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+ -171:sc= -4.46! (180deg=-4.72!) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot -48:sc= 1.07 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 6 -10.561 -1.530 -2.753 1.00 0.00 C HETATM 2 O ACE A 6 -10.305 -2.708 -2.537 1.00 0.00 O HETATM 3 CH3 ACE A 6 -10.522 -0.972 -4.166 1.00 0.00 C HETATM 0 H1 ACE A 6 -11.505 -0.582 -4.430 1.00 0.00 H new HETATM 0 H2 ACE A 6 -9.786 -0.170 -4.220 1.00 0.00 H new HETATM 0 H3 ACE A 6 -10.247 -1.764 -4.863 1.00 0.00 H new ATOM 7 N SER A 5 -10.913 -0.641 -1.760 1.00 0.00 N ATOM 8 CA SER A 5 -10.865 -0.892 -0.288 1.00 0.00 C ATOM 9 C SER A 5 -9.492 -0.321 0.261 1.00 0.00 C ATOM 10 O SER A 5 -9.284 0.889 0.325 1.00 0.00 O ATOM 11 CB SER A 5 -11.218 -2.265 0.319 1.00 0.00 C ATOM 12 OG SER A 5 -10.356 -3.388 0.138 1.00 0.00 O ATOM 0 H SER A 5 -11.247 0.297 -1.979 1.00 0.00 H new ATOM 0 HA SER A 5 -11.748 -0.363 0.070 1.00 0.00 H new ATOM 0 HB2 SER A 5 -11.334 -2.120 1.393 1.00 0.00 H new ATOM 0 HB3 SER A 5 -12.196 -2.546 -0.072 1.00 0.00 H new ATOM 0 HG SER A 5 -10.109 -3.462 -0.808 1.00 0.00 H new ATOM 18 N TYR A 4 -8.533 -1.226 0.673 1.00 0.00 N ATOM 19 CA TYR A 4 -7.275 -0.827 1.336 1.00 0.00 C ATOM 20 C TYR A 4 -6.080 -0.723 0.313 1.00 0.00 C ATOM 21 O TYR A 4 -5.898 -1.569 -0.560 1.00 0.00 O ATOM 22 CB TYR A 4 -6.871 -1.841 2.415 1.00 0.00 C ATOM 23 CG TYR A 4 -7.924 -2.093 3.486 1.00 0.00 C ATOM 24 CD1 TYR A 4 -8.124 -1.180 4.528 1.00 0.00 C ATOM 25 CD2 TYR A 4 -8.750 -3.221 3.434 1.00 0.00 C ATOM 26 CE1 TYR A 4 -9.111 -1.392 5.492 1.00 0.00 C ATOM 27 CE2 TYR A 4 -9.746 -3.449 4.389 1.00 0.00 C ATOM 28 CZ TYR A 4 -9.928 -2.527 5.426 1.00 0.00 C ATOM 29 OH TYR A 4 -10.879 -2.679 6.395 1.00 0.00 O ATOM 0 H TYR A 4 -8.627 -2.234 0.548 1.00 0.00 H new ATOM 0 HA TYR A 4 -7.466 0.149 1.782 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -6.632 -2.788 1.931 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -5.959 -1.491 2.898 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -7.505 -0.297 4.587 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -8.615 -3.935 2.635 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -9.245 -0.678 6.291 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -10.369 -4.329 4.327 1.00 0.00 H new ATOM 0 HH TYR A 4 -11.380 -3.506 6.235 1.00 0.00 H new ATOM 39 N VAL A 3 -5.204 0.338 0.479 1.00 0.00 N ATOM 40 CA VAL A 3 -3.989 0.497 -0.345 1.00 0.00 C ATOM 41 C VAL A 3 -2.735 -0.073 0.430 1.00 0.00 C ATOM 42 O VAL A 3 -2.514 0.208 1.607 1.00 0.00 O ATOM 43 CB VAL A 3 -3.734 1.965 -0.780 1.00 0.00 C ATOM 44 CG1 VAL A 3 -3.568 2.980 0.373 1.00 0.00 C ATOM 45 CG2 VAL A 3 -2.544 2.095 -1.751 1.00 0.00 C ATOM 0 H VAL A 3 -5.335 1.074 1.173 1.00 0.00 H new ATOM 0 HA VAL A 3 -4.150 -0.072 -1.261 1.00 0.00 H new ATOM 0 HB VAL A 3 -4.659 2.229 -1.293 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -3.394 3.974 -0.039 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -4.473 2.992 0.980 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -2.719 2.691 0.993 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -2.409 3.142 -2.023 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -1.639 1.726 -1.269 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -2.741 1.509 -2.649 1.00 0.00 H new ATOM 55 N LYS A 2 -1.858 -0.884 -0.280 1.00 0.00 N ATOM 56 CA LYS A 2 -0.722 -1.570 0.363 1.00 0.00 C ATOM 57 C LYS A 2 0.496 -0.565 0.390 1.00 0.00 C ATOM 58 O LYS A 2 1.506 -0.773 -0.276 1.00 0.00 O ATOM 59 CB LYS A 2 -0.398 -2.873 -0.395 1.00 0.00 C ATOM 60 CG LYS A 2 -1.500 -3.958 -0.465 1.00 0.00 C ATOM 61 CD LYS A 2 -2.846 -3.690 -1.182 1.00 0.00 C ATOM 62 CE LYS A 2 -2.847 -3.340 -2.681 1.00 0.00 C ATOM 63 NZ LYS A 2 -2.180 -2.070 -2.962 1.00 0.00 N ATOM 0 H LYS A 2 -1.937 -1.059 -1.282 1.00 0.00 H new ATOM 0 HA LYS A 2 -0.959 -1.858 1.387 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -0.123 -2.608 -1.416 1.00 0.00 H new ATOM 0 HB3 LYS A 2 0.483 -3.319 0.066 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -1.055 -4.833 -0.940 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -1.737 -4.238 0.562 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -3.468 -4.576 -1.053 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -3.340 -2.874 -0.655 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -2.352 -4.137 -3.237 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -3.876 -3.293 -3.039 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -2.340 -1.806 -3.955 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -2.566 -1.330 -2.341 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -1.159 -2.169 -2.790 1.00 0.00 H new ATOM 76 N ALA A 1 0.368 0.543 1.211 1.00 0.00 N ATOM 77 CA ALA A 1 1.411 1.571 1.256 1.00 0.00 C ATOM 78 C ALA A 1 1.273 2.434 2.517 1.00 0.00 C ATOM 79 O ALA A 1 0.281 2.531 3.209 1.00 0.00 O ATOM 80 CB ALA A 1 1.390 2.505 0.024 1.00 0.00 C ATOM 81 OXT ALA A 1 2.368 3.195 2.760 1.00 0.00 O ATOM 0 H ALA A 1 -0.431 0.718 1.821 1.00 0.00 H new ATOM 0 HA ALA A 1 2.358 1.031 1.263 1.00 0.00 H new ATOM 0 HB1 ALA A 1 2.185 3.245 0.115 1.00 0.00 H new ATOM 0 HB2 ALA A 1 1.543 1.917 -0.881 1.00 0.00 H new ATOM 0 HB3 ALA A 1 0.427 3.012 -0.032 1.00 0.00 H new TER 88 ALA A 1