USER MOD reduce.3.24.130724 H: found=0, std=0, add=74, rem=0, adj=6 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= 0.117 USER MOD Single : A 5 THR OG1 : rot -27:sc= 0.0642! USER MOD Single : A 8 LYS NZ :NH3+ -174:sc= -2.13 (180deg=-2.36) USER MOD Single : A 10 A2G O3 : rot 180:sc= -0.0307 USER MOD Single : A 10 A2G O4 : rot 85:sc= -0.3 USER MOD Single : A 10 A2G O6 : rot 180:sc= -0.0491 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -51.740 -74.730 -42.296 1.00 0.00 C HETATM 2 O ACE A 1 -52.825 -75.115 -41.859 1.00 0.00 O HETATM 3 CH3 ACE A 1 -51.295 -75.091 -43.709 1.00 0.00 C HETATM 0 H1 ACE A 1 -51.138 -74.179 -44.285 1.00 0.00 H new HETATM 0 H2 ACE A 1 -50.364 -75.656 -43.664 1.00 0.00 H new HETATM 0 H3 ACE A 1 -52.064 -75.696 -44.189 1.00 0.00 H new ATOM 7 N PRO A 2 -50.924 -74.003 -41.584 1.00 0.00 N ATOM 8 CA PRO A 2 -51.222 -73.576 -40.191 1.00 0.00 C ATOM 9 C PRO A 2 -52.654 -73.069 -40.044 1.00 0.00 C ATOM 10 O PRO A 2 -53.237 -72.538 -40.991 1.00 0.00 O ATOM 11 CB PRO A 2 -50.214 -72.450 -39.910 1.00 0.00 C ATOM 12 CG PRO A 2 -49.388 -72.282 -41.151 1.00 0.00 C ATOM 13 CD PRO A 2 -49.623 -73.507 -42.030 1.00 0.00 C ATOM 0 HA PRO A 2 -51.134 -74.406 -39.489 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -50.731 -71.523 -39.662 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -49.583 -72.701 -39.058 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -49.671 -71.372 -41.679 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -48.332 -72.189 -40.898 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -49.634 -73.245 -43.088 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -48.841 -74.254 -41.895 1.00 0.00 H new ATOM 21 N THR A 3 -53.217 -73.236 -38.851 1.00 0.00 N ATOM 22 CA THR A 3 -54.581 -72.793 -38.591 1.00 0.00 C ATOM 23 C THR A 3 -54.707 -72.247 -37.173 1.00 0.00 C ATOM 24 O THR A 3 -54.247 -72.870 -36.215 1.00 0.00 O ATOM 25 CB THR A 3 -55.555 -73.959 -38.780 1.00 0.00 C ATOM 26 OG1 THR A 3 -55.139 -75.029 -37.961 1.00 0.00 O ATOM 27 CG2 THR A 3 -55.538 -74.417 -40.239 1.00 0.00 C ATOM 0 H THR A 3 -52.753 -73.672 -38.054 1.00 0.00 H new ATOM 0 HA THR A 3 -54.825 -71.999 -39.296 1.00 0.00 H new ATOM 0 HB THR A 3 -56.563 -73.642 -38.513 1.00 0.00 H new ATOM 0 HG21 THR A 3 -56.233 -75.247 -40.368 1.00 0.00 H new ATOM 0 HG22 THR A 3 -55.837 -73.590 -40.883 1.00 0.00 H new ATOM 0 HG23 THR A 3 -54.532 -74.741 -40.507 1.00 0.00 H new ATOM 34 N THR A 4 -55.331 -71.080 -37.045 1.00 0.00 N ATOM 35 CA THR A 4 -55.511 -70.461 -35.738 1.00 0.00 C ATOM 36 C THR A 4 -56.838 -70.889 -35.120 1.00 0.00 C ATOM 37 O THR A 4 -57.876 -70.278 -35.371 1.00 0.00 O ATOM 38 CB THR A 4 -55.476 -68.937 -35.873 1.00 0.00 C ATOM 39 OG1 THR A 4 -55.617 -68.581 -37.240 1.00 0.00 O ATOM 40 CG2 THR A 4 -54.145 -68.405 -35.339 1.00 0.00 C ATOM 0 H THR A 4 -55.718 -70.548 -37.825 1.00 0.00 H new ATOM 0 HA THR A 4 -54.699 -70.787 -35.088 1.00 0.00 H new ATOM 0 HB THR A 4 -56.294 -68.503 -35.298 1.00 0.00 H new ATOM 0 HG1 THR A 4 -55.596 -67.605 -37.328 1.00 0.00 H new ATOM 0 HG21 THR A 4 -54.122 -67.320 -35.436 1.00 0.00 H new ATOM 0 HG22 THR A 4 -54.039 -68.678 -34.289 1.00 0.00 H new ATOM 0 HG23 THR A 4 -53.324 -68.838 -35.911 1.00 0.00 H new ATOM 48 N THR A 5 -56.796 -71.942 -34.310 1.00 0.00 N ATOM 49 CA THR A 5 -58.002 -72.443 -33.661 1.00 0.00 C ATOM 50 C THR A 5 -57.643 -73.301 -32.451 1.00 0.00 C ATOM 51 O THR A 5 -56.798 -74.192 -32.537 1.00 0.00 O ATOM 52 CB THR A 5 -58.822 -73.272 -34.651 1.00 0.00 C ATOM 53 OG1 THR A 5 -58.988 -72.539 -35.857 1.00 0.00 O ATOM 54 CG2 THR A 5 -60.193 -73.583 -34.049 1.00 0.00 C ATOM 0 H THR A 5 -55.947 -72.462 -34.089 1.00 0.00 H new ATOM 0 HA THR A 5 -58.592 -71.590 -33.325 1.00 0.00 H new ATOM 0 HB THR A 5 -58.300 -74.206 -34.861 1.00 0.00 H new ATOM 0 HG1 THR A 5 -58.953 -71.579 -35.664 1.00 0.00 H new ATOM 0 HG21 THR A 5 -60.775 -74.174 -34.756 1.00 0.00 H new ATOM 0 HG22 THR A 5 -60.065 -74.146 -33.125 1.00 0.00 H new ATOM 0 HG23 THR A 5 -60.717 -72.651 -33.837 1.00 0.00 H new ATOM 62 N PRO A 6 -58.269 -73.043 -31.336 1.00 0.00 N ATOM 63 CA PRO A 6 -58.017 -73.789 -30.074 1.00 0.00 C ATOM 64 C PRO A 6 -57.938 -75.296 -30.306 1.00 0.00 C ATOM 65 O PRO A 6 -58.961 -75.971 -30.421 1.00 0.00 O ATOM 66 CB PRO A 6 -59.213 -73.439 -29.175 1.00 0.00 C ATOM 67 CG PRO A 6 -60.096 -72.514 -29.960 1.00 0.00 C ATOM 68 CD PRO A 6 -59.289 -72.012 -31.155 1.00 0.00 C ATOM 0 HA PRO A 6 -57.060 -73.514 -29.630 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -59.756 -74.339 -28.888 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -58.877 -72.962 -28.254 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -60.994 -73.034 -30.295 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -60.423 -71.679 -29.341 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -59.912 -71.904 -32.043 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -58.843 -71.037 -30.957 1.00 0.00 H new ATOM 76 N LEU A 7 -56.716 -75.815 -30.375 1.00 0.00 N ATOM 77 CA LEU A 7 -56.515 -77.243 -30.593 1.00 0.00 C ATOM 78 C LEU A 7 -55.086 -77.643 -30.241 1.00 0.00 C ATOM 79 O LEU A 7 -54.133 -77.208 -30.885 1.00 0.00 O ATOM 80 CB LEU A 7 -56.799 -77.593 -32.055 1.00 0.00 C ATOM 81 CG LEU A 7 -57.471 -78.965 -32.131 1.00 0.00 C ATOM 82 CD1 LEU A 7 -57.728 -79.327 -33.595 1.00 0.00 C ATOM 83 CD2 LEU A 7 -56.555 -80.015 -31.499 1.00 0.00 C ATOM 0 H LEU A 7 -55.857 -75.273 -30.284 1.00 0.00 H new ATOM 0 HA LEU A 7 -57.203 -77.790 -29.948 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -57.443 -76.836 -32.503 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -55.870 -77.599 -32.625 1.00 0.00 H new ATOM 0 HG LEU A 7 -58.418 -78.937 -31.593 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -58.207 -80.305 -33.649 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -58.379 -78.578 -34.046 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -56.781 -79.356 -34.134 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -57.032 -80.994 -31.552 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -55.608 -80.043 -32.038 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -56.371 -79.757 -30.456 1.00 0.00 H new ATOM 95 N LYS A 8 -54.946 -78.475 -29.214 1.00 0.00 N ATOM 96 CA LYS A 8 -53.628 -78.927 -28.784 1.00 0.00 C ATOM 97 C LYS A 8 -53.736 -80.247 -28.027 1.00 0.00 C ATOM 98 O LYS A 8 -53.063 -80.440 -27.014 1.00 0.00 O ATOM 99 CB LYS A 8 -52.982 -77.873 -27.884 1.00 0.00 C ATOM 100 CG LYS A 8 -53.866 -77.635 -26.658 1.00 0.00 C ATOM 101 CD LYS A 8 -53.480 -76.308 -26.000 1.00 0.00 C ATOM 102 CE LYS A 8 -54.427 -75.206 -26.479 1.00 0.00 C ATOM 103 NZ LYS A 8 -54.600 -75.309 -27.956 1.00 0.00 N ATOM 0 H LYS A 8 -55.723 -78.848 -28.668 1.00 0.00 H new ATOM 0 HA LYS A 8 -53.009 -79.077 -29.669 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -51.991 -78.204 -27.572 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -52.848 -76.942 -28.435 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -54.916 -77.616 -26.951 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -53.749 -78.453 -25.947 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -53.531 -76.400 -24.915 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -52.451 -76.052 -26.250 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -55.392 -75.299 -25.981 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -54.026 -74.227 -26.216 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -55.160 -74.502 -28.297 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -53.667 -75.302 -28.416 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -55.093 -76.195 -28.187 1.00 0.00 H new HETATM 117 N NH2 A 9 -54.546 -81.174 -28.461 1.00 0.00 N TER 120 NH2 A 9 HETATM 121 O A2G A 10 -57.311 -75.622 -37.345 1.00 0.00 O HETATM 122 C1 A2G A 10 -56.056 -75.161 -36.898 1.00 0.00 C HETATM 123 C2 A2G A 10 -55.496 -76.185 -35.908 1.00 0.00 C HETATM 124 N2 A2G A 10 -54.218 -75.723 -35.378 1.00 0.00 N HETATM 125 C3 A2G A 10 -55.318 -77.526 -36.621 1.00 0.00 C HETATM 126 O3 A2G A 10 -54.976 -78.525 -35.671 1.00 0.00 O HETATM 127 C4 A2G A 10 -56.624 -77.911 -37.319 1.00 0.00 C HETATM 128 O4 A2G A 10 -57.608 -78.219 -36.343 1.00 0.00 O HETATM 129 C5 A2G A 10 -57.106 -76.741 -38.179 1.00 0.00 C HETATM 130 C6 A2G A 10 -58.433 -77.104 -38.848 1.00 0.00 C HETATM 131 O6 A2G A 10 -58.564 -78.517 -38.903 1.00 0.00 O HETATM 132 C7 A2G A 10 -54.072 -75.434 -34.089 1.00 0.00 C HETATM 133 O7 A2G A 10 -54.989 -75.535 -33.272 1.00 0.00 O HETATM 134 C8 A2G A 10 -52.717 -74.871 -33.675 1.00 0.00 C HETATM 0 HO4 A2G A 10 -58.045 -77.393 -36.047 1.00 0.00 H new HETATM 0 HO3 A2G A 10 -54.863 -79.385 -36.127 1.00 0.00 H new HETATM 0 HN2 A2G A 10 -53.422 -75.620 -36.008 1.00 0.00 H new HETATM 0 H8B A2G A 10 -51.935 -75.593 -33.911 1.00 0.00 H new HETATM 0 H8A A2G A 10 -52.529 -73.943 -34.214 1.00 0.00 H new HETATM 0 H8 A2G A 10 -52.717 -74.674 -32.603 1.00 0.00 H new HETATM 0 H6 A2G A 10 -58.472 -76.685 -39.853 1.00 0.00 H new HETATM 0 H5 A2G A 10 -56.361 -76.518 -38.943 1.00 0.00 H new HETATM 0 H4 A2G A 10 -56.456 -78.782 -37.953 1.00 0.00 H new HETATM 0 H3 A2G A 10 -54.523 -77.441 -37.361 1.00 0.00 H new HETATM 0 H2 A2G A 10 -56.191 -76.306 -35.077 1.00 0.00 H new HETATM 0 H15 A2G A 10 -59.415 -78.750 -39.330 1.00 0.00 H new HETATM 0 H14 A2G A 10 -59.264 -76.672 -38.290 1.00 0.00 H new