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 Set 1.1: A 2 LYS NZ :NH3+ 150:sc= 0.204 (180deg=-0.442) USER MOD Set 1.2: A 5 SER OG : rot -43:sc= 1.31 USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 6 -8.081 -4.740 -2.417 1.00 0.00 C HETATM 2 O ACE A 6 -7.334 -5.338 -1.652 1.00 0.00 O HETATM 3 CH3 ACE A 6 -7.856 -4.790 -3.919 1.00 0.00 C HETATM 0 H1 ACE A 6 -8.732 -5.220 -4.404 1.00 0.00 H new HETATM 0 H2 ACE A 6 -7.691 -3.781 -4.296 1.00 0.00 H new HETATM 0 H3 ACE A 6 -6.983 -5.406 -4.136 1.00 0.00 H new ATOM 7 N SER A 5 -9.170 -4.010 -1.990 1.00 0.00 N ATOM 8 CA SER A 5 -9.499 -3.665 -0.577 1.00 0.00 C ATOM 9 C SER A 5 -8.833 -2.268 -0.245 1.00 0.00 C ATOM 10 O SER A 5 -9.265 -1.227 -0.736 1.00 0.00 O ATOM 11 CB SER A 5 -9.355 -4.689 0.563 1.00 0.00 C ATOM 12 OG SER A 5 -8.070 -5.131 0.991 1.00 0.00 O ATOM 0 H SER A 5 -9.856 -3.640 -2.648 1.00 0.00 H new ATOM 0 HA SER A 5 -10.589 -3.644 -0.581 1.00 0.00 H new ATOM 0 HB2 SER A 5 -9.856 -4.269 1.435 1.00 0.00 H new ATOM 0 HB3 SER A 5 -9.917 -5.576 0.269 1.00 0.00 H new ATOM 0 HG SER A 5 -7.508 -5.310 0.208 1.00 0.00 H new ATOM 18 N TYR A 4 -7.758 -2.248 0.620 1.00 0.00 N ATOM 19 CA TYR A 4 -7.105 -1.007 1.077 1.00 0.00 C ATOM 20 C TYR A 4 -5.825 -0.598 0.259 1.00 0.00 C ATOM 21 O TYR A 4 -5.302 -1.364 -0.547 1.00 0.00 O ATOM 22 CB TYR A 4 -6.706 -1.146 2.557 1.00 0.00 C ATOM 23 CG TYR A 4 -7.853 -1.512 3.492 1.00 0.00 C ATOM 24 CD1 TYR A 4 -8.894 -0.607 3.733 1.00 0.00 C ATOM 25 CD2 TYR A 4 -7.924 -2.768 4.103 1.00 0.00 C ATOM 26 CE1 TYR A 4 -9.974 -0.931 4.560 1.00 0.00 C ATOM 27 CE2 TYR A 4 -8.996 -3.110 4.931 1.00 0.00 C ATOM 28 CZ TYR A 4 -10.026 -2.193 5.162 1.00 0.00 C ATOM 29 OH TYR A 4 -11.050 -2.584 5.978 1.00 0.00 O ATOM 0 H TYR A 4 -7.339 -3.094 1.005 1.00 0.00 H new ATOM 0 HA TYR A 4 -7.843 -0.220 0.923 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -5.930 -1.907 2.640 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -6.268 -0.206 2.891 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -8.862 0.367 3.268 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -7.136 -3.486 3.932 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -10.762 -0.213 4.733 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -9.029 -4.085 5.394 1.00 0.00 H new ATOM 0 HH TYR A 4 -10.889 -3.499 6.289 1.00 0.00 H new ATOM 39 N VAL A 3 -5.315 0.669 0.506 1.00 0.00 N ATOM 40 CA VAL A 3 -4.066 1.098 -0.150 1.00 0.00 C ATOM 41 C VAL A 3 -2.873 0.360 0.584 1.00 0.00 C ATOM 42 O VAL A 3 -2.479 0.691 1.699 1.00 0.00 O ATOM 43 CB VAL A 3 -3.872 2.637 -0.220 1.00 0.00 C ATOM 44 CG1 VAL A 3 -3.962 3.414 1.112 1.00 0.00 C ATOM 45 CG2 VAL A 3 -2.563 3.012 -0.946 1.00 0.00 C ATOM 0 H VAL A 3 -5.741 1.359 1.124 1.00 0.00 H new ATOM 0 HA VAL A 3 -4.104 0.813 -1.201 1.00 0.00 H new ATOM 0 HB VAL A 3 -4.743 2.958 -0.792 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -3.809 4.477 0.924 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -4.946 3.262 1.556 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -3.195 3.052 1.797 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -2.461 4.097 -0.976 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -1.715 2.583 -0.412 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -2.587 2.622 -1.964 1.00 0.00 H new ATOM 55 N LYS A 2 -2.256 -0.683 -0.105 1.00 0.00 N ATOM 56 CA LYS A 2 -1.207 -1.525 0.509 1.00 0.00 C ATOM 57 C LYS A 2 0.182 -0.780 0.372 1.00 0.00 C ATOM 58 O LYS A 2 1.092 -1.254 -0.303 1.00 0.00 O ATOM 59 CB LYS A 2 -1.189 -2.921 -0.150 1.00 0.00 C ATOM 60 CG LYS A 2 -2.524 -3.702 -0.221 1.00 0.00 C ATOM 61 CD LYS A 2 -3.295 -3.815 1.104 1.00 0.00 C ATOM 62 CE LYS A 2 -4.556 -4.681 0.991 1.00 0.00 C ATOM 63 NZ LYS A 2 -5.241 -4.747 2.279 1.00 0.00 N ATOM 0 H LYS A 2 -2.482 -0.935 -1.067 1.00 0.00 H new ATOM 0 HA LYS A 2 -1.412 -1.680 1.568 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -0.813 -2.807 -1.167 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -0.469 -3.537 0.389 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -3.168 -3.220 -0.956 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -2.318 -4.707 -0.588 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -2.638 -4.236 1.865 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -3.575 -2.817 1.441 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -5.224 -4.266 0.237 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -4.288 -5.685 0.662 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -6.263 -4.863 2.123 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -4.880 -5.556 2.823 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -5.069 -3.869 2.809 1.00 0.00 H new ATOM 76 N ALA A 1 0.325 0.405 1.072 1.00 0.00 N ATOM 77 CA ALA A 1 1.562 1.182 1.004 1.00 0.00 C ATOM 78 C ALA A 1 1.749 2.143 2.215 1.00 0.00 C ATOM 79 O ALA A 1 2.709 2.871 2.368 1.00 0.00 O ATOM 80 CB ALA A 1 1.732 1.966 -0.313 1.00 0.00 C ATOM 81 OXT ALA A 1 0.765 2.154 3.154 1.00 0.00 O ATOM 0 H ALA A 1 -0.398 0.809 1.667 1.00 0.00 H new ATOM 0 HA ALA A 1 2.346 0.425 1.042 1.00 0.00 H new ATOM 0 HB1 ALA A 1 2.672 2.517 -0.289 1.00 0.00 H new ATOM 0 HB2 ALA A 1 1.740 1.270 -1.152 1.00 0.00 H new ATOM 0 HB3 ALA A 1 0.904 2.665 -0.430 1.00 0.00 H new TER 88 ALA A 1