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 180:sc= 0 USER MOD Single : A 4 THR OG1 : rot 180:sc= -0.0422 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 21 N THR A 3 -30.204 -10.643 -47.153 1.00 0.00 N ATOM 22 CA THR A 3 -30.428 -11.980 -46.613 1.00 0.00 C ATOM 23 C THR A 3 -30.712 -12.971 -47.737 1.00 0.00 C ATOM 24 O THR A 3 -31.866 -13.298 -48.013 1.00 0.00 O ATOM 25 CB THR A 3 -31.609 -11.958 -45.639 1.00 0.00 C ATOM 26 OG1 THR A 3 -31.825 -13.268 -45.132 1.00 0.00 O ATOM 27 CG2 THR A 3 -32.865 -11.476 -46.366 1.00 0.00 C ATOM 0 HA THR A 3 -29.527 -12.295 -46.086 1.00 0.00 H new ATOM 0 HB THR A 3 -31.388 -11.280 -44.815 1.00 0.00 H new ATOM 0 HG1 THR A 3 -32.580 -13.257 -44.507 1.00 0.00 H new ATOM 0 HG21 THR A 3 -33.705 -11.461 -45.671 1.00 0.00 H new ATOM 0 HG22 THR A 3 -32.698 -10.471 -46.754 1.00 0.00 H new ATOM 0 HG23 THR A 3 -33.089 -12.151 -47.192 1.00 0.00 H new ATOM 35 N THR A 4 -29.651 -13.446 -48.382 1.00 0.00 N ATOM 36 CA THR A 4 -29.798 -14.400 -49.475 1.00 0.00 C ATOM 37 C THR A 4 -28.574 -15.308 -49.562 1.00 0.00 C ATOM 38 O THR A 4 -27.523 -15.004 -48.998 1.00 0.00 O ATOM 39 CB THR A 4 -29.978 -13.655 -50.799 1.00 0.00 C ATOM 40 OG1 THR A 4 -30.100 -12.263 -50.543 1.00 0.00 O ATOM 41 CG2 THR A 4 -31.238 -14.158 -51.503 1.00 0.00 C ATOM 0 H THR A 4 -28.687 -13.188 -48.169 1.00 0.00 H new ATOM 0 HA THR A 4 -30.678 -15.013 -49.281 1.00 0.00 H new ATOM 0 HB THR A 4 -29.113 -13.834 -51.438 1.00 0.00 H new ATOM 0 HG1 THR A 4 -30.214 -11.783 -51.390 1.00 0.00 H new ATOM 0 HG21 THR A 4 -31.365 -13.626 -52.446 1.00 0.00 H new ATOM 0 HG22 THR A 4 -31.144 -15.226 -51.699 1.00 0.00 H new ATOM 0 HG23 THR A 4 -32.105 -13.981 -50.867 1.00 0.00 H new ATOM 49 N THR A 5 -28.720 -16.421 -50.272 1.00 0.00 N ATOM 50 CA THR A 5 -27.619 -17.366 -50.426 1.00 0.00 C ATOM 51 C THR A 5 -27.712 -18.082 -51.770 1.00 0.00 C ATOM 52 O THR A 5 -28.777 -18.137 -52.385 1.00 0.00 O ATOM 53 CB THR A 5 -27.651 -18.395 -49.294 1.00 0.00 C ATOM 54 OG1 THR A 5 -28.984 -18.539 -48.854 1.00 0.00 O ATOM 55 CG2 THR A 5 -26.796 -17.907 -48.125 1.00 0.00 C ATOM 0 H THR A 5 -29.582 -16.690 -50.747 1.00 0.00 H new ATOM 0 HA THR A 5 -26.681 -16.812 -50.386 1.00 0.00 H new ATOM 0 HB THR A 5 -27.261 -19.347 -49.654 1.00 0.00 H new ATOM 0 HG1 THR A 5 -29.020 -19.197 -48.129 1.00 0.00 H new ATOM 0 HG21 THR A 5 -26.823 -18.644 -47.322 1.00 0.00 H new ATOM 0 HG22 THR A 5 -25.767 -17.771 -48.459 1.00 0.00 H new ATOM 0 HG23 THR A 5 -27.187 -16.958 -47.759 1.00 0.00 H new ATOM 62 N PRO A 6 -26.618 -18.627 -52.228 1.00 0.00 N ATOM 63 CA PRO A 6 -26.553 -19.346 -53.529 1.00 0.00 C ATOM 64 C PRO A 6 -27.739 -20.288 -53.721 1.00 0.00 C ATOM 65 O PRO A 6 -27.628 -21.494 -53.501 1.00 0.00 O ATOM 66 CB PRO A 6 -25.235 -20.135 -53.466 1.00 0.00 C ATOM 67 CG PRO A 6 -24.608 -19.835 -52.136 1.00 0.00 C ATOM 68 CD PRO A 6 -25.321 -18.616 -51.555 1.00 0.00 C ATOM 0 HA PRO A 6 -26.592 -18.656 -54.372 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -25.420 -21.204 -53.573 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -24.571 -19.843 -54.280 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -24.703 -20.690 -51.466 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -23.542 -19.637 -52.251 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -25.429 -18.692 -50.473 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -24.772 -17.696 -51.756 1.00 0.00 H new ATOM 76 N LEU A 7 -28.872 -19.729 -54.131 1.00 0.00 N ATOM 77 CA LEU A 7 -30.071 -20.529 -54.356 1.00 0.00 C ATOM 78 C LEU A 7 -31.113 -19.728 -55.130 1.00 0.00 C ATOM 79 O LEU A 7 -31.547 -20.135 -56.207 1.00 0.00 O ATOM 80 CB LEU A 7 -30.659 -20.977 -53.016 1.00 0.00 C ATOM 81 CG LEU A 7 -31.372 -22.318 -53.194 1.00 0.00 C ATOM 82 CD1 LEU A 7 -32.402 -22.204 -54.319 1.00 0.00 C ATOM 83 CD2 LEU A 7 -30.346 -23.397 -53.551 1.00 0.00 C ATOM 0 H LEU A 7 -28.986 -18.732 -54.313 1.00 0.00 H new ATOM 0 HA LEU A 7 -29.795 -21.406 -54.942 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -29.867 -21.070 -52.272 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -31.358 -20.228 -52.645 1.00 0.00 H new ATOM 0 HG LEU A 7 -31.876 -22.587 -52.266 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -32.910 -23.160 -54.446 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -33.133 -21.435 -54.067 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -31.898 -21.935 -55.248 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -30.853 -24.353 -53.678 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -29.842 -23.127 -54.479 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -29.611 -23.480 -52.750 1.00 0.00 H new