USER MOD reduce.3.24.130724 H: found=0, std=0, add=44, rem=0, adj=2 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+ 180:sc= 0 (180deg=0) 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 -7.171 -5.485 0.302 1.00 0.00 C HETATM 2 O ACE A 6 -6.914 -5.264 1.480 1.00 0.00 O HETATM 3 CH3 ACE A 6 -6.257 -6.354 -0.545 1.00 0.00 C HETATM 0 H1 ACE A 6 -6.814 -7.215 -0.915 1.00 0.00 H new HETATM 0 H2 ACE A 6 -5.883 -5.774 -1.389 1.00 0.00 H new HETATM 0 H3 ACE A 6 -5.418 -6.697 0.060 1.00 0.00 H new ATOM 7 N SER A 5 -8.277 -4.961 -0.327 1.00 0.00 N ATOM 8 CA SER A 5 -9.283 -4.060 0.288 1.00 0.00 C ATOM 9 C SER A 5 -8.803 -2.573 0.366 1.00 0.00 C ATOM 10 O SER A 5 -9.562 -1.654 0.068 1.00 0.00 O ATOM 11 CB SER A 5 -9.849 -4.387 1.685 1.00 0.00 C ATOM 12 OG SER A 5 -10.438 -5.666 1.843 1.00 0.00 O ATOM 0 H SER A 5 -8.487 -5.168 -1.303 1.00 0.00 H new ATOM 0 HA SER A 5 -10.093 -4.232 -0.421 1.00 0.00 H new ATOM 0 HB2 SER A 5 -9.042 -4.290 2.412 1.00 0.00 H new ATOM 0 HB3 SER A 5 -10.596 -3.634 1.936 1.00 0.00 H new ATOM 0 HG SER A 5 -10.760 -5.766 2.763 1.00 0.00 H new ATOM 18 N TYR A 4 -7.521 -2.373 0.814 1.00 0.00 N ATOM 19 CA TYR A 4 -6.955 -1.055 1.172 1.00 0.00 C ATOM 20 C TYR A 4 -5.792 -0.563 0.235 1.00 0.00 C ATOM 21 O TYR A 4 -5.295 -1.303 -0.610 1.00 0.00 O ATOM 22 CB TYR A 4 -6.416 -1.099 2.613 1.00 0.00 C ATOM 23 CG TYR A 4 -7.413 -1.608 3.646 1.00 0.00 C ATOM 24 CD1 TYR A 4 -8.652 -0.978 3.813 1.00 0.00 C ATOM 25 CD2 TYR A 4 -7.144 -2.741 4.418 1.00 0.00 C ATOM 26 CE1 TYR A 4 -9.605 -1.456 4.716 1.00 0.00 C ATOM 27 CE2 TYR A 4 -8.082 -3.231 5.330 1.00 0.00 C ATOM 28 CZ TYR A 4 -9.320 -2.595 5.479 1.00 0.00 C ATOM 29 OH TYR A 4 -10.199 -3.126 6.379 1.00 0.00 O ATOM 0 H TYR A 4 -6.857 -3.138 0.933 1.00 0.00 H new ATOM 0 HA TYR A 4 -7.777 -0.349 1.058 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -5.531 -1.735 2.637 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -6.096 -0.097 2.898 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -8.877 -0.099 3.228 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -6.196 -3.246 4.308 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -10.554 -0.951 4.825 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -7.851 -4.104 5.922 1.00 0.00 H new ATOM 0 HH TYR A 4 -9.800 -3.917 6.799 1.00 0.00 H new ATOM 39 N VAL A 3 -5.337 0.733 0.437 1.00 0.00 N ATOM 40 CA VAL A 3 -4.102 1.187 -0.221 1.00 0.00 C ATOM 41 C VAL A 3 -2.915 0.414 0.492 1.00 0.00 C ATOM 42 O VAL A 3 -2.557 0.703 1.633 1.00 0.00 O ATOM 43 CB VAL A 3 -3.897 2.714 -0.112 1.00 0.00 C ATOM 44 CG1 VAL A 3 -2.575 3.162 -0.761 1.00 0.00 C ATOM 45 CG2 VAL A 3 -5.074 3.511 -0.715 1.00 0.00 C ATOM 0 H VAL A 3 -5.799 1.428 1.023 1.00 0.00 H new ATOM 0 HA VAL A 3 -4.148 0.974 -1.289 1.00 0.00 H new ATOM 0 HB VAL A 3 -3.853 2.933 0.955 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -2.469 4.242 -0.663 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -1.740 2.669 -0.263 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -2.578 2.892 -1.817 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -4.881 4.579 -0.613 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -5.180 3.261 -1.771 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -5.994 3.257 -0.188 1.00 0.00 H new ATOM 55 N LYS A 2 -2.269 -0.595 -0.221 1.00 0.00 N ATOM 56 CA LYS A 2 -1.294 -1.500 0.434 1.00 0.00 C ATOM 57 C LYS A 2 0.129 -0.812 0.390 1.00 0.00 C ATOM 58 O LYS A 2 1.049 -1.297 -0.263 1.00 0.00 O ATOM 59 CB LYS A 2 -1.294 -2.895 -0.229 1.00 0.00 C ATOM 60 CG LYS A 2 -2.655 -3.618 -0.381 1.00 0.00 C ATOM 61 CD LYS A 2 -3.524 -3.755 0.882 1.00 0.00 C ATOM 62 CE LYS A 2 -2.971 -4.667 1.982 1.00 0.00 C ATOM 63 NZ LYS A 2 -3.928 -4.716 3.084 1.00 0.00 N ATOM 0 H LYS A 2 -2.416 -0.778 -1.214 1.00 0.00 H new ATOM 0 HA LYS A 2 -1.575 -1.665 1.474 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -0.854 -2.795 -1.221 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -0.633 -3.541 0.349 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -3.237 -3.088 -1.135 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -2.465 -4.618 -0.770 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -3.676 -2.761 1.304 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -4.504 -4.129 0.586 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -2.798 -5.669 1.589 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -2.010 -4.292 2.334 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -3.560 -5.333 3.836 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -4.071 -3.758 3.462 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -4.835 -5.092 2.740 1.00 0.00 H new ATOM 76 N ALA A 1 0.283 0.340 1.141 1.00 0.00 N ATOM 77 CA ALA A 1 1.551 1.069 1.162 1.00 0.00 C ATOM 78 C ALA A 1 1.727 1.959 2.428 1.00 0.00 C ATOM 79 O ALA A 1 2.706 2.641 2.653 1.00 0.00 O ATOM 80 CB ALA A 1 1.802 1.908 -0.107 1.00 0.00 C ATOM 81 OXT ALA A 1 0.709 1.958 3.330 1.00 0.00 O ATOM 0 H ALA A 1 -0.452 0.751 1.716 1.00 0.00 H new ATOM 0 HA ALA A 1 2.305 0.282 1.193 1.00 0.00 H new ATOM 0 HB1 ALA A 1 2.760 2.420 -0.021 1.00 0.00 H new ATOM 0 HB2 ALA A 1 1.818 1.254 -0.979 1.00 0.00 H new ATOM 0 HB3 ALA A 1 1.006 2.644 -0.220 1.00 0.00 H new TER 88 ALA A 1