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 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 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+ 122:sc= 0.552 (180deg=-0.504) USER MOD Single : A 8 DTH OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 24.059 24.776 12.996 1.00 0.00 N ATOM 2 CA ALA A 1 24.155 26.195 13.278 1.00 0.00 C ATOM 3 C ALA A 1 22.880 26.771 13.887 1.00 0.00 C ATOM 4 O ALA A 1 22.956 27.807 14.535 1.00 0.00 O ATOM 5 CB ALA A 1 24.496 26.802 11.919 1.00 0.00 C ATOM 0 H3 ALA A 1 24.236 24.610 11.985 1.00 0.00 H new ATOM 0 HA ALA A 1 24.905 26.420 14.036 1.00 0.00 H new ATOM 0 HB1 ALA A 1 24.593 27.883 12.017 1.00 0.00 H new ATOM 0 HB2 ALA A 1 25.437 26.385 11.560 1.00 0.00 H new ATOM 0 HB3 ALA A 1 23.702 26.572 11.208 1.00 0.00 H new ATOM 11 N ALA A 2 21.799 25.994 13.840 1.00 0.00 N ATOM 12 CA ALA A 2 20.577 26.380 14.520 1.00 0.00 C ATOM 13 C ALA A 2 20.773 26.312 16.033 1.00 0.00 C ATOM 14 O ALA A 2 20.120 27.025 16.790 1.00 0.00 O ATOM 15 CB ALA A 2 19.405 25.502 14.083 1.00 0.00 C ATOM 0 H ALA A 2 21.750 25.105 13.343 1.00 0.00 H new ATOM 0 HA ALA A 2 20.340 27.408 14.246 1.00 0.00 H new ATOM 0 HB1 ALA A 2 18.502 25.813 14.608 1.00 0.00 H new ATOM 0 HB2 ALA A 2 19.254 25.605 13.008 1.00 0.00 H new ATOM 0 HB3 ALA A 2 19.622 24.461 14.320 1.00 0.00 H new ATOM 21 N ARG A 3 21.739 25.543 16.537 1.00 0.00 N ATOM 22 CA ARG A 3 22.137 25.445 17.926 1.00 0.00 C ATOM 23 C ARG A 3 23.608 25.656 18.267 1.00 0.00 C ATOM 24 O ARG A 3 23.997 25.251 19.360 1.00 0.00 O ATOM 25 CB ARG A 3 21.601 24.143 18.503 1.00 0.00 C ATOM 26 CG ARG A 3 22.121 22.917 17.755 1.00 0.00 C ATOM 27 CD ARG A 3 21.934 21.637 18.562 1.00 0.00 C ATOM 28 NE ARG A 3 22.557 20.459 17.944 1.00 0.00 N ATOM 29 CZ ARG A 3 23.846 20.273 17.653 1.00 0.00 C ATOM 30 NH1 ARG A 3 24.199 19.357 16.740 1.00 0.00 N ATOM 31 NH2 ARG A 3 24.801 20.992 18.269 1.00 0.00 N ATOM 0 H ARG A 3 22.297 24.934 15.938 1.00 0.00 H new ATOM 0 HA ARG A 3 21.685 26.315 18.403 1.00 0.00 H new ATOM 0 HB2 ARG A 3 21.883 24.071 19.553 1.00 0.00 H new ATOM 0 HB3 ARG A 3 20.512 24.153 18.465 1.00 0.00 H new ATOM 0 HG2 ARG A 3 21.600 22.825 16.802 1.00 0.00 H new ATOM 0 HG3 ARG A 3 23.179 23.052 17.528 1.00 0.00 H new ATOM 0 HD2 ARG A 3 22.354 21.780 19.558 1.00 0.00 H new ATOM 0 HD3 ARG A 3 20.868 21.450 18.689 1.00 0.00 H new ATOM 0 HE ARG A 3 21.929 19.691 17.709 1.00 0.00 H new ATOM 0 HH11 ARG A 3 23.483 18.804 16.269 1.00 0.00 H new ATOM 0 HH12 ARG A 3 25.184 19.213 16.516 1.00 0.00 H new ATOM 0 HH21 ARG A 3 24.544 21.689 18.968 1.00 0.00 H new ATOM 0 HH22 ARG A 3 25.783 20.840 18.038 1.00 0.00 H new HETATM 45 N DVA A 4 24.469 26.246 17.445 1.00 0.00 N HETATM 46 CA DVA A 4 25.867 26.493 17.740 1.00 0.00 C HETATM 47 CB DVA A 4 26.309 27.835 17.166 1.00 0.00 C HETATM 48 CG1 DVA A 4 25.533 29.002 17.758 1.00 0.00 C HETATM 49 CG2 DVA A 4 27.783 28.121 17.428 1.00 0.00 C HETATM 50 C DVA A 4 26.727 25.384 17.143 1.00 0.00 C HETATM 51 O DVA A 4 26.740 25.212 15.928 1.00 0.00 O HETATM 0 HG23 DVA A 4 27.965 28.138 18.503 1.00 0.00 H new HETATM 0 HG22 DVA A 4 28.392 27.342 16.969 1.00 0.00 H new HETATM 0 HG21 DVA A 4 28.048 29.088 17.000 1.00 0.00 H new HETATM 0 HG13 DVA A 4 24.471 28.878 17.545 1.00 0.00 H new HETATM 0 HG12 DVA A 4 25.686 29.031 18.837 1.00 0.00 H new HETATM 0 HG11 DVA A 4 25.885 29.934 17.317 1.00 0.00 H new HETATM 0 HB DVA A 4 26.118 27.750 16.096 1.00 0.00 H new HETATM 0 HA DVA A 4 25.990 26.513 18.823 1.00 0.00 H new HETATM 0 H DVA A 4 23.930 26.933 16.918 1.00 0.00 H new HETATM 61 N DPR A 5 27.408 24.690 18.056 1.00 0.00 N HETATM 62 CA DPR A 5 28.315 23.664 17.596 1.00 0.00 C HETATM 63 CB DPR A 5 28.791 22.946 18.860 1.00 0.00 C HETATM 64 CG DPR A 5 28.873 24.124 19.824 1.00 0.00 C HETATM 65 CD DPR A 5 27.606 24.907 19.478 1.00 0.00 C HETATM 66 C DPR A 5 29.447 24.169 16.709 1.00 0.00 C HETATM 67 O DPR A 5 29.952 25.284 16.784 1.00 0.00 O HETATM 0 HG3 DPR A 5 28.881 23.800 20.865 1.00 0.00 H new HETATM 0 HG2 DPR A 5 29.774 24.717 19.668 1.00 0.00 H new HETATM 0 HD3 DPR A 5 27.723 25.967 19.703 1.00 0.00 H new HETATM 0 HD2 DPR A 5 26.752 24.551 20.054 1.00 0.00 H new HETATM 0 HB3 DPR A 5 28.088 22.183 19.195 1.00 0.00 H new HETATM 0 HB2 DPR A 5 29.754 22.454 18.721 1.00 0.00 H new HETATM 0 HA DPR A 5 27.804 22.978 16.921 1.00 0.00 H new ATOM 75 N ARG A 6 29.947 23.286 15.852 1.00 0.00 N ATOM 76 CA ARG A 6 31.005 23.558 14.887 1.00 0.00 C ATOM 77 C ARG A 6 30.564 24.414 13.709 1.00 0.00 C ATOM 78 O ARG A 6 31.402 24.903 12.966 1.00 0.00 O ATOM 79 CB ARG A 6 31.714 22.295 14.412 1.00 0.00 C ATOM 80 CG ARG A 6 31.128 21.511 13.256 1.00 0.00 C ATOM 81 CD ARG A 6 31.218 19.994 13.407 1.00 0.00 C ATOM 82 NE ARG A 6 30.550 19.292 12.322 1.00 0.00 N ATOM 83 CZ ARG A 6 29.383 18.617 12.291 1.00 0.00 C ATOM 84 NH1 ARG A 6 29.099 17.826 11.250 1.00 0.00 N ATOM 85 NH2 ARG A 6 28.594 18.674 13.368 1.00 0.00 N ATOM 0 H ARG A 6 29.613 22.323 15.809 1.00 0.00 H new ATOM 0 HA ARG A 6 31.729 24.153 15.444 1.00 0.00 H new ATOM 0 HB2 ARG A 6 32.732 22.573 14.138 1.00 0.00 H new ATOM 0 HB3 ARG A 6 31.787 21.619 15.264 1.00 0.00 H new ATOM 0 HG2 ARG A 6 30.081 21.790 13.139 1.00 0.00 H new ATOM 0 HG3 ARG A 6 31.640 21.803 12.339 1.00 0.00 H new ATOM 0 HD2 ARG A 6 32.266 19.696 13.439 1.00 0.00 H new ATOM 0 HD3 ARG A 6 30.773 19.698 14.357 1.00 0.00 H new ATOM 0 HE ARG A 6 31.050 19.314 11.433 1.00 0.00 H new ATOM 0 HH11 ARG A 6 29.764 17.735 10.482 1.00 0.00 H new ATOM 0 HH12 ARG A 6 28.217 17.314 11.224 1.00 0.00 H new ATOM 0 HH21 ARG A 6 28.881 19.217 14.182 1.00 0.00 H new ATOM 0 HH22 ARG A 6 27.705 18.174 13.376 1.00 0.00 H new HETATM 99 N DLE A 7 29.253 24.526 13.453 1.00 0.00 N HETATM 100 CA DLE A 7 28.703 25.166 12.283 1.00 0.00 C HETATM 101 CB DLE A 7 27.947 26.427 12.695 1.00 0.00 C HETATM 102 CG DLE A 7 28.694 27.556 13.405 1.00 0.00 C HETATM 103 CD1 DLE A 7 29.834 28.204 12.607 1.00 0.00 C HETATM 104 CD2 DLE A 7 27.616 28.590 13.740 1.00 0.00 C HETATM 105 C DLE A 7 27.927 24.276 11.314 1.00 0.00 C HETATM 106 O DLE A 7 27.609 23.122 11.598 1.00 0.00 O HETATM 0 HD23 DLE A 7 27.144 28.935 12.820 1.00 0.00 H new HETATM 0 HD22 DLE A 7 26.864 28.136 14.385 1.00 0.00 H new HETATM 0 HD21 DLE A 7 28.071 29.437 14.254 1.00 0.00 H new HETATM 0 HD13 DLE A 7 30.582 27.449 12.363 1.00 0.00 H new HETATM 0 HD12 DLE A 7 29.436 28.632 11.687 1.00 0.00 H new HETATM 0 HD11 DLE A 7 30.294 28.991 13.204 1.00 0.00 H new HETATM 0 HG DLE A 7 29.206 27.147 14.276 1.00 0.00 H new HETATM 0 HB3 DLE A 7 27.499 26.848 11.795 1.00 0.00 H new HETATM 0 HB2 DLE A 7 27.128 26.119 13.345 1.00 0.00 H new HETATM 0 HA DLE A 7 29.560 25.442 11.668 1.00 0.00 H new HETATM 118 N DTH A 8 27.548 24.819 10.157 1.00 0.00 N HETATM 119 CA DTH A 8 26.867 24.012 9.171 1.00 0.00 C HETATM 120 CB DTH A 8 26.646 24.904 7.947 1.00 0.00 C HETATM 121 CG2 DTH A 8 27.897 25.239 7.155 1.00 0.00 C HETATM 122 OG1 DTH A 8 25.869 24.108 7.081 1.00 0.00 O HETATM 123 C DTH A 8 25.561 23.381 9.632 1.00 0.00 C HETATM 124 O DTH A 8 24.729 24.125 10.145 1.00 0.00 O HETATM 0 HG23 DTH A 8 28.604 25.764 7.797 1.00 0.00 H new HETATM 0 HG22 DTH A 8 28.353 24.319 6.789 1.00 0.00 H new HETATM 0 HG21 DTH A 8 27.633 25.874 6.310 1.00 0.00 H new HETATM 0 HG1 DTH A 8 25.677 24.609 6.261 1.00 0.00 H new HETATM 0 HB DTH A 8 26.221 25.848 8.289 1.00 0.00 H new HETATM 0 HA DTH A 8 27.497 23.150 8.951 1.00 0.00 H new HETATM 0 H DTH A 8 27.781 25.790 9.949 1.00 0.00 H new ATOM 132 N PRO A 9 25.530 22.049 9.650 1.00 0.00 N ATOM 133 CA PRO A 9 24.460 21.231 10.192 1.00 0.00 C ATOM 134 C PRO A 9 24.080 21.342 11.659 1.00 0.00 C ATOM 135 O PRO A 9 23.135 20.697 12.109 1.00 0.00 O ATOM 136 CB PRO A 9 24.781 19.788 9.804 1.00 0.00 C ATOM 137 CG PRO A 9 25.752 19.905 8.632 1.00 0.00 C ATOM 138 CD PRO A 9 26.490 21.185 8.993 1.00 0.00 C ATOM 0 HA PRO A 9 23.549 21.633 9.750 1.00 0.00 H new ATOM 0 HB2 PRO A 9 25.229 19.245 10.636 1.00 0.00 H new ATOM 0 HB3 PRO A 9 23.880 19.246 9.518 1.00 0.00 H new ATOM 0 HG2 PRO A 9 26.422 19.048 8.564 1.00 0.00 H new ATOM 0 HG3 PRO A 9 25.236 19.982 7.675 1.00 0.00 H new ATOM 0 HD2 PRO A 9 27.333 20.973 9.650 1.00 0.00 H new ATOM 0 HD3 PRO A 9 26.894 21.663 8.101 1.00 0.00 H new ATOM 146 N GLU A 10 24.766 22.235 12.376 1.00 0.00 N ATOM 147 CA GLU A 10 24.581 22.487 13.787 1.00 0.00 C ATOM 148 C GLU A 10 24.117 23.918 14.019 1.00 0.00 C ATOM 149 O GLU A 10 23.848 24.247 15.166 1.00 0.00 O ATOM 150 CB GLU A 10 25.842 22.320 14.630 1.00 0.00 C ATOM 151 CG GLU A 10 26.498 20.949 14.515 1.00 0.00 C ATOM 152 CD GLU A 10 27.457 20.581 15.646 1.00 0.00 C ATOM 153 OE1 GLU A 10 28.679 20.732 15.419 1.00 0.00 O ATOM 154 OE2 GLU A 10 26.972 20.035 16.662 1.00 0.00 O ATOM 0 H GLU A 10 25.492 22.820 11.963 1.00 0.00 H new ATOM 0 HA GLU A 10 23.845 21.744 14.094 1.00 0.00 H new ATOM 0 HB2 GLU A 10 26.565 23.081 14.336 1.00 0.00 H new ATOM 0 HB3 GLU A 10 25.593 22.504 15.675 1.00 0.00 H new ATOM 0 HG2 GLU A 10 25.714 20.193 14.467 1.00 0.00 H new ATOM 0 HG3 GLU A 10 27.042 20.904 13.572 1.00 0.00 H new TER 161 GLU A 10