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+ -178:sc= 0.264 (180deg=0.262) 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 -8.820 -3.435 -2.652 1.00 0.00 C HETATM 2 O ACE A 6 -9.087 -4.026 -1.613 1.00 0.00 O HETATM 3 CH3 ACE A 6 -8.040 -4.119 -3.762 1.00 0.00 C HETATM 0 H1 ACE A 6 -8.643 -4.142 -4.670 1.00 0.00 H new HETATM 0 H2 ACE A 6 -7.119 -3.568 -3.952 1.00 0.00 H new HETATM 0 H3 ACE A 6 -7.798 -5.138 -3.462 1.00 0.00 H new ATOM 7 N SER A 5 -9.197 -2.131 -2.879 1.00 0.00 N ATOM 8 CA SER A 5 -9.909 -1.253 -1.918 1.00 0.00 C ATOM 9 C SER A 5 -8.934 -0.683 -0.838 1.00 0.00 C ATOM 10 O SER A 5 -8.817 0.525 -0.650 1.00 0.00 O ATOM 11 CB SER A 5 -11.145 -1.774 -1.158 1.00 0.00 C ATOM 12 OG SER A 5 -12.215 -2.249 -1.957 1.00 0.00 O ATOM 0 H SER A 5 -9.002 -1.662 -3.764 1.00 0.00 H new ATOM 0 HA SER A 5 -10.303 -0.516 -2.618 1.00 0.00 H new ATOM 0 HB2 SER A 5 -10.826 -2.580 -0.497 1.00 0.00 H new ATOM 0 HB3 SER A 5 -11.521 -0.971 -0.524 1.00 0.00 H new ATOM 0 HG SER A 5 -12.944 -2.556 -1.378 1.00 0.00 H new ATOM 18 N TYR A 4 -8.234 -1.623 -0.122 1.00 0.00 N ATOM 19 CA TYR A 4 -7.233 -1.269 0.888 1.00 0.00 C ATOM 20 C TYR A 4 -5.888 -0.789 0.220 1.00 0.00 C ATOM 21 O TYR A 4 -5.428 -1.328 -0.786 1.00 0.00 O ATOM 22 CB TYR A 4 -6.896 -2.454 1.801 1.00 0.00 C ATOM 23 CG TYR A 4 -8.081 -3.059 2.537 1.00 0.00 C ATOM 24 CD1 TYR A 4 -8.624 -2.434 3.666 1.00 0.00 C ATOM 25 CD2 TYR A 4 -8.685 -4.238 2.085 1.00 0.00 C ATOM 26 CE1 TYR A 4 -9.729 -2.973 4.327 1.00 0.00 C ATOM 27 CE2 TYR A 4 -9.795 -4.790 2.732 1.00 0.00 C ATOM 28 CZ TYR A 4 -10.322 -4.153 3.861 1.00 0.00 C ATOM 29 OH TYR A 4 -11.403 -4.631 4.546 1.00 0.00 O ATOM 0 H TYR A 4 -8.361 -2.628 -0.242 1.00 0.00 H new ATOM 0 HA TYR A 4 -7.675 -0.464 1.475 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -6.425 -3.233 1.201 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -6.160 -2.129 2.536 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -8.181 -1.520 4.032 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -8.283 -4.734 1.214 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -10.128 -2.479 5.200 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -10.242 -5.701 2.363 1.00 0.00 H new ATOM 0 HH TYR A 4 -11.722 -5.454 4.121 1.00 0.00 H new ATOM 39 N VAL A 3 -5.207 0.235 0.860 1.00 0.00 N ATOM 40 CA VAL A 3 -4.034 0.894 0.233 1.00 0.00 C ATOM 41 C VAL A 3 -2.757 0.313 0.954 1.00 0.00 C ATOM 42 O VAL A 3 -2.229 0.908 1.892 1.00 0.00 O ATOM 43 CB VAL A 3 -4.132 2.434 0.318 1.00 0.00 C ATOM 44 CG1 VAL A 3 -2.944 3.128 -0.376 1.00 0.00 C ATOM 45 CG2 VAL A 3 -5.451 2.978 -0.277 1.00 0.00 C ATOM 0 H VAL A 3 -5.455 0.599 1.780 1.00 0.00 H new ATOM 0 HA VAL A 3 -3.984 0.683 -0.835 1.00 0.00 H new ATOM 0 HB VAL A 3 -4.109 2.666 1.383 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -3.054 4.209 -0.292 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -2.014 2.820 0.101 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -2.923 2.847 -1.429 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -5.468 4.065 -0.192 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -5.520 2.695 -1.327 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -6.296 2.558 0.268 1.00 0.00 H new ATOM 55 N LYS A 2 -2.224 -0.875 0.466 1.00 0.00 N ATOM 56 CA LYS A 2 -0.999 -1.467 1.036 1.00 0.00 C ATOM 57 C LYS A 2 0.241 -0.724 0.394 1.00 0.00 C ATOM 58 O LYS A 2 0.989 -1.301 -0.391 1.00 0.00 O ATOM 59 CB LYS A 2 -0.950 -2.989 0.792 1.00 0.00 C ATOM 60 CG LYS A 2 -2.081 -3.832 1.422 1.00 0.00 C ATOM 61 CD LYS A 2 -3.465 -3.859 0.743 1.00 0.00 C ATOM 62 CE LYS A 2 -3.493 -4.326 -0.718 1.00 0.00 C ATOM 63 NZ LYS A 2 -4.877 -4.369 -1.184 1.00 0.00 N ATOM 0 H LYS A 2 -2.632 -1.409 -0.302 1.00 0.00 H new ATOM 0 HA LYS A 2 -0.982 -1.335 2.118 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -0.957 -3.161 -0.284 1.00 0.00 H new ATOM 0 HB3 LYS A 2 0.002 -3.363 1.168 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -1.727 -4.861 1.486 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -2.223 -3.479 2.444 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -4.119 -4.510 1.323 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -3.890 -2.856 0.790 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -2.909 -3.648 -1.340 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -3.037 -5.312 -0.806 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -4.903 -4.718 -2.163 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -5.429 -5.006 -0.575 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -5.286 -3.414 -1.146 1.00 0.00 H new ATOM 76 N ALA A 1 0.446 0.592 0.772 1.00 0.00 N ATOM 77 CA ALA A 1 1.529 1.382 0.180 1.00 0.00 C ATOM 78 C ALA A 1 1.829 2.622 1.033 1.00 0.00 C ATOM 79 O ALA A 1 1.094 3.105 1.870 1.00 0.00 O ATOM 80 CB ALA A 1 1.221 1.847 -1.262 1.00 0.00 C ATOM 81 OXT ALA A 1 2.997 3.223 0.700 1.00 0.00 O ATOM 0 H ALA A 1 -0.118 1.088 1.462 1.00 0.00 H new ATOM 0 HA ALA A 1 2.394 0.719 0.148 1.00 0.00 H new ATOM 0 HB1 ALA A 1 2.061 2.427 -1.645 1.00 0.00 H new ATOM 0 HB2 ALA A 1 1.061 0.977 -1.899 1.00 0.00 H new ATOM 0 HB3 ALA A 1 0.324 2.466 -1.261 1.00 0.00 H new TER 88 ALA A 1