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 -43:sc=-0.00392 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 -28.661 -10.333 -46.672 1.00 0.00 N ATOM 22 CA THR A 3 -29.041 -9.704 -47.931 1.00 0.00 C ATOM 23 C THR A 3 -29.666 -10.727 -48.875 1.00 0.00 C ATOM 24 O THR A 3 -30.827 -10.597 -49.264 1.00 0.00 O ATOM 25 CB THR A 3 -27.811 -9.080 -48.594 1.00 0.00 C ATOM 26 OG1 THR A 3 -26.814 -10.076 -48.773 1.00 0.00 O ATOM 27 CG2 THR A 3 -27.263 -7.960 -47.708 1.00 0.00 C ATOM 0 HA THR A 3 -29.775 -8.926 -47.720 1.00 0.00 H new ATOM 0 HB THR A 3 -28.091 -8.668 -49.563 1.00 0.00 H new ATOM 0 HG1 THR A 3 -26.757 -10.630 -47.967 1.00 0.00 H new ATOM 0 HG21 THR A 3 -26.387 -7.517 -48.182 1.00 0.00 H new ATOM 0 HG22 THR A 3 -28.028 -7.196 -47.573 1.00 0.00 H new ATOM 0 HG23 THR A 3 -26.983 -8.368 -46.737 1.00 0.00 H new ATOM 35 N THR A 4 -28.889 -11.742 -49.238 1.00 0.00 N ATOM 36 CA THR A 4 -29.378 -12.781 -50.137 1.00 0.00 C ATOM 37 C THR A 4 -28.681 -14.107 -49.852 1.00 0.00 C ATOM 38 O THR A 4 -27.736 -14.166 -49.065 1.00 0.00 O ATOM 39 CB THR A 4 -29.129 -12.374 -51.591 1.00 0.00 C ATOM 40 OG1 THR A 4 -28.166 -11.330 -51.630 1.00 0.00 O ATOM 41 CG2 THR A 4 -30.437 -11.889 -52.218 1.00 0.00 C ATOM 0 H THR A 4 -27.926 -11.867 -48.927 1.00 0.00 H new ATOM 0 HA THR A 4 -30.449 -12.903 -49.972 1.00 0.00 H new ATOM 0 HB THR A 4 -28.758 -13.232 -52.151 1.00 0.00 H new ATOM 0 HG1 THR A 4 -28.004 -11.069 -52.561 1.00 0.00 H new ATOM 0 HG21 THR A 4 -30.259 -11.599 -53.254 1.00 0.00 H new ATOM 0 HG22 THR A 4 -31.174 -12.691 -52.187 1.00 0.00 H new ATOM 0 HG23 THR A 4 -30.811 -11.030 -51.660 1.00 0.00 H new ATOM 49 N THR A 5 -29.153 -15.169 -50.497 1.00 0.00 N ATOM 50 CA THR A 5 -28.567 -16.491 -50.304 1.00 0.00 C ATOM 51 C THR A 5 -28.674 -17.316 -51.582 1.00 0.00 C ATOM 52 O THR A 5 -29.538 -17.070 -52.423 1.00 0.00 O ATOM 53 CB THR A 5 -29.284 -17.218 -49.163 1.00 0.00 C ATOM 54 OG1 THR A 5 -30.676 -17.076 -49.342 1.00 0.00 O ATOM 55 CG2 THR A 5 -28.893 -16.594 -47.823 1.00 0.00 C ATOM 0 H THR A 5 -29.934 -15.141 -51.153 1.00 0.00 H new ATOM 0 HA THR A 5 -27.514 -16.368 -50.052 1.00 0.00 H new ATOM 0 HB THR A 5 -29.003 -18.271 -49.168 1.00 0.00 H new ATOM 0 HG1 THR A 5 -31.148 -17.539 -48.618 1.00 0.00 H new ATOM 0 HG21 THR A 5 -29.406 -17.116 -47.015 1.00 0.00 H new ATOM 0 HG22 THR A 5 -27.815 -16.679 -47.683 1.00 0.00 H new ATOM 0 HG23 THR A 5 -29.178 -15.542 -47.815 1.00 0.00 H new ATOM 62 N PRO A 6 -27.812 -18.284 -51.735 1.00 0.00 N ATOM 63 CA PRO A 6 -27.792 -19.170 -52.930 1.00 0.00 C ATOM 64 C PRO A 6 -29.193 -19.635 -53.320 1.00 0.00 C ATOM 65 O PRO A 6 -29.763 -20.520 -52.682 1.00 0.00 O ATOM 66 CB PRO A 6 -26.919 -20.363 -52.509 1.00 0.00 C ATOM 67 CG PRO A 6 -26.482 -20.110 -51.096 1.00 0.00 C ATOM 68 CD PRO A 6 -26.761 -18.641 -50.785 1.00 0.00 C ATOM 0 HA PRO A 6 -27.404 -18.652 -53.807 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -27.480 -21.295 -52.578 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -26.056 -20.461 -53.168 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -27.023 -20.757 -50.406 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -25.422 -20.332 -50.977 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -27.088 -18.504 -49.754 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -25.871 -18.026 -50.921 1.00 0.00 H new ATOM 76 N LEU A 7 -29.739 -19.034 -54.371 1.00 0.00 N ATOM 77 CA LEU A 7 -31.075 -19.392 -54.836 1.00 0.00 C ATOM 78 C LEU A 7 -31.059 -20.759 -55.511 1.00 0.00 C ATOM 79 O LEU A 7 -30.000 -21.361 -55.691 1.00 0.00 O ATOM 80 CB LEU A 7 -31.585 -18.338 -55.821 1.00 0.00 C ATOM 81 CG LEU A 7 -30.730 -18.369 -57.088 1.00 0.00 C ATOM 82 CD1 LEU A 7 -31.513 -19.042 -58.217 1.00 0.00 C ATOM 83 CD2 LEU A 7 -30.378 -16.937 -57.498 1.00 0.00 C ATOM 0 H LEU A 7 -29.282 -18.302 -54.914 1.00 0.00 H new ATOM 0 HA LEU A 7 -31.741 -19.434 -53.974 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -32.629 -18.531 -56.069 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -31.543 -17.349 -55.365 1.00 0.00 H new ATOM 0 HG LEU A 7 -29.816 -18.930 -56.895 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -30.903 -19.064 -59.120 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -31.767 -20.061 -57.926 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -32.427 -18.481 -58.410 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -29.768 -16.957 -58.401 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -31.294 -16.378 -57.690 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -29.821 -16.455 -56.695 1.00 0.00 H new