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= -0.181 K(o=-0.18,f=-3.5!) USER MOD Single : A 6 DGL OE2 : rot -146:sc= 0.445 USER MOD Single : A 8 GLN : amide:sc= -0.335 X(o=-0.33,f=-0.0057) USER MOD ----------------------------------------------------------------- HETATM 1 N DAR A 1 24.126 37.975 24.710 1.00 0.00 N HETATM 2 CA DAR A 1 23.314 38.900 23.959 1.00 0.00 C HETATM 3 CB DAR A 1 23.040 38.292 22.581 1.00 0.00 C HETATM 4 CG DAR A 1 21.918 39.015 21.841 1.00 0.00 C HETATM 5 CD DAR A 1 21.504 38.213 20.611 1.00 0.00 C HETATM 6 NE DAR A 1 22.590 38.111 19.646 1.00 0.00 N HETATM 7 CZ DAR A 1 22.653 37.308 18.573 1.00 0.00 C HETATM 8 NH1 DAR A 1 23.738 37.405 17.803 1.00 0.00 N HETATM 9 NH2 DAR A 1 21.703 36.376 18.389 1.00 0.00 N HETATM 10 C DAR A 1 23.774 40.357 23.990 1.00 0.00 C HETATM 11 O DAR A 1 23.004 41.221 23.583 1.00 0.00 O HETATM 0 HH22 DAR A 1 21.743 35.761 17.576 1.00 0.00 H new HETATM 0 HH21 DAR A 1 20.942 36.283 19.062 1.00 0.00 H new HETATM 0 HH12 DAR A 1 23.831 36.815 16.976 1.00 0.00 H new HETATM 0 HH11 DAR A 1 24.475 38.069 18.041 1.00 0.00 H new HETATM 0 HG3 DAR A 1 21.062 39.150 22.503 1.00 0.00 H new HETATM 0 HG2 DAR A 1 22.250 40.009 21.542 1.00 0.00 H new HETATM 0 HE DAR A 1 23.394 38.719 19.804 1.00 0.00 H new HETATM 0 HD3 DAR A 1 21.192 37.214 20.916 1.00 0.00 H new HETATM 0 HD2 DAR A 1 20.642 38.686 20.141 1.00 0.00 H new HETATM 0 HB3 DAR A 1 23.950 38.330 21.982 1.00 0.00 H new HETATM 0 HB2 DAR A 1 22.777 37.240 22.696 1.00 0.00 H new HETATM 0 HA DAR A 1 22.354 39.019 24.462 1.00 0.00 H new HETATM 0 H DAR A 1 24.412 37.090 24.291 1.00 0.00 H new ATOM 25 N GLN A 2 24.983 40.653 24.473 1.00 0.00 N ATOM 26 CA GLN A 2 25.532 41.980 24.691 1.00 0.00 C ATOM 27 C GLN A 2 27.024 42.156 24.453 1.00 0.00 C ATOM 28 O GLN A 2 27.725 41.181 24.721 1.00 0.00 O ATOM 29 CB GLN A 2 25.179 42.494 26.089 1.00 0.00 C ATOM 30 CG GLN A 2 23.725 42.729 26.485 1.00 0.00 C ATOM 31 CD GLN A 2 23.063 43.737 25.562 1.00 0.00 C ATOM 32 OE1 GLN A 2 23.678 44.640 24.993 1.00 0.00 O ATOM 33 NE2 GLN A 2 21.727 43.732 25.404 1.00 0.00 N ATOM 0 H GLN A 2 25.642 39.920 24.737 1.00 0.00 H new ATOM 0 HA GLN A 2 25.054 42.573 23.912 1.00 0.00 H new ATOM 0 HB2 GLN A 2 25.597 41.788 26.806 1.00 0.00 H new ATOM 0 HB3 GLN A 2 25.706 43.438 26.227 1.00 0.00 H new ATOM 0 HG2 GLN A 2 23.179 41.786 26.451 1.00 0.00 H new ATOM 0 HG3 GLN A 2 23.678 43.087 27.513 1.00 0.00 H new ATOM 0 HE21 GLN A 2 21.163 43.009 25.851 1.00 0.00 H new ATOM 0 HE22 GLN A 2 21.278 44.451 24.837 1.00 0.00 H new HETATM 42 N DPR A 3 27.538 43.319 24.054 1.00 0.00 N HETATM 43 CA DPR A 3 28.903 43.768 24.226 1.00 0.00 C HETATM 44 CB DPR A 3 28.867 45.295 24.186 1.00 0.00 C HETATM 45 CG DPR A 3 27.689 45.575 23.261 1.00 0.00 C HETATM 46 CD DPR A 3 26.730 44.437 23.609 1.00 0.00 C HETATM 47 C DPR A 3 29.844 43.028 23.280 1.00 0.00 C HETATM 48 O DPR A 3 31.055 43.031 23.496 1.00 0.00 O HETATM 0 HG3 DPR A 3 27.246 46.553 23.450 1.00 0.00 H new HETATM 0 HG2 DPR A 3 27.981 45.555 22.211 1.00 0.00 H new HETATM 0 HD3 DPR A 3 26.132 44.159 22.741 1.00 0.00 H new HETATM 0 HD2 DPR A 3 26.035 44.745 24.390 1.00 0.00 H new HETATM 0 HB3 DPR A 3 28.715 45.723 25.177 1.00 0.00 H new HETATM 0 HB2 DPR A 3 29.796 45.712 23.797 1.00 0.00 H new HETATM 0 HA DPR A 3 29.344 43.511 25.189 1.00 0.00 H new HETATM 56 N DGN A 4 29.389 42.406 22.184 1.00 0.00 N HETATM 57 CA DGN A 4 30.087 41.520 21.279 1.00 0.00 C HETATM 58 C DGN A 4 30.331 40.129 21.858 1.00 0.00 C HETATM 59 O DGN A 4 31.238 39.434 21.404 1.00 0.00 O HETATM 60 CB DGN A 4 29.358 41.398 19.942 1.00 0.00 C HETATM 61 CG DGN A 4 29.479 42.665 19.099 1.00 0.00 C HETATM 62 CD DGN A 4 28.870 43.866 19.828 1.00 0.00 C HETATM 63 OE1 DGN A 4 29.599 44.666 20.405 1.00 0.00 O HETATM 64 NE2 DGN A 4 27.567 44.150 19.867 1.00 0.00 N HETATM 0 HE22 DGN A 4 27.239 44.971 20.376 1.00 0.00 H new HETATM 0 HE21 DGN A 4 26.899 43.546 19.388 1.00 0.00 H new HETATM 0 HG3 DGN A 4 30.528 42.862 18.879 1.00 0.00 H new HETATM 0 HG2 DGN A 4 28.975 42.520 18.143 1.00 0.00 H new HETATM 0 HB3 DGN A 4 29.764 40.553 19.385 1.00 0.00 H new HETATM 0 HB2 DGN A 4 28.305 41.184 20.123 1.00 0.00 H new HETATM 0 HA DGN A 4 31.062 41.981 21.121 1.00 0.00 H new ATOM 73 N ARG A 5 29.520 39.671 22.815 1.00 0.00 N ATOM 74 CA ARG A 5 29.696 38.381 23.443 1.00 0.00 C ATOM 75 C ARG A 5 28.402 37.596 23.292 1.00 0.00 C ATOM 76 O ARG A 5 27.477 37.726 24.093 1.00 0.00 O ATOM 77 CB ARG A 5 30.054 38.567 24.917 1.00 0.00 C ATOM 78 CG ARG A 5 31.488 39.057 25.049 1.00 0.00 C ATOM 79 CD ARG A 5 31.878 39.467 26.460 1.00 0.00 C ATOM 80 NE ARG A 5 31.079 40.568 26.994 1.00 0.00 N ATOM 81 CZ ARG A 5 31.524 41.732 27.483 1.00 0.00 C ATOM 82 NH1 ARG A 5 30.675 42.698 27.883 1.00 0.00 N ATOM 83 NH2 ARG A 5 32.803 42.089 27.643 1.00 0.00 N ATOM 0 H ARG A 5 28.721 40.196 23.170 1.00 0.00 H new ATOM 0 HA ARG A 5 30.509 37.832 22.968 1.00 0.00 H new ATOM 0 HB2 ARG A 5 29.373 39.283 25.377 1.00 0.00 H new ATOM 0 HB3 ARG A 5 29.933 37.624 25.450 1.00 0.00 H new ATOM 0 HG2 ARG A 5 32.162 38.269 24.712 1.00 0.00 H new ATOM 0 HG3 ARG A 5 31.633 39.907 24.382 1.00 0.00 H new ATOM 0 HD2 ARG A 5 31.779 38.605 27.120 1.00 0.00 H new ATOM 0 HD3 ARG A 5 32.929 39.756 26.468 1.00 0.00 H new ATOM 0 HE ARG A 5 30.068 40.434 26.994 1.00 0.00 H new ATOM 0 HH11 ARG A 5 29.668 42.551 27.817 1.00 0.00 H new ATOM 0 HH12 ARG A 5 31.039 43.576 28.252 1.00 0.00 H new ATOM 0 HH21 ARG A 5 33.549 41.445 27.381 1.00 0.00 H new ATOM 0 HH22 ARG A 5 33.032 43.006 28.027 1.00 0.00 H new HETATM 97 N DGL A 6 28.357 36.800 22.215 1.00 0.00 N HETATM 98 CA DGL A 6 27.186 36.116 21.692 1.00 0.00 C HETATM 99 C DGL A 6 26.231 35.500 22.697 1.00 0.00 C HETATM 100 O DGL A 6 25.015 35.662 22.701 1.00 0.00 O HETATM 101 CB DGL A 6 26.498 36.999 20.649 1.00 0.00 C HETATM 102 CG DGL A 6 26.731 38.500 20.719 1.00 0.00 C HETATM 103 CD DGL A 6 25.868 39.203 19.684 1.00 0.00 C HETATM 104 OE1 DGL A 6 24.932 39.909 20.117 1.00 0.00 O HETATM 105 OE2 DGL A 6 26.091 39.155 18.454 1.00 0.00 O HETATM 0 HG3 DGL A 6 26.492 38.868 21.717 1.00 0.00 H new HETATM 0 HG2 DGL A 6 27.783 38.723 20.541 1.00 0.00 H new HETATM 0 HE2 DGL A 6 25.828 40.004 18.040 1.00 0.00 H new HETATM 0 HB3 DGL A 6 26.813 36.658 19.663 1.00 0.00 H new HETATM 0 HB2 DGL A 6 25.424 36.824 20.719 1.00 0.00 H new HETATM 0 HA DGL A 6 27.570 35.215 21.214 1.00 0.00 H new HETATM 0 H2 DGL A 6 29.026 37.229 21.575 1.00 0.00 H new ATOM 112 N PRO A 7 26.734 34.714 23.662 1.00 0.00 N ATOM 113 CA PRO A 7 25.950 33.972 24.617 1.00 0.00 C ATOM 114 C PRO A 7 25.145 34.767 25.634 1.00 0.00 C ATOM 115 O PRO A 7 24.107 34.300 26.103 1.00 0.00 O ATOM 116 CB PRO A 7 26.931 32.996 25.277 1.00 0.00 C ATOM 117 CG PRO A 7 27.995 32.655 24.236 1.00 0.00 C ATOM 118 CD PRO A 7 28.015 34.033 23.577 1.00 0.00 C ATOM 0 HA PRO A 7 25.142 33.477 24.078 1.00 0.00 H new ATOM 0 HB2 PRO A 7 27.386 33.445 26.160 1.00 0.00 H new ATOM 0 HB3 PRO A 7 26.414 32.095 25.608 1.00 0.00 H new ATOM 0 HG2 PRO A 7 28.952 32.368 24.671 1.00 0.00 H new ATOM 0 HG3 PRO A 7 27.699 31.854 23.559 1.00 0.00 H new ATOM 0 HD2 PRO A 7 28.780 34.647 24.052 1.00 0.00 H new ATOM 0 HD3 PRO A 7 28.296 33.926 22.529 1.00 0.00 H new ATOM 126 N GLN A 8 25.624 35.960 25.984 1.00 0.00 N ATOM 127 CA GLN A 8 25.002 36.972 26.813 1.00 0.00 C ATOM 128 C GLN A 8 24.125 37.947 26.045 1.00 0.00 C ATOM 129 O GLN A 8 23.388 38.688 26.687 1.00 0.00 O ATOM 130 CB GLN A 8 25.978 37.738 27.693 1.00 0.00 C ATOM 131 CG GLN A 8 26.731 36.872 28.706 1.00 0.00 C ATOM 132 CD GLN A 8 27.977 36.127 28.259 1.00 0.00 C ATOM 133 OE1 GLN A 8 28.125 34.910 28.394 1.00 0.00 O ATOM 134 NE2 GLN A 8 28.893 36.889 27.653 1.00 0.00 N ATOM 0 H GLN A 8 26.543 36.263 25.660 1.00 0.00 H new ATOM 0 HA GLN A 8 24.355 36.387 27.467 1.00 0.00 H new ATOM 0 HB2 GLN A 8 26.703 38.243 27.055 1.00 0.00 H new ATOM 0 HB3 GLN A 8 25.432 38.513 28.231 1.00 0.00 H new ATOM 0 HG2 GLN A 8 27.013 37.513 29.541 1.00 0.00 H new ATOM 0 HG3 GLN A 8 26.029 36.134 29.094 1.00 0.00 H new ATOM 0 HE21 GLN A 8 28.739 37.893 27.558 1.00 0.00 H new ATOM 0 HE22 GLN A 8 29.746 36.467 27.286 1.00 0.00 H new TER 143 GLN A 8