USER MOD reduce.3.24.130724 H: found=0, std=0, add=99, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 99 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 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 HIS : no HD1:sc= -0.0367 X(o=-0.037,f=-0.3) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 166 N ILE A 10 -0.244 -3.663 -0.076 1.00 0.00 N ATOM 167 CA ILE A 10 0.601 -2.494 0.310 1.00 0.00 C ATOM 168 C ILE A 10 1.907 -2.968 0.949 1.00 0.00 C ATOM 169 O ILE A 10 2.827 -2.203 1.150 1.00 0.00 O ATOM 170 CB ILE A 10 -0.238 -1.714 1.319 1.00 0.00 C ATOM 171 CG1 ILE A 10 -1.572 -1.326 0.678 1.00 0.00 C ATOM 172 CG2 ILE A 10 0.511 -0.447 1.736 1.00 0.00 C ATOM 173 CD1 ILE A 10 -2.584 -0.983 1.772 1.00 0.00 C ATOM 0 HA ILE A 10 0.875 -1.884 -0.550 1.00 0.00 H new ATOM 0 HB ILE A 10 -0.420 -2.334 2.196 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -1.434 -0.472 0.015 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -1.946 -2.147 0.066 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -0.088 0.110 2.456 1.00 0.00 H new ATOM 0 HG22 ILE A 10 1.463 -0.720 2.190 1.00 0.00 H new ATOM 0 HG23 ILE A 10 0.693 0.174 0.859 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -3.534 -0.707 1.315 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -2.730 -1.849 2.417 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -2.210 -0.148 2.365 1.00 0.00 H new ATOM 185 N GLY A 11 1.993 -4.225 1.265 1.00 0.00 N ATOM 186 CA GLY A 11 3.238 -4.756 1.888 1.00 0.00 C ATOM 187 C GLY A 11 4.455 -4.222 1.141 1.00 0.00 C ATOM 188 O GLY A 11 5.141 -3.328 1.594 1.00 0.00 O ATOM 0 H GLY A 11 1.254 -4.913 1.120 1.00 0.00 H new ATOM 0 HA2 GLY A 11 3.285 -4.462 2.937 1.00 0.00 H new ATOM 0 HA3 GLY A 11 3.233 -5.846 1.862 1.00 0.00 H new ATOM 192 N LYS A 12 4.722 -4.778 0.003 1.00 0.00 N ATOM 193 CA LYS A 12 5.897 -4.334 -0.803 1.00 0.00 C ATOM 194 C LYS A 12 5.947 -2.807 -0.900 1.00 0.00 C ATOM 195 O LYS A 12 7.002 -2.224 -1.059 1.00 0.00 O ATOM 196 CB LYS A 12 5.676 -4.947 -2.185 1.00 0.00 C ATOM 197 CG LYS A 12 6.197 -6.385 -2.195 1.00 0.00 C ATOM 198 CD LYS A 12 6.836 -6.688 -3.551 1.00 0.00 C ATOM 199 CE LYS A 12 6.040 -7.790 -4.255 1.00 0.00 C ATOM 200 NZ LYS A 12 6.721 -9.061 -3.876 1.00 0.00 N ATOM 0 H LYS A 12 4.174 -5.531 -0.415 1.00 0.00 H new ATOM 0 HA LYS A 12 6.840 -4.647 -0.354 1.00 0.00 H new ATOM 0 HB2 LYS A 12 4.615 -4.932 -2.436 1.00 0.00 H new ATOM 0 HB3 LYS A 12 6.191 -4.357 -2.943 1.00 0.00 H new ATOM 0 HG2 LYS A 12 6.927 -6.524 -1.398 1.00 0.00 H new ATOM 0 HG3 LYS A 12 5.380 -7.080 -2.003 1.00 0.00 H new ATOM 0 HD2 LYS A 12 6.854 -5.788 -4.166 1.00 0.00 H new ATOM 0 HD3 LYS A 12 7.871 -7.002 -3.415 1.00 0.00 H new ATOM 0 HE2 LYS A 12 4.998 -7.790 -3.935 1.00 0.00 H new ATOM 0 HE3 LYS A 12 6.041 -7.649 -5.336 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 6.232 -9.863 -4.321 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 7.709 -9.035 -4.200 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 6.698 -9.172 -2.842 1.00 0.00 H new ATOM 214 N PHE A 13 4.823 -2.151 -0.810 1.00 0.00 N ATOM 215 CA PHE A 13 4.829 -0.665 -0.905 1.00 0.00 C ATOM 216 C PHE A 13 5.821 -0.085 0.089 1.00 0.00 C ATOM 217 O PHE A 13 6.779 0.568 -0.271 1.00 0.00 O ATOM 218 CB PHE A 13 3.407 -0.233 -0.559 1.00 0.00 C ATOM 219 CG PHE A 13 3.188 1.175 -1.053 1.00 0.00 C ATOM 220 CD1 PHE A 13 3.540 1.517 -2.364 1.00 0.00 C ATOM 221 CD2 PHE A 13 2.643 2.140 -0.199 1.00 0.00 C ATOM 222 CE1 PHE A 13 3.346 2.825 -2.822 1.00 0.00 C ATOM 223 CE2 PHE A 13 2.448 3.448 -0.658 1.00 0.00 C ATOM 224 CZ PHE A 13 2.800 3.791 -1.969 1.00 0.00 C ATOM 0 H PHE A 13 3.906 -2.577 -0.676 1.00 0.00 H new ATOM 0 HA PHE A 13 5.125 -0.316 -1.894 1.00 0.00 H new ATOM 0 HB2 PHE A 13 2.686 -0.909 -1.018 1.00 0.00 H new ATOM 0 HB3 PHE A 13 3.250 -0.283 0.518 1.00 0.00 H new ATOM 0 HD1 PHE A 13 3.961 0.771 -3.022 1.00 0.00 H new ATOM 0 HD2 PHE A 13 2.373 1.876 0.813 1.00 0.00 H new ATOM 0 HE1 PHE A 13 3.618 3.089 -3.833 1.00 0.00 H new ATOM 0 HE2 PHE A 13 2.026 4.193 -0.000 1.00 0.00 H new ATOM 0 HZ PHE A 13 2.650 4.801 -2.322 1.00 0.00 H new ATOM 234 N LEU A 14 5.598 -0.336 1.336 1.00 0.00 N ATOM 235 CA LEU A 14 6.529 0.180 2.378 1.00 0.00 C ATOM 236 C LEU A 14 7.955 -0.249 2.040 1.00 0.00 C ATOM 237 O LEU A 14 8.921 0.325 2.502 1.00 0.00 O ATOM 238 CB LEU A 14 6.062 -0.462 3.685 1.00 0.00 C ATOM 239 CG LEU A 14 4.897 0.344 4.259 1.00 0.00 C ATOM 240 CD1 LEU A 14 3.681 -0.567 4.436 1.00 0.00 C ATOM 241 CD2 LEU A 14 5.299 0.925 5.616 1.00 0.00 C ATOM 0 H LEU A 14 4.809 -0.878 1.689 1.00 0.00 H new ATOM 0 HA LEU A 14 6.525 1.268 2.447 1.00 0.00 H new ATOM 0 HB2 LEU A 14 5.753 -1.492 3.507 1.00 0.00 H new ATOM 0 HB3 LEU A 14 6.883 -0.495 4.401 1.00 0.00 H new ATOM 0 HG LEU A 14 4.646 1.155 3.575 1.00 0.00 H new ATOM 0 HD11 LEU A 14 2.851 0.009 4.845 1.00 0.00 H new ATOM 0 HD12 LEU A 14 3.393 -0.982 3.470 1.00 0.00 H new ATOM 0 HD13 LEU A 14 3.931 -1.379 5.119 1.00 0.00 H new ATOM 0 HD21 LEU A 14 4.469 1.500 6.026 1.00 0.00 H new ATOM 0 HD22 LEU A 14 5.551 0.114 6.299 1.00 0.00 H new ATOM 0 HD23 LEU A 14 6.164 1.576 5.491 1.00 0.00 H new ATOM 253 N HIS A 15 8.082 -1.253 1.225 1.00 0.00 N ATOM 254 CA HIS A 15 9.432 -1.739 0.827 1.00 0.00 C ATOM 255 C HIS A 15 10.014 -0.838 -0.251 1.00 0.00 C ATOM 256 O HIS A 15 11.153 -0.421 -0.190 1.00 0.00 O ATOM 257 CB HIS A 15 9.191 -3.138 0.268 1.00 0.00 C ATOM 258 CG HIS A 15 10.430 -3.971 0.438 1.00 0.00 C ATOM 259 ND1 HIS A 15 11.664 -3.563 -0.043 1.00 0.00 N ATOM 260 CD2 HIS A 15 10.642 -5.192 1.028 1.00 0.00 C ATOM 261 CE1 HIS A 15 12.555 -4.523 0.263 1.00 0.00 C ATOM 262 NE2 HIS A 15 11.985 -5.539 0.916 1.00 0.00 N ATOM 0 H HIS A 15 7.302 -1.764 0.812 1.00 0.00 H new ATOM 0 HA HIS A 15 10.135 -1.741 1.660 1.00 0.00 H new ATOM 0 HB2 HIS A 15 8.352 -3.607 0.783 1.00 0.00 H new ATOM 0 HB3 HIS A 15 8.923 -3.078 -0.787 1.00 0.00 H new ATOM 0 HD2 HIS A 15 9.882 -5.792 1.506 1.00 0.00 H new ATOM 0 HE1 HIS A 15 13.604 -4.478 0.011 1.00 0.00 H new ATOM 0 HE2 HIS A 15 12.437 -6.387 1.259 1.00 0.00 H new ATOM 270 N SER A 16 9.231 -0.539 -1.236 1.00 0.00 N ATOM 271 CA SER A 16 9.720 0.339 -2.337 1.00 0.00 C ATOM 272 C SER A 16 10.088 1.707 -1.777 1.00 0.00 C ATOM 273 O SER A 16 10.818 2.467 -2.382 1.00 0.00 O ATOM 274 CB SER A 16 8.553 0.446 -3.317 1.00 0.00 C ATOM 275 OG SER A 16 8.921 -0.147 -4.555 1.00 0.00 O ATOM 0 H SER A 16 8.268 -0.862 -1.333 1.00 0.00 H new ATOM 0 HA SER A 16 10.611 -0.058 -2.824 1.00 0.00 H new ATOM 0 HB2 SER A 16 7.674 -0.053 -2.909 1.00 0.00 H new ATOM 0 HB3 SER A 16 8.285 1.492 -3.467 1.00 0.00 H new ATOM 0 HG SER A 16 8.173 -0.081 -5.185 1.00 0.00 H new ATOM 281 N ALA A 17 9.603 2.011 -0.614 1.00 0.00 N ATOM 282 CA ALA A 17 9.936 3.318 0.012 1.00 0.00 C ATOM 283 C ALA A 17 11.321 3.223 0.630 1.00 0.00 C ATOM 284 O ALA A 17 12.117 4.139 0.569 1.00 0.00 O ATOM 285 CB ALA A 17 8.878 3.528 1.090 1.00 0.00 C ATOM 0 H ALA A 17 8.988 1.411 -0.065 1.00 0.00 H new ATOM 0 HA ALA A 17 9.942 4.144 -0.699 1.00 0.00 H new ATOM 0 HB1 ALA A 17 9.059 4.476 1.597 1.00 0.00 H new ATOM 0 HB2 ALA A 17 7.889 3.545 0.631 1.00 0.00 H new ATOM 0 HB3 ALA A 17 8.929 2.714 1.813 1.00 0.00 H new ATOM 291 N LYS A 18 11.611 2.100 1.203 1.00 0.00 N ATOM 292 CA LYS A 18 12.948 1.897 1.814 1.00 0.00 C ATOM 293 C LYS A 18 13.996 1.882 0.707 1.00 0.00 C ATOM 294 O LYS A 18 15.174 2.071 0.940 1.00 0.00 O ATOM 295 CB LYS A 18 12.866 0.535 2.506 1.00 0.00 C ATOM 296 CG LYS A 18 13.908 0.459 3.624 1.00 0.00 C ATOM 297 CD LYS A 18 13.380 -0.427 4.755 1.00 0.00 C ATOM 298 CE LYS A 18 14.186 -0.168 6.030 1.00 0.00 C ATOM 299 NZ LYS A 18 13.200 -0.298 7.140 1.00 0.00 N ATOM 0 H LYS A 18 10.976 1.305 1.277 1.00 0.00 H new ATOM 0 HA LYS A 18 13.223 2.682 2.519 1.00 0.00 H new ATOM 0 HB2 LYS A 18 11.867 0.385 2.916 1.00 0.00 H new ATOM 0 HB3 LYS A 18 13.037 -0.262 1.782 1.00 0.00 H new ATOM 0 HG2 LYS A 18 14.843 0.054 3.237 1.00 0.00 H new ATOM 0 HG3 LYS A 18 14.125 1.458 4.002 1.00 0.00 H new ATOM 0 HD2 LYS A 18 12.325 -0.218 4.931 1.00 0.00 H new ATOM 0 HD3 LYS A 18 13.455 -1.477 4.473 1.00 0.00 H new ATOM 0 HE2 LYS A 18 14.998 -0.887 6.137 1.00 0.00 H new ATOM 0 HE3 LYS A 18 14.638 0.824 6.017 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 13.677 -0.134 8.049 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 12.442 0.403 7.015 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 12.791 -1.254 7.131 1.00 0.00 H new ATOM 313 N LYS A 19 13.563 1.666 -0.502 1.00 0.00 N ATOM 314 CA LYS A 19 14.515 1.645 -1.648 1.00 0.00 C ATOM 315 C LYS A 19 14.735 3.059 -2.174 1.00 0.00 C ATOM 316 O LYS A 19 15.847 3.487 -2.412 1.00 0.00 O ATOM 317 CB LYS A 19 13.847 0.771 -2.709 1.00 0.00 C ATOM 318 CG LYS A 19 14.914 -0.055 -3.430 1.00 0.00 C ATOM 319 CD LYS A 19 14.602 -0.102 -4.926 1.00 0.00 C ATOM 320 CE LYS A 19 15.906 -0.022 -5.723 1.00 0.00 C ATOM 321 NZ LYS A 19 15.701 1.095 -6.686 1.00 0.00 N ATOM 0 H LYS A 19 12.587 1.502 -0.748 1.00 0.00 H new ATOM 0 HA LYS A 19 15.493 1.257 -1.364 1.00 0.00 H new ATOM 0 HB2 LYS A 19 13.113 0.112 -2.244 1.00 0.00 H new ATOM 0 HB3 LYS A 19 13.309 1.394 -3.423 1.00 0.00 H new ATOM 0 HG2 LYS A 19 15.899 0.383 -3.267 1.00 0.00 H new ATOM 0 HG3 LYS A 19 14.943 -1.065 -3.022 1.00 0.00 H new ATOM 0 HD2 LYS A 19 14.071 -1.023 -5.169 1.00 0.00 H new ATOM 0 HD3 LYS A 19 13.946 0.725 -5.198 1.00 0.00 H new ATOM 0 HE2 LYS A 19 16.757 0.171 -5.070 1.00 0.00 H new ATOM 0 HE3 LYS A 19 16.109 -0.959 -6.242 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 16.554 1.211 -7.269 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 14.889 0.880 -7.299 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 15.516 1.975 -6.163 1.00 0.00 H new ATOM 335 N PHE A 20 13.675 3.781 -2.353 1.00 0.00 N ATOM 336 CA PHE A 20 13.787 5.178 -2.865 1.00 0.00 C ATOM 337 C PHE A 20 13.392 6.173 -1.770 1.00 0.00 C ATOM 338 O PHE A 20 13.229 5.806 -0.623 1.00 0.00 O ATOM 339 CB PHE A 20 12.806 5.250 -4.036 1.00 0.00 C ATOM 340 CG PHE A 20 13.195 6.383 -4.955 1.00 0.00 C ATOM 341 CD1 PHE A 20 14.526 6.531 -5.361 1.00 0.00 C ATOM 342 CD2 PHE A 20 12.223 7.288 -5.402 1.00 0.00 C ATOM 343 CE1 PHE A 20 14.887 7.583 -6.211 1.00 0.00 C ATOM 344 CE2 PHE A 20 12.583 8.339 -6.253 1.00 0.00 C ATOM 345 CZ PHE A 20 13.915 8.487 -6.657 1.00 0.00 C ATOM 0 H PHE A 20 12.723 3.466 -2.167 1.00 0.00 H new ATOM 0 HA PHE A 20 14.803 5.428 -3.170 1.00 0.00 H new ATOM 0 HB2 PHE A 20 12.808 4.307 -4.583 1.00 0.00 H new ATOM 0 HB3 PHE A 20 11.792 5.401 -3.665 1.00 0.00 H new ATOM 0 HD1 PHE A 20 15.275 5.833 -5.018 1.00 0.00 H new ATOM 0 HD2 PHE A 20 11.195 7.174 -5.090 1.00 0.00 H new ATOM 0 HE1 PHE A 20 15.915 7.697 -6.523 1.00 0.00 H new ATOM 0 HE2 PHE A 20 11.833 9.036 -6.598 1.00 0.00 H new ATOM 0 HZ PHE A 20 14.193 9.299 -7.313 1.00 0.00 H new