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= -0.0799 USER MOD Single : A 5 THR OG1 : rot 180:sc= -0.423 USER MOD Single : A 8 LYS NZ :NH3+ 151:sc= -0.0898 (180deg=-0.567) USER MOD Single : A 10 A2G O3 : rot 99:sc= 0.0729 USER MOD Single : A 10 A2G O4 : rot 92:sc= 0.0824 USER MOD Single : A 10 A2G O6 : rot 180:sc= -0.075 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -52.197 -72.028 -42.080 1.00 0.00 C HETATM 2 O ACE A 1 -52.969 -72.915 -42.445 1.00 0.00 O HETATM 3 CH3 ACE A 1 -51.398 -71.218 -43.095 1.00 0.00 C HETATM 0 H1 ACE A 1 -51.654 -70.163 -43.001 1.00 0.00 H new HETATM 0 H2 ACE A 1 -50.332 -71.351 -42.909 1.00 0.00 H new HETATM 0 H3 ACE A 1 -51.636 -71.561 -44.102 1.00 0.00 H new ATOM 7 N PRO A 2 -52.024 -71.736 -40.820 1.00 0.00 N ATOM 8 CA PRO A 2 -52.734 -72.440 -39.719 1.00 0.00 C ATOM 9 C PRO A 2 -54.218 -72.628 -40.024 1.00 0.00 C ATOM 10 O PRO A 2 -54.782 -71.929 -40.866 1.00 0.00 O ATOM 11 CB PRO A 2 -52.540 -71.532 -38.494 1.00 0.00 C ATOM 12 CG PRO A 2 -51.733 -70.350 -38.947 1.00 0.00 C ATOM 13 CD PRO A 2 -51.131 -70.699 -40.307 1.00 0.00 C ATOM 0 HA PRO A 2 -52.340 -73.445 -39.566 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -53.503 -71.212 -38.095 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -52.026 -72.067 -37.695 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -52.362 -69.463 -39.022 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -50.947 -70.124 -38.227 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -51.102 -69.832 -40.967 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -50.108 -71.062 -40.212 1.00 0.00 H new ATOM 21 N THR A 3 -54.844 -73.576 -39.333 1.00 0.00 N ATOM 22 CA THR A 3 -56.261 -73.846 -39.538 1.00 0.00 C ATOM 23 C THR A 3 -57.104 -73.102 -38.507 1.00 0.00 C ATOM 24 O THR A 3 -58.124 -72.499 -38.843 1.00 0.00 O ATOM 25 CB THR A 3 -56.528 -75.350 -39.429 1.00 0.00 C ATOM 26 OG1 THR A 3 -55.389 -75.968 -38.871 1.00 0.00 O ATOM 27 CG2 THR A 3 -56.778 -75.935 -40.819 1.00 0.00 C ATOM 0 H THR A 3 -54.396 -74.165 -38.632 1.00 0.00 H new ATOM 0 HA THR A 3 -56.537 -73.499 -40.534 1.00 0.00 H new ATOM 0 HB THR A 3 -57.403 -75.523 -38.803 1.00 0.00 H new ATOM 0 HG21 THR A 3 -56.967 -77.005 -40.735 1.00 0.00 H new ATOM 0 HG22 THR A 3 -57.643 -75.448 -41.269 1.00 0.00 H new ATOM 0 HG23 THR A 3 -55.902 -75.770 -41.446 1.00 0.00 H new ATOM 34 N THR A 4 -56.670 -73.148 -37.252 1.00 0.00 N ATOM 35 CA THR A 4 -57.393 -72.474 -36.179 1.00 0.00 C ATOM 36 C THR A 4 -56.428 -72.002 -35.096 1.00 0.00 C ATOM 37 O THR A 4 -55.215 -72.180 -35.212 1.00 0.00 O ATOM 38 CB THR A 4 -58.425 -73.424 -35.568 1.00 0.00 C ATOM 39 OG1 THR A 4 -58.559 -74.571 -36.394 1.00 0.00 O ATOM 40 CG2 THR A 4 -59.775 -72.711 -35.458 1.00 0.00 C ATOM 0 H THR A 4 -55.828 -73.641 -36.954 1.00 0.00 H new ATOM 0 HA THR A 4 -57.902 -71.606 -36.598 1.00 0.00 H new ATOM 0 HB THR A 4 -58.095 -73.729 -34.575 1.00 0.00 H new ATOM 0 HG1 THR A 4 -59.219 -75.181 -36.003 1.00 0.00 H new ATOM 0 HG21 THR A 4 -60.510 -73.388 -35.023 1.00 0.00 H new ATOM 0 HG22 THR A 4 -59.671 -71.831 -34.823 1.00 0.00 H new ATOM 0 HG23 THR A 4 -60.107 -72.405 -36.450 1.00 0.00 H new ATOM 48 N THR A 5 -56.974 -71.400 -34.045 1.00 0.00 N ATOM 49 CA THR A 5 -56.151 -70.907 -32.947 1.00 0.00 C ATOM 50 C THR A 5 -55.761 -72.050 -32.014 1.00 0.00 C ATOM 51 O THR A 5 -56.405 -73.099 -31.997 1.00 0.00 O ATOM 52 CB THR A 5 -56.916 -69.841 -32.159 1.00 0.00 C ATOM 53 OG1 THR A 5 -56.797 -70.107 -30.768 1.00 0.00 O ATOM 54 CG2 THR A 5 -58.391 -69.867 -32.562 1.00 0.00 C ATOM 0 H THR A 5 -57.975 -71.242 -33.930 1.00 0.00 H new ATOM 0 HA THR A 5 -55.245 -70.469 -33.365 1.00 0.00 H new ATOM 0 HB THR A 5 -56.500 -68.858 -32.378 1.00 0.00 H new ATOM 0 HG1 THR A 5 -57.285 -69.425 -30.262 1.00 0.00 H new ATOM 0 HG21 THR A 5 -58.935 -69.108 -32.000 1.00 0.00 H new ATOM 0 HG22 THR A 5 -58.480 -69.663 -33.629 1.00 0.00 H new ATOM 0 HG23 THR A 5 -58.810 -70.849 -32.344 1.00 0.00 H new ATOM 62 N PRO A 6 -54.723 -71.859 -31.247 1.00 0.00 N ATOM 63 CA PRO A 6 -54.223 -72.884 -30.291 1.00 0.00 C ATOM 64 C PRO A 6 -55.358 -73.532 -29.503 1.00 0.00 C ATOM 65 O PRO A 6 -55.972 -72.898 -28.645 1.00 0.00 O ATOM 66 CB PRO A 6 -53.282 -72.110 -29.354 1.00 0.00 C ATOM 67 CG PRO A 6 -53.288 -70.680 -29.812 1.00 0.00 C ATOM 68 CD PRO A 6 -53.911 -70.645 -31.205 1.00 0.00 C ATOM 0 HA PRO A 6 -53.724 -73.704 -30.807 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -53.619 -72.186 -28.320 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -52.274 -72.523 -29.392 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -53.859 -70.059 -29.121 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -52.274 -70.281 -29.836 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -54.518 -69.751 -31.351 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -53.150 -70.644 -31.985 1.00 0.00 H new ATOM 76 N LEU A 7 -55.631 -74.799 -29.800 1.00 0.00 N ATOM 77 CA LEU A 7 -56.693 -75.524 -29.113 1.00 0.00 C ATOM 78 C LEU A 7 -56.549 -77.025 -29.335 1.00 0.00 C ATOM 79 O LEU A 7 -56.387 -77.483 -30.466 1.00 0.00 O ATOM 80 CB LEU A 7 -58.058 -75.059 -29.626 1.00 0.00 C ATOM 81 CG LEU A 7 -59.059 -75.040 -28.470 1.00 0.00 C ATOM 82 CD1 LEU A 7 -60.431 -74.606 -28.988 1.00 0.00 C ATOM 83 CD2 LEU A 7 -59.165 -76.443 -27.866 1.00 0.00 C ATOM 0 H LEU A 7 -55.135 -75.341 -30.507 1.00 0.00 H new ATOM 0 HA LEU A 7 -56.616 -75.318 -28.045 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -57.974 -74.065 -30.064 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -58.409 -75.726 -30.414 1.00 0.00 H new ATOM 0 HG LEU A 7 -58.720 -74.338 -27.708 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -61.144 -74.593 -28.163 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -60.358 -73.608 -29.420 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -60.771 -75.307 -29.750 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -59.878 -76.431 -27.042 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -59.504 -77.143 -28.629 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -58.188 -76.755 -27.496 1.00 0.00 H new ATOM 95 N LYS A 8 -56.607 -77.788 -28.248 1.00 0.00 N ATOM 96 CA LYS A 8 -56.482 -79.238 -28.337 1.00 0.00 C ATOM 97 C LYS A 8 -57.133 -79.906 -27.129 1.00 0.00 C ATOM 98 O LYS A 8 -57.654 -79.224 -26.247 1.00 0.00 O ATOM 99 CB LYS A 8 -55.005 -79.630 -28.405 1.00 0.00 C ATOM 100 CG LYS A 8 -54.720 -80.313 -29.744 1.00 0.00 C ATOM 101 CD LYS A 8 -53.254 -80.749 -29.793 1.00 0.00 C ATOM 102 CE LYS A 8 -52.720 -80.588 -31.218 1.00 0.00 C ATOM 103 NZ LYS A 8 -52.632 -79.138 -31.553 1.00 0.00 N ATOM 0 H LYS A 8 -56.739 -77.430 -27.302 1.00 0.00 H new ATOM 0 HA LYS A 8 -56.989 -79.574 -29.241 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -54.378 -78.746 -28.295 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -54.757 -80.301 -27.582 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -55.372 -81.178 -29.869 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -54.935 -79.630 -30.566 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -52.662 -80.149 -29.102 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -53.162 -81.787 -29.474 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -51.738 -81.053 -31.305 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -53.377 -81.096 -31.924 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -51.868 -78.987 -32.242 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -53.534 -78.821 -31.962 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -52.433 -78.594 -30.690 1.00 0.00 H new HETATM 117 N NH2 A 9 -57.132 -81.208 -27.037 1.00 0.00 N TER 120 NH2 A 9 HETATM 121 O A2G A 10 -56.036 -78.209 -38.987 1.00 0.00 O HETATM 122 C1 A2G A 10 -55.807 -77.102 -38.144 1.00 0.00 C HETATM 123 C2 A2G A 10 -54.698 -77.473 -37.158 1.00 0.00 C HETATM 124 N2 A2G A 10 -54.462 -76.375 -36.229 1.00 0.00 N HETATM 125 C3 A2G A 10 -53.419 -77.788 -37.937 1.00 0.00 C HETATM 126 O3 A2G A 10 -52.440 -78.311 -37.051 1.00 0.00 O HETATM 127 C4 A2G A 10 -53.726 -78.819 -39.025 1.00 0.00 C HETATM 128 O4 A2G A 10 -54.023 -80.069 -38.421 1.00 0.00 O HETATM 129 C5 A2G A 10 -54.928 -78.352 -39.847 1.00 0.00 C HETATM 130 C6 A2G A 10 -55.265 -79.399 -40.912 1.00 0.00 C HETATM 131 O6 A2G A 10 -54.104 -80.161 -41.209 1.00 0.00 O HETATM 132 C7 A2G A 10 -54.651 -76.526 -34.923 1.00 0.00 C HETATM 133 O7 A2G A 10 -55.031 -77.582 -34.419 1.00 0.00 O HETATM 134 C8 A2G A 10 -54.417 -75.290 -34.062 1.00 0.00 C HETATM 0 HO4 A2G A 10 -54.989 -80.140 -38.274 1.00 0.00 H new HETATM 0 HO3 A2G A 10 -52.425 -79.288 -37.120 1.00 0.00 H new HETATM 0 HN2 A2G A 10 -54.146 -75.474 -36.588 1.00 0.00 H new HETATM 0 H8B A2G A 10 -53.387 -74.954 -34.180 1.00 0.00 H new HETATM 0 H8A A2G A 10 -55.095 -74.496 -34.374 1.00 0.00 H new HETATM 0 H8 A2G A 10 -54.602 -75.535 -33.016 1.00 0.00 H new HETATM 0 H6 A2G A 10 -55.633 -78.911 -41.814 1.00 0.00 H new HETATM 0 H5 A2G A 10 -54.693 -77.403 -40.330 1.00 0.00 H new HETATM 0 H4 A2G A 10 -52.860 -78.927 -39.678 1.00 0.00 H new HETATM 0 H3 A2G A 10 -53.040 -76.875 -38.397 1.00 0.00 H new HETATM 0 H2 A2G A 10 -55.001 -78.350 -36.585 1.00 0.00 H new HETATM 0 H15 A2G A 10 -54.319 -80.833 -41.889 1.00 0.00 H new HETATM 0 H14 A2G A 10 -56.061 -80.053 -40.556 1.00 0.00 H new