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 -5:sc= 0.845 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 -30.698 -11.074 -47.670 1.00 0.00 N ATOM 22 CA THR A 3 -31.994 -11.667 -47.983 1.00 0.00 C ATOM 23 C THR A 3 -31.872 -12.628 -49.161 1.00 0.00 C ATOM 24 O THR A 3 -32.870 -12.990 -49.783 1.00 0.00 O ATOM 25 CB THR A 3 -33.002 -10.568 -48.320 1.00 0.00 C ATOM 26 OG1 THR A 3 -32.359 -9.302 -48.260 1.00 0.00 O ATOM 27 CG2 THR A 3 -34.155 -10.605 -47.315 1.00 0.00 C ATOM 0 HA THR A 3 -32.340 -12.222 -47.111 1.00 0.00 H new ATOM 0 HB THR A 3 -33.393 -10.729 -49.324 1.00 0.00 H new ATOM 0 HG1 THR A 3 -31.440 -9.417 -47.940 1.00 0.00 H new ATOM 0 HG21 THR A 3 -34.873 -9.821 -47.556 1.00 0.00 H new ATOM 0 HG22 THR A 3 -34.648 -11.576 -47.363 1.00 0.00 H new ATOM 0 HG23 THR A 3 -33.766 -10.444 -46.309 1.00 0.00 H new ATOM 35 N THR A 4 -30.644 -13.037 -49.461 1.00 0.00 N ATOM 36 CA THR A 4 -30.404 -13.956 -50.567 1.00 0.00 C ATOM 37 C THR A 4 -29.173 -14.814 -50.293 1.00 0.00 C ATOM 38 O THR A 4 -28.198 -14.347 -49.706 1.00 0.00 O ATOM 39 CB THR A 4 -30.202 -13.171 -51.865 1.00 0.00 C ATOM 40 OG1 THR A 4 -29.326 -12.078 -51.624 1.00 0.00 O ATOM 41 CG2 THR A 4 -31.551 -12.646 -52.361 1.00 0.00 C ATOM 0 H THR A 4 -29.805 -12.749 -48.958 1.00 0.00 H new ATOM 0 HA THR A 4 -31.272 -14.607 -50.668 1.00 0.00 H new ATOM 0 HB THR A 4 -29.769 -13.825 -52.622 1.00 0.00 H new ATOM 0 HG1 THR A 4 -29.194 -11.575 -52.455 1.00 0.00 H new ATOM 0 HG21 THR A 4 -31.406 -12.087 -53.285 1.00 0.00 H new ATOM 0 HG22 THR A 4 -32.222 -13.485 -52.545 1.00 0.00 H new ATOM 0 HG23 THR A 4 -31.987 -11.992 -51.606 1.00 0.00 H new ATOM 49 N THR A 5 -29.226 -16.071 -50.723 1.00 0.00 N ATOM 50 CA THR A 5 -28.110 -16.986 -50.518 1.00 0.00 C ATOM 51 C THR A 5 -28.039 -18.006 -51.649 1.00 0.00 C ATOM 52 O THR A 5 -29.031 -18.265 -52.332 1.00 0.00 O ATOM 53 CB THR A 5 -28.268 -17.714 -49.181 1.00 0.00 C ATOM 54 OG1 THR A 5 -29.641 -17.779 -48.864 1.00 0.00 O ATOM 55 CG2 THR A 5 -27.543 -16.939 -48.080 1.00 0.00 C ATOM 0 H THR A 5 -30.024 -16.476 -51.212 1.00 0.00 H new ATOM 0 HA THR A 5 -27.187 -16.406 -50.508 1.00 0.00 H new ATOM 0 HB THR A 5 -27.844 -18.715 -49.257 1.00 0.00 H new ATOM 0 HG1 THR A 5 -29.758 -18.245 -48.010 1.00 0.00 H new ATOM 0 HG21 THR A 5 -27.659 -17.462 -47.131 1.00 0.00 H new ATOM 0 HG22 THR A 5 -26.484 -16.863 -48.326 1.00 0.00 H new ATOM 0 HG23 THR A 5 -27.969 -15.939 -47.998 1.00 0.00 H new ATOM 62 N PRO A 6 -26.887 -18.584 -51.855 1.00 0.00 N ATOM 63 CA PRO A 6 -26.664 -19.588 -52.929 1.00 0.00 C ATOM 64 C PRO A 6 -27.794 -20.614 -52.997 1.00 0.00 C ATOM 65 O PRO A 6 -27.608 -21.780 -52.650 1.00 0.00 O ATOM 66 CB PRO A 6 -25.336 -20.265 -52.554 1.00 0.00 C ATOM 67 CG PRO A 6 -24.861 -19.623 -51.284 1.00 0.00 C ATOM 68 CD PRO A 6 -25.669 -18.342 -51.085 1.00 0.00 C ATOM 0 HA PRO A 6 -26.637 -19.121 -53.914 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -25.475 -21.337 -52.416 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -24.601 -20.139 -53.349 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -24.998 -20.298 -50.439 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -23.796 -19.399 -51.343 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -25.888 -18.165 -50.032 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -25.131 -17.467 -51.450 1.00 0.00 H new ATOM 76 N LEU A 7 -28.963 -20.170 -53.446 1.00 0.00 N ATOM 77 CA LEU A 7 -30.112 -21.059 -53.563 1.00 0.00 C ATOM 78 C LEU A 7 -31.230 -20.389 -54.356 1.00 0.00 C ATOM 79 O LEU A 7 -32.404 -20.726 -54.200 1.00 0.00 O ATOM 80 CB LEU A 7 -30.626 -21.434 -52.170 1.00 0.00 C ATOM 81 CG LEU A 7 -30.977 -22.922 -52.140 1.00 0.00 C ATOM 82 CD1 LEU A 7 -31.346 -23.330 -50.712 1.00 0.00 C ATOM 83 CD2 LEU A 7 -32.166 -23.183 -53.067 1.00 0.00 C ATOM 0 H LEU A 7 -29.139 -19.207 -53.733 1.00 0.00 H new ATOM 0 HA LEU A 7 -29.798 -21.960 -54.090 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -29.867 -21.213 -51.419 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -31.504 -20.837 -51.922 1.00 0.00 H new ATOM 0 HG LEU A 7 -30.119 -23.505 -52.475 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -31.596 -24.391 -50.690 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -30.500 -23.143 -50.050 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -32.204 -22.748 -50.377 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -32.417 -24.243 -53.047 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -33.024 -22.600 -52.731 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -31.905 -22.891 -54.084 1.00 0.00 H new