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 89:sc= 0.0805 USER MOD Single : A 10 A2G O4 : rot 96:sc= 0.0999 USER MOD Single : A 10 A2G O6 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -31.329 -8.408 -46.551 1.00 0.00 C HETATM 2 O ACE A 1 -31.008 -9.044 -47.556 1.00 0.00 O HETATM 3 CH3 ACE A 1 -32.712 -8.571 -45.930 1.00 0.00 C HETATM 0 H1 ACE A 1 -32.611 -8.925 -44.904 1.00 0.00 H new HETATM 0 H2 ACE A 1 -33.228 -7.611 -45.933 1.00 0.00 H new HETATM 0 H3 ACE A 1 -33.288 -9.294 -46.508 1.00 0.00 H new ATOM 7 N PRO A 2 -30.513 -7.572 -45.970 1.00 0.00 N ATOM 8 CA PRO A 2 -29.133 -7.309 -46.461 1.00 0.00 C ATOM 9 C PRO A 2 -28.404 -8.594 -46.843 1.00 0.00 C ATOM 10 O PRO A 2 -27.757 -8.667 -47.889 1.00 0.00 O ATOM 11 CB PRO A 2 -28.434 -6.612 -45.284 1.00 0.00 C ATOM 12 CG PRO A 2 -29.441 -6.508 -44.176 1.00 0.00 C ATOM 13 CD PRO A 2 -30.816 -6.783 -44.778 1.00 0.00 C ATOM 0 HA PRO A 2 -29.139 -6.703 -47.367 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -27.562 -7.181 -44.961 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -28.079 -5.624 -45.577 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -29.218 -7.226 -43.387 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -29.412 -5.517 -43.723 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -31.455 -7.331 -44.086 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -31.336 -5.859 -45.030 1.00 0.00 H new ATOM 21 N THR A 3 -28.514 -9.605 -45.989 1.00 0.00 N ATOM 22 CA THR A 3 -27.865 -10.885 -46.241 1.00 0.00 C ATOM 23 C THR A 3 -28.782 -11.795 -47.054 1.00 0.00 C ATOM 24 O THR A 3 -30.005 -11.709 -46.955 1.00 0.00 O ATOM 25 CB THR A 3 -27.507 -11.563 -44.917 1.00 0.00 C ATOM 26 OG1 THR A 3 -28.700 -11.892 -44.220 1.00 0.00 O ATOM 27 CG2 THR A 3 -26.662 -10.613 -44.067 1.00 0.00 C ATOM 0 H THR A 3 -29.045 -9.563 -45.119 1.00 0.00 H new ATOM 0 HA THR A 3 -26.953 -10.704 -46.809 1.00 0.00 H new ATOM 0 HB THR A 3 -26.938 -12.471 -45.115 1.00 0.00 H new ATOM 0 HG1 THR A 3 -28.474 -12.328 -43.372 1.00 0.00 H new ATOM 0 HG21 THR A 3 -26.408 -11.097 -43.124 1.00 0.00 H new ATOM 0 HG22 THR A 3 -25.747 -10.361 -44.604 1.00 0.00 H new ATOM 0 HG23 THR A 3 -27.228 -9.703 -43.867 1.00 0.00 H new ATOM 35 N THR A 4 -28.177 -12.662 -47.859 1.00 0.00 N ATOM 36 CA THR A 4 -28.940 -13.586 -48.690 1.00 0.00 C ATOM 37 C THR A 4 -28.157 -14.872 -48.936 1.00 0.00 C ATOM 38 O THR A 4 -27.068 -15.057 -48.393 1.00 0.00 O ATOM 39 CB THR A 4 -29.274 -12.928 -50.031 1.00 0.00 C ATOM 40 OG1 THR A 4 -28.567 -11.700 -50.143 1.00 0.00 O ATOM 41 CG2 THR A 4 -30.779 -12.662 -50.109 1.00 0.00 C ATOM 0 H THR A 4 -27.165 -12.744 -47.954 1.00 0.00 H new ATOM 0 HA THR A 4 -29.862 -13.834 -48.164 1.00 0.00 H new ATOM 0 HB THR A 4 -28.982 -13.591 -50.845 1.00 0.00 H new ATOM 0 HG1 THR A 4 -28.778 -11.278 -51.002 1.00 0.00 H new ATOM 0 HG21 THR A 4 -31.017 -12.193 -51.064 1.00 0.00 H new ATOM 0 HG22 THR A 4 -31.320 -13.604 -50.023 1.00 0.00 H new ATOM 0 HG23 THR A 4 -31.074 -11.999 -49.296 1.00 0.00 H new ATOM 49 N THR A 5 -28.713 -15.755 -49.760 1.00 0.00 N ATOM 50 CA THR A 5 -28.046 -17.017 -50.066 1.00 0.00 C ATOM 51 C THR A 5 -28.352 -17.469 -51.491 1.00 0.00 C ATOM 52 O THR A 5 -29.372 -17.090 -52.067 1.00 0.00 O ATOM 53 CB THR A 5 -28.502 -18.101 -49.086 1.00 0.00 C ATOM 54 OG1 THR A 5 -29.913 -18.156 -49.095 1.00 0.00 O ATOM 55 CG2 THR A 5 -28.039 -17.744 -47.682 1.00 0.00 C ATOM 0 H THR A 5 -29.612 -15.623 -50.223 1.00 0.00 H new ATOM 0 HA THR A 5 -26.972 -16.860 -49.971 1.00 0.00 H new ATOM 0 HB THR A 5 -28.080 -19.062 -49.380 1.00 0.00 H new ATOM 0 HG21 THR A 5 -28.364 -18.516 -46.984 1.00 0.00 H new ATOM 0 HG22 THR A 5 -26.951 -17.673 -47.664 1.00 0.00 H new ATOM 0 HG23 THR A 5 -28.469 -16.786 -47.389 1.00 0.00 H new ATOM 62 N PRO A 6 -27.485 -18.256 -52.065 1.00 0.00 N ATOM 63 CA PRO A 6 -27.648 -18.765 -53.455 1.00 0.00 C ATOM 64 C PRO A 6 -29.057 -19.291 -53.719 1.00 0.00 C ATOM 65 O PRO A 6 -29.427 -20.362 -53.240 1.00 0.00 O ATOM 66 CB PRO A 6 -26.618 -19.895 -53.579 1.00 0.00 C ATOM 67 CG PRO A 6 -25.909 -19.996 -52.261 1.00 0.00 C ATOM 68 CD PRO A 6 -26.251 -18.747 -51.451 1.00 0.00 C ATOM 0 HA PRO A 6 -27.496 -17.970 -54.185 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -27.108 -20.837 -53.825 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -25.911 -19.684 -54.381 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -26.220 -20.894 -51.728 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -24.832 -20.071 -52.411 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -26.396 -18.982 -50.396 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -25.455 -18.005 -51.506 1.00 0.00 H new ATOM 76 N LEU A 7 -29.834 -18.538 -54.491 1.00 0.00 N ATOM 77 CA LEU A 7 -31.197 -18.951 -54.810 1.00 0.00 C ATOM 78 C LEU A 7 -31.175 -20.119 -55.791 1.00 0.00 C ATOM 79 O LEU A 7 -30.159 -20.391 -56.428 1.00 0.00 O ATOM 80 CB LEU A 7 -31.971 -17.782 -55.421 1.00 0.00 C ATOM 81 CG LEU A 7 -31.368 -17.418 -56.777 1.00 0.00 C ATOM 82 CD1 LEU A 7 -32.289 -17.911 -57.896 1.00 0.00 C ATOM 83 CD2 LEU A 7 -31.218 -15.898 -56.876 1.00 0.00 C ATOM 0 H LEU A 7 -29.549 -17.650 -54.903 1.00 0.00 H new ATOM 0 HA LEU A 7 -31.691 -19.265 -53.890 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -33.021 -18.050 -55.539 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -31.935 -16.921 -54.753 1.00 0.00 H new ATOM 0 HG LEU A 7 -30.390 -17.889 -56.877 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -31.858 -17.651 -58.863 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -32.399 -18.993 -57.827 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -33.267 -17.440 -57.796 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -30.788 -15.637 -57.843 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -32.197 -15.429 -56.776 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -30.563 -15.544 -56.080 1.00 0.00 H new ATOM 95 N LYS A 8 -32.307 -20.808 -55.901 1.00 0.00 N ATOM 96 CA LYS A 8 -32.412 -21.949 -56.803 1.00 0.00 C ATOM 97 C LYS A 8 -32.603 -21.478 -58.240 1.00 0.00 C ATOM 98 O LYS A 8 -31.683 -21.569 -59.052 1.00 0.00 O ATOM 99 CB LYS A 8 -33.591 -22.835 -56.393 1.00 0.00 C ATOM 100 CG LYS A 8 -33.088 -24.249 -56.094 1.00 0.00 C ATOM 101 CD LYS A 8 -34.256 -25.119 -55.627 1.00 0.00 C ATOM 102 CE LYS A 8 -34.321 -25.110 -54.098 1.00 0.00 C ATOM 103 NZ LYS A 8 -35.483 -25.925 -53.646 1.00 0.00 N ATOM 0 H LYS A 8 -33.159 -20.598 -55.381 1.00 0.00 H new ATOM 0 HA LYS A 8 -31.488 -22.524 -56.740 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -34.083 -22.419 -55.514 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -34.333 -22.863 -57.191 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -32.633 -24.681 -56.986 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -32.315 -24.217 -55.326 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -35.191 -24.745 -56.043 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -34.131 -26.139 -55.990 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -33.397 -25.512 -53.682 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -34.417 -24.087 -53.733 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -35.528 -25.919 -52.607 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -36.361 -25.523 -54.033 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -35.373 -26.903 -53.982 1.00 0.00 H new HETATM 117 N NH2 A 9 -33.756 -20.989 -58.610 1.00 0.00 N TER 120 NH2 A 9 HETATM 121 O A2G A 10 -29.874 -20.514 -49.167 1.00 10.00 O HETATM 122 C1 A2G A 10 -30.351 -19.327 -49.769 1.00 10.00 C HETATM 123 C2 A2G A 10 -31.889 -19.368 -49.787 1.00 10.00 C HETATM 124 N2 A2G A 10 -32.416 -18.150 -50.390 1.00 10.00 N HETATM 125 C3 A2G A 10 -32.438 -19.530 -48.367 1.00 10.00 C HETATM 126 O3 A2G A 10 -33.831 -19.797 -48.427 1.00 10.00 O HETATM 127 C4 A2G A 10 -31.729 -20.692 -47.664 1.00 10.00 C HETATM 128 O4 A2G A 10 -32.130 -21.919 -48.257 1.00 10.00 O HETATM 129 C5 A2G A 10 -30.215 -20.530 -47.800 1.00 10.00 C HETATM 130 C6 A2G A 10 -29.512 -21.718 -47.141 1.00 10.00 C HETATM 131 O6 A2G A 10 -29.828 -21.751 -45.757 1.00 10.00 O HETATM 132 C7 A2G A 10 -33.228 -18.202 -51.440 1.00 10.00 C HETATM 133 O7 A2G A 10 -33.578 -19.261 -51.963 1.00 10.00 O HETATM 134 C8 A2G A 10 -33.729 -16.865 -51.974 1.00 10.00 C HETATM 0 HO4 A2G A 10 -31.469 -22.189 -48.928 1.00 10.00 H new HETATM 0 HO3 A2G A 10 -33.976 -20.764 -48.495 1.00 10.00 H new HETATM 0 HN2 A2G A 10 -32.157 -17.244 -50.000 1.00 10.00 H new HETATM 0 H8B A2G A 10 -34.284 -16.346 -51.192 1.00 10.00 H new HETATM 0 H8A A2G A 10 -32.880 -16.255 -52.282 1.00 10.00 H new HETATM 0 H8 A2G A 10 -34.382 -17.037 -52.830 1.00 10.00 H new HETATM 0 H6 A2G A 10 -28.434 -21.636 -47.276 1.00 10.00 H new HETATM 0 H5 A2G A 10 -29.907 -19.601 -47.320 1.00 10.00 H new HETATM 0 H4 A2G A 10 -31.997 -20.693 -46.608 1.00 10.00 H new HETATM 0 H3 A2G A 10 -32.263 -18.611 -47.808 1.00 10.00 H new HETATM 0 H2 A2G A 10 -32.205 -20.225 -50.382 1.00 10.00 H new HETATM 0 H15 A2G A 10 -29.378 -22.514 -45.337 1.00 10.00 H new HETATM 0 H14 A2G A 10 -29.823 -22.648 -47.618 1.00 10.00 H new