843 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -0.035 1.644 -2.866 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -2.316 1.032 -4.343 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -2.775 2.552 -3.602 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -0.569 3.557 -4.418 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -0.233 2.054 -5.253 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -1.424 3.616 -6.704 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -2.383 2.246 -6.406 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -2.708 3.703 -5.596 1.00 0.00 H new ATOM 135 N PRO A 8 -0.157 0.747 0.525 1.00 0.00 N ATOM 136 CA PRO A 8 0.468 1.689 1.492 1.00 0.00 C ATOM 137 C PRO A 8 1.592 0.994 2.268 1.00 0.00 C ATOM 138 O PRO A 8 2.624 1.575 2.536 1.00 0.00 O ATOM 139 CB PRO A 8 -0.674 2.080 2.424 1.00 0.00 C ATOM 140 CG PRO A 8 -1.638 0.947 2.342 1.00 0.00 C ATOM 141 CD PRO A 8 -1.509 0.363 0.962 1.00 0.00 C ATOM 0 HA PRO A 8 0.921 2.553 1.006 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -0.320 2.225 3.445 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -1.137 3.016 2.112 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -1.417 0.197 3.101 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -2.656 1.292 2.522 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -1.629 -0.720 0.977 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -2.271 0.759 0.290 1.00 0.00 H new ATOM 149 N ILE A 9 1.402 -0.247 2.627 1.00 0.00 N ATOM 150 CA ILE A 9 2.465 -0.972 3.381 1.00 0.00 C ATOM 151 C ILE A 9 3.682 -1.202 2.480 1.00 0.00 C ATOM 152 O ILE A 9 4.755 -1.537 2.942 1.00 0.00 O ATOM 153 CB ILE A 9 1.830 -2.306 3.783 1.00 0.00 C ATOM 154 CG1 ILE A 9 0.907 -2.088 4.984 1.00 0.00 C ATOM 155 CG2 ILE A 9 2.926 -3.305 4.163 1.00 0.00 C ATOM 156 CD1 ILE A 9 -0.293 -1.240 4.560 1.00 0.00 C ATOM 0 H ILE A 9 0.560 -0.789 2.432 1.00 0.00 H new ATOM 0 HA ILE A 9 2.813 -0.413 4.250 1.00 0.00 H new ATOM 0 HB ILE A 9 1.256 -2.699 2.944 1.00 0.00 H new ATOM 0 HG12 ILE A 9 0.568 -3.048 5.374 1.00 0.00 H new ATOM 0 HG13 ILE A 9 1.450 -1.592 5.788 1.00 0.00 H new ATOM 0 HG21 ILE A 9 2.471 -4.253 4.449 1.00 0.00 H new ATOM 0 HG22 ILE A 9 3.587 -3.462 3.310 1.00 0.00 H new ATOM 0 HG23 ILE A 9 3.502 -2.912 5.001 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -0.950 -1.085 5.416 1.00 0.00 H new ATOM 0 HD12 ILE A 9 0.055 -0.275 4.191 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -0.841 -1.754 3.770 1.00 0.00 H new ATOM 168 N LYS A 10 3.523 -1.023 1.197 1.00 0.00 N ATOM 169 CA LYS A 10 4.670 -1.230 0.268 1.00 0.00 C ATOM 170 C LYS A 10 5.536 0.032 0.208 1.00 0.00 C ATOM 171 O LYS A 10 6.717 -0.026 -0.072 1.00 0.00 O ATOM 172 CB LYS A 10 4.032 -1.507 -1.093 1.00 0.00 C ATOM 173 CG LYS A 10 5.128 -1.782 -2.124 1.00 0.00 C ATOM 174 CD LYS A 10 5.536 -0.471 -2.797 1.00 0.00 C ATOM 175 CE LYS A 10 5.608 -0.675 -4.312 1.00 0.00 C ATOM 176 NZ LYS A 10 6.607 0.322 -4.786 1.00 0.00 N ATOM 0 H LYS A 10 2.649 -0.743 0.752 1.00 0.00 H new ATOM 0 HA LYS A 10 5.319 -2.046 0.588 1.00 0.00 H new ATOM 0 HB2 LYS A 10 3.360 -2.362 -1.024 1.00 0.00 H new ATOM 0 HB3 LYS A 10 3.430 -0.653 -1.405 1.00 0.00 H new ATOM 0 HG2 LYS A 10 5.991 -2.239 -1.640 1.00 0.00 H new ATOM 0 HG3 LYS A 10 4.770 -2.490 -2.871 1.00 0.00 H new ATOM 0 HD2 LYS A 10 4.816 0.312 -2.559 1.00 0.00 H new ATOM 0 HD3 LYS A 10 6.503 -0.141 -2.418 1.00 0.00 H new ATOM 0 HE2 LYS A 10 5.916 -1.691 -4.560 1.00 0.00 H new ATOM 0 HE3 LYS A 10 4.636 -0.513 -4.779 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 6.244 0.801 -5.635 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 6.778 1.024 -4.038 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 7.498 -0.162 -5.017 1.00 0.00 H new ATOM 190 N LYS A 11 4.956 1.171 0.468 1.00 0.00 N ATOM 191 CA LYS A 11 5.744 2.436 0.427 1.00 0.00 C ATOM 192 C LYS A 11 6.012 2.938 1.848 1.00 0.00 C ATOM 193 O LYS A 11 6.993 3.607 2.107 1.00 0.00 O ATOM 194 CB LYS A 11 4.862 3.427 -0.333 1.00 0.00 C ATOM 195 CG LYS A 11 5.512 3.764 -1.676 1.00 0.00 C ATOM 196 CD LYS A 11 4.429 4.157 -2.683 1.00 0.00 C ATOM 197 CE LYS A 11 4.736 3.519 -4.039 1.00 0.00 C ATOM 198 NZ LYS A 11 5.567 4.524 -4.757 1.00 0.00 N ATOM 0 H LYS A 11 3.971 1.281 0.707 1.00 0.00 H new ATOM 0 HA LYS A 11 6.714 2.303 -0.051 1.00 0.00 H new ATOM 0 HB2 LYS A 11 3.872 3.000 -0.493 1.00 0.00 H new ATOM 0 HB3 LYS A 11 4.726 4.335 0.255 1.00 0.00 H new ATOM 0 HG2 LYS A 11 6.223 4.581 -1.553 1.00 0.00 H new ATOM 0 HG3 LYS A 11 6.073 2.906 -2.046 1.00 0.00 H new ATOM 0 HD2 LYS A 11 3.452 3.830 -2.328 1.00 0.00 H new ATOM 0 HD3 LYS A 11 4.385 5.242 -2.781 1.00 0.00 H new ATOM 0 HE2 LYS A 11 5.271 2.577 -3.920 1.00 0.00 H new ATOM 0 HE3 LYS A 11 3.821 3.299 -4.588 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 5.818 4.158 -5.698 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 5.029 5.408 -4.861 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 6.435 4.709 -4.214 1.00 0.00 H new ATOM 212 N LEU A 12 5.147 2.620 2.772 1.00 0.00 N ATOM 213 CA LEU A 12 5.351 3.078 4.176 1.00 0.00 C ATOM 214 C LEU A 12 6.226 2.079 4.937 1.00 0.00 C ATOM 215 O LEU A 12 6.678 2.344 6.033 1.00 0.00 O ATOM 216 CB LEU A 12 3.948 3.132 4.781 1.00 0.00 C ATOM 217 CG LEU A 12 3.221 4.378 4.276 1.00 0.00 C ATOM 218 CD1 LEU A 12 1.722 4.242 4.548 1.00 0.00 C ATOM 219 CD2 LEU A 12 3.760 5.611 5.004 1.00 0.00 C ATOM 0 H LEU A 12 4.307 2.063 2.615 1.00 0.00 H new ATOM 0 HA LEU A 12 5.855 4.043 4.227 1.00 0.00 H new ATOM 0 HB2 LEU A 12 3.389 2.237 4.509 1.00 0.00 H new ATOM 0 HB3 LEU A 12 4.010 3.151 5.869 1.00 0.00 H new ATOM 0 HG LEU A 12 3.387 4.485 3.204 1.00 0.00 H new ATOM 0 HD11 LEU A 12 1.205 5.131 4.187 1.00 0.00 H new ATOM 0 HD12 LEU A 12 1.337 3.363 4.031 1.00 0.00 H new ATOM 0 HD13 LEU A 12 1.555 4.135 5.620 1.00 0.00 H new ATOM 0 HD21 LEU A 12 3.243 6.501 4.645 1.00 0.00 H new ATOM 0 HD22 LEU A 12 3.594 5.502 6.076 1.00 0.00 H new ATOM 0 HD23 LEU A 12 4.828 5.710 4.811 1.00 0.00 H new ATOM 231 N PHE A 13 6.466 0.931 4.364 1.00 0.00 N ATOM 232 CA PHE A 13 7.311 -0.086 5.053 1.00 0.00 C ATOM 233 C PHE A 13 8.522 0.585 5.709 1.00 0.00 C ATOM 234 O PHE A 13 8.976 1.621 5.267 1.00 0.00 O ATOM 235 CB PHE A 13 7.756 -1.046 3.947 1.00 0.00 C ATOM 236 CG PHE A 13 8.828 -0.394 3.106 1.00 0.00 C ATOM 237 CD1 PHE A 13 8.535 0.757 2.365 1.00 0.00 C ATOM 238 CD2 PHE A 13 10.116 -0.943 3.066 1.00 0.00 C ATOM 239 CE1 PHE A 13 9.530 1.360 1.585 1.00 0.00 C ATOM 240 CE2 PHE A 13 11.110 -0.341 2.286 1.00 0.00 C ATOM 241 CZ PHE A 13 10.817 0.811 1.546 1.00 0.00 C ATOM 0 H PHE A 13 6.113 0.653 3.448 1.00 0.00 H new ATOM 0 HA PHE A 13 6.771 -0.603 5.846 1.00 0.00 H new ATOM 0 HB2 PHE A 13 8.135 -1.969 4.385 1.00 0.00 H new ATOM 0 HB3 PHE A 13 6.904 -1.316 3.322 1.00 0.00 H new ATOM 0 HD1 PHE A 13 7.542 1.180 2.395 1.00 0.00 H new ATOM 0 HD2 PHE A 13 10.342 -1.831 3.637 1.00 0.00 H new ATOM 0 HE1 PHE A 13 9.304 2.248 1.014 1.00 0.00 H new ATOM 0 HE2 PHE A 13 12.103 -0.765 2.255 1.00 0.00 H new ATOM 0 HZ PHE A 13 11.584 1.276 0.945 1.00 0.00 H new HETATM 251 N NH2 A 14 9.068 0.031 6.757 1.00 0.00 N TER 254 NH2 A 14