USER MOD reduce.3.24.130724 H: found=0, std=0, add=162, rem=0, adj=3 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+ 139:sc= -0.0897 (180deg=-0.242) 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 30.174 17.240 10.360 1.00 0.00 N ATOM 2 CA LEU A 1 31.507 17.783 10.725 1.00 0.00 C ATOM 3 C LEU A 1 31.609 18.110 12.226 1.00 0.00 C ATOM 4 O LEU A 1 32.363 19.005 12.605 1.00 0.00 O ATOM 5 CB LEU A 1 31.872 18.991 9.825 1.00 0.00 C ATOM 6 CG LEU A 1 32.194 18.600 8.368 1.00 0.00 C ATOM 7 CD1 LEU A 1 32.129 19.820 7.449 1.00 0.00 C ATOM 8 CD2 LEU A 1 33.598 18.001 8.242 1.00 0.00 C ATOM 0 H1 LEU A 1 29.868 17.650 9.454 1.00 0.00 H new ATOM 0 H2 LEU A 1 30.233 16.206 10.269 1.00 0.00 H new ATOM 0 H3 LEU A 1 29.485 17.484 11.100 1.00 0.00 H new ATOM 0 HA LEU A 1 32.248 17.005 10.540 1.00 0.00 H new ATOM 0 HB2 LEU A 1 31.043 19.699 9.828 1.00 0.00 H new ATOM 0 HB3 LEU A 1 32.732 19.506 10.253 1.00 0.00 H new ATOM 0 HG LEU A 1 31.449 17.860 8.076 1.00 0.00 H new ATOM 0 HD11 LEU A 1 32.360 19.519 6.427 1.00 0.00 H new ATOM 0 HD12 LEU A 1 31.127 20.249 7.483 1.00 0.00 H new ATOM 0 HD13 LEU A 1 32.853 20.564 7.780 1.00 0.00 H new ATOM 0 HD21 LEU A 1 33.789 17.738 7.202 1.00 0.00 H new ATOM 0 HD22 LEU A 1 34.336 18.731 8.573 1.00 0.00 H new ATOM 0 HD23 LEU A 1 33.669 17.107 8.861 1.00 0.00 H new ATOM 22 N GLU A 2 30.892 17.388 13.101 1.00 0.00 N ATOM 23 CA GLU A 2 30.787 17.656 14.551 1.00 0.00 C ATOM 24 C GLU A 2 30.566 19.147 14.889 1.00 0.00 C ATOM 25 O GLU A 2 31.162 19.711 15.815 1.00 0.00 O ATOM 26 CB GLU A 2 31.976 17.034 15.297 1.00 0.00 C ATOM 27 CG GLU A 2 32.010 15.509 15.189 1.00 0.00 C ATOM 28 CD GLU A 2 33.132 14.945 16.058 1.00 0.00 C ATOM 29 OE1 GLU A 2 34.324 15.249 15.826 1.00 0.00 O ATOM 30 OE2 GLU A 2 32.827 14.193 17.012 1.00 0.00 O ATOM 0 H GLU A 2 30.350 16.573 12.813 1.00 0.00 H new ATOM 0 HA GLU A 2 29.880 17.167 14.907 1.00 0.00 H new ATOM 0 HB2 GLU A 2 32.904 17.443 14.897 1.00 0.00 H new ATOM 0 HB3 GLU A 2 31.929 17.318 16.348 1.00 0.00 H new ATOM 0 HG2 GLU A 2 31.053 15.093 15.503 1.00 0.00 H new ATOM 0 HG3 GLU A 2 32.161 15.214 14.151 1.00 0.00 H new ATOM 37 N ALA A 3 29.712 19.792 14.094 1.00 0.00 N ATOM 38 CA ALA A 3 29.428 21.221 14.091 1.00 0.00 C ATOM 39 C ALA A 3 27.912 21.440 13.977 1.00 0.00 C ATOM 40 O ALA A 3 27.291 21.136 12.952 1.00 0.00 O ATOM 41 CB ALA A 3 30.195 21.871 12.937 1.00 0.00 C ATOM 0 H ALA A 3 29.166 19.295 13.390 1.00 0.00 H new ATOM 0 HA ALA A 3 29.755 21.686 15.021 1.00 0.00 H new ATOM 0 HB1 ALA A 3 29.992 22.942 12.922 1.00 0.00 H new ATOM 0 HB2 ALA A 3 31.264 21.706 13.072 1.00 0.00 H new ATOM 0 HB3 ALA A 3 29.876 21.428 11.993 1.00 0.00 H new ATOM 47 N ILE A 4 27.327 21.920 15.074 1.00 0.00 N ATOM 48 CA ILE A 4 25.890 22.122 15.299 1.00 0.00 C ATOM 49 C ILE A 4 25.673 23.304 16.276 1.00 0.00 C ATOM 50 O ILE A 4 26.612 23.675 16.993 1.00 0.00 O ATOM 51 CB ILE A 4 25.224 20.816 15.832 1.00 0.00 C ATOM 52 CG1 ILE A 4 26.057 19.934 16.794 1.00 0.00 C ATOM 53 CG2 ILE A 4 24.785 19.916 14.666 1.00 0.00 C ATOM 54 CD1 ILE A 4 26.552 20.663 18.042 1.00 0.00 C ATOM 0 H ILE A 4 27.879 22.198 15.886 1.00 0.00 H new ATOM 0 HA ILE A 4 25.413 22.367 14.350 1.00 0.00 H new ATOM 0 HB ILE A 4 24.392 21.205 16.419 1.00 0.00 H new ATOM 0 HG12 ILE A 4 25.453 19.080 17.101 1.00 0.00 H new ATOM 0 HG13 ILE A 4 26.917 19.538 16.253 1.00 0.00 H new ATOM 0 HG21 ILE A 4 24.323 19.010 15.059 1.00 0.00 H new ATOM 0 HG22 ILE A 4 24.066 20.450 14.045 1.00 0.00 H new ATOM 0 HG23 ILE A 4 25.654 19.648 14.066 1.00 0.00 H new ATOM 0 HD11 ILE A 4 27.126 19.974 18.662 1.00 0.00 H new ATOM 0 HD12 ILE A 4 27.185 21.500 17.747 1.00 0.00 H new ATOM 0 HD13 ILE A 4 25.698 21.035 18.608 1.00 0.00 H new ATOM 66 N PRO A 5 24.470 23.910 16.326 1.00 0.00 N ATOM 67 CA PRO A 5 24.135 24.962 17.288 1.00 0.00 C ATOM 68 C PRO A 5 23.866 24.401 18.700 1.00 0.00 C ATOM 69 O PRO A 5 23.928 23.190 18.935 1.00 0.00 O ATOM 70 CB PRO A 5 22.898 25.642 16.685 1.00 0.00 C ATOM 71 CG PRO A 5 22.185 24.504 15.960 1.00 0.00 C ATOM 72 CD PRO A 5 23.341 23.656 15.438 1.00 0.00 C ATOM 0 HA PRO A 5 24.958 25.662 17.435 1.00 0.00 H new ATOM 0 HB2 PRO A 5 22.267 26.085 17.456 1.00 0.00 H new ATOM 0 HB3 PRO A 5 23.174 26.444 16.000 1.00 0.00 H new ATOM 0 HG2 PRO A 5 21.540 23.938 16.632 1.00 0.00 H new ATOM 0 HG3 PRO A 5 21.556 24.872 15.150 1.00 0.00 H new ATOM 0 HD2 PRO A 5 23.078 22.598 15.437 1.00 0.00 H new ATOM 0 HD3 PRO A 5 23.587 23.924 14.410 1.00 0.00 H new ATOM 80 N CYS A 6 23.506 25.285 19.640 1.00 0.00 N ATOM 81 CA CYS A 6 23.136 24.946 21.025 1.00 0.00 C ATOM 82 C CYS A 6 24.226 24.141 21.760 1.00 0.00 C ATOM 83 O CYS A 6 24.013 22.989 22.138 1.00 0.00 O ATOM 84 CB CYS A 6 21.754 24.265 21.057 1.00 0.00 C ATOM 85 SG CYS A 6 20.489 25.318 20.283 1.00 0.00 S ATOM 0 H CYS A 6 23.462 26.287 19.454 1.00 0.00 H new ATOM 0 HA CYS A 6 23.058 25.877 21.586 1.00 0.00 H new ATOM 0 HB2 CYS A 6 21.804 23.309 20.537 1.00 0.00 H new ATOM 0 HB3 CYS A 6 21.473 24.052 22.089 1.00 0.00 H new ATOM 0 HG CYS A 6 19.338 24.715 20.324 1.00 0.00 H new ATOM 91 N SER A 7 25.421 24.726 21.904 1.00 0.00 N ATOM 92 CA SER A 7 26.581 24.071 22.529 1.00 0.00 C ATOM 93 C SER A 7 26.261 23.591 23.949 1.00 0.00 C ATOM 94 O SER A 7 25.739 24.361 24.764 1.00 0.00 O ATOM 95 CB SER A 7 27.796 25.011 22.565 1.00 0.00 C ATOM 96 OG SER A 7 28.953 24.306 22.982 1.00 0.00 O ATOM 0 H SER A 7 25.614 25.676 21.588 1.00 0.00 H new ATOM 0 HA SER A 7 26.822 23.203 21.916 1.00 0.00 H new ATOM 0 HB2 SER A 7 27.961 25.441 21.577 1.00 0.00 H new ATOM 0 HB3 SER A 7 27.602 25.840 23.245 1.00 0.00 H new ATOM 0 HG SER A 7 29.720 24.916 22.999 1.00 0.00 H new ATOM 102 N ILE A 8 26.619 22.339 24.248 1.00 0.00 N ATOM 103 CA ILE A 8 26.524 21.722 25.576 1.00 0.00 C ATOM 104 C ILE A 8 27.953 21.414 26.073 1.00 0.00 C ATOM 105 O ILE A 8 28.415 20.274 25.950 1.00 0.00 O ATOM 106 CB ILE A 8 25.606 20.470 25.559 1.00 0.00 C ATOM 107 CG1 ILE A 8 24.233 20.676 24.874 1.00 0.00 C ATOM 108 CG2 ILE A 8 25.401 19.941 26.993 1.00 0.00 C ATOM 109 CD1 ILE A 8 23.342 21.792 25.440 1.00 0.00 C ATOM 0 H ILE A 8 26.997 21.703 23.546 1.00 0.00 H new ATOM 0 HA ILE A 8 26.054 22.412 26.276 1.00 0.00 H new ATOM 0 HB ILE A 8 26.132 19.738 24.947 1.00 0.00 H new ATOM 0 HG12 ILE A 8 24.407 20.882 23.818 1.00 0.00 H new ATOM 0 HG13 ILE A 8 23.681 19.738 24.929 1.00 0.00 H new ATOM 0 HG21 ILE A 8 24.756 19.063 26.968 1.00 0.00 H new ATOM 0 HG22 ILE A 8 26.366 19.670 27.422 1.00 0.00 H new ATOM 0 HG23 ILE A 8 24.937 20.715 27.604 1.00 0.00 H new ATOM 0 HD11 ILE A 8 22.410 21.835 24.876 1.00 0.00 H new ATOM 0 HD12 ILE A 8 23.123 21.586 26.488 1.00 0.00 H new ATOM 0 HD13 ILE A 8 23.860 22.748 25.359 1.00 0.00 H new ATOM 121 N PRO A 9 28.709 22.416 26.565 1.00 0.00 N ATOM 122 CA PRO A 9 29.987 22.181 27.241 1.00 0.00 C ATOM 123 C PRO A 9 29.767 21.494 28.605 1.00 0.00 C ATOM 124 O PRO A 9 28.649 21.544 29.134 1.00 0.00 O ATOM 125 CB PRO A 9 30.613 23.572 27.393 1.00 0.00 C ATOM 126 CG PRO A 9 29.404 24.496 27.513 1.00 0.00 C ATOM 127 CD PRO A 9 28.365 23.834 26.612 1.00 0.00 C ATOM 0 HA PRO A 9 30.639 21.512 26.680 1.00 0.00 H new ATOM 0 HB2 PRO A 9 31.252 23.630 28.274 1.00 0.00 H new ATOM 0 HB3 PRO A 9 31.231 23.830 26.533 1.00 0.00 H new ATOM 0 HG2 PRO A 9 29.055 24.570 28.543 1.00 0.00 H new ATOM 0 HG3 PRO A 9 29.637 25.508 27.182 1.00 0.00 H new ATOM 0 HD2 PRO A 9 27.359 23.977 27.007 1.00 0.00 H new ATOM 0 HD3 PRO A 9 28.381 24.271 25.614 1.00 0.00 H new ATOM 135 N PRO A 10 30.807 20.887 29.208 1.00 0.00 N ATOM 136 CA PRO A 10 30.698 20.234 30.513 1.00 0.00 C ATOM 137 C PRO A 10 30.533 21.244 31.661 1.00 0.00 C ATOM 138 O PRO A 10 30.718 22.451 31.483 1.00 0.00 O ATOM 139 CB PRO A 10 31.980 19.406 30.650 1.00 0.00 C ATOM 140 CG PRO A 10 33.000 20.221 29.865 1.00 0.00 C ATOM 141 CD PRO A 10 32.174 20.793 28.712 1.00 0.00 C ATOM 0 HA PRO A 10 29.806 19.610 30.575 1.00 0.00 H new ATOM 0 HB2 PRO A 10 32.274 19.288 31.693 1.00 0.00 H new ATOM 0 HB3 PRO A 10 31.860 18.404 30.237 1.00 0.00 H new ATOM 0 HG2 PRO A 10 33.441 21.009 30.475 1.00 0.00 H new ATOM 0 HG3 PRO A 10 33.820 19.600 29.504 1.00 0.00 H new ATOM 0 HD2 PRO A 10 32.548 21.771 28.411 1.00 0.00 H new ATOM 0 HD3 PRO A 10 32.228 20.148 27.835 1.00 0.00 H new ATOM 149 N GLU A 11 30.235 20.728 32.856 1.00 0.00 N ATOM 150 CA GLU A 11 30.071 21.466 34.120 1.00 0.00 C ATOM 151 C GLU A 11 28.817 22.363 34.133 1.00 0.00 C ATOM 152 O GLU A 11 28.861 23.563 33.830 1.00 0.00 O ATOM 153 CB GLU A 11 31.363 22.217 34.517 1.00 0.00 C ATOM 154 CG GLU A 11 32.636 21.349 34.532 1.00 0.00 C ATOM 155 CD GLU A 11 32.581 20.204 35.550 1.00 0.00 C ATOM 156 OE1 GLU A 11 32.143 20.455 36.700 1.00 0.00 O ATOM 157 OE2 GLU A 11 33.008 19.066 35.235 1.00 0.00 O ATOM 0 H GLU A 11 30.093 19.726 32.979 1.00 0.00 H new ATOM 0 HA GLU A 11 29.896 20.723 34.898 1.00 0.00 H new ATOM 0 HB2 GLU A 11 31.513 23.045 33.824 1.00 0.00 H new ATOM 0 HB3 GLU A 11 31.225 22.651 35.507 1.00 0.00 H new ATOM 0 HG2 GLU A 11 32.795 20.933 33.537 1.00 0.00 H new ATOM 0 HG3 GLU A 11 33.495 21.982 34.754 1.00 0.00 H new ATOM 164 N PHE A 12 27.659 21.767 34.433 1.00 0.00 N ATOM 165 CA PHE A 12 26.359 22.446 34.437 1.00 0.00 C ATOM 166 C PHE A 12 25.363 21.835 35.431 1.00 0.00 C ATOM 167 O PHE A 12 25.194 20.620 35.518 1.00 0.00 O ATOM 168 CB PHE A 12 25.760 22.446 33.022 1.00 0.00 C ATOM 169 CG PHE A 12 25.736 21.094 32.335 1.00 0.00 C ATOM 170 CD1 PHE A 12 26.857 20.662 31.602 1.00 0.00 C ATOM 171 CD2 PHE A 12 24.618 20.249 32.451 1.00 0.00 C ATOM 172 CE1 PHE A 12 26.869 19.393 31.003 1.00 0.00 C ATOM 173 CE2 PHE A 12 24.631 18.975 31.856 1.00 0.00 C ATOM 174 CZ PHE A 12 25.763 18.544 31.147 1.00 0.00 C ATOM 0 H PHE A 12 27.597 20.780 34.685 1.00 0.00 H new ATOM 0 HA PHE A 12 26.541 23.470 34.765 1.00 0.00 H new ATOM 0 HB2 PHE A 12 24.740 22.827 33.076 1.00 0.00 H new ATOM 0 HB3 PHE A 12 26.328 23.141 32.403 1.00 0.00 H new ATOM 0 HD1 PHE A 12 27.714 21.311 31.500 1.00 0.00 H new ATOM 0 HD2 PHE A 12 23.747 20.579 32.998 1.00 0.00 H new ATOM 0 HE1 PHE A 12 27.728 19.071 30.433 1.00 0.00 H new ATOM 0 HE2 PHE A 12 23.770 18.329 31.945 1.00 0.00 H new ATOM 0 HZ PHE A 12 25.782 17.556 30.711 1.00 0.00 H new ATOM 184 N LEU A 13 24.656 22.710 36.152 1.00 0.00 N ATOM 185 CA LEU A 13 23.673 22.368 37.196 1.00 0.00 C ATOM 186 C LEU A 13 22.454 23.321 37.188 1.00 0.00 C ATOM 187 O LEU A 13 21.673 23.341 38.137 1.00 0.00 O ATOM 188 CB LEU A 13 24.376 22.371 38.577 1.00 0.00 C ATOM 189 CG LEU A 13 25.442 21.279 38.802 1.00 0.00 C ATOM 190 CD1 LEU A 13 26.154 21.522 40.132 1.00 0.00 C ATOM 191 CD2 LEU A 13 24.832 19.877 38.857 1.00 0.00 C ATOM 0 H LEU A 13 24.753 23.717 36.023 1.00 0.00 H new ATOM 0 HA LEU A 13 23.283 21.372 36.988 1.00 0.00 H new ATOM 0 HB2 LEU A 13 24.847 23.344 38.719 1.00 0.00 H new ATOM 0 HB3 LEU A 13 23.614 22.270 39.350 1.00 0.00 H new ATOM 0 HG LEU A 13 26.132 21.334 37.960 1.00 0.00 H new ATOM 0 HD11 LEU A 13 26.906 20.749 40.288 1.00 0.00 H new ATOM 0 HD12 LEU A 13 26.636 22.499 40.113 1.00 0.00 H new ATOM 0 HD13 LEU A 13 25.428 21.491 40.944 1.00 0.00 H new ATOM 0 HD21 LEU A 13 25.622 19.143 39.017 1.00 0.00 H new ATOM 0 HD22 LEU A 13 24.116 19.824 39.677 1.00 0.00 H new ATOM 0 HD23 LEU A 13 24.324 19.664 37.917 1.00 0.00 H new ATOM 203 N PHE A 14 22.313 24.155 36.155 1.00 0.00 N ATOM 204 CA PHE A 14 21.271 25.184 36.023 1.00 0.00 C ATOM 205 C PHE A 14 21.134 25.626 34.555 1.00 0.00 C ATOM 206 O PHE A 14 22.069 25.462 33.762 1.00 0.00 O ATOM 207 CB PHE A 14 21.612 26.388 36.928 1.00 0.00 C ATOM 208 CG PHE A 14 23.019 26.940 36.759 1.00 0.00 C ATOM 209 CD1 PHE A 14 23.284 27.945 35.809 1.00 0.00 C ATOM 210 CD2 PHE A 14 24.076 26.416 37.530 1.00 0.00 C ATOM 211 CE1 PHE A 14 24.596 28.422 35.634 1.00 0.00 C ATOM 212 CE2 PHE A 14 25.392 26.869 37.331 1.00 0.00 C ATOM 213 CZ PHE A 14 25.650 27.882 36.390 1.00 0.00 C ATOM 0 H PHE A 14 22.945 24.134 35.355 1.00 0.00 H new ATOM 0 HA PHE A 14 20.315 24.767 36.339 1.00 0.00 H new ATOM 0 HB2 PHE A 14 20.898 27.187 36.729 1.00 0.00 H new ATOM 0 HB3 PHE A 14 21.477 26.092 37.968 1.00 0.00 H new ATOM 0 HD1 PHE A 14 22.479 28.350 35.214 1.00 0.00 H new ATOM 0 HD2 PHE A 14 23.874 25.663 38.277 1.00 0.00 H new ATOM 0 HE1 PHE A 14 24.793 29.205 34.917 1.00 0.00 H new ATOM 0 HE2 PHE A 14 26.204 26.440 37.900 1.00 0.00 H new ATOM 0 HZ PHE A 14 26.657 28.244 36.249 1.00 0.00 H new ATOM 223 N GLY A 15 19.986 26.205 34.193 1.00 0.00 N ATOM 224 CA GLY A 15 19.669 26.604 32.819 1.00 0.00 C ATOM 225 C GLY A 15 19.259 25.413 31.948 1.00 0.00 C ATOM 226 O GLY A 15 20.124 24.759 31.359 1.00 0.00 O ATOM 0 H GLY A 15 19.239 26.413 34.856 1.00 0.00 H new ATOM 0 HA2 GLY A 15 18.862 27.336 32.833 1.00 0.00 H new ATOM 0 HA3 GLY A 15 20.536 27.094 32.376 1.00 0.00 H new ATOM 230 N LYS A 16 17.948 25.135 31.899 1.00 0.00 N ATOM 231 CA LYS A 16 17.261 24.076 31.125 1.00 0.00 C ATOM 232 C LYS A 16 17.396 22.667 31.740 1.00 0.00 C ATOM 233 O LYS A 16 18.372 22.399 32.456 1.00 0.00 O ATOM 234 CB LYS A 16 17.670 24.115 29.627 1.00 0.00 C ATOM 235 CG LYS A 16 17.480 25.478 28.934 1.00 0.00 C ATOM 236 CD LYS A 16 16.060 26.026 29.121 1.00 0.00 C ATOM 237 CE LYS A 16 15.805 27.281 28.282 1.00 0.00 C ATOM 238 NZ LYS A 16 14.465 27.832 28.583 1.00 0.00 N ATOM 0 H LYS A 16 17.282 25.686 32.441 1.00 0.00 H new ATOM 0 HA LYS A 16 16.196 24.302 31.181 1.00 0.00 H new ATOM 0 HB2 LYS A 16 18.718 23.826 29.545 1.00 0.00 H new ATOM 0 HB3 LYS A 16 17.089 23.366 29.088 1.00 0.00 H new ATOM 0 HG2 LYS A 16 18.200 26.192 29.335 1.00 0.00 H new ATOM 0 HG3 LYS A 16 17.692 25.376 27.870 1.00 0.00 H new ATOM 0 HD2 LYS A 16 15.338 25.257 28.848 1.00 0.00 H new ATOM 0 HD3 LYS A 16 15.898 26.257 30.174 1.00 0.00 H new ATOM 0 HE2 LYS A 16 16.570 28.029 28.491 1.00 0.00 H new ATOM 0 HE3 LYS A 16 15.877 27.040 27.222 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 14.303 28.683 28.008 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 13.739 27.121 28.361 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 14.410 28.080 29.592 1.00 0.00 H new ATOM 252 N PRO A 17 16.440 21.752 31.475 1.00 0.00 N ATOM 253 CA PRO A 17 16.512 20.354 31.908 1.00 0.00 C ATOM 254 C PRO A 17 17.650 19.591 31.218 1.00 0.00 C ATOM 255 O PRO A 17 18.301 20.111 30.306 1.00 0.00 O ATOM 256 CB PRO A 17 15.143 19.746 31.586 1.00 0.00 C ATOM 257 CG PRO A 17 14.662 20.578 30.407 1.00 0.00 C ATOM 258 CD PRO A 17 15.198 21.965 30.741 1.00 0.00 C ATOM 0 HA PRO A 17 16.736 20.287 32.973 1.00 0.00 H new ATOM 0 HB2 PRO A 17 15.222 18.690 31.328 1.00 0.00 H new ATOM 0 HB3 PRO A 17 14.461 19.817 32.434 1.00 0.00 H new ATOM 0 HG2 PRO A 17 15.057 20.207 29.461 1.00 0.00 H new ATOM 0 HG3 PRO A 17 13.575 20.572 30.323 1.00 0.00 H new ATOM 0 HD2 PRO A 17 15.375 22.543 29.834 1.00 0.00 H new ATOM 0 HD3 PRO A 17 14.482 22.526 31.341 1.00 0.00 H new ATOM 266 N PHE A 18 17.893 18.350 31.648 1.00 0.00 N ATOM 267 CA PHE A 18 18.865 17.447 31.023 1.00 0.00 C ATOM 268 C PHE A 18 18.648 17.276 29.503 1.00 0.00 C ATOM 269 O PHE A 18 17.527 17.347 28.995 1.00 0.00 O ATOM 270 CB PHE A 18 18.867 16.097 31.764 1.00 0.00 C ATOM 271 CG PHE A 18 17.515 15.411 31.884 1.00 0.00 C ATOM 272 CD1 PHE A 18 16.985 14.675 30.807 1.00 0.00 C ATOM 273 CD2 PHE A 18 16.779 15.507 33.082 1.00 0.00 C ATOM 274 CE1 PHE A 18 15.724 14.063 30.915 1.00 0.00 C ATOM 275 CE2 PHE A 18 15.519 14.893 33.191 1.00 0.00 C ATOM 276 CZ PHE A 18 14.987 14.175 32.106 1.00 0.00 C ATOM 0 H PHE A 18 17.415 17.939 32.450 1.00 0.00 H new ATOM 0 HA PHE A 18 19.850 17.904 31.117 1.00 0.00 H new ATOM 0 HB2 PHE A 18 19.552 15.422 31.251 1.00 0.00 H new ATOM 0 HB3 PHE A 18 19.265 16.254 32.767 1.00 0.00 H new ATOM 0 HD1 PHE A 18 17.551 14.580 29.892 1.00 0.00 H new ATOM 0 HD2 PHE A 18 17.185 16.055 33.920 1.00 0.00 H new ATOM 0 HE1 PHE A 18 15.321 13.506 30.082 1.00 0.00 H new ATOM 0 HE2 PHE A 18 14.958 14.973 34.111 1.00 0.00 H new ATOM 0 HZ PHE A 18 14.015 13.711 32.188 1.00 0.00 H new ATOM 286 N VAL A 19 19.744 17.005 28.787 1.00 0.00 N ATOM 287 CA VAL A 19 19.828 16.941 27.312 1.00 0.00 C ATOM 288 C VAL A 19 20.580 15.685 26.839 1.00 0.00 C ATOM 289 O VAL A 19 21.411 15.723 25.928 1.00 0.00 O ATOM 290 CB VAL A 19 20.421 18.243 26.723 1.00 0.00 C ATOM 291 CG1 VAL A 19 19.484 19.431 26.963 1.00 0.00 C ATOM 292 CG2 VAL A 19 21.802 18.597 27.292 1.00 0.00 C ATOM 0 H VAL A 19 20.641 16.815 29.234 1.00 0.00 H new ATOM 0 HA VAL A 19 18.812 16.856 26.927 1.00 0.00 H new ATOM 0 HB VAL A 19 20.533 18.050 25.656 1.00 0.00 H new ATOM 0 HG11 VAL A 19 19.925 20.333 26.539 1.00 0.00 H new ATOM 0 HG12 VAL A 19 18.523 19.238 26.487 1.00 0.00 H new ATOM 0 HG13 VAL A 19 19.337 19.568 28.034 1.00 0.00 H new ATOM 0 HG21 VAL A 19 22.158 19.521 26.835 1.00 0.00 H new ATOM 0 HG22 VAL A 19 21.727 18.731 28.371 1.00 0.00 H new ATOM 0 HG23 VAL A 19 22.503 17.791 27.074 1.00 0.00 H new ATOM 302 N PHE A 20 20.299 14.554 27.490 1.00 0.00 N ATOM 303 CA PHE A 20 20.988 13.261 27.329 1.00 0.00 C ATOM 304 C PHE A 20 20.003 12.097 27.155 1.00 0.00 C ATOM 305 O PHE A 20 20.462 10.945 27.000 1.00 0.00 O ATOM 306 CB PHE A 20 21.948 13.053 28.520 1.00 0.00 C ATOM 307 CG PHE A 20 23.136 13.999 28.538 1.00 0.00 C ATOM 308 CD1 PHE A 20 23.005 15.293 29.072 1.00 0.00 C ATOM 309 CD2 PHE A 20 24.372 13.593 28.001 1.00 0.00 C ATOM 310 CE1 PHE A 20 24.084 16.192 29.025 1.00 0.00 C ATOM 311 CE2 PHE A 20 25.464 14.480 27.985 1.00 0.00 C ATOM 312 CZ PHE A 20 25.317 15.785 28.487 1.00 0.00 C ATOM 313 OXT PHE A 20 18.775 12.339 27.071 1.00 0.00 O ATOM 0 H PHE A 20 19.548 14.507 28.179 1.00 0.00 H new ATOM 0 HA PHE A 20 21.572 13.280 26.409 1.00 0.00 H new ATOM 0 HB2 PHE A 20 21.389 13.173 29.448 1.00 0.00 H new ATOM 0 HB3 PHE A 20 22.316 12.027 28.500 1.00 0.00 H new ATOM 0 HD1 PHE A 20 22.071 15.597 29.520 1.00 0.00 H new ATOM 0 HD2 PHE A 20 24.483 12.596 27.600 1.00 0.00 H new ATOM 0 HE1 PHE A 20 23.966 17.197 29.403 1.00 0.00 H new ATOM 0 HE2 PHE A 20 26.415 14.158 27.587 1.00 0.00 H new ATOM 0 HZ PHE A 20 26.149 16.473 28.459 1.00 0.00 H new TER 323 PHE A 20