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+ -138:sc= -0.0735 (180deg=-0.603) USER MOD Single : A 8 DTH OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 23.205 24.953 12.827 1.00 0.00 N ATOM 2 CA ALA A 1 23.032 26.393 12.878 1.00 0.00 C ATOM 3 C ALA A 1 21.750 26.834 13.562 1.00 0.00 C ATOM 4 O ALA A 1 21.376 28.001 13.440 1.00 0.00 O ATOM 5 CB ALA A 1 23.190 26.982 11.488 1.00 0.00 C ATOM 0 H3 ALA A 1 24.194 24.714 13.043 1.00 0.00 H new ATOM 0 HA ALA A 1 23.822 26.792 13.514 1.00 0.00 H new ATOM 0 HB1 ALA A 1 23.059 28.063 11.534 1.00 0.00 H new ATOM 0 HB2 ALA A 1 24.185 26.753 11.107 1.00 0.00 H new ATOM 0 HB3 ALA A 1 22.440 26.553 10.824 1.00 0.00 H new ATOM 11 N ALA A 2 21.072 26.016 14.359 1.00 0.00 N ATOM 12 CA ALA A 2 20.003 26.417 15.257 1.00 0.00 C ATOM 13 C ALA A 2 20.490 26.337 16.696 1.00 0.00 C ATOM 14 O ALA A 2 19.761 26.673 17.622 1.00 0.00 O ATOM 15 CB ALA A 2 18.717 25.686 14.886 1.00 0.00 C ATOM 0 H ALA A 2 21.262 25.015 14.396 1.00 0.00 H new ATOM 0 HA ALA A 2 19.727 27.466 15.147 1.00 0.00 H new ATOM 0 HB1 ALA A 2 17.918 25.990 15.562 1.00 0.00 H new ATOM 0 HB2 ALA A 2 18.440 25.935 13.862 1.00 0.00 H new ATOM 0 HB3 ALA A 2 18.873 24.610 14.969 1.00 0.00 H new ATOM 21 N ARG A 3 21.606 25.656 16.965 1.00 0.00 N ATOM 22 CA ARG A 3 22.175 25.315 18.255 1.00 0.00 C ATOM 23 C ARG A 3 23.573 25.857 18.492 1.00 0.00 C ATOM 24 O ARG A 3 23.851 26.436 19.536 1.00 0.00 O ATOM 25 CB ARG A 3 22.223 23.793 18.327 1.00 0.00 C ATOM 26 CG ARG A 3 22.606 23.388 19.742 1.00 0.00 C ATOM 27 CD ARG A 3 22.611 21.863 19.888 1.00 0.00 C ATOM 28 NE ARG A 3 23.702 21.219 19.160 1.00 0.00 N ATOM 29 CZ ARG A 3 24.723 20.551 19.713 1.00 0.00 C ATOM 30 NH1 ARG A 3 25.445 19.760 18.899 1.00 0.00 N ATOM 31 NH2 ARG A 3 25.051 20.529 21.010 1.00 0.00 N ATOM 0 H ARG A 3 22.185 25.298 16.205 1.00 0.00 H new ATOM 0 HA ARG A 3 21.548 25.769 19.022 1.00 0.00 H new ATOM 0 HB2 ARG A 3 21.254 23.371 18.061 1.00 0.00 H new ATOM 0 HB3 ARG A 3 22.947 23.403 17.612 1.00 0.00 H new ATOM 0 HG2 ARG A 3 23.592 23.784 19.984 1.00 0.00 H new ATOM 0 HG3 ARG A 3 21.904 23.824 20.453 1.00 0.00 H new ATOM 0 HD2 ARG A 3 22.686 21.606 20.945 1.00 0.00 H new ATOM 0 HD3 ARG A 3 21.661 21.467 19.530 1.00 0.00 H new ATOM 0 HE ARG A 3 23.685 21.284 18.142 1.00 0.00 H new ATOM 0 HH11 ARG A 3 25.204 19.691 17.910 1.00 0.00 H new ATOM 0 HH12 ARG A 3 26.233 19.230 19.271 1.00 0.00 H new ATOM 0 HH21 ARG A 3 24.499 21.058 21.685 1.00 0.00 H new ATOM 0 HH22 ARG A 3 25.853 19.983 21.324 1.00 0.00 H new HETATM 45 N DVA A 4 24.439 25.844 17.477 1.00 0.00 N HETATM 46 CA DVA A 4 25.788 26.372 17.408 1.00 0.00 C HETATM 47 CB DVA A 4 25.964 27.570 16.485 1.00 0.00 C HETATM 48 CG1 DVA A 4 24.948 28.667 16.786 1.00 0.00 C HETATM 49 CG2 DVA A 4 27.350 28.179 16.678 1.00 0.00 C HETATM 50 C DVA A 4 26.823 25.326 17.028 1.00 0.00 C HETATM 51 O DVA A 4 26.989 25.108 15.833 1.00 0.00 O HETATM 0 HG23 DVA A 4 27.464 28.504 17.712 1.00 0.00 H new HETATM 0 HG22 DVA A 4 28.111 27.433 16.446 1.00 0.00 H new HETATM 0 HG21 DVA A 4 27.467 29.035 16.014 1.00 0.00 H new HETATM 0 HG13 DVA A 4 23.940 28.276 16.652 1.00 0.00 H new HETATM 0 HG12 DVA A 4 25.072 29.005 17.815 1.00 0.00 H new HETATM 0 HG11 DVA A 4 25.105 29.505 16.107 1.00 0.00 H new HETATM 0 HB DVA A 4 25.826 27.207 15.467 1.00 0.00 H new HETATM 0 HA DVA A 4 25.957 26.708 18.431 1.00 0.00 H new HETATM 61 N DPR A 5 27.473 24.601 17.937 1.00 0.00 N HETATM 62 CA DPR A 5 28.518 23.639 17.638 1.00 0.00 C HETATM 63 CB DPR A 5 29.014 23.141 18.988 1.00 0.00 C HETATM 64 CG DPR A 5 27.734 23.099 19.816 1.00 0.00 C HETATM 65 CD DPR A 5 27.135 24.417 19.336 1.00 0.00 C HETATM 66 C DPR A 5 29.633 24.350 16.881 1.00 0.00 C HETATM 67 O DPR A 5 29.894 25.551 16.951 1.00 0.00 O HETATM 0 HG3 DPR A 5 27.107 22.237 19.588 1.00 0.00 H new HETATM 0 HG2 DPR A 5 27.921 23.082 20.890 1.00 0.00 H new HETATM 0 HD3 DPR A 5 27.521 25.246 19.930 1.00 0.00 H new HETATM 0 HD2 DPR A 5 26.053 24.409 19.465 1.00 0.00 H new HETATM 0 HB3 DPR A 5 29.480 22.159 18.912 1.00 0.00 H new HETATM 0 HB2 DPR A 5 29.755 23.813 19.421 1.00 0.00 H new HETATM 0 HA DPR A 5 28.169 22.810 17.022 1.00 0.00 H new ATOM 75 N ARG A 6 30.373 23.563 16.100 1.00 0.00 N ATOM 76 CA ARG A 6 31.543 23.886 15.297 1.00 0.00 C ATOM 77 C ARG A 6 31.295 24.351 13.881 1.00 0.00 C ATOM 78 O ARG A 6 32.299 24.730 13.273 1.00 0.00 O ATOM 79 CB ARG A 6 32.568 22.765 15.478 1.00 0.00 C ATOM 80 CG ARG A 6 33.189 22.557 16.853 1.00 0.00 C ATOM 81 CD ARG A 6 34.360 21.585 16.784 1.00 0.00 C ATOM 82 NE ARG A 6 34.078 20.292 16.172 1.00 0.00 N ATOM 83 CZ ARG A 6 34.670 19.104 16.374 1.00 0.00 C ATOM 84 NH1 ARG A 6 34.459 18.180 15.423 1.00 0.00 N ATOM 85 NH2 ARG A 6 35.549 18.763 17.326 1.00 0.00 N ATOM 0 H ARG A 6 30.137 22.575 16.008 1.00 0.00 H new ATOM 0 HA ARG A 6 31.970 24.813 15.680 1.00 0.00 H new ATOM 0 HB2 ARG A 6 32.090 21.830 15.186 1.00 0.00 H new ATOM 0 HB3 ARG A 6 33.380 22.942 14.772 1.00 0.00 H new ATOM 0 HG2 ARG A 6 33.529 23.513 17.250 1.00 0.00 H new ATOM 0 HG3 ARG A 6 32.435 22.175 17.542 1.00 0.00 H new ATOM 0 HD2 ARG A 6 35.169 22.060 16.229 1.00 0.00 H new ATOM 0 HD3 ARG A 6 34.726 21.414 17.797 1.00 0.00 H new ATOM 0 HE ARG A 6 33.319 20.290 15.490 1.00 0.00 H new ATOM 0 HH11 ARG A 6 33.880 18.404 14.614 1.00 0.00 H new ATOM 0 HH12 ARG A 6 34.878 17.254 15.510 1.00 0.00 H new ATOM 0 HH21 ARG A 6 35.846 19.452 18.016 1.00 0.00 H new ATOM 0 HH22 ARG A 6 35.921 17.814 17.360 1.00 0.00 H new HETATM 99 N DLE A 7 30.034 24.420 13.457 1.00 0.00 N HETATM 100 CA DLE A 7 29.612 24.675 12.095 1.00 0.00 C HETATM 101 CB DLE A 7 29.104 26.103 11.885 1.00 0.00 C HETATM 102 CG DLE A 7 28.003 26.566 12.824 1.00 0.00 C HETATM 103 CD1 DLE A 7 27.974 28.086 12.909 1.00 0.00 C HETATM 104 CD2 DLE A 7 26.596 26.137 12.400 1.00 0.00 C HETATM 105 C DLE A 7 28.757 23.568 11.487 1.00 0.00 C HETATM 106 O DLE A 7 28.126 22.807 12.217 1.00 0.00 O HETATM 0 HD23 DLE A 7 26.371 26.549 11.416 1.00 0.00 H new HETATM 0 HD22 DLE A 7 26.544 25.049 12.359 1.00 0.00 H new HETATM 0 HD21 DLE A 7 25.869 26.507 13.123 1.00 0.00 H new HETATM 0 HD13 DLE A 7 28.932 28.448 13.283 1.00 0.00 H new HETATM 0 HD12 DLE A 7 27.791 28.502 11.918 1.00 0.00 H new HETATM 0 HD11 DLE A 7 27.179 28.397 13.586 1.00 0.00 H new HETATM 0 HG DLE A 7 28.246 26.097 13.777 1.00 0.00 H new HETATM 0 HB3 DLE A 7 29.948 26.785 11.983 1.00 0.00 H new HETATM 0 HB2 DLE A 7 28.741 26.191 10.861 1.00 0.00 H new HETATM 0 HA DLE A 7 30.516 24.628 11.487 1.00 0.00 H new HETATM 118 N DTH A 8 28.764 23.513 10.154 1.00 0.00 N HETATM 119 CA DTH A 8 28.086 22.525 9.338 1.00 0.00 C HETATM 120 CB DTH A 8 28.610 22.388 7.916 1.00 0.00 C HETATM 121 CG2 DTH A 8 29.949 21.674 8.077 1.00 0.00 C HETATM 122 OG1 DTH A 8 27.707 21.762 7.024 1.00 0.00 O HETATM 123 C DTH A 8 26.573 22.754 9.352 1.00 0.00 C HETATM 124 O DTH A 8 26.104 23.891 9.222 1.00 0.00 O HETATM 0 HG23 DTH A 8 30.610 22.277 8.700 1.00 0.00 H new HETATM 0 HG22 DTH A 8 29.790 20.704 8.549 1.00 0.00 H new HETATM 0 HG21 DTH A 8 30.405 21.530 7.097 1.00 0.00 H new HETATM 0 HG1 DTH A 8 28.110 21.711 6.132 1.00 0.00 H new HETATM 0 HB DTH A 8 28.734 23.357 7.432 1.00 0.00 H new HETATM 0 HA DTH A 8 28.314 21.568 9.806 1.00 0.00 H new HETATM 0 H DTH A 8 29.533 24.056 9.763 1.00 0.00 H new ATOM 132 N PRO A 9 25.742 21.759 9.646 1.00 0.00 N ATOM 133 CA PRO A 9 24.311 21.892 9.788 1.00 0.00 C ATOM 134 C PRO A 9 23.790 22.369 11.135 1.00 0.00 C ATOM 135 O PRO A 9 22.584 22.494 11.345 1.00 0.00 O ATOM 136 CB PRO A 9 23.761 20.481 9.599 1.00 0.00 C ATOM 137 CG PRO A 9 24.854 19.648 10.254 1.00 0.00 C ATOM 138 CD PRO A 9 26.142 20.403 9.946 1.00 0.00 C ATOM 0 HA PRO A 9 24.000 22.652 9.071 1.00 0.00 H new ATOM 0 HB2 PRO A 9 22.795 20.347 10.085 1.00 0.00 H new ATOM 0 HB3 PRO A 9 23.626 20.229 8.547 1.00 0.00 H new ATOM 0 HG2 PRO A 9 24.694 19.557 11.328 1.00 0.00 H new ATOM 0 HG3 PRO A 9 24.880 18.637 9.849 1.00 0.00 H new ATOM 0 HD2 PRO A 9 26.824 20.376 10.796 1.00 0.00 H new ATOM 0 HD3 PRO A 9 26.666 19.954 9.102 1.00 0.00 H new ATOM 146 N GLU A 10 24.672 22.681 12.091 1.00 0.00 N ATOM 147 CA GLU A 10 24.291 22.875 13.476 1.00 0.00 C ATOM 148 C GLU A 10 23.758 24.261 13.819 1.00 0.00 C ATOM 149 O GLU A 10 23.787 24.700 14.966 1.00 0.00 O ATOM 150 CB GLU A 10 25.329 22.366 14.477 1.00 0.00 C ATOM 151 CG GLU A 10 25.606 20.889 14.233 1.00 0.00 C ATOM 152 CD GLU A 10 25.950 20.190 15.539 1.00 0.00 C ATOM 153 OE1 GLU A 10 27.087 20.099 16.041 1.00 0.00 O ATOM 154 OE2 GLU A 10 24.999 19.572 16.079 1.00 0.00 O ATOM 0 H GLU A 10 25.669 22.804 11.916 1.00 0.00 H new ATOM 0 HA GLU A 10 23.423 22.226 13.587 1.00 0.00 H new ATOM 0 HB2 GLU A 10 26.251 22.938 14.380 1.00 0.00 H new ATOM 0 HB3 GLU A 10 24.968 22.514 15.495 1.00 0.00 H new ATOM 0 HG2 GLU A 10 24.733 20.419 13.781 1.00 0.00 H new ATOM 0 HG3 GLU A 10 26.429 20.779 13.527 1.00 0.00 H new TER 161 GLU A 10