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 4 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 3 THR OG1 : rot -28:sc= 0.816 USER MOD ----------------------------------------------------------------- ATOM 21 N THR A 3 -30.853 42.485 151.253 1.00 0.00 N ATOM 22 CA THR A 3 -30.084 42.109 152.433 1.00 0.00 C ATOM 23 C THR A 3 -31.013 41.812 153.606 1.00 0.00 C ATOM 24 O THR A 3 -31.592 42.724 154.196 1.00 0.00 O ATOM 25 CB THR A 3 -29.121 43.237 152.811 1.00 0.00 C ATOM 26 OG1 THR A 3 -29.424 44.394 152.044 1.00 0.00 O ATOM 27 CG2 THR A 3 -27.684 42.798 152.531 1.00 0.00 C ATOM 0 HA THR A 3 -29.514 41.210 152.201 1.00 0.00 H new ATOM 0 HB THR A 3 -29.228 43.466 153.871 1.00 0.00 H new ATOM 0 HG1 THR A 3 -29.827 44.125 151.192 1.00 0.00 H new ATOM 0 HG21 THR A 3 -26.999 43.602 152.800 1.00 0.00 H new ATOM 0 HG22 THR A 3 -27.453 41.911 153.121 1.00 0.00 H new ATOM 0 HG23 THR A 3 -27.574 42.567 151.471 1.00 0.00 H new ATOM 35 N THR A 4 -31.151 40.533 153.939 1.00 0.00 N ATOM 36 CA THR A 4 -32.014 40.136 155.046 1.00 0.00 C ATOM 37 C THR A 4 -31.506 38.852 155.695 1.00 0.00 C ATOM 38 O THR A 4 -31.398 37.819 155.037 1.00 0.00 O ATOM 39 CB THR A 4 -33.443 39.918 154.541 1.00 0.00 C ATOM 40 OG1 THR A 4 -34.296 39.649 155.645 1.00 0.00 O ATOM 41 CG2 THR A 4 -33.472 38.738 153.569 1.00 0.00 C ATOM 0 H THR A 4 -30.682 39.761 153.465 1.00 0.00 H new ATOM 0 HA THR A 4 -32.004 40.933 155.789 1.00 0.00 H new ATOM 0 HB THR A 4 -33.787 40.815 154.025 1.00 0.00 H new ATOM 0 HG1 THR A 4 -35.212 39.511 155.325 1.00 0.00 H new ATOM 0 HG21 THR A 4 -34.490 38.586 153.212 1.00 0.00 H new ATOM 0 HG22 THR A 4 -32.818 38.948 152.723 1.00 0.00 H new ATOM 0 HG23 THR A 4 -33.128 37.838 154.079 1.00 0.00 H new ATOM 49 N THR A 5 -31.193 38.924 156.983 1.00 0.00 N ATOM 50 CA THR A 5 -30.692 37.759 157.709 1.00 0.00 C ATOM 51 C THR A 5 -29.506 37.126 156.983 1.00 0.00 C ATOM 52 O THR A 5 -29.455 35.909 156.803 1.00 0.00 O ATOM 53 CB THR A 5 -31.810 36.723 157.852 1.00 0.00 C ATOM 54 OG1 THR A 5 -33.025 37.383 158.179 1.00 0.00 O ATOM 55 CG2 THR A 5 -31.452 35.730 158.959 1.00 0.00 C ATOM 0 H THR A 5 -31.276 39.771 157.545 1.00 0.00 H new ATOM 0 HA THR A 5 -30.359 38.088 158.693 1.00 0.00 H new ATOM 0 HB THR A 5 -31.929 36.185 156.911 1.00 0.00 H new ATOM 0 HG1 THR A 5 -33.743 36.722 158.269 1.00 0.00 H new ATOM 0 HG21 THR A 5 -32.249 34.994 159.059 1.00 0.00 H new ATOM 0 HG22 THR A 5 -30.520 35.224 158.706 1.00 0.00 H new ATOM 0 HG23 THR A 5 -31.331 36.264 159.902 1.00 0.00 H new ATOM 63 N PRO A 6 -28.556 37.925 156.572 1.00 0.00 N ATOM 64 CA PRO A 6 -27.345 37.441 155.855 1.00 0.00 C ATOM 65 C PRO A 6 -26.736 36.210 156.522 1.00 0.00 C ATOM 66 O PRO A 6 -27.208 35.764 157.568 1.00 0.00 O ATOM 67 CB PRO A 6 -26.365 38.623 155.911 1.00 0.00 C ATOM 68 CG PRO A 6 -27.050 39.725 156.661 1.00 0.00 C ATOM 69 CD PRO A 6 -28.533 39.376 156.742 1.00 0.00 C ATOM 0 HA PRO A 6 -27.583 37.134 154.837 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -25.440 38.334 156.410 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -26.096 38.949 154.906 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -26.626 39.829 157.660 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -26.908 40.679 156.153 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -28.963 39.674 157.698 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -29.106 39.880 155.964 1.00 0.00 H new ATOM 77 N LEU A 7 -25.687 35.666 155.914 1.00 0.00 N ATOM 78 CA LEU A 7 -25.027 34.488 156.465 1.00 0.00 C ATOM 79 C LEU A 7 -24.676 34.712 157.932 1.00 0.00 C ATOM 80 O LEU A 7 -23.763 35.474 158.252 1.00 0.00 O ATOM 81 CB LEU A 7 -23.753 34.181 155.674 1.00 0.00 C ATOM 82 CG LEU A 7 -23.774 32.721 155.220 1.00 0.00 C ATOM 83 CD1 LEU A 7 -23.931 31.809 156.438 1.00 0.00 C ATOM 84 CD2 LEU A 7 -24.950 32.502 154.265 1.00 0.00 C ATOM 0 H LEU A 7 -25.279 36.018 155.048 1.00 0.00 H new ATOM 0 HA LEU A 7 -25.711 33.643 156.389 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -23.681 34.841 154.809 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -22.875 34.368 156.292 1.00 0.00 H new ATOM 0 HG LEU A 7 -22.840 32.486 154.709 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -23.946 30.768 156.114 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -23.095 31.965 157.119 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -24.864 32.043 156.950 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -24.966 31.462 153.940 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -25.883 32.737 154.777 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -24.839 33.151 153.397 1.00 0.00 H new