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+ 175:sc= 0 (180deg=-0.0285) 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 -7.515 -4.278 -2.674 1.00 0.00 C HETATM 2 O ACE A 6 -7.170 -4.851 -1.646 1.00 0.00 O HETATM 3 CH3 ACE A 6 -6.732 -4.448 -3.964 1.00 0.00 C HETATM 0 H1 ACE A 6 -7.381 -4.871 -4.731 1.00 0.00 H new HETATM 0 H2 ACE A 6 -6.363 -3.478 -4.296 1.00 0.00 H new HETATM 0 H3 ACE A 6 -5.889 -5.118 -3.793 1.00 0.00 H new ATOM 7 N SER A 5 -8.609 -3.443 -2.725 1.00 0.00 N ATOM 8 CA SER A 5 -9.501 -3.110 -1.589 1.00 0.00 C ATOM 9 C SER A 5 -8.870 -2.049 -0.629 1.00 0.00 C ATOM 10 O SER A 5 -9.505 -1.059 -0.275 1.00 0.00 O ATOM 11 CB SER A 5 -10.047 -4.231 -0.682 1.00 0.00 C ATOM 12 OG SER A 5 -10.768 -5.266 -1.327 1.00 0.00 O ATOM 0 H SER A 5 -8.889 -2.978 -3.588 1.00 0.00 H new ATOM 0 HA SER A 5 -10.356 -2.751 -2.161 1.00 0.00 H new ATOM 0 HB2 SER A 5 -9.208 -4.679 -0.150 1.00 0.00 H new ATOM 0 HB3 SER A 5 -10.696 -3.779 0.068 1.00 0.00 H new ATOM 0 HG SER A 5 -11.065 -5.921 -0.662 1.00 0.00 H new ATOM 18 N TYR A 4 -7.594 -2.316 -0.201 1.00 0.00 N ATOM 19 CA TYR A 4 -6.861 -1.529 0.809 1.00 0.00 C ATOM 20 C TYR A 4 -5.679 -0.693 0.195 1.00 0.00 C ATOM 21 O TYR A 4 -5.055 -1.093 -0.786 1.00 0.00 O ATOM 22 CB TYR A 4 -6.256 -2.443 1.885 1.00 0.00 C ATOM 23 CG TYR A 4 -7.249 -3.378 2.560 1.00 0.00 C ATOM 24 CD1 TYR A 4 -8.231 -2.878 3.423 1.00 0.00 C ATOM 25 CD2 TYR A 4 -7.241 -4.753 2.300 1.00 0.00 C ATOM 26 CE1 TYR A 4 -9.179 -3.713 4.021 1.00 0.00 C ATOM 27 CE2 TYR A 4 -8.179 -5.602 2.890 1.00 0.00 C ATOM 28 CZ TYR A 4 -9.154 -5.086 3.752 1.00 0.00 C ATOM 29 OH TYR A 4 -10.046 -5.966 4.295 1.00 0.00 O ATOM 0 H TYR A 4 -7.051 -3.100 -0.563 1.00 0.00 H new ATOM 0 HA TYR A 4 -7.599 -0.850 1.235 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -5.466 -3.041 1.431 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -5.787 -1.822 2.648 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -8.257 -1.819 3.632 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -6.498 -5.164 1.633 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -9.925 -3.302 4.685 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -8.152 -6.661 2.681 1.00 0.00 H new ATOM 0 HH TYR A 4 -9.849 -6.871 3.974 1.00 0.00 H new ATOM 39 N VAL A 3 -5.322 0.471 0.860 1.00 0.00 N ATOM 40 CA VAL A 3 -4.177 1.298 0.410 1.00 0.00 C ATOM 41 C VAL A 3 -2.877 0.672 1.041 1.00 0.00 C ATOM 42 O VAL A 3 -2.240 1.223 1.933 1.00 0.00 O ATOM 43 CB VAL A 3 -4.386 2.816 0.661 1.00 0.00 C ATOM 44 CG1 VAL A 3 -4.665 3.246 2.118 1.00 0.00 C ATOM 45 CG2 VAL A 3 -3.249 3.675 0.068 1.00 0.00 C ATOM 0 H VAL A 3 -5.807 0.831 1.682 1.00 0.00 H new ATOM 0 HA VAL A 3 -4.075 1.270 -0.675 1.00 0.00 H new ATOM 0 HB VAL A 3 -5.316 3.008 0.126 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -4.792 4.328 2.160 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -5.574 2.760 2.473 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -3.826 2.954 2.750 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -3.444 4.728 0.272 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -2.301 3.387 0.522 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -3.198 3.517 -1.009 1.00 0.00 H new ATOM 55 N LYS A 2 -2.476 -0.543 0.507 1.00 0.00 N ATOM 56 CA LYS A 2 -1.366 -1.342 1.066 1.00 0.00 C ATOM 57 C LYS A 2 -0.009 -0.895 0.406 1.00 0.00 C ATOM 58 O LYS A 2 0.711 -1.701 -0.178 1.00 0.00 O ATOM 59 CB LYS A 2 -1.711 -2.834 0.897 1.00 0.00 C ATOM 60 CG LYS A 2 -1.920 -3.356 -0.550 1.00 0.00 C ATOM 61 CD LYS A 2 -3.081 -4.365 -0.638 1.00 0.00 C ATOM 62 CE LYS A 2 -3.331 -4.972 -2.025 1.00 0.00 C ATOM 63 NZ LYS A 2 -2.194 -5.796 -2.423 1.00 0.00 N ATOM 0 H LYS A 2 -2.919 -0.969 -0.307 1.00 0.00 H new ATOM 0 HA LYS A 2 -1.233 -1.173 2.135 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -0.913 -3.419 1.355 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -2.620 -3.036 1.463 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -2.120 -2.515 -1.213 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -1.002 -3.828 -0.901 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -2.887 -5.176 0.064 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -3.994 -3.870 -0.308 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -4.239 -5.575 -2.009 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -3.488 -4.178 -2.755 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -2.407 -6.270 -3.324 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -1.353 -5.195 -2.539 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -2.010 -6.511 -1.691 1.00 0.00 H new ATOM 76 N ALA A 1 0.340 0.436 0.557 1.00 0.00 N ATOM 77 CA ALA A 1 1.579 0.959 -0.023 1.00 0.00 C ATOM 78 C ALA A 1 1.971 2.286 0.640 1.00 0.00 C ATOM 79 O ALA A 1 1.239 2.999 1.294 1.00 0.00 O ATOM 80 CB ALA A 1 1.476 1.186 -1.549 1.00 0.00 C ATOM 81 OXT ALA A 1 3.239 2.668 0.351 1.00 0.00 O ATOM 0 H ALA A 1 -0.218 1.123 1.063 1.00 0.00 H new ATOM 0 HA ALA A 1 2.340 0.201 0.161 1.00 0.00 H new ATOM 0 HB1 ALA A 1 2.423 1.574 -1.924 1.00 0.00 H new ATOM 0 HB2 ALA A 1 1.250 0.241 -2.043 1.00 0.00 H new ATOM 0 HB3 ALA A 1 0.682 1.903 -1.757 1.00 0.00 H new TER 88 ALA A 1