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 -49:sc= -0.0749 USER MOD Set 1.2: 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 -28.615 -10.242 -46.403 1.00 0.00 N ATOM 22 CA THR A 3 -29.358 -9.522 -47.432 1.00 0.00 C ATOM 23 C THR A 3 -30.176 -10.492 -48.278 1.00 0.00 C ATOM 24 O THR A 3 -31.397 -10.369 -48.375 1.00 0.00 O ATOM 25 CB THR A 3 -28.391 -8.748 -48.329 1.00 0.00 C ATOM 26 OG1 THR A 3 -27.437 -9.646 -48.880 1.00 0.00 O ATOM 27 CG2 THR A 3 -27.671 -7.678 -47.505 1.00 0.00 C ATOM 0 HA THR A 3 -30.037 -8.823 -46.943 1.00 0.00 H new ATOM 0 HB THR A 3 -28.947 -8.269 -49.134 1.00 0.00 H new ATOM 0 HG1 THR A 3 -27.064 -10.205 -48.167 1.00 0.00 H new ATOM 0 HG21 THR A 3 -26.982 -7.127 -48.146 1.00 0.00 H new ATOM 0 HG22 THR A 3 -28.403 -6.990 -47.083 1.00 0.00 H new ATOM 0 HG23 THR A 3 -27.114 -8.154 -46.698 1.00 0.00 H new ATOM 35 N THR A 4 -29.495 -11.455 -48.891 1.00 0.00 N ATOM 36 CA THR A 4 -30.170 -12.440 -49.728 1.00 0.00 C ATOM 37 C THR A 4 -29.410 -13.763 -49.717 1.00 0.00 C ATOM 38 O THR A 4 -28.392 -13.899 -49.039 1.00 0.00 O ATOM 39 CB THR A 4 -30.275 -11.921 -51.164 1.00 0.00 C ATOM 40 OG1 THR A 4 -29.388 -10.825 -51.335 1.00 0.00 O ATOM 41 CG2 THR A 4 -31.709 -11.469 -51.441 1.00 0.00 C ATOM 0 H THR A 4 -28.484 -11.574 -48.825 1.00 0.00 H new ATOM 0 HA THR A 4 -31.170 -12.605 -49.328 1.00 0.00 H new ATOM 0 HB THR A 4 -30.008 -12.717 -51.860 1.00 0.00 H new ATOM 0 HG1 THR A 4 -29.453 -10.492 -52.254 1.00 0.00 H new ATOM 0 HG21 THR A 4 -31.783 -11.100 -52.464 1.00 0.00 H new ATOM 0 HG22 THR A 4 -32.388 -12.312 -51.310 1.00 0.00 H new ATOM 0 HG23 THR A 4 -31.980 -10.673 -50.747 1.00 0.00 H new ATOM 49 N THR A 5 -29.912 -14.734 -50.472 1.00 0.00 N ATOM 50 CA THR A 5 -29.274 -16.043 -50.539 1.00 0.00 C ATOM 51 C THR A 5 -29.452 -16.656 -51.925 1.00 0.00 C ATOM 52 O THR A 5 -30.380 -16.309 -52.655 1.00 0.00 O ATOM 53 CB THR A 5 -29.879 -16.974 -49.486 1.00 0.00 C ATOM 54 OG1 THR A 5 -31.261 -17.101 -49.738 1.00 0.00 O ATOM 55 CG2 THR A 5 -29.683 -16.378 -48.092 1.00 0.00 C ATOM 0 H THR A 5 -30.753 -14.641 -51.042 1.00 0.00 H new ATOM 0 HA THR A 5 -28.209 -15.917 -50.344 1.00 0.00 H new ATOM 0 HB THR A 5 -29.390 -17.947 -49.534 1.00 0.00 H new ATOM 0 HG1 THR A 5 -31.662 -17.697 -49.071 1.00 0.00 H new ATOM 0 HG21 THR A 5 -30.116 -17.045 -47.347 1.00 0.00 H new ATOM 0 HG22 THR A 5 -28.618 -16.256 -47.895 1.00 0.00 H new ATOM 0 HG23 THR A 5 -30.175 -15.407 -48.039 1.00 0.00 H new ATOM 62 N PRO A 6 -28.580 -17.555 -52.291 1.00 0.00 N ATOM 63 CA PRO A 6 -28.613 -18.224 -53.619 1.00 0.00 C ATOM 64 C PRO A 6 -30.025 -18.661 -54.003 1.00 0.00 C ATOM 65 O PRO A 6 -30.971 -18.482 -53.237 1.00 0.00 O ATOM 66 CB PRO A 6 -27.690 -19.442 -53.460 1.00 0.00 C ATOM 67 CG PRO A 6 -27.173 -19.420 -52.052 1.00 0.00 C ATOM 68 CD PRO A 6 -27.464 -18.035 -51.477 1.00 0.00 C ATOM 0 HA PRO A 6 -28.291 -17.552 -54.415 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -28.234 -20.366 -53.657 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -26.867 -19.398 -54.174 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -27.656 -20.193 -51.454 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -26.103 -19.626 -52.033 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -27.730 -18.087 -50.421 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -26.598 -17.378 -51.556 1.00 0.00 H new ATOM 76 N LEU A 7 -30.157 -19.235 -55.195 1.00 0.00 N ATOM 77 CA LEU A 7 -31.458 -19.696 -55.669 1.00 0.00 C ATOM 78 C LEU A 7 -31.888 -20.952 -54.918 1.00 0.00 C ATOM 79 O LEU A 7 -32.756 -21.694 -55.377 1.00 0.00 O ATOM 80 CB LEU A 7 -31.392 -19.993 -57.168 1.00 0.00 C ATOM 81 CG LEU A 7 -31.486 -18.683 -57.952 1.00 0.00 C ATOM 82 CD1 LEU A 7 -32.893 -18.102 -57.809 1.00 0.00 C ATOM 83 CD2 LEU A 7 -30.465 -17.686 -57.402 1.00 0.00 C ATOM 0 H LEU A 7 -29.387 -19.391 -55.845 1.00 0.00 H new ATOM 0 HA LEU A 7 -32.190 -18.909 -55.486 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -30.461 -20.506 -57.407 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -32.206 -20.659 -57.454 1.00 0.00 H new ATOM 0 HG LEU A 7 -31.278 -18.874 -59.005 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -32.960 -17.168 -58.368 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -33.621 -18.812 -58.201 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -33.102 -17.911 -56.757 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -30.531 -16.752 -57.960 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -30.673 -17.495 -56.349 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -29.462 -18.099 -57.504 1.00 0.00 H new