USER MOD reduce.3.24.130724 H: found=0, std=0, add=81, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 83 hydrogens (34 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 NoAdj-H: A 1 ALA H1 : A 1 ALA N : A 10 GLU C :(NH2R) USER MOD NoAdj-H: A 1 ALA H2 : A 1 ALA N : A 10 GLU C :(NH2R) USER MOD NoAdj-H: A 4 DVA H2 : A 4 DVA N : A 3 ARG C :(H bumps) USER MOD NoAdj-H: A 4 DVA H : A 4 DVA N : A 3 ARG C :(H bumps) USER MOD NoAdj-H: A 5 DPR H : A 5 DPR N : A 4 DVA C :(H bumps) USER MOD NoAdj-H: A 7 DLE H2 : A 7 DLE N : A 6 ARG C :(H bumps) USER MOD NoAdj-H: A 7 DLE H : A 7 DLE N : A 6 ARG C :(H bumps) USER MOD NoAdj-H: A 8 DTH HN2 : A 8 DTH N : A 7 DLE C :(H bumps) USER MOD Single : A 1 ALA N :NH3+ -121:sc= -0.562 (180deg=-1.9) USER MOD Single : A 8 DTH OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 23.005 24.894 12.797 1.00 0.00 N ATOM 2 CA ALA A 1 23.013 26.317 12.571 1.00 0.00 C ATOM 3 C ALA A 1 22.118 27.159 13.477 1.00 0.00 C ATOM 4 O ALA A 1 22.229 28.372 13.624 1.00 0.00 O ATOM 5 CB ALA A 1 22.627 26.560 11.118 1.00 0.00 C ATOM 0 H3 ALA A 1 23.968 24.573 13.024 1.00 0.00 H new ATOM 0 HA ALA A 1 24.023 26.647 12.814 1.00 0.00 H new ATOM 0 HB1 ALA A 1 22.624 27.631 10.916 1.00 0.00 H new ATOM 0 HB2 ALA A 1 23.347 26.069 10.463 1.00 0.00 H new ATOM 0 HB3 ALA A 1 21.633 26.154 10.933 1.00 0.00 H new ATOM 11 N ALA A 2 21.296 26.446 14.239 1.00 0.00 N ATOM 12 CA ALA A 2 20.359 26.881 15.257 1.00 0.00 C ATOM 13 C ALA A 2 20.691 26.345 16.643 1.00 0.00 C ATOM 14 O ALA A 2 20.091 26.774 17.628 1.00 0.00 O ATOM 15 CB ALA A 2 18.948 26.483 14.801 1.00 0.00 C ATOM 0 H ALA A 2 21.272 25.431 14.143 1.00 0.00 H new ATOM 0 HA ALA A 2 20.424 27.964 15.362 1.00 0.00 H new ATOM 0 HB1 ALA A 2 18.221 26.799 15.549 1.00 0.00 H new ATOM 0 HB2 ALA A 2 18.723 26.966 13.850 1.00 0.00 H new ATOM 0 HB3 ALA A 2 18.897 25.401 14.679 1.00 0.00 H new ATOM 21 N ARG A 3 21.553 25.335 16.758 1.00 0.00 N ATOM 22 CA ARG A 3 21.934 24.817 18.056 1.00 0.00 C ATOM 23 C ARG A 3 23.281 25.410 18.453 1.00 0.00 C ATOM 24 O ARG A 3 23.471 25.666 19.634 1.00 0.00 O ATOM 25 CB ARG A 3 21.982 23.292 18.019 1.00 0.00 C ATOM 26 CG ARG A 3 22.202 22.568 19.342 1.00 0.00 C ATOM 27 CD ARG A 3 22.396 21.066 19.127 1.00 0.00 C ATOM 28 NE ARG A 3 22.819 20.533 20.416 1.00 0.00 N ATOM 29 CZ ARG A 3 23.148 19.263 20.718 1.00 0.00 C ATOM 30 NH1 ARG A 3 23.436 18.886 21.968 1.00 0.00 N ATOM 31 NH2 ARG A 3 23.148 18.287 19.798 1.00 0.00 N ATOM 0 H ARG A 3 21.995 24.866 15.967 1.00 0.00 H new ATOM 0 HA ARG A 3 21.195 25.103 18.804 1.00 0.00 H new ATOM 0 HB2 ARG A 3 21.045 22.935 17.591 1.00 0.00 H new ATOM 0 HB3 ARG A 3 22.778 22.996 17.336 1.00 0.00 H new ATOM 0 HG2 ARG A 3 23.076 22.982 19.845 1.00 0.00 H new ATOM 0 HG3 ARG A 3 21.348 22.737 19.998 1.00 0.00 H new ATOM 0 HD2 ARG A 3 21.471 20.596 18.794 1.00 0.00 H new ATOM 0 HD3 ARG A 3 23.146 20.874 18.359 1.00 0.00 H new ATOM 0 HE ARG A 3 22.872 21.204 21.182 1.00 0.00 H new ATOM 0 HH11 ARG A 3 23.410 19.569 22.725 1.00 0.00 H new ATOM 0 HH12 ARG A 3 23.682 17.916 22.164 1.00 0.00 H new ATOM 0 HH21 ARG A 3 22.893 18.496 18.833 1.00 0.00 H new ATOM 0 HH22 ARG A 3 23.403 17.336 20.064 1.00 0.00 H new HETATM 45 N DVA A 4 24.248 25.605 17.542 1.00 0.00 N HETATM 46 CA DVA A 4 25.538 26.227 17.743 1.00 0.00 C HETATM 47 CB DVA A 4 25.576 27.415 16.780 1.00 0.00 C HETATM 48 CG1 DVA A 4 24.533 28.494 17.047 1.00 0.00 C HETATM 49 CG2 DVA A 4 26.869 28.206 16.625 1.00 0.00 C HETATM 50 C DVA A 4 26.619 25.191 17.499 1.00 0.00 C HETATM 51 O DVA A 4 26.359 24.430 16.568 1.00 0.00 O HETATM 0 HG23 DVA A 4 27.154 28.629 17.588 1.00 0.00 H new HETATM 0 HG22 DVA A 4 27.660 27.545 16.271 1.00 0.00 H new HETATM 0 HG21 DVA A 4 26.719 29.011 15.905 1.00 0.00 H new HETATM 0 HG13 DVA A 4 23.535 28.062 16.971 1.00 0.00 H new HETATM 0 HG12 DVA A 4 24.677 28.900 18.048 1.00 0.00 H new HETATM 0 HG11 DVA A 4 24.640 29.293 16.313 1.00 0.00 H new HETATM 0 HB DVA A 4 25.396 26.835 15.875 1.00 0.00 H new HETATM 0 HA DVA A 4 25.706 26.594 18.756 1.00 0.00 H new HETATM 61 N DPR A 5 27.856 25.201 18.012 1.00 0.00 N HETATM 62 CA DPR A 5 28.901 24.231 17.769 1.00 0.00 C HETATM 63 CB DPR A 5 29.622 24.204 19.116 1.00 0.00 C HETATM 64 CG DPR A 5 29.611 25.683 19.517 1.00 0.00 C HETATM 65 CD DPR A 5 28.306 26.219 18.943 1.00 0.00 C HETATM 66 C DPR A 5 29.896 24.487 16.646 1.00 0.00 C HETATM 67 O DPR A 5 30.145 25.628 16.293 1.00 0.00 O HETATM 0 HG3 DPR A 5 29.648 25.802 20.600 1.00 0.00 H new HETATM 0 HG2 DPR A 5 30.472 26.212 19.109 1.00 0.00 H new HETATM 0 HD3 DPR A 5 28.459 27.173 18.440 1.00 0.00 H new HETATM 0 HD2 DPR A 5 27.570 26.388 19.729 1.00 0.00 H new HETATM 0 HB3 DPR A 5 29.102 23.581 19.844 1.00 0.00 H new HETATM 0 HB2 DPR A 5 30.636 23.813 19.028 1.00 0.00 H new HETATM 0 HA DPR A 5 28.446 23.305 17.417 1.00 0.00 H new ATOM 75 N ARG A 6 30.549 23.442 16.116 1.00 0.00 N ATOM 76 CA ARG A 6 31.629 23.520 15.157 1.00 0.00 C ATOM 77 C ARG A 6 31.258 24.109 13.804 1.00 0.00 C ATOM 78 O ARG A 6 32.225 24.299 13.056 1.00 0.00 O ATOM 79 CB ARG A 6 32.186 22.104 15.022 1.00 0.00 C ATOM 80 CG ARG A 6 33.710 22.162 15.045 1.00 0.00 C ATOM 81 CD ARG A 6 34.359 20.778 14.939 1.00 0.00 C ATOM 82 NE ARG A 6 34.015 20.043 13.719 1.00 0.00 N ATOM 83 CZ ARG A 6 34.672 20.121 12.555 1.00 0.00 C ATOM 84 NH1 ARG A 6 34.315 19.395 11.478 1.00 0.00 N ATOM 85 NH2 ARG A 6 35.683 20.972 12.355 1.00 0.00 N ATOM 0 H ARG A 6 30.317 22.480 16.365 1.00 0.00 H new ATOM 0 HA ARG A 6 32.372 24.225 15.530 1.00 0.00 H new ATOM 0 HB2 ARG A 6 31.821 21.477 15.836 1.00 0.00 H new ATOM 0 HB3 ARG A 6 31.841 21.651 14.092 1.00 0.00 H new ATOM 0 HG2 ARG A 6 34.058 22.785 14.221 1.00 0.00 H new ATOM 0 HG3 ARG A 6 34.037 22.642 15.968 1.00 0.00 H new ATOM 0 HD2 ARG A 6 35.442 20.893 14.987 1.00 0.00 H new ATOM 0 HD3 ARG A 6 34.063 20.183 15.803 1.00 0.00 H new ATOM 0 HE ARG A 6 33.208 19.420 13.760 1.00 0.00 H new ATOM 0 HH11 ARG A 6 33.520 18.759 11.533 1.00 0.00 H new ATOM 0 HH12 ARG A 6 34.840 19.481 10.608 1.00 0.00 H new ATOM 0 HH21 ARG A 6 35.981 21.595 13.106 1.00 0.00 H new ATOM 0 HH22 ARG A 6 36.156 20.998 11.452 1.00 0.00 H new HETATM 99 N DLE A 7 30.016 24.360 13.395 1.00 0.00 N HETATM 100 CA DLE A 7 29.634 24.775 12.057 1.00 0.00 C HETATM 101 CB DLE A 7 29.071 26.188 12.184 1.00 0.00 C HETATM 102 CG DLE A 7 28.050 26.502 13.272 1.00 0.00 C HETATM 103 CD1 DLE A 7 27.282 27.752 12.868 1.00 0.00 C HETATM 104 CD2 DLE A 7 27.034 25.373 13.480 1.00 0.00 C HETATM 105 C DLE A 7 28.714 23.747 11.412 1.00 0.00 C HETATM 106 O DLE A 7 28.129 22.918 12.095 1.00 0.00 O HETATM 0 HD23 DLE A 7 26.488 25.199 12.553 1.00 0.00 H new HETATM 0 HD22 DLE A 7 27.557 24.461 13.769 1.00 0.00 H new HETATM 0 HD21 DLE A 7 26.334 25.654 14.266 1.00 0.00 H new HETATM 0 HD13 DLE A 7 27.976 28.585 12.758 1.00 0.00 H new HETATM 0 HD12 DLE A 7 26.773 27.576 11.920 1.00 0.00 H new HETATM 0 HD11 DLE A 7 26.546 27.991 13.636 1.00 0.00 H new HETATM 0 HG DLE A 7 28.600 26.636 14.204 1.00 0.00 H new HETATM 0 HB3 DLE A 7 29.915 26.863 12.326 1.00 0.00 H new HETATM 0 HB2 DLE A 7 28.616 26.444 11.227 1.00 0.00 H new HETATM 0 HA DLE A 7 30.477 24.817 11.367 1.00 0.00 H new HETATM 118 N DTH A 8 28.621 23.740 10.072 1.00 0.00 N HETATM 119 CA DTH A 8 27.939 22.692 9.352 1.00 0.00 C HETATM 120 CB DTH A 8 28.300 22.754 7.866 1.00 0.00 C HETATM 121 CG2 DTH A 8 29.738 22.364 7.571 1.00 0.00 C HETATM 122 OG1 DTH A 8 27.684 21.747 7.101 1.00 0.00 O HETATM 123 C DTH A 8 26.423 22.782 9.524 1.00 0.00 C HETATM 124 O DTH A 8 25.809 23.833 9.370 1.00 0.00 O HETATM 0 HG23 DTH A 8 30.413 23.039 8.097 1.00 0.00 H new HETATM 0 HG22 DTH A 8 29.914 21.341 7.905 1.00 0.00 H new HETATM 0 HG21 DTH A 8 29.921 22.432 6.499 1.00 0.00 H new HETATM 0 HG1 DTH A 8 27.951 21.840 6.163 1.00 0.00 H new HETATM 0 HB DTH A 8 28.023 23.781 7.630 1.00 0.00 H new HETATM 0 HA DTH A 8 28.266 21.739 9.767 1.00 0.00 H new HETATM 0 H DTH A 8 29.237 24.383 9.574 1.00 0.00 H new ATOM 132 N PRO A 9 25.720 21.655 9.662 1.00 0.00 N ATOM 133 CA PRO A 9 24.291 21.715 9.912 1.00 0.00 C ATOM 134 C PRO A 9 23.815 22.329 11.213 1.00 0.00 C ATOM 135 O PRO A 9 22.612 22.610 11.228 1.00 0.00 O ATOM 136 CB PRO A 9 23.799 20.276 9.766 1.00 0.00 C ATOM 137 CG PRO A 9 24.968 19.439 10.292 1.00 0.00 C ATOM 138 CD PRO A 9 26.176 20.339 10.083 1.00 0.00 C ATOM 0 HA PRO A 9 23.868 22.418 9.194 1.00 0.00 H new ATOM 0 HB2 PRO A 9 22.891 20.103 10.343 1.00 0.00 H new ATOM 0 HB3 PRO A 9 23.568 20.035 8.728 1.00 0.00 H new ATOM 0 HG2 PRO A 9 24.836 19.183 11.343 1.00 0.00 H new ATOM 0 HG3 PRO A 9 25.067 18.501 9.745 1.00 0.00 H new ATOM 0 HD2 PRO A 9 26.751 20.417 11.006 1.00 0.00 H new ATOM 0 HD3 PRO A 9 26.838 19.911 9.330 1.00 0.00 H new ATOM 146 N GLU A 10 24.648 22.565 12.226 1.00 0.00 N ATOM 147 CA GLU A 10 24.122 22.815 13.556 1.00 0.00 C ATOM 148 C GLU A 10 23.556 24.203 13.805 1.00 0.00 C ATOM 149 O GLU A 10 23.743 24.797 14.877 1.00 0.00 O ATOM 150 CB GLU A 10 25.116 22.327 14.604 1.00 0.00 C ATOM 151 CG GLU A 10 25.229 20.813 14.483 1.00 0.00 C ATOM 152 CD GLU A 10 26.089 20.212 15.581 1.00 0.00 C ATOM 153 OE1 GLU A 10 27.326 20.063 15.438 1.00 0.00 O ATOM 154 OE2 GLU A 10 25.622 20.013 16.723 1.00 0.00 O ATOM 0 H GLU A 10 25.665 22.587 12.150 1.00 0.00 H new ATOM 0 HA GLU A 10 23.214 22.219 13.648 1.00 0.00 H new ATOM 0 HB2 GLU A 10 26.089 22.794 14.452 1.00 0.00 H new ATOM 0 HB3 GLU A 10 24.782 22.605 15.604 1.00 0.00 H new ATOM 0 HG2 GLU A 10 24.233 20.372 14.522 1.00 0.00 H new ATOM 0 HG3 GLU A 10 25.653 20.559 13.512 1.00 0.00 H new TER 161 GLU A 10