USER MOD reduce.3.24.130724 H: found=0, std=0, add=69, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 70 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 DAR H2 : A 1 DAR N : A 8 GLN C :(H bumps) USER MOD NoAdj-H: A 3 DPR H : A 3 DPR N : A 2 GLN C :(H bumps) USER MOD NoAdj-H: A 4 DGN H2 : A 4 DGN N : A 3 DPR C :(H bumps) USER MOD NoAdj-H: A 4 DGN H : A 4 DGN N : A 3 DPR C :(H bumps) USER MOD NoAdj-H: A 6 DGL H2 : A 6 DGL N : A 5 ARG C :(H bumps) USER MOD NoAdj-H: A 6 DGL H : A 6 DGL N : A 5 ARG C :(H bumps) USER MOD Single : A 2 GLN : amide:sc= -0.186 K(o=-0.19,f=-3.9!) USER MOD Single : A 6 DGL OE2 : rot -120:sc= 0.679 USER MOD Single : A 8 GLN : amide:sc= 0.0553 X(o=0.055,f=0) USER MOD ----------------------------------------------------------------- HETATM 1 N DAR A 1 24.034 38.208 24.537 1.00 0.00 N HETATM 2 CA DAR A 1 23.096 39.150 23.958 1.00 0.00 C HETATM 3 CB DAR A 1 22.940 38.737 22.498 1.00 0.00 C HETATM 4 CG DAR A 1 21.720 39.407 21.859 1.00 0.00 C HETATM 5 CD DAR A 1 21.490 38.732 20.512 1.00 0.00 C HETATM 6 NE DAR A 1 22.430 39.052 19.447 1.00 0.00 N HETATM 7 CZ DAR A 1 22.179 39.066 18.138 1.00 0.00 C HETATM 8 NH1 DAR A 1 23.212 38.812 17.318 1.00 0.00 N HETATM 9 NH2 DAR A 1 20.999 39.358 17.578 1.00 0.00 N HETATM 10 C DAR A 1 23.493 40.610 24.117 1.00 0.00 C HETATM 11 O DAR A 1 22.760 41.543 23.807 1.00 0.00 O HETATM 0 HH22 DAR A 1 20.899 39.344 16.563 1.00 0.00 H new HETATM 0 HH21 DAR A 1 20.200 39.595 18.166 1.00 0.00 H new HETATM 0 HH12 DAR A 1 23.073 38.811 16.308 1.00 0.00 H new HETATM 0 HH11 DAR A 1 24.136 38.620 17.706 1.00 0.00 H new HETATM 0 HG3 DAR A 1 20.843 39.300 22.498 1.00 0.00 H new HETATM 0 HG2 DAR A 1 21.891 40.476 21.730 1.00 0.00 H new HETATM 0 HE DAR A 1 23.380 39.290 19.732 1.00 0.00 H new HETATM 0 HD3 DAR A 1 21.506 37.653 20.666 1.00 0.00 H new HETATM 0 HD2 DAR A 1 20.488 38.990 20.169 1.00 0.00 H new HETATM 0 HB3 DAR A 1 23.838 39.007 21.943 1.00 0.00 H new HETATM 0 HB2 DAR A 1 22.839 37.654 22.433 1.00 0.00 H new HETATM 0 HA DAR A 1 22.147 39.104 24.492 1.00 0.00 H new HETATM 0 H DAR A 1 24.432 37.466 23.962 1.00 0.00 H new ATOM 25 N GLN A 2 24.744 40.833 24.521 1.00 0.00 N ATOM 26 CA GLN A 2 25.272 42.144 24.817 1.00 0.00 C ATOM 27 C GLN A 2 26.766 42.135 24.520 1.00 0.00 C ATOM 28 O GLN A 2 27.398 41.071 24.511 1.00 0.00 O ATOM 29 CB GLN A 2 25.043 42.588 26.259 1.00 0.00 C ATOM 30 CG GLN A 2 23.614 42.928 26.674 1.00 0.00 C ATOM 31 CD GLN A 2 22.927 44.092 25.975 1.00 0.00 C ATOM 32 OE1 GLN A 2 23.391 44.716 25.021 1.00 0.00 O ATOM 33 NE2 GLN A 2 21.787 44.580 26.460 1.00 0.00 N ATOM 0 H GLN A 2 25.424 40.084 24.651 1.00 0.00 H new ATOM 0 HA GLN A 2 24.738 42.859 24.191 1.00 0.00 H new ATOM 0 HB2 GLN A 2 25.405 41.797 26.916 1.00 0.00 H new ATOM 0 HB3 GLN A 2 25.664 43.464 26.444 1.00 0.00 H new ATOM 0 HG2 GLN A 2 23.002 42.039 26.523 1.00 0.00 H new ATOM 0 HG3 GLN A 2 23.617 43.135 27.744 1.00 0.00 H new ATOM 0 HE21 GLN A 2 21.333 44.124 27.251 1.00 0.00 H new ATOM 0 HE22 GLN A 2 21.368 45.410 26.040 1.00 0.00 H new HETATM 42 N DPR A 3 27.440 43.269 24.325 1.00 0.00 N HETATM 43 CA DPR A 3 28.869 43.485 24.416 1.00 0.00 C HETATM 44 CB DPR A 3 29.147 44.978 24.273 1.00 0.00 C HETATM 45 CG DPR A 3 27.794 45.648 24.500 1.00 0.00 C HETATM 46 CD DPR A 3 26.801 44.542 24.126 1.00 0.00 C HETATM 47 C DPR A 3 29.736 42.792 23.370 1.00 0.00 C HETATM 48 O DPR A 3 30.954 42.888 23.479 1.00 0.00 O HETATM 0 HG3 DPR A 3 27.670 45.970 25.534 1.00 0.00 H new HETATM 0 HG2 DPR A 3 27.670 46.532 23.874 1.00 0.00 H new HETATM 0 HD3 DPR A 3 26.487 44.650 23.088 1.00 0.00 H new HETATM 0 HD2 DPR A 3 25.903 44.615 24.740 1.00 0.00 H new HETATM 0 HB3 DPR A 3 29.883 45.315 25.003 1.00 0.00 H new HETATM 0 HB2 DPR A 3 29.545 45.214 23.286 1.00 0.00 H new HETATM 0 HA DPR A 3 29.139 43.055 25.381 1.00 0.00 H new HETATM 56 N DGN A 4 29.105 42.238 22.335 1.00 0.00 N HETATM 57 CA DGN A 4 29.753 41.458 21.294 1.00 0.00 C HETATM 58 C DGN A 4 30.091 40.043 21.708 1.00 0.00 C HETATM 59 O DGN A 4 30.676 39.263 20.960 1.00 0.00 O HETATM 60 CB DGN A 4 28.822 41.409 20.080 1.00 0.00 C HETATM 61 CG DGN A 4 28.871 42.702 19.270 1.00 0.00 C HETATM 62 CD DGN A 4 28.553 44.008 19.985 1.00 0.00 C HETATM 63 OE1 DGN A 4 29.465 44.746 20.374 1.00 0.00 O HETATM 64 NE2 DGN A 4 27.300 44.283 20.338 1.00 0.00 N HETATM 0 HE22 DGN A 4 27.085 45.158 20.817 1.00 0.00 H new HETATM 0 HE21 DGN A 4 26.554 43.619 20.130 1.00 0.00 H new HETATM 0 HG3 DGN A 4 29.870 42.790 18.843 1.00 0.00 H new HETATM 0 HG2 DGN A 4 28.176 42.600 18.437 1.00 0.00 H new HETATM 0 HB3 DGN A 4 29.102 40.571 19.442 1.00 0.00 H new HETATM 0 HB2 DGN A 4 27.800 41.229 20.414 1.00 0.00 H new HETATM 0 HA DGN A 4 30.700 41.949 21.070 1.00 0.00 H new ATOM 73 N ARG A 5 29.737 39.592 22.924 1.00 0.00 N ATOM 74 CA ARG A 5 29.947 38.261 23.447 1.00 0.00 C ATOM 75 C ARG A 5 28.660 37.488 23.199 1.00 0.00 C ATOM 76 O ARG A 5 27.632 37.712 23.840 1.00 0.00 O ATOM 77 CB ARG A 5 30.250 38.265 24.937 1.00 0.00 C ATOM 78 CG ARG A 5 31.530 39.054 25.195 1.00 0.00 C ATOM 79 CD ARG A 5 31.885 39.005 26.683 1.00 0.00 C ATOM 80 NE ARG A 5 32.855 40.037 27.032 1.00 0.00 N ATOM 81 CZ ARG A 5 33.484 40.107 28.208 1.00 0.00 C ATOM 82 NH1 ARG A 5 34.588 40.841 28.420 1.00 0.00 N ATOM 83 NH2 ARG A 5 33.104 39.409 29.290 1.00 0.00 N ATOM 0 H ARG A 5 29.268 40.197 23.598 1.00 0.00 H new ATOM 0 HA ARG A 5 30.807 37.810 22.953 1.00 0.00 H new ATOM 0 HB2 ARG A 5 29.420 38.709 25.486 1.00 0.00 H new ATOM 0 HB3 ARG A 5 30.361 37.243 25.299 1.00 0.00 H new ATOM 0 HG2 ARG A 5 32.347 38.640 24.604 1.00 0.00 H new ATOM 0 HG3 ARG A 5 31.399 40.089 24.878 1.00 0.00 H new ATOM 0 HD2 ARG A 5 30.982 39.136 27.279 1.00 0.00 H new ATOM 0 HD3 ARG A 5 32.290 38.024 26.930 1.00 0.00 H new ATOM 0 HE ARG A 5 33.066 40.750 26.334 1.00 0.00 H new ATOM 0 HH11 ARG A 5 34.992 41.386 27.659 1.00 0.00 H new ATOM 0 HH12 ARG A 5 35.023 40.853 29.343 1.00 0.00 H new ATOM 0 HH21 ARG A 5 32.298 38.787 29.238 1.00 0.00 H new ATOM 0 HH22 ARG A 5 33.622 39.501 30.164 1.00 0.00 H new HETATM 97 N DGL A 6 28.659 36.508 22.280 1.00 0.00 N HETATM 98 CA DGL A 6 27.515 35.835 21.710 1.00 0.00 C HETATM 99 C DGL A 6 26.436 35.303 22.657 1.00 0.00 C HETATM 100 O DGL A 6 25.351 35.875 22.555 1.00 0.00 O HETATM 101 CB DGL A 6 26.963 36.651 20.549 1.00 0.00 C HETATM 102 CG DGL A 6 26.509 38.092 20.825 1.00 0.00 C HETATM 103 CD DGL A 6 25.748 38.633 19.625 1.00 0.00 C HETATM 104 OE1 DGL A 6 25.297 39.791 19.742 1.00 0.00 O HETATM 105 OE2 DGL A 6 25.769 38.049 18.516 1.00 0.00 O HETATM 0 HG3 DGL A 6 25.875 38.119 21.711 1.00 0.00 H new HETATM 0 HG2 DGL A 6 27.374 38.722 21.032 1.00 0.00 H new HETATM 0 HE2 DGL A 6 26.138 38.651 17.836 1.00 0.00 H new HETATM 0 HB3 DGL A 6 27.728 36.686 19.773 1.00 0.00 H new HETATM 0 HB2 DGL A 6 26.114 36.108 20.135 1.00 0.00 H new HETATM 0 HA DGL A 6 27.914 34.888 21.347 1.00 0.00 H new ATOM 112 N PRO A 7 26.781 34.394 23.577 1.00 0.00 N ATOM 113 CA PRO A 7 25.874 33.959 24.623 1.00 0.00 C ATOM 114 C PRO A 7 25.272 35.050 25.500 1.00 0.00 C ATOM 115 O PRO A 7 24.167 34.866 26.007 1.00 0.00 O ATOM 116 CB PRO A 7 26.764 33.067 25.493 1.00 0.00 C ATOM 117 CG PRO A 7 27.750 32.431 24.508 1.00 0.00 C ATOM 118 CD PRO A 7 27.998 33.624 23.587 1.00 0.00 C ATOM 0 HA PRO A 7 25.000 33.492 24.168 1.00 0.00 H new ATOM 0 HB2 PRO A 7 27.283 33.648 26.255 1.00 0.00 H new ATOM 0 HB3 PRO A 7 26.178 32.309 26.013 1.00 0.00 H new ATOM 0 HG2 PRO A 7 28.661 32.082 24.995 1.00 0.00 H new ATOM 0 HG3 PRO A 7 27.323 31.578 23.981 1.00 0.00 H new ATOM 0 HD2 PRO A 7 28.834 34.224 23.947 1.00 0.00 H new ATOM 0 HD3 PRO A 7 28.254 33.291 22.581 1.00 0.00 H new ATOM 126 N GLN A 8 25.865 36.239 25.638 1.00 0.00 N ATOM 127 CA GLN A 8 25.345 37.319 26.456 1.00 0.00 C ATOM 128 C GLN A 8 24.287 38.218 25.850 1.00 0.00 C ATOM 129 O GLN A 8 23.566 38.827 26.652 1.00 0.00 O ATOM 130 CB GLN A 8 26.558 38.197 26.728 1.00 0.00 C ATOM 131 CG GLN A 8 26.400 38.945 28.051 1.00 0.00 C ATOM 132 CD GLN A 8 27.634 39.798 28.318 1.00 0.00 C ATOM 133 OE1 GLN A 8 28.066 39.990 29.461 1.00 0.00 O ATOM 134 NE2 GLN A 8 28.178 40.517 27.342 1.00 0.00 N ATOM 0 H GLN A 8 26.740 36.475 25.170 1.00 0.00 H new ATOM 0 HA GLN A 8 24.849 36.856 27.309 1.00 0.00 H new ATOM 0 HB2 GLN A 8 27.458 37.583 26.757 1.00 0.00 H new ATOM 0 HB3 GLN A 8 26.686 38.911 25.914 1.00 0.00 H new ATOM 0 HG2 GLN A 8 25.512 39.576 28.018 1.00 0.00 H new ATOM 0 HG3 GLN A 8 26.256 38.235 28.865 1.00 0.00 H new ATOM 0 HE21 GLN A 8 27.858 40.397 26.381 1.00 0.00 H new ATOM 0 HE22 GLN A 8 28.916 41.189 27.554 1.00 0.00 H new TER 143 GLN A 8