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 1.108 11.825 -1.317 1.00 10.00 N ATOM 390 CA LYS C 13 0.172 11.458 -0.247 1.00 10.00 C ATOM 391 C LYS C 13 0.539 10.158 0.509 1.00 10.00 C ATOM 392 O LYS C 13 0.212 10.006 1.682 1.00 10.00 O ATOM 393 CB LYS C 13 -1.263 11.491 -0.807 1.00 10.00 C ATOM 394 CG LYS C 13 -2.342 11.073 0.203 1.00 10.00 C ATOM 395 CD LYS C 13 -3.746 11.268 -0.382 1.00 10.00 C ATOM 396 CE LYS C 13 -4.797 10.687 0.567 1.00 10.00 C ATOM 397 NZ LYS C 13 -6.161 10.832 0.027 1.00 10.00 N ATOM 0 HA LYS C 13 0.246 12.203 0.545 1.00 10.00 H new ATOM 0 HB2 LYS C 13 -1.481 12.500 -1.158 1.00 10.00 H new ATOM 0 HB3 LYS C 13 -1.318 10.833 -1.674 1.00 10.00 H new ATOM 0 HG2 LYS C 13 -2.201 10.028 0.480 1.00 10.00 H new ATOM 0 HG3 LYS C 13 -2.239 11.661 1.115 1.00 10.00 H new ATOM 0 HD2 LYS C 13 -3.937 12.329 -0.543 1.00 10.00 H new ATOM 0 HD3 LYS C 13 -3.814 10.781 -1.355 1.00 10.00 H new ATOM 0 HE2 LYS C 13 -4.585 9.632 0.742 1.00 10.00 H new ATOM 0 HE3 LYS C 13 -4.733 11.189 1.532 1.00 10.00 H new ATOM 0 HZ1 LYS C 13 -6.845 10.427 0.698 1.00 10.00 H new ATOM 0 HZ2 LYS C 13 -6.372 11.840 -0.116 1.00 10.00 H new ATOM 0 HZ3 LYS C 13 -6.230 10.331 -0.882 1.00 10.00 H new ATOM 411 N TRP C 14 1.215 9.243 -0.186 1.00 10.00 N ATOM 412 CA TRP C 14 1.521 7.855 0.151 1.00 10.00 C ATOM 413 C TRP C 14 2.912 7.517 -0.443 1.00 10.00 C ATOM 414 O TRP C 14 3.897 7.569 0.304 1.00 10.00 O ATOM 415 CB TRP C 14 0.396 6.856 -0.224 1.00 10.00 C ATOM 416 CG TRP C 14 -0.888 7.364 -0.832 1.00 10.00 C ATOM 417 CD1 TRP C 14 -2.143 7.129 -0.382 1.00 10.00 C ATOM 418 CD2 TRP C 14 -1.075 8.118 -2.073 1.00 10.00 C ATOM 419 NE1 TRP C 14 -3.063 7.653 -1.270 1.00 10.00 N ATOM 420 CE2 TRP C 14 -2.463 8.316 -2.305 1.00 10.00 C ATOM 421 CE3 TRP C 14 -0.202 8.660 -3.030 1.00 10.00 C ATOM 422 CZ2 TRP C 14 -2.963 9.039 -3.394 1.00 10.00 C ATOM 423 CZ3 TRP C 14 -0.682 9.350 -4.160 1.00 10.00 C ATOM 424 CH2 TRP C 14 -2.061 9.588 -4.316 1.00 10.00 C ATOM 0 H TRP C 14 1.603 9.484 -1.098 1.00 10.00 H new ATOM 0 HA TRP C 14 1.568 7.744 1.234 1.00 10.00 H new ATOM 0 HB2 TRP C 14 0.822 6.134 -0.921 1.00 10.00 H new ATOM 0 HB3 TRP C 14 0.133 6.309 0.681 1.00 10.00 H new ATOM 0 HD1 TRP C 14 -2.388 6.610 0.533 1.00 10.00 H new ATOM 0 HE1 TRP C 14 -4.073 7.556 -1.166 1.00 10.00 H new ATOM 0 HE3 TRP C 14 0.863 8.545 -2.896 1.00 10.00 H new ATOM 0 HZ2 TRP C 14 -4.027 9.172 -3.522 1.00 10.00 H new ATOM 0 HZ3 TRP C 14 0.011 9.699 -4.911 1.00 10.00 H new ATOM 0 HH2 TRP C 14 -2.421 10.188 -5.139 1.00 10.00 H new ATOM 435 N LYS C 15 3.010 7.176 -1.736 1.00 10.00 N ATOM 436 CA LYS C 15 4.211 6.600 -2.342 1.00 10.00 C ATOM 437 C LYS C 15 4.192 6.743 -3.884 1.00 10.00 C ATOM 438 O LYS C 15 3.459 6.045 -4.579 1.00 10.00 O ATOM 439 CB LYS C 15 4.286 5.113 -1.943 1.00 10.00 C ATOM 440 CG LYS C 15 5.583 4.420 -2.407 1.00 10.00 C ATOM 441 CD LYS C 15 5.567 2.904 -2.159 1.00 10.00 C ATOM 442 CE LYS C 15 5.494 2.549 -0.669 1.00 10.00 C ATOM 443 NZ LYS C 15 5.594 1.093 -0.455 1.00 10.00 N ATOM 0 H LYS C 15 2.243 7.296 -2.397 1.00 10.00 H new ATOM 0 HA LYS C 15 5.089 7.136 -1.981 1.00 10.00 H new ATOM 0 HB2 LYS C 15 4.206 5.031 -0.859 1.00 10.00 H new ATOM 0 HB3 LYS C 15 3.430 4.587 -2.366 1.00 10.00 H new ATOM 0 HG2 LYS C 15 5.730 4.608 -3.470 1.00 10.00 H new ATOM 0 HG3 LYS C 15 6.432 4.860 -1.885 1.00 10.00 H new ATOM 0 HD2 LYS C 15 4.714 2.464 -2.675 1.00 10.00 H new ATOM 0 HD3 LYS C 15 6.464 2.460 -2.591 1.00 10.00 H new ATOM 0 HE2 LYS C 15 6.299 3.053 -0.134 1.00 10.00 H new ATOM 0 HE3 LYS C 15 4.556 2.916 -0.252 1.00 10.00 H new ATOM 0 HZ1 LYS C 15 5.541 0.887 0.563 1.00 10.00 H new ATOM 0 HZ2 LYS C 15 4.811 0.615 -0.946 1.00 10.00 H new ATOM 0 HZ3 LYS C 15 6.500 0.748 -0.831 1.00 10.00 H new