USER MOD reduce.3.24.130724 H: found=0, std=0, add=38, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 39 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 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0.541 USER MOD Single : A 5 THR OG1 : rot 180:sc= -0.223 USER MOD ----------------------------------------------------------------- ATOM 21 N THR A 3 -31.923 42.146 150.011 1.00 0.00 N ATOM 22 CA THR A 3 -31.188 41.144 150.775 1.00 0.00 C ATOM 23 C THR A 3 -30.890 41.656 152.181 1.00 0.00 C ATOM 24 O THR A 3 -30.464 42.797 152.360 1.00 0.00 O ATOM 25 CB THR A 3 -29.875 40.804 150.065 1.00 0.00 C ATOM 26 OG1 THR A 3 -28.833 40.704 151.024 1.00 0.00 O ATOM 27 CG2 THR A 3 -29.540 41.903 149.056 1.00 0.00 C ATOM 0 HA THR A 3 -31.803 40.247 150.849 1.00 0.00 H new ATOM 0 HB THR A 3 -29.979 39.854 149.542 1.00 0.00 H new ATOM 0 HG1 THR A 3 -27.992 40.485 150.571 1.00 0.00 H new ATOM 0 HG21 THR A 3 -28.605 41.660 148.551 1.00 0.00 H new ATOM 0 HG22 THR A 3 -30.341 41.978 148.321 1.00 0.00 H new ATOM 0 HG23 THR A 3 -29.435 42.855 149.576 1.00 0.00 H new ATOM 35 N THR A 4 -31.117 40.804 153.176 1.00 0.00 N ATOM 36 CA THR A 4 -30.869 41.181 154.562 1.00 0.00 C ATOM 37 C THR A 4 -29.433 40.854 154.958 1.00 0.00 C ATOM 38 O THR A 4 -28.534 40.844 154.118 1.00 0.00 O ATOM 39 CB THR A 4 -31.837 40.439 155.487 1.00 0.00 C ATOM 40 OG1 THR A 4 -31.739 40.974 156.799 1.00 0.00 O ATOM 41 CG2 THR A 4 -31.482 38.952 155.512 1.00 0.00 C ATOM 0 H THR A 4 -31.470 39.855 153.050 1.00 0.00 H new ATOM 0 HA THR A 4 -31.025 42.255 154.660 1.00 0.00 H new ATOM 0 HB THR A 4 -32.856 40.560 155.120 1.00 0.00 H new ATOM 0 HG1 THR A 4 -32.359 40.501 157.392 1.00 0.00 H new ATOM 0 HG21 THR A 4 -32.172 38.424 156.171 1.00 0.00 H new ATOM 0 HG22 THR A 4 -31.558 38.543 154.505 1.00 0.00 H new ATOM 0 HG23 THR A 4 -30.463 38.827 155.878 1.00 0.00 H new ATOM 49 N THR A 5 -29.225 40.586 156.243 1.00 0.00 N ATOM 50 CA THR A 5 -27.893 40.259 156.740 1.00 0.00 C ATOM 51 C THR A 5 -27.579 38.785 156.503 1.00 0.00 C ATOM 52 O THR A 5 -28.483 37.968 156.319 1.00 0.00 O ATOM 53 CB THR A 5 -27.803 40.569 158.236 1.00 0.00 C ATOM 54 OG1 THR A 5 -27.246 39.451 158.916 1.00 0.00 O ATOM 55 CG2 THR A 5 -29.200 40.858 158.785 1.00 0.00 C ATOM 0 H THR A 5 -29.956 40.589 156.955 1.00 0.00 H new ATOM 0 HA THR A 5 -27.165 40.864 156.200 1.00 0.00 H new ATOM 0 HB THR A 5 -27.169 41.442 158.389 1.00 0.00 H new ATOM 0 HG1 THR A 5 -27.186 39.648 159.874 1.00 0.00 H new ATOM 0 HG21 THR A 5 -29.134 41.078 159.850 1.00 0.00 H new ATOM 0 HG22 THR A 5 -29.626 41.715 158.263 1.00 0.00 H new ATOM 0 HG23 THR A 5 -29.838 39.987 158.634 1.00 0.00 H new ATOM 63 N PRO A 6 -26.322 38.439 156.506 1.00 0.00 N ATOM 64 CA PRO A 6 -25.864 37.040 156.285 1.00 0.00 C ATOM 65 C PRO A 6 -26.696 36.036 157.079 1.00 0.00 C ATOM 66 O PRO A 6 -27.550 36.417 157.879 1.00 0.00 O ATOM 67 CB PRO A 6 -24.403 37.035 156.759 1.00 0.00 C ATOM 68 CG PRO A 6 -24.089 38.424 157.233 1.00 0.00 C ATOM 69 CD PRO A 6 -25.194 39.344 156.719 1.00 0.00 C ATOM 0 HA PRO A 6 -25.969 36.742 155.242 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -24.261 36.312 157.563 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -23.736 36.745 155.948 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -24.039 38.456 158.321 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -23.117 38.746 156.860 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -25.436 40.123 157.442 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -24.902 39.845 155.796 1.00 0.00 H new ATOM 77 N LEU A 7 -26.439 34.752 156.850 1.00 0.00 N ATOM 78 CA LEU A 7 -27.170 33.701 157.550 1.00 0.00 C ATOM 79 C LEU A 7 -26.420 33.274 158.808 1.00 0.00 C ATOM 80 O LEU A 7 -26.436 33.974 159.820 1.00 0.00 O ATOM 81 CB LEU A 7 -27.355 32.493 156.630 1.00 0.00 C ATOM 82 CG LEU A 7 -26.071 32.253 155.835 1.00 0.00 C ATOM 83 CD1 LEU A 7 -25.845 30.750 155.672 1.00 0.00 C ATOM 84 CD2 LEU A 7 -26.198 32.901 154.455 1.00 0.00 C ATOM 0 H LEU A 7 -25.737 34.416 156.191 1.00 0.00 H new ATOM 0 HA LEU A 7 -28.146 34.092 157.837 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -27.601 31.609 157.219 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -28.189 32.665 155.950 1.00 0.00 H new ATOM 0 HG LEU A 7 -25.227 32.692 156.367 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -24.930 30.579 155.105 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -25.755 30.287 156.655 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -26.689 30.311 155.140 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -25.283 32.731 153.887 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -27.042 32.462 153.923 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -26.359 33.973 154.570 1.00 0.00 H new