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 32:sc= 0.332 USER MOD Single : A 4 THR OG1 : rot 180:sc= -0.0255 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 21 N THR A 3 -29.499 -11.337 -47.321 1.00 0.00 N ATOM 22 CA THR A 3 -28.574 -11.432 -48.445 1.00 0.00 C ATOM 23 C THR A 3 -29.094 -12.418 -49.485 1.00 0.00 C ATOM 24 O THR A 3 -30.238 -12.320 -49.930 1.00 0.00 O ATOM 25 CB THR A 3 -27.199 -11.887 -47.951 1.00 0.00 C ATOM 26 OG1 THR A 3 -26.847 -11.150 -46.788 1.00 0.00 O ATOM 27 CG2 THR A 3 -26.156 -11.647 -49.043 1.00 0.00 C ATOM 0 HA THR A 3 -28.488 -10.448 -48.905 1.00 0.00 H new ATOM 0 HB THR A 3 -27.233 -12.950 -47.712 1.00 0.00 H new ATOM 0 HG1 THR A 3 -27.658 -10.925 -46.285 1.00 0.00 H new ATOM 0 HG21 THR A 3 -25.177 -11.972 -48.689 1.00 0.00 H new ATOM 0 HG22 THR A 3 -26.426 -12.213 -49.935 1.00 0.00 H new ATOM 0 HG23 THR A 3 -26.120 -10.585 -49.285 1.00 0.00 H new ATOM 35 N THR A 4 -28.248 -13.368 -49.870 1.00 0.00 N ATOM 36 CA THR A 4 -28.633 -14.366 -50.859 1.00 0.00 C ATOM 37 C THR A 4 -27.883 -15.673 -50.622 1.00 0.00 C ATOM 38 O THR A 4 -26.767 -15.674 -50.105 1.00 0.00 O ATOM 39 CB THR A 4 -28.330 -13.850 -52.268 1.00 0.00 C ATOM 40 OG1 THR A 4 -27.427 -12.757 -52.185 1.00 0.00 O ATOM 41 CG2 THR A 4 -29.628 -13.393 -52.936 1.00 0.00 C ATOM 0 H THR A 4 -27.297 -13.467 -49.514 1.00 0.00 H new ATOM 0 HA THR A 4 -29.703 -14.551 -50.762 1.00 0.00 H new ATOM 0 HB THR A 4 -27.882 -14.648 -52.860 1.00 0.00 H new ATOM 0 HG1 THR A 4 -27.230 -12.426 -53.086 1.00 0.00 H new ATOM 0 HG21 THR A 4 -29.411 -13.026 -53.939 1.00 0.00 H new ATOM 0 HG22 THR A 4 -30.320 -14.233 -52.999 1.00 0.00 H new ATOM 0 HG23 THR A 4 -30.079 -12.594 -52.347 1.00 0.00 H new ATOM 49 N THR A 5 -28.504 -16.784 -51.005 1.00 0.00 N ATOM 50 CA THR A 5 -27.886 -18.093 -50.829 1.00 0.00 C ATOM 51 C THR A 5 -28.338 -19.052 -51.926 1.00 0.00 C ATOM 52 O THR A 5 -29.377 -18.849 -52.554 1.00 0.00 O ATOM 53 CB THR A 5 -28.260 -18.668 -49.460 1.00 0.00 C ATOM 54 OG1 THR A 5 -29.522 -18.158 -49.087 1.00 0.00 O ATOM 55 CG2 THR A 5 -27.227 -18.240 -48.418 1.00 0.00 C ATOM 0 H THR A 5 -29.428 -16.805 -51.436 1.00 0.00 H new ATOM 0 HA THR A 5 -26.804 -17.974 -50.890 1.00 0.00 H new ATOM 0 HB THR A 5 -28.288 -19.756 -49.516 1.00 0.00 H new ATOM 0 HG1 THR A 5 -29.775 -18.520 -48.212 1.00 0.00 H new ATOM 0 HG21 THR A 5 -27.498 -18.652 -47.446 1.00 0.00 H new ATOM 0 HG22 THR A 5 -26.243 -18.610 -48.707 1.00 0.00 H new ATOM 0 HG23 THR A 5 -27.201 -17.152 -48.357 1.00 0.00 H new ATOM 62 N PRO A 6 -27.576 -20.084 -52.162 1.00 0.00 N ATOM 63 CA PRO A 6 -27.880 -21.095 -53.209 1.00 0.00 C ATOM 64 C PRO A 6 -29.350 -21.509 -53.194 1.00 0.00 C ATOM 65 O PRO A 6 -29.683 -22.637 -52.830 1.00 0.00 O ATOM 66 CB PRO A 6 -26.974 -22.288 -52.868 1.00 0.00 C ATOM 67 CG PRO A 6 -26.196 -21.910 -51.641 1.00 0.00 C ATOM 68 CD PRO A 6 -26.337 -20.401 -51.454 1.00 0.00 C ATOM 0 HA PRO A 6 -27.700 -20.702 -54.210 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -27.568 -23.184 -52.688 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -26.303 -22.512 -53.697 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -26.575 -22.441 -50.768 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -25.147 -22.186 -51.752 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -26.397 -20.131 -50.400 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -25.486 -19.863 -51.873 1.00 0.00 H new ATOM 76 N LEU A 7 -30.224 -20.590 -53.590 1.00 0.00 N ATOM 77 CA LEU A 7 -31.653 -20.874 -53.627 1.00 0.00 C ATOM 78 C LEU A 7 -32.400 -19.770 -54.368 1.00 0.00 C ATOM 79 O LEU A 7 -33.578 -19.523 -54.110 1.00 0.00 O ATOM 80 CB LEU A 7 -32.199 -20.994 -52.203 1.00 0.00 C ATOM 81 CG LEU A 7 -33.188 -22.159 -52.132 1.00 0.00 C ATOM 82 CD1 LEU A 7 -33.624 -22.372 -50.681 1.00 0.00 C ATOM 83 CD2 LEU A 7 -34.413 -21.838 -52.990 1.00 0.00 C ATOM 0 H LEU A 7 -29.970 -19.648 -53.888 1.00 0.00 H new ATOM 0 HA LEU A 7 -31.803 -21.816 -54.154 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -31.381 -21.154 -51.501 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -32.692 -20.066 -51.912 1.00 0.00 H new ATOM 0 HG LEU A 7 -32.710 -23.065 -52.503 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -34.329 -23.202 -50.631 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -32.751 -22.599 -50.069 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -34.103 -21.467 -50.308 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -35.119 -22.667 -52.941 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -34.891 -20.932 -52.618 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -34.103 -21.686 -54.024 1.00 0.00 H new