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 -5.019 -1.591 5.024 1.00 0.00 N ATOM 86 CA PHE A 5 -4.141 -0.652 4.270 1.00 0.00 C ATOM 87 C PHE A 5 -3.618 0.444 5.202 1.00 0.00 C ATOM 88 O PHE A 5 -2.469 0.832 5.131 1.00 0.00 O ATOM 89 CB PHE A 5 -5.038 -0.050 3.188 1.00 0.00 C ATOM 90 CG PHE A 5 -5.484 -1.138 2.240 1.00 0.00 C ATOM 91 CD1 PHE A 5 -4.537 -1.831 1.476 1.00 0.00 C ATOM 92 CD2 PHE A 5 -6.842 -1.453 2.125 1.00 0.00 C ATOM 93 CE1 PHE A 5 -4.949 -2.839 0.597 1.00 0.00 C ATOM 94 CE2 PHE A 5 -7.255 -2.461 1.246 1.00 0.00 C ATOM 95 CZ PHE A 5 -6.309 -3.155 0.482 1.00 0.00 C ATOM 0 HA PHE A 5 -3.271 -1.152 3.845 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -5.905 0.428 3.644 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -4.498 0.724 2.642 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -3.489 -1.588 1.565 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -7.572 -0.918 2.715 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -4.219 -3.373 0.007 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -8.304 -2.703 1.157 1.00 0.00 H new ATOM 0 HZ PHE A 5 -6.627 -3.933 -0.196 1.00 0.00 H new ATOM 105 N ARG A 6 -4.458 0.940 6.076 1.00 0.00 N ATOM 106 CA ARG A 6 -4.029 2.014 7.024 1.00 0.00 C ATOM 107 C ARG A 6 -3.056 2.981 6.343 1.00 0.00 C ATOM 108 O ARG A 6 -1.922 3.131 6.755 1.00 0.00 O ATOM 109 CB ARG A 6 -3.343 1.280 8.180 1.00 0.00 C ATOM 110 CG ARG A 6 -2.163 0.463 7.652 1.00 0.00 C ATOM 111 CD ARG A 6 -1.311 -0.020 8.828 1.00 0.00 C ATOM 112 NE ARG A 6 0.046 -0.237 8.257 1.00 0.00 N ATOM 113 CZ ARG A 6 0.278 -1.272 7.497 1.00 0.00 C ATOM 114 NH1 ARG A 6 0.260 -2.472 8.008 1.00 0.00 N ATOM 115 NH2 ARG A 6 0.525 -1.106 6.227 1.00 0.00 N ATOM 0 H ARG A 6 -5.429 0.645 6.174 1.00 0.00 H new ATOM 0 HA ARG A 6 -4.872 2.613 7.367 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -2.996 1.998 8.923 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -4.056 0.624 8.680 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -2.525 -0.389 7.077 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -1.560 1.070 6.977 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -1.289 0.719 9.629 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -1.712 -0.940 9.254 1.00 0.00 H new ATOM 0 HE ARG A 6 0.796 0.424 8.460 1.00 0.00 H new ATOM 0 HH11 ARG A 6 0.065 -2.601 9.001 1.00 0.00 H new ATOM 0 HH12 ARG A 6 0.441 -3.282 7.415 1.00 0.00 H new ATOM 0 HH21 ARG A 6 0.537 -0.167 5.828 1.00 0.00 H new ATOM 0 HH22 ARG A 6 0.706 -1.915 5.633 1.00 0.00 H new ATOM 129 N VAL A 7 -3.492 3.643 5.306 1.00 0.00 N ATOM 130 CA VAL A 7 -2.595 4.603 4.603 1.00 0.00 C ATOM 131 C VAL A 7 -3.203 6.004 4.639 1.00 0.00 C ATOM 132 O VAL A 7 -4.000 6.367 3.796 1.00 0.00 O ATOM 133 CB VAL A 7 -2.508 4.089 3.166 1.00 0.00 C ATOM 134 CG1 VAL A 7 -1.899 5.172 2.274 1.00 0.00 C ATOM 135 CG2 VAL A 7 -1.626 2.839 3.124 1.00 0.00 C ATOM 0 H VAL A 7 -4.431 3.560 4.915 1.00 0.00 H new ATOM 0 HA VAL A 7 -1.611 4.669 5.067 1.00 0.00 H new ATOM 0 HB VAL A 7 -3.507 3.841 2.807 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -1.836 4.806 1.249 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -2.526 6.063 2.304 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -0.900 5.419 2.633 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -1.564 2.472 2.100 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -0.627 3.087 3.482 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -2.059 2.067 3.760 1.00 0.00 H new ATOM 145 N CYS A 8 -2.840 6.792 5.611 1.00 0.00 N ATOM 146 CA CYS A 8 -3.403 8.168 5.704 1.00 0.00 C ATOM 147 C CYS A 8 -2.648 9.115 4.767 1.00 0.00 C ATOM 148 O CYS A 8 -1.434 9.155 4.756 1.00 0.00 O ATOM 149 CB CYS A 8 -3.203 8.590 7.162 1.00 0.00 C ATOM 150 SG CYS A 8 -3.702 7.243 8.268 1.00 0.00 S ATOM 0 H CYS A 8 -2.178 6.543 6.346 1.00 0.00 H new ATOM 0 HA CYS A 8 -4.453 8.199 5.413 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.158 8.846 7.335 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.790 9.483 7.375 1.00 0.00 H new ATOM 207 N PHE A 12 -7.122 11.779 4.015 1.00 0.00 N ATOM 208 CA PHE A 12 -7.856 10.527 3.669 1.00 0.00 C ATOM 209 C PHE A 12 -7.006 9.301 4.015 1.00 0.00 C ATOM 210 O PHE A 12 -5.928 9.112 3.486 1.00 0.00 O ATOM 211 CB PHE A 12 -8.089 10.610 2.160 1.00 0.00 C ATOM 212 CG PHE A 12 -9.368 11.363 1.890 1.00 0.00 C ATOM 213 CD1 PHE A 12 -10.603 10.786 2.214 1.00 0.00 C ATOM 214 CD2 PHE A 12 -9.321 12.640 1.317 1.00 0.00 C ATOM 215 CE1 PHE A 12 -11.789 11.486 1.964 1.00 0.00 C ATOM 216 CE2 PHE A 12 -10.508 13.339 1.067 1.00 0.00 C ATOM 217 CZ PHE A 12 -11.742 12.762 1.391 1.00 0.00 C ATOM 0 HA PHE A 12 -8.791 10.430 4.222 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -7.250 11.112 1.679 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -8.147 9.608 1.734 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -10.640 9.801 2.656 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -8.369 13.086 1.068 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -12.741 11.041 2.213 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -10.472 14.323 0.624 1.00 0.00 H new ATOM 0 HZ PHE A 12 -12.658 13.302 1.199 1.00 0.00 H new ATOM 227 N CYS A 13 -7.483 8.468 4.898 1.00 0.00 N ATOM 228 CA CYS A 13 -6.704 7.255 5.278 1.00 0.00 C ATOM 229 C CYS A 13 -7.576 6.006 5.150 1.00 0.00 C ATOM 230 O CYS A 13 -8.746 6.014 5.474 1.00 0.00 O ATOM 231 CB CYS A 13 -6.299 7.481 6.733 1.00 0.00 C ATOM 232 SG CYS A 13 -5.098 6.221 7.227 1.00 0.00 S ATOM 0 H CYS A 13 -8.379 8.574 5.373 1.00 0.00 H new ATOM 0 HA CYS A 13 -5.837 7.104 4.635 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -5.869 8.475 6.852 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -7.177 7.435 7.377 1.00 0.00 H new ATOM 237 N TYR A 14 -7.010 4.933 4.675 1.00 0.00 N ATOM 238 CA TYR A 14 -7.801 3.678 4.521 1.00 0.00 C ATOM 239 C TYR A 14 -7.567 2.752 5.718 1.00 0.00 C ATOM 240 O TYR A 14 -6.650 1.957 5.730 1.00 0.00 O ATOM 241 CB TYR A 14 -7.279 3.036 3.235 1.00 0.00 C ATOM 242 CG TYR A 14 -8.423 2.844 2.268 1.00 0.00 C ATOM 243 CD1 TYR A 14 -8.969 3.948 1.602 1.00 0.00 C ATOM 244 CD2 TYR A 14 -8.938 1.563 2.039 1.00 0.00 C ATOM 245 CE1 TYR A 14 -10.030 3.770 0.706 1.00 0.00 C ATOM 246 CE2 TYR A 14 -9.998 1.386 1.142 1.00 0.00 C ATOM 247 CZ TYR A 14 -10.544 2.489 0.476 1.00 0.00 C ATOM 248 OH TYR A 14 -11.589 2.314 -0.408 1.00 0.00 O ATOM 0 H TYR A 14 -6.034 4.869 4.386 1.00 0.00 H new ATOM 0 HA TYR A 14 -8.873 3.870 4.475 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -6.512 3.667 2.786 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -6.812 2.077 3.458 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -8.572 4.937 1.779 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -8.518 0.712 2.554 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -10.452 4.621 0.192 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -10.395 0.397 0.964 1.00 0.00 H new ATOM 0 HH TYR A 14 -11.824 1.364 -0.452 1.00 0.00 H new ATOM 258 N ARG A 15 -8.393 2.851 6.723 1.00 0.00 N ATOM 259 CA ARG A 15 -8.219 1.976 7.918 1.00 0.00 C ATOM 260 C ARG A 15 -9.320 0.912 7.957 1.00 0.00 C ATOM 261 O ARG A 15 -10.308 1.053 8.649 1.00 0.00 O ATOM 262 CB ARG A 15 -8.338 2.916 9.118 1.00 0.00 C ATOM 263 CG ARG A 15 -6.950 3.166 9.711 1.00 0.00 C ATOM 264 CD ARG A 15 -6.995 4.403 10.611 1.00 0.00 C ATOM 265 NE ARG A 15 -6.007 4.127 11.692 1.00 0.00 N ATOM 266 CZ ARG A 15 -5.201 5.071 12.094 1.00 0.00 C ATOM 267 NH1 ARG A 15 -4.096 5.309 11.441 1.00 0.00 N ATOM 268 NH2 ARG A 15 -5.500 5.777 13.150 1.00 0.00 N ATOM 0 H ARG A 15 -9.180 3.499 6.769 1.00 0.00 H new ATOM 0 HA ARG A 15 -7.266 1.447 7.909 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -8.789 3.860 8.811 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -8.994 2.480 9.871 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -6.626 2.297 10.284 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -6.222 3.310 8.912 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -6.733 5.304 10.057 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -7.994 4.559 11.019 1.00 0.00 H new ATOM 0 HE ARG A 15 -5.961 3.201 12.117 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -3.862 4.757 10.616 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -3.466 6.047 11.756 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -6.363 5.591 13.660 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -4.870 6.515 13.465 1.00 0.00 H new ATOM 282 N LYS A 16 -9.156 -0.152 7.220 1.00 0.00 N ATOM 283 CA LYS A 16 -10.193 -1.223 7.215 1.00 0.00 C ATOM 284 C LYS A 16 -9.583 -2.553 7.663 1.00 0.00 C ATOM 285 O LYS A 16 -8.630 -3.037 7.084 1.00 0.00 O ATOM 286 CB LYS A 16 -10.664 -1.311 5.762 1.00 0.00 C ATOM 287 CG LYS A 16 -11.664 -0.188 5.480 1.00 0.00 C ATOM 288 CD LYS A 16 -13.067 -0.778 5.329 1.00 0.00 C ATOM 289 CE LYS A 16 -14.036 0.315 4.871 1.00 0.00 C ATOM 290 NZ LYS A 16 -15.161 -0.415 4.224 1.00 0.00 N ATOM 0 H LYS A 16 -8.349 -0.326 6.621 1.00 0.00 H new ATOM 0 HA LYS A 16 -11.014 -1.005 7.898 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -9.812 -1.231 5.087 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -11.128 -2.280 5.577 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -11.649 0.539 6.292 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -11.382 0.344 4.571 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -13.054 -1.593 4.606 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -13.400 -1.199 6.278 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -14.385 0.912 5.714 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -13.556 1.000 4.172 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -15.868 0.268 3.883 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -14.800 -0.969 3.421 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -15.603 -1.055 4.915 1.00 0.00 H new ATOM 304 N CYS A 17 -10.124 -3.147 8.692 1.00 0.00 N ATOM 305 CA CYS A 17 -9.574 -4.445 9.178 1.00 0.00 C ATOM 306 C CYS A 17 -10.687 -5.292 9.799 1.00 0.00 C ATOM 307 O CYS A 17 -11.217 -4.970 10.843 1.00 0.00 O ATOM 308 CB CYS A 17 -8.537 -4.065 10.234 1.00 0.00 C ATOM 309 SG CYS A 17 -6.909 -4.672 9.728 1.00 0.00 S ATOM 0 H CYS A 17 -10.922 -2.790 9.217 1.00 0.00 H new ATOM 0 HA CYS A 17 -9.138 -5.036 8.373 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -8.510 -2.983 10.360 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -8.812 -4.491 11.199 1.00 0.00 H new ATOM 0 HG CYS A 17 -6.026 -4.347 10.625 1.00 0.00 H new