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 -77:sc= 0.639 USER MOD Set 1.2: A 4 THR OG1 : rot 180:sc= 0.718 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 21 N THR A 3 -28.509 -9.933 -46.920 1.00 0.00 N ATOM 22 CA THR A 3 -29.340 -9.378 -47.982 1.00 0.00 C ATOM 23 C THR A 3 -30.001 -10.495 -48.783 1.00 0.00 C ATOM 24 O THR A 3 -31.207 -10.463 -49.033 1.00 0.00 O ATOM 25 CB THR A 3 -28.488 -8.514 -48.914 1.00 0.00 C ATOM 26 OG1 THR A 3 -28.817 -8.811 -50.263 1.00 0.00 O ATOM 27 CG2 THR A 3 -27.006 -8.806 -48.672 1.00 0.00 C ATOM 0 HA THR A 3 -30.117 -8.764 -47.527 1.00 0.00 H new ATOM 0 HB THR A 3 -28.685 -7.461 -48.715 1.00 0.00 H new ATOM 0 HG1 THR A 3 -28.400 -9.659 -50.522 1.00 0.00 H new ATOM 0 HG21 THR A 3 -26.400 -8.190 -49.337 1.00 0.00 H new ATOM 0 HG22 THR A 3 -26.755 -8.578 -47.636 1.00 0.00 H new ATOM 0 HG23 THR A 3 -26.805 -9.859 -48.870 1.00 0.00 H new ATOM 35 N THR A 4 -29.206 -11.481 -49.184 1.00 0.00 N ATOM 36 CA THR A 4 -29.727 -12.602 -49.957 1.00 0.00 C ATOM 37 C THR A 4 -28.913 -13.864 -49.692 1.00 0.00 C ATOM 38 O THR A 4 -27.971 -13.853 -48.899 1.00 0.00 O ATOM 39 CB THR A 4 -29.683 -12.273 -51.452 1.00 0.00 C ATOM 40 OG1 THR A 4 -28.936 -11.080 -51.650 1.00 0.00 O ATOM 41 CG2 THR A 4 -31.106 -12.080 -51.975 1.00 0.00 C ATOM 0 H THR A 4 -28.206 -11.527 -48.988 1.00 0.00 H new ATOM 0 HA THR A 4 -30.759 -12.777 -49.652 1.00 0.00 H new ATOM 0 HB THR A 4 -29.209 -13.093 -51.992 1.00 0.00 H new ATOM 0 HG1 THR A 4 -28.905 -10.868 -52.606 1.00 0.00 H new ATOM 0 HG21 THR A 4 -31.074 -11.846 -53.039 1.00 0.00 H new ATOM 0 HG22 THR A 4 -31.677 -12.996 -51.822 1.00 0.00 H new ATOM 0 HG23 THR A 4 -31.583 -11.261 -51.437 1.00 0.00 H new ATOM 49 N THR A 5 -29.280 -14.951 -50.364 1.00 0.00 N ATOM 50 CA THR A 5 -28.576 -16.216 -50.193 1.00 0.00 C ATOM 51 C THR A 5 -28.586 -17.015 -51.493 1.00 0.00 C ATOM 52 O THR A 5 -29.468 -16.840 -52.334 1.00 0.00 O ATOM 53 CB THR A 5 -29.237 -17.051 -49.094 1.00 0.00 C ATOM 54 OG1 THR A 5 -30.631 -17.094 -49.319 1.00 0.00 O ATOM 55 CG2 THR A 5 -28.971 -16.397 -47.738 1.00 0.00 C ATOM 0 H THR A 5 -30.055 -14.981 -51.027 1.00 0.00 H new ATOM 0 HA THR A 5 -27.547 -15.991 -49.913 1.00 0.00 H new ATOM 0 HB THR A 5 -28.829 -18.062 -49.104 1.00 0.00 H new ATOM 0 HG1 THR A 5 -31.059 -17.629 -48.619 1.00 0.00 H new ATOM 0 HG21 THR A 5 -29.440 -16.988 -46.951 1.00 0.00 H new ATOM 0 HG22 THR A 5 -27.896 -16.347 -47.563 1.00 0.00 H new ATOM 0 HG23 THR A 5 -29.387 -15.390 -47.732 1.00 0.00 H new ATOM 62 N PRO A 6 -27.631 -17.887 -51.663 1.00 0.00 N ATOM 63 CA PRO A 6 -27.518 -18.735 -52.880 1.00 0.00 C ATOM 64 C PRO A 6 -28.864 -19.326 -53.288 1.00 0.00 C ATOM 65 O PRO A 6 -29.390 -20.218 -52.622 1.00 0.00 O ATOM 66 CB PRO A 6 -26.533 -19.848 -52.481 1.00 0.00 C ATOM 67 CG PRO A 6 -26.130 -19.587 -51.059 1.00 0.00 C ATOM 68 CD PRO A 6 -26.552 -18.160 -50.715 1.00 0.00 C ATOM 0 HA PRO A 6 -27.179 -18.160 -53.742 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -27.000 -20.828 -52.576 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -25.662 -19.845 -53.136 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -26.609 -20.300 -50.388 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -25.054 -19.708 -50.937 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -26.894 -18.080 -49.683 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -25.727 -17.458 -50.833 1.00 0.00 H new ATOM 76 N LEU A 7 -29.418 -18.821 -54.385 1.00 0.00 N ATOM 77 CA LEU A 7 -30.707 -19.303 -54.870 1.00 0.00 C ATOM 78 C LEU A 7 -30.567 -20.697 -55.472 1.00 0.00 C ATOM 79 O LEU A 7 -29.456 -21.179 -55.694 1.00 0.00 O ATOM 80 CB LEU A 7 -31.260 -18.343 -55.924 1.00 0.00 C ATOM 81 CG LEU A 7 -30.340 -18.340 -57.145 1.00 0.00 C ATOM 82 CD1 LEU A 7 -31.024 -19.067 -58.304 1.00 0.00 C ATOM 83 CD2 LEU A 7 -30.045 -16.895 -57.556 1.00 0.00 C ATOM 0 H LEU A 7 -28.999 -18.084 -54.952 1.00 0.00 H new ATOM 0 HA LEU A 7 -31.396 -19.352 -54.026 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -32.266 -18.646 -56.214 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -31.336 -17.337 -55.511 1.00 0.00 H new ATOM 0 HG LEU A 7 -29.408 -18.848 -56.897 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -30.367 -19.064 -59.174 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -31.237 -20.096 -58.013 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -31.956 -18.560 -58.552 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -29.389 -16.891 -58.427 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -30.978 -16.389 -57.803 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -29.557 -16.375 -56.732 1.00 0.00 H new