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 -58:sc= 0.0188 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 31.558 22.484 3.050 1.00 0.00 N ATOM 2 CA LEU A 1 31.565 23.145 4.373 1.00 0.00 C ATOM 3 C LEU A 1 30.847 22.268 5.403 1.00 0.00 C ATOM 4 O LEU A 1 29.643 22.033 5.284 1.00 0.00 O ATOM 5 CB LEU A 1 30.974 24.565 4.251 1.00 0.00 C ATOM 6 CG LEU A 1 31.306 25.531 5.406 1.00 0.00 C ATOM 7 CD1 LEU A 1 30.925 26.955 4.997 1.00 0.00 C ATOM 8 CD2 LEU A 1 30.565 25.196 6.702 1.00 0.00 C ATOM 0 H1 LEU A 1 32.047 23.087 2.358 1.00 0.00 H new ATOM 0 H2 LEU A 1 32.046 21.568 3.117 1.00 0.00 H new ATOM 0 H3 LEU A 1 30.576 22.332 2.743 1.00 0.00 H new ATOM 0 HA LEU A 1 32.587 23.263 4.732 1.00 0.00 H new ATOM 0 HB2 LEU A 1 31.328 25.007 3.320 1.00 0.00 H new ATOM 0 HB3 LEU A 1 29.890 24.482 4.172 1.00 0.00 H new ATOM 0 HG LEU A 1 32.375 25.435 5.597 1.00 0.00 H new ATOM 0 HD11 LEU A 1 31.158 27.642 5.811 1.00 0.00 H new ATOM 0 HD12 LEU A 1 31.488 27.241 4.108 1.00 0.00 H new ATOM 0 HD13 LEU A 1 29.858 26.998 4.780 1.00 0.00 H new ATOM 0 HD21 LEU A 1 30.842 25.913 7.475 1.00 0.00 H new ATOM 0 HD22 LEU A 1 29.490 25.246 6.530 1.00 0.00 H new ATOM 0 HD23 LEU A 1 30.834 24.191 7.026 1.00 0.00 H new ATOM 22 N GLU A 2 31.574 21.756 6.400 1.00 0.00 N ATOM 23 CA GLU A 2 31.048 20.870 7.454 1.00 0.00 C ATOM 24 C GLU A 2 30.517 21.666 8.666 1.00 0.00 C ATOM 25 O GLU A 2 31.180 22.590 9.157 1.00 0.00 O ATOM 26 CB GLU A 2 32.155 19.884 7.873 1.00 0.00 C ATOM 27 CG GLU A 2 31.610 18.739 8.734 1.00 0.00 C ATOM 28 CD GLU A 2 32.698 17.724 9.108 1.00 0.00 C ATOM 29 OE1 GLU A 2 33.399 17.908 10.131 1.00 0.00 O ATOM 30 OE2 GLU A 2 32.854 16.704 8.393 1.00 0.00 O ATOM 0 H GLU A 2 32.570 21.948 6.503 1.00 0.00 H new ATOM 0 HA GLU A 2 30.198 20.316 7.057 1.00 0.00 H new ATOM 0 HB2 GLU A 2 32.630 19.473 6.982 1.00 0.00 H new ATOM 0 HB3 GLU A 2 32.926 20.419 8.428 1.00 0.00 H new ATOM 0 HG2 GLU A 2 31.170 19.149 9.643 1.00 0.00 H new ATOM 0 HG3 GLU A 2 30.811 18.230 8.195 1.00 0.00 H new ATOM 37 N ALA A 3 29.328 21.294 9.160 1.00 0.00 N ATOM 38 CA ALA A 3 28.529 22.062 10.124 1.00 0.00 C ATOM 39 C ALA A 3 28.133 21.211 11.349 1.00 0.00 C ATOM 40 O ALA A 3 27.075 20.575 11.379 1.00 0.00 O ATOM 41 CB ALA A 3 27.314 22.646 9.388 1.00 0.00 C ATOM 0 H ALA A 3 28.880 20.418 8.889 1.00 0.00 H new ATOM 0 HA ALA A 3 29.124 22.881 10.527 1.00 0.00 H new ATOM 0 HB1 ALA A 3 26.707 23.221 10.087 1.00 0.00 H new ATOM 0 HB2 ALA A 3 27.655 23.297 8.583 1.00 0.00 H new ATOM 0 HB3 ALA A 3 26.717 21.835 8.971 1.00 0.00 H new ATOM 47 N ILE A 4 29.003 21.180 12.359 1.00 0.00 N ATOM 48 CA ILE A 4 28.905 20.322 13.548 1.00 0.00 C ATOM 49 C ILE A 4 28.373 21.150 14.739 1.00 0.00 C ATOM 50 O ILE A 4 28.826 22.284 14.943 1.00 0.00 O ATOM 51 CB ILE A 4 30.291 19.690 13.846 1.00 0.00 C ATOM 52 CG1 ILE A 4 30.874 18.928 12.633 1.00 0.00 C ATOM 53 CG2 ILE A 4 30.263 18.753 15.066 1.00 0.00 C ATOM 54 CD1 ILE A 4 30.047 17.729 12.141 1.00 0.00 C ATOM 0 H ILE A 4 29.831 21.776 12.375 1.00 0.00 H new ATOM 0 HA ILE A 4 28.202 19.508 13.372 1.00 0.00 H new ATOM 0 HB ILE A 4 30.941 20.536 14.069 1.00 0.00 H new ATOM 0 HG12 ILE A 4 30.990 19.630 11.807 1.00 0.00 H new ATOM 0 HG13 ILE A 4 31.872 18.576 12.894 1.00 0.00 H new ATOM 0 HG21 ILE A 4 31.258 18.339 15.229 1.00 0.00 H new ATOM 0 HG22 ILE A 4 29.954 19.314 15.948 1.00 0.00 H new ATOM 0 HG23 ILE A 4 29.557 17.942 14.886 1.00 0.00 H new ATOM 0 HD11 ILE A 4 30.546 17.268 11.288 1.00 0.00 H new ATOM 0 HD12 ILE A 4 29.952 16.998 12.944 1.00 0.00 H new ATOM 0 HD13 ILE A 4 29.056 18.069 11.841 1.00 0.00 H new ATOM 66 N PRO A 5 27.437 20.615 15.549 1.00 0.00 N ATOM 67 CA PRO A 5 26.900 21.281 16.743 1.00 0.00 C ATOM 68 C PRO A 5 27.927 21.366 17.888 1.00 0.00 C ATOM 69 O PRO A 5 29.058 20.873 17.780 1.00 0.00 O ATOM 70 CB PRO A 5 25.661 20.452 17.129 1.00 0.00 C ATOM 71 CG PRO A 5 26.007 19.047 16.647 1.00 0.00 C ATOM 72 CD PRO A 5 26.767 19.332 15.357 1.00 0.00 C ATOM 0 HA PRO A 5 26.647 22.322 16.542 1.00 0.00 H new ATOM 0 HB2 PRO A 5 25.482 20.475 18.204 1.00 0.00 H new ATOM 0 HB3 PRO A 5 24.759 20.831 16.648 1.00 0.00 H new ATOM 0 HG2 PRO A 5 26.618 18.507 17.370 1.00 0.00 H new ATOM 0 HG3 PRO A 5 25.115 18.445 16.471 1.00 0.00 H new ATOM 0 HD2 PRO A 5 27.490 18.543 15.150 1.00 0.00 H new ATOM 0 HD3 PRO A 5 26.087 19.372 14.506 1.00 0.00 H new ATOM 80 N CYS A 6 27.522 21.965 19.012 1.00 0.00 N ATOM 81 CA CYS A 6 28.265 21.901 20.272 1.00 0.00 C ATOM 82 C CYS A 6 27.347 22.104 21.487 1.00 0.00 C ATOM 83 O CYS A 6 26.400 22.891 21.431 1.00 0.00 O ATOM 84 CB CYS A 6 29.370 22.963 20.254 1.00 0.00 C ATOM 85 SG CYS A 6 30.627 22.526 21.489 1.00 0.00 S ATOM 0 H CYS A 6 26.663 22.512 19.072 1.00 0.00 H new ATOM 0 HA CYS A 6 28.704 20.908 20.365 1.00 0.00 H new ATOM 0 HB2 CYS A 6 29.820 23.022 19.263 1.00 0.00 H new ATOM 0 HB3 CYS A 6 28.952 23.946 20.473 1.00 0.00 H new ATOM 0 HG CYS A 6 30.072 22.443 22.662 1.00 0.00 H new ATOM 91 N SER A 7 27.668 21.448 22.605 1.00 0.00 N ATOM 92 CA SER A 7 26.992 21.601 23.903 1.00 0.00 C ATOM 93 C SER A 7 27.925 22.277 24.914 1.00 0.00 C ATOM 94 O SER A 7 29.150 22.210 24.784 1.00 0.00 O ATOM 95 CB SER A 7 26.553 20.235 24.457 1.00 0.00 C ATOM 96 OG SER A 7 25.674 19.585 23.555 1.00 0.00 O ATOM 0 H SER A 7 28.431 20.772 22.636 1.00 0.00 H new ATOM 0 HA SER A 7 26.110 22.222 23.748 1.00 0.00 H new ATOM 0 HB2 SER A 7 27.429 19.610 24.632 1.00 0.00 H new ATOM 0 HB3 SER A 7 26.059 20.369 25.420 1.00 0.00 H new ATOM 0 HG SER A 7 25.408 18.717 23.925 1.00 0.00 H new ATOM 102 N ILE A 8 27.356 22.911 25.943 1.00 0.00 N ATOM 103 CA ILE A 8 28.116 23.507 27.057 1.00 0.00 C ATOM 104 C ILE A 8 29.038 22.479 27.752 1.00 0.00 C ATOM 105 O ILE A 8 28.706 21.286 27.789 1.00 0.00 O ATOM 106 CB ILE A 8 27.169 24.181 28.080 1.00 0.00 C ATOM 107 CG1 ILE A 8 26.020 23.252 28.539 1.00 0.00 C ATOM 108 CG2 ILE A 8 26.642 25.495 27.479 1.00 0.00 C ATOM 109 CD1 ILE A 8 25.211 23.814 29.714 1.00 0.00 C ATOM 0 H ILE A 8 26.347 23.029 26.032 1.00 0.00 H new ATOM 0 HA ILE A 8 28.759 24.275 26.627 1.00 0.00 H new ATOM 0 HB ILE A 8 27.737 24.398 28.985 1.00 0.00 H new ATOM 0 HG12 ILE A 8 25.349 23.074 27.698 1.00 0.00 H new ATOM 0 HG13 ILE A 8 26.436 22.286 28.824 1.00 0.00 H new ATOM 0 HG21 ILE A 8 25.974 25.979 28.191 1.00 0.00 H new ATOM 0 HG22 ILE A 8 27.480 26.157 27.261 1.00 0.00 H new ATOM 0 HG23 ILE A 8 26.099 25.282 26.559 1.00 0.00 H new ATOM 0 HD11 ILE A 8 24.423 23.111 29.983 1.00 0.00 H new ATOM 0 HD12 ILE A 8 25.869 23.965 30.570 1.00 0.00 H new ATOM 0 HD13 ILE A 8 24.765 24.766 29.426 1.00 0.00 H new ATOM 121 N PRO A 9 30.187 22.896 28.321 1.00 0.00 N ATOM 122 CA PRO A 9 31.055 22.004 29.098 1.00 0.00 C ATOM 123 C PRO A 9 30.337 21.448 30.344 1.00 0.00 C ATOM 124 O PRO A 9 29.309 22.001 30.747 1.00 0.00 O ATOM 125 CB PRO A 9 32.298 22.834 29.445 1.00 0.00 C ATOM 126 CG PRO A 9 31.834 24.285 29.347 1.00 0.00 C ATOM 127 CD PRO A 9 30.725 24.251 28.298 1.00 0.00 C ATOM 0 HA PRO A 9 31.333 21.116 28.530 1.00 0.00 H new ATOM 0 HB2 PRO A 9 32.663 22.602 30.445 1.00 0.00 H new ATOM 0 HB3 PRO A 9 33.115 22.632 28.753 1.00 0.00 H new ATOM 0 HG2 PRO A 9 31.465 24.651 30.305 1.00 0.00 H new ATOM 0 HG3 PRO A 9 32.648 24.944 29.045 1.00 0.00 H new ATOM 0 HD2 PRO A 9 29.950 24.982 28.527 1.00 0.00 H new ATOM 0 HD3 PRO A 9 31.115 24.499 27.311 1.00 0.00 H new ATOM 135 N PRO A 10 30.839 20.366 30.972 1.00 0.00 N ATOM 136 CA PRO A 10 30.249 19.830 32.200 1.00 0.00 C ATOM 137 C PRO A 10 30.386 20.807 33.381 1.00 0.00 C ATOM 138 O PRO A 10 31.128 21.785 33.306 1.00 0.00 O ATOM 139 CB PRO A 10 30.979 18.505 32.443 1.00 0.00 C ATOM 140 CG PRO A 10 32.347 18.726 31.804 1.00 0.00 C ATOM 141 CD PRO A 10 32.034 19.617 30.604 1.00 0.00 C ATOM 0 HA PRO A 10 29.174 19.679 32.103 1.00 0.00 H new ATOM 0 HB2 PRO A 10 31.065 18.284 33.507 1.00 0.00 H new ATOM 0 HB3 PRO A 10 30.453 17.668 31.985 1.00 0.00 H new ATOM 0 HG2 PRO A 10 33.040 19.208 32.493 1.00 0.00 H new ATOM 0 HG3 PRO A 10 32.805 17.785 31.498 1.00 0.00 H new ATOM 0 HD2 PRO A 10 32.865 20.288 30.387 1.00 0.00 H new ATOM 0 HD3 PRO A 10 31.862 19.021 29.708 1.00 0.00 H new ATOM 149 N GLU A 11 29.692 20.521 34.487 1.00 0.00 N ATOM 150 CA GLU A 11 29.710 21.285 35.747 1.00 0.00 C ATOM 151 C GLU A 11 29.134 22.712 35.609 1.00 0.00 C ATOM 152 O GLU A 11 29.836 23.675 35.292 1.00 0.00 O ATOM 153 CB GLU A 11 31.109 21.271 36.402 1.00 0.00 C ATOM 154 CG GLU A 11 31.781 19.889 36.497 1.00 0.00 C ATOM 155 CD GLU A 11 31.021 18.844 37.325 1.00 0.00 C ATOM 156 OE1 GLU A 11 30.077 19.196 38.082 1.00 0.00 O ATOM 157 OE2 GLU A 11 31.390 17.651 37.283 1.00 0.00 O ATOM 0 H GLU A 11 29.072 19.713 34.535 1.00 0.00 H new ATOM 0 HA GLU A 11 29.031 20.768 36.426 1.00 0.00 H new ATOM 0 HB2 GLU A 11 31.763 21.936 35.837 1.00 0.00 H new ATOM 0 HB3 GLU A 11 31.025 21.685 37.407 1.00 0.00 H new ATOM 0 HG2 GLU A 11 31.917 19.500 35.488 1.00 0.00 H new ATOM 0 HG3 GLU A 11 32.775 20.016 36.926 1.00 0.00 H new ATOM 164 N PHE A 12 27.818 22.852 35.810 1.00 0.00 N ATOM 165 CA PHE A 12 27.079 24.112 35.635 1.00 0.00 C ATOM 166 C PHE A 12 25.817 24.191 36.519 1.00 0.00 C ATOM 167 O PHE A 12 25.614 23.376 37.424 1.00 0.00 O ATOM 168 CB PHE A 12 26.777 24.316 34.135 1.00 0.00 C ATOM 169 CG PHE A 12 26.109 23.148 33.430 1.00 0.00 C ATOM 170 CD1 PHE A 12 26.897 22.138 32.850 1.00 0.00 C ATOM 171 CD2 PHE A 12 24.709 23.079 33.324 1.00 0.00 C ATOM 172 CE1 PHE A 12 26.293 21.055 32.192 1.00 0.00 C ATOM 173 CE2 PHE A 12 24.104 21.984 32.686 1.00 0.00 C ATOM 174 CZ PHE A 12 24.894 20.975 32.110 1.00 0.00 C ATOM 0 H PHE A 12 27.223 22.078 36.105 1.00 0.00 H new ATOM 0 HA PHE A 12 27.705 24.936 35.978 1.00 0.00 H new ATOM 0 HB2 PHE A 12 26.139 25.193 34.028 1.00 0.00 H new ATOM 0 HB3 PHE A 12 27.713 24.538 33.622 1.00 0.00 H new ATOM 0 HD1 PHE A 12 27.974 22.196 32.911 1.00 0.00 H new ATOM 0 HD2 PHE A 12 24.098 23.869 33.734 1.00 0.00 H new ATOM 0 HE1 PHE A 12 26.905 20.283 31.749 1.00 0.00 H new ATOM 0 HE2 PHE A 12 23.027 21.917 32.638 1.00 0.00 H new ATOM 0 HZ PHE A 12 24.427 20.142 31.606 1.00 0.00 H new ATOM 184 N LEU A 13 25.003 25.230 36.304 1.00 0.00 N ATOM 185 CA LEU A 13 23.724 25.487 36.976 1.00 0.00 C ATOM 186 C LEU A 13 22.631 24.491 36.520 1.00 0.00 C ATOM 187 O LEU A 13 22.921 23.476 35.884 1.00 0.00 O ATOM 188 CB LEU A 13 23.309 26.960 36.736 1.00 0.00 C ATOM 189 CG LEU A 13 24.401 28.008 37.051 1.00 0.00 C ATOM 190 CD1 LEU A 13 25.175 28.430 35.799 1.00 0.00 C ATOM 191 CD2 LEU A 13 23.785 29.277 37.629 1.00 0.00 C ATOM 0 H LEU A 13 25.230 25.952 35.621 1.00 0.00 H new ATOM 0 HA LEU A 13 23.845 25.331 38.048 1.00 0.00 H new ATOM 0 HB2 LEU A 13 23.010 27.072 35.694 1.00 0.00 H new ATOM 0 HB3 LEU A 13 22.432 27.178 37.345 1.00 0.00 H new ATOM 0 HG LEU A 13 25.073 27.530 37.764 1.00 0.00 H new ATOM 0 HD11 LEU A 13 25.931 29.167 36.070 1.00 0.00 H new ATOM 0 HD12 LEU A 13 25.659 27.558 35.360 1.00 0.00 H new ATOM 0 HD13 LEU A 13 24.486 28.866 35.075 1.00 0.00 H new ATOM 0 HD21 LEU A 13 24.573 29.999 37.843 1.00 0.00 H new ATOM 0 HD22 LEU A 13 23.087 29.704 36.908 1.00 0.00 H new ATOM 0 HD23 LEU A 13 23.254 29.037 38.550 1.00 0.00 H new ATOM 203 N PHE A 14 21.354 24.772 36.799 1.00 0.00 N ATOM 204 CA PHE A 14 20.227 23.956 36.323 1.00 0.00 C ATOM 205 C PHE A 14 20.213 23.823 34.786 1.00 0.00 C ATOM 206 O PHE A 14 20.179 22.715 34.240 1.00 0.00 O ATOM 207 CB PHE A 14 18.901 24.558 36.820 1.00 0.00 C ATOM 208 CG PHE A 14 18.896 24.982 38.278 1.00 0.00 C ATOM 209 CD1 PHE A 14 18.979 24.017 39.299 1.00 0.00 C ATOM 210 CD2 PHE A 14 18.833 26.349 38.615 1.00 0.00 C ATOM 211 CE1 PHE A 14 18.987 24.414 40.650 1.00 0.00 C ATOM 212 CE2 PHE A 14 18.845 26.746 39.963 1.00 0.00 C ATOM 213 CZ PHE A 14 18.919 25.780 40.981 1.00 0.00 C ATOM 0 H PHE A 14 21.070 25.573 37.363 1.00 0.00 H new ATOM 0 HA PHE A 14 20.349 22.953 36.731 1.00 0.00 H new ATOM 0 HB2 PHE A 14 18.659 25.424 36.204 1.00 0.00 H new ATOM 0 HB3 PHE A 14 18.107 23.827 36.667 1.00 0.00 H new ATOM 0 HD1 PHE A 14 19.037 22.969 39.046 1.00 0.00 H new ATOM 0 HD2 PHE A 14 18.775 27.094 37.835 1.00 0.00 H new ATOM 0 HE1 PHE A 14 19.045 23.671 41.431 1.00 0.00 H new ATOM 0 HE2 PHE A 14 18.797 27.795 40.217 1.00 0.00 H new ATOM 0 HZ PHE A 14 18.924 26.086 42.017 1.00 0.00 H new ATOM 223 N GLY A 15 20.282 24.958 34.081 1.00 0.00 N ATOM 224 CA GLY A 15 20.290 25.078 32.615 1.00 0.00 C ATOM 225 C GLY A 15 18.948 24.791 31.922 1.00 0.00 C ATOM 226 O GLY A 15 18.502 25.610 31.118 1.00 0.00 O ATOM 0 H GLY A 15 20.337 25.867 34.540 1.00 0.00 H new ATOM 0 HA2 GLY A 15 20.607 26.087 32.352 1.00 0.00 H new ATOM 0 HA3 GLY A 15 21.039 24.394 32.216 1.00 0.00 H new ATOM 230 N LYS A 16 18.312 23.660 32.269 1.00 0.00 N ATOM 231 CA LYS A 16 17.039 23.107 31.753 1.00 0.00 C ATOM 232 C LYS A 16 16.423 22.116 32.776 1.00 0.00 C ATOM 233 O LYS A 16 17.157 21.638 33.660 1.00 0.00 O ATOM 234 CB LYS A 16 17.315 22.400 30.399 1.00 0.00 C ATOM 235 CG LYS A 16 17.067 23.317 29.183 1.00 0.00 C ATOM 236 CD LYS A 16 17.889 22.897 27.957 1.00 0.00 C ATOM 237 CE LYS A 16 17.965 24.010 26.909 1.00 0.00 C ATOM 238 NZ LYS A 16 16.683 24.234 26.201 1.00 0.00 N ATOM 0 H LYS A 16 18.709 23.050 32.984 1.00 0.00 H new ATOM 0 HA LYS A 16 16.322 23.914 31.601 1.00 0.00 H new ATOM 0 HB2 LYS A 16 18.348 22.051 30.380 1.00 0.00 H new ATOM 0 HB3 LYS A 16 16.679 21.518 30.319 1.00 0.00 H new ATOM 0 HG2 LYS A 16 16.007 23.301 28.929 1.00 0.00 H new ATOM 0 HG3 LYS A 16 17.316 24.344 29.449 1.00 0.00 H new ATOM 0 HD2 LYS A 16 18.897 22.626 28.272 1.00 0.00 H new ATOM 0 HD3 LYS A 16 17.445 22.008 27.510 1.00 0.00 H new ATOM 0 HE2 LYS A 16 18.271 24.937 27.394 1.00 0.00 H new ATOM 0 HE3 LYS A 16 18.737 23.762 26.180 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 16.799 24.999 25.506 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 16.400 23.361 25.712 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 15.949 24.500 26.888 1.00 0.00 H new ATOM 252 N PRO A 17 15.123 21.762 32.652 1.00 0.00 N ATOM 253 CA PRO A 17 14.423 20.809 33.529 1.00 0.00 C ATOM 254 C PRO A 17 14.903 19.353 33.343 1.00 0.00 C ATOM 255 O PRO A 17 15.983 19.102 32.810 1.00 0.00 O ATOM 256 CB PRO A 17 12.932 21.004 33.210 1.00 0.00 C ATOM 257 CG PRO A 17 12.937 21.434 31.748 1.00 0.00 C ATOM 258 CD PRO A 17 14.190 22.302 31.665 1.00 0.00 C ATOM 0 HA PRO A 17 14.632 21.001 34.581 1.00 0.00 H new ATOM 0 HB2 PRO A 17 12.366 20.084 33.356 1.00 0.00 H new ATOM 0 HB3 PRO A 17 12.480 21.762 33.850 1.00 0.00 H new ATOM 0 HG2 PRO A 17 12.990 20.579 31.074 1.00 0.00 H new ATOM 0 HG3 PRO A 17 12.038 21.992 31.486 1.00 0.00 H new ATOM 0 HD2 PRO A 17 14.620 22.271 30.664 1.00 0.00 H new ATOM 0 HD3 PRO A 17 13.957 23.345 31.879 1.00 0.00 H new ATOM 266 N PHE A 18 14.130 18.367 33.811 1.00 0.00 N ATOM 267 CA PHE A 18 14.376 16.928 33.618 1.00 0.00 C ATOM 268 C PHE A 18 14.439 16.524 32.125 1.00 0.00 C ATOM 269 O PHE A 18 13.398 16.313 31.497 1.00 0.00 O ATOM 270 CB PHE A 18 13.303 16.135 34.390 1.00 0.00 C ATOM 271 CG PHE A 18 13.345 16.345 35.896 1.00 0.00 C ATOM 272 CD1 PHE A 18 14.406 15.806 36.650 1.00 0.00 C ATOM 273 CD2 PHE A 18 12.337 17.084 36.541 1.00 0.00 C ATOM 274 CE1 PHE A 18 14.457 16.006 38.039 1.00 0.00 C ATOM 275 CE2 PHE A 18 12.388 17.277 37.932 1.00 0.00 C ATOM 276 CZ PHE A 18 13.449 16.742 38.682 1.00 0.00 C ATOM 0 H PHE A 18 13.286 18.552 34.354 1.00 0.00 H new ATOM 0 HA PHE A 18 15.361 16.686 34.016 1.00 0.00 H new ATOM 0 HB2 PHE A 18 12.318 16.421 34.021 1.00 0.00 H new ATOM 0 HB3 PHE A 18 13.427 15.073 34.178 1.00 0.00 H new ATOM 0 HD1 PHE A 18 15.182 15.238 36.159 1.00 0.00 H new ATOM 0 HD2 PHE A 18 11.524 17.503 35.967 1.00 0.00 H new ATOM 0 HE1 PHE A 18 15.273 15.593 38.614 1.00 0.00 H new ATOM 0 HE2 PHE A 18 11.609 17.838 38.426 1.00 0.00 H new ATOM 0 HZ PHE A 18 13.489 16.897 39.750 1.00 0.00 H new ATOM 286 N VAL A 19 15.651 16.438 31.554 1.00 0.00 N ATOM 287 CA VAL A 19 15.927 16.136 30.128 1.00 0.00 C ATOM 288 C VAL A 19 17.161 15.230 29.938 1.00 0.00 C ATOM 289 O VAL A 19 17.732 15.172 28.845 1.00 0.00 O ATOM 290 CB VAL A 19 16.048 17.420 29.264 1.00 0.00 C ATOM 291 CG1 VAL A 19 14.787 18.287 29.319 1.00 0.00 C ATOM 292 CG2 VAL A 19 17.257 18.301 29.610 1.00 0.00 C ATOM 0 H VAL A 19 16.506 16.582 32.091 1.00 0.00 H new ATOM 0 HA VAL A 19 15.059 15.580 29.775 1.00 0.00 H new ATOM 0 HB VAL A 19 16.189 17.034 28.254 1.00 0.00 H new ATOM 0 HG11 VAL A 19 14.926 19.171 28.697 1.00 0.00 H new ATOM 0 HG12 VAL A 19 13.936 17.715 28.950 1.00 0.00 H new ATOM 0 HG13 VAL A 19 14.600 18.593 30.348 1.00 0.00 H new ATOM 0 HG21 VAL A 19 17.267 19.176 28.961 1.00 0.00 H new ATOM 0 HG22 VAL A 19 17.188 18.621 30.650 1.00 0.00 H new ATOM 0 HG23 VAL A 19 18.175 17.732 29.466 1.00 0.00 H new ATOM 302 N PHE A 20 17.595 14.542 31.002 1.00 0.00 N ATOM 303 CA PHE A 20 18.748 13.624 31.029 1.00 0.00 C ATOM 304 C PHE A 20 18.247 12.188 31.204 1.00 0.00 C ATOM 305 O PHE A 20 18.275 11.639 32.330 1.00 0.00 O ATOM 306 CB PHE A 20 19.758 14.036 32.125 1.00 0.00 C ATOM 307 CG PHE A 20 20.706 15.188 31.833 1.00 0.00 C ATOM 308 CD1 PHE A 20 20.223 16.439 31.408 1.00 0.00 C ATOM 309 CD2 PHE A 20 22.089 15.024 32.047 1.00 0.00 C ATOM 310 CE1 PHE A 20 21.108 17.509 31.188 1.00 0.00 C ATOM 311 CE2 PHE A 20 22.977 16.095 31.838 1.00 0.00 C ATOM 312 CZ PHE A 20 22.487 17.336 31.396 1.00 0.00 C ATOM 313 OXT PHE A 20 17.791 11.590 30.205 1.00 0.00 O ATOM 0 H PHE A 20 17.134 14.611 31.909 1.00 0.00 H new ATOM 0 HA PHE A 20 19.285 13.681 30.082 1.00 0.00 H new ATOM 0 HB2 PHE A 20 19.192 14.290 33.021 1.00 0.00 H new ATOM 0 HB3 PHE A 20 20.362 13.161 32.367 1.00 0.00 H new ATOM 0 HD1 PHE A 20 19.164 16.579 31.249 1.00 0.00 H new ATOM 0 HD2 PHE A 20 22.471 14.068 32.374 1.00 0.00 H new ATOM 0 HE1 PHE A 20 20.728 18.465 30.859 1.00 0.00 H new ATOM 0 HE2 PHE A 20 24.034 15.964 32.017 1.00 0.00 H new ATOM 0 HZ PHE A 20 23.168 18.154 31.217 1.00 0.00 H new TER 323 PHE A 20