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+ -161:sc= -2.57! (180deg=-2.74!) 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 -9.747 -2.661 -2.321 1.00 0.00 C HETATM 2 O ACE A 6 -9.806 -3.445 -1.381 1.00 0.00 O HETATM 3 CH3 ACE A 6 -9.276 -3.119 -3.691 1.00 0.00 C HETATM 0 H1 ACE A 6 -10.068 -2.954 -4.422 1.00 0.00 H new HETATM 0 H2 ACE A 6 -8.392 -2.551 -3.980 1.00 0.00 H new HETATM 0 H3 ACE A 6 -9.030 -4.180 -3.655 1.00 0.00 H new ATOM 7 N SER A 5 -10.087 -1.333 -2.201 1.00 0.00 N ATOM 8 CA SER A 5 -10.508 -0.653 -0.950 1.00 0.00 C ATOM 9 C SER A 5 -9.281 -0.327 -0.039 1.00 0.00 C ATOM 10 O SER A 5 -9.054 0.816 0.350 1.00 0.00 O ATOM 11 CB SER A 5 -11.571 -1.295 -0.038 1.00 0.00 C ATOM 12 OG SER A 5 -12.821 -1.582 -0.641 1.00 0.00 O ATOM 0 H SER A 5 -10.071 -0.700 -3.001 1.00 0.00 H new ATOM 0 HA SER A 5 -11.002 0.216 -1.384 1.00 0.00 H new ATOM 0 HB2 SER A 5 -11.163 -2.223 0.363 1.00 0.00 H new ATOM 0 HB3 SER A 5 -11.743 -0.630 0.808 1.00 0.00 H new ATOM 0 HG SER A 5 -13.419 -1.987 0.022 1.00 0.00 H new ATOM 18 N TYR A 4 -8.494 -1.402 0.295 1.00 0.00 N ATOM 19 CA TYR A 4 -7.256 -1.281 1.069 1.00 0.00 C ATOM 20 C TYR A 4 -6.058 -0.787 0.170 1.00 0.00 C ATOM 21 O TYR A 4 -5.889 -1.207 -0.973 1.00 0.00 O ATOM 22 CB TYR A 4 -6.834 -2.619 1.691 1.00 0.00 C ATOM 23 CG TYR A 4 -7.859 -3.260 2.613 1.00 0.00 C ATOM 24 CD1 TYR A 4 -8.000 -2.833 3.938 1.00 0.00 C ATOM 25 CD2 TYR A 4 -8.713 -4.270 2.155 1.00 0.00 C ATOM 26 CE1 TYR A 4 -8.955 -3.402 4.782 1.00 0.00 C ATOM 27 CE2 TYR A 4 -9.678 -4.850 2.985 1.00 0.00 C ATOM 28 CZ TYR A 4 -9.801 -4.412 4.308 1.00 0.00 C ATOM 29 OH TYR A 4 -10.718 -4.929 5.179 1.00 0.00 O ATOM 0 H TYR A 4 -8.717 -2.361 0.027 1.00 0.00 H new ATOM 0 HA TYR A 4 -7.471 -0.555 1.853 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -6.606 -3.318 0.887 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -5.912 -2.465 2.251 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -7.359 -2.050 4.314 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -8.625 -4.610 1.134 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -9.042 -3.062 5.804 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -10.323 -5.630 2.608 1.00 0.00 H new ATOM 0 HH TYR A 4 -11.244 -5.621 4.727 1.00 0.00 H new ATOM 39 N VAL A 3 -5.167 0.097 0.751 1.00 0.00 N ATOM 40 CA VAL A 3 -4.010 0.678 0.027 1.00 0.00 C ATOM 41 C VAL A 3 -2.711 0.191 0.778 1.00 0.00 C ATOM 42 O VAL A 3 -2.281 0.751 1.785 1.00 0.00 O ATOM 43 CB VAL A 3 -4.098 2.216 -0.154 1.00 0.00 C ATOM 44 CG1 VAL A 3 -4.369 3.048 1.119 1.00 0.00 C ATOM 45 CG2 VAL A 3 -2.869 2.773 -0.899 1.00 0.00 C ATOM 0 H VAL A 3 -5.244 0.411 1.718 1.00 0.00 H new ATOM 0 HA VAL A 3 -3.994 0.324 -1.004 1.00 0.00 H new ATOM 0 HB VAL A 3 -4.996 2.337 -0.759 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -4.408 4.106 0.861 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -5.321 2.746 1.555 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -3.570 2.880 1.841 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -2.967 3.853 -1.006 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -1.966 2.545 -0.332 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -2.803 2.315 -1.886 1.00 0.00 H new ATOM 55 N LYS A 2 -2.049 -0.909 0.247 1.00 0.00 N ATOM 56 CA LYS A 2 -0.859 -1.504 0.873 1.00 0.00 C ATOM 57 C LYS A 2 0.406 -0.676 0.420 1.00 0.00 C ATOM 58 O LYS A 2 1.263 -1.166 -0.310 1.00 0.00 O ATOM 59 CB LYS A 2 -0.775 -2.986 0.467 1.00 0.00 C ATOM 60 CG LYS A 2 -1.908 -3.917 0.955 1.00 0.00 C ATOM 61 CD LYS A 2 -3.355 -3.802 0.411 1.00 0.00 C ATOM 62 CE LYS A 2 -3.547 -3.919 -1.110 1.00 0.00 C ATOM 63 NZ LYS A 2 -3.270 -2.659 -1.801 1.00 0.00 N ATOM 0 H LYS A 2 -2.341 -1.378 -0.610 1.00 0.00 H new ATOM 0 HA LYS A 2 -0.911 -1.466 1.961 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -0.741 -3.037 -0.621 1.00 0.00 H new ATOM 0 HB3 LYS A 2 0.171 -3.384 0.834 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -1.580 -4.939 0.764 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -1.968 -3.799 2.037 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -3.957 -4.575 0.888 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -3.760 -2.841 0.729 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -2.890 -4.697 -1.499 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -4.570 -4.231 -1.322 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -3.707 -2.677 -2.745 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -3.664 -1.868 -1.252 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -2.242 -2.535 -1.898 1.00 0.00 H new ATOM 76 N ALA A 1 0.502 0.618 0.902 1.00 0.00 N ATOM 77 CA ALA A 1 1.578 1.543 0.563 1.00 0.00 C ATOM 78 C ALA A 1 1.677 1.825 -0.966 1.00 0.00 C ATOM 79 O ALA A 1 2.676 2.239 -1.517 1.00 0.00 O ATOM 80 CB ALA A 1 2.919 1.166 1.202 1.00 0.00 C ATOM 81 OXT ALA A 1 0.547 1.649 -1.709 1.00 0.00 O ATOM 0 H ALA A 1 -0.186 1.019 1.539 1.00 0.00 H new ATOM 0 HA ALA A 1 1.304 2.496 1.016 1.00 0.00 H new ATOM 0 HB1 ALA A 1 3.678 1.893 0.911 1.00 0.00 H new ATOM 0 HB2 ALA A 1 2.817 1.163 2.287 1.00 0.00 H new ATOM 0 HB3 ALA A 1 3.218 0.174 0.863 1.00 0.00 H new TER 88 ALA A 1