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+ -133:sc= -0.286 (180deg=-2.05!) USER MOD Single : A 6 CYS SG : rot 180:sc= 0.0517 USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ -158:sc= -0.277 (180deg=-0.999) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 21.795 26.300 14.293 1.00 0.00 N ATOM 2 CA LEU A 1 22.069 26.985 15.580 1.00 0.00 C ATOM 3 C LEU A 1 22.367 25.922 16.623 1.00 0.00 C ATOM 4 O LEU A 1 21.606 24.966 16.747 1.00 0.00 O ATOM 5 CB LEU A 1 20.897 27.868 16.042 1.00 0.00 C ATOM 6 CG LEU A 1 20.763 29.245 15.360 1.00 0.00 C ATOM 7 CD1 LEU A 1 22.024 30.091 15.532 1.00 0.00 C ATOM 8 CD2 LEU A 1 20.443 29.156 13.869 1.00 0.00 C ATOM 0 H1 LEU A 1 22.330 26.765 13.532 1.00 0.00 H new ATOM 0 H2 LEU A 1 22.085 25.304 14.362 1.00 0.00 H new ATOM 0 H3 LEU A 1 20.778 26.351 14.082 1.00 0.00 H new ATOM 0 HA LEU A 1 22.920 27.652 15.444 1.00 0.00 H new ATOM 0 HB2 LEU A 1 19.971 27.316 15.882 1.00 0.00 H new ATOM 0 HB3 LEU A 1 20.992 28.027 17.116 1.00 0.00 H new ATOM 0 HG LEU A 1 19.922 29.721 15.864 1.00 0.00 H new ATOM 0 HD11 LEU A 1 21.887 31.052 15.037 1.00 0.00 H new ATOM 0 HD12 LEU A 1 22.212 30.253 16.593 1.00 0.00 H new ATOM 0 HD13 LEU A 1 22.874 29.572 15.088 1.00 0.00 H new ATOM 0 HD21 LEU A 1 20.363 30.160 13.453 1.00 0.00 H new ATOM 0 HD22 LEU A 1 21.239 28.614 13.358 1.00 0.00 H new ATOM 0 HD23 LEU A 1 19.499 28.630 13.730 1.00 0.00 H new ATOM 22 N GLU A 2 23.444 26.089 17.390 1.00 0.00 N ATOM 23 CA GLU A 2 23.920 25.144 18.423 1.00 0.00 C ATOM 24 C GLU A 2 23.980 23.678 17.915 1.00 0.00 C ATOM 25 O GLU A 2 23.625 22.735 18.626 1.00 0.00 O ATOM 26 CB GLU A 2 23.087 25.286 19.716 1.00 0.00 C ATOM 27 CG GLU A 2 22.888 26.705 20.276 1.00 0.00 C ATOM 28 CD GLU A 2 24.138 27.362 20.870 1.00 0.00 C ATOM 29 OE1 GLU A 2 24.870 26.741 21.670 1.00 0.00 O ATOM 30 OE2 GLU A 2 24.392 28.562 20.620 1.00 0.00 O ATOM 0 H GLU A 2 24.038 26.915 17.313 1.00 0.00 H new ATOM 0 HA GLU A 2 24.950 25.411 18.659 1.00 0.00 H new ATOM 0 HB2 GLU A 2 22.103 24.855 19.532 1.00 0.00 H new ATOM 0 HB3 GLU A 2 23.560 24.681 20.490 1.00 0.00 H new ATOM 0 HG2 GLU A 2 22.509 27.342 19.477 1.00 0.00 H new ATOM 0 HG3 GLU A 2 22.118 26.668 21.046 1.00 0.00 H new ATOM 37 N ALA A 3 24.371 23.453 16.654 1.00 0.00 N ATOM 38 CA ALA A 3 24.327 22.139 15.990 1.00 0.00 C ATOM 39 C ALA A 3 25.715 21.733 15.452 1.00 0.00 C ATOM 40 O ALA A 3 26.127 22.116 14.354 1.00 0.00 O ATOM 41 CB ALA A 3 23.232 22.140 14.918 1.00 0.00 C ATOM 0 H ALA A 3 24.734 24.193 16.053 1.00 0.00 H new ATOM 0 HA ALA A 3 24.065 21.371 16.718 1.00 0.00 H new ATOM 0 HB1 ALA A 3 23.201 21.167 14.428 1.00 0.00 H new ATOM 0 HB2 ALA A 3 22.267 22.342 15.383 1.00 0.00 H new ATOM 0 HB3 ALA A 3 23.447 22.912 14.179 1.00 0.00 H new ATOM 47 N ILE A 4 26.453 21.002 16.295 1.00 0.00 N ATOM 48 CA ILE A 4 27.838 20.543 16.095 1.00 0.00 C ATOM 49 C ILE A 4 28.061 19.130 16.684 1.00 0.00 C ATOM 50 O ILE A 4 27.254 18.685 17.508 1.00 0.00 O ATOM 51 CB ILE A 4 28.849 21.562 16.700 1.00 0.00 C ATOM 52 CG1 ILE A 4 28.431 22.295 18.002 1.00 0.00 C ATOM 53 CG2 ILE A 4 29.192 22.629 15.653 1.00 0.00 C ATOM 54 CD1 ILE A 4 28.120 21.374 19.184 1.00 0.00 C ATOM 0 H ILE A 4 26.078 20.694 17.192 1.00 0.00 H new ATOM 0 HA ILE A 4 28.013 20.481 15.021 1.00 0.00 H new ATOM 0 HB ILE A 4 29.695 20.936 16.982 1.00 0.00 H new ATOM 0 HG12 ILE A 4 29.231 22.977 18.291 1.00 0.00 H new ATOM 0 HG13 ILE A 4 27.552 22.905 17.793 1.00 0.00 H new ATOM 0 HG21 ILE A 4 29.899 23.341 16.078 1.00 0.00 H new ATOM 0 HG22 ILE A 4 29.637 22.152 14.780 1.00 0.00 H new ATOM 0 HG23 ILE A 4 28.283 23.153 15.356 1.00 0.00 H new ATOM 0 HD11 ILE A 4 27.838 21.975 20.049 1.00 0.00 H new ATOM 0 HD12 ILE A 4 27.298 20.708 18.920 1.00 0.00 H new ATOM 0 HD13 ILE A 4 29.003 20.782 19.426 1.00 0.00 H new ATOM 66 N PRO A 5 29.136 18.409 16.294 1.00 0.00 N ATOM 67 CA PRO A 5 29.487 17.107 16.871 1.00 0.00 C ATOM 68 C PRO A 5 30.138 17.203 18.262 1.00 0.00 C ATOM 69 O PRO A 5 30.137 16.213 18.995 1.00 0.00 O ATOM 70 CB PRO A 5 30.440 16.469 15.855 1.00 0.00 C ATOM 71 CG PRO A 5 31.139 17.676 15.230 1.00 0.00 C ATOM 72 CD PRO A 5 30.028 18.722 15.184 1.00 0.00 C ATOM 0 HA PRO A 5 28.589 16.512 17.041 1.00 0.00 H new ATOM 0 HB2 PRO A 5 31.150 15.796 16.336 1.00 0.00 H new ATOM 0 HB3 PRO A 5 29.902 15.884 15.109 1.00 0.00 H new ATOM 0 HG2 PRO A 5 31.985 18.010 15.831 1.00 0.00 H new ATOM 0 HG3 PRO A 5 31.524 17.451 14.236 1.00 0.00 H new ATOM 0 HD2 PRO A 5 30.435 19.728 15.282 1.00 0.00 H new ATOM 0 HD3 PRO A 5 29.496 18.685 14.233 1.00 0.00 H new ATOM 80 N CYS A 6 30.698 18.357 18.636 1.00 0.00 N ATOM 81 CA CYS A 6 31.291 18.614 19.955 1.00 0.00 C ATOM 82 C CYS A 6 30.282 18.420 21.113 1.00 0.00 C ATOM 83 O CYS A 6 29.069 18.470 20.902 1.00 0.00 O ATOM 84 CB CYS A 6 31.862 20.046 19.956 1.00 0.00 C ATOM 85 SG CYS A 6 33.011 20.294 18.568 1.00 0.00 S ATOM 0 H CYS A 6 30.754 19.162 18.013 1.00 0.00 H new ATOM 0 HA CYS A 6 32.084 17.886 20.128 1.00 0.00 H new ATOM 0 HB2 CYS A 6 31.046 20.766 19.890 1.00 0.00 H new ATOM 0 HB3 CYS A 6 32.378 20.234 20.897 1.00 0.00 H new ATOM 0 HG CYS A 6 33.471 21.510 18.597 1.00 0.00 H new ATOM 91 N SER A 7 30.781 18.269 22.345 1.00 0.00 N ATOM 92 CA SER A 7 29.961 18.210 23.568 1.00 0.00 C ATOM 93 C SER A 7 30.598 19.031 24.692 1.00 0.00 C ATOM 94 O SER A 7 31.801 18.916 24.951 1.00 0.00 O ATOM 95 CB SER A 7 29.764 16.768 24.054 1.00 0.00 C ATOM 96 OG SER A 7 29.277 15.906 23.035 1.00 0.00 O ATOM 0 H SER A 7 31.781 18.183 22.527 1.00 0.00 H new ATOM 0 HA SER A 7 28.988 18.629 23.313 1.00 0.00 H new ATOM 0 HB2 SER A 7 30.713 16.382 24.427 1.00 0.00 H new ATOM 0 HB3 SER A 7 29.066 16.764 24.892 1.00 0.00 H new ATOM 0 HG SER A 7 29.171 15.001 23.395 1.00 0.00 H new ATOM 102 N ILE A 8 29.803 19.876 25.351 1.00 0.00 N ATOM 103 CA ILE A 8 30.239 20.750 26.460 1.00 0.00 C ATOM 104 C ILE A 8 30.757 19.945 27.681 1.00 0.00 C ATOM 105 O ILE A 8 30.385 18.778 27.834 1.00 0.00 O ATOM 106 CB ILE A 8 29.112 21.751 26.848 1.00 0.00 C ATOM 107 CG1 ILE A 8 27.979 21.203 27.741 1.00 0.00 C ATOM 108 CG2 ILE A 8 28.534 22.476 25.623 1.00 0.00 C ATOM 109 CD1 ILE A 8 27.150 20.048 27.177 1.00 0.00 C ATOM 0 H ILE A 8 28.813 19.980 25.129 1.00 0.00 H new ATOM 0 HA ILE A 8 31.090 21.330 26.105 1.00 0.00 H new ATOM 0 HB ILE A 8 29.636 22.465 27.483 1.00 0.00 H new ATOM 0 HG12 ILE A 8 28.418 20.877 28.684 1.00 0.00 H new ATOM 0 HG13 ILE A 8 27.302 22.025 27.972 1.00 0.00 H new ATOM 0 HG21 ILE A 8 27.751 23.164 25.943 1.00 0.00 H new ATOM 0 HG22 ILE A 8 29.326 23.034 25.124 1.00 0.00 H new ATOM 0 HG23 ILE A 8 28.114 21.745 24.932 1.00 0.00 H new ATOM 0 HD11 ILE A 8 26.390 19.758 27.902 1.00 0.00 H new ATOM 0 HD12 ILE A 8 26.668 20.364 26.252 1.00 0.00 H new ATOM 0 HD13 ILE A 8 27.801 19.198 26.974 1.00 0.00 H new ATOM 121 N PRO A 9 31.596 20.522 28.567 1.00 0.00 N ATOM 122 CA PRO A 9 32.026 19.880 29.821 1.00 0.00 C ATOM 123 C PRO A 9 30.871 19.695 30.831 1.00 0.00 C ATOM 124 O PRO A 9 29.788 20.256 30.636 1.00 0.00 O ATOM 125 CB PRO A 9 33.117 20.800 30.387 1.00 0.00 C ATOM 126 CG PRO A 9 32.745 22.169 29.836 1.00 0.00 C ATOM 127 CD PRO A 9 32.205 21.841 28.452 1.00 0.00 C ATOM 0 HA PRO A 9 32.389 18.870 29.632 1.00 0.00 H new ATOM 0 HB2 PRO A 9 33.122 20.794 31.477 1.00 0.00 H new ATOM 0 HB3 PRO A 9 34.111 20.492 30.061 1.00 0.00 H new ATOM 0 HG2 PRO A 9 31.997 22.664 30.455 1.00 0.00 H new ATOM 0 HG3 PRO A 9 33.608 22.833 29.786 1.00 0.00 H new ATOM 0 HD2 PRO A 9 31.474 22.583 28.131 1.00 0.00 H new ATOM 0 HD3 PRO A 9 33.004 21.840 27.710 1.00 0.00 H new ATOM 135 N PRO A 10 31.062 18.929 31.921 1.00 0.00 N ATOM 136 CA PRO A 10 30.068 18.817 32.989 1.00 0.00 C ATOM 137 C PRO A 10 29.911 20.125 33.790 1.00 0.00 C ATOM 138 O PRO A 10 30.720 21.054 33.683 1.00 0.00 O ATOM 139 CB PRO A 10 30.558 17.653 33.860 1.00 0.00 C ATOM 140 CG PRO A 10 32.073 17.691 33.687 1.00 0.00 C ATOM 141 CD PRO A 10 32.231 18.112 32.227 1.00 0.00 C ATOM 0 HA PRO A 10 29.070 18.632 32.591 1.00 0.00 H new ATOM 0 HB2 PRO A 10 30.270 17.783 34.903 1.00 0.00 H new ATOM 0 HB3 PRO A 10 30.140 16.702 33.530 1.00 0.00 H new ATOM 0 HG2 PRO A 10 32.541 18.403 34.367 1.00 0.00 H new ATOM 0 HG3 PRO A 10 32.528 16.719 33.880 1.00 0.00 H new ATOM 0 HD2 PRO A 10 33.152 18.676 32.080 1.00 0.00 H new ATOM 0 HD3 PRO A 10 32.282 17.242 31.572 1.00 0.00 H new ATOM 149 N GLU A 11 28.889 20.167 34.650 1.00 0.00 N ATOM 150 CA GLU A 11 28.602 21.254 35.606 1.00 0.00 C ATOM 151 C GLU A 11 28.250 22.615 34.962 1.00 0.00 C ATOM 152 O GLU A 11 29.064 23.544 34.941 1.00 0.00 O ATOM 153 CB GLU A 11 29.742 21.434 36.619 1.00 0.00 C ATOM 154 CG GLU A 11 30.267 20.180 37.323 1.00 0.00 C ATOM 155 CD GLU A 11 31.410 20.598 38.253 1.00 0.00 C ATOM 156 OE1 GLU A 11 32.519 20.887 37.731 1.00 0.00 O ATOM 157 OE2 GLU A 11 31.175 20.737 39.482 1.00 0.00 O ATOM 0 H GLU A 11 28.205 19.412 34.706 1.00 0.00 H new ATOM 0 HA GLU A 11 27.700 20.922 36.121 1.00 0.00 H new ATOM 0 HB2 GLU A 11 30.579 21.905 36.103 1.00 0.00 H new ATOM 0 HB3 GLU A 11 29.405 22.133 37.384 1.00 0.00 H new ATOM 0 HG2 GLU A 11 29.470 19.701 37.892 1.00 0.00 H new ATOM 0 HG3 GLU A 11 30.618 19.452 36.592 1.00 0.00 H new ATOM 164 N PHE A 12 27.032 22.747 34.439 1.00 0.00 N ATOM 165 CA PHE A 12 26.536 23.952 33.763 1.00 0.00 C ATOM 166 C PHE A 12 25.081 24.270 34.148 1.00 0.00 C ATOM 167 O PHE A 12 24.275 23.374 34.431 1.00 0.00 O ATOM 168 CB PHE A 12 26.706 23.791 32.243 1.00 0.00 C ATOM 169 CG PHE A 12 26.137 22.504 31.667 1.00 0.00 C ATOM 170 CD1 PHE A 12 26.903 21.323 31.697 1.00 0.00 C ATOM 171 CD2 PHE A 12 24.835 22.471 31.135 1.00 0.00 C ATOM 172 CE1 PHE A 12 26.354 20.107 31.252 1.00 0.00 C ATOM 173 CE2 PHE A 12 24.297 21.262 30.655 1.00 0.00 C ATOM 174 CZ PHE A 12 25.052 20.078 30.728 1.00 0.00 C ATOM 0 H PHE A 12 26.340 21.998 34.473 1.00 0.00 H new ATOM 0 HA PHE A 12 27.127 24.806 34.093 1.00 0.00 H new ATOM 0 HB2 PHE A 12 26.228 24.636 31.747 1.00 0.00 H new ATOM 0 HB3 PHE A 12 27.768 23.840 32.004 1.00 0.00 H new ATOM 0 HD1 PHE A 12 27.918 21.351 32.064 1.00 0.00 H new ATOM 0 HD2 PHE A 12 24.247 23.376 31.095 1.00 0.00 H new ATOM 0 HE1 PHE A 12 26.933 19.197 31.313 1.00 0.00 H new ATOM 0 HE2 PHE A 12 23.304 21.244 30.231 1.00 0.00 H new ATOM 0 HZ PHE A 12 24.630 19.146 30.381 1.00 0.00 H new ATOM 184 N LEU A 13 24.749 25.564 34.178 1.00 0.00 N ATOM 185 CA LEU A 13 23.408 26.072 34.491 1.00 0.00 C ATOM 186 C LEU A 13 22.432 25.887 33.313 1.00 0.00 C ATOM 187 O LEU A 13 22.839 25.554 32.195 1.00 0.00 O ATOM 188 CB LEU A 13 23.508 27.566 34.866 1.00 0.00 C ATOM 189 CG LEU A 13 24.333 27.868 36.134 1.00 0.00 C ATOM 190 CD1 LEU A 13 24.618 29.368 36.203 1.00 0.00 C ATOM 191 CD2 LEU A 13 23.602 27.475 37.416 1.00 0.00 C ATOM 0 H LEU A 13 25.421 26.306 33.981 1.00 0.00 H new ATOM 0 HA LEU A 13 23.014 25.499 35.330 1.00 0.00 H new ATOM 0 HB2 LEU A 13 23.948 28.106 34.028 1.00 0.00 H new ATOM 0 HB3 LEU A 13 22.500 27.958 35.005 1.00 0.00 H new ATOM 0 HG LEU A 13 25.250 27.282 36.065 1.00 0.00 H new ATOM 0 HD11 LEU A 13 25.201 29.587 37.098 1.00 0.00 H new ATOM 0 HD12 LEU A 13 25.180 29.673 35.320 1.00 0.00 H new ATOM 0 HD13 LEU A 13 23.676 29.916 36.241 1.00 0.00 H new ATOM 0 HD21 LEU A 13 24.227 27.709 38.278 1.00 0.00 H new ATOM 0 HD22 LEU A 13 22.666 28.029 37.486 1.00 0.00 H new ATOM 0 HD23 LEU A 13 23.390 26.406 37.401 1.00 0.00 H new ATOM 203 N PHE A 14 21.143 26.141 33.545 1.00 0.00 N ATOM 204 CA PHE A 14 20.082 26.158 32.532 1.00 0.00 C ATOM 205 C PHE A 14 20.403 27.011 31.286 1.00 0.00 C ATOM 206 O PHE A 14 21.209 27.944 31.332 1.00 0.00 O ATOM 207 CB PHE A 14 18.762 26.594 33.193 1.00 0.00 C ATOM 208 CG PHE A 14 18.761 27.948 33.892 1.00 0.00 C ATOM 209 CD1 PHE A 14 18.913 29.149 33.170 1.00 0.00 C ATOM 210 CD2 PHE A 14 18.577 28.010 35.287 1.00 0.00 C ATOM 211 CE1 PHE A 14 18.925 30.389 33.838 1.00 0.00 C ATOM 212 CE2 PHE A 14 18.575 29.248 35.956 1.00 0.00 C ATOM 213 CZ PHE A 14 18.756 30.439 35.232 1.00 0.00 C ATOM 0 H PHE A 14 20.794 26.349 34.481 1.00 0.00 H new ATOM 0 HA PHE A 14 19.991 25.142 32.147 1.00 0.00 H new ATOM 0 HB2 PHE A 14 17.986 26.606 32.428 1.00 0.00 H new ATOM 0 HB3 PHE A 14 18.479 25.835 33.922 1.00 0.00 H new ATOM 0 HD1 PHE A 14 19.021 29.118 32.096 1.00 0.00 H new ATOM 0 HD2 PHE A 14 18.436 27.098 35.849 1.00 0.00 H new ATOM 0 HE1 PHE A 14 19.064 31.302 33.278 1.00 0.00 H new ATOM 0 HE2 PHE A 14 18.434 29.283 37.026 1.00 0.00 H new ATOM 0 HZ PHE A 14 18.765 31.389 35.745 1.00 0.00 H new ATOM 223 N GLY A 15 19.738 26.697 30.170 1.00 0.00 N ATOM 224 CA GLY A 15 19.861 27.411 28.892 1.00 0.00 C ATOM 225 C GLY A 15 19.700 26.492 27.676 1.00 0.00 C ATOM 226 O GLY A 15 18.881 26.773 26.801 1.00 0.00 O ATOM 0 H GLY A 15 19.081 25.918 30.128 1.00 0.00 H new ATOM 0 HA2 GLY A 15 19.109 28.198 28.848 1.00 0.00 H new ATOM 0 HA3 GLY A 15 20.835 27.898 28.846 1.00 0.00 H new ATOM 230 N LYS A 16 20.420 25.362 27.656 1.00 0.00 N ATOM 231 CA LYS A 16 20.365 24.304 26.625 1.00 0.00 C ATOM 232 C LYS A 16 20.430 22.914 27.293 1.00 0.00 C ATOM 233 O LYS A 16 21.488 22.271 27.276 1.00 0.00 O ATOM 234 CB LYS A 16 21.473 24.463 25.556 1.00 0.00 C ATOM 235 CG LYS A 16 21.296 25.631 24.564 1.00 0.00 C ATOM 236 CD LYS A 16 21.872 26.998 24.980 1.00 0.00 C ATOM 237 CE LYS A 16 23.376 27.174 24.731 1.00 0.00 C ATOM 238 NZ LYS A 16 24.213 26.356 25.636 1.00 0.00 N ATOM 0 H LYS A 16 21.091 25.146 28.393 1.00 0.00 H new ATOM 0 HA LYS A 16 19.415 24.402 26.100 1.00 0.00 H new ATOM 0 HB2 LYS A 16 22.427 24.589 26.067 1.00 0.00 H new ATOM 0 HB3 LYS A 16 21.536 23.536 24.987 1.00 0.00 H new ATOM 0 HG2 LYS A 16 21.755 25.344 23.618 1.00 0.00 H new ATOM 0 HG3 LYS A 16 20.230 25.756 24.376 1.00 0.00 H new ATOM 0 HD2 LYS A 16 21.336 27.780 24.441 1.00 0.00 H new ATOM 0 HD3 LYS A 16 21.675 27.150 26.041 1.00 0.00 H new ATOM 0 HE2 LYS A 16 23.601 26.908 23.698 1.00 0.00 H new ATOM 0 HE3 LYS A 16 23.638 28.225 24.854 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 25.166 26.767 25.694 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 23.785 26.339 26.584 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 24.276 25.385 25.268 1.00 0.00 H new ATOM 252 N PRO A 17 19.344 22.464 27.955 1.00 0.00 N ATOM 253 CA PRO A 17 19.251 21.116 28.512 1.00 0.00 C ATOM 254 C PRO A 17 18.989 20.070 27.413 1.00 0.00 C ATOM 255 O PRO A 17 18.273 20.339 26.442 1.00 0.00 O ATOM 256 CB PRO A 17 18.086 21.182 29.505 1.00 0.00 C ATOM 257 CG PRO A 17 17.160 22.233 28.900 1.00 0.00 C ATOM 258 CD PRO A 17 18.119 23.209 28.219 1.00 0.00 C ATOM 0 HA PRO A 17 20.181 20.809 28.991 1.00 0.00 H new ATOM 0 HB2 PRO A 17 17.588 20.218 29.604 1.00 0.00 H new ATOM 0 HB3 PRO A 17 18.423 21.470 30.501 1.00 0.00 H new ATOM 0 HG2 PRO A 17 16.464 21.791 28.187 1.00 0.00 H new ATOM 0 HG3 PRO A 17 16.561 22.727 29.665 1.00 0.00 H new ATOM 0 HD2 PRO A 17 17.690 23.593 27.293 1.00 0.00 H new ATOM 0 HD3 PRO A 17 18.317 24.069 28.859 1.00 0.00 H new ATOM 266 N PHE A 18 19.529 18.860 27.584 1.00 0.00 N ATOM 267 CA PHE A 18 19.396 17.731 26.654 1.00 0.00 C ATOM 268 C PHE A 18 19.073 16.446 27.432 1.00 0.00 C ATOM 269 O PHE A 18 19.875 15.969 28.233 1.00 0.00 O ATOM 270 CB PHE A 18 20.668 17.592 25.789 1.00 0.00 C ATOM 271 CG PHE A 18 21.998 17.625 26.531 1.00 0.00 C ATOM 272 CD1 PHE A 18 22.607 18.862 26.812 1.00 0.00 C ATOM 273 CD2 PHE A 18 22.633 16.430 26.927 1.00 0.00 C ATOM 274 CE1 PHE A 18 23.818 18.907 27.522 1.00 0.00 C ATOM 275 CE2 PHE A 18 23.849 16.476 27.631 1.00 0.00 C ATOM 276 CZ PHE A 18 24.440 17.715 27.934 1.00 0.00 C ATOM 0 H PHE A 18 20.092 18.630 28.403 1.00 0.00 H new ATOM 0 HA PHE A 18 18.567 17.917 25.971 1.00 0.00 H new ATOM 0 HB2 PHE A 18 20.607 16.653 25.239 1.00 0.00 H new ATOM 0 HB3 PHE A 18 20.669 18.394 25.051 1.00 0.00 H new ATOM 0 HD1 PHE A 18 22.142 19.779 26.481 1.00 0.00 H new ATOM 0 HD2 PHE A 18 22.184 15.477 26.689 1.00 0.00 H new ATOM 0 HE1 PHE A 18 24.273 19.859 27.752 1.00 0.00 H new ATOM 0 HE2 PHE A 18 24.329 15.559 27.939 1.00 0.00 H new ATOM 0 HZ PHE A 18 25.370 17.751 28.482 1.00 0.00 H new ATOM 286 N VAL A 19 17.881 15.884 27.197 1.00 0.00 N ATOM 287 CA VAL A 19 17.368 14.673 27.866 1.00 0.00 C ATOM 288 C VAL A 19 17.476 14.766 29.407 1.00 0.00 C ATOM 289 O VAL A 19 18.022 13.874 30.067 1.00 0.00 O ATOM 290 CB VAL A 19 17.998 13.394 27.248 1.00 0.00 C ATOM 291 CG1 VAL A 19 17.198 12.135 27.599 1.00 0.00 C ATOM 292 CG2 VAL A 19 18.105 13.429 25.716 1.00 0.00 C ATOM 0 H VAL A 19 17.224 16.267 26.517 1.00 0.00 H new ATOM 0 HA VAL A 19 16.297 14.598 27.678 1.00 0.00 H new ATOM 0 HB VAL A 19 18.998 13.366 27.680 1.00 0.00 H new ATOM 0 HG11 VAL A 19 17.673 11.264 27.147 1.00 0.00 H new ATOM 0 HG12 VAL A 19 17.170 12.012 28.682 1.00 0.00 H new ATOM 0 HG13 VAL A 19 16.181 12.232 27.218 1.00 0.00 H new ATOM 0 HG21 VAL A 19 18.554 12.501 25.361 1.00 0.00 H new ATOM 0 HG22 VAL A 19 17.110 13.539 25.284 1.00 0.00 H new ATOM 0 HG23 VAL A 19 18.726 14.272 25.414 1.00 0.00 H new ATOM 302 N PHE A 20 16.979 15.866 29.993 1.00 0.00 N ATOM 303 CA PHE A 20 17.077 16.182 31.434 1.00 0.00 C ATOM 304 C PHE A 20 15.722 16.438 32.095 1.00 0.00 C ATOM 305 O PHE A 20 15.598 16.047 33.282 1.00 0.00 O ATOM 306 CB PHE A 20 18.012 17.386 31.663 1.00 0.00 C ATOM 307 CG PHE A 20 19.489 17.207 31.348 1.00 0.00 C ATOM 308 CD1 PHE A 20 20.171 16.011 31.650 1.00 0.00 C ATOM 309 CD2 PHE A 20 20.209 18.282 30.791 1.00 0.00 C ATOM 310 CE1 PHE A 20 21.543 15.883 31.360 1.00 0.00 C ATOM 311 CE2 PHE A 20 21.575 18.147 30.481 1.00 0.00 C ATOM 312 CZ PHE A 20 22.243 16.946 30.766 1.00 0.00 C ATOM 313 OXT PHE A 20 14.818 17.040 31.474 1.00 0.00 O ATOM 0 H PHE A 20 16.482 16.584 29.465 1.00 0.00 H new ATOM 0 HA PHE A 20 17.495 15.295 31.910 1.00 0.00 H new ATOM 0 HB2 PHE A 20 17.640 18.217 31.064 1.00 0.00 H new ATOM 0 HB3 PHE A 20 17.926 17.683 32.708 1.00 0.00 H new ATOM 0 HD1 PHE A 20 19.639 15.189 32.106 1.00 0.00 H new ATOM 0 HD2 PHE A 20 19.708 19.219 30.600 1.00 0.00 H new ATOM 0 HE1 PHE A 20 22.059 14.964 31.595 1.00 0.00 H new ATOM 0 HE2 PHE A 20 22.109 18.967 30.024 1.00 0.00 H new ATOM 0 HZ PHE A 20 23.291 16.840 30.529 1.00 0.00 H new TER 323 PHE A 20