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= -0.461! 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= 0.0771 USER MOD Single : A 10 A2G O4 : rot 96:sc= 0.104 USER MOD Single : A 10 A2G O6 : rot 180:sc= -0.0222 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -32.156 -7.896 -46.223 1.00 0.00 C HETATM 2 O ACE A 1 -30.981 -7.599 -46.441 1.00 0.00 O HETATM 3 CH3 ACE A 1 -33.249 -6.832 -46.245 1.00 0.00 C HETATM 0 H1 ACE A 1 -33.985 -7.082 -47.009 1.00 0.00 H new HETATM 0 H2 ACE A 1 -33.736 -6.791 -45.271 1.00 0.00 H new HETATM 0 H3 ACE A 1 -32.807 -5.861 -46.471 1.00 0.00 H new ATOM 7 N PRO A 2 -32.525 -9.119 -45.964 1.00 0.00 N ATOM 8 CA PRO A 2 -31.571 -10.260 -45.907 1.00 0.00 C ATOM 9 C PRO A 2 -30.582 -10.235 -47.070 1.00 0.00 C ATOM 10 O PRO A 2 -30.748 -9.475 -48.023 1.00 0.00 O ATOM 11 CB PRO A 2 -32.462 -11.510 -45.976 1.00 0.00 C ATOM 12 CG PRO A 2 -33.881 -11.033 -46.072 1.00 0.00 C ATOM 13 CD PRO A 2 -33.895 -9.553 -45.696 1.00 0.00 C ATOM 0 HA PRO A 2 -30.959 -10.227 -45.005 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -32.202 -12.122 -46.840 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -32.323 -12.132 -45.092 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -34.266 -11.176 -47.082 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -34.524 -11.605 -45.402 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -34.617 -8.994 -46.292 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -34.165 -9.407 -44.650 1.00 0.00 H new ATOM 21 N THR A 3 -29.553 -11.073 -46.984 1.00 0.00 N ATOM 22 CA THR A 3 -28.544 -11.138 -48.034 1.00 0.00 C ATOM 23 C THR A 3 -28.952 -12.143 -49.107 1.00 0.00 C ATOM 24 O THR A 3 -30.095 -12.146 -49.564 1.00 0.00 O ATOM 25 CB THR A 3 -27.195 -11.547 -47.437 1.00 0.00 C ATOM 26 OG1 THR A 3 -27.216 -12.932 -47.128 1.00 0.00 O ATOM 27 CG2 THR A 3 -26.933 -10.741 -46.163 1.00 0.00 C ATOM 0 H THR A 3 -29.397 -11.712 -46.204 1.00 0.00 H new ATOM 0 HA THR A 3 -28.456 -10.152 -48.490 1.00 0.00 H new ATOM 0 HB THR A 3 -26.403 -11.348 -48.159 1.00 0.00 H new ATOM 0 HG1 THR A 3 -26.352 -13.195 -46.747 1.00 0.00 H new ATOM 0 HG21 THR A 3 -25.972 -11.033 -45.739 1.00 0.00 H new ATOM 0 HG22 THR A 3 -26.916 -9.678 -46.402 1.00 0.00 H new ATOM 0 HG23 THR A 3 -27.724 -10.937 -45.439 1.00 0.00 H new ATOM 35 N THR A 4 -28.010 -12.992 -49.505 1.00 0.00 N ATOM 36 CA THR A 4 -28.284 -13.997 -50.525 1.00 0.00 C ATOM 37 C THR A 4 -27.414 -15.231 -50.309 1.00 0.00 C ATOM 38 O THR A 4 -26.362 -15.157 -49.675 1.00 0.00 O ATOM 39 CB THR A 4 -28.013 -13.417 -51.916 1.00 0.00 C ATOM 40 OG1 THR A 4 -26.778 -12.713 -51.900 1.00 0.00 O ATOM 41 CG2 THR A 4 -29.142 -12.461 -52.302 1.00 0.00 C ATOM 0 H THR A 4 -27.058 -13.005 -49.140 1.00 0.00 H new ATOM 0 HA THR A 4 -29.332 -14.287 -50.450 1.00 0.00 H new ATOM 0 HB THR A 4 -27.962 -14.226 -52.644 1.00 0.00 H new ATOM 0 HG1 THR A 4 -26.601 -12.342 -52.790 1.00 0.00 H new ATOM 0 HG21 THR A 4 -28.947 -12.049 -53.292 1.00 0.00 H new ATOM 0 HG22 THR A 4 -30.089 -13.001 -52.313 1.00 0.00 H new ATOM 0 HG23 THR A 4 -29.196 -11.650 -51.576 1.00 0.00 H new ATOM 49 N THR A 5 -27.862 -16.364 -50.839 1.00 0.00 N ATOM 50 CA THR A 5 -27.116 -17.610 -50.698 1.00 0.00 C ATOM 51 C THR A 5 -27.342 -18.511 -51.907 1.00 0.00 C ATOM 52 O THR A 5 -28.329 -18.364 -52.628 1.00 0.00 O ATOM 53 CB THR A 5 -27.554 -18.339 -49.425 1.00 0.00 C ATOM 54 OG1 THR A 5 -28.871 -17.944 -49.110 1.00 0.00 O ATOM 55 CG2 THR A 5 -26.633 -17.957 -48.265 1.00 0.00 C ATOM 0 H THR A 5 -28.731 -16.446 -51.366 1.00 0.00 H new ATOM 0 HA THR A 5 -26.055 -17.371 -50.633 1.00 0.00 H new ATOM 0 HB THR A 5 -27.505 -19.416 -49.586 1.00 0.00 H new ATOM 0 HG21 THR A 5 -26.950 -18.479 -47.362 1.00 0.00 H new ATOM 0 HG22 THR A 5 -25.608 -18.239 -48.506 1.00 0.00 H new ATOM 0 HG23 THR A 5 -26.684 -16.881 -48.099 1.00 0.00 H new ATOM 62 N PRO A 6 -26.448 -19.434 -52.134 1.00 0.00 N ATOM 63 CA PRO A 6 -26.528 -20.374 -53.283 1.00 0.00 C ATOM 64 C PRO A 6 -27.935 -20.939 -53.463 1.00 0.00 C ATOM 65 O PRO A 6 -28.226 -22.055 -53.034 1.00 0.00 O ATOM 66 CB PRO A 6 -25.532 -21.492 -52.934 1.00 0.00 C ATOM 67 CG PRO A 6 -24.932 -21.145 -51.603 1.00 0.00 C ATOM 68 CD PRO A 6 -25.261 -19.681 -51.318 1.00 0.00 C ATOM 0 HA PRO A 6 -26.293 -19.878 -54.225 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -26.036 -22.458 -52.890 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -24.758 -21.571 -53.697 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -25.336 -21.788 -50.821 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -23.853 -21.300 -51.617 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -25.459 -19.513 -50.259 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -24.438 -19.023 -51.597 1.00 0.00 H new ATOM 76 N LEU A 7 -28.802 -20.161 -54.102 1.00 0.00 N ATOM 77 CA LEU A 7 -30.173 -20.596 -54.341 1.00 0.00 C ATOM 78 C LEU A 7 -30.860 -19.679 -55.347 1.00 0.00 C ATOM 79 O LEU A 7 -30.215 -19.127 -56.240 1.00 0.00 O ATOM 80 CB LEU A 7 -30.958 -20.595 -53.028 1.00 0.00 C ATOM 81 CG LEU A 7 -32.066 -21.647 -53.094 1.00 0.00 C ATOM 82 CD1 LEU A 7 -31.521 -22.995 -52.618 1.00 0.00 C ATOM 83 CD2 LEU A 7 -33.227 -21.221 -52.193 1.00 0.00 C ATOM 0 H LEU A 7 -28.582 -19.232 -54.462 1.00 0.00 H new ATOM 0 HA LEU A 7 -30.147 -21.607 -54.748 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -30.290 -20.807 -52.193 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -31.388 -19.609 -52.850 1.00 0.00 H new ATOM 0 HG LEU A 7 -32.417 -21.740 -54.122 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -32.311 -23.744 -52.665 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -30.693 -23.300 -53.259 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -31.169 -22.903 -51.590 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -34.017 -21.970 -52.239 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -32.875 -21.128 -51.166 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -33.617 -20.261 -52.531 1.00 0.00 H new ATOM 95 N LYS A 8 -32.170 -19.519 -55.198 1.00 0.00 N ATOM 96 CA LYS A 8 -32.935 -18.665 -56.101 1.00 0.00 C ATOM 97 C LYS A 8 -32.751 -17.197 -55.732 1.00 0.00 C ATOM 98 O LYS A 8 -31.623 -16.724 -55.606 1.00 0.00 O ATOM 99 CB LYS A 8 -34.419 -19.030 -56.032 1.00 0.00 C ATOM 100 CG LYS A 8 -34.626 -20.439 -56.592 1.00 0.00 C ATOM 101 CD LYS A 8 -36.124 -20.718 -56.732 1.00 0.00 C ATOM 102 CE LYS A 8 -36.798 -20.584 -55.365 1.00 0.00 C ATOM 103 NZ LYS A 8 -38.005 -21.457 -55.320 1.00 0.00 N ATOM 0 H LYS A 8 -32.722 -19.966 -54.466 1.00 0.00 H new ATOM 0 HA LYS A 8 -32.570 -18.821 -57.116 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -34.768 -18.982 -55.001 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -35.008 -18.311 -56.601 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -34.136 -20.532 -57.561 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -34.168 -21.175 -55.931 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -36.570 -20.019 -57.439 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -36.282 -21.720 -57.131 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -36.102 -20.866 -54.575 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -37.079 -19.546 -55.186 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -38.464 -21.367 -54.391 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -38.671 -21.168 -56.065 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -37.724 -22.447 -55.472 1.00 0.00 H new HETATM 117 N NH2 A 9 -33.801 -16.443 -55.552 1.00 0.00 N TER 120 NH2 A 9 HETATM 121 O A2G A 10 -29.620 -20.077 -48.531 1.00 10.00 O HETATM 122 C1 A2G A 10 -29.744 -19.002 -49.435 1.00 10.00 C HETATM 123 C2 A2G A 10 -31.180 -18.477 -49.359 1.00 10.00 C HETATM 124 N2 A2G A 10 -31.370 -17.395 -50.316 1.00 10.00 N HETATM 125 C3 A2G A 10 -31.458 -17.979 -47.939 1.00 10.00 C HETATM 126 O3 A2G A 10 -32.836 -17.664 -47.809 1.00 10.00 O HETATM 127 C4 A2G A 10 -31.087 -19.071 -46.933 1.00 10.00 C HETATM 128 O4 A2G A 10 -31.997 -20.153 -47.053 1.00 10.00 O HETATM 129 C5 A2G A 10 -29.666 -19.565 -47.218 1.00 10.00 C HETATM 130 C6 A2G A 10 -29.304 -20.685 -46.241 1.00 10.00 C HETATM 131 O6 A2G A 10 -29.515 -20.238 -44.909 1.00 10.00 O HETATM 132 C7 A2G A 10 -32.201 -17.526 -51.346 1.00 10.00 C HETATM 133 O7 A2G A 10 -32.853 -18.549 -51.555 1.00 10.00 O HETATM 134 C8 A2G A 10 -32.323 -16.319 -52.270 1.00 10.00 C HETATM 0 HO4 A2G A 10 -31.614 -20.839 -47.639 1.00 10.00 H new HETATM 0 HO3 A2G A 10 -33.328 -18.461 -47.521 1.00 10.00 H new HETATM 0 HN2 A2G A 10 -30.857 -16.522 -50.194 1.00 10.00 H new HETATM 0 H8B A2G A 10 -32.682 -15.461 -51.702 1.00 10.00 H new HETATM 0 H8A A2G A 10 -31.348 -16.089 -52.698 1.00 10.00 H new HETATM 0 H8 A2G A 10 -33.027 -16.544 -53.071 1.00 10.00 H new HETATM 0 H6 A2G A 10 -28.263 -20.978 -46.377 1.00 10.00 H new HETATM 0 H5 A2G A 10 -28.963 -18.740 -47.104 1.00 10.00 H new HETATM 0 H4 A2G A 10 -31.135 -18.666 -45.922 1.00 10.00 H new HETATM 0 H3 A2G A 10 -30.862 -17.088 -47.744 1.00 10.00 H new HETATM 0 H2 A2G A 10 -31.874 -19.281 -49.604 1.00 10.00 H new HETATM 0 H15 A2G A 10 -29.285 -20.956 -44.283 1.00 10.00 H new HETATM 0 H14 A2G A 10 -29.912 -21.567 -46.441 1.00 10.00 H new