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 19:sc= 0.759 USER MOD Single : A 4 THR OG1 : rot 180:sc= -0.0559 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 21 N THR A 3 -28.873 -10.414 -46.400 1.00 0.00 N ATOM 22 CA THR A 3 -29.388 -9.836 -47.635 1.00 0.00 C ATOM 23 C THR A 3 -30.127 -10.891 -48.453 1.00 0.00 C ATOM 24 O THR A 3 -31.339 -10.800 -48.651 1.00 0.00 O ATOM 25 CB THR A 3 -28.236 -9.261 -48.462 1.00 0.00 C ATOM 26 OG1 THR A 3 -27.185 -8.864 -47.593 1.00 0.00 O ATOM 27 CG2 THR A 3 -28.731 -8.049 -49.254 1.00 0.00 C ATOM 0 HA THR A 3 -30.085 -9.038 -47.378 1.00 0.00 H new ATOM 0 HB THR A 3 -27.869 -10.019 -49.154 1.00 0.00 H new ATOM 0 HG1 THR A 3 -27.296 -9.303 -46.724 1.00 0.00 H new ATOM 0 HG21 THR A 3 -27.910 -7.639 -49.843 1.00 0.00 H new ATOM 0 HG22 THR A 3 -29.538 -8.354 -49.920 1.00 0.00 H new ATOM 0 HG23 THR A 3 -29.097 -7.289 -48.564 1.00 0.00 H new ATOM 35 N THR A 4 -29.389 -11.891 -48.924 1.00 0.00 N ATOM 36 CA THR A 4 -29.985 -12.958 -49.719 1.00 0.00 C ATOM 37 C THR A 4 -29.213 -14.260 -49.534 1.00 0.00 C ATOM 38 O THR A 4 -28.333 -14.355 -48.678 1.00 0.00 O ATOM 39 CB THR A 4 -29.986 -12.569 -51.199 1.00 0.00 C ATOM 40 OG1 THR A 4 -29.538 -11.227 -51.335 1.00 0.00 O ATOM 41 CG2 THR A 4 -31.403 -12.695 -51.762 1.00 0.00 C ATOM 0 H THR A 4 -28.385 -11.985 -48.771 1.00 0.00 H new ATOM 0 HA THR A 4 -31.011 -13.106 -49.382 1.00 0.00 H new ATOM 0 HB THR A 4 -29.319 -13.233 -51.749 1.00 0.00 H new ATOM 0 HG1 THR A 4 -29.537 -10.977 -52.283 1.00 0.00 H new ATOM 0 HG21 THR A 4 -31.402 -12.418 -52.816 1.00 0.00 H new ATOM 0 HG22 THR A 4 -31.746 -13.725 -51.658 1.00 0.00 H new ATOM 0 HG23 THR A 4 -32.073 -12.033 -51.213 1.00 0.00 H new ATOM 49 N THR A 5 -29.548 -15.262 -50.342 1.00 0.00 N ATOM 50 CA THR A 5 -28.880 -16.554 -50.255 1.00 0.00 C ATOM 51 C THR A 5 -28.810 -17.213 -51.629 1.00 0.00 C ATOM 52 O THR A 5 -29.616 -16.920 -52.513 1.00 0.00 O ATOM 53 CB THR A 5 -29.633 -17.469 -49.287 1.00 0.00 C ATOM 54 OG1 THR A 5 -31.004 -17.447 -49.619 1.00 0.00 O ATOM 55 CG2 THR A 5 -29.464 -16.958 -47.855 1.00 0.00 C ATOM 0 H THR A 5 -30.272 -15.204 -51.058 1.00 0.00 H new ATOM 0 HA THR A 5 -27.866 -16.393 -49.888 1.00 0.00 H new ATOM 0 HB THR A 5 -29.238 -18.482 -49.360 1.00 0.00 H new ATOM 0 HG1 THR A 5 -31.498 -18.031 -49.007 1.00 0.00 H new ATOM 0 HG21 THR A 5 -30.002 -17.613 -47.169 1.00 0.00 H new ATOM 0 HG22 THR A 5 -28.406 -16.950 -47.594 1.00 0.00 H new ATOM 0 HG23 THR A 5 -29.864 -15.947 -47.780 1.00 0.00 H new ATOM 62 N PRO A 6 -27.865 -18.093 -51.817 1.00 0.00 N ATOM 63 CA PRO A 6 -27.673 -18.814 -53.105 1.00 0.00 C ATOM 64 C PRO A 6 -28.993 -19.319 -53.681 1.00 0.00 C ATOM 65 O PRO A 6 -29.674 -20.142 -53.069 1.00 0.00 O ATOM 66 CB PRO A 6 -26.747 -19.989 -52.752 1.00 0.00 C ATOM 67 CG PRO A 6 -26.455 -19.892 -51.283 1.00 0.00 C ATOM 68 CD PRO A 6 -26.875 -18.499 -50.822 1.00 0.00 C ATOM 0 HA PRO A 6 -27.255 -18.161 -53.871 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -27.224 -20.940 -52.988 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -25.826 -19.942 -53.332 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -27.000 -20.659 -50.732 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -25.395 -20.056 -51.091 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -27.300 -18.520 -49.819 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -26.028 -17.813 -50.795 1.00 0.00 H new ATOM 76 N LEU A 7 -29.349 -18.819 -54.860 1.00 0.00 N ATOM 77 CA LEU A 7 -30.590 -19.225 -55.507 1.00 0.00 C ATOM 78 C LEU A 7 -30.477 -20.649 -56.040 1.00 0.00 C ATOM 79 O LEU A 7 -29.433 -21.049 -56.557 1.00 0.00 O ATOM 80 CB LEU A 7 -30.914 -18.272 -56.660 1.00 0.00 C ATOM 81 CG LEU A 7 -32.170 -18.756 -57.385 1.00 0.00 C ATOM 82 CD1 LEU A 7 -33.087 -17.565 -57.669 1.00 0.00 C ATOM 83 CD2 LEU A 7 -31.771 -19.418 -58.707 1.00 0.00 C ATOM 0 H LEU A 7 -28.800 -18.137 -55.383 1.00 0.00 H new ATOM 0 HA LEU A 7 -31.391 -19.188 -54.768 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -31.068 -17.262 -56.279 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -30.075 -18.226 -57.355 1.00 0.00 H new ATOM 0 HG LEU A 7 -32.695 -19.478 -56.759 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -33.982 -17.910 -58.186 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -33.370 -17.092 -56.729 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -32.562 -16.843 -58.295 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -32.665 -19.764 -59.225 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -31.246 -18.695 -59.332 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -31.117 -20.267 -58.506 1.00 0.00 H new