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 Set 1.1: A 3 THR OG1 : rot -145:sc= 0.277 USER MOD Set 1.2: A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ -154:sc=-0.00893 (180deg=-0.303) USER MOD Single : A 10 A2G O3 : rot 97:sc= 0.0895 USER MOD Single : A 10 A2G O4 : rot 92:sc= 0.11 USER MOD Single : A 10 A2G O6 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -31.241 -7.751 -44.869 1.00 0.00 C HETATM 2 O ACE A 1 -30.855 -6.696 -45.375 1.00 0.00 O HETATM 3 CH3 ACE A 1 -32.720 -8.119 -44.860 1.00 0.00 C HETATM 0 H1 ACE A 1 -32.865 -9.056 -45.397 1.00 0.00 H new HETATM 0 H2 ACE A 1 -33.060 -8.234 -43.831 1.00 0.00 H new HETATM 0 H3 ACE A 1 -33.294 -7.330 -45.346 1.00 0.00 H new ATOM 7 N PRO A 2 -30.415 -8.599 -44.322 1.00 0.00 N ATOM 8 CA PRO A 2 -28.946 -8.376 -44.257 1.00 0.00 C ATOM 9 C PRO A 2 -28.272 -8.614 -45.606 1.00 0.00 C ATOM 10 O PRO A 2 -27.553 -7.752 -46.113 1.00 0.00 O ATOM 11 CB PRO A 2 -28.448 -9.387 -43.214 1.00 0.00 C ATOM 12 CG PRO A 2 -29.650 -10.141 -42.725 1.00 0.00 C ATOM 13 CD PRO A 2 -30.792 -9.868 -43.701 1.00 0.00 C ATOM 0 HA PRO A 2 -28.709 -7.346 -43.992 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -27.719 -10.067 -43.654 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -27.951 -8.877 -42.389 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -29.437 -11.209 -42.673 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -29.921 -9.820 -41.719 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -30.887 -10.664 -44.440 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -31.750 -9.794 -43.187 1.00 0.00 H new ATOM 21 N THR A 3 -28.511 -9.787 -46.183 1.00 0.00 N ATOM 22 CA THR A 3 -27.923 -10.128 -47.473 1.00 0.00 C ATOM 23 C THR A 3 -28.817 -11.104 -48.230 1.00 0.00 C ATOM 24 O THR A 3 -30.033 -10.923 -48.295 1.00 0.00 O ATOM 25 CB THR A 3 -26.540 -10.753 -47.268 1.00 0.00 C ATOM 26 OG1 THR A 3 -25.969 -11.059 -48.532 1.00 0.00 O ATOM 27 CG2 THR A 3 -26.675 -12.034 -46.443 1.00 0.00 C ATOM 0 H THR A 3 -29.104 -10.513 -45.781 1.00 0.00 H new ATOM 0 HA THR A 3 -27.826 -9.214 -48.059 1.00 0.00 H new ATOM 0 HB THR A 3 -25.897 -10.049 -46.739 1.00 0.00 H new ATOM 0 HG1 THR A 3 -25.439 -11.880 -48.461 1.00 0.00 H new ATOM 0 HG21 THR A 3 -25.690 -12.478 -46.297 1.00 0.00 H new ATOM 0 HG22 THR A 3 -27.114 -11.798 -45.473 1.00 0.00 H new ATOM 0 HG23 THR A 3 -27.317 -12.740 -46.969 1.00 0.00 H new ATOM 35 N THR A 4 -28.207 -12.139 -48.800 1.00 0.00 N ATOM 36 CA THR A 4 -28.960 -13.138 -49.549 1.00 0.00 C ATOM 37 C THR A 4 -28.268 -14.495 -49.477 1.00 0.00 C ATOM 38 O THR A 4 -27.253 -14.650 -48.798 1.00 0.00 O ATOM 39 CB THR A 4 -29.089 -12.705 -51.011 1.00 0.00 C ATOM 40 OG1 THR A 4 -28.142 -11.683 -51.287 1.00 0.00 O ATOM 41 CG2 THR A 4 -30.501 -12.177 -51.267 1.00 0.00 C ATOM 0 H THR A 4 -27.202 -12.307 -48.758 1.00 0.00 H new ATOM 0 HA THR A 4 -29.953 -13.226 -49.107 1.00 0.00 H new ATOM 0 HB THR A 4 -28.900 -13.560 -51.660 1.00 0.00 H new ATOM 0 HG1 THR A 4 -28.223 -11.406 -52.224 1.00 0.00 H new ATOM 0 HG21 THR A 4 -30.591 -11.869 -52.309 1.00 0.00 H new ATOM 0 HG22 THR A 4 -31.227 -12.963 -51.057 1.00 0.00 H new ATOM 0 HG23 THR A 4 -30.693 -11.322 -50.618 1.00 0.00 H new ATOM 49 N THR A 5 -28.824 -15.475 -50.182 1.00 0.00 N ATOM 50 CA THR A 5 -28.252 -16.817 -50.189 1.00 0.00 C ATOM 51 C THR A 5 -28.496 -17.496 -51.532 1.00 0.00 C ATOM 52 O THR A 5 -29.430 -17.149 -52.256 1.00 0.00 O ATOM 53 CB THR A 5 -28.875 -17.656 -49.070 1.00 0.00 C ATOM 54 OG1 THR A 5 -30.276 -17.499 -49.117 1.00 0.00 O ATOM 55 CG2 THR A 5 -28.368 -17.166 -47.712 1.00 0.00 C ATOM 0 H THR A 5 -29.663 -15.367 -50.752 1.00 0.00 H new ATOM 0 HA THR A 5 -27.177 -16.735 -50.026 1.00 0.00 H new ATOM 0 HB THR A 5 -28.602 -18.703 -49.202 1.00 0.00 H new ATOM 0 HG21 THR A 5 -28.814 -17.766 -46.919 1.00 0.00 H new ATOM 0 HG22 THR A 5 -27.283 -17.262 -47.673 1.00 0.00 H new ATOM 0 HG23 THR A 5 -28.645 -16.121 -47.576 1.00 0.00 H new ATOM 62 N PRO A 6 -27.674 -18.451 -51.871 1.00 0.00 N ATOM 63 CA PRO A 6 -27.786 -19.201 -53.151 1.00 0.00 C ATOM 64 C PRO A 6 -29.227 -19.605 -53.454 1.00 0.00 C ATOM 65 O PRO A 6 -29.768 -20.522 -52.836 1.00 0.00 O ATOM 66 CB PRO A 6 -26.904 -20.443 -52.947 1.00 0.00 C ATOM 67 CG PRO A 6 -26.331 -20.351 -51.563 1.00 0.00 C ATOM 68 CD PRO A 6 -26.547 -18.922 -51.070 1.00 0.00 C ATOM 0 HA PRO A 6 -27.471 -18.594 -54.000 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -27.490 -21.355 -53.062 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -26.109 -20.478 -53.692 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -26.819 -21.064 -50.898 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -25.269 -20.597 -51.571 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -26.773 -18.895 -50.004 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -25.661 -18.306 -51.223 1.00 0.00 H new ATOM 76 N LEU A 7 -29.842 -18.912 -54.408 1.00 0.00 N ATOM 77 CA LEU A 7 -31.221 -19.206 -54.781 1.00 0.00 C ATOM 78 C LEU A 7 -31.299 -20.519 -55.552 1.00 0.00 C ATOM 79 O LEU A 7 -30.276 -21.114 -55.892 1.00 0.00 O ATOM 80 CB LEU A 7 -31.781 -18.072 -55.642 1.00 0.00 C ATOM 81 CG LEU A 7 -31.046 -18.037 -56.982 1.00 0.00 C ATOM 82 CD1 LEU A 7 -31.948 -18.609 -58.076 1.00 0.00 C ATOM 83 CD2 LEU A 7 -30.684 -16.590 -57.325 1.00 0.00 C ATOM 0 H LEU A 7 -29.412 -18.150 -54.932 1.00 0.00 H new ATOM 0 HA LEU A 7 -31.813 -19.297 -53.870 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -32.849 -18.218 -55.805 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -31.665 -17.119 -55.127 1.00 0.00 H new ATOM 0 HG LEU A 7 -30.137 -18.635 -56.913 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -31.423 -18.583 -59.031 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -32.207 -19.639 -57.832 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -32.858 -18.013 -58.146 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -30.160 -16.563 -58.280 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -31.594 -15.994 -57.393 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -30.040 -16.182 -56.546 1.00 0.00 H new ATOM 95 N LYS A 8 -32.520 -20.967 -55.827 1.00 0.00 N ATOM 96 CA LYS A 8 -32.720 -22.212 -56.560 1.00 0.00 C ATOM 97 C LYS A 8 -34.129 -22.272 -57.140 1.00 0.00 C ATOM 98 O LYS A 8 -35.101 -21.980 -56.444 1.00 0.00 O ATOM 99 CB LYS A 8 -32.497 -23.407 -55.630 1.00 0.00 C ATOM 100 CG LYS A 8 -32.326 -24.678 -56.463 1.00 0.00 C ATOM 101 CD LYS A 8 -32.248 -25.892 -55.535 1.00 0.00 C ATOM 102 CE LYS A 8 -31.005 -26.716 -55.875 1.00 0.00 C ATOM 103 NZ LYS A 8 -31.099 -27.199 -57.281 1.00 0.00 N ATOM 0 H LYS A 8 -33.380 -20.490 -55.556 1.00 0.00 H new ATOM 0 HA LYS A 8 -32.001 -22.250 -57.378 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -31.613 -23.242 -55.014 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -33.343 -23.516 -54.951 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -33.162 -24.788 -57.153 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -31.421 -24.610 -57.067 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -32.208 -25.566 -54.496 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -33.144 -26.504 -55.643 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -30.108 -26.111 -55.746 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -30.919 -27.562 -55.193 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -30.541 -28.070 -57.387 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -32.093 -27.394 -57.515 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -30.729 -26.470 -57.924 1.00 0.00 H new HETATM 117 N NH2 A 9 -34.298 -22.636 -58.381 1.00 0.00 N TER 120 NH2 A 9 HETATM 121 O A2G A 10 -30.630 -19.785 -48.780 1.00 10.00 O HETATM 122 C1 A2G A 10 -30.847 -18.683 -49.631 1.00 10.00 C HETATM 123 C2 A2G A 10 -32.357 -18.471 -49.768 1.00 10.00 C HETATM 124 N2 A2G A 10 -32.627 -17.362 -50.675 1.00 10.00 N HETATM 125 C3 A2G A 10 -32.956 -18.181 -48.391 1.00 10.00 C HETATM 126 O3 A2G A 10 -34.374 -18.188 -48.482 1.00 10.00 O HETATM 127 C4 A2G A 10 -32.506 -19.254 -47.396 1.00 10.00 C HETATM 128 O4 A2G A 10 -33.129 -20.489 -47.719 1.00 10.00 O HETATM 129 C5 A2G A 10 -30.986 -19.418 -47.466 1.00 10.00 C HETATM 130 C6 A2G A 10 -30.543 -20.528 -46.510 1.00 10.00 C HETATM 131 O6 A2G A 10 -31.017 -20.244 -45.203 1.00 10.00 O HETATM 132 C7 A2G A 10 -33.343 -17.537 -51.781 1.00 10.00 C HETATM 133 O7 A2G A 10 -33.815 -18.626 -52.107 1.00 10.00 O HETATM 134 C8 A2G A 10 -33.626 -16.285 -52.604 1.00 10.00 C HETATM 0 HO4 A2G A 10 -32.549 -21.000 -48.321 1.00 10.00 H new HETATM 0 HO3 A2G A 10 -34.715 -19.066 -48.212 1.00 10.00 H new HETATM 0 HN2 A2G A 10 -32.260 -16.436 -50.457 1.00 10.00 H new HETATM 0 H8B A2G A 10 -34.180 -15.568 -51.998 1.00 10.00 H new HETATM 0 H8A A2G A 10 -32.684 -15.839 -52.923 1.00 10.00 H new HETATM 0 H8 A2G A 10 -34.217 -16.552 -53.481 1.00 10.00 H new HETATM 0 H6 A2G A 10 -29.456 -20.606 -46.505 1.00 10.00 H new HETATM 0 H5 A2G A 10 -30.505 -18.481 -47.187 1.00 10.00 H new HETATM 0 H4 A2G A 10 -32.791 -18.953 -46.388 1.00 10.00 H new HETATM 0 H3 A2G A 10 -32.615 -17.204 -48.048 1.00 10.00 H new HETATM 0 H2 A2G A 10 -32.812 -19.373 -50.177 1.00 10.00 H new HETATM 0 H15 A2G A 10 -30.735 -20.956 -44.591 1.00 10.00 H new HETATM 0 H14 A2G A 10 -30.930 -21.489 -46.848 1.00 10.00 H new