USER MOD reduce.3.24.130724 H: found=0, std=0, add=259, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 263 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 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= -0.362 X(o=-0.36,f=-0.36) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 GLN : amide:sc= -0.636 K(o=-0.64,f=-6.3!) USER MOD Single : A 19 THR OG1 : rot 180:sc= -0.982 USER MOD Single : A 22 TYR OH : rot 180:sc= -0.0948 USER MOD Single : B 8 TYR OH : rot 180:sc= 0 USER MOD Single : B 10 TYR OH : rot 180:sc= 0 USER MOD Single : B 11 ASN : amide:sc= -0.0225 K(o=-0.023,f=-0.87) USER MOD Single : B 18 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 19 THR OG1 : rot -102:sc= -0.819 USER MOD ----------------------------------------------------------------- ATOM 76 N ILE A 5 -6.851 -7.961 -7.449 1.00 0.00 N ATOM 77 CA ILE A 5 -8.155 -7.266 -7.654 1.00 0.00 C ATOM 78 C ILE A 5 -7.928 -5.757 -7.785 1.00 0.00 C ATOM 79 O ILE A 5 -7.407 -5.119 -6.893 1.00 0.00 O ATOM 80 CB ILE A 5 -8.977 -7.588 -6.403 1.00 0.00 C ATOM 81 CG1 ILE A 5 -10.449 -7.259 -6.661 1.00 0.00 C ATOM 82 CG2 ILE A 5 -8.469 -6.758 -5.222 1.00 0.00 C ATOM 83 CD1 ILE A 5 -10.600 -5.758 -6.919 1.00 0.00 C ATOM 0 HA ILE A 5 -8.663 -7.589 -8.563 1.00 0.00 H new ATOM 0 HB ILE A 5 -8.875 -8.648 -6.169 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -10.814 -7.824 -7.518 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -11.054 -7.554 -5.804 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -9.057 -6.991 -4.334 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -7.421 -6.994 -5.035 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -8.566 -5.697 -5.454 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -11.649 -5.524 -7.103 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -10.251 -5.202 -6.048 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -10.008 -5.477 -7.790 1.00 0.00 H new ATOM 95 N ILE A 6 -8.310 -5.185 -8.894 1.00 0.00 N ATOM 96 CA ILE A 6 -8.109 -3.718 -9.082 1.00 0.00 C ATOM 97 C ILE A 6 -9.251 -2.932 -8.432 1.00 0.00 C ATOM 98 O ILE A 6 -10.317 -3.457 -8.179 1.00 0.00 O ATOM 99 CB ILE A 6 -8.106 -3.511 -10.596 1.00 0.00 C ATOM 100 CG1 ILE A 6 -7.009 -4.373 -11.226 1.00 0.00 C ATOM 101 CG2 ILE A 6 -7.839 -2.038 -10.910 1.00 0.00 C ATOM 102 CD1 ILE A 6 -7.262 -4.503 -12.729 1.00 0.00 C ATOM 0 H ILE A 6 -8.752 -5.667 -9.677 1.00 0.00 H new ATOM 0 HA ILE A 6 -7.186 -3.367 -8.620 1.00 0.00 H new ATOM 0 HB ILE A 6 -9.075 -3.799 -11.004 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -6.032 -3.924 -11.049 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -6.995 -5.359 -10.762 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -7.837 -1.891 -11.990 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -8.619 -1.423 -10.461 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -6.870 -1.749 -10.503 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -6.481 -5.117 -13.178 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -8.232 -4.971 -12.896 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -7.254 -3.514 -13.186 1.00 0.00 H new ATOM 114 N ARG A 7 -9.033 -1.673 -8.162 1.00 0.00 N ATOM 115 CA ARG A 7 -10.101 -0.846 -7.531 1.00 0.00 C ATOM 116 C ARG A 7 -9.548 0.537 -7.177 1.00 0.00 C ATOM 117 O ARG A 7 -8.819 0.698 -6.219 1.00 0.00 O ATOM 118 CB ARG A 7 -10.495 -1.607 -6.265 1.00 0.00 C ATOM 119 CG ARG A 7 -11.972 -1.998 -6.343 1.00 0.00 C ATOM 120 CD ARG A 7 -12.818 -0.749 -6.599 1.00 0.00 C ATOM 121 NE ARG A 7 -13.364 -0.374 -5.265 1.00 0.00 N ATOM 122 CZ ARG A 7 -14.161 0.653 -5.152 1.00 0.00 C ATOM 123 NH1 ARG A 7 -13.870 1.775 -5.751 1.00 0.00 N ATOM 124 NH2 ARG A 7 -15.251 0.556 -4.439 1.00 0.00 N ATOM 0 H ARG A 7 -8.160 -1.181 -8.352 1.00 0.00 H new ATOM 0 HA ARG A 7 -10.953 -0.691 -8.192 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -9.877 -2.498 -6.157 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -10.318 -0.988 -5.386 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -12.125 -2.724 -7.142 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -12.282 -2.476 -5.414 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -12.216 0.056 -7.020 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -13.619 -0.953 -7.310 1.00 0.00 H new ATOM 0 HE ARG A 7 -13.115 -0.920 -4.440 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -13.019 1.850 -6.308 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -14.494 2.577 -5.662 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -15.478 -0.322 -3.971 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -15.875 1.358 -4.350 1.00 0.00 H new ATOM 138 N TYR A 8 -9.882 1.537 -7.948 1.00 0.00 N ATOM 139 CA TYR A 8 -9.366 2.906 -7.658 1.00 0.00 C ATOM 140 C TYR A 8 -10.519 3.910 -7.586 1.00 0.00 C ATOM 141 O TYR A 8 -11.669 3.567 -7.770 1.00 0.00 O ATOM 142 CB TYR A 8 -8.444 3.236 -8.831 1.00 0.00 C ATOM 143 CG TYR A 8 -9.217 3.133 -10.123 1.00 0.00 C ATOM 144 CD1 TYR A 8 -9.289 1.910 -10.801 1.00 0.00 C ATOM 145 CD2 TYR A 8 -9.863 4.261 -10.645 1.00 0.00 C ATOM 146 CE1 TYR A 8 -10.007 1.815 -11.999 1.00 0.00 C ATOM 147 CE2 TYR A 8 -10.579 4.166 -11.843 1.00 0.00 C ATOM 148 CZ TYR A 8 -10.652 2.943 -12.520 1.00 0.00 C ATOM 149 OH TYR A 8 -11.360 2.849 -13.701 1.00 0.00 O ATOM 0 H TYR A 8 -10.489 1.465 -8.765 1.00 0.00 H new ATOM 0 HA TYR A 8 -8.847 2.954 -6.701 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -8.038 4.241 -8.717 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -7.597 2.550 -8.846 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -8.791 1.040 -10.400 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -9.808 5.204 -10.122 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -10.063 0.871 -12.521 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -11.076 5.036 -12.246 1.00 0.00 H new ATOM 0 HH TYR A 8 -11.747 3.722 -13.921 1.00 0.00 H new ATOM 159 N PHE A 9 -10.214 5.152 -7.322 1.00 0.00 N ATOM 160 CA PHE A 9 -11.285 6.186 -7.240 1.00 0.00 C ATOM 161 C PHE A 9 -10.930 7.378 -8.133 1.00 0.00 C ATOM 162 O PHE A 9 -9.994 8.107 -7.868 1.00 0.00 O ATOM 163 CB PHE A 9 -11.319 6.607 -5.770 1.00 0.00 C ATOM 164 CG PHE A 9 -11.299 5.377 -4.894 1.00 0.00 C ATOM 165 CD1 PHE A 9 -12.446 4.585 -4.774 1.00 0.00 C ATOM 166 CD2 PHE A 9 -10.132 5.028 -4.203 1.00 0.00 C ATOM 167 CE1 PHE A 9 -12.428 3.445 -3.962 1.00 0.00 C ATOM 168 CE2 PHE A 9 -10.113 3.889 -3.392 1.00 0.00 C ATOM 169 CZ PHE A 9 -11.261 3.096 -3.271 1.00 0.00 C ATOM 0 H PHE A 9 -9.267 5.496 -7.159 1.00 0.00 H new ATOM 0 HA PHE A 9 -12.252 5.811 -7.576 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -10.463 7.242 -5.543 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -12.215 7.195 -5.570 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -13.346 4.853 -5.308 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -9.246 5.639 -4.297 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -13.314 2.835 -3.868 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -9.213 3.621 -2.859 1.00 0.00 H new ATOM 0 HZ PHE A 9 -11.246 2.216 -2.645 1.00 0.00 H new ATOM 179 N TYR A 10 -11.666 7.579 -9.191 1.00 0.00 N ATOM 180 CA TYR A 10 -11.366 8.721 -10.103 1.00 0.00 C ATOM 181 C TYR A 10 -11.688 10.051 -9.418 1.00 0.00 C ATOM 182 O TYR A 10 -12.683 10.185 -8.733 1.00 0.00 O ATOM 183 CB TYR A 10 -12.272 8.509 -11.315 1.00 0.00 C ATOM 184 CG TYR A 10 -11.659 9.176 -12.523 1.00 0.00 C ATOM 185 CD1 TYR A 10 -10.619 8.547 -13.217 1.00 0.00 C ATOM 186 CD2 TYR A 10 -12.131 10.424 -12.948 1.00 0.00 C ATOM 187 CE1 TYR A 10 -10.050 9.166 -14.337 1.00 0.00 C ATOM 188 CE2 TYR A 10 -11.563 11.043 -14.068 1.00 0.00 C ATOM 189 CZ TYR A 10 -10.522 10.413 -14.762 1.00 0.00 C ATOM 190 OH TYR A 10 -9.961 11.023 -15.866 1.00 0.00 O ATOM 0 H TYR A 10 -12.462 7.003 -9.464 1.00 0.00 H new ATOM 0 HA TYR A 10 -10.313 8.758 -10.382 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -12.404 7.443 -11.502 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -13.261 8.923 -11.120 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -10.255 7.584 -12.889 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -12.933 10.909 -12.412 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -9.247 8.681 -14.873 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -11.927 12.005 -14.397 1.00 0.00 H new ATOM 0 HH TYR A 10 -10.405 11.882 -16.026 1.00 0.00 H new ATOM 200 N ASN A 11 -10.853 11.038 -9.601 1.00 0.00 N ATOM 201 CA ASN A 11 -11.107 12.363 -8.966 1.00 0.00 C ATOM 202 C ASN A 11 -10.622 13.487 -9.886 1.00 0.00 C ATOM 203 O ASN A 11 -9.614 14.117 -9.635 1.00 0.00 O ATOM 204 CB ASN A 11 -10.299 12.344 -7.668 1.00 0.00 C ATOM 205 CG ASN A 11 -11.034 11.507 -6.620 1.00 0.00 C ATOM 206 OD1 ASN A 11 -12.067 11.908 -6.122 1.00 0.00 O ATOM 207 ND2 ASN A 11 -10.543 10.353 -6.263 1.00 0.00 N ATOM 0 H ASN A 11 -10.004 10.984 -10.164 1.00 0.00 H new ATOM 0 HA ASN A 11 -12.167 12.537 -8.780 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -9.308 11.929 -7.850 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -10.156 13.361 -7.302 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -11.026 9.787 -5.566 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -9.676 10.016 -6.681 1.00 0.00 H new ATOM 214 N ALA A 12 -11.332 13.739 -10.952 1.00 0.00 N ATOM 215 CA ALA A 12 -10.912 14.819 -11.892 1.00 0.00 C ATOM 216 C ALA A 12 -10.737 16.142 -11.140 1.00 0.00 C ATOM 217 O ALA A 12 -9.866 16.931 -11.450 1.00 0.00 O ATOM 218 CB ALA A 12 -12.051 14.926 -12.905 1.00 0.00 C ATOM 0 H ALA A 12 -12.185 13.244 -11.213 1.00 0.00 H new ATOM 0 HA ALA A 12 -9.958 14.600 -12.371 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -11.818 15.702 -13.634 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -12.173 13.972 -13.417 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -12.976 15.181 -12.387 1.00 0.00 H new ATOM 224 N LYS A 13 -11.552 16.389 -10.153 1.00 0.00 N ATOM 225 CA LYS A 13 -11.425 17.659 -9.384 1.00 0.00 C ATOM 226 C LYS A 13 -9.963 17.874 -9.002 1.00 0.00 C ATOM 227 O LYS A 13 -9.235 18.585 -9.664 1.00 0.00 O ATOM 228 CB LYS A 13 -12.287 17.461 -8.136 1.00 0.00 C ATOM 229 CG LYS A 13 -13.676 18.054 -8.375 1.00 0.00 C ATOM 230 CD LYS A 13 -14.561 17.019 -9.073 1.00 0.00 C ATOM 231 CE LYS A 13 -14.591 17.304 -10.577 1.00 0.00 C ATOM 232 NZ LYS A 13 -15.240 16.107 -11.182 1.00 0.00 N ATOM 0 H LYS A 13 -12.300 15.767 -9.845 1.00 0.00 H new ATOM 0 HA LYS A 13 -11.745 18.531 -9.954 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -12.369 16.399 -7.902 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -11.818 17.941 -7.277 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -14.124 18.351 -7.427 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -13.599 18.953 -8.986 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -14.178 16.015 -8.890 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -15.571 17.054 -8.665 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -15.154 18.211 -10.796 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -13.585 17.450 -10.971 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -15.297 16.227 -12.213 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -14.678 15.260 -10.963 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -16.198 15.998 -10.793 1.00 0.00 H new ATOM 246 N ASP A 14 -9.522 17.247 -7.948 1.00 0.00 N ATOM 247 CA ASP A 14 -8.101 17.400 -7.540 1.00 0.00 C ATOM 248 C ASP A 14 -7.213 16.580 -8.478 1.00 0.00 C ATOM 249 O ASP A 14 -6.004 16.563 -8.349 1.00 0.00 O ATOM 250 CB ASP A 14 -8.034 16.851 -6.115 1.00 0.00 C ATOM 251 CG ASP A 14 -8.266 15.340 -6.138 1.00 0.00 C ATOM 252 OD1 ASP A 14 -8.700 14.843 -7.164 1.00 0.00 O ATOM 253 OD2 ASP A 14 -8.007 14.704 -5.129 1.00 0.00 O ATOM 0 H ASP A 14 -10.083 16.637 -7.354 1.00 0.00 H new ATOM 0 HA ASP A 14 -7.757 18.433 -7.586 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -7.062 17.074 -5.674 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -8.786 17.335 -5.492 1.00 0.00 H new ATOM 258 N GLY A 15 -7.804 15.896 -9.425 1.00 0.00 N ATOM 259 CA GLY A 15 -6.992 15.076 -10.369 1.00 0.00 C ATOM 260 C GLY A 15 -6.236 14.000 -9.589 1.00 0.00 C ATOM 261 O GLY A 15 -5.123 13.644 -9.923 1.00 0.00 O ATOM 0 H GLY A 15 -8.811 15.871 -9.584 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -7.639 14.613 -11.114 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -6.289 15.712 -10.907 1.00 0.00 H new ATOM 265 N LEU A 16 -6.831 13.479 -8.551 1.00 0.00 N ATOM 266 CA LEU A 16 -6.146 12.425 -7.748 1.00 0.00 C ATOM 267 C LEU A 16 -6.785 11.059 -8.013 1.00 0.00 C ATOM 268 O LEU A 16 -7.622 10.599 -7.262 1.00 0.00 O ATOM 269 CB LEU A 16 -6.352 12.841 -6.291 1.00 0.00 C ATOM 270 CG LEU A 16 -5.543 11.920 -5.377 1.00 0.00 C ATOM 271 CD1 LEU A 16 -4.393 12.708 -4.747 1.00 0.00 C ATOM 272 CD2 LEU A 16 -6.451 11.375 -4.273 1.00 0.00 C ATOM 0 H LEU A 16 -7.762 13.737 -8.224 1.00 0.00 H new ATOM 0 HA LEU A 16 -5.089 12.335 -8.000 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -6.040 13.876 -6.150 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -7.410 12.789 -6.033 1.00 0.00 H new ATOM 0 HG LEU A 16 -5.140 11.092 -5.960 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -3.816 12.052 -4.095 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -3.746 13.099 -5.533 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -4.796 13.536 -4.163 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -5.876 10.718 -3.620 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -6.853 12.204 -3.691 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -7.272 10.814 -4.721 1.00 0.00 H new ATOM 297 N GLN A 18 -6.383 8.133 -7.230 1.00 0.00 N ATOM 298 CA GLN A 18 -5.759 7.112 -6.339 1.00 0.00 C ATOM 299 C GLN A 18 -6.235 5.710 -6.727 1.00 0.00 C ATOM 300 O GLN A 18 -7.394 5.500 -7.029 1.00 0.00 O ATOM 301 CB GLN A 18 -6.234 7.470 -4.931 1.00 0.00 C ATOM 302 CG GLN A 18 -5.364 6.751 -3.899 1.00 0.00 C ATOM 303 CD GLN A 18 -6.133 5.561 -3.323 1.00 0.00 C ATOM 304 OE1 GLN A 18 -6.688 4.769 -4.057 1.00 0.00 O ATOM 305 NE2 GLN A 18 -6.190 5.401 -2.029 1.00 0.00 N ATOM 0 HA GLN A 18 -4.671 7.109 -6.413 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -6.179 8.548 -4.781 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -7.278 7.184 -4.804 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -4.439 6.409 -4.363 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -5.085 7.438 -3.100 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -5.724 6.066 -1.412 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -6.701 4.611 -1.635 1.00 0.00 H new ATOM 314 N THR A 19 -5.353 4.749 -6.718 1.00 0.00 N ATOM 315 CA THR A 19 -5.759 3.361 -7.086 1.00 0.00 C ATOM 316 C THR A 19 -5.204 2.360 -6.070 1.00 0.00 C ATOM 317 O THR A 19 -4.177 2.583 -5.462 1.00 0.00 O ATOM 318 CB THR A 19 -5.147 3.121 -8.467 1.00 0.00 C ATOM 319 OG1 THR A 19 -5.764 3.985 -9.413 1.00 0.00 O ATOM 320 CG2 THR A 19 -5.370 1.666 -8.880 1.00 0.00 C ATOM 0 H THR A 19 -4.370 4.863 -6.472 1.00 0.00 H new ATOM 0 HA THR A 19 -6.842 3.236 -7.094 1.00 0.00 H new ATOM 0 HB THR A 19 -4.077 3.325 -8.432 1.00 0.00 H new ATOM 0 HG1 THR A 19 -5.372 3.834 -10.298 1.00 0.00 H new ATOM 0 HG21 THR A 19 -4.934 1.496 -9.864 1.00 0.00 H new ATOM 0 HG22 THR A 19 -4.896 1.005 -8.154 1.00 0.00 H new ATOM 0 HG23 THR A 19 -6.439 1.458 -8.917 1.00 0.00 H new ATOM 328 N PHE A 20 -5.877 1.257 -5.884 1.00 0.00 N ATOM 329 CA PHE A 20 -5.387 0.243 -4.907 1.00 0.00 C ATOM 330 C PHE A 20 -5.803 -1.162 -5.347 1.00 0.00 C ATOM 331 O PHE A 20 -6.920 -1.588 -5.124 1.00 0.00 O ATOM 332 CB PHE A 20 -6.055 0.613 -3.583 1.00 0.00 C ATOM 333 CG PHE A 20 -5.063 0.449 -2.456 1.00 0.00 C ATOM 334 CD1 PHE A 20 -4.497 -0.806 -2.199 1.00 0.00 C ATOM 335 CD2 PHE A 20 -4.710 1.551 -1.669 1.00 0.00 C ATOM 336 CE1 PHE A 20 -3.577 -0.957 -1.154 1.00 0.00 C ATOM 337 CE2 PHE A 20 -3.790 1.400 -0.624 1.00 0.00 C ATOM 338 CZ PHE A 20 -3.224 0.144 -0.367 1.00 0.00 C ATOM 0 H PHE A 20 -6.743 1.014 -6.365 1.00 0.00 H new ATOM 0 HA PHE A 20 -4.300 0.239 -4.827 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -6.414 1.642 -3.619 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -6.924 -0.022 -3.412 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -4.770 -1.657 -2.806 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -5.147 2.518 -1.868 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -3.140 -1.924 -0.956 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -3.517 2.250 -0.017 1.00 0.00 H new ATOM 0 HZ PHE A 20 -2.515 0.026 0.439 1.00 0.00 H new ATOM 348 N VAL A 21 -4.913 -1.887 -5.968 1.00 0.00 N ATOM 349 CA VAL A 21 -5.255 -3.265 -6.419 1.00 0.00 C ATOM 350 C VAL A 21 -4.744 -4.291 -5.406 1.00 0.00 C ATOM 351 O VAL A 21 -5.487 -4.798 -4.589 1.00 0.00 O ATOM 352 CB VAL A 21 -4.550 -3.428 -7.766 1.00 0.00 C ATOM 353 CG1 VAL A 21 -4.831 -4.823 -8.326 1.00 0.00 C ATOM 354 CG2 VAL A 21 -5.071 -2.373 -8.743 1.00 0.00 C ATOM 0 H VAL A 21 -3.963 -1.584 -6.182 1.00 0.00 H new ATOM 0 HA VAL A 21 -6.330 -3.420 -6.507 1.00 0.00 H new ATOM 0 HB VAL A 21 -3.476 -3.302 -7.631 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -4.328 -4.938 -9.286 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -4.461 -5.576 -7.630 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -5.905 -4.951 -8.462 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -4.569 -2.488 -9.704 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -6.145 -2.500 -8.877 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -4.870 -1.378 -8.345 1.00 0.00 H new ATOM 364 N TYR A 22 -3.480 -4.592 -5.452 1.00 0.00 N ATOM 365 CA TYR A 22 -2.902 -5.582 -4.492 1.00 0.00 C ATOM 366 C TYR A 22 -3.416 -6.990 -4.805 1.00 0.00 C ATOM 367 O TYR A 22 -4.597 -7.263 -4.719 1.00 0.00 O ATOM 368 CB TYR A 22 -3.387 -5.127 -3.113 1.00 0.00 C ATOM 369 CG TYR A 22 -2.359 -5.489 -2.067 1.00 0.00 C ATOM 370 CD1 TYR A 22 -1.982 -6.825 -1.891 1.00 0.00 C ATOM 371 CD2 TYR A 22 -1.789 -4.489 -1.269 1.00 0.00 C ATOM 372 CE1 TYR A 22 -1.035 -7.162 -0.916 1.00 0.00 C ATOM 373 CE2 TYR A 22 -0.843 -4.827 -0.294 1.00 0.00 C ATOM 374 CZ TYR A 22 -0.465 -6.163 -0.118 1.00 0.00 C ATOM 375 OH TYR A 22 0.468 -6.495 0.843 1.00 0.00 O ATOM 0 H TYR A 22 -2.814 -4.195 -6.115 1.00 0.00 H new ATOM 0 HA TYR A 22 -1.814 -5.624 -4.549 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -3.556 -4.050 -3.113 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -4.341 -5.599 -2.878 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -2.421 -7.596 -2.507 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -2.079 -3.458 -1.406 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -0.744 -8.193 -0.780 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -0.405 -4.056 0.323 1.00 0.00 H new ATOM 0 HH TYR A 22 0.763 -5.684 1.306 1.00 0.00 H new ATOM 385 N GLY A 23 -2.538 -7.885 -5.169 1.00 0.00 N ATOM 386 CA GLY A 23 -2.976 -9.273 -5.487 1.00 0.00 C ATOM 387 C GLY A 23 -2.499 -10.225 -4.389 1.00 0.00 C ATOM 388 O GLY A 23 -1.347 -10.607 -4.343 1.00 0.00 O ATOM 0 H GLY A 23 -1.536 -7.714 -5.260 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -4.062 -9.312 -5.570 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -2.571 -9.581 -6.451 1.00 0.00 H new ATOM 454 N ARG B 4 2.734 -10.184 -3.701 1.00 0.00 N ATOM 455 CA ARG B 4 2.736 -9.335 -4.928 1.00 0.00 C ATOM 456 C ARG B 4 1.576 -8.336 -4.888 1.00 0.00 C ATOM 457 O ARG B 4 0.439 -8.678 -5.153 1.00 0.00 O ATOM 458 CB ARG B 4 2.561 -10.314 -6.091 1.00 0.00 C ATOM 459 CG ARG B 4 3.777 -11.240 -6.169 1.00 0.00 C ATOM 460 CD ARG B 4 4.903 -10.545 -6.940 1.00 0.00 C ATOM 461 NE ARG B 4 4.331 -10.264 -8.286 1.00 0.00 N ATOM 462 CZ ARG B 4 4.999 -9.536 -9.140 1.00 0.00 C ATOM 463 NH1 ARG B 4 6.304 -9.534 -9.114 1.00 0.00 N ATOM 464 NH2 ARG B 4 4.363 -8.810 -10.018 1.00 0.00 N ATOM 0 HA ARG B 4 3.652 -8.751 -5.021 1.00 0.00 H new ATOM 0 HB2 ARG B 4 1.653 -10.901 -5.953 1.00 0.00 H new ATOM 0 HB3 ARG B 4 2.447 -9.767 -7.027 1.00 0.00 H new ATOM 0 HG2 ARG B 4 4.115 -11.498 -5.165 1.00 0.00 H new ATOM 0 HG3 ARG B 4 3.506 -12.173 -6.664 1.00 0.00 H new ATOM 0 HD2 ARG B 4 5.213 -9.626 -6.443 1.00 0.00 H new ATOM 0 HD3 ARG B 4 5.785 -11.182 -7.011 1.00 0.00 H new ATOM 0 HE ARG B 4 3.418 -10.640 -8.541 1.00 0.00 H new ATOM 0 HH11 ARG B 4 6.801 -10.101 -8.427 1.00 0.00 H new ATOM 0 HH12 ARG B 4 6.827 -8.966 -9.781 1.00 0.00 H new ATOM 0 HH21 ARG B 4 3.343 -8.811 -10.038 1.00 0.00 H new ATOM 0 HH22 ARG B 4 4.886 -8.242 -10.685 1.00 0.00 H new ATOM 478 N ILE B 5 1.854 -7.104 -4.566 1.00 0.00 N ATOM 479 CA ILE B 5 0.766 -6.084 -4.518 1.00 0.00 C ATOM 480 C ILE B 5 0.983 -5.063 -5.642 1.00 0.00 C ATOM 481 O ILE B 5 1.986 -5.092 -6.328 1.00 0.00 O ATOM 482 CB ILE B 5 0.844 -5.427 -3.117 1.00 0.00 C ATOM 483 CG1 ILE B 5 1.601 -4.096 -3.181 1.00 0.00 C ATOM 484 CG2 ILE B 5 1.556 -6.355 -2.124 1.00 0.00 C ATOM 485 CD1 ILE B 5 3.040 -4.350 -3.619 1.00 0.00 C ATOM 0 H ILE B 5 2.785 -6.758 -4.334 1.00 0.00 H new ATOM 0 HA ILE B 5 -0.222 -6.520 -4.667 1.00 0.00 H new ATOM 0 HB ILE B 5 -0.177 -5.247 -2.781 1.00 0.00 H new ATOM 0 HG12 ILE B 5 1.110 -3.420 -3.881 1.00 0.00 H new ATOM 0 HG13 ILE B 5 1.587 -3.610 -2.205 1.00 0.00 H new ATOM 0 HG21 ILE B 5 1.601 -5.876 -1.146 1.00 0.00 H new ATOM 0 HG22 ILE B 5 1.006 -7.293 -2.044 1.00 0.00 H new ATOM 0 HG23 ILE B 5 2.568 -6.557 -2.476 1.00 0.00 H new ATOM 0 HD11 ILE B 5 3.579 -3.404 -3.665 1.00 0.00 H new ATOM 0 HD12 ILE B 5 3.527 -5.011 -2.902 1.00 0.00 H new ATOM 0 HD13 ILE B 5 3.043 -4.817 -4.604 1.00 0.00 H new ATOM 497 N ILE B 6 0.060 -4.166 -5.840 1.00 0.00 N ATOM 498 CA ILE B 6 0.237 -3.159 -6.925 1.00 0.00 C ATOM 499 C ILE B 6 -0.834 -2.071 -6.831 1.00 0.00 C ATOM 500 O ILE B 6 -1.983 -2.338 -6.547 1.00 0.00 O ATOM 501 CB ILE B 6 0.086 -3.949 -8.224 1.00 0.00 C ATOM 502 CG1 ILE B 6 0.336 -3.023 -9.417 1.00 0.00 C ATOM 503 CG2 ILE B 6 -1.331 -4.520 -8.314 1.00 0.00 C ATOM 504 CD1 ILE B 6 0.212 -3.819 -10.717 1.00 0.00 C ATOM 0 H ILE B 6 -0.804 -4.085 -5.303 1.00 0.00 H new ATOM 0 HA ILE B 6 1.201 -2.654 -6.861 1.00 0.00 H new ATOM 0 HB ILE B 6 0.809 -4.765 -8.237 1.00 0.00 H new ATOM 0 HG12 ILE B 6 -0.382 -2.203 -9.411 1.00 0.00 H new ATOM 0 HG13 ILE B 6 1.329 -2.578 -9.344 1.00 0.00 H new ATOM 0 HG21 ILE B 6 -1.438 -5.083 -9.241 1.00 0.00 H new ATOM 0 HG22 ILE B 6 -1.512 -5.180 -7.465 1.00 0.00 H new ATOM 0 HG23 ILE B 6 -2.054 -3.704 -8.300 1.00 0.00 H new ATOM 0 HD11 ILE B 6 0.390 -3.159 -11.566 1.00 0.00 H new ATOM 0 HD12 ILE B 6 0.947 -4.624 -10.722 1.00 0.00 H new ATOM 0 HD13 ILE B 6 -0.790 -4.242 -10.790 1.00 0.00 H new ATOM 516 N ARG B 7 -0.463 -0.844 -7.076 1.00 0.00 N ATOM 517 CA ARG B 7 -1.457 0.262 -7.010 1.00 0.00 C ATOM 518 C ARG B 7 -0.832 1.562 -7.520 1.00 0.00 C ATOM 519 O ARG B 7 0.354 1.797 -7.364 1.00 0.00 O ATOM 520 CB ARG B 7 -1.832 0.385 -5.532 1.00 0.00 C ATOM 521 CG ARG B 7 -0.703 1.075 -4.765 1.00 0.00 C ATOM 522 CD ARG B 7 -1.063 2.547 -4.553 1.00 0.00 C ATOM 523 NE ARG B 7 -1.809 2.577 -3.265 1.00 0.00 N ATOM 524 CZ ARG B 7 -2.073 3.718 -2.691 1.00 0.00 C ATOM 525 NH1 ARG B 7 -1.160 4.313 -1.973 1.00 0.00 N ATOM 526 NH2 ARG B 7 -3.249 4.265 -2.834 1.00 0.00 N ATOM 0 H ARG B 7 0.486 -0.561 -7.319 1.00 0.00 H new ATOM 0 HA ARG B 7 -2.332 0.065 -7.629 1.00 0.00 H new ATOM 0 HB2 ARG B 7 -2.755 0.955 -5.428 1.00 0.00 H new ATOM 0 HB3 ARG B 7 -2.018 -0.603 -5.111 1.00 0.00 H new ATOM 0 HG2 ARG B 7 -0.548 0.584 -3.804 1.00 0.00 H new ATOM 0 HG3 ARG B 7 0.232 0.993 -5.319 1.00 0.00 H new ATOM 0 HD2 ARG B 7 -0.169 3.170 -4.507 1.00 0.00 H new ATOM 0 HD3 ARG B 7 -1.674 2.926 -5.372 1.00 0.00 H new ATOM 0 HE ARG B 7 -2.114 1.705 -2.832 1.00 0.00 H new ATOM 0 HH11 ARG B 7 -0.241 3.886 -1.861 1.00 0.00 H new ATOM 0 HH12 ARG B 7 -1.366 5.205 -1.524 1.00 0.00 H new ATOM 0 HH21 ARG B 7 -3.963 3.800 -3.395 1.00 0.00 H new ATOM 0 HH22 ARG B 7 -3.454 5.157 -2.385 1.00 0.00 H new ATOM 540 N TYR B 8 -1.626 2.405 -8.129 1.00 0.00 N ATOM 541 CA TYR B 8 -1.098 3.700 -8.657 1.00 0.00 C ATOM 542 C TYR B 8 -1.760 4.862 -7.908 1.00 0.00 C ATOM 543 O TYR B 8 -2.959 5.045 -7.973 1.00 0.00 O ATOM 544 CB TYR B 8 -1.484 3.742 -10.147 1.00 0.00 C ATOM 545 CG TYR B 8 -1.614 2.342 -10.711 1.00 0.00 C ATOM 546 CD1 TYR B 8 -0.529 1.460 -10.658 1.00 0.00 C ATOM 547 CD2 TYR B 8 -2.822 1.932 -11.287 1.00 0.00 C ATOM 548 CE1 TYR B 8 -0.652 0.167 -11.181 1.00 0.00 C ATOM 549 CE2 TYR B 8 -2.945 0.639 -11.810 1.00 0.00 C ATOM 550 CZ TYR B 8 -1.859 -0.244 -11.757 1.00 0.00 C ATOM 551 OH TYR B 8 -1.981 -1.518 -12.273 1.00 0.00 O ATOM 0 H TYR B 8 -2.622 2.252 -8.284 1.00 0.00 H new ATOM 0 HA TYR B 8 -0.019 3.784 -8.526 1.00 0.00 H new ATOM 0 HB2 TYR B 8 -2.426 4.276 -10.268 1.00 0.00 H new ATOM 0 HB3 TYR B 8 -0.730 4.295 -10.707 1.00 0.00 H new ATOM 0 HD1 TYR B 8 0.403 1.777 -10.214 1.00 0.00 H new ATOM 0 HD2 TYR B 8 -3.659 2.613 -11.328 1.00 0.00 H new ATOM 0 HE1 TYR B 8 0.186 -0.514 -11.140 1.00 0.00 H new ATOM 0 HE2 TYR B 8 -3.877 0.323 -12.254 1.00 0.00 H new ATOM 0 HH TYR B 8 -2.884 -1.640 -12.634 1.00 0.00 H new ATOM 561 N PHE B 9 -0.999 5.644 -7.187 1.00 0.00 N ATOM 562 CA PHE B 9 -1.614 6.777 -6.431 1.00 0.00 C ATOM 563 C PHE B 9 -0.622 7.941 -6.275 1.00 0.00 C ATOM 564 O PHE B 9 0.239 7.920 -5.417 1.00 0.00 O ATOM 565 CB PHE B 9 -1.970 6.173 -5.066 1.00 0.00 C ATOM 566 CG PHE B 9 -2.066 7.263 -4.024 1.00 0.00 C ATOM 567 CD1 PHE B 9 -2.995 8.298 -4.175 1.00 0.00 C ATOM 568 CD2 PHE B 9 -1.220 7.239 -2.910 1.00 0.00 C ATOM 569 CE1 PHE B 9 -3.079 9.310 -3.213 1.00 0.00 C ATOM 570 CE2 PHE B 9 -1.303 8.250 -1.946 1.00 0.00 C ATOM 571 CZ PHE B 9 -2.233 9.286 -2.096 1.00 0.00 C ATOM 0 H PHE B 9 0.012 5.549 -7.089 1.00 0.00 H new ATOM 0 HA PHE B 9 -2.483 7.193 -6.942 1.00 0.00 H new ATOM 0 HB2 PHE B 9 -2.918 5.638 -5.132 1.00 0.00 H new ATOM 0 HB3 PHE B 9 -1.213 5.445 -4.773 1.00 0.00 H new ATOM 0 HD1 PHE B 9 -3.648 8.316 -5.035 1.00 0.00 H new ATOM 0 HD2 PHE B 9 -0.503 6.440 -2.794 1.00 0.00 H new ATOM 0 HE1 PHE B 9 -3.795 10.109 -3.331 1.00 0.00 H new ATOM 0 HE2 PHE B 9 -0.650 8.231 -1.086 1.00 0.00 H new ATOM 0 HZ PHE B 9 -2.298 10.066 -1.352 1.00 0.00 H new ATOM 581 N TYR B 10 -0.746 8.965 -7.082 1.00 0.00 N ATOM 582 CA TYR B 10 0.183 10.130 -6.950 1.00 0.00 C ATOM 583 C TYR B 10 -0.599 11.375 -6.520 1.00 0.00 C ATOM 584 O TYR B 10 -0.703 11.682 -5.350 1.00 0.00 O ATOM 585 CB TYR B 10 0.793 10.348 -8.335 1.00 0.00 C ATOM 586 CG TYR B 10 1.606 11.620 -8.329 1.00 0.00 C ATOM 587 CD1 TYR B 10 2.432 11.918 -7.238 1.00 0.00 C ATOM 588 CD2 TYR B 10 1.535 12.503 -9.414 1.00 0.00 C ATOM 589 CE1 TYR B 10 3.187 13.097 -7.232 1.00 0.00 C ATOM 590 CE2 TYR B 10 2.290 13.683 -9.407 1.00 0.00 C ATOM 591 CZ TYR B 10 3.115 13.979 -8.316 1.00 0.00 C ATOM 592 OH TYR B 10 3.859 15.142 -8.309 1.00 0.00 O ATOM 0 H TYR B 10 -1.444 9.045 -7.821 1.00 0.00 H new ATOM 0 HA TYR B 10 0.953 9.945 -6.201 1.00 0.00 H new ATOM 0 HB2 TYR B 10 1.424 9.501 -8.604 1.00 0.00 H new ATOM 0 HB3 TYR B 10 0.005 10.410 -9.086 1.00 0.00 H new ATOM 0 HD1 TYR B 10 2.487 11.238 -6.401 1.00 0.00 H new ATOM 0 HD2 TYR B 10 0.898 12.274 -10.256 1.00 0.00 H new ATOM 0 HE1 TYR B 10 3.825 13.326 -6.391 1.00 0.00 H new ATOM 0 HE2 TYR B 10 2.235 14.364 -10.243 1.00 0.00 H new ATOM 0 HH TYR B 10 3.694 15.641 -9.136 1.00 0.00 H new ATOM 602 N ASN B 11 -1.147 12.091 -7.465 1.00 0.00 N ATOM 603 CA ASN B 11 -1.926 13.316 -7.123 1.00 0.00 C ATOM 604 C ASN B 11 -2.361 14.035 -8.403 1.00 0.00 C ATOM 605 O ASN B 11 -3.421 14.626 -8.464 1.00 0.00 O ATOM 606 CB ASN B 11 -0.961 14.189 -6.319 1.00 0.00 C ATOM 607 CG ASN B 11 -1.519 15.609 -6.221 1.00 0.00 C ATOM 608 OD1 ASN B 11 -2.707 15.797 -6.041 1.00 0.00 O ATOM 609 ND2 ASN B 11 -0.708 16.626 -6.333 1.00 0.00 N ATOM 0 H ASN B 11 -1.089 11.880 -8.461 1.00 0.00 H new ATOM 0 HA ASN B 11 -2.832 13.088 -6.561 1.00 0.00 H new ATOM 0 HB2 ASN B 11 -0.822 13.772 -5.322 1.00 0.00 H new ATOM 0 HB3 ASN B 11 0.018 14.204 -6.798 1.00 0.00 H new ATOM 0 HD21 ASN B 11 -1.071 17.577 -6.269 1.00 0.00 H new ATOM 0 HD22 ASN B 11 0.289 16.469 -6.484 1.00 0.00 H new ATOM 711 N GLN B 18 1.381 7.008 -8.117 1.00 0.00 N ATOM 712 CA GLN B 18 2.398 6.116 -7.462 1.00 0.00 C ATOM 713 C GLN B 18 2.146 4.647 -7.806 1.00 0.00 C ATOM 714 O GLN B 18 1.447 3.944 -7.103 1.00 0.00 O ATOM 715 CB GLN B 18 2.206 6.351 -5.961 1.00 0.00 C ATOM 716 CG GLN B 18 3.263 5.567 -5.182 1.00 0.00 C ATOM 717 CD GLN B 18 3.437 6.186 -3.794 1.00 0.00 C ATOM 718 OE1 GLN B 18 4.164 7.146 -3.630 1.00 0.00 O ATOM 719 NE2 GLN B 18 2.796 5.673 -2.779 1.00 0.00 N ATOM 0 HA GLN B 18 3.411 6.340 -7.797 1.00 0.00 H new ATOM 0 HB2 GLN B 18 2.287 7.414 -5.735 1.00 0.00 H new ATOM 0 HB3 GLN B 18 1.208 6.036 -5.658 1.00 0.00 H new ATOM 0 HG2 GLN B 18 2.963 4.523 -5.091 1.00 0.00 H new ATOM 0 HG3 GLN B 18 4.211 5.581 -5.720 1.00 0.00 H new ATOM 0 HE21 GLN B 18 2.186 4.867 -2.916 1.00 0.00 H new ATOM 0 HE22 GLN B 18 2.906 6.078 -1.849 1.00 0.00 H new ATOM 728 N THR B 19 2.699 4.185 -8.894 1.00 0.00 N ATOM 729 CA THR B 19 2.478 2.770 -9.304 1.00 0.00 C ATOM 730 C THR B 19 3.636 1.879 -8.855 1.00 0.00 C ATOM 731 O THR B 19 4.727 1.954 -9.383 1.00 0.00 O ATOM 732 CB THR B 19 2.403 2.814 -10.830 1.00 0.00 C ATOM 733 OG1 THR B 19 1.191 3.442 -11.225 1.00 0.00 O ATOM 734 CG2 THR B 19 2.448 1.390 -11.386 1.00 0.00 C ATOM 0 H THR B 19 3.296 4.728 -9.518 1.00 0.00 H new ATOM 0 HA THR B 19 1.577 2.354 -8.853 1.00 0.00 H new ATOM 0 HB THR B 19 3.249 3.380 -11.220 1.00 0.00 H new ATOM 0 HG1 THR B 19 0.546 2.760 -11.506 1.00 0.00 H new ATOM 0 HG21 THR B 19 2.394 1.422 -12.474 1.00 0.00 H new ATOM 0 HG22 THR B 19 3.379 0.910 -11.083 1.00 0.00 H new ATOM 0 HG23 THR B 19 1.603 0.821 -10.998 1.00 0.00 H new ATOM 742 N PHE B 20 3.405 1.019 -7.900 1.00 0.00 N ATOM 743 CA PHE B 20 4.502 0.111 -7.450 1.00 0.00 C ATOM 744 C PHE B 20 3.983 -1.324 -7.333 1.00 0.00 C ATOM 745 O PHE B 20 2.974 -1.583 -6.710 1.00 0.00 O ATOM 746 CB PHE B 20 4.963 0.648 -6.091 1.00 0.00 C ATOM 747 CG PHE B 20 3.811 0.671 -5.117 1.00 0.00 C ATOM 748 CD1 PHE B 20 3.445 -0.497 -4.435 1.00 0.00 C ATOM 749 CD2 PHE B 20 3.118 1.864 -4.885 1.00 0.00 C ATOM 750 CE1 PHE B 20 2.385 -0.469 -3.522 1.00 0.00 C ATOM 751 CE2 PHE B 20 2.058 1.890 -3.973 1.00 0.00 C ATOM 752 CZ PHE B 20 1.691 0.724 -3.292 1.00 0.00 C ATOM 0 H PHE B 20 2.515 0.905 -7.416 1.00 0.00 H new ATOM 0 HA PHE B 20 5.330 0.089 -8.159 1.00 0.00 H new ATOM 0 HB2 PHE B 20 5.766 0.024 -5.700 1.00 0.00 H new ATOM 0 HB3 PHE B 20 5.369 1.653 -6.208 1.00 0.00 H new ATOM 0 HD1 PHE B 20 3.980 -1.418 -4.614 1.00 0.00 H new ATOM 0 HD2 PHE B 20 3.401 2.764 -5.410 1.00 0.00 H new ATOM 0 HE1 PHE B 20 2.103 -1.368 -2.995 1.00 0.00 H new ATOM 0 HE2 PHE B 20 1.522 2.811 -3.794 1.00 0.00 H new ATOM 0 HZ PHE B 20 0.872 0.745 -2.589 1.00 0.00 H new ATOM 762 N VAL B 21 4.662 -2.256 -7.945 1.00 0.00 N ATOM 763 CA VAL B 21 4.211 -3.680 -7.891 1.00 0.00 C ATOM 764 C VAL B 21 5.125 -4.492 -6.975 1.00 0.00 C ATOM 765 O VAL B 21 5.662 -3.985 -6.010 1.00 0.00 O ATOM 766 CB VAL B 21 4.302 -4.198 -9.336 1.00 0.00 C ATOM 767 CG1 VAL B 21 3.264 -5.303 -9.547 1.00 0.00 C ATOM 768 CG2 VAL B 21 4.022 -3.061 -10.328 1.00 0.00 C ATOM 0 H VAL B 21 5.513 -2.094 -8.483 1.00 0.00 H new ATOM 0 HA VAL B 21 3.200 -3.769 -7.494 1.00 0.00 H new ATOM 0 HB VAL B 21 5.306 -4.586 -9.506 1.00 0.00 H new ATOM 0 HG11 VAL B 21 3.327 -5.671 -10.571 1.00 0.00 H new ATOM 0 HG12 VAL B 21 3.458 -6.122 -8.854 1.00 0.00 H new ATOM 0 HG13 VAL B 21 2.266 -4.904 -9.366 1.00 0.00 H new ATOM 0 HG21 VAL B 21 4.090 -3.442 -11.347 1.00 0.00 H new ATOM 0 HG22 VAL B 21 3.021 -2.665 -10.155 1.00 0.00 H new ATOM 0 HG23 VAL B 21 4.756 -2.267 -10.188 1.00 0.00 H new