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+ -106:sc=-0.000884 (180deg=-0.78) 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 29.112 22.418 3.461 1.00 0.00 N ATOM 2 CA LEU A 1 29.084 23.401 4.572 1.00 0.00 C ATOM 3 C LEU A 1 29.824 22.862 5.793 1.00 0.00 C ATOM 4 O LEU A 1 29.825 21.658 6.038 1.00 0.00 O ATOM 5 CB LEU A 1 27.653 23.832 4.951 1.00 0.00 C ATOM 6 CG LEU A 1 27.115 25.043 4.167 1.00 0.00 C ATOM 7 CD1 LEU A 1 27.922 26.312 4.449 1.00 0.00 C ATOM 8 CD2 LEU A 1 27.112 24.810 2.657 1.00 0.00 C ATOM 0 H1 LEU A 1 29.778 22.740 2.730 1.00 0.00 H new ATOM 0 H2 LEU A 1 29.417 21.492 3.824 1.00 0.00 H new ATOM 0 H3 LEU A 1 28.161 22.332 3.050 1.00 0.00 H new ATOM 0 HA LEU A 1 29.598 24.292 4.212 1.00 0.00 H new ATOM 0 HB2 LEU A 1 26.981 22.988 4.795 1.00 0.00 H new ATOM 0 HB3 LEU A 1 27.629 24.066 6.015 1.00 0.00 H new ATOM 0 HG LEU A 1 26.089 25.172 4.513 1.00 0.00 H new ATOM 0 HD11 LEU A 1 27.508 27.141 3.875 1.00 0.00 H new ATOM 0 HD12 LEU A 1 27.873 26.546 5.512 1.00 0.00 H new ATOM 0 HD13 LEU A 1 28.961 26.154 4.160 1.00 0.00 H new ATOM 0 HD21 LEU A 1 26.723 25.695 2.153 1.00 0.00 H new ATOM 0 HD22 LEU A 1 28.129 24.616 2.317 1.00 0.00 H new ATOM 0 HD23 LEU A 1 26.481 23.952 2.422 1.00 0.00 H new ATOM 22 N GLU A 2 30.426 23.757 6.583 1.00 0.00 N ATOM 23 CA GLU A 2 31.166 23.446 7.821 1.00 0.00 C ATOM 24 C GLU A 2 30.243 23.075 9.010 1.00 0.00 C ATOM 25 O GLU A 2 30.147 23.794 10.008 1.00 0.00 O ATOM 26 CB GLU A 2 32.126 24.600 8.185 1.00 0.00 C ATOM 27 CG GLU A 2 33.338 24.736 7.247 1.00 0.00 C ATOM 28 CD GLU A 2 33.002 25.336 5.879 1.00 0.00 C ATOM 29 OE1 GLU A 2 32.557 26.508 5.824 1.00 0.00 O ATOM 30 OE2 GLU A 2 33.190 24.648 4.845 1.00 0.00 O ATOM 0 H GLU A 2 30.414 24.755 6.375 1.00 0.00 H new ATOM 0 HA GLU A 2 31.757 22.553 7.618 1.00 0.00 H new ATOM 0 HB2 GLU A 2 31.569 25.537 8.177 1.00 0.00 H new ATOM 0 HB3 GLU A 2 32.485 24.451 9.203 1.00 0.00 H new ATOM 0 HG2 GLU A 2 34.091 25.359 7.731 1.00 0.00 H new ATOM 0 HG3 GLU A 2 33.784 23.752 7.101 1.00 0.00 H new ATOM 37 N ALA A 3 29.527 21.954 8.895 1.00 0.00 N ATOM 38 CA ALA A 3 28.682 21.376 9.943 1.00 0.00 C ATOM 39 C ALA A 3 29.521 20.773 11.092 1.00 0.00 C ATOM 40 O ALA A 3 29.936 19.609 11.035 1.00 0.00 O ATOM 41 CB ALA A 3 27.761 20.330 9.302 1.00 0.00 C ATOM 0 H ALA A 3 29.520 21.403 8.037 1.00 0.00 H new ATOM 0 HA ALA A 3 28.079 22.163 10.396 1.00 0.00 H new ATOM 0 HB1 ALA A 3 27.124 19.888 10.068 1.00 0.00 H new ATOM 0 HB2 ALA A 3 27.140 20.808 8.544 1.00 0.00 H new ATOM 0 HB3 ALA A 3 28.364 19.550 8.838 1.00 0.00 H new ATOM 47 N ILE A 4 29.817 21.559 12.130 1.00 0.00 N ATOM 48 CA ILE A 4 30.566 21.117 13.323 1.00 0.00 C ATOM 49 C ILE A 4 29.558 20.645 14.403 1.00 0.00 C ATOM 50 O ILE A 4 28.522 21.302 14.582 1.00 0.00 O ATOM 51 CB ILE A 4 31.491 22.259 13.833 1.00 0.00 C ATOM 52 CG1 ILE A 4 32.415 22.784 12.704 1.00 0.00 C ATOM 53 CG2 ILE A 4 32.354 21.794 15.021 1.00 0.00 C ATOM 54 CD1 ILE A 4 33.324 23.956 13.096 1.00 0.00 C ATOM 0 H ILE A 4 29.540 22.540 12.172 1.00 0.00 H new ATOM 0 HA ILE A 4 31.214 20.277 13.074 1.00 0.00 H new ATOM 0 HB ILE A 4 30.839 23.068 14.163 1.00 0.00 H new ATOM 0 HG12 ILE A 4 33.040 21.961 12.356 1.00 0.00 H new ATOM 0 HG13 ILE A 4 31.795 23.092 11.862 1.00 0.00 H new ATOM 0 HG21 ILE A 4 32.989 22.616 15.353 1.00 0.00 H new ATOM 0 HG22 ILE A 4 31.707 21.481 15.840 1.00 0.00 H new ATOM 0 HG23 ILE A 4 32.978 20.956 14.711 1.00 0.00 H new ATOM 0 HD11 ILE A 4 33.930 24.249 12.239 1.00 0.00 H new ATOM 0 HD12 ILE A 4 32.712 24.800 13.414 1.00 0.00 H new ATOM 0 HD13 ILE A 4 33.977 23.652 13.915 1.00 0.00 H new ATOM 66 N PRO A 5 29.796 19.524 15.117 1.00 0.00 N ATOM 67 CA PRO A 5 28.950 19.085 16.236 1.00 0.00 C ATOM 68 C PRO A 5 29.111 19.980 17.477 1.00 0.00 C ATOM 69 O PRO A 5 30.110 20.692 17.614 1.00 0.00 O ATOM 70 CB PRO A 5 29.394 17.647 16.528 1.00 0.00 C ATOM 71 CG PRO A 5 30.862 17.636 16.110 1.00 0.00 C ATOM 72 CD PRO A 5 30.886 18.577 14.910 1.00 0.00 C ATOM 0 HA PRO A 5 27.893 19.148 15.979 1.00 0.00 H new ATOM 0 HB2 PRO A 5 29.275 17.396 17.582 1.00 0.00 H new ATOM 0 HB3 PRO A 5 28.809 16.923 15.960 1.00 0.00 H new ATOM 0 HG2 PRO A 5 31.512 17.988 16.911 1.00 0.00 H new ATOM 0 HG3 PRO A 5 31.198 16.634 15.843 1.00 0.00 H new ATOM 0 HD2 PRO A 5 31.843 19.094 14.839 1.00 0.00 H new ATOM 0 HD3 PRO A 5 30.752 18.025 13.979 1.00 0.00 H new ATOM 80 N CYS A 6 28.161 19.926 18.415 1.00 0.00 N ATOM 81 CA CYS A 6 28.215 20.697 19.660 1.00 0.00 C ATOM 82 C CYS A 6 27.566 19.946 20.832 1.00 0.00 C ATOM 83 O CYS A 6 26.390 19.580 20.763 1.00 0.00 O ATOM 84 CB CYS A 6 27.511 22.042 19.431 1.00 0.00 C ATOM 85 SG CYS A 6 27.896 23.165 20.803 1.00 0.00 S ATOM 0 H CYS A 6 27.328 19.343 18.331 1.00 0.00 H new ATOM 0 HA CYS A 6 29.260 20.855 19.928 1.00 0.00 H new ATOM 0 HB2 CYS A 6 27.836 22.479 18.487 1.00 0.00 H new ATOM 0 HB3 CYS A 6 26.434 21.894 19.359 1.00 0.00 H new ATOM 0 HG CYS A 6 27.303 24.305 20.610 1.00 0.00 H new ATOM 91 N SER A 7 28.291 19.781 21.942 1.00 0.00 N ATOM 92 CA SER A 7 27.747 19.232 23.193 1.00 0.00 C ATOM 93 C SER A 7 28.392 19.861 24.429 1.00 0.00 C ATOM 94 O SER A 7 29.617 20.030 24.479 1.00 0.00 O ATOM 95 CB SER A 7 27.939 17.717 23.225 1.00 0.00 C ATOM 96 OG SER A 7 27.217 17.176 24.311 1.00 0.00 O ATOM 0 H SER A 7 29.279 20.026 22.001 1.00 0.00 H new ATOM 0 HA SER A 7 26.684 19.472 23.218 1.00 0.00 H new ATOM 0 HB2 SER A 7 27.595 17.276 22.289 1.00 0.00 H new ATOM 0 HB3 SER A 7 28.998 17.475 23.321 1.00 0.00 H new ATOM 0 HG SER A 7 27.338 16.204 24.332 1.00 0.00 H new ATOM 102 N ILE A 8 27.578 20.218 25.428 1.00 0.00 N ATOM 103 CA ILE A 8 28.008 20.927 26.644 1.00 0.00 C ATOM 104 C ILE A 8 27.400 20.231 27.882 1.00 0.00 C ATOM 105 O ILE A 8 26.180 20.052 27.927 1.00 0.00 O ATOM 106 CB ILE A 8 27.623 22.431 26.581 1.00 0.00 C ATOM 107 CG1 ILE A 8 28.181 23.113 25.307 1.00 0.00 C ATOM 108 CG2 ILE A 8 28.131 23.164 27.836 1.00 0.00 C ATOM 109 CD1 ILE A 8 27.904 24.618 25.204 1.00 0.00 C ATOM 0 H ILE A 8 26.578 20.019 25.416 1.00 0.00 H new ATOM 0 HA ILE A 8 29.095 20.885 26.720 1.00 0.00 H new ATOM 0 HB ILE A 8 26.535 22.491 26.542 1.00 0.00 H new ATOM 0 HG12 ILE A 8 29.259 22.954 25.270 1.00 0.00 H new ATOM 0 HG13 ILE A 8 27.756 22.620 24.433 1.00 0.00 H new ATOM 0 HG21 ILE A 8 27.855 24.217 27.779 1.00 0.00 H new ATOM 0 HG22 ILE A 8 27.683 22.719 28.724 1.00 0.00 H new ATOM 0 HG23 ILE A 8 29.216 23.076 27.894 1.00 0.00 H new ATOM 0 HD11 ILE A 8 28.333 25.004 24.280 1.00 0.00 H new ATOM 0 HD12 ILE A 8 26.828 24.791 25.205 1.00 0.00 H new ATOM 0 HD13 ILE A 8 28.354 25.130 26.055 1.00 0.00 H new ATOM 121 N PRO A 9 28.201 19.868 28.904 1.00 0.00 N ATOM 122 CA PRO A 9 27.733 19.172 30.111 1.00 0.00 C ATOM 123 C PRO A 9 26.874 20.060 31.042 1.00 0.00 C ATOM 124 O PRO A 9 26.883 21.290 30.898 1.00 0.00 O ATOM 125 CB PRO A 9 29.015 18.688 30.805 1.00 0.00 C ATOM 126 CG PRO A 9 30.084 19.672 30.351 1.00 0.00 C ATOM 127 CD PRO A 9 29.647 20.039 28.943 1.00 0.00 C ATOM 0 HA PRO A 9 27.064 18.352 29.851 1.00 0.00 H new ATOM 0 HB2 PRO A 9 28.906 18.692 31.890 1.00 0.00 H new ATOM 0 HB3 PRO A 9 29.264 17.668 30.513 1.00 0.00 H new ATOM 0 HG2 PRO A 9 30.127 20.547 31.000 1.00 0.00 H new ATOM 0 HG3 PRO A 9 31.076 19.220 30.359 1.00 0.00 H new ATOM 0 HD2 PRO A 9 29.923 21.066 28.706 1.00 0.00 H new ATOM 0 HD3 PRO A 9 30.134 19.400 28.206 1.00 0.00 H new ATOM 135 N PRO A 10 26.153 19.471 32.021 1.00 0.00 N ATOM 136 CA PRO A 10 25.286 20.168 32.984 1.00 0.00 C ATOM 137 C PRO A 10 26.063 21.056 33.982 1.00 0.00 C ATOM 138 O PRO A 10 26.305 20.699 35.139 1.00 0.00 O ATOM 139 CB PRO A 10 24.448 19.070 33.657 1.00 0.00 C ATOM 140 CG PRO A 10 25.347 17.843 33.575 1.00 0.00 C ATOM 141 CD PRO A 10 26.022 18.031 32.218 1.00 0.00 C ATOM 0 HA PRO A 10 24.643 20.889 32.479 1.00 0.00 H new ATOM 0 HB2 PRO A 10 24.207 19.324 34.689 1.00 0.00 H new ATOM 0 HB3 PRO A 10 23.502 18.911 33.139 1.00 0.00 H new ATOM 0 HG2 PRO A 10 26.071 17.813 34.390 1.00 0.00 H new ATOM 0 HG3 PRO A 10 24.776 16.916 33.621 1.00 0.00 H new ATOM 0 HD2 PRO A 10 26.998 17.546 32.199 1.00 0.00 H new ATOM 0 HD3 PRO A 10 25.427 17.582 31.422 1.00 0.00 H new ATOM 149 N GLU A 11 26.465 22.243 33.525 1.00 0.00 N ATOM 150 CA GLU A 11 27.245 23.227 34.293 1.00 0.00 C ATOM 151 C GLU A 11 26.856 24.680 33.939 1.00 0.00 C ATOM 152 O GLU A 11 26.540 25.470 34.833 1.00 0.00 O ATOM 153 CB GLU A 11 28.741 22.976 34.004 1.00 0.00 C ATOM 154 CG GLU A 11 29.669 23.519 35.098 1.00 0.00 C ATOM 155 CD GLU A 11 29.871 22.503 36.227 1.00 0.00 C ATOM 156 OE1 GLU A 11 30.666 21.545 36.044 1.00 0.00 O ATOM 157 OE2 GLU A 11 29.301 22.672 37.329 1.00 0.00 O ATOM 0 H GLU A 11 26.252 22.561 32.579 1.00 0.00 H new ATOM 0 HA GLU A 11 27.033 23.103 35.355 1.00 0.00 H new ATOM 0 HB2 GLU A 11 28.908 21.904 33.894 1.00 0.00 H new ATOM 0 HB3 GLU A 11 29.003 23.439 33.052 1.00 0.00 H new ATOM 0 HG2 GLU A 11 30.635 23.775 34.662 1.00 0.00 H new ATOM 0 HG3 GLU A 11 29.250 24.439 35.507 1.00 0.00 H new ATOM 164 N PHE A 12 26.817 25.014 32.641 1.00 0.00 N ATOM 165 CA PHE A 12 26.466 26.352 32.141 1.00 0.00 C ATOM 166 C PHE A 12 24.947 26.580 32.076 1.00 0.00 C ATOM 167 O PHE A 12 24.483 27.698 32.318 1.00 0.00 O ATOM 168 CB PHE A 12 27.063 26.548 30.739 1.00 0.00 C ATOM 169 CG PHE A 12 28.574 26.443 30.640 1.00 0.00 C ATOM 170 CD1 PHE A 12 29.183 25.188 30.437 1.00 0.00 C ATOM 171 CD2 PHE A 12 29.371 27.602 30.704 1.00 0.00 C ATOM 172 CE1 PHE A 12 30.579 25.091 30.300 1.00 0.00 C ATOM 173 CE2 PHE A 12 30.767 27.506 30.561 1.00 0.00 C ATOM 174 CZ PHE A 12 31.370 26.252 30.360 1.00 0.00 C ATOM 0 H PHE A 12 27.032 24.351 31.896 1.00 0.00 H new ATOM 0 HA PHE A 12 26.878 27.076 32.844 1.00 0.00 H new ATOM 0 HB2 PHE A 12 26.622 25.808 30.071 1.00 0.00 H new ATOM 0 HB3 PHE A 12 26.762 27.529 30.371 1.00 0.00 H new ATOM 0 HD1 PHE A 12 28.575 24.297 30.386 1.00 0.00 H new ATOM 0 HD2 PHE A 12 28.910 28.566 30.863 1.00 0.00 H new ATOM 0 HE1 PHE A 12 31.043 24.127 30.149 1.00 0.00 H new ATOM 0 HE2 PHE A 12 31.376 28.397 30.606 1.00 0.00 H new ATOM 0 HZ PHE A 12 32.442 26.180 30.252 1.00 0.00 H new ATOM 184 N LEU A 13 24.172 25.538 31.745 1.00 0.00 N ATOM 185 CA LEU A 13 22.711 25.569 31.782 1.00 0.00 C ATOM 186 C LEU A 13 22.221 25.616 33.240 1.00 0.00 C ATOM 187 O LEU A 13 22.722 24.881 34.089 1.00 0.00 O ATOM 188 CB LEU A 13 22.134 24.331 31.057 1.00 0.00 C ATOM 189 CG LEU A 13 20.842 24.653 30.285 1.00 0.00 C ATOM 190 CD1 LEU A 13 21.186 25.219 28.908 1.00 0.00 C ATOM 191 CD2 LEU A 13 19.990 23.404 30.098 1.00 0.00 C ATOM 0 H LEU A 13 24.551 24.641 31.441 1.00 0.00 H new ATOM 0 HA LEU A 13 22.362 26.465 31.269 1.00 0.00 H new ATOM 0 HB2 LEU A 13 22.879 23.938 30.365 1.00 0.00 H new ATOM 0 HB3 LEU A 13 21.932 23.547 31.787 1.00 0.00 H new ATOM 0 HG LEU A 13 20.280 25.385 30.865 1.00 0.00 H new ATOM 0 HD11 LEU A 13 20.267 25.445 28.367 1.00 0.00 H new ATOM 0 HD12 LEU A 13 21.771 26.131 29.025 1.00 0.00 H new ATOM 0 HD13 LEU A 13 21.766 24.486 28.348 1.00 0.00 H new ATOM 0 HD21 LEU A 13 19.084 23.661 29.550 1.00 0.00 H new ATOM 0 HD22 LEU A 13 20.555 22.659 29.537 1.00 0.00 H new ATOM 0 HD23 LEU A 13 19.721 22.997 31.073 1.00 0.00 H new ATOM 203 N PHE A 14 21.158 26.379 33.503 1.00 0.00 N ATOM 204 CA PHE A 14 20.544 26.519 34.839 1.00 0.00 C ATOM 205 C PHE A 14 19.160 25.843 34.953 1.00 0.00 C ATOM 206 O PHE A 14 18.419 26.088 35.904 1.00 0.00 O ATOM 207 CB PHE A 14 20.506 28.013 35.215 1.00 0.00 C ATOM 208 CG PHE A 14 21.808 28.518 35.809 1.00 0.00 C ATOM 209 CD1 PHE A 14 22.840 28.991 34.980 1.00 0.00 C ATOM 210 CD2 PHE A 14 21.989 28.502 37.206 1.00 0.00 C ATOM 211 CE1 PHE A 14 24.043 29.450 35.547 1.00 0.00 C ATOM 212 CE2 PHE A 14 23.187 28.970 37.770 1.00 0.00 C ATOM 213 CZ PHE A 14 24.218 29.441 36.940 1.00 0.00 C ATOM 0 H PHE A 14 20.686 26.929 32.785 1.00 0.00 H new ATOM 0 HA PHE A 14 21.163 25.983 35.558 1.00 0.00 H new ATOM 0 HB2 PHE A 14 20.270 28.598 34.326 1.00 0.00 H new ATOM 0 HB3 PHE A 14 19.700 28.180 35.930 1.00 0.00 H new ATOM 0 HD1 PHE A 14 22.709 29.002 33.908 1.00 0.00 H new ATOM 0 HD2 PHE A 14 21.203 28.128 37.846 1.00 0.00 H new ATOM 0 HE1 PHE A 14 24.835 29.811 34.908 1.00 0.00 H new ATOM 0 HE2 PHE A 14 23.316 28.968 38.842 1.00 0.00 H new ATOM 0 HZ PHE A 14 25.142 29.795 37.372 1.00 0.00 H new ATOM 223 N GLY A 15 18.774 25.015 33.973 1.00 0.00 N ATOM 224 CA GLY A 15 17.450 24.371 33.921 1.00 0.00 C ATOM 225 C GLY A 15 16.281 25.327 33.623 1.00 0.00 C ATOM 226 O GLY A 15 15.117 24.952 33.785 1.00 0.00 O ATOM 0 H GLY A 15 19.375 24.770 33.186 1.00 0.00 H new ATOM 0 HA2 GLY A 15 17.469 23.593 33.158 1.00 0.00 H new ATOM 0 HA3 GLY A 15 17.264 23.877 34.875 1.00 0.00 H new ATOM 230 N LYS A 16 16.584 26.565 33.206 1.00 0.00 N ATOM 231 CA LYS A 16 15.628 27.589 32.753 1.00 0.00 C ATOM 232 C LYS A 16 15.072 27.289 31.342 1.00 0.00 C ATOM 233 O LYS A 16 15.797 26.697 30.539 1.00 0.00 O ATOM 234 CB LYS A 16 16.343 28.955 32.720 1.00 0.00 C ATOM 235 CG LYS A 16 16.629 29.621 34.075 1.00 0.00 C ATOM 236 CD LYS A 16 15.373 29.788 34.947 1.00 0.00 C ATOM 237 CE LYS A 16 15.339 31.102 35.739 1.00 0.00 C ATOM 238 NZ LYS A 16 14.602 32.180 35.033 1.00 0.00 N ATOM 0 H LYS A 16 17.548 26.896 33.173 1.00 0.00 H new ATOM 0 HA LYS A 16 14.790 27.593 33.450 1.00 0.00 H new ATOM 0 HB2 LYS A 16 17.291 28.830 32.196 1.00 0.00 H new ATOM 0 HB3 LYS A 16 15.739 29.640 32.126 1.00 0.00 H new ATOM 0 HG2 LYS A 16 17.363 29.025 34.617 1.00 0.00 H new ATOM 0 HG3 LYS A 16 17.077 30.600 33.904 1.00 0.00 H new ATOM 0 HD2 LYS A 16 14.490 29.736 34.310 1.00 0.00 H new ATOM 0 HD3 LYS A 16 15.313 28.953 35.644 1.00 0.00 H new ATOM 0 HE2 LYS A 16 14.874 30.925 36.709 1.00 0.00 H new ATOM 0 HE3 LYS A 16 16.360 31.432 35.931 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 14.611 33.043 35.613 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 15.059 32.372 34.119 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 13.619 31.881 34.872 1.00 0.00 H new ATOM 252 N PRO A 17 13.861 27.766 30.989 1.00 0.00 N ATOM 253 CA PRO A 17 13.233 27.561 29.679 1.00 0.00 C ATOM 254 C PRO A 17 13.910 28.388 28.568 1.00 0.00 C ATOM 255 O PRO A 17 13.530 29.530 28.304 1.00 0.00 O ATOM 256 CB PRO A 17 11.758 27.932 29.883 1.00 0.00 C ATOM 257 CG PRO A 17 11.808 29.003 30.971 1.00 0.00 C ATOM 258 CD PRO A 17 12.962 28.527 31.853 1.00 0.00 C ATOM 0 HA PRO A 17 13.338 26.532 29.337 1.00 0.00 H new ATOM 0 HB2 PRO A 17 11.309 28.312 28.965 1.00 0.00 H new ATOM 0 HB3 PRO A 17 11.167 27.071 30.194 1.00 0.00 H new ATOM 0 HG2 PRO A 17 11.996 29.993 30.557 1.00 0.00 H new ATOM 0 HG3 PRO A 17 10.871 29.062 31.525 1.00 0.00 H new ATOM 0 HD2 PRO A 17 13.481 29.374 32.302 1.00 0.00 H new ATOM 0 HD3 PRO A 17 12.594 27.908 32.671 1.00 0.00 H new ATOM 266 N PHE A 18 14.937 27.819 27.925 1.00 0.00 N ATOM 267 CA PHE A 18 15.731 28.441 26.847 1.00 0.00 C ATOM 268 C PHE A 18 16.422 29.773 27.245 1.00 0.00 C ATOM 269 O PHE A 18 16.761 30.585 26.381 1.00 0.00 O ATOM 270 CB PHE A 18 14.832 28.523 25.592 1.00 0.00 C ATOM 271 CG PHE A 18 15.517 28.729 24.252 1.00 0.00 C ATOM 272 CD1 PHE A 18 16.363 27.735 23.723 1.00 0.00 C ATOM 273 CD2 PHE A 18 15.245 29.883 23.491 1.00 0.00 C ATOM 274 CE1 PHE A 18 16.929 27.895 22.445 1.00 0.00 C ATOM 275 CE2 PHE A 18 15.818 30.049 22.217 1.00 0.00 C ATOM 276 CZ PHE A 18 16.655 29.050 21.691 1.00 0.00 C ATOM 0 H PHE A 18 15.254 26.875 28.147 1.00 0.00 H new ATOM 0 HA PHE A 18 16.594 27.814 26.623 1.00 0.00 H new ATOM 0 HB2 PHE A 18 14.250 27.603 25.534 1.00 0.00 H new ATOM 0 HB3 PHE A 18 14.125 29.339 25.737 1.00 0.00 H new ATOM 0 HD1 PHE A 18 16.578 26.848 24.300 1.00 0.00 H new ATOM 0 HD2 PHE A 18 14.592 30.646 23.889 1.00 0.00 H new ATOM 0 HE1 PHE A 18 17.575 27.129 22.042 1.00 0.00 H new ATOM 0 HE2 PHE A 18 15.615 30.942 21.644 1.00 0.00 H new ATOM 0 HZ PHE A 18 17.087 29.169 20.709 1.00 0.00 H new ATOM 286 N VAL A 19 16.617 30.020 28.553 1.00 0.00 N ATOM 287 CA VAL A 19 17.100 31.290 29.155 1.00 0.00 C ATOM 288 C VAL A 19 18.039 31.064 30.361 1.00 0.00 C ATOM 289 O VAL A 19 17.876 31.657 31.430 1.00 0.00 O ATOM 290 CB VAL A 19 15.945 32.273 29.497 1.00 0.00 C ATOM 291 CG1 VAL A 19 15.210 32.737 28.237 1.00 0.00 C ATOM 292 CG2 VAL A 19 14.908 31.732 30.490 1.00 0.00 C ATOM 0 H VAL A 19 16.435 29.308 29.260 1.00 0.00 H new ATOM 0 HA VAL A 19 17.699 31.769 28.380 1.00 0.00 H new ATOM 0 HB VAL A 19 16.451 33.108 29.982 1.00 0.00 H new ATOM 0 HG11 VAL A 19 14.409 33.423 28.514 1.00 0.00 H new ATOM 0 HG12 VAL A 19 15.910 33.246 27.574 1.00 0.00 H new ATOM 0 HG13 VAL A 19 14.787 31.874 27.724 1.00 0.00 H new ATOM 0 HG21 VAL A 19 14.143 32.489 30.666 1.00 0.00 H new ATOM 0 HG22 VAL A 19 14.444 30.835 30.079 1.00 0.00 H new ATOM 0 HG23 VAL A 19 15.399 31.487 31.432 1.00 0.00 H new ATOM 302 N PHE A 20 19.011 30.153 30.214 1.00 0.00 N ATOM 303 CA PHE A 20 20.088 29.903 31.194 1.00 0.00 C ATOM 304 C PHE A 20 20.779 31.171 31.728 1.00 0.00 C ATOM 305 O PHE A 20 21.172 31.158 32.911 1.00 0.00 O ATOM 306 CB PHE A 20 21.100 28.901 30.611 1.00 0.00 C ATOM 307 CG PHE A 20 21.814 29.359 29.349 1.00 0.00 C ATOM 308 CD1 PHE A 20 22.902 30.251 29.431 1.00 0.00 C ATOM 309 CD2 PHE A 20 21.386 28.904 28.087 1.00 0.00 C ATOM 310 CE1 PHE A 20 23.530 30.714 28.263 1.00 0.00 C ATOM 311 CE2 PHE A 20 22.033 29.350 26.921 1.00 0.00 C ATOM 312 CZ PHE A 20 23.097 30.262 27.005 1.00 0.00 C ATOM 313 OXT PHE A 20 20.942 32.156 30.963 1.00 0.00 O ATOM 0 H PHE A 20 19.076 29.553 29.392 1.00 0.00 H new ATOM 0 HA PHE A 20 19.611 29.471 32.073 1.00 0.00 H new ATOM 0 HB2 PHE A 20 21.848 28.681 31.372 1.00 0.00 H new ATOM 0 HB3 PHE A 20 20.580 27.968 30.396 1.00 0.00 H new ATOM 0 HD1 PHE A 20 23.255 30.580 30.397 1.00 0.00 H new ATOM 0 HD2 PHE A 20 20.560 28.212 28.015 1.00 0.00 H new ATOM 0 HE1 PHE A 20 24.346 31.418 28.332 1.00 0.00 H new ATOM 0 HE2 PHE A 20 21.710 28.989 25.956 1.00 0.00 H new ATOM 0 HZ PHE A 20 23.581 30.615 26.106 1.00 0.00 H new TER 323 PHE A 20