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+ -162:sc= -0.0553 (180deg=-0.419) 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 25.220 19.616 9.060 1.00 0.00 N ATOM 2 CA LEU A 1 26.651 19.320 8.894 1.00 0.00 C ATOM 3 C LEU A 1 27.458 20.219 9.815 1.00 0.00 C ATOM 4 O LEU A 1 27.586 21.415 9.562 1.00 0.00 O ATOM 5 CB LEU A 1 27.128 19.497 7.440 1.00 0.00 C ATOM 6 CG LEU A 1 26.400 18.597 6.428 1.00 0.00 C ATOM 7 CD1 LEU A 1 26.661 19.096 5.006 1.00 0.00 C ATOM 8 CD2 LEU A 1 26.862 17.142 6.548 1.00 0.00 C ATOM 0 H1 LEU A 1 24.656 18.827 8.683 1.00 0.00 H new ATOM 0 H2 LEU A 1 25.007 19.742 10.070 1.00 0.00 H new ATOM 0 H3 LEU A 1 24.984 20.488 8.545 1.00 0.00 H new ATOM 0 HA LEU A 1 26.803 18.272 9.153 1.00 0.00 H new ATOM 0 HB2 LEU A 1 26.992 20.538 7.148 1.00 0.00 H new ATOM 0 HB3 LEU A 1 28.197 19.290 7.392 1.00 0.00 H new ATOM 0 HG LEU A 1 25.333 18.641 6.646 1.00 0.00 H new ATOM 0 HD11 LEU A 1 26.142 18.454 4.294 1.00 0.00 H new ATOM 0 HD12 LEU A 1 26.295 20.118 4.906 1.00 0.00 H new ATOM 0 HD13 LEU A 1 27.732 19.072 4.803 1.00 0.00 H new ATOM 0 HD21 LEU A 1 26.330 16.530 5.820 1.00 0.00 H new ATOM 0 HD22 LEU A 1 27.934 17.084 6.357 1.00 0.00 H new ATOM 0 HD23 LEU A 1 26.652 16.775 7.553 1.00 0.00 H new ATOM 22 N GLU A 2 28.017 19.659 10.891 1.00 0.00 N ATOM 23 CA GLU A 2 28.774 20.381 11.937 1.00 0.00 C ATOM 24 C GLU A 2 28.025 21.584 12.568 1.00 0.00 C ATOM 25 O GLU A 2 28.639 22.494 13.131 1.00 0.00 O ATOM 26 CB GLU A 2 30.161 20.774 11.396 1.00 0.00 C ATOM 27 CG GLU A 2 30.943 19.596 10.793 1.00 0.00 C ATOM 28 CD GLU A 2 32.259 20.098 10.210 1.00 0.00 C ATOM 29 OE1 GLU A 2 33.244 20.251 10.973 1.00 0.00 O ATOM 30 OE2 GLU A 2 32.306 20.401 8.992 1.00 0.00 O ATOM 0 H GLU A 2 27.957 18.657 11.071 1.00 0.00 H new ATOM 0 HA GLU A 2 28.894 19.688 12.770 1.00 0.00 H new ATOM 0 HB2 GLU A 2 30.040 21.546 10.636 1.00 0.00 H new ATOM 0 HB3 GLU A 2 30.746 21.212 12.205 1.00 0.00 H new ATOM 0 HG2 GLU A 2 31.136 18.845 11.559 1.00 0.00 H new ATOM 0 HG3 GLU A 2 30.350 19.113 10.016 1.00 0.00 H new ATOM 37 N ALA A 3 26.693 21.600 12.454 1.00 0.00 N ATOM 38 CA ALA A 3 25.810 22.691 12.860 1.00 0.00 C ATOM 39 C ALA A 3 25.463 22.603 14.359 1.00 0.00 C ATOM 40 O ALA A 3 24.327 22.298 14.737 1.00 0.00 O ATOM 41 CB ALA A 3 24.580 22.679 11.942 1.00 0.00 C ATOM 0 H ALA A 3 26.180 20.813 12.057 1.00 0.00 H new ATOM 0 HA ALA A 3 26.310 23.653 12.745 1.00 0.00 H new ATOM 0 HB1 ALA A 3 23.905 23.486 12.227 1.00 0.00 H new ATOM 0 HB2 ALA A 3 24.896 22.818 10.908 1.00 0.00 H new ATOM 0 HB3 ALA A 3 24.064 21.724 12.038 1.00 0.00 H new ATOM 47 N ILE A 4 26.465 22.825 15.210 1.00 0.00 N ATOM 48 CA ILE A 4 26.383 22.781 16.677 1.00 0.00 C ATOM 49 C ILE A 4 27.234 23.895 17.337 1.00 0.00 C ATOM 50 O ILE A 4 28.132 24.458 16.692 1.00 0.00 O ATOM 51 CB ILE A 4 26.744 21.364 17.220 1.00 0.00 C ATOM 52 CG1 ILE A 4 27.818 20.567 16.445 1.00 0.00 C ATOM 53 CG2 ILE A 4 25.476 20.497 17.291 1.00 0.00 C ATOM 54 CD1 ILE A 4 29.191 21.243 16.404 1.00 0.00 C ATOM 0 H ILE A 4 27.404 23.052 14.882 1.00 0.00 H new ATOM 0 HA ILE A 4 25.348 22.979 16.954 1.00 0.00 H new ATOM 0 HB ILE A 4 27.183 21.572 18.196 1.00 0.00 H new ATOM 0 HG12 ILE A 4 27.923 19.582 16.901 1.00 0.00 H new ATOM 0 HG13 ILE A 4 27.472 20.410 15.423 1.00 0.00 H new ATOM 0 HG21 ILE A 4 25.732 19.508 17.671 1.00 0.00 H new ATOM 0 HG22 ILE A 4 24.752 20.965 17.958 1.00 0.00 H new ATOM 0 HG23 ILE A 4 25.044 20.402 16.295 1.00 0.00 H new ATOM 0 HD11 ILE A 4 29.887 20.620 15.842 1.00 0.00 H new ATOM 0 HD12 ILE A 4 29.103 22.216 15.920 1.00 0.00 H new ATOM 0 HD13 ILE A 4 29.562 21.375 17.420 1.00 0.00 H new ATOM 66 N PRO A 5 26.963 24.243 18.615 1.00 0.00 N ATOM 67 CA PRO A 5 27.770 25.184 19.406 1.00 0.00 C ATOM 68 C PRO A 5 29.175 24.634 19.732 1.00 0.00 C ATOM 69 O PRO A 5 29.579 23.581 19.221 1.00 0.00 O ATOM 70 CB PRO A 5 26.928 25.456 20.664 1.00 0.00 C ATOM 71 CG PRO A 5 26.122 24.178 20.849 1.00 0.00 C ATOM 72 CD PRO A 5 25.832 23.768 19.411 1.00 0.00 C ATOM 0 HA PRO A 5 27.978 26.102 18.856 1.00 0.00 H new ATOM 0 HB2 PRO A 5 27.558 25.660 21.530 1.00 0.00 H new ATOM 0 HB3 PRO A 5 26.279 26.322 20.531 1.00 0.00 H new ATOM 0 HG2 PRO A 5 26.687 23.414 21.384 1.00 0.00 H new ATOM 0 HG3 PRO A 5 25.207 24.352 21.415 1.00 0.00 H new ATOM 0 HD2 PRO A 5 25.725 22.686 19.329 1.00 0.00 H new ATOM 0 HD3 PRO A 5 24.898 24.208 19.062 1.00 0.00 H new ATOM 80 N CYS A 6 29.935 25.332 20.581 1.00 0.00 N ATOM 81 CA CYS A 6 31.175 24.812 21.168 1.00 0.00 C ATOM 82 C CYS A 6 30.954 23.533 22.016 1.00 0.00 C ATOM 83 O CYS A 6 29.830 23.033 22.150 1.00 0.00 O ATOM 84 CB CYS A 6 31.859 25.940 21.962 1.00 0.00 C ATOM 85 SG CYS A 6 30.960 26.319 23.494 1.00 0.00 S ATOM 0 H CYS A 6 29.707 26.279 20.883 1.00 0.00 H new ATOM 0 HA CYS A 6 31.836 24.493 20.362 1.00 0.00 H new ATOM 0 HB2 CYS A 6 32.881 25.648 22.202 1.00 0.00 H new ATOM 0 HB3 CYS A 6 31.920 26.836 21.344 1.00 0.00 H new ATOM 0 HG CYS A 6 31.572 27.272 24.132 1.00 0.00 H new ATOM 91 N SER A 7 32.024 23.002 22.616 1.00 0.00 N ATOM 92 CA SER A 7 31.979 21.839 23.520 1.00 0.00 C ATOM 93 C SER A 7 30.878 21.934 24.586 1.00 0.00 C ATOM 94 O SER A 7 30.637 23.011 25.145 1.00 0.00 O ATOM 95 CB SER A 7 33.338 21.719 24.209 1.00 0.00 C ATOM 96 OG SER A 7 33.415 20.601 25.071 1.00 0.00 O ATOM 0 H SER A 7 32.966 23.373 22.487 1.00 0.00 H new ATOM 0 HA SER A 7 31.749 20.961 22.916 1.00 0.00 H new ATOM 0 HB2 SER A 7 34.119 21.644 23.452 1.00 0.00 H new ATOM 0 HB3 SER A 7 33.533 22.627 24.780 1.00 0.00 H new ATOM 0 HG SER A 7 34.303 20.568 25.485 1.00 0.00 H new ATOM 102 N ILE A 8 30.251 20.794 24.895 1.00 0.00 N ATOM 103 CA ILE A 8 29.202 20.643 25.914 1.00 0.00 C ATOM 104 C ILE A 8 29.758 19.801 27.087 1.00 0.00 C ATOM 105 O ILE A 8 29.442 18.612 27.194 1.00 0.00 O ATOM 106 CB ILE A 8 27.895 20.070 25.296 1.00 0.00 C ATOM 107 CG1 ILE A 8 27.460 20.848 24.027 1.00 0.00 C ATOM 108 CG2 ILE A 8 26.762 20.104 26.343 1.00 0.00 C ATOM 109 CD1 ILE A 8 26.196 20.300 23.346 1.00 0.00 C ATOM 0 H ILE A 8 30.468 19.915 24.424 1.00 0.00 H new ATOM 0 HA ILE A 8 28.922 21.618 26.314 1.00 0.00 H new ATOM 0 HB ILE A 8 28.096 19.041 24.999 1.00 0.00 H new ATOM 0 HG12 ILE A 8 27.290 21.891 24.296 1.00 0.00 H new ATOM 0 HG13 ILE A 8 28.280 20.834 23.309 1.00 0.00 H new ATOM 0 HG21 ILE A 8 25.849 19.701 25.904 1.00 0.00 H new ATOM 0 HG22 ILE A 8 27.046 19.502 27.206 1.00 0.00 H new ATOM 0 HG23 ILE A 8 26.590 21.133 26.659 1.00 0.00 H new ATOM 0 HD11 ILE A 8 25.965 20.904 22.468 1.00 0.00 H new ATOM 0 HD12 ILE A 8 26.365 19.267 23.042 1.00 0.00 H new ATOM 0 HD13 ILE A 8 25.360 20.340 24.044 1.00 0.00 H new ATOM 121 N PRO A 9 30.624 20.369 27.954 1.00 0.00 N ATOM 122 CA PRO A 9 31.122 19.689 29.154 1.00 0.00 C ATOM 123 C PRO A 9 29.995 19.460 30.183 1.00 0.00 C ATOM 124 O PRO A 9 28.929 20.064 30.047 1.00 0.00 O ATOM 125 CB PRO A 9 32.204 20.622 29.706 1.00 0.00 C ATOM 126 CG PRO A 9 31.750 22.010 29.275 1.00 0.00 C ATOM 127 CD PRO A 9 31.115 21.740 27.917 1.00 0.00 C ATOM 0 HA PRO A 9 31.512 18.696 28.930 1.00 0.00 H new ATOM 0 HB2 PRO A 9 32.281 20.546 30.791 1.00 0.00 H new ATOM 0 HB3 PRO A 9 33.186 20.379 29.299 1.00 0.00 H new ATOM 0 HG2 PRO A 9 31.037 22.441 29.978 1.00 0.00 H new ATOM 0 HG3 PRO A 9 32.586 22.706 29.201 1.00 0.00 H new ATOM 0 HD2 PRO A 9 30.301 22.438 27.724 1.00 0.00 H new ATOM 0 HD3 PRO A 9 31.843 21.870 27.116 1.00 0.00 H new ATOM 135 N PRO A 10 30.207 18.649 31.243 1.00 0.00 N ATOM 136 CA PRO A 10 29.232 18.402 32.319 1.00 0.00 C ATOM 137 C PRO A 10 29.016 19.623 33.243 1.00 0.00 C ATOM 138 O PRO A 10 29.273 19.589 34.445 1.00 0.00 O ATOM 139 CB PRO A 10 29.755 17.158 33.047 1.00 0.00 C ATOM 140 CG PRO A 10 31.266 17.256 32.866 1.00 0.00 C ATOM 141 CD PRO A 10 31.399 17.834 31.459 1.00 0.00 C ATOM 0 HA PRO A 10 28.231 18.233 31.923 1.00 0.00 H new ATOM 0 HB2 PRO A 10 29.475 17.161 34.100 1.00 0.00 H new ATOM 0 HB3 PRO A 10 29.356 16.241 32.614 1.00 0.00 H new ATOM 0 HG2 PRO A 10 31.722 17.904 33.615 1.00 0.00 H new ATOM 0 HG3 PRO A 10 31.748 16.282 32.951 1.00 0.00 H new ATOM 0 HD2 PRO A 10 32.304 18.435 31.368 1.00 0.00 H new ATOM 0 HD3 PRO A 10 31.468 17.039 30.716 1.00 0.00 H new ATOM 149 N GLU A 11 28.573 20.743 32.673 1.00 0.00 N ATOM 150 CA GLU A 11 28.390 22.043 33.328 1.00 0.00 C ATOM 151 C GLU A 11 27.068 22.705 32.883 1.00 0.00 C ATOM 152 O GLU A 11 27.020 23.880 32.500 1.00 0.00 O ATOM 153 CB GLU A 11 29.624 22.944 33.095 1.00 0.00 C ATOM 154 CG GLU A 11 30.974 22.374 33.582 1.00 0.00 C ATOM 155 CD GLU A 11 31.009 22.037 35.080 1.00 0.00 C ATOM 156 OE1 GLU A 11 30.175 22.544 35.869 1.00 0.00 O ATOM 157 OE2 GLU A 11 31.858 21.225 35.523 1.00 0.00 O ATOM 0 H GLU A 11 28.317 20.772 31.686 1.00 0.00 H new ATOM 0 HA GLU A 11 28.309 21.890 34.404 1.00 0.00 H new ATOM 0 HB2 GLU A 11 29.703 23.151 32.028 1.00 0.00 H new ATOM 0 HB3 GLU A 11 29.453 23.898 33.593 1.00 0.00 H new ATOM 0 HG2 GLU A 11 31.202 21.473 33.013 1.00 0.00 H new ATOM 0 HG3 GLU A 11 31.761 23.096 33.365 1.00 0.00 H new ATOM 164 N PHE A 12 25.981 21.926 32.888 1.00 0.00 N ATOM 165 CA PHE A 12 24.621 22.358 32.537 1.00 0.00 C ATOM 166 C PHE A 12 23.572 21.739 33.477 1.00 0.00 C ATOM 167 O PHE A 12 23.510 20.518 33.630 1.00 0.00 O ATOM 168 CB PHE A 12 24.323 22.022 31.063 1.00 0.00 C ATOM 169 CG PHE A 12 24.506 20.572 30.638 1.00 0.00 C ATOM 170 CD1 PHE A 12 25.758 20.134 30.171 1.00 0.00 C ATOM 171 CD2 PHE A 12 23.434 19.659 30.695 1.00 0.00 C ATOM 172 CE1 PHE A 12 25.954 18.790 29.808 1.00 0.00 C ATOM 173 CE2 PHE A 12 23.626 18.316 30.321 1.00 0.00 C ATOM 174 CZ PHE A 12 24.888 17.878 29.886 1.00 0.00 C ATOM 0 H PHE A 12 26.024 20.940 33.146 1.00 0.00 H new ATOM 0 HA PHE A 12 24.562 23.439 32.663 1.00 0.00 H new ATOM 0 HB2 PHE A 12 23.294 22.311 30.850 1.00 0.00 H new ATOM 0 HB3 PHE A 12 24.964 22.643 30.437 1.00 0.00 H new ATOM 0 HD1 PHE A 12 26.575 20.835 30.091 1.00 0.00 H new ATOM 0 HD2 PHE A 12 22.461 19.991 31.027 1.00 0.00 H new ATOM 0 HE1 PHE A 12 26.924 18.458 29.469 1.00 0.00 H new ATOM 0 HE2 PHE A 12 22.801 17.620 30.368 1.00 0.00 H new ATOM 0 HZ PHE A 12 25.038 16.844 29.613 1.00 0.00 H new ATOM 184 N LEU A 13 22.758 22.583 34.121 1.00 0.00 N ATOM 185 CA LEU A 13 21.696 22.192 35.059 1.00 0.00 C ATOM 186 C LEU A 13 20.441 23.066 34.883 1.00 0.00 C ATOM 187 O LEU A 13 19.360 22.531 34.654 1.00 0.00 O ATOM 188 CB LEU A 13 22.174 22.293 36.527 1.00 0.00 C ATOM 189 CG LEU A 13 23.316 21.351 36.963 1.00 0.00 C ATOM 190 CD1 LEU A 13 24.706 21.966 36.762 1.00 0.00 C ATOM 191 CD2 LEU A 13 23.192 21.057 38.460 1.00 0.00 C ATOM 0 H LEU A 13 22.822 23.594 34.000 1.00 0.00 H new ATOM 0 HA LEU A 13 21.447 21.155 34.833 1.00 0.00 H new ATOM 0 HB2 LEU A 13 22.495 23.319 36.708 1.00 0.00 H new ATOM 0 HB3 LEU A 13 21.317 22.108 37.175 1.00 0.00 H new ATOM 0 HG LEU A 13 23.223 20.457 36.347 1.00 0.00 H new ATOM 0 HD11 LEU A 13 25.468 21.257 37.086 1.00 0.00 H new ATOM 0 HD12 LEU A 13 24.852 22.198 35.707 1.00 0.00 H new ATOM 0 HD13 LEU A 13 24.788 22.880 37.350 1.00 0.00 H new ATOM 0 HD21 LEU A 13 23.999 20.392 38.768 1.00 0.00 H new ATOM 0 HD22 LEU A 13 23.257 21.990 39.021 1.00 0.00 H new ATOM 0 HD23 LEU A 13 22.232 20.580 38.659 1.00 0.00 H new ATOM 203 N PHE A 14 20.586 24.393 34.945 1.00 0.00 N ATOM 204 CA PHE A 14 19.488 25.368 34.855 1.00 0.00 C ATOM 205 C PHE A 14 19.404 26.027 33.473 1.00 0.00 C ATOM 206 O PHE A 14 18.308 26.207 32.943 1.00 0.00 O ATOM 207 CB PHE A 14 19.671 26.452 35.928 1.00 0.00 C ATOM 208 CG PHE A 14 19.438 25.983 37.352 1.00 0.00 C ATOM 209 CD1 PHE A 14 18.128 25.926 37.862 1.00 0.00 C ATOM 210 CD2 PHE A 14 20.520 25.627 38.177 1.00 0.00 C ATOM 211 CE1 PHE A 14 17.895 25.524 39.189 1.00 0.00 C ATOM 212 CE2 PHE A 14 20.287 25.217 39.503 1.00 0.00 C ATOM 213 CZ PHE A 14 18.977 25.164 40.010 1.00 0.00 C ATOM 0 H PHE A 14 21.498 24.835 35.063 1.00 0.00 H new ATOM 0 HA PHE A 14 18.557 24.825 35.018 1.00 0.00 H new ATOM 0 HB2 PHE A 14 20.683 26.851 35.853 1.00 0.00 H new ATOM 0 HB3 PHE A 14 18.988 27.274 35.715 1.00 0.00 H new ATOM 0 HD1 PHE A 14 17.295 26.193 37.229 1.00 0.00 H new ATOM 0 HD2 PHE A 14 21.529 25.668 37.793 1.00 0.00 H new ATOM 0 HE1 PHE A 14 16.887 25.492 39.576 1.00 0.00 H new ATOM 0 HE2 PHE A 14 21.119 24.942 40.134 1.00 0.00 H new ATOM 0 HZ PHE A 14 18.803 24.847 41.028 1.00 0.00 H new ATOM 223 N GLY A 15 20.549 26.318 32.844 1.00 0.00 N ATOM 224 CA GLY A 15 20.610 26.888 31.492 1.00 0.00 C ATOM 225 C GLY A 15 20.124 25.944 30.382 1.00 0.00 C ATOM 226 O GLY A 15 19.895 26.393 29.255 1.00 0.00 O ATOM 0 H GLY A 15 21.467 26.163 33.262 1.00 0.00 H new ATOM 0 HA2 GLY A 15 20.010 27.798 31.467 1.00 0.00 H new ATOM 0 HA3 GLY A 15 21.639 27.179 31.280 1.00 0.00 H new ATOM 230 N LYS A 16 19.895 24.662 30.693 1.00 0.00 N ATOM 231 CA LYS A 16 19.416 23.590 29.797 1.00 0.00 C ATOM 232 C LYS A 16 18.132 22.931 30.351 1.00 0.00 C ATOM 233 O LYS A 16 17.830 23.112 31.536 1.00 0.00 O ATOM 234 CB LYS A 16 20.558 22.562 29.615 1.00 0.00 C ATOM 235 CG LYS A 16 21.599 22.971 28.551 1.00 0.00 C ATOM 236 CD LYS A 16 21.052 22.822 27.121 1.00 0.00 C ATOM 237 CE LYS A 16 22.038 23.240 26.028 1.00 0.00 C ATOM 238 NZ LYS A 16 23.224 22.363 25.934 1.00 0.00 N ATOM 0 H LYS A 16 20.048 24.318 31.641 1.00 0.00 H new ATOM 0 HA LYS A 16 19.150 24.008 28.826 1.00 0.00 H new ATOM 0 HB2 LYS A 16 21.064 22.422 30.570 1.00 0.00 H new ATOM 0 HB3 LYS A 16 20.128 21.600 29.338 1.00 0.00 H new ATOM 0 HG2 LYS A 16 21.900 24.005 28.718 1.00 0.00 H new ATOM 0 HG3 LYS A 16 22.492 22.357 28.663 1.00 0.00 H new ATOM 0 HD2 LYS A 16 20.766 21.783 26.959 1.00 0.00 H new ATOM 0 HD3 LYS A 16 20.146 23.420 27.026 1.00 0.00 H new ATOM 0 HE2 LYS A 16 21.523 23.244 25.068 1.00 0.00 H new ATOM 0 HE3 LYS A 16 22.366 24.262 26.218 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 23.848 22.703 25.175 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 23.738 22.377 26.838 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 22.921 21.391 25.723 1.00 0.00 H new ATOM 252 N PRO A 17 17.365 22.187 29.528 1.00 0.00 N ATOM 253 CA PRO A 17 16.212 21.402 29.984 1.00 0.00 C ATOM 254 C PRO A 17 16.622 20.233 30.903 1.00 0.00 C ATOM 255 O PRO A 17 17.786 20.100 31.290 1.00 0.00 O ATOM 256 CB PRO A 17 15.512 20.932 28.698 1.00 0.00 C ATOM 257 CG PRO A 17 16.627 20.899 27.660 1.00 0.00 C ATOM 258 CD PRO A 17 17.538 22.043 28.087 1.00 0.00 C ATOM 0 HA PRO A 17 15.541 21.997 30.604 1.00 0.00 H new ATOM 0 HB2 PRO A 17 15.058 19.949 28.827 1.00 0.00 H new ATOM 0 HB3 PRO A 17 14.715 21.615 28.405 1.00 0.00 H new ATOM 0 HG2 PRO A 17 17.152 19.944 27.664 1.00 0.00 H new ATOM 0 HG3 PRO A 17 16.242 21.047 26.651 1.00 0.00 H new ATOM 0 HD2 PRO A 17 18.577 21.826 27.840 1.00 0.00 H new ATOM 0 HD3 PRO A 17 17.273 22.965 27.569 1.00 0.00 H new ATOM 266 N PHE A 18 15.667 19.373 31.267 1.00 0.00 N ATOM 267 CA PHE A 18 15.914 18.129 32.009 1.00 0.00 C ATOM 268 C PHE A 18 17.045 17.306 31.373 1.00 0.00 C ATOM 269 O PHE A 18 16.993 16.970 30.182 1.00 0.00 O ATOM 270 CB PHE A 18 14.627 17.296 32.088 1.00 0.00 C ATOM 271 CG PHE A 18 13.423 18.027 32.656 1.00 0.00 C ATOM 272 CD1 PHE A 18 13.489 18.632 33.926 1.00 0.00 C ATOM 273 CD2 PHE A 18 12.233 18.105 31.909 1.00 0.00 C ATOM 274 CE1 PHE A 18 12.374 19.318 34.439 1.00 0.00 C ATOM 275 CE2 PHE A 18 11.117 18.784 32.428 1.00 0.00 C ATOM 276 CZ PHE A 18 11.190 19.396 33.691 1.00 0.00 C ATOM 0 H PHE A 18 14.681 19.523 31.051 1.00 0.00 H new ATOM 0 HA PHE A 18 16.228 18.398 33.017 1.00 0.00 H new ATOM 0 HB2 PHE A 18 14.379 16.942 31.087 1.00 0.00 H new ATOM 0 HB3 PHE A 18 14.820 16.414 32.699 1.00 0.00 H new ATOM 0 HD1 PHE A 18 14.397 18.569 34.507 1.00 0.00 H new ATOM 0 HD2 PHE A 18 12.177 17.642 30.935 1.00 0.00 H new ATOM 0 HE1 PHE A 18 12.429 19.786 35.411 1.00 0.00 H new ATOM 0 HE2 PHE A 18 10.203 18.835 31.856 1.00 0.00 H new ATOM 0 HZ PHE A 18 10.335 19.926 34.085 1.00 0.00 H new ATOM 286 N VAL A 19 18.082 16.996 32.155 1.00 0.00 N ATOM 287 CA VAL A 19 19.264 16.274 31.660 1.00 0.00 C ATOM 288 C VAL A 19 18.903 14.863 31.175 1.00 0.00 C ATOM 289 O VAL A 19 17.982 14.222 31.701 1.00 0.00 O ATOM 290 CB VAL A 19 20.411 16.258 32.692 1.00 0.00 C ATOM 291 CG1 VAL A 19 20.877 17.685 33.005 1.00 0.00 C ATOM 292 CG2 VAL A 19 20.055 15.560 34.010 1.00 0.00 C ATOM 0 H VAL A 19 18.129 17.236 33.145 1.00 0.00 H new ATOM 0 HA VAL A 19 19.635 16.824 30.795 1.00 0.00 H new ATOM 0 HB VAL A 19 21.208 15.681 32.223 1.00 0.00 H new ATOM 0 HG11 VAL A 19 21.686 17.652 33.735 1.00 0.00 H new ATOM 0 HG12 VAL A 19 21.232 18.161 32.091 1.00 0.00 H new ATOM 0 HG13 VAL A 19 20.044 18.259 33.412 1.00 0.00 H new ATOM 0 HG21 VAL A 19 20.913 15.591 34.682 1.00 0.00 H new ATOM 0 HG22 VAL A 19 19.211 16.070 34.475 1.00 0.00 H new ATOM 0 HG23 VAL A 19 19.787 14.522 33.811 1.00 0.00 H new ATOM 302 N PHE A 20 19.619 14.391 30.151 1.00 0.00 N ATOM 303 CA PHE A 20 19.460 13.057 29.558 1.00 0.00 C ATOM 304 C PHE A 20 19.813 11.909 30.507 1.00 0.00 C ATOM 305 O PHE A 20 20.491 12.135 31.543 1.00 0.00 O ATOM 306 CB PHE A 20 20.259 12.985 28.244 1.00 0.00 C ATOM 307 CG PHE A 20 21.726 13.390 28.316 1.00 0.00 C ATOM 308 CD1 PHE A 20 22.655 12.614 29.038 1.00 0.00 C ATOM 309 CD2 PHE A 20 22.170 14.541 27.637 1.00 0.00 C ATOM 310 CE1 PHE A 20 24.009 12.992 29.092 1.00 0.00 C ATOM 311 CE2 PHE A 20 23.526 14.911 27.679 1.00 0.00 C ATOM 312 CZ PHE A 20 24.445 14.142 28.413 1.00 0.00 C ATOM 313 OXT PHE A 20 19.433 10.757 30.212 1.00 0.00 O ATOM 0 H PHE A 20 20.348 14.942 29.697 1.00 0.00 H new ATOM 0 HA PHE A 20 18.399 12.919 29.347 1.00 0.00 H new ATOM 0 HB2 PHE A 20 20.205 11.963 27.868 1.00 0.00 H new ATOM 0 HB3 PHE A 20 19.765 13.621 27.509 1.00 0.00 H new ATOM 0 HD1 PHE A 20 22.325 11.724 29.553 1.00 0.00 H new ATOM 0 HD2 PHE A 20 21.466 15.142 27.081 1.00 0.00 H new ATOM 0 HE1 PHE A 20 24.713 12.398 29.655 1.00 0.00 H new ATOM 0 HE2 PHE A 20 23.862 15.788 27.146 1.00 0.00 H new ATOM 0 HZ PHE A 20 25.484 14.434 28.455 1.00 0.00 H new TER 323 PHE A 20