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 -1:sc= 0.839 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 159:sc= -0.135 (180deg=-0.89) USER MOD Single : A 10 A2G O3 : rot 85:sc= 0.0698 USER MOD Single : A 10 A2G O4 : rot 88:sc= 0.102 USER MOD Single : A 10 A2G O6 : rot 180:sc= -0.0234 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -27.522 -11.271 -48.068 1.00 0.00 C HETATM 2 O ACE A 1 -28.032 -12.164 -47.392 1.00 0.00 O HETATM 3 CH3 ACE A 1 -27.001 -11.553 -49.474 1.00 0.00 C HETATM 0 H1 ACE A 1 -27.532 -10.927 -50.191 1.00 0.00 H new HETATM 0 H2 ACE A 1 -25.935 -11.331 -49.518 1.00 0.00 H new HETATM 0 H3 ACE A 1 -27.163 -12.603 -49.718 1.00 0.00 H new ATOM 7 N PRO A 2 -27.402 -10.049 -47.626 1.00 0.00 N ATOM 8 CA PRO A 2 -27.862 -9.626 -46.277 1.00 0.00 C ATOM 9 C PRO A 2 -29.246 -10.179 -45.947 1.00 0.00 C ATOM 10 O PRO A 2 -29.689 -10.126 -44.799 1.00 0.00 O ATOM 11 CB PRO A 2 -27.890 -8.091 -46.344 1.00 0.00 C ATOM 12 CG PRO A 2 -27.449 -7.704 -47.726 1.00 0.00 C ATOM 13 CD PRO A 2 -26.811 -8.935 -48.366 1.00 0.00 C ATOM 0 HA PRO A 2 -27.205 -10.002 -45.493 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -28.892 -7.714 -46.139 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -27.228 -7.660 -45.593 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -28.298 -7.361 -48.317 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -26.736 -6.881 -47.684 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -27.036 -8.996 -49.431 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -25.725 -8.920 -48.270 1.00 0.00 H new ATOM 21 N THR A 3 -29.925 -10.707 -46.960 1.00 0.00 N ATOM 22 CA THR A 3 -31.257 -11.266 -46.765 1.00 0.00 C ATOM 23 C THR A 3 -31.527 -12.375 -47.778 1.00 0.00 C ATOM 24 O THR A 3 -32.673 -12.775 -47.984 1.00 0.00 O ATOM 25 CB THR A 3 -32.312 -10.167 -46.915 1.00 0.00 C ATOM 26 OG1 THR A 3 -33.586 -10.762 -47.116 1.00 0.00 O ATOM 27 CG2 THR A 3 -31.964 -9.284 -48.113 1.00 0.00 C ATOM 0 H THR A 3 -29.578 -10.759 -47.918 1.00 0.00 H new ATOM 0 HA THR A 3 -31.310 -11.686 -45.761 1.00 0.00 H new ATOM 0 HB THR A 3 -32.334 -9.557 -46.012 1.00 0.00 H new ATOM 0 HG1 THR A 3 -33.492 -11.737 -47.134 1.00 0.00 H new ATOM 0 HG21 THR A 3 -32.716 -8.502 -48.219 1.00 0.00 H new ATOM 0 HG22 THR A 3 -30.986 -8.829 -47.957 1.00 0.00 H new ATOM 0 HG23 THR A 3 -31.942 -9.891 -49.018 1.00 0.00 H new ATOM 35 N THR A 4 -30.464 -12.865 -48.407 1.00 0.00 N ATOM 36 CA THR A 4 -30.598 -13.928 -49.397 1.00 0.00 C ATOM 37 C THR A 4 -29.338 -14.788 -49.435 1.00 0.00 C ATOM 38 O THR A 4 -28.298 -14.405 -48.899 1.00 0.00 O ATOM 39 CB THR A 4 -30.849 -13.325 -50.780 1.00 0.00 C ATOM 40 OG1 THR A 4 -30.423 -11.968 -50.787 1.00 0.00 O ATOM 41 CG2 THR A 4 -32.341 -13.396 -51.108 1.00 0.00 C ATOM 0 H THR A 4 -29.508 -12.547 -48.251 1.00 0.00 H new ATOM 0 HA THR A 4 -31.444 -14.556 -49.116 1.00 0.00 H new ATOM 0 HB THR A 4 -30.289 -13.886 -51.528 1.00 0.00 H new ATOM 0 HG1 THR A 4 -30.581 -11.580 -51.673 1.00 0.00 H new ATOM 0 HG21 THR A 4 -32.518 -12.966 -52.094 1.00 0.00 H new ATOM 0 HG22 THR A 4 -32.666 -14.437 -51.103 1.00 0.00 H new ATOM 0 HG23 THR A 4 -32.905 -12.836 -50.362 1.00 0.00 H new ATOM 49 N THR A 5 -29.439 -15.950 -50.071 1.00 0.00 N ATOM 50 CA THR A 5 -28.301 -16.855 -50.173 1.00 0.00 C ATOM 51 C THR A 5 -28.369 -17.658 -51.468 1.00 0.00 C ATOM 52 O THR A 5 -29.437 -17.814 -52.059 1.00 0.00 O ATOM 53 CB THR A 5 -28.285 -17.811 -48.977 1.00 0.00 C ATOM 54 OG1 THR A 5 -29.594 -17.905 -48.459 1.00 0.00 O ATOM 55 CG2 THR A 5 -27.361 -17.264 -47.888 1.00 0.00 C ATOM 0 H THR A 5 -30.291 -16.285 -50.521 1.00 0.00 H new ATOM 0 HA THR A 5 -27.387 -16.261 -50.175 1.00 0.00 H new ATOM 0 HB THR A 5 -27.928 -18.790 -49.296 1.00 0.00 H new ATOM 0 HG21 THR A 5 -27.354 -17.948 -47.040 1.00 0.00 H new ATOM 0 HG22 THR A 5 -26.350 -17.166 -48.284 1.00 0.00 H new ATOM 0 HG23 THR A 5 -27.720 -16.287 -47.563 1.00 0.00 H new ATOM 62 N PRO A 6 -27.251 -18.166 -51.910 1.00 0.00 N ATOM 63 CA PRO A 6 -27.160 -18.953 -53.169 1.00 0.00 C ATOM 64 C PRO A 6 -28.291 -19.970 -53.290 1.00 0.00 C ATOM 65 O PRO A 6 -28.058 -21.178 -53.266 1.00 0.00 O ATOM 66 CB PRO A 6 -25.797 -19.661 -53.081 1.00 0.00 C ATOM 67 CG PRO A 6 -25.174 -19.252 -51.778 1.00 0.00 C ATOM 68 CD PRO A 6 -25.948 -18.043 -51.257 1.00 0.00 C ATOM 0 HA PRO A 6 -27.249 -18.315 -54.048 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -25.921 -20.743 -53.127 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -25.160 -19.377 -53.919 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -25.214 -20.071 -51.060 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -24.122 -19.002 -51.918 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -26.040 -18.062 -50.171 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -25.454 -17.107 -51.519 1.00 0.00 H new ATOM 76 N LEU A 7 -29.517 -19.471 -53.419 1.00 0.00 N ATOM 77 CA LEU A 7 -30.676 -20.346 -53.558 1.00 0.00 C ATOM 78 C LEU A 7 -30.734 -20.941 -54.962 1.00 0.00 C ATOM 79 O LEU A 7 -30.087 -21.949 -55.245 1.00 0.00 O ATOM 80 CB LEU A 7 -31.959 -19.560 -53.281 1.00 0.00 C ATOM 81 CG LEU A 7 -33.164 -20.496 -53.388 1.00 0.00 C ATOM 82 CD1 LEU A 7 -33.129 -21.506 -52.239 1.00 0.00 C ATOM 83 CD2 LEU A 7 -34.453 -19.676 -53.305 1.00 0.00 C ATOM 0 H LEU A 7 -29.732 -18.474 -53.430 1.00 0.00 H new ATOM 0 HA LEU A 7 -30.584 -21.157 -52.836 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -31.918 -19.115 -52.287 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -32.057 -18.741 -53.993 1.00 0.00 H new ATOM 0 HG LEU A 7 -33.129 -21.026 -54.340 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -33.988 -22.173 -52.315 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -32.210 -22.089 -52.295 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -33.165 -20.976 -51.287 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -35.313 -20.341 -53.381 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -34.487 -19.147 -52.353 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -34.479 -18.955 -54.122 1.00 0.00 H new ATOM 95 N LYS A 8 -31.512 -20.310 -55.834 1.00 0.00 N ATOM 96 CA LYS A 8 -31.646 -20.787 -57.206 1.00 0.00 C ATOM 97 C LYS A 8 -30.439 -20.367 -58.038 1.00 0.00 C ATOM 98 O LYS A 8 -30.590 -19.686 -59.053 1.00 0.00 O ATOM 99 CB LYS A 8 -32.922 -20.221 -57.833 1.00 0.00 C ATOM 100 CG LYS A 8 -33.069 -18.747 -57.451 1.00 0.00 C ATOM 101 CD LYS A 8 -33.864 -18.014 -58.535 1.00 0.00 C ATOM 102 CE LYS A 8 -35.239 -18.666 -58.688 1.00 0.00 C ATOM 103 NZ LYS A 8 -35.884 -18.783 -57.350 1.00 0.00 N ATOM 0 H LYS A 8 -32.055 -19.474 -55.619 1.00 0.00 H new ATOM 0 HA LYS A 8 -31.701 -21.875 -57.189 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -32.884 -20.324 -58.917 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -33.789 -20.785 -57.490 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -33.577 -18.658 -56.491 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -32.086 -18.291 -57.335 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -33.976 -16.962 -58.271 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -33.326 -18.049 -59.482 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -35.864 -18.071 -59.354 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -35.138 -19.652 -59.142 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -36.913 -18.882 -57.468 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -35.510 -19.619 -56.856 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -35.680 -17.930 -56.791 1.00 0.00 H new HETATM 117 N NH2 A 9 -29.243 -20.734 -57.668 1.00 0.00 N TER 120 NH2 A 9 HETATM 121 O A2G A 10 -29.479 -20.190 -47.994 1.00 10.00 O HETATM 122 C1 A2G A 10 -30.104 -19.185 -48.761 1.00 10.00 C HETATM 123 C2 A2G A 10 -31.598 -19.194 -48.436 1.00 10.00 C HETATM 124 N2 A2G A 10 -32.294 -18.203 -49.246 1.00 10.00 N HETATM 125 C3 A2G A 10 -31.789 -18.886 -46.949 1.00 10.00 C HETATM 126 O3 A2G A 10 -33.152 -19.074 -46.597 1.00 10.00 O HETATM 127 C4 A2G A 10 -30.914 -19.827 -46.118 1.00 10.00 C HETATM 128 O4 A2G A 10 -31.416 -21.151 -46.216 1.00 10.00 O HETATM 129 C5 A2G A 10 -29.478 -19.785 -46.643 1.00 10.00 C HETATM 130 C6 A2G A 10 -28.606 -20.754 -45.842 1.00 10.00 C HETATM 131 O6 A2G A 10 -28.743 -20.479 -44.456 1.00 10.00 O HETATM 132 C7 A2G A 10 -33.223 -18.563 -50.125 1.00 10.00 C HETATM 133 O7 A2G A 10 -33.550 -19.735 -50.312 1.00 10.00 O HETATM 134 C8 A2G A 10 -33.939 -17.429 -50.852 1.00 10.00 C HETATM 0 HO4 A2G A 10 -31.019 -21.595 -46.995 1.00 10.00 H new HETATM 0 HO3 A2G A 10 -33.308 -20.018 -46.385 1.00 10.00 H new HETATM 0 HN2 A2G A 10 -32.064 -17.215 -49.136 1.00 10.00 H new HETATM 0 H8B A2G A 10 -34.444 -16.793 -50.125 1.00 10.00 H new HETATM 0 H8A A2G A 10 -33.212 -16.838 -51.409 1.00 10.00 H new HETATM 0 H8 A2G A 10 -34.673 -17.845 -51.542 1.00 10.00 H new HETATM 0 H6 A2G A 10 -27.563 -20.654 -46.142 1.00 10.00 H new HETATM 0 H5 A2G A 10 -29.084 -18.774 -46.546 1.00 10.00 H new HETATM 0 H4 A2G A 10 -30.929 -19.510 -45.075 1.00 10.00 H new HETATM 0 H3 A2G A 10 -31.502 -17.853 -46.752 1.00 10.00 H new HETATM 0 H2 A2G A 10 -32.013 -20.177 -48.661 1.00 10.00 H new HETATM 0 H15 A2G A 10 -28.186 -21.101 -43.943 1.00 10.00 H new HETATM 0 H14 A2G A 10 -28.901 -21.782 -46.050 1.00 10.00 H new