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 180:sc= -0.376! USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 174:sc= -0.228 (180deg=-0.394) USER MOD Single : A 18 HIS : no HD1:sc= -0.027 X(o=-0.027,f=-0.083) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 18 N CYS A 2 -8.239 2.734 -4.404 1.00 0.00 N ATOM 19 CA CYS A 2 -7.134 3.183 -3.568 1.00 0.00 C ATOM 20 C CYS A 2 -7.214 2.547 -2.192 1.00 0.00 C ATOM 21 O CYS A 2 -7.911 3.009 -1.291 1.00 0.00 O ATOM 22 CB CYS A 2 -7.107 4.725 -3.505 1.00 0.00 C ATOM 23 SG CYS A 2 -7.269 5.501 -1.849 1.00 0.00 S ATOM 0 HA CYS A 2 -6.192 2.860 -4.011 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -6.170 5.065 -3.947 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -7.912 5.103 -4.135 1.00 0.00 H new ATOM 28 N ARG A 3 -6.489 1.456 -2.053 1.00 0.00 N ATOM 29 CA ARG A 3 -6.444 0.728 -0.811 1.00 0.00 C ATOM 30 C ARG A 3 -5.547 1.436 0.182 1.00 0.00 C ATOM 31 O ARG A 3 -4.323 1.318 0.142 1.00 0.00 O ATOM 32 CB ARG A 3 -5.964 -0.701 -1.052 1.00 0.00 C ATOM 33 CG ARG A 3 -7.082 -1.695 -1.347 1.00 0.00 C ATOM 34 CD ARG A 3 -8.415 -1.217 -0.792 1.00 0.00 C ATOM 35 NE ARG A 3 -9.452 -2.241 -0.878 1.00 0.00 N ATOM 36 CZ ARG A 3 -10.752 -1.966 -0.918 1.00 0.00 C ATOM 37 NH1 ARG A 3 -11.165 -0.706 -0.883 1.00 0.00 N ATOM 38 NH2 ARG A 3 -11.639 -2.949 -0.993 1.00 0.00 N ATOM 0 H ARG A 3 -5.918 1.054 -2.797 1.00 0.00 H new ATOM 0 HA ARG A 3 -7.450 0.685 -0.393 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -5.264 -0.701 -1.887 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -5.414 -1.040 -0.174 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -7.166 -1.840 -2.424 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -6.833 -2.664 -0.914 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -8.287 -0.920 0.249 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -8.737 -0.331 -1.339 1.00 0.00 H new ATOM 0 HE ARG A 3 -9.164 -3.219 -0.909 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -10.485 0.052 -0.825 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -12.163 -0.495 -0.914 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -11.324 -3.919 -1.020 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -12.636 -2.735 -1.024 1.00 0.00 H new ATOM 52 N TYR A 4 -6.185 2.166 1.074 1.00 0.00 N ATOM 53 CA TYR A 4 -5.485 2.905 2.104 1.00 0.00 C ATOM 54 C TYR A 4 -4.894 1.917 3.113 1.00 0.00 C ATOM 55 O TYR A 4 -5.150 0.717 3.017 1.00 0.00 O ATOM 56 CB TYR A 4 -6.456 3.875 2.788 1.00 0.00 C ATOM 57 CG TYR A 4 -6.083 4.240 4.208 1.00 0.00 C ATOM 58 CD1 TYR A 4 -5.212 5.290 4.469 1.00 0.00 C ATOM 59 CD2 TYR A 4 -6.610 3.539 5.287 1.00 0.00 C ATOM 60 CE1 TYR A 4 -4.873 5.630 5.766 1.00 0.00 C ATOM 61 CE2 TYR A 4 -6.275 3.873 6.586 1.00 0.00 C ATOM 62 CZ TYR A 4 -5.407 4.918 6.819 1.00 0.00 C ATOM 63 OH TYR A 4 -5.071 5.253 8.111 1.00 0.00 O ATOM 0 H TYR A 4 -7.200 2.263 1.105 1.00 0.00 H new ATOM 0 HA TYR A 4 -4.673 3.486 1.666 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -6.515 4.788 2.195 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -7.452 3.431 2.790 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -4.793 5.850 3.646 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -7.292 2.721 5.107 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -4.194 6.449 5.953 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -6.691 3.318 7.414 1.00 0.00 H new ATOM 0 HH TYR A 4 -5.533 4.655 8.735 1.00 0.00 H new ATOM 73 N LEU A 5 -4.111 2.412 4.068 1.00 0.00 N ATOM 74 CA LEU A 5 -3.496 1.553 5.083 1.00 0.00 C ATOM 75 C LEU A 5 -4.353 0.321 5.374 1.00 0.00 C ATOM 76 O LEU A 5 -5.532 0.438 5.705 1.00 0.00 O ATOM 77 CB LEU A 5 -3.270 2.340 6.374 1.00 0.00 C ATOM 78 CG LEU A 5 -1.824 2.763 6.634 1.00 0.00 C ATOM 79 CD1 LEU A 5 -1.780 3.935 7.602 1.00 0.00 C ATOM 80 CD2 LEU A 5 -1.016 1.592 7.173 1.00 0.00 C ATOM 0 H LEU A 5 -3.886 3.402 4.163 1.00 0.00 H new ATOM 0 HA LEU A 5 -2.538 1.213 4.689 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -3.894 3.233 6.350 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -3.611 1.735 7.214 1.00 0.00 H new ATOM 0 HG LEU A 5 -1.380 3.080 5.690 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -0.744 4.224 7.777 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -2.325 4.778 7.178 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -2.240 3.644 8.547 1.00 0.00 H new ATOM 0 HD21 LEU A 5 0.011 1.910 7.353 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -1.457 1.245 8.107 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -1.022 0.780 6.446 1.00 0.00 H new ATOM 92 N PHE A 6 -3.743 -0.854 5.250 1.00 0.00 N ATOM 93 CA PHE A 6 -4.432 -2.117 5.501 1.00 0.00 C ATOM 94 C PHE A 6 -5.470 -2.417 4.422 1.00 0.00 C ATOM 95 O PHE A 6 -6.496 -3.042 4.693 1.00 0.00 O ATOM 96 CB PHE A 6 -5.098 -2.096 6.879 1.00 0.00 C ATOM 97 CG PHE A 6 -4.118 -2.066 8.018 1.00 0.00 C ATOM 98 CD1 PHE A 6 -3.200 -3.090 8.184 1.00 0.00 C ATOM 99 CD2 PHE A 6 -4.114 -1.013 8.920 1.00 0.00 C ATOM 100 CE1 PHE A 6 -2.296 -3.067 9.230 1.00 0.00 C ATOM 101 CE2 PHE A 6 -3.212 -0.986 9.968 1.00 0.00 C ATOM 102 CZ PHE A 6 -2.302 -2.013 10.122 1.00 0.00 C ATOM 0 H PHE A 6 -2.766 -0.958 4.975 1.00 0.00 H new ATOM 0 HA PHE A 6 -3.684 -2.910 5.476 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -5.748 -1.224 6.946 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -5.734 -2.976 6.980 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -3.190 -3.916 7.488 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -4.822 -0.206 8.803 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -1.586 -3.872 9.349 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -3.219 -0.162 10.666 1.00 0.00 H new ATOM 0 HZ PHE A 6 -1.596 -1.992 10.939 1.00 0.00 H new ATOM 112 N GLY A 7 -5.197 -1.979 3.195 1.00 0.00 N ATOM 113 CA GLY A 7 -6.118 -2.223 2.099 1.00 0.00 C ATOM 114 C GLY A 7 -5.650 -3.340 1.184 1.00 0.00 C ATOM 115 O GLY A 7 -4.519 -3.321 0.698 1.00 0.00 O ATOM 0 H GLY A 7 -4.356 -1.461 2.941 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -7.099 -2.475 2.502 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -6.237 -1.308 1.519 1.00 0.00 H new ATOM 119 N GLY A 8 -6.521 -4.317 0.950 1.00 0.00 N ATOM 120 CA GLY A 8 -6.173 -5.435 0.090 1.00 0.00 C ATOM 121 C GLY A 8 -5.842 -4.997 -1.324 1.00 0.00 C ATOM 122 O GLY A 8 -6.709 -4.506 -2.047 1.00 0.00 O ATOM 0 H GLY A 8 -7.462 -4.355 1.341 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -5.318 -5.963 0.513 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -7.003 -6.141 0.064 1.00 0.00 H new ATOM 126 N CYS A 9 -4.584 -5.173 -1.719 1.00 0.00 N ATOM 127 CA CYS A 9 -4.146 -4.787 -3.059 1.00 0.00 C ATOM 128 C CYS A 9 -3.572 -5.975 -3.822 1.00 0.00 C ATOM 129 O CYS A 9 -2.919 -6.844 -3.243 1.00 0.00 O ATOM 130 CB CYS A 9 -3.094 -3.678 -2.975 1.00 0.00 C ATOM 131 SG CYS A 9 -1.744 -4.020 -1.797 1.00 0.00 S ATOM 0 H CYS A 9 -3.853 -5.578 -1.135 1.00 0.00 H new ATOM 0 HA CYS A 9 -5.020 -4.422 -3.598 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.667 -3.522 -3.965 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -3.584 -2.748 -2.689 1.00 0.00 H new ATOM 136 N LYS A 10 -3.810 -5.998 -5.131 1.00 0.00 N ATOM 137 CA LYS A 10 -3.302 -7.068 -5.981 1.00 0.00 C ATOM 138 C LYS A 10 -1.864 -6.775 -6.379 1.00 0.00 C ATOM 139 O LYS A 10 -1.088 -7.682 -6.685 1.00 0.00 O ATOM 140 CB LYS A 10 -4.174 -7.220 -7.228 1.00 0.00 C ATOM 141 CG LYS A 10 -4.923 -8.542 -7.289 1.00 0.00 C ATOM 142 CD LYS A 10 -6.406 -8.333 -7.551 1.00 0.00 C ATOM 143 CE LYS A 10 -6.637 -7.368 -8.703 1.00 0.00 C ATOM 144 NZ LYS A 10 -7.867 -7.706 -9.473 1.00 0.00 N ATOM 0 H LYS A 10 -4.351 -5.288 -5.625 1.00 0.00 H new ATOM 0 HA LYS A 10 -3.333 -8.003 -5.422 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -4.894 -6.402 -7.260 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -3.546 -7.126 -8.114 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -4.498 -9.166 -8.076 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -4.791 -9.079 -6.350 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -6.875 -9.290 -7.777 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -6.885 -7.948 -6.651 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -6.719 -6.353 -8.315 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -5.775 -7.386 -9.370 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -7.989 -7.025 -10.249 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -7.779 -8.665 -9.865 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -8.693 -7.664 -8.843 1.00 0.00 H new ATOM 158 N THR A 11 -1.522 -5.497 -6.351 1.00 0.00 N ATOM 159 CA THR A 11 -0.179 -5.040 -6.685 1.00 0.00 C ATOM 160 C THR A 11 0.064 -3.656 -6.120 1.00 0.00 C ATOM 161 O THR A 11 -0.803 -3.078 -5.467 1.00 0.00 O ATOM 162 CB THR A 11 0.040 -5.011 -8.200 1.00 0.00 C ATOM 163 OG1 THR A 11 0.524 -3.746 -8.619 1.00 0.00 O ATOM 164 CG2 THR A 11 -1.212 -5.299 -8.996 1.00 0.00 C ATOM 0 H THR A 11 -2.165 -4.747 -6.097 1.00 0.00 H new ATOM 0 HA THR A 11 0.525 -5.745 -6.244 1.00 0.00 H new ATOM 0 HB THR A 11 0.768 -5.799 -8.393 1.00 0.00 H new ATOM 0 HG1 THR A 11 0.658 -3.752 -9.590 1.00 0.00 H new ATOM 0 HG21 THR A 11 -0.983 -5.262 -10.061 1.00 0.00 H new ATOM 0 HG22 THR A 11 -1.586 -6.290 -8.740 1.00 0.00 H new ATOM 0 HG23 THR A 11 -1.971 -4.553 -8.762 1.00 0.00 H new ATOM 172 N THR A 12 1.244 -3.123 -6.393 1.00 0.00 N ATOM 173 CA THR A 12 1.598 -1.793 -5.927 1.00 0.00 C ATOM 174 C THR A 12 0.661 -0.755 -6.522 1.00 0.00 C ATOM 175 O THR A 12 0.335 0.247 -5.886 1.00 0.00 O ATOM 176 CB THR A 12 3.037 -1.456 -6.295 1.00 0.00 C ATOM 177 OG1 THR A 12 3.948 -2.213 -5.519 1.00 0.00 O ATOM 178 CG2 THR A 12 3.354 0.004 -6.089 1.00 0.00 C ATOM 0 H THR A 12 1.972 -3.590 -6.934 1.00 0.00 H new ATOM 0 HA THR A 12 1.502 -1.780 -4.841 1.00 0.00 H new ATOM 0 HB THR A 12 3.141 -1.698 -7.353 1.00 0.00 H new ATOM 0 HG1 THR A 12 4.866 -1.981 -5.773 1.00 0.00 H new ATOM 0 HG21 THR A 12 4.391 0.194 -6.365 1.00 0.00 H new ATOM 0 HG22 THR A 12 2.696 0.611 -6.711 1.00 0.00 H new ATOM 0 HG23 THR A 12 3.204 0.265 -5.041 1.00 0.00 H new ATOM 186 N SER A 13 0.229 -1.007 -7.751 1.00 0.00 N ATOM 187 CA SER A 13 -0.672 -0.105 -8.445 1.00 0.00 C ATOM 188 C SER A 13 -2.124 -0.410 -8.092 1.00 0.00 C ATOM 189 O SER A 13 -3.004 -0.372 -8.954 1.00 0.00 O ATOM 190 CB SER A 13 -0.470 -0.211 -9.957 1.00 0.00 C ATOM 191 OG SER A 13 0.824 0.226 -10.332 1.00 0.00 O ATOM 0 H SER A 13 0.492 -1.834 -8.287 1.00 0.00 H new ATOM 0 HA SER A 13 -0.444 0.912 -8.126 1.00 0.00 H new ATOM 0 HB2 SER A 13 -0.614 -1.244 -10.274 1.00 0.00 H new ATOM 0 HB3 SER A 13 -1.222 0.388 -10.470 1.00 0.00 H new ATOM 0 HG SER A 13 0.928 0.146 -11.303 1.00 0.00 H new ATOM 197 N ASP A 14 -2.370 -0.718 -6.823 1.00 0.00 N ATOM 198 CA ASP A 14 -3.714 -1.034 -6.361 1.00 0.00 C ATOM 199 C ASP A 14 -4.026 -0.327 -5.045 1.00 0.00 C ATOM 200 O ASP A 14 -5.083 -0.541 -4.452 1.00 0.00 O ATOM 201 CB ASP A 14 -3.869 -2.546 -6.193 1.00 0.00 C ATOM 202 CG ASP A 14 -4.082 -3.254 -7.516 1.00 0.00 C ATOM 203 OD1 ASP A 14 -3.506 -2.804 -8.529 1.00 0.00 O ATOM 204 OD2 ASP A 14 -4.824 -4.258 -7.539 1.00 0.00 O ATOM 0 H ASP A 14 -1.655 -0.755 -6.097 1.00 0.00 H new ATOM 0 HA ASP A 14 -4.421 -0.681 -7.111 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -2.980 -2.948 -5.708 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -4.713 -2.751 -5.534 1.00 0.00 H new ATOM 209 N CYS A 15 -3.102 0.518 -4.593 1.00 0.00 N ATOM 210 CA CYS A 15 -3.284 1.252 -3.348 1.00 0.00 C ATOM 211 C CYS A 15 -3.333 2.750 -3.601 1.00 0.00 C ATOM 212 O CYS A 15 -3.052 3.221 -4.703 1.00 0.00 O ATOM 213 CB CYS A 15 -2.153 0.935 -2.364 1.00 0.00 C ATOM 214 SG CYS A 15 -1.813 -0.843 -2.174 1.00 0.00 S ATOM 0 H CYS A 15 -2.222 0.710 -5.071 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.234 0.938 -2.915 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.244 1.435 -2.698 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.406 1.352 -1.389 1.00 0.00 H new ATOM 219 N CYS A 16 -3.702 3.486 -2.566 1.00 0.00 N ATOM 220 CA CYS A 16 -3.808 4.931 -2.637 1.00 0.00 C ATOM 221 C CYS A 16 -2.516 5.583 -3.102 1.00 0.00 C ATOM 222 O CYS A 16 -1.853 5.093 -4.016 1.00 0.00 O ATOM 223 CB CYS A 16 -4.276 5.470 -1.289 1.00 0.00 C ATOM 224 SG CYS A 16 -5.804 4.677 -0.700 1.00 0.00 S ATOM 0 H CYS A 16 -3.936 3.097 -1.653 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.551 5.189 -3.392 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.488 5.321 -0.551 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -4.439 6.545 -1.370 1.00 0.00 H new ATOM 229 N LYS A 17 -2.190 6.709 -2.504 1.00 0.00 N ATOM 230 CA LYS A 17 -1.003 7.459 -2.891 1.00 0.00 C ATOM 231 C LYS A 17 0.211 7.075 -2.070 1.00 0.00 C ATOM 232 O LYS A 17 1.122 6.403 -2.551 1.00 0.00 O ATOM 233 CB LYS A 17 -1.264 8.962 -2.755 1.00 0.00 C ATOM 234 CG LYS A 17 -1.360 9.686 -4.087 1.00 0.00 C ATOM 235 CD LYS A 17 -1.603 11.175 -3.898 1.00 0.00 C ATOM 236 CE LYS A 17 -1.660 11.905 -5.230 1.00 0.00 C ATOM 237 NZ LYS A 17 -2.016 10.991 -6.350 1.00 0.00 N ATOM 0 H LYS A 17 -2.728 7.130 -1.746 1.00 0.00 H new ATOM 0 HA LYS A 17 -0.789 7.212 -3.931 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -2.191 9.113 -2.202 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -0.464 9.409 -2.165 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -0.439 9.536 -4.651 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -2.169 9.257 -4.678 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -2.538 11.326 -3.359 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -0.809 11.599 -3.284 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -2.393 12.710 -5.172 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -0.694 12.367 -5.432 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -2.144 11.544 -7.222 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -1.253 10.298 -6.488 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -2.900 10.492 -6.123 1.00 0.00 H new ATOM 251 N HIS A 18 0.222 7.538 -0.833 1.00 0.00 N ATOM 252 CA HIS A 18 1.331 7.288 0.064 1.00 0.00 C ATOM 253 C HIS A 18 1.488 5.808 0.378 1.00 0.00 C ATOM 254 O HIS A 18 2.475 5.394 0.985 1.00 0.00 O ATOM 255 CB HIS A 18 1.142 8.075 1.358 1.00 0.00 C ATOM 256 CG HIS A 18 1.424 9.539 1.217 1.00 0.00 C ATOM 257 ND1 HIS A 18 2.557 10.030 0.604 1.00 0.00 N ATOM 258 CD2 HIS A 18 0.713 10.623 1.612 1.00 0.00 C ATOM 259 CE1 HIS A 18 2.532 11.351 0.630 1.00 0.00 C ATOM 260 NE2 HIS A 18 1.424 11.735 1.235 1.00 0.00 N ATOM 0 H HIS A 18 -0.531 8.093 -0.426 1.00 0.00 H new ATOM 0 HA HIS A 18 2.240 7.617 -0.439 1.00 0.00 H new ATOM 0 HB2 HIS A 18 0.118 7.943 1.707 1.00 0.00 H new ATOM 0 HB3 HIS A 18 1.796 7.660 2.125 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -0.236 10.614 2.127 1.00 0.00 H new ATOM 0 HE1 HIS A 18 3.290 12.005 0.225 1.00 0.00 H new ATOM 0 HE2 HIS A 18 1.142 12.702 1.396 1.00 0.00 H new ATOM 269 N LEU A 19 0.502 5.020 -0.016 1.00 0.00 N ATOM 270 CA LEU A 19 0.523 3.589 0.254 1.00 0.00 C ATOM 271 C LEU A 19 1.070 2.775 -0.909 1.00 0.00 C ATOM 272 O LEU A 19 0.734 3.006 -2.072 1.00 0.00 O ATOM 273 CB LEU A 19 -0.881 3.104 0.598 1.00 0.00 C ATOM 274 CG LEU A 19 -1.382 3.553 1.965 1.00 0.00 C ATOM 275 CD1 LEU A 19 -2.585 4.466 1.819 1.00 0.00 C ATOM 276 CD2 LEU A 19 -1.712 2.355 2.838 1.00 0.00 C ATOM 0 H LEU A 19 -0.322 5.344 -0.523 1.00 0.00 H new ATOM 0 HA LEU A 19 1.195 3.438 1.099 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -1.573 3.461 -0.165 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -0.896 2.015 0.558 1.00 0.00 H new ATOM 0 HG LEU A 19 -0.587 4.116 2.454 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -2.928 4.776 2.806 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -2.306 5.346 1.239 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -3.386 3.933 1.307 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -2.068 2.699 3.809 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -2.488 1.758 2.358 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -0.818 1.747 2.974 1.00 0.00 H new ATOM 288 N GLY A 20 1.896 1.792 -0.566 1.00 0.00 N ATOM 289 CA GLY A 20 2.473 0.908 -1.555 1.00 0.00 C ATOM 290 C GLY A 20 2.170 -0.541 -1.226 1.00 0.00 C ATOM 291 O GLY A 20 2.258 -0.947 -0.067 1.00 0.00 O ATOM 0 H GLY A 20 2.177 1.593 0.394 1.00 0.00 H new ATOM 0 HA2 GLY A 20 2.078 1.152 -2.541 1.00 0.00 H new ATOM 0 HA3 GLY A 20 3.552 1.058 -1.598 1.00 0.00 H new ATOM 295 N CYS A 21 1.789 -1.318 -2.232 1.00 0.00 N ATOM 296 CA CYS A 21 1.455 -2.719 -2.015 1.00 0.00 C ATOM 297 C CYS A 21 2.683 -3.525 -1.609 1.00 0.00 C ATOM 298 O CYS A 21 3.737 -3.434 -2.238 1.00 0.00 O ATOM 299 CB CYS A 21 0.822 -3.318 -3.271 1.00 0.00 C ATOM 300 SG CYS A 21 -0.250 -4.760 -2.958 1.00 0.00 S ATOM 0 H CYS A 21 1.704 -1.005 -3.199 1.00 0.00 H new ATOM 0 HA CYS A 21 0.735 -2.767 -1.198 1.00 0.00 H new ATOM 0 HB2 CYS A 21 0.236 -2.547 -3.771 1.00 0.00 H new ATOM 0 HB3 CYS A 21 1.615 -3.612 -3.958 1.00 0.00 H new ATOM 405 N TYR A 27 -1.806 -6.436 1.810 1.00 0.00 N ATOM 406 CA TYR A 27 -2.447 -5.160 2.103 1.00 0.00 C ATOM 407 C TYR A 27 -1.614 -3.995 1.587 1.00 0.00 C ATOM 408 O TYR A 27 -0.647 -4.186 0.849 1.00 0.00 O ATOM 409 CB TYR A 27 -2.691 -5.007 3.606 1.00 0.00 C ATOM 410 CG TYR A 27 -1.460 -5.201 4.471 1.00 0.00 C ATOM 411 CD1 TYR A 27 -0.186 -5.257 3.916 1.00 0.00 C ATOM 412 CD2 TYR A 27 -1.576 -5.320 5.851 1.00 0.00 C ATOM 413 CE1 TYR A 27 0.932 -5.428 4.710 1.00 0.00 C ATOM 414 CE2 TYR A 27 -0.463 -5.490 6.651 1.00 0.00 C ATOM 415 CZ TYR A 27 0.788 -5.545 6.076 1.00 0.00 C ATOM 416 OH TYR A 27 1.900 -5.714 6.869 1.00 0.00 O ATOM 0 HA TYR A 27 -3.408 -5.148 1.589 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -3.098 -4.014 3.795 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -3.451 -5.726 3.912 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -0.068 -5.165 2.846 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -2.555 -5.279 6.306 1.00 0.00 H new ATOM 0 HE1 TYR A 27 1.914 -5.470 4.262 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -0.573 -5.579 7.722 1.00 0.00 H new ATOM 0 HH TYR A 27 1.626 -5.778 7.808 1.00 0.00 H new ATOM 426 N CYS A 28 -1.998 -2.788 1.979 1.00 0.00 N ATOM 427 CA CYS A 28 -1.289 -1.588 1.556 1.00 0.00 C ATOM 428 C CYS A 28 -0.668 -0.869 2.744 1.00 0.00 C ATOM 429 O CYS A 28 -1.351 -0.533 3.711 1.00 0.00 O ATOM 430 CB CYS A 28 -2.236 -0.645 0.817 1.00 0.00 C ATOM 431 SG CYS A 28 -3.024 -1.392 -0.642 1.00 0.00 S ATOM 0 H CYS A 28 -2.797 -2.614 2.589 1.00 0.00 H new ATOM 0 HA CYS A 28 -0.488 -1.893 0.883 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -3.012 -0.310 1.506 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -1.682 0.241 0.506 1.00 0.00 H new ATOM 436 N ALA A 29 0.633 -0.626 2.657 1.00 0.00 N ATOM 437 CA ALA A 29 1.356 0.062 3.715 1.00 0.00 C ATOM 438 C ALA A 29 2.195 1.189 3.134 1.00 0.00 C ATOM 439 O ALA A 29 2.706 1.076 2.018 1.00 0.00 O ATOM 440 CB ALA A 29 2.235 -0.916 4.479 1.00 0.00 C ATOM 0 H ALA A 29 1.210 -0.897 1.861 1.00 0.00 H new ATOM 0 HA ALA A 29 0.633 0.490 4.409 1.00 0.00 H new ATOM 0 HB1 ALA A 29 2.769 -0.386 5.267 1.00 0.00 H new ATOM 0 HB2 ALA A 29 1.614 -1.694 4.922 1.00 0.00 H new ATOM 0 HB3 ALA A 29 2.953 -1.370 3.796 1.00 0.00 H new ATOM 446 N TRP A 30 2.335 2.277 3.885 1.00 0.00 N ATOM 447 CA TRP A 30 3.118 3.415 3.422 1.00 0.00 C ATOM 448 C TRP A 30 4.338 2.940 2.645 1.00 0.00 C ATOM 449 O TRP A 30 4.880 1.868 2.917 1.00 0.00 O ATOM 450 CB TRP A 30 3.560 4.282 4.601 1.00 0.00 C ATOM 451 CG TRP A 30 2.420 4.839 5.397 1.00 0.00 C ATOM 452 CD1 TRP A 30 2.309 4.857 6.755 1.00 0.00 C ATOM 453 CD2 TRP A 30 1.232 5.459 4.889 1.00 0.00 C ATOM 454 NE1 TRP A 30 1.127 5.451 7.126 1.00 0.00 N ATOM 455 CE2 TRP A 30 0.448 5.830 5.997 1.00 0.00 C ATOM 456 CE3 TRP A 30 0.758 5.738 3.604 1.00 0.00 C ATOM 457 CZ2 TRP A 30 -0.784 6.463 5.860 1.00 0.00 C ATOM 458 CZ3 TRP A 30 -0.466 6.367 3.470 1.00 0.00 C ATOM 459 CH2 TRP A 30 -1.225 6.724 4.591 1.00 0.00 C ATOM 0 H TRP A 30 1.920 2.394 4.809 1.00 0.00 H new ATOM 0 HA TRP A 30 2.489 4.014 2.763 1.00 0.00 H new ATOM 0 HB2 TRP A 30 4.196 3.689 5.259 1.00 0.00 H new ATOM 0 HB3 TRP A 30 4.168 5.106 4.227 1.00 0.00 H new ATOM 0 HD1 TRP A 30 3.044 4.462 7.441 1.00 0.00 H new ATOM 0 HE1 TRP A 30 0.807 5.588 8.085 1.00 0.00 H new ATOM 0 HE3 TRP A 30 1.336 5.468 2.733 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 -1.371 6.738 6.724 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 -0.844 6.587 2.482 1.00 0.00 H new ATOM 0 HH2 TRP A 30 -2.177 7.215 4.452 1.00 0.00 H new