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 180:sc= -0.119 USER MOD Set 1.2: A 4 THR OG1 : rot 180:sc=-0.00932 USER MOD Single : A 8 LYS NZ :NH3+ -119:sc= 0.0481 (180deg=0) USER MOD Single : A 10 A2G O3 : rot 97:sc= 0.0829 USER MOD Single : A 10 A2G O4 : rot 92:sc= 0.103 USER MOD Single : A 10 A2G O6 : rot 180:sc= -0.0647 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -27.307 -8.129 -43.814 1.00 0.00 C HETATM 2 O ACE A 1 -27.424 -7.642 -44.938 1.00 0.00 O HETATM 3 CH3 ACE A 1 -26.864 -7.272 -42.631 1.00 0.00 C HETATM 0 H1 ACE A 1 -27.640 -7.279 -41.866 1.00 0.00 H new HETATM 0 H2 ACE A 1 -25.941 -7.676 -42.215 1.00 0.00 H new HETATM 0 H3 ACE A 1 -26.694 -6.249 -42.966 1.00 0.00 H new ATOM 7 N PRO A 2 -27.550 -9.389 -43.575 1.00 0.00 N ATOM 8 CA PRO A 2 -27.988 -10.344 -44.627 1.00 0.00 C ATOM 9 C PRO A 2 -29.073 -9.752 -45.522 1.00 0.00 C ATOM 10 O PRO A 2 -29.676 -8.730 -45.191 1.00 0.00 O ATOM 11 CB PRO A 2 -28.525 -11.555 -43.848 1.00 0.00 C ATOM 12 CG PRO A 2 -28.376 -11.239 -42.389 1.00 0.00 C ATOM 13 CD PRO A 2 -27.437 -10.041 -42.271 1.00 0.00 C ATOM 0 HA PRO A 2 -27.169 -10.603 -45.298 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -29.570 -11.742 -44.097 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -27.970 -12.457 -44.106 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -29.345 -11.011 -41.945 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -27.973 -12.097 -41.850 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -27.736 -9.375 -41.462 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -26.413 -10.352 -42.065 1.00 0.00 H new ATOM 21 N THR A 3 -29.316 -10.399 -46.657 1.00 0.00 N ATOM 22 CA THR A 3 -30.331 -9.926 -47.592 1.00 0.00 C ATOM 23 C THR A 3 -30.917 -11.092 -48.381 1.00 0.00 C ATOM 24 O THR A 3 -32.136 -11.228 -48.495 1.00 0.00 O ATOM 25 CB THR A 3 -29.719 -8.910 -48.558 1.00 0.00 C ATOM 26 OG1 THR A 3 -28.609 -9.499 -49.221 1.00 0.00 O ATOM 27 CG2 THR A 3 -29.256 -7.677 -47.780 1.00 0.00 C ATOM 0 H THR A 3 -28.829 -11.246 -46.950 1.00 0.00 H new ATOM 0 HA THR A 3 -31.129 -9.450 -47.022 1.00 0.00 H new ATOM 0 HB THR A 3 -30.466 -8.612 -49.294 1.00 0.00 H new ATOM 0 HG1 THR A 3 -28.217 -8.850 -49.842 1.00 0.00 H new ATOM 0 HG21 THR A 3 -28.820 -6.954 -48.470 1.00 0.00 H new ATOM 0 HG22 THR A 3 -30.109 -7.226 -47.272 1.00 0.00 H new ATOM 0 HG23 THR A 3 -28.509 -7.971 -47.043 1.00 0.00 H new ATOM 35 N THR A 4 -30.041 -11.932 -48.924 1.00 0.00 N ATOM 36 CA THR A 4 -30.483 -13.085 -49.702 1.00 0.00 C ATOM 37 C THR A 4 -29.471 -14.220 -49.599 1.00 0.00 C ATOM 38 O THR A 4 -28.492 -14.127 -48.858 1.00 0.00 O ATOM 39 CB THR A 4 -30.662 -12.688 -51.169 1.00 0.00 C ATOM 40 OG1 THR A 4 -30.314 -11.320 -51.332 1.00 0.00 O ATOM 41 CG2 THR A 4 -32.119 -12.899 -51.583 1.00 0.00 C ATOM 0 H THR A 4 -29.029 -11.838 -48.841 1.00 0.00 H new ATOM 0 HA THR A 4 -31.437 -13.427 -49.300 1.00 0.00 H new ATOM 0 HB THR A 4 -30.017 -13.305 -51.795 1.00 0.00 H new ATOM 0 HG1 THR A 4 -30.426 -11.064 -52.271 1.00 0.00 H new ATOM 0 HG21 THR A 4 -32.245 -12.616 -52.628 1.00 0.00 H new ATOM 0 HG22 THR A 4 -32.385 -13.949 -51.457 1.00 0.00 H new ATOM 0 HG23 THR A 4 -32.767 -12.283 -50.960 1.00 0.00 H new ATOM 49 N THR A 5 -29.713 -15.291 -50.347 1.00 0.00 N ATOM 50 CA THR A 5 -28.815 -16.441 -50.331 1.00 0.00 C ATOM 51 C THR A 5 -28.796 -17.124 -51.694 1.00 0.00 C ATOM 52 O THR A 5 -29.743 -17.012 -52.472 1.00 0.00 O ATOM 53 CB THR A 5 -29.266 -17.441 -49.263 1.00 0.00 C ATOM 54 OG1 THR A 5 -30.645 -17.685 -49.429 1.00 0.00 O ATOM 55 CG2 THR A 5 -29.031 -16.854 -47.871 1.00 0.00 C ATOM 0 H THR A 5 -30.517 -15.387 -50.968 1.00 0.00 H new ATOM 0 HA THR A 5 -27.809 -16.090 -50.099 1.00 0.00 H new ATOM 0 HB THR A 5 -28.699 -18.366 -49.365 1.00 0.00 H new ATOM 0 HG21 THR A 5 -29.354 -17.570 -47.115 1.00 0.00 H new ATOM 0 HG22 THR A 5 -27.970 -16.642 -47.740 1.00 0.00 H new ATOM 0 HG23 THR A 5 -29.602 -15.931 -47.764 1.00 0.00 H new ATOM 62 N PRO A 6 -27.734 -17.824 -51.991 1.00 0.00 N ATOM 63 CA PRO A 6 -27.572 -18.543 -53.284 1.00 0.00 C ATOM 64 C PRO A 6 -28.839 -19.298 -53.681 1.00 0.00 C ATOM 65 O PRO A 6 -29.382 -20.074 -52.895 1.00 0.00 O ATOM 66 CB PRO A 6 -26.411 -19.518 -53.038 1.00 0.00 C ATOM 67 CG PRO A 6 -25.962 -19.319 -51.620 1.00 0.00 C ATOM 68 CD PRO A 6 -26.571 -18.008 -51.125 1.00 0.00 C ATOM 0 HA PRO A 6 -27.377 -17.853 -54.105 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -26.731 -20.547 -53.200 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -25.593 -19.326 -53.732 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -26.285 -20.152 -50.995 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -24.874 -19.282 -51.564 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -26.858 -18.070 -50.075 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -25.868 -17.180 -51.215 1.00 0.00 H new ATOM 76 N LEU A 7 -29.302 -19.065 -54.904 1.00 0.00 N ATOM 77 CA LEU A 7 -30.503 -19.729 -55.396 1.00 0.00 C ATOM 78 C LEU A 7 -30.224 -21.203 -55.677 1.00 0.00 C ATOM 79 O LEU A 7 -29.077 -21.599 -55.886 1.00 0.00 O ATOM 80 CB LEU A 7 -30.992 -19.048 -56.675 1.00 0.00 C ATOM 81 CG LEU A 7 -30.969 -17.531 -56.486 1.00 0.00 C ATOM 82 CD1 LEU A 7 -29.759 -16.942 -57.214 1.00 0.00 C ATOM 83 CD2 LEU A 7 -32.252 -16.927 -57.061 1.00 0.00 C ATOM 0 H LEU A 7 -28.867 -18.426 -55.569 1.00 0.00 H new ATOM 0 HA LEU A 7 -31.274 -19.656 -54.629 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -30.358 -19.330 -57.515 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -32.002 -19.380 -56.913 1.00 0.00 H new ATOM 0 HG LEU A 7 -30.901 -17.299 -55.423 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -29.744 -15.861 -57.078 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -28.844 -17.372 -56.806 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -29.826 -17.174 -58.277 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -32.237 -15.845 -56.927 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -32.319 -17.160 -58.124 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -33.115 -17.345 -56.543 1.00 0.00 H new ATOM 95 N LYS A 8 -31.280 -22.010 -55.679 1.00 0.00 N ATOM 96 CA LYS A 8 -31.136 -23.439 -55.935 1.00 0.00 C ATOM 97 C LYS A 8 -30.979 -23.701 -57.429 1.00 0.00 C ATOM 98 O LYS A 8 -31.950 -24.045 -58.105 1.00 0.00 O ATOM 99 CB LYS A 8 -32.360 -24.189 -55.408 1.00 0.00 C ATOM 100 CG LYS A 8 -33.605 -23.313 -55.567 1.00 0.00 C ATOM 101 CD LYS A 8 -33.805 -22.475 -54.303 1.00 0.00 C ATOM 102 CE LYS A 8 -34.645 -23.263 -53.295 1.00 0.00 C ATOM 103 NZ LYS A 8 -34.819 -22.455 -52.055 1.00 0.00 N ATOM 0 H LYS A 8 -32.237 -21.703 -55.508 1.00 0.00 H new ATOM 0 HA LYS A 8 -30.244 -23.795 -55.420 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -32.489 -25.124 -55.953 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -32.217 -24.448 -54.359 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -33.496 -22.662 -56.434 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -34.481 -23.937 -55.745 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -32.839 -22.220 -53.867 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -34.301 -21.537 -54.551 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -35.617 -23.503 -53.725 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -34.158 -24.209 -53.060 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -34.402 -22.963 -51.249 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -34.344 -21.537 -52.169 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -35.833 -22.301 -51.881 1.00 0.00 H new HETATM 117 N NH2 A 9 -29.809 -23.560 -57.988 1.00 0.00 N TER 120 NH2 A 9 HETATM 121 O A2G A 10 -30.388 -19.984 -49.118 1.00 10.00 O HETATM 122 C1 A2G A 10 -30.808 -18.965 -49.998 1.00 10.00 C HETATM 123 C2 A2G A 10 -32.294 -19.172 -50.293 1.00 10.00 C HETATM 124 N2 A2G A 10 -32.762 -18.168 -51.242 1.00 10.00 N HETATM 125 C3 A2G A 10 -33.084 -19.070 -48.987 1.00 10.00 C HETATM 126 O3 A2G A 10 -34.435 -19.444 -49.220 1.00 10.00 O HETATM 127 C4 A2G A 10 -32.470 -20.007 -47.945 1.00 10.00 C HETATM 128 O4 A2G A 10 -32.696 -21.355 -48.327 1.00 10.00 O HETATM 129 C5 A2G A 10 -30.964 -19.750 -47.853 1.00 10.00 C HETATM 130 C6 A2G A 10 -30.336 -20.711 -46.841 1.00 10.00 C HETATM 131 O6 A2G A 10 -31.097 -20.698 -45.642 1.00 10.00 O HETATM 132 C7 A2G A 10 -33.184 -18.512 -52.454 1.00 10.00 C HETATM 133 O7 A2G A 10 -33.207 -19.678 -52.850 1.00 10.00 O HETATM 134 C8 A2G A 10 -33.579 -17.366 -53.379 1.00 10.00 C HETATM 0 HO4 A2G A 10 -31.939 -21.675 -48.860 1.00 10.00 H new HETATM 0 HO3 A2G A 10 -34.563 -20.383 -48.969 1.00 10.00 H new HETATM 0 HN2 A2G A 10 -32.765 -17.185 -50.970 1.00 10.00 H new HETATM 0 H8B A2G A 10 -34.392 -16.798 -52.928 1.00 10.00 H new HETATM 0 H8A A2G A 10 -32.721 -16.711 -53.534 1.00 10.00 H new HETATM 0 H8 A2G A 10 -33.906 -17.768 -54.338 1.00 10.00 H new HETATM 0 H6 A2G A 10 -29.307 -20.417 -46.635 1.00 10.00 H new HETATM 0 H5 A2G A 10 -30.788 -18.722 -47.536 1.00 10.00 H new HETATM 0 H4 A2G A 10 -32.931 -19.822 -46.975 1.00 10.00 H new HETATM 0 H3 A2G A 10 -33.048 -18.044 -48.621 1.00 10.00 H new HETATM 0 H2 A2G A 10 -32.443 -20.159 -50.732 1.00 10.00 H new HETATM 0 H15 A2G A 10 -30.697 -21.314 -44.994 1.00 10.00 H new HETATM 0 H14 A2G A 10 -30.303 -21.720 -47.253 1.00 10.00 H new