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 -5.999 -2.142 4.966 1.00 0.00 N ATOM 86 CA PHE A 5 -4.719 -1.387 5.089 1.00 0.00 C ATOM 87 C PHE A 5 -4.923 -0.152 5.972 1.00 0.00 C ATOM 88 O PHE A 5 -5.824 -0.101 6.785 1.00 0.00 O ATOM 89 CB PHE A 5 -4.360 -0.971 3.661 1.00 0.00 C ATOM 90 CG PHE A 5 -4.562 -2.139 2.726 1.00 0.00 C ATOM 91 CD1 PHE A 5 -3.905 -3.352 2.966 1.00 0.00 C ATOM 92 CD2 PHE A 5 -5.407 -2.009 1.617 1.00 0.00 C ATOM 93 CE1 PHE A 5 -4.093 -4.434 2.098 1.00 0.00 C ATOM 94 CE2 PHE A 5 -5.596 -3.092 0.749 1.00 0.00 C ATOM 95 CZ PHE A 5 -4.938 -4.304 0.989 1.00 0.00 C ATOM 0 HA PHE A 5 -3.930 -1.983 5.547 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -4.981 -0.131 3.349 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -3.324 -0.634 3.619 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -3.253 -3.453 3.821 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -5.913 -1.073 1.431 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -3.586 -5.369 2.284 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -6.249 -2.992 -0.105 1.00 0.00 H new ATOM 0 HZ PHE A 5 -5.082 -5.139 0.319 1.00 0.00 H new ATOM 105 N ARG A 6 -4.096 0.846 5.815 1.00 0.00 N ATOM 106 CA ARG A 6 -4.248 2.075 6.646 1.00 0.00 C ATOM 107 C ARG A 6 -3.173 3.101 6.277 1.00 0.00 C ATOM 108 O ARG A 6 -2.167 3.229 6.947 1.00 0.00 O ATOM 109 CB ARG A 6 -4.065 1.606 8.088 1.00 0.00 C ATOM 110 CG ARG A 6 -4.871 2.509 9.025 1.00 0.00 C ATOM 111 CD ARG A 6 -4.598 2.112 10.478 1.00 0.00 C ATOM 112 NE ARG A 6 -3.558 3.068 10.948 1.00 0.00 N ATOM 113 CZ ARG A 6 -2.471 2.623 11.515 1.00 0.00 C ATOM 114 NH1 ARG A 6 -2.504 1.521 12.213 1.00 0.00 N ATOM 115 NH2 ARG A 6 -1.350 3.279 11.382 1.00 0.00 N ATOM 0 H ARG A 6 -3.324 0.864 5.149 1.00 0.00 H new ATOM 0 HA ARG A 6 -5.214 2.557 6.493 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -4.394 0.572 8.190 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -3.010 1.632 8.359 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -4.599 3.552 8.865 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -5.935 2.420 8.807 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -5.502 2.183 11.083 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -4.248 1.082 10.547 1.00 0.00 H new ATOM 0 HE ARG A 6 -3.696 4.071 10.827 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -3.380 1.008 12.315 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -1.654 1.173 12.657 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -1.324 4.139 10.835 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -0.500 2.931 11.825 1.00 0.00 H new ATOM 129 N VAL A 7 -3.377 3.835 5.217 1.00 0.00 N ATOM 130 CA VAL A 7 -2.365 4.852 4.810 1.00 0.00 C ATOM 131 C VAL A 7 -3.000 6.244 4.776 1.00 0.00 C ATOM 132 O VAL A 7 -3.650 6.618 3.819 1.00 0.00 O ATOM 133 CB VAL A 7 -1.917 4.431 3.412 1.00 0.00 C ATOM 134 CG1 VAL A 7 -0.774 5.335 2.949 1.00 0.00 C ATOM 135 CG2 VAL A 7 -1.435 2.979 3.447 1.00 0.00 C ATOM 0 H VAL A 7 -4.199 3.775 4.616 1.00 0.00 H new ATOM 0 HA VAL A 7 -1.527 4.902 5.506 1.00 0.00 H new ATOM 0 HB VAL A 7 -2.754 4.520 2.720 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -0.454 5.035 1.951 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -1.116 6.370 2.924 1.00 0.00 H new ATOM 0 HG13 VAL A 7 0.064 5.246 3.641 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -1.115 2.678 2.450 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -0.598 2.890 4.139 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -2.249 2.333 3.777 1.00 0.00 H new ATOM 145 N CYS A 8 -2.820 7.014 5.814 1.00 0.00 N ATOM 146 CA CYS A 8 -3.417 8.382 5.839 1.00 0.00 C ATOM 147 C CYS A 8 -2.638 9.318 4.914 1.00 0.00 C ATOM 148 O CYS A 8 -1.458 9.543 5.092 1.00 0.00 O ATOM 149 CB CYS A 8 -3.301 8.848 7.294 1.00 0.00 C ATOM 150 SG CYS A 8 -4.669 8.162 8.263 1.00 0.00 S ATOM 0 H CYS A 8 -2.287 6.757 6.645 1.00 0.00 H new ATOM 0 HA CYS A 8 -4.451 8.382 5.495 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.348 8.527 7.714 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.319 9.937 7.340 1.00 0.00 H new ATOM 207 N PHE A 12 -7.285 11.730 4.151 1.00 0.00 N ATOM 208 CA PHE A 12 -8.124 10.499 4.090 1.00 0.00 C ATOM 209 C PHE A 12 -7.243 9.254 4.223 1.00 0.00 C ATOM 210 O PHE A 12 -6.203 9.149 3.603 1.00 0.00 O ATOM 211 CB PHE A 12 -8.792 10.542 2.715 1.00 0.00 C ATOM 212 CG PHE A 12 -10.247 10.163 2.849 1.00 0.00 C ATOM 213 CD1 PHE A 12 -11.112 10.961 3.608 1.00 0.00 C ATOM 214 CD2 PHE A 12 -10.732 9.013 2.215 1.00 0.00 C ATOM 215 CE1 PHE A 12 -12.460 10.610 3.732 1.00 0.00 C ATOM 216 CE2 PHE A 12 -12.082 8.661 2.339 1.00 0.00 C ATOM 217 CZ PHE A 12 -12.945 9.460 3.097 1.00 0.00 C ATOM 0 HA PHE A 12 -8.857 10.457 4.896 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -8.703 11.541 2.287 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -8.288 9.857 2.033 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -10.738 11.848 4.098 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -10.065 8.397 1.630 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -13.127 11.226 4.317 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -12.456 7.774 1.850 1.00 0.00 H new ATOM 0 HZ PHE A 12 -13.986 9.190 3.192 1.00 0.00 H new ATOM 227 N CYS A 13 -7.650 8.311 5.026 1.00 0.00 N ATOM 228 CA CYS A 13 -6.833 7.074 5.199 1.00 0.00 C ATOM 229 C CYS A 13 -7.450 5.915 4.416 1.00 0.00 C ATOM 230 O CYS A 13 -8.650 5.722 4.409 1.00 0.00 O ATOM 231 CB CYS A 13 -6.863 6.785 6.700 1.00 0.00 C ATOM 232 SG CYS A 13 -5.181 6.469 7.287 1.00 0.00 S ATOM 0 H CYS A 13 -8.512 8.342 5.570 1.00 0.00 H new ATOM 0 HA CYS A 13 -5.816 7.198 4.828 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -7.294 7.631 7.236 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -7.498 5.923 6.903 1.00 0.00 H new ATOM 237 N TYR A 14 -6.635 5.141 3.754 1.00 0.00 N ATOM 238 CA TYR A 14 -7.169 3.991 2.968 1.00 0.00 C ATOM 239 C TYR A 14 -7.734 2.926 3.912 1.00 0.00 C ATOM 240 O TYR A 14 -7.181 2.654 4.959 1.00 0.00 O ATOM 241 CB TYR A 14 -5.966 3.444 2.200 1.00 0.00 C ATOM 242 CG TYR A 14 -6.175 3.654 0.720 1.00 0.00 C ATOM 243 CD1 TYR A 14 -6.036 4.932 0.166 1.00 0.00 C ATOM 244 CD2 TYR A 14 -6.508 2.569 -0.100 1.00 0.00 C ATOM 245 CE1 TYR A 14 -6.229 5.125 -1.207 1.00 0.00 C ATOM 246 CE2 TYR A 14 -6.701 2.762 -1.473 1.00 0.00 C ATOM 247 CZ TYR A 14 -6.562 4.040 -2.026 1.00 0.00 C ATOM 248 OH TYR A 14 -6.753 4.230 -3.380 1.00 0.00 O ATOM 0 H TYR A 14 -5.622 5.254 3.723 1.00 0.00 H new ATOM 0 HA TYR A 14 -7.978 4.286 2.300 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -5.055 3.947 2.524 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -5.837 2.383 2.413 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -5.780 5.769 0.798 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -6.616 1.583 0.327 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -6.121 6.111 -1.634 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -6.957 1.925 -2.105 1.00 0.00 H new ATOM 0 HH TYR A 14 -6.977 3.374 -3.802 1.00 0.00 H new ATOM 258 N ARG A 15 -8.832 2.321 3.550 1.00 0.00 N ATOM 259 CA ARG A 15 -9.430 1.276 4.430 1.00 0.00 C ATOM 260 C ARG A 15 -10.150 0.221 3.586 1.00 0.00 C ATOM 261 O ARG A 15 -11.361 0.217 3.482 1.00 0.00 O ATOM 262 CB ARG A 15 -10.424 2.024 5.317 1.00 0.00 C ATOM 263 CG ARG A 15 -9.760 2.370 6.650 1.00 0.00 C ATOM 264 CD ARG A 15 -9.796 3.885 6.860 1.00 0.00 C ATOM 265 NE ARG A 15 -11.187 4.178 7.305 1.00 0.00 N ATOM 266 CZ ARG A 15 -11.896 5.077 6.678 1.00 0.00 C ATOM 267 NH1 ARG A 15 -11.399 6.263 6.457 1.00 0.00 N ATOM 268 NH2 ARG A 15 -13.103 4.790 6.273 1.00 0.00 N ATOM 0 H ARG A 15 -9.340 2.504 2.685 1.00 0.00 H new ATOM 0 HA ARG A 15 -8.676 0.751 5.017 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -10.759 2.934 4.819 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -11.308 1.410 5.488 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -10.277 1.867 7.467 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -8.729 2.015 6.658 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -9.068 4.197 7.609 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -9.555 4.417 5.940 1.00 0.00 H new ATOM 0 HE ARG A 15 -11.585 3.677 8.099 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -10.456 6.488 6.774 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -11.953 6.965 5.967 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -13.492 3.863 6.446 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -13.657 5.492 5.783 1.00 0.00 H new ATOM 282 N LYS A 16 -9.417 -0.676 2.986 1.00 0.00 N ATOM 283 CA LYS A 16 -10.064 -1.731 2.152 1.00 0.00 C ATOM 284 C LYS A 16 -9.722 -3.118 2.699 1.00 0.00 C ATOM 285 O LYS A 16 -8.616 -3.601 2.552 1.00 0.00 O ATOM 286 CB LYS A 16 -9.480 -1.546 0.752 1.00 0.00 C ATOM 287 CG LYS A 16 -10.100 -2.572 -0.198 1.00 0.00 C ATOM 288 CD LYS A 16 -11.313 -1.954 -0.898 1.00 0.00 C ATOM 289 CE LYS A 16 -11.695 -2.808 -2.109 1.00 0.00 C ATOM 290 NZ LYS A 16 -12.598 -1.944 -2.920 1.00 0.00 N ATOM 0 H LYS A 16 -8.399 -0.725 3.036 1.00 0.00 H new ATOM 0 HA LYS A 16 -11.151 -1.649 2.152 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -9.679 -0.536 0.394 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -8.397 -1.667 0.779 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -9.364 -2.891 -0.936 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -10.401 -3.461 0.356 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -12.152 -1.890 -0.205 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -11.084 -0.937 -1.215 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -10.813 -3.102 -2.679 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -12.197 -3.726 -1.802 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -12.903 -2.461 -3.769 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -13.432 -1.686 -2.354 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -12.091 -1.081 -3.203 1.00 0.00 H new ATOM 304 N CYS A 17 -10.666 -3.763 3.326 1.00 0.00 N ATOM 305 CA CYS A 17 -10.400 -5.121 3.883 1.00 0.00 C ATOM 306 C CYS A 17 -10.316 -6.148 2.751 1.00 0.00 C ATOM 307 O CYS A 17 -11.056 -6.088 1.790 1.00 0.00 O ATOM 308 CB CYS A 17 -11.595 -5.418 4.789 1.00 0.00 C ATOM 309 SG CYS A 17 -11.320 -4.675 6.416 1.00 0.00 S ATOM 0 H CYS A 17 -11.611 -3.409 3.477 1.00 0.00 H new ATOM 0 HA CYS A 17 -9.456 -5.168 4.426 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -12.508 -5.021 4.346 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -11.731 -6.495 4.888 1.00 0.00 H new ATOM 0 HG CYS A 17 -12.338 -4.926 7.185 1.00 0.00 H new