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 27:sc= 0.672 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 -30.085 -10.571 -46.770 1.00 0.00 N ATOM 22 CA THR A 3 -29.552 -11.927 -46.703 1.00 0.00 C ATOM 23 C THR A 3 -29.941 -12.717 -47.948 1.00 0.00 C ATOM 24 O THR A 3 -31.115 -12.786 -48.310 1.00 0.00 O ATOM 25 CB THR A 3 -30.087 -12.638 -45.457 1.00 0.00 C ATOM 26 OG1 THR A 3 -30.347 -11.678 -44.443 1.00 0.00 O ATOM 27 CG2 THR A 3 -29.050 -13.645 -44.958 1.00 0.00 C ATOM 0 HA THR A 3 -28.465 -11.868 -46.649 1.00 0.00 H new ATOM 0 HB THR A 3 -31.009 -13.164 -45.704 1.00 0.00 H new ATOM 0 HG1 THR A 3 -30.546 -10.812 -44.856 1.00 0.00 H new ATOM 0 HG21 THR A 3 -29.431 -14.151 -44.071 1.00 0.00 H new ATOM 0 HG22 THR A 3 -28.852 -14.380 -45.738 1.00 0.00 H new ATOM 0 HG23 THR A 3 -28.126 -13.123 -44.709 1.00 0.00 H new ATOM 35 N THR A 4 -28.947 -13.313 -48.600 1.00 0.00 N ATOM 36 CA THR A 4 -29.197 -14.096 -49.804 1.00 0.00 C ATOM 37 C THR A 4 -28.158 -15.204 -49.947 1.00 0.00 C ATOM 38 O THR A 4 -26.992 -15.024 -49.598 1.00 0.00 O ATOM 39 CB THR A 4 -29.151 -13.188 -51.036 1.00 0.00 C ATOM 40 OG1 THR A 4 -28.535 -11.956 -50.692 1.00 0.00 O ATOM 41 CG2 THR A 4 -30.574 -12.930 -51.534 1.00 0.00 C ATOM 0 H THR A 4 -27.968 -13.269 -48.317 1.00 0.00 H new ATOM 0 HA THR A 4 -30.185 -14.548 -49.723 1.00 0.00 H new ATOM 0 HB THR A 4 -28.575 -13.673 -51.825 1.00 0.00 H new ATOM 0 HG1 THR A 4 -28.503 -11.375 -51.480 1.00 0.00 H new ATOM 0 HG21 THR A 4 -30.541 -12.284 -52.411 1.00 0.00 H new ATOM 0 HG22 THR A 4 -31.044 -13.877 -51.799 1.00 0.00 H new ATOM 0 HG23 THR A 4 -31.152 -12.445 -50.748 1.00 0.00 H new ATOM 49 N THR A 5 -28.592 -16.351 -50.462 1.00 0.00 N ATOM 50 CA THR A 5 -27.690 -17.482 -50.647 1.00 0.00 C ATOM 51 C THR A 5 -28.120 -18.319 -51.846 1.00 0.00 C ATOM 52 O THR A 5 -29.281 -18.285 -52.258 1.00 0.00 O ATOM 53 CB THR A 5 -27.682 -18.354 -49.389 1.00 0.00 C ATOM 54 OG1 THR A 5 -28.905 -18.174 -48.709 1.00 0.00 O ATOM 55 CG2 THR A 5 -26.538 -17.926 -48.469 1.00 0.00 C ATOM 0 H THR A 5 -29.554 -16.521 -50.756 1.00 0.00 H new ATOM 0 HA THR A 5 -26.686 -17.097 -50.829 1.00 0.00 H new ATOM 0 HB THR A 5 -27.549 -19.399 -49.669 1.00 0.00 H new ATOM 0 HG1 THR A 5 -28.915 -18.728 -47.901 1.00 0.00 H new ATOM 0 HG21 THR A 5 -26.537 -18.550 -47.575 1.00 0.00 H new ATOM 0 HG22 THR A 5 -25.588 -18.040 -48.992 1.00 0.00 H new ATOM 0 HG23 THR A 5 -26.672 -16.883 -48.183 1.00 0.00 H new ATOM 62 N PRO A 6 -27.207 -19.065 -52.407 1.00 0.00 N ATOM 63 CA PRO A 6 -27.475 -19.918 -53.596 1.00 0.00 C ATOM 64 C PRO A 6 -28.785 -20.689 -53.463 1.00 0.00 C ATOM 65 O PRO A 6 -28.791 -21.919 -53.420 1.00 0.00 O ATOM 66 CB PRO A 6 -26.279 -20.881 -53.655 1.00 0.00 C ATOM 67 CG PRO A 6 -25.385 -20.542 -52.498 1.00 0.00 C ATOM 68 CD PRO A 6 -25.818 -19.175 -51.968 1.00 0.00 C ATOM 0 HA PRO A 6 -27.582 -19.321 -54.502 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -26.614 -21.916 -53.593 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -25.745 -20.775 -54.599 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -25.465 -21.299 -51.717 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -24.342 -20.518 -52.814 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -25.734 -19.120 -50.883 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -25.203 -18.373 -52.376 1.00 0.00 H new ATOM 76 N LEU A 7 -29.893 -19.958 -53.399 1.00 0.00 N ATOM 77 CA LEU A 7 -31.205 -20.584 -53.282 1.00 0.00 C ATOM 78 C LEU A 7 -31.639 -21.172 -54.620 1.00 0.00 C ATOM 79 O LEU A 7 -31.186 -22.247 -55.013 1.00 0.00 O ATOM 80 CB LEU A 7 -32.236 -19.555 -52.816 1.00 0.00 C ATOM 81 CG LEU A 7 -33.568 -20.253 -52.540 1.00 0.00 C ATOM 82 CD1 LEU A 7 -33.455 -21.079 -51.257 1.00 0.00 C ATOM 83 CD2 LEU A 7 -34.669 -19.204 -52.374 1.00 0.00 C ATOM 0 H LEU A 7 -29.909 -18.938 -53.426 1.00 0.00 H new ATOM 0 HA LEU A 7 -31.139 -21.388 -52.549 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -31.883 -19.054 -51.915 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -32.368 -18.786 -53.578 1.00 0.00 H new ATOM 0 HG LEU A 7 -33.813 -20.909 -53.375 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -34.404 -21.577 -51.060 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -32.671 -21.827 -51.374 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -33.209 -20.423 -50.422 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -35.619 -19.701 -52.177 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -34.423 -18.548 -51.539 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -34.751 -18.614 -53.287 1.00 0.00 H new