USER MOD reduce.3.24.130724 H: found=0, std=0, add=146, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 146 hydrogens (0 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 NoAdj-H: A 1 GLY H1 : A 1 GLY N : A 9 GLU CD :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 9 GLU CD :(NH2R) USER MOD Single : A 1 GLY N :NH3+ -91:sc= 0.288 (180deg=-0.964) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.851 3.559 -2.308 1.00 0.00 N ATOM 2 CA GLY A 1 3.122 4.180 -2.632 1.00 0.00 C ATOM 3 C GLY A 1 4.094 3.208 -3.272 1.00 0.00 C ATOM 4 O GLY A 1 4.778 3.548 -4.238 1.00 0.00 O ATOM 0 H2 GLY A 1 1.198 3.666 -3.110 1.00 0.00 H new ATOM 0 HA2 GLY A 1 2.952 5.018 -3.308 1.00 0.00 H new ATOM 0 HA3 GLY A 1 3.566 4.588 -1.724 1.00 0.00 H new ATOM 8 N LEU A 2 4.152 1.994 -2.734 1.00 0.00 N ATOM 9 CA LEU A 2 5.045 0.966 -3.259 1.00 0.00 C ATOM 10 C LEU A 2 4.287 -0.343 -3.474 1.00 0.00 C ATOM 11 O LEU A 2 3.416 -0.695 -2.679 1.00 0.00 O ATOM 12 CB LEU A 2 6.224 0.736 -2.304 1.00 0.00 C ATOM 13 CG LEU A 2 6.492 1.866 -1.307 1.00 0.00 C ATOM 14 CD1 LEU A 2 5.528 1.783 -0.134 1.00 0.00 C ATOM 15 CD2 LEU A 2 7.932 1.817 -0.820 1.00 0.00 C ATOM 0 H LEU A 2 3.592 1.698 -1.935 1.00 0.00 H new ATOM 0 HA LEU A 2 5.432 1.310 -4.218 1.00 0.00 H new ATOM 0 HB2 LEU A 2 6.043 -0.183 -1.746 1.00 0.00 H new ATOM 0 HB3 LEU A 2 7.124 0.577 -2.897 1.00 0.00 H new ATOM 0 HG LEU A 2 6.333 2.817 -1.815 1.00 0.00 H new ATOM 0 HD11 LEU A 2 5.734 2.594 0.564 1.00 0.00 H new ATOM 0 HD12 LEU A 2 4.504 1.868 -0.498 1.00 0.00 H new ATOM 0 HD13 LEU A 2 5.654 0.827 0.374 1.00 0.00 H new ATOM 0 HD21 LEU A 2 8.104 2.628 -0.112 1.00 0.00 H new ATOM 0 HD22 LEU A 2 8.118 0.861 -0.330 1.00 0.00 H new ATOM 0 HD23 LEU A 2 8.607 1.927 -1.669 1.00 0.00 H new ATOM 27 N PRO A 3 4.600 -1.085 -4.554 1.00 0.00 N ATOM 28 CA PRO A 3 3.935 -2.357 -4.861 1.00 0.00 C ATOM 29 C PRO A 3 4.260 -3.448 -3.842 1.00 0.00 C ATOM 30 O PRO A 3 4.798 -4.497 -4.190 1.00 0.00 O ATOM 31 CB PRO A 3 4.483 -2.739 -6.247 1.00 0.00 C ATOM 32 CG PRO A 3 5.145 -1.507 -6.768 1.00 0.00 C ATOM 33 CD PRO A 3 5.615 -0.748 -5.563 1.00 0.00 C ATOM 0 HA PRO A 3 2.850 -2.255 -4.835 1.00 0.00 H new ATOM 0 HB2 PRO A 3 5.191 -3.564 -6.175 1.00 0.00 H new ATOM 0 HB3 PRO A 3 3.681 -3.064 -6.910 1.00 0.00 H new ATOM 0 HG2 PRO A 3 5.981 -1.760 -7.420 1.00 0.00 H new ATOM 0 HG3 PRO A 3 4.449 -0.910 -7.358 1.00 0.00 H new ATOM 0 HD2 PRO A 3 6.613 -1.058 -5.253 1.00 0.00 H new ATOM 0 HD3 PRO A 3 5.658 0.325 -5.751 1.00 0.00 H new ATOM 41 N ILE A 4 3.924 -3.191 -2.582 1.00 0.00 N ATOM 42 CA ILE A 4 4.175 -4.147 -1.511 1.00 0.00 C ATOM 43 C ILE A 4 3.290 -3.851 -0.305 1.00 0.00 C ATOM 44 O ILE A 4 2.675 -2.789 -0.221 1.00 0.00 O ATOM 45 CB ILE A 4 5.650 -4.123 -1.067 1.00 0.00 C ATOM 46 CG1 ILE A 4 6.112 -2.686 -0.828 1.00 0.00 C ATOM 47 CG2 ILE A 4 6.529 -4.802 -2.107 1.00 0.00 C ATOM 48 CD1 ILE A 4 7.385 -2.587 -0.015 1.00 0.00 C ATOM 0 H ILE A 4 3.476 -2.326 -2.278 1.00 0.00 H new ATOM 0 HA ILE A 4 3.941 -5.136 -1.904 1.00 0.00 H new ATOM 0 HB ILE A 4 5.739 -4.673 -0.130 1.00 0.00 H new ATOM 0 HG12 ILE A 4 6.266 -2.198 -1.790 1.00 0.00 H new ATOM 0 HG13 ILE A 4 5.320 -2.139 -0.316 1.00 0.00 H new ATOM 0 HG21 ILE A 4 7.568 -4.776 -1.778 1.00 0.00 H new ATOM 0 HG22 ILE A 4 6.213 -5.838 -2.230 1.00 0.00 H new ATOM 0 HG23 ILE A 4 6.437 -4.279 -3.059 1.00 0.00 H new ATOM 0 HD11 ILE A 4 7.653 -1.539 0.115 1.00 0.00 H new ATOM 0 HD12 ILE A 4 7.230 -3.046 0.962 1.00 0.00 H new ATOM 0 HD13 ILE A 4 8.190 -3.105 -0.535 1.00 0.00 H new ATOM 60 N GLY A 5 3.233 -4.795 0.627 1.00 0.00 N ATOM 61 CA GLY A 5 2.421 -4.611 1.816 1.00 0.00 C ATOM 62 C GLY A 5 1.296 -5.622 1.915 1.00 0.00 C ATOM 63 O GLY A 5 1.509 -6.756 2.344 1.00 0.00 O ATOM 0 H GLY A 5 3.733 -5.683 0.581 1.00 0.00 H new ATOM 0 HA2 GLY A 5 3.054 -4.690 2.700 1.00 0.00 H new ATOM 0 HA3 GLY A 5 2.001 -3.605 1.813 1.00 0.00 H new ATOM 67 N TRP A 6 0.093 -5.211 1.523 1.00 0.00 N ATOM 68 CA TRP A 6 -1.065 -6.097 1.580 1.00 0.00 C ATOM 69 C TRP A 6 -2.077 -5.778 0.482 1.00 0.00 C ATOM 70 O TRP A 6 -2.671 -6.685 -0.102 1.00 0.00 O ATOM 71 CB TRP A 6 -1.739 -5.996 2.950 1.00 0.00 C ATOM 72 CG TRP A 6 -2.894 -6.937 3.117 1.00 0.00 C ATOM 73 CD1 TRP A 6 -4.193 -6.710 2.765 1.00 0.00 C ATOM 74 CD2 TRP A 6 -2.855 -8.253 3.679 1.00 0.00 C ATOM 75 NE1 TRP A 6 -4.965 -7.805 3.073 1.00 0.00 N ATOM 76 CE2 TRP A 6 -4.166 -8.765 3.636 1.00 0.00 C ATOM 77 CE3 TRP A 6 -1.838 -9.050 4.216 1.00 0.00 C ATOM 78 CZ2 TRP A 6 -4.485 -10.036 4.108 1.00 0.00 C ATOM 79 CZ3 TRP A 6 -2.158 -10.311 4.683 1.00 0.00 C ATOM 80 CH2 TRP A 6 -3.471 -10.793 4.627 1.00 0.00 C ATOM 0 H TRP A 6 -0.104 -4.277 1.165 1.00 0.00 H new ATOM 0 HA TRP A 6 -0.708 -7.115 1.422 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -1.000 -6.198 3.726 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -2.088 -4.974 3.100 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -4.561 -5.802 2.311 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -5.968 -7.889 2.909 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -0.822 -8.687 4.265 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -5.497 -10.410 4.066 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -1.381 -10.936 5.099 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -3.688 -11.783 5.001 1.00 0.00 H new ATOM 91 N TRP A 7 -2.282 -4.492 0.206 1.00 0.00 N ATOM 92 CA TRP A 7 -3.237 -4.081 -0.817 1.00 0.00 C ATOM 93 C TRP A 7 -2.762 -2.835 -1.553 1.00 0.00 C ATOM 94 O TRP A 7 -1.703 -2.287 -1.258 1.00 0.00 O ATOM 95 CB TRP A 7 -4.606 -3.821 -0.188 1.00 0.00 C ATOM 96 CG TRP A 7 -5.743 -4.377 -0.989 1.00 0.00 C ATOM 97 CD1 TRP A 7 -6.587 -3.681 -1.807 1.00 0.00 C ATOM 98 CD2 TRP A 7 -6.161 -5.746 -1.050 1.00 0.00 C ATOM 99 NE1 TRP A 7 -7.504 -4.533 -2.373 1.00 0.00 N ATOM 100 CE2 TRP A 7 -7.263 -5.806 -1.923 1.00 0.00 C ATOM 101 CE3 TRP A 7 -5.710 -6.924 -0.451 1.00 0.00 C ATOM 102 CZ2 TRP A 7 -7.920 -7.000 -2.212 1.00 0.00 C ATOM 103 CZ3 TRP A 7 -6.362 -8.109 -0.738 1.00 0.00 C ATOM 104 CH2 TRP A 7 -7.457 -8.139 -1.613 1.00 0.00 C ATOM 0 H TRP A 7 -1.803 -3.722 0.673 1.00 0.00 H new ATOM 0 HA TRP A 7 -3.319 -4.892 -1.540 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -4.627 -4.257 0.811 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -4.745 -2.746 -0.070 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -6.540 -2.616 -1.983 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -8.243 -4.263 -3.022 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -4.867 -6.910 0.224 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -8.764 -7.025 -2.885 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -6.022 -9.026 -0.281 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -7.945 -9.081 -1.818 1.00 0.00 H new ATOM 115 N ILE A 8 -3.560 -2.404 -2.520 1.00 0.00 N ATOM 116 CA ILE A 8 -3.240 -1.226 -3.317 1.00 0.00 C ATOM 117 C ILE A 8 -3.174 0.029 -2.452 1.00 0.00 C ATOM 118 O ILE A 8 -3.738 0.076 -1.359 1.00 0.00 O ATOM 119 CB ILE A 8 -4.273 -1.008 -4.440 1.00 0.00 C ATOM 120 CG1 ILE A 8 -4.581 -2.329 -5.151 1.00 0.00 C ATOM 121 CG2 ILE A 8 -3.768 0.031 -5.432 1.00 0.00 C ATOM 122 CD1 ILE A 8 -6.043 -2.718 -5.096 1.00 0.00 C ATOM 0 H ILE A 8 -4.439 -2.855 -2.773 1.00 0.00 H new ATOM 0 HA ILE A 8 -2.262 -1.406 -3.762 1.00 0.00 H new ATOM 0 HB ILE A 8 -5.196 -0.637 -3.994 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -4.273 -2.252 -6.194 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -3.985 -3.123 -4.700 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -4.509 0.173 -6.219 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -3.601 0.976 -4.915 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -2.832 -0.312 -5.873 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -6.188 -3.663 -5.619 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -6.351 -2.828 -4.056 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -6.644 -1.943 -5.573 1.00 0.00 H new ATOM 134 N GLU A 9 -2.478 1.045 -2.954 1.00 0.00 N ATOM 135 CA GLU A 9 -2.331 2.309 -2.239 1.00 0.00 C ATOM 136 C GLU A 9 -3.365 3.322 -2.711 1.00 0.00 C ATOM 137 O GLU A 9 -4.143 3.053 -3.625 1.00 0.00 O ATOM 138 CB GLU A 9 -0.919 2.868 -2.445 1.00 0.00 C ATOM 139 CG GLU A 9 -0.275 3.388 -1.170 1.00 0.00 C ATOM 140 CD GLU A 9 1.024 4.124 -1.432 1.00 0.00 C ATOM 141 OE1 GLU A 9 1.280 5.181 -0.856 1.00 0.00 O ATOM 0 H GLU A 9 -2.005 1.017 -3.857 1.00 0.00 H new ATOM 0 HA GLU A 9 -2.492 2.122 -1.177 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -0.287 2.087 -2.868 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -0.961 3.676 -3.176 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -0.971 4.056 -0.662 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -0.086 2.553 -0.496 1.00 0.00 H new ATOM 148 N ARG A 10 -3.370 4.486 -2.075 1.00 0.00 N ATOM 149 CA ARG A 10 -4.310 5.544 -2.424 1.00 0.00 C ATOM 150 C ARG A 10 -3.745 6.463 -3.511 1.00 0.00 C ATOM 151 O ARG A 10 -4.445 6.793 -4.467 1.00 0.00 O ATOM 152 CB ARG A 10 -4.675 6.361 -1.181 1.00 0.00 C ATOM 153 CG ARG A 10 -5.671 7.477 -1.457 1.00 0.00 C ATOM 154 CD ARG A 10 -5.389 8.699 -0.598 1.00 0.00 C ATOM 155 NE ARG A 10 -6.205 9.846 -0.991 1.00 0.00 N ATOM 156 CZ ARG A 10 -6.416 10.907 -0.215 1.00 0.00 C ATOM 157 NH1 ARG A 10 -5.880 10.968 0.998 1.00 0.00 N ATOM 158 NH2 ARG A 10 -7.169 11.908 -0.652 1.00 0.00 N ATOM 0 H ARG A 10 -2.733 4.722 -1.314 1.00 0.00 H new ATOM 0 HA ARG A 10 -5.209 5.071 -2.820 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -5.090 5.693 -0.426 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -3.767 6.792 -0.760 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -5.627 7.753 -2.510 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -6.682 7.120 -1.263 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -5.581 8.459 0.448 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -4.334 8.961 -0.676 1.00 0.00 H new ATOM 0 HE ARG A 10 -6.638 9.833 -1.914 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -5.303 10.199 1.340 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -6.045 11.783 1.588 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -7.586 11.864 -1.582 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -7.331 12.721 -0.058 1.00 0.00 H new ATOM 172 N PRO A 11 -2.472 6.892 -3.389 1.00 0.00 N ATOM 173 CA PRO A 11 -1.850 7.771 -4.377 1.00 0.00 C ATOM 174 C PRO A 11 -1.314 7.004 -5.581 1.00 0.00 C ATOM 175 O PRO A 11 -1.501 7.415 -6.726 1.00 0.00 O ATOM 176 CB PRO A 11 -0.707 8.407 -3.594 1.00 0.00 C ATOM 177 CG PRO A 11 -0.303 7.367 -2.605 1.00 0.00 C ATOM 178 CD PRO A 11 -1.542 6.563 -2.289 1.00 0.00 C ATOM 0 HA PRO A 11 -2.556 8.489 -4.795 1.00 0.00 H new ATOM 0 HB2 PRO A 11 0.122 8.674 -4.249 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -1.028 9.323 -3.097 1.00 0.00 H new ATOM 0 HG2 PRO A 11 0.479 6.728 -3.014 1.00 0.00 H new ATOM 0 HG3 PRO A 11 0.100 7.827 -1.703 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -1.327 5.495 -2.254 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -1.958 6.836 -1.319 1.00 0.00 H new ATOM 186 N SER A 12 -0.648 5.889 -5.309 1.00 0.00 N ATOM 187 CA SER A 12 -0.082 5.055 -6.366 1.00 0.00 C ATOM 188 C SER A 12 0.688 3.877 -5.775 1.00 0.00 C ATOM 189 O SER A 12 1.489 4.045 -4.855 1.00 0.00 O ATOM 190 CB SER A 12 0.844 5.881 -7.263 1.00 0.00 C ATOM 191 OG SER A 12 1.784 6.610 -6.492 1.00 0.00 O ATOM 0 H SER A 12 -0.485 5.539 -4.365 1.00 0.00 H new ATOM 0 HA SER A 12 -0.906 4.668 -6.966 1.00 0.00 H new ATOM 0 HB2 SER A 12 1.369 5.222 -7.954 1.00 0.00 H new ATOM 0 HB3 SER A 12 0.252 6.569 -7.866 1.00 0.00 H new ATOM 0 HG SER A 12 2.364 7.128 -7.088 1.00 0.00 H new ATOM 197 N GLY A 13 0.444 2.687 -6.312 1.00 0.00 N ATOM 198 CA GLY A 13 1.124 1.501 -5.827 1.00 0.00 C ATOM 199 C GLY A 13 0.294 0.719 -4.826 1.00 0.00 C ATOM 200 O GLY A 13 -0.922 0.611 -4.969 1.00 0.00 O ATOM 0 H GLY A 13 -0.213 2.523 -7.075 1.00 0.00 H new ATOM 0 HA2 GLY A 13 1.369 0.857 -6.671 1.00 0.00 H new ATOM 0 HA3 GLY A 13 2.067 1.792 -5.363 1.00 0.00 H new ATOM 204 N TRP A 14 0.957 0.174 -3.811 1.00 0.00 N ATOM 205 CA TRP A 14 0.282 -0.604 -2.778 1.00 0.00 C ATOM 206 C TRP A 14 0.604 -0.052 -1.392 1.00 0.00 C ATOM 207 O TRP A 14 1.313 0.947 -1.264 1.00 0.00 O ATOM 208 CB TRP A 14 0.695 -2.075 -2.868 1.00 0.00 C ATOM 209 CG TRP A 14 -0.148 -2.882 -3.812 1.00 0.00 C ATOM 210 CD1 TRP A 14 -0.624 -2.494 -5.033 1.00 0.00 C ATOM 211 CD2 TRP A 14 -0.610 -4.222 -3.610 1.00 0.00 C ATOM 212 NE1 TRP A 14 -1.354 -3.510 -5.599 1.00 0.00 N ATOM 213 CE2 TRP A 14 -1.359 -4.582 -4.746 1.00 0.00 C ATOM 214 CE3 TRP A 14 -0.462 -5.150 -2.580 1.00 0.00 C ATOM 215 CZ2 TRP A 14 -1.958 -5.833 -4.876 1.00 0.00 C ATOM 216 CZ3 TRP A 14 -1.055 -6.391 -2.709 1.00 0.00 C ATOM 217 CH2 TRP A 14 -1.795 -6.723 -3.851 1.00 0.00 C ATOM 0 H TRP A 14 1.965 0.257 -3.682 1.00 0.00 H new ATOM 0 HA TRP A 14 -0.793 -0.529 -2.939 1.00 0.00 H new ATOM 0 HB2 TRP A 14 1.736 -2.132 -3.185 1.00 0.00 H new ATOM 0 HB3 TRP A 14 0.640 -2.520 -1.875 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -0.451 -1.529 -5.486 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -1.817 -3.473 -6.507 1.00 0.00 H new ATOM 0 HE3 TRP A 14 0.107 -4.903 -1.696 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 -2.531 -6.091 -5.755 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -0.946 -7.117 -1.917 1.00 0.00 H new ATOM 0 HH2 TRP A 14 -2.246 -7.702 -3.923 1.00 0.00 H new ATOM 228 N TYR A 15 0.085 -0.705 -0.354 1.00 0.00 N ATOM 229 CA TYR A 15 0.327 -0.269 1.016 1.00 0.00 C ATOM 230 C TYR A 15 0.359 -1.458 1.974 1.00 0.00 C ATOM 231 O TYR A 15 0.030 -2.582 1.595 1.00 0.00 O ATOM 232 CB TYR A 15 -0.742 0.748 1.448 1.00 0.00 C ATOM 233 CG TYR A 15 -1.951 0.138 2.131 1.00 0.00 C ATOM 234 CD1 TYR A 15 -2.567 -0.996 1.618 1.00 0.00 C ATOM 235 CD2 TYR A 15 -2.474 0.701 3.289 1.00 0.00 C ATOM 236 CE1 TYR A 15 -3.669 -1.552 2.240 1.00 0.00 C ATOM 237 CE2 TYR A 15 -3.575 0.151 3.915 1.00 0.00 C ATOM 238 CZ TYR A 15 -4.169 -0.976 3.386 1.00 0.00 C ATOM 239 OH TYR A 15 -5.266 -1.528 4.009 1.00 0.00 O ATOM 0 H TYR A 15 -0.503 -1.534 -0.437 1.00 0.00 H new ATOM 0 HA TYR A 15 1.303 0.214 1.053 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -0.285 1.471 2.124 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -1.077 1.300 0.569 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -2.179 -1.451 0.719 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -2.012 1.583 3.706 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -4.136 -2.435 1.829 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -3.969 0.601 4.814 1.00 0.00 H new ATOM 0 HH TYR A 15 -5.490 -1.001 4.804 1.00 0.00 H new ATOM 249 N PHE A 16 0.756 -1.199 3.215 1.00 0.00 N ATOM 250 CA PHE A 16 0.831 -2.245 4.230 1.00 0.00 C ATOM 251 C PHE A 16 -0.429 -2.258 5.092 1.00 0.00 C ATOM 252 O PHE A 16 -1.177 -1.281 5.127 1.00 0.00 O ATOM 253 CB PHE A 16 2.063 -2.038 5.112 1.00 0.00 C ATOM 254 CG PHE A 16 3.324 -2.604 4.525 1.00 0.00 C ATOM 255 CD1 PHE A 16 3.786 -3.851 4.915 1.00 0.00 C ATOM 256 CD2 PHE A 16 4.047 -1.889 3.584 1.00 0.00 C ATOM 257 CE1 PHE A 16 4.947 -4.375 4.376 1.00 0.00 C ATOM 258 CE2 PHE A 16 5.209 -2.406 3.042 1.00 0.00 C ATOM 259 CZ PHE A 16 5.659 -3.651 3.439 1.00 0.00 C ATOM 0 H PHE A 16 1.031 -0.273 3.543 1.00 0.00 H new ATOM 0 HA PHE A 16 0.912 -3.206 3.722 1.00 0.00 H new ATOM 0 HB2 PHE A 16 2.200 -0.971 5.286 1.00 0.00 H new ATOM 0 HB3 PHE A 16 1.886 -2.499 6.084 1.00 0.00 H new ATOM 0 HD1 PHE A 16 3.233 -4.420 5.648 1.00 0.00 H new ATOM 0 HD2 PHE A 16 3.699 -0.916 3.270 1.00 0.00 H new ATOM 0 HE1 PHE A 16 5.296 -5.348 4.687 1.00 0.00 H new ATOM 0 HE2 PHE A 16 5.764 -1.838 2.310 1.00 0.00 H new ATOM 0 HZ PHE A 16 6.566 -4.058 3.017 1.00 0.00 H new ATOM 269 N PRO A 17 -0.681 -3.371 5.802 1.00 0.00 N ATOM 270 CA PRO A 17 -1.856 -3.505 6.666 1.00 0.00 C ATOM 271 C PRO A 17 -1.732 -2.680 7.943 1.00 0.00 C ATOM 272 O PRO A 17 -0.626 -2.393 8.403 1.00 0.00 O ATOM 273 CB PRO A 17 -1.886 -4.997 6.995 1.00 0.00 C ATOM 274 CG PRO A 17 -0.466 -5.433 6.895 1.00 0.00 C ATOM 275 CD PRO A 17 0.158 -4.585 5.819 1.00 0.00 C ATOM 0 HA PRO A 17 -2.763 -3.144 6.181 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -2.286 -5.175 7.993 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -2.519 -5.544 6.296 1.00 0.00 H new ATOM 0 HG2 PRO A 17 0.051 -5.298 7.845 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -0.400 -6.492 6.644 1.00 0.00 H new ATOM 0 HD2 PRO A 17 1.198 -4.350 6.046 1.00 0.00 H new ATOM 0 HD3 PRO A 17 0.149 -5.092 4.854 1.00 0.00 H new ATOM 283 N ILE A 18 -2.872 -2.303 8.512 1.00 0.00 N ATOM 284 CA ILE A 18 -2.890 -1.512 9.736 1.00 0.00 C ATOM 285 C ILE A 18 -3.790 -2.150 10.790 1.00 0.00 C ATOM 286 CB ILE A 18 -3.373 -0.073 9.467 1.00 0.00 C ATOM 287 CG1 ILE A 18 -2.579 0.547 8.315 1.00 0.00 C ATOM 288 CG2 ILE A 18 -3.245 0.776 10.724 1.00 0.00 C ATOM 289 CD1 ILE A 18 -1.108 0.731 8.624 1.00 0.00 C ATOM 0 H ILE A 18 -3.795 -2.533 8.145 1.00 0.00 H new ATOM 0 HA ILE A 18 -1.866 -1.481 10.108 1.00 0.00 H new ATOM 0 HB ILE A 18 -4.425 -0.107 9.183 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -2.680 -0.085 7.433 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -3.013 1.515 8.065 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -3.590 1.789 10.516 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -3.851 0.342 11.519 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -2.202 0.806 11.038 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -0.608 1.175 7.763 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -0.997 1.388 9.487 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -0.659 -0.237 8.845 1.00 0.00 H new TER 301 ILE A 18