USER MOD reduce.3.24.130724 H: found=0, std=0, add=86, rem=0, adj=3 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+ -128:sc= -0.0507 (180deg=-0.418) USER MOD Single : A 17 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 85 N PHE A 5 -3.308 -1.146 3.320 1.00 0.00 N ATOM 86 CA PHE A 5 -3.926 -1.111 4.674 1.00 0.00 C ATOM 87 C PHE A 5 -4.194 0.337 5.094 1.00 0.00 C ATOM 88 O PHE A 5 -4.188 1.240 4.283 1.00 0.00 O ATOM 89 CB PHE A 5 -2.892 -1.758 5.596 1.00 0.00 C ATOM 90 CG PHE A 5 -3.025 -3.262 5.532 1.00 0.00 C ATOM 91 CD1 PHE A 5 -3.533 -3.873 4.378 1.00 0.00 C ATOM 92 CD2 PHE A 5 -2.640 -4.044 6.626 1.00 0.00 C ATOM 93 CE1 PHE A 5 -3.655 -5.267 4.321 1.00 0.00 C ATOM 94 CE2 PHE A 5 -2.762 -5.437 6.569 1.00 0.00 C ATOM 95 CZ PHE A 5 -3.270 -6.049 5.416 1.00 0.00 C ATOM 0 HA PHE A 5 -4.883 -1.632 4.708 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -1.887 -1.459 5.298 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -3.037 -1.413 6.620 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -3.830 -3.269 3.533 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -2.248 -3.573 7.515 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -4.046 -5.739 3.432 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -2.464 -6.040 7.414 1.00 0.00 H new ATOM 0 HZ PHE A 5 -3.365 -7.124 5.372 1.00 0.00 H new ATOM 105 N ARG A 6 -4.432 0.563 6.357 1.00 0.00 N ATOM 106 CA ARG A 6 -4.702 1.953 6.828 1.00 0.00 C ATOM 107 C ARG A 6 -3.641 2.915 6.286 1.00 0.00 C ATOM 108 O ARG A 6 -2.526 2.959 6.766 1.00 0.00 O ATOM 109 CB ARG A 6 -4.624 1.875 8.353 1.00 0.00 C ATOM 110 CG ARG A 6 -4.669 3.287 8.940 1.00 0.00 C ATOM 111 CD ARG A 6 -5.413 3.261 10.276 1.00 0.00 C ATOM 112 NE ARG A 6 -5.821 4.674 10.516 1.00 0.00 N ATOM 113 CZ ARG A 6 -4.956 5.538 10.977 1.00 0.00 C ATOM 114 NH1 ARG A 6 -3.706 5.194 11.138 1.00 0.00 N ATOM 115 NH2 ARG A 6 -5.341 6.748 11.277 1.00 0.00 N ATOM 0 H ARG A 6 -4.451 -0.153 7.083 1.00 0.00 H new ATOM 0 HA ARG A 6 -5.668 2.323 6.485 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -5.453 1.282 8.740 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -3.705 1.373 8.655 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -3.657 3.665 9.083 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -5.168 3.965 8.247 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -6.280 2.602 10.233 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -4.773 2.893 11.078 1.00 0.00 H new ATOM 0 HE ARG A 6 -6.778 4.967 10.320 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -3.403 4.249 10.904 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -3.033 5.871 11.498 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -6.316 7.019 11.152 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -4.667 7.423 11.637 1.00 0.00 H new ATOM 129 N VAL A 7 -3.982 3.691 5.293 1.00 0.00 N ATOM 130 CA VAL A 7 -2.994 4.656 4.725 1.00 0.00 C ATOM 131 C VAL A 7 -3.531 6.085 4.840 1.00 0.00 C ATOM 132 O VAL A 7 -4.335 6.524 4.044 1.00 0.00 O ATOM 133 CB VAL A 7 -2.828 4.251 3.257 1.00 0.00 C ATOM 134 CG1 VAL A 7 -4.141 4.467 2.502 1.00 0.00 C ATOM 135 CG2 VAL A 7 -1.730 5.105 2.618 1.00 0.00 C ATOM 0 H VAL A 7 -4.901 3.699 4.850 1.00 0.00 H new ATOM 0 HA VAL A 7 -2.042 4.632 5.255 1.00 0.00 H new ATOM 0 HB VAL A 7 -2.555 3.197 3.205 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -4.013 4.176 1.459 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -4.925 3.860 2.954 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -4.422 5.519 2.554 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -1.609 4.820 1.573 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -2.007 6.158 2.677 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -0.791 4.947 3.148 1.00 0.00 H new ATOM 145 N CYS A 8 -3.095 6.811 5.833 1.00 0.00 N ATOM 146 CA CYS A 8 -3.585 8.211 6.007 1.00 0.00 C ATOM 147 C CYS A 8 -2.720 9.188 5.208 1.00 0.00 C ATOM 148 O CYS A 8 -1.551 9.367 5.483 1.00 0.00 O ATOM 149 CB CYS A 8 -3.471 8.489 7.506 1.00 0.00 C ATOM 150 SG CYS A 8 -4.869 7.725 8.367 1.00 0.00 S ATOM 0 H CYS A 8 -2.421 6.497 6.532 1.00 0.00 H new ATOM 0 HA CYS A 8 -4.606 8.334 5.646 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.532 8.092 7.890 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.461 9.564 7.688 1.00 0.00 H new ATOM 207 N PHE A 12 -6.742 11.718 4.170 1.00 0.00 N ATOM 208 CA PHE A 12 -7.397 10.642 3.372 1.00 0.00 C ATOM 209 C PHE A 12 -6.880 9.270 3.806 1.00 0.00 C ATOM 210 O PHE A 12 -5.917 8.757 3.269 1.00 0.00 O ATOM 211 CB PHE A 12 -7.010 10.932 1.921 1.00 0.00 C ATOM 212 CG PHE A 12 -7.783 12.132 1.428 1.00 0.00 C ATOM 213 CD1 PHE A 12 -7.546 13.395 1.985 1.00 0.00 C ATOM 214 CD2 PHE A 12 -8.736 11.983 0.413 1.00 0.00 C ATOM 215 CE1 PHE A 12 -8.262 14.507 1.528 1.00 0.00 C ATOM 216 CE2 PHE A 12 -9.452 13.096 -0.044 1.00 0.00 C ATOM 217 CZ PHE A 12 -9.215 14.358 0.513 1.00 0.00 C ATOM 0 HA PHE A 12 -8.478 10.627 3.508 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -5.939 11.121 1.849 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -7.224 10.065 1.295 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -6.811 13.511 2.767 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -8.919 11.009 -0.017 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -8.079 15.481 1.958 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -10.187 12.981 -0.827 1.00 0.00 H new ATOM 0 HZ PHE A 12 -9.767 15.217 0.160 1.00 0.00 H new ATOM 227 N CYS A 13 -7.514 8.673 4.776 1.00 0.00 N ATOM 228 CA CYS A 13 -7.064 7.333 5.250 1.00 0.00 C ATOM 229 C CYS A 13 -7.815 6.227 4.511 1.00 0.00 C ATOM 230 O CYS A 13 -9.028 6.224 4.437 1.00 0.00 O ATOM 231 CB CYS A 13 -7.392 7.306 6.744 1.00 0.00 C ATOM 232 SG CYS A 13 -6.494 8.636 7.583 1.00 0.00 S ATOM 0 H CYS A 13 -8.325 9.055 5.262 1.00 0.00 H new ATOM 0 HA CYS A 13 -6.002 7.168 5.066 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -8.465 7.426 6.894 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -7.117 6.341 7.170 1.00 0.00 H new ATOM 237 N TYR A 14 -7.099 5.287 3.959 1.00 0.00 N ATOM 238 CA TYR A 14 -7.764 4.178 3.220 1.00 0.00 C ATOM 239 C TYR A 14 -7.203 2.826 3.672 1.00 0.00 C ATOM 240 O TYR A 14 -6.234 2.759 4.401 1.00 0.00 O ATOM 241 CB TYR A 14 -7.433 4.432 1.749 1.00 0.00 C ATOM 242 CG TYR A 14 -8.712 4.611 0.968 1.00 0.00 C ATOM 243 CD1 TYR A 14 -9.745 5.401 1.488 1.00 0.00 C ATOM 244 CD2 TYR A 14 -8.867 3.986 -0.275 1.00 0.00 C ATOM 245 CE1 TYR A 14 -10.931 5.566 0.764 1.00 0.00 C ATOM 246 CE2 TYR A 14 -10.054 4.150 -0.998 1.00 0.00 C ATOM 247 CZ TYR A 14 -11.085 4.940 -0.480 1.00 0.00 C ATOM 248 OH TYR A 14 -12.255 5.102 -1.193 1.00 0.00 O ATOM 0 H TYR A 14 -6.081 5.239 3.988 1.00 0.00 H new ATOM 0 HA TYR A 14 -8.839 4.149 3.398 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -6.809 5.321 1.654 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -6.861 3.597 1.344 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -9.626 5.883 2.447 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -8.070 3.377 -0.676 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -11.728 6.176 1.164 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -10.174 3.666 -1.956 1.00 0.00 H new ATOM 0 HH TYR A 14 -12.197 4.602 -2.034 1.00 0.00 H new ATOM 258 N ARG A 15 -7.806 1.750 3.244 1.00 0.00 N ATOM 259 CA ARG A 15 -7.307 0.405 3.649 1.00 0.00 C ATOM 260 C ARG A 15 -7.285 -0.536 2.441 1.00 0.00 C ATOM 261 O ARG A 15 -8.262 -1.191 2.135 1.00 0.00 O ATOM 262 CB ARG A 15 -8.304 -0.092 4.697 1.00 0.00 C ATOM 263 CG ARG A 15 -7.741 0.156 6.097 1.00 0.00 C ATOM 264 CD ARG A 15 -8.545 1.264 6.783 1.00 0.00 C ATOM 265 NE ARG A 15 -9.373 0.564 7.805 1.00 0.00 N ATOM 266 CZ ARG A 15 -10.415 1.157 8.318 1.00 0.00 C ATOM 267 NH1 ARG A 15 -11.213 1.852 7.554 1.00 0.00 N ATOM 268 NH2 ARG A 15 -10.661 1.056 9.596 1.00 0.00 N ATOM 0 H ARG A 15 -8.622 1.744 2.632 1.00 0.00 H new ATOM 0 HA ARG A 15 -6.291 0.444 4.041 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -9.257 0.424 4.581 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -8.497 -1.155 4.555 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -7.788 -0.760 6.686 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -6.691 0.441 6.033 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -7.887 2.000 7.245 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -9.170 1.799 6.068 1.00 0.00 H new ATOM 0 HE ARG A 15 -9.125 -0.379 8.103 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -11.022 1.931 6.555 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -12.028 2.316 7.956 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -10.038 0.513 10.194 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -11.476 1.520 9.997 1.00 0.00 H new ATOM 282 N LYS A 16 -6.180 -0.606 1.752 1.00 0.00 N ATOM 283 CA LYS A 16 -6.097 -1.504 0.563 1.00 0.00 C ATOM 284 C LYS A 16 -4.641 -1.664 0.122 1.00 0.00 C ATOM 285 O LYS A 16 -3.923 -0.698 -0.050 1.00 0.00 O ATOM 286 CB LYS A 16 -6.914 -0.801 -0.522 1.00 0.00 C ATOM 287 CG LYS A 16 -6.715 -1.522 -1.856 1.00 0.00 C ATOM 288 CD LYS A 16 -7.900 -1.227 -2.778 1.00 0.00 C ATOM 289 CE LYS A 16 -8.144 -2.425 -3.698 1.00 0.00 C ATOM 290 NZ LYS A 16 -8.809 -3.441 -2.836 1.00 0.00 N ATOM 0 H LYS A 16 -5.330 -0.081 1.960 1.00 0.00 H new ATOM 0 HA LYS A 16 -6.475 -2.504 0.773 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -7.970 -0.797 -0.252 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -6.604 0.240 -0.609 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -5.787 -1.194 -2.324 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -6.627 -2.596 -1.691 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -8.792 -1.022 -2.186 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -7.699 -0.335 -3.371 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -8.774 -2.151 -4.544 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -7.208 -2.806 -4.107 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -8.301 -4.346 -2.911 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -8.798 -3.119 -1.847 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -9.793 -3.569 -3.147 1.00 0.00 H new ATOM 304 N CYS A 17 -4.199 -2.877 -0.063 1.00 0.00 N ATOM 305 CA CYS A 17 -2.788 -3.100 -0.494 1.00 0.00 C ATOM 306 C CYS A 17 -2.739 -4.094 -1.657 1.00 0.00 C ATOM 307 O CYS A 17 -3.566 -4.978 -1.767 1.00 0.00 O ATOM 308 CB CYS A 17 -2.085 -3.678 0.735 1.00 0.00 C ATOM 309 SG CYS A 17 -0.305 -3.771 0.422 1.00 0.00 S ATOM 0 H CYS A 17 -4.753 -3.724 0.065 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.314 -2.182 -0.842 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -2.280 -3.053 1.606 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -2.478 -4.670 0.960 1.00 0.00 H new ATOM 0 HG CYS A 17 0.294 -4.260 1.467 1.00 0.00 H new