USER MOD reduce.3.24.130724 H: found=0, std=0, add=70, 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 H : A 6 DGL N : A 5 ARG C :(H bumps) USER MOD Single : A 2 GLN : amide:sc= -0.856 X(o=-0.86,f=-0.55) USER MOD Single : A 6 DGL OE2 : rot -131:sc= 1.13 USER MOD Single : A 8 GLN : amide:sc= 0.303 X(o=0.3,f=0) USER MOD ----------------------------------------------------------------- HETATM 1 N DAR A 1 23.912 38.117 24.620 1.00 0.00 N HETATM 2 CA DAR A 1 23.058 39.058 23.932 1.00 0.00 C HETATM 3 CB DAR A 1 22.739 38.501 22.556 1.00 0.00 C HETATM 4 CG DAR A 1 21.402 38.881 21.916 1.00 0.00 C HETATM 5 CD DAR A 1 21.250 38.269 20.533 1.00 0.00 C HETATM 6 NE DAR A 1 22.128 38.857 19.531 1.00 0.00 N HETATM 7 CZ DAR A 1 21.960 40.018 18.889 1.00 0.00 C HETATM 8 NH1 DAR A 1 22.998 40.551 18.232 1.00 0.00 N HETATM 9 NH2 DAR A 1 20.738 40.584 18.838 1.00 0.00 N HETATM 10 C DAR A 1 23.588 40.493 23.969 1.00 0.00 C HETATM 11 O DAR A 1 22.828 41.347 23.510 1.00 0.00 O HETATM 0 HH22 DAR A 1 20.606 41.470 18.349 1.00 0.00 H new HETATM 0 HH21 DAR A 1 19.945 40.127 19.288 1.00 0.00 H new HETATM 0 HH12 DAR A 1 22.888 41.436 17.737 1.00 0.00 H new HETATM 0 HH11 DAR A 1 23.899 40.072 18.227 1.00 0.00 H new HETATM 0 HG3 DAR A 1 20.584 38.547 22.554 1.00 0.00 H new HETATM 0 HG2 DAR A 1 21.327 39.966 21.845 1.00 0.00 H new HETATM 0 HE DAR A 1 22.964 38.324 19.292 1.00 0.00 H new HETATM 0 HD3 DAR A 1 21.450 37.199 20.595 1.00 0.00 H new HETATM 0 HD2 DAR A 1 20.216 38.382 20.208 1.00 0.00 H new HETATM 0 HB3 DAR A 1 23.534 38.813 21.878 1.00 0.00 H new HETATM 0 HB2 DAR A 1 22.781 37.414 22.619 1.00 0.00 H new HETATM 0 HA DAR A 1 22.111 39.163 24.461 1.00 0.00 H new HETATM 0 H DAR A 1 24.192 37.251 24.159 1.00 0.00 H new ATOM 25 N GLN A 2 24.807 40.729 24.449 1.00 0.00 N ATOM 26 CA GLN A 2 25.311 42.041 24.799 1.00 0.00 C ATOM 27 C GLN A 2 26.815 42.040 24.562 1.00 0.00 C ATOM 28 O GLN A 2 27.495 41.105 24.973 1.00 0.00 O ATOM 29 CB GLN A 2 25.171 42.456 26.264 1.00 0.00 C ATOM 30 CG GLN A 2 23.745 42.764 26.712 1.00 0.00 C ATOM 31 CD GLN A 2 23.066 43.723 25.752 1.00 0.00 C ATOM 32 OE1 GLN A 2 23.522 44.797 25.364 1.00 0.00 O ATOM 33 NE2 GLN A 2 21.905 43.253 25.291 1.00 0.00 N ATOM 0 H GLN A 2 25.487 39.985 24.607 1.00 0.00 H new ATOM 0 HA GLN A 2 24.719 42.727 24.193 1.00 0.00 H new ATOM 0 HB2 GLN A 2 25.569 41.659 26.892 1.00 0.00 H new ATOM 0 HB3 GLN A 2 25.789 43.337 26.437 1.00 0.00 H new ATOM 0 HG2 GLN A 2 23.172 41.839 26.773 1.00 0.00 H new ATOM 0 HG3 GLN A 2 23.760 43.196 27.713 1.00 0.00 H new ATOM 0 HE21 GLN A 2 21.547 42.359 25.628 1.00 0.00 H new ATOM 0 HE22 GLN A 2 21.376 43.787 24.602 1.00 0.00 H new HETATM 42 N DPR A 3 27.379 43.204 24.224 1.00 0.00 N HETATM 43 CA DPR A 3 28.800 43.460 24.335 1.00 0.00 C HETATM 44 CB DPR A 3 29.034 44.960 24.131 1.00 0.00 C HETATM 45 CG DPR A 3 27.773 45.531 23.502 1.00 0.00 C HETATM 46 CD DPR A 3 26.761 44.402 23.680 1.00 0.00 C HETATM 47 C DPR A 3 29.667 42.614 23.416 1.00 0.00 C HETATM 48 O DPR A 3 30.882 42.486 23.588 1.00 0.00 O HETATM 0 HG3 DPR A 3 27.451 46.445 24.001 1.00 0.00 H new HETATM 0 HG2 DPR A 3 27.922 45.778 22.451 1.00 0.00 H new HETATM 0 HD3 DPR A 3 26.302 44.170 22.719 1.00 0.00 H new HETATM 0 HD2 DPR A 3 25.961 44.732 24.343 1.00 0.00 H new HETATM 0 HB3 DPR A 3 29.245 45.449 25.082 1.00 0.00 H new HETATM 0 HB2 DPR A 3 29.896 45.131 23.487 1.00 0.00 H new HETATM 0 HA DPR A 3 29.117 43.158 25.333 1.00 0.00 H new HETATM 56 N DGN A 4 29.071 41.963 22.413 1.00 0.00 N HETATM 57 CA DGN A 4 29.825 41.293 21.378 1.00 0.00 C HETATM 58 C DGN A 4 30.004 39.802 21.633 1.00 0.00 C HETATM 59 O DGN A 4 30.159 38.999 20.712 1.00 0.00 O HETATM 60 CB DGN A 4 29.263 41.593 19.983 1.00 0.00 C HETATM 61 CG DGN A 4 29.823 42.863 19.341 1.00 0.00 C HETATM 62 CD DGN A 4 29.386 44.132 20.058 1.00 0.00 C HETATM 63 OE1 DGN A 4 30.166 44.894 20.638 1.00 0.00 O HETATM 64 NE2 DGN A 4 28.094 44.455 20.100 1.00 0.00 N HETATM 0 HE22 DGN A 4 27.796 45.305 20.579 1.00 0.00 H new HETATM 0 HE21 DGN A 4 27.403 43.853 19.653 1.00 0.00 H new HETATM 0 HG3 DGN A 4 30.912 42.811 19.336 1.00 0.00 H new HETATM 0 HG2 DGN A 4 29.501 42.910 18.301 1.00 0.00 H new HETATM 0 HB3 DGN A 4 29.473 40.746 19.329 1.00 0.00 H new HETATM 0 HB2 DGN A 4 28.179 41.682 20.052 1.00 0.00 H new HETATM 0 HA DGN A 4 30.831 41.710 21.412 1.00 0.00 H new ATOM 73 N ARG A 5 29.983 39.444 22.917 1.00 0.00 N ATOM 74 CA ARG A 5 30.042 38.105 23.462 1.00 0.00 C ATOM 75 C ARG A 5 28.669 37.481 23.237 1.00 0.00 C ATOM 76 O ARG A 5 27.791 37.566 24.098 1.00 0.00 O ATOM 77 CB ARG A 5 30.443 38.132 24.930 1.00 0.00 C ATOM 78 CG ARG A 5 31.931 38.460 25.060 1.00 0.00 C ATOM 79 CD ARG A 5 32.472 37.941 26.390 1.00 0.00 C ATOM 80 NE ARG A 5 31.621 38.258 27.531 1.00 0.00 N ATOM 81 CZ ARG A 5 31.932 39.210 28.422 1.00 0.00 C ATOM 82 NH1 ARG A 5 31.285 39.173 29.594 1.00 0.00 N ATOM 83 NH2 ARG A 5 32.797 40.216 28.214 1.00 0.00 N ATOM 0 H ARG A 5 29.919 40.146 23.654 1.00 0.00 H new ATOM 0 HA ARG A 5 30.805 37.504 22.967 1.00 0.00 H new ATOM 0 HB2 ARG A 5 29.850 38.875 25.464 1.00 0.00 H new ATOM 0 HB3 ARG A 5 30.233 37.167 25.391 1.00 0.00 H new ATOM 0 HG2 ARG A 5 32.483 38.011 24.235 1.00 0.00 H new ATOM 0 HG3 ARG A 5 32.080 39.538 24.994 1.00 0.00 H new ATOM 0 HD2 ARG A 5 32.592 36.859 26.326 1.00 0.00 H new ATOM 0 HD3 ARG A 5 33.463 38.362 26.559 1.00 0.00 H new ATOM 0 HE ARG A 5 30.755 37.734 27.656 1.00 0.00 H new ATOM 0 HH11 ARG A 5 30.594 38.444 29.772 1.00 0.00 H new ATOM 0 HH12 ARG A 5 31.483 39.874 30.308 1.00 0.00 H new ATOM 0 HH21 ARG A 5 33.278 40.298 27.318 1.00 0.00 H new ATOM 0 HH22 ARG A 5 32.973 40.898 28.952 1.00 0.00 H new HETATM 97 N DGL A 6 28.534 36.782 22.113 1.00 0.00 N HETATM 98 CA DGL A 6 27.296 36.201 21.635 1.00 0.00 C HETATM 99 C DGL A 6 26.385 35.596 22.698 1.00 0.00 C HETATM 100 O DGL A 6 25.257 36.069 22.784 1.00 0.00 O HETATM 101 CB DGL A 6 26.577 37.011 20.560 1.00 0.00 C HETATM 102 CG DGL A 6 26.328 38.496 20.817 1.00 0.00 C HETATM 103 CD DGL A 6 25.672 39.105 19.583 1.00 0.00 C HETATM 104 OE1 DGL A 6 26.033 40.189 19.104 1.00 0.00 O HETATM 105 OE2 DGL A 6 24.717 38.482 19.069 1.00 0.00 O HETATM 0 HG3 DGL A 6 25.686 38.626 21.688 1.00 0.00 H new HETATM 0 HG2 DGL A 6 27.267 39.004 21.035 1.00 0.00 H new HETATM 0 HE2 DGL A 6 24.860 38.404 18.103 1.00 0.00 H new HETATM 0 HB3 DGL A 6 27.153 36.925 19.638 1.00 0.00 H new HETATM 0 HB2 DGL A 6 25.612 36.539 20.378 1.00 0.00 H new HETATM 0 HA DGL A 6 27.649 35.318 21.103 1.00 0.00 H new HETATM 0 H2 DGL A 6 29.188 37.203 21.453 1.00 0.00 H new ATOM 112 N PRO A 7 26.874 34.737 23.595 1.00 0.00 N ATOM 113 CA PRO A 7 26.111 34.123 24.663 1.00 0.00 C ATOM 114 C PRO A 7 25.357 35.098 25.547 1.00 0.00 C ATOM 115 O PRO A 7 24.323 34.766 26.130 1.00 0.00 O ATOM 116 CB PRO A 7 27.111 33.355 25.522 1.00 0.00 C ATOM 117 CG PRO A 7 28.137 32.940 24.478 1.00 0.00 C ATOM 118 CD PRO A 7 28.189 34.119 23.512 1.00 0.00 C ATOM 0 HA PRO A 7 25.346 33.494 24.207 1.00 0.00 H new ATOM 0 HB2 PRO A 7 27.547 33.978 26.303 1.00 0.00 H new ATOM 0 HB3 PRO A 7 26.656 32.497 26.016 1.00 0.00 H new ATOM 0 HG2 PRO A 7 29.111 32.753 24.930 1.00 0.00 H new ATOM 0 HG3 PRO A 7 27.839 32.023 23.970 1.00 0.00 H new ATOM 0 HD2 PRO A 7 28.973 34.823 23.791 1.00 0.00 H new ATOM 0 HD3 PRO A 7 28.405 33.787 22.496 1.00 0.00 H new ATOM 126 N GLN A 8 25.803 36.353 25.615 1.00 0.00 N ATOM 127 CA GLN A 8 25.228 37.328 26.517 1.00 0.00 C ATOM 128 C GLN A 8 24.143 38.215 25.930 1.00 0.00 C ATOM 129 O GLN A 8 23.447 38.922 26.649 1.00 0.00 O ATOM 130 CB GLN A 8 26.418 38.137 27.034 1.00 0.00 C ATOM 131 CG GLN A 8 26.174 38.938 28.308 1.00 0.00 C ATOM 132 CD GLN A 8 27.468 39.601 28.767 1.00 0.00 C ATOM 133 OE1 GLN A 8 27.986 39.381 29.858 1.00 0.00 O ATOM 134 NE2 GLN A 8 28.039 40.473 27.928 1.00 0.00 N ATOM 0 H GLN A 8 26.569 36.712 25.046 1.00 0.00 H new ATOM 0 HA GLN A 8 24.685 36.811 27.308 1.00 0.00 H new ATOM 0 HB2 GLN A 8 27.248 37.453 27.211 1.00 0.00 H new ATOM 0 HB3 GLN A 8 26.733 38.825 26.250 1.00 0.00 H new ATOM 0 HG2 GLN A 8 25.411 39.696 28.130 1.00 0.00 H new ATOM 0 HG3 GLN A 8 25.794 38.282 29.092 1.00 0.00 H new ATOM 0 HE21 GLN A 8 27.614 40.660 27.020 1.00 0.00 H new ATOM 0 HE22 GLN A 8 28.900 40.950 28.196 1.00 0.00 H new TER 143 GLN A 8