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= -0.0986 USER MOD Set 1.2: A 4 THR OG1 : rot 180:sc= 0.371 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 21 N THR A 3 -29.123 -10.511 -46.171 1.00 0.00 N ATOM 22 CA THR A 3 -29.802 -9.747 -47.211 1.00 0.00 C ATOM 23 C THR A 3 -30.355 -10.677 -48.286 1.00 0.00 C ATOM 24 O THR A 3 -31.506 -10.545 -48.703 1.00 0.00 O ATOM 25 CB THR A 3 -28.829 -8.751 -47.846 1.00 0.00 C ATOM 26 OG1 THR A 3 -27.837 -9.460 -48.576 1.00 0.00 O ATOM 27 CG2 THR A 3 -28.161 -7.917 -46.752 1.00 0.00 C ATOM 0 HA THR A 3 -30.631 -9.205 -46.755 1.00 0.00 H new ATOM 0 HB THR A 3 -29.374 -8.090 -48.520 1.00 0.00 H new ATOM 0 HG1 THR A 3 -28.212 -9.763 -49.429 1.00 0.00 H new ATOM 0 HG21 THR A 3 -27.469 -7.208 -47.206 1.00 0.00 H new ATOM 0 HG22 THR A 3 -28.922 -7.373 -46.193 1.00 0.00 H new ATOM 0 HG23 THR A 3 -27.615 -8.575 -46.075 1.00 0.00 H new ATOM 35 N THR A 4 -29.528 -11.618 -48.730 1.00 0.00 N ATOM 36 CA THR A 4 -29.945 -12.565 -49.757 1.00 0.00 C ATOM 37 C THR A 4 -29.208 -13.890 -49.595 1.00 0.00 C ATOM 38 O THR A 4 -28.329 -14.022 -48.744 1.00 0.00 O ATOM 39 CB THR A 4 -29.663 -11.988 -51.146 1.00 0.00 C ATOM 40 OG1 THR A 4 -28.706 -10.942 -51.037 1.00 0.00 O ATOM 41 CG2 THR A 4 -30.958 -11.437 -51.744 1.00 0.00 C ATOM 0 H THR A 4 -28.572 -11.745 -48.398 1.00 0.00 H new ATOM 0 HA THR A 4 -31.015 -12.742 -49.648 1.00 0.00 H new ATOM 0 HB THR A 4 -29.272 -12.773 -51.794 1.00 0.00 H new ATOM 0 HG1 THR A 4 -28.523 -10.572 -51.926 1.00 0.00 H new ATOM 0 HG21 THR A 4 -30.756 -11.026 -52.733 1.00 0.00 H new ATOM 0 HG22 THR A 4 -31.691 -12.240 -51.827 1.00 0.00 H new ATOM 0 HG23 THR A 4 -31.352 -10.652 -51.099 1.00 0.00 H new ATOM 49 N THR A 5 -29.573 -14.869 -50.417 1.00 0.00 N ATOM 50 CA THR A 5 -28.940 -16.181 -50.355 1.00 0.00 C ATOM 51 C THR A 5 -28.896 -16.821 -51.739 1.00 0.00 C ATOM 52 O THR A 5 -29.693 -16.486 -52.616 1.00 0.00 O ATOM 53 CB THR A 5 -29.711 -17.088 -49.394 1.00 0.00 C ATOM 54 OG1 THR A 5 -31.073 -17.076 -49.759 1.00 0.00 O ATOM 55 CG2 THR A 5 -29.578 -16.563 -47.964 1.00 0.00 C ATOM 0 H THR A 5 -30.298 -14.780 -51.129 1.00 0.00 H new ATOM 0 HA THR A 5 -27.919 -16.055 -49.994 1.00 0.00 H new ATOM 0 HB THR A 5 -29.309 -18.100 -49.446 1.00 0.00 H new ATOM 0 HG1 THR A 5 -31.579 -17.655 -49.152 1.00 0.00 H new ATOM 0 HG21 THR A 5 -30.129 -17.213 -47.285 1.00 0.00 H new ATOM 0 HG22 THR A 5 -28.526 -16.548 -47.678 1.00 0.00 H new ATOM 0 HG23 THR A 5 -29.984 -15.553 -47.908 1.00 0.00 H new ATOM 62 N PRO A 6 -27.983 -17.731 -51.942 1.00 0.00 N ATOM 63 CA PRO A 6 -27.808 -18.426 -53.245 1.00 0.00 C ATOM 64 C PRO A 6 -29.142 -18.868 -53.842 1.00 0.00 C ATOM 65 O PRO A 6 -30.047 -19.287 -53.120 1.00 0.00 O ATOM 66 CB PRO A 6 -26.929 -19.643 -52.917 1.00 0.00 C ATOM 67 CG PRO A 6 -26.643 -19.593 -51.444 1.00 0.00 C ATOM 68 CD PRO A 6 -27.015 -18.197 -50.951 1.00 0.00 C ATOM 0 HA PRO A 6 -27.360 -17.770 -53.991 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -27.440 -20.570 -53.180 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -26.003 -19.616 -53.491 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -27.219 -20.352 -50.916 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -25.590 -19.800 -51.251 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -27.447 -18.227 -49.951 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -26.144 -17.543 -50.902 1.00 0.00 H new ATOM 76 N LEU A 7 -29.255 -18.771 -55.163 1.00 0.00 N ATOM 77 CA LEU A 7 -30.483 -19.167 -55.845 1.00 0.00 C ATOM 78 C LEU A 7 -30.642 -20.683 -55.821 1.00 0.00 C ATOM 79 O LEU A 7 -30.054 -21.393 -56.638 1.00 0.00 O ATOM 80 CB LEU A 7 -30.456 -18.677 -57.294 1.00 0.00 C ATOM 81 CG LEU A 7 -31.226 -17.361 -57.402 1.00 0.00 C ATOM 82 CD1 LEU A 7 -30.495 -16.273 -56.613 1.00 0.00 C ATOM 83 CD2 LEU A 7 -31.322 -16.946 -58.872 1.00 0.00 C ATOM 0 H LEU A 7 -28.519 -18.425 -55.778 1.00 0.00 H new ATOM 0 HA LEU A 7 -31.328 -18.716 -55.325 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -29.426 -18.536 -57.622 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -30.900 -19.425 -57.950 1.00 0.00 H new ATOM 0 HG LEU A 7 -32.228 -17.493 -56.994 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -31.045 -15.335 -56.691 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -30.426 -16.567 -55.566 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -29.492 -16.140 -57.019 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -31.871 -16.008 -58.950 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -30.319 -16.815 -59.279 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -31.844 -17.720 -59.435 1.00 0.00 H new