USER MOD reduce.3.24.130724 H: found=0, std=0, add=147, 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 Single : A 1 GLY N :NH3+ -92:sc= 1.32 (180deg=-1.05) USER MOD Single : A 12 SER OG : rot 180:sc= -0.168 USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.760 3.364 -1.932 1.00 0.00 N ATOM 2 CA GLY A 1 3.068 3.959 -2.145 1.00 0.00 C ATOM 3 C GLY A 1 4.049 2.996 -2.788 1.00 0.00 C ATOM 4 O GLY A 1 4.836 3.388 -3.649 1.00 0.00 O ATOM 0 H2 GLY A 1 1.153 3.555 -2.755 1.00 0.00 H new ATOM 0 H3 GLY A 1 1.862 2.336 -1.809 1.00 0.00 H new ATOM 0 HA2 GLY A 1 2.963 4.841 -2.777 1.00 0.00 H new ATOM 0 HA3 GLY A 1 3.469 4.297 -1.190 1.00 0.00 H new ATOM 8 N LEU A 2 4.003 1.736 -2.370 1.00 0.00 N ATOM 9 CA LEU A 2 4.896 0.716 -2.913 1.00 0.00 C ATOM 10 C LEU A 2 4.131 -0.578 -3.186 1.00 0.00 C ATOM 11 O LEU A 2 3.302 -0.997 -2.380 1.00 0.00 O ATOM 12 CB LEU A 2 6.061 0.445 -1.950 1.00 0.00 C ATOM 13 CG LEU A 2 5.875 0.978 -0.526 1.00 0.00 C ATOM 14 CD1 LEU A 2 4.853 0.141 0.229 1.00 0.00 C ATOM 15 CD2 LEU A 2 7.205 0.991 0.214 1.00 0.00 C ATOM 0 H LEU A 2 3.358 1.395 -1.657 1.00 0.00 H new ATOM 0 HA LEU A 2 5.301 1.089 -3.854 1.00 0.00 H new ATOM 0 HB2 LEU A 2 6.224 -0.631 -1.898 1.00 0.00 H new ATOM 0 HB3 LEU A 2 6.966 0.885 -2.369 1.00 0.00 H new ATOM 0 HG LEU A 2 5.503 2.001 -0.587 1.00 0.00 H new ATOM 0 HD11 LEU A 2 4.734 0.535 1.238 1.00 0.00 H new ATOM 0 HD12 LEU A 2 3.896 0.180 -0.291 1.00 0.00 H new ATOM 0 HD13 LEU A 2 5.196 -0.892 0.281 1.00 0.00 H new ATOM 0 HD21 LEU A 2 7.056 1.372 1.224 1.00 0.00 H new ATOM 0 HD22 LEU A 2 7.604 -0.022 0.264 1.00 0.00 H new ATOM 0 HD23 LEU A 2 7.910 1.632 -0.315 1.00 0.00 H new ATOM 27 N PRO A 3 4.396 -1.231 -4.334 1.00 0.00 N ATOM 28 CA PRO A 3 3.722 -2.479 -4.709 1.00 0.00 C ATOM 29 C PRO A 3 3.661 -3.483 -3.564 1.00 0.00 C ATOM 30 O PRO A 3 2.747 -4.304 -3.495 1.00 0.00 O ATOM 31 CB PRO A 3 4.591 -3.014 -5.847 1.00 0.00 C ATOM 32 CG PRO A 3 5.174 -1.796 -6.473 1.00 0.00 C ATOM 33 CD PRO A 3 5.369 -0.802 -5.358 1.00 0.00 C ATOM 0 HA PRO A 3 2.681 -2.312 -4.986 1.00 0.00 H new ATOM 0 HB2 PRO A 3 5.369 -3.680 -5.473 1.00 0.00 H new ATOM 0 HB3 PRO A 3 4.000 -3.585 -6.563 1.00 0.00 H new ATOM 0 HG2 PRO A 3 6.122 -2.025 -6.961 1.00 0.00 H new ATOM 0 HG3 PRO A 3 4.510 -1.396 -7.239 1.00 0.00 H new ATOM 0 HD2 PRO A 3 6.389 -0.824 -4.975 1.00 0.00 H new ATOM 0 HD3 PRO A 3 5.176 0.218 -5.692 1.00 0.00 H new ATOM 41 N ILE A 4 4.638 -3.412 -2.667 1.00 0.00 N ATOM 42 CA ILE A 4 4.687 -4.317 -1.526 1.00 0.00 C ATOM 43 C ILE A 4 3.742 -3.857 -0.422 1.00 0.00 C ATOM 44 O ILE A 4 3.442 -2.668 -0.304 1.00 0.00 O ATOM 45 CB ILE A 4 6.113 -4.430 -0.955 1.00 0.00 C ATOM 46 CG1 ILE A 4 6.625 -3.057 -0.519 1.00 0.00 C ATOM 47 CG2 ILE A 4 7.048 -5.047 -1.984 1.00 0.00 C ATOM 48 CD1 ILE A 4 7.550 -3.112 0.679 1.00 0.00 C ATOM 0 H ILE A 4 5.404 -2.740 -2.708 1.00 0.00 H new ATOM 0 HA ILE A 4 4.373 -5.297 -1.886 1.00 0.00 H new ATOM 0 HB ILE A 4 6.086 -5.080 -0.080 1.00 0.00 H new ATOM 0 HG12 ILE A 4 7.150 -2.592 -1.353 1.00 0.00 H new ATOM 0 HG13 ILE A 4 5.774 -2.418 -0.282 1.00 0.00 H new ATOM 0 HG21 ILE A 4 8.052 -5.120 -1.566 1.00 0.00 H new ATOM 0 HG22 ILE A 4 6.692 -6.043 -2.249 1.00 0.00 H new ATOM 0 HG23 ILE A 4 7.071 -4.421 -2.876 1.00 0.00 H new ATOM 0 HD11 ILE A 4 7.875 -2.103 0.934 1.00 0.00 H new ATOM 0 HD12 ILE A 4 7.022 -3.548 1.527 1.00 0.00 H new ATOM 0 HD13 ILE A 4 8.420 -3.724 0.439 1.00 0.00 H new ATOM 60 N GLY A 5 3.277 -4.803 0.387 1.00 0.00 N ATOM 61 CA GLY A 5 2.370 -4.474 1.471 1.00 0.00 C ATOM 62 C GLY A 5 1.241 -5.475 1.613 1.00 0.00 C ATOM 63 O GLY A 5 1.481 -6.671 1.779 1.00 0.00 O ATOM 0 H GLY A 5 3.512 -5.793 0.311 1.00 0.00 H new ATOM 0 HA2 GLY A 5 2.929 -4.428 2.406 1.00 0.00 H new ATOM 0 HA3 GLY A 5 1.951 -3.482 1.301 1.00 0.00 H new ATOM 67 N TRP A 6 0.007 -4.985 1.554 1.00 0.00 N ATOM 68 CA TRP A 6 -1.165 -5.848 1.684 1.00 0.00 C ATOM 69 C TRP A 6 -2.129 -5.652 0.518 1.00 0.00 C ATOM 70 O TRP A 6 -2.630 -6.621 -0.054 1.00 0.00 O ATOM 71 CB TRP A 6 -1.880 -5.567 3.008 1.00 0.00 C ATOM 72 CG TRP A 6 -3.124 -6.382 3.200 1.00 0.00 C ATOM 73 CD1 TRP A 6 -4.404 -6.003 2.911 1.00 0.00 C ATOM 74 CD2 TRP A 6 -3.208 -7.712 3.723 1.00 0.00 C ATOM 75 NE1 TRP A 6 -5.277 -7.016 3.223 1.00 0.00 N ATOM 76 CE2 TRP A 6 -4.568 -8.076 3.724 1.00 0.00 C ATOM 77 CE3 TRP A 6 -2.265 -8.632 4.191 1.00 0.00 C ATOM 78 CZ2 TRP A 6 -5.006 -9.320 4.174 1.00 0.00 C ATOM 79 CZ3 TRP A 6 -2.702 -9.865 4.638 1.00 0.00 C ATOM 80 CH2 TRP A 6 -4.062 -10.199 4.625 1.00 0.00 C ATOM 0 H TRP A 6 -0.209 -3.997 1.417 1.00 0.00 H new ATOM 0 HA TRP A 6 -0.824 -6.883 1.671 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -1.194 -5.766 3.832 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -2.137 -4.509 3.056 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -4.688 -5.047 2.498 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -6.289 -6.984 3.101 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -1.214 -8.384 4.203 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -6.054 -9.580 4.167 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -1.983 -10.583 5.003 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -4.371 -11.171 4.979 1.00 0.00 H new ATOM 91 N TRP A 7 -2.394 -4.396 0.173 1.00 0.00 N ATOM 92 CA TRP A 7 -3.309 -4.082 -0.920 1.00 0.00 C ATOM 93 C TRP A 7 -2.880 -2.816 -1.647 1.00 0.00 C ATOM 94 O TRP A 7 -1.877 -2.196 -1.305 1.00 0.00 O ATOM 95 CB TRP A 7 -4.733 -3.919 -0.389 1.00 0.00 C ATOM 96 CG TRP A 7 -5.784 -4.413 -1.336 1.00 0.00 C ATOM 97 CD1 TRP A 7 -5.648 -5.398 -2.274 1.00 0.00 C ATOM 98 CD2 TRP A 7 -7.134 -3.945 -1.440 1.00 0.00 C ATOM 99 NE1 TRP A 7 -6.830 -5.570 -2.953 1.00 0.00 N ATOM 100 CE2 TRP A 7 -7.757 -4.689 -2.460 1.00 0.00 C ATOM 101 CE3 TRP A 7 -7.876 -2.968 -0.770 1.00 0.00 C ATOM 102 CZ2 TRP A 7 -9.086 -4.488 -2.823 1.00 0.00 C ATOM 103 CZ3 TRP A 7 -9.195 -2.769 -1.132 1.00 0.00 C ATOM 104 CH2 TRP A 7 -9.789 -3.526 -2.150 1.00 0.00 C ATOM 0 H TRP A 7 -1.989 -3.580 0.633 1.00 0.00 H new ATOM 0 HA TRP A 7 -3.283 -4.910 -1.628 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -4.824 -4.456 0.555 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -4.914 -2.866 -0.175 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -4.743 -5.959 -2.455 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -6.991 -6.243 -3.702 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -7.427 -2.379 0.016 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -9.546 -5.071 -3.608 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -9.778 -2.017 -0.621 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -10.822 -3.347 -2.409 1.00 0.00 H new ATOM 115 N ILE A 8 -3.649 -2.448 -2.659 1.00 0.00 N ATOM 116 CA ILE A 8 -3.359 -1.256 -3.450 1.00 0.00 C ATOM 117 C ILE A 8 -3.318 -0.005 -2.579 1.00 0.00 C ATOM 118 O ILE A 8 -3.873 0.020 -1.480 1.00 0.00 O ATOM 119 CB ILE A 8 -4.398 -1.056 -4.569 1.00 0.00 C ATOM 120 CG1 ILE A 8 -4.667 -2.378 -5.295 1.00 0.00 C ATOM 121 CG2 ILE A 8 -3.921 0.007 -5.548 1.00 0.00 C ATOM 122 CD1 ILE A 8 -6.099 -2.854 -5.169 1.00 0.00 C ATOM 0 H ILE A 8 -4.482 -2.957 -2.955 1.00 0.00 H new ATOM 0 HA ILE A 8 -2.378 -1.411 -3.898 1.00 0.00 H new ATOM 0 HB ILE A 8 -5.332 -0.718 -4.120 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -4.423 -2.260 -6.351 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -4.001 -3.144 -4.898 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -4.665 0.138 -6.334 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -3.780 0.950 -5.021 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -2.976 -0.305 -5.992 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -6.218 -3.795 -5.707 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -6.341 -3.004 -4.117 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -6.770 -2.106 -5.593 1.00 0.00 H new ATOM 134 N GLU A 9 -2.652 1.029 -3.081 1.00 0.00 N ATOM 135 CA GLU A 9 -2.527 2.290 -2.359 1.00 0.00 C ATOM 136 C GLU A 9 -3.505 3.323 -2.905 1.00 0.00 C ATOM 137 O GLU A 9 -4.215 3.069 -3.879 1.00 0.00 O ATOM 138 CB GLU A 9 -1.093 2.820 -2.465 1.00 0.00 C ATOM 139 CG GLU A 9 -0.530 3.330 -1.148 1.00 0.00 C ATOM 140 CD GLU A 9 0.797 4.047 -1.319 1.00 0.00 C ATOM 141 OE1 GLU A 9 0.951 5.195 -0.905 1.00 0.00 O ATOM 0 H GLU A 9 -2.188 1.018 -3.989 1.00 0.00 H new ATOM 0 HA GLU A 9 -2.764 2.109 -1.310 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -0.449 2.026 -2.842 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -1.067 3.627 -3.198 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -1.249 4.008 -0.688 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -0.400 2.492 -0.464 1.00 0.00 H new ATOM 148 N ARG A 10 -3.539 4.486 -2.268 1.00 0.00 N ATOM 149 CA ARG A 10 -4.434 5.559 -2.684 1.00 0.00 C ATOM 150 C ARG A 10 -3.769 6.469 -3.721 1.00 0.00 C ATOM 151 O ARG A 10 -4.359 6.764 -4.759 1.00 0.00 O ATOM 152 CB ARG A 10 -4.872 6.384 -1.474 1.00 0.00 C ATOM 153 CG ARG A 10 -6.305 6.885 -1.569 1.00 0.00 C ATOM 154 CD ARG A 10 -6.769 7.502 -0.259 1.00 0.00 C ATOM 155 NE ARG A 10 -6.356 8.898 -0.136 1.00 0.00 N ATOM 156 CZ ARG A 10 -6.931 9.771 0.689 1.00 0.00 C ATOM 157 NH1 ARG A 10 -7.941 9.397 1.465 1.00 0.00 N ATOM 158 NH2 ARG A 10 -6.495 11.022 0.739 1.00 0.00 N ATOM 0 H ARG A 10 -2.957 4.711 -1.461 1.00 0.00 H new ATOM 0 HA ARG A 10 -5.310 5.101 -3.144 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -4.766 5.779 -0.574 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -4.203 7.238 -1.365 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -6.381 7.624 -2.367 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -6.963 6.058 -1.836 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -7.855 7.438 -0.192 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -6.364 6.929 0.575 1.00 0.00 H new ATOM 0 HE ARG A 10 -5.582 9.223 -0.716 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -8.281 8.436 1.432 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -8.377 10.071 2.095 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -5.719 11.316 0.146 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -6.935 11.691 1.371 1.00 0.00 H new ATOM 172 N PRO A 11 -2.532 6.932 -3.457 1.00 0.00 N ATOM 173 CA PRO A 11 -1.814 7.809 -4.379 1.00 0.00 C ATOM 174 C PRO A 11 -1.146 7.042 -5.514 1.00 0.00 C ATOM 175 O PRO A 11 -1.109 7.506 -6.654 1.00 0.00 O ATOM 176 CB PRO A 11 -0.768 8.466 -3.483 1.00 0.00 C ATOM 177 CG PRO A 11 -0.476 7.448 -2.434 1.00 0.00 C ATOM 178 CD PRO A 11 -1.739 6.645 -2.245 1.00 0.00 C ATOM 0 HA PRO A 11 -2.478 8.516 -4.876 1.00 0.00 H new ATOM 0 HB2 PRO A 11 0.129 8.724 -4.045 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -1.146 9.390 -3.044 1.00 0.00 H new ATOM 0 HG2 PRO A 11 0.350 6.805 -2.738 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -0.179 7.928 -1.501 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -1.524 5.580 -2.152 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -2.270 6.944 -1.341 1.00 0.00 H new ATOM 186 N SER A 12 -0.620 5.865 -5.196 1.00 0.00 N ATOM 187 CA SER A 12 0.048 5.029 -6.191 1.00 0.00 C ATOM 188 C SER A 12 0.636 3.776 -5.548 1.00 0.00 C ATOM 189 O SER A 12 1.028 3.790 -4.382 1.00 0.00 O ATOM 190 CB SER A 12 1.154 5.819 -6.895 1.00 0.00 C ATOM 191 OG SER A 12 1.684 6.822 -6.047 1.00 0.00 O ATOM 0 H SER A 12 -0.642 5.466 -4.257 1.00 0.00 H new ATOM 0 HA SER A 12 -0.697 4.723 -6.926 1.00 0.00 H new ATOM 0 HB2 SER A 12 1.950 5.141 -7.203 1.00 0.00 H new ATOM 0 HB3 SER A 12 0.757 6.277 -7.801 1.00 0.00 H new ATOM 0 HG SER A 12 2.389 7.311 -6.520 1.00 0.00 H new ATOM 197 N GLY A 13 0.698 2.697 -6.321 1.00 0.00 N ATOM 198 CA GLY A 13 1.246 1.451 -5.815 1.00 0.00 C ATOM 199 C GLY A 13 0.329 0.772 -4.817 1.00 0.00 C ATOM 200 O GLY A 13 -0.893 0.842 -4.937 1.00 0.00 O ATOM 0 H GLY A 13 0.379 2.663 -7.289 1.00 0.00 H new ATOM 0 HA2 GLY A 13 1.432 0.775 -6.650 1.00 0.00 H new ATOM 0 HA3 GLY A 13 2.209 1.647 -5.343 1.00 0.00 H new ATOM 204 N TRP A 14 0.925 0.113 -3.826 1.00 0.00 N ATOM 205 CA TRP A 14 0.164 -0.586 -2.796 1.00 0.00 C ATOM 206 C TRP A 14 0.447 0.016 -1.421 1.00 0.00 C ATOM 207 O TRP A 14 1.229 0.958 -1.299 1.00 0.00 O ATOM 208 CB TRP A 14 0.515 -2.077 -2.796 1.00 0.00 C ATOM 209 CG TRP A 14 -0.217 -2.872 -3.837 1.00 0.00 C ATOM 210 CD1 TRP A 14 -0.645 -2.437 -5.059 1.00 0.00 C ATOM 211 CD2 TRP A 14 -0.603 -4.248 -3.746 1.00 0.00 C ATOM 212 NE1 TRP A 14 -1.274 -3.457 -5.731 1.00 0.00 N ATOM 213 CE2 TRP A 14 -1.259 -4.579 -4.945 1.00 0.00 C ATOM 214 CE3 TRP A 14 -0.456 -5.230 -2.765 1.00 0.00 C ATOM 215 CZ2 TRP A 14 -1.766 -5.853 -5.189 1.00 0.00 C ATOM 216 CZ3 TRP A 14 -0.960 -6.495 -3.007 1.00 0.00 C ATOM 217 CH2 TRP A 14 -1.608 -6.797 -4.211 1.00 0.00 C ATOM 0 H TRP A 14 1.937 0.049 -3.715 1.00 0.00 H new ATOM 0 HA TRP A 14 -0.897 -0.472 -3.016 1.00 0.00 H new ATOM 0 HB2 TRP A 14 1.588 -2.188 -2.955 1.00 0.00 H new ATOM 0 HB3 TRP A 14 0.294 -2.493 -1.813 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -0.509 -1.436 -5.442 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -1.685 -3.390 -6.662 1.00 0.00 H new ATOM 0 HE3 TRP A 14 0.042 -5.006 -1.833 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 -2.266 -6.088 -6.117 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -0.852 -7.263 -2.255 1.00 0.00 H new ATOM 0 HH2 TRP A 14 -1.990 -7.794 -4.371 1.00 0.00 H new ATOM 228 N TYR A 15 -0.187 -0.528 -0.386 1.00 0.00 N ATOM 229 CA TYR A 15 0.009 -0.032 0.973 1.00 0.00 C ATOM 230 C TYR A 15 0.265 -1.179 1.948 1.00 0.00 C ATOM 231 O TYR A 15 -0.015 -2.338 1.646 1.00 0.00 O ATOM 232 CB TYR A 15 -1.201 0.805 1.417 1.00 0.00 C ATOM 233 CG TYR A 15 -2.324 0.013 2.062 1.00 0.00 C ATOM 234 CD1 TYR A 15 -2.662 -1.259 1.611 1.00 0.00 C ATOM 235 CD2 TYR A 15 -3.048 0.544 3.123 1.00 0.00 C ATOM 236 CE1 TYR A 15 -3.686 -1.975 2.198 1.00 0.00 C ATOM 237 CE2 TYR A 15 -4.073 -0.169 3.716 1.00 0.00 C ATOM 238 CZ TYR A 15 -4.389 -1.426 3.249 1.00 0.00 C ATOM 239 OH TYR A 15 -5.410 -2.138 3.836 1.00 0.00 O ATOM 0 H TYR A 15 -0.838 -1.309 -0.462 1.00 0.00 H new ATOM 0 HA TYR A 15 0.892 0.608 0.977 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -0.860 1.564 2.121 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -1.599 1.331 0.549 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -2.114 -1.694 0.788 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -2.806 1.530 3.490 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -3.935 -2.961 1.835 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -4.624 0.257 4.542 1.00 0.00 H new ATOM 0 HH TYR A 15 -5.802 -1.609 4.562 1.00 0.00 H new ATOM 249 N PHE A 16 0.801 -0.845 3.117 1.00 0.00 N ATOM 250 CA PHE A 16 1.098 -1.845 4.136 1.00 0.00 C ATOM 251 C PHE A 16 -0.093 -2.040 5.073 1.00 0.00 C ATOM 252 O PHE A 16 -0.826 -1.095 5.364 1.00 0.00 O ATOM 253 CB PHE A 16 2.333 -1.431 4.940 1.00 0.00 C ATOM 254 CG PHE A 16 3.575 -2.190 4.568 1.00 0.00 C ATOM 255 CD1 PHE A 16 4.380 -2.748 5.546 1.00 0.00 C ATOM 256 CD2 PHE A 16 3.934 -2.343 3.239 1.00 0.00 C ATOM 257 CE1 PHE A 16 5.522 -3.447 5.206 1.00 0.00 C ATOM 258 CE2 PHE A 16 5.075 -3.041 2.892 1.00 0.00 C ATOM 259 CZ PHE A 16 5.871 -3.593 3.877 1.00 0.00 C ATOM 0 H PHE A 16 1.039 0.111 3.382 1.00 0.00 H new ATOM 0 HA PHE A 16 1.299 -2.791 3.634 1.00 0.00 H new ATOM 0 HB2 PHE A 16 2.511 -0.366 4.794 1.00 0.00 H new ATOM 0 HB3 PHE A 16 2.132 -1.578 6.001 1.00 0.00 H new ATOM 0 HD1 PHE A 16 4.112 -2.636 6.586 1.00 0.00 H new ATOM 0 HD2 PHE A 16 3.315 -1.912 2.466 1.00 0.00 H new ATOM 0 HE1 PHE A 16 6.141 -3.879 5.978 1.00 0.00 H new ATOM 0 HE2 PHE A 16 5.344 -3.155 1.852 1.00 0.00 H new ATOM 0 HZ PHE A 16 6.764 -4.138 3.609 1.00 0.00 H new ATOM 269 N PRO A 17 -0.301 -3.275 5.561 1.00 0.00 N ATOM 270 CA PRO A 17 -1.405 -3.590 6.468 1.00 0.00 C ATOM 271 C PRO A 17 -1.119 -3.154 7.903 1.00 0.00 C ATOM 272 O PRO A 17 -0.121 -2.486 8.170 1.00 0.00 O ATOM 273 CB PRO A 17 -1.498 -5.112 6.380 1.00 0.00 C ATOM 274 CG PRO A 17 -0.104 -5.554 6.094 1.00 0.00 C ATOM 275 CD PRO A 17 0.526 -4.463 5.267 1.00 0.00 C ATOM 0 HA PRO A 17 -2.325 -3.073 6.194 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -1.868 -5.542 7.311 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -2.183 -5.423 5.591 1.00 0.00 H new ATOM 0 HG2 PRO A 17 0.451 -5.710 7.019 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -0.100 -6.502 5.555 1.00 0.00 H new ATOM 0 HD2 PRO A 17 1.568 -4.303 5.543 1.00 0.00 H new ATOM 0 HD3 PRO A 17 0.512 -4.707 4.205 1.00 0.00 H new ATOM 283 N ILE A 18 -2.000 -3.539 8.821 1.00 0.00 N ATOM 284 CA ILE A 18 -1.840 -3.188 10.226 1.00 0.00 C ATOM 285 C ILE A 18 -1.382 -4.391 11.044 1.00 0.00 C ATOM 286 CB ILE A 18 -3.153 -2.638 10.822 1.00 0.00 C ATOM 287 CG1 ILE A 18 -2.929 -2.159 12.258 1.00 0.00 C ATOM 288 CG2 ILE A 18 -4.246 -3.698 10.775 1.00 0.00 C ATOM 289 CD1 ILE A 18 -2.054 -0.927 12.355 1.00 0.00 C ATOM 0 H ILE A 18 -2.831 -4.094 8.616 1.00 0.00 H new ATOM 0 HA ILE A 18 -1.078 -2.411 10.274 1.00 0.00 H new ATOM 0 HB ILE A 18 -3.475 -1.787 10.222 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -3.895 -1.946 12.716 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -2.474 -2.964 12.834 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -5.165 -3.293 11.199 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -4.423 -3.992 9.741 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -3.933 -4.569 11.351 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -1.938 -0.644 13.401 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -1.075 -1.141 11.927 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -2.518 -0.107 11.807 1.00 0.00 H new TER 301 ILE A 18