USER MOD reduce.3.24.130724 H: found=0, std=0, add=162, rem=0, adj=4 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+ -131:sc= -0.0174 (180deg=-1) 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+ 175:sc=-0.00402 (180deg=-0.0646) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 30.762 26.552 8.098 1.00 0.00 N ATOM 2 CA LEU A 1 29.998 25.379 8.554 1.00 0.00 C ATOM 3 C LEU A 1 30.714 24.742 9.736 1.00 0.00 C ATOM 4 O LEU A 1 31.780 24.147 9.578 1.00 0.00 O ATOM 5 CB LEU A 1 29.765 24.344 7.431 1.00 0.00 C ATOM 6 CG LEU A 1 28.546 24.589 6.523 1.00 0.00 C ATOM 7 CD1 LEU A 1 27.254 24.677 7.336 1.00 0.00 C ATOM 8 CD2 LEU A 1 28.670 25.849 5.666 1.00 0.00 C ATOM 0 H1 LEU A 1 30.121 27.365 7.995 1.00 0.00 H new ATOM 0 H2 LEU A 1 31.500 26.778 8.795 1.00 0.00 H new ATOM 0 H3 LEU A 1 31.205 26.342 7.181 1.00 0.00 H new ATOM 0 HA LEU A 1 29.010 25.723 8.860 1.00 0.00 H new ATOM 0 HB2 LEU A 1 30.657 24.311 6.805 1.00 0.00 H new ATOM 0 HB3 LEU A 1 29.659 23.360 7.888 1.00 0.00 H new ATOM 0 HG LEU A 1 28.513 23.728 5.855 1.00 0.00 H new ATOM 0 HD11 LEU A 1 26.413 24.850 6.665 1.00 0.00 H new ATOM 0 HD12 LEU A 1 27.100 23.743 7.877 1.00 0.00 H new ATOM 0 HD13 LEU A 1 27.327 25.500 8.047 1.00 0.00 H new ATOM 0 HD21 LEU A 1 27.777 25.960 5.051 1.00 0.00 H new ATOM 0 HD22 LEU A 1 28.776 26.720 6.313 1.00 0.00 H new ATOM 0 HD23 LEU A 1 29.546 25.766 5.022 1.00 0.00 H new ATOM 22 N GLU A 2 30.124 24.839 10.928 1.00 0.00 N ATOM 23 CA GLU A 2 30.655 24.205 12.143 1.00 0.00 C ATOM 24 C GLU A 2 30.064 22.804 12.367 1.00 0.00 C ATOM 25 O GLU A 2 28.842 22.622 12.446 1.00 0.00 O ATOM 26 CB GLU A 2 30.411 25.101 13.374 1.00 0.00 C ATOM 27 CG GLU A 2 31.467 26.211 13.524 1.00 0.00 C ATOM 28 CD GLU A 2 32.850 25.690 13.952 1.00 0.00 C ATOM 29 OE1 GLU A 2 33.080 24.460 13.982 1.00 0.00 O ATOM 30 OE2 GLU A 2 33.749 26.523 14.229 1.00 0.00 O ATOM 0 H GLU A 2 29.261 25.361 11.082 1.00 0.00 H new ATOM 0 HA GLU A 2 31.729 24.085 12.003 1.00 0.00 H new ATOM 0 HB2 GLU A 2 29.423 25.554 13.297 1.00 0.00 H new ATOM 0 HB3 GLU A 2 30.410 24.484 14.272 1.00 0.00 H new ATOM 0 HG2 GLU A 2 31.564 26.739 12.576 1.00 0.00 H new ATOM 0 HG3 GLU A 2 31.118 26.937 14.259 1.00 0.00 H new ATOM 37 N ALA A 3 30.957 21.814 12.467 1.00 0.00 N ATOM 38 CA ALA A 3 30.647 20.413 12.739 1.00 0.00 C ATOM 39 C ALA A 3 30.717 20.144 14.254 1.00 0.00 C ATOM 40 O ALA A 3 31.770 19.792 14.801 1.00 0.00 O ATOM 41 CB ALA A 3 31.609 19.529 11.933 1.00 0.00 C ATOM 0 H ALA A 3 31.958 21.978 12.355 1.00 0.00 H new ATOM 0 HA ALA A 3 29.631 20.173 12.426 1.00 0.00 H new ATOM 0 HB1 ALA A 3 31.388 18.479 12.127 1.00 0.00 H new ATOM 0 HB2 ALA A 3 31.487 19.735 10.869 1.00 0.00 H new ATOM 0 HB3 ALA A 3 32.636 19.744 12.229 1.00 0.00 H new ATOM 47 N ILE A 4 29.594 20.345 14.946 1.00 0.00 N ATOM 48 CA ILE A 4 29.469 20.268 16.413 1.00 0.00 C ATOM 49 C ILE A 4 28.139 19.606 16.830 1.00 0.00 C ATOM 50 O ILE A 4 27.165 19.672 16.074 1.00 0.00 O ATOM 51 CB ILE A 4 29.591 21.674 17.059 1.00 0.00 C ATOM 52 CG1 ILE A 4 28.657 22.714 16.396 1.00 0.00 C ATOM 53 CG2 ILE A 4 31.061 22.133 17.052 1.00 0.00 C ATOM 54 CD1 ILE A 4 28.578 24.042 17.152 1.00 0.00 C ATOM 0 H ILE A 4 28.711 20.575 14.489 1.00 0.00 H new ATOM 0 HA ILE A 4 30.289 19.647 16.775 1.00 0.00 H new ATOM 0 HB ILE A 4 29.259 21.595 18.094 1.00 0.00 H new ATOM 0 HG12 ILE A 4 29.004 22.905 15.380 1.00 0.00 H new ATOM 0 HG13 ILE A 4 27.655 22.291 16.317 1.00 0.00 H new ATOM 0 HG21 ILE A 4 31.136 23.121 17.507 1.00 0.00 H new ATOM 0 HG22 ILE A 4 31.666 21.425 17.619 1.00 0.00 H new ATOM 0 HG23 ILE A 4 31.423 22.179 16.025 1.00 0.00 H new ATOM 0 HD11 ILE A 4 27.905 24.720 16.627 1.00 0.00 H new ATOM 0 HD12 ILE A 4 28.202 23.865 18.160 1.00 0.00 H new ATOM 0 HD13 ILE A 4 29.571 24.488 17.208 1.00 0.00 H new ATOM 66 N PRO A 5 28.056 18.998 18.030 1.00 0.00 N ATOM 67 CA PRO A 5 26.817 18.429 18.568 1.00 0.00 C ATOM 68 C PRO A 5 25.734 19.496 18.831 1.00 0.00 C ATOM 69 O PRO A 5 25.961 20.704 18.702 1.00 0.00 O ATOM 70 CB PRO A 5 27.244 17.672 19.839 1.00 0.00 C ATOM 71 CG PRO A 5 28.521 18.378 20.283 1.00 0.00 C ATOM 72 CD PRO A 5 29.159 18.780 18.959 1.00 0.00 C ATOM 0 HA PRO A 5 26.338 17.760 17.853 1.00 0.00 H new ATOM 0 HB2 PRO A 5 26.474 17.720 20.609 1.00 0.00 H new ATOM 0 HB3 PRO A 5 27.423 16.617 19.633 1.00 0.00 H new ATOM 0 HG2 PRO A 5 28.308 19.244 20.909 1.00 0.00 H new ATOM 0 HG3 PRO A 5 29.168 17.718 20.861 1.00 0.00 H new ATOM 0 HD2 PRO A 5 29.757 19.684 19.073 1.00 0.00 H new ATOM 0 HD3 PRO A 5 29.827 17.999 18.595 1.00 0.00 H new ATOM 80 N CYS A 6 24.547 19.053 19.255 1.00 0.00 N ATOM 81 CA CYS A 6 23.407 19.916 19.615 1.00 0.00 C ATOM 82 C CYS A 6 23.014 19.776 21.107 1.00 0.00 C ATOM 83 O CYS A 6 21.903 20.138 21.507 1.00 0.00 O ATOM 84 CB CYS A 6 22.251 19.645 18.632 1.00 0.00 C ATOM 85 SG CYS A 6 21.492 21.214 18.111 1.00 0.00 S ATOM 0 H CYS A 6 24.342 18.060 19.362 1.00 0.00 H new ATOM 0 HA CYS A 6 23.691 20.964 19.515 1.00 0.00 H new ATOM 0 HB2 CYS A 6 22.623 19.105 17.761 1.00 0.00 H new ATOM 0 HB3 CYS A 6 21.502 19.009 19.105 1.00 0.00 H new ATOM 0 HG CYS A 6 20.521 20.972 17.281 1.00 0.00 H new ATOM 91 N SER A 7 23.951 19.269 21.913 1.00 0.00 N ATOM 92 CA SER A 7 23.867 19.029 23.354 1.00 0.00 C ATOM 93 C SER A 7 24.866 19.921 24.105 1.00 0.00 C ATOM 94 O SER A 7 25.901 20.321 23.563 1.00 0.00 O ATOM 95 CB SER A 7 24.171 17.546 23.596 1.00 0.00 C ATOM 96 OG SER A 7 24.374 17.244 24.956 1.00 0.00 O ATOM 0 H SER A 7 24.861 18.994 21.543 1.00 0.00 H new ATOM 0 HA SER A 7 22.872 19.273 23.725 1.00 0.00 H new ATOM 0 HB2 SER A 7 23.346 16.944 23.214 1.00 0.00 H new ATOM 0 HB3 SER A 7 25.059 17.265 23.030 1.00 0.00 H new ATOM 0 HG SER A 7 24.562 16.287 25.054 1.00 0.00 H new ATOM 102 N ILE A 8 24.559 20.229 25.366 1.00 0.00 N ATOM 103 CA ILE A 8 25.357 21.094 26.246 1.00 0.00 C ATOM 104 C ILE A 8 26.463 20.295 26.982 1.00 0.00 C ATOM 105 O ILE A 8 26.201 19.183 27.458 1.00 0.00 O ATOM 106 CB ILE A 8 24.398 21.809 27.234 1.00 0.00 C ATOM 107 CG1 ILE A 8 25.030 23.006 27.973 1.00 0.00 C ATOM 108 CG2 ILE A 8 23.806 20.849 28.271 1.00 0.00 C ATOM 109 CD1 ILE A 8 25.196 24.240 27.077 1.00 0.00 C ATOM 0 H ILE A 8 23.719 19.872 25.822 1.00 0.00 H new ATOM 0 HA ILE A 8 25.878 21.843 25.649 1.00 0.00 H new ATOM 0 HB ILE A 8 23.605 22.194 26.592 1.00 0.00 H new ATOM 0 HG12 ILE A 8 24.409 23.266 28.830 1.00 0.00 H new ATOM 0 HG13 ILE A 8 26.005 22.712 28.363 1.00 0.00 H new ATOM 0 HG21 ILE A 8 23.142 21.399 28.938 1.00 0.00 H new ATOM 0 HG22 ILE A 8 23.243 20.066 27.763 1.00 0.00 H new ATOM 0 HG23 ILE A 8 24.611 20.398 28.851 1.00 0.00 H new ATOM 0 HD11 ILE A 8 25.645 25.049 27.652 1.00 0.00 H new ATOM 0 HD12 ILE A 8 25.840 23.993 26.233 1.00 0.00 H new ATOM 0 HD13 ILE A 8 24.220 24.556 26.708 1.00 0.00 H new ATOM 121 N PRO A 9 27.705 20.808 27.095 1.00 0.00 N ATOM 122 CA PRO A 9 28.741 20.207 27.938 1.00 0.00 C ATOM 123 C PRO A 9 28.391 20.308 29.439 1.00 0.00 C ATOM 124 O PRO A 9 27.534 21.116 29.815 1.00 0.00 O ATOM 125 CB PRO A 9 30.026 20.978 27.603 1.00 0.00 C ATOM 126 CG PRO A 9 29.541 22.338 27.120 1.00 0.00 C ATOM 127 CD PRO A 9 28.203 22.023 26.465 1.00 0.00 C ATOM 0 HA PRO A 9 28.847 19.140 27.744 1.00 0.00 H new ATOM 0 HB2 PRO A 9 30.670 21.074 28.477 1.00 0.00 H new ATOM 0 HB3 PRO A 9 30.606 20.468 26.834 1.00 0.00 H new ATOM 0 HG2 PRO A 9 29.429 23.041 27.945 1.00 0.00 H new ATOM 0 HG3 PRO A 9 30.239 22.786 26.413 1.00 0.00 H new ATOM 0 HD2 PRO A 9 27.501 22.846 26.602 1.00 0.00 H new ATOM 0 HD3 PRO A 9 28.322 21.881 25.391 1.00 0.00 H new ATOM 135 N PRO A 10 29.078 19.557 30.323 1.00 0.00 N ATOM 136 CA PRO A 10 28.956 19.726 31.775 1.00 0.00 C ATOM 137 C PRO A 10 29.490 21.086 32.253 1.00 0.00 C ATOM 138 O PRO A 10 30.009 21.879 31.462 1.00 0.00 O ATOM 139 CB PRO A 10 29.750 18.560 32.374 1.00 0.00 C ATOM 140 CG PRO A 10 30.835 18.313 31.333 1.00 0.00 C ATOM 141 CD PRO A 10 30.094 18.555 30.019 1.00 0.00 C ATOM 0 HA PRO A 10 27.913 19.716 32.092 1.00 0.00 H new ATOM 0 HB2 PRO A 10 30.173 18.817 33.345 1.00 0.00 H new ATOM 0 HB3 PRO A 10 29.125 17.680 32.522 1.00 0.00 H new ATOM 0 HG2 PRO A 10 31.677 18.994 31.455 1.00 0.00 H new ATOM 0 HG3 PRO A 10 31.233 17.300 31.394 1.00 0.00 H new ATOM 0 HD2 PRO A 10 30.774 18.909 29.244 1.00 0.00 H new ATOM 0 HD3 PRO A 10 29.640 17.636 29.649 1.00 0.00 H new ATOM 149 N GLU A 11 29.392 21.344 33.560 1.00 0.00 N ATOM 150 CA GLU A 11 29.928 22.539 34.231 1.00 0.00 C ATOM 151 C GLU A 11 29.174 23.825 33.823 1.00 0.00 C ATOM 152 O GLU A 11 29.667 24.644 33.035 1.00 0.00 O ATOM 153 CB GLU A 11 31.457 22.661 34.061 1.00 0.00 C ATOM 154 CG GLU A 11 32.283 21.413 34.398 1.00 0.00 C ATOM 155 CD GLU A 11 33.768 21.643 34.081 1.00 0.00 C ATOM 156 OE1 GLU A 11 34.399 22.541 34.682 1.00 0.00 O ATOM 157 OE2 GLU A 11 34.340 20.933 33.220 1.00 0.00 O ATOM 0 H GLU A 11 28.922 20.708 34.204 1.00 0.00 H new ATOM 0 HA GLU A 11 29.750 22.412 35.299 1.00 0.00 H new ATOM 0 HB2 GLU A 11 31.665 22.939 33.028 1.00 0.00 H new ATOM 0 HB3 GLU A 11 31.806 23.481 34.688 1.00 0.00 H new ATOM 0 HG2 GLU A 11 32.165 21.167 35.453 1.00 0.00 H new ATOM 0 HG3 GLU A 11 31.912 20.561 33.829 1.00 0.00 H new ATOM 164 N PHE A 12 27.948 23.985 34.339 1.00 0.00 N ATOM 165 CA PHE A 12 27.044 25.117 34.076 1.00 0.00 C ATOM 166 C PHE A 12 26.248 25.550 35.324 1.00 0.00 C ATOM 167 O PHE A 12 25.653 24.722 36.023 1.00 0.00 O ATOM 168 CB PHE A 12 26.086 24.765 32.917 1.00 0.00 C ATOM 169 CG PHE A 12 25.342 23.441 33.053 1.00 0.00 C ATOM 170 CD1 PHE A 12 24.107 23.379 33.727 1.00 0.00 C ATOM 171 CD2 PHE A 12 25.891 22.266 32.506 1.00 0.00 C ATOM 172 CE1 PHE A 12 23.449 22.147 33.881 1.00 0.00 C ATOM 173 CE2 PHE A 12 25.225 21.037 32.647 1.00 0.00 C ATOM 174 CZ PHE A 12 24.013 20.973 33.352 1.00 0.00 C ATOM 0 H PHE A 12 27.540 23.302 34.978 1.00 0.00 H new ATOM 0 HA PHE A 12 27.665 25.968 33.794 1.00 0.00 H new ATOM 0 HB2 PHE A 12 25.352 25.565 32.821 1.00 0.00 H new ATOM 0 HB3 PHE A 12 26.659 24.745 31.990 1.00 0.00 H new ATOM 0 HD1 PHE A 12 23.665 24.280 34.126 1.00 0.00 H new ATOM 0 HD2 PHE A 12 26.830 22.309 31.975 1.00 0.00 H new ATOM 0 HE1 PHE A 12 22.507 22.102 34.407 1.00 0.00 H new ATOM 0 HE2 PHE A 12 25.645 20.142 32.213 1.00 0.00 H new ATOM 0 HZ PHE A 12 23.515 20.024 33.488 1.00 0.00 H new ATOM 184 N LEU A 13 26.191 26.862 35.588 1.00 0.00 N ATOM 185 CA LEU A 13 25.350 27.441 36.647 1.00 0.00 C ATOM 186 C LEU A 13 23.856 27.211 36.361 1.00 0.00 C ATOM 187 O LEU A 13 23.134 26.697 37.218 1.00 0.00 O ATOM 188 CB LEU A 13 25.660 28.948 36.809 1.00 0.00 C ATOM 189 CG LEU A 13 26.727 29.313 37.862 1.00 0.00 C ATOM 190 CD1 LEU A 13 26.255 29.008 39.284 1.00 0.00 C ATOM 191 CD2 LEU A 13 28.066 28.621 37.623 1.00 0.00 C ATOM 0 H LEU A 13 26.730 27.557 35.071 1.00 0.00 H new ATOM 0 HA LEU A 13 25.583 26.936 37.585 1.00 0.00 H new ATOM 0 HB2 LEU A 13 25.984 29.337 35.844 1.00 0.00 H new ATOM 0 HB3 LEU A 13 24.734 29.463 37.066 1.00 0.00 H new ATOM 0 HG LEU A 13 26.875 30.387 37.752 1.00 0.00 H new ATOM 0 HD11 LEU A 13 27.037 29.280 39.993 1.00 0.00 H new ATOM 0 HD12 LEU A 13 25.354 29.582 39.499 1.00 0.00 H new ATOM 0 HD13 LEU A 13 26.037 27.944 39.375 1.00 0.00 H new ATOM 0 HD21 LEU A 13 28.773 28.919 38.397 1.00 0.00 H new ATOM 0 HD22 LEU A 13 27.928 27.540 37.655 1.00 0.00 H new ATOM 0 HD23 LEU A 13 28.455 28.909 36.646 1.00 0.00 H new ATOM 203 N PHE A 14 23.413 27.531 35.143 1.00 0.00 N ATOM 204 CA PHE A 14 22.014 27.504 34.701 1.00 0.00 C ATOM 205 C PHE A 14 21.826 26.548 33.511 1.00 0.00 C ATOM 206 O PHE A 14 22.709 26.416 32.657 1.00 0.00 O ATOM 207 CB PHE A 14 21.557 28.937 34.377 1.00 0.00 C ATOM 208 CG PHE A 14 22.452 29.719 33.427 1.00 0.00 C ATOM 209 CD1 PHE A 14 22.305 29.586 32.033 1.00 0.00 C ATOM 210 CD2 PHE A 14 23.446 30.577 33.941 1.00 0.00 C ATOM 211 CE1 PHE A 14 23.139 30.307 31.160 1.00 0.00 C ATOM 212 CE2 PHE A 14 24.280 31.299 33.069 1.00 0.00 C ATOM 213 CZ PHE A 14 24.135 31.156 31.678 1.00 0.00 C ATOM 0 H PHE A 14 24.048 27.830 34.403 1.00 0.00 H new ATOM 0 HA PHE A 14 21.386 27.118 35.504 1.00 0.00 H new ATOM 0 HB2 PHE A 14 20.556 28.891 33.948 1.00 0.00 H new ATOM 0 HB3 PHE A 14 21.478 29.493 35.311 1.00 0.00 H new ATOM 0 HD1 PHE A 14 21.548 28.927 31.633 1.00 0.00 H new ATOM 0 HD2 PHE A 14 23.567 30.680 35.009 1.00 0.00 H new ATOM 0 HE1 PHE A 14 23.015 30.209 30.092 1.00 0.00 H new ATOM 0 HE2 PHE A 14 25.032 31.964 33.468 1.00 0.00 H new ATOM 0 HZ PHE A 14 24.787 31.697 31.008 1.00 0.00 H new ATOM 223 N GLY A 15 20.686 25.856 33.479 1.00 0.00 N ATOM 224 CA GLY A 15 20.397 24.797 32.509 1.00 0.00 C ATOM 225 C GLY A 15 19.478 23.709 33.070 1.00 0.00 C ATOM 226 O GLY A 15 19.954 22.758 33.695 1.00 0.00 O ATOM 0 H GLY A 15 19.924 26.018 34.138 1.00 0.00 H new ATOM 0 HA2 GLY A 15 19.934 25.237 31.626 1.00 0.00 H new ATOM 0 HA3 GLY A 15 21.333 24.343 32.185 1.00 0.00 H new ATOM 230 N LYS A 16 18.162 23.828 32.854 1.00 0.00 N ATOM 231 CA LYS A 16 17.168 22.798 33.228 1.00 0.00 C ATOM 232 C LYS A 16 17.437 21.431 32.560 1.00 0.00 C ATOM 233 O LYS A 16 17.979 21.405 31.447 1.00 0.00 O ATOM 234 CB LYS A 16 15.757 23.294 32.874 1.00 0.00 C ATOM 235 CG LYS A 16 15.181 24.207 33.961 1.00 0.00 C ATOM 236 CD LYS A 16 13.874 24.851 33.472 1.00 0.00 C ATOM 237 CE LYS A 16 13.196 25.730 34.528 1.00 0.00 C ATOM 238 NZ LYS A 16 14.093 26.797 35.029 1.00 0.00 N ATOM 0 H LYS A 16 17.747 24.648 32.411 1.00 0.00 H new ATOM 0 HA LYS A 16 17.253 22.640 34.303 1.00 0.00 H new ATOM 0 HB2 LYS A 16 15.789 23.833 31.927 1.00 0.00 H new ATOM 0 HB3 LYS A 16 15.097 22.438 32.732 1.00 0.00 H new ATOM 0 HG2 LYS A 16 14.995 23.632 34.868 1.00 0.00 H new ATOM 0 HG3 LYS A 16 15.904 24.982 34.217 1.00 0.00 H new ATOM 0 HD2 LYS A 16 14.083 25.454 32.588 1.00 0.00 H new ATOM 0 HD3 LYS A 16 13.183 24.066 33.166 1.00 0.00 H new ATOM 0 HE2 LYS A 16 12.300 26.182 34.101 1.00 0.00 H new ATOM 0 HE3 LYS A 16 12.873 25.108 35.363 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 13.567 27.417 35.677 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 14.894 26.368 35.535 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 14.449 27.356 34.228 1.00 0.00 H new ATOM 252 N PRO A 17 17.034 20.305 33.192 1.00 0.00 N ATOM 253 CA PRO A 17 17.335 18.933 32.753 1.00 0.00 C ATOM 254 C PRO A 17 16.601 18.502 31.464 1.00 0.00 C ATOM 255 O PRO A 17 15.639 17.733 31.500 1.00 0.00 O ATOM 256 CB PRO A 17 17.013 18.045 33.964 1.00 0.00 C ATOM 257 CG PRO A 17 15.895 18.806 34.669 1.00 0.00 C ATOM 258 CD PRO A 17 16.323 20.258 34.468 1.00 0.00 C ATOM 0 HA PRO A 17 18.380 18.845 32.456 1.00 0.00 H new ATOM 0 HB2 PRO A 17 16.692 17.049 33.659 1.00 0.00 H new ATOM 0 HB3 PRO A 17 17.881 17.915 34.610 1.00 0.00 H new ATOM 0 HG2 PRO A 17 14.920 18.603 34.225 1.00 0.00 H new ATOM 0 HG3 PRO A 17 15.826 18.544 35.725 1.00 0.00 H new ATOM 0 HD2 PRO A 17 15.457 20.920 34.455 1.00 0.00 H new ATOM 0 HD3 PRO A 17 16.966 20.590 35.283 1.00 0.00 H new ATOM 266 N PHE A 18 17.084 18.985 30.316 1.00 0.00 N ATOM 267 CA PHE A 18 16.520 18.764 28.971 1.00 0.00 C ATOM 268 C PHE A 18 17.513 18.099 27.988 1.00 0.00 C ATOM 269 O PHE A 18 17.351 18.197 26.768 1.00 0.00 O ATOM 270 CB PHE A 18 15.998 20.112 28.438 1.00 0.00 C ATOM 271 CG PHE A 18 14.680 20.560 29.036 1.00 0.00 C ATOM 272 CD1 PHE A 18 13.490 19.922 28.643 1.00 0.00 C ATOM 273 CD2 PHE A 18 14.623 21.647 29.925 1.00 0.00 C ATOM 274 CE1 PHE A 18 12.251 20.350 29.151 1.00 0.00 C ATOM 275 CE2 PHE A 18 13.381 22.082 30.426 1.00 0.00 C ATOM 276 CZ PHE A 18 12.197 21.429 30.047 1.00 0.00 C ATOM 0 H PHE A 18 17.919 19.570 30.292 1.00 0.00 H new ATOM 0 HA PHE A 18 15.699 18.051 29.054 1.00 0.00 H new ATOM 0 HB2 PHE A 18 16.748 20.879 28.631 1.00 0.00 H new ATOM 0 HB3 PHE A 18 15.885 20.041 27.356 1.00 0.00 H new ATOM 0 HD1 PHE A 18 13.528 19.098 27.946 1.00 0.00 H new ATOM 0 HD2 PHE A 18 15.532 22.149 30.224 1.00 0.00 H new ATOM 0 HE1 PHE A 18 11.342 19.849 28.852 1.00 0.00 H new ATOM 0 HE2 PHE A 18 13.339 22.921 31.104 1.00 0.00 H new ATOM 0 HZ PHE A 18 11.247 21.756 30.444 1.00 0.00 H new ATOM 286 N VAL A 19 18.563 17.462 28.527 1.00 0.00 N ATOM 287 CA VAL A 19 19.722 16.893 27.797 1.00 0.00 C ATOM 288 C VAL A 19 20.242 15.569 28.408 1.00 0.00 C ATOM 289 O VAL A 19 21.401 15.192 28.214 1.00 0.00 O ATOM 290 CB VAL A 19 20.867 17.933 27.690 1.00 0.00 C ATOM 291 CG1 VAL A 19 20.523 19.093 26.745 1.00 0.00 C ATOM 292 CG2 VAL A 19 21.260 18.497 29.066 1.00 0.00 C ATOM 0 H VAL A 19 18.637 17.319 29.534 1.00 0.00 H new ATOM 0 HA VAL A 19 19.364 16.649 26.797 1.00 0.00 H new ATOM 0 HB VAL A 19 21.716 17.391 27.272 1.00 0.00 H new ATOM 0 HG11 VAL A 19 21.359 19.792 26.707 1.00 0.00 H new ATOM 0 HG12 VAL A 19 20.330 18.703 25.745 1.00 0.00 H new ATOM 0 HG13 VAL A 19 19.635 19.609 27.111 1.00 0.00 H new ATOM 0 HG21 VAL A 19 22.065 19.222 28.946 1.00 0.00 H new ATOM 0 HG22 VAL A 19 20.397 18.985 29.519 1.00 0.00 H new ATOM 0 HG23 VAL A 19 21.597 17.684 29.710 1.00 0.00 H new ATOM 302 N PHE A 20 19.417 14.850 29.182 1.00 0.00 N ATOM 303 CA PHE A 20 19.776 13.591 29.869 1.00 0.00 C ATOM 304 C PHE A 20 18.825 12.465 29.464 1.00 0.00 C ATOM 305 O PHE A 20 19.174 11.720 28.521 1.00 0.00 O ATOM 306 CB PHE A 20 19.834 13.792 31.394 1.00 0.00 C ATOM 307 CG PHE A 20 20.942 14.701 31.883 1.00 0.00 C ATOM 308 CD1 PHE A 20 20.757 16.094 31.867 1.00 0.00 C ATOM 309 CD2 PHE A 20 22.148 14.167 32.375 1.00 0.00 C ATOM 310 CE1 PHE A 20 21.762 16.950 32.353 1.00 0.00 C ATOM 311 CE2 PHE A 20 23.150 15.022 32.873 1.00 0.00 C ATOM 312 CZ PHE A 20 22.958 16.414 32.859 1.00 0.00 C ATOM 313 OXT PHE A 20 17.710 12.361 30.023 1.00 0.00 O ATOM 0 H PHE A 20 18.452 15.132 29.355 1.00 0.00 H new ATOM 0 HA PHE A 20 20.776 13.294 29.553 1.00 0.00 H new ATOM 0 HB2 PHE A 20 18.879 14.198 31.727 1.00 0.00 H new ATOM 0 HB3 PHE A 20 19.949 12.818 31.869 1.00 0.00 H new ATOM 0 HD1 PHE A 20 19.838 16.510 31.480 1.00 0.00 H new ATOM 0 HD2 PHE A 20 22.305 13.099 32.371 1.00 0.00 H new ATOM 0 HE1 PHE A 20 21.614 18.020 32.337 1.00 0.00 H new ATOM 0 HE2 PHE A 20 24.067 14.608 33.266 1.00 0.00 H new ATOM 0 HZ PHE A 20 23.728 17.070 33.236 1.00 0.00 H new TER 323 PHE A 20