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 33:sc= 0.104 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 -30.547 -11.076 -46.628 1.00 0.00 N ATOM 22 CA THR A 3 -29.433 -11.987 -46.866 1.00 0.00 C ATOM 23 C THR A 3 -29.667 -12.797 -48.137 1.00 0.00 C ATOM 24 O THR A 3 -30.782 -12.849 -48.656 1.00 0.00 O ATOM 25 CB THR A 3 -29.270 -12.936 -45.676 1.00 0.00 C ATOM 26 OG1 THR A 3 -29.037 -12.178 -44.497 1.00 0.00 O ATOM 27 CG2 THR A 3 -28.088 -13.873 -45.926 1.00 0.00 C ATOM 0 HA THR A 3 -28.524 -11.397 -46.986 1.00 0.00 H new ATOM 0 HB THR A 3 -30.178 -13.527 -45.555 1.00 0.00 H new ATOM 0 HG1 THR A 3 -29.516 -11.325 -44.556 1.00 0.00 H new ATOM 0 HG21 THR A 3 -27.973 -14.548 -45.078 1.00 0.00 H new ATOM 0 HG22 THR A 3 -28.269 -14.454 -46.830 1.00 0.00 H new ATOM 0 HG23 THR A 3 -27.178 -13.286 -46.048 1.00 0.00 H new ATOM 35 N THR A 4 -28.608 -13.430 -48.633 1.00 0.00 N ATOM 36 CA THR A 4 -28.710 -14.235 -49.845 1.00 0.00 C ATOM 37 C THR A 4 -27.690 -15.369 -49.822 1.00 0.00 C ATOM 38 O THR A 4 -26.611 -15.234 -49.246 1.00 0.00 O ATOM 39 CB THR A 4 -28.473 -13.358 -51.077 1.00 0.00 C ATOM 40 OG1 THR A 4 -27.987 -12.088 -50.665 1.00 0.00 O ATOM 41 CG2 THR A 4 -29.787 -13.182 -51.840 1.00 0.00 C ATOM 0 H THR A 4 -27.677 -13.402 -48.218 1.00 0.00 H new ATOM 0 HA THR A 4 -29.712 -14.663 -49.891 1.00 0.00 H new ATOM 0 HB THR A 4 -27.739 -13.834 -51.728 1.00 0.00 H new ATOM 0 HG1 THR A 4 -27.833 -11.525 -51.453 1.00 0.00 H new ATOM 0 HG21 THR A 4 -29.618 -12.557 -52.717 1.00 0.00 H new ATOM 0 HG22 THR A 4 -30.158 -14.157 -52.155 1.00 0.00 H new ATOM 0 HG23 THR A 4 -30.523 -12.706 -51.192 1.00 0.00 H new ATOM 49 N THR A 5 -28.041 -16.486 -50.451 1.00 0.00 N ATOM 50 CA THR A 5 -27.147 -17.637 -50.496 1.00 0.00 C ATOM 51 C THR A 5 -27.354 -18.426 -51.785 1.00 0.00 C ATOM 52 O THR A 5 -28.403 -18.332 -52.422 1.00 0.00 O ATOM 53 CB THR A 5 -27.406 -18.547 -49.292 1.00 0.00 C ATOM 54 OG1 THR A 5 -28.752 -18.400 -48.898 1.00 0.00 O ATOM 55 CG2 THR A 5 -26.503 -18.136 -48.128 1.00 0.00 C ATOM 0 H THR A 5 -28.930 -16.618 -50.933 1.00 0.00 H new ATOM 0 HA THR A 5 -26.119 -17.276 -50.465 1.00 0.00 H new ATOM 0 HB THR A 5 -27.197 -19.582 -49.564 1.00 0.00 H new ATOM 0 HG1 THR A 5 -28.933 -18.979 -48.128 1.00 0.00 H new ATOM 0 HG21 THR A 5 -26.691 -18.787 -47.274 1.00 0.00 H new ATOM 0 HG22 THR A 5 -25.459 -18.225 -48.428 1.00 0.00 H new ATOM 0 HG23 THR A 5 -26.714 -17.103 -47.851 1.00 0.00 H new ATOM 62 N PRO A 6 -26.374 -19.195 -52.173 1.00 0.00 N ATOM 63 CA PRO A 6 -26.428 -20.015 -53.413 1.00 0.00 C ATOM 64 C PRO A 6 -27.765 -20.738 -53.562 1.00 0.00 C ATOM 65 O PRO A 6 -27.858 -21.944 -53.335 1.00 0.00 O ATOM 66 CB PRO A 6 -25.278 -21.023 -53.258 1.00 0.00 C ATOM 67 CG PRO A 6 -24.620 -20.739 -51.939 1.00 0.00 C ATOM 68 CD PRO A 6 -25.104 -19.369 -51.471 1.00 0.00 C ATOM 0 HA PRO A 6 -26.331 -19.398 -54.306 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -25.655 -22.045 -53.289 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -24.564 -20.922 -54.075 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -24.877 -21.507 -51.209 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -23.535 -20.748 -52.042 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -25.236 -19.338 -50.389 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -24.393 -18.583 -51.728 1.00 0.00 H new ATOM 76 N LEU A 7 -28.796 -19.993 -53.946 1.00 0.00 N ATOM 77 CA LEU A 7 -30.121 -20.573 -54.128 1.00 0.00 C ATOM 78 C LEU A 7 -31.041 -19.594 -54.848 1.00 0.00 C ATOM 79 O LEU A 7 -30.607 -18.854 -55.730 1.00 0.00 O ATOM 80 CB LEU A 7 -30.723 -20.938 -52.769 1.00 0.00 C ATOM 81 CG LEU A 7 -31.760 -22.046 -52.950 1.00 0.00 C ATOM 82 CD1 LEU A 7 -31.080 -23.410 -52.807 1.00 0.00 C ATOM 83 CD2 LEU A 7 -32.847 -21.905 -51.883 1.00 0.00 C ATOM 0 H LEU A 7 -28.740 -18.992 -54.136 1.00 0.00 H new ATOM 0 HA LEU A 7 -30.022 -21.473 -54.735 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -29.938 -21.268 -52.089 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -31.188 -20.061 -52.318 1.00 0.00 H new ATOM 0 HG LEU A 7 -32.209 -21.966 -53.940 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -31.819 -24.200 -52.936 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -30.304 -23.511 -53.566 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -30.631 -23.491 -51.817 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -33.587 -22.695 -52.011 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -32.398 -21.986 -50.893 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -33.332 -20.934 -51.983 1.00 0.00 H new