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+ -114:sc= -0.105 (180deg=-1.48!) USER MOD Single : A 8 DTH OG1 : rot 180:sc= -0.658 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 23.437 24.822 12.646 1.00 0.00 N ATOM 2 CA ALA A 1 23.521 26.252 12.838 1.00 0.00 C ATOM 3 C ALA A 1 22.543 26.858 13.833 1.00 0.00 C ATOM 4 O ALA A 1 22.718 28.010 14.242 1.00 0.00 O ATOM 5 CB ALA A 1 23.534 26.988 11.500 1.00 0.00 C ATOM 0 H1 ALA A 1 24.308 24.373 12.994 1.00 0.00 H new ATOM 0 H3 ALA A 1 23.321 24.614 11.634 1.00 0.00 H new ATOM 0 HA ALA A 1 24.482 26.403 13.330 1.00 0.00 H new ATOM 0 HB1 ALA A 1 23.598 28.062 11.676 1.00 0.00 H new ATOM 0 HB2 ALA A 1 24.395 26.664 10.915 1.00 0.00 H new ATOM 0 HB3 ALA A 1 22.619 26.764 10.953 1.00 0.00 H new ATOM 11 N ALA A 2 21.459 26.115 14.065 1.00 0.00 N ATOM 12 CA ALA A 2 20.462 26.497 15.034 1.00 0.00 C ATOM 13 C ALA A 2 20.925 26.596 16.481 1.00 0.00 C ATOM 14 O ALA A 2 20.504 27.535 17.163 1.00 0.00 O ATOM 15 CB ALA A 2 19.192 25.658 14.874 1.00 0.00 C ATOM 0 H ALA A 2 21.259 25.238 13.583 1.00 0.00 H new ATOM 0 HA ALA A 2 20.232 27.535 14.793 1.00 0.00 H new ATOM 0 HB1 ALA A 2 18.456 25.966 15.617 1.00 0.00 H new ATOM 0 HB2 ALA A 2 18.782 25.805 13.875 1.00 0.00 H new ATOM 0 HB3 ALA A 2 19.432 24.604 15.016 1.00 0.00 H new ATOM 21 N ARG A 3 21.850 25.717 16.860 1.00 0.00 N ATOM 22 CA ARG A 3 22.099 25.409 18.259 1.00 0.00 C ATOM 23 C ARG A 3 23.567 25.618 18.595 1.00 0.00 C ATOM 24 O ARG A 3 23.937 25.476 19.751 1.00 0.00 O ATOM 25 CB ARG A 3 21.434 24.071 18.577 1.00 0.00 C ATOM 26 CG ARG A 3 22.189 22.914 17.946 1.00 0.00 C ATOM 27 CD ARG A 3 21.556 21.566 18.300 1.00 0.00 C ATOM 28 NE ARG A 3 22.436 20.501 17.826 1.00 0.00 N ATOM 29 CZ ARG A 3 22.581 19.270 18.342 1.00 0.00 C ATOM 30 NH1 ARG A 3 23.592 18.523 17.871 1.00 0.00 N ATOM 31 NH2 ARG A 3 21.780 18.761 19.277 1.00 0.00 N ATOM 0 H ARG A 3 22.443 25.203 16.208 1.00 0.00 H new ATOM 0 HA ARG A 3 21.628 26.100 18.958 1.00 0.00 H new ATOM 0 HB2 ARG A 3 21.389 23.933 19.657 1.00 0.00 H new ATOM 0 HB3 ARG A 3 20.406 24.078 18.214 1.00 0.00 H new ATOM 0 HG2 ARG A 3 22.204 23.036 16.863 1.00 0.00 H new ATOM 0 HG3 ARG A 3 23.226 22.929 18.282 1.00 0.00 H new ATOM 0 HD2 ARG A 3 21.412 21.487 19.378 1.00 0.00 H new ATOM 0 HD3 ARG A 3 20.572 21.477 17.840 1.00 0.00 H new ATOM 0 HE ARG A 3 23.006 20.717 17.009 1.00 0.00 H new ATOM 0 HH11 ARG A 3 24.210 18.897 17.151 1.00 0.00 H new ATOM 0 HH12 ARG A 3 23.742 17.581 18.233 1.00 0.00 H new ATOM 0 HH21 ARG A 3 21.004 19.315 19.640 1.00 0.00 H new ATOM 0 HH22 ARG A 3 21.942 17.818 19.629 1.00 0.00 H new HETATM 45 N DVA A 4 24.461 25.923 17.641 1.00 0.00 N HETATM 46 CA DVA A 4 25.800 26.411 17.865 1.00 0.00 C HETATM 47 CB DVA A 4 26.036 27.726 17.135 1.00 0.00 C HETATM 48 CG1 DVA A 4 25.100 28.816 17.664 1.00 0.00 C HETATM 49 CG2 DVA A 4 27.502 28.139 17.223 1.00 0.00 C HETATM 50 C DVA A 4 26.842 25.382 17.447 1.00 0.00 C HETATM 51 O DVA A 4 26.886 25.093 16.254 1.00 0.00 O HETATM 0 HG23 DVA A 4 27.783 28.263 18.269 1.00 0.00 H new HETATM 0 HG22 DVA A 4 28.125 27.369 16.769 1.00 0.00 H new HETATM 0 HG21 DVA A 4 27.647 29.081 16.694 1.00 0.00 H new HETATM 0 HG13 DVA A 4 24.064 28.511 17.513 1.00 0.00 H new HETATM 0 HG12 DVA A 4 25.282 28.967 18.728 1.00 0.00 H new HETATM 0 HG11 DVA A 4 25.286 29.747 17.128 1.00 0.00 H new HETATM 0 HB DVA A 4 25.803 27.584 16.080 1.00 0.00 H new HETATM 0 HA DVA A 4 25.905 26.588 18.935 1.00 0.00 H new HETATM 61 N DPR A 5 27.620 24.787 18.357 1.00 0.00 N HETATM 62 CA DPR A 5 28.622 23.830 17.938 1.00 0.00 C HETATM 63 CB DPR A 5 29.155 23.117 19.172 1.00 0.00 C HETATM 64 CG DPR A 5 27.967 23.222 20.135 1.00 0.00 C HETATM 65 CD DPR A 5 27.360 24.576 19.772 1.00 0.00 C HETATM 66 C DPR A 5 29.778 24.425 17.153 1.00 0.00 C HETATM 67 O DPR A 5 30.226 25.539 17.432 1.00 0.00 O HETATM 0 HG3 DPR A 5 27.256 22.408 19.992 1.00 0.00 H new HETATM 0 HG2 DPR A 5 28.286 23.187 21.177 1.00 0.00 H new HETATM 0 HD3 DPR A 5 27.805 25.372 20.370 1.00 0.00 H new HETATM 0 HD2 DPR A 5 26.289 24.586 19.974 1.00 0.00 H new HETATM 0 HB3 DPR A 5 29.421 22.081 18.962 1.00 0.00 H new HETATM 0 HB2 DPR A 5 30.047 23.601 19.570 1.00 0.00 H new HETATM 0 HA DPR A 5 28.129 23.142 17.251 1.00 0.00 H new ATOM 75 N ARG A 6 30.208 23.663 16.147 1.00 0.00 N ATOM 76 CA ARG A 6 31.274 23.866 15.199 1.00 0.00 C ATOM 77 C ARG A 6 30.784 24.605 13.962 1.00 0.00 C ATOM 78 O ARG A 6 31.561 25.502 13.651 1.00 0.00 O ATOM 79 CB ARG A 6 32.011 22.567 14.893 1.00 0.00 C ATOM 80 CG ARG A 6 33.121 22.791 13.864 1.00 0.00 C ATOM 81 CD ARG A 6 33.921 21.492 13.783 1.00 0.00 C ATOM 82 NE ARG A 6 33.100 20.435 13.204 1.00 0.00 N ATOM 83 CZ ARG A 6 33.456 19.147 13.120 1.00 0.00 C ATOM 84 NH1 ARG A 6 32.607 18.207 12.657 1.00 0.00 N ATOM 85 NH2 ARG A 6 34.673 18.726 13.492 1.00 0.00 N ATOM 0 H ARG A 6 29.745 22.772 15.966 1.00 0.00 H new ATOM 0 HA ARG A 6 32.018 24.519 15.656 1.00 0.00 H new ATOM 0 HB2 ARG A 6 32.438 22.163 15.811 1.00 0.00 H new ATOM 0 HB3 ARG A 6 31.306 21.826 14.516 1.00 0.00 H new ATOM 0 HG2 ARG A 6 32.700 23.046 12.892 1.00 0.00 H new ATOM 0 HG3 ARG A 6 33.762 23.621 14.162 1.00 0.00 H new ATOM 0 HD2 ARG A 6 34.814 21.643 13.177 1.00 0.00 H new ATOM 0 HD3 ARG A 6 34.256 21.199 14.778 1.00 0.00 H new ATOM 0 HE ARG A 6 32.186 20.697 12.835 1.00 0.00 H new ATOM 0 HH11 ARG A 6 31.667 18.470 12.360 1.00 0.00 H new ATOM 0 HH12 ARG A 6 32.905 17.233 12.604 1.00 0.00 H new ATOM 0 HH21 ARG A 6 35.356 19.393 13.850 1.00 0.00 H new ATOM 0 HH22 ARG A 6 34.916 17.738 13.417 1.00 0.00 H new HETATM 99 N DLE A 7 29.611 24.236 13.439 1.00 0.00 N HETATM 100 CA DLE A 7 29.080 24.748 12.183 1.00 0.00 C HETATM 101 CB DLE A 7 27.979 25.791 12.358 1.00 0.00 C HETATM 102 CG DLE A 7 28.331 27.110 13.049 1.00 0.00 C HETATM 103 CD1 DLE A 7 29.004 28.141 12.129 1.00 0.00 C HETATM 104 CD2 DLE A 7 27.049 27.720 13.592 1.00 0.00 C HETATM 105 C DLE A 7 28.563 23.624 11.312 1.00 0.00 C HETATM 106 O DLE A 7 28.103 22.578 11.784 1.00 0.00 O HETATM 0 HD23 DLE A 7 26.356 27.902 12.770 1.00 0.00 H new HETATM 0 HD22 DLE A 7 26.593 27.034 14.306 1.00 0.00 H new HETATM 0 HD21 DLE A 7 27.277 28.663 14.090 1.00 0.00 H new HETATM 0 HD13 DLE A 7 29.933 27.727 11.737 1.00 0.00 H new HETATM 0 HD12 DLE A 7 28.336 28.381 11.302 1.00 0.00 H new HETATM 0 HD11 DLE A 7 29.221 29.047 12.695 1.00 0.00 H new HETATM 0 HG DLE A 7 29.050 26.872 13.833 1.00 0.00 H new HETATM 0 HB3 DLE A 7 27.586 26.028 11.369 1.00 0.00 H new HETATM 0 HB2 DLE A 7 27.168 25.327 12.920 1.00 0.00 H new HETATM 0 HA DLE A 7 29.922 25.244 11.699 1.00 0.00 H new HETATM 118 N DTH A 8 28.508 23.829 9.994 1.00 0.00 N HETATM 119 CA DTH A 8 27.858 22.892 9.094 1.00 0.00 C HETATM 120 CB DTH A 8 28.004 23.270 7.619 1.00 0.00 C HETATM 121 CG2 DTH A 8 29.393 23.243 6.992 1.00 0.00 C HETATM 122 OG1 DTH A 8 27.294 22.313 6.865 1.00 0.00 O HETATM 123 C DTH A 8 26.361 22.817 9.342 1.00 0.00 C HETATM 124 O DTH A 8 25.720 23.848 9.501 1.00 0.00 O HETATM 0 HG23 DTH A 8 30.045 23.938 7.521 1.00 0.00 H new HETATM 0 HG22 DTH A 8 29.804 22.236 7.061 1.00 0.00 H new HETATM 0 HG21 DTH A 8 29.325 23.536 5.944 1.00 0.00 H new HETATM 0 HG1 DTH A 8 27.366 22.528 5.912 1.00 0.00 H new HETATM 0 HB DTH A 8 27.661 24.305 7.599 1.00 0.00 H new HETATM 0 HA DTH A 8 28.356 21.944 9.298 1.00 0.00 H new HETATM 0 H DTH A 8 28.998 24.641 9.618 1.00 0.00 H new ATOM 132 N PRO A 9 25.701 21.656 9.312 1.00 0.00 N ATOM 133 CA PRO A 9 24.322 21.445 9.685 1.00 0.00 C ATOM 134 C PRO A 9 23.842 22.004 11.018 1.00 0.00 C ATOM 135 O PRO A 9 22.624 22.060 11.163 1.00 0.00 O ATOM 136 CB PRO A 9 24.092 19.937 9.567 1.00 0.00 C ATOM 137 CG PRO A 9 25.178 19.468 8.608 1.00 0.00 C ATOM 138 CD PRO A 9 26.330 20.383 9.023 1.00 0.00 C ATOM 0 HA PRO A 9 23.708 22.038 9.008 1.00 0.00 H new ATOM 0 HB2 PRO A 9 24.176 19.444 10.536 1.00 0.00 H new ATOM 0 HB3 PRO A 9 23.097 19.715 9.181 1.00 0.00 H new ATOM 0 HG2 PRO A 9 25.419 18.413 8.738 1.00 0.00 H new ATOM 0 HG3 PRO A 9 24.896 19.604 7.564 1.00 0.00 H new ATOM 0 HD2 PRO A 9 26.852 19.992 9.896 1.00 0.00 H new ATOM 0 HD3 PRO A 9 27.068 20.477 8.226 1.00 0.00 H new ATOM 146 N GLU A 10 24.637 22.562 11.924 1.00 0.00 N ATOM 147 CA GLU A 10 24.322 22.639 13.335 1.00 0.00 C ATOM 148 C GLU A 10 23.756 24.014 13.667 1.00 0.00 C ATOM 149 O GLU A 10 23.657 24.367 14.836 1.00 0.00 O ATOM 150 CB GLU A 10 25.577 22.341 14.151 1.00 0.00 C ATOM 151 CG GLU A 10 25.796 20.832 14.172 1.00 0.00 C ATOM 152 CD GLU A 10 24.936 20.196 15.240 1.00 0.00 C ATOM 153 OE1 GLU A 10 25.483 19.696 16.249 1.00 0.00 O ATOM 154 OE2 GLU A 10 23.743 19.883 15.030 1.00 0.00 O ATOM 0 H GLU A 10 25.536 22.981 11.687 1.00 0.00 H new ATOM 0 HA GLU A 10 23.564 21.897 13.587 1.00 0.00 H new ATOM 0 HB2 GLU A 10 26.440 22.843 13.714 1.00 0.00 H new ATOM 0 HB3 GLU A 10 25.467 22.722 15.166 1.00 0.00 H new ATOM 0 HG2 GLU A 10 25.552 20.408 13.198 1.00 0.00 H new ATOM 0 HG3 GLU A 10 26.847 20.612 14.362 1.00 0.00 H new TER 161 GLU A 10