USER MOD reduce.3.24.130724 H: found=0, std=0, add=86, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 90 hydrogens (33 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= 0.0108 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 A2G O3 : rot 87:sc= 0.055 USER MOD Single : A 10 A2G O4 : rot 133:sc= 0.824 USER MOD Single : A 10 A2G O6 : rot 30:sc= 0.982 USER MOD Single : A 11 A2G O3 : rot 91:sc= 0.0531 USER MOD Single : A 11 A2G O4 : rot 90:sc= 0.077 USER MOD Single : A 11 A2G O6 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -23.028 -7.627 -34.776 1.00 0.00 C HETATM 2 O ACE A 1 -22.343 -6.734 -35.273 1.00 0.00 O HETATM 3 CH3 ACE A 1 -22.438 -8.591 -33.752 1.00 0.00 C HETATM 0 H1 ACE A 1 -22.991 -8.511 -32.816 1.00 0.00 H new HETATM 0 H2 ACE A 1 -22.509 -9.611 -34.129 1.00 0.00 H new HETATM 0 H3 ACE A 1 -21.391 -8.341 -33.578 1.00 0.00 H new ATOM 7 N PRO A 2 -24.283 -7.796 -35.095 1.00 0.00 N ATOM 8 CA PRO A 2 -24.993 -6.935 -36.078 1.00 0.00 C ATOM 9 C PRO A 2 -24.692 -5.453 -35.863 1.00 0.00 C ATOM 10 O PRO A 2 -24.080 -4.806 -36.711 1.00 0.00 O ATOM 11 CB PRO A 2 -26.483 -7.229 -35.841 1.00 0.00 C ATOM 12 CG PRO A 2 -26.560 -8.239 -34.734 1.00 0.00 C ATOM 13 CD PRO A 2 -25.163 -8.829 -34.552 1.00 0.00 C ATOM 0 HA PRO A 2 -24.678 -7.149 -37.099 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -27.017 -6.318 -35.570 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -26.949 -7.614 -36.748 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -26.901 -7.771 -33.811 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -27.278 -9.022 -34.979 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -24.946 -9.030 -33.503 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -25.053 -9.772 -35.087 1.00 0.00 H new ATOM 21 N THR A 3 -25.127 -4.927 -34.723 1.00 0.00 N ATOM 22 CA THR A 3 -24.899 -3.521 -34.407 1.00 0.00 C ATOM 23 C THR A 3 -23.595 -3.352 -33.632 1.00 0.00 C ATOM 24 O THR A 3 -23.221 -4.209 -32.833 1.00 0.00 O ATOM 25 CB THR A 3 -26.063 -2.976 -33.577 1.00 0.00 C ATOM 26 OG1 THR A 3 -26.282 -3.825 -32.458 1.00 0.00 O ATOM 27 CG2 THR A 3 -27.327 -2.926 -34.436 1.00 0.00 C ATOM 0 H THR A 3 -25.635 -5.447 -34.008 1.00 0.00 H new ATOM 0 HA THR A 3 -24.829 -2.964 -35.341 1.00 0.00 H new ATOM 0 HB THR A 3 -25.823 -1.971 -33.231 1.00 0.00 H new ATOM 0 HG1 THR A 3 -27.026 -3.477 -31.924 1.00 0.00 H new ATOM 0 HG21 THR A 3 -28.155 -2.538 -33.843 1.00 0.00 H new ATOM 0 HG22 THR A 3 -27.158 -2.275 -35.294 1.00 0.00 H new ATOM 0 HG23 THR A 3 -27.570 -3.930 -34.784 1.00 0.00 H new ATOM 35 N THR A 4 -22.909 -2.240 -33.876 1.00 0.00 N ATOM 36 CA THR A 4 -21.648 -1.968 -33.196 1.00 0.00 C ATOM 37 C THR A 4 -21.563 -0.500 -32.790 1.00 0.00 C ATOM 38 O THR A 4 -22.363 0.324 -33.235 1.00 0.00 O ATOM 39 CB THR A 4 -20.473 -2.315 -34.113 1.00 0.00 C ATOM 40 OG1 THR A 4 -20.547 -1.501 -35.264 1.00 0.00 O ATOM 41 CG2 THR A 4 -20.563 -3.781 -34.539 1.00 0.00 C ATOM 0 H THR A 4 -23.202 -1.518 -34.534 1.00 0.00 H new ATOM 0 HA THR A 4 -21.602 -2.585 -32.298 1.00 0.00 H new ATOM 0 HB THR A 4 -19.534 -2.149 -33.585 1.00 0.00 H new ATOM 0 HG21 THR A 4 -19.724 -4.022 -35.192 1.00 0.00 H new ATOM 0 HG22 THR A 4 -20.531 -4.419 -33.656 1.00 0.00 H new ATOM 0 HG23 THR A 4 -21.498 -3.948 -35.074 1.00 0.00 H new ATOM 48 N THR A 5 -20.590 -0.179 -31.944 1.00 0.00 N ATOM 49 CA THR A 5 -20.413 1.192 -31.483 1.00 0.00 C ATOM 50 C THR A 5 -19.374 1.914 -32.335 1.00 0.00 C ATOM 51 O THR A 5 -18.497 1.286 -32.929 1.00 0.00 O ATOM 52 CB THR A 5 -19.969 1.198 -30.018 1.00 0.00 C ATOM 53 OG1 THR A 5 -19.292 -0.010 -29.748 1.00 0.00 O ATOM 54 CG2 THR A 5 -21.193 1.294 -29.106 1.00 0.00 C ATOM 0 H THR A 5 -19.916 -0.845 -31.566 1.00 0.00 H new ATOM 0 HA THR A 5 -21.366 1.712 -31.575 1.00 0.00 H new ATOM 0 HB THR A 5 -19.316 2.051 -29.837 1.00 0.00 H new ATOM 0 HG21 THR A 5 -20.871 1.298 -28.065 1.00 0.00 H new ATOM 0 HG22 THR A 5 -21.736 2.214 -29.321 1.00 0.00 H new ATOM 0 HG23 THR A 5 -21.845 0.438 -29.281 1.00 0.00 H new ATOM 61 N PRO A 6 -19.460 3.215 -32.400 1.00 0.00 N ATOM 62 CA PRO A 6 -18.524 4.051 -33.198 1.00 0.00 C ATOM 63 C PRO A 6 -17.072 3.622 -33.008 1.00 0.00 C ATOM 64 O PRO A 6 -16.430 3.986 -32.023 1.00 0.00 O ATOM 65 CB PRO A 6 -18.743 5.479 -32.676 1.00 0.00 C ATOM 66 CG PRO A 6 -19.790 5.398 -31.603 1.00 0.00 C ATOM 67 CD PRO A 6 -20.463 4.032 -31.719 1.00 0.00 C ATOM 0 HA PRO A 6 -18.716 3.959 -34.267 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -17.815 5.891 -32.279 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -19.066 6.139 -33.481 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -19.340 5.521 -30.618 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -20.522 6.197 -31.721 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -20.716 3.624 -30.740 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -21.390 4.088 -32.290 1.00 0.00 H new ATOM 75 N LEU A 7 -16.559 2.846 -33.958 1.00 0.00 N ATOM 76 CA LEU A 7 -15.182 2.372 -33.884 1.00 0.00 C ATOM 77 C LEU A 7 -14.731 2.260 -32.431 1.00 0.00 C ATOM 78 O LEU A 7 -15.512 1.881 -31.557 1.00 0.00 O ATOM 79 CB LEU A 7 -14.258 3.335 -34.633 1.00 0.00 C ATOM 80 CG LEU A 7 -12.993 2.593 -35.069 1.00 0.00 C ATOM 81 CD1 LEU A 7 -13.186 2.041 -36.483 1.00 0.00 C ATOM 82 CD2 LEU A 7 -11.807 3.559 -35.058 1.00 0.00 C ATOM 0 H LEU A 7 -17.072 2.534 -34.782 1.00 0.00 H new ATOM 0 HA LEU A 7 -15.132 1.386 -34.346 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -14.771 3.744 -35.504 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -13.996 4.177 -33.992 1.00 0.00 H new ATOM 0 HG LEU A 7 -12.800 1.770 -34.381 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -12.285 1.512 -36.793 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -14.032 1.353 -36.493 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -13.379 2.864 -37.171 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -10.905 3.031 -35.368 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -12.001 4.382 -35.746 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -11.668 3.953 -34.051 1.00 0.00 H new ATOM 94 N LYS A 8 -13.469 2.590 -32.180 1.00 0.00 N ATOM 95 CA LYS A 8 -12.925 2.523 -30.829 1.00 0.00 C ATOM 96 C LYS A 8 -13.346 3.746 -30.021 1.00 0.00 C ATOM 97 O LYS A 8 -14.514 4.134 -30.042 1.00 0.00 O ATOM 98 CB LYS A 8 -11.399 2.444 -30.883 1.00 0.00 C ATOM 99 CG LYS A 8 -10.978 1.175 -31.628 1.00 0.00 C ATOM 100 CD LYS A 8 -9.469 0.973 -31.481 1.00 0.00 C ATOM 101 CE LYS A 8 -8.734 2.193 -32.037 1.00 0.00 C ATOM 102 NZ LYS A 8 -7.372 1.790 -32.488 1.00 0.00 N ATOM 0 H LYS A 8 -12.807 2.905 -32.889 1.00 0.00 H new ATOM 0 HA LYS A 8 -13.317 1.629 -30.344 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -10.997 3.324 -31.386 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -10.989 2.438 -29.873 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -11.512 0.312 -31.229 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -11.244 1.254 -32.682 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -9.212 0.827 -30.432 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -9.158 0.074 -32.014 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -9.293 2.619 -32.870 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -8.661 2.967 -31.273 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -6.872 2.620 -32.866 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -6.840 1.403 -31.683 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -7.452 1.066 -33.230 1.00 0.00 H new HETATM 116 N NH2 A 9 -12.458 4.380 -29.304 1.00 0.00 N TER 119 NH2 A 9 HETATM 120 O A2G A 10 -18.301 -1.599 -35.895 1.00 0.00 O HETATM 121 C1 A2G A 10 -19.361 -0.767 -35.481 1.00 0.00 C HETATM 122 C2 A2G A 10 -19.628 0.254 -36.589 1.00 0.00 C HETATM 123 N2 A2G A 10 -20.717 1.142 -36.201 1.00 0.00 N HETATM 124 C3 A2G A 10 -19.987 -0.487 -37.879 1.00 0.00 C HETATM 125 O3 A2G A 10 -20.110 0.445 -38.943 1.00 0.00 O HETATM 126 C4 A2G A 10 -18.887 -1.497 -38.210 1.00 0.00 C HETATM 127 O4 A2G A 10 -17.689 -0.804 -38.529 1.00 0.00 O HETATM 128 C5 A2G A 10 -18.645 -2.404 -37.000 1.00 0.00 C HETATM 129 C6 A2G A 10 -17.485 -3.357 -37.294 1.00 0.00 C HETATM 130 O6 A2G A 10 -16.253 -2.670 -37.129 1.00 0.00 O HETATM 131 C7 A2G A 10 -20.531 2.455 -36.103 1.00 0.00 C HETATM 132 O7 A2G A 10 -19.449 2.997 -36.328 1.00 0.00 O HETATM 133 C8 A2G A 10 -21.737 3.274 -35.658 1.00 0.00 C HETATM 0 HO4 A2G A 10 -16.940 -1.204 -38.040 1.00 0.00 H new HETATM 0 HO3 A2G A 10 -19.232 0.591 -39.353 1.00 0.00 H new HETATM 0 HN2 A2G A 10 -21.637 0.750 -36.001 1.00 0.00 H new HETATM 0 H8B A2G A 10 -22.552 3.138 -36.369 1.00 0.00 H new HETATM 0 H8A A2G A 10 -22.058 2.942 -34.671 1.00 0.00 H new HETATM 0 H8 A2G A 10 -21.465 4.329 -35.615 1.00 0.00 H new HETATM 0 H6 A2G A 10 -17.565 -3.742 -38.311 1.00 0.00 H new HETATM 0 H5 A2G A 10 -19.546 -2.980 -36.788 1.00 0.00 H new HETATM 0 H4 A2G A 10 -19.195 -2.103 -39.062 1.00 0.00 H new HETATM 0 H3 A2G A 10 -20.933 -1.011 -37.745 1.00 0.00 H new HETATM 0 H2 A2G A 10 -18.733 0.855 -36.752 1.00 0.00 H new HETATM 0 H15 A2G A 10 -16.357 -1.971 -36.450 1.00 0.00 H new HETATM 0 H14 A2G A 10 -17.527 -4.216 -36.624 1.00 0.00 H new HETATM 148 O A2G A 11 -18.782 0.245 -27.485 1.00 0.00 O HETATM 149 C1 A2G A 11 -18.267 0.148 -28.794 1.00 0.00 C HETATM 150 C2 A2G A 11 -17.358 -1.081 -28.861 1.00 0.00 C HETATM 151 N2 A2G A 11 -16.795 -1.218 -30.199 1.00 0.00 N HETATM 152 C3 A2G A 11 -18.171 -2.327 -28.502 1.00 0.00 C HETATM 153 O3 A2G A 11 -17.309 -3.452 -28.434 1.00 0.00 O HETATM 154 C4 A2G A 11 -18.847 -2.120 -27.144 1.00 0.00 C HETATM 155 O4 A2G A 11 -17.857 -2.047 -26.129 1.00 0.00 O HETATM 156 C5 A2G A 11 -19.651 -0.818 -27.167 1.00 0.00 C HETATM 157 C6 A2G A 11 -20.256 -0.561 -25.786 1.00 0.00 C HETATM 158 O6 A2G A 11 -21.622 -0.195 -25.928 1.00 0.00 O HETATM 159 C7 A2G A 11 -15.490 -1.097 -30.412 1.00 0.00 C HETATM 160 O7 A2G A 11 -14.682 -0.865 -29.511 1.00 0.00 O HETATM 161 C8 A2G A 11 -15.022 -1.276 -31.852 1.00 0.00 C HETATM 0 HO4 A2G A 11 -17.582 -1.114 -26.007 1.00 0.00 H new HETATM 0 HO3 A2G A 11 -16.982 -3.559 -27.516 1.00 0.00 H new HETATM 0 HN2 A2G A 11 -17.415 -1.410 -30.986 1.00 0.00 H new HETATM 0 H8B A2G A 11 -15.292 -2.273 -32.201 1.00 0.00 H new HETATM 0 H8A A2G A 11 -15.500 -0.528 -32.485 1.00 0.00 H new HETATM 0 H8 A2G A 11 -13.940 -1.155 -31.901 1.00 0.00 H new HETATM 0 H6 A2G A 11 -19.707 0.232 -25.278 1.00 0.00 H new HETATM 0 H5 A2G A 11 -20.448 -0.894 -27.906 1.00 0.00 H new HETATM 0 H4 A2G A 11 -19.516 -2.956 -26.940 1.00 0.00 H new HETATM 0 H3 A2G A 11 -18.931 -2.497 -29.265 1.00 0.00 H new HETATM 0 H2 A2G A 11 -16.538 -0.965 -28.152 1.00 0.00 H new HETATM 0 H15 A2G A 11 -22.011 -0.032 -25.043 1.00 0.00 H new HETATM 0 H14 A2G A 11 -20.170 -1.454 -25.168 1.00 0.00 H new