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 -67:sc= 0.993 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 -29.369 -10.005 -45.785 1.00 0.00 N ATOM 22 CA THR A 3 -29.635 -11.287 -45.142 1.00 0.00 C ATOM 23 C THR A 3 -30.415 -12.204 -46.079 1.00 0.00 C ATOM 24 O THR A 3 -31.637 -12.312 -45.979 1.00 0.00 O ATOM 25 CB THR A 3 -30.432 -11.070 -43.854 1.00 0.00 C ATOM 26 OG1 THR A 3 -31.130 -12.263 -43.526 1.00 0.00 O ATOM 27 CG2 THR A 3 -31.431 -9.931 -44.056 1.00 0.00 C ATOM 0 HA THR A 3 -28.681 -11.758 -44.903 1.00 0.00 H new ATOM 0 HB THR A 3 -29.751 -10.812 -43.043 1.00 0.00 H new ATOM 0 HG1 THR A 3 -31.822 -12.433 -44.199 1.00 0.00 H new ATOM 0 HG21 THR A 3 -31.998 -9.777 -43.138 1.00 0.00 H new ATOM 0 HG22 THR A 3 -30.894 -9.017 -44.308 1.00 0.00 H new ATOM 0 HG23 THR A 3 -32.114 -10.186 -44.866 1.00 0.00 H new ATOM 35 N THR A 4 -29.702 -12.861 -46.987 1.00 0.00 N ATOM 36 CA THR A 4 -30.339 -13.767 -47.935 1.00 0.00 C ATOM 37 C THR A 4 -29.379 -14.882 -48.339 1.00 0.00 C ATOM 38 O THR A 4 -28.281 -14.996 -47.795 1.00 0.00 O ATOM 39 CB THR A 4 -30.779 -12.993 -49.180 1.00 0.00 C ATOM 40 OG1 THR A 4 -30.253 -11.675 -49.126 1.00 0.00 O ATOM 41 CG2 THR A 4 -32.306 -12.934 -49.234 1.00 0.00 C ATOM 0 H THR A 4 -28.690 -12.784 -47.086 1.00 0.00 H new ATOM 0 HA THR A 4 -31.211 -14.211 -47.456 1.00 0.00 H new ATOM 0 HB THR A 4 -30.407 -13.497 -50.072 1.00 0.00 H new ATOM 0 HG1 THR A 4 -30.532 -11.178 -49.923 1.00 0.00 H new ATOM 0 HG21 THR A 4 -32.618 -12.383 -50.121 1.00 0.00 H new ATOM 0 HG22 THR A 4 -32.708 -13.946 -49.276 1.00 0.00 H new ATOM 0 HG23 THR A 4 -32.682 -12.431 -48.343 1.00 0.00 H new ATOM 49 N THR A 5 -29.801 -15.701 -49.296 1.00 0.00 N ATOM 50 CA THR A 5 -28.972 -16.806 -49.763 1.00 0.00 C ATOM 51 C THR A 5 -29.217 -17.070 -51.245 1.00 0.00 C ATOM 52 O THR A 5 -30.272 -16.733 -51.781 1.00 0.00 O ATOM 53 CB THR A 5 -29.284 -18.071 -48.959 1.00 0.00 C ATOM 54 OG1 THR A 5 -30.672 -18.315 -49.023 1.00 0.00 O ATOM 55 CG2 THR A 5 -28.886 -17.866 -47.496 1.00 0.00 C ATOM 0 H THR A 5 -30.706 -15.622 -49.761 1.00 0.00 H new ATOM 0 HA THR A 5 -27.926 -16.535 -49.621 1.00 0.00 H new ATOM 0 HB THR A 5 -28.728 -18.913 -49.371 1.00 0.00 H new ATOM 0 HG1 THR A 5 -30.886 -19.124 -48.513 1.00 0.00 H new ATOM 0 HG21 THR A 5 -29.110 -18.769 -46.928 1.00 0.00 H new ATOM 0 HG22 THR A 5 -27.818 -17.655 -47.436 1.00 0.00 H new ATOM 0 HG23 THR A 5 -29.446 -17.028 -47.081 1.00 0.00 H new ATOM 62 N PRO A 6 -28.261 -17.664 -51.907 1.00 0.00 N ATOM 63 CA PRO A 6 -28.354 -17.977 -53.358 1.00 0.00 C ATOM 64 C PRO A 6 -29.709 -18.572 -53.730 1.00 0.00 C ATOM 65 O PRO A 6 -30.167 -19.532 -53.109 1.00 0.00 O ATOM 66 CB PRO A 6 -27.226 -18.993 -53.604 1.00 0.00 C ATOM 67 CG PRO A 6 -26.544 -19.219 -52.287 1.00 0.00 C ATOM 68 CD PRO A 6 -26.986 -18.103 -51.343 1.00 0.00 C ATOM 0 HA PRO A 6 -28.256 -17.080 -53.969 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -27.628 -19.928 -53.996 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -26.521 -18.614 -54.344 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -26.811 -20.194 -51.879 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -25.461 -19.211 -52.410 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -27.102 -18.464 -50.321 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -26.259 -17.291 -51.313 1.00 0.00 H new ATOM 76 N LEU A 7 -30.345 -17.996 -54.744 1.00 0.00 N ATOM 77 CA LEU A 7 -31.647 -18.478 -55.189 1.00 0.00 C ATOM 78 C LEU A 7 -31.507 -19.818 -55.905 1.00 0.00 C ATOM 79 O LEU A 7 -30.600 -20.007 -56.716 1.00 0.00 O ATOM 80 CB LEU A 7 -32.287 -17.458 -56.134 1.00 0.00 C ATOM 81 CG LEU A 7 -32.434 -16.117 -55.413 1.00 0.00 C ATOM 82 CD1 LEU A 7 -31.318 -15.171 -55.861 1.00 0.00 C ATOM 83 CD2 LEU A 7 -33.792 -15.500 -55.756 1.00 0.00 C ATOM 0 H LEU A 7 -29.983 -17.200 -55.270 1.00 0.00 H new ATOM 0 HA LEU A 7 -32.282 -18.611 -54.313 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -31.673 -17.338 -57.026 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -33.263 -17.814 -56.464 1.00 0.00 H new ATOM 0 HG LEU A 7 -32.367 -16.275 -54.337 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -31.423 -14.215 -55.347 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -30.350 -15.609 -55.618 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -31.385 -15.013 -56.937 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -33.898 -14.544 -55.243 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -33.859 -15.343 -56.833 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -34.588 -16.173 -55.438 1.00 0.00 H new