USER MOD reduce.3.24.130724 H: found=0, std=0, add=38, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 38 hydrogens (0 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 3 THR OG1 : rot -37:sc= 0.466 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 21 N THR A 3 -29.386 -11.041 -47.300 1.00 0.00 N ATOM 22 CA THR A 3 -28.984 -10.776 -48.676 1.00 0.00 C ATOM 23 C THR A 3 -29.473 -11.884 -49.602 1.00 0.00 C ATOM 24 O THR A 3 -30.657 -11.951 -49.934 1.00 0.00 O ATOM 25 CB THR A 3 -27.460 -10.671 -48.763 1.00 0.00 C ATOM 26 OG1 THR A 3 -26.872 -11.807 -48.144 1.00 0.00 O ATOM 27 CG2 THR A 3 -26.991 -9.401 -48.051 1.00 0.00 C ATOM 0 HA THR A 3 -29.432 -9.833 -48.990 1.00 0.00 H new ATOM 0 HB THR A 3 -27.159 -10.630 -49.810 1.00 0.00 H new ATOM 0 HG1 THR A 3 -27.399 -12.061 -47.358 1.00 0.00 H new ATOM 0 HG21 THR A 3 -25.905 -9.328 -48.114 1.00 0.00 H new ATOM 0 HG22 THR A 3 -27.441 -8.530 -48.527 1.00 0.00 H new ATOM 0 HG23 THR A 3 -27.292 -9.439 -47.004 1.00 0.00 H new ATOM 35 N THR A 4 -28.555 -12.753 -50.013 1.00 0.00 N ATOM 36 CA THR A 4 -28.905 -13.856 -50.900 1.00 0.00 C ATOM 37 C THR A 4 -27.982 -15.047 -50.664 1.00 0.00 C ATOM 38 O THR A 4 -26.865 -14.891 -50.171 1.00 0.00 O ATOM 39 CB THR A 4 -28.799 -13.407 -52.359 1.00 0.00 C ATOM 40 OG1 THR A 4 -27.486 -12.922 -52.609 1.00 0.00 O ATOM 41 CG2 THR A 4 -29.816 -12.298 -52.630 1.00 0.00 C ATOM 0 H THR A 4 -27.571 -12.716 -49.748 1.00 0.00 H new ATOM 0 HA THR A 4 -29.930 -14.158 -50.687 1.00 0.00 H new ATOM 0 HB THR A 4 -29.006 -14.252 -53.015 1.00 0.00 H new ATOM 0 HG1 THR A 4 -27.416 -12.635 -53.544 1.00 0.00 H new ATOM 0 HG21 THR A 4 -29.739 -11.980 -53.670 1.00 0.00 H new ATOM 0 HG22 THR A 4 -30.822 -12.672 -52.439 1.00 0.00 H new ATOM 0 HG23 THR A 4 -29.613 -11.451 -51.975 1.00 0.00 H new ATOM 49 N THR A 5 -28.457 -16.237 -51.019 1.00 0.00 N ATOM 50 CA THR A 5 -27.665 -17.449 -50.841 1.00 0.00 C ATOM 51 C THR A 5 -28.006 -18.475 -51.916 1.00 0.00 C ATOM 52 O THR A 5 -29.084 -18.434 -52.511 1.00 0.00 O ATOM 53 CB THR A 5 -27.932 -18.048 -49.458 1.00 0.00 C ATOM 54 OG1 THR A 5 -29.167 -17.559 -48.985 1.00 0.00 O ATOM 55 CG2 THR A 5 -26.829 -17.624 -48.487 1.00 0.00 C ATOM 0 H THR A 5 -29.379 -16.388 -51.428 1.00 0.00 H new ATOM 0 HA THR A 5 -26.610 -17.187 -50.927 1.00 0.00 H new ATOM 0 HB THR A 5 -27.953 -19.135 -49.530 1.00 0.00 H new ATOM 0 HG1 THR A 5 -29.351 -17.937 -48.100 1.00 0.00 H new ATOM 0 HG21 THR A 5 -27.024 -18.053 -47.504 1.00 0.00 H new ATOM 0 HG22 THR A 5 -25.866 -17.979 -48.853 1.00 0.00 H new ATOM 0 HG23 THR A 5 -26.810 -16.537 -48.411 1.00 0.00 H new ATOM 62 N PRO A 6 -27.107 -19.387 -52.172 1.00 0.00 N ATOM 63 CA PRO A 6 -27.291 -20.437 -53.208 1.00 0.00 C ATOM 64 C PRO A 6 -28.683 -21.061 -53.150 1.00 0.00 C ATOM 65 O PRO A 6 -28.823 -22.278 -53.015 1.00 0.00 O ATOM 66 CB PRO A 6 -26.210 -21.484 -52.889 1.00 0.00 C ATOM 67 CG PRO A 6 -25.462 -20.989 -51.687 1.00 0.00 C ATOM 68 CD PRO A 6 -25.817 -19.516 -51.498 1.00 0.00 C ATOM 0 HA PRO A 6 -27.200 -20.028 -54.214 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -26.661 -22.456 -52.689 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -25.536 -21.613 -53.736 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -25.734 -21.565 -50.803 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -24.388 -21.109 -51.828 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -25.887 -19.252 -50.443 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -25.066 -18.862 -51.941 1.00 0.00 H new ATOM 76 N LEU A 7 -29.708 -20.221 -53.253 1.00 0.00 N ATOM 77 CA LEU A 7 -31.084 -20.704 -53.224 1.00 0.00 C ATOM 78 C LEU A 7 -31.450 -21.356 -54.553 1.00 0.00 C ATOM 79 O LEU A 7 -31.461 -22.581 -54.672 1.00 0.00 O ATOM 80 CB LEU A 7 -32.038 -19.542 -52.943 1.00 0.00 C ATOM 81 CG LEU A 7 -33.316 -20.076 -52.294 1.00 0.00 C ATOM 82 CD1 LEU A 7 -33.925 -21.161 -53.182 1.00 0.00 C ATOM 83 CD2 LEU A 7 -32.980 -20.669 -50.924 1.00 0.00 C ATOM 0 H LEU A 7 -29.614 -19.211 -53.356 1.00 0.00 H new ATOM 0 HA LEU A 7 -31.173 -21.447 -52.431 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -31.560 -18.816 -52.286 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -32.278 -19.022 -53.871 1.00 0.00 H new ATOM 0 HG LEU A 7 -34.031 -19.262 -52.174 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -34.836 -21.541 -52.719 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -34.163 -20.740 -54.159 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -33.211 -21.976 -53.302 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -33.889 -21.050 -50.460 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -32.266 -21.483 -51.045 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -32.545 -19.896 -50.290 1.00 0.00 H new