USER MOD reduce.3.24.130724 H: found=0, std=0, add=80, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 81 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 9 CYS SG : rot 180:sc= 0 USER MOD Single : A 15 CYS SG : rot -22:sc= 0.0637 USER MOD Single : A 16 SER OG : rot 51:sc= 1.22 USER MOD ----------------------------------------------------------------- ATOM 120 N VAL A 8 1.446 2.223 -1.443 1.00 0.00 N ATOM 121 CA VAL A 8 2.366 3.271 -1.843 1.00 0.00 C ATOM 122 C VAL A 8 3.455 3.441 -0.793 1.00 0.00 C ATOM 123 O VAL A 8 4.648 3.394 -1.099 1.00 0.00 O ATOM 124 CB VAL A 8 1.640 4.614 -2.047 1.00 0.00 C ATOM 125 CG1 VAL A 8 2.589 5.653 -2.624 1.00 0.00 C ATOM 126 CG2 VAL A 8 0.426 4.432 -2.946 1.00 0.00 C ATOM 0 HA VAL A 8 2.811 2.973 -2.793 1.00 0.00 H new ATOM 0 HB VAL A 8 1.295 4.971 -1.077 1.00 0.00 H new ATOM 0 HG11 VAL A 8 2.058 6.595 -2.761 1.00 0.00 H new ATOM 0 HG12 VAL A 8 3.424 5.803 -1.939 1.00 0.00 H new ATOM 0 HG13 VAL A 8 2.967 5.306 -3.586 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -0.075 5.391 -3.079 1.00 0.00 H new ATOM 0 HG22 VAL A 8 0.745 4.051 -3.916 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -0.263 3.723 -2.487 1.00 0.00 H new ATOM 136 N CYS A 9 3.032 3.623 0.453 1.00 0.00 N ATOM 137 CA CYS A 9 3.967 3.781 1.557 1.00 0.00 C ATOM 138 C CYS A 9 4.817 2.529 1.719 1.00 0.00 C ATOM 139 O CYS A 9 5.879 2.575 2.330 1.00 0.00 O ATOM 140 CB CYS A 9 3.215 4.082 2.855 1.00 0.00 C ATOM 141 SG CYS A 9 4.061 5.252 3.944 1.00 0.00 S ATOM 0 H CYS A 9 2.049 3.665 0.722 1.00 0.00 H new ATOM 0 HA CYS A 9 4.625 4.621 1.333 1.00 0.00 H new ATOM 0 HB2 CYS A 9 2.230 4.479 2.608 1.00 0.00 H new ATOM 0 HB3 CYS A 9 3.056 3.149 3.395 1.00 0.00 H new ATOM 0 HG CYS A 9 3.347 5.444 5.013 1.00 0.00 H new ATOM 147 N ARG A 10 4.357 1.415 1.153 1.00 0.00 N ATOM 148 CA ARG A 10 5.105 0.167 1.222 1.00 0.00 C ATOM 149 C ARG A 10 6.337 0.277 0.354 1.00 0.00 C ATOM 150 O ARG A 10 7.444 0.039 0.816 1.00 0.00 O ATOM 151 CB ARG A 10 4.236 -1.015 0.784 1.00 0.00 C ATOM 152 CG ARG A 10 4.154 -2.126 1.819 1.00 0.00 C ATOM 153 CD ARG A 10 2.717 -2.565 2.058 1.00 0.00 C ATOM 154 NE ARG A 10 2.372 -3.754 1.284 1.00 0.00 N ATOM 155 CZ ARG A 10 1.274 -4.480 1.486 1.00 0.00 C ATOM 156 NH1 ARG A 10 0.411 -4.141 2.436 1.00 0.00 N ATOM 157 NH2 ARG A 10 1.039 -5.547 0.736 1.00 0.00 N ATOM 0 H ARG A 10 3.475 1.353 0.645 1.00 0.00 H new ATOM 0 HA ARG A 10 5.407 -0.012 2.254 1.00 0.00 H new ATOM 0 HB2 ARG A 10 3.230 -0.655 0.569 1.00 0.00 H new ATOM 0 HB3 ARG A 10 4.634 -1.424 -0.145 1.00 0.00 H new ATOM 0 HG2 ARG A 10 4.745 -2.979 1.485 1.00 0.00 H new ATOM 0 HG3 ARG A 10 4.591 -1.783 2.757 1.00 0.00 H new ATOM 0 HD2 ARG A 10 2.572 -2.768 3.119 1.00 0.00 H new ATOM 0 HD3 ARG A 10 2.041 -1.752 1.794 1.00 0.00 H new ATOM 0 HE ARG A 10 3.010 -4.046 0.544 1.00 0.00 H new ATOM 0 HH11 ARG A 10 0.587 -3.321 3.016 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -0.428 -4.701 2.586 1.00 0.00 H new ATOM 0 HH21 ARG A 10 1.699 -5.812 0.005 1.00 0.00 H new ATOM 0 HH22 ARG A 10 0.198 -6.104 0.890 1.00 0.00 H new ATOM 171 N LEU A 11 6.154 0.682 -0.895 1.00 0.00 N ATOM 172 CA LEU A 11 7.291 0.859 -1.778 1.00 0.00 C ATOM 173 C LEU A 11 8.308 1.767 -1.090 1.00 0.00 C ATOM 174 O LEU A 11 9.514 1.616 -1.259 1.00 0.00 O ATOM 175 CB LEU A 11 6.850 1.451 -3.124 1.00 0.00 C ATOM 176 CG LEU A 11 6.699 2.976 -3.161 1.00 0.00 C ATOM 177 CD1 LEU A 11 7.923 3.619 -3.794 1.00 0.00 C ATOM 178 CD2 LEU A 11 5.438 3.370 -3.916 1.00 0.00 C ATOM 0 H LEU A 11 5.246 0.890 -1.311 1.00 0.00 H new ATOM 0 HA LEU A 11 7.748 -0.109 -1.984 1.00 0.00 H new ATOM 0 HB2 LEU A 11 7.574 1.157 -3.884 1.00 0.00 H new ATOM 0 HB3 LEU A 11 5.896 1.003 -3.402 1.00 0.00 H new ATOM 0 HG LEU A 11 6.613 3.337 -2.136 1.00 0.00 H new ATOM 0 HD11 LEU A 11 7.797 4.702 -3.811 1.00 0.00 H new ATOM 0 HD12 LEU A 11 8.809 3.366 -3.212 1.00 0.00 H new ATOM 0 HD13 LEU A 11 8.041 3.251 -4.813 1.00 0.00 H new ATOM 0 HD21 LEU A 11 5.348 4.456 -3.932 1.00 0.00 H new ATOM 0 HD22 LEU A 11 5.494 2.996 -4.938 1.00 0.00 H new ATOM 0 HD23 LEU A 11 4.568 2.941 -3.420 1.00 0.00 H new ATOM 190 N VAL A 12 7.792 2.703 -0.291 1.00 0.00 N ATOM 191 CA VAL A 12 8.630 3.640 0.445 1.00 0.00 C ATOM 192 C VAL A 12 9.232 3.005 1.699 1.00 0.00 C ATOM 193 O VAL A 12 10.420 3.167 1.977 1.00 0.00 O ATOM 194 CB VAL A 12 7.836 4.894 0.855 1.00 0.00 C ATOM 195 CG1 VAL A 12 8.763 5.948 1.442 1.00 0.00 C ATOM 196 CG2 VAL A 12 7.069 5.452 -0.335 1.00 0.00 C ATOM 0 H VAL A 12 6.791 2.829 -0.139 1.00 0.00 H new ATOM 0 HA VAL A 12 9.439 3.923 -0.229 1.00 0.00 H new ATOM 0 HB VAL A 12 7.116 4.610 1.623 1.00 0.00 H new ATOM 0 HG11 VAL A 12 8.182 6.826 1.725 1.00 0.00 H new ATOM 0 HG12 VAL A 12 9.262 5.544 2.322 1.00 0.00 H new ATOM 0 HG13 VAL A 12 9.509 6.231 0.699 1.00 0.00 H new ATOM 0 HG21 VAL A 12 6.514 6.338 -0.027 1.00 0.00 H new ATOM 0 HG22 VAL A 12 7.769 5.720 -1.126 1.00 0.00 H new ATOM 0 HG23 VAL A 12 6.374 4.699 -0.705 1.00 0.00 H new ATOM 206 N LEU A 13 8.405 2.289 2.452 1.00 0.00 N ATOM 207 CA LEU A 13 8.850 1.635 3.679 1.00 0.00 C ATOM 208 C LEU A 13 9.712 0.422 3.358 1.00 0.00 C ATOM 209 O LEU A 13 10.846 0.311 3.825 1.00 0.00 O ATOM 210 CB LEU A 13 7.645 1.211 4.524 1.00 0.00 C ATOM 211 CG LEU A 13 7.800 1.427 6.030 1.00 0.00 C ATOM 212 CD1 LEU A 13 9.089 0.789 6.531 1.00 0.00 C ATOM 213 CD2 LEU A 13 7.775 2.911 6.361 1.00 0.00 C ATOM 0 H LEU A 13 7.419 2.146 2.234 1.00 0.00 H new ATOM 0 HA LEU A 13 9.448 2.347 4.248 1.00 0.00 H new ATOM 0 HB2 LEU A 13 6.769 1.762 4.182 1.00 0.00 H new ATOM 0 HB3 LEU A 13 7.448 0.154 4.343 1.00 0.00 H new ATOM 0 HG LEU A 13 6.961 0.948 6.535 1.00 0.00 H new ATOM 0 HD11 LEU A 13 9.183 0.953 7.605 1.00 0.00 H new ATOM 0 HD12 LEU A 13 9.068 -0.282 6.328 1.00 0.00 H new ATOM 0 HD13 LEU A 13 9.940 1.239 6.020 1.00 0.00 H new ATOM 0 HD21 LEU A 13 7.887 3.046 7.437 1.00 0.00 H new ATOM 0 HD22 LEU A 13 8.594 3.413 5.846 1.00 0.00 H new ATOM 0 HD23 LEU A 13 6.826 3.340 6.038 1.00 0.00 H new ATOM 225 N ARG A 14 9.172 -0.479 2.546 1.00 0.00 N ATOM 226 CA ARG A 14 9.897 -1.678 2.149 1.00 0.00 C ATOM 227 C ARG A 14 11.219 -1.293 1.502 1.00 0.00 C ATOM 228 O ARG A 14 12.230 -1.975 1.673 1.00 0.00 O ATOM 229 CB ARG A 14 9.060 -2.527 1.184 1.00 0.00 C ATOM 230 CG ARG A 14 8.964 -1.955 -0.223 1.00 0.00 C ATOM 231 CD ARG A 14 10.011 -2.558 -1.146 1.00 0.00 C ATOM 232 NE ARG A 14 10.560 -1.562 -2.064 1.00 0.00 N ATOM 233 CZ ARG A 14 11.554 -1.807 -2.917 1.00 0.00 C ATOM 234 NH1 ARG A 14 12.101 -3.015 -2.981 1.00 0.00 N ATOM 235 NH2 ARG A 14 11.997 -0.842 -3.710 1.00 0.00 N ATOM 0 H ARG A 14 8.235 -0.401 2.150 1.00 0.00 H new ATOM 0 HA ARG A 14 10.096 -2.274 3.040 1.00 0.00 H new ATOM 0 HB2 ARG A 14 9.491 -3.527 1.130 1.00 0.00 H new ATOM 0 HB3 ARG A 14 8.054 -2.635 1.590 1.00 0.00 H new ATOM 0 HG2 ARG A 14 7.970 -2.146 -0.627 1.00 0.00 H new ATOM 0 HG3 ARG A 14 9.091 -0.873 -0.186 1.00 0.00 H new ATOM 0 HD2 ARG A 14 10.817 -2.988 -0.551 1.00 0.00 H new ATOM 0 HD3 ARG A 14 9.567 -3.373 -1.717 1.00 0.00 H new ATOM 0 HE ARG A 14 10.159 -0.624 -2.051 1.00 0.00 H new ATOM 0 HH11 ARG A 14 11.761 -3.762 -2.375 1.00 0.00 H new ATOM 0 HH12 ARG A 14 12.862 -3.196 -3.636 1.00 0.00 H new ATOM 0 HH21 ARG A 14 11.577 0.087 -3.667 1.00 0.00 H new ATOM 0 HH22 ARG A 14 12.758 -1.028 -4.363 1.00 0.00 H new ATOM 249 N CYS A 15 11.208 -0.182 0.771 1.00 0.00 N ATOM 250 CA CYS A 15 12.425 0.296 0.116 1.00 0.00 C ATOM 251 C CYS A 15 13.333 1.000 1.120 1.00 0.00 C ATOM 252 O CYS A 15 14.555 1.001 0.973 1.00 0.00 O ATOM 253 CB CYS A 15 12.095 1.249 -1.033 1.00 0.00 C ATOM 254 SG CYS A 15 13.544 1.874 -1.916 1.00 0.00 S ATOM 0 H CYS A 15 10.383 0.398 0.617 1.00 0.00 H new ATOM 0 HA CYS A 15 12.944 -0.572 -0.290 1.00 0.00 H new ATOM 0 HB2 CYS A 15 11.445 0.735 -1.741 1.00 0.00 H new ATOM 0 HB3 CYS A 15 11.531 2.094 -0.639 1.00 0.00 H new ATOM 0 HG CYS A 15 14.591 1.781 -1.152 1.00 0.00 H new ATOM 260 N SER A 16 12.724 1.598 2.139 1.00 0.00 N ATOM 261 CA SER A 16 13.475 2.308 3.168 1.00 0.00 C ATOM 262 C SER A 16 14.428 1.367 3.895 1.00 0.00 C ATOM 263 O SER A 16 14.264 0.136 3.757 1.00 0.00 O ATOM 264 CB SER A 16 12.518 2.959 4.168 1.00 0.00 C ATOM 265 OG SER A 16 11.976 4.161 3.649 1.00 0.00 O ATOM 266 OXT SER A 16 15.332 1.868 4.597 1.00 0.00 O ATOM 0 H SER A 16 11.713 1.605 2.274 1.00 0.00 H new ATOM 0 HA SER A 16 14.065 3.085 2.681 1.00 0.00 H new ATOM 0 HB2 SER A 16 11.711 2.266 4.407 1.00 0.00 H new ATOM 0 HB3 SER A 16 13.046 3.167 5.099 1.00 0.00 H new ATOM 0 HG SER A 16 11.610 3.996 2.755 1.00 0.00 H new