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 -62:sc= 0.607 USER MOD Single : A 5 THR OG1 : rot 151:sc= -0.88! USER MOD Single : A 8 LYS NZ :NH3+ 152:sc= -0.647 (180deg=-1.48) USER MOD Single : A 10 A2G O3 : rot 91:sc= 0.0845 USER MOD Single : A 10 A2G O4 : rot 92:sc= 0.118 USER MOD Single : A 10 A2G O6 : rot 180:sc= -0.0958 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -51.879 -74.285 -41.538 1.00 0.00 C HETATM 2 O ACE A 1 -51.749 -74.643 -40.367 1.00 0.00 O HETATM 3 CH3 ACE A 1 -52.257 -75.285 -42.626 1.00 0.00 C HETATM 0 H1 ACE A 1 -53.196 -74.981 -43.089 1.00 0.00 H new HETATM 0 H2 ACE A 1 -51.472 -75.314 -43.382 1.00 0.00 H new HETATM 0 H3 ACE A 1 -52.373 -76.275 -42.186 1.00 0.00 H new ATOM 7 N PRO A 2 -51.701 -73.046 -41.909 1.00 0.00 N ATOM 8 CA PRO A 2 -51.331 -71.961 -40.960 1.00 0.00 C ATOM 9 C PRO A 2 -52.517 -71.521 -40.105 1.00 0.00 C ATOM 10 O PRO A 2 -52.593 -70.368 -39.679 1.00 0.00 O ATOM 11 CB PRO A 2 -50.850 -70.811 -41.860 1.00 0.00 C ATOM 12 CG PRO A 2 -50.963 -71.288 -43.278 1.00 0.00 C ATOM 13 CD PRO A 2 -51.834 -72.543 -43.274 1.00 0.00 C ATOM 0 HA PRO A 2 -50.570 -72.289 -40.252 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -51.457 -69.919 -41.704 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -49.820 -70.542 -41.624 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -51.406 -70.516 -43.908 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -49.977 -71.507 -43.688 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -52.871 -72.313 -43.518 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -51.489 -73.273 -44.006 1.00 0.00 H new ATOM 21 N THR A 3 -53.438 -72.446 -39.858 1.00 0.00 N ATOM 22 CA THR A 3 -54.615 -72.142 -39.053 1.00 0.00 C ATOM 23 C THR A 3 -54.393 -72.554 -37.601 1.00 0.00 C ATOM 24 O THR A 3 -54.020 -73.691 -37.319 1.00 0.00 O ATOM 25 CB THR A 3 -55.835 -72.878 -39.613 1.00 0.00 C ATOM 26 OG1 THR A 3 -55.559 -74.260 -39.630 1.00 0.00 O ATOM 27 CG2 THR A 3 -56.111 -72.411 -41.043 1.00 0.00 C ATOM 0 H THR A 3 -53.393 -73.406 -40.201 1.00 0.00 H new ATOM 0 HA THR A 3 -54.790 -71.067 -39.091 1.00 0.00 H new ATOM 0 HB THR A 3 -56.705 -72.670 -38.990 1.00 0.00 H new ATOM 0 HG21 THR A 3 -56.980 -72.938 -41.437 1.00 0.00 H new ATOM 0 HG22 THR A 3 -56.306 -71.339 -41.044 1.00 0.00 H new ATOM 0 HG23 THR A 3 -55.244 -72.623 -41.669 1.00 0.00 H new ATOM 34 N THR A 4 -54.623 -71.618 -36.685 1.00 0.00 N ATOM 35 CA THR A 4 -54.445 -71.896 -35.264 1.00 0.00 C ATOM 36 C THR A 4 -55.752 -72.379 -34.644 1.00 0.00 C ATOM 37 O THR A 4 -56.468 -71.609 -34.003 1.00 0.00 O ATOM 38 CB THR A 4 -53.971 -70.633 -34.541 1.00 0.00 C ATOM 39 OG1 THR A 4 -54.165 -70.789 -33.143 1.00 0.00 O ATOM 40 CG2 THR A 4 -54.769 -69.427 -35.038 1.00 0.00 C ATOM 0 H THR A 4 -54.930 -70.669 -36.898 1.00 0.00 H new ATOM 0 HA THR A 4 -53.695 -72.680 -35.157 1.00 0.00 H new ATOM 0 HB THR A 4 -52.912 -70.473 -34.746 1.00 0.00 H new ATOM 0 HG1 THR A 4 -55.120 -70.904 -32.956 1.00 0.00 H new ATOM 0 HG21 THR A 4 -54.430 -68.529 -34.522 1.00 0.00 H new ATOM 0 HG22 THR A 4 -54.618 -69.308 -36.111 1.00 0.00 H new ATOM 0 HG23 THR A 4 -55.829 -69.583 -34.836 1.00 0.00 H new ATOM 48 N THR A 5 -56.057 -73.657 -34.840 1.00 0.00 N ATOM 49 CA THR A 5 -57.282 -74.233 -34.294 1.00 0.00 C ATOM 50 C THR A 5 -57.106 -74.562 -32.815 1.00 0.00 C ATOM 51 O THR A 5 -55.990 -74.780 -32.344 1.00 0.00 O ATOM 52 CB THR A 5 -57.649 -75.504 -35.062 1.00 0.00 C ATOM 53 OG1 THR A 5 -56.468 -76.100 -35.581 1.00 0.00 O ATOM 54 CG2 THR A 5 -58.593 -75.153 -36.213 1.00 0.00 C ATOM 0 H THR A 5 -55.479 -74.310 -35.368 1.00 0.00 H new ATOM 0 HA THR A 5 -58.084 -73.502 -34.399 1.00 0.00 H new ATOM 0 HB THR A 5 -58.145 -76.204 -34.389 1.00 0.00 H new ATOM 0 HG1 THR A 5 -56.595 -77.069 -35.653 1.00 0.00 H new ATOM 0 HG21 THR A 5 -58.854 -76.060 -36.759 1.00 0.00 H new ATOM 0 HG22 THR A 5 -59.499 -74.697 -35.814 1.00 0.00 H new ATOM 0 HG23 THR A 5 -58.100 -74.452 -36.887 1.00 0.00 H new ATOM 62 N PRO A 6 -58.187 -74.603 -32.085 1.00 0.00 N ATOM 63 CA PRO A 6 -58.171 -74.905 -30.629 1.00 0.00 C ATOM 64 C PRO A 6 -57.262 -76.087 -30.301 1.00 0.00 C ATOM 65 O PRO A 6 -57.562 -77.229 -30.647 1.00 0.00 O ATOM 66 CB PRO A 6 -59.634 -75.233 -30.289 1.00 0.00 C ATOM 67 CG PRO A 6 -60.419 -75.107 -31.562 1.00 0.00 C ATOM 68 CD PRO A 6 -59.545 -74.362 -32.569 1.00 0.00 C ATOM 0 HA PRO A 6 -57.780 -74.069 -30.050 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -59.719 -76.241 -29.882 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -60.016 -74.550 -29.531 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -60.690 -76.091 -31.944 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -61.349 -74.566 -31.387 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -59.684 -74.743 -33.581 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -59.779 -73.298 -32.594 1.00 0.00 H new ATOM 76 N LEU A 7 -56.149 -75.803 -29.631 1.00 0.00 N ATOM 77 CA LEU A 7 -55.204 -76.850 -29.262 1.00 0.00 C ATOM 78 C LEU A 7 -55.730 -77.655 -28.078 1.00 0.00 C ATOM 79 O LEU A 7 -55.586 -78.876 -28.032 1.00 0.00 O ATOM 80 CB LEU A 7 -53.853 -76.230 -28.900 1.00 0.00 C ATOM 81 CG LEU A 7 -52.726 -77.155 -29.360 1.00 0.00 C ATOM 82 CD1 LEU A 7 -51.376 -76.553 -28.966 1.00 0.00 C ATOM 83 CD2 LEU A 7 -52.886 -78.523 -28.693 1.00 0.00 C ATOM 0 H LEU A 7 -55.881 -74.864 -29.335 1.00 0.00 H new ATOM 0 HA LEU A 7 -55.081 -77.518 -30.114 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -53.751 -75.253 -29.373 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -53.791 -76.071 -27.823 1.00 0.00 H new ATOM 0 HG LEU A 7 -52.770 -77.269 -30.443 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -50.573 -77.213 -29.294 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -51.260 -75.578 -29.439 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -51.331 -76.438 -27.883 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -52.083 -79.183 -29.020 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -52.842 -78.407 -27.610 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -53.847 -78.954 -28.973 1.00 0.00 H new ATOM 95 N LYS A 8 -56.341 -76.962 -27.123 1.00 0.00 N ATOM 96 CA LYS A 8 -56.885 -77.623 -25.942 1.00 0.00 C ATOM 97 C LYS A 8 -57.987 -76.775 -25.314 1.00 0.00 C ATOM 98 O LYS A 8 -57.984 -75.552 -25.449 1.00 0.00 O ATOM 99 CB LYS A 8 -55.775 -77.859 -24.917 1.00 0.00 C ATOM 100 CG LYS A 8 -54.983 -76.566 -24.713 1.00 0.00 C ATOM 101 CD LYS A 8 -54.254 -76.620 -23.369 1.00 0.00 C ATOM 102 CE LYS A 8 -53.367 -77.866 -23.319 1.00 0.00 C ATOM 103 NZ LYS A 8 -52.625 -77.999 -24.605 1.00 0.00 N ATOM 0 H LYS A 8 -56.471 -75.951 -27.142 1.00 0.00 H new ATOM 0 HA LYS A 8 -57.307 -78.581 -26.247 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -56.204 -78.188 -23.970 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -55.112 -78.653 -25.260 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -54.265 -76.435 -25.523 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -55.654 -75.708 -24.740 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -53.648 -75.724 -23.236 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -54.976 -76.641 -22.552 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -52.666 -77.793 -22.488 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -53.976 -78.753 -23.145 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -51.728 -78.498 -24.438 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -53.200 -78.538 -25.284 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -52.428 -77.054 -24.992 1.00 0.00 H new HETATM 117 N NH2 A 9 -58.934 -77.356 -24.631 1.00 0.00 N TER 120 NH2 A 9 HETATM 121 O A2G A 10 -57.723 -74.849 -38.982 1.00 0.00 O HETATM 122 C1 A2G A 10 -56.354 -74.888 -38.649 1.00 0.00 C HETATM 123 C2 A2G A 10 -55.927 -76.354 -38.552 1.00 0.00 C HETATM 124 N2 A2G A 10 -54.526 -76.444 -38.157 1.00 0.00 N HETATM 125 C3 A2G A 10 -56.135 -77.027 -39.911 1.00 0.00 C HETATM 126 O3 A2G A 10 -55.919 -78.425 -39.784 1.00 0.00 O HETATM 127 C4 A2G A 10 -57.564 -76.774 -40.391 1.00 0.00 C HETATM 128 O4 A2G A 10 -58.475 -77.483 -39.563 1.00 0.00 O HETATM 129 C5 A2G A 10 -57.870 -75.276 -40.319 1.00 0.00 C HETATM 130 C6 A2G A 10 -59.312 -75.020 -40.761 1.00 0.00 C HETATM 131 O6 A2G A 10 -59.695 -76.000 -41.713 1.00 0.00 O HETATM 132 C7 A2G A 10 -54.158 -77.138 -37.085 1.00 0.00 C HETATM 133 O7 A2G A 10 -54.958 -77.740 -36.369 1.00 0.00 O HETATM 134 C8 A2G A 10 -52.671 -77.114 -36.746 1.00 0.00 C HETATM 0 HO4 A2G A 10 -58.767 -76.905 -38.827 1.00 0.00 H new HETATM 0 HO3 A2G A 10 -56.767 -78.870 -39.576 1.00 0.00 H new HETATM 0 HN2 A2G A 10 -53.817 -75.966 -38.713 1.00 0.00 H new HETATM 0 H8B A2G A 10 -52.101 -77.524 -37.580 1.00 0.00 H new HETATM 0 H8A A2G A 10 -52.356 -76.087 -36.562 1.00 0.00 H new HETATM 0 H8 A2G A 10 -52.491 -77.714 -35.854 1.00 0.00 H new HETATM 0 H6 A2G A 10 -59.400 -74.023 -41.193 1.00 0.00 H new HETATM 0 H5 A2G A 10 -57.188 -74.732 -40.972 1.00 0.00 H new HETATM 0 H4 A2G A 10 -57.666 -77.117 -41.421 1.00 0.00 H new HETATM 0 H3 A2G A 10 -55.431 -76.614 -40.633 1.00 0.00 H new HETATM 0 H2 A2G A 10 -56.531 -76.860 -37.799 1.00 0.00 H new HETATM 0 H15 A2G A 10 -60.619 -75.838 -41.996 1.00 0.00 H new HETATM 0 H14 A2G A 10 -59.979 -75.054 -39.900 1.00 0.00 H new