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 Set 1.1: A 3 THR OG1 : rot -37:sc= 0.0352 USER MOD Set 1.2: A 4 THR OG1 : rot 180:sc=-0.00932 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 21 N THR A 3 -29.316 -10.399 -46.657 1.00 0.00 N ATOM 22 CA THR A 3 -30.331 -9.926 -47.592 1.00 0.00 C ATOM 23 C THR A 3 -30.917 -11.092 -48.381 1.00 0.00 C ATOM 24 O THR A 3 -32.136 -11.228 -48.495 1.00 0.00 O ATOM 25 CB THR A 3 -29.719 -8.910 -48.558 1.00 0.00 C ATOM 26 OG1 THR A 3 -28.609 -9.499 -49.221 1.00 0.00 O ATOM 27 CG2 THR A 3 -29.256 -7.677 -47.780 1.00 0.00 C ATOM 0 HA THR A 3 -31.129 -9.450 -47.022 1.00 0.00 H new ATOM 0 HB THR A 3 -30.466 -8.612 -49.294 1.00 0.00 H new ATOM 0 HG1 THR A 3 -28.128 -10.083 -48.598 1.00 0.00 H new ATOM 0 HG21 THR A 3 -28.820 -6.954 -48.470 1.00 0.00 H new ATOM 0 HG22 THR A 3 -30.109 -7.226 -47.272 1.00 0.00 H new ATOM 0 HG23 THR A 3 -28.509 -7.971 -47.043 1.00 0.00 H new ATOM 35 N THR A 4 -30.041 -11.932 -48.924 1.00 0.00 N ATOM 36 CA THR A 4 -30.483 -13.085 -49.702 1.00 0.00 C ATOM 37 C THR A 4 -29.471 -14.220 -49.599 1.00 0.00 C ATOM 38 O THR A 4 -28.492 -14.127 -48.858 1.00 0.00 O ATOM 39 CB THR A 4 -30.662 -12.688 -51.169 1.00 0.00 C ATOM 40 OG1 THR A 4 -30.314 -11.320 -51.332 1.00 0.00 O ATOM 41 CG2 THR A 4 -32.119 -12.899 -51.583 1.00 0.00 C ATOM 0 H THR A 4 -29.029 -11.838 -48.841 1.00 0.00 H new ATOM 0 HA THR A 4 -31.437 -13.427 -49.300 1.00 0.00 H new ATOM 0 HB THR A 4 -30.017 -13.305 -51.795 1.00 0.00 H new ATOM 0 HG1 THR A 4 -30.426 -11.064 -52.271 1.00 0.00 H new ATOM 0 HG21 THR A 4 -32.245 -12.616 -52.628 1.00 0.00 H new ATOM 0 HG22 THR A 4 -32.385 -13.949 -51.457 1.00 0.00 H new ATOM 0 HG23 THR A 4 -32.767 -12.283 -50.960 1.00 0.00 H new ATOM 49 N THR A 5 -29.713 -15.291 -50.347 1.00 0.00 N ATOM 50 CA THR A 5 -28.815 -16.441 -50.331 1.00 0.00 C ATOM 51 C THR A 5 -28.796 -17.124 -51.694 1.00 0.00 C ATOM 52 O THR A 5 -29.743 -17.012 -52.472 1.00 0.00 O ATOM 53 CB THR A 5 -29.266 -17.441 -49.263 1.00 0.00 C ATOM 54 OG1 THR A 5 -30.645 -17.685 -49.429 1.00 0.00 O ATOM 55 CG2 THR A 5 -29.031 -16.854 -47.871 1.00 0.00 C ATOM 0 H THR A 5 -30.517 -15.387 -50.968 1.00 0.00 H new ATOM 0 HA THR A 5 -27.809 -16.090 -50.099 1.00 0.00 H new ATOM 0 HB THR A 5 -28.699 -18.366 -49.365 1.00 0.00 H new ATOM 0 HG1 THR A 5 -30.948 -18.326 -48.752 1.00 0.00 H new ATOM 0 HG21 THR A 5 -29.354 -17.570 -47.115 1.00 0.00 H new ATOM 0 HG22 THR A 5 -27.970 -16.642 -47.740 1.00 0.00 H new ATOM 0 HG23 THR A 5 -29.602 -15.931 -47.764 1.00 0.00 H new ATOM 62 N PRO A 6 -27.734 -17.824 -51.991 1.00 0.00 N ATOM 63 CA PRO A 6 -27.572 -18.543 -53.284 1.00 0.00 C ATOM 64 C PRO A 6 -28.839 -19.298 -53.681 1.00 0.00 C ATOM 65 O PRO A 6 -29.382 -20.074 -52.895 1.00 0.00 O ATOM 66 CB PRO A 6 -26.411 -19.518 -53.038 1.00 0.00 C ATOM 67 CG PRO A 6 -25.962 -19.319 -51.620 1.00 0.00 C ATOM 68 CD PRO A 6 -26.571 -18.008 -51.125 1.00 0.00 C ATOM 0 HA PRO A 6 -27.377 -17.853 -54.105 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -26.731 -20.547 -53.200 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -25.593 -19.326 -53.732 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -26.285 -20.152 -50.995 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -24.874 -19.282 -51.564 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -26.858 -18.070 -50.075 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -25.868 -17.180 -51.215 1.00 0.00 H new ATOM 76 N LEU A 7 -29.302 -19.065 -54.904 1.00 0.00 N ATOM 77 CA LEU A 7 -30.503 -19.729 -55.396 1.00 0.00 C ATOM 78 C LEU A 7 -30.224 -21.203 -55.677 1.00 0.00 C ATOM 79 O LEU A 7 -29.077 -21.599 -55.886 1.00 0.00 O ATOM 80 CB LEU A 7 -30.992 -19.048 -56.675 1.00 0.00 C ATOM 81 CG LEU A 7 -30.969 -17.531 -56.486 1.00 0.00 C ATOM 82 CD1 LEU A 7 -29.759 -16.942 -57.214 1.00 0.00 C ATOM 83 CD2 LEU A 7 -32.252 -16.927 -57.061 1.00 0.00 C ATOM 0 H LEU A 7 -28.867 -18.426 -55.569 1.00 0.00 H new ATOM 0 HA LEU A 7 -31.274 -19.656 -54.629 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -30.358 -19.330 -57.515 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -32.002 -19.380 -56.913 1.00 0.00 H new ATOM 0 HG LEU A 7 -30.901 -17.299 -55.423 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -29.744 -15.861 -57.078 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -28.844 -17.372 -56.806 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -29.826 -17.174 -58.277 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -32.237 -15.845 -56.927 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -32.319 -17.160 -58.124 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -33.115 -17.345 -56.543 1.00 0.00 H new