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 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ -155:sc= 1.15 (180deg=-0.516) USER MOD Single : A 10 A2G O3 : rot 97:sc= 0.0814 USER MOD Single : A 10 A2G O4 : rot 86:sc= 0.102 USER MOD Single : A 10 A2G O6 : rot 180:sc= -0.134 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -52.275 -74.967 -42.228 1.00 0.00 C HETATM 2 O ACE A 1 -53.066 -75.550 -41.485 1.00 0.00 O HETATM 3 CH3 ACE A 1 -52.238 -75.270 -43.722 1.00 0.00 C HETATM 0 H1 ACE A 1 -52.457 -74.362 -44.283 1.00 0.00 H new HETATM 0 H2 ACE A 1 -51.248 -75.635 -43.995 1.00 0.00 H new HETATM 0 H3 ACE A 1 -52.983 -76.030 -43.958 1.00 0.00 H new ATOM 7 N PRO A 2 -51.437 -74.071 -41.784 1.00 0.00 N ATOM 8 CA PRO A 2 -51.360 -73.672 -40.352 1.00 0.00 C ATOM 9 C PRO A 2 -52.521 -72.767 -39.948 1.00 0.00 C ATOM 10 O PRO A 2 -52.586 -71.607 -40.354 1.00 0.00 O ATOM 11 CB PRO A 2 -50.020 -72.928 -40.232 1.00 0.00 C ATOM 12 CG PRO A 2 -49.391 -72.937 -41.594 1.00 0.00 C ATOM 13 CD PRO A 2 -50.470 -73.338 -42.598 1.00 0.00 C ATOM 0 HA PRO A 2 -51.423 -74.536 -39.690 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -50.176 -71.906 -39.886 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -49.372 -73.416 -39.504 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -48.989 -71.953 -41.837 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -48.558 -73.639 -41.626 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -50.922 -72.466 -43.071 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -50.064 -73.959 -43.396 1.00 0.00 H new ATOM 21 N THR A 3 -53.434 -73.306 -39.147 1.00 0.00 N ATOM 22 CA THR A 3 -54.588 -72.539 -38.693 1.00 0.00 C ATOM 23 C THR A 3 -54.325 -71.939 -37.315 1.00 0.00 C ATOM 24 O THR A 3 -53.195 -71.954 -36.827 1.00 0.00 O ATOM 25 CB THR A 3 -55.824 -73.438 -38.634 1.00 0.00 C ATOM 26 OG1 THR A 3 -55.461 -74.731 -39.066 1.00 0.00 O ATOM 27 CG2 THR A 3 -56.909 -72.893 -39.563 1.00 0.00 C ATOM 0 H THR A 3 -53.398 -74.265 -38.801 1.00 0.00 H new ATOM 0 HA THR A 3 -54.763 -71.729 -39.401 1.00 0.00 H new ATOM 0 HB THR A 3 -56.205 -73.468 -37.613 1.00 0.00 H new ATOM 0 HG21 THR A 3 -57.786 -73.538 -39.516 1.00 0.00 H new ATOM 0 HG22 THR A 3 -57.183 -71.885 -39.251 1.00 0.00 H new ATOM 0 HG23 THR A 3 -56.533 -72.866 -40.586 1.00 0.00 H new ATOM 34 N THR A 4 -55.376 -71.414 -36.693 1.00 0.00 N ATOM 35 CA THR A 4 -55.247 -70.813 -35.371 1.00 0.00 C ATOM 36 C THR A 4 -56.535 -70.990 -34.575 1.00 0.00 C ATOM 37 O THR A 4 -57.486 -70.225 -34.735 1.00 0.00 O ATOM 38 CB THR A 4 -54.927 -69.322 -35.504 1.00 0.00 C ATOM 39 OG1 THR A 4 -54.815 -68.747 -34.211 1.00 0.00 O ATOM 40 CG2 THR A 4 -56.047 -68.625 -36.280 1.00 0.00 C ATOM 0 H THR A 4 -56.320 -71.393 -37.080 1.00 0.00 H new ATOM 0 HA THR A 4 -54.435 -71.313 -34.842 1.00 0.00 H new ATOM 0 HB THR A 4 -53.986 -69.198 -36.040 1.00 0.00 H new ATOM 0 HG1 THR A 4 -54.609 -67.793 -34.294 1.00 0.00 H new ATOM 0 HG21 THR A 4 -55.818 -67.563 -36.374 1.00 0.00 H new ATOM 0 HG22 THR A 4 -56.132 -69.067 -37.273 1.00 0.00 H new ATOM 0 HG23 THR A 4 -56.990 -68.747 -35.747 1.00 0.00 H new ATOM 48 N THR A 5 -56.558 -72.003 -33.715 1.00 0.00 N ATOM 49 CA THR A 5 -57.737 -72.273 -32.899 1.00 0.00 C ATOM 50 C THR A 5 -57.363 -73.103 -31.675 1.00 0.00 C ATOM 51 O THR A 5 -56.360 -73.817 -31.677 1.00 0.00 O ATOM 52 CB THR A 5 -58.785 -73.023 -33.726 1.00 0.00 C ATOM 53 OG1 THR A 5 -58.135 -73.754 -34.757 1.00 0.00 O ATOM 54 CG2 THR A 5 -59.761 -72.022 -34.344 1.00 0.00 C ATOM 0 H THR A 5 -55.781 -72.646 -33.565 1.00 0.00 H new ATOM 0 HA THR A 5 -58.151 -71.321 -32.566 1.00 0.00 H new ATOM 0 HB THR A 5 -59.334 -73.711 -33.083 1.00 0.00 H new ATOM 0 HG1 THR A 5 -58.803 -74.237 -35.287 1.00 0.00 H new ATOM 0 HG21 THR A 5 -60.507 -72.557 -34.932 1.00 0.00 H new ATOM 0 HG22 THR A 5 -60.258 -71.462 -33.552 1.00 0.00 H new ATOM 0 HG23 THR A 5 -59.216 -71.333 -34.989 1.00 0.00 H new ATOM 62 N PRO A 6 -58.151 -73.018 -30.639 1.00 0.00 N ATOM 63 CA PRO A 6 -57.911 -73.764 -29.374 1.00 0.00 C ATOM 64 C PRO A 6 -57.524 -75.218 -29.633 1.00 0.00 C ATOM 65 O PRO A 6 -58.165 -75.909 -30.425 1.00 0.00 O ATOM 66 CB PRO A 6 -59.246 -73.681 -28.619 1.00 0.00 C ATOM 67 CG PRO A 6 -60.191 -72.897 -29.483 1.00 0.00 C ATOM 68 CD PRO A 6 -59.360 -72.200 -30.558 1.00 0.00 C ATOM 0 HA PRO A 6 -57.081 -73.340 -28.810 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -59.640 -74.678 -28.422 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -59.113 -73.194 -27.653 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -60.931 -73.556 -29.938 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -60.738 -72.166 -28.888 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -59.886 -72.165 -31.512 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -59.130 -71.171 -30.283 1.00 0.00 H new ATOM 76 N LEU A 7 -56.474 -75.675 -28.958 1.00 0.00 N ATOM 77 CA LEU A 7 -56.011 -77.049 -29.123 1.00 0.00 C ATOM 78 C LEU A 7 -55.076 -77.440 -27.984 1.00 0.00 C ATOM 79 O LEU A 7 -54.130 -76.718 -27.670 1.00 0.00 O ATOM 80 CB LEU A 7 -55.281 -77.197 -30.459 1.00 0.00 C ATOM 81 CG LEU A 7 -55.114 -78.681 -30.788 1.00 0.00 C ATOM 82 CD1 LEU A 7 -56.313 -79.161 -31.608 1.00 0.00 C ATOM 83 CD2 LEU A 7 -53.831 -78.882 -31.597 1.00 0.00 C ATOM 0 H LEU A 7 -55.931 -75.120 -28.297 1.00 0.00 H new ATOM 0 HA LEU A 7 -56.878 -77.709 -29.108 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -55.843 -76.699 -31.249 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -54.306 -76.713 -30.408 1.00 0.00 H new ATOM 0 HG LEU A 7 -55.055 -79.253 -29.862 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -56.194 -80.219 -31.842 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -57.228 -79.018 -31.033 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -56.373 -78.589 -32.534 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -53.711 -79.940 -31.832 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -53.891 -78.309 -32.522 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -52.976 -78.541 -31.014 1.00 0.00 H new ATOM 95 N LYS A 8 -55.350 -78.585 -27.367 1.00 0.00 N ATOM 96 CA LYS A 8 -54.526 -79.062 -26.262 1.00 0.00 C ATOM 97 C LYS A 8 -54.637 -80.576 -26.125 1.00 0.00 C ATOM 98 O LYS A 8 -53.756 -81.308 -26.576 1.00 0.00 O ATOM 99 CB LYS A 8 -54.967 -78.396 -24.957 1.00 0.00 C ATOM 100 CG LYS A 8 -54.227 -77.067 -24.786 1.00 0.00 C ATOM 101 CD LYS A 8 -55.204 -75.909 -24.994 1.00 0.00 C ATOM 102 CE LYS A 8 -54.424 -74.599 -25.123 1.00 0.00 C ATOM 103 NZ LYS A 8 -53.993 -74.417 -26.538 1.00 0.00 N ATOM 0 H LYS A 8 -56.130 -79.196 -27.611 1.00 0.00 H new ATOM 0 HA LYS A 8 -53.488 -78.803 -26.470 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -56.044 -78.226 -24.969 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -54.757 -79.052 -24.112 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -53.785 -77.010 -23.791 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -53.408 -76.999 -25.503 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -55.800 -76.079 -25.890 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -55.898 -75.850 -24.156 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -55.046 -73.760 -24.810 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -53.555 -74.614 -24.466 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -53.150 -73.808 -26.569 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -53.767 -75.343 -26.954 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -54.761 -73.972 -27.080 1.00 0.00 H new HETATM 117 N NH2 A 9 -55.675 -81.094 -25.527 1.00 0.00 N TER 120 NH2 A 9 HETATM 121 O A2G A 10 -57.420 -75.671 -39.919 1.00 0.00 O HETATM 122 C1 A2G A 10 -56.540 -75.605 -38.820 1.00 0.00 C HETATM 123 C2 A2G A 10 -55.975 -77.005 -38.575 1.00 0.00 C HETATM 124 N2 A2G A 10 -55.097 -76.995 -37.410 1.00 0.00 N HETATM 125 C3 A2G A 10 -55.201 -77.458 -39.813 1.00 0.00 C HETATM 126 O3 A2G A 10 -54.832 -78.822 -39.670 1.00 0.00 O HETATM 127 C4 A2G A 10 -56.084 -77.298 -41.052 1.00 0.00 C HETATM 128 O4 A2G A 10 -57.146 -78.239 -41.003 1.00 0.00 O HETATM 129 C5 A2G A 10 -56.659 -75.881 -41.088 1.00 0.00 C HETATM 130 C6 A2G A 10 -57.575 -75.725 -42.304 1.00 0.00 C HETATM 131 O6 A2G A 10 -57.110 -76.557 -43.357 1.00 0.00 O HETATM 132 C7 A2G A 10 -55.404 -77.677 -36.312 1.00 0.00 C HETATM 133 O7 A2G A 10 -56.430 -78.350 -36.205 1.00 0.00 O HETATM 134 C8 A2G A 10 -54.444 -77.528 -35.137 1.00 0.00 C HETATM 0 HO4 A2G A 10 -57.889 -77.867 -40.483 1.00 0.00 H new HETATM 0 HO3 A2G A 10 -55.481 -79.387 -40.138 1.00 0.00 H new HETATM 0 HN2 A2G A 10 -54.232 -76.455 -37.439 1.00 0.00 H new HETATM 0 H8B A2G A 10 -53.451 -77.866 -35.433 1.00 0.00 H new HETATM 0 H8A A2G A 10 -54.396 -76.481 -34.837 1.00 0.00 H new HETATM 0 H8 A2G A 10 -54.798 -78.130 -34.300 1.00 0.00 H new HETATM 0 H6 A2G A 10 -57.592 -74.685 -42.629 1.00 0.00 H new HETATM 0 H5 A2G A 10 -55.845 -75.159 -41.150 1.00 0.00 H new HETATM 0 H4 A2G A 10 -55.487 -77.471 -41.948 1.00 0.00 H new HETATM 0 H3 A2G A 10 -54.304 -76.849 -39.923 1.00 0.00 H new HETATM 0 H2 A2G A 10 -56.794 -77.699 -38.385 1.00 0.00 H new HETATM 0 H15 A2G A 10 -57.697 -76.459 -44.135 1.00 0.00 H new HETATM 0 H14 A2G A 10 -58.598 -75.993 -42.039 1.00 0.00 H new