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=-0.00297 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 A2G O3 : rot 88:sc= 0.0973 USER MOD Single : A 10 A2G O4 : rot 82:sc= 0.135 USER MOD Single : A 10 A2G O6 : rot 180:sc= -0.0744 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -52.290 -70.058 -42.115 1.00 0.00 C HETATM 2 O ACE A 1 -53.514 -69.974 -42.016 1.00 0.00 O HETATM 3 CH3 ACE A 1 -51.443 -68.830 -42.430 1.00 0.00 C HETATM 0 H1 ACE A 1 -50.734 -68.659 -41.620 1.00 0.00 H new HETATM 0 H2 ACE A 1 -50.898 -68.993 -43.360 1.00 0.00 H new HETATM 0 H3 ACE A 1 -52.090 -67.959 -42.536 1.00 0.00 H new ATOM 7 N PRO A 2 -51.658 -71.190 -41.956 1.00 0.00 N ATOM 8 CA PRO A 2 -52.351 -72.468 -41.646 1.00 0.00 C ATOM 9 C PRO A 2 -53.414 -72.296 -40.565 1.00 0.00 C ATOM 10 O PRO A 2 -53.459 -71.272 -39.882 1.00 0.00 O ATOM 11 CB PRO A 2 -51.230 -73.405 -41.164 1.00 0.00 C ATOM 12 CG PRO A 2 -49.952 -72.622 -41.216 1.00 0.00 C ATOM 13 CD PRO A 2 -50.211 -71.372 -42.054 1.00 0.00 C ATOM 0 HA PRO A 2 -52.883 -72.856 -42.515 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -51.428 -73.754 -40.150 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -51.167 -74.289 -41.798 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -49.629 -72.349 -40.211 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -49.154 -73.220 -41.656 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -49.671 -70.509 -41.665 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -49.893 -71.508 -43.087 1.00 0.00 H new ATOM 21 N THR A 3 -54.268 -73.303 -40.415 1.00 0.00 N ATOM 22 CA THR A 3 -55.327 -73.252 -39.414 1.00 0.00 C ATOM 23 C THR A 3 -54.896 -73.972 -38.140 1.00 0.00 C ATOM 24 O THR A 3 -54.152 -74.950 -38.190 1.00 0.00 O ATOM 25 CB THR A 3 -56.598 -73.902 -39.964 1.00 0.00 C ATOM 26 OG1 THR A 3 -56.352 -74.320 -41.289 1.00 0.00 O ATOM 27 CG2 THR A 3 -57.740 -72.884 -39.971 1.00 0.00 C ATOM 0 H THR A 3 -54.248 -74.159 -40.970 1.00 0.00 H new ATOM 0 HA THR A 3 -55.527 -72.207 -39.177 1.00 0.00 H new ATOM 0 HB THR A 3 -56.875 -74.751 -39.339 1.00 0.00 H new ATOM 0 HG21 THR A 3 -58.643 -73.352 -40.364 1.00 0.00 H new ATOM 0 HG22 THR A 3 -57.924 -72.537 -38.954 1.00 0.00 H new ATOM 0 HG23 THR A 3 -57.468 -72.036 -40.600 1.00 0.00 H new ATOM 34 N THR A 4 -55.369 -73.480 -37.000 1.00 0.00 N ATOM 35 CA THR A 4 -55.025 -74.083 -35.717 1.00 0.00 C ATOM 36 C THR A 4 -56.170 -73.919 -34.723 1.00 0.00 C ATOM 37 O THR A 4 -56.702 -72.823 -34.550 1.00 0.00 O ATOM 38 CB THR A 4 -53.759 -73.431 -35.155 1.00 0.00 C ATOM 39 OG1 THR A 4 -53.472 -72.249 -35.888 1.00 0.00 O ATOM 40 CG2 THR A 4 -52.586 -74.405 -35.272 1.00 0.00 C ATOM 0 H THR A 4 -55.987 -72.671 -36.938 1.00 0.00 H new ATOM 0 HA THR A 4 -54.846 -75.147 -35.874 1.00 0.00 H new ATOM 0 HB THR A 4 -53.914 -73.179 -34.106 1.00 0.00 H new ATOM 0 HG1 THR A 4 -52.663 -71.829 -35.528 1.00 0.00 H new ATOM 0 HG21 THR A 4 -51.685 -73.940 -34.872 1.00 0.00 H new ATOM 0 HG22 THR A 4 -52.808 -75.311 -34.708 1.00 0.00 H new ATOM 0 HG23 THR A 4 -52.428 -74.660 -36.320 1.00 0.00 H new ATOM 48 N THR A 5 -56.544 -75.016 -34.072 1.00 0.00 N ATOM 49 CA THR A 5 -57.627 -74.981 -33.097 1.00 0.00 C ATOM 50 C THR A 5 -57.130 -74.432 -31.764 1.00 0.00 C ATOM 51 O THR A 5 -55.932 -74.224 -31.572 1.00 0.00 O ATOM 52 CB THR A 5 -58.193 -76.389 -32.893 1.00 0.00 C ATOM 53 OG1 THR A 5 -57.717 -76.914 -31.663 1.00 0.00 O ATOM 54 CG2 THR A 5 -57.745 -77.292 -34.044 1.00 0.00 C ATOM 0 H THR A 5 -56.117 -75.933 -34.201 1.00 0.00 H new ATOM 0 HA THR A 5 -58.411 -74.326 -33.477 1.00 0.00 H new ATOM 0 HB THR A 5 -59.282 -76.345 -32.872 1.00 0.00 H new ATOM 0 HG1 THR A 5 -58.079 -77.815 -31.530 1.00 0.00 H new ATOM 0 HG21 THR A 5 -58.148 -78.294 -33.898 1.00 0.00 H new ATOM 0 HG22 THR A 5 -58.111 -76.887 -34.988 1.00 0.00 H new ATOM 0 HG23 THR A 5 -56.656 -77.339 -34.067 1.00 0.00 H new ATOM 62 N PRO A 6 -58.030 -74.197 -30.848 1.00 0.00 N ATOM 63 CA PRO A 6 -57.694 -73.673 -29.497 1.00 0.00 C ATOM 64 C PRO A 6 -57.084 -74.747 -28.602 1.00 0.00 C ATOM 65 O PRO A 6 -57.723 -75.757 -28.303 1.00 0.00 O ATOM 66 CB PRO A 6 -59.037 -73.186 -28.928 1.00 0.00 C ATOM 67 CG PRO A 6 -60.078 -73.451 -29.977 1.00 0.00 C ATOM 68 CD PRO A 6 -59.469 -74.407 -31.000 1.00 0.00 C ATOM 0 HA PRO A 6 -56.946 -72.882 -29.549 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -59.278 -73.711 -28.004 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -58.992 -72.124 -28.688 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -60.971 -73.887 -29.529 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -60.384 -72.521 -30.456 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -59.747 -75.441 -30.798 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -59.803 -74.178 -32.012 1.00 0.00 H new ATOM 76 N LEU A 7 -55.845 -74.524 -28.178 1.00 0.00 N ATOM 77 CA LEU A 7 -55.158 -75.480 -27.316 1.00 0.00 C ATOM 78 C LEU A 7 -55.682 -75.386 -25.887 1.00 0.00 C ATOM 79 O LEU A 7 -56.419 -74.463 -25.546 1.00 0.00 O ATOM 80 CB LEU A 7 -53.652 -75.208 -27.329 1.00 0.00 C ATOM 81 CG LEU A 7 -53.087 -75.532 -28.714 1.00 0.00 C ATOM 82 CD1 LEU A 7 -51.934 -74.578 -29.030 1.00 0.00 C ATOM 83 CD2 LEU A 7 -52.572 -76.973 -28.728 1.00 0.00 C ATOM 0 H LEU A 7 -55.299 -73.696 -28.415 1.00 0.00 H new ATOM 0 HA LEU A 7 -55.348 -76.484 -27.695 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -53.458 -74.165 -27.080 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -53.156 -75.814 -26.571 1.00 0.00 H new ATOM 0 HG LEU A 7 -53.871 -75.417 -29.463 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -51.531 -74.808 -30.016 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -52.298 -73.551 -29.017 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -51.150 -74.694 -28.282 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -52.169 -77.206 -29.714 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -51.788 -77.086 -27.979 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -53.392 -77.655 -28.501 1.00 0.00 H new ATOM 95 N LYS A 8 -55.294 -76.349 -25.056 1.00 0.00 N ATOM 96 CA LYS A 8 -55.731 -76.365 -23.664 1.00 0.00 C ATOM 97 C LYS A 8 -54.844 -75.461 -22.815 1.00 0.00 C ATOM 98 O LYS A 8 -54.053 -75.949 -22.007 1.00 0.00 O ATOM 99 CB LYS A 8 -55.682 -77.792 -23.118 1.00 0.00 C ATOM 100 CG LYS A 8 -56.355 -78.743 -24.110 1.00 0.00 C ATOM 101 CD LYS A 8 -57.192 -79.770 -23.345 1.00 0.00 C ATOM 102 CE LYS A 8 -56.296 -80.538 -22.373 1.00 0.00 C ATOM 103 NZ LYS A 8 -56.751 -81.954 -22.288 1.00 0.00 N ATOM 0 H LYS A 8 -54.683 -77.122 -25.319 1.00 0.00 H new ATOM 0 HA LYS A 8 -56.755 -75.995 -23.619 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -54.648 -78.094 -22.953 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -56.186 -77.841 -22.153 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -56.988 -78.181 -24.797 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -55.601 -79.249 -24.713 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -57.992 -79.269 -22.800 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -57.666 -80.461 -24.043 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -55.260 -80.498 -22.708 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -56.330 -80.074 -21.387 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -56.141 -82.476 -21.627 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -57.734 -81.983 -21.949 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -56.696 -82.393 -23.229 1.00 0.00 H new HETATM 117 N NH2 A 9 -54.930 -74.165 -22.948 1.00 0.00 N TER 120 NH2 A 9 HETATM 121 O A2G A 10 -57.627 -75.462 -42.881 1.00 0.00 O HETATM 122 C1 A2G A 10 -57.139 -75.461 -41.558 1.00 0.00 C HETATM 123 C2 A2G A 10 -56.269 -76.705 -41.365 1.00 0.00 C HETATM 124 N2 A2G A 10 -55.776 -76.764 -39.994 1.00 0.00 N HETATM 125 C3 A2G A 10 -55.094 -76.662 -42.344 1.00 0.00 C HETATM 126 O3 A2G A 10 -54.406 -77.904 -42.311 1.00 0.00 O HETATM 127 C4 A2G A 10 -55.614 -76.408 -43.762 1.00 0.00 C HETATM 128 O4 A2G A 10 -56.318 -77.553 -44.219 1.00 0.00 O HETATM 129 C5 A2G A 10 -56.554 -75.199 -43.758 1.00 0.00 C HETATM 130 C6 A2G A 10 -57.114 -74.979 -45.164 1.00 0.00 C HETATM 131 O6 A2G A 10 -56.224 -75.535 -46.121 1.00 0.00 O HETATM 132 C7 A2G A 10 -56.029 -77.812 -39.217 1.00 0.00 C HETATM 133 O7 A2G A 10 -56.683 -78.784 -39.594 1.00 0.00 O HETATM 134 C8 A2G A 10 -55.428 -77.772 -37.816 1.00 0.00 C HETATM 0 HO4 A2G A 10 -57.232 -77.537 -43.866 1.00 0.00 H new HETATM 0 HO3 A2G A 10 -54.819 -78.524 -42.948 1.00 0.00 H new HETATM 0 HN2 A2G A 10 -55.227 -75.987 -39.625 1.00 0.00 H new HETATM 0 H8B A2G A 10 -54.342 -77.706 -37.888 1.00 0.00 H new HETATM 0 H8A A2G A 10 -55.810 -76.902 -37.281 1.00 0.00 H new HETATM 0 H8 A2G A 10 -55.702 -78.679 -37.277 1.00 0.00 H new HETATM 0 H6 A2G A 10 -57.247 -73.913 -45.351 1.00 0.00 H new HETATM 0 H5 A2G A 10 -56.007 -74.312 -43.438 1.00 0.00 H new HETATM 0 H4 A2G A 10 -54.772 -76.208 -44.425 1.00 0.00 H new HETATM 0 H3 A2G A 10 -54.415 -75.859 -42.058 1.00 0.00 H new HETATM 0 H2 A2G A 10 -56.867 -77.596 -41.559 1.00 0.00 H new HETATM 0 H15 A2G A 10 -56.584 -75.396 -47.022 1.00 0.00 H new HETATM 0 H14 A2G A 10 -58.096 -75.443 -45.252 1.00 0.00 H new