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 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 A2G O3 : rot 90:sc= 0.0886 USER MOD Single : A 10 A2G O4 : rot 92:sc= -0.0051 USER MOD Single : A 10 A2G O6 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -30.787 -7.709 -45.123 1.00 0.00 C HETATM 2 O ACE A 1 -30.572 -8.805 -44.606 1.00 0.00 O HETATM 3 CH3 ACE A 1 -30.487 -6.416 -44.371 1.00 0.00 C HETATM 0 H1 ACE A 1 -29.756 -5.831 -44.930 1.00 0.00 H new HETATM 0 H2 ACE A 1 -31.405 -5.839 -44.259 1.00 0.00 H new HETATM 0 H3 ACE A 1 -30.085 -6.653 -43.386 1.00 0.00 H new ATOM 7 N PRO A 2 -31.278 -7.594 -46.327 1.00 0.00 N ATOM 8 CA PRO A 2 -31.621 -8.765 -47.178 1.00 0.00 C ATOM 9 C PRO A 2 -30.530 -9.833 -47.146 1.00 0.00 C ATOM 10 O PRO A 2 -29.433 -9.598 -46.641 1.00 0.00 O ATOM 11 CB PRO A 2 -31.771 -8.181 -48.592 1.00 0.00 C ATOM 12 CG PRO A 2 -31.504 -6.707 -48.488 1.00 0.00 C ATOM 13 CD PRO A 2 -31.561 -6.333 -47.010 1.00 0.00 C ATOM 0 HA PRO A 2 -32.525 -9.264 -46.829 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -31.070 -8.652 -49.280 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -32.772 -8.365 -48.981 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -30.528 -6.464 -48.907 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -32.244 -6.142 -49.055 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -30.826 -5.568 -46.761 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -32.538 -5.937 -46.734 1.00 0.00 H new ATOM 21 N THR A 3 -30.842 -11.005 -47.689 1.00 0.00 N ATOM 22 CA THR A 3 -29.881 -12.102 -47.717 1.00 0.00 C ATOM 23 C THR A 3 -30.140 -13.010 -48.915 1.00 0.00 C ATOM 24 O THR A 3 -31.271 -13.128 -49.384 1.00 0.00 O ATOM 25 CB THR A 3 -29.981 -12.917 -46.425 1.00 0.00 C ATOM 26 OG1 THR A 3 -28.748 -13.582 -46.191 1.00 0.00 O ATOM 27 CG2 THR A 3 -31.103 -13.949 -46.557 1.00 0.00 C ATOM 0 H THR A 3 -31.745 -11.219 -48.112 1.00 0.00 H new ATOM 0 HA THR A 3 -28.879 -11.681 -47.804 1.00 0.00 H new ATOM 0 HB THR A 3 -30.199 -12.251 -45.590 1.00 0.00 H new ATOM 0 HG1 THR A 3 -28.809 -14.103 -45.363 1.00 0.00 H new ATOM 0 HG21 THR A 3 -31.174 -14.529 -45.637 1.00 0.00 H new ATOM 0 HG22 THR A 3 -32.048 -13.437 -46.737 1.00 0.00 H new ATOM 0 HG23 THR A 3 -30.887 -14.617 -47.391 1.00 0.00 H new ATOM 35 N THR A 4 -29.083 -13.649 -49.405 1.00 0.00 N ATOM 36 CA THR A 4 -29.208 -14.544 -50.550 1.00 0.00 C ATOM 37 C THR A 4 -28.156 -15.648 -50.485 1.00 0.00 C ATOM 38 O THR A 4 -27.038 -15.426 -50.019 1.00 0.00 O ATOM 39 CB THR A 4 -29.043 -13.756 -51.851 1.00 0.00 C ATOM 40 OG1 THR A 4 -28.564 -12.451 -51.554 1.00 0.00 O ATOM 41 CG2 THR A 4 -30.392 -13.657 -52.564 1.00 0.00 C ATOM 0 H THR A 4 -28.138 -13.565 -49.031 1.00 0.00 H new ATOM 0 HA THR A 4 -30.198 -14.999 -50.524 1.00 0.00 H new ATOM 0 HB THR A 4 -28.330 -14.267 -52.498 1.00 0.00 H new ATOM 0 HG1 THR A 4 -28.456 -11.945 -52.386 1.00 0.00 H new ATOM 0 HG21 THR A 4 -30.273 -13.095 -53.491 1.00 0.00 H new ATOM 0 HG22 THR A 4 -30.758 -14.658 -52.791 1.00 0.00 H new ATOM 0 HG23 THR A 4 -31.108 -13.146 -51.919 1.00 0.00 H new ATOM 49 N THR A 5 -28.522 -16.836 -50.953 1.00 0.00 N ATOM 50 CA THR A 5 -27.600 -17.966 -50.943 1.00 0.00 C ATOM 51 C THR A 5 -27.886 -18.901 -52.115 1.00 0.00 C ATOM 52 O THR A 5 -28.985 -18.900 -52.671 1.00 0.00 O ATOM 53 CB THR A 5 -27.734 -18.737 -49.628 1.00 0.00 C ATOM 54 OG1 THR A 5 -29.056 -18.594 -49.155 1.00 0.00 O ATOM 55 CG2 THR A 5 -26.772 -18.161 -48.589 1.00 0.00 C ATOM 0 H THR A 5 -29.443 -17.041 -51.341 1.00 0.00 H new ATOM 0 HA THR A 5 -26.584 -17.583 -51.038 1.00 0.00 H new ATOM 0 HB THR A 5 -27.499 -19.788 -49.794 1.00 0.00 H new ATOM 0 HG21 THR A 5 -26.872 -18.714 -47.655 1.00 0.00 H new ATOM 0 HG22 THR A 5 -25.748 -18.247 -48.954 1.00 0.00 H new ATOM 0 HG23 THR A 5 -27.009 -17.111 -48.416 1.00 0.00 H new ATOM 62 N PRO A 6 -26.919 -19.692 -52.491 1.00 0.00 N ATOM 63 CA PRO A 6 -27.050 -20.652 -53.621 1.00 0.00 C ATOM 64 C PRO A 6 -28.374 -21.411 -53.576 1.00 0.00 C ATOM 65 O PRO A 6 -28.404 -22.610 -53.300 1.00 0.00 O ATOM 66 CB PRO A 6 -25.864 -21.614 -53.446 1.00 0.00 C ATOM 67 CG PRO A 6 -25.111 -21.167 -52.227 1.00 0.00 C ATOM 68 CD PRO A 6 -25.593 -19.759 -51.879 1.00 0.00 C ATOM 0 HA PRO A 6 -27.042 -20.142 -54.584 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -26.214 -22.640 -53.328 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -25.220 -21.596 -54.325 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -25.288 -21.849 -51.396 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -24.038 -21.169 -52.417 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -25.640 -19.606 -50.801 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -24.926 -18.996 -52.281 1.00 0.00 H new ATOM 76 N LEU A 7 -29.465 -20.703 -53.849 1.00 0.00 N ATOM 77 CA LEU A 7 -30.785 -21.322 -53.843 1.00 0.00 C ATOM 78 C LEU A 7 -31.818 -20.388 -54.468 1.00 0.00 C ATOM 79 O LEU A 7 -32.982 -20.752 -54.625 1.00 0.00 O ATOM 80 CB LEU A 7 -31.199 -21.656 -52.409 1.00 0.00 C ATOM 81 CG LEU A 7 -32.229 -22.786 -52.424 1.00 0.00 C ATOM 82 CD1 LEU A 7 -31.511 -24.135 -52.349 1.00 0.00 C ATOM 83 CD2 LEU A 7 -33.164 -22.639 -51.221 1.00 0.00 C ATOM 0 H LEU A 7 -29.462 -19.708 -54.075 1.00 0.00 H new ATOM 0 HA LEU A 7 -30.738 -22.239 -54.430 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -30.326 -21.953 -51.827 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -31.619 -20.774 -51.926 1.00 0.00 H new ATOM 0 HG LEU A 7 -32.809 -22.735 -53.345 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -32.246 -24.940 -52.360 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -30.845 -24.241 -53.205 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -30.930 -24.187 -51.428 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -33.899 -23.444 -51.231 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -32.583 -22.689 -50.300 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -33.677 -21.679 -51.274 1.00 0.00 H new ATOM 95 N LYS A 8 -31.381 -19.185 -54.822 1.00 0.00 N ATOM 96 CA LYS A 8 -32.276 -18.206 -55.429 1.00 0.00 C ATOM 97 C LYS A 8 -32.491 -18.520 -56.906 1.00 0.00 C ATOM 98 O LYS A 8 -33.628 -18.544 -57.377 1.00 0.00 O ATOM 99 CB LYS A 8 -31.689 -16.801 -55.285 1.00 0.00 C ATOM 100 CG LYS A 8 -32.594 -15.793 -55.995 1.00 0.00 C ATOM 101 CD LYS A 8 -32.682 -14.510 -55.166 1.00 0.00 C ATOM 102 CE LYS A 8 -33.559 -13.490 -55.893 1.00 0.00 C ATOM 103 NZ LYS A 8 -32.762 -12.265 -56.181 1.00 0.00 N ATOM 0 H LYS A 8 -30.420 -18.865 -54.701 1.00 0.00 H new ATOM 0 HA LYS A 8 -33.236 -18.253 -54.915 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -31.595 -16.541 -54.231 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -30.687 -16.769 -55.712 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -32.200 -15.571 -56.987 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -33.588 -16.217 -56.134 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -33.099 -14.728 -54.183 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -31.685 -14.099 -55.006 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -33.938 -13.917 -56.822 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -34.425 -13.238 -55.281 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -33.358 -11.571 -56.675 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -32.421 -11.855 -55.288 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -31.949 -12.513 -56.781 1.00 0.00 H new HETATM 117 N NH2 A 9 -31.461 -18.765 -57.668 1.00 0.00 N TER 120 NH2 A 9 HETATM 121 O A2G A 10 -29.407 -20.857 -48.700 1.00 10.00 O HETATM 122 C1 A2G A 10 -29.781 -19.754 -49.496 1.00 10.00 C HETATM 123 C2 A2G A 10 -31.267 -19.476 -49.260 1.00 10.00 C HETATM 124 N2 A2G A 10 -31.711 -18.373 -50.103 1.00 10.00 N HETATM 125 C3 A2G A 10 -31.485 -19.132 -47.785 1.00 10.00 C HETATM 126 O3 A2G A 10 -32.877 -19.054 -47.518 1.00 10.00 O HETATM 127 C4 A2G A 10 -30.857 -20.219 -46.910 1.00 10.00 C HETATM 128 O4 A2G A 10 -31.596 -21.423 -47.048 1.00 10.00 O HETATM 129 C5 A2G A 10 -29.410 -20.454 -47.349 1.00 10.00 C HETATM 130 C6 A2G A 10 -28.789 -21.568 -46.503 1.00 10.00 C HETATM 131 O6 A2G A 10 -28.341 -21.030 -45.267 1.00 10.00 O HETATM 132 C7 A2G A 10 -32.739 -18.514 -50.934 1.00 10.00 C HETATM 133 O7 A2G A 10 -33.372 -19.564 -51.044 1.00 10.00 O HETATM 134 C8 A2G A 10 -33.162 -17.264 -51.699 1.00 10.00 C HETATM 0 HO4 A2G A 10 -31.205 -21.967 -47.764 1.00 10.00 H new HETATM 0 HO3 A2G A 10 -33.208 -19.935 -47.245 1.00 10.00 H new HETATM 0 HN2 A2G A 10 -31.225 -17.478 -50.055 1.00 10.00 H new HETATM 0 H8B A2G A 10 -33.451 -16.486 -50.993 1.00 10.00 H new HETATM 0 H8A A2G A 10 -32.330 -16.911 -52.308 1.00 10.00 H new HETATM 0 H8 A2G A 10 -34.008 -17.501 -52.344 1.00 10.00 H new HETATM 0 H6 A2G A 10 -27.955 -22.023 -47.037 1.00 10.00 H new HETATM 0 H5 A2G A 10 -28.836 -19.536 -47.222 1.00 10.00 H new HETATM 0 H4 A2G A 10 -30.873 -19.901 -45.867 1.00 10.00 H new HETATM 0 H3 A2G A 10 -31.019 -18.172 -47.563 1.00 10.00 H new HETATM 0 H2 A2G A 10 -31.848 -20.362 -49.516 1.00 10.00 H new HETATM 0 H15 A2G A 10 -27.945 -21.743 -44.724 1.00 10.00 H new HETATM 0 H14 A2G A 10 -29.521 -22.355 -46.325 1.00 10.00 H new