USER MOD reduce.3.24.130724 H: found=0, std=0, add=88, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 88 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= -0.1 X(o=-0.1,f=-0.57) USER MOD Single : A 16 SER OG : rot -97:sc= 1.2 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ -120:sc= -0.172 (180deg=-0.526) USER MOD ----------------------------------------------------------------- ATOM 194 N GLY A 11 -1.465 -1.715 0.003 1.00 0.00 N ATOM 195 CA GLY A 11 -2.305 -2.410 -1.012 1.00 0.00 C ATOM 196 C GLY A 11 -3.683 -2.741 -0.429 1.00 0.00 C ATOM 197 O GLY A 11 -4.702 -2.473 -1.037 1.00 0.00 O ATOM 0 HA2 GLY A 11 -2.418 -1.779 -1.893 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -1.811 -3.326 -1.337 1.00 0.00 H new ATOM 201 N LYS A 12 -3.728 -3.335 0.731 1.00 0.00 N ATOM 202 CA LYS A 12 -5.046 -3.698 1.332 1.00 0.00 C ATOM 203 C LYS A 12 -5.768 -2.457 1.867 1.00 0.00 C ATOM 204 O LYS A 12 -6.978 -2.361 1.806 1.00 0.00 O ATOM 205 CB LYS A 12 -4.708 -4.656 2.475 1.00 0.00 C ATOM 206 CG LYS A 12 -5.964 -5.434 2.870 1.00 0.00 C ATOM 207 CD LYS A 12 -5.566 -6.740 3.560 1.00 0.00 C ATOM 208 CE LYS A 12 -5.288 -6.475 5.042 1.00 0.00 C ATOM 209 NZ LYS A 12 -6.564 -6.800 5.737 1.00 0.00 N ATOM 0 H LYS A 12 -2.912 -3.585 1.289 1.00 0.00 H new ATOM 0 HA LYS A 12 -5.714 -4.149 0.598 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -3.921 -5.345 2.167 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -4.327 -4.099 3.331 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -6.581 -4.832 3.537 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -6.565 -5.647 1.986 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -6.363 -7.476 3.455 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -4.680 -7.160 3.083 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -4.470 -7.096 5.407 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -5.000 -5.437 5.210 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -6.452 -6.643 6.759 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -7.323 -6.189 5.373 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -6.809 -7.796 5.565 1.00 0.00 H new ATOM 223 N PHE A 13 -5.044 -1.512 2.400 1.00 0.00 N ATOM 224 CA PHE A 13 -5.704 -0.288 2.944 1.00 0.00 C ATOM 225 C PHE A 13 -6.346 0.524 1.817 1.00 0.00 C ATOM 226 O PHE A 13 -7.429 1.056 1.961 1.00 0.00 O ATOM 227 CB PHE A 13 -4.578 0.511 3.596 1.00 0.00 C ATOM 228 CG PHE A 13 -5.062 1.074 4.911 1.00 0.00 C ATOM 229 CD1 PHE A 13 -6.350 1.614 5.008 1.00 0.00 C ATOM 230 CD2 PHE A 13 -4.226 1.051 6.034 1.00 0.00 C ATOM 231 CE1 PHE A 13 -6.802 2.132 6.227 1.00 0.00 C ATOM 232 CE2 PHE A 13 -4.678 1.570 7.254 1.00 0.00 C ATOM 233 CZ PHE A 13 -5.967 2.110 7.350 1.00 0.00 C ATOM 0 H PHE A 13 -4.028 -1.532 2.483 1.00 0.00 H new ATOM 0 HA PHE A 13 -6.499 -0.533 3.649 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -3.710 -0.128 3.758 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -4.260 1.319 2.936 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -6.995 1.631 4.142 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -3.233 0.633 5.960 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -7.796 2.549 6.301 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -4.033 1.554 8.120 1.00 0.00 H new ATOM 0 HZ PHE A 13 -6.316 2.509 8.291 1.00 0.00 H new ATOM 243 N LEU A 14 -5.681 0.629 0.703 1.00 0.00 N ATOM 244 CA LEU A 14 -6.243 1.417 -0.434 1.00 0.00 C ATOM 245 C LEU A 14 -7.566 0.814 -0.921 1.00 0.00 C ATOM 246 O LEU A 14 -8.503 1.525 -1.229 1.00 0.00 O ATOM 247 CB LEU A 14 -5.183 1.330 -1.531 1.00 0.00 C ATOM 248 CG LEU A 14 -4.610 2.722 -1.795 1.00 0.00 C ATOM 249 CD1 LEU A 14 -3.203 2.815 -1.204 1.00 0.00 C ATOM 250 CD2 LEU A 14 -4.550 2.970 -3.304 1.00 0.00 C ATOM 0 H LEU A 14 -4.771 0.204 0.527 1.00 0.00 H new ATOM 0 HA LEU A 14 -6.461 2.445 -0.146 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -4.387 0.648 -1.230 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -5.621 0.926 -2.444 1.00 0.00 H new ATOM 0 HG LEU A 14 -5.248 3.473 -1.329 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -2.794 3.808 -1.392 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -3.247 2.639 -0.129 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -2.563 2.065 -1.669 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -4.141 3.963 -3.494 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -3.912 2.220 -3.771 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -5.554 2.905 -3.724 1.00 0.00 H new ATOM 262 N HIS A 15 -7.650 -0.485 -1.005 1.00 0.00 N ATOM 263 CA HIS A 15 -8.909 -1.122 -1.486 1.00 0.00 C ATOM 264 C HIS A 15 -10.050 -0.882 -0.504 1.00 0.00 C ATOM 265 O HIS A 15 -11.089 -0.352 -0.848 1.00 0.00 O ATOM 266 CB HIS A 15 -8.583 -2.612 -1.574 1.00 0.00 C ATOM 267 CG HIS A 15 -9.489 -3.265 -2.582 1.00 0.00 C ATOM 268 ND1 HIS A 15 -10.583 -2.608 -3.122 1.00 0.00 N ATOM 269 CD2 HIS A 15 -9.479 -4.513 -3.156 1.00 0.00 C ATOM 270 CE1 HIS A 15 -11.181 -3.456 -3.980 1.00 0.00 C ATOM 271 NE2 HIS A 15 -10.548 -4.630 -4.039 1.00 0.00 N ATOM 0 H HIS A 15 -6.901 -1.133 -0.761 1.00 0.00 H new ATOM 0 HA HIS A 15 -9.234 -0.711 -2.442 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -7.541 -2.751 -1.862 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -8.709 -3.081 -0.598 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -8.752 -5.286 -2.953 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -12.065 -3.216 -4.551 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -10.795 -5.439 -4.609 1.00 0.00 H new ATOM 279 N SER A 16 -9.860 -1.279 0.711 1.00 0.00 N ATOM 280 CA SER A 16 -10.927 -1.094 1.739 1.00 0.00 C ATOM 281 C SER A 16 -11.343 0.374 1.823 1.00 0.00 C ATOM 282 O SER A 16 -12.382 0.707 2.358 1.00 0.00 O ATOM 283 CB SER A 16 -10.302 -1.553 3.055 1.00 0.00 C ATOM 284 OG SER A 16 -8.910 -1.263 3.042 1.00 0.00 O ATOM 0 H SER A 16 -9.008 -1.728 1.048 1.00 0.00 H new ATOM 0 HA SER A 16 -11.827 -1.660 1.498 1.00 0.00 H new ATOM 0 HB2 SER A 16 -10.782 -1.049 3.894 1.00 0.00 H new ATOM 0 HB3 SER A 16 -10.461 -2.623 3.192 1.00 0.00 H new ATOM 0 HG SER A 16 -8.412 -2.063 2.774 1.00 0.00 H new ATOM 290 N ALA A 17 -10.541 1.251 1.297 1.00 0.00 N ATOM 291 CA ALA A 17 -10.887 2.700 1.339 1.00 0.00 C ATOM 292 C ALA A 17 -11.902 3.031 0.243 1.00 0.00 C ATOM 293 O ALA A 17 -12.820 3.800 0.445 1.00 0.00 O ATOM 294 CB ALA A 17 -9.568 3.432 1.088 1.00 0.00 C ATOM 0 H ALA A 17 -9.658 1.029 0.838 1.00 0.00 H new ATOM 0 HA ALA A 17 -11.338 2.990 2.288 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -9.740 4.508 1.104 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -8.852 3.168 1.866 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -9.171 3.142 0.115 1.00 0.00 H new ATOM 300 N LYS A 18 -11.743 2.455 -0.919 1.00 0.00 N ATOM 301 CA LYS A 18 -12.699 2.739 -2.028 1.00 0.00 C ATOM 302 C LYS A 18 -13.918 1.819 -1.929 1.00 0.00 C ATOM 303 O LYS A 18 -14.824 1.887 -2.734 1.00 0.00 O ATOM 304 CB LYS A 18 -11.916 2.455 -3.311 1.00 0.00 C ATOM 305 CG LYS A 18 -11.783 3.743 -4.127 1.00 0.00 C ATOM 306 CD LYS A 18 -13.069 3.985 -4.920 1.00 0.00 C ATOM 307 CE LYS A 18 -13.616 5.376 -4.594 1.00 0.00 C ATOM 308 NZ LYS A 18 -13.610 6.105 -5.892 1.00 0.00 N ATOM 0 H LYS A 18 -10.994 1.801 -1.148 1.00 0.00 H new ATOM 0 HA LYS A 18 -13.072 3.763 -1.996 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -10.928 2.063 -3.067 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -12.426 1.691 -3.899 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -11.588 4.586 -3.464 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -10.934 3.669 -4.806 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -12.871 3.902 -5.989 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -13.810 3.224 -4.673 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -14.622 5.317 -4.179 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -12.995 5.881 -3.854 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -13.972 7.069 -5.750 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -12.638 6.151 -6.260 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -14.215 5.605 -6.574 1.00 0.00 H new ATOM 322 N LYS A 19 -13.946 0.956 -0.951 1.00 0.00 N ATOM 323 CA LYS A 19 -15.111 0.034 -0.812 1.00 0.00 C ATOM 324 C LYS A 19 -15.705 0.111 0.599 1.00 0.00 C ATOM 325 O LYS A 19 -16.642 -0.590 0.924 1.00 0.00 O ATOM 326 CB LYS A 19 -14.549 -1.363 -1.086 1.00 0.00 C ATOM 327 CG LYS A 19 -13.502 -1.714 -0.028 1.00 0.00 C ATOM 328 CD LYS A 19 -14.179 -2.396 1.163 1.00 0.00 C ATOM 329 CE LYS A 19 -14.092 -3.916 1.000 1.00 0.00 C ATOM 330 NZ LYS A 19 -15.436 -4.331 0.513 1.00 0.00 N ATOM 0 H LYS A 19 -13.218 0.849 -0.245 1.00 0.00 H new ATOM 0 HA LYS A 19 -15.917 0.293 -1.499 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -15.354 -2.098 -1.073 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -14.102 -1.397 -2.079 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -12.746 -2.373 -0.455 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -12.988 -0.811 0.302 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -13.697 -2.091 2.092 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -15.222 -2.086 1.228 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -13.313 -4.192 0.290 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -13.848 -4.401 1.945 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -15.861 -4.996 1.191 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -16.046 -3.494 0.421 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -15.342 -4.794 -0.413 1.00 0.00 H new ATOM 344 N PHE A 20 -15.177 0.960 1.440 1.00 0.00 N ATOM 345 CA PHE A 20 -15.728 1.072 2.822 1.00 0.00 C ATOM 346 C PHE A 20 -15.358 2.428 3.425 1.00 0.00 C ATOM 347 O PHE A 20 -16.142 3.033 4.130 1.00 0.00 O ATOM 348 CB PHE A 20 -15.071 -0.061 3.610 1.00 0.00 C ATOM 349 CG PHE A 20 -16.122 -1.061 4.030 1.00 0.00 C ATOM 350 CD1 PHE A 20 -17.299 -0.624 4.653 1.00 0.00 C ATOM 351 CD2 PHE A 20 -15.921 -2.427 3.799 1.00 0.00 C ATOM 352 CE1 PHE A 20 -18.272 -1.553 5.044 1.00 0.00 C ATOM 353 CE2 PHE A 20 -16.894 -3.356 4.191 1.00 0.00 C ATOM 354 CZ PHE A 20 -18.069 -2.918 4.813 1.00 0.00 C ATOM 0 H PHE A 20 -14.392 1.578 1.232 1.00 0.00 H new ATOM 0 HA PHE A 20 -16.815 0.999 2.839 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -14.312 -0.550 2.999 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -14.564 0.339 4.488 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -17.456 0.429 4.832 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -15.015 -2.765 3.318 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -19.179 -1.216 5.524 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -16.737 -4.410 4.013 1.00 0.00 H new ATOM 0 HZ PHE A 20 -18.819 -3.634 5.115 1.00 0.00 H new