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 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 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+ 179:sc= 0 (180deg=-0.00264) USER MOD Single : A 8 DTH OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 23.793 25.338 12.786 1.00 0.00 N ATOM 2 CA ALA A 1 23.436 26.720 13.003 1.00 0.00 C ATOM 3 C ALA A 1 22.272 27.021 13.940 1.00 0.00 C ATOM 4 O ALA A 1 22.306 28.026 14.655 1.00 0.00 O ATOM 5 CB ALA A 1 23.411 27.572 11.737 1.00 0.00 C ATOM 0 H1 ALA A 1 24.587 25.286 12.116 1.00 0.00 H new ATOM 0 HA ALA A 1 24.294 27.045 13.591 1.00 0.00 H new ATOM 0 HB1 ALA A 1 23.134 28.595 11.992 1.00 0.00 H new ATOM 0 HB2 ALA A 1 24.399 27.568 11.276 1.00 0.00 H new ATOM 0 HB3 ALA A 1 22.683 27.162 11.037 1.00 0.00 H new ATOM 11 N ALA A 2 21.348 26.064 13.974 1.00 0.00 N ATOM 12 CA ALA A 2 20.244 26.178 14.900 1.00 0.00 C ATOM 13 C ALA A 2 20.638 26.195 16.367 1.00 0.00 C ATOM 14 O ALA A 2 19.912 26.758 17.196 1.00 0.00 O ATOM 15 CB ALA A 2 19.229 25.062 14.664 1.00 0.00 C ATOM 0 H ALA A 2 21.346 25.229 13.388 1.00 0.00 H new ATOM 0 HA ALA A 2 19.806 27.154 14.692 1.00 0.00 H new ATOM 0 HB1 ALA A 2 18.405 25.164 15.370 1.00 0.00 H new ATOM 0 HB2 ALA A 2 18.845 25.129 13.646 1.00 0.00 H new ATOM 0 HB3 ALA A 2 19.712 24.095 14.807 1.00 0.00 H new ATOM 21 N ARG A 3 21.751 25.612 16.809 1.00 0.00 N ATOM 22 CA ARG A 3 22.139 25.257 18.160 1.00 0.00 C ATOM 23 C ARG A 3 23.535 25.625 18.652 1.00 0.00 C ATOM 24 O ARG A 3 23.660 26.017 19.802 1.00 0.00 O ATOM 25 CB ARG A 3 21.655 23.856 18.494 1.00 0.00 C ATOM 26 CG ARG A 3 22.150 22.732 17.578 1.00 0.00 C ATOM 27 CD ARG A 3 21.704 21.369 18.088 1.00 0.00 C ATOM 28 NE ARG A 3 22.290 20.294 17.280 1.00 0.00 N ATOM 29 CZ ARG A 3 21.784 19.079 17.042 1.00 0.00 C ATOM 30 NH1 ARG A 3 22.527 18.252 16.295 1.00 0.00 N ATOM 31 NH2 ARG A 3 20.534 18.705 17.368 1.00 0.00 N ATOM 0 H ARG A 3 22.482 25.350 16.147 1.00 0.00 H new ATOM 0 HA ARG A 3 21.604 25.965 18.793 1.00 0.00 H new ATOM 0 HB2 ARG A 3 21.957 23.624 19.515 1.00 0.00 H new ATOM 0 HB3 ARG A 3 20.565 23.857 18.477 1.00 0.00 H new ATOM 0 HG2 ARG A 3 21.769 22.888 16.569 1.00 0.00 H new ATOM 0 HG3 ARG A 3 23.238 22.762 17.517 1.00 0.00 H new ATOM 0 HD2 ARG A 3 22.001 21.250 19.130 1.00 0.00 H new ATOM 0 HD3 ARG A 3 20.617 21.302 18.057 1.00 0.00 H new ATOM 0 HE ARG A 3 23.191 20.497 16.848 1.00 0.00 H new ATOM 0 HH11 ARG A 3 23.431 18.561 15.938 1.00 0.00 H new ATOM 0 HH12 ARG A 3 22.189 17.313 16.083 1.00 0.00 H new ATOM 0 HH21 ARG A 3 19.907 19.366 17.827 1.00 0.00 H new ATOM 0 HH22 ARG A 3 20.213 17.760 17.157 1.00 0.00 H new HETATM 45 N DVA A 4 24.425 25.690 17.658 1.00 0.00 N HETATM 46 CA DVA A 4 25.752 26.280 17.671 1.00 0.00 C HETATM 47 CB DVA A 4 25.769 27.526 16.793 1.00 0.00 C HETATM 48 CG1 DVA A 4 24.847 28.618 17.330 1.00 0.00 C HETATM 49 CG2 DVA A 4 27.199 28.079 16.751 1.00 0.00 C HETATM 50 C DVA A 4 26.714 25.196 17.207 1.00 0.00 C HETATM 51 O DVA A 4 26.794 24.985 15.998 1.00 0.00 O HETATM 0 HG23 DVA A 4 27.520 28.334 17.761 1.00 0.00 H new HETATM 0 HG22 DVA A 4 27.869 27.325 16.336 1.00 0.00 H new HETATM 0 HG21 DVA A 4 27.226 28.971 16.126 1.00 0.00 H new HETATM 0 HG13 DVA A 4 23.824 28.244 17.369 1.00 0.00 H new HETATM 0 HG12 DVA A 4 25.167 28.904 18.332 1.00 0.00 H new HETATM 0 HG11 DVA A 4 24.891 29.487 16.673 1.00 0.00 H new HETATM 0 HB DVA A 4 25.419 27.241 15.801 1.00 0.00 H new HETATM 0 HA DVA A 4 26.054 26.616 18.663 1.00 0.00 H new HETATM 61 N DPR A 5 27.431 24.564 18.139 1.00 0.00 N HETATM 62 CA DPR A 5 28.451 23.620 17.731 1.00 0.00 C HETATM 63 CB DPR A 5 28.858 22.881 19.003 1.00 0.00 C HETATM 64 CG DPR A 5 27.772 23.196 20.030 1.00 0.00 C HETATM 65 CD DPR A 5 27.276 24.556 19.577 1.00 0.00 C HETATM 66 C DPR A 5 29.604 24.287 16.986 1.00 0.00 C HETATM 67 O DPR A 5 30.027 25.389 17.307 1.00 0.00 O HETATM 0 HG3 DPR A 5 26.977 22.451 20.021 1.00 0.00 H new HETATM 0 HG2 DPR A 5 28.169 23.226 21.045 1.00 0.00 H new HETATM 0 HD3 DPR A 5 27.853 25.358 20.038 1.00 0.00 H new HETATM 0 HD2 DPR A 5 26.235 24.708 19.860 1.00 0.00 H new HETATM 0 HB3 DPR A 5 28.930 21.808 18.826 1.00 0.00 H new HETATM 0 HB2 DPR A 5 29.836 23.213 19.353 1.00 0.00 H new HETATM 0 HA DPR A 5 28.077 22.909 16.994 1.00 0.00 H new ATOM 75 N ARG A 6 30.126 23.556 15.998 1.00 0.00 N ATOM 76 CA ARG A 6 31.299 23.848 15.196 1.00 0.00 C ATOM 77 C ARG A 6 31.009 24.503 13.852 1.00 0.00 C ATOM 78 O ARG A 6 32.026 24.931 13.304 1.00 0.00 O ATOM 79 CB ARG A 6 32.303 22.704 15.186 1.00 0.00 C ATOM 80 CG ARG A 6 32.962 22.388 16.526 1.00 0.00 C ATOM 81 CD ARG A 6 33.733 21.076 16.377 1.00 0.00 C ATOM 82 NE ARG A 6 32.823 19.937 16.229 1.00 0.00 N ATOM 83 CZ ARG A 6 32.133 19.282 17.170 1.00 0.00 C ATOM 84 NH1 ARG A 6 31.351 18.238 16.861 1.00 0.00 N ATOM 85 NH2 ARG A 6 32.188 19.621 18.461 1.00 0.00 N ATOM 0 H ARG A 6 29.697 22.673 15.722 1.00 0.00 H new ATOM 0 HA ARG A 6 31.821 24.653 15.713 1.00 0.00 H new ATOM 0 HB2 ARG A 6 31.799 21.806 14.830 1.00 0.00 H new ATOM 0 HB3 ARG A 6 33.085 22.938 14.464 1.00 0.00 H new ATOM 0 HG2 ARG A 6 33.635 23.194 16.819 1.00 0.00 H new ATOM 0 HG3 ARG A 6 32.209 22.301 17.309 1.00 0.00 H new ATOM 0 HD2 ARG A 6 34.390 21.134 15.509 1.00 0.00 H new ATOM 0 HD3 ARG A 6 34.369 20.925 17.249 1.00 0.00 H new ATOM 0 HE ARG A 6 32.698 19.596 15.276 1.00 0.00 H new ATOM 0 HH11 ARG A 6 31.273 17.928 15.892 1.00 0.00 H new ATOM 0 HH12 ARG A 6 30.834 17.753 17.595 1.00 0.00 H new ATOM 0 HH21 ARG A 6 32.771 20.404 18.758 1.00 0.00 H new ATOM 0 HH22 ARG A 6 31.647 19.097 19.149 1.00 0.00 H new HETATM 99 N DLE A 7 29.788 24.576 13.331 1.00 0.00 N HETATM 100 CA DLE A 7 29.562 24.817 11.915 1.00 0.00 C HETATM 101 CB DLE A 7 29.403 26.319 11.736 1.00 0.00 C HETATM 102 CG DLE A 7 28.382 26.884 12.724 1.00 0.00 C HETATM 103 CD1 DLE A 7 28.047 28.367 12.515 1.00 0.00 C HETATM 104 CD2 DLE A 7 27.033 26.177 12.823 1.00 0.00 C HETATM 105 C DLE A 7 28.546 23.879 11.289 1.00 0.00 C HETATM 106 O DLE A 7 27.895 23.115 12.018 1.00 0.00 O HETATM 0 HD23 DLE A 7 26.538 26.200 11.852 1.00 0.00 H new HETATM 0 HD22 DLE A 7 27.186 25.142 13.127 1.00 0.00 H new HETATM 0 HD21 DLE A 7 26.410 26.684 13.560 1.00 0.00 H new HETATM 0 HD13 DLE A 7 28.953 28.963 12.621 1.00 0.00 H new HETATM 0 HD12 DLE A 7 27.634 28.509 11.517 1.00 0.00 H new HETATM 0 HD11 DLE A 7 27.316 28.683 13.259 1.00 0.00 H new HETATM 0 HG DLE A 7 28.939 26.713 13.645 1.00 0.00 H new HETATM 0 HB3 DLE A 7 30.365 26.810 11.881 1.00 0.00 H new HETATM 0 HB2 DLE A 7 29.086 26.536 10.716 1.00 0.00 H new HETATM 0 HA DLE A 7 30.417 24.535 11.301 1.00 0.00 H new HETATM 118 N DTH A 8 28.463 23.819 9.965 1.00 0.00 N HETATM 119 CA DTH A 8 27.840 22.709 9.271 1.00 0.00 C HETATM 120 CB DTH A 8 28.205 22.604 7.790 1.00 0.00 C HETATM 121 CG2 DTH A 8 29.609 22.070 7.513 1.00 0.00 C HETATM 122 OG1 DTH A 8 27.322 21.799 7.041 1.00 0.00 O HETATM 123 C DTH A 8 26.347 22.720 9.561 1.00 0.00 C HETATM 124 O DTH A 8 25.709 23.770 9.548 1.00 0.00 O HETATM 0 HG23 DTH A 8 30.346 22.729 7.972 1.00 0.00 H new HETATM 0 HG22 DTH A 8 29.707 21.069 7.932 1.00 0.00 H new HETATM 0 HG21 DTH A 8 29.778 22.031 6.437 1.00 0.00 H new HETATM 0 HG1 DTH A 8 27.613 21.777 6.105 1.00 0.00 H new HETATM 0 HB DTH A 8 28.139 23.646 7.477 1.00 0.00 H new HETATM 0 HA DTH A 8 28.253 21.781 9.666 1.00 0.00 H new HETATM 0 H DTH A 8 29.086 24.450 9.461 1.00 0.00 H new ATOM 132 N PRO A 9 25.637 21.622 9.810 1.00 0.00 N ATOM 133 CA PRO A 9 24.206 21.536 10.041 1.00 0.00 C ATOM 134 C PRO A 9 23.699 22.026 11.386 1.00 0.00 C ATOM 135 O PRO A 9 22.572 21.820 11.845 1.00 0.00 O ATOM 136 CB PRO A 9 23.738 20.111 9.754 1.00 0.00 C ATOM 137 CG PRO A 9 25.021 19.353 10.083 1.00 0.00 C ATOM 138 CD PRO A 9 26.189 20.280 9.773 1.00 0.00 C ATOM 0 HA PRO A 9 23.760 22.248 9.346 1.00 0.00 H new ATOM 0 HB2 PRO A 9 22.901 19.810 10.384 1.00 0.00 H new ATOM 0 HB3 PRO A 9 23.424 19.974 8.719 1.00 0.00 H new ATOM 0 HG2 PRO A 9 25.034 19.057 11.132 1.00 0.00 H new ATOM 0 HG3 PRO A 9 25.089 18.439 9.493 1.00 0.00 H new ATOM 0 HD2 PRO A 9 26.988 20.164 10.505 1.00 0.00 H new ATOM 0 HD3 PRO A 9 26.618 20.058 8.796 1.00 0.00 H new ATOM 146 N GLU A 10 24.545 22.731 12.134 1.00 0.00 N ATOM 147 CA GLU A 10 24.432 23.025 13.543 1.00 0.00 C ATOM 148 C GLU A 10 24.024 24.481 13.784 1.00 0.00 C ATOM 149 O GLU A 10 23.914 24.824 14.954 1.00 0.00 O ATOM 150 CB GLU A 10 25.631 22.537 14.349 1.00 0.00 C ATOM 151 CG GLU A 10 25.933 21.056 14.146 1.00 0.00 C ATOM 152 CD GLU A 10 24.877 20.137 14.754 1.00 0.00 C ATOM 153 OE1 GLU A 10 24.018 19.613 14.018 1.00 0.00 O ATOM 154 OE2 GLU A 10 24.858 19.927 15.981 1.00 0.00 O ATOM 0 H GLU A 10 25.389 23.138 11.731 1.00 0.00 H new ATOM 0 HA GLU A 10 23.607 22.436 13.943 1.00 0.00 H new ATOM 0 HB2 GLU A 10 26.508 23.121 14.071 1.00 0.00 H new ATOM 0 HB3 GLU A 10 25.448 22.721 15.408 1.00 0.00 H new ATOM 0 HG2 GLU A 10 26.012 20.851 13.078 1.00 0.00 H new ATOM 0 HG3 GLU A 10 26.903 20.826 14.587 1.00 0.00 H new TER 161 GLU A 10