USER MOD reduce.3.24.130724 H: found=0, std=0, add=86, rem=0, adj=8 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 USER MOD Single : A 8 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0551) USER MOD Single : A 10 A2G O3 : rot 92:sc= 0.0533 USER MOD Single : A 10 A2G O4 : rot 135:sc= 1.03 USER MOD Single : A 10 A2G O6 : rot 180:sc= 0.83 USER MOD Single : A 11 A2G O3 : rot 87:sc= 0.0508 USER MOD Single : A 11 A2G O4 : rot 93:sc= 0.0744 USER MOD Single : A 11 A2G O6 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -25.061 -7.627 -35.078 1.00 0.00 C HETATM 2 O ACE A 1 -24.252 -7.524 -36.000 1.00 0.00 O HETATM 3 CH3 ACE A 1 -24.880 -8.679 -33.989 1.00 0.00 C HETATM 0 H1 ACE A 1 -24.793 -8.188 -33.020 1.00 0.00 H new HETATM 0 H2 ACE A 1 -25.741 -9.347 -33.981 1.00 0.00 H new HETATM 0 H3 ACE A 1 -23.976 -9.255 -34.186 1.00 0.00 H new ATOM 7 N PRO A 2 -26.106 -6.852 -34.984 1.00 0.00 N ATOM 8 CA PRO A 2 -26.414 -5.782 -35.972 1.00 0.00 C ATOM 9 C PRO A 2 -25.176 -4.968 -36.336 1.00 0.00 C ATOM 10 O PRO A 2 -24.678 -5.047 -37.459 1.00 0.00 O ATOM 11 CB PRO A 2 -27.460 -4.901 -35.269 1.00 0.00 C ATOM 12 CG PRO A 2 -27.701 -5.499 -33.915 1.00 0.00 C ATOM 13 CD PRO A 2 -27.111 -6.909 -33.923 1.00 0.00 C ATOM 0 HA PRO A 2 -26.775 -6.196 -36.914 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -27.102 -3.875 -35.179 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -28.385 -4.867 -35.845 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -27.234 -4.892 -33.139 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -28.768 -5.531 -33.695 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -26.665 -7.163 -32.961 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -27.872 -7.661 -34.131 1.00 0.00 H new ATOM 21 N THR A 3 -24.685 -4.186 -35.380 1.00 0.00 N ATOM 22 CA THR A 3 -23.506 -3.361 -35.612 1.00 0.00 C ATOM 23 C THR A 3 -22.708 -3.191 -34.324 1.00 0.00 C ATOM 24 O THR A 3 -23.029 -3.795 -33.299 1.00 0.00 O ATOM 25 CB THR A 3 -23.924 -1.987 -36.140 1.00 0.00 C ATOM 26 OG1 THR A 3 -24.841 -1.393 -35.232 1.00 0.00 O ATOM 27 CG2 THR A 3 -24.588 -2.144 -37.509 1.00 0.00 C ATOM 0 H THR A 3 -25.082 -4.107 -34.444 1.00 0.00 H new ATOM 0 HA THR A 3 -22.879 -3.859 -36.352 1.00 0.00 H new ATOM 0 HB THR A 3 -23.044 -1.351 -36.237 1.00 0.00 H new ATOM 0 HG1 THR A 3 -25.109 -0.512 -35.567 1.00 0.00 H new ATOM 0 HG21 THR A 3 -24.885 -1.165 -37.884 1.00 0.00 H new ATOM 0 HG22 THR A 3 -23.884 -2.600 -38.205 1.00 0.00 H new ATOM 0 HG23 THR A 3 -25.469 -2.779 -37.415 1.00 0.00 H new ATOM 35 N THR A 4 -21.668 -2.367 -34.381 1.00 0.00 N ATOM 36 CA THR A 4 -20.831 -2.126 -33.211 1.00 0.00 C ATOM 37 C THR A 4 -21.189 -0.794 -32.560 1.00 0.00 C ATOM 38 O THR A 4 -22.111 -0.106 -33.001 1.00 0.00 O ATOM 39 CB THR A 4 -19.355 -2.117 -33.617 1.00 0.00 C ATOM 40 OG1 THR A 4 -19.265 -1.772 -34.983 1.00 0.00 O ATOM 41 CG2 THR A 4 -18.753 -3.509 -33.419 1.00 0.00 C ATOM 0 H THR A 4 -21.385 -1.858 -35.218 1.00 0.00 H new ATOM 0 HA THR A 4 -21.006 -2.927 -32.493 1.00 0.00 H new ATOM 0 HB THR A 4 -18.812 -1.398 -33.004 1.00 0.00 H new ATOM 0 HG21 THR A 4 -17.703 -3.496 -33.710 1.00 0.00 H new ATOM 0 HG22 THR A 4 -18.836 -3.795 -32.371 1.00 0.00 H new ATOM 0 HG23 THR A 4 -19.291 -4.229 -34.035 1.00 0.00 H new ATOM 48 N THR A 5 -20.457 -0.437 -31.511 1.00 0.00 N ATOM 49 CA THR A 5 -20.707 0.816 -30.808 1.00 0.00 C ATOM 50 C THR A 5 -19.780 1.913 -31.321 1.00 0.00 C ATOM 51 O THR A 5 -18.692 1.637 -31.826 1.00 0.00 O ATOM 52 CB THR A 5 -20.491 0.624 -29.305 1.00 0.00 C ATOM 53 OG1 THR A 5 -19.588 -0.444 -29.113 1.00 0.00 O ATOM 54 CG2 THR A 5 -21.819 0.274 -28.630 1.00 0.00 C ATOM 0 H THR A 5 -19.691 -0.993 -31.131 1.00 0.00 H new ATOM 0 HA THR A 5 -21.739 1.114 -30.991 1.00 0.00 H new ATOM 0 HB THR A 5 -20.096 1.543 -28.872 1.00 0.00 H new ATOM 0 HG21 THR A 5 -21.659 0.139 -27.560 1.00 0.00 H new ATOM 0 HG22 THR A 5 -22.533 1.082 -28.791 1.00 0.00 H new ATOM 0 HG23 THR A 5 -22.213 -0.648 -29.058 1.00 0.00 H new ATOM 61 N PRO A 6 -20.194 3.145 -31.197 1.00 0.00 N ATOM 62 CA PRO A 6 -19.405 4.316 -31.664 1.00 0.00 C ATOM 63 C PRO A 6 -17.934 4.207 -31.273 1.00 0.00 C ATOM 64 O PRO A 6 -17.492 4.818 -30.300 1.00 0.00 O ATOM 65 CB PRO A 6 -20.063 5.522 -30.975 1.00 0.00 C ATOM 66 CG PRO A 6 -21.195 4.989 -30.144 1.00 0.00 C ATOM 67 CD PRO A 6 -21.462 3.555 -30.598 1.00 0.00 C ATOM 0 HA PRO A 6 -19.411 4.395 -32.751 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -19.342 6.050 -30.351 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -20.429 6.236 -31.713 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -20.938 5.014 -29.085 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -22.086 5.604 -30.271 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -21.736 2.913 -29.761 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -22.280 3.507 -31.317 1.00 0.00 H new ATOM 75 N LEU A 7 -17.180 3.422 -32.037 1.00 0.00 N ATOM 76 CA LEU A 7 -15.758 3.244 -31.764 1.00 0.00 C ATOM 77 C LEU A 7 -15.091 2.464 -32.891 1.00 0.00 C ATOM 78 O LEU A 7 -15.755 1.765 -33.656 1.00 0.00 O ATOM 79 CB LEU A 7 -15.570 2.497 -30.442 1.00 0.00 C ATOM 80 CG LEU A 7 -14.275 2.959 -29.775 1.00 0.00 C ATOM 81 CD1 LEU A 7 -14.549 4.209 -28.936 1.00 0.00 C ATOM 82 CD2 LEU A 7 -13.744 1.846 -28.869 1.00 0.00 C ATOM 0 H LEU A 7 -17.527 2.903 -32.844 1.00 0.00 H new ATOM 0 HA LEU A 7 -15.294 4.228 -31.694 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -16.418 2.684 -29.783 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -15.536 1.422 -30.621 1.00 0.00 H new ATOM 0 HG LEU A 7 -13.535 3.191 -30.541 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -13.625 4.538 -28.461 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -14.929 5.003 -29.579 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -15.289 3.978 -28.170 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -12.820 2.174 -28.393 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -14.485 1.615 -28.104 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -13.548 0.954 -29.465 1.00 0.00 H new ATOM 94 N LYS A 8 -13.771 2.587 -32.989 1.00 0.00 N ATOM 95 CA LYS A 8 -13.023 1.889 -34.026 1.00 0.00 C ATOM 96 C LYS A 8 -12.798 0.430 -33.637 1.00 0.00 C ATOM 97 O LYS A 8 -13.055 0.045 -32.496 1.00 0.00 O ATOM 98 CB LYS A 8 -11.672 2.573 -34.247 1.00 0.00 C ATOM 99 CG LYS A 8 -11.685 3.308 -35.589 1.00 0.00 C ATOM 100 CD LYS A 8 -10.400 4.124 -35.737 1.00 0.00 C ATOM 101 CE LYS A 8 -10.398 4.835 -37.092 1.00 0.00 C ATOM 102 NZ LYS A 8 -11.327 6.000 -37.043 1.00 0.00 N ATOM 0 H LYS A 8 -13.201 3.160 -32.367 1.00 0.00 H new ATOM 0 HA LYS A 8 -13.603 1.922 -34.948 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -11.471 3.275 -33.438 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -10.871 1.833 -34.233 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -11.770 2.592 -36.407 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -12.554 3.964 -35.648 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -10.326 4.854 -34.931 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -9.531 3.471 -35.656 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -9.390 5.170 -37.338 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -10.705 4.144 -37.878 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -11.226 6.561 -37.913 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -12.306 5.660 -36.962 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -11.098 6.593 -36.220 1.00 0.00 H new HETATM 116 N NH2 A 9 -12.334 -0.407 -34.523 1.00 0.00 N TER 119 NH2 A 9 HETATM 120 O A2G A 10 -16.985 -2.048 -35.395 1.00 0.00 O HETATM 121 C1 A2G A 10 -18.051 -1.129 -35.298 1.00 0.00 C HETATM 122 C2 A2G A 10 -18.213 -0.441 -36.654 1.00 0.00 C HETATM 123 N2 A2G A 10 -19.304 0.525 -36.600 1.00 0.00 N HETATM 124 C3 A2G A 10 -18.499 -1.498 -37.723 1.00 0.00 C HETATM 125 O3 A2G A 10 -18.523 -0.883 -39.003 1.00 0.00 O HETATM 126 C4 A2G A 10 -17.403 -2.565 -37.690 1.00 0.00 C HETATM 127 O4 A2G A 10 -16.169 -1.989 -38.093 1.00 0.00 O HETATM 128 C5 A2G A 10 -17.271 -3.116 -36.269 1.00 0.00 C HETATM 129 C6 A2G A 10 -16.117 -4.120 -36.210 1.00 0.00 C HETATM 130 O6 A2G A 10 -14.923 -3.496 -36.659 1.00 0.00 O HETATM 131 C7 A2G A 10 -19.111 1.799 -36.928 1.00 0.00 C HETATM 132 O7 A2G A 10 -18.021 2.239 -37.292 1.00 0.00 O HETATM 133 C8 A2G A 10 -20.327 2.713 -36.820 1.00 0.00 C HETATM 0 HO4 A2G A 10 -15.459 -2.274 -37.481 1.00 0.00 H new HETATM 0 HO3 A2G A 10 -17.630 -0.928 -39.404 1.00 0.00 H new HETATM 0 HN2 A2G A 10 -20.231 0.218 -36.306 1.00 0.00 H new HETATM 0 H8B A2G A 10 -21.115 2.349 -37.479 1.00 0.00 H new HETATM 0 H8A A2G A 10 -20.688 2.719 -35.791 1.00 0.00 H new HETATM 0 H8 A2G A 10 -20.048 3.725 -37.112 1.00 0.00 H new HETATM 0 H6 A2G A 10 -16.343 -4.987 -36.831 1.00 0.00 H new HETATM 0 H5 A2G A 10 -18.200 -3.609 -35.981 1.00 0.00 H new HETATM 0 H4 A2G A 10 -17.664 -3.376 -38.370 1.00 0.00 H new HETATM 0 H3 A2G A 10 -19.465 -1.963 -37.526 1.00 0.00 H new HETATM 0 H2 A2G A 10 -17.294 0.089 -36.904 1.00 0.00 H new HETATM 0 H15 A2G A 10 -14.184 -4.138 -36.620 1.00 0.00 H new HETATM 0 H14 A2G A 10 -15.989 -4.483 -35.190 1.00 0.00 H new HETATM 148 O A2G A 11 -18.752 0.015 -26.983 1.00 0.00 O HETATM 149 C1 A2G A 11 -18.458 -0.065 -28.360 1.00 0.00 C HETATM 150 C2 A2G A 11 -17.374 -1.127 -28.556 1.00 0.00 C HETATM 151 N2 A2G A 11 -17.033 -1.239 -29.969 1.00 0.00 N HETATM 152 C3 A2G A 11 -17.885 -2.468 -28.029 1.00 0.00 C HETATM 153 O3 A2G A 11 -16.842 -3.429 -28.089 1.00 0.00 O HETATM 154 C4 A2G A 11 -18.346 -2.306 -26.579 1.00 0.00 C HETATM 155 O4 A2G A 11 -17.226 -2.014 -25.757 1.00 0.00 O HETATM 156 C5 A2G A 11 -19.356 -1.160 -26.491 1.00 0.00 C HETATM 157 C6 A2G A 11 -19.753 -0.934 -25.030 1.00 0.00 C HETATM 158 O6 A2G A 11 -21.143 -0.647 -24.957 1.00 0.00 O HETATM 159 C7 A2G A 11 -15.785 -1.064 -30.391 1.00 0.00 C HETATM 160 O7 A2G A 11 -14.852 -0.800 -29.631 1.00 0.00 O HETATM 161 C8 A2G A 11 -15.562 -1.159 -31.896 1.00 0.00 C HETATM 0 HO4 A2G A 11 -17.129 -1.043 -25.669 1.00 0.00 H new HETATM 0 HO3 A2G A 11 -16.311 -3.387 -27.266 1.00 0.00 H new HETATM 0 HN2 A2G A 11 -17.765 -1.455 -30.646 1.00 0.00 H new HETATM 0 H8B A2G A 11 -15.861 -2.147 -32.246 1.00 0.00 H new HETATM 0 H8A A2G A 11 -16.158 -0.399 -32.401 1.00 0.00 H new HETATM 0 H8 A2G A 11 -14.507 -0.999 -32.118 1.00 0.00 H new HETATM 0 H6 A2G A 11 -19.178 -0.110 -24.609 1.00 0.00 H new HETATM 0 H5 A2G A 11 -20.242 -1.408 -27.076 1.00 0.00 H new HETATM 0 H4 A2G A 11 -18.814 -3.230 -26.240 1.00 0.00 H new HETATM 0 H3 A2G A 11 -18.723 -2.802 -28.641 1.00 0.00 H new HETATM 0 H2 A2G A 11 -16.478 -0.839 -28.006 1.00 0.00 H new HETATM 0 H15 A2G A 11 -21.399 -0.504 -24.022 1.00 0.00 H new HETATM 0 H14 A2G A 11 -19.522 -1.819 -24.438 1.00 0.00 H new