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= 0.358 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 -30.967 -10.691 -48.189 1.00 0.00 N ATOM 22 CA THR A 3 -32.226 -11.427 -48.157 1.00 0.00 C ATOM 23 C THR A 3 -32.192 -12.587 -49.146 1.00 0.00 C ATOM 24 O THR A 3 -33.235 -13.086 -49.569 1.00 0.00 O ATOM 25 CB THR A 3 -33.387 -10.493 -48.502 1.00 0.00 C ATOM 26 OG1 THR A 3 -33.045 -9.716 -49.641 1.00 0.00 O ATOM 27 CG2 THR A 3 -33.670 -9.568 -47.317 1.00 0.00 C ATOM 0 HA THR A 3 -32.368 -11.825 -47.152 1.00 0.00 H new ATOM 0 HB THR A 3 -34.277 -11.084 -48.719 1.00 0.00 H new ATOM 0 HG1 THR A 3 -32.075 -9.577 -49.663 1.00 0.00 H new ATOM 0 HG21 THR A 3 -34.497 -8.903 -47.564 1.00 0.00 H new ATOM 0 HG22 THR A 3 -33.933 -10.165 -46.444 1.00 0.00 H new ATOM 0 HG23 THR A 3 -32.782 -8.976 -47.097 1.00 0.00 H new ATOM 35 N THR A 4 -30.987 -13.012 -49.512 1.00 0.00 N ATOM 36 CA THR A 4 -30.830 -14.115 -50.454 1.00 0.00 C ATOM 37 C THR A 4 -29.533 -14.870 -50.183 1.00 0.00 C ATOM 38 O THR A 4 -28.615 -14.341 -49.558 1.00 0.00 O ATOM 39 CB THR A 4 -30.822 -13.580 -51.888 1.00 0.00 C ATOM 40 OG1 THR A 4 -30.531 -12.190 -51.871 1.00 0.00 O ATOM 41 CG2 THR A 4 -32.192 -13.810 -52.528 1.00 0.00 C ATOM 0 H THR A 4 -30.111 -12.613 -49.174 1.00 0.00 H new ATOM 0 HA THR A 4 -31.669 -14.799 -50.327 1.00 0.00 H new ATOM 0 HB THR A 4 -30.061 -14.103 -52.468 1.00 0.00 H new ATOM 0 HG1 THR A 4 -30.524 -11.846 -52.789 1.00 0.00 H new ATOM 0 HG21 THR A 4 -32.185 -13.429 -53.549 1.00 0.00 H new ATOM 0 HG22 THR A 4 -32.413 -14.877 -52.541 1.00 0.00 H new ATOM 0 HG23 THR A 4 -32.955 -13.288 -51.951 1.00 0.00 H new ATOM 49 N THR A 5 -29.466 -16.110 -50.656 1.00 0.00 N ATOM 50 CA THR A 5 -28.276 -16.930 -50.459 1.00 0.00 C ATOM 51 C THR A 5 -28.093 -17.898 -51.623 1.00 0.00 C ATOM 52 O THR A 5 -29.042 -18.207 -52.343 1.00 0.00 O ATOM 53 CB THR A 5 -28.394 -17.716 -49.151 1.00 0.00 C ATOM 54 OG1 THR A 5 -29.763 -17.884 -48.849 1.00 0.00 O ATOM 55 CG2 THR A 5 -27.730 -16.938 -48.016 1.00 0.00 C ATOM 0 H THR A 5 -30.216 -16.567 -51.175 1.00 0.00 H new ATOM 0 HA THR A 5 -27.408 -16.272 -50.410 1.00 0.00 H new ATOM 0 HB THR A 5 -27.904 -18.683 -49.260 1.00 0.00 H new ATOM 0 HG1 THR A 5 -29.854 -18.388 -48.013 1.00 0.00 H new ATOM 0 HG21 THR A 5 -27.817 -17.503 -47.088 1.00 0.00 H new ATOM 0 HG22 THR A 5 -26.676 -16.783 -48.249 1.00 0.00 H new ATOM 0 HG23 THR A 5 -28.222 -15.972 -47.901 1.00 0.00 H new ATOM 62 N PRO A 6 -26.894 -18.376 -51.813 1.00 0.00 N ATOM 63 CA PRO A 6 -26.562 -19.318 -52.915 1.00 0.00 C ATOM 64 C PRO A 6 -27.606 -20.423 -53.058 1.00 0.00 C ATOM 65 O PRO A 6 -27.387 -21.556 -52.629 1.00 0.00 O ATOM 66 CB PRO A 6 -25.197 -19.905 -52.521 1.00 0.00 C ATOM 67 CG PRO A 6 -24.812 -19.279 -51.213 1.00 0.00 C ATOM 68 CD PRO A 6 -25.721 -18.072 -50.996 1.00 0.00 C ATOM 0 HA PRO A 6 -26.542 -18.813 -53.881 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -25.256 -20.989 -52.427 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -24.450 -19.691 -53.286 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -24.924 -19.994 -50.398 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -23.766 -18.973 -51.228 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -25.984 -17.952 -49.945 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -25.241 -17.146 -51.312 1.00 0.00 H new ATOM 76 N LEU A 7 -28.741 -20.084 -53.662 1.00 0.00 N ATOM 77 CA LEU A 7 -29.808 -21.057 -53.862 1.00 0.00 C ATOM 78 C LEU A 7 -30.854 -20.514 -54.830 1.00 0.00 C ATOM 79 O LEU A 7 -31.947 -21.066 -54.951 1.00 0.00 O ATOM 80 CB LEU A 7 -30.472 -21.387 -52.523 1.00 0.00 C ATOM 81 CG LEU A 7 -31.139 -22.761 -52.610 1.00 0.00 C ATOM 82 CD1 LEU A 7 -30.144 -23.840 -52.179 1.00 0.00 C ATOM 83 CD2 LEU A 7 -32.357 -22.794 -51.683 1.00 0.00 C ATOM 0 H LEU A 7 -28.944 -19.150 -54.019 1.00 0.00 H new ATOM 0 HA LEU A 7 -29.373 -21.963 -54.285 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -29.729 -21.381 -51.725 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -31.212 -20.626 -52.275 1.00 0.00 H new ATOM 0 HG LEU A 7 -31.455 -22.947 -53.636 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -30.619 -24.819 -52.241 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -29.275 -23.817 -52.836 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -29.828 -23.654 -51.152 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -32.834 -23.772 -51.743 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -32.039 -22.608 -50.657 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -33.067 -22.025 -51.987 1.00 0.00 H new