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 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 4 THR OG1 : rot 180:sc= -0.0422 USER MOD Single : A 8 LYS NZ :NH3+ 158:sc= -0.0232 (180deg=-0.193) USER MOD Single : A 10 A2G O3 : rot 96:sc= 0.0706 USER MOD Single : A 10 A2G O4 : rot 84:sc= 0.0954 USER MOD Single : A 10 A2G O6 : rot 180:sc= -0.0408 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -29.023 -8.956 -49.569 1.00 0.00 C HETATM 2 O ACE A 1 -27.931 -9.488 -49.367 1.00 0.00 O HETATM 3 CH3 ACE A 1 -29.618 -8.896 -50.972 1.00 0.00 C HETATM 0 H1 ACE A 1 -30.577 -9.415 -50.983 1.00 0.00 H new HETATM 0 H2 ACE A 1 -29.765 -7.855 -51.261 1.00 0.00 H new HETATM 0 H3 ACE A 1 -28.938 -9.375 -51.676 1.00 0.00 H new ATOM 7 N PRO A 2 -29.722 -8.420 -48.606 1.00 0.00 N ATOM 8 CA PRO A 2 -29.270 -8.405 -47.188 1.00 0.00 C ATOM 9 C PRO A 2 -29.425 -9.769 -46.523 1.00 0.00 C ATOM 10 O PRO A 2 -28.854 -10.024 -45.463 1.00 0.00 O ATOM 11 CB PRO A 2 -30.172 -7.361 -46.510 1.00 0.00 C ATOM 12 CG PRO A 2 -31.094 -6.825 -47.565 1.00 0.00 C ATOM 13 CD PRO A 2 -31.021 -7.770 -48.762 1.00 0.00 C ATOM 0 HA PRO A 2 -28.210 -8.164 -47.107 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -30.739 -7.812 -45.696 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -29.575 -6.559 -46.076 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -32.114 -6.763 -47.187 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -30.800 -5.816 -47.855 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -31.836 -8.494 -48.752 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -31.088 -7.228 -49.705 1.00 0.00 H new ATOM 21 N THR A 3 -30.204 -10.643 -47.153 1.00 0.00 N ATOM 22 CA THR A 3 -30.428 -11.980 -46.613 1.00 0.00 C ATOM 23 C THR A 3 -30.712 -12.971 -47.737 1.00 0.00 C ATOM 24 O THR A 3 -31.866 -13.298 -48.013 1.00 0.00 O ATOM 25 CB THR A 3 -31.609 -11.958 -45.639 1.00 0.00 C ATOM 26 OG1 THR A 3 -31.825 -13.268 -45.132 1.00 0.00 O ATOM 27 CG2 THR A 3 -32.865 -11.476 -46.366 1.00 0.00 C ATOM 0 H THR A 3 -30.687 -10.452 -48.031 1.00 0.00 H new ATOM 0 HA THR A 3 -29.527 -12.295 -46.086 1.00 0.00 H new ATOM 0 HB THR A 3 -31.388 -11.280 -44.815 1.00 0.00 H new ATOM 0 HG1 THR A 3 -32.580 -13.257 -44.507 1.00 0.00 H new ATOM 0 HG21 THR A 3 -33.705 -11.461 -45.671 1.00 0.00 H new ATOM 0 HG22 THR A 3 -32.698 -10.471 -46.754 1.00 0.00 H new ATOM 0 HG23 THR A 3 -33.089 -12.151 -47.192 1.00 0.00 H new ATOM 35 N THR A 4 -29.651 -13.446 -48.382 1.00 0.00 N ATOM 36 CA THR A 4 -29.798 -14.400 -49.475 1.00 0.00 C ATOM 37 C THR A 4 -28.574 -15.308 -49.562 1.00 0.00 C ATOM 38 O THR A 4 -27.523 -15.004 -48.998 1.00 0.00 O ATOM 39 CB THR A 4 -29.978 -13.655 -50.799 1.00 0.00 C ATOM 40 OG1 THR A 4 -30.100 -12.263 -50.543 1.00 0.00 O ATOM 41 CG2 THR A 4 -31.238 -14.158 -51.503 1.00 0.00 C ATOM 0 H THR A 4 -28.687 -13.188 -48.169 1.00 0.00 H new ATOM 0 HA THR A 4 -30.678 -15.013 -49.281 1.00 0.00 H new ATOM 0 HB THR A 4 -29.113 -13.834 -51.438 1.00 0.00 H new ATOM 0 HG1 THR A 4 -30.214 -11.783 -51.390 1.00 0.00 H new ATOM 0 HG21 THR A 4 -31.365 -13.626 -52.446 1.00 0.00 H new ATOM 0 HG22 THR A 4 -31.144 -15.226 -51.699 1.00 0.00 H new ATOM 0 HG23 THR A 4 -32.105 -13.981 -50.867 1.00 0.00 H new ATOM 49 N THR A 5 -28.720 -16.421 -50.272 1.00 0.00 N ATOM 50 CA THR A 5 -27.619 -17.366 -50.426 1.00 0.00 C ATOM 51 C THR A 5 -27.712 -18.082 -51.770 1.00 0.00 C ATOM 52 O THR A 5 -28.777 -18.137 -52.385 1.00 0.00 O ATOM 53 CB THR A 5 -27.651 -18.395 -49.294 1.00 0.00 C ATOM 54 OG1 THR A 5 -28.984 -18.539 -48.854 1.00 0.00 O ATOM 55 CG2 THR A 5 -26.796 -17.907 -48.125 1.00 0.00 C ATOM 0 H THR A 5 -29.582 -16.690 -50.747 1.00 0.00 H new ATOM 0 HA THR A 5 -26.681 -16.812 -50.386 1.00 0.00 H new ATOM 0 HB THR A 5 -27.261 -19.347 -49.654 1.00 0.00 H new ATOM 0 HG21 THR A 5 -26.823 -18.644 -47.322 1.00 0.00 H new ATOM 0 HG22 THR A 5 -25.767 -17.771 -48.459 1.00 0.00 H new ATOM 0 HG23 THR A 5 -27.187 -16.958 -47.759 1.00 0.00 H new ATOM 62 N PRO A 6 -26.618 -18.627 -52.228 1.00 0.00 N ATOM 63 CA PRO A 6 -26.553 -19.346 -53.529 1.00 0.00 C ATOM 64 C PRO A 6 -27.739 -20.288 -53.721 1.00 0.00 C ATOM 65 O PRO A 6 -27.628 -21.494 -53.501 1.00 0.00 O ATOM 66 CB PRO A 6 -25.235 -20.135 -53.466 1.00 0.00 C ATOM 67 CG PRO A 6 -24.608 -19.835 -52.136 1.00 0.00 C ATOM 68 CD PRO A 6 -25.321 -18.616 -51.555 1.00 0.00 C ATOM 0 HA PRO A 6 -26.592 -18.656 -54.372 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -25.420 -21.204 -53.573 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -24.571 -19.843 -54.280 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -24.703 -20.690 -51.466 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -23.542 -19.637 -52.251 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -25.429 -18.692 -50.473 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -24.772 -17.696 -51.756 1.00 0.00 H new ATOM 76 N LEU A 7 -28.872 -19.729 -54.131 1.00 0.00 N ATOM 77 CA LEU A 7 -30.071 -20.529 -54.356 1.00 0.00 C ATOM 78 C LEU A 7 -31.113 -19.728 -55.130 1.00 0.00 C ATOM 79 O LEU A 7 -31.547 -20.135 -56.207 1.00 0.00 O ATOM 80 CB LEU A 7 -30.659 -20.977 -53.016 1.00 0.00 C ATOM 81 CG LEU A 7 -31.372 -22.318 -53.194 1.00 0.00 C ATOM 82 CD1 LEU A 7 -32.402 -22.204 -54.319 1.00 0.00 C ATOM 83 CD2 LEU A 7 -30.346 -23.397 -53.551 1.00 0.00 C ATOM 0 H LEU A 7 -28.986 -18.732 -54.313 1.00 0.00 H new ATOM 0 HA LEU A 7 -29.795 -21.406 -54.942 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -29.867 -21.070 -52.272 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -31.358 -20.228 -52.645 1.00 0.00 H new ATOM 0 HG LEU A 7 -31.876 -22.587 -52.266 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -32.910 -23.160 -54.446 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -33.133 -21.435 -54.067 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -31.898 -21.935 -55.248 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -30.853 -24.353 -53.678 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -29.842 -23.127 -54.479 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -29.611 -23.480 -52.750 1.00 0.00 H new ATOM 95 N LYS A 8 -31.509 -18.588 -54.573 1.00 0.00 N ATOM 96 CA LYS A 8 -32.501 -17.738 -55.220 1.00 0.00 C ATOM 97 C LYS A 8 -32.443 -16.322 -54.656 1.00 0.00 C ATOM 98 O LYS A 8 -31.527 -15.991 -53.903 1.00 0.00 O ATOM 99 CB LYS A 8 -33.902 -18.316 -55.010 1.00 0.00 C ATOM 100 CG LYS A 8 -34.441 -18.846 -56.340 1.00 0.00 C ATOM 101 CD LYS A 8 -35.850 -19.407 -56.133 1.00 0.00 C ATOM 102 CE LYS A 8 -36.882 -18.314 -56.418 1.00 0.00 C ATOM 103 NZ LYS A 8 -36.993 -18.107 -57.890 1.00 0.00 N ATOM 0 H LYS A 8 -31.161 -18.234 -53.682 1.00 0.00 H new ATOM 0 HA LYS A 8 -32.280 -17.702 -56.287 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -33.869 -19.119 -54.273 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -34.568 -17.549 -54.616 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -34.462 -18.047 -57.081 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -33.782 -19.623 -56.728 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -36.015 -20.258 -56.794 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -35.962 -19.770 -55.111 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -37.851 -18.597 -56.006 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -36.587 -17.385 -55.930 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -37.910 -17.669 -58.111 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -36.225 -17.484 -58.212 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -36.922 -19.024 -58.376 1.00 0.00 H new HETATM 117 N NH2 A 9 -33.371 -15.463 -54.978 1.00 0.00 N TER 120 NH2 A 9 HETATM 121 O A2G A 10 -28.933 -20.864 -48.651 1.00 10.00 O HETATM 122 C1 A2G A 10 -29.486 -19.765 -49.340 1.00 10.00 C HETATM 123 C2 A2G A 10 -31.001 -19.779 -49.127 1.00 10.00 C HETATM 124 N2 A2G A 10 -31.622 -18.687 -49.866 1.00 10.00 N HETATM 125 C3 A2G A 10 -31.298 -19.641 -47.633 1.00 10.00 C HETATM 126 O3 A2G A 10 -32.686 -19.839 -47.406 1.00 10.00 O HETATM 127 C4 A2G A 10 -30.500 -20.689 -46.854 1.00 10.00 C HETATM 128 O4 A2G A 10 -31.010 -21.983 -47.143 1.00 10.00 O HETATM 129 C5 A2G A 10 -29.028 -20.617 -47.265 1.00 10.00 C HETATM 130 C6 A2G A 10 -28.231 -21.691 -46.520 1.00 10.00 C HETATM 131 O6 A2G A 10 -28.552 -21.643 -45.138 1.00 10.00 O HETATM 132 C7 A2G A 10 -32.563 -18.920 -50.775 1.00 10.00 C HETATM 133 O7 A2G A 10 -32.963 -20.051 -51.050 1.00 10.00 O HETATM 134 C8 A2G A 10 -33.198 -17.690 -51.415 1.00 10.00 C HETATM 0 HO4 A2G A 10 -30.608 -22.315 -47.973 1.00 10.00 H new HETATM 0 HO3 A2G A 10 -32.845 -20.770 -47.144 1.00 10.00 H new HETATM 0 HN2 A2G A 10 -31.329 -17.727 -49.682 1.00 10.00 H new HETATM 0 H8B A2G A 10 -33.669 -17.081 -50.644 1.00 10.00 H new HETATM 0 H8A A2G A 10 -32.430 -17.105 -51.920 1.00 10.00 H new HETATM 0 H8 A2G A 10 -33.950 -18.004 -52.139 1.00 10.00 H new HETATM 0 H6 A2G A 10 -27.162 -21.531 -46.662 1.00 10.00 H new HETATM 0 H5 A2G A 10 -28.629 -19.632 -47.023 1.00 10.00 H new HETATM 0 H4 A2G A 10 -30.589 -20.494 -45.785 1.00 10.00 H new HETATM 0 H3 A2G A 10 -31.013 -18.644 -47.297 1.00 10.00 H new HETATM 0 H2 A2G A 10 -31.411 -20.720 -49.494 1.00 10.00 H new HETATM 0 H15 A2G A 10 -28.044 -22.331 -44.660 1.00 10.00 H new HETATM 0 H14 A2G A 10 -28.462 -22.677 -46.924 1.00 10.00 H new