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= -1.64! K(o=-1.6!,f=-1.1) USER MOD Single : A 16 SER OG : rot 180:sc= -0.158 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 175:sc= -0.0964 (180deg=-0.13) USER MOD ----------------------------------------------------------------- ATOM 199 N GLY A 11 1.075 0.356 1.279 1.00 0.00 N ATOM 200 CA GLY A 11 1.610 0.952 2.537 1.00 0.00 C ATOM 201 C GLY A 11 2.985 0.359 2.808 1.00 0.00 C ATOM 202 O GLY A 11 4.004 0.995 2.622 1.00 0.00 O ATOM 0 HA2 GLY A 11 1.677 2.036 2.444 1.00 0.00 H new ATOM 0 HA3 GLY A 11 0.938 0.745 3.370 1.00 0.00 H new ATOM 206 N LYS A 12 3.009 -0.864 3.228 1.00 0.00 N ATOM 207 CA LYS A 12 4.307 -1.543 3.499 1.00 0.00 C ATOM 208 C LYS A 12 5.066 -1.723 2.181 1.00 0.00 C ATOM 209 O LYS A 12 6.234 -2.055 2.154 1.00 0.00 O ATOM 210 CB LYS A 12 3.913 -2.894 4.109 1.00 0.00 C ATOM 211 CG LYS A 12 5.135 -3.810 4.220 1.00 0.00 C ATOM 212 CD LYS A 12 4.687 -5.266 4.084 1.00 0.00 C ATOM 213 CE LYS A 12 4.439 -5.584 2.607 1.00 0.00 C ATOM 214 NZ LYS A 12 5.015 -6.943 2.405 1.00 0.00 N ATOM 0 H LYS A 12 2.180 -1.434 3.399 1.00 0.00 H new ATOM 0 HA LYS A 12 4.961 -0.982 4.166 1.00 0.00 H new ATOM 0 HB2 LYS A 12 3.476 -2.740 5.096 1.00 0.00 H new ATOM 0 HB3 LYS A 12 3.150 -3.369 3.493 1.00 0.00 H new ATOM 0 HG2 LYS A 12 5.859 -3.566 3.443 1.00 0.00 H new ATOM 0 HG3 LYS A 12 5.632 -3.658 5.178 1.00 0.00 H new ATOM 0 HD2 LYS A 12 5.449 -5.932 4.488 1.00 0.00 H new ATOM 0 HD3 LYS A 12 3.778 -5.434 4.662 1.00 0.00 H new ATOM 0 HE2 LYS A 12 3.375 -5.567 2.373 1.00 0.00 H new ATOM 0 HE3 LYS A 12 4.920 -4.851 1.959 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 4.884 -7.232 1.415 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 6.030 -6.927 2.629 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 4.533 -7.621 3.030 1.00 0.00 H new ATOM 228 N PHE A 13 4.403 -1.488 1.085 1.00 0.00 N ATOM 229 CA PHE A 13 5.064 -1.632 -0.239 1.00 0.00 C ATOM 230 C PHE A 13 6.087 -0.526 -0.443 1.00 0.00 C ATOM 231 O PHE A 13 7.124 -0.717 -1.046 1.00 0.00 O ATOM 232 CB PHE A 13 3.925 -1.493 -1.241 1.00 0.00 C ATOM 233 CG PHE A 13 4.091 -2.504 -2.344 1.00 0.00 C ATOM 234 CD1 PHE A 13 4.929 -2.221 -3.426 1.00 0.00 C ATOM 235 CD2 PHE A 13 3.412 -3.725 -2.279 1.00 0.00 C ATOM 236 CE1 PHE A 13 5.091 -3.162 -4.449 1.00 0.00 C ATOM 237 CE2 PHE A 13 3.572 -4.668 -3.301 1.00 0.00 C ATOM 238 CZ PHE A 13 4.413 -4.387 -4.387 1.00 0.00 C ATOM 0 H PHE A 13 3.425 -1.200 1.050 1.00 0.00 H new ATOM 0 HA PHE A 13 5.599 -2.576 -0.341 1.00 0.00 H new ATOM 0 HB2 PHE A 13 2.968 -1.641 -0.741 1.00 0.00 H new ATOM 0 HB3 PHE A 13 3.915 -0.486 -1.657 1.00 0.00 H new ATOM 0 HD1 PHE A 13 5.451 -1.277 -3.473 1.00 0.00 H new ATOM 0 HD2 PHE A 13 2.765 -3.940 -1.441 1.00 0.00 H new ATOM 0 HE1 PHE A 13 5.738 -2.944 -5.286 1.00 0.00 H new ATOM 0 HE2 PHE A 13 3.048 -5.611 -3.253 1.00 0.00 H new ATOM 0 HZ PHE A 13 4.538 -5.114 -5.176 1.00 0.00 H new ATOM 248 N LEU A 14 5.797 0.631 0.057 1.00 0.00 N ATOM 249 CA LEU A 14 6.748 1.767 -0.101 1.00 0.00 C ATOM 250 C LEU A 14 8.030 1.480 0.667 1.00 0.00 C ATOM 251 O LEU A 14 9.091 1.964 0.330 1.00 0.00 O ATOM 252 CB LEU A 14 6.025 2.992 0.464 1.00 0.00 C ATOM 253 CG LEU A 14 6.038 4.119 -0.573 1.00 0.00 C ATOM 254 CD1 LEU A 14 5.621 3.570 -1.939 1.00 0.00 C ATOM 255 CD2 LEU A 14 5.057 5.213 -0.148 1.00 0.00 C ATOM 0 H LEU A 14 4.943 0.847 0.571 1.00 0.00 H new ATOM 0 HA LEU A 14 7.033 1.927 -1.141 1.00 0.00 H new ATOM 0 HB2 LEU A 14 4.998 2.734 0.723 1.00 0.00 H new ATOM 0 HB3 LEU A 14 6.511 3.323 1.382 1.00 0.00 H new ATOM 0 HG LEU A 14 7.044 4.533 -0.641 1.00 0.00 H new ATOM 0 HD11 LEU A 14 5.632 4.375 -2.673 1.00 0.00 H new ATOM 0 HD12 LEU A 14 6.318 2.790 -2.246 1.00 0.00 H new ATOM 0 HD13 LEU A 14 4.616 3.153 -1.872 1.00 0.00 H new ATOM 0 HD21 LEU A 14 5.065 6.016 -0.885 1.00 0.00 H new ATOM 0 HD22 LEU A 14 4.053 4.794 -0.079 1.00 0.00 H new ATOM 0 HD23 LEU A 14 5.353 5.609 0.823 1.00 0.00 H new ATOM 267 N HIS A 15 7.946 0.673 1.679 1.00 0.00 N ATOM 268 CA HIS A 15 9.172 0.330 2.446 1.00 0.00 C ATOM 269 C HIS A 15 10.213 -0.207 1.473 1.00 0.00 C ATOM 270 O HIS A 15 11.403 -0.169 1.718 1.00 0.00 O ATOM 271 CB HIS A 15 8.741 -0.743 3.446 1.00 0.00 C ATOM 272 CG HIS A 15 7.894 -0.112 4.516 1.00 0.00 C ATOM 273 ND1 HIS A 15 7.862 1.259 4.717 1.00 0.00 N ATOM 274 CD2 HIS A 15 7.041 -0.649 5.446 1.00 0.00 C ATOM 275 CE1 HIS A 15 7.013 1.498 5.733 1.00 0.00 C ATOM 276 NE2 HIS A 15 6.485 0.369 6.214 1.00 0.00 N ATOM 0 H HIS A 15 7.086 0.236 2.010 1.00 0.00 H new ATOM 0 HA HIS A 15 9.610 1.183 2.965 1.00 0.00 H new ATOM 0 HB2 HIS A 15 8.180 -1.527 2.937 1.00 0.00 H new ATOM 0 HB3 HIS A 15 9.617 -1.215 3.891 1.00 0.00 H new ATOM 0 HD2 HIS A 15 6.833 -1.702 5.564 1.00 0.00 H new ATOM 0 HE1 HIS A 15 6.786 2.483 6.114 1.00 0.00 H new ATOM 0 HE2 HIS A 15 5.818 0.274 6.980 1.00 0.00 H new ATOM 284 N SER A 16 9.758 -0.686 0.353 1.00 0.00 N ATOM 285 CA SER A 16 10.693 -1.210 -0.676 1.00 0.00 C ATOM 286 C SER A 16 11.294 -0.038 -1.441 1.00 0.00 C ATOM 287 O SER A 16 12.430 -0.074 -1.870 1.00 0.00 O ATOM 288 CB SER A 16 9.833 -2.081 -1.592 1.00 0.00 C ATOM 289 OG SER A 16 10.614 -2.519 -2.695 1.00 0.00 O ATOM 0 H SER A 16 8.770 -0.737 0.104 1.00 0.00 H new ATOM 0 HA SER A 16 11.519 -1.782 -0.253 1.00 0.00 H new ATOM 0 HB2 SER A 16 9.449 -2.939 -1.041 1.00 0.00 H new ATOM 0 HB3 SER A 16 8.970 -1.516 -1.945 1.00 0.00 H new ATOM 0 HG SER A 16 10.065 -3.079 -3.283 1.00 0.00 H new ATOM 295 N ALA A 17 10.541 1.010 -1.590 1.00 0.00 N ATOM 296 CA ALA A 17 11.070 2.204 -2.299 1.00 0.00 C ATOM 297 C ALA A 17 12.301 2.711 -1.557 1.00 0.00 C ATOM 298 O ALA A 17 13.116 3.437 -2.092 1.00 0.00 O ATOM 299 CB ALA A 17 9.943 3.238 -2.255 1.00 0.00 C ATOM 0 H ALA A 17 9.582 1.093 -1.252 1.00 0.00 H new ATOM 0 HA ALA A 17 11.365 1.992 -3.327 1.00 0.00 H new ATOM 0 HB1 ALA A 17 10.264 4.148 -2.761 1.00 0.00 H new ATOM 0 HB2 ALA A 17 9.061 2.837 -2.755 1.00 0.00 H new ATOM 0 HB3 ALA A 17 9.699 3.467 -1.217 1.00 0.00 H new ATOM 305 N LYS A 18 12.448 2.308 -0.327 1.00 0.00 N ATOM 306 CA LYS A 18 13.632 2.732 0.465 1.00 0.00 C ATOM 307 C LYS A 18 14.872 2.042 -0.091 1.00 0.00 C ATOM 308 O LYS A 18 15.991 2.470 0.114 1.00 0.00 O ATOM 309 CB LYS A 18 13.337 2.259 1.889 1.00 0.00 C ATOM 310 CG LYS A 18 13.821 3.309 2.887 1.00 0.00 C ATOM 311 CD LYS A 18 12.693 4.304 3.164 1.00 0.00 C ATOM 312 CE LYS A 18 13.230 5.459 4.011 1.00 0.00 C ATOM 313 NZ LYS A 18 12.326 6.604 3.710 1.00 0.00 N ATOM 0 H LYS A 18 11.794 1.699 0.166 1.00 0.00 H new ATOM 0 HA LYS A 18 13.812 3.806 0.431 1.00 0.00 H new ATOM 0 HB2 LYS A 18 12.267 2.090 2.013 1.00 0.00 H new ATOM 0 HB3 LYS A 18 13.834 1.307 2.077 1.00 0.00 H new ATOM 0 HG2 LYS A 18 14.133 2.829 3.814 1.00 0.00 H new ATOM 0 HG3 LYS A 18 14.692 3.831 2.489 1.00 0.00 H new ATOM 0 HD2 LYS A 18 12.290 4.684 2.225 1.00 0.00 H new ATOM 0 HD3 LYS A 18 11.874 3.807 3.685 1.00 0.00 H new ATOM 0 HE2 LYS A 18 13.215 5.212 5.072 1.00 0.00 H new ATOM 0 HE3 LYS A 18 14.263 5.692 3.753 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 12.629 7.437 4.254 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 12.366 6.820 2.694 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 11.351 6.355 3.972 1.00 0.00 H new ATOM 327 N LYS A 19 14.664 0.978 -0.805 1.00 0.00 N ATOM 328 CA LYS A 19 15.800 0.232 -1.409 1.00 0.00 C ATOM 329 C LYS A 19 16.172 0.868 -2.750 1.00 0.00 C ATOM 330 O LYS A 19 17.148 0.503 -3.377 1.00 0.00 O ATOM 331 CB LYS A 19 15.276 -1.196 -1.600 1.00 0.00 C ATOM 332 CG LYS A 19 14.485 -1.621 -0.359 1.00 0.00 C ATOM 333 CD LYS A 19 14.475 -3.148 -0.254 1.00 0.00 C ATOM 334 CE LYS A 19 13.198 -3.698 -0.895 1.00 0.00 C ATOM 335 NZ LYS A 19 12.376 -4.193 0.245 1.00 0.00 N ATOM 0 H LYS A 19 13.743 0.586 -1.000 1.00 0.00 H new ATOM 0 HA LYS A 19 16.697 0.247 -0.790 1.00 0.00 H new ATOM 0 HB2 LYS A 19 14.640 -1.246 -2.484 1.00 0.00 H new ATOM 0 HB3 LYS A 19 16.108 -1.881 -1.766 1.00 0.00 H new ATOM 0 HG2 LYS A 19 14.932 -1.188 0.536 1.00 0.00 H new ATOM 0 HG3 LYS A 19 13.464 -1.244 -0.419 1.00 0.00 H new ATOM 0 HD2 LYS A 19 15.352 -3.563 -0.752 1.00 0.00 H new ATOM 0 HD3 LYS A 19 14.529 -3.451 0.792 1.00 0.00 H new ATOM 0 HE2 LYS A 19 12.672 -2.924 -1.454 1.00 0.00 H new ATOM 0 HE3 LYS A 19 13.423 -4.501 -1.597 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 11.449 -4.508 -0.106 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 12.862 -4.991 0.703 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 12.243 -3.427 0.935 1.00 0.00 H new ATOM 349 N PHE A 20 15.400 1.824 -3.188 1.00 0.00 N ATOM 350 CA PHE A 20 15.696 2.500 -4.483 1.00 0.00 C ATOM 351 C PHE A 20 15.683 4.021 -4.294 1.00 0.00 C ATOM 352 O PHE A 20 14.867 4.553 -3.568 1.00 0.00 O ATOM 353 CB PHE A 20 14.569 2.069 -5.420 1.00 0.00 C ATOM 354 CG PHE A 20 14.675 0.589 -5.686 1.00 0.00 C ATOM 355 CD1 PHE A 20 15.688 0.100 -6.519 1.00 0.00 C ATOM 356 CD2 PHE A 20 13.761 -0.295 -5.102 1.00 0.00 C ATOM 357 CE1 PHE A 20 15.787 -1.274 -6.768 1.00 0.00 C ATOM 358 CE2 PHE A 20 13.860 -1.670 -5.350 1.00 0.00 C ATOM 359 CZ PHE A 20 14.873 -2.160 -6.183 1.00 0.00 C ATOM 0 H PHE A 20 14.572 2.168 -2.702 1.00 0.00 H new ATOM 0 HA PHE A 20 16.677 2.233 -4.876 1.00 0.00 H new ATOM 0 HB2 PHE A 20 13.602 2.301 -4.974 1.00 0.00 H new ATOM 0 HB3 PHE A 20 14.629 2.623 -6.357 1.00 0.00 H new ATOM 0 HD1 PHE A 20 16.393 0.783 -6.970 1.00 0.00 H new ATOM 0 HD2 PHE A 20 12.979 0.083 -4.460 1.00 0.00 H new ATOM 0 HE1 PHE A 20 16.568 -1.651 -7.411 1.00 0.00 H new ATOM 0 HE2 PHE A 20 13.155 -2.352 -4.899 1.00 0.00 H new ATOM 0 HZ PHE A 20 14.950 -3.220 -6.374 1.00 0.00 H new