USER MOD reduce.3.24.130724 H: found=0, std=0, add=86, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 87 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 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 85 N PHE A 5 -4.184 -2.314 4.379 1.00 0.00 N ATOM 86 CA PHE A 5 -2.997 -1.446 4.125 1.00 0.00 C ATOM 87 C PHE A 5 -2.964 -0.288 5.125 1.00 0.00 C ATOM 88 O PHE A 5 -1.949 -0.012 5.735 1.00 0.00 O ATOM 89 CB PHE A 5 -3.190 -0.922 2.702 1.00 0.00 C ATOM 90 CG PHE A 5 -3.467 -2.078 1.771 1.00 0.00 C ATOM 91 CD1 PHE A 5 -4.766 -2.586 1.651 1.00 0.00 C ATOM 92 CD2 PHE A 5 -2.424 -2.644 1.027 1.00 0.00 C ATOM 93 CE1 PHE A 5 -5.023 -3.658 0.789 1.00 0.00 C ATOM 94 CE2 PHE A 5 -2.680 -3.718 0.165 1.00 0.00 C ATOM 95 CZ PHE A 5 -3.979 -4.224 0.046 1.00 0.00 C ATOM 0 HA PHE A 5 -2.057 -1.987 4.237 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -4.017 -0.213 2.674 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -2.299 -0.385 2.377 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -5.571 -2.150 2.224 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -1.422 -2.252 1.118 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -6.026 -4.049 0.697 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -1.875 -4.155 -0.407 1.00 0.00 H new ATOM 0 HZ PHE A 5 -4.177 -5.052 -0.619 1.00 0.00 H new ATOM 105 N ARG A 6 -4.064 0.391 5.297 1.00 0.00 N ATOM 106 CA ARG A 6 -4.094 1.531 6.258 1.00 0.00 C ATOM 107 C ARG A 6 -3.039 2.574 5.876 1.00 0.00 C ATOM 108 O ARG A 6 -1.858 2.377 6.077 1.00 0.00 O ATOM 109 CB ARG A 6 -3.770 0.912 7.618 1.00 0.00 C ATOM 110 CG ARG A 6 -4.477 1.702 8.721 1.00 0.00 C ATOM 111 CD ARG A 6 -4.433 0.907 10.028 1.00 0.00 C ATOM 112 NE ARG A 6 -3.338 1.531 10.819 1.00 0.00 N ATOM 113 CZ ARG A 6 -2.975 1.007 11.958 1.00 0.00 C ATOM 114 NH1 ARG A 6 -3.735 1.143 13.011 1.00 0.00 N ATOM 115 NH2 ARG A 6 -1.854 0.345 12.045 1.00 0.00 N ATOM 0 H ARG A 6 -4.943 0.207 4.814 1.00 0.00 H new ATOM 0 HA ARG A 6 -5.057 2.042 6.262 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -4.090 -0.130 7.640 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -2.693 0.919 7.785 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -3.995 2.670 8.856 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -5.511 1.898 8.437 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -5.384 0.964 10.557 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -4.234 -0.148 9.842 1.00 0.00 H new ATOM 0 HE ARG A 6 -2.871 2.368 10.471 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -4.612 1.659 12.944 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -3.451 0.733 13.901 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -1.261 0.237 11.223 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -1.571 -0.064 12.936 1.00 0.00 H new ATOM 129 N VAL A 7 -3.458 3.681 5.329 1.00 0.00 N ATOM 130 CA VAL A 7 -2.479 4.736 4.936 1.00 0.00 C ATOM 131 C VAL A 7 -3.153 6.110 4.942 1.00 0.00 C ATOM 132 O VAL A 7 -4.044 6.378 4.161 1.00 0.00 O ATOM 133 CB VAL A 7 -2.036 4.360 3.524 1.00 0.00 C ATOM 134 CG1 VAL A 7 -1.315 5.546 2.881 1.00 0.00 C ATOM 135 CG2 VAL A 7 -1.086 3.163 3.590 1.00 0.00 C ATOM 0 H VAL A 7 -4.435 3.902 5.137 1.00 0.00 H new ATOM 0 HA VAL A 7 -1.635 4.794 5.624 1.00 0.00 H new ATOM 0 HB VAL A 7 -2.910 4.100 2.927 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -0.999 5.277 1.873 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -1.990 6.400 2.834 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -0.441 5.807 3.478 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -0.769 2.894 2.582 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -0.212 3.424 4.187 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -1.598 2.317 4.047 1.00 0.00 H new ATOM 145 N CYS A 8 -2.735 6.984 5.818 1.00 0.00 N ATOM 146 CA CYS A 8 -3.359 8.341 5.870 1.00 0.00 C ATOM 147 C CYS A 8 -2.672 9.282 4.876 1.00 0.00 C ATOM 148 O CYS A 8 -1.476 9.488 4.925 1.00 0.00 O ATOM 149 CB CYS A 8 -3.148 8.832 7.305 1.00 0.00 C ATOM 150 SG CYS A 8 -4.504 8.247 8.356 1.00 0.00 S ATOM 0 H CYS A 8 -1.992 6.820 6.497 1.00 0.00 H new ATOM 0 HA CYS A 8 -4.416 8.312 5.603 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.195 8.467 7.688 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.104 9.921 7.324 1.00 0.00 H new ATOM 207 N PHE A 12 -7.174 11.756 4.013 1.00 0.00 N ATOM 208 CA PHE A 12 -7.956 10.512 3.757 1.00 0.00 C ATOM 209 C PHE A 12 -7.110 9.279 4.082 1.00 0.00 C ATOM 210 O PHE A 12 -6.015 9.115 3.582 1.00 0.00 O ATOM 211 CB PHE A 12 -8.291 10.555 2.266 1.00 0.00 C ATOM 212 CG PHE A 12 -9.782 10.717 2.089 1.00 0.00 C ATOM 213 CD1 PHE A 12 -10.663 9.874 2.777 1.00 0.00 C ATOM 214 CD2 PHE A 12 -10.282 11.709 1.238 1.00 0.00 C ATOM 215 CE1 PHE A 12 -12.046 10.025 2.613 1.00 0.00 C ATOM 216 CE2 PHE A 12 -11.664 11.859 1.074 1.00 0.00 C ATOM 217 CZ PHE A 12 -12.546 11.018 1.762 1.00 0.00 C ATOM 0 HA PHE A 12 -8.852 10.453 4.375 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -7.765 11.382 1.788 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -7.954 9.639 1.780 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -10.277 9.108 3.433 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -9.602 12.359 0.708 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -12.727 9.375 3.143 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -12.050 12.624 0.416 1.00 0.00 H new ATOM 0 HZ PHE A 12 -13.612 11.135 1.637 1.00 0.00 H new ATOM 227 N CYS A 13 -7.609 8.408 4.916 1.00 0.00 N ATOM 228 CA CYS A 13 -6.834 7.185 5.271 1.00 0.00 C ATOM 229 C CYS A 13 -7.506 5.943 4.684 1.00 0.00 C ATOM 230 O CYS A 13 -8.705 5.769 4.779 1.00 0.00 O ATOM 231 CB CYS A 13 -6.849 7.135 6.799 1.00 0.00 C ATOM 232 SG CYS A 13 -5.223 6.616 7.402 1.00 0.00 S ATOM 0 H CYS A 13 -8.520 8.490 5.367 1.00 0.00 H new ATOM 0 HA CYS A 13 -5.819 7.211 4.876 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -7.103 8.115 7.203 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -7.615 6.440 7.143 1.00 0.00 H new ATOM 237 N TYR A 14 -6.741 5.079 4.075 1.00 0.00 N ATOM 238 CA TYR A 14 -7.333 3.848 3.480 1.00 0.00 C ATOM 239 C TYR A 14 -7.553 2.788 4.563 1.00 0.00 C ATOM 240 O TYR A 14 -7.043 2.895 5.661 1.00 0.00 O ATOM 241 CB TYR A 14 -6.303 3.366 2.459 1.00 0.00 C ATOM 242 CG TYR A 14 -6.909 3.400 1.076 1.00 0.00 C ATOM 243 CD1 TYR A 14 -7.005 4.613 0.383 1.00 0.00 C ATOM 244 CD2 TYR A 14 -7.377 2.219 0.487 1.00 0.00 C ATOM 245 CE1 TYR A 14 -7.568 4.645 -0.897 1.00 0.00 C ATOM 246 CE2 TYR A 14 -7.939 2.251 -0.795 1.00 0.00 C ATOM 247 CZ TYR A 14 -8.034 3.464 -1.488 1.00 0.00 C ATOM 248 OH TYR A 14 -8.589 3.496 -2.750 1.00 0.00 O ATOM 0 H TYR A 14 -5.731 5.173 3.964 1.00 0.00 H new ATOM 0 HA TYR A 14 -8.303 4.038 3.021 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -5.416 3.999 2.495 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -5.981 2.353 2.702 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -6.644 5.524 0.837 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -7.304 1.283 1.022 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -7.643 5.581 -1.430 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -8.299 1.340 -1.249 1.00 0.00 H new ATOM 0 HH TYR A 14 -8.860 2.591 -3.011 1.00 0.00 H new ATOM 258 N ARG A 15 -8.309 1.767 4.265 1.00 0.00 N ATOM 259 CA ARG A 15 -8.559 0.705 5.276 1.00 0.00 C ATOM 260 C ARG A 15 -9.374 -0.441 4.667 1.00 0.00 C ATOM 261 O ARG A 15 -10.567 -0.550 4.870 1.00 0.00 O ATOM 262 CB ARG A 15 -9.336 1.401 6.395 1.00 0.00 C ATOM 263 CG ARG A 15 -10.600 2.074 5.842 1.00 0.00 C ATOM 264 CD ARG A 15 -10.232 3.418 5.206 1.00 0.00 C ATOM 265 NE ARG A 15 -11.494 4.208 5.227 1.00 0.00 N ATOM 266 CZ ARG A 15 -12.092 4.513 4.107 1.00 0.00 C ATOM 267 NH1 ARG A 15 -12.374 3.576 3.242 1.00 0.00 N ATOM 268 NH2 ARG A 15 -12.410 5.752 3.852 1.00 0.00 N ATOM 0 H ARG A 15 -8.764 1.624 3.364 1.00 0.00 H new ATOM 0 HA ARG A 15 -7.635 0.258 5.643 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -9.610 0.675 7.160 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -8.702 2.146 6.875 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -11.074 1.428 5.103 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -11.323 2.226 6.643 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -9.443 3.918 5.767 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -9.865 3.286 4.188 1.00 0.00 H new ATOM 0 HE ARG A 15 -11.891 4.511 6.116 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -12.127 2.607 3.442 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -12.841 3.814 2.367 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -12.192 6.484 4.528 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -12.877 5.989 2.977 1.00 0.00 H new ATOM 282 N LYS A 16 -8.735 -1.306 3.925 1.00 0.00 N ATOM 283 CA LYS A 16 -9.470 -2.446 3.306 1.00 0.00 C ATOM 284 C LYS A 16 -8.741 -3.761 3.587 1.00 0.00 C ATOM 285 O LYS A 16 -7.653 -3.995 3.101 1.00 0.00 O ATOM 286 CB LYS A 16 -9.476 -2.147 1.806 1.00 0.00 C ATOM 287 CG LYS A 16 -10.919 -2.062 1.306 1.00 0.00 C ATOM 288 CD LYS A 16 -11.334 -3.410 0.713 1.00 0.00 C ATOM 289 CE LYS A 16 -12.782 -3.715 1.101 1.00 0.00 C ATOM 290 NZ LYS A 16 -13.160 -4.897 0.276 1.00 0.00 N ATOM 0 H LYS A 16 -7.736 -1.272 3.721 1.00 0.00 H new ATOM 0 HA LYS A 16 -10.479 -2.551 3.705 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -8.957 -1.209 1.610 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -8.939 -2.928 1.267 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -11.584 -1.793 2.127 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -11.009 -1.279 0.554 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -11.234 -3.388 -0.372 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -10.675 -4.198 1.078 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -12.868 -3.933 2.166 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -13.433 -2.865 0.896 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -14.142 -5.167 0.486 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -13.075 -4.658 -0.733 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -12.527 -5.692 0.498 1.00 0.00 H new ATOM 304 N CYS A 17 -9.333 -4.622 4.368 1.00 0.00 N ATOM 305 CA CYS A 17 -8.673 -5.925 4.678 1.00 0.00 C ATOM 306 C CYS A 17 -8.981 -6.945 3.578 1.00 0.00 C ATOM 307 O CYS A 17 -10.098 -7.053 3.115 1.00 0.00 O ATOM 308 CB CYS A 17 -9.272 -6.378 6.012 1.00 0.00 C ATOM 309 SG CYS A 17 -8.168 -5.899 7.364 1.00 0.00 S ATOM 0 H CYS A 17 -10.244 -4.482 4.805 1.00 0.00 H new ATOM 0 HA CYS A 17 -7.589 -5.831 4.735 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -10.254 -5.927 6.153 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -9.415 -7.459 6.010 1.00 0.00 H new ATOM 0 HG CYS A 17 -8.678 -6.282 8.497 1.00 0.00 H new