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 1 ALA H3 : 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 8 DTH HN2 : A 8 DTH N : A 7 DLE C :(H bumps) USER MOD Single : A 1 ALA N :NH3+ -128:sc= 0 (180deg=-0.633) USER MOD Single : A 8 DTH OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 23.933 24.707 13.059 1.00 0.00 N ATOM 2 CA ALA A 1 23.822 26.148 13.074 1.00 0.00 C ATOM 3 C ALA A 1 22.632 26.757 13.807 1.00 0.00 C ATOM 4 O ALA A 1 22.872 27.847 14.323 1.00 0.00 O ATOM 5 CB ALA A 1 23.989 26.584 11.620 1.00 0.00 C ATOM 0 H1 ALA A 1 24.881 24.428 13.383 1.00 0.00 H new ATOM 0 HA ALA A 1 24.606 26.560 13.709 1.00 0.00 H new ATOM 0 HB1 ALA A 1 23.916 27.670 11.555 1.00 0.00 H new ATOM 0 HB2 ALA A 1 24.964 26.263 11.254 1.00 0.00 H new ATOM 0 HB3 ALA A 1 23.206 26.131 11.012 1.00 0.00 H new ATOM 11 N ALA A 2 21.503 26.077 13.978 1.00 0.00 N ATOM 12 CA ALA A 2 20.429 26.475 14.862 1.00 0.00 C ATOM 13 C ALA A 2 20.689 26.349 16.354 1.00 0.00 C ATOM 14 O ALA A 2 19.864 26.856 17.118 1.00 0.00 O ATOM 15 CB ALA A 2 19.144 25.755 14.458 1.00 0.00 C ATOM 0 H ALA A 2 21.310 25.205 13.485 1.00 0.00 H new ATOM 0 HA ALA A 2 20.335 27.552 14.724 1.00 0.00 H new ATOM 0 HB1 ALA A 2 18.334 26.054 15.124 1.00 0.00 H new ATOM 0 HB2 ALA A 2 18.886 26.018 13.432 1.00 0.00 H new ATOM 0 HB3 ALA A 2 19.293 24.678 14.529 1.00 0.00 H new ATOM 21 N ARG A 3 21.810 25.741 16.733 1.00 0.00 N ATOM 22 CA ARG A 3 22.186 25.600 18.119 1.00 0.00 C ATOM 23 C ARG A 3 23.617 25.946 18.519 1.00 0.00 C ATOM 24 O ARG A 3 23.913 26.031 19.713 1.00 0.00 O ATOM 25 CB ARG A 3 21.729 24.232 18.632 1.00 0.00 C ATOM 26 CG ARG A 3 22.294 23.012 17.918 1.00 0.00 C ATOM 27 CD ARG A 3 21.998 21.701 18.640 1.00 0.00 C ATOM 28 NE ARG A 3 22.191 20.564 17.732 1.00 0.00 N ATOM 29 CZ ARG A 3 23.393 20.077 17.420 1.00 0.00 C ATOM 30 NH1 ARG A 3 23.574 19.153 16.467 1.00 0.00 N ATOM 31 NH2 ARG A 3 24.504 20.372 18.125 1.00 0.00 N ATOM 0 H ARG A 3 22.479 25.334 16.079 1.00 0.00 H new ATOM 0 HA ARG A 3 21.653 26.401 18.630 1.00 0.00 H new ATOM 0 HB2 ARG A 3 21.990 24.160 19.688 1.00 0.00 H new ATOM 0 HB3 ARG A 3 20.642 24.190 18.569 1.00 0.00 H new ATOM 0 HG2 ARG A 3 21.881 22.965 16.910 1.00 0.00 H new ATOM 0 HG3 ARG A 3 23.373 23.127 17.815 1.00 0.00 H new ATOM 0 HD2 ARG A 3 22.653 21.599 19.506 1.00 0.00 H new ATOM 0 HD3 ARG A 3 20.974 21.707 19.014 1.00 0.00 H new ATOM 0 HE ARG A 3 21.367 20.126 17.320 1.00 0.00 H new ATOM 0 HH11 ARG A 3 22.774 18.794 15.947 1.00 0.00 H new ATOM 0 HH12 ARG A 3 24.512 18.809 16.262 1.00 0.00 H new ATOM 0 HH21 ARG A 3 24.446 20.991 18.934 1.00 0.00 H new ATOM 0 HH22 ARG A 3 25.403 19.976 17.850 1.00 0.00 H new HETATM 45 N DVA A 4 24.485 26.133 17.521 1.00 0.00 N HETATM 46 CA DVA A 4 25.889 26.434 17.694 1.00 0.00 C HETATM 47 CB DVA A 4 26.206 27.754 16.993 1.00 0.00 C HETATM 48 CG1 DVA A 4 25.600 28.943 17.721 1.00 0.00 C HETATM 49 CG2 DVA A 4 27.710 28.016 16.942 1.00 0.00 C HETATM 50 C DVA A 4 26.739 25.330 17.088 1.00 0.00 C HETATM 51 O DVA A 4 26.886 25.274 15.873 1.00 0.00 O HETATM 0 HG23 DVA A 4 28.106 28.062 17.957 1.00 0.00 H new HETATM 0 HG22 DVA A 4 28.201 27.210 16.397 1.00 0.00 H new HETATM 0 HG21 DVA A 4 27.897 28.963 16.436 1.00 0.00 H new HETATM 0 HG13 DVA A 4 24.517 28.831 17.762 1.00 0.00 H new HETATM 0 HG12 DVA A 4 25.999 28.991 18.734 1.00 0.00 H new HETATM 0 HG11 DVA A 4 25.850 29.861 17.189 1.00 0.00 H new HETATM 0 HB DVA A 4 25.787 27.655 15.992 1.00 0.00 H new HETATM 0 HA DVA A 4 26.111 26.511 18.758 1.00 0.00 H new HETATM 61 N DPR A 5 27.322 24.425 17.875 1.00 0.00 N HETATM 62 CA DPR A 5 28.151 23.338 17.385 1.00 0.00 C HETATM 63 CB DPR A 5 28.333 22.442 18.605 1.00 0.00 C HETATM 64 CG DPR A 5 28.367 23.382 19.809 1.00 0.00 C HETATM 65 CD DPR A 5 27.536 24.556 19.305 1.00 0.00 C HETATM 66 C DPR A 5 29.447 23.896 16.822 1.00 0.00 C HETATM 67 O DPR A 5 30.131 24.737 17.405 1.00 0.00 O HETATM 0 HG3 DPR A 5 27.933 22.925 20.698 1.00 0.00 H new HETATM 0 HG2 DPR A 5 29.383 23.680 20.067 1.00 0.00 H new HETATM 0 HD3 DPR A 5 28.046 25.495 19.522 1.00 0.00 H new HETATM 0 HD2 DPR A 5 26.578 24.586 19.825 1.00 0.00 H new HETATM 0 HB3 DPR A 5 27.515 21.726 18.690 1.00 0.00 H new HETATM 0 HB2 DPR A 5 29.255 21.865 18.533 1.00 0.00 H new HETATM 0 HA DPR A 5 27.719 22.770 16.561 1.00 0.00 H new ATOM 75 N ARG A 6 29.785 23.374 15.640 1.00 0.00 N ATOM 76 CA ARG A 6 31.000 23.785 14.973 1.00 0.00 C ATOM 77 C ARG A 6 30.705 24.519 13.676 1.00 0.00 C ATOM 78 O ARG A 6 31.674 24.721 12.955 1.00 0.00 O ATOM 79 CB ARG A 6 31.906 22.586 14.704 1.00 0.00 C ATOM 80 CG ARG A 6 32.536 22.054 15.996 1.00 0.00 C ATOM 81 CD ARG A 6 33.016 20.625 15.797 1.00 0.00 C ATOM 82 NE ARG A 6 34.058 20.435 14.780 1.00 0.00 N ATOM 83 CZ ARG A 6 35.364 20.569 15.022 1.00 0.00 C ATOM 84 NH1 ARG A 6 36.245 20.183 14.086 1.00 0.00 N ATOM 85 NH2 ARG A 6 35.923 20.845 16.207 1.00 0.00 N ATOM 0 H ARG A 6 29.236 22.676 15.139 1.00 0.00 H new ATOM 0 HA ARG A 6 31.518 24.474 15.641 1.00 0.00 H new ATOM 0 HB2 ARG A 6 31.330 21.794 14.226 1.00 0.00 H new ATOM 0 HB3 ARG A 6 32.693 22.873 14.006 1.00 0.00 H new ATOM 0 HG2 ARG A 6 33.372 22.689 16.289 1.00 0.00 H new ATOM 0 HG3 ARG A 6 31.808 22.091 16.806 1.00 0.00 H new ATOM 0 HD2 ARG A 6 33.393 20.253 16.750 1.00 0.00 H new ATOM 0 HD3 ARG A 6 32.158 20.008 15.530 1.00 0.00 H new ATOM 0 HE ARG A 6 33.767 20.186 13.834 1.00 0.00 H new ATOM 0 HH11 ARG A 6 35.914 19.793 13.204 1.00 0.00 H new ATOM 0 HH12 ARG A 6 37.246 20.279 14.257 1.00 0.00 H new ATOM 0 HH21 ARG A 6 35.335 20.973 17.031 1.00 0.00 H new ATOM 0 HH22 ARG A 6 36.937 20.927 16.286 1.00 0.00 H new HETATM 99 N DLE A 7 29.464 24.966 13.425 1.00 0.00 N HETATM 100 CA DLE A 7 28.971 25.299 12.102 1.00 0.00 C HETATM 101 CB DLE A 7 27.901 26.382 12.221 1.00 0.00 C HETATM 102 CG DLE A 7 28.259 27.733 12.821 1.00 0.00 C HETATM 103 CD1 DLE A 7 29.466 28.328 12.085 1.00 0.00 C HETATM 104 CD2 DLE A 7 27.014 28.614 12.856 1.00 0.00 C HETATM 105 C DLE A 7 28.500 24.045 11.360 1.00 0.00 C HETATM 106 O DLE A 7 28.355 23.023 12.031 1.00 0.00 O HETATM 0 HD23 DLE A 7 26.638 28.753 11.842 1.00 0.00 H new HETATM 0 HD22 DLE A 7 26.247 28.136 13.465 1.00 0.00 H new HETATM 0 HD21 DLE A 7 27.266 29.584 13.285 1.00 0.00 H new HETATM 0 HD13 DLE A 7 30.318 27.655 12.181 1.00 0.00 H new HETATM 0 HD12 DLE A 7 29.222 28.457 11.030 1.00 0.00 H new HETATM 0 HD11 DLE A 7 29.717 29.295 12.520 1.00 0.00 H new HETATM 0 HG DLE A 7 28.581 27.639 13.858 1.00 0.00 H new HETATM 0 HB3 DLE A 7 27.509 26.564 11.220 1.00 0.00 H new HETATM 0 HB2 DLE A 7 27.084 25.969 12.813 1.00 0.00 H new HETATM 0 HA DLE A 7 29.777 25.708 11.493 1.00 0.00 H new HETATM 0 H DLE A 7 29.087 25.442 14.245 1.00 0.00 H new HETATM 118 N DTH A 8 28.417 24.188 10.038 1.00 0.00 N HETATM 119 CA DTH A 8 27.928 23.081 9.239 1.00 0.00 C HETATM 120 CB DTH A 8 28.050 23.335 7.731 1.00 0.00 C HETATM 121 CG2 DTH A 8 29.465 23.398 7.155 1.00 0.00 C HETATM 122 OG1 DTH A 8 27.307 22.365 7.023 1.00 0.00 O HETATM 123 C DTH A 8 26.481 22.822 9.648 1.00 0.00 C HETATM 124 O DTH A 8 25.817 23.847 9.802 1.00 0.00 O HETATM 0 HG23 DTH A 8 30.018 24.205 7.635 1.00 0.00 H new HETATM 0 HG22 DTH A 8 29.974 22.451 7.336 1.00 0.00 H new HETATM 0 HG21 DTH A 8 29.413 23.582 6.082 1.00 0.00 H new HETATM 0 HG1 DTH A 8 27.386 22.531 6.060 1.00 0.00 H new HETATM 0 HB DTH A 8 27.653 24.342 7.601 1.00 0.00 H new HETATM 0 HA DTH A 8 28.544 22.202 9.429 1.00 0.00 H new HETATM 0 H DTH A 8 28.791 25.020 9.582 1.00 0.00 H new ATOM 132 N PRO A 9 25.995 21.634 10.004 1.00 0.00 N ATOM 133 CA PRO A 9 24.588 21.332 10.186 1.00 0.00 C ATOM 134 C PRO A 9 23.976 21.743 11.516 1.00 0.00 C ATOM 135 O PRO A 9 22.780 21.598 11.738 1.00 0.00 O ATOM 136 CB PRO A 9 24.484 19.840 9.864 1.00 0.00 C ATOM 137 CG PRO A 9 25.762 19.288 10.505 1.00 0.00 C ATOM 138 CD PRO A 9 26.719 20.382 10.054 1.00 0.00 C ATOM 0 HA PRO A 9 23.974 21.943 9.524 1.00 0.00 H new ATOM 0 HB2 PRO A 9 23.587 19.392 10.291 1.00 0.00 H new ATOM 0 HB3 PRO A 9 24.453 19.655 8.790 1.00 0.00 H new ATOM 0 HG2 PRO A 9 25.692 19.206 11.590 1.00 0.00 H new ATOM 0 HG3 PRO A 9 26.035 18.303 10.128 1.00 0.00 H new ATOM 0 HD2 PRO A 9 27.560 20.458 10.744 1.00 0.00 H new ATOM 0 HD3 PRO A 9 27.132 20.144 9.074 1.00 0.00 H new ATOM 146 N GLU A 10 24.798 22.282 12.414 1.00 0.00 N ATOM 147 CA GLU A 10 24.398 22.498 13.796 1.00 0.00 C ATOM 148 C GLU A 10 24.010 23.928 14.133 1.00 0.00 C ATOM 149 O GLU A 10 23.754 24.317 15.279 1.00 0.00 O ATOM 150 CB GLU A 10 25.634 22.141 14.620 1.00 0.00 C ATOM 151 CG GLU A 10 26.243 20.748 14.494 1.00 0.00 C ATOM 152 CD GLU A 10 27.153 20.429 15.668 1.00 0.00 C ATOM 153 OE1 GLU A 10 26.708 19.728 16.611 1.00 0.00 O ATOM 154 OE2 GLU A 10 28.349 20.766 15.558 1.00 0.00 O ATOM 0 H GLU A 10 25.751 22.578 12.203 1.00 0.00 H new ATOM 0 HA GLU A 10 23.510 21.899 13.998 1.00 0.00 H new ATOM 0 HB2 GLU A 10 26.413 22.862 14.370 1.00 0.00 H new ATOM 0 HB3 GLU A 10 25.383 22.294 15.669 1.00 0.00 H new ATOM 0 HG2 GLU A 10 25.447 20.006 14.437 1.00 0.00 H new ATOM 0 HG3 GLU A 10 26.809 20.680 13.565 1.00 0.00 H new TER 161 GLU A 10