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 -71:sc= 0.858 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 89:sc= 0.0749 USER MOD Single : A 10 A2G O4 : rot 96:sc= 0.0922 USER MOD Single : A 10 A2G O6 : rot 180:sc= -0.0146 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -28.870 -6.690 -46.161 1.00 0.00 C HETATM 2 O ACE A 1 -29.793 -7.504 -46.179 1.00 0.00 O HETATM 3 CH3 ACE A 1 -29.111 -5.239 -45.758 1.00 0.00 C HETATM 0 H1 ACE A 1 -28.504 -4.998 -44.886 1.00 0.00 H new HETATM 0 H2 ACE A 1 -28.837 -4.582 -46.583 1.00 0.00 H new HETATM 0 H3 ACE A 1 -30.165 -5.099 -45.516 1.00 0.00 H new ATOM 7 N PRO A 2 -27.649 -7.020 -46.484 1.00 0.00 N ATOM 8 CA PRO A 2 -27.264 -8.396 -46.899 1.00 0.00 C ATOM 9 C PRO A 2 -27.883 -9.460 -45.996 1.00 0.00 C ATOM 10 O PRO A 2 -27.378 -9.734 -44.908 1.00 0.00 O ATOM 11 CB PRO A 2 -25.731 -8.414 -46.791 1.00 0.00 C ATOM 12 CG PRO A 2 -25.308 -7.055 -46.317 1.00 0.00 C ATOM 13 CD PRO A 2 -26.500 -6.117 -46.489 1.00 0.00 C ATOM 0 HA PRO A 2 -27.620 -8.627 -47.903 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -25.403 -9.185 -46.094 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -25.279 -8.644 -47.756 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -24.997 -7.093 -45.273 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -24.453 -6.698 -46.891 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -26.558 -5.389 -45.680 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -26.436 -5.554 -47.420 1.00 0.00 H new ATOM 21 N THR A 3 -28.980 -10.054 -46.457 1.00 0.00 N ATOM 22 CA THR A 3 -29.659 -11.086 -45.682 1.00 0.00 C ATOM 23 C THR A 3 -30.378 -12.063 -46.607 1.00 0.00 C ATOM 24 O THR A 3 -31.605 -12.165 -46.584 1.00 0.00 O ATOM 25 CB THR A 3 -30.669 -10.444 -44.729 1.00 0.00 C ATOM 26 OG1 THR A 3 -31.558 -9.620 -45.469 1.00 0.00 O ATOM 27 CG2 THR A 3 -29.930 -9.598 -43.691 1.00 0.00 C ATOM 0 H THR A 3 -29.414 -9.841 -47.355 1.00 0.00 H new ATOM 0 HA THR A 3 -28.913 -11.632 -45.105 1.00 0.00 H new ATOM 0 HB THR A 3 -31.235 -11.224 -44.220 1.00 0.00 H new ATOM 0 HG1 THR A 3 -31.084 -8.818 -45.774 1.00 0.00 H new ATOM 0 HG21 THR A 3 -30.651 -9.142 -43.013 1.00 0.00 H new ATOM 0 HG22 THR A 3 -29.249 -10.232 -43.123 1.00 0.00 H new ATOM 0 HG23 THR A 3 -29.362 -8.817 -44.196 1.00 0.00 H new ATOM 35 N THR A 4 -29.607 -12.779 -47.418 1.00 0.00 N ATOM 36 CA THR A 4 -30.182 -13.745 -48.348 1.00 0.00 C ATOM 37 C THR A 4 -29.203 -14.884 -48.611 1.00 0.00 C ATOM 38 O THR A 4 -28.121 -14.933 -48.025 1.00 0.00 O ATOM 39 CB THR A 4 -30.534 -13.055 -49.668 1.00 0.00 C ATOM 40 OG1 THR A 4 -29.819 -11.831 -49.765 1.00 0.00 O ATOM 41 CG2 THR A 4 -32.037 -12.777 -49.716 1.00 0.00 C ATOM 0 H THR A 4 -28.590 -12.710 -47.451 1.00 0.00 H new ATOM 0 HA THR A 4 -31.087 -14.156 -47.902 1.00 0.00 H new ATOM 0 HB THR A 4 -30.261 -13.702 -50.501 1.00 0.00 H new ATOM 0 HG1 THR A 4 -30.042 -11.388 -50.610 1.00 0.00 H new ATOM 0 HG21 THR A 4 -32.286 -12.286 -50.656 1.00 0.00 H new ATOM 0 HG22 THR A 4 -32.583 -13.717 -49.642 1.00 0.00 H new ATOM 0 HG23 THR A 4 -32.314 -12.130 -48.884 1.00 0.00 H new ATOM 49 N THR A 5 -29.588 -15.797 -49.496 1.00 0.00 N ATOM 50 CA THR A 5 -28.736 -16.932 -49.828 1.00 0.00 C ATOM 51 C THR A 5 -28.944 -17.351 -51.280 1.00 0.00 C ATOM 52 O THR A 5 -29.992 -17.091 -51.869 1.00 0.00 O ATOM 53 CB THR A 5 -29.052 -18.111 -48.904 1.00 0.00 C ATOM 54 OG1 THR A 5 -30.451 -18.281 -48.853 1.00 0.00 O ATOM 55 CG2 THR A 5 -28.537 -17.817 -47.494 1.00 0.00 C ATOM 0 H THR A 5 -30.478 -15.774 -49.993 1.00 0.00 H new ATOM 0 HA THR A 5 -27.696 -16.634 -49.693 1.00 0.00 H new ATOM 0 HB THR A 5 -28.571 -19.013 -49.284 1.00 0.00 H new ATOM 0 HG21 THR A 5 -28.765 -18.659 -46.841 1.00 0.00 H new ATOM 0 HG22 THR A 5 -27.458 -17.663 -47.525 1.00 0.00 H new ATOM 0 HG23 THR A 5 -29.021 -16.919 -47.110 1.00 0.00 H new ATOM 62 N PRO A 6 -27.965 -17.993 -51.857 1.00 0.00 N ATOM 63 CA PRO A 6 -28.022 -18.461 -53.268 1.00 0.00 C ATOM 64 C PRO A 6 -29.359 -19.120 -53.597 1.00 0.00 C ATOM 65 O PRO A 6 -29.643 -20.231 -53.147 1.00 0.00 O ATOM 66 CB PRO A 6 -26.872 -19.474 -53.384 1.00 0.00 C ATOM 67 CG PRO A 6 -26.211 -19.543 -52.039 1.00 0.00 C ATOM 68 CD PRO A 6 -26.692 -18.342 -51.228 1.00 0.00 C ATOM 0 HA PRO A 6 -27.927 -17.632 -53.970 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -27.249 -20.453 -53.679 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -26.160 -19.163 -54.148 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -26.467 -20.474 -51.533 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -25.126 -19.525 -52.144 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -26.820 -18.594 -50.175 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -25.982 -17.516 -51.274 1.00 0.00 H new ATOM 76 N LEU A 7 -30.176 -18.429 -54.385 1.00 0.00 N ATOM 77 CA LEU A 7 -31.482 -18.955 -54.764 1.00 0.00 C ATOM 78 C LEU A 7 -31.331 -20.094 -55.767 1.00 0.00 C ATOM 79 O LEU A 7 -30.235 -20.356 -56.263 1.00 0.00 O ATOM 80 CB LEU A 7 -32.335 -17.843 -55.378 1.00 0.00 C ATOM 81 CG LEU A 7 -31.722 -17.405 -56.709 1.00 0.00 C ATOM 82 CD1 LEU A 7 -32.550 -17.972 -57.864 1.00 0.00 C ATOM 83 CD2 LEU A 7 -31.718 -15.876 -56.789 1.00 0.00 C ATOM 0 H LEU A 7 -29.959 -17.510 -54.771 1.00 0.00 H new ATOM 0 HA LEU A 7 -31.972 -19.337 -53.868 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -33.354 -18.196 -55.534 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -32.392 -16.995 -54.695 1.00 0.00 H new ATOM 0 HG LEU A 7 -30.700 -17.777 -56.778 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -32.113 -17.660 -58.813 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -32.555 -19.061 -57.808 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -33.572 -17.600 -57.796 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -31.281 -15.562 -57.737 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -32.741 -15.505 -56.720 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -31.129 -15.470 -55.966 1.00 0.00 H new ATOM 95 N LYS A 8 -32.438 -20.770 -56.058 1.00 0.00 N ATOM 96 CA LYS A 8 -32.416 -21.881 -57.003 1.00 0.00 C ATOM 97 C LYS A 8 -33.821 -22.179 -57.512 1.00 0.00 C ATOM 98 O LYS A 8 -34.671 -22.648 -56.754 1.00 0.00 O ATOM 99 CB LYS A 8 -31.839 -23.129 -56.331 1.00 0.00 C ATOM 100 CG LYS A 8 -30.862 -23.818 -57.284 1.00 0.00 C ATOM 101 CD LYS A 8 -30.554 -25.226 -56.770 1.00 0.00 C ATOM 102 CE LYS A 8 -29.506 -25.882 -57.672 1.00 0.00 C ATOM 103 NZ LYS A 8 -29.799 -27.338 -57.796 1.00 0.00 N ATOM 0 H LYS A 8 -33.354 -20.570 -55.657 1.00 0.00 H new ATOM 0 HA LYS A 8 -31.787 -21.601 -57.848 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -31.330 -22.855 -55.407 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -32.643 -23.814 -56.060 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -31.290 -23.870 -58.285 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -29.942 -23.238 -57.361 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -30.188 -25.178 -55.745 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -31.464 -25.826 -56.756 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -29.513 -25.414 -58.656 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -28.509 -25.735 -57.256 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -29.087 -27.784 -58.409 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -29.771 -27.779 -56.855 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -30.744 -27.468 -58.211 1.00 0.00 H new HETATM 117 N NH2 A 9 -34.121 -21.935 -58.759 1.00 0.00 N TER 120 NH2 A 9 HETATM 121 O A2G A 10 -30.259 -20.600 -49.033 1.00 10.00 O HETATM 122 C1 A2G A 10 -30.791 -19.425 -49.604 1.00 10.00 C HETATM 123 C2 A2G A 10 -32.315 -19.550 -49.624 1.00 10.00 C HETATM 124 N2 A2G A 10 -32.907 -18.376 -50.254 1.00 10.00 N HETATM 125 C3 A2G A 10 -32.825 -19.689 -48.188 1.00 10.00 C HETATM 126 O3 A2G A 10 -34.213 -19.991 -48.205 1.00 10.00 O HETATM 127 C4 A2G A 10 -32.067 -20.818 -47.485 1.00 10.00 C HETATM 128 O4 A2G A 10 -32.437 -22.064 -48.057 1.00 10.00 O HETATM 129 C5 A2G A 10 -30.562 -20.605 -47.656 1.00 10.00 C HETATM 130 C6 A2G A 10 -29.800 -21.752 -46.991 1.00 10.00 C HETATM 131 O6 A2G A 10 -30.230 -21.887 -45.644 1.00 10.00 O HETATM 132 C7 A2G A 10 -33.570 -18.472 -51.402 1.00 10.00 C HETATM 133 O7 A2G A 10 -33.726 -19.539 -51.997 1.00 10.00 O HETATM 134 C8 A2G A 10 -34.222 -17.192 -51.912 1.00 10.00 C HETATM 0 HO4 A2G A 10 -31.782 -22.318 -48.740 1.00 10.00 H new HETATM 0 HO3 A2G A 10 -34.336 -20.963 -48.240 1.00 10.00 H new HETATM 0 HN2 A2G A 10 -32.811 -17.465 -49.806 1.00 10.00 H new HETATM 0 H8B A2G A 10 -34.943 -16.834 -51.178 1.00 10.00 H new HETATM 0 H8A A2G A 10 -33.457 -16.432 -52.070 1.00 10.00 H new HETATM 0 H8 A2G A 10 -34.733 -17.394 -52.854 1.00 10.00 H new HETATM 0 H6 A2G A 10 -28.728 -21.558 -47.024 1.00 10.00 H new HETATM 0 H5 A2G A 10 -30.273 -19.660 -47.197 1.00 10.00 H new HETATM 0 H4 A2G A 10 -32.316 -20.817 -46.424 1.00 10.00 H new HETATM 0 H3 A2G A 10 -32.663 -18.753 -47.653 1.00 10.00 H new HETATM 0 H2 A2G A 10 -32.600 -20.431 -50.199 1.00 10.00 H new HETATM 0 H15 A2G A 10 -29.743 -22.623 -45.217 1.00 10.00 H new HETATM 0 H14 A2G A 10 -29.973 -22.681 -47.534 1.00 10.00 H new