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+ -151:sc= -0.188 (180deg=-0.495) USER MOD Single : A 8 DTH OG1 : rot 180:sc= -0.0393 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 23.673 24.813 12.909 1.00 0.00 N ATOM 2 CA ALA A 1 23.618 26.260 12.917 1.00 0.00 C ATOM 3 C ALA A 1 22.476 26.821 13.760 1.00 0.00 C ATOM 4 O ALA A 1 22.653 27.872 14.377 1.00 0.00 O ATOM 5 CB ALA A 1 23.673 26.819 11.505 1.00 0.00 C ATOM 0 H1 ALA A 1 24.657 24.504 12.773 1.00 0.00 H new ATOM 0 H3 ALA A 1 23.085 24.448 12.133 1.00 0.00 H new ATOM 0 HA ALA A 1 24.515 26.611 13.426 1.00 0.00 H new ATOM 0 HB1 ALA A 1 23.630 27.907 11.543 1.00 0.00 H new ATOM 0 HB2 ALA A 1 24.602 26.509 11.027 1.00 0.00 H new ATOM 0 HB3 ALA A 1 22.826 26.442 10.931 1.00 0.00 H new ATOM 11 N ALA A 2 21.364 26.103 13.877 1.00 0.00 N ATOM 12 CA ALA A 2 20.318 26.507 14.792 1.00 0.00 C ATOM 13 C ALA A 2 20.679 26.507 16.270 1.00 0.00 C ATOM 14 O ALA A 2 19.917 27.045 17.067 1.00 0.00 O ATOM 15 CB ALA A 2 19.046 25.678 14.602 1.00 0.00 C ATOM 0 H ALA A 2 21.170 25.249 13.354 1.00 0.00 H new ATOM 0 HA ALA A 2 20.155 27.549 14.519 1.00 0.00 H new ATOM 0 HB1 ALA A 2 18.285 26.012 15.307 1.00 0.00 H new ATOM 0 HB2 ALA A 2 18.678 25.805 13.584 1.00 0.00 H new ATOM 0 HB3 ALA A 2 19.268 24.626 14.779 1.00 0.00 H new ATOM 21 N ARG A 3 21.744 25.835 16.717 1.00 0.00 N ATOM 22 CA ARG A 3 21.991 25.450 18.089 1.00 0.00 C ATOM 23 C ARG A 3 23.434 25.682 18.504 1.00 0.00 C ATOM 24 O ARG A 3 23.607 25.779 19.720 1.00 0.00 O ATOM 25 CB ARG A 3 21.506 24.022 18.327 1.00 0.00 C ATOM 26 CG ARG A 3 22.251 23.041 17.423 1.00 0.00 C ATOM 27 CD ARG A 3 21.755 21.656 17.824 1.00 0.00 C ATOM 28 NE ARG A 3 22.283 20.660 16.886 1.00 0.00 N ATOM 29 CZ ARG A 3 21.498 20.140 15.938 1.00 0.00 C ATOM 30 NH1 ARG A 3 22.122 19.353 15.041 1.00 0.00 N ATOM 31 NH2 ARG A 3 20.164 20.181 15.840 1.00 0.00 N ATOM 0 H ARG A 3 22.490 25.534 16.090 1.00 0.00 H new ATOM 0 HA ARG A 3 21.410 26.100 18.743 1.00 0.00 H new ATOM 0 HB2 ARG A 3 21.659 23.750 19.371 1.00 0.00 H new ATOM 0 HB3 ARG A 3 20.435 23.960 18.135 1.00 0.00 H new ATOM 0 HG2 ARG A 3 22.044 23.242 16.372 1.00 0.00 H new ATOM 0 HG3 ARG A 3 23.329 23.125 17.558 1.00 0.00 H new ATOM 0 HD2 ARG A 3 22.076 21.422 18.839 1.00 0.00 H new ATOM 0 HD3 ARG A 3 20.665 21.633 17.821 1.00 0.00 H new ATOM 0 HE ARG A 3 23.256 20.362 16.958 1.00 0.00 H new ATOM 0 HH11 ARG A 3 23.126 19.191 15.116 1.00 0.00 H new ATOM 0 HH12 ARG A 3 21.590 18.919 14.286 1.00 0.00 H new ATOM 0 HH21 ARG A 3 19.615 20.659 16.554 1.00 0.00 H new ATOM 0 HH22 ARG A 3 19.697 19.734 15.051 1.00 0.00 H new HETATM 45 N DVA A 4 24.407 25.863 17.599 1.00 0.00 N HETATM 46 CA DVA A 4 25.788 26.234 17.831 1.00 0.00 C HETATM 47 CB DVA A 4 25.997 27.636 17.239 1.00 0.00 C HETATM 48 CG1 DVA A 4 25.292 28.743 18.018 1.00 0.00 C HETATM 49 CG2 DVA A 4 27.471 28.017 17.273 1.00 0.00 C HETATM 50 C DVA A 4 26.684 25.176 17.226 1.00 0.00 C HETATM 51 O DVA A 4 26.766 25.167 15.997 1.00 0.00 O HETATM 0 HG23 DVA A 4 27.824 28.013 18.304 1.00 0.00 H new HETATM 0 HG22 DVA A 4 28.046 27.298 16.690 1.00 0.00 H new HETATM 0 HG21 DVA A 4 27.599 29.013 16.850 1.00 0.00 H new HETATM 0 HG13 DVA A 4 24.219 28.553 18.030 1.00 0.00 H new HETATM 0 HG12 DVA A 4 25.668 28.764 19.041 1.00 0.00 H new HETATM 0 HG11 DVA A 4 25.485 29.704 17.541 1.00 0.00 H new HETATM 0 HB DVA A 4 25.590 27.567 16.230 1.00 0.00 H new HETATM 0 HA DVA A 4 26.040 26.282 18.890 1.00 0.00 H new HETATM 61 N DPR A 5 27.410 24.284 17.913 1.00 0.00 N HETATM 62 CA DPR A 5 28.462 23.501 17.301 1.00 0.00 C HETATM 63 CB DPR A 5 28.832 22.400 18.287 1.00 0.00 C HETATM 64 CG DPR A 5 28.245 22.734 19.658 1.00 0.00 C HETATM 65 CD DPR A 5 27.263 23.833 19.284 1.00 0.00 C HETATM 66 C DPR A 5 29.669 24.284 16.809 1.00 0.00 C HETATM 67 O DPR A 5 29.875 25.443 17.152 1.00 0.00 O HETATM 0 HG3 DPR A 5 27.752 21.877 20.117 1.00 0.00 H new HETATM 0 HG2 DPR A 5 29.004 23.079 20.360 1.00 0.00 H new HETATM 0 HD3 DPR A 5 27.402 24.680 19.956 1.00 0.00 H new HETATM 0 HD2 DPR A 5 26.246 23.470 19.434 1.00 0.00 H new HETATM 0 HB3 DPR A 5 28.450 21.440 17.939 1.00 0.00 H new HETATM 0 HB2 DPR A 5 29.916 22.306 18.355 1.00 0.00 H new HETATM 0 HA DPR A 5 28.076 23.085 16.370 1.00 0.00 H new ATOM 75 N ARG A 6 30.461 23.557 16.025 1.00 0.00 N ATOM 76 CA ARG A 6 31.530 24.086 15.198 1.00 0.00 C ATOM 77 C ARG A 6 30.962 24.663 13.905 1.00 0.00 C ATOM 78 O ARG A 6 31.572 25.550 13.308 1.00 0.00 O ATOM 79 CB ARG A 6 32.582 22.998 15.033 1.00 0.00 C ATOM 80 CG ARG A 6 33.892 23.393 14.348 1.00 0.00 C ATOM 81 CD ARG A 6 35.168 22.568 14.523 1.00 0.00 C ATOM 82 NE ARG A 6 35.111 21.270 13.871 1.00 0.00 N ATOM 83 CZ ARG A 6 35.798 20.228 14.363 1.00 0.00 C ATOM 84 NH1 ARG A 6 35.549 19.004 13.893 1.00 0.00 N ATOM 85 NH2 ARG A 6 36.752 20.245 15.299 1.00 0.00 N ATOM 0 H ARG A 6 30.368 22.544 15.949 1.00 0.00 H new ATOM 0 HA ARG A 6 32.034 24.932 15.664 1.00 0.00 H new ATOM 0 HB2 ARG A 6 32.822 22.607 16.022 1.00 0.00 H new ATOM 0 HB3 ARG A 6 32.137 22.180 14.466 1.00 0.00 H new ATOM 0 HG2 ARG A 6 33.689 23.438 13.278 1.00 0.00 H new ATOM 0 HG3 ARG A 6 34.125 24.408 14.671 1.00 0.00 H new ATOM 0 HD2 ARG A 6 36.012 23.130 14.124 1.00 0.00 H new ATOM 0 HD3 ARG A 6 35.355 22.424 15.587 1.00 0.00 H new ATOM 0 HE ARG A 6 34.544 21.150 13.032 1.00 0.00 H new ATOM 0 HH11 ARG A 6 34.844 18.870 13.169 1.00 0.00 H new ATOM 0 HH12 ARG A 6 36.064 18.203 14.258 1.00 0.00 H new ATOM 0 HH21 ARG A 6 37.032 21.128 15.726 1.00 0.00 H new ATOM 0 HH22 ARG A 6 37.200 19.375 15.587 1.00 0.00 H new HETATM 99 N DLE A 7 29.778 24.287 13.428 1.00 0.00 N HETATM 100 CA DLE A 7 29.225 24.804 12.199 1.00 0.00 C HETATM 101 CB DLE A 7 28.100 25.791 12.478 1.00 0.00 C HETATM 102 CG DLE A 7 28.502 27.122 13.113 1.00 0.00 C HETATM 103 CD1 DLE A 7 29.318 28.000 12.167 1.00 0.00 C HETATM 104 CD2 DLE A 7 27.146 27.716 13.500 1.00 0.00 C HETATM 105 C DLE A 7 28.723 23.629 11.372 1.00 0.00 C HETATM 106 O DLE A 7 28.455 22.549 11.897 1.00 0.00 O HETATM 0 HD23 DLE A 7 26.534 27.838 12.606 1.00 0.00 H new HETATM 0 HD22 DLE A 7 26.641 27.047 14.197 1.00 0.00 H new HETATM 0 HD21 DLE A 7 27.296 28.687 13.973 1.00 0.00 H new HETATM 0 HD13 DLE A 7 30.230 27.477 11.881 1.00 0.00 H new HETATM 0 HD12 DLE A 7 28.730 28.218 11.275 1.00 0.00 H new HETATM 0 HD11 DLE A 7 29.577 28.933 12.668 1.00 0.00 H new HETATM 0 HG DLE A 7 29.173 27.021 13.966 1.00 0.00 H new HETATM 0 HB3 DLE A 7 27.590 26.002 11.538 1.00 0.00 H new HETATM 0 HB2 DLE A 7 27.375 25.306 13.132 1.00 0.00 H new HETATM 0 HA DLE A 7 29.994 25.345 11.648 1.00 0.00 H new HETATM 118 N DTH A 8 28.523 23.814 10.062 1.00 0.00 N HETATM 119 CA DTH A 8 27.783 22.872 9.249 1.00 0.00 C HETATM 120 CB DTH A 8 27.925 23.093 7.740 1.00 0.00 C HETATM 121 CG2 DTH A 8 29.341 22.937 7.176 1.00 0.00 C HETATM 122 OG1 DTH A 8 27.034 22.240 7.063 1.00 0.00 O HETATM 123 C DTH A 8 26.307 22.805 9.599 1.00 0.00 C HETATM 124 O DTH A 8 25.782 23.876 9.895 1.00 0.00 O HETATM 0 HG23 DTH A 8 30.004 23.658 7.654 1.00 0.00 H new HETATM 0 HG22 DTH A 8 29.701 21.927 7.372 1.00 0.00 H new HETATM 0 HG21 DTH A 8 29.326 23.115 6.101 1.00 0.00 H new HETATM 0 HG1 DTH A 8 27.119 22.378 6.097 1.00 0.00 H new HETATM 0 HB DTH A 8 27.681 24.142 7.573 1.00 0.00 H new HETATM 0 HA DTH A 8 28.251 21.918 9.494 1.00 0.00 H new HETATM 0 H DTH A 8 29.078 24.546 9.618 1.00 0.00 H new ATOM 132 N PRO A 9 25.651 21.665 9.824 1.00 0.00 N ATOM 133 CA PRO A 9 24.216 21.629 10.057 1.00 0.00 C ATOM 134 C PRO A 9 23.824 22.014 11.471 1.00 0.00 C ATOM 135 O PRO A 9 22.611 22.155 11.665 1.00 0.00 O ATOM 136 CB PRO A 9 23.730 20.222 9.685 1.00 0.00 C ATOM 137 CG PRO A 9 24.864 19.549 8.932 1.00 0.00 C ATOM 138 CD PRO A 9 26.067 20.319 9.463 1.00 0.00 C ATOM 0 HA PRO A 9 23.731 22.381 9.434 1.00 0.00 H new ATOM 0 HB2 PRO A 9 23.469 19.655 10.578 1.00 0.00 H new ATOM 0 HB3 PRO A 9 22.833 20.274 9.067 1.00 0.00 H new ATOM 0 HG2 PRO A 9 24.928 18.483 9.151 1.00 0.00 H new ATOM 0 HG3 PRO A 9 24.756 19.647 7.852 1.00 0.00 H new ATOM 0 HD2 PRO A 9 26.486 19.810 10.331 1.00 0.00 H new ATOM 0 HD3 PRO A 9 26.851 20.358 8.707 1.00 0.00 H new ATOM 146 N GLU A 10 24.726 22.267 12.430 1.00 0.00 N ATOM 147 CA GLU A 10 24.429 22.647 13.799 1.00 0.00 C ATOM 148 C GLU A 10 23.882 24.060 13.990 1.00 0.00 C ATOM 149 O GLU A 10 23.465 24.391 15.096 1.00 0.00 O ATOM 150 CB GLU A 10 25.660 22.383 14.651 1.00 0.00 C ATOM 151 CG GLU A 10 26.242 20.969 14.721 1.00 0.00 C ATOM 152 CD GLU A 10 25.338 20.047 15.528 1.00 0.00 C ATOM 153 OE1 GLU A 10 25.035 20.384 16.695 1.00 0.00 O ATOM 154 OE2 GLU A 10 24.823 19.056 14.970 1.00 0.00 O ATOM 0 H GLU A 10 25.729 22.206 12.253 1.00 0.00 H new ATOM 0 HA GLU A 10 23.596 22.025 14.126 1.00 0.00 H new ATOM 0 HB2 GLU A 10 26.451 23.044 14.295 1.00 0.00 H new ATOM 0 HB3 GLU A 10 25.423 22.689 15.670 1.00 0.00 H new ATOM 0 HG2 GLU A 10 26.366 20.572 13.713 1.00 0.00 H new ATOM 0 HG3 GLU A 10 27.233 21.001 15.175 1.00 0.00 H new TER 161 GLU A 10