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+ -158:sc= 0.395 (180deg=0.186) 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 -8.783 -5.053 1.116 1.00 0.00 C HETATM 2 O ACE A 6 -8.141 -4.793 0.104 1.00 0.00 O HETATM 3 CH3 ACE A 6 -8.504 -6.320 1.906 1.00 0.00 C HETATM 0 H1 ACE A 6 -8.208 -6.058 2.922 1.00 0.00 H new HETATM 0 H2 ACE A 6 -9.404 -6.935 1.938 1.00 0.00 H new HETATM 0 H3 ACE A 6 -7.700 -6.878 1.426 1.00 0.00 H new ATOM 7 N SER A 5 -9.761 -4.217 1.609 1.00 0.00 N ATOM 8 CA SER A 5 -10.295 -3.068 0.831 1.00 0.00 C ATOM 9 C SER A 5 -9.387 -1.787 1.039 1.00 0.00 C ATOM 10 O SER A 5 -9.884 -0.722 1.397 1.00 0.00 O ATOM 11 CB SER A 5 -11.746 -2.738 1.216 1.00 0.00 C ATOM 12 OG SER A 5 -12.599 -3.865 1.079 1.00 0.00 O ATOM 0 H SER A 5 -10.183 -4.326 2.531 1.00 0.00 H new ATOM 0 HA SER A 5 -10.282 -3.359 -0.219 1.00 0.00 H new ATOM 0 HB2 SER A 5 -11.777 -2.383 2.246 1.00 0.00 H new ATOM 0 HB3 SER A 5 -12.113 -1.926 0.588 1.00 0.00 H new ATOM 0 HG SER A 5 -13.512 -3.617 1.334 1.00 0.00 H new ATOM 18 N TYR A 4 -8.034 -1.926 0.767 1.00 0.00 N ATOM 19 CA TYR A 4 -7.054 -0.946 1.284 1.00 0.00 C ATOM 20 C TYR A 4 -5.900 -0.602 0.277 1.00 0.00 C ATOM 21 O TYR A 4 -5.519 -1.411 -0.565 1.00 0.00 O ATOM 22 CB TYR A 4 -6.372 -1.456 2.566 1.00 0.00 C ATOM 23 CG TYR A 4 -7.339 -1.951 3.632 1.00 0.00 C ATOM 24 CD1 TYR A 4 -8.313 -1.100 4.167 1.00 0.00 C ATOM 25 CD2 TYR A 4 -7.336 -3.284 4.046 1.00 0.00 C ATOM 26 CE1 TYR A 4 -9.250 -1.566 5.089 1.00 0.00 C ATOM 27 CE2 TYR A 4 -8.257 -3.766 4.981 1.00 0.00 C ATOM 28 CZ TYR A 4 -9.221 -2.901 5.510 1.00 0.00 C ATOM 29 OH TYR A 4 -10.164 -3.303 6.413 1.00 0.00 O ATOM 0 H TYR A 4 -7.632 -2.683 0.214 1.00 0.00 H new ATOM 0 HA TYR A 4 -7.650 -0.051 1.466 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -5.691 -2.266 2.304 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -5.766 -0.653 2.986 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -8.339 -0.065 3.861 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -6.603 -3.961 3.633 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -10.001 -0.895 5.480 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -8.224 -4.799 5.293 1.00 0.00 H new ATOM 0 HH TYR A 4 -10.034 -4.252 6.621 1.00 0.00 H new ATOM 39 N VAL A 3 -5.279 0.629 0.430 1.00 0.00 N ATOM 40 CA VAL A 3 -4.041 0.928 -0.285 1.00 0.00 C ATOM 41 C VAL A 3 -2.852 0.181 0.450 1.00 0.00 C ATOM 42 O VAL A 3 -2.580 0.401 1.629 1.00 0.00 O ATOM 43 CB VAL A 3 -3.779 2.457 -0.352 1.00 0.00 C ATOM 44 CG1 VAL A 3 -4.673 3.133 -1.414 1.00 0.00 C ATOM 45 CG2 VAL A 3 -3.858 3.259 0.967 1.00 0.00 C ATOM 0 H VAL A 3 -5.625 1.381 1.025 1.00 0.00 H new ATOM 0 HA VAL A 3 -4.122 0.579 -1.314 1.00 0.00 H new ATOM 0 HB VAL A 3 -2.725 2.494 -0.627 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -4.466 4.203 -1.436 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -4.464 2.702 -2.393 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -5.721 2.972 -1.163 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -3.653 4.311 0.766 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -4.856 3.159 1.394 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -3.121 2.874 1.672 1.00 0.00 H new ATOM 55 N LYS A 2 -2.092 -0.723 -0.287 1.00 0.00 N ATOM 56 CA LYS A 2 -1.042 -1.546 0.361 1.00 0.00 C ATOM 57 C LYS A 2 0.300 -0.710 0.391 1.00 0.00 C ATOM 58 O LYS A 2 1.297 -1.091 -0.216 1.00 0.00 O ATOM 59 CB LYS A 2 -0.879 -2.908 -0.348 1.00 0.00 C ATOM 60 CG LYS A 2 -2.155 -3.760 -0.571 1.00 0.00 C ATOM 61 CD LYS A 2 -3.086 -3.896 0.651 1.00 0.00 C ATOM 62 CE LYS A 2 -4.264 -4.873 0.476 1.00 0.00 C ATOM 63 NZ LYS A 2 -5.049 -4.492 -0.693 1.00 0.00 N ATOM 0 H LYS A 2 -2.198 -0.879 -1.289 1.00 0.00 H new ATOM 0 HA LYS A 2 -1.330 -1.781 1.386 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -0.422 -2.727 -1.321 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -0.174 -3.505 0.230 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -2.724 -3.323 -1.392 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -1.853 -4.758 -0.888 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -2.492 -4.219 1.506 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -3.485 -2.911 0.894 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -3.891 -5.891 0.360 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -4.892 -4.864 1.367 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -6.009 -4.883 -0.609 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -5.102 -3.455 -0.753 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -4.597 -4.866 -1.552 1.00 0.00 H new ATOM 76 N ALA A 1 0.294 0.449 1.148 1.00 0.00 N ATOM 77 CA ALA A 1 1.476 1.312 1.214 1.00 0.00 C ATOM 78 C ALA A 1 1.396 2.251 2.425 1.00 0.00 C ATOM 79 O ALA A 1 0.393 2.524 3.051 1.00 0.00 O ATOM 80 CB ALA A 1 1.663 2.172 -0.058 1.00 0.00 C ATOM 81 OXT ALA A 1 2.577 2.858 2.702 1.00 0.00 O ATOM 0 H ALA A 1 -0.503 0.775 1.694 1.00 0.00 H new ATOM 0 HA ALA A 1 2.331 0.642 1.305 1.00 0.00 H new ATOM 0 HB1 ALA A 1 2.554 2.791 0.049 1.00 0.00 H new ATOM 0 HB2 ALA A 1 1.775 1.520 -0.925 1.00 0.00 H new ATOM 0 HB3 ALA A 1 0.792 2.812 -0.196 1.00 0.00 H new TER 88 ALA A 1