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+ 165:sc= -1.17 (180deg=-1.44!) 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+ -153:sc= -0.55 (180deg=-2.9!) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 10.476 3.386 2.436 1.00 0.00 N ATOM 2 CA ILE A 1 9.297 2.843 3.170 1.00 0.00 C ATOM 3 C ILE A 1 8.756 1.600 2.459 1.00 0.00 C ATOM 4 O ILE A 1 8.055 0.796 3.042 1.00 0.00 O ATOM 5 CB ILE A 1 8.260 3.965 3.143 1.00 0.00 C ATOM 6 CG1 ILE A 1 7.018 3.527 3.923 1.00 0.00 C ATOM 7 CG2 ILE A 1 7.870 4.266 1.695 1.00 0.00 C ATOM 8 CD1 ILE A 1 6.557 4.666 4.834 1.00 0.00 C ATOM 0 H1 ILE A 1 10.677 4.351 2.767 1.00 0.00 H new ATOM 0 H2 ILE A 1 11.303 2.781 2.611 1.00 0.00 H new ATOM 0 H3 ILE A 1 10.271 3.406 1.417 1.00 0.00 H new ATOM 0 HA ILE A 1 9.549 2.544 4.187 1.00 0.00 H new ATOM 0 HB ILE A 1 8.682 4.861 3.599 1.00 0.00 H new ATOM 0 HG12 ILE A 1 6.220 3.254 3.233 1.00 0.00 H new ATOM 0 HG13 ILE A 1 7.243 2.641 4.517 1.00 0.00 H new ATOM 0 HG21 ILE A 1 7.130 5.066 1.676 1.00 0.00 H new ATOM 0 HG22 ILE A 1 8.754 4.575 1.137 1.00 0.00 H new ATOM 0 HG23 ILE A 1 7.448 3.371 1.238 1.00 0.00 H new ATOM 0 HD11 ILE A 1 5.673 4.353 5.389 1.00 0.00 H new ATOM 0 HD12 ILE A 1 7.354 4.918 5.534 1.00 0.00 H new ATOM 0 HD13 ILE A 1 6.315 5.540 4.230 1.00 0.00 H new ATOM 22 N LEU A 2 9.071 1.437 1.204 1.00 0.00 N ATOM 23 CA LEU A 2 8.570 0.248 0.458 1.00 0.00 C ATOM 24 C LEU A 2 7.041 0.193 0.520 1.00 0.00 C ATOM 25 O LEU A 2 6.419 0.854 1.328 1.00 0.00 O ATOM 26 CB LEU A 2 9.182 -0.958 1.172 1.00 0.00 C ATOM 27 CG LEU A 2 10.604 -1.187 0.657 1.00 0.00 C ATOM 28 CD1 LEU A 2 11.498 -1.651 1.809 1.00 0.00 C ATOM 29 CD2 LEU A 2 10.584 -2.259 -0.435 1.00 0.00 C ATOM 0 H LEU A 2 9.654 2.075 0.662 1.00 0.00 H new ATOM 0 HA LEU A 2 8.844 0.276 -0.597 1.00 0.00 H new ATOM 0 HB2 LEU A 2 9.197 -0.788 2.249 1.00 0.00 H new ATOM 0 HB3 LEU A 2 8.573 -1.845 0.997 1.00 0.00 H new ATOM 0 HG LEU A 2 10.995 -0.256 0.247 1.00 0.00 H new ATOM 0 HD11 LEU A 2 12.511 -1.814 1.441 1.00 0.00 H new ATOM 0 HD12 LEU A 2 11.513 -0.888 2.588 1.00 0.00 H new ATOM 0 HD13 LEU A 2 11.108 -2.582 2.220 1.00 0.00 H new ATOM 0 HD21 LEU A 2 11.597 -2.423 -0.803 1.00 0.00 H new ATOM 0 HD22 LEU A 2 10.192 -3.189 -0.024 1.00 0.00 H new ATOM 0 HD23 LEU A 2 9.949 -1.929 -1.257 1.00 0.00 H new ATOM 41 N GLY A 3 6.432 -0.586 -0.330 1.00 0.00 N ATOM 42 CA GLY A 3 4.944 -0.681 -0.323 1.00 0.00 C ATOM 43 C GLY A 3 4.480 -1.456 -1.555 1.00 0.00 C ATOM 44 O GLY A 3 3.465 -1.150 -2.150 1.00 0.00 O ATOM 0 H GLY A 3 6.900 -1.162 -1.030 1.00 0.00 H new ATOM 0 HA2 GLY A 3 4.605 -1.181 0.584 1.00 0.00 H new ATOM 0 HA3 GLY A 3 4.505 0.317 -0.320 1.00 0.00 H new ATOM 48 N LYS A 4 5.217 -2.458 -1.943 1.00 0.00 N ATOM 49 CA LYS A 4 4.825 -3.258 -3.139 1.00 0.00 C ATOM 50 C LYS A 4 3.359 -3.690 -3.034 1.00 0.00 C ATOM 51 O LYS A 4 2.725 -4.010 -4.021 1.00 0.00 O ATOM 52 CB LYS A 4 5.747 -4.477 -3.118 1.00 0.00 C ATOM 53 CG LYS A 4 5.689 -5.186 -4.473 1.00 0.00 C ATOM 54 CD LYS A 4 6.663 -6.366 -4.474 1.00 0.00 C ATOM 55 CE LYS A 4 7.866 -6.036 -5.360 1.00 0.00 C ATOM 56 NZ LYS A 4 7.407 -6.310 -6.750 1.00 0.00 N ATOM 0 H LYS A 4 6.076 -2.759 -1.483 1.00 0.00 H new ATOM 0 HA LYS A 4 4.920 -2.690 -4.064 1.00 0.00 H new ATOM 0 HB2 LYS A 4 6.770 -4.169 -2.901 1.00 0.00 H new ATOM 0 HB3 LYS A 4 5.445 -5.161 -2.325 1.00 0.00 H new ATOM 0 HG2 LYS A 4 4.676 -5.537 -4.669 1.00 0.00 H new ATOM 0 HG3 LYS A 4 5.945 -4.489 -5.271 1.00 0.00 H new ATOM 0 HD2 LYS A 4 6.994 -6.578 -3.457 1.00 0.00 H new ATOM 0 HD3 LYS A 4 6.164 -7.263 -4.840 1.00 0.00 H new ATOM 0 HE2 LYS A 4 8.169 -4.996 -5.242 1.00 0.00 H new ATOM 0 HE3 LYS A 4 8.728 -6.651 -5.100 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 8.179 -6.107 -7.417 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 7.131 -7.309 -6.834 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 6.590 -5.706 -6.971 1.00 0.00 H new ATOM 70 N ILE A 5 2.814 -3.703 -1.848 1.00 0.00 N ATOM 71 CA ILE A 5 1.390 -4.115 -1.687 1.00 0.00 C ATOM 72 C ILE A 5 0.724 -3.294 -0.579 1.00 0.00 C ATOM 73 O ILE A 5 -0.352 -3.616 -0.117 1.00 0.00 O ATOM 74 CB ILE A 5 1.445 -5.592 -1.298 1.00 0.00 C ATOM 75 CG1 ILE A 5 0.023 -6.156 -1.241 1.00 0.00 C ATOM 76 CG2 ILE A 5 2.103 -5.735 0.075 1.00 0.00 C ATOM 77 CD1 ILE A 5 -0.003 -7.543 -1.884 1.00 0.00 C ATOM 0 H ILE A 5 3.292 -3.447 -0.984 1.00 0.00 H new ATOM 0 HA ILE A 5 0.809 -3.954 -2.595 1.00 0.00 H new ATOM 0 HB ILE A 5 2.027 -6.141 -2.039 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -0.314 -6.217 -0.206 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -0.665 -5.490 -1.761 1.00 0.00 H new ATOM 0 HG21 ILE A 5 2.142 -6.789 0.352 1.00 0.00 H new ATOM 0 HG22 ILE A 5 3.115 -5.332 0.037 1.00 0.00 H new ATOM 0 HG23 ILE A 5 1.522 -5.186 0.816 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -1.016 -7.944 -1.843 1.00 0.00 H new ATOM 0 HD12 ILE A 5 0.316 -7.468 -2.924 1.00 0.00 H new ATOM 0 HD13 ILE A 5 0.672 -8.207 -1.344 1.00 0.00 H new ATOM 89 N TRP A 6 1.356 -2.236 -0.150 1.00 0.00 N ATOM 90 CA TRP A 6 0.757 -1.397 0.927 1.00 0.00 C ATOM 91 C TRP A 6 0.214 -0.094 0.338 1.00 0.00 C ATOM 92 O TRP A 6 -0.839 0.380 0.716 1.00 0.00 O ATOM 93 CB TRP A 6 1.907 -1.112 1.893 1.00 0.00 C ATOM 94 CG TRP A 6 1.713 -1.902 3.147 1.00 0.00 C ATOM 95 CD1 TRP A 6 2.676 -2.620 3.770 1.00 0.00 C ATOM 96 CD2 TRP A 6 0.502 -2.066 3.942 1.00 0.00 C ATOM 97 NE1 TRP A 6 2.134 -3.214 4.895 1.00 0.00 N ATOM 98 CE2 TRP A 6 0.798 -2.903 5.045 1.00 0.00 C ATOM 99 CE3 TRP A 6 -0.810 -1.576 3.815 1.00 0.00 C ATOM 100 CZ2 TRP A 6 -0.174 -3.240 5.988 1.00 0.00 C ATOM 101 CZ3 TRP A 6 -1.790 -1.914 4.763 1.00 0.00 C ATOM 102 CH2 TRP A 6 -1.473 -2.744 5.847 1.00 0.00 C ATOM 0 H TRP A 6 2.260 -1.916 -0.498 1.00 0.00 H new ATOM 0 HA TRP A 6 -0.077 -1.893 1.423 1.00 0.00 H new ATOM 0 HB2 TRP A 6 2.858 -1.373 1.430 1.00 0.00 H new ATOM 0 HB3 TRP A 6 1.947 -0.047 2.124 1.00 0.00 H new ATOM 0 HD1 TRP A 6 3.701 -2.714 3.442 1.00 0.00 H new ATOM 0 HE1 TRP A 6 2.658 -3.810 5.536 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -1.066 -0.936 2.984 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 0.076 -3.880 6.821 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -2.794 -1.532 4.656 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -2.231 -3.000 6.572 1.00 0.00 H new ATOM 113 N LYS A 7 0.926 0.487 -0.586 1.00 0.00 N ATOM 114 CA LYS A 7 0.454 1.759 -1.204 1.00 0.00 C ATOM 115 C LYS A 7 -0.987 1.606 -1.700 1.00 0.00 C ATOM 116 O LYS A 7 -1.852 2.380 -1.341 1.00 0.00 O ATOM 117 CB LYS A 7 1.401 2.005 -2.378 1.00 0.00 C ATOM 118 CG LYS A 7 1.732 3.496 -2.461 1.00 0.00 C ATOM 119 CD LYS A 7 3.187 3.672 -2.897 1.00 0.00 C ATOM 120 CE LYS A 7 4.108 3.482 -1.690 1.00 0.00 C ATOM 121 NZ LYS A 7 5.295 4.335 -1.975 1.00 0.00 N ATOM 0 H LYS A 7 1.816 0.136 -0.941 1.00 0.00 H new ATOM 0 HA LYS A 7 0.459 2.587 -0.496 1.00 0.00 H new ATOM 0 HB2 LYS A 7 2.315 1.425 -2.250 1.00 0.00 H new ATOM 0 HB3 LYS A 7 0.940 1.671 -3.308 1.00 0.00 H new ATOM 0 HG2 LYS A 7 1.067 3.988 -3.170 1.00 0.00 H new ATOM 0 HG3 LYS A 7 1.572 3.969 -1.492 1.00 0.00 H new ATOM 0 HD2 LYS A 7 3.435 2.949 -3.674 1.00 0.00 H new ATOM 0 HD3 LYS A 7 3.332 4.664 -3.326 1.00 0.00 H new ATOM 0 HE2 LYS A 7 3.616 3.786 -0.766 1.00 0.00 H new ATOM 0 HE3 LYS A 7 4.392 2.437 -1.571 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 5.974 4.258 -1.191 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 5.747 4.018 -2.857 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 4.994 5.325 -2.077 1.00 0.00 H new ATOM 135 N PRO A 8 -1.196 0.605 -2.514 1.00 0.00 N ATOM 136 CA PRO A 8 -2.569 0.387 -3.043 1.00 0.00 C ATOM 137 C PRO A 8 -3.509 -0.041 -1.913 1.00 0.00 C ATOM 138 O PRO A 8 -4.622 0.434 -1.805 1.00 0.00 O ATOM 139 CB PRO A 8 -2.400 -0.735 -4.062 1.00 0.00 C ATOM 140 CG PRO A 8 -1.178 -1.469 -3.626 1.00 0.00 C ATOM 141 CD PRO A 8 -0.285 -0.468 -2.944 1.00 0.00 C ATOM 0 HA PRO A 8 -3.003 1.285 -3.483 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -3.271 -1.391 -4.076 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -2.284 -0.338 -5.071 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -1.437 -2.281 -2.946 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -0.672 -1.918 -4.481 1.00 0.00 H new ATOM 0 HD2 PRO A 8 0.234 -0.913 -2.095 1.00 0.00 H new ATOM 0 HD3 PRO A 8 0.480 -0.091 -3.623 1.00 0.00 H new ATOM 149 N ILE A 9 -3.070 -0.932 -1.067 1.00 0.00 N ATOM 150 CA ILE A 9 -3.939 -1.386 0.056 1.00 0.00 C ATOM 151 C ILE A 9 -4.512 -0.174 0.797 1.00 0.00 C ATOM 152 O ILE A 9 -5.560 -0.247 1.408 1.00 0.00 O ATOM 153 CB ILE A 9 -3.013 -2.199 0.968 1.00 0.00 C ATOM 154 CG1 ILE A 9 -2.872 -3.617 0.410 1.00 0.00 C ATOM 155 CG2 ILE A 9 -3.601 -2.270 2.380 1.00 0.00 C ATOM 156 CD1 ILE A 9 -4.194 -4.367 0.584 1.00 0.00 C ATOM 0 H ILE A 9 -2.147 -1.365 -1.105 1.00 0.00 H new ATOM 0 HA ILE A 9 -4.789 -1.977 -0.284 1.00 0.00 H new ATOM 0 HB ILE A 9 -2.036 -1.717 1.009 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -2.599 -3.579 -0.645 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -2.071 -4.145 0.928 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -2.937 -2.849 3.022 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -3.706 -1.262 2.782 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -4.579 -2.749 2.343 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -4.094 -5.377 0.187 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -4.447 -4.417 1.643 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -4.984 -3.842 0.046 1.00 0.00 H new ATOM 168 N LYS A 10 -3.834 0.939 0.746 1.00 0.00 N ATOM 169 CA LYS A 10 -4.342 2.154 1.447 1.00 0.00 C ATOM 170 C LYS A 10 -5.179 3.004 0.487 1.00 0.00 C ATOM 171 O LYS A 10 -6.027 3.770 0.899 1.00 0.00 O ATOM 172 CB LYS A 10 -3.088 2.913 1.881 1.00 0.00 C ATOM 173 CG LYS A 10 -3.488 4.277 2.449 1.00 0.00 C ATOM 174 CD LYS A 10 -2.937 5.386 1.551 1.00 0.00 C ATOM 175 CE LYS A 10 -1.442 5.569 1.823 1.00 0.00 C ATOM 176 NZ LYS A 10 -1.336 5.718 3.301 1.00 0.00 N ATOM 0 H LYS A 10 -2.951 1.061 0.250 1.00 0.00 H new ATOM 0 HA LYS A 10 -4.982 1.907 2.294 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -2.545 2.340 2.632 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -2.417 3.043 1.032 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -4.574 4.352 2.513 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -3.101 4.389 3.462 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -3.098 5.134 0.503 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -3.468 6.319 1.740 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -0.869 4.712 1.470 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -1.052 6.447 1.309 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -0.491 6.278 3.534 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -2.183 6.202 3.663 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -1.260 4.778 3.740 1.00 0.00 H new ATOM 190 N LYS A 11 -4.945 2.873 -0.790 1.00 0.00 N ATOM 191 CA LYS A 11 -5.726 3.672 -1.777 1.00 0.00 C ATOM 192 C LYS A 11 -7.191 3.226 -1.780 1.00 0.00 C ATOM 193 O LYS A 11 -8.062 3.925 -2.259 1.00 0.00 O ATOM 194 CB LYS A 11 -5.073 3.378 -3.128 1.00 0.00 C ATOM 195 CG LYS A 11 -3.919 4.354 -3.361 1.00 0.00 C ATOM 196 CD LYS A 11 -4.473 5.689 -3.861 1.00 0.00 C ATOM 197 CE LYS A 11 -4.382 6.732 -2.745 1.00 0.00 C ATOM 198 NZ LYS A 11 -3.866 7.961 -3.408 1.00 0.00 N ATOM 0 H LYS A 11 -4.247 2.248 -1.193 1.00 0.00 H new ATOM 0 HA LYS A 11 -5.720 4.737 -1.544 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -4.706 2.352 -3.150 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -5.809 3.471 -3.927 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -3.362 4.503 -2.436 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -3.221 3.942 -4.090 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -3.911 6.024 -4.733 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -5.509 5.569 -4.177 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -5.356 6.909 -2.289 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -3.713 6.402 -1.950 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -3.776 8.723 -2.706 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -2.934 7.765 -3.827 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -4.526 8.255 -4.156 1.00 0.00 H new ATOM 212 N LEU A 12 -7.468 2.067 -1.247 1.00 0.00 N ATOM 213 CA LEU A 12 -8.877 1.578 -1.219 1.00 0.00 C ATOM 214 C LEU A 12 -9.271 1.189 0.208 1.00 0.00 C ATOM 215 O LEU A 12 -10.253 0.507 0.428 1.00 0.00 O ATOM 216 CB LEU A 12 -8.890 0.351 -2.132 1.00 0.00 C ATOM 217 CG LEU A 12 -7.823 -0.643 -1.671 1.00 0.00 C ATOM 218 CD1 LEU A 12 -8.475 -1.996 -1.383 1.00 0.00 C ATOM 219 CD2 LEU A 12 -6.773 -0.809 -2.772 1.00 0.00 C ATOM 0 H LEU A 12 -6.781 1.438 -0.830 1.00 0.00 H new ATOM 0 HA LEU A 12 -9.585 2.338 -1.549 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -9.873 -0.120 -2.111 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -8.701 0.650 -3.163 1.00 0.00 H new ATOM 0 HG LEU A 12 -7.346 -0.269 -0.765 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -7.714 -2.704 -1.055 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -9.224 -1.879 -0.600 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -8.952 -2.370 -2.289 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -6.012 -1.517 -2.445 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -7.251 -1.183 -3.677 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -6.307 0.155 -2.979 1.00 0.00 H new ATOM 231 N PHE A 13 -8.514 1.618 1.180 1.00 0.00 N ATOM 232 CA PHE A 13 -8.845 1.274 2.592 1.00 0.00 C ATOM 233 C PHE A 13 -8.590 2.477 3.504 1.00 0.00 C ATOM 234 O PHE A 13 -9.429 2.844 4.302 1.00 0.00 O ATOM 235 CB PHE A 13 -7.905 0.122 2.950 1.00 0.00 C ATOM 236 CG PHE A 13 -8.595 -0.812 3.915 1.00 0.00 C ATOM 237 CD1 PHE A 13 -8.580 -0.537 5.288 1.00 0.00 C ATOM 238 CD2 PHE A 13 -9.251 -1.953 3.437 1.00 0.00 C ATOM 239 CE1 PHE A 13 -9.219 -1.403 6.183 1.00 0.00 C ATOM 240 CE2 PHE A 13 -9.890 -2.819 4.333 1.00 0.00 C ATOM 241 CZ PHE A 13 -9.875 -2.544 5.705 1.00 0.00 C ATOM 0 H PHE A 13 -7.680 2.192 1.058 1.00 0.00 H new ATOM 0 HA PHE A 13 -9.893 0.999 2.715 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -7.616 -0.418 2.049 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -6.990 0.511 3.396 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -8.075 0.344 5.657 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -9.264 -2.165 2.378 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -9.206 -1.191 7.242 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -10.395 -3.700 3.965 1.00 0.00 H new ATOM 0 HZ PHE A 13 -10.369 -3.212 6.395 1.00 0.00 H new HETATM 251 N NH2 A 14 -7.454 3.114 3.416 1.00 0.00 N TER 254 NH2 A 14