USER MOD reduce.3.24.130724 H: found=0, std=0, add=82, 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 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+ -134:sc= -0.0524 (180deg=-0.194) USER MOD Single : A 8 DTH OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 23.684 24.982 12.951 1.00 0.00 N ATOM 2 CA ALA A 1 23.654 26.409 13.135 1.00 0.00 C ATOM 3 C ALA A 1 22.537 26.983 13.992 1.00 0.00 C ATOM 4 O ALA A 1 22.476 28.156 14.330 1.00 0.00 O ATOM 5 CB ALA A 1 23.551 27.066 11.763 1.00 0.00 C ATOM 0 H1 ALA A 1 24.654 24.634 13.092 1.00 0.00 H new ATOM 0 H3 ALA A 1 23.370 24.750 11.987 1.00 0.00 H new ATOM 0 HA ALA A 1 24.573 26.624 13.681 1.00 0.00 H new ATOM 0 HB1 ALA A 1 23.527 28.150 11.879 1.00 0.00 H new ATOM 0 HB2 ALA A 1 24.414 26.785 11.159 1.00 0.00 H new ATOM 0 HB3 ALA A 1 22.638 26.734 11.268 1.00 0.00 H new ATOM 11 N ALA A 2 21.498 26.174 14.223 1.00 0.00 N ATOM 12 CA ALA A 2 20.316 26.543 14.986 1.00 0.00 C ATOM 13 C ALA A 2 20.492 26.394 16.489 1.00 0.00 C ATOM 14 O ALA A 2 19.826 27.071 17.277 1.00 0.00 O ATOM 15 CB ALA A 2 19.183 25.768 14.330 1.00 0.00 C ATOM 0 H ALA A 2 21.462 25.217 13.871 1.00 0.00 H new ATOM 0 HA ALA A 2 20.089 27.608 14.946 1.00 0.00 H new ATOM 0 HB1 ALA A 2 18.247 25.987 14.844 1.00 0.00 H new ATOM 0 HB2 ALA A 2 19.100 26.062 13.284 1.00 0.00 H new ATOM 0 HB3 ALA A 2 19.390 24.700 14.392 1.00 0.00 H new ATOM 21 N ARG A 3 21.516 25.657 16.923 1.00 0.00 N ATOM 22 CA ARG A 3 21.960 25.447 18.282 1.00 0.00 C ATOM 23 C ARG A 3 23.419 25.813 18.521 1.00 0.00 C ATOM 24 O ARG A 3 23.798 25.982 19.682 1.00 0.00 O ATOM 25 CB ARG A 3 21.645 24.012 18.695 1.00 0.00 C ATOM 26 CG ARG A 3 22.210 22.865 17.841 1.00 0.00 C ATOM 27 CD ARG A 3 21.916 21.477 18.414 1.00 0.00 C ATOM 28 NE ARG A 3 22.413 20.414 17.540 1.00 0.00 N ATOM 29 CZ ARG A 3 21.910 19.183 17.334 1.00 0.00 C ATOM 30 NH1 ARG A 3 22.530 18.482 16.374 1.00 0.00 N ATOM 31 NH2 ARG A 3 20.823 18.657 17.920 1.00 0.00 N ATOM 0 H ARG A 3 22.103 25.149 16.262 1.00 0.00 H new ATOM 0 HA ARG A 3 21.407 26.137 18.920 1.00 0.00 H new ATOM 0 HB2 ARG A 3 22.003 23.874 19.715 1.00 0.00 H new ATOM 0 HB3 ARG A 3 20.561 23.904 18.720 1.00 0.00 H new ATOM 0 HG2 ARG A 3 21.793 22.931 16.836 1.00 0.00 H new ATOM 0 HG3 ARG A 3 23.289 22.990 17.747 1.00 0.00 H new ATOM 0 HD2 ARG A 3 22.377 21.384 19.398 1.00 0.00 H new ATOM 0 HD3 ARG A 3 20.841 21.361 18.553 1.00 0.00 H new ATOM 0 HE ARG A 3 23.258 20.637 17.014 1.00 0.00 H new ATOM 0 HH11 ARG A 3 23.315 18.893 15.869 1.00 0.00 H new ATOM 0 HH12 ARG A 3 22.217 17.538 16.149 1.00 0.00 H new ATOM 0 HH21 ARG A 3 20.292 19.206 18.596 1.00 0.00 H new ATOM 0 HH22 ARG A 3 20.528 17.708 17.689 1.00 0.00 H new HETATM 45 N DVA A 4 24.230 25.774 17.453 1.00 0.00 N HETATM 46 CA DVA A 4 25.606 26.232 17.559 1.00 0.00 C HETATM 47 CB DVA A 4 25.744 27.612 16.922 1.00 0.00 C HETATM 48 CG1 DVA A 4 24.846 28.702 17.497 1.00 0.00 C HETATM 49 CG2 DVA A 4 27.194 28.087 16.941 1.00 0.00 C HETATM 50 C DVA A 4 26.561 25.255 16.884 1.00 0.00 C HETATM 51 O DVA A 4 26.684 25.239 15.660 1.00 0.00 O HETATM 0 HG23 DVA A 4 27.545 28.144 17.971 1.00 0.00 H new HETATM 0 HG22 DVA A 4 27.814 27.384 16.385 1.00 0.00 H new HETATM 0 HG21 DVA A 4 27.260 29.073 16.480 1.00 0.00 H new HETATM 0 HG13 DVA A 4 23.802 28.414 17.376 1.00 0.00 H new HETATM 0 HG12 DVA A 4 25.066 28.833 18.557 1.00 0.00 H new HETATM 0 HG11 DVA A 4 25.028 29.639 16.970 1.00 0.00 H new HETATM 0 HB DVA A 4 25.401 27.457 15.899 1.00 0.00 H new HETATM 0 HA DVA A 4 25.866 26.291 18.616 1.00 0.00 H new HETATM 61 N DPR A 5 27.245 24.381 17.622 1.00 0.00 N HETATM 62 CA DPR A 5 28.296 23.471 17.227 1.00 0.00 C HETATM 63 CB DPR A 5 28.721 22.661 18.447 1.00 0.00 C HETATM 64 CG DPR A 5 27.486 22.709 19.342 1.00 0.00 C HETATM 65 CD DPR A 5 26.963 24.112 19.022 1.00 0.00 C HETATM 66 C DPR A 5 29.462 24.246 16.616 1.00 0.00 C HETATM 67 O DPR A 5 29.620 25.449 16.831 1.00 0.00 O HETATM 0 HG3 DPR A 5 26.764 21.931 19.094 1.00 0.00 H new HETATM 0 HG2 DPR A 5 27.734 22.590 20.397 1.00 0.00 H new HETATM 0 HD3 DPR A 5 27.445 24.854 19.658 1.00 0.00 H new HETATM 0 HD2 DPR A 5 25.892 24.174 19.215 1.00 0.00 H new HETATM 0 HB3 DPR A 5 28.985 21.638 18.179 1.00 0.00 H new HETATM 0 HB2 DPR A 5 29.591 23.097 18.937 1.00 0.00 H new HETATM 0 HA DPR A 5 27.938 22.782 16.462 1.00 0.00 H new ATOM 75 N ARG A 6 30.280 23.510 15.864 1.00 0.00 N ATOM 76 CA ARG A 6 31.441 24.058 15.201 1.00 0.00 C ATOM 77 C ARG A 6 31.191 24.751 13.868 1.00 0.00 C ATOM 78 O ARG A 6 32.037 25.425 13.276 1.00 0.00 O ATOM 79 CB ARG A 6 32.454 22.960 14.880 1.00 0.00 C ATOM 80 CG ARG A 6 33.022 22.261 16.120 1.00 0.00 C ATOM 81 CD ARG A 6 34.086 21.220 15.763 1.00 0.00 C ATOM 82 NE ARG A 6 33.807 20.338 14.628 1.00 0.00 N ATOM 83 CZ ARG A 6 33.144 19.181 14.744 1.00 0.00 C ATOM 84 NH1 ARG A 6 33.106 18.257 13.778 1.00 0.00 N ATOM 85 NH2 ARG A 6 32.525 18.788 15.875 1.00 0.00 N ATOM 0 H ARG A 6 30.146 22.512 15.703 1.00 0.00 H new ATOM 0 HA ARG A 6 31.791 24.797 15.921 1.00 0.00 H new ATOM 0 HB2 ARG A 6 31.979 22.216 14.241 1.00 0.00 H new ATOM 0 HB3 ARG A 6 33.276 23.392 14.310 1.00 0.00 H new ATOM 0 HG2 ARG A 6 33.455 23.006 16.788 1.00 0.00 H new ATOM 0 HG3 ARG A 6 32.212 21.777 16.665 1.00 0.00 H new ATOM 0 HD2 ARG A 6 35.019 21.747 15.560 1.00 0.00 H new ATOM 0 HD3 ARG A 6 34.256 20.597 16.641 1.00 0.00 H new ATOM 0 HE ARG A 6 34.134 20.619 13.704 1.00 0.00 H new ATOM 0 HH11 ARG A 6 33.598 18.417 12.899 1.00 0.00 H new ATOM 0 HH12 ARG A 6 32.585 17.392 13.920 1.00 0.00 H new ATOM 0 HH21 ARG A 6 32.547 19.385 16.702 1.00 0.00 H new ATOM 0 HH22 ARG A 6 32.035 17.894 15.904 1.00 0.00 H new HETATM 99 N DLE A 7 30.014 24.437 13.321 1.00 0.00 N HETATM 100 CA DLE A 7 29.515 24.817 12.016 1.00 0.00 C HETATM 101 CB DLE A 7 28.542 25.986 12.196 1.00 0.00 C HETATM 102 CG DLE A 7 29.083 27.284 12.790 1.00 0.00 C HETATM 103 CD1 DLE A 7 30.059 28.071 11.912 1.00 0.00 C HETATM 104 CD2 DLE A 7 28.009 28.280 13.192 1.00 0.00 C HETATM 105 C DLE A 7 28.749 23.718 11.304 1.00 0.00 C HETATM 106 O DLE A 7 28.434 22.682 11.886 1.00 0.00 O HETATM 0 HD23 DLE A 7 27.418 28.551 12.317 1.00 0.00 H new HETATM 0 HD22 DLE A 7 27.359 27.831 13.944 1.00 0.00 H new HETATM 0 HD21 DLE A 7 28.478 29.174 13.604 1.00 0.00 H new HETATM 0 HD13 DLE A 7 30.930 27.454 11.693 1.00 0.00 H new HETATM 0 HD12 DLE A 7 29.567 28.348 10.980 1.00 0.00 H new HETATM 0 HD11 DLE A 7 30.375 28.972 12.437 1.00 0.00 H new HETATM 0 HG DLE A 7 29.610 26.887 13.658 1.00 0.00 H new HETATM 0 HB3 DLE A 7 28.115 26.218 11.220 1.00 0.00 H new HETATM 0 HB2 DLE A 7 27.723 25.645 12.830 1.00 0.00 H new HETATM 0 HA DLE A 7 30.389 25.063 11.412 1.00 0.00 H new HETATM 118 N DTH A 8 28.433 23.968 10.029 1.00 0.00 N HETATM 119 CA DTH A 8 27.817 22.916 9.257 1.00 0.00 C HETATM 120 CB DTH A 8 28.050 23.090 7.760 1.00 0.00 C HETATM 121 CG2 DTH A 8 29.472 22.944 7.203 1.00 0.00 C HETATM 122 OG1 DTH A 8 27.150 22.333 6.998 1.00 0.00 O HETATM 123 C DTH A 8 26.324 22.780 9.529 1.00 0.00 C HETATM 124 O DTH A 8 25.644 23.809 9.566 1.00 0.00 O HETATM 0 HG23 DTH A 8 30.122 23.686 7.667 1.00 0.00 H new HETATM 0 HG22 DTH A 8 29.848 21.944 7.422 1.00 0.00 H new HETATM 0 HG21 DTH A 8 29.458 23.098 6.124 1.00 0.00 H new HETATM 0 HG1 DTH A 8 27.330 22.473 6.045 1.00 0.00 H new HETATM 0 HB DTH A 8 27.862 24.158 7.653 1.00 0.00 H new HETATM 0 HA DTH A 8 28.305 21.997 9.584 1.00 0.00 H new HETATM 0 H DTH A 8 28.950 24.711 9.558 1.00 0.00 H new ATOM 132 N PRO A 9 25.789 21.596 9.811 1.00 0.00 N ATOM 133 CA PRO A 9 24.385 21.377 10.099 1.00 0.00 C ATOM 134 C PRO A 9 23.853 22.079 11.336 1.00 0.00 C ATOM 135 O PRO A 9 22.668 22.410 11.392 1.00 0.00 O ATOM 136 CB PRO A 9 24.357 19.868 10.362 1.00 0.00 C ATOM 137 CG PRO A 9 25.502 19.237 9.576 1.00 0.00 C ATOM 138 CD PRO A 9 26.540 20.358 9.732 1.00 0.00 C ATOM 0 HA PRO A 9 23.767 21.760 9.287 1.00 0.00 H new ATOM 0 HB2 PRO A 9 24.466 19.664 11.427 1.00 0.00 H new ATOM 0 HB3 PRO A 9 23.402 19.444 10.053 1.00 0.00 H new ATOM 0 HG2 PRO A 9 25.835 18.291 10.002 1.00 0.00 H new ATOM 0 HG3 PRO A 9 25.243 19.044 8.535 1.00 0.00 H new ATOM 0 HD2 PRO A 9 27.142 20.210 10.629 1.00 0.00 H new ATOM 0 HD3 PRO A 9 27.227 20.373 8.886 1.00 0.00 H new ATOM 146 N GLU A 10 24.712 22.354 12.312 1.00 0.00 N ATOM 147 CA GLU A 10 24.369 22.720 13.668 1.00 0.00 C ATOM 148 C GLU A 10 23.790 24.096 13.952 1.00 0.00 C ATOM 149 O GLU A 10 23.505 24.441 15.093 1.00 0.00 O ATOM 150 CB GLU A 10 25.694 22.555 14.404 1.00 0.00 C ATOM 151 CG GLU A 10 26.146 21.102 14.331 1.00 0.00 C ATOM 152 CD GLU A 10 25.216 20.143 15.061 1.00 0.00 C ATOM 153 OE1 GLU A 10 24.513 19.342 14.403 1.00 0.00 O ATOM 154 OE2 GLU A 10 24.990 20.372 16.269 1.00 0.00 O ATOM 0 H GLU A 10 25.721 22.324 12.162 1.00 0.00 H new ATOM 0 HA GLU A 10 23.533 22.093 13.977 1.00 0.00 H new ATOM 0 HB2 GLU A 10 26.450 23.203 13.961 1.00 0.00 H new ATOM 0 HB3 GLU A 10 25.583 22.859 15.445 1.00 0.00 H new ATOM 0 HG2 GLU A 10 26.216 20.803 13.285 1.00 0.00 H new ATOM 0 HG3 GLU A 10 27.147 21.019 14.754 1.00 0.00 H new TER 161 GLU A 10