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 -4.844 -3.192 5.480 1.00 0.00 N ATOM 86 CA PHE A 5 -3.842 -2.163 5.078 1.00 0.00 C ATOM 87 C PHE A 5 -4.239 -0.791 5.630 1.00 0.00 C ATOM 88 O PHE A 5 -5.373 -0.565 6.003 1.00 0.00 O ATOM 89 CB PHE A 5 -3.874 -2.156 3.550 1.00 0.00 C ATOM 90 CG PHE A 5 -3.720 -3.567 3.036 1.00 0.00 C ATOM 91 CD1 PHE A 5 -4.849 -4.376 2.861 1.00 0.00 C ATOM 92 CD2 PHE A 5 -2.447 -4.067 2.735 1.00 0.00 C ATOM 93 CE1 PHE A 5 -4.706 -5.685 2.385 1.00 0.00 C ATOM 94 CE2 PHE A 5 -2.304 -5.376 2.260 1.00 0.00 C ATOM 95 CZ PHE A 5 -3.433 -6.184 2.084 1.00 0.00 C ATOM 0 HA PHE A 5 -2.847 -2.383 5.464 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -4.813 -1.730 3.197 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -3.073 -1.527 3.162 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -5.831 -3.990 3.093 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -1.576 -3.443 2.869 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -5.577 -6.309 2.250 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -1.322 -5.762 2.029 1.00 0.00 H new ATOM 0 HZ PHE A 5 -3.322 -7.193 1.716 1.00 0.00 H new ATOM 105 N ARG A 6 -3.312 0.127 5.684 1.00 0.00 N ATOM 106 CA ARG A 6 -3.635 1.483 6.209 1.00 0.00 C ATOM 107 C ARG A 6 -2.711 2.528 5.576 1.00 0.00 C ATOM 108 O ARG A 6 -1.516 2.335 5.478 1.00 0.00 O ATOM 109 CB ARG A 6 -3.392 1.394 7.716 1.00 0.00 C ATOM 110 CG ARG A 6 -4.505 2.135 8.459 1.00 0.00 C ATOM 111 CD ARG A 6 -4.315 1.963 9.968 1.00 0.00 C ATOM 112 NE ARG A 6 -3.405 3.071 10.369 1.00 0.00 N ATOM 113 CZ ARG A 6 -3.692 3.811 11.405 1.00 0.00 C ATOM 114 NH1 ARG A 6 -3.326 3.434 12.599 1.00 0.00 N ATOM 115 NH2 ARG A 6 -4.347 4.929 11.245 1.00 0.00 N ATOM 0 H ARG A 6 -2.345 -0.004 5.387 1.00 0.00 H new ATOM 0 HA ARG A 6 -4.658 1.782 5.979 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -3.364 0.350 8.029 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -2.423 1.828 7.965 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -4.489 3.193 8.198 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -5.478 1.747 8.158 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -5.267 2.023 10.495 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -3.881 0.991 10.203 1.00 0.00 H new ATOM 0 HE ARG A 6 -2.556 3.252 9.833 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -2.815 2.560 12.724 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -3.551 4.013 13.408 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -4.634 5.223 10.311 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -4.572 5.508 12.054 1.00 0.00 H new ATOM 129 N VAL A 7 -3.255 3.633 5.145 1.00 0.00 N ATOM 130 CA VAL A 7 -2.406 4.686 4.518 1.00 0.00 C ATOM 131 C VAL A 7 -3.083 6.055 4.640 1.00 0.00 C ATOM 132 O VAL A 7 -4.016 6.362 3.925 1.00 0.00 O ATOM 133 CB VAL A 7 -2.287 4.277 3.050 1.00 0.00 C ATOM 134 CG1 VAL A 7 -1.533 5.360 2.276 1.00 0.00 C ATOM 135 CG2 VAL A 7 -1.523 2.955 2.951 1.00 0.00 C ATOM 0 H VAL A 7 -4.250 3.852 5.200 1.00 0.00 H new ATOM 0 HA VAL A 7 -1.431 4.770 4.999 1.00 0.00 H new ATOM 0 HB VAL A 7 -3.283 4.156 2.625 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -1.449 5.067 1.229 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -2.076 6.302 2.347 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -0.536 5.483 2.700 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -1.437 2.662 1.905 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -0.527 3.078 3.376 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -2.060 2.182 3.501 1.00 0.00 H new ATOM 145 N CYS A 8 -2.620 6.877 5.542 1.00 0.00 N ATOM 146 CA CYS A 8 -3.239 8.224 5.708 1.00 0.00 C ATOM 147 C CYS A 8 -2.512 9.252 4.837 1.00 0.00 C ATOM 148 O CYS A 8 -1.326 9.471 4.977 1.00 0.00 O ATOM 149 CB CYS A 8 -3.065 8.560 7.190 1.00 0.00 C ATOM 150 SG CYS A 8 -4.262 7.616 8.167 1.00 0.00 S ATOM 0 H CYS A 8 -1.842 6.675 6.170 1.00 0.00 H new ATOM 0 HA CYS A 8 -4.286 8.236 5.407 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.050 8.324 7.511 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.210 9.628 7.351 1.00 0.00 H new ATOM 207 N PHE A 12 -7.311 11.707 3.989 1.00 0.00 N ATOM 208 CA PHE A 12 -8.167 10.487 3.934 1.00 0.00 C ATOM 209 C PHE A 12 -7.318 9.236 4.180 1.00 0.00 C ATOM 210 O PHE A 12 -6.309 9.021 3.537 1.00 0.00 O ATOM 211 CB PHE A 12 -8.745 10.472 2.519 1.00 0.00 C ATOM 212 CG PHE A 12 -10.015 11.289 2.486 1.00 0.00 C ATOM 213 CD1 PHE A 12 -11.181 10.796 3.085 1.00 0.00 C ATOM 214 CD2 PHE A 12 -10.027 12.539 1.855 1.00 0.00 C ATOM 215 CE1 PHE A 12 -12.358 11.553 3.052 1.00 0.00 C ATOM 216 CE2 PHE A 12 -11.204 13.296 1.824 1.00 0.00 C ATOM 217 CZ PHE A 12 -12.370 12.803 2.422 1.00 0.00 C ATOM 0 HA PHE A 12 -8.949 10.496 4.693 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -8.020 10.878 1.814 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -8.951 9.447 2.209 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -11.172 9.832 3.572 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -9.128 12.919 1.392 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -13.257 11.172 3.513 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -11.213 14.261 1.339 1.00 0.00 H new ATOM 0 HZ PHE A 12 -13.278 13.387 2.397 1.00 0.00 H new ATOM 227 N CYS A 13 -7.717 8.408 5.106 1.00 0.00 N ATOM 228 CA CYS A 13 -6.934 7.172 5.393 1.00 0.00 C ATOM 229 C CYS A 13 -7.590 5.963 4.731 1.00 0.00 C ATOM 230 O CYS A 13 -8.796 5.878 4.613 1.00 0.00 O ATOM 231 CB CYS A 13 -6.954 7.031 6.915 1.00 0.00 C ATOM 232 SG CYS A 13 -6.050 8.411 7.661 1.00 0.00 S ATOM 0 H CYS A 13 -8.553 8.534 5.677 1.00 0.00 H new ATOM 0 HA CYS A 13 -5.917 7.230 5.005 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -7.982 7.018 7.276 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -6.501 6.084 7.209 1.00 0.00 H new ATOM 237 N TYR A 14 -6.796 5.028 4.292 1.00 0.00 N ATOM 238 CA TYR A 14 -7.359 3.820 3.628 1.00 0.00 C ATOM 239 C TYR A 14 -7.422 2.647 4.609 1.00 0.00 C ATOM 240 O TYR A 14 -6.752 2.634 5.623 1.00 0.00 O ATOM 241 CB TYR A 14 -6.388 3.513 2.490 1.00 0.00 C ATOM 242 CG TYR A 14 -7.159 3.349 1.205 1.00 0.00 C ATOM 243 CD1 TYR A 14 -7.933 4.405 0.712 1.00 0.00 C ATOM 244 CD2 TYR A 14 -7.101 2.137 0.507 1.00 0.00 C ATOM 245 CE1 TYR A 14 -8.649 4.251 -0.480 1.00 0.00 C ATOM 246 CE2 TYR A 14 -7.816 1.982 -0.686 1.00 0.00 C ATOM 247 CZ TYR A 14 -8.591 3.038 -1.179 1.00 0.00 C ATOM 248 OH TYR A 14 -9.297 2.885 -2.355 1.00 0.00 O ATOM 0 H TYR A 14 -5.779 5.048 4.364 1.00 0.00 H new ATOM 0 HA TYR A 14 -8.376 3.983 3.271 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -5.661 4.319 2.390 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -5.828 2.604 2.710 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -7.978 5.339 1.252 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -6.505 1.322 0.889 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -9.246 5.066 -0.861 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -7.770 1.048 -1.226 1.00 0.00 H new ATOM 0 HH TYR A 14 -9.147 1.985 -2.712 1.00 0.00 H new ATOM 258 N ARG A 15 -8.222 1.661 4.309 1.00 0.00 N ATOM 259 CA ARG A 15 -8.335 0.482 5.213 1.00 0.00 C ATOM 260 C ARG A 15 -9.307 -0.543 4.615 1.00 0.00 C ATOM 261 O ARG A 15 -10.272 -0.193 3.965 1.00 0.00 O ATOM 262 CB ARG A 15 -8.852 1.050 6.543 1.00 0.00 C ATOM 263 CG ARG A 15 -10.387 1.086 6.565 1.00 0.00 C ATOM 264 CD ARG A 15 -10.856 2.367 7.257 1.00 0.00 C ATOM 265 NE ARG A 15 -10.850 2.044 8.711 1.00 0.00 N ATOM 266 CZ ARG A 15 -11.835 2.438 9.472 1.00 0.00 C ATOM 267 NH1 ARG A 15 -12.071 3.712 9.626 1.00 0.00 N ATOM 268 NH2 ARG A 15 -12.583 1.557 10.078 1.00 0.00 N ATOM 0 H ARG A 15 -8.805 1.621 3.473 1.00 0.00 H new ATOM 0 HA ARG A 15 -7.388 -0.040 5.351 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -8.487 0.440 7.370 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -8.459 2.056 6.691 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -10.777 1.045 5.548 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -10.775 0.213 7.090 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -10.191 3.202 7.035 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -11.852 2.655 6.921 1.00 0.00 H new ATOM 0 HE ARG A 15 -10.076 1.515 9.112 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -11.486 4.400 9.152 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -12.841 4.020 10.220 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -12.398 0.561 9.957 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -13.353 1.864 10.673 1.00 0.00 H new ATOM 282 N LYS A 16 -9.055 -1.805 4.823 1.00 0.00 N ATOM 283 CA LYS A 16 -9.964 -2.845 4.260 1.00 0.00 C ATOM 284 C LYS A 16 -9.516 -4.239 4.708 1.00 0.00 C ATOM 285 O LYS A 16 -8.402 -4.654 4.462 1.00 0.00 O ATOM 286 CB LYS A 16 -9.835 -2.698 2.743 1.00 0.00 C ATOM 287 CG LYS A 16 -10.397 -3.945 2.057 1.00 0.00 C ATOM 288 CD LYS A 16 -10.264 -3.797 0.540 1.00 0.00 C ATOM 289 CE LYS A 16 -9.181 -4.750 0.027 1.00 0.00 C ATOM 290 NZ LYS A 16 -8.528 -4.021 -1.094 1.00 0.00 N ATOM 0 H LYS A 16 -8.262 -2.162 5.356 1.00 0.00 H new ATOM 0 HA LYS A 16 -10.994 -2.723 4.596 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -10.373 -1.812 2.406 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -8.789 -2.560 2.468 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -9.861 -4.832 2.395 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -11.443 -4.082 2.329 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -11.216 -4.018 0.058 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -10.009 -2.768 0.285 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -8.464 -4.992 0.812 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -9.612 -5.692 -0.312 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -7.773 -4.611 -1.498 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -9.233 -3.810 -1.829 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -8.121 -3.132 -0.740 1.00 0.00 H new ATOM 304 N CYS A 17 -10.381 -4.965 5.362 1.00 0.00 N ATOM 305 CA CYS A 17 -10.009 -6.333 5.826 1.00 0.00 C ATOM 306 C CYS A 17 -10.712 -7.390 4.970 1.00 0.00 C ATOM 307 O CYS A 17 -11.903 -7.602 5.085 1.00 0.00 O ATOM 308 CB CYS A 17 -10.492 -6.406 7.274 1.00 0.00 C ATOM 309 SG CYS A 17 -9.108 -6.070 8.391 1.00 0.00 S ATOM 0 H CYS A 17 -11.329 -4.671 5.595 1.00 0.00 H new ATOM 0 HA CYS A 17 -8.938 -6.520 5.745 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -11.290 -5.682 7.439 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -10.908 -7.392 7.480 1.00 0.00 H new ATOM 0 HG CYS A 17 -9.520 -6.130 9.623 1.00 0.00 H new