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+ -127:sc= -0.079 (180deg=-1.16) USER MOD Single : A 6 CYS SG : rot 180:sc= 0 USER MOD Single : A 7 SER OG : rot 80:sc= 0.375 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 30.286 26.227 7.736 1.00 0.00 N ATOM 2 CA LEU A 1 29.469 26.093 8.948 1.00 0.00 C ATOM 3 C LEU A 1 29.725 24.720 9.552 1.00 0.00 C ATOM 4 O LEU A 1 29.370 23.702 8.963 1.00 0.00 O ATOM 5 CB LEU A 1 27.958 26.293 8.677 1.00 0.00 C ATOM 6 CG LEU A 1 27.456 27.748 8.668 1.00 0.00 C ATOM 7 CD1 LEU A 1 27.594 28.397 10.047 1.00 0.00 C ATOM 8 CD2 LEU A 1 28.164 28.628 7.638 1.00 0.00 C ATOM 0 H1 LEU A 1 30.850 27.099 7.792 1.00 0.00 H new ATOM 0 H2 LEU A 1 30.922 25.408 7.654 1.00 0.00 H new ATOM 0 H3 LEU A 1 29.666 26.269 6.902 1.00 0.00 H new ATOM 0 HA LEU A 1 29.759 26.880 9.645 1.00 0.00 H new ATOM 0 HB2 LEU A 1 27.720 25.843 7.713 1.00 0.00 H new ATOM 0 HB3 LEU A 1 27.398 25.742 9.433 1.00 0.00 H new ATOM 0 HG LEU A 1 26.404 27.683 8.389 1.00 0.00 H new ATOM 0 HD11 LEU A 1 27.230 29.424 10.004 1.00 0.00 H new ATOM 0 HD12 LEU A 1 27.008 27.835 10.774 1.00 0.00 H new ATOM 0 HD13 LEU A 1 28.642 28.396 10.347 1.00 0.00 H new ATOM 0 HD21 LEU A 1 27.761 29.640 7.686 1.00 0.00 H new ATOM 0 HD22 LEU A 1 29.232 28.652 7.853 1.00 0.00 H new ATOM 0 HD23 LEU A 1 28.004 28.221 6.640 1.00 0.00 H new ATOM 22 N GLU A 2 30.358 24.688 10.722 1.00 0.00 N ATOM 23 CA GLU A 2 30.664 23.453 11.452 1.00 0.00 C ATOM 24 C GLU A 2 29.570 23.141 12.483 1.00 0.00 C ATOM 25 O GLU A 2 28.959 24.061 13.042 1.00 0.00 O ATOM 26 CB GLU A 2 32.022 23.567 12.173 1.00 0.00 C ATOM 27 CG GLU A 2 33.197 23.923 11.244 1.00 0.00 C ATOM 28 CD GLU A 2 33.375 25.436 11.032 1.00 0.00 C ATOM 29 OE1 GLU A 2 33.392 26.196 12.040 1.00 0.00 O ATOM 30 OE2 GLU A 2 33.523 25.865 9.859 1.00 0.00 O ATOM 0 H GLU A 2 30.679 25.530 11.200 1.00 0.00 H new ATOM 0 HA GLU A 2 30.710 22.644 10.723 1.00 0.00 H new ATOM 0 HB2 GLU A 2 31.945 24.326 12.952 1.00 0.00 H new ATOM 0 HB3 GLU A 2 32.239 22.621 12.669 1.00 0.00 H new ATOM 0 HG2 GLU A 2 34.117 23.512 11.661 1.00 0.00 H new ATOM 0 HG3 GLU A 2 33.043 23.444 10.277 1.00 0.00 H new ATOM 37 N ALA A 3 29.363 21.857 12.778 1.00 0.00 N ATOM 38 CA ALA A 3 28.395 21.370 13.755 1.00 0.00 C ATOM 39 C ALA A 3 28.990 20.214 14.574 1.00 0.00 C ATOM 40 O ALA A 3 29.468 19.218 14.027 1.00 0.00 O ATOM 41 CB ALA A 3 27.113 20.954 13.022 1.00 0.00 C ATOM 0 H ALA A 3 29.883 21.104 12.327 1.00 0.00 H new ATOM 0 HA ALA A 3 28.148 22.163 14.461 1.00 0.00 H new ATOM 0 HB1 ALA A 3 26.383 20.588 13.744 1.00 0.00 H new ATOM 0 HB2 ALA A 3 26.701 21.813 12.493 1.00 0.00 H new ATOM 0 HB3 ALA A 3 27.343 20.164 12.307 1.00 0.00 H new ATOM 47 N ILE A 4 28.950 20.349 15.899 1.00 0.00 N ATOM 48 CA ILE A 4 29.550 19.412 16.850 1.00 0.00 C ATOM 49 C ILE A 4 28.413 18.649 17.554 1.00 0.00 C ATOM 50 O ILE A 4 27.488 19.283 18.070 1.00 0.00 O ATOM 51 CB ILE A 4 30.451 20.166 17.865 1.00 0.00 C ATOM 52 CG1 ILE A 4 31.491 21.132 17.234 1.00 0.00 C ATOM 53 CG2 ILE A 4 31.268 19.150 18.682 1.00 0.00 C ATOM 54 CD1 ILE A 4 30.977 22.539 16.889 1.00 0.00 C ATOM 0 H ILE A 4 28.486 21.135 16.354 1.00 0.00 H new ATOM 0 HA ILE A 4 30.191 18.701 16.329 1.00 0.00 H new ATOM 0 HB ILE A 4 29.753 20.755 18.460 1.00 0.00 H new ATOM 0 HG12 ILE A 4 32.330 21.231 17.922 1.00 0.00 H new ATOM 0 HG13 ILE A 4 31.878 20.674 16.324 1.00 0.00 H new ATOM 0 HG21 ILE A 4 31.900 19.680 19.394 1.00 0.00 H new ATOM 0 HG22 ILE A 4 30.591 18.488 19.221 1.00 0.00 H new ATOM 0 HG23 ILE A 4 31.893 18.561 18.010 1.00 0.00 H new ATOM 0 HD11 ILE A 4 31.787 23.126 16.455 1.00 0.00 H new ATOM 0 HD12 ILE A 4 30.160 22.462 16.172 1.00 0.00 H new ATOM 0 HD13 ILE A 4 30.619 23.028 17.795 1.00 0.00 H new ATOM 66 N PRO A 5 28.440 17.302 17.632 1.00 0.00 N ATOM 67 CA PRO A 5 27.415 16.537 18.358 1.00 0.00 C ATOM 68 C PRO A 5 27.461 16.751 19.882 1.00 0.00 C ATOM 69 O PRO A 5 26.527 16.395 20.599 1.00 0.00 O ATOM 70 CB PRO A 5 27.652 15.071 17.978 1.00 0.00 C ATOM 71 CG PRO A 5 29.139 15.025 17.636 1.00 0.00 C ATOM 72 CD PRO A 5 29.403 16.399 17.020 1.00 0.00 C ATOM 0 HA PRO A 5 26.417 16.873 18.077 1.00 0.00 H new ATOM 0 HB2 PRO A 5 27.409 14.399 18.801 1.00 0.00 H new ATOM 0 HB3 PRO A 5 27.036 14.772 17.130 1.00 0.00 H new ATOM 0 HG2 PRO A 5 29.750 14.858 18.523 1.00 0.00 H new ATOM 0 HG3 PRO A 5 29.366 14.221 16.936 1.00 0.00 H new ATOM 0 HD2 PRO A 5 30.424 16.725 17.217 1.00 0.00 H new ATOM 0 HD3 PRO A 5 29.280 16.372 15.937 1.00 0.00 H new ATOM 80 N CYS A 6 28.542 17.347 20.395 1.00 0.00 N ATOM 81 CA CYS A 6 28.779 17.611 21.818 1.00 0.00 C ATOM 82 C CYS A 6 28.362 19.027 22.283 1.00 0.00 C ATOM 83 O CYS A 6 28.592 19.368 23.447 1.00 0.00 O ATOM 84 CB CYS A 6 30.269 17.350 22.109 1.00 0.00 C ATOM 85 SG CYS A 6 30.438 16.535 23.724 1.00 0.00 S ATOM 0 H CYS A 6 29.308 17.672 19.805 1.00 0.00 H new ATOM 0 HA CYS A 6 28.141 16.938 22.390 1.00 0.00 H new ATOM 0 HB2 CYS A 6 30.699 16.724 21.327 1.00 0.00 H new ATOM 0 HB3 CYS A 6 30.821 18.290 22.104 1.00 0.00 H new ATOM 0 HG CYS A 6 31.695 16.313 23.969 1.00 0.00 H new ATOM 91 N SER A 7 27.749 19.844 21.410 1.00 0.00 N ATOM 92 CA SER A 7 27.265 21.199 21.740 1.00 0.00 C ATOM 93 C SER A 7 26.473 21.249 23.050 1.00 0.00 C ATOM 94 O SER A 7 25.679 20.347 23.325 1.00 0.00 O ATOM 95 CB SER A 7 26.372 21.734 20.616 1.00 0.00 C ATOM 96 OG SER A 7 27.135 21.971 19.450 1.00 0.00 O ATOM 0 H SER A 7 27.572 19.580 20.441 1.00 0.00 H new ATOM 0 HA SER A 7 28.155 21.817 21.858 1.00 0.00 H new ATOM 0 HB2 SER A 7 25.580 21.017 20.400 1.00 0.00 H new ATOM 0 HB3 SER A 7 25.888 22.657 20.936 1.00 0.00 H new ATOM 0 HG SER A 7 27.288 21.124 18.982 1.00 0.00 H new ATOM 102 N ILE A 8 26.660 22.319 23.833 1.00 0.00 N ATOM 103 CA ILE A 8 26.151 22.455 25.211 1.00 0.00 C ATOM 104 C ILE A 8 26.783 21.374 26.127 1.00 0.00 C ATOM 105 O ILE A 8 26.173 20.322 26.372 1.00 0.00 O ATOM 106 CB ILE A 8 24.598 22.546 25.273 1.00 0.00 C ATOM 107 CG1 ILE A 8 24.061 23.613 24.281 1.00 0.00 C ATOM 108 CG2 ILE A 8 24.138 22.880 26.706 1.00 0.00 C ATOM 109 CD1 ILE A 8 22.534 23.765 24.252 1.00 0.00 C ATOM 0 H ILE A 8 27.183 23.137 23.521 1.00 0.00 H new ATOM 0 HA ILE A 8 26.474 23.416 25.611 1.00 0.00 H new ATOM 0 HB ILE A 8 24.193 21.576 24.985 1.00 0.00 H new ATOM 0 HG12 ILE A 8 24.502 24.577 24.535 1.00 0.00 H new ATOM 0 HG13 ILE A 8 24.404 23.360 23.278 1.00 0.00 H new ATOM 0 HG21 ILE A 8 23.050 22.940 26.734 1.00 0.00 H new ATOM 0 HG22 ILE A 8 24.476 22.100 27.388 1.00 0.00 H new ATOM 0 HG23 ILE A 8 24.562 23.837 27.011 1.00 0.00 H new ATOM 0 HD11 ILE A 8 22.258 24.533 23.529 1.00 0.00 H new ATOM 0 HD12 ILE A 8 22.079 22.817 23.965 1.00 0.00 H new ATOM 0 HD13 ILE A 8 22.178 24.053 25.241 1.00 0.00 H new ATOM 121 N PRO A 9 28.036 21.576 26.595 1.00 0.00 N ATOM 122 CA PRO A 9 28.706 20.695 27.564 1.00 0.00 C ATOM 123 C PRO A 9 28.049 20.752 28.961 1.00 0.00 C ATOM 124 O PRO A 9 27.309 21.697 29.249 1.00 0.00 O ATOM 125 CB PRO A 9 30.164 21.170 27.605 1.00 0.00 C ATOM 126 CG PRO A 9 30.047 22.651 27.276 1.00 0.00 C ATOM 127 CD PRO A 9 28.918 22.689 26.254 1.00 0.00 C ATOM 0 HA PRO A 9 28.629 19.650 27.263 1.00 0.00 H new ATOM 0 HB2 PRO A 9 30.615 21.008 28.584 1.00 0.00 H new ATOM 0 HB3 PRO A 9 30.782 20.642 26.878 1.00 0.00 H new ATOM 0 HG2 PRO A 9 29.811 23.243 28.160 1.00 0.00 H new ATOM 0 HG3 PRO A 9 30.976 23.048 26.866 1.00 0.00 H new ATOM 0 HD2 PRO A 9 28.384 23.638 26.296 1.00 0.00 H new ATOM 0 HD3 PRO A 9 29.304 22.585 25.240 1.00 0.00 H new ATOM 135 N PRO A 10 28.297 19.769 29.848 1.00 0.00 N ATOM 136 CA PRO A 10 27.733 19.737 31.201 1.00 0.00 C ATOM 137 C PRO A 10 28.272 20.852 32.114 1.00 0.00 C ATOM 138 O PRO A 10 29.395 21.333 31.940 1.00 0.00 O ATOM 139 CB PRO A 10 28.071 18.345 31.747 1.00 0.00 C ATOM 140 CG PRO A 10 29.341 17.961 30.991 1.00 0.00 C ATOM 141 CD PRO A 10 29.124 18.592 29.619 1.00 0.00 C ATOM 0 HA PRO A 10 26.659 19.919 31.171 1.00 0.00 H new ATOM 0 HB2 PRO A 10 28.237 18.366 32.824 1.00 0.00 H new ATOM 0 HB3 PRO A 10 27.265 17.635 31.562 1.00 0.00 H new ATOM 0 HG2 PRO A 10 30.235 18.351 31.478 1.00 0.00 H new ATOM 0 HG3 PRO A 10 29.460 16.880 30.924 1.00 0.00 H new ATOM 0 HD2 PRO A 10 30.074 18.865 29.160 1.00 0.00 H new ATOM 0 HD3 PRO A 10 28.632 17.894 28.942 1.00 0.00 H new ATOM 149 N GLU A 11 27.473 21.203 33.127 1.00 0.00 N ATOM 150 CA GLU A 11 27.652 22.328 34.064 1.00 0.00 C ATOM 151 C GLU A 11 27.660 23.700 33.361 1.00 0.00 C ATOM 152 O GLU A 11 28.585 24.037 32.620 1.00 0.00 O ATOM 153 CB GLU A 11 28.890 22.149 34.962 1.00 0.00 C ATOM 154 CG GLU A 11 28.948 20.786 35.669 1.00 0.00 C ATOM 155 CD GLU A 11 30.149 20.667 36.611 1.00 0.00 C ATOM 156 OE1 GLU A 11 30.797 21.691 36.949 1.00 0.00 O ATOM 157 OE2 GLU A 11 30.459 19.514 37.011 1.00 0.00 O ATOM 0 H GLU A 11 26.625 20.675 33.332 1.00 0.00 H new ATOM 0 HA GLU A 11 26.775 22.314 34.712 1.00 0.00 H new ATOM 0 HB2 GLU A 11 29.788 22.273 34.357 1.00 0.00 H new ATOM 0 HB3 GLU A 11 28.900 22.939 35.713 1.00 0.00 H new ATOM 0 HG2 GLU A 11 28.029 20.634 36.235 1.00 0.00 H new ATOM 0 HG3 GLU A 11 28.996 19.994 34.922 1.00 0.00 H new ATOM 164 N PHE A 12 26.610 24.497 33.582 1.00 0.00 N ATOM 165 CA PHE A 12 26.363 25.777 32.903 1.00 0.00 C ATOM 166 C PHE A 12 25.280 26.591 33.632 1.00 0.00 C ATOM 167 O PHE A 12 24.618 26.082 34.541 1.00 0.00 O ATOM 168 CB PHE A 12 25.979 25.520 31.429 1.00 0.00 C ATOM 169 CG PHE A 12 24.871 24.505 31.189 1.00 0.00 C ATOM 170 CD1 PHE A 12 25.168 23.129 31.161 1.00 0.00 C ATOM 171 CD2 PHE A 12 23.556 24.931 30.933 1.00 0.00 C ATOM 172 CE1 PHE A 12 24.158 22.182 30.931 1.00 0.00 C ATOM 173 CE2 PHE A 12 22.549 23.984 30.675 1.00 0.00 C ATOM 174 CZ PHE A 12 22.843 22.611 30.690 1.00 0.00 C ATOM 0 H PHE A 12 25.884 24.263 34.260 1.00 0.00 H new ATOM 0 HA PHE A 12 27.278 26.369 32.924 1.00 0.00 H new ATOM 0 HB2 PHE A 12 25.677 26.468 30.984 1.00 0.00 H new ATOM 0 HB3 PHE A 12 26.870 25.187 30.896 1.00 0.00 H new ATOM 0 HD1 PHE A 12 26.184 22.799 31.318 1.00 0.00 H new ATOM 0 HD2 PHE A 12 23.319 25.985 30.934 1.00 0.00 H new ATOM 0 HE1 PHE A 12 24.391 21.128 30.939 1.00 0.00 H new ATOM 0 HE2 PHE A 12 21.543 24.315 30.464 1.00 0.00 H new ATOM 0 HZ PHE A 12 22.060 21.887 30.517 1.00 0.00 H new ATOM 184 N LEU A 13 25.074 27.849 33.219 1.00 0.00 N ATOM 185 CA LEU A 13 24.256 28.850 33.920 1.00 0.00 C ATOM 186 C LEU A 13 22.856 28.348 34.317 1.00 0.00 C ATOM 187 O LEU A 13 22.432 28.541 35.458 1.00 0.00 O ATOM 188 CB LEU A 13 24.108 30.133 33.077 1.00 0.00 C ATOM 189 CG LEU A 13 25.406 30.895 32.733 1.00 0.00 C ATOM 190 CD1 LEU A 13 26.100 30.348 31.480 1.00 0.00 C ATOM 191 CD2 LEU A 13 25.063 32.356 32.450 1.00 0.00 C ATOM 0 H LEU A 13 25.486 28.211 32.359 1.00 0.00 H new ATOM 0 HA LEU A 13 24.797 29.061 34.842 1.00 0.00 H new ATOM 0 HB2 LEU A 13 23.611 29.870 32.143 1.00 0.00 H new ATOM 0 HB3 LEU A 13 23.445 30.815 33.610 1.00 0.00 H new ATOM 0 HG LEU A 13 26.076 30.779 33.585 1.00 0.00 H new ATOM 0 HD11 LEU A 13 27.006 30.922 31.286 1.00 0.00 H new ATOM 0 HD12 LEU A 13 26.360 29.301 31.636 1.00 0.00 H new ATOM 0 HD13 LEU A 13 25.428 30.432 30.626 1.00 0.00 H new ATOM 0 HD21 LEU A 13 25.974 32.903 32.206 1.00 0.00 H new ATOM 0 HD22 LEU A 13 24.371 32.411 31.610 1.00 0.00 H new ATOM 0 HD23 LEU A 13 24.600 32.798 33.332 1.00 0.00 H new ATOM 203 N PHE A 14 22.148 27.683 33.398 1.00 0.00 N ATOM 204 CA PHE A 14 20.826 27.105 33.660 1.00 0.00 C ATOM 205 C PHE A 14 20.885 25.974 34.699 1.00 0.00 C ATOM 206 O PHE A 14 20.250 26.063 35.748 1.00 0.00 O ATOM 207 CB PHE A 14 20.209 26.587 32.350 1.00 0.00 C ATOM 208 CG PHE A 14 19.896 27.649 31.313 1.00 0.00 C ATOM 209 CD1 PHE A 14 18.670 28.334 31.369 1.00 0.00 C ATOM 210 CD2 PHE A 14 20.801 27.941 30.272 1.00 0.00 C ATOM 211 CE1 PHE A 14 18.356 29.309 30.408 1.00 0.00 C ATOM 212 CE2 PHE A 14 20.480 28.908 29.302 1.00 0.00 C ATOM 213 CZ PHE A 14 19.259 29.598 29.372 1.00 0.00 C ATOM 0 H PHE A 14 22.478 27.530 32.445 1.00 0.00 H new ATOM 0 HA PHE A 14 20.199 27.895 34.073 1.00 0.00 H new ATOM 0 HB2 PHE A 14 20.893 25.862 31.908 1.00 0.00 H new ATOM 0 HB3 PHE A 14 19.289 26.053 32.588 1.00 0.00 H new ATOM 0 HD1 PHE A 14 17.965 28.109 32.156 1.00 0.00 H new ATOM 0 HD2 PHE A 14 21.745 27.420 30.219 1.00 0.00 H new ATOM 0 HE1 PHE A 14 17.416 29.838 30.466 1.00 0.00 H new ATOM 0 HE2 PHE A 14 21.174 29.120 28.502 1.00 0.00 H new ATOM 0 HZ PHE A 14 19.016 30.347 28.633 1.00 0.00 H new ATOM 223 N GLY A 15 21.652 24.908 34.438 1.00 0.00 N ATOM 224 CA GLY A 15 21.720 23.737 35.320 1.00 0.00 C ATOM 225 C GLY A 15 20.390 22.983 35.487 1.00 0.00 C ATOM 226 O GLY A 15 20.089 22.523 36.592 1.00 0.00 O ATOM 0 H GLY A 15 22.243 24.833 33.610 1.00 0.00 H new ATOM 0 HA2 GLY A 15 22.467 23.047 34.929 1.00 0.00 H new ATOM 0 HA3 GLY A 15 22.066 24.058 36.302 1.00 0.00 H new ATOM 230 N LYS A 16 19.580 22.860 34.421 1.00 0.00 N ATOM 231 CA LYS A 16 18.319 22.080 34.376 1.00 0.00 C ATOM 232 C LYS A 16 18.475 20.853 33.445 1.00 0.00 C ATOM 233 O LYS A 16 18.039 20.895 32.289 1.00 0.00 O ATOM 234 CB LYS A 16 17.117 22.966 33.959 1.00 0.00 C ATOM 235 CG LYS A 16 16.492 23.862 35.043 1.00 0.00 C ATOM 236 CD LYS A 16 17.423 24.966 35.557 1.00 0.00 C ATOM 237 CE LYS A 16 16.697 26.010 36.411 1.00 0.00 C ATOM 238 NZ LYS A 16 16.048 27.064 35.589 1.00 0.00 N ATOM 0 H LYS A 16 19.788 23.315 33.532 1.00 0.00 H new ATOM 0 HA LYS A 16 18.109 21.715 35.381 1.00 0.00 H new ATOM 0 HB2 LYS A 16 17.438 23.605 33.137 1.00 0.00 H new ATOM 0 HB3 LYS A 16 16.336 22.313 33.569 1.00 0.00 H new ATOM 0 HG2 LYS A 16 15.588 24.321 34.643 1.00 0.00 H new ATOM 0 HG3 LYS A 16 16.187 23.238 35.883 1.00 0.00 H new ATOM 0 HD2 LYS A 16 18.222 24.515 36.145 1.00 0.00 H new ATOM 0 HD3 LYS A 16 17.893 25.462 34.708 1.00 0.00 H new ATOM 0 HE2 LYS A 16 15.943 25.514 37.022 1.00 0.00 H new ATOM 0 HE3 LYS A 16 17.408 26.473 37.095 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 15.571 27.746 36.213 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 16.769 27.557 35.024 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 15.350 26.628 34.954 1.00 0.00 H new ATOM 252 N PRO A 17 19.170 19.781 33.874 1.00 0.00 N ATOM 253 CA PRO A 17 19.366 18.564 33.085 1.00 0.00 C ATOM 254 C PRO A 17 18.100 17.679 33.078 1.00 0.00 C ATOM 255 O PRO A 17 18.024 16.669 33.780 1.00 0.00 O ATOM 256 CB PRO A 17 20.604 17.903 33.704 1.00 0.00 C ATOM 257 CG PRO A 17 20.465 18.248 35.186 1.00 0.00 C ATOM 258 CD PRO A 17 19.881 19.660 35.144 1.00 0.00 C ATOM 0 HA PRO A 17 19.531 18.759 32.025 1.00 0.00 H new ATOM 0 HB2 PRO A 17 20.613 16.826 33.538 1.00 0.00 H new ATOM 0 HB3 PRO A 17 21.528 18.298 33.281 1.00 0.00 H new ATOM 0 HG2 PRO A 17 19.806 17.552 35.705 1.00 0.00 H new ATOM 0 HG3 PRO A 17 21.425 18.221 35.701 1.00 0.00 H new ATOM 0 HD2 PRO A 17 19.205 19.825 35.983 1.00 0.00 H new ATOM 0 HD3 PRO A 17 20.670 20.408 35.219 1.00 0.00 H new ATOM 266 N PHE A 18 17.097 18.096 32.294 1.00 0.00 N ATOM 267 CA PHE A 18 15.770 17.455 32.186 1.00 0.00 C ATOM 268 C PHE A 18 15.298 17.258 30.724 1.00 0.00 C ATOM 269 O PHE A 18 14.133 16.962 30.461 1.00 0.00 O ATOM 270 CB PHE A 18 14.768 18.266 33.031 1.00 0.00 C ATOM 271 CG PHE A 18 13.579 17.472 33.545 1.00 0.00 C ATOM 272 CD1 PHE A 18 13.756 16.561 34.603 1.00 0.00 C ATOM 273 CD2 PHE A 18 12.293 17.658 33.001 1.00 0.00 C ATOM 274 CE1 PHE A 18 12.667 15.821 35.098 1.00 0.00 C ATOM 275 CE2 PHE A 18 11.200 16.925 33.502 1.00 0.00 C ATOM 276 CZ PHE A 18 11.387 16.005 34.548 1.00 0.00 C ATOM 0 H PHE A 18 17.185 18.917 31.695 1.00 0.00 H new ATOM 0 HA PHE A 18 15.839 16.441 32.579 1.00 0.00 H new ATOM 0 HB2 PHE A 18 15.296 18.695 33.883 1.00 0.00 H new ATOM 0 HB3 PHE A 18 14.399 19.099 32.432 1.00 0.00 H new ATOM 0 HD1 PHE A 18 14.736 16.429 35.038 1.00 0.00 H new ATOM 0 HD2 PHE A 18 12.145 18.365 32.198 1.00 0.00 H new ATOM 0 HE1 PHE A 18 12.814 15.112 35.900 1.00 0.00 H new ATOM 0 HE2 PHE A 18 10.216 17.070 33.082 1.00 0.00 H new ATOM 0 HZ PHE A 18 10.548 15.441 34.928 1.00 0.00 H new ATOM 286 N VAL A 19 16.198 17.471 29.754 1.00 0.00 N ATOM 287 CA VAL A 19 15.942 17.510 28.292 1.00 0.00 C ATOM 288 C VAL A 19 17.118 16.917 27.483 1.00 0.00 C ATOM 289 O VAL A 19 17.609 17.514 26.514 1.00 0.00 O ATOM 290 CB VAL A 19 15.570 18.939 27.817 1.00 0.00 C ATOM 291 CG1 VAL A 19 14.183 19.368 28.311 1.00 0.00 C ATOM 292 CG2 VAL A 19 16.581 20.014 28.251 1.00 0.00 C ATOM 0 H VAL A 19 17.182 17.631 29.972 1.00 0.00 H new ATOM 0 HA VAL A 19 15.079 16.873 28.099 1.00 0.00 H new ATOM 0 HB VAL A 19 15.579 18.870 26.729 1.00 0.00 H new ATOM 0 HG11 VAL A 19 13.965 20.375 27.954 1.00 0.00 H new ATOM 0 HG12 VAL A 19 13.431 18.677 27.929 1.00 0.00 H new ATOM 0 HG13 VAL A 19 14.166 19.357 29.401 1.00 0.00 H new ATOM 0 HG21 VAL A 19 16.257 20.988 27.884 1.00 0.00 H new ATOM 0 HG22 VAL A 19 16.642 20.038 29.339 1.00 0.00 H new ATOM 0 HG23 VAL A 19 17.562 19.779 27.838 1.00 0.00 H new ATOM 302 N PHE A 20 17.631 15.766 27.939 1.00 0.00 N ATOM 303 CA PHE A 20 18.828 15.077 27.423 1.00 0.00 C ATOM 304 C PHE A 20 18.576 13.589 27.139 1.00 0.00 C ATOM 305 O PHE A 20 18.254 12.821 28.094 1.00 0.00 O ATOM 306 CB PHE A 20 20.001 15.275 28.402 1.00 0.00 C ATOM 307 CG PHE A 20 20.573 16.682 28.452 1.00 0.00 C ATOM 308 CD1 PHE A 20 19.956 17.674 29.239 1.00 0.00 C ATOM 309 CD2 PHE A 20 21.734 17.000 27.721 1.00 0.00 C ATOM 310 CE1 PHE A 20 20.477 18.981 29.273 1.00 0.00 C ATOM 311 CE2 PHE A 20 22.273 18.298 27.781 1.00 0.00 C ATOM 312 CZ PHE A 20 21.638 19.293 28.546 1.00 0.00 C ATOM 313 OXT PHE A 20 18.722 13.190 25.972 1.00 0.00 O ATOM 0 H PHE A 20 17.203 15.263 28.716 1.00 0.00 H new ATOM 0 HA PHE A 20 19.085 15.524 26.463 1.00 0.00 H new ATOM 0 HB2 PHE A 20 19.668 15.000 29.403 1.00 0.00 H new ATOM 0 HB3 PHE A 20 20.800 14.585 28.131 1.00 0.00 H new ATOM 0 HD1 PHE A 20 19.078 17.430 29.819 1.00 0.00 H new ATOM 0 HD2 PHE A 20 22.212 16.246 27.113 1.00 0.00 H new ATOM 0 HE1 PHE A 20 19.984 19.744 29.858 1.00 0.00 H new ATOM 0 HE2 PHE A 20 23.177 18.531 27.238 1.00 0.00 H new ATOM 0 HZ PHE A 20 22.042 20.294 28.574 1.00 0.00 H new TER 323 PHE A 20