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 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 38.144 22.296 16.528 1.00 0.00 N ATOM 2 CA LEU A 1 37.107 22.362 15.467 1.00 0.00 C ATOM 3 C LEU A 1 35.698 22.270 16.073 1.00 0.00 C ATOM 4 O LEU A 1 35.052 21.222 16.020 1.00 0.00 O ATOM 5 CB LEU A 1 37.287 21.269 14.386 1.00 0.00 C ATOM 6 CG LEU A 1 38.605 21.292 13.594 1.00 0.00 C ATOM 7 CD1 LEU A 1 38.577 20.223 12.503 1.00 0.00 C ATOM 8 CD2 LEU A 1 38.881 22.646 12.945 1.00 0.00 C ATOM 0 H1 LEU A 1 39.088 22.360 16.096 1.00 0.00 H new ATOM 0 H2 LEU A 1 38.013 23.086 17.191 1.00 0.00 H new ATOM 0 H3 LEU A 1 38.059 21.395 17.041 1.00 0.00 H new ATOM 0 HA LEU A 1 37.229 23.328 14.978 1.00 0.00 H new ATOM 0 HB2 LEU A 1 37.196 20.296 14.868 1.00 0.00 H new ATOM 0 HB3 LEU A 1 36.463 21.352 13.678 1.00 0.00 H new ATOM 0 HG LEU A 1 39.402 21.094 14.311 1.00 0.00 H new ATOM 0 HD11 LEU A 1 39.514 20.246 11.947 1.00 0.00 H new ATOM 0 HD12 LEU A 1 38.450 19.241 12.959 1.00 0.00 H new ATOM 0 HD13 LEU A 1 37.747 20.418 11.824 1.00 0.00 H new ATOM 0 HD21 LEU A 1 39.824 22.603 12.400 1.00 0.00 H new ATOM 0 HD22 LEU A 1 38.074 22.890 12.255 1.00 0.00 H new ATOM 0 HD23 LEU A 1 38.943 23.413 13.717 1.00 0.00 H new ATOM 22 N GLU A 2 35.185 23.359 16.643 1.00 0.00 N ATOM 23 CA GLU A 2 33.864 23.407 17.298 1.00 0.00 C ATOM 24 C GLU A 2 32.735 23.814 16.325 1.00 0.00 C ATOM 25 O GLU A 2 32.044 24.818 16.521 1.00 0.00 O ATOM 26 CB GLU A 2 33.927 24.298 18.555 1.00 0.00 C ATOM 27 CG GLU A 2 34.748 23.639 19.674 1.00 0.00 C ATOM 28 CD GLU A 2 34.724 24.475 20.958 1.00 0.00 C ATOM 29 OE1 GLU A 2 33.619 24.762 21.481 1.00 0.00 O ATOM 30 OE2 GLU A 2 35.802 24.822 21.501 1.00 0.00 O ATOM 0 H GLU A 2 35.678 24.252 16.667 1.00 0.00 H new ATOM 0 HA GLU A 2 33.608 22.398 17.621 1.00 0.00 H new ATOM 0 HB2 GLU A 2 34.368 25.261 18.298 1.00 0.00 H new ATOM 0 HB3 GLU A 2 32.917 24.496 18.912 1.00 0.00 H new ATOM 0 HG2 GLU A 2 34.352 22.644 19.879 1.00 0.00 H new ATOM 0 HG3 GLU A 2 35.778 23.510 19.342 1.00 0.00 H new ATOM 37 N ALA A 3 32.540 23.040 15.253 1.00 0.00 N ATOM 38 CA ALA A 3 31.535 23.307 14.216 1.00 0.00 C ATOM 39 C ALA A 3 30.726 22.043 13.873 1.00 0.00 C ATOM 40 O ALA A 3 31.193 21.152 13.151 1.00 0.00 O ATOM 41 CB ALA A 3 32.223 23.924 12.994 1.00 0.00 C ATOM 0 H ALA A 3 33.085 22.196 15.077 1.00 0.00 H new ATOM 0 HA ALA A 3 30.807 24.026 14.592 1.00 0.00 H new ATOM 0 HB1 ALA A 3 31.481 24.124 12.221 1.00 0.00 H new ATOM 0 HB2 ALA A 3 32.708 24.857 13.282 1.00 0.00 H new ATOM 0 HB3 ALA A 3 32.970 23.231 12.609 1.00 0.00 H new ATOM 47 N ILE A 4 29.507 21.958 14.415 1.00 0.00 N ATOM 48 CA ILE A 4 28.601 20.799 14.302 1.00 0.00 C ATOM 49 C ILE A 4 27.112 21.206 14.248 1.00 0.00 C ATOM 50 O ILE A 4 26.754 22.257 14.785 1.00 0.00 O ATOM 51 CB ILE A 4 28.815 19.817 15.480 1.00 0.00 C ATOM 52 CG1 ILE A 4 28.837 20.528 16.850 1.00 0.00 C ATOM 53 CG2 ILE A 4 30.104 19.013 15.256 1.00 0.00 C ATOM 54 CD1 ILE A 4 28.694 19.565 18.031 1.00 0.00 C ATOM 0 H ILE A 4 29.105 22.718 14.964 1.00 0.00 H new ATOM 0 HA ILE A 4 28.850 20.312 13.359 1.00 0.00 H new ATOM 0 HB ILE A 4 27.963 19.137 15.503 1.00 0.00 H new ATOM 0 HG12 ILE A 4 29.771 21.080 16.951 1.00 0.00 H new ATOM 0 HG13 ILE A 4 28.029 21.259 16.886 1.00 0.00 H new ATOM 0 HG21 ILE A 4 30.251 18.323 16.087 1.00 0.00 H new ATOM 0 HG22 ILE A 4 30.025 18.450 14.326 1.00 0.00 H new ATOM 0 HG23 ILE A 4 30.952 19.695 15.196 1.00 0.00 H new ATOM 0 HD11 ILE A 4 28.717 20.128 18.964 1.00 0.00 H new ATOM 0 HD12 ILE A 4 27.747 19.031 17.953 1.00 0.00 H new ATOM 0 HD13 ILE A 4 29.516 18.849 18.019 1.00 0.00 H new ATOM 66 N PRO A 5 26.239 20.383 13.630 1.00 0.00 N ATOM 67 CA PRO A 5 24.806 20.658 13.497 1.00 0.00 C ATOM 68 C PRO A 5 24.000 20.355 14.768 1.00 0.00 C ATOM 69 O PRO A 5 22.928 20.936 14.956 1.00 0.00 O ATOM 70 CB PRO A 5 24.346 19.764 12.345 1.00 0.00 C ATOM 71 CG PRO A 5 25.259 18.551 12.456 1.00 0.00 C ATOM 72 CD PRO A 5 26.580 19.164 12.908 1.00 0.00 C ATOM 0 HA PRO A 5 24.639 21.720 13.316 1.00 0.00 H new ATOM 0 HB2 PRO A 5 23.296 19.488 12.445 1.00 0.00 H new ATOM 0 HB3 PRO A 5 24.454 20.262 11.381 1.00 0.00 H new ATOM 0 HG2 PRO A 5 24.882 17.825 13.177 1.00 0.00 H new ATOM 0 HG3 PRO A 5 25.359 18.031 11.503 1.00 0.00 H new ATOM 0 HD2 PRO A 5 27.130 18.474 13.548 1.00 0.00 H new ATOM 0 HD3 PRO A 5 27.219 19.384 12.053 1.00 0.00 H new ATOM 80 N CYS A 6 24.491 19.469 15.640 1.00 0.00 N ATOM 81 CA CYS A 6 23.892 19.220 16.946 1.00 0.00 C ATOM 82 C CYS A 6 23.995 20.479 17.817 1.00 0.00 C ATOM 83 O CYS A 6 25.092 20.948 18.132 1.00 0.00 O ATOM 84 CB CYS A 6 24.571 18.024 17.622 1.00 0.00 C ATOM 85 SG CYS A 6 24.368 16.525 16.619 1.00 0.00 S ATOM 0 H CYS A 6 25.320 18.904 15.455 1.00 0.00 H new ATOM 0 HA CYS A 6 22.837 18.978 16.816 1.00 0.00 H new ATOM 0 HB2 CYS A 6 25.631 18.233 17.763 1.00 0.00 H new ATOM 0 HB3 CYS A 6 24.142 17.867 18.612 1.00 0.00 H new ATOM 0 HG CYS A 6 24.953 15.525 17.209 1.00 0.00 H new ATOM 91 N SER A 7 22.843 21.015 18.201 1.00 0.00 N ATOM 92 CA SER A 7 22.704 22.140 19.131 1.00 0.00 C ATOM 93 C SER A 7 22.748 21.641 20.586 1.00 0.00 C ATOM 94 O SER A 7 22.861 20.435 20.836 1.00 0.00 O ATOM 95 CB SER A 7 21.382 22.859 18.826 1.00 0.00 C ATOM 96 OG SER A 7 21.392 23.339 17.490 1.00 0.00 O ATOM 0 H SER A 7 21.945 20.669 17.864 1.00 0.00 H new ATOM 0 HA SER A 7 23.531 22.839 19.005 1.00 0.00 H new ATOM 0 HB2 SER A 7 20.545 22.176 18.970 1.00 0.00 H new ATOM 0 HB3 SER A 7 21.240 23.688 19.519 1.00 0.00 H new ATOM 0 HG SER A 7 20.546 23.795 17.300 1.00 0.00 H new ATOM 102 N ILE A 8 22.644 22.556 21.555 1.00 0.00 N ATOM 103 CA ILE A 8 22.606 22.249 22.997 1.00 0.00 C ATOM 104 C ILE A 8 23.797 21.347 23.430 1.00 0.00 C ATOM 105 O ILE A 8 23.613 20.152 23.709 1.00 0.00 O ATOM 106 CB ILE A 8 21.204 21.715 23.396 1.00 0.00 C ATOM 107 CG1 ILE A 8 20.020 22.564 22.868 1.00 0.00 C ATOM 108 CG2 ILE A 8 21.087 21.576 24.921 1.00 0.00 C ATOM 109 CD1 ILE A 8 20.084 24.066 23.172 1.00 0.00 C ATOM 0 H ILE A 8 22.582 23.555 21.359 1.00 0.00 H new ATOM 0 HA ILE A 8 22.749 23.168 23.565 1.00 0.00 H new ATOM 0 HB ILE A 8 21.127 20.740 22.915 1.00 0.00 H new ATOM 0 HG12 ILE A 8 19.959 22.434 21.788 1.00 0.00 H new ATOM 0 HG13 ILE A 8 19.097 22.167 23.290 1.00 0.00 H new ATOM 0 HG21 ILE A 8 20.096 21.200 25.177 1.00 0.00 H new ATOM 0 HG22 ILE A 8 21.844 20.879 25.282 1.00 0.00 H new ATOM 0 HG23 ILE A 8 21.238 22.549 25.388 1.00 0.00 H new ATOM 0 HD11 ILE A 8 19.206 24.559 22.756 1.00 0.00 H new ATOM 0 HD12 ILE A 8 20.109 24.218 24.251 1.00 0.00 H new ATOM 0 HD13 ILE A 8 20.984 24.490 22.725 1.00 0.00 H new ATOM 121 N PRO A 9 25.040 21.879 23.422 1.00 0.00 N ATOM 122 CA PRO A 9 26.254 21.141 23.801 1.00 0.00 C ATOM 123 C PRO A 9 26.302 20.831 25.311 1.00 0.00 C ATOM 124 O PRO A 9 25.585 21.481 26.071 1.00 0.00 O ATOM 125 CB PRO A 9 27.416 22.054 23.393 1.00 0.00 C ATOM 126 CG PRO A 9 26.828 23.454 23.533 1.00 0.00 C ATOM 127 CD PRO A 9 25.372 23.267 23.120 1.00 0.00 C ATOM 0 HA PRO A 9 26.294 20.170 23.308 1.00 0.00 H new ATOM 0 HB2 PRO A 9 28.283 21.915 24.039 1.00 0.00 H new ATOM 0 HB3 PRO A 9 27.744 21.856 22.373 1.00 0.00 H new ATOM 0 HG2 PRO A 9 26.912 23.825 24.555 1.00 0.00 H new ATOM 0 HG3 PRO A 9 27.339 24.171 22.891 1.00 0.00 H new ATOM 0 HD2 PRO A 9 24.721 23.951 23.665 1.00 0.00 H new ATOM 0 HD3 PRO A 9 25.238 23.478 22.059 1.00 0.00 H new ATOM 135 N PRO A 10 27.140 19.876 25.770 1.00 0.00 N ATOM 136 CA PRO A 10 27.228 19.440 27.172 1.00 0.00 C ATOM 137 C PRO A 10 27.880 20.483 28.110 1.00 0.00 C ATOM 138 O PRO A 10 28.965 20.266 28.659 1.00 0.00 O ATOM 139 CB PRO A 10 27.964 18.093 27.121 1.00 0.00 C ATOM 140 CG PRO A 10 28.874 18.235 25.905 1.00 0.00 C ATOM 141 CD PRO A 10 28.019 19.056 24.941 1.00 0.00 C ATOM 0 HA PRO A 10 26.240 19.330 27.619 1.00 0.00 H new ATOM 0 HB2 PRO A 10 28.535 17.912 28.032 1.00 0.00 H new ATOM 0 HB3 PRO A 10 27.270 17.260 27.009 1.00 0.00 H new ATOM 0 HG2 PRO A 10 29.806 18.743 26.153 1.00 0.00 H new ATOM 0 HG3 PRO A 10 29.142 17.266 25.484 1.00 0.00 H new ATOM 0 HD2 PRO A 10 28.644 19.680 24.302 1.00 0.00 H new ATOM 0 HD3 PRO A 10 27.440 18.406 24.285 1.00 0.00 H new ATOM 149 N GLU A 11 27.229 21.639 28.275 1.00 0.00 N ATOM 150 CA GLU A 11 27.718 22.834 28.985 1.00 0.00 C ATOM 151 C GLU A 11 26.652 23.431 29.938 1.00 0.00 C ATOM 152 O GLU A 11 26.664 24.634 30.227 1.00 0.00 O ATOM 153 CB GLU A 11 28.243 23.879 27.968 1.00 0.00 C ATOM 154 CG GLU A 11 29.230 23.272 26.959 1.00 0.00 C ATOM 155 CD GLU A 11 30.048 24.279 26.139 1.00 0.00 C ATOM 156 OE1 GLU A 11 29.526 25.330 25.695 1.00 0.00 O ATOM 157 OE2 GLU A 11 31.241 23.981 25.866 1.00 0.00 O ATOM 0 H GLU A 11 26.292 21.778 27.896 1.00 0.00 H new ATOM 0 HA GLU A 11 28.548 22.531 29.623 1.00 0.00 H new ATOM 0 HB2 GLU A 11 27.400 24.314 27.431 1.00 0.00 H new ATOM 0 HB3 GLU A 11 28.732 24.691 28.506 1.00 0.00 H new ATOM 0 HG2 GLU A 11 29.921 22.625 27.499 1.00 0.00 H new ATOM 0 HG3 GLU A 11 28.672 22.638 26.270 1.00 0.00 H new ATOM 164 N PHE A 12 25.705 22.610 30.425 1.00 0.00 N ATOM 165 CA PHE A 12 24.543 23.040 31.223 1.00 0.00 C ATOM 166 C PHE A 12 24.356 22.243 32.532 1.00 0.00 C ATOM 167 O PHE A 12 24.267 21.013 32.542 1.00 0.00 O ATOM 168 CB PHE A 12 23.269 23.035 30.357 1.00 0.00 C ATOM 169 CG PHE A 12 22.936 21.731 29.645 1.00 0.00 C ATOM 170 CD1 PHE A 12 22.148 20.738 30.262 1.00 0.00 C ATOM 171 CD2 PHE A 12 23.407 21.525 28.335 1.00 0.00 C ATOM 172 CE1 PHE A 12 21.838 19.554 29.570 1.00 0.00 C ATOM 173 CE2 PHE A 12 23.117 20.328 27.657 1.00 0.00 C ATOM 174 CZ PHE A 12 22.329 19.344 28.272 1.00 0.00 C ATOM 0 H PHE A 12 25.727 21.602 30.270 1.00 0.00 H new ATOM 0 HA PHE A 12 24.744 24.062 31.545 1.00 0.00 H new ATOM 0 HB2 PHE A 12 22.424 23.302 30.992 1.00 0.00 H new ATOM 0 HB3 PHE A 12 23.364 23.819 29.606 1.00 0.00 H new ATOM 0 HD1 PHE A 12 21.782 20.887 31.267 1.00 0.00 H new ATOM 0 HD2 PHE A 12 23.994 22.290 27.848 1.00 0.00 H new ATOM 0 HE1 PHE A 12 21.220 18.803 30.039 1.00 0.00 H new ATOM 0 HE2 PHE A 12 23.502 20.166 26.661 1.00 0.00 H new ATOM 0 HZ PHE A 12 22.101 18.427 27.748 1.00 0.00 H new ATOM 184 N LEU A 13 24.274 22.981 33.646 1.00 0.00 N ATOM 185 CA LEU A 13 24.227 22.483 35.033 1.00 0.00 C ATOM 186 C LEU A 13 23.369 23.353 35.973 1.00 0.00 C ATOM 187 O LEU A 13 22.823 22.847 36.953 1.00 0.00 O ATOM 188 CB LEU A 13 25.671 22.435 35.580 1.00 0.00 C ATOM 189 CG LEU A 13 26.464 21.179 35.177 1.00 0.00 C ATOM 190 CD1 LEU A 13 27.951 21.400 35.441 1.00 0.00 C ATOM 191 CD2 LEU A 13 26.002 19.964 35.983 1.00 0.00 C ATOM 0 H LEU A 13 24.236 23.999 33.605 1.00 0.00 H new ATOM 0 HA LEU A 13 23.763 21.497 35.007 1.00 0.00 H new ATOM 0 HB2 LEU A 13 26.208 23.316 35.230 1.00 0.00 H new ATOM 0 HB3 LEU A 13 25.636 22.494 36.668 1.00 0.00 H new ATOM 0 HG LEU A 13 26.291 20.995 34.117 1.00 0.00 H new ATOM 0 HD11 LEU A 13 28.508 20.508 35.154 1.00 0.00 H new ATOM 0 HD12 LEU A 13 28.302 22.251 34.857 1.00 0.00 H new ATOM 0 HD13 LEU A 13 28.107 21.599 36.501 1.00 0.00 H new ATOM 0 HD21 LEU A 13 26.576 19.088 35.682 1.00 0.00 H new ATOM 0 HD22 LEU A 13 26.157 20.152 37.045 1.00 0.00 H new ATOM 0 HD23 LEU A 13 24.943 19.785 35.797 1.00 0.00 H new ATOM 203 N PHE A 14 23.237 24.649 35.682 1.00 0.00 N ATOM 204 CA PHE A 14 22.491 25.633 36.479 1.00 0.00 C ATOM 205 C PHE A 14 21.313 26.215 35.686 1.00 0.00 C ATOM 206 O PHE A 14 20.229 26.380 36.239 1.00 0.00 O ATOM 207 CB PHE A 14 23.441 26.757 36.926 1.00 0.00 C ATOM 208 CG PHE A 14 24.634 26.311 37.752 1.00 0.00 C ATOM 209 CD1 PHE A 14 24.498 26.099 39.137 1.00 0.00 C ATOM 210 CD2 PHE A 14 25.894 26.128 37.146 1.00 0.00 C ATOM 211 CE1 PHE A 14 25.605 25.711 39.911 1.00 0.00 C ATOM 212 CE2 PHE A 14 27.005 25.740 37.922 1.00 0.00 C ATOM 213 CZ PHE A 14 26.859 25.530 39.305 1.00 0.00 C ATOM 0 H PHE A 14 23.663 25.061 34.852 1.00 0.00 H new ATOM 0 HA PHE A 14 22.083 25.130 37.356 1.00 0.00 H new ATOM 0 HB2 PHE A 14 23.807 27.274 36.039 1.00 0.00 H new ATOM 0 HB3 PHE A 14 22.870 27.483 37.505 1.00 0.00 H new ATOM 0 HD1 PHE A 14 23.536 26.236 39.608 1.00 0.00 H new ATOM 0 HD2 PHE A 14 26.008 26.286 36.084 1.00 0.00 H new ATOM 0 HE1 PHE A 14 25.491 25.552 40.973 1.00 0.00 H new ATOM 0 HE2 PHE A 14 27.969 25.604 37.454 1.00 0.00 H new ATOM 0 HZ PHE A 14 27.709 25.230 39.900 1.00 0.00 H new ATOM 223 N GLY A 15 21.481 26.433 34.377 1.00 0.00 N ATOM 224 CA GLY A 15 20.407 26.850 33.467 1.00 0.00 C ATOM 225 C GLY A 15 19.423 25.725 33.125 1.00 0.00 C ATOM 226 O GLY A 15 18.234 25.985 32.940 1.00 0.00 O ATOM 0 H GLY A 15 22.382 26.323 33.912 1.00 0.00 H new ATOM 0 HA2 GLY A 15 19.859 27.676 33.920 1.00 0.00 H new ATOM 0 HA3 GLY A 15 20.849 27.228 32.545 1.00 0.00 H new ATOM 230 N LYS A 16 19.892 24.468 33.092 1.00 0.00 N ATOM 231 CA LYS A 16 19.079 23.254 32.869 1.00 0.00 C ATOM 232 C LYS A 16 19.408 22.168 33.917 1.00 0.00 C ATOM 233 O LYS A 16 20.185 21.248 33.639 1.00 0.00 O ATOM 234 CB LYS A 16 19.164 22.753 31.408 1.00 0.00 C ATOM 235 CG LYS A 16 18.347 23.609 30.418 1.00 0.00 C ATOM 236 CD LYS A 16 19.121 24.797 29.822 1.00 0.00 C ATOM 237 CE LYS A 16 18.183 25.876 29.266 1.00 0.00 C ATOM 238 NZ LYS A 16 17.403 25.401 28.103 1.00 0.00 N ATOM 0 H LYS A 16 20.881 24.258 33.224 1.00 0.00 H new ATOM 0 HA LYS A 16 18.032 23.517 33.016 1.00 0.00 H new ATOM 0 HB2 LYS A 16 20.208 22.745 31.095 1.00 0.00 H new ATOM 0 HB3 LYS A 16 18.810 21.723 31.364 1.00 0.00 H new ATOM 0 HG2 LYS A 16 18.000 22.972 29.605 1.00 0.00 H new ATOM 0 HG3 LYS A 16 17.461 23.987 30.928 1.00 0.00 H new ATOM 0 HD2 LYS A 16 19.761 25.234 30.589 1.00 0.00 H new ATOM 0 HD3 LYS A 16 19.775 24.441 29.026 1.00 0.00 H new ATOM 0 HE2 LYS A 16 17.499 26.199 30.051 1.00 0.00 H new ATOM 0 HE3 LYS A 16 18.769 26.748 28.975 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 16.785 26.166 27.764 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 18.052 25.118 27.342 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 16.822 24.585 28.384 1.00 0.00 H new ATOM 252 N PRO A 17 18.883 22.306 35.153 1.00 0.00 N ATOM 253 CA PRO A 17 18.943 21.271 36.190 1.00 0.00 C ATOM 254 C PRO A 17 17.978 20.105 35.889 1.00 0.00 C ATOM 255 O PRO A 17 17.208 20.165 34.926 1.00 0.00 O ATOM 256 CB PRO A 17 18.574 22.004 37.485 1.00 0.00 C ATOM 257 CG PRO A 17 17.590 23.074 37.018 1.00 0.00 C ATOM 258 CD PRO A 17 18.115 23.452 35.636 1.00 0.00 C ATOM 0 HA PRO A 17 19.927 20.806 36.252 1.00 0.00 H new ATOM 0 HB2 PRO A 17 18.120 21.331 38.212 1.00 0.00 H new ATOM 0 HB3 PRO A 17 19.450 22.444 37.961 1.00 0.00 H new ATOM 0 HG2 PRO A 17 16.571 22.690 36.970 1.00 0.00 H new ATOM 0 HG3 PRO A 17 17.577 23.931 37.692 1.00 0.00 H new ATOM 0 HD2 PRO A 17 17.292 23.681 34.958 1.00 0.00 H new ATOM 0 HD3 PRO A 17 18.741 24.343 35.690 1.00 0.00 H new ATOM 266 N PHE A 18 17.979 19.071 36.740 1.00 0.00 N ATOM 267 CA PHE A 18 17.104 17.888 36.641 1.00 0.00 C ATOM 268 C PHE A 18 17.232 17.136 35.298 1.00 0.00 C ATOM 269 O PHE A 18 16.301 17.128 34.484 1.00 0.00 O ATOM 270 CB PHE A 18 15.647 18.257 36.983 1.00 0.00 C ATOM 271 CG PHE A 18 15.471 19.106 38.232 1.00 0.00 C ATOM 272 CD1 PHE A 18 15.728 18.565 39.502 1.00 0.00 C ATOM 273 CD2 PHE A 18 15.087 20.451 38.110 1.00 0.00 C ATOM 274 CE1 PHE A 18 15.585 19.365 40.654 1.00 0.00 C ATOM 275 CE2 PHE A 18 14.946 21.255 39.251 1.00 0.00 C ATOM 276 CZ PHE A 18 15.214 20.719 40.526 1.00 0.00 C ATOM 0 H PHE A 18 18.607 19.030 37.543 1.00 0.00 H new ATOM 0 HA PHE A 18 17.450 17.174 37.388 1.00 0.00 H new ATOM 0 HB2 PHE A 18 15.216 18.791 36.136 1.00 0.00 H new ATOM 0 HB3 PHE A 18 15.075 17.337 37.105 1.00 0.00 H new ATOM 0 HD1 PHE A 18 16.036 17.534 39.596 1.00 0.00 H new ATOM 0 HD2 PHE A 18 14.899 20.869 37.132 1.00 0.00 H new ATOM 0 HE1 PHE A 18 15.759 18.942 41.632 1.00 0.00 H new ATOM 0 HE2 PHE A 18 14.632 22.284 39.152 1.00 0.00 H new ATOM 0 HZ PHE A 18 15.135 21.344 41.403 1.00 0.00 H new ATOM 286 N VAL A 19 18.415 16.566 35.025 1.00 0.00 N ATOM 287 CA VAL A 19 18.743 15.908 33.743 1.00 0.00 C ATOM 288 C VAL A 19 19.841 14.823 33.889 1.00 0.00 C ATOM 289 O VAL A 19 20.291 14.552 35.006 1.00 0.00 O ATOM 290 CB VAL A 19 19.086 17.008 32.705 1.00 0.00 C ATOM 291 CG1 VAL A 19 20.575 17.366 32.636 1.00 0.00 C ATOM 292 CG2 VAL A 19 18.522 16.662 31.324 1.00 0.00 C ATOM 0 H VAL A 19 19.184 16.547 35.695 1.00 0.00 H new ATOM 0 HA VAL A 19 17.877 15.351 33.385 1.00 0.00 H new ATOM 0 HB VAL A 19 18.594 17.912 33.063 1.00 0.00 H new ATOM 0 HG11 VAL A 19 20.728 18.142 31.886 1.00 0.00 H new ATOM 0 HG12 VAL A 19 20.907 17.730 33.608 1.00 0.00 H new ATOM 0 HG13 VAL A 19 21.150 16.481 32.364 1.00 0.00 H new ATOM 0 HG21 VAL A 19 18.779 17.452 30.618 1.00 0.00 H new ATOM 0 HG22 VAL A 19 18.948 15.718 30.983 1.00 0.00 H new ATOM 0 HG23 VAL A 19 17.438 16.570 31.387 1.00 0.00 H new ATOM 302 N PHE A 20 20.253 14.183 32.784 1.00 0.00 N ATOM 303 CA PHE A 20 21.318 13.162 32.670 1.00 0.00 C ATOM 304 C PHE A 20 22.732 13.585 33.120 1.00 0.00 C ATOM 305 O PHE A 20 23.634 12.711 33.116 1.00 0.00 O ATOM 306 CB PHE A 20 21.348 12.631 31.220 1.00 0.00 C ATOM 307 CG PHE A 20 22.045 13.535 30.211 1.00 0.00 C ATOM 308 CD1 PHE A 20 21.368 14.634 29.653 1.00 0.00 C ATOM 309 CD2 PHE A 20 23.366 13.263 29.802 1.00 0.00 C ATOM 310 CE1 PHE A 20 22.019 15.494 28.754 1.00 0.00 C ATOM 311 CE2 PHE A 20 24.015 14.120 28.894 1.00 0.00 C ATOM 312 CZ PHE A 20 23.343 15.233 28.366 1.00 0.00 C ATOM 313 OXT PHE A 20 22.978 14.760 33.466 1.00 0.00 O ATOM 0 H PHE A 20 19.823 14.376 31.879 1.00 0.00 H new ATOM 0 HA PHE A 20 21.047 12.385 33.384 1.00 0.00 H new ATOM 0 HB2 PHE A 20 21.843 11.660 31.216 1.00 0.00 H new ATOM 0 HB3 PHE A 20 20.322 12.467 30.889 1.00 0.00 H new ATOM 0 HD1 PHE A 20 20.337 14.818 29.918 1.00 0.00 H new ATOM 0 HD2 PHE A 20 23.881 12.395 30.186 1.00 0.00 H new ATOM 0 HE1 PHE A 20 21.501 16.356 28.361 1.00 0.00 H new ATOM 0 HE2 PHE A 20 25.035 13.920 28.602 1.00 0.00 H new ATOM 0 HZ PHE A 20 23.842 15.886 27.665 1.00 0.00 H new TER 323 PHE A 20