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+ 168:sc=-0.00747 (180deg=-0.158) 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 -7.374 -4.946 -1.102 1.00 0.00 C HETATM 2 O ACE A 6 -7.730 -5.098 0.061 1.00 0.00 O HETATM 3 CH3 ACE A 6 -6.185 -5.708 -1.662 1.00 0.00 C HETATM 0 H1 ACE A 6 -6.509 -6.321 -2.503 1.00 0.00 H new HETATM 0 H2 ACE A 6 -5.426 -5.002 -1.999 1.00 0.00 H new HETATM 0 H3 ACE A 6 -5.765 -6.349 -0.886 1.00 0.00 H new ATOM 7 N SER A 5 -8.008 -4.079 -1.964 1.00 0.00 N ATOM 8 CA SER A 5 -9.129 -3.169 -1.616 1.00 0.00 C ATOM 9 C SER A 5 -8.608 -1.894 -0.876 1.00 0.00 C ATOM 10 O SER A 5 -8.854 -0.765 -1.291 1.00 0.00 O ATOM 11 CB SER A 5 -10.326 -3.691 -0.798 1.00 0.00 C ATOM 12 OG SER A 5 -11.015 -4.803 -1.342 1.00 0.00 O ATOM 0 H SER A 5 -7.736 -4.002 -2.944 1.00 0.00 H new ATOM 0 HA SER A 5 -9.532 -2.993 -2.613 1.00 0.00 H new ATOM 0 HB2 SER A 5 -9.970 -3.961 0.196 1.00 0.00 H new ATOM 0 HB3 SER A 5 -11.037 -2.875 -0.672 1.00 0.00 H new ATOM 0 HG SER A 5 -11.752 -5.054 -0.747 1.00 0.00 H new ATOM 18 N TYR A 4 -7.867 -2.134 0.258 1.00 0.00 N ATOM 19 CA TYR A 4 -7.154 -1.082 0.982 1.00 0.00 C ATOM 20 C TYR A 4 -5.810 -0.652 0.286 1.00 0.00 C ATOM 21 O TYR A 4 -5.222 -1.397 -0.496 1.00 0.00 O ATOM 22 CB TYR A 4 -6.800 -1.533 2.408 1.00 0.00 C ATOM 23 CG TYR A 4 -7.981 -1.985 3.255 1.00 0.00 C ATOM 24 CD1 TYR A 4 -8.806 -1.050 3.891 1.00 0.00 C ATOM 25 CD2 TYR A 4 -8.299 -3.341 3.390 1.00 0.00 C ATOM 26 CE1 TYR A 4 -9.908 -1.456 4.646 1.00 0.00 C ATOM 27 CE2 TYR A 4 -9.400 -3.766 4.139 1.00 0.00 C ATOM 28 CZ TYR A 4 -10.212 -2.817 4.771 1.00 0.00 C ATOM 29 OH TYR A 4 -11.304 -3.155 5.519 1.00 0.00 O ATOM 0 H TYR A 4 -7.763 -3.060 0.672 1.00 0.00 H new ATOM 0 HA TYR A 4 -7.839 -0.234 0.993 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -6.083 -2.352 2.346 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -6.300 -0.710 2.919 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -8.586 0.003 3.796 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -7.678 -4.078 2.903 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -10.527 -0.719 5.135 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -9.623 -4.819 4.229 1.00 0.00 H new ATOM 0 HH TYR A 4 -11.407 -4.130 5.526 1.00 0.00 H new ATOM 39 N VAL A 3 -5.298 0.587 0.638 1.00 0.00 N ATOM 40 CA VAL A 3 -4.070 1.097 -0.002 1.00 0.00 C ATOM 41 C VAL A 3 -2.856 0.379 0.719 1.00 0.00 C ATOM 42 O VAL A 3 -2.398 0.793 1.781 1.00 0.00 O ATOM 43 CB VAL A 3 -3.949 2.636 0.077 1.00 0.00 C ATOM 44 CG1 VAL A 3 -2.649 3.148 -0.575 1.00 0.00 C ATOM 45 CG2 VAL A 3 -5.155 3.358 -0.565 1.00 0.00 C ATOM 0 H VAL A 3 -5.712 1.209 1.332 1.00 0.00 H new ATOM 0 HA VAL A 3 -4.084 0.874 -1.069 1.00 0.00 H new ATOM 0 HB VAL A 3 -3.930 2.871 1.141 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -2.606 4.234 -0.496 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -1.790 2.713 -0.064 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -2.631 2.859 -1.626 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -5.020 4.436 -0.482 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -5.227 3.081 -1.617 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -6.070 3.067 -0.049 1.00 0.00 H new ATOM 55 N LYS A 2 -2.297 -0.725 0.080 1.00 0.00 N ATOM 56 CA LYS A 2 -1.199 -1.512 0.680 1.00 0.00 C ATOM 57 C LYS A 2 0.168 -0.780 0.367 1.00 0.00 C ATOM 58 O LYS A 2 1.018 -1.306 -0.348 1.00 0.00 O ATOM 59 CB LYS A 2 -1.218 -2.962 0.149 1.00 0.00 C ATOM 60 CG LYS A 2 -2.536 -3.765 0.277 1.00 0.00 C ATOM 61 CD LYS A 2 -3.183 -3.728 1.675 1.00 0.00 C ATOM 62 CE LYS A 2 -4.412 -4.635 1.847 1.00 0.00 C ATOM 63 NZ LYS A 2 -4.045 -6.036 1.662 1.00 0.00 N ATOM 0 H LYS A 2 -2.601 -1.063 -0.833 1.00 0.00 H new ATOM 0 HA LYS A 2 -1.323 -1.576 1.761 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -0.944 -2.935 -0.906 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -0.436 -3.518 0.667 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -3.252 -3.380 -0.449 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -2.339 -4.804 0.011 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -2.434 -4.013 2.413 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -3.474 -2.701 1.897 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -4.840 -4.493 2.840 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -5.181 -4.356 1.126 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -4.827 -6.644 1.977 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -3.852 -6.214 0.656 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -3.194 -6.249 2.221 1.00 0.00 H new ATOM 76 N ALA A 1 0.369 0.456 0.956 1.00 0.00 N ATOM 77 CA ALA A 1 1.589 1.224 0.694 1.00 0.00 C ATOM 78 C ALA A 1 1.790 2.310 1.761 1.00 0.00 C ATOM 79 O ALA A 1 0.938 2.735 2.514 1.00 0.00 O ATOM 80 CB ALA A 1 1.592 1.901 -0.696 1.00 0.00 C ATOM 81 OXT ALA A 1 3.032 2.852 1.736 1.00 0.00 O ATOM 0 H ALA A 1 -0.291 0.905 1.591 1.00 0.00 H new ATOM 0 HA ALA A 1 2.404 0.501 0.724 1.00 0.00 H new ATOM 0 HB1 ALA A 1 2.522 2.454 -0.829 1.00 0.00 H new ATOM 0 HB2 ALA A 1 1.508 1.140 -1.472 1.00 0.00 H new ATOM 0 HB3 ALA A 1 0.748 2.587 -0.768 1.00 0.00 H new TER 88 ALA A 1