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= 0.0401 USER MOD ----------------------------------------------------------------- ATOM 85 N PHE A 5 -7.732 1.188 9.217 1.00 0.00 N ATOM 86 CA PHE A 5 -6.983 2.135 8.342 1.00 0.00 C ATOM 87 C PHE A 5 -5.748 1.444 7.756 1.00 0.00 C ATOM 88 O PHE A 5 -5.587 0.245 7.865 1.00 0.00 O ATOM 89 CB PHE A 5 -6.570 3.286 9.261 1.00 0.00 C ATOM 90 CG PHE A 5 -6.001 2.731 10.544 1.00 0.00 C ATOM 91 CD1 PHE A 5 -4.798 2.015 10.526 1.00 0.00 C ATOM 92 CD2 PHE A 5 -6.676 2.935 11.754 1.00 0.00 C ATOM 93 CE1 PHE A 5 -4.270 1.503 11.717 1.00 0.00 C ATOM 94 CE2 PHE A 5 -6.148 2.422 12.944 1.00 0.00 C ATOM 95 CZ PHE A 5 -4.945 1.706 12.926 1.00 0.00 C ATOM 0 HA PHE A 5 -7.583 2.484 7.501 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -5.830 3.913 8.765 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -7.431 3.919 9.477 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -4.277 1.858 9.593 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -7.604 3.488 11.769 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -3.342 0.951 11.703 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -6.669 2.578 13.877 1.00 0.00 H new ATOM 0 HZ PHE A 5 -4.538 1.310 13.845 1.00 0.00 H new ATOM 105 N ARG A 6 -4.879 2.190 7.134 1.00 0.00 N ATOM 106 CA ARG A 6 -3.658 1.574 6.539 1.00 0.00 C ATOM 107 C ARG A 6 -2.766 2.649 5.911 1.00 0.00 C ATOM 108 O ARG A 6 -1.559 2.513 5.861 1.00 0.00 O ATOM 109 CB ARG A 6 -4.180 0.619 5.463 1.00 0.00 C ATOM 110 CG ARG A 6 -3.035 -0.262 4.963 1.00 0.00 C ATOM 111 CD ARG A 6 -3.604 -1.561 4.386 1.00 0.00 C ATOM 112 NE ARG A 6 -2.412 -2.364 3.995 1.00 0.00 N ATOM 113 CZ ARG A 6 -2.568 -3.529 3.429 1.00 0.00 C ATOM 114 NH1 ARG A 6 -3.388 -3.661 2.423 1.00 0.00 N ATOM 115 NH2 ARG A 6 -1.903 -4.563 3.869 1.00 0.00 N ATOM 0 H ARG A 6 -4.960 3.199 7.011 1.00 0.00 H new ATOM 0 HA ARG A 6 -3.054 1.060 7.287 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -4.979 -0.001 5.869 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -4.605 1.185 4.635 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -2.462 0.266 4.201 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -2.349 -0.484 5.781 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -4.210 -2.088 5.123 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -4.246 -1.364 3.527 1.00 0.00 H new ATOM 0 HE ARG A 6 -1.474 -2.003 4.170 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -3.907 -2.853 2.079 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -3.510 -4.572 1.981 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -1.262 -4.460 4.655 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -2.025 -5.474 3.426 1.00 0.00 H new ATOM 129 N VAL A 7 -3.346 3.715 5.431 1.00 0.00 N ATOM 130 CA VAL A 7 -2.526 4.791 4.806 1.00 0.00 C ATOM 131 C VAL A 7 -3.237 6.140 4.928 1.00 0.00 C ATOM 132 O VAL A 7 -4.298 6.346 4.376 1.00 0.00 O ATOM 133 CB VAL A 7 -2.396 4.388 3.339 1.00 0.00 C ATOM 134 CG1 VAL A 7 -1.567 5.437 2.595 1.00 0.00 C ATOM 135 CG2 VAL A 7 -1.702 3.028 3.242 1.00 0.00 C ATOM 0 H VAL A 7 -4.351 3.887 5.445 1.00 0.00 H new ATOM 0 HA VAL A 7 -1.555 4.900 5.288 1.00 0.00 H new ATOM 0 HB VAL A 7 -3.388 4.322 2.891 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -1.473 5.151 1.547 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -2.061 6.406 2.663 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -0.576 5.502 3.043 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -1.609 2.741 2.195 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -0.710 3.093 3.690 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -2.291 2.280 3.773 1.00 0.00 H new ATOM 145 N CYS A 8 -2.657 7.061 5.649 1.00 0.00 N ATOM 146 CA CYS A 8 -3.299 8.400 5.805 1.00 0.00 C ATOM 147 C CYS A 8 -2.650 9.416 4.863 1.00 0.00 C ATOM 148 O CYS A 8 -1.516 9.812 5.046 1.00 0.00 O ATOM 149 CB CYS A 8 -3.061 8.793 7.264 1.00 0.00 C ATOM 150 SG CYS A 8 -4.385 8.115 8.294 1.00 0.00 S ATOM 0 H CYS A 8 -1.768 6.946 6.136 1.00 0.00 H new ATOM 0 HA CYS A 8 -4.361 8.375 5.559 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.095 8.417 7.600 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.031 9.878 7.359 1.00 0.00 H new ATOM 207 N PHE A 12 -7.050 11.694 3.865 1.00 0.00 N ATOM 208 CA PHE A 12 -7.748 10.474 3.368 1.00 0.00 C ATOM 209 C PHE A 12 -7.061 9.214 3.904 1.00 0.00 C ATOM 210 O PHE A 12 -6.061 8.769 3.378 1.00 0.00 O ATOM 211 CB PHE A 12 -7.629 10.543 1.845 1.00 0.00 C ATOM 212 CG PHE A 12 -8.989 10.336 1.223 1.00 0.00 C ATOM 213 CD1 PHE A 12 -9.633 9.099 1.343 1.00 0.00 C ATOM 214 CD2 PHE A 12 -9.608 11.383 0.528 1.00 0.00 C ATOM 215 CE1 PHE A 12 -10.895 8.908 0.766 1.00 0.00 C ATOM 216 CE2 PHE A 12 -10.869 11.192 -0.048 1.00 0.00 C ATOM 217 CZ PHE A 12 -11.513 9.954 0.071 1.00 0.00 C ATOM 0 HA PHE A 12 -8.787 10.431 3.695 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -7.223 11.509 1.545 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -6.935 9.782 1.489 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -9.157 8.292 1.880 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -9.112 12.338 0.437 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -11.391 7.953 0.857 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -11.346 11.999 -0.584 1.00 0.00 H new ATOM 0 HZ PHE A 12 -12.486 9.806 -0.373 1.00 0.00 H new ATOM 227 N CYS A 13 -7.593 8.635 4.946 1.00 0.00 N ATOM 228 CA CYS A 13 -6.971 7.402 5.513 1.00 0.00 C ATOM 229 C CYS A 13 -7.738 6.165 5.051 1.00 0.00 C ATOM 230 O CYS A 13 -8.951 6.156 4.997 1.00 0.00 O ATOM 231 CB CYS A 13 -7.076 7.564 7.030 1.00 0.00 C ATOM 232 SG CYS A 13 -6.064 8.967 7.562 1.00 0.00 S ATOM 0 H CYS A 13 -8.430 8.961 5.429 1.00 0.00 H new ATOM 0 HA CYS A 13 -5.938 7.275 5.189 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -8.115 7.722 7.318 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -6.743 6.653 7.527 1.00 0.00 H new ATOM 237 N TYR A 14 -7.035 5.119 4.716 1.00 0.00 N ATOM 238 CA TYR A 14 -7.724 3.879 4.255 1.00 0.00 C ATOM 239 C TYR A 14 -8.720 3.401 5.315 1.00 0.00 C ATOM 240 O TYR A 14 -8.735 3.884 6.430 1.00 0.00 O ATOM 241 CB TYR A 14 -6.607 2.854 4.066 1.00 0.00 C ATOM 242 CG TYR A 14 -6.613 2.366 2.638 1.00 0.00 C ATOM 243 CD1 TYR A 14 -7.475 1.331 2.259 1.00 0.00 C ATOM 244 CD2 TYR A 14 -5.758 2.948 1.695 1.00 0.00 C ATOM 245 CE1 TYR A 14 -7.482 0.876 0.934 1.00 0.00 C ATOM 246 CE2 TYR A 14 -5.765 2.493 0.371 1.00 0.00 C ATOM 247 CZ TYR A 14 -6.627 1.457 -0.009 1.00 0.00 C ATOM 248 OH TYR A 14 -6.634 1.009 -1.314 1.00 0.00 O ATOM 0 H TYR A 14 -6.017 5.068 4.741 1.00 0.00 H new ATOM 0 HA TYR A 14 -8.291 4.038 3.338 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -5.643 3.302 4.305 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -6.747 2.016 4.749 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -8.135 0.883 2.988 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -5.094 3.747 1.988 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -8.147 0.077 0.641 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -5.105 2.941 -0.357 1.00 0.00 H new ATOM 0 HH TYR A 14 -5.982 1.519 -1.839 1.00 0.00 H new ATOM 258 N ARG A 15 -9.552 2.455 4.976 1.00 0.00 N ATOM 259 CA ARG A 15 -10.548 1.945 5.964 1.00 0.00 C ATOM 260 C ARG A 15 -10.482 0.418 6.037 1.00 0.00 C ATOM 261 O ARG A 15 -11.316 -0.276 5.489 1.00 0.00 O ATOM 262 CB ARG A 15 -11.906 2.400 5.429 1.00 0.00 C ATOM 263 CG ARG A 15 -13.018 1.626 6.138 1.00 0.00 C ATOM 264 CD ARG A 15 -13.696 0.679 5.144 1.00 0.00 C ATOM 265 NE ARG A 15 -15.122 1.106 5.119 1.00 0.00 N ATOM 266 CZ ARG A 15 -15.441 2.288 4.669 1.00 0.00 C ATOM 267 NH1 ARG A 15 -14.696 2.865 3.767 1.00 0.00 N ATOM 268 NH2 ARG A 15 -16.504 2.894 5.123 1.00 0.00 N ATOM 0 H ARG A 15 -9.586 2.012 4.058 1.00 0.00 H new ATOM 0 HA ARG A 15 -10.362 2.319 6.971 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -12.033 3.470 5.591 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -11.960 2.232 4.353 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -12.606 1.059 6.973 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -13.750 2.319 6.553 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -13.244 0.754 4.155 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -13.600 -0.360 5.460 1.00 0.00 H new ATOM 0 HE ARG A 15 -15.850 0.474 5.454 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -13.864 2.392 3.414 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -14.945 3.789 3.415 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -17.085 2.443 5.830 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -16.753 3.818 4.771 1.00 0.00 H new ATOM 282 N LYS A 16 -9.497 -0.112 6.711 1.00 0.00 N ATOM 283 CA LYS A 16 -9.379 -1.594 6.819 1.00 0.00 C ATOM 284 C LYS A 16 -9.138 -2.000 8.274 1.00 0.00 C ATOM 285 O LYS A 16 -8.109 -1.704 8.849 1.00 0.00 O ATOM 286 CB LYS A 16 -8.174 -1.960 5.952 1.00 0.00 C ATOM 287 CG LYS A 16 -7.957 -3.474 5.994 1.00 0.00 C ATOM 288 CD LYS A 16 -6.650 -3.825 5.280 1.00 0.00 C ATOM 289 CE LYS A 16 -6.920 -4.884 4.209 1.00 0.00 C ATOM 290 NZ LYS A 16 -7.047 -4.120 2.936 1.00 0.00 N ATOM 0 H LYS A 16 -8.769 0.417 7.191 1.00 0.00 H new ATOM 0 HA LYS A 16 -10.285 -2.106 6.493 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -8.339 -1.634 4.925 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -7.284 -1.444 6.311 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -7.922 -3.818 7.028 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -8.793 -3.985 5.516 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -6.222 -2.932 4.824 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -5.920 -4.197 5.998 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -6.107 -5.608 4.156 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -7.830 -5.443 4.427 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -7.233 -4.779 2.153 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -7.833 -3.444 3.014 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -6.163 -3.604 2.751 1.00 0.00 H new ATOM 304 N CYS A 17 -10.079 -2.675 8.873 1.00 0.00 N ATOM 305 CA CYS A 17 -9.905 -3.102 10.290 1.00 0.00 C ATOM 306 C CYS A 17 -8.924 -4.274 10.374 1.00 0.00 C ATOM 307 O CYS A 17 -8.867 -5.113 9.498 1.00 0.00 O ATOM 308 CB CYS A 17 -11.299 -3.537 10.747 1.00 0.00 C ATOM 309 SG CYS A 17 -12.497 -2.244 10.341 1.00 0.00 S ATOM 0 H CYS A 17 -10.962 -2.950 8.442 1.00 0.00 H new ATOM 0 HA CYS A 17 -9.501 -2.305 10.914 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -11.578 -4.472 10.260 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -11.300 -3.724 11.821 1.00 0.00 H new ATOM 0 HG CYS A 17 -13.682 -2.614 10.727 1.00 0.00 H new