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+ 164:sc= 0 (180deg=-0.206) USER MOD Single : A 10 A2G O3 : rot 85:sc= 0.065 USER MOD Single : A 10 A2G O4 : rot 133:sc= 0.729 USER MOD Single : A 10 A2G O6 : rot 31:sc= 0.961 USER MOD Single : A 11 A2G O3 : rot 85:sc= 0.0413 USER MOD Single : A 11 A2G O4 : rot 94:sc= 0.052 USER MOD Single : A 11 A2G O6 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -25.778 -7.065 -33.873 1.00 0.00 C HETATM 2 O ACE A 1 -24.605 -6.994 -34.243 1.00 0.00 O HETATM 3 CH3 ACE A 1 -26.127 -7.508 -32.457 1.00 0.00 C HETATM 0 H1 ACE A 1 -26.675 -6.713 -31.952 1.00 0.00 H new HETATM 0 H2 ACE A 1 -26.745 -8.405 -32.498 1.00 0.00 H new HETATM 0 H3 ACE A 1 -25.211 -7.724 -31.907 1.00 0.00 H new ATOM 7 N PRO A 2 -26.773 -6.769 -34.665 1.00 0.00 N ATOM 8 CA PRO A 2 -26.586 -6.323 -36.072 1.00 0.00 C ATOM 9 C PRO A 2 -25.475 -5.284 -36.199 1.00 0.00 C ATOM 10 O PRO A 2 -24.444 -5.535 -36.823 1.00 0.00 O ATOM 11 CB PRO A 2 -27.943 -5.722 -36.468 1.00 0.00 C ATOM 12 CG PRO A 2 -28.844 -5.846 -35.274 1.00 0.00 C ATOM 13 CD PRO A 2 -28.187 -6.826 -34.303 1.00 0.00 C ATOM 0 HA PRO A 2 -26.286 -7.148 -36.718 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -27.832 -4.678 -36.760 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -28.363 -6.249 -37.324 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -28.988 -4.875 -34.800 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -29.829 -6.204 -35.573 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -28.348 -6.532 -33.266 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -28.590 -7.833 -34.415 1.00 0.00 H new ATOM 21 N THR A 3 -25.694 -4.116 -35.604 1.00 0.00 N ATOM 22 CA THR A 3 -24.705 -3.045 -35.657 1.00 0.00 C ATOM 23 C THR A 3 -23.759 -3.129 -34.464 1.00 0.00 C ATOM 24 O THR A 3 -24.106 -3.686 -33.423 1.00 0.00 O ATOM 25 CB THR A 3 -25.407 -1.685 -35.660 1.00 0.00 C ATOM 26 OG1 THR A 3 -26.657 -1.801 -36.325 1.00 0.00 O ATOM 27 CG2 THR A 3 -24.534 -0.660 -36.386 1.00 0.00 C ATOM 0 H THR A 3 -26.541 -3.888 -35.083 1.00 0.00 H new ATOM 0 HA THR A 3 -24.126 -3.156 -36.574 1.00 0.00 H new ATOM 0 HB THR A 3 -25.570 -1.357 -34.633 1.00 0.00 H new ATOM 0 HG1 THR A 3 -27.109 -0.931 -36.326 1.00 0.00 H new ATOM 0 HG21 THR A 3 -25.035 0.308 -36.388 1.00 0.00 H new ATOM 0 HG22 THR A 3 -23.575 -0.572 -35.875 1.00 0.00 H new ATOM 0 HG23 THR A 3 -24.369 -0.985 -37.413 1.00 0.00 H new ATOM 35 N THR A 4 -22.562 -2.573 -34.623 1.00 0.00 N ATOM 36 CA THR A 4 -21.574 -2.592 -33.551 1.00 0.00 C ATOM 37 C THR A 4 -21.533 -1.245 -32.837 1.00 0.00 C ATOM 38 O THR A 4 -22.290 -0.332 -33.168 1.00 0.00 O ATOM 39 CB THR A 4 -20.190 -2.911 -34.122 1.00 0.00 C ATOM 40 OG1 THR A 4 -20.156 -2.506 -35.473 1.00 0.00 O ATOM 41 CG2 THR A 4 -19.934 -4.417 -34.051 1.00 0.00 C ATOM 0 H THR A 4 -22.255 -2.107 -35.477 1.00 0.00 H new ATOM 0 HA THR A 4 -21.858 -3.362 -32.834 1.00 0.00 H new ATOM 0 HB THR A 4 -19.427 -2.387 -33.546 1.00 0.00 H new ATOM 0 HG21 THR A 4 -18.948 -4.638 -34.459 1.00 0.00 H new ATOM 0 HG22 THR A 4 -19.979 -4.745 -33.013 1.00 0.00 H new ATOM 0 HG23 THR A 4 -20.692 -4.943 -34.631 1.00 0.00 H new ATOM 48 N THR A 5 -20.646 -1.129 -31.854 1.00 0.00 N ATOM 49 CA THR A 5 -20.515 0.112 -31.099 1.00 0.00 C ATOM 50 C THR A 5 -19.394 0.973 -31.672 1.00 0.00 C ATOM 51 O THR A 5 -18.412 0.458 -32.207 1.00 0.00 O ATOM 52 CB THR A 5 -20.223 -0.199 -29.630 1.00 0.00 C ATOM 53 OG1 THR A 5 -19.092 -1.040 -29.564 1.00 0.00 O ATOM 54 CG2 THR A 5 -21.416 -0.925 -29.006 1.00 0.00 C ATOM 0 H THR A 5 -20.012 -1.873 -31.563 1.00 0.00 H new ATOM 0 HA THR A 5 -21.453 0.662 -31.174 1.00 0.00 H new ATOM 0 HB THR A 5 -20.042 0.730 -29.089 1.00 0.00 H new ATOM 0 HG21 THR A 5 -21.202 -1.144 -27.960 1.00 0.00 H new ATOM 0 HG22 THR A 5 -22.301 -0.292 -29.071 1.00 0.00 H new ATOM 0 HG23 THR A 5 -21.596 -1.857 -29.542 1.00 0.00 H new ATOM 61 N PRO A 6 -19.527 2.266 -31.566 1.00 0.00 N ATOM 62 CA PRO A 6 -18.519 3.231 -32.084 1.00 0.00 C ATOM 63 C PRO A 6 -17.094 2.811 -31.732 1.00 0.00 C ATOM 64 O PRO A 6 -16.760 2.634 -30.561 1.00 0.00 O ATOM 65 CB PRO A 6 -18.878 4.563 -31.406 1.00 0.00 C ATOM 66 CG PRO A 6 -20.069 4.302 -30.531 1.00 0.00 C ATOM 67 CD PRO A 6 -20.656 2.954 -30.941 1.00 0.00 C ATOM 0 HA PRO A 6 -18.543 3.292 -33.172 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -18.040 4.934 -30.816 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -19.106 5.326 -32.151 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -19.777 4.289 -29.481 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -20.810 5.093 -30.646 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -21.035 2.403 -30.080 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -21.488 3.073 -31.635 1.00 0.00 H new ATOM 75 N LEU A 7 -16.260 2.652 -32.754 1.00 0.00 N ATOM 76 CA LEU A 7 -14.873 2.253 -32.541 1.00 0.00 C ATOM 77 C LEU A 7 -14.090 3.375 -31.867 1.00 0.00 C ATOM 78 O LEU A 7 -14.434 4.549 -31.996 1.00 0.00 O ATOM 79 CB LEU A 7 -14.220 1.903 -33.879 1.00 0.00 C ATOM 80 CG LEU A 7 -14.312 3.103 -34.822 1.00 0.00 C ATOM 81 CD1 LEU A 7 -12.904 3.546 -35.225 1.00 0.00 C ATOM 82 CD2 LEU A 7 -15.098 2.709 -36.074 1.00 0.00 C ATOM 0 H LEU A 7 -16.517 2.792 -33.731 1.00 0.00 H new ATOM 0 HA LEU A 7 -14.861 1.378 -31.892 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -13.177 1.627 -33.725 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -14.716 1.040 -34.323 1.00 0.00 H new ATOM 0 HG LEU A 7 -14.820 3.923 -34.315 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -12.970 4.401 -35.897 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -12.342 3.827 -34.334 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -12.395 2.725 -35.731 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -15.164 3.564 -36.746 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -14.589 1.888 -36.580 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -16.102 2.393 -35.789 1.00 0.00 H new ATOM 94 N LYS A 8 -13.035 3.003 -31.150 1.00 0.00 N ATOM 95 CA LYS A 8 -12.209 3.988 -30.460 1.00 0.00 C ATOM 96 C LYS A 8 -13.082 5.025 -29.762 1.00 0.00 C ATOM 97 O LYS A 8 -13.456 4.844 -28.603 1.00 0.00 O ATOM 98 CB LYS A 8 -11.283 4.686 -31.459 1.00 0.00 C ATOM 99 CG LYS A 8 -10.514 5.802 -30.749 1.00 0.00 C ATOM 100 CD LYS A 8 -9.202 6.069 -31.489 1.00 0.00 C ATOM 101 CE LYS A 8 -8.634 7.420 -31.050 1.00 0.00 C ATOM 102 NZ LYS A 8 -8.394 7.403 -29.579 1.00 0.00 N ATOM 0 H LYS A 8 -12.733 2.036 -31.032 1.00 0.00 H new ATOM 0 HA LYS A 8 -11.610 3.471 -29.711 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -10.586 3.967 -31.889 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -11.865 5.098 -32.283 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -11.117 6.710 -30.717 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -10.310 5.518 -29.717 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -8.485 5.275 -31.278 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -9.372 6.067 -32.566 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -7.703 7.624 -31.579 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -9.329 8.220 -31.307 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -7.770 8.194 -29.320 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -9.300 7.499 -29.078 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -7.944 6.505 -29.311 1.00 0.00 H new HETATM 116 N NH2 A 9 -13.431 6.108 -30.401 1.00 0.00 N TER 119 NH2 A 9 HETATM 120 O A2G A 10 -18.082 -3.320 -36.165 1.00 0.00 O HETATM 121 C1 A2G A 10 -18.856 -2.171 -35.904 1.00 0.00 C HETATM 122 C2 A2G A 10 -18.973 -1.367 -37.200 1.00 0.00 C HETATM 123 N2 A2G A 10 -19.763 -0.163 -36.976 1.00 0.00 N HETATM 124 C3 A2G A 10 -19.634 -2.238 -38.272 1.00 0.00 C HETATM 125 O3 A2G A 10 -19.629 -1.547 -39.512 1.00 0.00 O HETATM 126 C4 A2G A 10 -18.856 -3.548 -38.415 1.00 0.00 C HETATM 127 O4 A2G A 10 -17.563 -3.277 -38.936 1.00 0.00 O HETATM 128 C5 A2G A 10 -18.724 -4.216 -37.045 1.00 0.00 C HETATM 129 C6 A2G A 10 -17.872 -5.481 -37.167 1.00 0.00 C HETATM 130 O6 A2G A 10 -16.498 -5.123 -37.212 1.00 0.00 O HETATM 131 C7 A2G A 10 -19.242 1.045 -37.161 1.00 0.00 C HETATM 132 O7 A2G A 10 -18.081 1.225 -37.530 1.00 0.00 O HETATM 133 C8 A2G A 10 -20.177 2.225 -36.918 1.00 0.00 C HETATM 0 HO4 A2G A 10 -16.890 -3.749 -38.403 1.00 0.00 H new HETATM 0 HO3 A2G A 10 -18.775 -1.700 -39.968 1.00 0.00 H new HETATM 0 HN2 A2G A 10 -20.733 -0.249 -36.672 1.00 0.00 H new HETATM 0 H8B A2G A 10 -21.030 2.159 -37.594 1.00 0.00 H new HETATM 0 H8A A2G A 10 -20.529 2.204 -35.887 1.00 0.00 H new HETATM 0 H8 A2G A 10 -19.642 3.157 -37.100 1.00 0.00 H new HETATM 0 H6 A2G A 10 -18.145 -6.031 -38.067 1.00 0.00 H new HETATM 0 H5 A2G A 10 -19.713 -4.478 -36.670 1.00 0.00 H new HETATM 0 H4 A2G A 10 -19.389 -4.214 -39.094 1.00 0.00 H new HETATM 0 H3 A2G A 10 -20.662 -2.455 -37.981 1.00 0.00 H new HETATM 0 H2 A2G A 10 -17.979 -1.070 -37.533 1.00 0.00 H new HETATM 0 H15 A2G A 10 -16.356 -4.306 -36.690 1.00 0.00 H new HETATM 0 H14 A2G A 10 -18.059 -6.142 -36.321 1.00 0.00 H new HETATM 148 O A2G A 11 -18.067 -0.044 -27.718 1.00 0.00 O HETATM 149 C1 A2G A 11 -17.948 -0.369 -29.085 1.00 0.00 C HETATM 150 C2 A2G A 11 -16.744 -1.299 -29.252 1.00 0.00 C HETATM 151 N2 A2G A 11 -16.578 -1.657 -30.655 1.00 0.00 N HETATM 152 C3 A2G A 11 -16.961 -2.557 -28.409 1.00 0.00 C HETATM 153 O3 A2G A 11 -15.795 -3.365 -28.456 1.00 0.00 O HETATM 154 C4 A2G A 11 -17.247 -2.157 -26.960 1.00 0.00 C HETATM 155 O4 A2G A 11 -16.089 -1.556 -26.398 1.00 0.00 O HETATM 156 C5 A2G A 11 -18.407 -1.159 -26.926 1.00 0.00 C HETATM 157 C6 A2G A 11 -18.639 -0.687 -25.489 1.00 0.00 C HETATM 158 O6 A2G A 11 -20.004 -0.329 -25.323 1.00 0.00 O HETATM 159 C7 A2G A 11 -15.438 -1.417 -31.296 1.00 0.00 C HETATM 160 O7 A2G A 11 -14.468 -0.885 -30.758 1.00 0.00 O HETATM 161 C8 A2G A 11 -15.416 -1.761 -32.782 1.00 0.00 C HETATM 0 HO4 A2G A 11 -16.146 -0.582 -26.495 1.00 0.00 H new HETATM 0 HO3 A2G A 11 -15.160 -3.063 -27.773 1.00 0.00 H new HETATM 0 HN2 A2G A 11 -17.350 -2.099 -31.154 1.00 0.00 H new HETATM 0 H8B A2G A 11 -15.616 -2.825 -32.912 1.00 0.00 H new HETATM 0 H8A A2G A 11 -16.180 -1.182 -33.301 1.00 0.00 H new HETATM 0 H8 A2G A 11 -14.436 -1.522 -33.196 1.00 0.00 H new HETATM 0 H6 A2G A 11 -17.998 0.167 -25.267 1.00 0.00 H new HETATM 0 H5 A2G A 11 -19.311 -1.636 -27.304 1.00 0.00 H new HETATM 0 H4 A2G A 11 -17.513 -3.043 -26.384 1.00 0.00 H new HETATM 0 H3 A2G A 11 -17.808 -3.118 -28.805 1.00 0.00 H new HETATM 0 H2 A2G A 11 -15.841 -0.789 -28.917 1.00 0.00 H new HETATM 0 H15 A2G A 11 -20.154 -0.028 -24.402 1.00 0.00 H new HETATM 0 H14 A2G A 11 -18.371 -1.477 -24.788 1.00 0.00 H new