USER MOD reduce.3.24.130724 H: found=0, std=0, add=62, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 64 hydrogens (5 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 3 THR OG1 : rot 180:sc= -0.168 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 THR OG1 : rot -79:sc= -1.53 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -30.885 40.614 149.954 1.00 0.00 C HETATM 2 O ACE A 1 -29.956 41.410 149.821 1.00 0.00 O HETATM 3 CH3 ACE A 1 -30.703 39.136 149.630 1.00 0.00 C HETATM 0 H1 ACE A 1 -30.897 38.541 150.523 1.00 0.00 H new HETATM 0 H2 ACE A 1 -31.400 38.848 148.843 1.00 0.00 H new HETATM 0 H3 ACE A 1 -29.682 38.961 149.292 1.00 0.00 H new ATOM 7 N PRO A 2 -32.063 40.988 150.374 1.00 0.00 N ATOM 8 CA PRO A 2 -32.388 42.396 150.729 1.00 0.00 C ATOM 9 C PRO A 2 -31.796 42.796 152.078 1.00 0.00 C ATOM 10 O PRO A 2 -32.339 42.458 153.130 1.00 0.00 O ATOM 11 CB PRO A 2 -33.924 42.436 150.774 1.00 0.00 C ATOM 12 CG PRO A 2 -34.408 41.055 150.441 1.00 0.00 C ATOM 13 CD PRO A 2 -33.216 40.109 150.557 1.00 0.00 C ATOM 0 HA PRO A 2 -31.968 43.099 150.009 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -34.273 42.740 151.761 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -34.312 43.163 150.061 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -35.204 40.753 151.122 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -34.823 41.027 149.433 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -33.191 39.612 151.527 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -33.249 39.327 149.798 1.00 0.00 H new ATOM 21 N THR A 3 -30.682 43.518 152.038 1.00 0.00 N ATOM 22 CA THR A 3 -30.024 43.960 153.263 1.00 0.00 C ATOM 23 C THR A 3 -29.459 42.766 154.027 1.00 0.00 C ATOM 24 O THR A 3 -28.243 42.614 154.146 1.00 0.00 O ATOM 25 CB THR A 3 -31.022 44.710 154.150 1.00 0.00 C ATOM 26 OG1 THR A 3 -31.946 45.411 153.330 1.00 0.00 O ATOM 27 CG2 THR A 3 -30.270 45.701 155.039 1.00 0.00 C ATOM 0 H THR A 3 -30.218 43.808 151.177 1.00 0.00 H new ATOM 0 HA THR A 3 -29.204 44.626 152.994 1.00 0.00 H new ATOM 0 HB THR A 3 -31.560 43.999 154.777 1.00 0.00 H new ATOM 0 HG1 THR A 3 -32.587 45.890 153.895 1.00 0.00 H new ATOM 0 HG21 THR A 3 -30.980 46.235 155.670 1.00 0.00 H new ATOM 0 HG22 THR A 3 -29.561 45.161 155.667 1.00 0.00 H new ATOM 0 HG23 THR A 3 -29.732 46.414 154.415 1.00 0.00 H new ATOM 35 N THR A 4 -30.348 41.925 154.542 1.00 0.00 N ATOM 36 CA THR A 4 -29.927 40.747 155.294 1.00 0.00 C ATOM 37 C THR A 4 -30.952 39.627 155.157 1.00 0.00 C ATOM 38 O THR A 4 -32.156 39.880 155.091 1.00 0.00 O ATOM 39 CB THR A 4 -29.752 41.106 156.772 1.00 0.00 C ATOM 40 OG1 THR A 4 -30.368 42.360 157.028 1.00 0.00 O ATOM 41 CG2 THR A 4 -28.263 41.188 157.107 1.00 0.00 C ATOM 0 H THR A 4 -31.358 42.035 154.454 1.00 0.00 H new ATOM 0 HA THR A 4 -28.976 40.402 154.889 1.00 0.00 H new ATOM 0 HB THR A 4 -30.218 40.339 157.391 1.00 0.00 H new ATOM 0 HG1 THR A 4 -30.259 42.591 157.974 1.00 0.00 H new ATOM 0 HG21 THR A 4 -28.140 41.444 158.159 1.00 0.00 H new ATOM 0 HG22 THR A 4 -27.792 40.225 156.910 1.00 0.00 H new ATOM 0 HG23 THR A 4 -27.793 41.954 156.490 1.00 0.00 H new ATOM 49 N THR A 5 -30.469 38.391 155.114 1.00 0.00 N ATOM 50 CA THR A 5 -31.354 37.239 154.985 1.00 0.00 C ATOM 51 C THR A 5 -30.668 35.975 155.494 1.00 0.00 C ATOM 52 O THR A 5 -31.266 35.178 156.216 1.00 0.00 O ATOM 53 CB THR A 5 -31.754 37.050 153.519 1.00 0.00 C ATOM 54 OG1 THR A 5 -31.240 38.126 152.747 1.00 0.00 O ATOM 55 CG2 THR A 5 -33.279 37.020 153.405 1.00 0.00 C ATOM 0 H THR A 5 -29.477 38.161 155.166 1.00 0.00 H new ATOM 0 HA THR A 5 -32.246 37.421 155.585 1.00 0.00 H new ATOM 0 HB THR A 5 -31.346 36.110 153.148 1.00 0.00 H new ATOM 0 HG1 THR A 5 -31.813 38.913 152.860 1.00 0.00 H new ATOM 0 HG21 THR A 5 -33.563 36.885 152.361 1.00 0.00 H new ATOM 0 HG22 THR A 5 -33.672 36.194 153.998 1.00 0.00 H new ATOM 0 HG23 THR A 5 -33.690 37.959 153.775 1.00 0.00 H new ATOM 63 N PRO A 6 -29.429 35.786 155.130 1.00 0.00 N ATOM 64 CA PRO A 6 -28.632 34.603 155.549 1.00 0.00 C ATOM 65 C PRO A 6 -28.174 34.707 157.002 1.00 0.00 C ATOM 66 O PRO A 6 -27.878 35.796 157.493 1.00 0.00 O ATOM 67 CB PRO A 6 -27.426 34.594 154.598 1.00 0.00 C ATOM 68 CG PRO A 6 -27.587 35.768 153.675 1.00 0.00 C ATOM 69 CD PRO A 6 -28.651 36.683 154.278 1.00 0.00 C ATOM 0 HA PRO A 6 -29.219 33.686 155.495 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -26.493 34.668 155.157 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -27.386 33.662 154.034 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -26.642 36.300 153.563 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -27.886 35.436 152.681 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -28.204 37.495 154.852 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -29.270 37.141 153.507 1.00 0.00 H new ATOM 77 N LEU A 7 -28.119 33.567 157.683 1.00 0.00 N ATOM 78 CA LEU A 7 -27.695 33.541 159.079 1.00 0.00 C ATOM 79 C LEU A 7 -26.431 34.372 159.270 1.00 0.00 C ATOM 80 O LEU A 7 -26.048 34.686 160.397 1.00 0.00 O ATOM 81 CB LEU A 7 -27.434 32.100 159.519 1.00 0.00 C ATOM 82 CG LEU A 7 -26.144 31.594 158.871 1.00 0.00 C ATOM 83 CD1 LEU A 7 -25.887 30.150 159.305 1.00 0.00 C ATOM 84 CD2 LEU A 7 -26.285 31.651 157.348 1.00 0.00 C ATOM 0 H LEU A 7 -28.361 32.655 157.295 1.00 0.00 H new ATOM 0 HA LEU A 7 -28.491 33.967 159.689 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -27.352 32.049 160.605 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -28.271 31.464 159.232 1.00 0.00 H new ATOM 0 HG LEU A 7 -25.309 32.221 159.184 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -24.968 29.789 158.843 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -25.789 30.108 160.390 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -26.721 29.522 158.992 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -25.367 31.291 156.884 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -27.120 31.023 157.036 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -26.469 32.680 157.038 1.00 0.00 H new ATOM 96 N LYS A 8 -25.786 34.723 158.162 1.00 0.00 N ATOM 97 CA LYS A 8 -24.565 35.518 158.220 1.00 0.00 C ATOM 98 C LYS A 8 -24.365 36.288 156.919 1.00 0.00 C ATOM 99 O LYS A 8 -24.693 37.472 156.840 1.00 0.00 O ATOM 100 CB LYS A 8 -23.360 34.607 158.467 1.00 0.00 C ATOM 101 CG LYS A 8 -22.897 34.755 159.918 1.00 0.00 C ATOM 102 CD LYS A 8 -21.713 33.822 160.173 1.00 0.00 C ATOM 103 CE LYS A 8 -21.081 34.156 161.526 1.00 0.00 C ATOM 104 NZ LYS A 8 -20.294 32.988 162.010 1.00 0.00 N ATOM 0 H LYS A 8 -26.086 34.472 157.220 1.00 0.00 H new ATOM 0 HA LYS A 8 -24.656 36.230 159.040 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -23.627 33.570 158.263 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -22.549 34.867 157.787 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -22.609 35.788 160.116 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -23.715 34.516 160.598 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -22.045 32.784 160.161 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -20.974 33.929 159.379 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -20.435 35.029 161.432 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -21.857 34.410 162.249 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -19.865 33.216 162.930 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -20.922 32.166 162.115 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -19.545 32.766 161.324 1.00 0.00 H new HETATM 118 N NH2 A 9 -23.840 35.683 155.888 1.00 0.00 N TER 121 NH2 A 9