USER MOD reduce.3.24.130724 H: found=0, std=0, add=58, rem=0, adj=1 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 H : A 8 DGN N : A 7 GLN C :(H bumps) USER MOD Single : A 1 ASP N :NH3+ 180:sc= -0.0536 (180deg=-0.0536) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0.0843 USER MOD Single : A 7 GLN : amide:sc= -0.114 K(o=-0.11,f=-0.88) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 36.653 20.394 23.015 1.00 0.00 N ATOM 2 CA ASP A 1 35.838 21.328 23.783 1.00 0.00 C ATOM 3 C ASP A 1 35.483 22.566 22.968 1.00 0.00 C ATOM 4 O ASP A 1 34.531 23.268 23.324 1.00 0.00 O ATOM 5 CB ASP A 1 36.607 21.773 25.038 1.00 0.00 C ATOM 6 CG ASP A 1 36.383 20.773 26.168 1.00 0.00 C ATOM 7 OD1 ASP A 1 37.216 19.896 26.329 1.00 0.00 O ATOM 8 OD2 ASP A 1 35.383 20.898 26.855 1.00 0.00 O1- ATOM 0 H3 ASP A 1 36.875 19.564 23.601 1.00 0.00 H new ATOM 0 HA ASP A 1 34.917 20.814 24.056 1.00 0.00 H new ATOM 0 HB2 ASP A 1 37.671 21.850 24.815 1.00 0.00 H new ATOM 0 HB3 ASP A 1 36.274 22.764 25.347 1.00 0.00 H new ATOM 13 N ASP A 2 36.248 22.839 21.889 1.00 0.00 N ATOM 14 CA ASP A 2 35.991 24.028 21.056 1.00 0.00 C ATOM 15 C ASP A 2 34.974 23.688 19.947 1.00 0.00 C ATOM 16 O ASP A 2 34.934 22.538 19.524 1.00 0.00 O ATOM 17 CB ASP A 2 37.299 24.502 20.404 1.00 0.00 C ATOM 18 CG ASP A 2 37.678 25.878 20.943 1.00 0.00 C ATOM 19 OD1 ASP A 2 37.978 25.968 22.122 1.00 0.00 O ATOM 20 OD2 ASP A 2 37.663 26.820 20.168 1.00 0.00 O1- ATOM 0 H ASP A 2 37.032 22.264 21.581 1.00 0.00 H new ATOM 0 HA ASP A 2 35.589 24.817 21.691 1.00 0.00 H new ATOM 0 HB2 ASP A 2 38.097 23.789 20.609 1.00 0.00 H new ATOM 0 HB3 ASP A 2 37.181 24.546 19.321 1.00 0.00 H new ATOM 25 N PRO A 3 34.170 24.622 19.429 1.00 0.00 N ATOM 26 CA PRO A 3 33.210 24.286 18.331 1.00 0.00 C ATOM 27 C PRO A 3 33.953 23.973 17.050 1.00 0.00 C ATOM 28 O PRO A 3 33.585 23.026 16.341 1.00 0.00 O ATOM 29 CB PRO A 3 32.349 25.546 18.171 1.00 0.00 C ATOM 30 CG PRO A 3 33.167 26.666 18.720 1.00 0.00 C ATOM 31 CD PRO A 3 34.076 26.057 19.795 1.00 0.00 C ATOM 0 HA PRO A 3 32.610 23.405 18.559 1.00 0.00 H new ATOM 0 HB2 PRO A 3 32.100 25.720 17.124 1.00 0.00 H new ATOM 0 HB3 PRO A 3 31.407 25.448 18.711 1.00 0.00 H new ATOM 0 HG2 PRO A 3 33.758 27.136 17.934 1.00 0.00 H new ATOM 0 HG3 PRO A 3 32.528 27.440 19.145 1.00 0.00 H new ATOM 0 HD2 PRO A 3 35.058 26.531 19.800 1.00 0.00 H new ATOM 0 HD3 PRO A 3 33.654 26.186 20.792 1.00 0.00 H new ATOM 39 N THR A 4 34.998 24.790 16.804 1.00 0.00 N ATOM 40 CA THR A 4 35.877 24.695 15.633 1.00 0.00 C ATOM 41 C THR A 4 35.972 23.229 15.085 1.00 0.00 C ATOM 42 O THR A 4 36.735 22.415 15.646 1.00 0.00 O ATOM 43 CB THR A 4 37.274 25.248 16.029 1.00 0.00 C ATOM 44 OG1 THR A 4 37.090 26.350 16.905 1.00 0.00 O ATOM 45 CG2 THR A 4 38.055 25.732 14.788 1.00 0.00 C ATOM 0 H THR A 4 35.255 25.551 17.433 1.00 0.00 H new ATOM 0 HA THR A 4 35.460 25.289 14.820 1.00 0.00 H new ATOM 0 HB THR A 4 37.842 24.451 16.509 1.00 0.00 H new ATOM 0 HG1 THR A 4 37.963 26.710 17.166 1.00 0.00 H new ATOM 0 HG21 THR A 4 39.028 26.113 15.097 1.00 0.00 H new ATOM 0 HG22 THR A 4 38.194 24.900 14.098 1.00 0.00 H new ATOM 0 HG23 THR A 4 37.495 26.525 14.292 1.00 0.00 H new HETATM 53 N DPR A 5 35.199 22.835 14.035 1.00 0.00 N HETATM 54 CA DPR A 5 35.290 21.446 13.469 1.00 0.00 C HETATM 55 CB DPR A 5 34.154 21.353 12.436 1.00 0.00 C HETATM 56 CG DPR A 5 33.267 22.518 12.695 1.00 0.00 C HETATM 57 CD DPR A 5 34.148 23.603 13.302 1.00 0.00 C HETATM 58 C DPR A 5 35.133 20.375 14.525 1.00 0.00 C HETATM 59 O DPR A 5 35.718 19.296 14.413 1.00 0.00 O HETATM 0 HG3 DPR A 5 32.803 22.866 11.772 1.00 0.00 H new HETATM 0 HG2 DPR A 5 32.459 22.248 13.375 1.00 0.00 H new HETATM 0 HD3 DPR A 5 33.583 24.249 13.973 1.00 0.00 H new HETATM 0 HD2 DPR A 5 34.582 24.243 12.534 1.00 0.00 H new HETATM 0 HB3 DPR A 5 34.548 21.381 11.420 1.00 0.00 H new HETATM 0 HB2 DPR A 5 33.607 20.416 12.541 1.00 0.00 H new HETATM 0 HA DPR A 5 36.273 21.276 13.030 1.00 0.00 H new HETATM 67 N DAR A 6 34.351 20.682 15.550 1.00 0.00 N HETATM 68 CA DAR A 6 34.142 19.724 16.614 1.00 0.00 C HETATM 69 CB DAR A 6 33.002 20.195 17.536 1.00 0.00 C HETATM 70 CG DAR A 6 32.308 18.989 18.248 1.00 0.00 C HETATM 71 CD DAR A 6 31.468 19.436 19.479 1.00 0.00 C HETATM 72 NE DAR A 6 32.338 19.849 20.588 1.00 0.00 N HETATM 73 CZ DAR A 6 31.845 20.436 21.682 1.00 0.00 C HETATM 74 NH1 DAR A 6 32.653 20.804 22.636 1.00 0.00 N1+ HETATM 75 NH2 DAR A 6 30.559 20.628 21.815 1.00 0.00 N HETATM 76 C DAR A 6 35.434 19.517 17.391 1.00 0.00 C HETATM 77 O DAR A 6 35.613 18.460 17.997 1.00 0.00 O HETATM 0 HH22 DAR A 6 30.195 21.077 22.655 1.00 0.00 H new HETATM 0 HH21 DAR A 6 29.920 20.328 21.079 1.00 0.00 H new HETATM 0 HH12 DAR A 6 32.282 21.253 23.474 1.00 0.00 H new HETATM 0 HH11 DAR A 6 33.656 20.643 22.545 1.00 0.00 H new HETATM 0 HG3 DAR A 6 31.662 18.473 17.538 1.00 0.00 H new HETATM 0 HG2 DAR A 6 33.066 18.274 18.568 1.00 0.00 H new HETATM 0 HE DAR A 6 33.342 19.684 20.521 1.00 0.00 H new HETATM 0 HD3 DAR A 6 30.815 20.262 19.197 1.00 0.00 H new HETATM 0 HD2 DAR A 6 30.825 18.617 19.802 1.00 0.00 H new HETATM 0 HB3 DAR A 6 33.398 20.882 18.284 1.00 0.00 H new HETATM 0 HB2 DAR A 6 32.266 20.748 16.953 1.00 0.00 H new HETATM 0 HA DAR A 6 33.850 18.766 16.183 1.00 0.00 H new HETATM 0 H DAR A 6 33.775 21.522 15.500 1.00 0.00 H new ATOM 91 N GLN A 7 36.354 20.501 17.361 1.00 0.00 N ATOM 92 CA GLN A 7 37.630 20.293 18.095 1.00 0.00 C ATOM 93 C GLN A 7 37.418 20.191 19.598 1.00 0.00 C ATOM 94 O GLN A 7 37.427 21.207 20.314 1.00 0.00 O ATOM 95 CB GLN A 7 38.684 21.393 17.836 1.00 0.00 C ATOM 96 CG GLN A 7 39.396 21.154 16.500 1.00 0.00 C ATOM 97 CD GLN A 7 40.030 22.451 16.009 1.00 0.00 C ATOM 98 OE1 GLN A 7 39.536 23.066 15.065 1.00 0.00 O ATOM 99 NE2 GLN A 7 41.103 22.904 16.597 1.00 0.00 N ATOM 0 H GLN A 7 36.258 21.392 16.874 1.00 0.00 H new ATOM 0 HA GLN A 7 38.009 19.350 17.702 1.00 0.00 H new ATOM 0 HB2 GLN A 7 38.203 22.371 17.828 1.00 0.00 H new ATOM 0 HB3 GLN A 7 39.413 21.404 18.646 1.00 0.00 H new ATOM 0 HG2 GLN A 7 40.162 20.387 16.618 1.00 0.00 H new ATOM 0 HG3 GLN A 7 38.686 20.784 15.761 1.00 0.00 H new ATOM 0 HE21 GLN A 7 41.510 22.392 17.379 1.00 0.00 H new ATOM 0 HE22 GLN A 7 41.534 23.770 16.274 1.00 0.00 H new HETATM 108 N DGN A 8 37.289 18.939 20.054 1.00 0.00 N HETATM 109 CA DGN A 8 37.142 18.621 21.469 1.00 0.00 C HETATM 110 C DGN A 8 36.125 19.516 22.163 1.00 0.00 C HETATM 111 O DGN A 8 34.919 19.404 21.937 1.00 0.00 O HETATM 112 CB DGN A 8 36.722 17.146 21.653 1.00 0.00 C HETATM 113 CG DGN A 8 37.940 16.224 21.871 1.00 0.00 C HETATM 114 CD DGN A 8 37.499 14.767 21.761 1.00 0.00 C HETATM 115 OE1 DGN A 8 37.218 14.125 22.772 1.00 0.00 O HETATM 116 NE2 DGN A 8 37.422 14.206 20.585 1.00 0.00 N HETATM 0 HE22 DGN A 8 37.128 13.233 20.502 1.00 0.00 H new HETATM 0 HE21 DGN A 8 37.656 14.741 19.749 1.00 0.00 H new HETATM 0 HG3 DGN A 8 38.710 16.439 21.130 1.00 0.00 H new HETATM 0 HG2 DGN A 8 38.380 16.409 22.851 1.00 0.00 H new HETATM 0 HB3 DGN A 8 36.048 17.064 22.505 1.00 0.00 H new HETATM 0 HB2 DGN A 8 36.168 16.814 20.775 1.00 0.00 H new HETATM 0 HA DGN A 8 38.115 18.794 21.928 1.00 0.00 H new HETATM 0 H2 DGN A 8 37.942 18.409 19.477 1.00 0.00 H new TER 125 DGN A 8