USER MOD reduce.3.24.130724 H: found=0, std=0, add=138, rem=0, adj=1 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+ -156:sc= -1.08 (180deg=-2.39!) 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+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 -8.601 4.602 -0.431 1.00 0.00 N ATOM 2 CA ILE A 1 -7.646 5.142 0.579 1.00 0.00 C ATOM 3 C ILE A 1 -7.182 4.025 1.518 1.00 0.00 C ATOM 4 O ILE A 1 -6.092 4.064 2.053 1.00 0.00 O ATOM 5 CB ILE A 1 -8.439 6.197 1.350 1.00 0.00 C ATOM 6 CG1 ILE A 1 -9.452 5.506 2.266 1.00 0.00 C ATOM 7 CG2 ILE A 1 -9.180 7.101 0.364 1.00 0.00 C ATOM 8 CD1 ILE A 1 -10.114 6.546 3.172 1.00 0.00 C ATOM 0 H1 ILE A 1 -8.597 5.212 -1.273 1.00 0.00 H new ATOM 0 H2 ILE A 1 -8.314 3.639 -0.700 1.00 0.00 H new ATOM 0 H3 ILE A 1 -9.558 4.578 -0.025 1.00 0.00 H new ATOM 0 HA ILE A 1 -6.751 5.561 0.119 1.00 0.00 H new ATOM 0 HB ILE A 1 -7.755 6.797 1.950 1.00 0.00 H new ATOM 0 HG12 ILE A 1 -10.207 4.994 1.670 1.00 0.00 H new ATOM 0 HG13 ILE A 1 -8.954 4.747 2.869 1.00 0.00 H new ATOM 0 HG21 ILE A 1 -9.745 7.853 0.914 1.00 0.00 H new ATOM 0 HG22 ILE A 1 -8.460 7.594 -0.289 1.00 0.00 H new ATOM 0 HG23 ILE A 1 -9.863 6.501 -0.237 1.00 0.00 H new ATOM 0 HD11 ILE A 1 -10.835 6.054 3.824 1.00 0.00 H new ATOM 0 HD12 ILE A 1 -9.353 7.038 3.778 1.00 0.00 H new ATOM 0 HD13 ILE A 1 -10.626 7.289 2.560 1.00 0.00 H new ATOM 22 N LEU A 2 -8.001 3.029 1.721 1.00 0.00 N ATOM 23 CA LEU A 2 -7.605 1.910 2.623 1.00 0.00 C ATOM 24 C LEU A 2 -6.283 1.297 2.155 1.00 0.00 C ATOM 25 O LEU A 2 -5.559 1.883 1.374 1.00 0.00 O ATOM 26 CB LEU A 2 -8.739 0.891 2.510 1.00 0.00 C ATOM 27 CG LEU A 2 -9.669 1.026 3.717 1.00 0.00 C ATOM 28 CD1 LEU A 2 -11.063 0.515 3.347 1.00 0.00 C ATOM 29 CD2 LEU A 2 -9.117 0.200 4.880 1.00 0.00 C ATOM 0 H LEU A 2 -8.927 2.942 1.302 1.00 0.00 H new ATOM 0 HA LEU A 2 -7.455 2.240 3.651 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -9.297 1.053 1.588 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -8.331 -0.119 2.463 1.00 0.00 H new ATOM 0 HG LEU A 2 -9.732 2.074 4.011 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -11.726 0.611 4.207 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -11.457 1.102 2.517 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -11.000 -0.533 3.053 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -9.779 0.296 5.741 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -9.054 -0.847 4.585 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -8.124 0.562 5.144 1.00 0.00 H new ATOM 41 N GLY A 3 -5.961 0.123 2.624 1.00 0.00 N ATOM 42 CA GLY A 3 -4.686 -0.523 2.203 1.00 0.00 C ATOM 43 C GLY A 3 -4.854 -1.132 0.810 1.00 0.00 C ATOM 44 O GLY A 3 -3.937 -1.711 0.263 1.00 0.00 O ATOM 0 H GLY A 3 -6.525 -0.417 3.280 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -3.880 0.211 2.195 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -4.405 -1.297 2.918 1.00 0.00 H new ATOM 48 N LYS A 4 -6.015 -1.005 0.228 1.00 0.00 N ATOM 49 CA LYS A 4 -6.229 -1.577 -1.131 1.00 0.00 C ATOM 50 C LYS A 4 -5.056 -1.208 -2.043 1.00 0.00 C ATOM 51 O LYS A 4 -4.773 -1.884 -3.012 1.00 0.00 O ATOM 52 CB LYS A 4 -7.524 -0.938 -1.633 1.00 0.00 C ATOM 53 CG LYS A 4 -8.533 -2.034 -1.982 1.00 0.00 C ATOM 54 CD LYS A 4 -9.170 -2.571 -0.699 1.00 0.00 C ATOM 55 CE LYS A 4 -10.639 -2.911 -0.960 1.00 0.00 C ATOM 56 NZ LYS A 4 -11.395 -1.699 -0.539 1.00 0.00 N ATOM 0 H LYS A 4 -6.822 -0.531 0.633 1.00 0.00 H new ATOM 0 HA LYS A 4 -6.294 -2.665 -1.119 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -7.937 -0.279 -0.869 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -7.322 -0.322 -2.510 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -9.303 -1.637 -2.644 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -8.037 -2.842 -2.520 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -8.636 -3.458 -0.359 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -9.093 -1.829 0.096 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -10.811 -3.138 -2.012 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -10.949 -3.787 -0.390 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -12.412 -1.855 -0.688 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -11.217 -1.512 0.468 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -11.084 -0.882 -1.103 1.00 0.00 H new ATOM 70 N ILE A 5 -4.370 -0.141 -1.736 1.00 0.00 N ATOM 71 CA ILE A 5 -3.213 0.272 -2.581 1.00 0.00 C ATOM 72 C ILE A 5 -1.950 0.395 -1.725 1.00 0.00 C ATOM 73 O ILE A 5 -0.903 0.788 -2.200 1.00 0.00 O ATOM 74 CB ILE A 5 -3.606 1.634 -3.153 1.00 0.00 C ATOM 75 CG1 ILE A 5 -4.973 1.525 -3.833 1.00 0.00 C ATOM 76 CG2 ILE A 5 -2.562 2.078 -4.179 1.00 0.00 C ATOM 77 CD1 ILE A 5 -5.615 2.911 -3.914 1.00 0.00 C ATOM 0 H ILE A 5 -4.561 0.463 -0.936 1.00 0.00 H new ATOM 0 HA ILE A 5 -2.996 -0.453 -3.366 1.00 0.00 H new ATOM 0 HB ILE A 5 -3.657 2.366 -2.347 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -4.861 1.105 -4.833 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -5.617 0.847 -3.273 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -2.843 3.049 -4.587 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -1.588 2.155 -3.697 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -2.511 1.347 -4.986 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -6.588 2.833 -4.398 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -5.741 3.313 -2.909 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -4.974 3.576 -4.493 1.00 0.00 H new ATOM 89 N TRP A 6 -2.038 0.061 -0.465 1.00 0.00 N ATOM 90 CA TRP A 6 -0.840 0.160 0.416 1.00 0.00 C ATOM 91 C TRP A 6 -0.024 -1.134 0.349 1.00 0.00 C ATOM 92 O TRP A 6 1.167 -1.141 0.589 1.00 0.00 O ATOM 93 CB TRP A 6 -1.397 0.370 1.824 1.00 0.00 C ATOM 94 CG TRP A 6 -0.347 0.994 2.685 1.00 0.00 C ATOM 95 CD1 TRP A 6 0.164 0.444 3.810 1.00 0.00 C ATOM 96 CD2 TRP A 6 0.328 2.273 2.511 1.00 0.00 C ATOM 97 NE1 TRP A 6 1.111 1.304 4.338 1.00 0.00 N ATOM 98 CE2 TRP A 6 1.247 2.445 3.572 1.00 0.00 C ATOM 99 CE3 TRP A 6 0.232 3.290 1.544 1.00 0.00 C ATOM 100 CZ2 TRP A 6 2.044 3.587 3.671 1.00 0.00 C ATOM 101 CZ3 TRP A 6 1.033 4.440 1.641 1.00 0.00 C ATOM 102 CH2 TRP A 6 1.937 4.588 2.702 1.00 0.00 C ATOM 0 H TRP A 6 -2.886 -0.275 -0.009 1.00 0.00 H new ATOM 0 HA TRP A 6 -0.175 0.970 0.117 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -2.279 1.009 1.786 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -1.712 -0.583 2.248 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -0.120 -0.510 4.228 1.00 0.00 H new ATOM 0 HE1 TRP A 6 1.643 1.118 5.188 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -0.461 3.186 0.722 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 2.738 3.696 4.491 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 0.952 5.215 0.893 1.00 0.00 H new ATOM 0 HH2 TRP A 6 2.550 5.475 2.770 1.00 0.00 H new ATOM 113 N LYS A 7 -0.657 -2.228 0.026 1.00 0.00 N ATOM 114 CA LYS A 7 0.084 -3.520 -0.056 1.00 0.00 C ATOM 115 C LYS A 7 1.315 -3.370 -0.955 1.00 0.00 C ATOM 116 O LYS A 7 2.329 -3.999 -0.728 1.00 0.00 O ATOM 117 CB LYS A 7 -0.910 -4.509 -0.667 1.00 0.00 C ATOM 118 CG LYS A 7 -0.921 -5.798 0.157 1.00 0.00 C ATOM 119 CD LYS A 7 -0.424 -6.959 -0.706 1.00 0.00 C ATOM 120 CE LYS A 7 0.976 -6.641 -1.234 1.00 0.00 C ATOM 121 NZ LYS A 7 1.354 -7.822 -2.060 1.00 0.00 N ATOM 0 H LYS A 7 -1.653 -2.284 -0.185 1.00 0.00 H new ATOM 0 HA LYS A 7 0.443 -3.852 0.918 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -1.908 -4.071 -0.689 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -0.634 -4.727 -1.699 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -0.286 -5.686 1.036 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -1.929 -6.004 0.517 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -0.403 -7.878 -0.120 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -1.108 -7.127 -1.538 1.00 0.00 H new ATOM 0 HE2 LYS A 7 0.975 -5.727 -1.829 1.00 0.00 H new ATOM 0 HE3 LYS A 7 1.681 -6.489 -0.417 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 2.304 -7.678 -2.457 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 1.353 -8.676 -1.466 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 0.669 -7.938 -2.834 1.00 0.00 H new ATOM 135 N PRO A 8 1.180 -2.535 -1.950 1.00 0.00 N ATOM 136 CA PRO A 8 2.325 -2.325 -2.876 1.00 0.00 C ATOM 137 C PRO A 8 3.081 -1.045 -2.509 1.00 0.00 C ATOM 138 O PRO A 8 4.275 -1.060 -2.286 1.00 0.00 O ATOM 139 CB PRO A 8 1.671 -2.191 -4.247 1.00 0.00 C ATOM 140 CG PRO A 8 0.283 -1.721 -3.966 1.00 0.00 C ATOM 141 CD PRO A 8 -0.102 -2.269 -2.618 1.00 0.00 C ATOM 0 HA PRO A 8 3.054 -3.134 -2.838 1.00 0.00 H new ATOM 0 HB2 PRO A 8 2.209 -1.480 -4.874 1.00 0.00 H new ATOM 0 HB3 PRO A 8 1.666 -3.143 -4.777 1.00 0.00 H new ATOM 0 HG2 PRO A 8 0.237 -0.632 -3.967 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -0.406 -2.070 -4.735 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -0.702 -1.554 -2.055 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -0.696 -3.178 -2.714 1.00 0.00 H new ATOM 149 N ILE A 9 2.394 0.063 -2.446 1.00 0.00 N ATOM 150 CA ILE A 9 3.073 1.343 -2.095 1.00 0.00 C ATOM 151 C ILE A 9 3.946 1.157 -0.851 1.00 0.00 C ATOM 152 O ILE A 9 5.133 1.418 -0.869 1.00 0.00 O ATOM 153 CB ILE A 9 1.937 2.327 -1.811 1.00 0.00 C ATOM 154 CG1 ILE A 9 1.287 2.748 -3.131 1.00 0.00 C ATOM 155 CG2 ILE A 9 2.496 3.562 -1.103 1.00 0.00 C ATOM 156 CD1 ILE A 9 2.256 3.629 -3.921 1.00 0.00 C ATOM 0 H ILE A 9 1.392 0.137 -2.622 1.00 0.00 H new ATOM 0 HA ILE A 9 3.729 1.695 -2.891 1.00 0.00 H new ATOM 0 HB ILE A 9 1.193 1.849 -1.174 1.00 0.00 H new ATOM 0 HG12 ILE A 9 1.022 1.867 -3.715 1.00 0.00 H new ATOM 0 HG13 ILE A 9 0.362 3.291 -2.936 1.00 0.00 H new ATOM 0 HG21 ILE A 9 1.686 4.263 -0.901 1.00 0.00 H new ATOM 0 HG22 ILE A 9 2.961 3.264 -0.163 1.00 0.00 H new ATOM 0 HG23 ILE A 9 3.240 4.041 -1.740 1.00 0.00 H new ATOM 0 HD11 ILE A 9 1.792 3.928 -4.861 1.00 0.00 H new ATOM 0 HD12 ILE A 9 2.499 4.517 -3.337 1.00 0.00 H new ATOM 0 HD13 ILE A 9 3.169 3.071 -4.129 1.00 0.00 H new ATOM 168 N LYS A 10 3.368 0.708 0.229 1.00 0.00 N ATOM 169 CA LYS A 10 4.165 0.506 1.473 1.00 0.00 C ATOM 170 C LYS A 10 5.167 -0.636 1.275 1.00 0.00 C ATOM 171 O LYS A 10 6.260 -0.620 1.806 1.00 0.00 O ATOM 172 CB LYS A 10 3.125 0.166 2.552 1.00 0.00 C ATOM 173 CG LYS A 10 2.908 -1.350 2.646 1.00 0.00 C ATOM 174 CD LYS A 10 4.035 -1.978 3.468 1.00 0.00 C ATOM 175 CE LYS A 10 3.509 -2.347 4.857 1.00 0.00 C ATOM 176 NZ LYS A 10 4.253 -1.463 5.796 1.00 0.00 N ATOM 0 H LYS A 10 2.379 0.472 0.304 1.00 0.00 H new ATOM 0 HA LYS A 10 4.752 1.382 1.748 1.00 0.00 H new ATOM 0 HB2 LYS A 10 3.457 0.550 3.516 1.00 0.00 H new ATOM 0 HB3 LYS A 10 2.181 0.659 2.321 1.00 0.00 H new ATOM 0 HG2 LYS A 10 1.944 -1.562 3.109 1.00 0.00 H new ATOM 0 HG3 LYS A 10 2.885 -1.787 1.648 1.00 0.00 H new ATOM 0 HD2 LYS A 10 4.416 -2.866 2.964 1.00 0.00 H new ATOM 0 HD3 LYS A 10 4.868 -1.280 3.556 1.00 0.00 H new ATOM 0 HE2 LYS A 10 2.434 -2.183 4.929 1.00 0.00 H new ATOM 0 HE3 LYS A 10 3.687 -3.399 5.080 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 3.947 -1.657 6.771 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 5.273 -1.646 5.710 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 4.059 -0.468 5.564 1.00 0.00 H new ATOM 190 N LYS A 11 4.793 -1.624 0.515 1.00 0.00 N ATOM 191 CA LYS A 11 5.710 -2.775 0.274 1.00 0.00 C ATOM 192 C LYS A 11 7.141 -2.278 0.052 1.00 0.00 C ATOM 193 O LYS A 11 8.051 -2.637 0.773 1.00 0.00 O ATOM 194 CB LYS A 11 5.175 -3.449 -0.991 1.00 0.00 C ATOM 195 CG LYS A 11 5.130 -4.964 -0.784 1.00 0.00 C ATOM 196 CD LYS A 11 6.545 -5.536 -0.888 1.00 0.00 C ATOM 197 CE LYS A 11 6.680 -6.739 0.048 1.00 0.00 C ATOM 198 NZ LYS A 11 7.225 -6.180 1.316 1.00 0.00 N ATOM 0 H LYS A 11 3.889 -1.686 0.047 1.00 0.00 H new ATOM 0 HA LYS A 11 5.741 -3.461 1.121 1.00 0.00 H new ATOM 0 HB2 LYS A 11 4.178 -3.073 -1.222 1.00 0.00 H new ATOM 0 HB3 LYS A 11 5.812 -3.207 -1.842 1.00 0.00 H new ATOM 0 HG2 LYS A 11 4.704 -5.196 0.192 1.00 0.00 H new ATOM 0 HG3 LYS A 11 4.484 -5.425 -1.532 1.00 0.00 H new ATOM 0 HD2 LYS A 11 6.753 -5.836 -1.915 1.00 0.00 H new ATOM 0 HD3 LYS A 11 7.277 -4.773 -0.624 1.00 0.00 H new ATOM 0 HE2 LYS A 11 5.717 -7.222 0.211 1.00 0.00 H new ATOM 0 HE3 LYS A 11 7.348 -7.492 -0.371 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 7.346 -6.946 2.009 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 8.145 -5.732 1.131 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 6.565 -5.471 1.695 1.00 0.00 H new ATOM 212 N LEU A 12 7.348 -1.455 -0.939 1.00 0.00 N ATOM 213 CA LEU A 12 8.721 -0.938 -1.204 1.00 0.00 C ATOM 214 C LEU A 12 9.086 0.145 -0.185 1.00 0.00 C ATOM 215 O LEU A 12 10.232 0.526 -0.053 1.00 0.00 O ATOM 216 CB LEU A 12 8.659 -0.350 -2.614 1.00 0.00 C ATOM 217 CG LEU A 12 9.051 -1.423 -3.631 1.00 0.00 C ATOM 218 CD1 LEU A 12 9.030 -0.825 -5.039 1.00 0.00 C ATOM 219 CD2 LEU A 12 10.460 -1.931 -3.315 1.00 0.00 C ATOM 0 H LEU A 12 6.627 -1.118 -1.576 1.00 0.00 H new ATOM 0 HA LEU A 12 9.478 -1.718 -1.121 1.00 0.00 H new ATOM 0 HB2 LEU A 12 7.654 0.015 -2.824 1.00 0.00 H new ATOM 0 HB3 LEU A 12 9.331 0.504 -2.693 1.00 0.00 H new ATOM 0 HG LEU A 12 8.343 -2.250 -3.578 1.00 0.00 H new ATOM 0 HD11 LEU A 12 9.309 -1.590 -5.763 1.00 0.00 H new ATOM 0 HD12 LEU A 12 8.028 -0.460 -5.265 1.00 0.00 H new ATOM 0 HD13 LEU A 12 9.738 0.002 -5.094 1.00 0.00 H new ATOM 0 HD21 LEU A 12 10.742 -2.696 -4.039 1.00 0.00 H new ATOM 0 HD22 LEU A 12 11.166 -1.102 -3.369 1.00 0.00 H new ATOM 0 HD23 LEU A 12 10.477 -2.357 -2.312 1.00 0.00 H new ATOM 231 N PHE A 13 8.120 0.643 0.538 1.00 0.00 N ATOM 232 CA PHE A 13 8.414 1.701 1.548 1.00 0.00 C ATOM 233 C PHE A 13 8.150 1.172 2.960 1.00 0.00 C ATOM 234 O PHE A 13 9.056 0.735 3.642 1.00 0.00 O ATOM 235 CB PHE A 13 7.454 2.844 1.216 1.00 0.00 C ATOM 236 CG PHE A 13 8.243 4.043 0.746 1.00 0.00 C ATOM 237 CD1 PHE A 13 9.134 4.679 1.617 1.00 0.00 C ATOM 238 CD2 PHE A 13 8.082 4.517 -0.562 1.00 0.00 C ATOM 239 CE1 PHE A 13 9.866 5.791 1.180 1.00 0.00 C ATOM 240 CE2 PHE A 13 8.814 5.628 -0.998 1.00 0.00 C ATOM 241 CZ PHE A 13 9.706 6.265 -0.127 1.00 0.00 C ATOM 0 H PHE A 13 7.141 0.364 0.474 1.00 0.00 H new ATOM 0 HA PHE A 13 9.455 2.022 1.518 1.00 0.00 H new ATOM 0 HB2 PHE A 13 6.752 2.531 0.443 1.00 0.00 H new ATOM 0 HB3 PHE A 13 6.864 3.105 2.095 1.00 0.00 H new ATOM 0 HD1 PHE A 13 9.258 4.313 2.626 1.00 0.00 H new ATOM 0 HD2 PHE A 13 7.394 4.026 -1.234 1.00 0.00 H new ATOM 0 HE1 PHE A 13 10.554 6.282 1.852 1.00 0.00 H new ATOM 0 HE2 PHE A 13 8.690 5.994 -2.007 1.00 0.00 H new ATOM 0 HZ PHE A 13 10.270 7.122 -0.464 1.00 0.00 H new HETATM 251 N NH2 A 14 6.933 1.194 3.432 1.00 0.00 N TER 254 NH2 A 14