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 89:sc= 1.03 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 A2G O3 : rot 88:sc= 0.0648 USER MOD Single : A 10 A2G O4 : rot 176:sc= 1.09 USER MOD Single : A 10 A2G O6 : rot 28:sc= 0.959 USER MOD Single : A 11 A2G O3 : rot 86:sc= 0.0533 USER MOD Single : A 11 A2G O4 : rot 93:sc= 0.0638 USER MOD Single : A 11 A2G O6 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -27.684 -7.272 -34.933 1.00 0.00 C HETATM 2 O ACE A 1 -27.367 -6.474 -34.050 1.00 0.00 O HETATM 3 CH3 ACE A 1 -29.104 -7.821 -35.019 1.00 0.00 C HETATM 0 H1 ACE A 1 -29.540 -7.552 -35.981 1.00 0.00 H new HETATM 0 H2 ACE A 1 -29.081 -8.906 -34.922 1.00 0.00 H new HETATM 0 H3 ACE A 1 -29.707 -7.398 -34.216 1.00 0.00 H new ATOM 7 N PRO A 2 -26.834 -7.685 -35.832 1.00 0.00 N ATOM 8 CA PRO A 2 -25.416 -7.237 -35.874 1.00 0.00 C ATOM 9 C PRO A 2 -25.286 -5.730 -35.670 1.00 0.00 C ATOM 10 O PRO A 2 -25.700 -4.941 -36.520 1.00 0.00 O ATOM 11 CB PRO A 2 -24.926 -7.643 -37.273 1.00 0.00 C ATOM 12 CG PRO A 2 -26.082 -8.299 -37.970 1.00 0.00 C ATOM 13 CD PRO A 2 -27.131 -8.627 -36.910 1.00 0.00 C ATOM 0 HA PRO A 2 -24.829 -7.688 -35.074 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -24.585 -6.771 -37.830 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -24.080 -8.327 -37.202 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -26.498 -7.636 -38.729 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -25.757 -9.205 -38.481 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -28.143 -8.493 -37.292 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -27.051 -9.661 -36.573 1.00 0.00 H new ATOM 21 N THR A 3 -24.709 -5.338 -34.539 1.00 0.00 N ATOM 22 CA THR A 3 -24.530 -3.923 -34.235 1.00 0.00 C ATOM 23 C THR A 3 -23.273 -3.710 -33.397 1.00 0.00 C ATOM 24 O THR A 3 -22.937 -4.533 -32.545 1.00 0.00 O ATOM 25 CB THR A 3 -25.749 -3.394 -33.475 1.00 0.00 C ATOM 26 OG1 THR A 3 -26.934 -3.891 -34.080 1.00 0.00 O ATOM 27 CG2 THR A 3 -25.754 -1.865 -33.516 1.00 0.00 C ATOM 0 H THR A 3 -24.360 -5.975 -33.823 1.00 0.00 H new ATOM 0 HA THR A 3 -24.423 -3.379 -35.174 1.00 0.00 H new ATOM 0 HB THR A 3 -25.704 -3.726 -32.438 1.00 0.00 H new ATOM 0 HG1 THR A 3 -27.172 -4.751 -33.675 1.00 0.00 H new ATOM 0 HG21 THR A 3 -26.622 -1.489 -32.975 1.00 0.00 H new ATOM 0 HG22 THR A 3 -24.844 -1.486 -33.051 1.00 0.00 H new ATOM 0 HG23 THR A 3 -25.799 -1.529 -34.552 1.00 0.00 H new ATOM 35 N THR A 4 -22.584 -2.601 -33.645 1.00 0.00 N ATOM 36 CA THR A 4 -21.366 -2.290 -32.906 1.00 0.00 C ATOM 37 C THR A 4 -21.316 -0.807 -32.554 1.00 0.00 C ATOM 38 O THR A 4 -22.147 -0.022 -33.012 1.00 0.00 O ATOM 39 CB THR A 4 -20.139 -2.659 -33.744 1.00 0.00 C ATOM 40 OG1 THR A 4 -20.209 -1.970 -34.973 1.00 0.00 O ATOM 41 CG2 THR A 4 -20.133 -4.163 -34.020 1.00 0.00 C ATOM 0 H THR A 4 -22.845 -1.908 -34.346 1.00 0.00 H new ATOM 0 HA THR A 4 -21.365 -2.871 -31.983 1.00 0.00 H new ATOM 0 HB THR A 4 -19.232 -2.387 -33.204 1.00 0.00 H new ATOM 0 HG21 THR A 4 -19.258 -4.420 -34.617 1.00 0.00 H new ATOM 0 HG22 THR A 4 -20.100 -4.706 -33.076 1.00 0.00 H new ATOM 0 HG23 THR A 4 -21.037 -4.437 -34.565 1.00 0.00 H new ATOM 48 N THR A 5 -20.337 -0.430 -31.738 1.00 0.00 N ATOM 49 CA THR A 5 -20.192 0.962 -31.328 1.00 0.00 C ATOM 50 C THR A 5 -19.190 1.683 -32.225 1.00 0.00 C ATOM 51 O THR A 5 -18.316 1.059 -32.825 1.00 0.00 O ATOM 52 CB THR A 5 -19.721 1.032 -29.874 1.00 0.00 C ATOM 53 OG1 THR A 5 -18.972 -0.129 -29.587 1.00 0.00 O ATOM 54 CG2 THR A 5 -20.930 1.084 -28.939 1.00 0.00 C ATOM 0 H THR A 5 -19.638 -1.063 -31.350 1.00 0.00 H new ATOM 0 HA THR A 5 -21.162 1.451 -31.419 1.00 0.00 H new ATOM 0 HB THR A 5 -19.113 1.925 -29.729 1.00 0.00 H new ATOM 0 HG21 THR A 5 -20.588 1.134 -27.905 1.00 0.00 H new ATOM 0 HG22 THR A 5 -21.528 1.966 -29.166 1.00 0.00 H new ATOM 0 HG23 THR A 5 -21.536 0.189 -29.078 1.00 0.00 H new ATOM 61 N PRO A 6 -19.307 2.979 -32.321 1.00 0.00 N ATOM 62 CA PRO A 6 -18.407 3.814 -33.162 1.00 0.00 C ATOM 63 C PRO A 6 -16.942 3.421 -32.996 1.00 0.00 C ATOM 64 O PRO A 6 -16.289 3.816 -32.030 1.00 0.00 O ATOM 65 CB PRO A 6 -18.646 5.251 -32.670 1.00 0.00 C ATOM 66 CG PRO A 6 -19.664 5.175 -31.571 1.00 0.00 C ATOM 67 CD PRO A 6 -20.310 3.793 -31.637 1.00 0.00 C ATOM 0 HA PRO A 6 -18.621 3.690 -34.224 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -17.718 5.693 -32.306 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -19.003 5.883 -33.483 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -19.193 5.332 -30.601 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -20.416 5.955 -31.690 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -20.531 3.405 -30.642 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -21.251 3.816 -32.187 1.00 0.00 H new ATOM 75 N LEU A 7 -16.432 2.642 -33.944 1.00 0.00 N ATOM 76 CA LEU A 7 -15.044 2.198 -33.890 1.00 0.00 C ATOM 77 C LEU A 7 -14.567 2.104 -32.445 1.00 0.00 C ATOM 78 O LEU A 7 -15.330 1.734 -31.552 1.00 0.00 O ATOM 79 CB LEU A 7 -14.153 3.175 -34.661 1.00 0.00 C ATOM 80 CG LEU A 7 -12.924 2.436 -35.191 1.00 0.00 C ATOM 81 CD1 LEU A 7 -13.230 1.863 -36.576 1.00 0.00 C ATOM 82 CD2 LEU A 7 -11.749 3.411 -35.292 1.00 0.00 C ATOM 0 H LEU A 7 -16.954 2.307 -34.753 1.00 0.00 H new ATOM 0 HA LEU A 7 -14.980 1.210 -34.346 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -14.710 3.616 -35.488 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -13.846 3.994 -34.011 1.00 0.00 H new ATOM 0 HG LEU A 7 -12.667 1.624 -34.511 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -12.354 1.336 -36.954 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -14.068 1.169 -36.506 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -13.487 2.675 -37.257 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -10.872 2.886 -35.670 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -12.007 4.222 -35.972 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -11.530 3.820 -34.306 1.00 0.00 H new ATOM 94 N LYS A 8 -13.301 2.441 -32.221 1.00 0.00 N ATOM 95 CA LYS A 8 -12.733 2.390 -30.879 1.00 0.00 C ATOM 96 C LYS A 8 -13.142 3.622 -30.078 1.00 0.00 C ATOM 97 O LYS A 8 -13.742 4.548 -30.623 1.00 0.00 O ATOM 98 CB LYS A 8 -11.207 2.315 -30.960 1.00 0.00 C ATOM 99 CG LYS A 8 -10.661 3.620 -31.543 1.00 0.00 C ATOM 100 CD LYS A 8 -10.035 4.457 -30.426 1.00 0.00 C ATOM 101 CE LYS A 8 -9.502 5.768 -31.007 1.00 0.00 C ATOM 102 NZ LYS A 8 -8.939 6.604 -29.910 1.00 0.00 N ATOM 0 H LYS A 8 -12.653 2.750 -32.946 1.00 0.00 H new ATOM 0 HA LYS A 8 -13.114 1.501 -30.377 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -10.788 2.144 -29.968 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -10.906 1.472 -31.583 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -9.918 3.405 -32.310 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -11.463 4.179 -32.024 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -10.776 4.664 -29.654 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -9.226 3.902 -29.951 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -8.734 5.562 -31.753 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -10.303 6.306 -31.514 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -8.576 7.496 -30.304 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -9.684 6.811 -29.214 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -8.163 6.090 -29.445 1.00 0.00 H new HETATM 116 N NH2 A 9 -12.850 3.689 -28.807 1.00 0.00 N TER 119 NH2 A 9 HETATM 120 O A2G A 10 -17.945 -2.030 -35.538 1.00 0.00 O HETATM 121 C1 A2G A 10 -19.050 -1.209 -35.232 1.00 0.00 C HETATM 122 C2 A2G A 10 -19.327 -0.310 -36.438 1.00 0.00 C HETATM 123 N2 A2G A 10 -20.462 0.563 -36.163 1.00 0.00 N HETATM 124 C3 A2G A 10 -19.620 -1.185 -37.659 1.00 0.00 C HETATM 125 O3 A2G A 10 -19.751 -0.363 -38.809 1.00 0.00 O HETATM 126 C4 A2G A 10 -18.470 -2.173 -37.866 1.00 0.00 C HETATM 127 O4 A2G A 10 -17.294 -1.462 -38.221 1.00 0.00 O HETATM 128 C5 A2G A 10 -18.225 -2.949 -36.570 1.00 0.00 C HETATM 129 C6 A2G A 10 -17.020 -3.875 -36.744 1.00 0.00 C HETATM 130 O6 A2G A 10 -15.879 -3.106 -37.094 1.00 0.00 O HETATM 131 C7 A2G A 10 -20.357 1.883 -36.277 1.00 0.00 C HETATM 132 O7 A2G A 10 -19.316 2.445 -36.617 1.00 0.00 O HETATM 133 C8 A2G A 10 -21.591 2.692 -35.892 1.00 0.00 C HETATM 0 HO4 A2G A 10 -16.542 -2.086 -38.287 1.00 0.00 H new HETATM 0 HO3 A2G A 10 -18.871 -0.231 -39.219 1.00 0.00 H new HETATM 0 HN2 A2G A 10 -21.352 0.154 -35.878 1.00 0.00 H new HETATM 0 H8B A2G A 10 -22.429 2.401 -36.526 1.00 0.00 H new HETATM 0 H8A A2G A 10 -21.841 2.500 -34.849 1.00 0.00 H new HETATM 0 H8 A2G A 10 -21.386 3.754 -36.026 1.00 0.00 H new HETATM 0 H6 A2G A 10 -17.225 -4.615 -37.518 1.00 0.00 H new HETATM 0 H5 A2G A 10 -19.108 -3.540 -36.326 1.00 0.00 H new HETATM 0 H4 A2G A 10 -18.728 -2.870 -38.663 1.00 0.00 H new HETATM 0 H3 A2G A 10 -20.547 -1.735 -37.498 1.00 0.00 H new HETATM 0 H2 A2G A 10 -18.453 0.311 -36.637 1.00 0.00 H new HETATM 0 H15 A2G A 10 -15.969 -2.202 -36.727 1.00 0.00 H new HETATM 0 H14 A2G A 10 -16.833 -4.423 -35.821 1.00 0.00 H new HETATM 148 O A2G A 11 -17.816 0.481 -27.653 1.00 0.00 O HETATM 149 C1 A2G A 11 -17.713 0.167 -29.024 1.00 0.00 C HETATM 150 C2 A2G A 11 -16.824 -1.070 -29.166 1.00 0.00 C HETATM 151 N2 A2G A 11 -16.684 -1.429 -30.572 1.00 0.00 N HETATM 152 C3 A2G A 11 -17.448 -2.229 -28.386 1.00 0.00 C HETATM 153 O3 A2G A 11 -16.566 -3.341 -28.405 1.00 0.00 O HETATM 154 C4 A2G A 11 -17.692 -1.796 -26.939 1.00 0.00 C HETATM 155 O4 A2G A 11 -16.447 -1.574 -26.294 1.00 0.00 O HETATM 156 C5 A2G A 11 -18.512 -0.504 -26.924 1.00 0.00 C HETATM 157 C6 A2G A 11 -18.685 -0.019 -25.484 1.00 0.00 C HETATM 158 O6 A2G A 11 -19.991 0.512 -25.317 1.00 0.00 O HETATM 159 C7 A2G A 11 -15.506 -1.361 -31.185 1.00 0.00 C HETATM 160 O7 A2G A 11 -14.476 -0.998 -30.618 1.00 0.00 O HETATM 161 C8 A2G A 11 -15.499 -1.712 -32.669 1.00 0.00 C HETATM 0 HO4 A2G A 11 -16.204 -0.627 -26.368 1.00 0.00 H new HETATM 0 HO3 A2G A 11 -15.924 -3.262 -27.669 1.00 0.00 H new HETATM 0 HN2 A2G A 11 -17.504 -1.738 -31.095 1.00 0.00 H new HETATM 0 H8B A2G A 11 -15.849 -2.736 -32.802 1.00 0.00 H new HETATM 0 H8A A2G A 11 -16.158 -1.030 -33.207 1.00 0.00 H new HETATM 0 H8 A2G A 11 -14.485 -1.621 -33.060 1.00 0.00 H new HETATM 0 H6 A2G A 11 -17.939 0.742 -25.253 1.00 0.00 H new HETATM 0 H5 A2G A 11 -19.491 -0.688 -27.367 1.00 0.00 H new HETATM 0 H4 A2G A 11 -18.238 -2.579 -26.413 1.00 0.00 H new HETATM 0 H3 A2G A 11 -18.395 -2.509 -28.846 1.00 0.00 H new HETATM 0 H2 A2G A 11 -15.834 -0.854 -28.765 1.00 0.00 H new HETATM 0 H15 A2G A 11 -20.103 0.821 -24.394 1.00 0.00 H new HETATM 0 H14 A2G A 11 -18.525 -0.844 -24.790 1.00 0.00 H new