USER MOD reduce.3.24.130724 H: found=0, std=0, add=35, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 36 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 : C 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : C 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 389 N LYS C 13 0.774 12.685 0.148 1.00 10.00 N ATOM 390 CA LYS C 13 -0.256 11.815 -0.410 1.00 10.00 C ATOM 391 C LYS C 13 -0.069 10.414 0.189 1.00 10.00 C ATOM 392 O LYS C 13 -0.325 10.184 1.371 1.00 10.00 O ATOM 393 CB LYS C 13 -1.645 12.407 -0.112 1.00 10.00 C ATOM 394 CG LYS C 13 -2.769 11.590 -0.765 1.00 10.00 C ATOM 395 CD LYS C 13 -4.132 12.257 -0.548 1.00 10.00 C ATOM 396 CE LYS C 13 -5.227 11.435 -1.230 1.00 10.00 C ATOM 397 NZ LYS C 13 -6.553 12.050 -1.054 1.00 10.00 N ATOM 0 HA LYS C 13 -0.172 11.738 -1.494 1.00 10.00 H new ATOM 0 HB2 LYS C 13 -1.801 12.442 0.966 1.00 10.00 H new ATOM 0 HB3 LYS C 13 -1.687 13.435 -0.473 1.00 10.00 H new ATOM 0 HG2 LYS C 13 -2.576 11.488 -1.833 1.00 10.00 H new ATOM 0 HG3 LYS C 13 -2.782 10.584 -0.346 1.00 10.00 H new ATOM 0 HD2 LYS C 13 -4.340 12.342 0.519 1.00 10.00 H new ATOM 0 HD3 LYS C 13 -4.120 13.269 -0.952 1.00 10.00 H new ATOM 0 HE2 LYS C 13 -5.006 11.344 -2.293 1.00 10.00 H new ATOM 0 HE3 LYS C 13 -5.235 10.426 -0.818 1.00 10.00 H new ATOM 0 HZ1 LYS C 13 -7.272 11.467 -1.529 1.00 10.00 H new ATOM 0 HZ2 LYS C 13 -6.774 12.114 -0.040 1.00 10.00 H new ATOM 0 HZ3 LYS C 13 -6.551 13.004 -1.469 1.00 10.00 H new ATOM 411 N TRP C 14 0.394 9.496 -0.666 1.00 10.00 N ATOM 412 CA TRP C 14 0.604 8.069 -0.431 1.00 10.00 C ATOM 413 C TRP C 14 1.549 7.495 -1.510 1.00 10.00 C ATOM 414 O TRP C 14 1.141 6.805 -2.441 1.00 10.00 O ATOM 415 CB TRP C 14 -0.719 7.286 -0.241 1.00 10.00 C ATOM 416 CG TRP C 14 -1.996 7.689 -0.937 1.00 10.00 C ATOM 417 CD1 TRP C 14 -3.233 7.430 -0.449 1.00 10.00 C ATOM 418 CD2 TRP C 14 -2.234 8.356 -2.220 1.00 10.00 C ATOM 419 NE1 TRP C 14 -4.191 7.880 -1.331 1.00 10.00 N ATOM 420 CE2 TRP C 14 -3.637 8.501 -2.418 1.00 10.00 C ATOM 421 CE3 TRP C 14 -1.415 8.852 -3.247 1.00 10.00 C ATOM 422 CZ2 TRP C 14 -4.196 9.148 -3.530 1.00 10.00 C ATOM 423 CZ3 TRP C 14 -1.956 9.468 -4.396 1.00 10.00 C ATOM 424 CH2 TRP C 14 -3.345 9.666 -4.516 1.00 10.00 C ATOM 0 H TRP C 14 0.652 9.757 -1.618 1.00 10.00 H new ATOM 0 HA TRP C 14 1.106 7.940 0.528 1.00 10.00 H new ATOM 0 HB2 TRP C 14 -0.517 6.254 -0.528 1.00 10.00 H new ATOM 0 HB3 TRP C 14 -0.932 7.283 0.828 1.00 10.00 H new ATOM 0 HD1 TRP C 14 -3.438 6.943 0.493 1.00 10.00 H new ATOM 0 HE1 TRP C 14 -5.195 7.764 -1.191 1.00 10.00 H new ATOM 0 HE3 TRP C 14 -0.343 8.760 -3.155 1.00 10.00 H new ATOM 0 HZ2 TRP C 14 -5.267 9.246 -3.625 1.00 10.00 H new ATOM 0 HZ3 TRP C 14 -1.299 9.790 -5.190 1.00 10.00 H new ATOM 0 HH2 TRP C 14 -3.749 10.210 -5.357 1.00 10.00 H new ATOM 435 N LYS C 15 2.837 7.831 -1.332 1.00 10.00 N ATOM 436 CA LYS C 15 4.060 7.484 -2.064 1.00 10.00 C ATOM 437 C LYS C 15 3.911 7.220 -3.581 1.00 10.00 C ATOM 438 O LYS C 15 4.098 6.088 -4.028 1.00 10.00 O ATOM 439 CB LYS C 15 5.141 8.529 -1.730 1.00 10.00 C ATOM 440 CG LYS C 15 6.554 8.031 -2.075 1.00 10.00 C ATOM 441 CD LYS C 15 7.632 9.104 -1.859 1.00 10.00 C ATOM 442 CE LYS C 15 7.811 9.426 -0.372 1.00 10.00 C ATOM 443 NZ LYS C 15 8.938 10.350 -0.144 1.00 10.00 N ATOM 0 H LYS C 15 3.074 8.445 -0.553 1.00 10.00 H new ATOM 0 HA LYS C 15 4.362 6.497 -1.713 1.00 10.00 H new ATOM 0 HB2 LYS C 15 4.937 9.449 -2.279 1.00 10.00 H new ATOM 0 HB3 LYS C 15 5.092 8.774 -0.669 1.00 10.00 H new ATOM 0 HG2 LYS C 15 6.787 7.160 -1.463 1.00 10.00 H new ATOM 0 HG3 LYS C 15 6.576 7.705 -3.115 1.00 10.00 H new ATOM 0 HD2 LYS C 15 8.579 8.759 -2.275 1.00 10.00 H new ATOM 0 HD3 LYS C 15 7.358 10.011 -2.399 1.00 10.00 H new ATOM 0 HE2 LYS C 15 6.894 9.868 0.017 1.00 10.00 H new ATOM 0 HE3 LYS C 15 7.980 8.503 0.182 1.00 10.00 H new ATOM 0 HZ1 LYS C 15 9.027 10.544 0.874 1.00 10.00 H new ATOM 0 HZ2 LYS C 15 9.817 9.918 -0.493 1.00 10.00 H new ATOM 0 HZ3 LYS C 15 8.765 11.241 -0.652 1.00 10.00 H new