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= -4.17! (180deg=-4.59!) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot -46:sc= 1.09 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 6 -10.415 -2.535 -2.299 1.00 0.00 C HETATM 2 O ACE A 6 -9.867 -3.558 -1.908 1.00 0.00 O HETATM 3 CH3 ACE A 6 -10.559 -2.249 -3.785 1.00 0.00 C HETATM 0 H1 ACE A 6 -11.616 -2.160 -4.038 1.00 0.00 H new HETATM 0 H2 ACE A 6 -10.048 -1.317 -4.027 1.00 0.00 H new HETATM 0 H3 ACE A 6 -10.116 -3.064 -4.357 1.00 0.00 H new ATOM 7 N SER A 5 -10.948 -1.594 -1.445 1.00 0.00 N ATOM 8 CA SER A 5 -10.802 -1.570 0.040 1.00 0.00 C ATOM 9 C SER A 5 -9.557 -0.654 0.397 1.00 0.00 C ATOM 10 O SER A 5 -9.604 0.567 0.258 1.00 0.00 O ATOM 11 CB SER A 5 -10.850 -2.857 0.886 1.00 0.00 C ATOM 12 OG SER A 5 -9.779 -3.799 0.845 1.00 0.00 O ATOM 0 H SER A 5 -11.505 -0.813 -1.791 1.00 0.00 H new ATOM 0 HA SER A 5 -11.762 -1.169 0.364 1.00 0.00 H new ATOM 0 HB2 SER A 5 -10.969 -2.552 1.926 1.00 0.00 H new ATOM 0 HB3 SER A 5 -11.757 -3.391 0.605 1.00 0.00 H new ATOM 0 HG SER A 5 -9.527 -3.968 -0.087 1.00 0.00 H new ATOM 18 N TYR A 4 -8.418 -1.270 0.876 1.00 0.00 N ATOM 19 CA TYR A 4 -7.236 -0.544 1.394 1.00 0.00 C ATOM 20 C TYR A 4 -6.002 -0.655 0.423 1.00 0.00 C ATOM 21 O TYR A 4 -5.709 -1.708 -0.140 1.00 0.00 O ATOM 22 CB TYR A 4 -6.798 -1.092 2.759 1.00 0.00 C ATOM 23 CG TYR A 4 -7.878 -1.085 3.832 1.00 0.00 C ATOM 24 CD1 TYR A 4 -8.224 0.097 4.495 1.00 0.00 C ATOM 25 CD2 TYR A 4 -8.584 -2.250 4.155 1.00 0.00 C ATOM 26 CE1 TYR A 4 -9.235 0.129 5.461 1.00 0.00 C ATOM 27 CE2 TYR A 4 -9.597 -2.237 5.115 1.00 0.00 C ATOM 28 CZ TYR A 4 -9.927 -1.047 5.773 1.00 0.00 C ATOM 29 OH TYR A 4 -10.929 -1.094 6.701 1.00 0.00 O ATOM 0 H TYR A 4 -8.312 -2.284 0.906 1.00 0.00 H new ATOM 0 HA TYR A 4 -7.544 0.498 1.482 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -6.445 -2.115 2.627 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -5.950 -0.506 3.114 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -7.697 1.009 4.255 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -8.341 -3.175 3.653 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -9.480 1.054 5.962 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -10.128 -3.148 5.351 1.00 0.00 H new ATOM 0 HH TYR A 4 -11.276 -2.009 6.762 1.00 0.00 H new ATOM 39 N VAL A 3 -5.216 0.475 0.268 1.00 0.00 N ATOM 40 CA VAL A 3 -3.998 0.443 -0.539 1.00 0.00 C ATOM 41 C VAL A 3 -2.774 -0.175 0.239 1.00 0.00 C ATOM 42 O VAL A 3 -2.648 -0.061 1.457 1.00 0.00 O ATOM 43 CB VAL A 3 -3.621 1.880 -0.986 1.00 0.00 C ATOM 44 CG1 VAL A 3 -4.632 2.465 -1.997 1.00 0.00 C ATOM 45 CG2 VAL A 3 -3.350 2.897 0.145 1.00 0.00 C ATOM 0 H VAL A 3 -5.423 1.380 0.691 1.00 0.00 H new ATOM 0 HA VAL A 3 -4.210 -0.190 -1.401 1.00 0.00 H new ATOM 0 HB VAL A 3 -2.658 1.732 -1.474 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -4.324 3.472 -2.279 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -4.665 1.834 -2.885 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -5.622 2.503 -1.542 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -3.097 3.864 -0.289 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -4.241 2.999 0.764 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -2.520 2.546 0.759 1.00 0.00 H new ATOM 55 N LYS A 2 -1.807 -0.793 -0.540 1.00 0.00 N ATOM 56 CA LYS A 2 -0.687 -1.544 0.059 1.00 0.00 C ATOM 57 C LYS A 2 0.477 -0.519 0.352 1.00 0.00 C ATOM 58 O LYS A 2 1.536 -0.561 -0.269 1.00 0.00 O ATOM 59 CB LYS A 2 -0.253 -2.684 -0.885 1.00 0.00 C ATOM 60 CG LYS A 2 -1.296 -3.780 -1.214 1.00 0.00 C ATOM 61 CD LYS A 2 -2.605 -3.444 -1.970 1.00 0.00 C ATOM 62 CE LYS A 2 -2.522 -2.846 -3.386 1.00 0.00 C ATOM 63 NZ LYS A 2 -1.915 -1.515 -3.398 1.00 0.00 N ATOM 0 H LYS A 2 -1.801 -0.773 -1.560 1.00 0.00 H new ATOM 0 HA LYS A 2 -0.980 -2.016 0.997 1.00 0.00 H new ATOM 0 HB2 LYS A 2 0.072 -2.237 -1.824 1.00 0.00 H new ATOM 0 HB3 LYS A 2 0.618 -3.170 -0.446 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -0.781 -4.545 -1.795 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -1.584 -4.239 -0.268 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -3.191 -4.361 -2.035 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -3.171 -2.747 -1.352 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -1.942 -3.512 -4.025 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -3.524 -2.789 -3.812 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -1.959 -1.122 -4.360 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -2.432 -0.892 -2.745 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -0.922 -1.584 -3.098 1.00 0.00 H new ATOM 76 N ALA A 1 0.239 0.410 1.350 1.00 0.00 N ATOM 77 CA ALA A 1 1.218 1.449 1.667 1.00 0.00 C ATOM 78 C ALA A 1 1.052 2.034 3.102 1.00 0.00 C ATOM 79 O ALA A 1 1.765 2.897 3.574 1.00 0.00 O ATOM 80 CB ALA A 1 1.257 2.596 0.637 1.00 0.00 C ATOM 81 OXT ALA A 1 0.040 1.533 3.860 1.00 0.00 O ATOM 0 H ALA A 1 -0.608 0.437 1.918 1.00 0.00 H new ATOM 0 HA ALA A 1 2.174 0.928 1.621 1.00 0.00 H new ATOM 0 HB1 ALA A 1 2.006 3.329 0.937 1.00 0.00 H new ATOM 0 HB2 ALA A 1 1.514 2.196 -0.344 1.00 0.00 H new ATOM 0 HB3 ALA A 1 0.279 3.075 0.589 1.00 0.00 H new TER 88 ALA A 1