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 USER MOD Single : A 4 THR OG1 : rot 180:sc= -0.0734 USER MOD Single : A 5 THR OG1 : rot 15:sc= 1.06 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -31.839 43.052 147.673 1.00 0.00 C HETATM 2 O ACE A 1 -30.788 43.024 148.312 1.00 0.00 O HETATM 3 CH3 ACE A 1 -31.847 42.810 146.167 1.00 0.00 C HETATM 0 H1 ACE A 1 -32.468 41.943 145.941 1.00 0.00 H new HETATM 0 H2 ACE A 1 -32.250 43.687 145.660 1.00 0.00 H new HETATM 0 H3 ACE A 1 -30.829 42.627 145.822 1.00 0.00 H new ATOM 7 N PRO A 2 -32.991 43.286 148.241 1.00 0.00 N ATOM 8 CA PRO A 2 -33.138 43.540 149.699 1.00 0.00 C ATOM 9 C PRO A 2 -32.320 42.560 150.535 1.00 0.00 C ATOM 10 O PRO A 2 -32.700 41.401 150.701 1.00 0.00 O ATOM 11 CB PRO A 2 -34.641 43.364 149.969 1.00 0.00 C ATOM 12 CG PRO A 2 -35.285 43.016 148.660 1.00 0.00 C ATOM 13 CD PRO A 2 -34.280 43.335 147.554 1.00 0.00 C ATOM 0 HA PRO A 2 -32.772 44.530 149.973 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -34.811 42.577 150.704 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -35.069 44.279 150.378 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -35.559 41.961 148.636 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -36.203 43.587 148.520 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -34.331 42.608 146.743 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -34.464 44.316 147.115 1.00 0.00 H new ATOM 21 N THR A 3 -31.194 43.034 151.060 1.00 0.00 N ATOM 22 CA THR A 3 -30.330 42.191 151.878 1.00 0.00 C ATOM 23 C THR A 3 -30.941 41.976 153.258 1.00 0.00 C ATOM 24 O THR A 3 -31.168 42.929 154.003 1.00 0.00 O ATOM 25 CB THR A 3 -28.952 42.841 152.024 1.00 0.00 C ATOM 26 OG1 THR A 3 -28.497 43.274 150.749 1.00 0.00 O ATOM 27 CG2 THR A 3 -27.965 41.827 152.603 1.00 0.00 C ATOM 0 H THR A 3 -30.861 43.990 150.935 1.00 0.00 H new ATOM 0 HA THR A 3 -30.226 41.225 151.385 1.00 0.00 H new ATOM 0 HB THR A 3 -29.023 43.697 152.695 1.00 0.00 H new ATOM 0 HG1 THR A 3 -27.615 43.692 150.841 1.00 0.00 H new ATOM 0 HG21 THR A 3 -26.984 42.292 152.706 1.00 0.00 H new ATOM 0 HG22 THR A 3 -28.315 41.497 153.581 1.00 0.00 H new ATOM 0 HG23 THR A 3 -27.891 40.969 151.935 1.00 0.00 H new ATOM 35 N THR A 4 -31.207 40.717 153.593 1.00 0.00 N ATOM 36 CA THR A 4 -31.793 40.388 154.887 1.00 0.00 C ATOM 37 C THR A 4 -31.357 38.997 155.334 1.00 0.00 C ATOM 38 O THR A 4 -31.000 38.153 154.511 1.00 0.00 O ATOM 39 CB THR A 4 -33.320 40.444 154.798 1.00 0.00 C ATOM 40 OG1 THR A 4 -33.875 40.222 156.087 1.00 0.00 O ATOM 41 CG2 THR A 4 -33.816 39.366 153.833 1.00 0.00 C ATOM 0 H THR A 4 -31.027 39.913 152.991 1.00 0.00 H new ATOM 0 HA THR A 4 -31.445 41.117 155.619 1.00 0.00 H new ATOM 0 HB THR A 4 -33.629 41.424 154.433 1.00 0.00 H new ATOM 0 HG1 THR A 4 -34.853 40.259 156.033 1.00 0.00 H new ATOM 0 HG21 THR A 4 -34.903 39.406 153.770 1.00 0.00 H new ATOM 0 HG22 THR A 4 -33.389 39.538 152.845 1.00 0.00 H new ATOM 0 HG23 THR A 4 -33.510 38.385 154.195 1.00 0.00 H new ATOM 49 N THR A 5 -31.390 38.763 156.642 1.00 0.00 N ATOM 50 CA THR A 5 -30.997 37.469 157.188 1.00 0.00 C ATOM 51 C THR A 5 -29.619 37.068 156.673 1.00 0.00 C ATOM 52 O THR A 5 -29.493 36.190 155.819 1.00 0.00 O ATOM 53 CB THR A 5 -32.021 36.403 156.793 1.00 0.00 C ATOM 54 OG1 THR A 5 -31.937 36.162 155.395 1.00 0.00 O ATOM 55 CG2 THR A 5 -33.428 36.887 157.147 1.00 0.00 C ATOM 0 H THR A 5 -31.683 39.447 157.339 1.00 0.00 H new ATOM 0 HA THR A 5 -30.958 37.550 158.274 1.00 0.00 H new ATOM 0 HB THR A 5 -31.811 35.480 157.334 1.00 0.00 H new ATOM 0 HG1 THR A 5 -31.104 36.543 155.047 1.00 0.00 H new ATOM 0 HG21 THR A 5 -34.156 36.126 156.865 1.00 0.00 H new ATOM 0 HG22 THR A 5 -33.491 37.069 158.220 1.00 0.00 H new ATOM 0 HG23 THR A 5 -33.641 37.811 156.609 1.00 0.00 H new ATOM 63 N PRO A 6 -28.592 37.695 157.178 1.00 0.00 N ATOM 64 CA PRO A 6 -27.188 37.410 156.776 1.00 0.00 C ATOM 65 C PRO A 6 -26.673 36.108 157.382 1.00 0.00 C ATOM 66 O PRO A 6 -27.441 35.325 157.941 1.00 0.00 O ATOM 67 CB PRO A 6 -26.387 38.611 157.302 1.00 0.00 C ATOM 68 CG PRO A 6 -27.364 39.529 157.976 1.00 0.00 C ATOM 69 CD PRO A 6 -28.656 38.746 158.193 1.00 0.00 C ATOM 0 HA PRO A 6 -27.098 37.282 155.697 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -25.618 38.285 158.002 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -25.878 39.122 156.485 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -26.965 39.881 158.927 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -27.549 40.410 157.362 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -28.709 38.330 159.199 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -29.535 39.377 158.062 1.00 0.00 H new ATOM 77 N LEU A 7 -25.368 35.883 157.268 1.00 0.00 N ATOM 78 CA LEU A 7 -24.761 34.673 157.808 1.00 0.00 C ATOM 79 C LEU A 7 -24.564 34.799 159.316 1.00 0.00 C ATOM 80 O LEU A 7 -24.890 35.827 159.911 1.00 0.00 O ATOM 81 CB LEU A 7 -23.411 34.420 157.135 1.00 0.00 C ATOM 82 CG LEU A 7 -23.396 33.016 156.531 1.00 0.00 C ATOM 83 CD1 LEU A 7 -24.394 32.948 155.373 1.00 0.00 C ATOM 84 CD2 LEU A 7 -21.992 32.701 156.010 1.00 0.00 C ATOM 0 H LEU A 7 -24.715 36.518 156.810 1.00 0.00 H new ATOM 0 HA LEU A 7 -25.429 33.835 157.609 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -23.236 35.163 156.357 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -22.605 34.523 157.862 1.00 0.00 H new ATOM 0 HG LEU A 7 -23.674 32.289 157.294 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -24.384 31.947 154.942 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -25.395 33.174 155.741 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -24.116 33.675 154.610 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -21.980 31.700 155.579 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -21.716 33.428 155.246 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -21.279 32.750 156.833 1.00 0.00 H new ATOM 96 N LYS A 8 -24.028 33.748 159.928 1.00 0.00 N ATOM 97 CA LYS A 8 -23.793 33.753 161.367 1.00 0.00 C ATOM 98 C LYS A 8 -22.455 34.410 161.689 1.00 0.00 C ATOM 99 O LYS A 8 -22.186 35.525 161.240 1.00 0.00 O ATOM 100 CB LYS A 8 -23.800 32.319 161.902 1.00 0.00 C ATOM 101 CG LYS A 8 -25.133 31.652 161.556 1.00 0.00 C ATOM 102 CD LYS A 8 -24.927 30.667 160.403 1.00 0.00 C ATOM 103 CE LYS A 8 -26.286 30.243 159.844 1.00 0.00 C ATOM 104 NZ LYS A 8 -26.121 29.016 159.014 1.00 0.00 N ATOM 0 H LYS A 8 -23.750 32.888 159.454 1.00 0.00 H new ATOM 0 HA LYS A 8 -24.590 34.323 161.844 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -22.975 31.754 161.469 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -23.652 32.322 162.982 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -25.528 31.130 162.428 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -25.868 32.407 161.276 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -24.328 31.129 159.619 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -24.377 29.793 160.751 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -26.983 30.052 160.660 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -26.711 31.047 159.243 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -27.045 28.727 158.634 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -25.469 29.214 158.228 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -25.733 28.250 159.601 1.00 0.00 H new HETATM 118 N NH2 A 9 -21.595 33.784 162.444 1.00 0.00 N TER 121 NH2 A 9