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 150:sc= -0.137 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 A2G O3 : rot 94:sc= 0.0756 USER MOD Single : A 10 A2G O4 : rot 85:sc= 0.122 USER MOD Single : A 10 A2G O6 : rot 180:sc= -0.0573 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -53.293 -71.585 -43.713 1.00 0.00 C HETATM 2 O ACE A 1 -54.232 -72.043 -43.063 1.00 0.00 O HETATM 3 CH3 ACE A 1 -53.501 -71.066 -45.132 1.00 0.00 C HETATM 0 H1 ACE A 1 -53.224 -70.013 -45.178 1.00 0.00 H new HETATM 0 H2 ACE A 1 -52.879 -71.635 -45.823 1.00 0.00 H new HETATM 0 H3 ACE A 1 -54.549 -71.178 -45.411 1.00 0.00 H new ATOM 7 N PRO A 2 -52.082 -71.517 -43.230 1.00 0.00 N ATOM 8 CA PRO A 2 -51.728 -71.985 -41.863 1.00 0.00 C ATOM 9 C PRO A 2 -52.745 -71.526 -40.821 1.00 0.00 C ATOM 10 O PRO A 2 -52.797 -70.349 -40.466 1.00 0.00 O ATOM 11 CB PRO A 2 -50.349 -71.364 -41.589 1.00 0.00 C ATOM 12 CG PRO A 2 -49.978 -70.567 -42.806 1.00 0.00 C ATOM 13 CD PRO A 2 -50.917 -70.987 -43.935 1.00 0.00 C ATOM 0 HA PRO A 2 -51.721 -73.073 -41.801 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -50.382 -70.726 -40.705 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -49.608 -72.140 -41.395 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -50.071 -69.499 -42.608 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -48.940 -70.751 -43.083 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -51.183 -70.143 -44.571 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -50.460 -71.739 -44.578 1.00 0.00 H new ATOM 21 N THR A 3 -53.550 -72.465 -40.334 1.00 0.00 N ATOM 22 CA THR A 3 -54.562 -72.146 -39.333 1.00 0.00 C ATOM 23 C THR A 3 -54.039 -72.439 -37.930 1.00 0.00 C ATOM 24 O THR A 3 -52.908 -72.895 -37.762 1.00 0.00 O ATOM 25 CB THR A 3 -55.828 -72.966 -39.589 1.00 0.00 C ATOM 26 OG1 THR A 3 -55.488 -74.336 -39.576 1.00 0.00 O ATOM 27 CG2 THR A 3 -56.406 -72.614 -40.961 1.00 0.00 C ATOM 0 H THR A 3 -53.522 -73.446 -40.613 1.00 0.00 H new ATOM 0 HA THR A 3 -54.796 -71.084 -39.407 1.00 0.00 H new ATOM 0 HB THR A 3 -56.567 -72.747 -38.818 1.00 0.00 H new ATOM 0 HG21 THR A 3 -57.307 -73.201 -41.138 1.00 0.00 H new ATOM 0 HG22 THR A 3 -56.653 -71.553 -40.990 1.00 0.00 H new ATOM 0 HG23 THR A 3 -55.670 -72.837 -41.734 1.00 0.00 H new ATOM 34 N THR A 4 -54.870 -72.175 -36.927 1.00 0.00 N ATOM 35 CA THR A 4 -54.480 -72.415 -35.542 1.00 0.00 C ATOM 36 C THR A 4 -55.696 -72.787 -34.700 1.00 0.00 C ATOM 37 O THR A 4 -56.545 -71.943 -34.411 1.00 0.00 O ATOM 38 CB THR A 4 -53.819 -71.162 -34.961 1.00 0.00 C ATOM 39 OG1 THR A 4 -54.275 -70.017 -35.669 1.00 0.00 O ATOM 40 CG2 THR A 4 -52.300 -71.275 -35.095 1.00 0.00 C ATOM 0 H THR A 4 -55.810 -71.798 -37.045 1.00 0.00 H new ATOM 0 HA THR A 4 -53.771 -73.243 -35.522 1.00 0.00 H new ATOM 0 HB THR A 4 -54.082 -71.067 -33.907 1.00 0.00 H new ATOM 0 HG1 THR A 4 -53.854 -69.214 -35.297 1.00 0.00 H new ATOM 0 HG21 THR A 4 -51.831 -70.382 -34.681 1.00 0.00 H new ATOM 0 HG22 THR A 4 -51.951 -72.153 -34.552 1.00 0.00 H new ATOM 0 HG23 THR A 4 -52.034 -71.370 -36.148 1.00 0.00 H new ATOM 48 N THR A 5 -55.773 -74.055 -34.311 1.00 0.00 N ATOM 49 CA THR A 5 -56.891 -74.529 -33.503 1.00 0.00 C ATOM 50 C THR A 5 -56.523 -75.825 -32.787 1.00 0.00 C ATOM 51 O THR A 5 -56.950 -76.910 -33.183 1.00 0.00 O ATOM 52 CB THR A 5 -58.115 -74.763 -34.390 1.00 0.00 C ATOM 53 OG1 THR A 5 -57.724 -74.718 -35.755 1.00 0.00 O ATOM 54 CG2 THR A 5 -59.159 -73.678 -34.120 1.00 0.00 C ATOM 0 H THR A 5 -55.081 -74.768 -34.540 1.00 0.00 H new ATOM 0 HA THR A 5 -57.124 -73.769 -32.757 1.00 0.00 H new ATOM 0 HB THR A 5 -58.544 -75.740 -34.167 1.00 0.00 H new ATOM 0 HG1 THR A 5 -58.310 -75.300 -36.282 1.00 0.00 H new ATOM 0 HG21 THR A 5 -60.030 -73.846 -34.753 1.00 0.00 H new ATOM 0 HG22 THR A 5 -59.459 -73.714 -33.073 1.00 0.00 H new ATOM 0 HG23 THR A 5 -58.733 -72.700 -34.342 1.00 0.00 H new ATOM 62 N PRO A 6 -55.742 -75.726 -31.746 1.00 0.00 N ATOM 63 CA PRO A 6 -55.303 -76.901 -30.947 1.00 0.00 C ATOM 64 C PRO A 6 -56.416 -77.426 -30.044 1.00 0.00 C ATOM 65 O PRO A 6 -57.513 -76.871 -30.008 1.00 0.00 O ATOM 66 CB PRO A 6 -54.123 -76.379 -30.111 1.00 0.00 C ATOM 67 CG PRO A 6 -53.938 -74.934 -30.471 1.00 0.00 C ATOM 68 CD PRO A 6 -55.192 -74.481 -31.216 1.00 0.00 C ATOM 0 HA PRO A 6 -55.029 -77.740 -31.586 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -54.326 -76.488 -29.046 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -53.218 -76.948 -30.323 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -53.786 -74.332 -29.575 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -53.054 -74.805 -31.095 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -55.896 -73.982 -30.550 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -54.953 -73.776 -32.013 1.00 0.00 H new ATOM 76 N LEU A 7 -56.123 -78.501 -29.317 1.00 0.00 N ATOM 77 CA LEU A 7 -57.107 -79.092 -28.416 1.00 0.00 C ATOM 78 C LEU A 7 -57.248 -78.252 -27.151 1.00 0.00 C ATOM 79 O LEU A 7 -58.193 -78.427 -26.382 1.00 0.00 O ATOM 80 CB LEU A 7 -56.684 -80.514 -28.043 1.00 0.00 C ATOM 81 CG LEU A 7 -56.166 -81.236 -29.288 1.00 0.00 C ATOM 82 CD1 LEU A 7 -55.984 -82.723 -28.978 1.00 0.00 C ATOM 83 CD2 LEU A 7 -57.176 -81.075 -30.428 1.00 0.00 C ATOM 0 H LEU A 7 -55.221 -78.977 -29.334 1.00 0.00 H new ATOM 0 HA LEU A 7 -58.069 -79.121 -28.927 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -55.909 -80.485 -27.278 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -57.529 -81.057 -27.620 1.00 0.00 H new ATOM 0 HG LEU A 7 -55.209 -80.806 -29.584 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -55.615 -83.237 -29.865 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -55.266 -82.840 -28.166 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -56.941 -83.153 -28.681 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -56.808 -81.589 -31.316 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -58.132 -81.505 -30.130 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -57.308 -80.016 -30.651 1.00 0.00 H new ATOM 95 N LYS A 8 -56.303 -77.342 -26.942 1.00 0.00 N ATOM 96 CA LYS A 8 -56.333 -76.480 -25.766 1.00 0.00 C ATOM 97 C LYS A 8 -57.246 -75.281 -26.002 1.00 0.00 C ATOM 98 O LYS A 8 -58.310 -75.180 -25.392 1.00 0.00 O ATOM 99 CB LYS A 8 -54.920 -75.991 -25.441 1.00 0.00 C ATOM 100 CG LYS A 8 -54.794 -75.762 -23.934 1.00 0.00 C ATOM 101 CD LYS A 8 -55.845 -74.747 -23.482 1.00 0.00 C ATOM 102 CE LYS A 8 -55.461 -74.188 -22.110 1.00 0.00 C ATOM 103 NZ LYS A 8 -56.463 -73.170 -21.690 1.00 0.00 N ATOM 0 H LYS A 8 -55.512 -77.183 -27.566 1.00 0.00 H new ATOM 0 HA LYS A 8 -56.720 -77.057 -24.926 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -54.185 -76.725 -25.771 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -54.711 -75.066 -25.979 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -54.928 -76.703 -23.400 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -53.795 -75.399 -23.693 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -55.919 -73.937 -24.208 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -56.825 -75.221 -23.432 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -55.416 -74.993 -21.377 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -54.468 -73.740 -22.153 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -56.202 -72.790 -20.758 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -56.485 -72.397 -22.385 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -57.403 -73.611 -21.633 1.00 0.00 H new HETATM 117 N NH2 A 9 -56.891 -74.362 -26.859 1.00 0.00 N TER 120 NH2 A 9 HETATM 121 O A2G A 10 -57.424 -74.945 -38.424 1.00 0.00 O HETATM 122 C1 A2G A 10 -56.014 -74.916 -38.405 1.00 0.00 C HETATM 123 C2 A2G A 10 -55.509 -76.358 -38.316 1.00 0.00 C HETATM 124 N2 A2G A 10 -54.052 -76.375 -38.242 1.00 0.00 N HETATM 125 C3 A2G A 10 -55.981 -77.131 -39.548 1.00 0.00 C HETATM 126 O3 A2G A 10 -55.677 -78.509 -39.388 1.00 0.00 O HETATM 127 C4 A2G A 10 -57.493 -76.960 -39.709 1.00 0.00 C HETATM 128 O4 A2G A 10 -58.162 -77.636 -38.655 1.00 0.00 O HETATM 129 C5 A2G A 10 -57.844 -75.471 -39.663 1.00 0.00 C HETATM 130 C6 A2G A 10 -59.359 -75.294 -39.784 1.00 0.00 C HETATM 131 O6 A2G A 10 -59.838 -76.051 -40.885 1.00 0.00 O HETATM 132 C7 A2G A 10 -53.422 -76.990 -37.246 1.00 0.00 C HETATM 133 O7 A2G A 10 -54.014 -77.575 -36.340 1.00 0.00 O HETATM 134 C8 A2G A 10 -51.899 -77.001 -37.319 1.00 0.00 C HETATM 0 HO4 A2G A 10 -58.210 -77.051 -37.870 1.00 0.00 H new HETATM 0 HO3 A2G A 10 -56.454 -78.974 -39.012 1.00 0.00 H new HETATM 0 HN2 A2G A 10 -53.508 -75.907 -38.967 1.00 0.00 H new HETATM 0 H8B A2G A 10 -51.582 -77.505 -38.232 1.00 0.00 H new HETATM 0 H8A A2G A 10 -51.528 -75.976 -37.323 1.00 0.00 H new HETATM 0 H8 A2G A 10 -51.497 -77.530 -36.455 1.00 0.00 H new HETATM 0 H6 A2G A 10 -59.603 -74.240 -39.920 1.00 0.00 H new HETATM 0 H5 A2G A 10 -57.349 -74.954 -40.485 1.00 0.00 H new HETATM 0 H4 A2G A 10 -57.806 -77.379 -40.665 1.00 0.00 H new HETATM 0 H3 A2G A 10 -55.474 -76.747 -40.433 1.00 0.00 H new HETATM 0 H2 A2G A 10 -55.907 -76.828 -37.417 1.00 0.00 H new HETATM 0 H15 A2G A 10 -60.809 -75.939 -40.961 1.00 0.00 H new HETATM 0 H14 A2G A 10 -59.848 -75.619 -38.866 1.00 0.00 H new