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+ 171:sc= -1.06 (180deg=-1.31) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ -117:sc= -0.904 (180deg=-2.37!) 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 -12.453 0.956 -0.498 1.00 0.00 N ATOM 2 CA ILE A 1 -11.413 -0.105 -0.360 1.00 0.00 C ATOM 3 C ILE A 1 -10.015 0.520 -0.359 1.00 0.00 C ATOM 4 O ILE A 1 -9.063 -0.068 0.115 1.00 0.00 O ATOM 5 CB ILE A 1 -11.593 -1.007 -1.581 1.00 0.00 C ATOM 6 CG1 ILE A 1 -10.619 -2.184 -1.489 1.00 0.00 C ATOM 7 CG2 ILE A 1 -11.306 -0.211 -2.856 1.00 0.00 C ATOM 8 CD1 ILE A 1 -11.271 -3.436 -2.079 1.00 0.00 C ATOM 0 H1 ILE A 1 -13.382 0.514 -0.650 1.00 0.00 H new ATOM 0 H2 ILE A 1 -12.481 1.530 0.369 1.00 0.00 H new ATOM 0 H3 ILE A 1 -12.222 1.565 -1.309 1.00 0.00 H new ATOM 0 HA ILE A 1 -11.516 -0.659 0.573 1.00 0.00 H new ATOM 0 HB ILE A 1 -12.617 -1.378 -1.609 1.00 0.00 H new ATOM 0 HG12 ILE A 1 -9.700 -1.952 -2.028 1.00 0.00 H new ATOM 0 HG13 ILE A 1 -10.343 -2.361 -0.449 1.00 0.00 H new ATOM 0 HG21 ILE A 1 -11.435 -0.857 -3.725 1.00 0.00 H new ATOM 0 HG22 ILE A 1 -11.996 0.630 -2.923 1.00 0.00 H new ATOM 0 HG23 ILE A 1 -10.282 0.161 -2.830 1.00 0.00 H new ATOM 0 HD11 ILE A 1 -10.576 -4.273 -2.013 1.00 0.00 H new ATOM 0 HD12 ILE A 1 -12.177 -3.671 -1.521 1.00 0.00 H new ATOM 0 HD13 ILE A 1 -11.524 -3.256 -3.124 1.00 0.00 H new ATOM 22 N LEU A 2 -9.884 1.706 -0.886 1.00 0.00 N ATOM 23 CA LEU A 2 -8.546 2.364 -0.914 1.00 0.00 C ATOM 24 C LEU A 2 -7.545 1.494 -1.679 1.00 0.00 C ATOM 25 O LEU A 2 -7.330 1.670 -2.861 1.00 0.00 O ATOM 26 CB LEU A 2 -8.135 2.491 0.553 1.00 0.00 C ATOM 27 CG LEU A 2 -8.547 3.865 1.083 1.00 0.00 C ATOM 28 CD1 LEU A 2 -9.778 3.719 1.980 1.00 0.00 C ATOM 29 CD2 LEU A 2 -7.395 4.463 1.893 1.00 0.00 C ATOM 0 H LEU A 2 -10.644 2.248 -1.298 1.00 0.00 H new ATOM 0 HA LEU A 2 -8.573 3.332 -1.414 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -8.607 1.706 1.143 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -7.057 2.360 0.652 1.00 0.00 H new ATOM 0 HG LEU A 2 -8.784 4.521 0.246 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -10.071 4.699 2.358 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -10.599 3.291 1.404 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -9.542 3.063 2.818 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -7.687 5.443 2.272 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -7.159 3.806 2.730 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -6.517 4.567 1.255 1.00 0.00 H new ATOM 41 N GLY A 3 -6.933 0.556 -1.011 1.00 0.00 N ATOM 42 CA GLY A 3 -5.947 -0.326 -1.699 1.00 0.00 C ATOM 43 C GLY A 3 -5.038 -0.985 -0.660 1.00 0.00 C ATOM 44 O GLY A 3 -4.153 -0.360 -0.110 1.00 0.00 O ATOM 0 H GLY A 3 -7.072 0.362 -0.019 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -6.468 -1.089 -2.278 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -5.351 0.256 -2.402 1.00 0.00 H new ATOM 48 N LYS A 4 -5.248 -2.244 -0.387 1.00 0.00 N ATOM 49 CA LYS A 4 -4.394 -2.942 0.617 1.00 0.00 C ATOM 50 C LYS A 4 -3.097 -3.426 -0.038 1.00 0.00 C ATOM 51 O LYS A 4 -2.339 -4.176 0.545 1.00 0.00 O ATOM 52 CB LYS A 4 -5.231 -4.130 1.092 1.00 0.00 C ATOM 53 CG LYS A 4 -6.563 -3.627 1.651 1.00 0.00 C ATOM 54 CD LYS A 4 -6.307 -2.793 2.908 1.00 0.00 C ATOM 55 CE LYS A 4 -7.619 -2.608 3.674 1.00 0.00 C ATOM 56 NZ LYS A 4 -7.793 -1.133 3.787 1.00 0.00 N ATOM 0 H LYS A 4 -5.973 -2.819 -0.815 1.00 0.00 H new ATOM 0 HA LYS A 4 -4.109 -2.289 1.442 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -5.408 -4.817 0.265 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -4.690 -4.686 1.858 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -7.080 -3.027 0.902 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -7.212 -4.470 1.887 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -5.570 -3.287 3.541 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -5.893 -1.822 2.635 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -8.454 -3.065 3.143 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -7.572 -3.077 4.657 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -8.673 -0.926 4.301 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -6.986 -0.727 4.303 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -7.841 -0.715 2.836 1.00 0.00 H new ATOM 70 N ILE A 5 -2.838 -3.004 -1.245 1.00 0.00 N ATOM 71 CA ILE A 5 -1.591 -3.442 -1.935 1.00 0.00 C ATOM 72 C ILE A 5 -0.771 -2.225 -2.371 1.00 0.00 C ATOM 73 O ILE A 5 0.402 -2.329 -2.666 1.00 0.00 O ATOM 74 CB ILE A 5 -2.069 -4.234 -3.152 1.00 0.00 C ATOM 75 CG1 ILE A 5 -2.898 -5.432 -2.682 1.00 0.00 C ATOM 76 CG2 ILE A 5 -0.860 -4.730 -3.946 1.00 0.00 C ATOM 77 CD1 ILE A 5 -3.122 -6.392 -3.852 1.00 0.00 C ATOM 0 H ILE A 5 -3.435 -2.376 -1.783 1.00 0.00 H new ATOM 0 HA ILE A 5 -0.949 -4.039 -1.288 1.00 0.00 H new ATOM 0 HB ILE A 5 -2.680 -3.593 -3.787 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -2.384 -5.946 -1.870 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -3.856 -5.092 -2.289 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -1.201 -5.295 -4.814 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -0.268 -3.877 -4.278 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -0.248 -5.372 -3.313 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -3.712 -7.244 -3.515 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -3.654 -5.875 -4.650 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -2.159 -6.742 -4.225 1.00 0.00 H new ATOM 89 N TRP A 6 -1.377 -1.070 -2.410 1.00 0.00 N ATOM 90 CA TRP A 6 -0.626 0.151 -2.822 1.00 0.00 C ATOM 91 C TRP A 6 -0.240 0.966 -1.587 1.00 0.00 C ATOM 92 O TRP A 6 0.710 1.724 -1.602 1.00 0.00 O ATOM 93 CB TRP A 6 -1.596 0.936 -3.706 1.00 0.00 C ATOM 94 CG TRP A 6 -1.072 2.321 -3.912 1.00 0.00 C ATOM 95 CD1 TRP A 6 -1.813 3.451 -3.835 1.00 0.00 C ATOM 96 CD2 TRP A 6 0.286 2.743 -4.228 1.00 0.00 C ATOM 97 NE1 TRP A 6 -0.995 4.539 -4.082 1.00 0.00 N ATOM 98 CE2 TRP A 6 0.307 4.155 -4.330 1.00 0.00 C ATOM 99 CE3 TRP A 6 1.490 2.046 -4.433 1.00 0.00 C ATOM 100 CZ2 TRP A 6 1.481 4.849 -4.625 1.00 0.00 C ATOM 101 CZ3 TRP A 6 2.673 2.742 -4.730 1.00 0.00 C ATOM 102 CH2 TRP A 6 2.668 4.140 -4.826 1.00 0.00 C ATOM 0 H TRP A 6 -2.358 -0.918 -2.175 1.00 0.00 H new ATOM 0 HA TRP A 6 0.298 -0.087 -3.350 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -1.717 0.435 -4.666 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -2.581 0.974 -3.240 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -2.870 3.496 -3.617 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -1.315 5.507 -4.081 1.00 0.00 H new ATOM 0 HE3 TRP A 6 1.505 0.968 -4.362 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 1.472 5.927 -4.697 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 3.592 2.197 -4.885 1.00 0.00 H new ATOM 0 HH2 TRP A 6 3.581 4.669 -5.055 1.00 0.00 H new ATOM 113 N LYS A 7 -0.967 0.811 -0.516 1.00 0.00 N ATOM 114 CA LYS A 7 -0.643 1.569 0.724 1.00 0.00 C ATOM 115 C LYS A 7 0.530 0.910 1.459 1.00 0.00 C ATOM 116 O LYS A 7 1.313 1.583 2.100 1.00 0.00 O ATOM 117 CB LYS A 7 -1.914 1.507 1.572 1.00 0.00 C ATOM 118 CG LYS A 7 -1.595 1.942 3.004 1.00 0.00 C ATOM 119 CD LYS A 7 -1.803 0.763 3.955 1.00 0.00 C ATOM 120 CE LYS A 7 -0.753 0.812 5.068 1.00 0.00 C ATOM 121 NZ LYS A 7 0.226 -0.254 4.719 1.00 0.00 N ATOM 0 H LYS A 7 -1.774 0.190 -0.446 1.00 0.00 H new ATOM 0 HA LYS A 7 -0.346 2.596 0.513 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -2.680 2.155 1.146 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -2.316 0.494 1.570 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -0.566 2.296 3.067 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -2.237 2.774 3.294 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -2.804 0.800 4.384 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -1.725 -0.177 3.408 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -0.273 1.789 5.115 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -1.203 0.631 6.044 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 0.228 -0.980 5.463 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -0.042 -0.688 3.813 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 1.176 0.161 4.637 1.00 0.00 H new ATOM 135 N PRO A 8 0.614 -0.391 1.342 1.00 0.00 N ATOM 136 CA PRO A 8 1.730 -1.092 2.031 1.00 0.00 C ATOM 137 C PRO A 8 2.942 -1.210 1.101 1.00 0.00 C ATOM 138 O PRO A 8 4.075 -1.142 1.535 1.00 0.00 O ATOM 139 CB PRO A 8 1.163 -2.469 2.358 1.00 0.00 C ATOM 140 CG PRO A 8 0.082 -2.688 1.356 1.00 0.00 C ATOM 141 CD PRO A 8 -0.459 -1.333 0.984 1.00 0.00 C ATOM 0 HA PRO A 8 2.074 -0.563 2.920 1.00 0.00 H new ATOM 0 HB2 PRO A 8 1.931 -3.239 2.285 1.00 0.00 H new ATOM 0 HB3 PRO A 8 0.772 -2.504 3.375 1.00 0.00 H new ATOM 0 HG2 PRO A 8 0.470 -3.202 0.477 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -0.706 -3.317 1.771 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -0.695 -1.279 -0.079 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -1.378 -1.111 1.526 1.00 0.00 H new ATOM 149 N ILE A 9 2.716 -1.382 -0.173 1.00 0.00 N ATOM 150 CA ILE A 9 3.863 -1.499 -1.120 1.00 0.00 C ATOM 151 C ILE A 9 4.750 -0.253 -1.014 1.00 0.00 C ATOM 152 O ILE A 9 5.929 -0.342 -0.732 1.00 0.00 O ATOM 153 CB ILE A 9 3.222 -1.610 -2.509 1.00 0.00 C ATOM 154 CG1 ILE A 9 2.855 -3.071 -2.777 1.00 0.00 C ATOM 155 CG2 ILE A 9 4.205 -1.133 -3.583 1.00 0.00 C ATOM 156 CD1 ILE A 9 2.288 -3.203 -4.192 1.00 0.00 C ATOM 0 H ILE A 9 1.791 -1.446 -0.598 1.00 0.00 H new ATOM 0 HA ILE A 9 4.501 -2.357 -0.908 1.00 0.00 H new ATOM 0 HB ILE A 9 2.328 -0.987 -2.541 1.00 0.00 H new ATOM 0 HG12 ILE A 9 3.735 -3.704 -2.666 1.00 0.00 H new ATOM 0 HG13 ILE A 9 2.122 -3.413 -2.047 1.00 0.00 H new ATOM 0 HG21 ILE A 9 3.739 -1.216 -4.565 1.00 0.00 H new ATOM 0 HG22 ILE A 9 4.473 -0.093 -3.395 1.00 0.00 H new ATOM 0 HG23 ILE A 9 5.103 -1.750 -3.554 1.00 0.00 H new ATOM 0 HD11 ILE A 9 2.026 -4.244 -4.384 1.00 0.00 H new ATOM 0 HD12 ILE A 9 1.397 -2.582 -4.287 1.00 0.00 H new ATOM 0 HD13 ILE A 9 3.036 -2.878 -4.915 1.00 0.00 H new ATOM 168 N LYS A 10 4.193 0.906 -1.234 1.00 0.00 N ATOM 169 CA LYS A 10 5.007 2.151 -1.140 1.00 0.00 C ATOM 170 C LYS A 10 5.658 2.246 0.242 1.00 0.00 C ATOM 171 O LYS A 10 6.694 2.858 0.412 1.00 0.00 O ATOM 172 CB LYS A 10 4.010 3.294 -1.344 1.00 0.00 C ATOM 173 CG LYS A 10 4.769 4.614 -1.486 1.00 0.00 C ATOM 174 CD LYS A 10 5.292 5.053 -0.116 1.00 0.00 C ATOM 175 CE LYS A 10 5.010 6.544 0.084 1.00 0.00 C ATOM 176 NZ LYS A 10 3.635 6.602 0.652 1.00 0.00 N ATOM 0 H LYS A 10 3.211 1.045 -1.474 1.00 0.00 H new ATOM 0 HA LYS A 10 5.811 2.178 -1.876 1.00 0.00 H new ATOM 0 HB2 LYS A 10 3.408 3.111 -2.234 1.00 0.00 H new ATOM 0 HB3 LYS A 10 3.323 3.346 -0.499 1.00 0.00 H new ATOM 0 HG2 LYS A 10 5.599 4.495 -2.183 1.00 0.00 H new ATOM 0 HG3 LYS A 10 4.113 5.380 -1.899 1.00 0.00 H new ATOM 0 HD2 LYS A 10 4.812 4.472 0.672 1.00 0.00 H new ATOM 0 HD3 LYS A 10 6.363 4.862 -0.045 1.00 0.00 H new ATOM 0 HE2 LYS A 10 5.736 6.996 0.760 1.00 0.00 H new ATOM 0 HE3 LYS A 10 5.071 7.087 -0.859 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 3.369 7.594 0.817 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 2.965 6.171 -0.016 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 3.609 6.082 1.552 1.00 0.00 H new ATOM 190 N LYS A 11 5.058 1.641 1.230 1.00 0.00 N ATOM 191 CA LYS A 11 5.640 1.691 2.602 1.00 0.00 C ATOM 192 C LYS A 11 6.913 0.843 2.666 1.00 0.00 C ATOM 193 O LYS A 11 7.935 1.275 3.159 1.00 0.00 O ATOM 194 CB LYS A 11 4.560 1.106 3.512 1.00 0.00 C ATOM 195 CG LYS A 11 4.230 2.105 4.622 1.00 0.00 C ATOM 196 CD LYS A 11 4.486 1.457 5.984 1.00 0.00 C ATOM 197 CE LYS A 11 3.401 1.895 6.971 1.00 0.00 C ATOM 198 NZ LYS A 11 4.039 1.792 8.313 1.00 0.00 N ATOM 0 H LYS A 11 4.189 1.114 1.147 1.00 0.00 H new ATOM 0 HA LYS A 11 5.917 2.703 2.897 1.00 0.00 H new ATOM 0 HB2 LYS A 11 3.664 0.881 2.933 1.00 0.00 H new ATOM 0 HB3 LYS A 11 4.904 0.166 3.945 1.00 0.00 H new ATOM 0 HG2 LYS A 11 4.841 3.001 4.513 1.00 0.00 H new ATOM 0 HG3 LYS A 11 3.189 2.418 4.546 1.00 0.00 H new ATOM 0 HD2 LYS A 11 4.487 0.371 5.887 1.00 0.00 H new ATOM 0 HD3 LYS A 11 5.469 1.745 6.357 1.00 0.00 H new ATOM 0 HE2 LYS A 11 3.070 2.914 6.768 1.00 0.00 H new ATOM 0 HE3 LYS A 11 2.522 1.255 6.901 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 3.357 2.076 9.045 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 4.338 0.810 8.481 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 4.869 2.418 8.352 1.00 0.00 H new ATOM 212 N LEU A 12 6.857 -0.363 2.170 1.00 0.00 N ATOM 213 CA LEU A 12 8.064 -1.240 2.202 1.00 0.00 C ATOM 214 C LEU A 12 8.880 -1.063 0.919 1.00 0.00 C ATOM 215 O LEU A 12 9.783 -1.826 0.636 1.00 0.00 O ATOM 216 CB LEU A 12 7.516 -2.664 2.297 1.00 0.00 C ATOM 217 CG LEU A 12 7.188 -2.989 3.755 1.00 0.00 C ATOM 218 CD1 LEU A 12 6.399 -4.298 3.822 1.00 0.00 C ATOM 219 CD2 LEU A 12 8.488 -3.138 4.549 1.00 0.00 C ATOM 0 H LEU A 12 6.029 -0.779 1.744 1.00 0.00 H new ATOM 0 HA LEU A 12 8.726 -1.002 3.034 1.00 0.00 H new ATOM 0 HB2 LEU A 12 6.622 -2.763 1.681 1.00 0.00 H new ATOM 0 HB3 LEU A 12 8.248 -3.373 1.911 1.00 0.00 H new ATOM 0 HG LEU A 12 6.591 -2.182 4.181 1.00 0.00 H new ATOM 0 HD11 LEU A 12 6.165 -4.529 4.861 1.00 0.00 H new ATOM 0 HD12 LEU A 12 5.473 -4.194 3.256 1.00 0.00 H new ATOM 0 HD13 LEU A 12 6.996 -5.105 3.396 1.00 0.00 H new ATOM 0 HD21 LEU A 12 8.255 -3.370 5.588 1.00 0.00 H new ATOM 0 HD22 LEU A 12 9.085 -3.944 4.122 1.00 0.00 H new ATOM 0 HD23 LEU A 12 9.052 -2.206 4.503 1.00 0.00 H new ATOM 231 N PHE A 13 8.569 -0.064 0.139 1.00 0.00 N ATOM 232 CA PHE A 13 9.328 0.159 -1.125 1.00 0.00 C ATOM 233 C PHE A 13 10.635 0.901 -0.834 1.00 0.00 C ATOM 234 O PHE A 13 11.666 0.592 -1.396 1.00 0.00 O ATOM 235 CB PHE A 13 8.406 1.016 -1.994 1.00 0.00 C ATOM 236 CG PHE A 13 8.514 0.572 -3.433 1.00 0.00 C ATOM 237 CD1 PHE A 13 7.883 -0.606 -3.852 1.00 0.00 C ATOM 238 CD2 PHE A 13 9.246 1.337 -4.349 1.00 0.00 C ATOM 239 CE1 PHE A 13 7.984 -1.018 -5.186 1.00 0.00 C ATOM 240 CE2 PHE A 13 9.346 0.926 -5.683 1.00 0.00 C ATOM 241 CZ PHE A 13 8.715 -0.252 -6.102 1.00 0.00 C ATOM 0 H PHE A 13 7.823 0.607 0.322 1.00 0.00 H new ATOM 0 HA PHE A 13 9.597 -0.776 -1.616 1.00 0.00 H new ATOM 0 HB2 PHE A 13 7.376 0.924 -1.650 1.00 0.00 H new ATOM 0 HB3 PHE A 13 8.679 2.068 -1.905 1.00 0.00 H new ATOM 0 HD1 PHE A 13 7.318 -1.197 -3.146 1.00 0.00 H new ATOM 0 HD2 PHE A 13 9.734 2.245 -4.026 1.00 0.00 H new ATOM 0 HE1 PHE A 13 7.498 -1.927 -5.509 1.00 0.00 H new ATOM 0 HE2 PHE A 13 9.910 1.517 -6.389 1.00 0.00 H new ATOM 0 HZ PHE A 13 8.792 -0.569 -7.131 1.00 0.00 H new HETATM 251 N NH2 A 14 10.635 1.878 0.031 1.00 0.00 N TER 254 NH2 A 14