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 Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 THR OG1 : rot 180:sc= -0.848 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 A2G O3 : rot 93:sc= 0.0744 USER MOD Single : A 10 A2G O4 : rot 91:sc= 0.097 USER MOD Single : A 10 A2G O6 : rot 180:sc= -0.0075 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -50.216 -72.398 -40.744 1.00 0.00 C HETATM 2 O ACE A 1 -50.915 -72.722 -41.704 1.00 0.00 O HETATM 3 CH3 ACE A 1 -49.016 -71.475 -40.925 1.00 0.00 C HETATM 0 H1 ACE A 1 -49.154 -70.577 -40.323 1.00 0.00 H new HETATM 0 H2 ACE A 1 -48.110 -71.990 -40.606 1.00 0.00 H new HETATM 0 H3 ACE A 1 -48.926 -71.198 -41.975 1.00 0.00 H new ATOM 7 N PRO A 2 -50.462 -72.820 -39.534 1.00 0.00 N ATOM 8 CA PRO A 2 -51.597 -73.723 -39.205 1.00 0.00 C ATOM 9 C PRO A 2 -52.934 -72.985 -39.202 1.00 0.00 C ATOM 10 O PRO A 2 -53.053 -71.897 -39.768 1.00 0.00 O ATOM 11 CB PRO A 2 -51.268 -74.260 -37.803 1.00 0.00 C ATOM 12 CG PRO A 2 -49.961 -73.644 -37.393 1.00 0.00 C ATOM 13 CD PRO A 2 -49.682 -72.483 -38.344 1.00 0.00 C ATOM 0 HA PRO A 2 -51.706 -74.515 -39.946 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -52.056 -74.000 -37.096 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -51.195 -75.348 -37.814 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -50.010 -73.292 -36.362 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -49.159 -74.380 -37.441 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -49.994 -71.530 -37.916 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -48.619 -72.397 -38.572 1.00 0.00 H new ATOM 21 N THR A 3 -53.933 -73.582 -38.562 1.00 0.00 N ATOM 22 CA THR A 3 -55.255 -72.971 -38.491 1.00 0.00 C ATOM 23 C THR A 3 -55.422 -72.201 -37.186 1.00 0.00 C ATOM 24 O THR A 3 -54.691 -72.430 -36.222 1.00 0.00 O ATOM 25 CB THR A 3 -56.335 -74.051 -38.590 1.00 0.00 C ATOM 26 OG1 THR A 3 -55.706 -75.304 -38.751 1.00 0.00 O ATOM 27 CG2 THR A 3 -57.226 -73.785 -39.805 1.00 0.00 C ATOM 0 H THR A 3 -53.854 -74.482 -38.088 1.00 0.00 H new ATOM 0 HA THR A 3 -55.358 -72.276 -39.324 1.00 0.00 H new ATOM 0 HB THR A 3 -56.945 -74.042 -37.686 1.00 0.00 H new ATOM 0 HG21 THR A 3 -57.993 -74.557 -39.870 1.00 0.00 H new ATOM 0 HG22 THR A 3 -57.701 -72.810 -39.701 1.00 0.00 H new ATOM 0 HG23 THR A 3 -56.620 -73.799 -40.711 1.00 0.00 H new ATOM 34 N THR A 4 -56.387 -71.287 -37.162 1.00 0.00 N ATOM 35 CA THR A 4 -56.639 -70.490 -35.968 1.00 0.00 C ATOM 36 C THR A 4 -57.678 -71.167 -35.080 1.00 0.00 C ATOM 37 O THR A 4 -58.410 -70.502 -34.346 1.00 0.00 O ATOM 38 CB THR A 4 -57.135 -69.096 -36.365 1.00 0.00 C ATOM 39 OG1 THR A 4 -58.505 -69.172 -36.733 1.00 0.00 O ATOM 40 CG2 THR A 4 -56.315 -68.580 -37.548 1.00 0.00 C ATOM 0 H THR A 4 -57.002 -71.081 -37.949 1.00 0.00 H new ATOM 0 HA THR A 4 -55.706 -70.399 -35.412 1.00 0.00 H new ATOM 0 HB THR A 4 -57.021 -68.414 -35.522 1.00 0.00 H new ATOM 0 HG1 THR A 4 -58.826 -68.281 -36.986 1.00 0.00 H new ATOM 0 HG21 THR A 4 -56.668 -67.588 -37.830 1.00 0.00 H new ATOM 0 HG22 THR A 4 -55.264 -68.524 -37.265 1.00 0.00 H new ATOM 0 HG23 THR A 4 -56.428 -69.259 -38.393 1.00 0.00 H new ATOM 48 N THR A 5 -57.736 -72.493 -35.151 1.00 0.00 N ATOM 49 CA THR A 5 -58.690 -73.250 -34.350 1.00 0.00 C ATOM 50 C THR A 5 -58.181 -73.409 -32.921 1.00 0.00 C ATOM 51 O THR A 5 -56.976 -73.378 -32.671 1.00 0.00 O ATOM 52 CB THR A 5 -58.914 -74.630 -34.970 1.00 0.00 C ATOM 53 OG1 THR A 5 -60.300 -74.815 -35.223 1.00 0.00 O ATOM 54 CG2 THR A 5 -58.422 -75.711 -34.007 1.00 0.00 C ATOM 0 H THR A 5 -57.138 -73.062 -35.751 1.00 0.00 H new ATOM 0 HA THR A 5 -59.633 -72.704 -34.330 1.00 0.00 H new ATOM 0 HB THR A 5 -58.360 -74.701 -35.906 1.00 0.00 H new ATOM 0 HG1 THR A 5 -60.445 -75.698 -35.622 1.00 0.00 H new ATOM 0 HG21 THR A 5 -58.582 -76.694 -34.450 1.00 0.00 H new ATOM 0 HG22 THR A 5 -57.359 -75.569 -33.814 1.00 0.00 H new ATOM 0 HG23 THR A 5 -58.974 -75.642 -33.069 1.00 0.00 H new ATOM 62 N PRO A 6 -59.078 -73.578 -31.987 1.00 0.00 N ATOM 63 CA PRO A 6 -58.731 -73.740 -30.550 1.00 0.00 C ATOM 64 C PRO A 6 -57.564 -74.703 -30.348 1.00 0.00 C ATOM 65 O PRO A 6 -57.483 -75.742 -31.002 1.00 0.00 O ATOM 66 CB PRO A 6 -60.012 -74.293 -29.905 1.00 0.00 C ATOM 67 CG PRO A 6 -61.031 -74.428 -31.000 1.00 0.00 C ATOM 68 CD PRO A 6 -60.522 -73.633 -32.201 1.00 0.00 C ATOM 0 HA PRO A 6 -58.408 -72.798 -30.107 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -59.822 -75.257 -29.434 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -60.371 -73.623 -29.124 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -61.172 -75.476 -31.266 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -61.999 -74.049 -30.672 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -60.770 -74.125 -33.142 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -60.961 -72.636 -32.237 1.00 0.00 H new ATOM 76 N LEU A 7 -56.662 -74.349 -29.438 1.00 0.00 N ATOM 77 CA LEU A 7 -55.503 -75.189 -29.158 1.00 0.00 C ATOM 78 C LEU A 7 -55.906 -76.393 -28.315 1.00 0.00 C ATOM 79 O LEU A 7 -57.010 -76.443 -27.772 1.00 0.00 O ATOM 80 CB LEU A 7 -54.437 -74.379 -28.419 1.00 0.00 C ATOM 81 CG LEU A 7 -53.908 -73.273 -29.334 1.00 0.00 C ATOM 82 CD1 LEU A 7 -53.848 -71.955 -28.561 1.00 0.00 C ATOM 83 CD2 LEU A 7 -52.505 -73.643 -29.820 1.00 0.00 C ATOM 0 H LEU A 7 -56.710 -73.493 -28.886 1.00 0.00 H new ATOM 0 HA LEU A 7 -55.097 -75.543 -30.105 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -54.859 -73.945 -27.513 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -53.620 -75.031 -28.109 1.00 0.00 H new ATOM 0 HG LEU A 7 -54.573 -73.161 -30.190 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -53.471 -71.167 -29.213 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -54.847 -71.691 -28.213 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -53.183 -72.066 -27.704 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -52.127 -72.856 -30.472 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -51.841 -73.755 -28.963 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -52.547 -74.582 -30.371 1.00 0.00 H new ATOM 95 N LYS A 8 -55.003 -77.364 -28.208 1.00 0.00 N ATOM 96 CA LYS A 8 -55.276 -78.565 -27.427 1.00 0.00 C ATOM 97 C LYS A 8 -54.988 -78.320 -25.950 1.00 0.00 C ATOM 98 O LYS A 8 -55.170 -79.215 -25.124 1.00 0.00 O ATOM 99 CB LYS A 8 -54.414 -79.723 -27.932 1.00 0.00 C ATOM 100 CG LYS A 8 -52.943 -79.434 -27.631 1.00 0.00 C ATOM 101 CD LYS A 8 -52.060 -80.413 -28.409 1.00 0.00 C ATOM 102 CE LYS A 8 -50.612 -80.284 -27.932 1.00 0.00 C ATOM 103 NZ LYS A 8 -49.697 -80.332 -29.107 1.00 0.00 N ATOM 0 H LYS A 8 -54.083 -77.343 -28.649 1.00 0.00 H new ATOM 0 HA LYS A 8 -56.330 -78.820 -27.543 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -54.718 -80.653 -27.452 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -54.557 -79.856 -29.004 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -52.699 -78.409 -27.908 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -52.754 -79.529 -26.562 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -52.413 -81.434 -28.262 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -52.122 -80.205 -29.477 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -50.478 -79.347 -27.391 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -50.373 -81.090 -27.238 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -48.712 -80.244 -28.784 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -49.819 -81.237 -29.605 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -49.920 -79.548 -29.753 1.00 0.00 H new HETATM 117 N NH2 A 9 -54.548 -77.153 -25.564 1.00 0.00 N TER 120 NH2 A 9 HETATM 121 O A2G A 10 -57.285 -76.646 -39.825 1.00 0.00 O HETATM 122 C1 A2G A 10 -56.677 -76.315 -38.597 1.00 0.00 C HETATM 123 C2 A2G A 10 -55.981 -77.566 -38.055 1.00 0.00 C HETATM 124 N2 A2G A 10 -55.380 -77.283 -36.758 1.00 0.00 N HETATM 125 C3 A2G A 10 -54.907 -78.012 -39.048 1.00 0.00 C HETATM 126 O3 A2G A 10 -54.385 -79.271 -38.647 1.00 0.00 O HETATM 127 C4 A2G A 10 -55.522 -78.137 -40.443 1.00 0.00 C HETATM 128 O4 A2G A 10 -56.424 -79.232 -40.467 1.00 0.00 O HETATM 129 C5 A2G A 10 -56.274 -76.848 -40.786 1.00 0.00 C HETATM 130 C6 A2G A 10 -56.925 -76.982 -42.164 1.00 0.00 C HETATM 131 O6 A2G A 10 -55.923 -77.230 -43.139 1.00 0.00 O HETATM 132 C7 A2G A 10 -55.673 -78.018 -35.689 1.00 0.00 C HETATM 133 O7 A2G A 10 -56.455 -78.967 -35.723 1.00 0.00 O HETATM 134 C8 A2G A 10 -55.010 -77.598 -34.381 1.00 0.00 C HETATM 0 HO4 A2G A 10 -57.323 -78.920 -40.232 1.00 0.00 H new HETATM 0 HO3 A2G A 10 -54.876 -79.988 -39.099 1.00 0.00 H new HETATM 0 HN2 A2G A 10 -54.723 -76.508 -36.668 1.00 0.00 H new HETATM 0 H8B A2G A 10 -53.927 -77.646 -34.491 1.00 0.00 H new HETATM 0 H8A A2G A 10 -55.305 -76.578 -34.134 1.00 0.00 H new HETATM 0 H8 A2G A 10 -55.324 -78.270 -33.582 1.00 0.00 H new HETATM 0 H6 A2G A 10 -57.470 -76.071 -42.411 1.00 0.00 H new HETATM 0 H5 A2G A 10 -55.578 -76.009 -40.791 1.00 0.00 H new HETATM 0 H4 A2G A 10 -54.731 -78.303 -41.175 1.00 0.00 H new HETATM 0 H3 A2G A 10 -54.104 -77.275 -39.069 1.00 0.00 H new HETATM 0 H2 A2G A 10 -56.713 -78.364 -37.929 1.00 0.00 H new HETATM 0 H15 A2G A 10 -56.340 -77.318 -44.022 1.00 0.00 H new HETATM 0 H14 A2G A 10 -57.651 -77.795 -42.158 1.00 0.00 H new