USER MOD reduce.3.24.130724 H: found=0, std=0, add=44, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 44 hydrogens (3 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 2 LYS NZ :NH3+ -141:sc= 0.032 (180deg=0.00892) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 6 -9.187 -4.024 -1.585 1.00 0.00 C HETATM 2 O ACE A 6 -8.637 -4.545 -0.621 1.00 0.00 O HETATM 3 CH3 ACE A 6 -8.846 -4.450 -3.003 1.00 0.00 C HETATM 0 H1 ACE A 6 -9.742 -4.829 -3.495 1.00 0.00 H new HETATM 0 H2 ACE A 6 -8.462 -3.594 -3.558 1.00 0.00 H new HETATM 0 H3 ACE A 6 -8.089 -5.234 -2.975 1.00 0.00 H new ATOM 7 N SER A 5 -10.125 -3.025 -1.454 1.00 0.00 N ATOM 8 CA SER A 5 -10.592 -2.433 -0.177 1.00 0.00 C ATOM 9 C SER A 5 -9.573 -1.404 0.415 1.00 0.00 C ATOM 10 O SER A 5 -9.947 -0.299 0.800 1.00 0.00 O ATOM 11 CB SER A 5 -10.997 -3.350 0.995 1.00 0.00 C ATOM 12 OG SER A 5 -12.014 -4.300 0.727 1.00 0.00 O ATOM 0 H SER A 5 -10.581 -2.608 -2.265 1.00 0.00 H new ATOM 0 HA SER A 5 -11.519 -1.990 -0.542 1.00 0.00 H new ATOM 0 HB2 SER A 5 -10.110 -3.885 1.333 1.00 0.00 H new ATOM 0 HB3 SER A 5 -11.325 -2.722 1.823 1.00 0.00 H new ATOM 0 HG SER A 5 -12.190 -4.827 1.534 1.00 0.00 H new ATOM 18 N TYR A 4 -8.272 -1.830 0.497 1.00 0.00 N ATOM 19 CA TYR A 4 -7.184 -1.094 1.173 1.00 0.00 C ATOM 20 C TYR A 4 -6.018 -0.667 0.208 1.00 0.00 C ATOM 21 O TYR A 4 -5.785 -1.289 -0.826 1.00 0.00 O ATOM 22 CB TYR A 4 -6.556 -1.947 2.288 1.00 0.00 C ATOM 23 CG TYR A 4 -7.554 -2.516 3.287 1.00 0.00 C ATOM 24 CD1 TYR A 4 -8.315 -1.665 4.097 1.00 0.00 C ATOM 25 CD2 TYR A 4 -7.778 -3.892 3.385 1.00 0.00 C ATOM 26 CE1 TYR A 4 -9.274 -2.160 4.986 1.00 0.00 C ATOM 27 CE2 TYR A 4 -8.729 -4.405 4.270 1.00 0.00 C ATOM 28 CZ TYR A 4 -9.485 -3.541 5.072 1.00 0.00 C ATOM 29 OH TYR A 4 -10.405 -4.101 5.912 1.00 0.00 O ATOM 0 H TYR A 4 -7.960 -2.709 0.085 1.00 0.00 H new ATOM 0 HA TYR A 4 -7.659 -0.197 1.571 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -6.008 -2.771 1.832 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -5.829 -1.340 2.826 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -8.157 -0.598 4.034 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -7.207 -4.569 2.767 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -9.847 -1.482 5.601 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -8.882 -5.472 4.336 1.00 0.00 H new ATOM 0 HH TYR A 4 -10.389 -5.076 5.812 1.00 0.00 H new ATOM 39 N VAL A 3 -5.232 0.396 0.620 1.00 0.00 N ATOM 40 CA VAL A 3 -4.025 0.821 -0.121 1.00 0.00 C ATOM 41 C VAL A 3 -2.774 0.218 0.635 1.00 0.00 C ATOM 42 O VAL A 3 -2.413 0.629 1.736 1.00 0.00 O ATOM 43 CB VAL A 3 -3.918 2.355 -0.326 1.00 0.00 C ATOM 44 CG1 VAL A 3 -4.031 3.233 0.939 1.00 0.00 C ATOM 45 CG2 VAL A 3 -2.645 2.735 -1.110 1.00 0.00 C ATOM 0 H VAL A 3 -5.427 0.953 1.452 1.00 0.00 H new ATOM 0 HA VAL A 3 -4.078 0.436 -1.139 1.00 0.00 H new ATOM 0 HB VAL A 3 -4.812 2.583 -0.906 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -3.941 4.283 0.662 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -4.998 3.065 1.413 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -3.235 2.972 1.636 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -2.604 3.817 -1.234 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -1.766 2.399 -0.561 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -2.665 2.258 -2.090 1.00 0.00 H new ATOM 55 N LYS A 2 -2.075 -0.807 0.006 1.00 0.00 N ATOM 56 CA LYS A 2 -0.960 -1.518 0.667 1.00 0.00 C ATOM 57 C LYS A 2 0.365 -0.697 0.413 1.00 0.00 C ATOM 58 O LYS A 2 1.276 -1.157 -0.270 1.00 0.00 O ATOM 59 CB LYS A 2 -0.858 -2.979 0.178 1.00 0.00 C ATOM 60 CG LYS A 2 -2.096 -3.873 0.426 1.00 0.00 C ATOM 61 CD LYS A 2 -3.206 -3.807 -0.638 1.00 0.00 C ATOM 62 CE LYS A 2 -4.401 -4.722 -0.339 1.00 0.00 C ATOM 63 NZ LYS A 2 -5.407 -4.552 -1.384 1.00 0.00 N ATOM 0 H LYS A 2 -2.278 -1.135 -0.938 1.00 0.00 H new ATOM 0 HA LYS A 2 -1.135 -1.581 1.741 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -0.653 -2.968 -0.892 1.00 0.00 H new ATOM 0 HB3 LYS A 2 0.001 -3.443 0.662 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -1.761 -4.907 0.508 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -2.528 -3.601 1.389 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -3.558 -2.779 -0.720 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -2.786 -4.078 -1.606 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -4.077 -5.762 -0.295 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -4.826 -4.479 0.635 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -6.356 -4.572 -0.959 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -5.260 -3.640 -1.862 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -5.322 -5.323 -2.076 1.00 0.00 H new ATOM 76 N ALA A 1 0.446 0.546 1.017 1.00 0.00 N ATOM 77 CA ALA A 1 1.623 1.397 0.839 1.00 0.00 C ATOM 78 C ALA A 1 1.783 2.463 1.964 1.00 0.00 C ATOM 79 O ALA A 1 2.695 3.262 2.024 1.00 0.00 O ATOM 80 CB ALA A 1 1.692 2.082 -0.540 1.00 0.00 C ATOM 81 OXT ALA A 1 0.830 2.484 2.934 1.00 0.00 O ATOM 0 H ALA A 1 -0.283 0.945 1.609 1.00 0.00 H new ATOM 0 HA ALA A 1 2.459 0.701 0.904 1.00 0.00 H new ATOM 0 HB1 ALA A 1 2.591 2.695 -0.597 1.00 0.00 H new ATOM 0 HB2 ALA A 1 1.720 1.323 -1.322 1.00 0.00 H new ATOM 0 HB3 ALA A 1 0.813 2.712 -0.678 1.00 0.00 H new TER 88 ALA A 1