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 180:sc= -0.0586 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0.0653 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 21 N THR A 3 -29.982 -12.026 -47.144 1.00 0.00 N ATOM 22 CA THR A 3 -28.769 -12.230 -47.926 1.00 0.00 C ATOM 23 C THR A 3 -29.017 -13.233 -49.048 1.00 0.00 C ATOM 24 O THR A 3 -29.932 -14.053 -48.970 1.00 0.00 O ATOM 25 CB THR A 3 -27.644 -12.740 -47.022 1.00 0.00 C ATOM 26 OG1 THR A 3 -26.504 -13.042 -47.813 1.00 0.00 O ATOM 27 CG2 THR A 3 -28.107 -13.999 -46.288 1.00 0.00 C ATOM 0 HA THR A 3 -28.478 -11.276 -48.365 1.00 0.00 H new ATOM 0 HB THR A 3 -27.387 -11.972 -46.292 1.00 0.00 H new ATOM 0 HG1 THR A 3 -25.782 -13.367 -47.236 1.00 0.00 H new ATOM 0 HG21 THR A 3 -27.305 -14.361 -45.645 1.00 0.00 H new ATOM 0 HG22 THR A 3 -28.982 -13.765 -45.681 1.00 0.00 H new ATOM 0 HG23 THR A 3 -28.365 -14.770 -47.014 1.00 0.00 H new ATOM 35 N THR A 4 -28.195 -13.163 -50.090 1.00 0.00 N ATOM 36 CA THR A 4 -28.335 -14.071 -51.223 1.00 0.00 C ATOM 37 C THR A 4 -27.491 -15.323 -51.013 1.00 0.00 C ATOM 38 O THR A 4 -26.322 -15.240 -50.639 1.00 0.00 O ATOM 39 CB THR A 4 -27.898 -13.369 -52.511 1.00 0.00 C ATOM 40 OG1 THR A 4 -26.874 -12.431 -52.214 1.00 0.00 O ATOM 41 CG2 THR A 4 -29.094 -12.643 -53.130 1.00 0.00 C ATOM 0 H THR A 4 -27.431 -12.493 -50.174 1.00 0.00 H new ATOM 0 HA THR A 4 -29.382 -14.362 -51.305 1.00 0.00 H new ATOM 0 HB THR A 4 -27.520 -14.108 -53.217 1.00 0.00 H new ATOM 0 HG1 THR A 4 -26.592 -11.982 -53.038 1.00 0.00 H new ATOM 0 HG21 THR A 4 -28.782 -12.143 -54.047 1.00 0.00 H new ATOM 0 HG22 THR A 4 -29.879 -13.364 -53.359 1.00 0.00 H new ATOM 0 HG23 THR A 4 -29.475 -11.903 -52.426 1.00 0.00 H new ATOM 49 N THR A 5 -28.092 -16.483 -51.257 1.00 0.00 N ATOM 50 CA THR A 5 -27.389 -17.748 -51.082 1.00 0.00 C ATOM 51 C THR A 5 -27.928 -18.799 -52.047 1.00 0.00 C ATOM 52 O THR A 5 -29.046 -18.683 -52.548 1.00 0.00 O ATOM 53 CB THR A 5 -27.553 -18.243 -49.642 1.00 0.00 C ATOM 54 OG1 THR A 5 -28.776 -17.755 -49.135 1.00 0.00 O ATOM 55 CG2 THR A 5 -26.411 -17.707 -48.777 1.00 0.00 C ATOM 0 H THR A 5 -29.057 -16.573 -51.574 1.00 0.00 H new ATOM 0 HA THR A 5 -26.332 -17.586 -51.292 1.00 0.00 H new ATOM 0 HB THR A 5 -27.539 -19.333 -49.626 1.00 0.00 H new ATOM 0 HG1 THR A 5 -28.895 -18.066 -48.213 1.00 0.00 H new ATOM 0 HG21 THR A 5 -26.532 -18.062 -47.754 1.00 0.00 H new ATOM 0 HG22 THR A 5 -25.458 -18.059 -49.173 1.00 0.00 H new ATOM 0 HG23 THR A 5 -26.427 -16.617 -48.787 1.00 0.00 H new ATOM 62 N PRO A 6 -27.152 -19.814 -52.311 1.00 0.00 N ATOM 63 CA PRO A 6 -27.537 -20.908 -53.243 1.00 0.00 C ATOM 64 C PRO A 6 -28.970 -21.379 -53.011 1.00 0.00 C ATOM 65 O PRO A 6 -29.201 -22.424 -52.403 1.00 0.00 O ATOM 66 CB PRO A 6 -26.538 -22.038 -52.943 1.00 0.00 C ATOM 67 CG PRO A 6 -25.631 -21.544 -51.854 1.00 0.00 C ATOM 68 CD PRO A 6 -25.821 -20.032 -51.748 1.00 0.00 C ATOM 0 HA PRO A 6 -27.504 -20.579 -54.282 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -27.061 -22.942 -52.629 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -25.966 -22.294 -53.835 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -25.870 -22.028 -50.907 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -24.593 -21.785 -52.081 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -25.762 -19.692 -50.714 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -25.056 -19.491 -52.306 1.00 0.00 H new ATOM 76 N LEU A 7 -29.930 -20.599 -53.501 1.00 0.00 N ATOM 77 CA LEU A 7 -31.337 -20.949 -53.348 1.00 0.00 C ATOM 78 C LEU A 7 -32.208 -20.072 -54.243 1.00 0.00 C ATOM 79 O LEU A 7 -33.425 -20.006 -54.069 1.00 0.00 O ATOM 80 CB LEU A 7 -31.763 -20.773 -51.889 1.00 0.00 C ATOM 81 CG LEU A 7 -32.939 -21.702 -51.585 1.00 0.00 C ATOM 82 CD1 LEU A 7 -32.442 -23.146 -51.503 1.00 0.00 C ATOM 83 CD2 LEU A 7 -33.568 -21.305 -50.248 1.00 0.00 C ATOM 0 H LEU A 7 -29.760 -19.728 -54.003 1.00 0.00 H new ATOM 0 HA LEU A 7 -31.467 -21.991 -53.642 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -30.928 -20.997 -51.226 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -32.047 -19.737 -51.705 1.00 0.00 H new ATOM 0 HG LEU A 7 -33.682 -21.618 -52.378 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -33.281 -23.808 -51.286 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -31.992 -23.430 -52.454 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -31.699 -23.231 -50.710 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -34.407 -21.966 -50.030 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -32.824 -21.390 -49.456 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -33.923 -20.276 -50.304 1.00 0.00 H new