USER MOD reduce.3.24.130724 H: found=0, std=0, add=74, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 77 hydrogens (19 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 180:sc= 0.414 USER MOD Set 1.2: A 4 THR OG1 : rot -43:sc= -0.404! USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 A2G O3 : rot 98:sc= 0.0734 USER MOD Single : A 10 A2G O4 : rot 92:sc= 0.0926 USER MOD Single : A 10 A2G O6 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -30.091 -12.891 -44.970 1.00 0.00 C HETATM 2 O ACE A 1 -31.001 -12.361 -45.607 1.00 0.00 O HETATM 3 CH3 ACE A 1 -29.874 -14.400 -45.022 1.00 0.00 C HETATM 0 H1 ACE A 1 -28.877 -14.611 -45.409 1.00 0.00 H new HETATM 0 H2 ACE A 1 -29.970 -14.816 -44.019 1.00 0.00 H new HETATM 0 H3 ACE A 1 -30.620 -14.853 -45.675 1.00 0.00 H new ATOM 7 N PRO A 2 -29.273 -12.201 -44.224 1.00 0.00 N ATOM 8 CA PRO A 2 -29.363 -10.724 -44.073 1.00 0.00 C ATOM 9 C PRO A 2 -29.581 -10.026 -45.413 1.00 0.00 C ATOM 10 O PRO A 2 -30.620 -9.406 -45.639 1.00 0.00 O ATOM 11 CB PRO A 2 -28.013 -10.317 -43.460 1.00 0.00 C ATOM 12 CG PRO A 2 -27.212 -11.575 -43.290 1.00 0.00 C ATOM 13 CD PRO A 2 -28.170 -12.754 -43.438 1.00 0.00 C ATOM 0 HA PRO A 2 -30.212 -10.435 -43.454 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -27.492 -9.612 -44.108 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -28.159 -9.820 -42.501 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -26.420 -11.629 -44.037 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -26.730 -11.593 -42.312 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -27.697 -13.594 -43.946 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -28.511 -13.118 -42.469 1.00 0.00 H new ATOM 21 N THR A 3 -28.594 -10.131 -46.298 1.00 0.00 N ATOM 22 CA THR A 3 -28.689 -9.506 -47.611 1.00 0.00 C ATOM 23 C THR A 3 -29.351 -10.452 -48.608 1.00 0.00 C ATOM 24 O THR A 3 -30.487 -10.230 -49.028 1.00 0.00 O ATOM 25 CB THR A 3 -27.293 -9.129 -48.112 1.00 0.00 C ATOM 26 OG1 THR A 3 -27.183 -9.455 -49.491 1.00 0.00 O ATOM 27 CG2 THR A 3 -26.238 -9.900 -47.318 1.00 0.00 C ATOM 0 H THR A 3 -27.726 -10.639 -46.131 1.00 0.00 H new ATOM 0 HA THR A 3 -29.298 -8.606 -47.521 1.00 0.00 H new ATOM 0 HB THR A 3 -27.135 -8.059 -47.977 1.00 0.00 H new ATOM 0 HG1 THR A 3 -26.290 -9.213 -49.814 1.00 0.00 H new ATOM 0 HG21 THR A 3 -25.244 -9.630 -47.676 1.00 0.00 H new ATOM 0 HG22 THR A 3 -26.323 -9.649 -46.261 1.00 0.00 H new ATOM 0 HG23 THR A 3 -26.393 -10.971 -47.451 1.00 0.00 H new ATOM 35 N THR A 4 -28.634 -11.505 -48.983 1.00 0.00 N ATOM 36 CA THR A 4 -29.162 -12.479 -49.931 1.00 0.00 C ATOM 37 C THR A 4 -28.567 -13.859 -49.671 1.00 0.00 C ATOM 38 O THR A 4 -27.683 -14.015 -48.829 1.00 0.00 O ATOM 39 CB THR A 4 -28.840 -12.043 -51.362 1.00 0.00 C ATOM 40 OG1 THR A 4 -27.856 -11.017 -51.333 1.00 0.00 O ATOM 41 CG2 THR A 4 -30.108 -11.518 -52.036 1.00 0.00 C ATOM 0 H THR A 4 -27.692 -11.706 -48.648 1.00 0.00 H new ATOM 0 HA THR A 4 -30.243 -12.533 -49.802 1.00 0.00 H new ATOM 0 HB THR A 4 -28.460 -12.896 -51.925 1.00 0.00 H new ATOM 0 HG1 THR A 4 -28.071 -10.378 -50.622 1.00 0.00 H new ATOM 0 HG21 THR A 4 -29.877 -11.208 -53.055 1.00 0.00 H new ATOM 0 HG22 THR A 4 -30.861 -12.306 -52.058 1.00 0.00 H new ATOM 0 HG23 THR A 4 -30.492 -10.665 -51.476 1.00 0.00 H new ATOM 49 N THR A 5 -29.057 -14.856 -50.399 1.00 0.00 N ATOM 50 CA THR A 5 -28.565 -16.220 -50.237 1.00 0.00 C ATOM 51 C THR A 5 -28.623 -16.972 -51.563 1.00 0.00 C ATOM 52 O THR A 5 -29.405 -16.630 -52.450 1.00 0.00 O ATOM 53 CB THR A 5 -29.407 -16.959 -49.193 1.00 0.00 C ATOM 54 OG1 THR A 5 -30.769 -16.824 -49.535 1.00 0.00 O ATOM 55 CG2 THR A 5 -29.180 -16.341 -47.813 1.00 0.00 C ATOM 0 H THR A 5 -29.788 -14.748 -51.102 1.00 0.00 H new ATOM 0 HA THR A 5 -27.529 -16.174 -49.903 1.00 0.00 H new ATOM 0 HB THR A 5 -29.121 -18.011 -49.170 1.00 0.00 H new ATOM 0 HG21 THR A 5 -29.781 -16.870 -47.074 1.00 0.00 H new ATOM 0 HG22 THR A 5 -28.126 -16.421 -47.548 1.00 0.00 H new ATOM 0 HG23 THR A 5 -29.471 -15.291 -47.832 1.00 0.00 H new ATOM 62 N PRO A 6 -27.810 -17.983 -51.707 1.00 0.00 N ATOM 63 CA PRO A 6 -27.750 -18.805 -52.945 1.00 0.00 C ATOM 64 C PRO A 6 -29.140 -19.167 -53.462 1.00 0.00 C ATOM 65 O PRO A 6 -29.974 -19.670 -52.713 1.00 0.00 O ATOM 66 CB PRO A 6 -26.981 -20.069 -52.529 1.00 0.00 C ATOM 67 CG PRO A 6 -26.642 -19.918 -51.076 1.00 0.00 C ATOM 68 CD PRO A 6 -26.857 -18.453 -50.703 1.00 0.00 C ATOM 0 HA PRO A 6 -27.269 -18.264 -53.760 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -27.587 -20.960 -52.693 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -26.076 -20.184 -53.126 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -27.272 -20.565 -50.466 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -25.609 -20.213 -50.891 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -27.254 -18.350 -49.693 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -25.925 -17.889 -50.738 1.00 0.00 H new ATOM 76 N LEU A 7 -29.377 -18.907 -54.746 1.00 0.00 N ATOM 77 CA LEU A 7 -30.669 -19.211 -55.356 1.00 0.00 C ATOM 78 C LEU A 7 -30.836 -20.717 -55.528 1.00 0.00 C ATOM 79 O LEU A 7 -29.857 -21.464 -55.525 1.00 0.00 O ATOM 80 CB LEU A 7 -30.785 -18.526 -56.720 1.00 0.00 C ATOM 81 CG LEU A 7 -30.375 -17.058 -56.593 1.00 0.00 C ATOM 82 CD1 LEU A 7 -28.961 -16.873 -57.147 1.00 0.00 C ATOM 83 CD2 LEU A 7 -31.350 -16.182 -57.382 1.00 0.00 C ATOM 0 H LEU A 7 -28.696 -18.489 -55.380 1.00 0.00 H new ATOM 0 HA LEU A 7 -31.454 -18.838 -54.698 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -30.148 -19.030 -57.447 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -31.808 -18.598 -57.089 1.00 0.00 H new ATOM 0 HG LEU A 7 -30.396 -16.767 -55.543 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -28.669 -15.827 -57.057 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -28.265 -17.494 -56.583 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -28.940 -17.166 -58.197 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -31.056 -15.136 -57.290 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -31.332 -16.473 -58.432 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -32.357 -16.312 -56.987 1.00 0.00 H new ATOM 95 N LYS A 8 -32.081 -21.156 -55.678 1.00 0.00 N ATOM 96 CA LYS A 8 -32.364 -22.576 -55.851 1.00 0.00 C ATOM 97 C LYS A 8 -33.752 -22.778 -56.450 1.00 0.00 C ATOM 98 O LYS A 8 -34.758 -22.605 -55.761 1.00 0.00 O ATOM 99 CB LYS A 8 -32.281 -23.293 -54.502 1.00 0.00 C ATOM 100 CG LYS A 8 -31.140 -24.312 -54.534 1.00 0.00 C ATOM 101 CD LYS A 8 -31.074 -25.048 -53.195 1.00 0.00 C ATOM 102 CE LYS A 8 -31.961 -26.293 -53.253 1.00 0.00 C ATOM 103 NZ LYS A 8 -32.353 -26.688 -51.870 1.00 0.00 N ATOM 0 H LYS A 8 -32.905 -20.554 -55.683 1.00 0.00 H new ATOM 0 HA LYS A 8 -31.622 -22.994 -56.532 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -32.114 -22.570 -53.704 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -33.224 -23.794 -54.286 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -31.297 -25.024 -55.345 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -30.194 -23.808 -54.731 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -30.045 -25.332 -52.974 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -31.403 -24.391 -52.390 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -32.850 -26.092 -53.851 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -31.428 -27.110 -53.739 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -32.956 -27.534 -51.908 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -31.500 -26.896 -51.313 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -32.877 -25.909 -51.422 1.00 0.00 H new HETATM 117 N NH2 A 9 -33.868 -23.134 -57.701 1.00 0.00 N TER 120 NH2 A 9 HETATM 121 O A2G A 10 -31.236 -19.057 -49.047 1.00 10.00 O HETATM 122 C1 A2G A 10 -31.229 -18.058 -50.041 1.00 10.00 C HETATM 123 C2 A2G A 10 -32.665 -17.869 -50.538 1.00 10.00 C HETATM 124 N2 A2G A 10 -32.701 -16.879 -51.608 1.00 10.00 N HETATM 125 C3 A2G A 10 -33.545 -17.416 -49.372 1.00 10.00 C HETATM 126 O3 A2G A 10 -34.905 -17.417 -49.777 1.00 10.00 O HETATM 127 C4 A2G A 10 -33.362 -18.374 -48.193 1.00 10.00 C HETATM 128 O4 A2G A 10 -33.926 -19.637 -48.520 1.00 10.00 O HETATM 129 C5 A2G A 10 -31.871 -18.542 -47.898 1.00 10.00 C HETATM 130 C6 A2G A 10 -31.682 -19.531 -46.747 1.00 10.00 C HETATM 131 O6 A2G A 10 -32.304 -19.021 -45.576 1.00 10.00 O HETATM 132 C7 A2G A 10 -33.210 -17.173 -52.801 1.00 10.00 C HETATM 133 O7 A2G A 10 -33.676 -18.278 -53.077 1.00 10.00 O HETATM 134 C8 A2G A 10 -33.140 -16.070 -53.852 1.00 10.00 C HETATM 0 HO4 A2G A 10 -33.237 -20.210 -48.916 1.00 10.00 H new HETATM 0 HO3 A2G A 10 -35.336 -18.244 -49.475 1.00 10.00 H new HETATM 0 HN2 A2G A 10 -32.329 -15.944 -51.438 1.00 10.00 H new HETATM 0 H8B A2G A 10 -33.687 -15.196 -53.499 1.00 10.00 H new HETATM 0 H8A A2G A 10 -32.099 -15.800 -54.027 1.00 10.00 H new HETATM 0 H8 A2G A 10 -33.585 -16.425 -54.782 1.00 10.00 H new HETATM 0 H6 A2G A 10 -30.620 -19.695 -46.565 1.00 10.00 H new HETATM 0 H5 A2G A 10 -31.442 -17.578 -47.625 1.00 10.00 H new HETATM 0 H4 A2G A 10 -33.862 -17.968 -47.313 1.00 10.00 H new HETATM 0 H3 A2G A 10 -33.258 -16.409 -49.070 1.00 10.00 H new HETATM 0 H2 A2G A 10 -33.040 -18.814 -50.930 1.00 10.00 H new HETATM 0 H15 A2G A 10 -32.184 -19.656 -44.839 1.00 10.00 H new HETATM 0 H14 A2G A 10 -32.113 -20.497 -47.009 1.00 10.00 H new