USER MOD reduce.3.24.130724 H: found=0, std=0, add=38, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 39 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 -76:sc= 0.0674 USER MOD Set 1.2: A 4 THR OG1 : rot 180:sc= 0.257 USER MOD Single : A 5 THR OG1 : rot -26:sc= 0.377 USER MOD ----------------------------------------------------------------- ATOM 21 N THR A 3 -32.575 42.441 151.461 1.00 0.00 N ATOM 22 CA THR A 3 -31.858 43.671 151.779 1.00 0.00 C ATOM 23 C THR A 3 -30.885 43.441 152.931 1.00 0.00 C ATOM 24 O THR A 3 -29.792 44.009 152.956 1.00 0.00 O ATOM 25 CB THR A 3 -32.852 44.771 152.160 1.00 0.00 C ATOM 26 OG1 THR A 3 -32.224 45.687 153.047 1.00 0.00 O ATOM 27 CG2 THR A 3 -34.069 44.147 152.845 1.00 0.00 C ATOM 0 HA THR A 3 -31.295 43.979 150.898 1.00 0.00 H new ATOM 0 HB THR A 3 -33.175 45.297 151.262 1.00 0.00 H new ATOM 0 HG1 THR A 3 -32.169 45.291 153.942 1.00 0.00 H new ATOM 0 HG21 THR A 3 -34.776 44.931 153.116 1.00 0.00 H new ATOM 0 HG22 THR A 3 -34.550 43.445 152.164 1.00 0.00 H new ATOM 0 HG23 THR A 3 -33.750 43.620 153.744 1.00 0.00 H new ATOM 35 N THR A 4 -31.288 42.605 153.883 1.00 0.00 N ATOM 36 CA THR A 4 -30.442 42.308 155.033 1.00 0.00 C ATOM 37 C THR A 4 -30.724 40.904 155.556 1.00 0.00 C ATOM 38 O THR A 4 -31.777 40.649 156.142 1.00 0.00 O ATOM 39 CB THR A 4 -30.693 43.330 156.145 1.00 0.00 C ATOM 40 OG1 THR A 4 -31.650 44.282 155.701 1.00 0.00 O ATOM 41 CG2 THR A 4 -29.385 44.040 156.493 1.00 0.00 C ATOM 0 H THR A 4 -32.188 42.125 153.881 1.00 0.00 H new ATOM 0 HA THR A 4 -29.400 42.364 154.718 1.00 0.00 H new ATOM 0 HB THR A 4 -31.071 42.820 157.031 1.00 0.00 H new ATOM 0 HG1 THR A 4 -31.814 44.937 156.411 1.00 0.00 H new ATOM 0 HG21 THR A 4 -29.565 44.767 157.285 1.00 0.00 H new ATOM 0 HG22 THR A 4 -28.653 43.308 156.833 1.00 0.00 H new ATOM 0 HG23 THR A 4 -29.003 44.552 155.610 1.00 0.00 H new ATOM 49 N THR A 5 -29.777 39.996 155.342 1.00 0.00 N ATOM 50 CA THR A 5 -29.934 38.620 155.798 1.00 0.00 C ATOM 51 C THR A 5 -28.575 37.945 155.944 1.00 0.00 C ATOM 52 O THR A 5 -28.193 37.108 155.126 1.00 0.00 O ATOM 53 CB THR A 5 -30.791 37.835 154.801 1.00 0.00 C ATOM 54 OG1 THR A 5 -31.984 38.559 154.532 1.00 0.00 O ATOM 55 CG2 THR A 5 -31.143 36.469 155.392 1.00 0.00 C ATOM 0 H THR A 5 -28.899 40.186 154.859 1.00 0.00 H new ATOM 0 HA THR A 5 -30.426 38.633 156.770 1.00 0.00 H new ATOM 0 HB THR A 5 -30.234 37.694 153.875 1.00 0.00 H new ATOM 0 HG1 THR A 5 -32.199 39.131 155.298 1.00 0.00 H new ATOM 0 HG21 THR A 5 -31.753 35.911 154.681 1.00 0.00 H new ATOM 0 HG22 THR A 5 -30.227 35.915 155.598 1.00 0.00 H new ATOM 0 HG23 THR A 5 -31.700 36.606 156.319 1.00 0.00 H new ATOM 63 N PRO A 6 -27.846 38.295 156.968 1.00 0.00 N ATOM 64 CA PRO A 6 -26.501 37.722 157.241 1.00 0.00 C ATOM 65 C PRO A 6 -26.588 36.306 157.806 1.00 0.00 C ATOM 66 O PRO A 6 -27.026 36.105 158.939 1.00 0.00 O ATOM 67 CB PRO A 6 -25.875 38.681 158.267 1.00 0.00 C ATOM 68 CG PRO A 6 -26.885 39.759 158.531 1.00 0.00 C ATOM 69 CD PRO A 6 -28.226 39.279 157.981 1.00 0.00 C ATOM 0 HA PRO A 6 -25.909 37.635 156.330 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -25.625 38.152 159.187 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -24.948 39.106 157.882 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -26.959 39.961 159.600 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -26.585 40.691 158.051 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -28.844 38.834 158.761 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -28.800 40.099 157.549 1.00 0.00 H new ATOM 77 N LEU A 7 -26.164 35.331 157.009 1.00 0.00 N ATOM 78 CA LEU A 7 -26.198 33.938 157.440 1.00 0.00 C ATOM 79 C LEU A 7 -24.940 33.590 158.230 1.00 0.00 C ATOM 80 O LEU A 7 -23.824 33.713 157.723 1.00 0.00 O ATOM 81 CB LEU A 7 -26.311 33.017 156.224 1.00 0.00 C ATOM 82 CG LEU A 7 -26.702 31.611 156.682 1.00 0.00 C ATOM 83 CD1 LEU A 7 -28.225 31.475 156.671 1.00 0.00 C ATOM 84 CD2 LEU A 7 -26.092 30.578 155.731 1.00 0.00 C ATOM 0 H LEU A 7 -25.796 35.477 156.069 1.00 0.00 H new ATOM 0 HA LEU A 7 -27.067 33.798 158.083 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -27.056 33.405 155.529 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -25.362 32.986 155.689 1.00 0.00 H new ATOM 0 HG LEU A 7 -26.330 31.442 157.692 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -28.503 30.473 156.997 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -28.661 32.211 157.347 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -28.598 31.644 155.661 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -26.370 29.575 156.056 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -26.465 30.748 154.721 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -25.006 30.674 155.738 1.00 0.00 H new