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+ 151:sc= 0.121 (180deg=-0.336) USER MOD Set 1.2: A 5 SER OG : rot -44:sc= 1.23 USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 6 -7.830 -4.893 -2.378 1.00 0.00 C HETATM 2 O ACE A 6 -7.181 -5.494 -1.531 1.00 0.00 O HETATM 3 CH3 ACE A 6 -7.463 -4.988 -3.851 1.00 0.00 C HETATM 0 H1 ACE A 6 -8.303 -5.402 -4.409 1.00 0.00 H new HETATM 0 H2 ACE A 6 -7.229 -3.994 -4.232 1.00 0.00 H new HETATM 0 H3 ACE A 6 -6.594 -5.636 -3.968 1.00 0.00 H new ATOM 7 N SER A 5 -8.928 -4.117 -2.076 1.00 0.00 N ATOM 8 CA SER A 5 -9.379 -3.717 -0.711 1.00 0.00 C ATOM 9 C SER A 5 -8.725 -2.316 -0.371 1.00 0.00 C ATOM 10 O SER A 5 -9.089 -1.289 -0.941 1.00 0.00 O ATOM 11 CB SER A 5 -9.350 -4.699 0.474 1.00 0.00 C ATOM 12 OG SER A 5 -8.113 -5.137 1.031 1.00 0.00 O ATOM 0 H SER A 5 -9.536 -3.746 -2.806 1.00 0.00 H new ATOM 0 HA SER A 5 -10.464 -3.686 -0.814 1.00 0.00 H new ATOM 0 HB2 SER A 5 -9.921 -4.242 1.282 1.00 0.00 H new ATOM 0 HB3 SER A 5 -9.895 -5.591 0.164 1.00 0.00 H new ATOM 0 HG SER A 5 -7.492 -5.367 0.309 1.00 0.00 H new ATOM 18 N TYR A 4 -7.739 -2.275 0.594 1.00 0.00 N ATOM 19 CA TYR A 4 -7.113 -1.023 1.055 1.00 0.00 C ATOM 20 C TYR A 4 -5.813 -0.612 0.271 1.00 0.00 C ATOM 21 O TYR A 4 -5.266 -1.376 -0.520 1.00 0.00 O ATOM 22 CB TYR A 4 -6.757 -1.144 2.547 1.00 0.00 C ATOM 23 CG TYR A 4 -7.925 -1.520 3.452 1.00 0.00 C ATOM 24 CD1 TYR A 4 -8.986 -0.629 3.658 1.00 0.00 C ATOM 25 CD2 TYR A 4 -7.995 -2.774 4.067 1.00 0.00 C ATOM 26 CE1 TYR A 4 -10.076 -0.978 4.455 1.00 0.00 C ATOM 27 CE2 TYR A 4 -9.081 -3.142 4.869 1.00 0.00 C ATOM 28 CZ TYR A 4 -10.130 -2.237 5.064 1.00 0.00 C ATOM 29 OH TYR A 4 -11.224 -2.524 5.830 1.00 0.00 O ATOM 0 H TYR A 4 -7.375 -3.109 1.055 1.00 0.00 H new ATOM 0 HA TYR A 4 -7.853 -0.244 0.870 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -5.972 -1.892 2.660 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -6.343 -0.194 2.886 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -8.960 0.345 3.192 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -7.189 -3.477 3.919 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -10.882 -0.274 4.603 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -9.109 -4.117 5.334 1.00 0.00 H new ATOM 0 HH TYR A 4 -11.139 -3.430 6.195 1.00 0.00 H new ATOM 39 N VAL A 3 -5.312 0.655 0.532 1.00 0.00 N ATOM 40 CA VAL A 3 -4.087 1.123 -0.140 1.00 0.00 C ATOM 41 C VAL A 3 -2.876 0.391 0.575 1.00 0.00 C ATOM 42 O VAL A 3 -2.450 0.765 1.666 1.00 0.00 O ATOM 43 CB VAL A 3 -3.922 2.658 -0.084 1.00 0.00 C ATOM 44 CG1 VAL A 3 -2.626 3.119 -0.778 1.00 0.00 C ATOM 45 CG2 VAL A 3 -5.126 3.407 -0.698 1.00 0.00 C ATOM 0 H VAL A 3 -5.733 1.324 1.177 1.00 0.00 H new ATOM 0 HA VAL A 3 -4.131 0.882 -1.202 1.00 0.00 H new ATOM 0 HB VAL A 3 -3.868 2.909 0.975 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -2.547 4.204 -0.717 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -1.767 2.664 -0.284 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -2.646 2.815 -1.825 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -4.958 4.482 -0.632 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -5.238 3.120 -1.744 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -6.033 3.148 -0.152 1.00 0.00 H new ATOM 55 N LYS A 2 -2.283 -0.676 -0.098 1.00 0.00 N ATOM 56 CA LYS A 2 -1.235 -1.515 0.521 1.00 0.00 C ATOM 57 C LYS A 2 0.160 -0.785 0.363 1.00 0.00 C ATOM 58 O LYS A 2 1.052 -1.262 -0.332 1.00 0.00 O ATOM 59 CB LYS A 2 -1.226 -2.921 -0.117 1.00 0.00 C ATOM 60 CG LYS A 2 -2.559 -3.705 -0.165 1.00 0.00 C ATOM 61 CD LYS A 2 -3.315 -3.813 1.168 1.00 0.00 C ATOM 62 CE LYS A 2 -4.573 -4.687 1.070 1.00 0.00 C ATOM 63 NZ LYS A 2 -5.245 -4.759 2.364 1.00 0.00 N ATOM 0 H LYS A 2 -2.527 -0.949 -1.050 1.00 0.00 H new ATOM 0 HA LYS A 2 -1.439 -1.650 1.583 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -0.860 -2.822 -1.139 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -0.500 -3.529 0.424 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -3.213 -3.229 -0.895 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -2.354 -4.712 -0.529 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -2.649 -4.226 1.925 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -3.597 -2.815 1.502 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -5.252 -4.276 0.323 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -4.302 -5.689 0.737 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -6.265 -4.898 2.218 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -4.862 -5.557 2.910 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -5.088 -3.874 2.887 1.00 0.00 H new ATOM 76 N ALA A 1 0.339 0.387 1.079 1.00 0.00 N ATOM 77 CA ALA A 1 1.598 1.149 1.031 1.00 0.00 C ATOM 78 C ALA A 1 2.675 0.668 2.051 1.00 0.00 C ATOM 79 O ALA A 1 3.763 1.194 2.184 1.00 0.00 O ATOM 80 CB ALA A 1 1.332 2.657 1.186 1.00 0.00 C ATOM 81 OXT ALA A 1 2.370 -0.403 2.829 1.00 0.00 O ATOM 0 H ALA A 1 -0.376 0.798 1.680 1.00 0.00 H new ATOM 0 HA ALA A 1 2.020 0.956 0.045 1.00 0.00 H new ATOM 0 HB1 ALA A 1 2.277 3.199 1.147 1.00 0.00 H new ATOM 0 HB2 ALA A 1 0.685 2.997 0.377 1.00 0.00 H new ATOM 0 HB3 ALA A 1 0.845 2.844 2.143 1.00 0.00 H new TER 88 ALA A 1