USER MOD reduce.3.24.130724 H: found=0, std=0, add=162, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 162 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 Single : A 1 LEU N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 CYS SG : rot 180:sc=-0.00424 USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 36.407 23.509 6.526 1.00 0.00 N ATOM 2 CA LEU A 1 35.608 22.449 7.176 1.00 0.00 C ATOM 3 C LEU A 1 34.657 23.060 8.218 1.00 0.00 C ATOM 4 O LEU A 1 34.857 22.883 9.419 1.00 0.00 O ATOM 5 CB LEU A 1 36.546 21.374 7.775 1.00 0.00 C ATOM 6 CG LEU A 1 35.821 20.072 8.185 1.00 0.00 C ATOM 7 CD1 LEU A 1 35.738 19.093 7.009 1.00 0.00 C ATOM 8 CD2 LEU A 1 36.566 19.368 9.322 1.00 0.00 C ATOM 0 H1 LEU A 1 37.045 23.082 5.824 1.00 0.00 H new ATOM 0 H2 LEU A 1 35.771 24.181 6.052 1.00 0.00 H new ATOM 0 H3 LEU A 1 36.968 24.011 7.244 1.00 0.00 H new ATOM 0 HA LEU A 1 34.982 21.951 6.435 1.00 0.00 H new ATOM 0 HB2 LEU A 1 37.320 21.134 7.046 1.00 0.00 H new ATOM 0 HB3 LEU A 1 37.049 21.790 8.648 1.00 0.00 H new ATOM 0 HG LEU A 1 34.819 20.357 8.507 1.00 0.00 H new ATOM 0 HD11 LEU A 1 35.223 18.186 7.326 1.00 0.00 H new ATOM 0 HD12 LEU A 1 35.188 19.555 6.189 1.00 0.00 H new ATOM 0 HD13 LEU A 1 36.744 18.841 6.674 1.00 0.00 H new ATOM 0 HD21 LEU A 1 36.037 18.455 9.593 1.00 0.00 H new ATOM 0 HD22 LEU A 1 37.576 19.119 8.996 1.00 0.00 H new ATOM 0 HD23 LEU A 1 36.617 20.028 10.188 1.00 0.00 H new ATOM 22 N GLU A 2 33.643 23.820 7.796 1.00 0.00 N ATOM 23 CA GLU A 2 32.692 24.485 8.704 1.00 0.00 C ATOM 24 C GLU A 2 31.615 23.514 9.214 1.00 0.00 C ATOM 25 O GLU A 2 30.574 23.336 8.579 1.00 0.00 O ATOM 26 CB GLU A 2 32.040 25.713 8.047 1.00 0.00 C ATOM 27 CG GLU A 2 33.037 26.865 7.903 1.00 0.00 C ATOM 28 CD GLU A 2 32.387 28.217 7.590 1.00 0.00 C ATOM 29 OE1 GLU A 2 31.358 28.572 8.210 1.00 0.00 O ATOM 30 OE2 GLU A 2 32.944 28.982 6.764 1.00 0.00 O ATOM 0 H GLU A 2 33.454 23.995 6.809 1.00 0.00 H new ATOM 0 HA GLU A 2 33.270 24.828 9.562 1.00 0.00 H new ATOM 0 HB2 GLU A 2 31.653 25.440 7.065 1.00 0.00 H new ATOM 0 HB3 GLU A 2 31.189 26.039 8.645 1.00 0.00 H new ATOM 0 HG2 GLU A 2 33.609 26.954 8.826 1.00 0.00 H new ATOM 0 HG3 GLU A 2 33.745 26.622 7.111 1.00 0.00 H new ATOM 37 N ALA A 3 31.836 22.881 10.371 1.00 0.00 N ATOM 38 CA ALA A 3 30.933 21.877 10.950 1.00 0.00 C ATOM 39 C ALA A 3 30.900 21.939 12.494 1.00 0.00 C ATOM 40 O ALA A 3 31.868 21.549 13.150 1.00 0.00 O ATOM 41 CB ALA A 3 31.360 20.490 10.443 1.00 0.00 C ATOM 0 H ALA A 3 32.663 23.054 10.943 1.00 0.00 H new ATOM 0 HA ALA A 3 29.913 22.086 10.628 1.00 0.00 H new ATOM 0 HB1 ALA A 3 30.700 19.730 10.863 1.00 0.00 H new ATOM 0 HB2 ALA A 3 31.297 20.465 9.355 1.00 0.00 H new ATOM 0 HB3 ALA A 3 32.386 20.290 10.751 1.00 0.00 H new ATOM 47 N ILE A 4 29.791 22.452 13.051 1.00 0.00 N ATOM 48 CA ILE A 4 29.547 22.630 14.499 1.00 0.00 C ATOM 49 C ILE A 4 28.044 22.453 14.838 1.00 0.00 C ATOM 50 O ILE A 4 27.333 23.444 15.069 1.00 0.00 O ATOM 51 CB ILE A 4 30.119 23.972 15.038 1.00 0.00 C ATOM 52 CG1 ILE A 4 29.833 25.182 14.116 1.00 0.00 C ATOM 53 CG2 ILE A 4 31.627 23.841 15.324 1.00 0.00 C ATOM 54 CD1 ILE A 4 30.143 26.532 14.772 1.00 0.00 C ATOM 0 H ILE A 4 29.004 22.769 12.484 1.00 0.00 H new ATOM 0 HA ILE A 4 30.094 21.842 15.018 1.00 0.00 H new ATOM 0 HB ILE A 4 29.593 24.177 15.971 1.00 0.00 H new ATOM 0 HG12 ILE A 4 30.425 25.084 13.206 1.00 0.00 H new ATOM 0 HG13 ILE A 4 28.785 25.163 13.818 1.00 0.00 H new ATOM 0 HG21 ILE A 4 32.010 24.790 15.700 1.00 0.00 H new ATOM 0 HG22 ILE A 4 31.790 23.063 16.070 1.00 0.00 H new ATOM 0 HG23 ILE A 4 32.150 23.578 14.405 1.00 0.00 H new ATOM 0 HD11 ILE A 4 29.920 27.337 14.071 1.00 0.00 H new ATOM 0 HD12 ILE A 4 29.532 26.650 15.667 1.00 0.00 H new ATOM 0 HD13 ILE A 4 31.198 26.570 15.045 1.00 0.00 H new ATOM 66 N PRO A 5 27.526 21.206 14.843 1.00 0.00 N ATOM 67 CA PRO A 5 26.125 20.921 15.168 1.00 0.00 C ATOM 68 C PRO A 5 25.802 21.136 16.656 1.00 0.00 C ATOM 69 O PRO A 5 26.690 21.366 17.485 1.00 0.00 O ATOM 70 CB PRO A 5 25.907 19.462 14.745 1.00 0.00 C ATOM 71 CG PRO A 5 27.285 18.834 14.912 1.00 0.00 C ATOM 72 CD PRO A 5 28.229 19.968 14.520 1.00 0.00 C ATOM 0 HA PRO A 5 25.456 21.605 14.646 1.00 0.00 H new ATOM 0 HB2 PRO A 5 25.163 18.969 15.371 1.00 0.00 H new ATOM 0 HB3 PRO A 5 25.555 19.391 13.716 1.00 0.00 H new ATOM 0 HG2 PRO A 5 27.456 18.502 15.936 1.00 0.00 H new ATOM 0 HG3 PRO A 5 27.412 17.963 14.269 1.00 0.00 H new ATOM 0 HD2 PRO A 5 29.170 19.899 15.067 1.00 0.00 H new ATOM 0 HD3 PRO A 5 28.473 19.923 13.459 1.00 0.00 H new ATOM 80 N CYS A 6 24.520 21.049 17.018 1.00 0.00 N ATOM 81 CA CYS A 6 24.077 21.084 18.409 1.00 0.00 C ATOM 82 C CYS A 6 24.555 19.846 19.201 1.00 0.00 C ATOM 83 O CYS A 6 24.574 18.717 18.691 1.00 0.00 O ATOM 84 CB CYS A 6 22.552 21.222 18.451 1.00 0.00 C ATOM 85 SG CYS A 6 22.068 21.753 20.119 1.00 0.00 S ATOM 0 H CYS A 6 23.757 20.952 16.348 1.00 0.00 H new ATOM 0 HA CYS A 6 24.528 21.949 18.895 1.00 0.00 H new ATOM 0 HB2 CYS A 6 22.217 21.948 17.710 1.00 0.00 H new ATOM 0 HB3 CYS A 6 22.079 20.272 18.204 1.00 0.00 H new ATOM 0 HG CYS A 6 20.775 21.879 20.176 1.00 0.00 H new ATOM 91 N SER A 7 24.922 20.066 20.464 1.00 0.00 N ATOM 92 CA SER A 7 25.341 19.055 21.449 1.00 0.00 C ATOM 93 C SER A 7 25.138 19.553 22.890 1.00 0.00 C ATOM 94 O SER A 7 24.794 20.724 23.109 1.00 0.00 O ATOM 95 CB SER A 7 26.816 18.680 21.232 1.00 0.00 C ATOM 96 OG SER A 7 27.654 19.813 21.364 1.00 0.00 O ATOM 0 H SER A 7 24.937 21.008 20.855 1.00 0.00 H new ATOM 0 HA SER A 7 24.717 18.174 21.303 1.00 0.00 H new ATOM 0 HB2 SER A 7 27.111 17.919 21.955 1.00 0.00 H new ATOM 0 HB3 SER A 7 26.942 18.244 20.241 1.00 0.00 H new ATOM 0 HG SER A 7 28.587 19.548 21.223 1.00 0.00 H new ATOM 102 N ILE A 8 25.378 18.677 23.873 1.00 0.00 N ATOM 103 CA ILE A 8 25.208 18.930 25.315 1.00 0.00 C ATOM 104 C ILE A 8 26.588 18.884 26.011 1.00 0.00 C ATOM 105 O ILE A 8 26.949 17.866 26.612 1.00 0.00 O ATOM 106 CB ILE A 8 24.166 17.952 25.922 1.00 0.00 C ATOM 107 CG1 ILE A 8 22.820 18.039 25.156 1.00 0.00 C ATOM 108 CG2 ILE A 8 23.922 18.241 27.416 1.00 0.00 C ATOM 109 CD1 ILE A 8 21.732 17.082 25.658 1.00 0.00 C ATOM 0 H ILE A 8 25.710 17.732 23.681 1.00 0.00 H new ATOM 0 HA ILE A 8 24.804 19.929 25.480 1.00 0.00 H new ATOM 0 HB ILE A 8 24.575 16.946 25.825 1.00 0.00 H new ATOM 0 HG12 ILE A 8 22.445 19.060 25.223 1.00 0.00 H new ATOM 0 HG13 ILE A 8 23.004 17.836 24.101 1.00 0.00 H new ATOM 0 HG21 ILE A 8 23.187 17.537 27.807 1.00 0.00 H new ATOM 0 HG22 ILE A 8 24.857 18.132 27.965 1.00 0.00 H new ATOM 0 HG23 ILE A 8 23.549 19.258 27.534 1.00 0.00 H new ATOM 0 HD11 ILE A 8 20.828 17.214 25.063 1.00 0.00 H new ATOM 0 HD12 ILE A 8 22.081 16.054 25.564 1.00 0.00 H new ATOM 0 HD13 ILE A 8 21.513 17.297 26.704 1.00 0.00 H new ATOM 121 N PRO A 9 27.404 19.955 25.922 1.00 0.00 N ATOM 122 CA PRO A 9 28.678 20.037 26.641 1.00 0.00 C ATOM 123 C PRO A 9 28.459 20.113 28.167 1.00 0.00 C ATOM 124 O PRO A 9 27.375 20.515 28.605 1.00 0.00 O ATOM 125 CB PRO A 9 29.355 21.309 26.120 1.00 0.00 C ATOM 126 CG PRO A 9 28.173 22.201 25.761 1.00 0.00 C ATOM 127 CD PRO A 9 27.154 21.206 25.213 1.00 0.00 C ATOM 0 HA PRO A 9 29.290 19.151 26.471 1.00 0.00 H new ATOM 0 HB2 PRO A 9 29.991 21.767 26.877 1.00 0.00 H new ATOM 0 HB3 PRO A 9 29.985 21.106 25.254 1.00 0.00 H new ATOM 0 HG2 PRO A 9 27.790 22.735 26.631 1.00 0.00 H new ATOM 0 HG3 PRO A 9 28.444 22.953 25.020 1.00 0.00 H new ATOM 0 HD2 PRO A 9 26.135 21.555 25.382 1.00 0.00 H new ATOM 0 HD3 PRO A 9 27.272 21.077 24.137 1.00 0.00 H new ATOM 135 N PRO A 10 29.478 19.790 28.988 1.00 0.00 N ATOM 136 CA PRO A 10 29.396 19.874 30.450 1.00 0.00 C ATOM 137 C PRO A 10 29.216 21.319 30.954 1.00 0.00 C ATOM 138 O PRO A 10 29.424 22.274 30.200 1.00 0.00 O ATOM 139 CB PRO A 10 30.698 19.237 30.958 1.00 0.00 C ATOM 140 CG PRO A 10 31.687 19.473 29.818 1.00 0.00 C ATOM 141 CD PRO A 10 30.807 19.351 28.576 1.00 0.00 C ATOM 0 HA PRO A 10 28.517 19.353 30.829 1.00 0.00 H new ATOM 0 HB2 PRO A 10 31.036 19.702 31.884 1.00 0.00 H new ATOM 0 HB3 PRO A 10 30.570 18.174 31.163 1.00 0.00 H new ATOM 0 HG2 PRO A 10 32.156 20.454 29.886 1.00 0.00 H new ATOM 0 HG3 PRO A 10 32.489 18.735 29.819 1.00 0.00 H new ATOM 0 HD2 PRO A 10 31.189 19.969 27.764 1.00 0.00 H new ATOM 0 HD3 PRO A 10 30.784 18.324 28.212 1.00 0.00 H new ATOM 149 N GLU A 11 28.860 21.483 32.233 1.00 0.00 N ATOM 150 CA GLU A 11 28.694 22.767 32.950 1.00 0.00 C ATOM 151 C GLU A 11 27.437 23.556 32.517 1.00 0.00 C ATOM 152 O GLU A 11 27.522 24.584 31.836 1.00 0.00 O ATOM 153 CB GLU A 11 29.956 23.647 32.874 1.00 0.00 C ATOM 154 CG GLU A 11 31.280 22.938 33.182 1.00 0.00 C ATOM 155 CD GLU A 11 32.432 23.906 32.932 1.00 0.00 C ATOM 156 OE1 GLU A 11 32.581 24.391 31.781 1.00 0.00 O ATOM 157 OE2 GLU A 11 33.153 24.265 33.893 1.00 0.00 O ATOM 0 H GLU A 11 28.668 20.683 32.836 1.00 0.00 H new ATOM 0 HA GLU A 11 28.542 22.492 33.994 1.00 0.00 H new ATOM 0 HB2 GLU A 11 30.018 24.075 31.874 1.00 0.00 H new ATOM 0 HB3 GLU A 11 29.840 24.478 33.570 1.00 0.00 H new ATOM 0 HG2 GLU A 11 31.293 22.597 34.217 1.00 0.00 H new ATOM 0 HG3 GLU A 11 31.388 22.054 32.554 1.00 0.00 H new ATOM 164 N PHE A 12 26.248 23.042 32.855 1.00 0.00 N ATOM 165 CA PHE A 12 24.950 23.568 32.394 1.00 0.00 C ATOM 166 C PHE A 12 23.816 23.414 33.433 1.00 0.00 C ATOM 167 O PHE A 12 22.687 23.039 33.110 1.00 0.00 O ATOM 168 CB PHE A 12 24.605 22.945 31.029 1.00 0.00 C ATOM 169 CG PHE A 12 24.421 21.436 31.007 1.00 0.00 C ATOM 170 CD1 PHE A 12 25.536 20.579 31.047 1.00 0.00 C ATOM 171 CD2 PHE A 12 23.137 20.880 30.869 1.00 0.00 C ATOM 172 CE1 PHE A 12 25.380 19.184 30.963 1.00 0.00 C ATOM 173 CE2 PHE A 12 22.976 19.488 30.766 1.00 0.00 C ATOM 174 CZ PHE A 12 24.096 18.638 30.816 1.00 0.00 C ATOM 0 H PHE A 12 26.156 22.233 33.469 1.00 0.00 H new ATOM 0 HA PHE A 12 25.047 24.647 32.271 1.00 0.00 H new ATOM 0 HB2 PHE A 12 23.688 23.407 30.663 1.00 0.00 H new ATOM 0 HB3 PHE A 12 25.395 23.204 30.325 1.00 0.00 H new ATOM 0 HD1 PHE A 12 26.526 20.999 31.144 1.00 0.00 H new ATOM 0 HD2 PHE A 12 22.271 21.525 30.842 1.00 0.00 H new ATOM 0 HE1 PHE A 12 26.243 18.537 31.011 1.00 0.00 H new ATOM 0 HE2 PHE A 12 21.988 19.069 30.648 1.00 0.00 H new ATOM 0 HZ PHE A 12 23.968 17.568 30.741 1.00 0.00 H new ATOM 184 N LEU A 13 24.121 23.659 34.711 1.00 0.00 N ATOM 185 CA LEU A 13 23.193 23.523 35.847 1.00 0.00 C ATOM 186 C LEU A 13 22.667 24.901 36.310 1.00 0.00 C ATOM 187 O LEU A 13 22.900 25.914 35.644 1.00 0.00 O ATOM 188 CB LEU A 13 23.879 22.733 36.990 1.00 0.00 C ATOM 189 CG LEU A 13 24.496 21.386 36.550 1.00 0.00 C ATOM 190 CD1 LEU A 13 25.997 21.515 36.275 1.00 0.00 C ATOM 191 CD2 LEU A 13 24.325 20.311 37.624 1.00 0.00 C ATOM 0 H LEU A 13 25.050 23.968 34.997 1.00 0.00 H new ATOM 0 HA LEU A 13 22.318 22.957 35.529 1.00 0.00 H new ATOM 0 HB2 LEU A 13 24.662 23.353 37.425 1.00 0.00 H new ATOM 0 HB3 LEU A 13 23.148 22.545 37.776 1.00 0.00 H new ATOM 0 HG LEU A 13 23.967 21.101 35.640 1.00 0.00 H new ATOM 0 HD11 LEU A 13 26.395 20.548 35.968 1.00 0.00 H new ATOM 0 HD12 LEU A 13 26.160 22.243 35.480 1.00 0.00 H new ATOM 0 HD13 LEU A 13 26.506 21.846 37.180 1.00 0.00 H new ATOM 0 HD21 LEU A 13 24.771 19.378 37.279 1.00 0.00 H new ATOM 0 HD22 LEU A 13 24.818 20.632 38.542 1.00 0.00 H new ATOM 0 HD23 LEU A 13 23.264 20.156 37.818 1.00 0.00 H new ATOM 203 N PHE A 14 21.968 24.952 37.451 1.00 0.00 N ATOM 204 CA PHE A 14 21.524 26.190 38.112 1.00 0.00 C ATOM 205 C PHE A 14 20.570 27.068 37.272 1.00 0.00 C ATOM 206 O PHE A 14 20.697 28.297 37.225 1.00 0.00 O ATOM 207 CB PHE A 14 22.743 26.957 38.651 1.00 0.00 C ATOM 208 CG PHE A 14 23.745 26.131 39.440 1.00 0.00 C ATOM 209 CD1 PHE A 14 23.434 25.680 40.737 1.00 0.00 C ATOM 210 CD2 PHE A 14 24.996 25.813 38.876 1.00 0.00 C ATOM 211 CE1 PHE A 14 24.365 24.920 41.464 1.00 0.00 C ATOM 212 CE2 PHE A 14 25.925 25.049 39.600 1.00 0.00 C ATOM 213 CZ PHE A 14 25.614 24.608 40.898 1.00 0.00 C ATOM 0 H PHE A 14 21.687 24.111 37.955 1.00 0.00 H new ATOM 0 HA PHE A 14 20.899 25.894 38.954 1.00 0.00 H new ATOM 0 HB2 PHE A 14 23.261 27.416 37.809 1.00 0.00 H new ATOM 0 HB3 PHE A 14 22.387 27.767 39.287 1.00 0.00 H new ATOM 0 HD1 PHE A 14 22.476 25.919 41.175 1.00 0.00 H new ATOM 0 HD2 PHE A 14 25.241 26.158 37.883 1.00 0.00 H new ATOM 0 HE1 PHE A 14 24.122 24.575 42.458 1.00 0.00 H new ATOM 0 HE2 PHE A 14 26.879 24.800 39.159 1.00 0.00 H new ATOM 0 HZ PHE A 14 26.333 24.030 41.460 1.00 0.00 H new ATOM 223 N GLY A 15 19.610 26.445 36.585 1.00 0.00 N ATOM 224 CA GLY A 15 18.498 27.147 35.924 1.00 0.00 C ATOM 225 C GLY A 15 17.802 26.322 34.843 1.00 0.00 C ATOM 226 O GLY A 15 16.582 26.382 34.710 1.00 0.00 O ATOM 0 H GLY A 15 19.579 25.432 36.469 1.00 0.00 H new ATOM 0 HA2 GLY A 15 17.764 27.435 36.677 1.00 0.00 H new ATOM 0 HA3 GLY A 15 18.876 28.067 35.478 1.00 0.00 H new ATOM 230 N LYS A 16 18.565 25.492 34.120 1.00 0.00 N ATOM 231 CA LYS A 16 18.056 24.430 33.235 1.00 0.00 C ATOM 232 C LYS A 16 17.136 23.426 33.981 1.00 0.00 C ATOM 233 O LYS A 16 17.219 23.321 35.213 1.00 0.00 O ATOM 234 CB LYS A 16 19.270 23.716 32.598 1.00 0.00 C ATOM 235 CG LYS A 16 19.865 24.407 31.351 1.00 0.00 C ATOM 236 CD LYS A 16 19.011 24.184 30.088 1.00 0.00 C ATOM 237 CE LYS A 16 19.610 24.763 28.796 1.00 0.00 C ATOM 238 NZ LYS A 16 20.826 24.060 28.309 1.00 0.00 N ATOM 0 H LYS A 16 19.584 25.540 34.133 1.00 0.00 H new ATOM 0 HA LYS A 16 17.433 24.878 32.461 1.00 0.00 H new ATOM 0 HB2 LYS A 16 20.053 23.626 33.351 1.00 0.00 H new ATOM 0 HB3 LYS A 16 18.972 22.704 32.324 1.00 0.00 H new ATOM 0 HG2 LYS A 16 19.955 25.477 31.541 1.00 0.00 H new ATOM 0 HG3 LYS A 16 20.872 24.029 31.176 1.00 0.00 H new ATOM 0 HD2 LYS A 16 18.859 23.113 29.953 1.00 0.00 H new ATOM 0 HD3 LYS A 16 18.028 24.628 30.247 1.00 0.00 H new ATOM 0 HE2 LYS A 16 18.851 24.733 28.014 1.00 0.00 H new ATOM 0 HE3 LYS A 16 19.855 25.812 28.963 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 21.163 24.514 27.436 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 21.570 24.109 29.034 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 20.597 23.064 28.115 1.00 0.00 H new ATOM 252 N PRO A 17 16.283 22.666 33.264 1.00 0.00 N ATOM 253 CA PRO A 17 15.416 21.632 33.844 1.00 0.00 C ATOM 254 C PRO A 17 16.203 20.383 34.302 1.00 0.00 C ATOM 255 O PRO A 17 17.430 20.402 34.435 1.00 0.00 O ATOM 256 CB PRO A 17 14.387 21.336 32.740 1.00 0.00 C ATOM 257 CG PRO A 17 15.176 21.567 31.458 1.00 0.00 C ATOM 258 CD PRO A 17 16.077 22.740 31.822 1.00 0.00 C ATOM 0 HA PRO A 17 14.932 21.965 34.762 1.00 0.00 H new ATOM 0 HB2 PRO A 17 14.011 20.315 32.803 1.00 0.00 H new ATOM 0 HB3 PRO A 17 13.524 21.998 32.806 1.00 0.00 H new ATOM 0 HG2 PRO A 17 15.753 20.687 31.174 1.00 0.00 H new ATOM 0 HG3 PRO A 17 14.523 21.804 30.618 1.00 0.00 H new ATOM 0 HD2 PRO A 17 17.027 22.681 31.290 1.00 0.00 H new ATOM 0 HD3 PRO A 17 15.614 23.687 31.543 1.00 0.00 H new ATOM 266 N PHE A 18 15.488 19.288 34.575 1.00 0.00 N ATOM 267 CA PHE A 18 16.056 17.962 34.852 1.00 0.00 C ATOM 268 C PHE A 18 17.020 17.469 33.753 1.00 0.00 C ATOM 269 O PHE A 18 16.861 17.796 32.570 1.00 0.00 O ATOM 270 CB PHE A 18 14.901 16.966 35.060 1.00 0.00 C ATOM 271 CG PHE A 18 14.253 17.060 36.429 1.00 0.00 C ATOM 272 CD1 PHE A 18 13.208 17.973 36.671 1.00 0.00 C ATOM 273 CD2 PHE A 18 14.719 16.241 37.474 1.00 0.00 C ATOM 274 CE1 PHE A 18 12.650 18.076 37.956 1.00 0.00 C ATOM 275 CE2 PHE A 18 14.166 16.351 38.762 1.00 0.00 C ATOM 276 CZ PHE A 18 13.135 17.275 39.006 1.00 0.00 C ATOM 0 H PHE A 18 14.469 19.298 34.611 1.00 0.00 H new ATOM 0 HA PHE A 18 16.661 18.037 35.756 1.00 0.00 H new ATOM 0 HB2 PHE A 18 14.143 17.138 34.296 1.00 0.00 H new ATOM 0 HB3 PHE A 18 15.276 15.953 34.914 1.00 0.00 H new ATOM 0 HD1 PHE A 18 12.836 18.593 35.869 1.00 0.00 H new ATOM 0 HD2 PHE A 18 15.505 15.525 37.286 1.00 0.00 H new ATOM 0 HE1 PHE A 18 11.845 18.773 38.139 1.00 0.00 H new ATOM 0 HE2 PHE A 18 14.533 15.726 39.563 1.00 0.00 H new ATOM 0 HZ PHE A 18 12.716 17.370 39.997 1.00 0.00 H new ATOM 286 N VAL A 19 18.001 16.651 34.153 1.00 0.00 N ATOM 287 CA VAL A 19 19.048 16.095 33.280 1.00 0.00 C ATOM 288 C VAL A 19 19.483 14.689 33.725 1.00 0.00 C ATOM 289 O VAL A 19 19.615 14.428 34.923 1.00 0.00 O ATOM 290 CB VAL A 19 20.244 17.070 33.228 1.00 0.00 C ATOM 291 CG1 VAL A 19 21.036 17.171 34.539 1.00 0.00 C ATOM 292 CG2 VAL A 19 21.192 16.720 32.082 1.00 0.00 C ATOM 0 H VAL A 19 18.093 16.347 35.122 1.00 0.00 H new ATOM 0 HA VAL A 19 18.638 15.983 32.276 1.00 0.00 H new ATOM 0 HB VAL A 19 19.798 18.050 33.058 1.00 0.00 H new ATOM 0 HG11 VAL A 19 21.857 17.877 34.414 1.00 0.00 H new ATOM 0 HG12 VAL A 19 20.378 17.517 35.336 1.00 0.00 H new ATOM 0 HG13 VAL A 19 21.436 16.191 34.799 1.00 0.00 H new ATOM 0 HG21 VAL A 19 22.024 17.424 32.071 1.00 0.00 H new ATOM 0 HG22 VAL A 19 21.574 15.709 32.222 1.00 0.00 H new ATOM 0 HG23 VAL A 19 20.655 16.778 31.135 1.00 0.00 H new ATOM 302 N PHE A 20 19.721 13.797 32.755 1.00 0.00 N ATOM 303 CA PHE A 20 20.130 12.389 32.927 1.00 0.00 C ATOM 304 C PHE A 20 19.158 11.562 33.792 1.00 0.00 C ATOM 305 O PHE A 20 19.597 10.679 34.562 1.00 0.00 O ATOM 306 CB PHE A 20 21.596 12.335 33.418 1.00 0.00 C ATOM 307 CG PHE A 20 22.621 13.097 32.596 1.00 0.00 C ATOM 308 CD1 PHE A 20 22.832 12.779 31.240 1.00 0.00 C ATOM 309 CD2 PHE A 20 23.401 14.106 33.196 1.00 0.00 C ATOM 310 CE1 PHE A 20 23.799 13.474 30.488 1.00 0.00 C ATOM 311 CE2 PHE A 20 24.369 14.802 32.446 1.00 0.00 C ATOM 312 CZ PHE A 20 24.569 14.484 31.092 1.00 0.00 C ATOM 313 OXT PHE A 20 17.927 11.761 33.692 1.00 0.00 O ATOM 0 H PHE A 20 19.629 14.049 31.771 1.00 0.00 H new ATOM 0 HA PHE A 20 20.079 11.901 31.954 1.00 0.00 H new ATOM 0 HB2 PHE A 20 21.627 12.717 34.439 1.00 0.00 H new ATOM 0 HB3 PHE A 20 21.902 11.290 33.459 1.00 0.00 H new ATOM 0 HD1 PHE A 20 22.249 11.998 30.775 1.00 0.00 H new ATOM 0 HD2 PHE A 20 23.255 14.347 34.239 1.00 0.00 H new ATOM 0 HE1 PHE A 20 23.949 13.231 29.446 1.00 0.00 H new ATOM 0 HE2 PHE A 20 24.957 15.579 32.911 1.00 0.00 H new ATOM 0 HZ PHE A 20 25.313 15.014 30.516 1.00 0.00 H new TER 323 PHE A 20