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= 0.246 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 A2G O3 : rot 89:sc= 0.0561 USER MOD Single : A 10 A2G O4 : rot 124:sc= 0.893 USER MOD Single : A 10 A2G O6 : rot 40:sc= 0.96 USER MOD Single : A 11 A2G O3 : rot 98:sc= 0.0424 USER MOD Single : A 11 A2G O4 : rot 85:sc= 0.0606 USER MOD Single : A 11 A2G O6 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -28.508 -5.417 -34.809 1.00 0.00 C HETATM 2 O ACE A 1 -27.795 -4.542 -34.315 1.00 0.00 O HETATM 3 CH3 ACE A 1 -30.014 -5.215 -34.947 1.00 0.00 C HETATM 0 H1 ACE A 1 -30.295 -5.277 -35.998 1.00 0.00 H new HETATM 0 H2 ACE A 1 -30.538 -5.989 -34.386 1.00 0.00 H new HETATM 0 H3 ACE A 1 -30.287 -4.235 -34.555 1.00 0.00 H new ATOM 7 N PRO A 2 -28.020 -6.549 -35.237 1.00 0.00 N ATOM 8 CA PRO A 2 -26.573 -6.887 -35.167 1.00 0.00 C ATOM 9 C PRO A 2 -25.692 -5.723 -35.616 1.00 0.00 C ATOM 10 O PRO A 2 -25.614 -5.413 -36.805 1.00 0.00 O ATOM 11 CB PRO A 2 -26.413 -8.088 -36.113 1.00 0.00 C ATOM 12 CG PRO A 2 -27.770 -8.381 -36.683 1.00 0.00 C ATOM 13 CD PRO A 2 -28.797 -7.633 -35.836 1.00 0.00 C ATOM 0 HA PRO A 2 -26.262 -7.109 -34.146 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -25.702 -7.861 -36.907 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -26.025 -8.953 -35.576 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -27.826 -8.061 -37.724 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -27.969 -9.453 -36.668 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -29.617 -7.251 -36.444 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -29.238 -8.279 -35.076 1.00 0.00 H new ATOM 21 N THR A 3 -25.031 -5.083 -34.657 1.00 0.00 N ATOM 22 CA THR A 3 -24.160 -3.955 -34.965 1.00 0.00 C ATOM 23 C THR A 3 -22.999 -3.890 -33.978 1.00 0.00 C ATOM 24 O THR A 3 -22.774 -4.823 -33.207 1.00 0.00 O ATOM 25 CB THR A 3 -24.954 -2.650 -34.909 1.00 0.00 C ATOM 26 OG1 THR A 3 -24.183 -1.602 -35.482 1.00 0.00 O ATOM 27 CG2 THR A 3 -25.279 -2.310 -33.454 1.00 0.00 C ATOM 0 H THR A 3 -25.081 -5.324 -33.667 1.00 0.00 H new ATOM 0 HA THR A 3 -23.761 -4.093 -35.970 1.00 0.00 H new ATOM 0 HB THR A 3 -25.882 -2.766 -35.468 1.00 0.00 H new ATOM 0 HG1 THR A 3 -24.692 -0.765 -35.448 1.00 0.00 H new ATOM 0 HG21 THR A 3 -25.845 -1.379 -33.416 1.00 0.00 H new ATOM 0 HG22 THR A 3 -25.871 -3.113 -33.016 1.00 0.00 H new ATOM 0 HG23 THR A 3 -24.352 -2.195 -32.892 1.00 0.00 H new ATOM 35 N THR A 4 -22.266 -2.782 -34.006 1.00 0.00 N ATOM 36 CA THR A 4 -21.130 -2.606 -33.108 1.00 0.00 C ATOM 37 C THR A 4 -21.093 -1.181 -32.566 1.00 0.00 C ATOM 38 O THR A 4 -21.935 -0.352 -32.911 1.00 0.00 O ATOM 39 CB THR A 4 -19.826 -2.906 -33.850 1.00 0.00 C ATOM 40 OG1 THR A 4 -20.005 -2.605 -35.217 1.00 0.00 O ATOM 41 CG2 THR A 4 -19.480 -4.389 -33.712 1.00 0.00 C ATOM 0 H THR A 4 -22.436 -1.998 -34.636 1.00 0.00 H new ATOM 0 HA THR A 4 -21.240 -3.298 -32.273 1.00 0.00 H new ATOM 0 HB THR A 4 -19.020 -2.306 -33.429 1.00 0.00 H new ATOM 0 HG21 THR A 4 -18.551 -4.597 -34.242 1.00 0.00 H new ATOM 0 HG22 THR A 4 -19.360 -4.638 -32.658 1.00 0.00 H new ATOM 0 HG23 THR A 4 -20.283 -4.991 -34.138 1.00 0.00 H new ATOM 48 N THR A 5 -20.111 -0.903 -31.713 1.00 0.00 N ATOM 49 CA THR A 5 -19.974 0.426 -31.128 1.00 0.00 C ATOM 50 C THR A 5 -18.976 1.260 -31.925 1.00 0.00 C ATOM 51 O THR A 5 -18.031 0.730 -32.507 1.00 0.00 O ATOM 52 CB THR A 5 -19.504 0.312 -29.677 1.00 0.00 C ATOM 53 OG1 THR A 5 -18.329 -0.468 -29.643 1.00 0.00 O ATOM 54 CG2 THR A 5 -20.579 -0.380 -28.837 1.00 0.00 C ATOM 0 H THR A 5 -19.404 -1.575 -31.414 1.00 0.00 H new ATOM 0 HA THR A 5 -20.946 0.918 -31.156 1.00 0.00 H new ATOM 0 HB THR A 5 -19.315 1.307 -29.275 1.00 0.00 H new ATOM 0 HG21 THR A 5 -20.239 -0.459 -27.804 1.00 0.00 H new ATOM 0 HG22 THR A 5 -21.500 0.203 -28.873 1.00 0.00 H new ATOM 0 HG23 THR A 5 -20.765 -1.378 -29.235 1.00 0.00 H new ATOM 61 N PRO A 6 -19.173 2.551 -31.954 1.00 0.00 N ATOM 62 CA PRO A 6 -18.287 3.489 -32.695 1.00 0.00 C ATOM 63 C PRO A 6 -16.810 3.181 -32.465 1.00 0.00 C ATOM 64 O PRO A 6 -16.381 2.955 -31.334 1.00 0.00 O ATOM 65 CB PRO A 6 -18.648 4.876 -32.138 1.00 0.00 C ATOM 66 CG PRO A 6 -19.717 4.670 -31.105 1.00 0.00 C ATOM 67 CD PRO A 6 -20.265 3.256 -31.286 1.00 0.00 C ATOM 0 HA PRO A 6 -18.434 3.415 -33.773 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -17.773 5.354 -31.697 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -19.002 5.531 -32.934 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -19.310 4.798 -30.102 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -20.511 5.407 -31.223 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -20.514 2.796 -30.330 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -21.174 3.251 -31.888 1.00 0.00 H new ATOM 75 N LEU A 7 -16.038 3.172 -33.548 1.00 0.00 N ATOM 76 CA LEU A 7 -14.610 2.890 -33.453 1.00 0.00 C ATOM 77 C LEU A 7 -13.883 4.030 -32.746 1.00 0.00 C ATOM 78 O LEU A 7 -14.073 5.200 -33.079 1.00 0.00 O ATOM 79 CB LEU A 7 -14.022 2.697 -34.852 1.00 0.00 C ATOM 80 CG LEU A 7 -14.245 3.963 -35.679 1.00 0.00 C ATOM 81 CD1 LEU A 7 -12.922 4.714 -35.832 1.00 0.00 C ATOM 82 CD2 LEU A 7 -14.776 3.581 -37.063 1.00 0.00 C ATOM 0 H LEU A 7 -16.374 3.355 -34.494 1.00 0.00 H new ATOM 0 HA LEU A 7 -14.477 1.976 -32.874 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -12.956 2.478 -34.783 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -14.492 1.843 -35.341 1.00 0.00 H new ATOM 0 HG LEU A 7 -14.969 4.602 -35.174 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -13.082 5.617 -36.422 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -12.542 4.987 -34.847 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -12.197 4.075 -36.336 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -14.935 4.483 -37.653 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -14.052 2.941 -37.567 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -15.720 3.046 -36.956 1.00 0.00 H new ATOM 94 N LYS A 8 -13.053 3.680 -31.770 1.00 0.00 N ATOM 95 CA LYS A 8 -12.302 4.684 -31.023 1.00 0.00 C ATOM 96 C LYS A 8 -11.102 4.048 -30.329 1.00 0.00 C ATOM 97 O LYS A 8 -10.949 4.174 -29.114 1.00 0.00 O ATOM 98 CB LYS A 8 -13.208 5.343 -29.981 1.00 0.00 C ATOM 99 CG LYS A 8 -13.931 4.263 -29.176 1.00 0.00 C ATOM 100 CD LYS A 8 -14.451 4.863 -27.867 1.00 0.00 C ATOM 101 CE LYS A 8 -15.159 3.778 -27.054 1.00 0.00 C ATOM 102 NZ LYS A 8 -14.286 3.355 -25.923 1.00 0.00 N ATOM 0 H LYS A 8 -12.883 2.717 -31.479 1.00 0.00 H new ATOM 0 HA LYS A 8 -11.944 5.439 -31.722 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -12.617 5.972 -29.316 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -13.933 5.992 -30.473 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -14.759 3.856 -29.756 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -13.253 3.436 -28.965 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -13.624 5.281 -27.293 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -15.139 5.682 -28.078 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -16.108 4.155 -26.673 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -15.388 2.923 -27.690 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -14.767 2.617 -25.370 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -13.391 2.979 -26.297 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -14.089 4.173 -25.312 1.00 0.00 H new HETATM 116 N NH2 A 9 -10.238 3.369 -31.031 1.00 0.00 N TER 119 NH2 A 9 HETATM 120 O A2G A 10 -18.006 -3.374 -36.143 1.00 0.00 O HETATM 121 C1 A2G A 10 -18.799 -2.246 -35.853 1.00 0.00 C HETATM 122 C2 A2G A 10 -19.144 -1.551 -37.172 1.00 0.00 C HETATM 123 N2 A2G A 10 -19.961 -0.371 -36.920 1.00 0.00 N HETATM 124 C3 A2G A 10 -19.898 -2.531 -38.073 1.00 0.00 C HETATM 125 O3 A2G A 10 -20.107 -1.938 -39.347 1.00 0.00 O HETATM 126 C4 A2G A 10 -19.076 -3.811 -38.235 1.00 0.00 C HETATM 127 O4 A2G A 10 -17.887 -3.522 -38.956 1.00 0.00 O HETATM 128 C5 A2G A 10 -18.714 -4.364 -36.855 1.00 0.00 C HETATM 129 C6 A2G A 10 -17.819 -5.594 -37.010 1.00 0.00 C HETATM 130 O6 A2G A 10 -16.502 -5.181 -37.345 1.00 0.00 O HETATM 131 C7 A2G A 10 -19.544 0.842 -37.271 1.00 0.00 C HETATM 132 O7 A2G A 10 -18.461 1.045 -37.821 1.00 0.00 O HETATM 133 C8 A2G A 10 -20.527 1.985 -37.037 1.00 0.00 C HETATM 0 HO4 A2G A 10 -17.109 -3.807 -38.432 1.00 0.00 H new HETATM 0 HO3 A2G A 10 -19.346 -2.141 -39.931 1.00 0.00 H new HETATM 0 HN2 A2G A 10 -20.868 -0.477 -36.467 1.00 0.00 H new HETATM 0 H8B A2G A 10 -21.438 1.804 -37.607 1.00 0.00 H new HETATM 0 H8A A2G A 10 -20.769 2.045 -35.976 1.00 0.00 H new HETATM 0 H8 A2G A 10 -20.077 2.924 -37.361 1.00 0.00 H new HETATM 0 H6 A2G A 10 -18.215 -6.250 -37.786 1.00 0.00 H new HETATM 0 H5 A2G A 10 -19.624 -4.641 -36.322 1.00 0.00 H new HETATM 0 H4 A2G A 10 -19.661 -4.551 -38.781 1.00 0.00 H new HETATM 0 H3 A2G A 10 -20.861 -2.772 -37.622 1.00 0.00 H new HETATM 0 H2 A2G A 10 -18.226 -1.235 -37.667 1.00 0.00 H new HETATM 0 H15 A2G A 10 -16.267 -4.384 -36.825 1.00 0.00 H new HETATM 0 H14 A2G A 10 -17.807 -6.168 -36.083 1.00 0.00 H new HETATM 148 O A2G A 11 -17.166 0.733 -28.015 1.00 0.00 O HETATM 149 C1 A2G A 11 -17.181 0.300 -29.356 1.00 0.00 C HETATM 150 C2 A2G A 11 -15.949 -0.578 -29.589 1.00 0.00 C HETATM 151 N2 A2G A 11 -15.919 -1.045 -30.969 1.00 0.00 N HETATM 152 C3 A2G A 11 -15.993 -1.770 -28.630 1.00 0.00 C HETATM 153 O3 A2G A 11 -14.792 -2.517 -28.749 1.00 0.00 O HETATM 154 C4 A2G A 11 -16.138 -1.263 -27.193 1.00 0.00 C HETATM 155 O4 A2G A 11 -14.964 -0.558 -26.819 1.00 0.00 O HETATM 156 C5 A2G A 11 -17.345 -0.327 -27.102 1.00 0.00 C HETATM 157 C6 A2G A 11 -17.445 0.252 -25.690 1.00 0.00 C HETATM 158 O6 A2G A 11 -18.802 0.544 -25.391 1.00 0.00 O HETATM 159 C7 A2G A 11 -14.888 -0.778 -31.763 1.00 0.00 C HETATM 160 O7 A2G A 11 -13.908 -0.132 -31.394 1.00 0.00 O HETATM 161 C8 A2G A 11 -14.962 -1.346 -33.177 1.00 0.00 C HETATM 0 HO4 A2G A 11 -15.033 0.373 -27.116 1.00 0.00 H new HETATM 0 HO3 A2G A 11 -14.176 -2.263 -28.030 1.00 0.00 H new HETATM 0 HN2 A2G A 11 -16.704 -1.587 -31.332 1.00 0.00 H new HETATM 0 H8B A2G A 11 -15.031 -2.433 -33.129 1.00 0.00 H new HETATM 0 H8A A2G A 11 -15.842 -0.949 -33.683 1.00 0.00 H new HETATM 0 H8 A2G A 11 -14.066 -1.063 -33.730 1.00 0.00 H new HETATM 0 H6 A2G A 11 -16.842 1.157 -25.613 1.00 0.00 H new HETATM 0 H5 A2G A 11 -18.254 -0.881 -27.333 1.00 0.00 H new HETATM 0 H4 A2G A 11 -16.283 -2.110 -26.522 1.00 0.00 H new HETATM 0 H3 A2G A 11 -16.843 -2.406 -28.879 1.00 0.00 H new HETATM 0 H2 A2G A 11 -15.047 0.005 -29.402 1.00 0.00 H new HETATM 0 H15 A2G A 11 -18.865 0.913 -24.486 1.00 0.00 H new HETATM 0 H14 A2G A 11 -17.047 -0.458 -24.965 1.00 0.00 H new