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 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 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+ -121:sc= -0.144 (180deg=-0.887) USER MOD Single : A 8 DTH OG1 : rot 180:sc= -0.37 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 23.281 25.016 12.722 1.00 0.00 N ATOM 2 CA ALA A 1 23.351 26.456 12.786 1.00 0.00 C ATOM 3 C ALA A 1 22.349 27.006 13.788 1.00 0.00 C ATOM 4 O ALA A 1 22.474 28.180 14.129 1.00 0.00 O ATOM 5 CB ALA A 1 23.159 27.053 11.389 1.00 0.00 C ATOM 0 H3 ALA A 1 24.208 24.612 12.967 1.00 0.00 H new ATOM 0 HA ALA A 1 24.340 26.748 13.139 1.00 0.00 H new ATOM 0 HB1 ALA A 1 23.213 28.140 11.447 1.00 0.00 H new ATOM 0 HB2 ALA A 1 23.942 26.686 10.726 1.00 0.00 H new ATOM 0 HB3 ALA A 1 22.185 26.759 10.998 1.00 0.00 H new ATOM 11 N ALA A 2 21.323 26.267 14.240 1.00 0.00 N ATOM 12 CA ALA A 2 20.520 26.693 15.365 1.00 0.00 C ATOM 13 C ALA A 2 20.666 25.821 16.593 1.00 0.00 C ATOM 14 O ALA A 2 20.048 26.056 17.639 1.00 0.00 O ATOM 15 CB ALA A 2 19.051 26.819 14.984 1.00 0.00 C ATOM 0 H ALA A 2 21.041 25.374 13.835 1.00 0.00 H new ATOM 0 HA ALA A 2 20.910 27.675 15.635 1.00 0.00 H new ATOM 0 HB1 ALA A 2 18.476 27.141 15.852 1.00 0.00 H new ATOM 0 HB2 ALA A 2 18.944 27.553 14.186 1.00 0.00 H new ATOM 0 HB3 ALA A 2 18.680 25.853 14.641 1.00 0.00 H new ATOM 21 N ARG A 3 21.660 24.933 16.589 1.00 0.00 N ATOM 22 CA ARG A 3 22.190 24.445 17.845 1.00 0.00 C ATOM 23 C ARG A 3 23.386 25.258 18.342 1.00 0.00 C ATOM 24 O ARG A 3 23.320 25.827 19.421 1.00 0.00 O ATOM 25 CB ARG A 3 22.617 22.986 17.724 1.00 0.00 C ATOM 26 CG ARG A 3 21.538 21.967 17.365 1.00 0.00 C ATOM 27 CD ARG A 3 22.155 20.671 16.870 1.00 0.00 C ATOM 28 NE ARG A 3 23.023 20.044 17.867 1.00 0.00 N ATOM 29 CZ ARG A 3 22.742 19.523 19.076 1.00 0.00 C ATOM 30 NH1 ARG A 3 23.645 18.899 19.848 1.00 0.00 N ATOM 31 NH2 ARG A 3 21.511 19.562 19.594 1.00 0.00 N ATOM 0 H ARG A 3 22.099 24.550 15.752 1.00 0.00 H new ATOM 0 HA ARG A 3 21.381 24.547 18.568 1.00 0.00 H new ATOM 0 HB2 ARG A 3 23.402 22.926 16.970 1.00 0.00 H new ATOM 0 HB3 ARG A 3 23.062 22.685 18.672 1.00 0.00 H new ATOM 0 HG2 ARG A 3 20.917 21.768 18.238 1.00 0.00 H new ATOM 0 HG3 ARG A 3 20.885 22.380 16.596 1.00 0.00 H new ATOM 0 HD2 ARG A 3 21.361 19.976 16.597 1.00 0.00 H new ATOM 0 HD3 ARG A 3 22.731 20.869 15.966 1.00 0.00 H new ATOM 0 HE ARG A 3 24.006 19.993 17.601 1.00 0.00 H new ATOM 0 HH11 ARG A 3 24.608 18.798 19.527 1.00 0.00 H new ATOM 0 HH12 ARG A 3 23.368 18.525 20.756 1.00 0.00 H new ATOM 0 HH21 ARG A 3 20.751 19.996 19.070 1.00 0.00 H new ATOM 0 HH22 ARG A 3 21.331 19.158 20.513 1.00 0.00 H new HETATM 45 N DVA A 4 24.364 25.506 17.467 1.00 0.00 N HETATM 46 CA DVA A 4 25.558 26.309 17.623 1.00 0.00 C HETATM 47 CB DVA A 4 25.592 27.554 16.740 1.00 0.00 C HETATM 48 CG1 DVA A 4 24.278 28.315 16.899 1.00 0.00 C HETATM 49 CG2 DVA A 4 26.750 28.505 17.024 1.00 0.00 C HETATM 50 C DVA A 4 26.797 25.447 17.395 1.00 0.00 C HETATM 51 O DVA A 4 26.854 24.741 16.394 1.00 0.00 O HETATM 0 HG23 DVA A 4 26.691 28.852 18.056 1.00 0.00 H new HETATM 0 HG22 DVA A 4 27.695 27.984 16.870 1.00 0.00 H new HETATM 0 HG21 DVA A 4 26.693 29.360 16.350 1.00 0.00 H new HETATM 0 HG13 DVA A 4 23.448 27.675 16.599 1.00 0.00 H new HETATM 0 HG12 DVA A 4 24.151 28.608 17.941 1.00 0.00 H new HETATM 0 HG11 DVA A 4 24.295 29.206 16.271 1.00 0.00 H new HETATM 0 HB DVA A 4 25.737 27.195 15.721 1.00 0.00 H new HETATM 0 HA DVA A 4 25.547 26.682 18.647 1.00 0.00 H new HETATM 61 N DPR A 5 27.765 25.422 18.308 1.00 0.00 N HETATM 62 CA DPR A 5 28.925 24.562 18.132 1.00 0.00 C HETATM 63 CB DPR A 5 29.724 24.602 19.427 1.00 0.00 C HETATM 64 CG DPR A 5 28.724 25.041 20.492 1.00 0.00 C HETATM 65 CD DPR A 5 27.830 25.952 19.656 1.00 0.00 C HETATM 66 C DPR A 5 29.916 24.951 17.044 1.00 0.00 C HETATM 67 O DPR A 5 30.159 26.095 16.652 1.00 0.00 O HETATM 0 HG3 DPR A 5 28.178 24.202 20.922 1.00 0.00 H new HETATM 0 HG2 DPR A 5 29.200 25.569 21.319 1.00 0.00 H new HETATM 0 HD3 DPR A 5 28.228 26.967 19.645 1.00 0.00 H new HETATM 0 HD2 DPR A 5 26.832 26.006 20.090 1.00 0.00 H new HETATM 0 HB3 DPR A 5 30.147 23.625 19.661 1.00 0.00 H new HETATM 0 HB2 DPR A 5 30.557 25.301 19.356 1.00 0.00 H new HETATM 0 HA DPR A 5 28.506 23.597 17.848 1.00 0.00 H new ATOM 75 N ARG A 6 30.389 23.914 16.342 1.00 0.00 N ATOM 76 CA ARG A 6 31.480 23.956 15.384 1.00 0.00 C ATOM 77 C ARG A 6 31.160 24.576 14.035 1.00 0.00 C ATOM 78 O ARG A 6 31.954 25.357 13.514 1.00 0.00 O ATOM 79 CB ARG A 6 32.174 22.608 15.232 1.00 0.00 C ATOM 80 CG ARG A 6 32.667 21.886 16.484 1.00 0.00 C ATOM 81 CD ARG A 6 33.690 20.769 16.302 1.00 0.00 C ATOM 82 NE ARG A 6 33.114 19.535 15.762 1.00 0.00 N ATOM 83 CZ ARG A 6 33.695 18.331 15.841 1.00 0.00 C ATOM 84 NH1 ARG A 6 32.919 17.254 15.677 1.00 0.00 N ATOM 85 NH2 ARG A 6 35.009 18.212 16.083 1.00 0.00 N ATOM 0 H ARG A 6 29.995 22.978 16.438 1.00 0.00 H new ATOM 0 HA ARG A 6 32.181 24.656 15.839 1.00 0.00 H new ATOM 0 HB2 ARG A 6 31.485 21.939 14.716 1.00 0.00 H new ATOM 0 HB3 ARG A 6 33.032 22.751 14.575 1.00 0.00 H new ATOM 0 HG2 ARG A 6 33.099 22.631 17.152 1.00 0.00 H new ATOM 0 HG3 ARG A 6 31.799 21.466 16.993 1.00 0.00 H new ATOM 0 HD2 ARG A 6 34.480 21.115 15.635 1.00 0.00 H new ATOM 0 HD3 ARG A 6 34.156 20.553 17.263 1.00 0.00 H new ATOM 0 HE ARG A 6 32.210 19.597 15.294 1.00 0.00 H new ATOM 0 HH11 ARG A 6 31.921 17.367 15.499 1.00 0.00 H new ATOM 0 HH12 ARG A 6 33.325 16.320 15.730 1.00 0.00 H new ATOM 0 HH21 ARG A 6 35.582 19.046 16.210 1.00 0.00 H new ATOM 0 HH22 ARG A 6 35.435 17.287 16.140 1.00 0.00 H new HETATM 99 N DLE A 7 30.019 24.201 13.445 1.00 0.00 N HETATM 100 CA DLE A 7 29.646 24.404 12.057 1.00 0.00 C HETATM 101 CB DLE A 7 29.107 25.800 11.791 1.00 0.00 C HETATM 102 CG DLE A 7 28.088 26.414 12.738 1.00 0.00 C HETATM 103 CD1 DLE A 7 27.593 27.806 12.326 1.00 0.00 C HETATM 104 CD2 DLE A 7 26.844 25.541 12.878 1.00 0.00 C HETATM 105 C DLE A 7 28.797 23.295 11.460 1.00 0.00 C HETATM 106 O DLE A 7 28.138 22.531 12.164 1.00 0.00 O HETATM 0 HD23 DLE A 7 26.373 25.419 11.902 1.00 0.00 H new HETATM 0 HD22 DLE A 7 27.127 24.564 13.269 1.00 0.00 H new HETATM 0 HD21 DLE A 7 26.142 26.016 13.563 1.00 0.00 H new HETATM 0 HD13 DLE A 7 28.437 28.494 12.281 1.00 0.00 H new HETATM 0 HD12 DLE A 7 27.119 27.748 11.346 1.00 0.00 H new HETATM 0 HD11 DLE A 7 26.870 28.166 13.058 1.00 0.00 H new HETATM 0 HG DLE A 7 28.637 26.494 13.676 1.00 0.00 H new HETATM 0 HB3 DLE A 7 29.962 26.476 11.752 1.00 0.00 H new HETATM 0 HB2 DLE A 7 28.661 25.792 10.796 1.00 0.00 H new HETATM 0 HA DLE A 7 30.582 24.335 11.503 1.00 0.00 H new HETATM 118 N DTH A 8 28.634 23.229 10.133 1.00 0.00 N HETATM 119 CA DTH A 8 27.788 22.291 9.419 1.00 0.00 C HETATM 120 CB DTH A 8 28.406 21.956 8.060 1.00 0.00 C HETATM 121 CG2 DTH A 8 29.627 21.050 8.173 1.00 0.00 C HETATM 122 OG1 DTH A 8 27.496 21.379 7.154 1.00 0.00 O HETATM 123 C DTH A 8 26.334 22.740 9.382 1.00 0.00 C HETATM 124 O DTH A 8 26.053 23.929 9.273 1.00 0.00 O HETATM 0 HG23 DTH A 8 30.392 21.543 8.773 1.00 0.00 H new HETATM 0 HG22 DTH A 8 29.341 20.112 8.649 1.00 0.00 H new HETATM 0 HG21 DTH A 8 30.022 20.847 7.178 1.00 0.00 H new HETATM 0 HG1 DTH A 8 27.952 21.191 6.307 1.00 0.00 H new HETATM 0 HB DTH A 8 28.714 22.925 7.667 1.00 0.00 H new HETATM 0 HA DTH A 8 27.747 21.350 9.967 1.00 0.00 H new HETATM 0 H DTH A 8 29.499 23.561 9.707 1.00 0.00 H new ATOM 132 N PRO A 9 25.389 21.800 9.473 1.00 0.00 N ATOM 133 CA PRO A 9 23.968 22.111 9.496 1.00 0.00 C ATOM 134 C PRO A 9 23.486 22.531 10.881 1.00 0.00 C ATOM 135 O PRO A 9 22.280 22.694 11.078 1.00 0.00 O ATOM 136 CB PRO A 9 23.288 20.829 9.025 1.00 0.00 C ATOM 137 CG PRO A 9 24.206 19.744 9.609 1.00 0.00 C ATOM 138 CD PRO A 9 25.576 20.364 9.401 1.00 0.00 C ATOM 0 HA PRO A 9 23.733 22.963 8.858 1.00 0.00 H new ATOM 0 HB2 PRO A 9 22.269 20.746 9.402 1.00 0.00 H new ATOM 0 HB3 PRO A 9 23.232 20.773 7.938 1.00 0.00 H new ATOM 0 HG2 PRO A 9 23.998 19.553 10.662 1.00 0.00 H new ATOM 0 HG3 PRO A 9 24.102 18.793 9.086 1.00 0.00 H new ATOM 0 HD2 PRO A 9 26.276 20.025 10.164 1.00 0.00 H new ATOM 0 HD3 PRO A 9 25.991 20.074 8.436 1.00 0.00 H new ATOM 146 N GLU A 10 24.300 22.552 11.940 1.00 0.00 N ATOM 147 CA GLU A 10 23.934 22.763 13.324 1.00 0.00 C ATOM 148 C GLU A 10 23.713 24.210 13.703 1.00 0.00 C ATOM 149 O GLU A 10 24.066 24.663 14.782 1.00 0.00 O ATOM 150 CB GLU A 10 24.930 22.037 14.230 1.00 0.00 C ATOM 151 CG GLU A 10 25.297 20.595 13.875 1.00 0.00 C ATOM 152 CD GLU A 10 26.077 19.931 14.998 1.00 0.00 C ATOM 153 OE1 GLU A 10 25.476 19.587 16.036 1.00 0.00 O ATOM 154 OE2 GLU A 10 27.298 19.696 14.834 1.00 0.00 O ATOM 0 H GLU A 10 25.304 22.410 11.833 1.00 0.00 H new ATOM 0 HA GLU A 10 22.947 22.325 13.472 1.00 0.00 H new ATOM 0 HB2 GLU A 10 25.850 22.621 14.252 1.00 0.00 H new ATOM 0 HB3 GLU A 10 24.526 22.040 15.242 1.00 0.00 H new ATOM 0 HG2 GLU A 10 24.390 20.026 13.674 1.00 0.00 H new ATOM 0 HG3 GLU A 10 25.890 20.583 12.961 1.00 0.00 H new TER 161 GLU A 10