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= -0.0166 USER MOD Single : A 5 THR OG1 : rot -33:sc= -0.0276! USER MOD Single : A 8 LYS NZ :NH3+ -161:sc=-0.00118 (180deg=-0.326) USER MOD Single : A 10 A2G O3 : rot 87:sc= 0.076 USER MOD Single : A 10 A2G O4 : rot 90:sc= 0.0951 USER MOD Single : A 10 A2G O6 : rot 180:sc= -0.0796 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -52.810 -73.426 -43.460 1.00 0.00 C HETATM 2 O ACE A 1 -53.735 -74.051 -42.940 1.00 0.00 O HETATM 3 CH3 ACE A 1 -52.570 -73.488 -44.965 1.00 0.00 C HETATM 0 H1 ACE A 1 -52.649 -72.486 -45.388 1.00 0.00 H new HETATM 0 H2 ACE A 1 -51.574 -73.886 -45.159 1.00 0.00 H new HETATM 0 H3 ACE A 1 -53.316 -74.136 -45.426 1.00 0.00 H new ATOM 7 N PRO A 2 -51.995 -72.686 -42.760 1.00 0.00 N ATOM 8 CA PRO A 2 -52.104 -72.531 -41.285 1.00 0.00 C ATOM 9 C PRO A 2 -53.547 -72.303 -40.840 1.00 0.00 C ATOM 10 O PRO A 2 -54.412 -71.978 -41.651 1.00 0.00 O ATOM 11 CB PRO A 2 -51.233 -71.306 -40.961 1.00 0.00 C ATOM 12 CG PRO A 2 -50.669 -70.814 -42.262 1.00 0.00 C ATOM 13 CD PRO A 2 -50.876 -71.914 -43.299 1.00 0.00 C ATOM 0 HA PRO A 2 -51.778 -73.430 -40.762 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -51.825 -70.528 -40.478 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -50.433 -71.573 -40.270 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -51.168 -69.896 -42.573 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -49.609 -70.581 -42.157 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -51.109 -71.501 -44.281 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -49.984 -72.529 -43.415 1.00 0.00 H new ATOM 21 N THR A 3 -53.795 -72.475 -39.545 1.00 0.00 N ATOM 22 CA THR A 3 -55.136 -72.286 -39.003 1.00 0.00 C ATOM 23 C THR A 3 -55.068 -71.668 -37.611 1.00 0.00 C ATOM 24 O THR A 3 -54.003 -71.247 -37.158 1.00 0.00 O ATOM 25 CB THR A 3 -55.866 -73.629 -38.933 1.00 0.00 C ATOM 26 OG1 THR A 3 -55.013 -74.632 -39.440 1.00 0.00 O ATOM 27 CG2 THR A 3 -57.131 -73.577 -39.790 1.00 0.00 C ATOM 0 H THR A 3 -53.091 -72.743 -38.857 1.00 0.00 H new ATOM 0 HA THR A 3 -55.682 -71.611 -39.662 1.00 0.00 H new ATOM 0 HB THR A 3 -56.138 -73.844 -37.900 1.00 0.00 H new ATOM 0 HG21 THR A 3 -57.647 -74.536 -39.736 1.00 0.00 H new ATOM 0 HG22 THR A 3 -57.789 -72.790 -39.421 1.00 0.00 H new ATOM 0 HG23 THR A 3 -56.861 -73.368 -40.825 1.00 0.00 H new ATOM 34 N THR A 4 -56.212 -71.615 -36.936 1.00 0.00 N ATOM 35 CA THR A 4 -56.270 -71.046 -35.594 1.00 0.00 C ATOM 36 C THR A 4 -57.348 -71.736 -34.766 1.00 0.00 C ATOM 37 O THR A 4 -58.480 -71.258 -34.678 1.00 0.00 O ATOM 38 CB THR A 4 -56.568 -69.547 -35.676 1.00 0.00 C ATOM 39 OG1 THR A 4 -55.530 -68.899 -36.397 1.00 0.00 O ATOM 40 CG2 THR A 4 -56.653 -68.965 -34.264 1.00 0.00 C ATOM 0 H THR A 4 -57.105 -71.956 -37.293 1.00 0.00 H new ATOM 0 HA THR A 4 -55.304 -71.199 -35.112 1.00 0.00 H new ATOM 0 HB THR A 4 -57.518 -69.391 -36.188 1.00 0.00 H new ATOM 0 HG1 THR A 4 -55.720 -67.939 -36.452 1.00 0.00 H new ATOM 0 HG21 THR A 4 -56.865 -67.897 -34.323 1.00 0.00 H new ATOM 0 HG22 THR A 4 -57.450 -69.464 -33.712 1.00 0.00 H new ATOM 0 HG23 THR A 4 -55.704 -69.119 -33.749 1.00 0.00 H new ATOM 48 N THR A 5 -56.991 -72.864 -34.159 1.00 0.00 N ATOM 49 CA THR A 5 -57.936 -73.613 -33.340 1.00 0.00 C ATOM 50 C THR A 5 -57.197 -74.550 -32.390 1.00 0.00 C ATOM 51 O THR A 5 -57.172 -75.764 -32.593 1.00 0.00 O ATOM 52 CB THR A 5 -58.875 -74.425 -34.235 1.00 0.00 C ATOM 53 OG1 THR A 5 -59.321 -73.612 -35.311 1.00 0.00 O ATOM 54 CG2 THR A 5 -60.078 -74.900 -33.418 1.00 0.00 C ATOM 0 H THR A 5 -56.060 -73.277 -34.218 1.00 0.00 H new ATOM 0 HA THR A 5 -58.519 -72.904 -32.752 1.00 0.00 H new ATOM 0 HB THR A 5 -58.343 -75.291 -34.630 1.00 0.00 H new ATOM 0 HG1 THR A 5 -59.400 -72.683 -35.008 1.00 0.00 H new ATOM 0 HG21 THR A 5 -60.746 -75.478 -34.056 1.00 0.00 H new ATOM 0 HG22 THR A 5 -59.734 -75.524 -32.593 1.00 0.00 H new ATOM 0 HG23 THR A 5 -60.612 -74.037 -33.021 1.00 0.00 H new ATOM 62 N PRO A 6 -56.601 -74.005 -31.365 1.00 0.00 N ATOM 63 CA PRO A 6 -55.844 -74.793 -30.356 1.00 0.00 C ATOM 64 C PRO A 6 -56.771 -75.540 -29.400 1.00 0.00 C ATOM 65 O PRO A 6 -57.604 -74.933 -28.725 1.00 0.00 O ATOM 66 CB PRO A 6 -55.011 -73.747 -29.599 1.00 0.00 C ATOM 67 CG PRO A 6 -55.323 -72.412 -30.208 1.00 0.00 C ATOM 68 CD PRO A 6 -56.582 -72.578 -31.055 1.00 0.00 C ATOM 0 HA PRO A 6 -55.232 -75.563 -30.826 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -55.257 -73.753 -28.537 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -53.947 -73.969 -29.681 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -55.479 -71.663 -29.431 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -54.491 -72.066 -30.821 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -57.475 -72.274 -30.509 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -56.540 -71.972 -31.960 1.00 0.00 H new ATOM 76 N LEU A 7 -56.622 -76.860 -29.350 1.00 0.00 N ATOM 77 CA LEU A 7 -57.452 -77.679 -28.473 1.00 0.00 C ATOM 78 C LEU A 7 -56.988 -77.555 -27.026 1.00 0.00 C ATOM 79 O LEU A 7 -57.805 -77.467 -26.108 1.00 0.00 O ATOM 80 CB LEU A 7 -57.383 -79.145 -28.909 1.00 0.00 C ATOM 81 CG LEU A 7 -58.657 -79.511 -29.673 1.00 0.00 C ATOM 82 CD1 LEU A 7 -59.853 -79.471 -28.721 1.00 0.00 C ATOM 83 CD2 LEU A 7 -58.875 -78.507 -30.807 1.00 0.00 C ATOM 0 H LEU A 7 -55.941 -77.382 -29.901 1.00 0.00 H new ATOM 0 HA LEU A 7 -58.481 -77.326 -28.544 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -56.509 -79.307 -29.540 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -57.271 -79.790 -28.037 1.00 0.00 H new ATOM 0 HG LEU A 7 -58.557 -80.514 -30.088 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -60.760 -79.732 -29.266 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -59.698 -80.184 -27.912 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -59.954 -78.468 -28.306 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -59.782 -78.766 -31.353 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -58.975 -77.504 -30.391 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -58.023 -78.534 -31.486 1.00 0.00 H new ATOM 95 N LYS A 8 -55.675 -77.547 -26.828 1.00 0.00 N ATOM 96 CA LYS A 8 -55.113 -77.433 -25.487 1.00 0.00 C ATOM 97 C LYS A 8 -55.049 -75.971 -25.057 1.00 0.00 C ATOM 98 O LYS A 8 -54.618 -75.114 -25.827 1.00 0.00 O ATOM 99 CB LYS A 8 -53.710 -78.038 -25.454 1.00 0.00 C ATOM 100 CG LYS A 8 -53.591 -78.992 -24.264 1.00 0.00 C ATOM 101 CD LYS A 8 -53.874 -78.228 -22.968 1.00 0.00 C ATOM 102 CE LYS A 8 -52.911 -78.697 -21.877 1.00 0.00 C ATOM 103 NZ LYS A 8 -53.050 -80.170 -21.693 1.00 0.00 N ATOM 0 H LYS A 8 -54.983 -77.618 -27.574 1.00 0.00 H new ATOM 0 HA LYS A 8 -55.758 -77.976 -24.796 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -53.511 -78.573 -26.383 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -52.964 -77.247 -25.375 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -54.295 -79.817 -24.374 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -52.592 -79.427 -24.232 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -53.759 -77.157 -23.133 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -54.904 -78.394 -22.654 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -51.885 -78.449 -22.151 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -53.125 -78.181 -20.941 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -52.659 -80.443 -20.769 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -54.056 -80.432 -21.734 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -52.533 -80.664 -22.448 1.00 0.00 H new HETATM 117 N NH2 A 9 -55.455 -75.633 -23.863 1.00 0.00 N TER 120 NH2 A 9 HETATM 121 O A2G A 10 -56.432 -76.317 -40.209 1.00 0.00 O HETATM 122 C1 A2G A 10 -55.588 -75.889 -39.164 1.00 0.00 C HETATM 123 C2 A2G A 10 -54.458 -76.910 -39.013 1.00 0.00 C HETATM 124 N2 A2G A 10 -53.587 -76.534 -37.906 1.00 0.00 N HETATM 125 C3 A2G A 10 -53.659 -76.969 -40.316 1.00 0.00 C HETATM 126 O3 A2G A 10 -52.728 -78.040 -40.254 1.00 0.00 O HETATM 127 C4 A2G A 10 -54.613 -77.191 -41.491 1.00 0.00 C HETATM 128 O4 A2G A 10 -55.159 -78.500 -41.417 1.00 0.00 O HETATM 129 C5 A2G A 10 -55.744 -76.162 -41.431 1.00 0.00 C HETATM 130 C6 A2G A 10 -56.725 -76.406 -42.580 1.00 0.00 C HETATM 131 O6 A2G A 10 -56.046 -77.036 -43.656 1.00 0.00 O HETATM 132 C7 A2G A 10 -53.418 -77.338 -36.862 1.00 0.00 C HETATM 133 O7 A2G A 10 -53.975 -78.432 -36.761 1.00 0.00 O HETATM 134 C8 A2G A 10 -52.547 -76.800 -35.732 1.00 0.00 C HETATM 0 HO4 A2G A 10 -55.984 -78.481 -40.889 1.00 0.00 H new HETATM 0 HO3 A2G A 10 -53.158 -78.866 -40.560 1.00 0.00 H new HETATM 0 HN2 A2G A 10 -53.099 -75.639 -37.934 1.00 0.00 H new HETATM 0 H8B A2G A 10 -51.548 -76.588 -36.112 1.00 0.00 H new HETATM 0 H8A A2G A 10 -52.987 -75.884 -35.338 1.00 0.00 H new HETATM 0 H8 A2G A 10 -52.482 -77.543 -34.937 1.00 0.00 H new HETATM 0 H6 A2G A 10 -57.156 -75.461 -42.911 1.00 0.00 H new HETATM 0 H5 A2G A 10 -55.329 -75.158 -41.512 1.00 0.00 H new HETATM 0 H4 A2G A 10 -54.068 -77.077 -42.428 1.00 0.00 H new HETATM 0 H3 A2G A 10 -53.124 -76.030 -40.455 1.00 0.00 H new HETATM 0 H2 A2G A 10 -54.881 -77.892 -38.801 1.00 0.00 H new HETATM 0 H15 A2G A 10 -56.674 -77.194 -44.391 1.00 0.00 H new HETATM 0 H14 A2G A 10 -57.551 -77.032 -42.241 1.00 0.00 H new