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= -0.312 K(o=-0.31,f=-3.6!) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 GLN : amide:sc= -0.0731 X(o=-0.073,f=0) USER MOD Single : A 19 THR OG1 : rot 180:sc= -2.67! USER MOD Single : A 22 TYR OH : rot 180:sc= 0 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= -6.17! C(o=-6.2!,f=-6.1!) USER MOD Single : B 18 GLN : amide:sc= -0.496 X(o=-0.5,f=-0.24) USER MOD Single : B 19 THR OG1 : rot 3:sc= 0.701! USER MOD ----------------------------------------------------------------- ATOM 76 N ILE A 5 -6.991 -7.485 -11.137 1.00 0.00 N ATOM 77 CA ILE A 5 -8.223 -6.694 -10.847 1.00 0.00 C ATOM 78 C ILE A 5 -7.885 -5.204 -10.752 1.00 0.00 C ATOM 79 O ILE A 5 -6.735 -4.816 -10.793 1.00 0.00 O ATOM 80 CB ILE A 5 -8.721 -7.220 -9.501 1.00 0.00 C ATOM 81 CG1 ILE A 5 -8.994 -8.722 -9.611 1.00 0.00 C ATOM 82 CG2 ILE A 5 -10.013 -6.496 -9.115 1.00 0.00 C ATOM 83 CD1 ILE A 5 -8.462 -9.430 -8.365 1.00 0.00 C ATOM 0 HA ILE A 5 -8.976 -6.798 -11.629 1.00 0.00 H new ATOM 0 HB ILE A 5 -7.963 -7.041 -8.739 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -10.064 -8.901 -9.715 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -8.515 -9.125 -10.503 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -10.368 -6.871 -8.155 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -9.821 -5.426 -9.038 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -10.772 -6.674 -9.877 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -8.656 -10.500 -8.443 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -7.388 -9.262 -8.281 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -8.961 -9.034 -7.481 1.00 0.00 H new ATOM 95 N ILE A 6 -8.878 -4.365 -10.625 1.00 0.00 N ATOM 96 CA ILE A 6 -8.608 -2.903 -10.529 1.00 0.00 C ATOM 97 C ILE A 6 -9.598 -2.242 -9.565 1.00 0.00 C ATOM 98 O ILE A 6 -10.787 -2.211 -9.806 1.00 0.00 O ATOM 99 CB ILE A 6 -8.807 -2.369 -11.947 1.00 0.00 C ATOM 100 CG1 ILE A 6 -7.641 -2.822 -12.829 1.00 0.00 C ATOM 101 CG2 ILE A 6 -8.859 -0.840 -11.917 1.00 0.00 C ATOM 102 CD1 ILE A 6 -6.376 -2.057 -12.435 1.00 0.00 C ATOM 0 H ILE A 6 -9.862 -4.629 -10.584 1.00 0.00 H new ATOM 0 HA ILE A 6 -7.608 -2.694 -10.150 1.00 0.00 H new ATOM 0 HB ILE A 6 -9.743 -2.755 -12.352 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -7.481 -3.894 -12.716 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -7.874 -2.644 -13.879 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -9.001 -0.461 -12.929 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -9.689 -0.516 -11.289 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -7.924 -0.452 -11.512 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -5.545 -2.379 -13.063 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -6.540 -0.988 -12.571 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -6.140 -2.258 -11.390 1.00 0.00 H new ATOM 114 N ARG A 7 -9.114 -1.714 -8.473 1.00 0.00 N ATOM 115 CA ARG A 7 -10.026 -1.055 -7.494 1.00 0.00 C ATOM 116 C ARG A 7 -9.498 0.336 -7.135 1.00 0.00 C ATOM 117 O ARG A 7 -8.477 0.475 -6.491 1.00 0.00 O ATOM 118 CB ARG A 7 -10.016 -1.966 -6.266 1.00 0.00 C ATOM 119 CG ARG A 7 -10.379 -3.393 -6.683 1.00 0.00 C ATOM 120 CD ARG A 7 -9.277 -4.353 -6.231 1.00 0.00 C ATOM 121 NE ARG A 7 -9.347 -4.344 -4.744 1.00 0.00 N ATOM 122 CZ ARG A 7 -8.333 -3.912 -4.045 1.00 0.00 C ATOM 123 NH1 ARG A 7 -7.257 -4.643 -3.938 1.00 0.00 N ATOM 124 NH2 ARG A 7 -8.393 -2.751 -3.455 1.00 0.00 N ATOM 0 H ARG A 7 -8.127 -1.711 -8.217 1.00 0.00 H new ATOM 0 HA ARG A 7 -11.032 -0.920 -7.892 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -9.031 -1.952 -5.798 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -10.726 -1.601 -5.524 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -11.332 -3.682 -6.239 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -10.502 -3.447 -7.765 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -9.439 -5.355 -6.628 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -8.299 -4.025 -6.582 1.00 0.00 H new ATOM 0 HE ARG A 7 -10.188 -4.676 -4.271 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -7.209 -5.551 -4.400 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -6.464 -4.306 -3.392 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -9.233 -2.179 -3.539 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -7.600 -2.415 -2.909 1.00 0.00 H new ATOM 138 N TYR A 8 -10.182 1.367 -7.549 1.00 0.00 N ATOM 139 CA TYR A 8 -9.715 2.748 -7.232 1.00 0.00 C ATOM 140 C TYR A 8 -10.864 3.578 -6.653 1.00 0.00 C ATOM 141 O TYR A 8 -11.987 3.123 -6.562 1.00 0.00 O ATOM 142 CB TYR A 8 -9.257 3.326 -8.571 1.00 0.00 C ATOM 143 CG TYR A 8 -10.444 3.459 -9.495 1.00 0.00 C ATOM 144 CD1 TYR A 8 -10.822 2.384 -10.308 1.00 0.00 C ATOM 145 CD2 TYR A 8 -11.166 4.657 -9.538 1.00 0.00 C ATOM 146 CE1 TYR A 8 -11.922 2.506 -11.163 1.00 0.00 C ATOM 147 CE2 TYR A 8 -12.267 4.780 -10.394 1.00 0.00 C ATOM 148 CZ TYR A 8 -12.645 3.706 -11.207 1.00 0.00 C ATOM 149 OH TYR A 8 -13.730 3.827 -12.051 1.00 0.00 O ATOM 0 H TYR A 8 -11.043 1.314 -8.093 1.00 0.00 H new ATOM 0 HA TYR A 8 -8.917 2.754 -6.490 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -8.791 4.299 -8.419 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -8.504 2.679 -9.020 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -10.264 1.460 -10.275 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -10.874 5.486 -8.911 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -12.214 1.676 -11.789 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -12.825 5.704 -10.427 1.00 0.00 H new ATOM 0 HH TYR A 8 -14.119 4.722 -11.958 1.00 0.00 H new ATOM 159 N PHE A 9 -10.591 4.793 -6.263 1.00 0.00 N ATOM 160 CA PHE A 9 -11.666 5.654 -5.692 1.00 0.00 C ATOM 161 C PHE A 9 -11.428 7.118 -6.072 1.00 0.00 C ATOM 162 O PHE A 9 -10.773 7.855 -5.364 1.00 0.00 O ATOM 163 CB PHE A 9 -11.559 5.469 -4.178 1.00 0.00 C ATOM 164 CG PHE A 9 -11.458 3.997 -3.856 1.00 0.00 C ATOM 165 CD1 PHE A 9 -12.590 3.180 -3.956 1.00 0.00 C ATOM 166 CD2 PHE A 9 -10.233 3.450 -3.456 1.00 0.00 C ATOM 167 CE1 PHE A 9 -12.498 1.816 -3.657 1.00 0.00 C ATOM 168 CE2 PHE A 9 -10.140 2.085 -3.158 1.00 0.00 C ATOM 169 CZ PHE A 9 -11.273 1.268 -3.257 1.00 0.00 C ATOM 0 H PHE A 9 -9.669 5.227 -6.315 1.00 0.00 H new ATOM 0 HA PHE A 9 -12.654 5.385 -6.067 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -10.684 5.996 -3.798 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -12.430 5.901 -3.686 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -13.535 3.602 -4.264 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -9.360 4.081 -3.377 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -13.372 1.186 -3.735 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -9.194 1.662 -2.852 1.00 0.00 H new ATOM 0 HZ PHE A 9 -11.202 0.216 -3.025 1.00 0.00 H new ATOM 179 N TYR A 10 -11.956 7.542 -7.188 1.00 0.00 N ATOM 180 CA TYR A 10 -11.760 8.958 -7.615 1.00 0.00 C ATOM 181 C TYR A 10 -11.918 9.901 -6.420 1.00 0.00 C ATOM 182 O TYR A 10 -13.010 10.131 -5.938 1.00 0.00 O ATOM 183 CB TYR A 10 -12.859 9.213 -8.648 1.00 0.00 C ATOM 184 CG TYR A 10 -12.552 10.479 -9.410 1.00 0.00 C ATOM 185 CD1 TYR A 10 -13.013 11.713 -8.935 1.00 0.00 C ATOM 186 CD2 TYR A 10 -11.805 10.421 -10.593 1.00 0.00 C ATOM 187 CE1 TYR A 10 -12.728 12.887 -9.641 1.00 0.00 C ATOM 188 CE2 TYR A 10 -11.520 11.595 -11.300 1.00 0.00 C ATOM 189 CZ TYR A 10 -11.981 12.828 -10.824 1.00 0.00 C ATOM 190 OH TYR A 10 -11.700 13.986 -11.522 1.00 0.00 O ATOM 0 H TYR A 10 -12.514 6.970 -7.822 1.00 0.00 H new ATOM 0 HA TYR A 10 -10.765 9.132 -8.024 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -12.929 8.370 -9.336 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -13.826 9.300 -8.152 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -13.589 11.759 -8.023 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -11.449 9.470 -10.960 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -13.084 13.838 -9.274 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -10.944 11.549 -12.213 1.00 0.00 H new ATOM 0 HH TYR A 10 -11.172 13.768 -12.318 1.00 0.00 H new ATOM 200 N ASN A 11 -10.836 10.449 -5.938 1.00 0.00 N ATOM 201 CA ASN A 11 -10.926 11.378 -4.774 1.00 0.00 C ATOM 202 C ASN A 11 -10.718 12.822 -5.235 1.00 0.00 C ATOM 203 O ASN A 11 -9.604 13.286 -5.376 1.00 0.00 O ATOM 204 CB ASN A 11 -9.798 10.947 -3.835 1.00 0.00 C ATOM 205 CG ASN A 11 -10.376 10.628 -2.455 1.00 0.00 C ATOM 206 OD1 ASN A 11 -11.577 10.612 -2.276 1.00 0.00 O ATOM 207 ND2 ASN A 11 -9.565 10.373 -1.465 1.00 0.00 N ATOM 0 H ASN A 11 -9.895 10.294 -6.299 1.00 0.00 H new ATOM 0 HA ASN A 11 -11.900 11.337 -4.286 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -9.289 10.072 -4.239 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -9.054 11.740 -3.755 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -9.940 10.160 -0.541 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -8.556 10.386 -1.616 1.00 0.00 H new ATOM 214 N ALA A 12 -11.784 13.539 -5.472 1.00 0.00 N ATOM 215 CA ALA A 12 -11.647 14.953 -5.925 1.00 0.00 C ATOM 216 C ALA A 12 -11.236 15.847 -4.753 1.00 0.00 C ATOM 217 O ALA A 12 -10.613 16.874 -4.932 1.00 0.00 O ATOM 218 CB ALA A 12 -13.034 15.341 -6.436 1.00 0.00 C ATOM 0 H ALA A 12 -12.743 13.207 -5.371 1.00 0.00 H new ATOM 0 HA ALA A 12 -10.883 15.068 -6.694 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -13.016 16.372 -6.789 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -13.317 14.682 -7.256 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -13.759 15.246 -5.628 1.00 0.00 H new ATOM 224 N LYS A 13 -11.574 15.461 -3.553 1.00 0.00 N ATOM 225 CA LYS A 13 -11.197 16.289 -2.372 1.00 0.00 C ATOM 226 C LYS A 13 -9.705 16.607 -2.432 1.00 0.00 C ATOM 227 O LYS A 13 -9.306 17.702 -2.777 1.00 0.00 O ATOM 228 CB LYS A 13 -11.515 15.418 -1.155 1.00 0.00 C ATOM 229 CG LYS A 13 -13.027 15.213 -1.055 1.00 0.00 C ATOM 230 CD LYS A 13 -13.698 16.533 -0.669 1.00 0.00 C ATOM 231 CE LYS A 13 -13.218 16.963 0.719 1.00 0.00 C ATOM 232 NZ LYS A 13 -12.631 18.317 0.520 1.00 0.00 N ATOM 0 H LYS A 13 -12.094 14.610 -3.339 1.00 0.00 H new ATOM 0 HA LYS A 13 -11.732 17.238 -2.335 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -11.012 14.455 -1.242 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -11.141 15.892 -0.248 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -13.420 14.858 -2.008 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -13.252 14.448 -0.312 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -13.459 17.303 -1.403 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -14.782 16.416 -0.671 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -14.043 16.991 1.431 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -12.479 16.266 1.115 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -12.279 18.680 1.429 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -11.844 18.258 -0.157 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -13.359 18.960 0.149 1.00 0.00 H new ATOM 246 N ASP A 14 -8.878 15.651 -2.120 1.00 0.00 N ATOM 247 CA ASP A 14 -7.413 15.892 -2.181 1.00 0.00 C ATOM 248 C ASP A 14 -6.944 15.819 -3.636 1.00 0.00 C ATOM 249 O ASP A 14 -5.776 15.975 -3.932 1.00 0.00 O ATOM 250 CB ASP A 14 -6.788 14.766 -1.356 1.00 0.00 C ATOM 251 CG ASP A 14 -7.141 13.416 -1.985 1.00 0.00 C ATOM 252 OD1 ASP A 14 -8.125 13.359 -2.702 1.00 0.00 O ATOM 253 OD2 ASP A 14 -6.420 12.464 -1.738 1.00 0.00 O ATOM 0 H ASP A 14 -9.153 14.714 -1.826 1.00 0.00 H new ATOM 0 HA ASP A 14 -7.132 16.873 -1.797 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -5.706 14.888 -1.315 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -7.152 14.807 -0.330 1.00 0.00 H new ATOM 258 N GLY A 15 -7.851 15.581 -4.550 1.00 0.00 N ATOM 259 CA GLY A 15 -7.453 15.496 -5.985 1.00 0.00 C ATOM 260 C GLY A 15 -6.400 14.401 -6.155 1.00 0.00 C ATOM 261 O GLY A 15 -5.280 14.660 -6.549 1.00 0.00 O ATOM 0 H GLY A 15 -8.844 15.443 -4.364 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -8.324 15.278 -6.603 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -7.055 16.454 -6.321 1.00 0.00 H new ATOM 265 N LEU A 16 -6.748 13.179 -5.857 1.00 0.00 N ATOM 266 CA LEU A 16 -5.767 12.064 -5.996 1.00 0.00 C ATOM 267 C LEU A 16 -6.471 10.804 -6.508 1.00 0.00 C ATOM 268 O LEU A 16 -7.191 10.148 -5.783 1.00 0.00 O ATOM 269 CB LEU A 16 -5.233 11.834 -4.581 1.00 0.00 C ATOM 270 CG LEU A 16 -3.757 12.225 -4.518 1.00 0.00 C ATOM 271 CD1 LEU A 16 -2.979 11.450 -5.582 1.00 0.00 C ATOM 272 CD2 LEU A 16 -3.618 13.727 -4.777 1.00 0.00 C ATOM 0 H LEU A 16 -7.671 12.904 -5.522 1.00 0.00 H new ATOM 0 HA LEU A 16 -4.972 12.298 -6.704 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -5.806 12.423 -3.865 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -5.354 10.787 -4.302 1.00 0.00 H new ATOM 0 HG LEU A 16 -3.358 11.987 -3.532 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -1.926 11.728 -5.538 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -3.080 10.380 -5.399 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -3.376 11.688 -6.569 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -2.566 14.008 -4.732 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -4.016 13.964 -5.764 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -4.174 14.280 -4.019 1.00 0.00 H new ATOM 297 N GLN A 18 -6.491 7.890 -6.332 1.00 0.00 N ATOM 298 CA GLN A 18 -5.948 6.705 -5.608 1.00 0.00 C ATOM 299 C GLN A 18 -6.511 5.410 -6.199 1.00 0.00 C ATOM 300 O GLN A 18 -7.631 5.027 -5.924 1.00 0.00 O ATOM 301 CB GLN A 18 -6.411 6.879 -4.162 1.00 0.00 C ATOM 302 CG GLN A 18 -5.539 6.027 -3.239 1.00 0.00 C ATOM 303 CD GLN A 18 -6.347 5.617 -2.008 1.00 0.00 C ATOM 304 OE1 GLN A 18 -6.118 6.115 -0.923 1.00 0.00 O ATOM 305 NE2 GLN A 18 -7.292 4.725 -2.129 1.00 0.00 N ATOM 0 HA GLN A 18 -4.863 6.639 -5.686 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -6.348 7.928 -3.873 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -7.456 6.584 -4.066 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -5.188 5.141 -3.768 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -4.655 6.588 -2.936 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -7.485 4.307 -3.039 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -7.838 4.446 -1.314 1.00 0.00 H new ATOM 314 N THR A 19 -5.741 4.731 -7.003 1.00 0.00 N ATOM 315 CA THR A 19 -6.227 3.458 -7.605 1.00 0.00 C ATOM 316 C THR A 19 -5.363 2.291 -7.119 1.00 0.00 C ATOM 317 O THR A 19 -4.359 1.959 -7.716 1.00 0.00 O ATOM 318 CB THR A 19 -6.080 3.647 -9.115 1.00 0.00 C ATOM 319 OG1 THR A 19 -7.056 4.572 -9.572 1.00 0.00 O ATOM 320 CG2 THR A 19 -6.278 2.304 -9.820 1.00 0.00 C ATOM 0 H THR A 19 -4.795 5.003 -7.270 1.00 0.00 H new ATOM 0 HA THR A 19 -7.257 3.233 -7.327 1.00 0.00 H new ATOM 0 HB THR A 19 -5.084 4.029 -9.339 1.00 0.00 H new ATOM 0 HG1 THR A 19 -6.962 4.695 -10.540 1.00 0.00 H new ATOM 0 HG21 THR A 19 -6.173 2.439 -10.896 1.00 0.00 H new ATOM 0 HG22 THR A 19 -5.529 1.595 -9.469 1.00 0.00 H new ATOM 0 HG23 THR A 19 -7.274 1.920 -9.598 1.00 0.00 H new ATOM 328 N PHE A 20 -5.742 1.674 -6.034 1.00 0.00 N ATOM 329 CA PHE A 20 -4.940 0.535 -5.505 1.00 0.00 C ATOM 330 C PHE A 20 -5.421 -0.785 -6.115 1.00 0.00 C ATOM 331 O PHE A 20 -6.582 -1.133 -6.029 1.00 0.00 O ATOM 332 CB PHE A 20 -5.182 0.551 -3.996 1.00 0.00 C ATOM 333 CG PHE A 20 -3.935 0.097 -3.278 1.00 0.00 C ATOM 334 CD1 PHE A 20 -3.063 -0.808 -3.895 1.00 0.00 C ATOM 335 CD2 PHE A 20 -3.649 0.582 -1.997 1.00 0.00 C ATOM 336 CE1 PHE A 20 -1.905 -1.228 -3.230 1.00 0.00 C ATOM 337 CE2 PHE A 20 -2.492 0.162 -1.331 1.00 0.00 C ATOM 338 CZ PHE A 20 -1.620 -0.743 -1.947 1.00 0.00 C ATOM 0 H PHE A 20 -6.573 1.909 -5.491 1.00 0.00 H new ATOM 0 HA PHE A 20 -3.882 0.626 -5.750 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -5.455 1.555 -3.672 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -6.017 -0.103 -3.745 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -3.284 -1.182 -4.884 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -4.322 1.281 -1.522 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -1.232 -1.926 -3.706 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -2.272 0.536 -0.342 1.00 0.00 H new ATOM 0 HZ PHE A 20 -0.727 -1.068 -1.433 1.00 0.00 H new ATOM 348 N VAL A 21 -4.536 -1.522 -6.730 1.00 0.00 N ATOM 349 CA VAL A 21 -4.942 -2.819 -7.346 1.00 0.00 C ATOM 350 C VAL A 21 -4.129 -3.969 -6.745 1.00 0.00 C ATOM 351 O VAL A 21 -3.063 -3.770 -6.197 1.00 0.00 O ATOM 352 CB VAL A 21 -4.629 -2.664 -8.836 1.00 0.00 C ATOM 353 CG1 VAL A 21 -3.242 -2.043 -9.005 1.00 0.00 C ATOM 354 CG2 VAL A 21 -4.654 -4.039 -9.507 1.00 0.00 C ATOM 0 H VAL A 21 -3.550 -1.283 -6.833 1.00 0.00 H new ATOM 0 HA VAL A 21 -5.993 -3.048 -7.170 1.00 0.00 H new ATOM 0 HB VAL A 21 -5.376 -2.018 -9.298 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -3.020 -1.933 -10.066 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -3.221 -1.064 -8.526 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -2.495 -2.689 -8.543 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -4.431 -3.930 -10.568 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -3.907 -4.684 -9.044 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -5.642 -4.484 -9.387 1.00 0.00 H new ATOM 364 N TYR A 22 -4.624 -5.172 -6.846 1.00 0.00 N ATOM 365 CA TYR A 22 -3.882 -6.336 -6.285 1.00 0.00 C ATOM 366 C TYR A 22 -3.431 -7.265 -7.416 1.00 0.00 C ATOM 367 O TYR A 22 -4.236 -7.888 -8.077 1.00 0.00 O ATOM 368 CB TYR A 22 -4.889 -7.044 -5.377 1.00 0.00 C ATOM 369 CG TYR A 22 -4.325 -8.373 -4.934 1.00 0.00 C ATOM 370 CD1 TYR A 22 -3.057 -8.436 -4.348 1.00 0.00 C ATOM 371 CD2 TYR A 22 -5.075 -9.542 -5.110 1.00 0.00 C ATOM 372 CE1 TYR A 22 -2.536 -9.669 -3.936 1.00 0.00 C ATOM 373 CE2 TYR A 22 -4.556 -10.775 -4.698 1.00 0.00 C ATOM 374 CZ TYR A 22 -3.286 -10.838 -4.110 1.00 0.00 C ATOM 375 OH TYR A 22 -2.774 -12.053 -3.704 1.00 0.00 O ATOM 0 H TYR A 22 -5.512 -5.399 -7.294 1.00 0.00 H new ATOM 0 HA TYR A 22 -2.985 -6.036 -5.743 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -5.110 -6.424 -4.508 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -5.829 -7.195 -5.908 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -2.479 -7.534 -4.213 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -6.054 -9.492 -5.564 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -1.556 -9.718 -3.484 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -5.134 -11.677 -4.833 1.00 0.00 H new ATOM 0 HH TYR A 22 -3.423 -12.762 -3.896 1.00 0.00 H new ATOM 385 N GLY A 23 -2.148 -7.359 -7.645 1.00 0.00 N ATOM 386 CA GLY A 23 -1.650 -8.244 -8.734 1.00 0.00 C ATOM 387 C GLY A 23 -2.052 -9.691 -8.441 1.00 0.00 C ATOM 388 O GLY A 23 -3.207 -10.055 -8.537 1.00 0.00 O ATOM 0 H GLY A 23 -1.425 -6.861 -7.125 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -2.063 -7.928 -9.692 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -0.566 -8.166 -8.813 1.00 0.00 H new ATOM 454 N ARG B 4 2.875 -8.622 -5.745 1.00 0.00 N ATOM 455 CA ARG B 4 2.077 -8.320 -4.521 1.00 0.00 C ATOM 456 C ARG B 4 0.919 -7.378 -4.863 1.00 0.00 C ATOM 457 O ARG B 4 0.428 -7.360 -5.976 1.00 0.00 O ATOM 458 CB ARG B 4 3.062 -7.642 -3.566 1.00 0.00 C ATOM 459 CG ARG B 4 3.173 -8.460 -2.276 1.00 0.00 C ATOM 460 CD ARG B 4 1.781 -8.670 -1.676 1.00 0.00 C ATOM 461 NE ARG B 4 2.027 -9.265 -0.335 1.00 0.00 N ATOM 462 CZ ARG B 4 1.304 -10.270 0.078 1.00 0.00 C ATOM 463 NH1 ARG B 4 0.087 -10.065 0.504 1.00 0.00 N ATOM 464 NH2 ARG B 4 1.796 -11.478 0.064 1.00 0.00 N ATOM 0 HA ARG B 4 1.635 -9.215 -4.082 1.00 0.00 H new ATOM 0 HB2 ARG B 4 4.040 -7.555 -4.038 1.00 0.00 H new ATOM 0 HB3 ARG B 4 2.726 -6.630 -3.339 1.00 0.00 H new ATOM 0 HG2 ARG B 4 3.639 -9.423 -2.484 1.00 0.00 H new ATOM 0 HG3 ARG B 4 3.814 -7.944 -1.561 1.00 0.00 H new ATOM 0 HD2 ARG B 4 1.239 -7.728 -1.597 1.00 0.00 H new ATOM 0 HD3 ARG B 4 1.179 -9.333 -2.298 1.00 0.00 H new ATOM 0 HE ARG B 4 2.762 -8.887 0.263 1.00 0.00 H new ATOM 0 HH11 ARG B 4 -0.298 -9.120 0.514 1.00 0.00 H new ATOM 0 HH12 ARG B 4 -0.479 -10.850 0.827 1.00 0.00 H new ATOM 0 HH21 ARG B 4 2.746 -11.638 -0.270 1.00 0.00 H new ATOM 0 HH22 ARG B 4 1.230 -12.263 0.387 1.00 0.00 H new ATOM 478 N ILE B 5 0.476 -6.595 -3.917 1.00 0.00 N ATOM 479 CA ILE B 5 -0.649 -5.657 -4.191 1.00 0.00 C ATOM 480 C ILE B 5 -0.122 -4.383 -4.856 1.00 0.00 C ATOM 481 O ILE B 5 0.172 -3.405 -4.198 1.00 0.00 O ATOM 482 CB ILE B 5 -1.245 -5.335 -2.819 1.00 0.00 C ATOM 483 CG1 ILE B 5 -1.539 -6.636 -2.067 1.00 0.00 C ATOM 484 CG2 ILE B 5 -2.546 -4.551 -3.000 1.00 0.00 C ATOM 485 CD1 ILE B 5 -1.515 -6.370 -0.561 1.00 0.00 C ATOM 0 H ILE B 5 0.845 -6.565 -2.966 1.00 0.00 H new ATOM 0 HA ILE B 5 -1.389 -6.088 -4.865 1.00 0.00 H new ATOM 0 HB ILE B 5 -0.533 -4.738 -2.248 1.00 0.00 H new ATOM 0 HG12 ILE B 5 -2.512 -7.028 -2.363 1.00 0.00 H new ATOM 0 HG13 ILE B 5 -0.799 -7.393 -2.325 1.00 0.00 H new ATOM 0 HG21 ILE B 5 -2.971 -4.321 -2.023 1.00 0.00 H new ATOM 0 HG22 ILE B 5 -2.340 -3.623 -3.534 1.00 0.00 H new ATOM 0 HG23 ILE B 5 -3.255 -5.149 -3.573 1.00 0.00 H new ATOM 0 HD11 ILE B 5 -1.724 -7.296 -0.025 1.00 0.00 H new ATOM 0 HD12 ILE B 5 -0.532 -5.998 -0.273 1.00 0.00 H new ATOM 0 HD13 ILE B 5 -2.272 -5.627 -0.311 1.00 0.00 H new ATOM 497 N ILE B 6 0.001 -4.385 -6.155 1.00 0.00 N ATOM 498 CA ILE B 6 0.509 -3.170 -6.854 1.00 0.00 C ATOM 499 C ILE B 6 -0.327 -1.950 -6.462 1.00 0.00 C ATOM 500 O ILE B 6 -1.542 -1.995 -6.449 1.00 0.00 O ATOM 501 CB ILE B 6 0.354 -3.474 -8.346 1.00 0.00 C ATOM 502 CG1 ILE B 6 0.475 -2.175 -9.145 1.00 0.00 C ATOM 503 CG2 ILE B 6 -1.019 -4.101 -8.601 1.00 0.00 C ATOM 504 CD1 ILE B 6 0.913 -2.495 -10.576 1.00 0.00 C ATOM 0 H ILE B 6 -0.227 -5.173 -6.761 1.00 0.00 H new ATOM 0 HA ILE B 6 1.543 -2.944 -6.593 1.00 0.00 H new ATOM 0 HB ILE B 6 1.134 -4.169 -8.657 1.00 0.00 H new ATOM 0 HG12 ILE B 6 -0.481 -1.651 -9.154 1.00 0.00 H new ATOM 0 HG13 ILE B 6 1.198 -1.511 -8.672 1.00 0.00 H new ATOM 0 HG21 ILE B 6 -1.129 -4.317 -9.664 1.00 0.00 H new ATOM 0 HG22 ILE B 6 -1.108 -5.026 -8.031 1.00 0.00 H new ATOM 0 HG23 ILE B 6 -1.800 -3.407 -8.290 1.00 0.00 H new ATOM 0 HD11 ILE B 6 0.999 -1.570 -11.146 1.00 0.00 H new ATOM 0 HD12 ILE B 6 1.878 -3.001 -10.557 1.00 0.00 H new ATOM 0 HD13 ILE B 6 0.174 -3.143 -11.047 1.00 0.00 H new ATOM 516 N ARG B 7 0.312 -0.859 -6.138 1.00 0.00 N ATOM 517 CA ARG B 7 -0.449 0.361 -5.743 1.00 0.00 C ATOM 518 C ARG B 7 -0.486 1.361 -6.901 1.00 0.00 C ATOM 519 O ARG B 7 0.434 2.130 -7.100 1.00 0.00 O ATOM 520 CB ARG B 7 0.323 0.941 -4.557 1.00 0.00 C ATOM 521 CG ARG B 7 -0.261 2.306 -4.186 1.00 0.00 C ATOM 522 CD ARG B 7 -0.877 2.234 -2.787 1.00 0.00 C ATOM 523 NE ARG B 7 -0.807 3.626 -2.264 1.00 0.00 N ATOM 524 CZ ARG B 7 -1.900 4.250 -1.920 1.00 0.00 C ATOM 525 NH1 ARG B 7 -2.986 4.106 -2.629 1.00 0.00 N ATOM 526 NH2 ARG B 7 -1.908 5.018 -0.863 1.00 0.00 N ATOM 0 H ARG B 7 1.327 -0.759 -6.130 1.00 0.00 H new ATOM 0 HA ARG B 7 -1.484 0.137 -5.486 1.00 0.00 H new ATOM 0 HB2 ARG B 7 0.263 0.264 -3.705 1.00 0.00 H new ATOM 0 HB3 ARG B 7 1.378 1.042 -4.811 1.00 0.00 H new ATOM 0 HG2 ARG B 7 0.519 3.067 -4.213 1.00 0.00 H new ATOM 0 HG3 ARG B 7 -1.018 2.600 -4.914 1.00 0.00 H new ATOM 0 HD2 ARG B 7 -1.907 1.879 -2.827 1.00 0.00 H new ATOM 0 HD3 ARG B 7 -0.326 1.544 -2.148 1.00 0.00 H new ATOM 0 HE ARG B 7 0.096 4.092 -2.175 1.00 0.00 H new ATOM 0 HH11 ARG B 7 -2.981 3.505 -3.453 1.00 0.00 H new ATOM 0 HH12 ARG B 7 -3.840 4.594 -2.359 1.00 0.00 H new ATOM 0 HH21 ARG B 7 -1.060 5.130 -0.307 1.00 0.00 H new ATOM 0 HH22 ARG B 7 -2.762 5.506 -0.594 1.00 0.00 H new ATOM 540 N TYR B 8 -1.544 1.359 -7.665 1.00 0.00 N ATOM 541 CA TYR B 8 -1.639 2.312 -8.808 1.00 0.00 C ATOM 542 C TYR B 8 -2.064 3.695 -8.307 1.00 0.00 C ATOM 543 O TYR B 8 -3.114 4.197 -8.656 1.00 0.00 O ATOM 544 CB TYR B 8 -2.710 1.725 -9.727 1.00 0.00 C ATOM 545 CG TYR B 8 -2.082 1.320 -11.038 1.00 0.00 C ATOM 546 CD1 TYR B 8 -1.508 0.050 -11.178 1.00 0.00 C ATOM 547 CD2 TYR B 8 -2.075 2.213 -12.117 1.00 0.00 C ATOM 548 CE1 TYR B 8 -0.925 -0.325 -12.395 1.00 0.00 C ATOM 549 CE2 TYR B 8 -1.493 1.838 -13.334 1.00 0.00 C ATOM 550 CZ TYR B 8 -0.918 0.568 -13.472 1.00 0.00 C ATOM 551 OH TYR B 8 -0.345 0.199 -14.671 1.00 0.00 O ATOM 0 H TYR B 8 -2.346 0.740 -7.548 1.00 0.00 H new ATOM 0 HA TYR B 8 -0.686 2.437 -9.321 1.00 0.00 H new ATOM 0 HB2 TYR B 8 -3.177 0.862 -9.253 1.00 0.00 H new ATOM 0 HB3 TYR B 8 -3.497 2.458 -9.900 1.00 0.00 H new ATOM 0 HD1 TYR B 8 -1.515 -0.640 -10.347 1.00 0.00 H new ATOM 0 HD2 TYR B 8 -2.519 3.192 -12.010 1.00 0.00 H new ATOM 0 HE1 TYR B 8 -0.481 -1.304 -12.502 1.00 0.00 H new ATOM 0 HE2 TYR B 8 -1.487 2.527 -14.166 1.00 0.00 H new ATOM 0 HH TYR B 8 -0.427 0.935 -15.313 1.00 0.00 H new ATOM 561 N PHE B 9 -1.255 4.315 -7.493 1.00 0.00 N ATOM 562 CA PHE B 9 -1.613 5.665 -6.971 1.00 0.00 C ATOM 563 C PHE B 9 -1.077 6.747 -7.911 1.00 0.00 C ATOM 564 O PHE B 9 0.113 6.860 -8.126 1.00 0.00 O ATOM 565 CB PHE B 9 -0.934 5.752 -5.604 1.00 0.00 C ATOM 566 CG PHE B 9 -1.195 7.109 -4.997 1.00 0.00 C ATOM 567 CD1 PHE B 9 -2.482 7.444 -4.557 1.00 0.00 C ATOM 568 CD2 PHE B 9 -0.151 8.032 -4.872 1.00 0.00 C ATOM 569 CE1 PHE B 9 -2.723 8.702 -3.994 1.00 0.00 C ATOM 570 CE2 PHE B 9 -0.392 9.290 -4.309 1.00 0.00 C ATOM 571 CZ PHE B 9 -1.678 9.626 -3.870 1.00 0.00 C ATOM 0 H PHE B 9 -0.362 3.946 -7.167 1.00 0.00 H new ATOM 0 HA PHE B 9 -2.691 5.812 -6.898 1.00 0.00 H new ATOM 0 HB2 PHE B 9 -1.313 4.969 -4.947 1.00 0.00 H new ATOM 0 HB3 PHE B 9 0.139 5.589 -5.708 1.00 0.00 H new ATOM 0 HD1 PHE B 9 -3.288 6.731 -4.652 1.00 0.00 H new ATOM 0 HD2 PHE B 9 0.841 7.773 -5.210 1.00 0.00 H new ATOM 0 HE1 PHE B 9 -3.715 8.961 -3.655 1.00 0.00 H new ATOM 0 HE2 PHE B 9 0.414 10.002 -4.213 1.00 0.00 H new ATOM 0 HZ PHE B 9 -1.864 10.597 -3.436 1.00 0.00 H new ATOM 581 N TYR B 10 -1.946 7.540 -8.477 1.00 0.00 N ATOM 582 CA TYR B 10 -1.480 8.609 -9.406 1.00 0.00 C ATOM 583 C TYR B 10 -1.986 9.978 -8.946 1.00 0.00 C ATOM 584 O TYR B 10 -3.065 10.104 -8.402 1.00 0.00 O ATOM 585 CB TYR B 10 -2.082 8.243 -10.763 1.00 0.00 C ATOM 586 CG TYR B 10 -1.943 9.412 -11.708 1.00 0.00 C ATOM 587 CD1 TYR B 10 -0.728 10.103 -11.791 1.00 0.00 C ATOM 588 CD2 TYR B 10 -3.027 9.805 -12.501 1.00 0.00 C ATOM 589 CE1 TYR B 10 -0.597 11.187 -12.668 1.00 0.00 C ATOM 590 CE2 TYR B 10 -2.897 10.890 -13.377 1.00 0.00 C ATOM 591 CZ TYR B 10 -1.682 11.580 -13.460 1.00 0.00 C ATOM 592 OH TYR B 10 -1.554 12.649 -14.324 1.00 0.00 O ATOM 0 H TYR B 10 -2.955 7.494 -8.337 1.00 0.00 H new ATOM 0 HA TYR B 10 -0.393 8.674 -9.444 1.00 0.00 H new ATOM 0 HB2 TYR B 10 -1.577 7.368 -11.173 1.00 0.00 H new ATOM 0 HB3 TYR B 10 -3.133 7.979 -10.647 1.00 0.00 H new ATOM 0 HD1 TYR B 10 0.108 9.800 -11.179 1.00 0.00 H new ATOM 0 HD2 TYR B 10 -3.964 9.272 -12.437 1.00 0.00 H new ATOM 0 HE1 TYR B 10 0.340 11.719 -12.733 1.00 0.00 H new ATOM 0 HE2 TYR B 10 -3.734 11.194 -13.988 1.00 0.00 H new ATOM 0 HH TYR B 10 -2.400 12.788 -14.799 1.00 0.00 H new ATOM 602 N ASN B 11 -1.213 11.005 -9.168 1.00 0.00 N ATOM 603 CA ASN B 11 -1.640 12.372 -8.753 1.00 0.00 C ATOM 604 C ASN B 11 -1.663 13.297 -9.975 1.00 0.00 C ATOM 605 O ASN B 11 -1.774 12.850 -11.099 1.00 0.00 O ATOM 606 CB ASN B 11 -0.578 12.828 -7.751 1.00 0.00 C ATOM 607 CG ASN B 11 -1.177 13.868 -6.803 1.00 0.00 C ATOM 608 OD1 ASN B 11 -2.039 14.633 -7.189 1.00 0.00 O ATOM 609 ND2 ASN B 11 -0.752 13.932 -5.571 1.00 0.00 N ATOM 0 H ASN B 11 -0.300 10.957 -9.621 1.00 0.00 H new ATOM 0 HA ASN B 11 -2.639 12.388 -8.318 1.00 0.00 H new ATOM 0 HB2 ASN B 11 -0.209 11.974 -7.183 1.00 0.00 H new ATOM 0 HB3 ASN B 11 0.276 13.252 -8.279 1.00 0.00 H new ATOM 0 HD21 ASN B 11 -1.143 14.624 -4.932 1.00 0.00 H new ATOM 0 HD22 ASN B 11 -0.029 13.290 -5.247 1.00 0.00 H new ATOM 711 N GLN B 18 1.777 7.169 -10.574 1.00 0.00 N ATOM 712 CA GLN B 18 2.695 6.631 -9.529 1.00 0.00 C ATOM 713 C GLN B 18 2.259 5.222 -9.119 1.00 0.00 C ATOM 714 O GLN B 18 1.616 5.030 -8.106 1.00 0.00 O ATOM 715 CB GLN B 18 2.567 7.598 -8.353 1.00 0.00 C ATOM 716 CG GLN B 18 3.954 8.113 -7.961 1.00 0.00 C ATOM 717 CD GLN B 18 4.812 6.945 -7.469 1.00 0.00 C ATOM 718 OE1 GLN B 18 5.684 6.478 -8.173 1.00 0.00 O ATOM 719 NE2 GLN B 18 4.599 6.453 -6.279 1.00 0.00 N ATOM 0 HA GLN B 18 3.724 6.554 -9.881 1.00 0.00 H new ATOM 0 HB2 GLN B 18 1.921 8.433 -8.624 1.00 0.00 H new ATOM 0 HB3 GLN B 18 2.101 7.096 -7.505 1.00 0.00 H new ATOM 0 HG2 GLN B 18 4.430 8.593 -8.816 1.00 0.00 H new ATOM 0 HG3 GLN B 18 3.866 8.868 -7.180 1.00 0.00 H new ATOM 0 HE21 GLN B 18 3.866 6.846 -5.688 1.00 0.00 H new ATOM 0 HE22 GLN B 18 5.165 5.676 -5.940 1.00 0.00 H new ATOM 728 N THR B 19 2.602 4.234 -9.899 1.00 0.00 N ATOM 729 CA THR B 19 2.206 2.837 -9.555 1.00 0.00 C ATOM 730 C THR B 19 3.418 2.054 -9.041 1.00 0.00 C ATOM 731 O THR B 19 4.439 1.972 -9.696 1.00 0.00 O ATOM 732 CB THR B 19 1.697 2.237 -10.866 1.00 0.00 C ATOM 733 OG1 THR B 19 2.796 1.991 -11.731 1.00 0.00 O ATOM 734 CG2 THR B 19 0.728 3.214 -11.534 1.00 0.00 C ATOM 0 H THR B 19 3.140 4.333 -10.760 1.00 0.00 H new ATOM 0 HA THR B 19 1.451 2.803 -8.770 1.00 0.00 H new ATOM 0 HB THR B 19 1.180 1.300 -10.660 1.00 0.00 H new ATOM 0 HG1 THR B 19 3.632 2.213 -11.269 1.00 0.00 H new ATOM 0 HG21 THR B 19 0.366 2.785 -12.468 1.00 0.00 H new ATOM 0 HG22 THR B 19 -0.116 3.401 -10.870 1.00 0.00 H new ATOM 0 HG23 THR B 19 1.242 4.153 -11.741 1.00 0.00 H new ATOM 742 N PHE B 20 3.313 1.477 -7.875 1.00 0.00 N ATOM 743 CA PHE B 20 4.459 0.699 -7.323 1.00 0.00 C ATOM 744 C PHE B 20 3.950 -0.431 -6.423 1.00 0.00 C ATOM 745 O PHE B 20 2.873 -0.357 -5.867 1.00 0.00 O ATOM 746 CB PHE B 20 5.268 1.709 -6.509 1.00 0.00 C ATOM 747 CG PHE B 20 4.392 2.310 -5.436 1.00 0.00 C ATOM 748 CD1 PHE B 20 4.162 1.609 -4.246 1.00 0.00 C ATOM 749 CD2 PHE B 20 3.809 3.568 -5.630 1.00 0.00 C ATOM 750 CE1 PHE B 20 3.350 2.165 -3.251 1.00 0.00 C ATOM 751 CE2 PHE B 20 2.997 4.125 -4.635 1.00 0.00 C ATOM 752 CZ PHE B 20 2.766 3.423 -3.445 1.00 0.00 C ATOM 0 H PHE B 20 2.484 1.510 -7.281 1.00 0.00 H new ATOM 0 HA PHE B 20 5.057 0.234 -8.107 1.00 0.00 H new ATOM 0 HB2 PHE B 20 6.131 1.220 -6.057 1.00 0.00 H new ATOM 0 HB3 PHE B 20 5.652 2.493 -7.161 1.00 0.00 H new ATOM 0 HD1 PHE B 20 4.612 0.639 -4.096 1.00 0.00 H new ATOM 0 HD2 PHE B 20 3.986 4.109 -6.548 1.00 0.00 H new ATOM 0 HE1 PHE B 20 3.174 1.624 -2.333 1.00 0.00 H new ATOM 0 HE2 PHE B 20 2.549 5.096 -4.785 1.00 0.00 H new ATOM 0 HZ PHE B 20 2.138 3.852 -2.678 1.00 0.00 H new ATOM 762 N VAL B 21 4.719 -1.475 -6.276 1.00 0.00 N ATOM 763 CA VAL B 21 4.280 -2.609 -5.410 1.00 0.00 C ATOM 764 C VAL B 21 5.244 -2.776 -4.233 1.00 0.00 C ATOM 765 O VAL B 21 6.161 -1.999 -4.054 1.00 0.00 O ATOM 766 CB VAL B 21 4.324 -3.838 -6.318 1.00 0.00 C ATOM 767 CG1 VAL B 21 3.629 -3.520 -7.644 1.00 0.00 C ATOM 768 CG2 VAL B 21 5.781 -4.220 -6.587 1.00 0.00 C ATOM 0 H VAL B 21 5.631 -1.593 -6.717 1.00 0.00 H new ATOM 0 HA VAL B 21 3.288 -2.449 -4.988 1.00 0.00 H new ATOM 0 HB VAL B 21 3.813 -4.668 -5.830 1.00 0.00 H new ATOM 0 HG11 VAL B 21 3.661 -4.397 -8.291 1.00 0.00 H new ATOM 0 HG12 VAL B 21 2.591 -3.246 -7.454 1.00 0.00 H new ATOM 0 HG13 VAL B 21 4.140 -2.690 -8.132 1.00 0.00 H new ATOM 0 HG21 VAL B 21 5.814 -5.096 -7.234 1.00 0.00 H new ATOM 0 HG22 VAL B 21 6.291 -3.389 -7.075 1.00 0.00 H new ATOM 0 HG23 VAL B 21 6.278 -4.447 -5.644 1.00 0.00 H new