USER MOD reduce.3.24.130724 H: found=0, std=0, add=57, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 58 hydrogens (28 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 ASP H1 : A 1 ASP N : A 8 DGN C :(NH2R) USER MOD NoAdj-H: A 1 ASP H2 : A 1 ASP N : A 8 DGN C :(NH2R) USER MOD NoAdj-H: A 5 DPR H : A 5 DPR N : A 4 THR C :(H bumps) USER MOD NoAdj-H: A 6 DAR H2 : A 6 DAR N : A 5 DPR C :(H bumps) USER MOD NoAdj-H: A 8 DGN H2 : A 8 DGN N : A 7 GLN C :(H bumps) USER MOD NoAdj-H: A 8 DGN H : A 8 DGN N : A 7 GLN C :(H bumps) USER MOD Single : A 1 ASP N :NH3+ -152:sc= -0.0925 (180deg=-0.679) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 GLN : amide:sc= 0.83 K(o=0.83,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 36.570 20.345 23.021 1.00 0.00 N ATOM 2 CA ASP A 1 36.151 21.431 23.888 1.00 0.00 C ATOM 3 C ASP A 1 36.097 22.798 23.226 1.00 0.00 C ATOM 4 O ASP A 1 35.631 23.795 23.781 1.00 0.00 O ATOM 5 CB ASP A 1 36.768 21.416 25.278 1.00 0.00 C ATOM 6 CG ASP A 1 36.846 20.012 25.859 1.00 0.00 C ATOM 7 OD1 ASP A 1 35.757 19.418 26.009 1.00 0.00 O ATOM 8 OD2 ASP A 1 37.961 19.557 26.214 1.00 0.00 O1- ATOM 0 H3 ASP A 1 36.149 19.454 23.353 1.00 0.00 H new ATOM 0 HA ASP A 1 35.101 21.206 24.078 1.00 0.00 H new ATOM 0 HB2 ASP A 1 37.769 21.845 25.234 1.00 0.00 H new ATOM 0 HB3 ASP A 1 36.179 22.049 25.942 1.00 0.00 H new ATOM 13 N ASP A 2 36.444 22.882 21.937 1.00 0.00 N ATOM 14 CA ASP A 2 36.092 23.973 21.059 1.00 0.00 C ATOM 15 C ASP A 2 35.001 23.575 20.082 1.00 0.00 C ATOM 16 O ASP A 2 34.905 22.411 19.690 1.00 0.00 O ATOM 17 CB ASP A 2 37.424 24.431 20.494 1.00 0.00 C ATOM 18 CG ASP A 2 37.347 25.729 19.700 1.00 0.00 C ATOM 19 OD1 ASP A 2 37.958 26.752 20.091 1.00 0.00 O ATOM 20 OD2 ASP A 2 36.739 25.788 18.614 1.00 0.00 O1- ATOM 0 H ASP A 2 36.996 22.161 21.473 1.00 0.00 H new ATOM 0 HA ASP A 2 35.614 24.824 21.544 1.00 0.00 H new ATOM 0 HB2 ASP A 2 38.130 24.560 21.314 1.00 0.00 H new ATOM 0 HB3 ASP A 2 37.823 23.647 19.851 1.00 0.00 H new ATOM 25 N PRO A 3 34.186 24.519 19.586 1.00 0.00 N ATOM 26 CA PRO A 3 33.255 24.324 18.496 1.00 0.00 C ATOM 27 C PRO A 3 33.837 23.934 17.144 1.00 0.00 C ATOM 28 O PRO A 3 33.209 23.143 16.427 1.00 0.00 O ATOM 29 CB PRO A 3 32.428 25.596 18.482 1.00 0.00 C ATOM 30 CG PRO A 3 32.463 26.070 19.929 1.00 0.00 C ATOM 31 CD PRO A 3 33.894 25.721 20.335 1.00 0.00 C ATOM 0 HA PRO A 3 32.656 23.431 18.675 1.00 0.00 H new ATOM 0 HB2 PRO A 3 32.851 26.340 17.807 1.00 0.00 H new ATOM 0 HB3 PRO A 3 31.408 25.406 18.148 1.00 0.00 H new ATOM 0 HG2 PRO A 3 32.262 27.138 20.015 1.00 0.00 H new ATOM 0 HG3 PRO A 3 31.726 25.556 20.546 1.00 0.00 H new ATOM 0 HD2 PRO A 3 34.587 26.525 20.086 1.00 0.00 H new ATOM 0 HD3 PRO A 3 33.974 25.552 21.409 1.00 0.00 H new ATOM 39 N THR A 4 34.966 24.555 16.811 1.00 0.00 N ATOM 40 CA THR A 4 35.464 24.752 15.465 1.00 0.00 C ATOM 41 C THR A 4 35.858 23.394 14.901 1.00 0.00 C ATOM 42 O THR A 4 36.781 22.816 15.480 1.00 0.00 O ATOM 43 CB THR A 4 36.698 25.646 15.516 1.00 0.00 C ATOM 44 OG1 THR A 4 36.251 26.966 15.705 1.00 0.00 O ATOM 45 CG2 THR A 4 37.610 25.794 14.301 1.00 0.00 C ATOM 0 H THR A 4 35.586 24.953 17.516 1.00 0.00 H new ATOM 0 HA THR A 4 34.701 25.217 14.841 1.00 0.00 H new ATOM 0 HB THR A 4 37.286 25.148 16.287 1.00 0.00 H new ATOM 0 HG1 THR A 4 37.022 27.570 15.744 1.00 0.00 H new ATOM 0 HG21 THR A 4 38.429 26.472 14.541 1.00 0.00 H new ATOM 0 HG22 THR A 4 38.014 24.819 14.028 1.00 0.00 H new ATOM 0 HG23 THR A 4 37.039 26.197 13.464 1.00 0.00 H new HETATM 53 N DPR A 5 35.177 22.860 13.891 1.00 0.00 N HETATM 54 CA DPR A 5 35.502 21.530 13.413 1.00 0.00 C HETATM 55 CB DPR A 5 34.692 21.263 12.150 1.00 0.00 C HETATM 56 CG DPR A 5 33.514 22.209 12.357 1.00 0.00 C HETATM 57 CD DPR A 5 34.049 23.393 13.151 1.00 0.00 C HETATM 58 C DPR A 5 35.249 20.430 14.435 1.00 0.00 C HETATM 59 O DPR A 5 35.764 19.360 14.143 1.00 0.00 O HETATM 0 HG3 DPR A 5 33.105 22.535 11.401 1.00 0.00 H new HETATM 0 HG2 DPR A 5 32.707 21.713 12.896 1.00 0.00 H new HETATM 0 HD3 DPR A 5 33.290 23.796 13.822 1.00 0.00 H new HETATM 0 HD2 DPR A 5 34.356 24.206 12.492 1.00 0.00 H new HETATM 0 HB3 DPR A 5 35.252 21.494 11.244 1.00 0.00 H new HETATM 0 HB2 DPR A 5 34.377 20.222 12.074 1.00 0.00 H new HETATM 0 HA DPR A 5 36.573 21.507 13.213 1.00 0.00 H new HETATM 67 N DAR A 6 34.480 20.645 15.509 1.00 0.00 N HETATM 68 CA DAR A 6 34.332 19.601 16.500 1.00 0.00 C HETATM 69 CB DAR A 6 33.187 19.949 17.440 1.00 0.00 C HETATM 70 CG DAR A 6 32.789 18.908 18.477 1.00 0.00 C HETATM 71 CD DAR A 6 31.842 19.417 19.565 1.00 0.00 C HETATM 72 NE DAR A 6 32.434 20.356 20.513 1.00 0.00 N HETATM 73 CZ DAR A 6 31.956 21.534 20.920 1.00 0.00 C HETATM 74 NH1 DAR A 6 32.734 22.271 21.717 1.00 0.00 N1+ HETATM 75 NH2 DAR A 6 30.730 21.992 20.612 1.00 0.00 N HETATM 76 C DAR A 6 35.638 19.255 17.188 1.00 0.00 C HETATM 77 O DAR A 6 35.881 18.115 17.585 1.00 0.00 O HETATM 0 HH22 DAR A 6 30.425 22.903 20.955 1.00 0.00 H new HETATM 0 HH21 DAR A 6 30.105 21.429 20.035 1.00 0.00 H new HETATM 0 HH12 DAR A 6 32.408 23.178 22.051 1.00 0.00 H new HETATM 0 HH11 DAR A 6 33.654 21.927 21.991 1.00 0.00 H new HETATM 0 HG3 DAR A 6 32.316 18.069 17.966 1.00 0.00 H new HETATM 0 HG2 DAR A 6 33.692 18.524 18.951 1.00 0.00 H new HETATM 0 HE DAR A 6 33.328 20.076 20.916 1.00 0.00 H new HETATM 0 HD3 DAR A 6 30.989 19.898 19.086 1.00 0.00 H new HETATM 0 HD2 DAR A 6 31.456 18.561 20.119 1.00 0.00 H new HETATM 0 HB3 DAR A 6 33.451 20.866 17.967 1.00 0.00 H new HETATM 0 HB2 DAR A 6 32.309 20.172 16.833 1.00 0.00 H new HETATM 0 HA DAR A 6 34.060 18.671 16.002 1.00 0.00 H new HETATM 0 H DAR A 6 33.859 21.454 15.524 1.00 0.00 H new ATOM 91 N GLN A 7 36.504 20.254 17.393 1.00 0.00 N ATOM 92 CA GLN A 7 37.705 20.259 18.198 1.00 0.00 C ATOM 93 C GLN A 7 37.544 19.990 19.689 1.00 0.00 C ATOM 94 O GLN A 7 38.038 20.708 20.554 1.00 0.00 O ATOM 95 CB GLN A 7 38.668 21.406 17.905 1.00 0.00 C ATOM 96 CG GLN A 7 39.423 21.133 16.608 1.00 0.00 C ATOM 97 CD GLN A 7 40.226 22.266 15.983 1.00 0.00 C ATOM 98 OE1 GLN A 7 41.446 22.250 16.019 1.00 0.00 O ATOM 99 NE2 GLN A 7 39.584 23.327 15.486 1.00 0.00 N ATOM 0 H GLN A 7 36.356 21.161 16.951 1.00 0.00 H new ATOM 0 HA GLN A 7 38.189 19.353 17.834 1.00 0.00 H new ATOM 0 HB2 GLN A 7 38.117 22.343 17.825 1.00 0.00 H new ATOM 0 HB3 GLN A 7 39.373 21.520 18.729 1.00 0.00 H new ATOM 0 HG2 GLN A 7 40.106 20.304 16.790 1.00 0.00 H new ATOM 0 HG3 GLN A 7 38.699 20.792 15.868 1.00 0.00 H new ATOM 0 HE21 GLN A 7 38.564 23.339 15.457 1.00 0.00 H new ATOM 0 HE22 GLN A 7 40.113 24.125 15.136 1.00 0.00 H new HETATM 108 N DGN A 8 36.825 18.923 20.039 1.00 0.00 N HETATM 109 CA DGN A 8 36.619 18.549 21.431 1.00 0.00 C HETATM 110 C DGN A 8 35.818 19.587 22.209 1.00 0.00 C HETATM 111 O DGN A 8 34.603 19.681 22.201 1.00 0.00 O HETATM 112 CB DGN A 8 36.014 17.158 21.557 1.00 0.00 C HETATM 113 CG DGN A 8 35.849 16.668 22.991 1.00 0.00 C HETATM 114 CD DGN A 8 35.635 15.168 23.080 1.00 0.00 C HETATM 115 OE1 DGN A 8 35.104 14.540 22.160 1.00 0.00 O HETATM 116 NE2 DGN A 8 35.963 14.561 24.229 1.00 0.00 N HETATM 0 HE22 DGN A 8 35.834 13.554 24.329 1.00 0.00 H new HETATM 0 HE21 DGN A 8 36.341 15.106 25.004 1.00 0.00 H new HETATM 0 HG3 DGN A 8 36.734 16.939 23.567 1.00 0.00 H new HETATM 0 HG2 DGN A 8 35.002 17.179 23.449 1.00 0.00 H new HETATM 0 HB3 DGN A 8 35.038 17.154 21.071 1.00 0.00 H new HETATM 0 HB2 DGN A 8 36.643 16.452 21.015 1.00 0.00 H new HETATM 0 HA DGN A 8 37.607 18.519 21.890 1.00 0.00 H new TER 125 DGN A 8