USER MOD reduce.3.24.130724 H: found=0, std=0, add=62, rem=0, adj=4 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 8:sc= 1.87 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 THR OG1 : rot 180:sc= -0.77 USER MOD Single : A 8 LYS NZ :NH3+ 162:sc= -0.0106 (180deg=-0.324) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -35.585 44.630 151.010 1.00 0.00 C HETATM 2 O ACE A 1 -35.311 44.454 152.196 1.00 0.00 O HETATM 3 CH3 ACE A 1 -36.062 45.990 150.510 1.00 0.00 C HETATM 0 H1 ACE A 1 -35.370 46.363 149.755 1.00 0.00 H new HETATM 0 H2 ACE A 1 -37.056 45.889 150.074 1.00 0.00 H new HETATM 0 H3 ACE A 1 -36.101 46.691 151.344 1.00 0.00 H new ATOM 7 N PRO A 2 -35.485 43.676 150.126 1.00 0.00 N ATOM 8 CA PRO A 2 -35.035 42.300 150.466 1.00 0.00 C ATOM 9 C PRO A 2 -33.815 42.307 151.384 1.00 0.00 C ATOM 10 O PRO A 2 -33.858 41.776 152.494 1.00 0.00 O ATOM 11 CB PRO A 2 -34.693 41.661 149.110 1.00 0.00 C ATOM 12 CG PRO A 2 -34.958 42.699 148.058 1.00 0.00 C ATOM 13 CD PRO A 2 -35.790 43.805 148.702 1.00 0.00 C ATOM 0 HA PRO A 2 -35.803 41.751 151.010 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -33.651 41.344 149.085 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -35.301 40.773 148.938 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -34.021 43.100 147.671 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -35.490 42.261 147.213 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -35.515 44.788 148.320 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -36.854 43.673 148.506 1.00 0.00 H new ATOM 21 N THR A 3 -32.730 42.912 150.912 1.00 0.00 N ATOM 22 CA THR A 3 -31.505 42.983 151.699 1.00 0.00 C ATOM 23 C THR A 3 -31.225 41.646 152.377 1.00 0.00 C ATOM 24 O THR A 3 -31.713 41.382 153.476 1.00 0.00 O ATOM 25 CB THR A 3 -31.627 44.080 152.760 1.00 0.00 C ATOM 26 OG1 THR A 3 -32.554 43.671 153.756 1.00 0.00 O ATOM 27 CG2 THR A 3 -32.115 45.373 152.106 1.00 0.00 C ATOM 0 H THR A 3 -32.674 43.357 149.996 1.00 0.00 H new ATOM 0 HA THR A 3 -30.678 43.217 151.028 1.00 0.00 H new ATOM 0 HB THR A 3 -30.653 44.253 153.218 1.00 0.00 H new ATOM 0 HG1 THR A 3 -32.805 42.736 153.605 1.00 0.00 H new ATOM 0 HG21 THR A 3 -32.201 46.153 152.862 1.00 0.00 H new ATOM 0 HG22 THR A 3 -31.403 45.686 151.342 1.00 0.00 H new ATOM 0 HG23 THR A 3 -33.089 45.203 151.647 1.00 0.00 H new ATOM 35 N THR A 4 -30.437 40.806 151.714 1.00 0.00 N ATOM 36 CA THR A 4 -30.099 39.497 152.264 1.00 0.00 C ATOM 37 C THR A 4 -28.843 39.585 153.123 1.00 0.00 C ATOM 38 O THR A 4 -27.776 39.969 152.644 1.00 0.00 O ATOM 39 CB THR A 4 -29.873 38.498 151.128 1.00 0.00 C ATOM 40 OG1 THR A 4 -30.707 38.835 150.028 1.00 0.00 O ATOM 41 CG2 THR A 4 -30.212 37.087 151.612 1.00 0.00 C ATOM 0 H THR A 4 -30.023 41.005 150.803 1.00 0.00 H new ATOM 0 HA THR A 4 -30.928 39.159 152.886 1.00 0.00 H new ATOM 0 HB THR A 4 -28.829 38.533 150.817 1.00 0.00 H new ATOM 0 HG1 THR A 4 -30.561 38.196 149.299 1.00 0.00 H new ATOM 0 HG21 THR A 4 -30.051 36.376 150.802 1.00 0.00 H new ATOM 0 HG22 THR A 4 -29.572 36.828 152.455 1.00 0.00 H new ATOM 0 HG23 THR A 4 -31.256 37.050 151.924 1.00 0.00 H new ATOM 49 N THR A 5 -28.976 39.228 154.396 1.00 0.00 N ATOM 50 CA THR A 5 -27.845 39.270 155.315 1.00 0.00 C ATOM 51 C THR A 5 -26.993 38.013 155.175 1.00 0.00 C ATOM 52 O THR A 5 -27.310 37.119 154.390 1.00 0.00 O ATOM 53 CB THR A 5 -28.345 39.393 156.756 1.00 0.00 C ATOM 54 OG1 THR A 5 -28.158 38.154 157.426 1.00 0.00 O ATOM 55 CG2 THR A 5 -29.831 39.754 156.753 1.00 0.00 C ATOM 0 H THR A 5 -29.850 38.908 154.813 1.00 0.00 H new ATOM 0 HA THR A 5 -27.234 40.138 155.068 1.00 0.00 H new ATOM 0 HB THR A 5 -27.785 40.174 157.271 1.00 0.00 H new ATOM 0 HG1 THR A 5 -28.476 38.230 158.350 1.00 0.00 H new ATOM 0 HG21 THR A 5 -30.186 39.841 157.780 1.00 0.00 H new ATOM 0 HG22 THR A 5 -29.974 40.704 156.238 1.00 0.00 H new ATOM 0 HG23 THR A 5 -30.394 38.974 156.239 1.00 0.00 H new ATOM 63 N PRO A 6 -25.925 37.934 155.921 1.00 0.00 N ATOM 64 CA PRO A 6 -25.004 36.766 155.897 1.00 0.00 C ATOM 65 C PRO A 6 -25.588 35.562 156.630 1.00 0.00 C ATOM 66 O PRO A 6 -26.679 35.637 157.196 1.00 0.00 O ATOM 67 CB PRO A 6 -23.731 37.267 156.598 1.00 0.00 C ATOM 68 CG PRO A 6 -23.978 38.695 156.988 1.00 0.00 C ATOM 69 CD PRO A 6 -25.479 38.950 156.871 1.00 0.00 C ATOM 0 HA PRO A 6 -24.818 36.422 154.879 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -23.510 36.660 157.476 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -22.870 37.192 155.934 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -23.636 38.879 158.007 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -23.422 39.371 156.338 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -25.980 38.847 157.834 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -25.688 39.957 156.509 1.00 0.00 H new ATOM 77 N LEU A 7 -24.855 34.453 156.617 1.00 0.00 N ATOM 78 CA LEU A 7 -25.310 33.240 157.284 1.00 0.00 C ATOM 79 C LEU A 7 -24.917 33.258 158.758 1.00 0.00 C ATOM 80 O LEU A 7 -23.735 33.211 159.096 1.00 0.00 O ATOM 81 CB LEU A 7 -24.699 32.011 156.607 1.00 0.00 C ATOM 82 CG LEU A 7 -25.661 30.828 156.732 1.00 0.00 C ATOM 83 CD1 LEU A 7 -25.025 29.585 156.108 1.00 0.00 C ATOM 84 CD2 LEU A 7 -25.952 30.563 158.211 1.00 0.00 C ATOM 0 H LEU A 7 -23.949 34.370 156.155 1.00 0.00 H new ATOM 0 HA LEU A 7 -26.397 33.194 157.210 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -24.501 32.223 155.556 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -23.743 31.766 157.069 1.00 0.00 H new ATOM 0 HG LEU A 7 -26.591 31.059 156.213 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -25.710 28.742 156.197 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -24.816 29.773 155.055 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -24.095 29.353 156.627 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -26.637 29.720 158.302 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -25.021 30.331 158.729 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -26.405 31.449 158.657 1.00 0.00 H new ATOM 96 N LYS A 8 -25.917 33.328 159.631 1.00 0.00 N ATOM 97 CA LYS A 8 -25.664 33.353 161.067 1.00 0.00 C ATOM 98 C LYS A 8 -24.789 34.547 161.436 1.00 0.00 C ATOM 99 O LYS A 8 -25.293 35.656 161.614 1.00 0.00 O ATOM 100 CB LYS A 8 -24.973 32.058 161.498 1.00 0.00 C ATOM 101 CG LYS A 8 -24.969 31.964 163.025 1.00 0.00 C ATOM 102 CD LYS A 8 -25.956 30.885 163.473 1.00 0.00 C ATOM 103 CE LYS A 8 -25.944 30.784 165.000 1.00 0.00 C ATOM 104 NZ LYS A 8 -26.525 32.026 165.583 1.00 0.00 N ATOM 0 H LYS A 8 -26.903 33.368 159.372 1.00 0.00 H new ATOM 0 HA LYS A 8 -26.619 33.444 161.584 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -25.490 31.198 161.072 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -23.951 32.035 161.119 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -23.967 31.726 163.383 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -25.243 32.925 163.460 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -26.959 31.127 163.122 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -25.687 29.925 163.032 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -26.518 29.915 165.322 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -24.924 30.644 165.358 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -26.800 31.850 166.570 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -25.818 32.788 165.551 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -27.363 32.308 165.035 1.00 0.00 H new HETATM 118 N NH2 A 9 -23.501 34.384 161.564 1.00 0.00 N TER 121 NH2 A 9