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+ -160:sc= -0.0788 (180deg=-0.611) 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 -6.922 -4.682 -2.010 1.00 0.00 C HETATM 2 O ACE A 6 -7.137 -5.079 -0.870 1.00 0.00 O HETATM 3 CH3 ACE A 6 -5.723 -5.180 -2.798 1.00 0.00 C HETATM 0 H1 ACE A 6 -6.065 -5.672 -3.709 1.00 0.00 H new HETATM 0 H2 ACE A 6 -5.083 -4.337 -3.059 1.00 0.00 H new HETATM 0 H3 ACE A 6 -5.159 -5.890 -2.193 1.00 0.00 H new ATOM 7 N SER A 5 -7.733 -3.767 -2.641 1.00 0.00 N ATOM 8 CA SER A 5 -8.920 -3.098 -2.052 1.00 0.00 C ATOM 9 C SER A 5 -8.495 -1.935 -1.096 1.00 0.00 C ATOM 10 O SER A 5 -8.891 -0.786 -1.267 1.00 0.00 O ATOM 11 CB SER A 5 -9.978 -3.924 -1.294 1.00 0.00 C ATOM 12 OG SER A 5 -10.581 -4.982 -2.020 1.00 0.00 O ATOM 0 H SER A 5 -7.562 -3.475 -3.603 1.00 0.00 H new ATOM 0 HA SER A 5 -9.419 -2.783 -2.968 1.00 0.00 H new ATOM 0 HB2 SER A 5 -9.512 -4.342 -0.402 1.00 0.00 H new ATOM 0 HB3 SER A 5 -10.764 -3.248 -0.956 1.00 0.00 H new ATOM 0 HG SER A 5 -11.232 -5.441 -1.449 1.00 0.00 H new ATOM 18 N TYR A 4 -7.661 -2.298 -0.066 1.00 0.00 N ATOM 19 CA TYR A 4 -7.026 -1.339 0.838 1.00 0.00 C ATOM 20 C TYR A 4 -5.729 -0.686 0.232 1.00 0.00 C ATOM 21 O TYR A 4 -5.086 -1.245 -0.656 1.00 0.00 O ATOM 22 CB TYR A 4 -6.621 -2.017 2.156 1.00 0.00 C ATOM 23 CG TYR A 4 -7.756 -2.691 2.914 1.00 0.00 C ATOM 24 CD1 TYR A 4 -8.634 -1.943 3.707 1.00 0.00 C ATOM 25 CD2 TYR A 4 -7.975 -4.069 2.812 1.00 0.00 C ATOM 26 CE1 TYR A 4 -9.691 -2.553 4.384 1.00 0.00 C ATOM 27 CE2 TYR A 4 -9.030 -4.697 3.481 1.00 0.00 C ATOM 28 CZ TYR A 4 -9.895 -3.934 4.273 1.00 0.00 C ATOM 29 OH TYR A 4 -10.948 -4.474 4.956 1.00 0.00 O ATOM 0 H TYR A 4 -7.425 -3.269 0.141 1.00 0.00 H new ATOM 0 HA TYR A 4 -7.772 -0.561 1.004 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -5.855 -2.763 1.942 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -6.165 -1.270 2.805 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -8.491 -0.876 3.796 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -7.312 -4.663 2.201 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -10.354 -1.958 4.995 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -9.176 -5.763 3.387 1.00 0.00 H new ATOM 0 HH TYR A 4 -10.981 -5.440 4.795 1.00 0.00 H new ATOM 39 N VAL A 3 -5.317 0.518 0.786 1.00 0.00 N ATOM 40 CA VAL A 3 -4.131 1.235 0.264 1.00 0.00 C ATOM 41 C VAL A 3 -2.859 0.591 0.938 1.00 0.00 C ATOM 42 O VAL A 3 -2.267 1.113 1.878 1.00 0.00 O ATOM 43 CB VAL A 3 -4.239 2.779 0.396 1.00 0.00 C ATOM 44 CG1 VAL A 3 -4.500 3.343 1.810 1.00 0.00 C ATOM 45 CG2 VAL A 3 -3.036 3.504 -0.245 1.00 0.00 C ATOM 0 H VAL A 3 -5.785 0.980 1.566 1.00 0.00 H new ATOM 0 HA VAL A 3 -4.051 1.108 -0.816 1.00 0.00 H new ATOM 0 HB VAL A 3 -5.151 2.993 -0.161 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -4.553 4.431 1.764 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -5.442 2.949 2.191 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -3.688 3.048 2.475 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -3.156 4.581 -0.128 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -2.116 3.186 0.245 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -2.986 3.258 -1.306 1.00 0.00 H new ATOM 55 N LYS A 2 -2.422 -0.603 0.382 1.00 0.00 N ATOM 56 CA LYS A 2 -1.321 -1.404 0.962 1.00 0.00 C ATOM 57 C LYS A 2 0.041 -0.860 0.384 1.00 0.00 C ATOM 58 O LYS A 2 0.760 -1.564 -0.320 1.00 0.00 O ATOM 59 CB LYS A 2 -1.569 -2.888 0.634 1.00 0.00 C ATOM 60 CG LYS A 2 -2.839 -3.480 1.294 1.00 0.00 C ATOM 61 CD LYS A 2 -3.607 -4.516 0.446 1.00 0.00 C ATOM 62 CE LYS A 2 -2.945 -5.886 0.239 1.00 0.00 C ATOM 63 NZ LYS A 2 -1.790 -5.779 -0.646 1.00 0.00 N ATOM 0 H LYS A 2 -2.827 -1.010 -0.461 1.00 0.00 H new ATOM 0 HA LYS A 2 -1.275 -1.318 2.048 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -1.649 -3.001 -0.447 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -0.703 -3.469 0.953 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -2.553 -3.948 2.236 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -3.516 -2.661 1.537 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -4.580 -4.678 0.911 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -3.791 -4.079 -0.535 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -2.634 -6.293 1.201 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -3.668 -6.584 -0.183 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -1.567 -6.715 -1.041 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -2.006 -5.119 -1.420 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -0.972 -5.426 -0.109 1.00 0.00 H new ATOM 76 N ALA A 1 0.385 0.433 0.740 1.00 0.00 N ATOM 77 CA ALA A 1 1.608 1.056 0.234 1.00 0.00 C ATOM 78 C ALA A 1 2.100 2.244 1.114 1.00 0.00 C ATOM 79 O ALA A 1 3.106 2.887 0.892 1.00 0.00 O ATOM 80 CB ALA A 1 1.508 1.506 -1.238 1.00 0.00 C ATOM 81 OXT ALA A 1 1.342 2.567 2.195 1.00 0.00 O ATOM 0 H ALA A 1 -0.169 1.024 1.359 1.00 0.00 H new ATOM 0 HA ALA A 1 2.350 0.259 0.289 1.00 0.00 H new ATOM 0 HB1 ALA A 1 2.451 1.959 -1.545 1.00 0.00 H new ATOM 0 HB2 ALA A 1 1.298 0.642 -1.869 1.00 0.00 H new ATOM 0 HB3 ALA A 1 0.705 2.235 -1.342 1.00 0.00 H new TER 88 ALA A 1