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= 0.0671 USER MOD Single : A 5 THR OG1 : rot 180:sc= -0.0106 USER MOD Single : A 8 LYS NZ :NH3+ -159:sc=-0.00957 (180deg=-0.253) USER MOD Single : A 10 A2G O3 : rot 93:sc= 0.0747 USER MOD Single : A 10 A2G O4 : rot 93:sc= 0.11 USER MOD Single : A 10 A2G O6 : rot 180:sc= -0.0722 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -52.050 -73.656 -41.824 1.00 0.00 C HETATM 2 O ACE A 1 -53.245 -73.940 -41.744 1.00 0.00 O HETATM 3 CH3 ACE A 1 -51.259 -73.949 -43.094 1.00 0.00 C HETATM 0 H1 ACE A 1 -50.861 -73.018 -43.498 1.00 0.00 H new HETATM 0 H2 ACE A 1 -50.436 -74.625 -42.862 1.00 0.00 H new HETATM 0 H3 ACE A 1 -51.914 -74.413 -43.831 1.00 0.00 H new ATOM 7 N PRO A 2 -51.403 -73.095 -40.839 1.00 0.00 N ATOM 8 CA PRO A 2 -52.042 -72.752 -39.540 1.00 0.00 C ATOM 9 C PRO A 2 -53.403 -72.088 -39.731 1.00 0.00 C ATOM 10 O PRO A 2 -53.487 -70.922 -40.116 1.00 0.00 O ATOM 11 CB PRO A 2 -51.053 -71.786 -38.869 1.00 0.00 C ATOM 12 CG PRO A 2 -49.897 -71.616 -39.811 1.00 0.00 C ATOM 13 CD PRO A 2 -49.989 -72.728 -40.855 1.00 0.00 C ATOM 0 HA PRO A 2 -52.236 -73.641 -38.940 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -51.529 -70.827 -38.666 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -50.715 -72.183 -37.912 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -49.933 -70.637 -40.289 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -48.951 -71.673 -39.272 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -49.676 -72.381 -41.840 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -49.352 -73.574 -40.597 1.00 0.00 H new ATOM 21 N THR A 3 -54.465 -72.838 -39.458 1.00 0.00 N ATOM 22 CA THR A 3 -55.817 -72.312 -39.603 1.00 0.00 C ATOM 23 C THR A 3 -56.339 -71.798 -38.264 1.00 0.00 C ATOM 24 O THR A 3 -56.374 -70.592 -38.023 1.00 0.00 O ATOM 25 CB THR A 3 -56.750 -73.404 -40.131 1.00 0.00 C ATOM 26 OG1 THR A 3 -56.108 -74.652 -39.988 1.00 0.00 O ATOM 27 CG2 THR A 3 -57.041 -73.165 -41.613 1.00 0.00 C ATOM 0 H THR A 3 -54.417 -73.805 -39.137 1.00 0.00 H new ATOM 0 HA THR A 3 -55.790 -71.484 -40.312 1.00 0.00 H new ATOM 0 HB THR A 3 -57.685 -73.388 -39.572 1.00 0.00 H new ATOM 0 HG21 THR A 3 -57.706 -73.945 -41.984 1.00 0.00 H new ATOM 0 HG22 THR A 3 -57.518 -72.193 -41.738 1.00 0.00 H new ATOM 0 HG23 THR A 3 -56.107 -73.186 -42.175 1.00 0.00 H new ATOM 34 N THR A 4 -56.743 -72.722 -37.399 1.00 0.00 N ATOM 35 CA THR A 4 -57.261 -72.351 -36.087 1.00 0.00 C ATOM 36 C THR A 4 -56.136 -72.316 -35.057 1.00 0.00 C ATOM 37 O THR A 4 -54.966 -72.500 -35.395 1.00 0.00 O ATOM 38 CB THR A 4 -58.329 -73.353 -35.645 1.00 0.00 C ATOM 39 OG1 THR A 4 -58.295 -74.488 -36.500 1.00 0.00 O ATOM 40 CG2 THR A 4 -59.708 -72.697 -35.719 1.00 0.00 C ATOM 0 H THR A 4 -56.722 -73.726 -37.580 1.00 0.00 H new ATOM 0 HA THR A 4 -57.703 -71.357 -36.159 1.00 0.00 H new ATOM 0 HB THR A 4 -58.132 -73.665 -34.619 1.00 0.00 H new ATOM 0 HG1 THR A 4 -58.978 -75.132 -36.217 1.00 0.00 H new ATOM 0 HG21 THR A 4 -60.468 -73.412 -35.404 1.00 0.00 H new ATOM 0 HG22 THR A 4 -59.733 -71.827 -35.062 1.00 0.00 H new ATOM 0 HG23 THR A 4 -59.907 -72.383 -36.744 1.00 0.00 H new ATOM 48 N THR A 5 -56.499 -72.079 -33.801 1.00 0.00 N ATOM 49 CA THR A 5 -55.510 -72.021 -32.729 1.00 0.00 C ATOM 50 C THR A 5 -55.117 -73.428 -32.287 1.00 0.00 C ATOM 51 O THR A 5 -55.716 -74.415 -32.713 1.00 0.00 O ATOM 52 CB THR A 5 -56.078 -71.249 -31.536 1.00 0.00 C ATOM 53 OG1 THR A 5 -56.454 -72.165 -30.518 1.00 0.00 O ATOM 54 CG2 THR A 5 -57.301 -70.446 -31.981 1.00 0.00 C ATOM 0 H THR A 5 -57.462 -71.925 -33.501 1.00 0.00 H new ATOM 0 HA THR A 5 -54.624 -71.509 -33.104 1.00 0.00 H new ATOM 0 HB THR A 5 -55.321 -70.567 -31.150 1.00 0.00 H new ATOM 0 HG1 THR A 5 -56.817 -71.672 -29.752 1.00 0.00 H new ATOM 0 HG21 THR A 5 -57.705 -69.897 -31.131 1.00 0.00 H new ATOM 0 HG22 THR A 5 -57.010 -69.743 -32.762 1.00 0.00 H new ATOM 0 HG23 THR A 5 -58.061 -71.125 -32.368 1.00 0.00 H new ATOM 62 N PRO A 6 -54.125 -73.528 -31.445 1.00 0.00 N ATOM 63 CA PRO A 6 -53.639 -74.830 -30.918 1.00 0.00 C ATOM 64 C PRO A 6 -54.577 -75.406 -29.860 1.00 0.00 C ATOM 65 O PRO A 6 -54.822 -74.781 -28.828 1.00 0.00 O ATOM 66 CB PRO A 6 -52.263 -74.510 -30.310 1.00 0.00 C ATOM 67 CG PRO A 6 -52.023 -73.044 -30.519 1.00 0.00 C ATOM 68 CD PRO A 6 -53.358 -72.408 -30.902 1.00 0.00 C ATOM 0 HA PRO A 6 -53.589 -75.585 -31.702 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -52.243 -74.757 -29.248 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -51.482 -75.101 -30.789 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -51.628 -72.587 -29.612 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -51.284 -72.885 -31.304 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -53.853 -71.963 -30.039 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -53.228 -71.615 -31.639 1.00 0.00 H new ATOM 76 N LEU A 7 -55.097 -76.600 -30.123 1.00 0.00 N ATOM 77 CA LEU A 7 -56.007 -77.250 -29.188 1.00 0.00 C ATOM 78 C LEU A 7 -55.236 -77.829 -28.005 1.00 0.00 C ATOM 79 O LEU A 7 -54.012 -77.950 -28.050 1.00 0.00 O ATOM 80 CB LEU A 7 -56.775 -78.368 -29.895 1.00 0.00 C ATOM 81 CG LEU A 7 -57.698 -77.762 -30.953 1.00 0.00 C ATOM 82 CD1 LEU A 7 -57.743 -78.678 -32.177 1.00 0.00 C ATOM 83 CD2 LEU A 7 -59.108 -77.617 -30.376 1.00 0.00 C ATOM 0 H LEU A 7 -54.905 -77.134 -30.970 1.00 0.00 H new ATOM 0 HA LEU A 7 -56.711 -76.504 -28.819 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -56.078 -79.064 -30.361 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -57.358 -78.937 -29.171 1.00 0.00 H new ATOM 0 HG LEU A 7 -57.320 -76.782 -31.245 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -58.401 -78.246 -32.931 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -56.739 -78.784 -32.589 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -58.121 -79.658 -31.885 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -59.767 -77.185 -31.129 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -59.484 -78.597 -30.084 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -59.079 -76.965 -29.503 1.00 0.00 H new ATOM 95 N LYS A 8 -55.961 -78.185 -26.950 1.00 0.00 N ATOM 96 CA LYS A 8 -55.333 -78.751 -25.761 1.00 0.00 C ATOM 97 C LYS A 8 -56.338 -79.581 -24.969 1.00 0.00 C ATOM 98 O LYS A 8 -56.095 -79.909 -23.807 1.00 0.00 O ATOM 99 CB LYS A 8 -54.785 -77.629 -24.876 1.00 0.00 C ATOM 100 CG LYS A 8 -55.872 -76.576 -24.655 1.00 0.00 C ATOM 101 CD LYS A 8 -55.451 -75.639 -23.520 1.00 0.00 C ATOM 102 CE LYS A 8 -56.316 -74.378 -23.551 1.00 0.00 C ATOM 103 NZ LYS A 8 -55.877 -73.502 -24.674 1.00 0.00 N ATOM 0 H LYS A 8 -56.975 -78.093 -26.893 1.00 0.00 H new ATOM 0 HA LYS A 8 -54.514 -79.397 -26.077 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -54.456 -78.034 -23.919 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -53.913 -77.174 -25.346 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -56.033 -76.006 -25.570 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -56.818 -77.060 -24.410 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -55.559 -76.143 -22.560 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -54.399 -75.374 -23.625 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -57.365 -74.647 -23.674 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -56.233 -73.844 -22.605 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -56.192 -72.527 -24.497 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -54.840 -73.523 -24.746 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -56.293 -73.844 -25.564 1.00 0.00 H new HETATM 117 N NH2 A 9 -57.458 -79.944 -25.532 1.00 0.00 N TER 120 NH2 A 9 HETATM 121 O A2G A 10 -57.677 -76.046 -41.008 1.00 0.00 O HETATM 122 C1 A2G A 10 -57.093 -75.642 -39.790 1.00 0.00 C HETATM 123 C2 A2G A 10 -56.424 -76.861 -39.152 1.00 0.00 C HETATM 124 N2 A2G A 10 -55.850 -76.500 -37.863 1.00 0.00 N HETATM 125 C3 A2G A 10 -55.333 -77.382 -40.089 1.00 0.00 C HETATM 126 O3 A2G A 10 -54.834 -78.616 -39.596 1.00 0.00 O HETATM 127 C4 A2G A 10 -55.917 -77.590 -41.487 1.00 0.00 C HETATM 128 O4 A2G A 10 -56.831 -78.677 -41.461 1.00 0.00 O HETATM 129 C5 A2G A 10 -56.646 -76.320 -41.930 1.00 0.00 C HETATM 130 C6 A2G A 10 -57.268 -76.537 -43.311 1.00 0.00 C HETATM 131 O6 A2G A 10 -56.302 -77.109 -44.180 1.00 0.00 O HETATM 132 C7 A2G A 10 -56.181 -77.155 -36.755 1.00 0.00 C HETATM 133 O7 A2G A 10 -56.979 -78.092 -36.744 1.00 0.00 O HETATM 134 C8 A2G A 10 -55.549 -76.653 -35.461 1.00 0.00 C HETATM 0 HO4 A2G A 10 -57.737 -78.339 -41.300 1.00 0.00 H new HETATM 0 HO3 A2G A 10 -55.323 -79.356 -40.012 1.00 0.00 H new HETATM 0 HN2 A2G A 10 -55.182 -75.731 -37.810 1.00 0.00 H new HETATM 0 H8B A2G A 10 -54.464 -76.720 -35.536 1.00 0.00 H new HETATM 0 H8A A2G A 10 -55.838 -75.615 -35.294 1.00 0.00 H new HETATM 0 H8 A2G A 10 -55.893 -77.264 -34.627 1.00 0.00 H new HETATM 0 H6 A2G A 10 -57.621 -75.589 -43.716 1.00 0.00 H new HETATM 0 H5 A2G A 10 -55.940 -75.490 -41.974 1.00 0.00 H new HETATM 0 H4 A2G A 10 -55.112 -77.809 -42.188 1.00 0.00 H new HETATM 0 H3 A2G A 10 -54.521 -76.656 -40.139 1.00 0.00 H new HETATM 0 H2 A2G A 10 -57.167 -77.642 -38.992 1.00 0.00 H new HETATM 0 H15 A2G A 10 -56.700 -77.250 -45.064 1.00 0.00 H new HETATM 0 H14 A2G A 10 -58.135 -77.192 -43.232 1.00 0.00 H new