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 124:sc= 0.226 USER MOD Single : A 5 THR OG1 : rot -13:sc= 0.779 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 A2G O3 : rot 87:sc= 0.0807 USER MOD Single : A 10 A2G O4 : rot 86:sc= 0.115 USER MOD Single : A 10 A2G O6 : rot 180:sc= -0.124 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -50.975 -73.242 -40.333 1.00 0.00 C HETATM 2 O ACE A 1 -51.772 -74.180 -40.324 1.00 0.00 O HETATM 3 CH3 ACE A 1 -49.748 -73.264 -41.237 1.00 0.00 C HETATM 0 H1 ACE A 1 -49.784 -72.416 -41.921 1.00 0.00 H new HETATM 0 H2 ACE A 1 -48.846 -73.201 -40.628 1.00 0.00 H new HETATM 0 H3 ACE A 1 -49.735 -74.191 -41.810 1.00 0.00 H new ATOM 7 N PRO A 2 -51.136 -72.189 -39.577 1.00 0.00 N ATOM 8 CA PRO A 2 -52.285 -72.027 -38.646 1.00 0.00 C ATOM 9 C PRO A 2 -53.573 -71.674 -39.386 1.00 0.00 C ATOM 10 O PRO A 2 -53.607 -70.734 -40.180 1.00 0.00 O ATOM 11 CB PRO A 2 -51.862 -70.882 -37.711 1.00 0.00 C ATOM 12 CG PRO A 2 -50.493 -70.445 -38.143 1.00 0.00 C ATOM 13 CD PRO A 2 -50.237 -71.038 -39.527 1.00 0.00 C ATOM 0 HA PRO A 2 -52.502 -72.951 -38.110 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -52.568 -70.054 -37.772 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -51.851 -71.216 -36.673 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -50.430 -69.357 -38.174 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -49.740 -70.788 -37.434 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -50.458 -70.321 -40.318 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -49.196 -71.336 -39.649 1.00 0.00 H new ATOM 21 N THR A 3 -54.630 -72.434 -39.117 1.00 0.00 N ATOM 22 CA THR A 3 -55.915 -72.193 -39.764 1.00 0.00 C ATOM 23 C THR A 3 -57.061 -72.474 -38.797 1.00 0.00 C ATOM 24 O THR A 3 -58.097 -71.809 -38.836 1.00 0.00 O ATOM 25 CB THR A 3 -56.055 -73.085 -40.998 1.00 0.00 C ATOM 26 OG1 THR A 3 -55.149 -74.166 -40.884 1.00 0.00 O ATOM 27 CG2 THR A 3 -55.715 -72.283 -42.254 1.00 0.00 C ATOM 0 H THR A 3 -54.623 -73.215 -38.461 1.00 0.00 H new ATOM 0 HA THR A 3 -55.958 -71.147 -40.067 1.00 0.00 H new ATOM 0 HB THR A 3 -57.078 -73.454 -41.069 1.00 0.00 H new ATOM 0 HG21 THR A 3 -55.816 -72.921 -43.132 1.00 0.00 H new ATOM 0 HG22 THR A 3 -56.396 -71.437 -42.341 1.00 0.00 H new ATOM 0 HG23 THR A 3 -54.690 -71.918 -42.186 1.00 0.00 H new ATOM 34 N THR A 4 -56.868 -73.464 -37.930 1.00 0.00 N ATOM 35 CA THR A 4 -57.892 -73.821 -36.955 1.00 0.00 C ATOM 36 C THR A 4 -57.691 -73.044 -35.658 1.00 0.00 C ATOM 37 O THR A 4 -57.322 -71.871 -35.676 1.00 0.00 O ATOM 38 CB THR A 4 -57.837 -75.324 -36.667 1.00 0.00 C ATOM 39 OG1 THR A 4 -57.615 -76.028 -37.880 1.00 0.00 O ATOM 40 CG2 THR A 4 -59.159 -75.775 -36.045 1.00 0.00 C ATOM 0 H THR A 4 -56.020 -74.028 -37.883 1.00 0.00 H new ATOM 0 HA THR A 4 -58.867 -73.566 -37.370 1.00 0.00 H new ATOM 0 HB THR A 4 -57.023 -75.533 -35.972 1.00 0.00 H new ATOM 0 HG1 THR A 4 -56.813 -76.585 -37.793 1.00 0.00 H new ATOM 0 HG21 THR A 4 -59.119 -76.845 -35.841 1.00 0.00 H new ATOM 0 HG22 THR A 4 -59.326 -75.234 -35.114 1.00 0.00 H new ATOM 0 HG23 THR A 4 -59.976 -75.568 -36.737 1.00 0.00 H new ATOM 48 N THR A 5 -57.936 -73.708 -34.533 1.00 0.00 N ATOM 49 CA THR A 5 -57.779 -73.070 -33.230 1.00 0.00 C ATOM 50 C THR A 5 -57.639 -74.119 -32.132 1.00 0.00 C ATOM 51 O THR A 5 -58.512 -74.259 -31.276 1.00 0.00 O ATOM 52 CB THR A 5 -58.988 -72.178 -32.937 1.00 0.00 C ATOM 53 OG1 THR A 5 -59.054 -71.140 -33.904 1.00 0.00 O ATOM 54 CG2 THR A 5 -58.846 -71.569 -31.541 1.00 0.00 C ATOM 0 H THR A 5 -58.242 -74.680 -34.496 1.00 0.00 H new ATOM 0 HA THR A 5 -56.875 -72.461 -33.251 1.00 0.00 H new ATOM 0 HB THR A 5 -59.900 -72.774 -32.981 1.00 0.00 H new ATOM 0 HG1 THR A 5 -58.210 -71.102 -34.401 1.00 0.00 H new ATOM 0 HG21 THR A 5 -59.707 -70.934 -31.332 1.00 0.00 H new ATOM 0 HG22 THR A 5 -58.795 -72.366 -30.800 1.00 0.00 H new ATOM 0 HG23 THR A 5 -57.935 -70.972 -31.495 1.00 0.00 H new ATOM 62 N PRO A 6 -56.559 -74.851 -32.147 1.00 0.00 N ATOM 63 CA PRO A 6 -56.290 -75.920 -31.148 1.00 0.00 C ATOM 64 C PRO A 6 -56.608 -75.465 -29.725 1.00 0.00 C ATOM 65 O PRO A 6 -56.797 -74.276 -29.472 1.00 0.00 O ATOM 66 CB PRO A 6 -54.791 -76.222 -31.302 1.00 0.00 C ATOM 67 CG PRO A 6 -54.269 -75.314 -32.376 1.00 0.00 C ATOM 68 CD PRO A 6 -55.473 -74.741 -33.120 1.00 0.00 C ATOM 0 HA PRO A 6 -56.916 -76.796 -31.319 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -54.265 -76.051 -30.363 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -54.634 -77.267 -31.570 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -53.670 -74.513 -31.943 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -53.621 -75.862 -33.060 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -55.305 -73.706 -33.419 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -55.689 -75.304 -34.028 1.00 0.00 H new ATOM 76 N LEU A 7 -56.662 -76.420 -28.803 1.00 0.00 N ATOM 77 CA LEU A 7 -56.957 -76.106 -27.409 1.00 0.00 C ATOM 78 C LEU A 7 -56.578 -77.274 -26.505 1.00 0.00 C ATOM 79 O LEU A 7 -57.401 -78.142 -26.218 1.00 0.00 O ATOM 80 CB LEU A 7 -58.447 -75.796 -27.247 1.00 0.00 C ATOM 81 CG LEU A 7 -59.273 -76.910 -27.892 1.00 0.00 C ATOM 82 CD1 LEU A 7 -60.289 -77.443 -26.881 1.00 0.00 C ATOM 83 CD2 LEU A 7 -60.012 -76.354 -29.111 1.00 0.00 C ATOM 0 H LEU A 7 -56.507 -77.410 -28.993 1.00 0.00 H new ATOM 0 HA LEU A 7 -56.371 -75.233 -27.121 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -58.698 -75.708 -26.190 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -58.683 -74.838 -27.711 1.00 0.00 H new ATOM 0 HG LEU A 7 -58.612 -77.719 -28.203 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -60.878 -78.237 -27.341 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -59.764 -77.838 -26.011 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -60.951 -76.635 -26.569 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -60.601 -77.147 -29.572 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -60.673 -75.546 -28.798 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -59.289 -75.973 -29.832 1.00 0.00 H new ATOM 95 N LYS A 8 -55.325 -77.288 -26.059 1.00 0.00 N ATOM 96 CA LYS A 8 -54.847 -78.355 -25.187 1.00 0.00 C ATOM 97 C LYS A 8 -55.216 -78.067 -23.735 1.00 0.00 C ATOM 98 O LYS A 8 -54.974 -78.894 -22.856 1.00 0.00 O ATOM 99 CB LYS A 8 -53.327 -78.491 -25.311 1.00 0.00 C ATOM 100 CG LYS A 8 -52.721 -77.133 -25.669 1.00 0.00 C ATOM 101 CD LYS A 8 -51.231 -77.130 -25.315 1.00 0.00 C ATOM 102 CE LYS A 8 -50.555 -75.921 -25.963 1.00 0.00 C ATOM 103 NZ LYS A 8 -49.144 -75.830 -25.492 1.00 0.00 N ATOM 0 H LYS A 8 -54.628 -76.579 -26.285 1.00 0.00 H new ATOM 0 HA LYS A 8 -55.321 -79.287 -25.493 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -52.906 -78.853 -24.373 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -53.078 -79.226 -26.077 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -52.854 -76.932 -26.732 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -53.236 -76.339 -25.128 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -51.104 -77.095 -24.233 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -50.762 -78.051 -25.661 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -50.582 -76.014 -27.049 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -51.095 -75.009 -25.708 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -48.683 -75.008 -25.932 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -49.130 -75.722 -24.458 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -48.633 -76.696 -25.757 1.00 0.00 H new HETATM 117 N NH2 A 9 -55.792 -76.936 -23.430 1.00 0.00 N TER 120 NH2 A 9 HETATM 121 O A2G A 10 -56.557 -75.922 -41.522 1.00 0.00 O HETATM 122 C1 A2G A 10 -55.858 -75.314 -40.462 1.00 0.00 C HETATM 123 C2 A2G A 10 -54.849 -76.335 -39.921 1.00 0.00 C HETATM 124 N2 A2G A 10 -54.134 -75.777 -38.780 1.00 0.00 N HETATM 125 C3 A2G A 10 -53.864 -76.707 -41.031 1.00 0.00 C HETATM 126 O3 A2G A 10 -53.045 -77.783 -40.600 1.00 0.00 O HETATM 127 C4 A2G A 10 -54.640 -77.128 -42.281 1.00 0.00 C HETATM 128 O4 A2G A 10 -55.293 -78.365 -42.039 1.00 0.00 O HETATM 129 C5 A2G A 10 -55.679 -76.061 -42.615 1.00 0.00 C HETATM 130 C6 A2G A 10 -56.486 -76.493 -43.843 1.00 0.00 C HETATM 131 O6 A2G A 10 -55.717 -77.400 -44.619 1.00 0.00 O HETATM 132 C7 A2G A 10 -54.210 -76.340 -37.579 1.00 0.00 C HETATM 133 O7 A2G A 10 -54.877 -77.350 -37.354 1.00 0.00 O HETATM 134 C8 A2G A 10 -53.493 -75.612 -36.447 1.00 0.00 C HETATM 0 HO4 A2G A 10 -56.159 -78.200 -41.612 1.00 0.00 H new HETATM 0 HO3 A2G A 10 -53.489 -78.633 -40.802 1.00 0.00 H new HETATM 0 HN2 A2G A 10 -53.565 -74.940 -38.906 1.00 0.00 H new HETATM 0 H8B A2G A 10 -52.430 -75.538 -36.677 1.00 0.00 H new HETATM 0 H8A A2G A 10 -53.910 -74.611 -36.336 1.00 0.00 H new HETATM 0 H8 A2G A 10 -53.625 -76.165 -35.517 1.00 0.00 H new HETATM 0 H6 A2G A 10 -56.753 -75.622 -44.441 1.00 0.00 H new HETATM 0 H5 A2G A 10 -55.176 -75.116 -42.822 1.00 0.00 H new HETATM 0 H4 A2G A 10 -53.950 -77.240 -43.118 1.00 0.00 H new HETATM 0 H3 A2G A 10 -53.238 -75.845 -41.263 1.00 0.00 H new HETATM 0 H2 A2G A 10 -55.378 -77.230 -39.593 1.00 0.00 H new HETATM 0 H15 A2G A 10 -56.233 -77.678 -45.404 1.00 0.00 H new HETATM 0 H14 A2G A 10 -57.418 -76.964 -43.532 1.00 0.00 H new