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 -71:sc= 0.531 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 -28.293 -10.158 -45.568 1.00 0.00 N ATOM 22 CA THR A 3 -28.647 -11.472 -45.045 1.00 0.00 C ATOM 23 C THR A 3 -29.602 -12.187 -45.995 1.00 0.00 C ATOM 24 O THR A 3 -30.815 -12.194 -45.783 1.00 0.00 O ATOM 25 CB THR A 3 -29.303 -11.329 -43.670 1.00 0.00 C ATOM 26 OG1 THR A 3 -29.966 -12.540 -43.336 1.00 0.00 O ATOM 27 CG2 THR A 3 -30.316 -10.183 -43.703 1.00 0.00 C ATOM 0 HA THR A 3 -27.735 -12.062 -44.952 1.00 0.00 H new ATOM 0 HB THR A 3 -28.539 -11.114 -42.923 1.00 0.00 H new ATOM 0 HG1 THR A 3 -30.764 -12.641 -43.896 1.00 0.00 H new ATOM 0 HG21 THR A 3 -30.783 -10.082 -42.723 1.00 0.00 H new ATOM 0 HG22 THR A 3 -29.806 -9.254 -43.960 1.00 0.00 H new ATOM 0 HG23 THR A 3 -31.081 -10.395 -44.449 1.00 0.00 H new ATOM 35 N THR A 4 -29.048 -12.786 -47.044 1.00 0.00 N ATOM 36 CA THR A 4 -29.862 -13.500 -48.021 1.00 0.00 C ATOM 37 C THR A 4 -29.064 -14.638 -48.653 1.00 0.00 C ATOM 38 O THR A 4 -27.910 -14.871 -48.297 1.00 0.00 O ATOM 39 CB THR A 4 -30.333 -12.537 -49.113 1.00 0.00 C ATOM 40 OG1 THR A 4 -29.567 -11.342 -49.051 1.00 0.00 O ATOM 41 CG2 THR A 4 -31.812 -12.210 -48.905 1.00 0.00 C ATOM 0 H THR A 4 -28.047 -12.792 -47.239 1.00 0.00 H new ATOM 0 HA THR A 4 -30.728 -13.919 -47.508 1.00 0.00 H new ATOM 0 HB THR A 4 -30.201 -13.002 -50.090 1.00 0.00 H new ATOM 0 HG1 THR A 4 -29.866 -10.725 -49.751 1.00 0.00 H new ATOM 0 HG21 THR A 4 -32.146 -11.524 -49.683 1.00 0.00 H new ATOM 0 HG22 THR A 4 -32.398 -13.128 -48.954 1.00 0.00 H new ATOM 0 HG23 THR A 4 -31.948 -11.745 -47.929 1.00 0.00 H new ATOM 49 N THR A 5 -29.690 -15.343 -49.590 1.00 0.00 N ATOM 50 CA THR A 5 -29.031 -16.456 -50.262 1.00 0.00 C ATOM 51 C THR A 5 -29.504 -16.567 -51.707 1.00 0.00 C ATOM 52 O THR A 5 -30.517 -15.976 -52.088 1.00 0.00 O ATOM 53 CB THR A 5 -29.330 -17.762 -49.523 1.00 0.00 C ATOM 54 OG1 THR A 5 -30.728 -17.933 -49.458 1.00 0.00 O ATOM 55 CG2 THR A 5 -28.773 -17.693 -48.100 1.00 0.00 C ATOM 0 H THR A 5 -30.646 -15.165 -49.899 1.00 0.00 H new ATOM 0 HA THR A 5 -27.956 -16.273 -50.258 1.00 0.00 H new ATOM 0 HB THR A 5 -28.867 -18.595 -50.052 1.00 0.00 H new ATOM 0 HG1 THR A 5 -30.934 -18.768 -48.988 1.00 0.00 H new ATOM 0 HG21 THR A 5 -28.989 -18.626 -47.579 1.00 0.00 H new ATOM 0 HG22 THR A 5 -27.694 -17.540 -48.138 1.00 0.00 H new ATOM 0 HG23 THR A 5 -29.238 -16.864 -47.567 1.00 0.00 H new ATOM 62 N PRO A 6 -28.792 -17.309 -52.510 1.00 0.00 N ATOM 63 CA PRO A 6 -29.117 -17.488 -53.951 1.00 0.00 C ATOM 64 C PRO A 6 -30.301 -18.429 -54.156 1.00 0.00 C ATOM 65 O PRO A 6 -30.554 -19.313 -53.339 1.00 0.00 O ATOM 66 CB PRO A 6 -27.837 -18.082 -54.561 1.00 0.00 C ATOM 67 CG PRO A 6 -26.839 -18.212 -53.448 1.00 0.00 C ATOM 68 CD PRO A 6 -27.597 -18.059 -52.131 1.00 0.00 C ATOM 0 HA PRO A 6 -29.410 -16.547 -54.417 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -28.040 -19.053 -55.012 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -27.452 -17.438 -55.351 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -26.339 -19.180 -53.492 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -26.065 -17.449 -53.536 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -27.851 -19.027 -51.699 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -27.006 -17.524 -51.388 1.00 0.00 H new ATOM 76 N LEU A 7 -31.024 -18.230 -55.254 1.00 0.00 N ATOM 77 CA LEU A 7 -32.184 -19.062 -55.554 1.00 0.00 C ATOM 78 C LEU A 7 -31.746 -20.465 -55.962 1.00 0.00 C ATOM 79 O LEU A 7 -31.063 -20.644 -56.971 1.00 0.00 O ATOM 80 CB LEU A 7 -33.001 -18.432 -56.683 1.00 0.00 C ATOM 81 CG LEU A 7 -34.476 -18.799 -56.514 1.00 0.00 C ATOM 82 CD1 LEU A 7 -35.294 -18.162 -57.638 1.00 0.00 C ATOM 83 CD2 LEU A 7 -34.630 -20.320 -56.571 1.00 0.00 C ATOM 0 H LEU A 7 -30.829 -17.506 -55.946 1.00 0.00 H new ATOM 0 HA LEU A 7 -32.799 -19.132 -54.657 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -32.882 -17.349 -56.671 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -32.637 -18.783 -57.649 1.00 0.00 H new ATOM 0 HG LEU A 7 -34.834 -18.431 -55.552 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -36.345 -18.424 -57.517 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -35.184 -17.078 -57.599 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -34.937 -18.529 -58.600 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -35.681 -20.584 -56.451 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -34.272 -20.686 -57.533 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -34.048 -20.775 -55.770 1.00 0.00 H new