USER MOD reduce.3.24.130724 H: found=0, std=0, add=31, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 32 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 4 THR OG1 : rot -59:sc= 0.537 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 34 N THR A 4 -56.299 -71.679 -37.406 1.00 0.00 N ATOM 35 CA THR A 4 -57.091 -70.562 -36.902 1.00 0.00 C ATOM 36 C THR A 4 -57.905 -70.990 -35.685 1.00 0.00 C ATOM 37 O THR A 4 -59.110 -70.741 -35.614 1.00 0.00 O ATOM 38 CB THR A 4 -58.031 -70.053 -37.996 1.00 0.00 C ATOM 39 OG1 THR A 4 -58.713 -68.897 -37.531 1.00 0.00 O ATOM 40 CG2 THR A 4 -59.047 -71.142 -38.345 1.00 0.00 C ATOM 0 HA THR A 4 -56.412 -69.762 -36.607 1.00 0.00 H new ATOM 0 HB THR A 4 -57.453 -69.801 -38.885 1.00 0.00 H new ATOM 0 HG1 THR A 4 -59.220 -69.119 -36.722 1.00 0.00 H new ATOM 0 HG21 THR A 4 -59.717 -70.779 -39.125 1.00 0.00 H new ATOM 0 HG22 THR A 4 -58.522 -72.028 -38.701 1.00 0.00 H new ATOM 0 HG23 THR A 4 -59.627 -71.396 -37.458 1.00 0.00 H new ATOM 48 N THR A 5 -57.241 -71.633 -34.730 1.00 0.00 N ATOM 49 CA THR A 5 -57.916 -72.092 -33.522 1.00 0.00 C ATOM 50 C THR A 5 -56.909 -72.314 -32.398 1.00 0.00 C ATOM 51 O THR A 5 -55.726 -72.544 -32.646 1.00 0.00 O ATOM 52 CB THR A 5 -58.663 -73.397 -33.805 1.00 0.00 C ATOM 53 OG1 THR A 5 -58.029 -74.082 -34.876 1.00 0.00 O ATOM 54 CG2 THR A 5 -60.113 -73.086 -34.181 1.00 0.00 C ATOM 0 H THR A 5 -56.244 -71.847 -34.768 1.00 0.00 H new ATOM 0 HA THR A 5 -58.627 -71.326 -33.212 1.00 0.00 H new ATOM 0 HB THR A 5 -58.648 -74.025 -32.914 1.00 0.00 H new ATOM 0 HG1 THR A 5 -58.506 -74.919 -35.057 1.00 0.00 H new ATOM 0 HG21 THR A 5 -60.644 -74.016 -34.382 1.00 0.00 H new ATOM 0 HG22 THR A 5 -60.598 -72.562 -33.357 1.00 0.00 H new ATOM 0 HG23 THR A 5 -60.131 -72.458 -35.072 1.00 0.00 H new ATOM 62 N PRO A 6 -57.361 -72.249 -31.176 1.00 0.00 N ATOM 63 CA PRO A 6 -56.496 -72.438 -29.980 1.00 0.00 C ATOM 64 C PRO A 6 -55.556 -73.630 -30.137 1.00 0.00 C ATOM 65 O PRO A 6 -55.623 -74.360 -31.127 1.00 0.00 O ATOM 66 CB PRO A 6 -57.484 -72.671 -28.825 1.00 0.00 C ATOM 67 CG PRO A 6 -58.865 -72.608 -29.409 1.00 0.00 C ATOM 68 CD PRO A 6 -58.748 -71.985 -30.798 1.00 0.00 C ATOM 0 HA PRO A 6 -55.847 -71.578 -29.814 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -57.308 -73.639 -28.356 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -57.358 -71.914 -28.051 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -59.301 -73.605 -29.472 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -59.522 -72.012 -28.776 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -59.448 -72.437 -31.501 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -58.962 -70.916 -30.778 1.00 0.00 H new ATOM 76 N LEU A 7 -54.681 -73.820 -29.156 1.00 0.00 N ATOM 77 CA LEU A 7 -53.732 -74.927 -29.196 1.00 0.00 C ATOM 78 C LEU A 7 -54.426 -76.242 -28.855 1.00 0.00 C ATOM 79 O LEU A 7 -55.563 -76.251 -28.383 1.00 0.00 O ATOM 80 CB LEU A 7 -52.595 -74.676 -28.203 1.00 0.00 C ATOM 81 CG LEU A 7 -51.255 -74.731 -28.938 1.00 0.00 C ATOM 82 CD1 LEU A 7 -51.157 -73.556 -29.912 1.00 0.00 C ATOM 83 CD2 LEU A 7 -50.113 -74.646 -27.921 1.00 0.00 C ATOM 0 H LEU A 7 -54.609 -73.227 -28.329 1.00 0.00 H new ATOM 0 HA LEU A 7 -53.325 -74.995 -30.205 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -52.721 -73.703 -27.727 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -52.618 -75.424 -27.410 1.00 0.00 H new ATOM 0 HG LEU A 7 -51.183 -75.667 -29.491 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -50.202 -73.596 -30.435 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -51.970 -73.615 -30.636 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -51.229 -72.619 -29.360 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -49.157 -74.685 -28.443 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -50.187 -73.709 -27.369 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -50.181 -75.483 -27.226 1.00 0.00 H new