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 65:sc= 0.25 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 -28.980 -10.054 -46.457 1.00 0.00 N ATOM 22 CA THR A 3 -29.659 -11.086 -45.682 1.00 0.00 C ATOM 23 C THR A 3 -30.378 -12.063 -46.607 1.00 0.00 C ATOM 24 O THR A 3 -31.605 -12.165 -46.584 1.00 0.00 O ATOM 25 CB THR A 3 -30.669 -10.444 -44.729 1.00 0.00 C ATOM 26 OG1 THR A 3 -31.558 -9.620 -45.469 1.00 0.00 O ATOM 27 CG2 THR A 3 -29.930 -9.598 -43.691 1.00 0.00 C ATOM 0 HA THR A 3 -28.913 -11.632 -45.105 1.00 0.00 H new ATOM 0 HB THR A 3 -31.235 -11.224 -44.220 1.00 0.00 H new ATOM 0 HG1 THR A 3 -32.085 -10.175 -46.082 1.00 0.00 H new ATOM 0 HG21 THR A 3 -30.651 -9.142 -43.013 1.00 0.00 H new ATOM 0 HG22 THR A 3 -29.249 -10.232 -43.123 1.00 0.00 H new ATOM 0 HG23 THR A 3 -29.362 -8.817 -44.196 1.00 0.00 H new ATOM 35 N THR A 4 -29.607 -12.779 -47.418 1.00 0.00 N ATOM 36 CA THR A 4 -30.182 -13.745 -48.348 1.00 0.00 C ATOM 37 C THR A 4 -29.203 -14.884 -48.611 1.00 0.00 C ATOM 38 O THR A 4 -28.121 -14.933 -48.025 1.00 0.00 O ATOM 39 CB THR A 4 -30.534 -13.055 -49.668 1.00 0.00 C ATOM 40 OG1 THR A 4 -29.819 -11.831 -49.765 1.00 0.00 O ATOM 41 CG2 THR A 4 -32.037 -12.777 -49.716 1.00 0.00 C ATOM 0 H THR A 4 -28.590 -12.710 -47.451 1.00 0.00 H new ATOM 0 HA THR A 4 -31.087 -14.156 -47.902 1.00 0.00 H new ATOM 0 HB THR A 4 -30.261 -13.702 -50.501 1.00 0.00 H new ATOM 0 HG1 THR A 4 -30.042 -11.388 -50.610 1.00 0.00 H new ATOM 0 HG21 THR A 4 -32.286 -12.286 -50.656 1.00 0.00 H new ATOM 0 HG22 THR A 4 -32.583 -13.717 -49.642 1.00 0.00 H new ATOM 0 HG23 THR A 4 -32.314 -12.130 -48.884 1.00 0.00 H new ATOM 49 N THR A 5 -29.588 -15.797 -49.496 1.00 0.00 N ATOM 50 CA THR A 5 -28.736 -16.932 -49.828 1.00 0.00 C ATOM 51 C THR A 5 -28.944 -17.351 -51.280 1.00 0.00 C ATOM 52 O THR A 5 -29.992 -17.091 -51.869 1.00 0.00 O ATOM 53 CB THR A 5 -29.052 -18.111 -48.904 1.00 0.00 C ATOM 54 OG1 THR A 5 -30.451 -18.281 -48.853 1.00 0.00 O ATOM 55 CG2 THR A 5 -28.537 -17.817 -47.494 1.00 0.00 C ATOM 0 H THR A 5 -30.478 -15.774 -49.993 1.00 0.00 H new ATOM 0 HA THR A 5 -27.696 -16.634 -49.693 1.00 0.00 H new ATOM 0 HB THR A 5 -28.571 -19.013 -49.284 1.00 0.00 H new ATOM 0 HG1 THR A 5 -30.668 -19.035 -48.265 1.00 0.00 H new ATOM 0 HG21 THR A 5 -28.765 -18.659 -46.841 1.00 0.00 H new ATOM 0 HG22 THR A 5 -27.458 -17.663 -47.525 1.00 0.00 H new ATOM 0 HG23 THR A 5 -29.021 -16.919 -47.110 1.00 0.00 H new ATOM 62 N PRO A 6 -27.965 -17.993 -51.857 1.00 0.00 N ATOM 63 CA PRO A 6 -28.022 -18.461 -53.268 1.00 0.00 C ATOM 64 C PRO A 6 -29.359 -19.120 -53.597 1.00 0.00 C ATOM 65 O PRO A 6 -29.643 -20.231 -53.147 1.00 0.00 O ATOM 66 CB PRO A 6 -26.872 -19.474 -53.384 1.00 0.00 C ATOM 67 CG PRO A 6 -26.211 -19.543 -52.039 1.00 0.00 C ATOM 68 CD PRO A 6 -26.692 -18.342 -51.228 1.00 0.00 C ATOM 0 HA PRO A 6 -27.927 -17.632 -53.970 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -27.249 -20.453 -53.679 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -26.160 -19.163 -54.148 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -26.467 -20.474 -51.533 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -25.126 -19.525 -52.144 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -26.820 -18.594 -50.175 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -25.982 -17.516 -51.274 1.00 0.00 H new ATOM 76 N LEU A 7 -30.176 -18.429 -54.385 1.00 0.00 N ATOM 77 CA LEU A 7 -31.482 -18.955 -54.764 1.00 0.00 C ATOM 78 C LEU A 7 -31.331 -20.094 -55.767 1.00 0.00 C ATOM 79 O LEU A 7 -30.235 -20.356 -56.263 1.00 0.00 O ATOM 80 CB LEU A 7 -32.335 -17.843 -55.378 1.00 0.00 C ATOM 81 CG LEU A 7 -31.722 -17.405 -56.709 1.00 0.00 C ATOM 82 CD1 LEU A 7 -32.550 -17.972 -57.864 1.00 0.00 C ATOM 83 CD2 LEU A 7 -31.718 -15.876 -56.789 1.00 0.00 C ATOM 0 H LEU A 7 -29.959 -17.510 -54.771 1.00 0.00 H new ATOM 0 HA LEU A 7 -31.972 -19.337 -53.868 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -33.354 -18.196 -55.534 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -32.392 -16.995 -54.695 1.00 0.00 H new ATOM 0 HG LEU A 7 -30.700 -17.777 -56.778 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -32.113 -17.660 -58.813 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -32.555 -19.061 -57.808 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -33.572 -17.600 -57.796 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -31.281 -15.562 -57.737 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -32.741 -15.505 -56.720 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -31.129 -15.470 -55.966 1.00 0.00 H new