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= -0.0353 (180deg=-0.333) USER MOD Single : A 8 DTH OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 23.614 24.900 12.500 1.00 0.00 N ATOM 2 CA ALA A 1 23.262 26.257 12.099 1.00 0.00 C ATOM 3 C ALA A 1 22.453 27.045 13.119 1.00 0.00 C ATOM 4 O ALA A 1 22.745 28.214 13.358 1.00 0.00 O ATOM 5 CB ALA A 1 22.516 26.265 10.776 1.00 0.00 C ATOM 0 H1 ALA A 1 24.638 24.759 12.386 1.00 0.00 H new ATOM 0 HA ALA A 1 24.225 26.759 12.008 1.00 0.00 H new ATOM 0 HB1 ALA A 1 22.268 27.291 10.505 1.00 0.00 H new ATOM 0 HB2 ALA A 1 23.145 25.827 10.001 1.00 0.00 H new ATOM 0 HB3 ALA A 1 21.599 25.683 10.872 1.00 0.00 H new ATOM 11 N ALA A 2 21.398 26.449 13.680 1.00 0.00 N ATOM 12 CA ALA A 2 20.589 27.047 14.722 1.00 0.00 C ATOM 13 C ALA A 2 20.901 26.450 16.090 1.00 0.00 C ATOM 14 O ALA A 2 20.124 26.553 17.028 1.00 0.00 O ATOM 15 CB ALA A 2 19.122 26.954 14.295 1.00 0.00 C ATOM 0 H ALA A 2 21.083 25.517 13.410 1.00 0.00 H new ATOM 0 HA ALA A 2 20.827 28.103 14.846 1.00 0.00 H new ATOM 0 HB1 ALA A 2 18.490 27.398 15.064 1.00 0.00 H new ATOM 0 HB2 ALA A 2 18.982 27.490 13.356 1.00 0.00 H new ATOM 0 HB3 ALA A 2 18.848 25.908 14.160 1.00 0.00 H new ATOM 21 N ARG A 3 22.001 25.741 16.336 1.00 0.00 N ATOM 22 CA ARG A 3 22.346 25.111 17.597 1.00 0.00 C ATOM 23 C ARG A 3 23.654 25.545 18.240 1.00 0.00 C ATOM 24 O ARG A 3 23.723 25.811 19.440 1.00 0.00 O ATOM 25 CB ARG A 3 22.296 23.586 17.553 1.00 0.00 C ATOM 26 CG ARG A 3 20.837 23.161 17.386 1.00 0.00 C ATOM 27 CD ARG A 3 20.766 21.640 17.526 1.00 0.00 C ATOM 28 NE ARG A 3 21.284 20.894 16.378 1.00 0.00 N ATOM 29 CZ ARG A 3 20.593 20.573 15.277 1.00 0.00 C ATOM 30 NH1 ARG A 3 21.304 20.049 14.267 1.00 0.00 N ATOM 31 NH2 ARG A 3 19.283 20.801 15.101 1.00 0.00 N ATOM 0 H ARG A 3 22.710 25.586 15.619 1.00 0.00 H new ATOM 0 HA ARG A 3 21.550 25.489 18.238 1.00 0.00 H new ATOM 0 HB2 ARG A 3 22.899 23.210 16.726 1.00 0.00 H new ATOM 0 HB3 ARG A 3 22.712 23.165 18.468 1.00 0.00 H new ATOM 0 HG2 ARG A 3 20.212 23.642 18.138 1.00 0.00 H new ATOM 0 HG3 ARG A 3 20.459 23.472 16.412 1.00 0.00 H new ATOM 0 HD2 ARG A 3 21.323 21.344 18.415 1.00 0.00 H new ATOM 0 HD3 ARG A 3 19.728 21.352 17.690 1.00 0.00 H new ATOM 0 HE ARG A 3 22.257 20.592 16.421 1.00 0.00 H new ATOM 0 HH11 ARG A 3 22.310 19.917 14.367 1.00 0.00 H new ATOM 0 HH12 ARG A 3 20.838 19.783 13.400 1.00 0.00 H new ATOM 0 HH21 ARG A 3 18.740 21.250 15.838 1.00 0.00 H new ATOM 0 HH22 ARG A 3 18.830 20.525 14.230 1.00 0.00 H new HETATM 45 N DVA A 4 24.718 25.512 17.431 1.00 0.00 N HETATM 46 CA DVA A 4 26.026 25.870 17.962 1.00 0.00 C HETATM 47 CB DVA A 4 26.367 27.277 17.498 1.00 0.00 C HETATM 48 CG1 DVA A 4 25.358 28.307 17.997 1.00 0.00 C HETATM 49 CG2 DVA A 4 27.714 27.706 18.089 1.00 0.00 C HETATM 50 C DVA A 4 27.071 24.902 17.430 1.00 0.00 C HETATM 51 O DVA A 4 27.101 24.814 16.206 1.00 0.00 O HETATM 0 HG23 DVA A 4 27.656 27.690 19.177 1.00 0.00 H new HETATM 0 HG22 DVA A 4 28.492 27.019 17.757 1.00 0.00 H new HETATM 0 HG21 DVA A 4 27.954 28.715 17.753 1.00 0.00 H new HETATM 0 HG13 DVA A 4 24.366 28.057 17.620 1.00 0.00 H new HETATM 0 HG12 DVA A 4 25.344 28.304 19.087 1.00 0.00 H new HETATM 0 HG11 DVA A 4 25.642 29.297 17.641 1.00 0.00 H new HETATM 0 HB DVA A 4 26.374 27.245 16.408 1.00 0.00 H new HETATM 0 HA DVA A 4 26.012 25.824 19.051 1.00 0.00 H new HETATM 61 N DPR A 5 27.982 24.293 18.189 1.00 0.00 N HETATM 62 CA DPR A 5 28.913 23.253 17.783 1.00 0.00 C HETATM 63 CB DPR A 5 29.462 22.604 19.053 1.00 0.00 C HETATM 64 CG DPR A 5 29.341 23.693 20.116 1.00 0.00 C HETATM 65 CD DPR A 5 28.082 24.398 19.633 1.00 0.00 C HETATM 66 C DPR A 5 30.026 23.889 16.945 1.00 0.00 C HETATM 67 O DPR A 5 30.713 24.816 17.381 1.00 0.00 O HETATM 0 HG3 DPR A 5 29.230 23.284 21.120 1.00 0.00 H new HETATM 0 HG2 DPR A 5 30.207 24.354 20.135 1.00 0.00 H new HETATM 0 HD3 DPR A 5 28.105 25.447 19.930 1.00 0.00 H new HETATM 0 HD2 DPR A 5 27.203 23.954 20.101 1.00 0.00 H new HETATM 0 HB3 DPR A 5 28.890 21.717 19.325 1.00 0.00 H new HETATM 0 HB2 DPR A 5 30.497 22.288 18.923 1.00 0.00 H new HETATM 0 HA DPR A 5 28.431 22.489 17.173 1.00 0.00 H new ATOM 75 N ARG A 6 30.187 23.431 15.705 1.00 0.00 N ATOM 76 CA ARG A 6 31.161 23.953 14.772 1.00 0.00 C ATOM 77 C ARG A 6 30.408 24.452 13.542 1.00 0.00 C ATOM 78 O ARG A 6 30.844 24.279 12.405 1.00 0.00 O ATOM 79 CB ARG A 6 32.285 22.968 14.466 1.00 0.00 C ATOM 80 CG ARG A 6 33.191 22.715 15.662 1.00 0.00 C ATOM 81 CD ARG A 6 34.395 21.888 15.224 1.00 0.00 C ATOM 82 NE ARG A 6 35.286 22.583 14.284 1.00 0.00 N ATOM 83 CZ ARG A 6 36.354 21.996 13.726 1.00 0.00 C ATOM 84 NH1 ARG A 6 37.088 22.663 12.830 1.00 0.00 N ATOM 85 NH2 ARG A 6 36.810 20.755 13.959 1.00 0.00 N ATOM 0 H ARG A 6 29.627 22.670 15.321 1.00 0.00 H new ATOM 0 HA ARG A 6 31.693 24.793 15.219 1.00 0.00 H new ATOM 0 HB2 ARG A 6 31.854 22.023 14.137 1.00 0.00 H new ATOM 0 HB3 ARG A 6 32.882 23.351 13.639 1.00 0.00 H new ATOM 0 HG2 ARG A 6 33.523 23.662 16.087 1.00 0.00 H new ATOM 0 HG3 ARG A 6 32.641 22.190 16.443 1.00 0.00 H new ATOM 0 HD2 ARG A 6 34.967 21.601 16.107 1.00 0.00 H new ATOM 0 HD3 ARG A 6 34.041 20.967 14.760 1.00 0.00 H new ATOM 0 HE ARG A 6 35.083 23.554 14.046 1.00 0.00 H new ATOM 0 HH11 ARG A 6 36.835 23.617 12.572 1.00 0.00 H new ATOM 0 HH12 ARG A 6 37.901 22.218 12.404 1.00 0.00 H new ATOM 0 HH21 ARG A 6 36.328 20.151 14.625 1.00 0.00 H new ATOM 0 HH22 ARG A 6 37.639 20.416 13.470 1.00 0.00 H new HETATM 99 N DLE A 7 29.166 24.912 13.660 1.00 0.00 N HETATM 100 CA DLE A 7 28.400 25.467 12.558 1.00 0.00 C HETATM 101 CB DLE A 7 27.199 26.264 13.050 1.00 0.00 C HETATM 102 CG DLE A 7 27.560 27.665 13.534 1.00 0.00 C HETATM 103 CD1 DLE A 7 28.554 28.359 12.598 1.00 0.00 C HETATM 104 CD2 DLE A 7 26.313 28.526 13.735 1.00 0.00 C HETATM 105 C DLE A 7 27.998 24.227 11.772 1.00 0.00 C HETATM 106 O DLE A 7 27.442 23.315 12.386 1.00 0.00 O HETATM 0 HD23 DLE A 7 25.776 28.615 12.791 1.00 0.00 H new HETATM 0 HD22 DLE A 7 25.665 28.061 14.478 1.00 0.00 H new HETATM 0 HD21 DLE A 7 26.607 29.517 14.080 1.00 0.00 H new HETATM 0 HD13 DLE A 7 29.471 27.773 12.542 1.00 0.00 H new HETATM 0 HD12 DLE A 7 28.117 28.446 11.603 1.00 0.00 H new HETATM 0 HD11 DLE A 7 28.782 29.353 12.982 1.00 0.00 H new HETATM 0 HG DLE A 7 28.049 27.546 14.501 1.00 0.00 H new HETATM 0 HB3 DLE A 7 26.469 26.343 12.244 1.00 0.00 H new HETATM 0 HB2 DLE A 7 26.719 25.719 13.863 1.00 0.00 H new HETATM 0 HA DLE A 7 28.959 26.184 11.956 1.00 0.00 H new HETATM 0 H DLE A 7 28.871 25.080 14.622 1.00 0.00 H new HETATM 118 N DTH A 8 28.205 24.113 10.462 1.00 0.00 N HETATM 119 CA DTH A 8 27.861 22.908 9.742 1.00 0.00 C HETATM 120 CB DTH A 8 28.074 23.114 8.245 1.00 0.00 C HETATM 121 CG2 DTH A 8 29.500 23.473 7.843 1.00 0.00 C HETATM 122 OG1 DTH A 8 27.704 22.030 7.416 1.00 0.00 O HETATM 123 C DTH A 8 26.360 22.631 9.812 1.00 0.00 C HETATM 124 O DTH A 8 25.582 23.557 9.646 1.00 0.00 O HETATM 0 HG23 DTH A 8 29.793 24.402 8.331 1.00 0.00 H new HETATM 0 HG22 DTH A 8 30.176 22.674 8.148 1.00 0.00 H new HETATM 0 HG21 DTH A 8 29.552 23.599 6.762 1.00 0.00 H new HETATM 0 HG1 DTH A 8 27.877 22.261 6.479 1.00 0.00 H new HETATM 0 HB DTH A 8 27.400 23.955 8.080 1.00 0.00 H new HETATM 0 HA DTH A 8 28.469 22.117 10.181 1.00 0.00 H new HETATM 0 H DTH A 8 28.534 24.934 9.954 1.00 0.00 H new ATOM 132 N PRO A 9 25.880 21.462 10.255 1.00 0.00 N ATOM 133 CA PRO A 9 24.459 21.201 10.360 1.00 0.00 C ATOM 134 C PRO A 9 23.917 21.879 11.607 1.00 0.00 C ATOM 135 O PRO A 9 22.693 21.970 11.684 1.00 0.00 O ATOM 136 CB PRO A 9 24.194 19.705 10.441 1.00 0.00 C ATOM 137 CG PRO A 9 25.565 19.233 10.945 1.00 0.00 C ATOM 138 CD PRO A 9 26.574 20.192 10.331 1.00 0.00 C ATOM 0 HA PRO A 9 23.961 21.595 9.474 1.00 0.00 H new ATOM 0 HB2 PRO A 9 23.387 19.459 11.131 1.00 0.00 H new ATOM 0 HB3 PRO A 9 23.931 19.273 9.475 1.00 0.00 H new ATOM 0 HG2 PRO A 9 25.613 19.257 12.034 1.00 0.00 H new ATOM 0 HG3 PRO A 9 25.763 18.206 10.640 1.00 0.00 H new ATOM 0 HD2 PRO A 9 27.472 20.268 10.945 1.00 0.00 H new ATOM 0 HD3 PRO A 9 26.890 19.855 9.344 1.00 0.00 H new ATOM 146 N GLU A 10 24.720 22.296 12.586 1.00 0.00 N ATOM 147 CA GLU A 10 24.342 22.923 13.834 1.00 0.00 C ATOM 148 C GLU A 10 23.975 24.394 13.676 1.00 0.00 C ATOM 149 O GLU A 10 24.100 25.208 14.590 1.00 0.00 O ATOM 150 CB GLU A 10 25.398 22.613 14.895 1.00 0.00 C ATOM 151 CG GLU A 10 25.686 21.147 15.231 1.00 0.00 C ATOM 152 CD GLU A 10 24.456 20.344 15.597 1.00 0.00 C ATOM 153 OE1 GLU A 10 23.948 19.693 14.653 1.00 0.00 O ATOM 154 OE2 GLU A 10 23.965 20.302 16.746 1.00 0.00 O ATOM 0 H GLU A 10 25.732 22.191 12.512 1.00 0.00 H new ATOM 0 HA GLU A 10 23.407 22.491 14.192 1.00 0.00 H new ATOM 0 HB2 GLU A 10 26.334 23.070 14.575 1.00 0.00 H new ATOM 0 HB3 GLU A 10 25.099 23.112 15.817 1.00 0.00 H new ATOM 0 HG2 GLU A 10 26.172 20.678 14.375 1.00 0.00 H new ATOM 0 HG3 GLU A 10 26.393 21.107 16.060 1.00 0.00 H new TER 161 GLU A 10