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 -30:sc= 0.367 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 -30.703 -10.899 -47.222 1.00 0.00 N ATOM 22 CA THR A 3 -31.864 -11.780 -47.261 1.00 0.00 C ATOM 23 C THR A 3 -31.796 -12.701 -48.476 1.00 0.00 C ATOM 24 O THR A 3 -32.823 -13.064 -49.050 1.00 0.00 O ATOM 25 CB THR A 3 -33.148 -10.950 -47.318 1.00 0.00 C ATOM 26 OG1 THR A 3 -32.994 -9.908 -48.271 1.00 0.00 O ATOM 27 CG2 THR A 3 -33.431 -10.349 -45.941 1.00 0.00 C ATOM 0 HA THR A 3 -31.866 -12.389 -46.357 1.00 0.00 H new ATOM 0 HB THR A 3 -33.982 -11.589 -47.610 1.00 0.00 H new ATOM 0 HG1 THR A 3 -32.050 -9.648 -48.322 1.00 0.00 H new ATOM 0 HG21 THR A 3 -34.346 -9.758 -45.983 1.00 0.00 H new ATOM 0 HG22 THR A 3 -33.550 -11.150 -45.212 1.00 0.00 H new ATOM 0 HG23 THR A 3 -32.599 -9.710 -45.645 1.00 0.00 H new ATOM 35 N THR A 4 -30.581 -13.074 -48.863 1.00 0.00 N ATOM 36 CA THR A 4 -30.391 -13.952 -50.011 1.00 0.00 C ATOM 37 C THR A 4 -29.129 -14.792 -49.841 1.00 0.00 C ATOM 38 O THR A 4 -28.149 -14.345 -49.245 1.00 0.00 O ATOM 39 CB THR A 4 -30.284 -13.120 -51.293 1.00 0.00 C ATOM 40 OG1 THR A 4 -29.416 -12.020 -51.069 1.00 0.00 O ATOM 41 CG2 THR A 4 -31.669 -12.609 -51.688 1.00 0.00 C ATOM 0 H THR A 4 -29.718 -12.784 -48.402 1.00 0.00 H new ATOM 0 HA THR A 4 -31.251 -14.619 -50.081 1.00 0.00 H new ATOM 0 HB THR A 4 -29.886 -13.739 -52.097 1.00 0.00 H new ATOM 0 HG1 THR A 4 -29.345 -11.487 -51.889 1.00 0.00 H new ATOM 0 HG21 THR A 4 -31.592 -12.017 -52.600 1.00 0.00 H new ATOM 0 HG22 THR A 4 -32.334 -13.456 -51.860 1.00 0.00 H new ATOM 0 HG23 THR A 4 -32.070 -11.989 -50.886 1.00 0.00 H new ATOM 49 N THR A 5 -29.161 -16.011 -50.368 1.00 0.00 N ATOM 50 CA THR A 5 -28.014 -16.906 -50.268 1.00 0.00 C ATOM 51 C THR A 5 -27.949 -17.832 -51.479 1.00 0.00 C ATOM 52 O THR A 5 -28.947 -18.042 -52.168 1.00 0.00 O ATOM 53 CB THR A 5 -28.112 -17.741 -48.990 1.00 0.00 C ATOM 54 OG1 THR A 5 -29.474 -17.901 -48.659 1.00 0.00 O ATOM 55 CG2 THR A 5 -27.407 -17.017 -47.842 1.00 0.00 C ATOM 0 H THR A 5 -29.962 -16.400 -50.865 1.00 0.00 H new ATOM 0 HA THR A 5 -27.108 -16.301 -50.238 1.00 0.00 H new ATOM 0 HB THR A 5 -27.641 -18.711 -49.150 1.00 0.00 H new ATOM 0 HG1 THR A 5 -29.551 -18.436 -47.842 1.00 0.00 H new ATOM 0 HG21 THR A 5 -27.480 -17.616 -46.934 1.00 0.00 H new ATOM 0 HG22 THR A 5 -26.357 -16.869 -48.095 1.00 0.00 H new ATOM 0 HG23 THR A 5 -27.881 -16.049 -47.677 1.00 0.00 H new ATOM 62 N PRO A 6 -26.795 -18.382 -51.744 1.00 0.00 N ATOM 63 CA PRO A 6 -26.578 -19.293 -52.898 1.00 0.00 C ATOM 64 C PRO A 6 -27.702 -20.317 -53.040 1.00 0.00 C ATOM 65 O PRO A 6 -27.590 -21.447 -52.562 1.00 0.00 O ATOM 66 CB PRO A 6 -25.242 -19.990 -52.593 1.00 0.00 C ATOM 67 CG PRO A 6 -24.758 -19.450 -51.277 1.00 0.00 C ATOM 68 CD PRO A 6 -25.571 -18.195 -50.968 1.00 0.00 C ATOM 0 HA PRO A 6 -26.564 -18.747 -53.841 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -25.373 -21.071 -52.542 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -24.515 -19.794 -53.382 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -24.884 -20.192 -50.489 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -23.695 -19.215 -51.327 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -25.781 -18.105 -49.902 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -25.041 -17.290 -51.266 1.00 0.00 H new ATOM 76 N LEU A 7 -28.784 -19.913 -53.696 1.00 0.00 N ATOM 77 CA LEU A 7 -29.918 -20.807 -53.903 1.00 0.00 C ATOM 78 C LEU A 7 -30.876 -20.226 -54.938 1.00 0.00 C ATOM 79 O LEU A 7 -31.100 -20.821 -55.993 1.00 0.00 O ATOM 80 CB LEU A 7 -30.659 -21.023 -52.583 1.00 0.00 C ATOM 81 CG LEU A 7 -31.246 -22.435 -52.551 1.00 0.00 C ATOM 82 CD1 LEU A 7 -31.989 -22.650 -51.231 1.00 0.00 C ATOM 83 CD2 LEU A 7 -32.221 -22.607 -53.718 1.00 0.00 C ATOM 0 H LEU A 7 -28.900 -18.980 -54.091 1.00 0.00 H new ATOM 0 HA LEU A 7 -29.542 -21.762 -54.269 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -29.977 -20.882 -51.744 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -31.454 -20.285 -52.475 1.00 0.00 H new ATOM 0 HG LEU A 7 -30.441 -23.165 -52.637 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -32.407 -23.656 -51.209 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -31.296 -22.527 -50.399 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -32.794 -21.921 -51.144 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -32.640 -23.613 -53.697 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -33.025 -21.877 -53.631 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -31.693 -22.454 -54.659 1.00 0.00 H new