USER MOD reduce.3.24.130724 H: found=0, std=0, add=165, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 167 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 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 THR OG1 : rot -119:sc= 0.0571! USER MOD Single : A 12 THR OG1 : rot -35:sc= 0.877 USER MOD Single : A 13 SER OG : rot 47:sc= 0.79 USER MOD Single : A 17 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.0106) USER MOD Single : A 18 HIS : no HD1:sc= -0.118 X(o=-0.12,f=0) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 18 N CYS A 2 -8.059 2.666 -5.143 1.00 0.00 N ATOM 19 CA CYS A 2 -7.074 2.969 -4.109 1.00 0.00 C ATOM 20 C CYS A 2 -7.453 2.321 -2.791 1.00 0.00 C ATOM 21 O CYS A 2 -8.618 2.309 -2.389 1.00 0.00 O ATOM 22 CB CYS A 2 -6.911 4.491 -3.960 1.00 0.00 C ATOM 23 SG CYS A 2 -7.271 5.191 -2.302 1.00 0.00 S ATOM 0 HA CYS A 2 -6.113 2.552 -4.411 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -5.887 4.753 -4.227 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -7.563 4.977 -4.685 1.00 0.00 H new ATOM 28 N ARG A 3 -6.448 1.780 -2.133 1.00 0.00 N ATOM 29 CA ARG A 3 -6.618 1.116 -0.867 1.00 0.00 C ATOM 30 C ARG A 3 -5.719 1.726 0.176 1.00 0.00 C ATOM 31 O ARG A 3 -4.507 1.507 0.193 1.00 0.00 O ATOM 32 CB ARG A 3 -6.341 -0.382 -1.015 1.00 0.00 C ATOM 33 CG ARG A 3 -7.584 -1.251 -0.875 1.00 0.00 C ATOM 34 CD ARG A 3 -8.844 -0.450 -1.159 1.00 0.00 C ATOM 35 NE ARG A 3 -9.986 -1.304 -1.486 1.00 0.00 N ATOM 36 CZ ARG A 3 -10.849 -1.063 -2.472 1.00 0.00 C ATOM 37 NH1 ARG A 3 -10.720 0.012 -3.239 1.00 0.00 N ATOM 38 NH2 ARG A 3 -11.851 -1.902 -2.692 1.00 0.00 N ATOM 0 H ARG A 3 -5.485 1.792 -2.469 1.00 0.00 H new ATOM 0 HA ARG A 3 -7.650 1.246 -0.540 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -5.889 -0.564 -1.990 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -5.611 -0.684 -0.264 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -7.522 -2.094 -1.563 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -7.631 -1.665 0.132 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -9.087 0.160 -0.289 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -8.657 0.235 -1.986 1.00 0.00 H new ATOM 0 HE ARG A 3 -10.131 -2.141 -0.921 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -9.953 0.665 -3.077 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -11.387 0.185 -3.991 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -11.960 -2.730 -2.107 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -12.513 -1.719 -3.446 1.00 0.00 H new ATOM 52 N TYR A 4 -6.336 2.498 1.046 1.00 0.00 N ATOM 53 CA TYR A 4 -5.611 3.159 2.111 1.00 0.00 C ATOM 54 C TYR A 4 -4.857 2.128 2.939 1.00 0.00 C ATOM 55 O TYR A 4 -4.667 0.992 2.508 1.00 0.00 O ATOM 56 CB TYR A 4 -6.562 3.955 3.004 1.00 0.00 C ATOM 57 CG TYR A 4 -6.096 5.371 3.256 1.00 0.00 C ATOM 58 CD1 TYR A 4 -5.815 6.226 2.200 1.00 0.00 C ATOM 59 CD2 TYR A 4 -5.935 5.851 4.550 1.00 0.00 C ATOM 60 CE1 TYR A 4 -5.388 7.520 2.423 1.00 0.00 C ATOM 61 CE2 TYR A 4 -5.506 7.145 4.783 1.00 0.00 C ATOM 62 CZ TYR A 4 -5.234 7.976 3.714 1.00 0.00 C ATOM 63 OH TYR A 4 -4.809 9.265 3.938 1.00 0.00 O ATOM 0 H TYR A 4 -7.339 2.683 1.037 1.00 0.00 H new ATOM 0 HA TYR A 4 -4.899 3.854 1.666 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -7.549 3.981 2.541 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -6.671 3.440 3.958 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -5.932 5.873 1.186 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -6.148 5.203 5.387 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -5.176 8.172 1.589 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -5.384 7.503 5.795 1.00 0.00 H new ATOM 0 HH TYR A 4 -4.754 9.428 4.903 1.00 0.00 H new ATOM 73 N LEU A 5 -4.429 2.529 4.124 1.00 0.00 N ATOM 74 CA LEU A 5 -3.690 1.636 5.015 1.00 0.00 C ATOM 75 C LEU A 5 -4.500 0.388 5.357 1.00 0.00 C ATOM 76 O LEU A 5 -5.652 0.482 5.782 1.00 0.00 O ATOM 77 CB LEU A 5 -3.312 2.369 6.301 1.00 0.00 C ATOM 78 CG LEU A 5 -1.950 1.990 6.881 1.00 0.00 C ATOM 79 CD1 LEU A 5 -1.878 0.492 7.132 1.00 0.00 C ATOM 80 CD2 LEU A 5 -0.835 2.433 5.945 1.00 0.00 C ATOM 0 H LEU A 5 -4.578 3.467 4.496 1.00 0.00 H new ATOM 0 HA LEU A 5 -2.786 1.323 4.492 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -3.322 3.442 6.107 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -4.078 2.173 7.052 1.00 0.00 H new ATOM 0 HG LEU A 5 -1.822 2.503 7.834 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -0.902 0.239 7.545 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -2.657 0.204 7.838 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -2.024 -0.042 6.193 1.00 0.00 H new ATOM 0 HD21 LEU A 5 0.129 2.156 6.371 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -0.957 1.946 4.977 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -0.877 3.514 5.815 1.00 0.00 H new ATOM 92 N PHE A 6 -3.883 -0.781 5.186 1.00 0.00 N ATOM 93 CA PHE A 6 -4.545 -2.047 5.495 1.00 0.00 C ATOM 94 C PHE A 6 -5.535 -2.444 4.405 1.00 0.00 C ATOM 95 O PHE A 6 -6.366 -3.329 4.603 1.00 0.00 O ATOM 96 CB PHE A 6 -5.271 -1.940 6.839 1.00 0.00 C ATOM 97 CG PHE A 6 -5.083 -3.135 7.731 1.00 0.00 C ATOM 98 CD1 PHE A 6 -3.815 -3.546 8.105 1.00 0.00 C ATOM 99 CD2 PHE A 6 -6.178 -3.842 8.200 1.00 0.00 C ATOM 100 CE1 PHE A 6 -3.640 -4.642 8.929 1.00 0.00 C ATOM 101 CE2 PHE A 6 -6.011 -4.938 9.025 1.00 0.00 C ATOM 102 CZ PHE A 6 -4.740 -5.339 9.390 1.00 0.00 C ATOM 0 H PHE A 6 -2.930 -0.877 4.837 1.00 0.00 H new ATOM 0 HA PHE A 6 -3.778 -2.820 5.550 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -4.919 -1.050 7.361 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -6.336 -1.801 6.655 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -2.952 -3.004 7.749 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -7.174 -3.533 7.918 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -2.645 -4.953 9.212 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -6.873 -5.481 9.384 1.00 0.00 H new ATOM 0 HZ PHE A 6 -4.607 -6.195 10.034 1.00 0.00 H new ATOM 112 N GLY A 7 -5.441 -1.790 3.254 1.00 0.00 N ATOM 113 CA GLY A 7 -6.338 -2.100 2.158 1.00 0.00 C ATOM 114 C GLY A 7 -5.802 -3.202 1.263 1.00 0.00 C ATOM 115 O GLY A 7 -4.685 -3.111 0.760 1.00 0.00 O ATOM 0 H GLY A 7 -4.762 -1.053 3.060 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -7.306 -2.400 2.559 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -6.504 -1.202 1.563 1.00 0.00 H new ATOM 119 N GLY A 8 -6.601 -4.246 1.064 1.00 0.00 N ATOM 120 CA GLY A 8 -6.176 -5.350 0.220 1.00 0.00 C ATOM 121 C GLY A 8 -5.776 -4.889 -1.168 1.00 0.00 C ATOM 122 O GLY A 8 -6.512 -4.146 -1.815 1.00 0.00 O ATOM 0 H GLY A 8 -7.531 -4.348 1.470 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -5.334 -5.860 0.688 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -6.985 -6.077 0.141 1.00 0.00 H new ATOM 126 N CYS A 9 -4.604 -5.324 -1.620 1.00 0.00 N ATOM 127 CA CYS A 9 -4.108 -4.941 -2.938 1.00 0.00 C ATOM 128 C CYS A 9 -3.462 -6.121 -3.655 1.00 0.00 C ATOM 129 O CYS A 9 -2.741 -6.912 -3.046 1.00 0.00 O ATOM 130 CB CYS A 9 -3.093 -3.804 -2.808 1.00 0.00 C ATOM 131 SG CYS A 9 -1.783 -4.116 -1.579 1.00 0.00 S ATOM 0 H CYS A 9 -3.982 -5.939 -1.096 1.00 0.00 H new ATOM 0 HA CYS A 9 -4.961 -4.606 -3.529 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.631 -3.630 -3.780 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -3.620 -2.889 -2.537 1.00 0.00 H new ATOM 136 N LYS A 10 -3.714 -6.223 -4.956 1.00 0.00 N ATOM 137 CA LYS A 10 -3.145 -7.296 -5.764 1.00 0.00 C ATOM 138 C LYS A 10 -1.772 -6.889 -6.281 1.00 0.00 C ATOM 139 O LYS A 10 -0.936 -7.732 -6.606 1.00 0.00 O ATOM 140 CB LYS A 10 -4.074 -7.637 -6.931 1.00 0.00 C ATOM 141 CG LYS A 10 -5.218 -8.560 -6.545 1.00 0.00 C ATOM 142 CD LYS A 10 -5.107 -9.905 -7.243 1.00 0.00 C ATOM 143 CE LYS A 10 -4.903 -11.035 -6.248 1.00 0.00 C ATOM 144 NZ LYS A 10 -5.806 -12.186 -6.525 1.00 0.00 N ATOM 0 H LYS A 10 -4.309 -5.576 -5.473 1.00 0.00 H new ATOM 0 HA LYS A 10 -3.036 -8.183 -5.140 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -4.485 -6.714 -7.340 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -3.491 -8.106 -7.724 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -5.219 -8.708 -5.465 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -6.168 -8.092 -6.803 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -6.010 -10.090 -7.824 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -4.274 -9.883 -7.946 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -3.866 -11.369 -6.285 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -5.083 -10.667 -5.238 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -5.637 -12.936 -5.825 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -6.796 -11.873 -6.465 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -5.617 -12.554 -7.479 1.00 0.00 H new ATOM 158 N THR A 11 -1.553 -5.585 -6.333 1.00 0.00 N ATOM 159 CA THR A 11 -0.285 -5.025 -6.785 1.00 0.00 C ATOM 160 C THR A 11 -0.023 -3.703 -6.092 1.00 0.00 C ATOM 161 O THR A 11 -0.813 -3.258 -5.261 1.00 0.00 O ATOM 162 CB THR A 11 -0.274 -4.809 -8.302 1.00 0.00 C ATOM 163 OG1 THR A 11 0.101 -3.480 -8.624 1.00 0.00 O ATOM 164 CG2 THR A 11 -1.608 -5.068 -8.958 1.00 0.00 C ATOM 0 H THR A 11 -2.245 -4.885 -6.065 1.00 0.00 H new ATOM 0 HA THR A 11 0.498 -5.740 -6.532 1.00 0.00 H new ATOM 0 HB THR A 11 0.450 -5.530 -8.681 1.00 0.00 H new ATOM 0 HG1 THR A 11 -0.629 -3.042 -9.109 1.00 0.00 H new ATOM 0 HG21 THR A 11 -1.525 -4.895 -10.031 1.00 0.00 H new ATOM 0 HG22 THR A 11 -1.907 -6.101 -8.778 1.00 0.00 H new ATOM 0 HG23 THR A 11 -2.356 -4.395 -8.539 1.00 0.00 H new ATOM 172 N THR A 12 1.079 -3.073 -6.457 1.00 0.00 N ATOM 173 CA THR A 12 1.441 -1.788 -5.884 1.00 0.00 C ATOM 174 C THR A 12 0.554 -0.687 -6.453 1.00 0.00 C ATOM 175 O THR A 12 0.291 0.319 -5.793 1.00 0.00 O ATOM 176 CB THR A 12 2.908 -1.471 -6.161 1.00 0.00 C ATOM 177 OG1 THR A 12 3.754 -2.183 -5.274 1.00 0.00 O ATOM 178 CG2 THR A 12 3.228 -0.001 -6.026 1.00 0.00 C ATOM 0 H THR A 12 1.739 -3.430 -7.148 1.00 0.00 H new ATOM 0 HA THR A 12 1.293 -1.840 -4.805 1.00 0.00 H new ATOM 0 HB THR A 12 3.084 -1.774 -7.193 1.00 0.00 H new ATOM 0 HG1 THR A 12 3.321 -2.258 -4.398 1.00 0.00 H new ATOM 0 HG21 THR A 12 4.285 0.162 -6.235 1.00 0.00 H new ATOM 0 HG22 THR A 12 2.626 0.569 -6.734 1.00 0.00 H new ATOM 0 HG23 THR A 12 3.004 0.329 -5.012 1.00 0.00 H new ATOM 186 N SER A 13 0.102 -0.887 -7.684 1.00 0.00 N ATOM 187 CA SER A 13 -0.749 0.081 -8.353 1.00 0.00 C ATOM 188 C SER A 13 -2.210 -0.112 -7.962 1.00 0.00 C ATOM 189 O SER A 13 -3.104 0.505 -8.540 1.00 0.00 O ATOM 190 CB SER A 13 -0.596 -0.032 -9.871 1.00 0.00 C ATOM 191 OG SER A 13 -1.856 0.010 -10.517 1.00 0.00 O ATOM 0 H SER A 13 0.313 -1.716 -8.240 1.00 0.00 H new ATOM 0 HA SER A 13 -0.437 1.076 -8.037 1.00 0.00 H new ATOM 0 HB2 SER A 13 0.031 0.781 -10.238 1.00 0.00 H new ATOM 0 HB3 SER A 13 -0.088 -0.964 -10.120 1.00 0.00 H new ATOM 0 HG SER A 13 -2.389 0.745 -10.148 1.00 0.00 H new ATOM 197 N ASP A 14 -2.448 -0.978 -6.983 1.00 0.00 N ATOM 198 CA ASP A 14 -3.800 -1.255 -6.523 1.00 0.00 C ATOM 199 C ASP A 14 -4.113 -0.495 -5.239 1.00 0.00 C ATOM 200 O ASP A 14 -5.214 -0.603 -4.699 1.00 0.00 O ATOM 201 CB ASP A 14 -3.984 -2.756 -6.297 1.00 0.00 C ATOM 202 CG ASP A 14 -4.249 -3.505 -7.586 1.00 0.00 C ATOM 203 OD1 ASP A 14 -3.585 -3.197 -8.598 1.00 0.00 O ATOM 204 OD2 ASP A 14 -5.121 -4.400 -7.587 1.00 0.00 O ATOM 0 H ASP A 14 -1.721 -1.499 -6.494 1.00 0.00 H new ATOM 0 HA ASP A 14 -4.492 -0.919 -7.295 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -3.091 -3.161 -5.821 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -4.813 -2.918 -5.609 1.00 0.00 H new ATOM 209 N CYS A 15 -3.146 0.277 -4.752 1.00 0.00 N ATOM 210 CA CYS A 15 -3.341 1.046 -3.528 1.00 0.00 C ATOM 211 C CYS A 15 -3.383 2.541 -3.812 1.00 0.00 C ATOM 212 O CYS A 15 -3.209 2.983 -4.948 1.00 0.00 O ATOM 213 CB CYS A 15 -2.234 0.752 -2.513 1.00 0.00 C ATOM 214 SG CYS A 15 -1.941 -1.022 -2.228 1.00 0.00 S ATOM 0 H CYS A 15 -2.227 0.386 -5.182 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.300 0.742 -3.109 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.308 1.212 -2.858 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.490 1.224 -1.565 1.00 0.00 H new ATOM 219 N CYS A 16 -3.623 3.303 -2.758 1.00 0.00 N ATOM 220 CA CYS A 16 -3.708 4.749 -2.842 1.00 0.00 C ATOM 221 C CYS A 16 -2.370 5.394 -3.173 1.00 0.00 C ATOM 222 O CYS A 16 -1.582 4.853 -3.949 1.00 0.00 O ATOM 223 CB CYS A 16 -4.306 5.288 -1.545 1.00 0.00 C ATOM 224 SG CYS A 16 -5.843 4.431 -1.064 1.00 0.00 S ATOM 0 H CYS A 16 -3.765 2.934 -1.818 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.364 5.013 -3.671 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.574 5.188 -0.744 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -4.510 6.353 -1.659 1.00 0.00 H new ATOM 229 N LYS A 17 -2.147 6.574 -2.624 1.00 0.00 N ATOM 230 CA LYS A 17 -0.932 7.332 -2.901 1.00 0.00 C ATOM 231 C LYS A 17 0.175 7.038 -1.905 1.00 0.00 C ATOM 232 O LYS A 17 1.195 6.438 -2.246 1.00 0.00 O ATOM 233 CB LYS A 17 -1.240 8.829 -2.893 1.00 0.00 C ATOM 234 CG LYS A 17 -1.659 9.375 -4.248 1.00 0.00 C ATOM 235 CD LYS A 17 -0.938 10.673 -4.571 1.00 0.00 C ATOM 236 CE LYS A 17 -0.419 10.682 -6.000 1.00 0.00 C ATOM 237 NZ LYS A 17 -1.527 10.626 -6.992 1.00 0.00 N ATOM 0 H LYS A 17 -2.792 7.033 -1.981 1.00 0.00 H new ATOM 0 HA LYS A 17 -0.579 7.024 -3.885 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -2.034 9.024 -2.172 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -0.358 9.370 -2.550 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -1.446 8.637 -5.021 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -2.736 9.544 -4.257 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -1.616 11.513 -4.424 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -0.106 10.810 -3.880 1.00 0.00 H new ATOM 0 HE2 LYS A 17 0.172 11.583 -6.166 1.00 0.00 H new ATOM 0 HE3 LYS A 17 0.246 9.832 -6.150 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -1.135 10.685 -7.954 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -2.045 9.731 -6.884 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -2.176 11.423 -6.833 1.00 0.00 H new ATOM 251 N HIS A 18 -0.025 7.493 -0.680 1.00 0.00 N ATOM 252 CA HIS A 18 0.958 7.319 0.371 1.00 0.00 C ATOM 253 C HIS A 18 1.252 5.849 0.639 1.00 0.00 C ATOM 254 O HIS A 18 2.185 5.518 1.371 1.00 0.00 O ATOM 255 CB HIS A 18 0.479 7.991 1.656 1.00 0.00 C ATOM 256 CG HIS A 18 0.524 9.486 1.604 1.00 0.00 C ATOM 257 ND1 HIS A 18 0.880 10.266 2.686 1.00 0.00 N ATOM 258 CD2 HIS A 18 0.256 10.349 0.594 1.00 0.00 C ATOM 259 CE1 HIS A 18 0.828 11.541 2.343 1.00 0.00 C ATOM 260 NE2 HIS A 18 0.453 11.618 1.081 1.00 0.00 N ATOM 0 H HIS A 18 -0.867 7.989 -0.389 1.00 0.00 H new ATOM 0 HA HIS A 18 1.882 7.788 0.033 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -0.543 7.674 1.863 1.00 0.00 H new ATOM 0 HB3 HIS A 18 1.094 7.646 2.487 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -0.054 10.088 -0.407 1.00 0.00 H new ATOM 0 HE1 HIS A 18 1.054 12.378 2.987 1.00 0.00 H new ATOM 0 HE2 HIS A 18 0.329 12.481 0.552 1.00 0.00 H new ATOM 269 N LEU A 19 0.441 4.973 0.066 1.00 0.00 N ATOM 270 CA LEU A 19 0.606 3.541 0.272 1.00 0.00 C ATOM 271 C LEU A 19 1.321 2.855 -0.884 1.00 0.00 C ATOM 272 O LEU A 19 1.503 3.424 -1.960 1.00 0.00 O ATOM 273 CB LEU A 19 -0.754 2.891 0.483 1.00 0.00 C ATOM 274 CG LEU A 19 -1.347 3.127 1.866 1.00 0.00 C ATOM 275 CD1 LEU A 19 -2.620 3.949 1.769 1.00 0.00 C ATOM 276 CD2 LEU A 19 -1.602 1.806 2.562 1.00 0.00 C ATOM 0 H LEU A 19 -0.336 5.227 -0.544 1.00 0.00 H new ATOM 0 HA LEU A 19 1.230 3.418 1.157 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -1.447 3.271 -0.268 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -0.662 1.818 0.317 1.00 0.00 H new ATOM 0 HG LEU A 19 -0.629 3.691 2.461 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -3.028 4.107 2.767 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -2.397 4.913 1.312 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -3.350 3.418 1.158 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -2.026 1.991 3.549 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -2.301 1.213 1.972 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -0.663 1.262 2.666 1.00 0.00 H new ATOM 288 N GLY A 20 1.711 1.610 -0.633 1.00 0.00 N ATOM 289 CA GLY A 20 2.394 0.809 -1.626 1.00 0.00 C ATOM 290 C GLY A 20 2.265 -0.672 -1.326 1.00 0.00 C ATOM 291 O GLY A 20 2.526 -1.108 -0.203 1.00 0.00 O ATOM 0 H GLY A 20 1.562 1.137 0.258 1.00 0.00 H new ATOM 0 HA2 GLY A 20 1.981 1.019 -2.612 1.00 0.00 H new ATOM 0 HA3 GLY A 20 3.448 1.085 -1.656 1.00 0.00 H new ATOM 295 N CYS A 21 1.844 -1.443 -2.320 1.00 0.00 N ATOM 296 CA CYS A 21 1.663 -2.876 -2.150 1.00 0.00 C ATOM 297 C CYS A 21 2.996 -3.612 -2.240 1.00 0.00 C ATOM 298 O CYS A 21 3.843 -3.282 -3.069 1.00 0.00 O ATOM 299 CB CYS A 21 0.689 -3.412 -3.198 1.00 0.00 C ATOM 300 SG CYS A 21 -0.251 -4.884 -2.669 1.00 0.00 S ATOM 0 H CYS A 21 1.621 -1.098 -3.254 1.00 0.00 H new ATOM 0 HA CYS A 21 1.247 -3.051 -1.158 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -0.014 -2.622 -3.461 1.00 0.00 H new ATOM 0 HB3 CYS A 21 1.246 -3.657 -4.102 1.00 0.00 H new ATOM 405 N TYR A 27 -1.952 -6.527 1.837 1.00 0.00 N ATOM 406 CA TYR A 27 -2.507 -5.200 2.084 1.00 0.00 C ATOM 407 C TYR A 27 -1.578 -4.117 1.564 1.00 0.00 C ATOM 408 O TYR A 27 -0.599 -4.394 0.871 1.00 0.00 O ATOM 409 CB TYR A 27 -2.750 -4.981 3.578 1.00 0.00 C ATOM 410 CG TYR A 27 -1.507 -5.142 4.423 1.00 0.00 C ATOM 411 CD1 TYR A 27 -1.111 -6.391 4.880 1.00 0.00 C ATOM 412 CD2 TYR A 27 -0.727 -4.042 4.763 1.00 0.00 C ATOM 413 CE1 TYR A 27 0.024 -6.544 5.652 1.00 0.00 C ATOM 414 CE2 TYR A 27 0.411 -4.186 5.534 1.00 0.00 C ATOM 415 CZ TYR A 27 0.781 -5.438 5.975 1.00 0.00 C ATOM 416 OH TYR A 27 1.914 -5.585 6.743 1.00 0.00 O ATOM 0 HA TYR A 27 -3.457 -5.140 1.553 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -3.155 -3.980 3.729 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -3.507 -5.686 3.922 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -1.701 -7.259 4.627 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -1.015 -3.060 4.419 1.00 0.00 H new ATOM 0 HE1 TYR A 27 0.317 -7.524 6.000 1.00 0.00 H new ATOM 0 HE2 TYR A 27 1.007 -3.322 5.789 1.00 0.00 H new ATOM 0 HH TYR A 27 2.333 -4.710 6.879 1.00 0.00 H new ATOM 426 N CYS A 28 -1.894 -2.880 1.914 1.00 0.00 N ATOM 427 CA CYS A 28 -1.095 -1.739 1.496 1.00 0.00 C ATOM 428 C CYS A 28 -0.404 -1.098 2.692 1.00 0.00 C ATOM 429 O CYS A 28 -1.020 -0.894 3.741 1.00 0.00 O ATOM 430 CB CYS A 28 -1.974 -0.710 0.787 1.00 0.00 C ATOM 431 SG CYS A 28 -3.004 -1.405 -0.544 1.00 0.00 S ATOM 0 H CYS A 28 -2.702 -2.640 2.489 1.00 0.00 H new ATOM 0 HA CYS A 28 -0.331 -2.092 0.803 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -2.622 -0.233 1.522 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -1.337 0.070 0.370 1.00 0.00 H new ATOM 436 N ALA A 29 0.874 -0.777 2.524 1.00 0.00 N ATOM 437 CA ALA A 29 1.651 -0.153 3.586 1.00 0.00 C ATOM 438 C ALA A 29 2.276 1.152 3.105 1.00 0.00 C ATOM 439 O ALA A 29 2.604 1.295 1.928 1.00 0.00 O ATOM 440 CB ALA A 29 2.728 -1.106 4.082 1.00 0.00 C ATOM 0 H ALA A 29 1.393 -0.939 1.661 1.00 0.00 H new ATOM 0 HA ALA A 29 0.979 0.076 4.413 1.00 0.00 H new ATOM 0 HB1 ALA A 29 3.301 -0.626 4.876 1.00 0.00 H new ATOM 0 HB2 ALA A 29 2.262 -2.013 4.468 1.00 0.00 H new ATOM 0 HB3 ALA A 29 3.394 -1.363 3.258 1.00 0.00 H new ATOM 446 N TRP A 30 2.431 2.104 4.020 1.00 0.00 N ATOM 447 CA TRP A 30 3.011 3.398 3.682 1.00 0.00 C ATOM 448 C TRP A 30 4.303 3.228 2.888 1.00 0.00 C ATOM 449 O TRP A 30 5.004 2.226 3.027 1.00 0.00 O ATOM 450 CB TRP A 30 3.274 4.214 4.949 1.00 0.00 C ATOM 451 CG TRP A 30 2.034 4.500 5.739 1.00 0.00 C ATOM 452 CD1 TRP A 30 1.847 4.287 7.072 1.00 0.00 C ATOM 453 CD2 TRP A 30 0.807 5.053 5.245 1.00 0.00 C ATOM 454 NE1 TRP A 30 0.581 4.673 7.441 1.00 0.00 N ATOM 455 CE2 TRP A 30 -0.076 5.146 6.337 1.00 0.00 C ATOM 456 CE3 TRP A 30 0.369 5.479 3.986 1.00 0.00 C ATOM 457 CZ2 TRP A 30 -1.370 5.647 6.210 1.00 0.00 C ATOM 458 CZ3 TRP A 30 -0.914 5.976 3.862 1.00 0.00 C ATOM 459 CH2 TRP A 30 -1.771 6.056 4.967 1.00 0.00 C ATOM 0 H TRP A 30 2.163 2.004 4.999 1.00 0.00 H new ATOM 0 HA TRP A 30 2.295 3.935 3.060 1.00 0.00 H new ATOM 0 HB2 TRP A 30 3.981 3.675 5.579 1.00 0.00 H new ATOM 0 HB3 TRP A 30 3.746 5.157 4.674 1.00 0.00 H new ATOM 0 HD1 TRP A 30 2.587 3.874 7.742 1.00 0.00 H new ATOM 0 HE1 TRP A 30 0.194 4.616 8.383 1.00 0.00 H new ATOM 0 HE3 TRP A 30 1.022 5.420 3.128 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 -2.032 5.710 7.061 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 -1.263 6.309 2.896 1.00 0.00 H new ATOM 0 HH2 TRP A 30 -2.769 6.448 4.835 1.00 0.00 H new