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 X(o=0,f=0) USER MOD Single : A 6 DGL OE2 : rot 179:sc= 0 USER MOD Single : A 8 GLN : amide:sc= -3.52! C(o=-3.5!,f=-1.8!) USER MOD ----------------------------------------------------------------- HETATM 1 N DAR A 1 24.369 38.002 24.508 1.00 0.00 N HETATM 2 CA DAR A 1 23.787 38.977 23.600 1.00 0.00 C HETATM 3 CB DAR A 1 23.867 38.485 22.159 1.00 0.00 C HETATM 4 CG DAR A 1 23.101 39.307 21.127 1.00 0.00 C HETATM 5 CD DAR A 1 22.752 38.521 19.861 1.00 0.00 C HETATM 6 NE DAR A 1 23.980 38.082 19.180 1.00 0.00 N HETATM 7 CZ DAR A 1 24.563 38.783 18.203 1.00 0.00 C HETATM 8 NH1 DAR A 1 25.703 38.326 17.675 1.00 0.00 N HETATM 9 NH2 DAR A 1 24.175 39.982 17.748 1.00 0.00 N HETATM 10 C DAR A 1 24.278 40.406 23.776 1.00 0.00 C HETATM 11 O DAR A 1 23.621 41.300 23.238 1.00 0.00 O HETATM 0 HH22 DAR A 1 24.693 40.433 16.994 1.00 0.00 H new HETATM 0 HH21 DAR A 1 23.362 40.443 18.156 1.00 0.00 H new HETATM 0 HH12 DAR A 1 26.164 38.846 16.928 1.00 0.00 H new HETATM 0 HH11 DAR A 1 26.112 37.457 18.019 1.00 0.00 H new HETATM 0 HG3 DAR A 1 22.182 39.679 21.580 1.00 0.00 H new HETATM 0 HG2 DAR A 1 23.696 40.178 20.852 1.00 0.00 H new HETATM 0 HE DAR A 1 24.406 37.201 19.467 1.00 0.00 H new HETATM 0 HD3 DAR A 1 22.141 37.656 20.118 1.00 0.00 H new HETATM 0 HD2 DAR A 1 22.158 39.142 19.191 1.00 0.00 H new HETATM 0 HB3 DAR A 1 24.916 38.455 21.864 1.00 0.00 H new HETATM 0 HB2 DAR A 1 23.497 37.460 22.125 1.00 0.00 H new HETATM 0 HA DAR A 1 22.736 39.050 23.878 1.00 0.00 H new HETATM 0 H DAR A 1 24.756 37.132 24.142 1.00 0.00 H new ATOM 25 N GLN A 2 25.336 40.695 24.528 1.00 0.00 N ATOM 26 CA GLN A 2 25.726 41.988 25.049 1.00 0.00 C ATOM 27 C GLN A 2 27.208 42.341 24.922 1.00 0.00 C ATOM 28 O GLN A 2 28.051 41.486 25.171 1.00 0.00 O ATOM 29 CB GLN A 2 25.247 42.149 26.492 1.00 0.00 C ATOM 30 CG GLN A 2 23.727 42.169 26.697 1.00 0.00 C ATOM 31 CD GLN A 2 22.810 43.143 25.985 1.00 0.00 C ATOM 32 OE1 GLN A 2 21.826 42.804 25.342 1.00 0.00 O ATOM 33 NE2 GLN A 2 23.184 44.422 25.895 1.00 0.00 N ATOM 0 H GLN A 2 25.992 39.966 24.808 1.00 0.00 H new ATOM 0 HA GLN A 2 25.226 42.708 24.401 1.00 0.00 H new ATOM 0 HB2 GLN A 2 25.663 41.335 27.085 1.00 0.00 H new ATOM 0 HB3 GLN A 2 25.660 43.076 26.890 1.00 0.00 H new ATOM 0 HG2 GLN A 2 23.369 41.170 26.450 1.00 0.00 H new ATOM 0 HG3 GLN A 2 23.561 42.312 27.765 1.00 0.00 H new ATOM 0 HE21 GLN A 2 23.998 44.753 26.413 1.00 0.00 H new ATOM 0 HE22 GLN A 2 22.655 45.068 25.309 1.00 0.00 H new HETATM 42 N DPR A 3 27.523 43.549 24.460 1.00 0.00 N HETATM 43 CA DPR A 3 28.922 43.851 24.190 1.00 0.00 C HETATM 44 CB DPR A 3 28.977 45.322 23.780 1.00 0.00 C HETATM 45 CG DPR A 3 27.638 45.854 24.285 1.00 0.00 C HETATM 46 CD DPR A 3 26.668 44.675 24.150 1.00 0.00 C HETATM 47 C DPR A 3 29.624 43.108 23.064 1.00 0.00 C HETATM 48 O DPR A 3 30.846 42.987 23.021 1.00 0.00 O HETATM 0 HG3 DPR A 3 27.711 46.189 25.320 1.00 0.00 H new HETATM 0 HG2 DPR A 3 27.305 46.709 23.696 1.00 0.00 H new HETATM 0 HD3 DPR A 3 26.248 44.605 23.147 1.00 0.00 H new HETATM 0 HD2 DPR A 3 25.830 44.754 24.842 1.00 0.00 H new HETATM 0 HB3 DPR A 3 29.819 45.840 24.239 1.00 0.00 H new HETATM 0 HB2 DPR A 3 29.080 45.439 22.701 1.00 0.00 H new HETATM 0 HA DPR A 3 29.436 43.555 25.104 1.00 0.00 H new HETATM 56 N DGN A 4 28.826 42.435 22.237 1.00 0.00 N HETATM 57 CA DGN A 4 29.375 41.568 21.211 1.00 0.00 C HETATM 58 C DGN A 4 29.957 40.301 21.833 1.00 0.00 C HETATM 59 O DGN A 4 30.987 39.815 21.360 1.00 0.00 O HETATM 60 CB DGN A 4 28.221 41.377 20.232 1.00 0.00 C HETATM 61 CG DGN A 4 28.633 40.755 18.906 1.00 0.00 C HETATM 62 CD DGN A 4 29.532 41.704 18.112 1.00 0.00 C HETATM 63 OE1 DGN A 4 30.725 41.419 18.065 1.00 0.00 O HETATM 64 NE2 DGN A 4 29.009 42.759 17.487 1.00 0.00 N HETATM 0 HE22 DGN A 4 29.612 43.389 16.959 1.00 0.00 H new HETATM 0 HE21 DGN A 4 28.006 42.936 17.537 1.00 0.00 H new HETATM 0 HG3 DGN A 4 29.158 39.817 19.088 1.00 0.00 H new HETATM 0 HG2 DGN A 4 27.745 40.515 18.321 1.00 0.00 H new HETATM 0 HB3 DGN A 4 27.463 40.747 20.698 1.00 0.00 H new HETATM 0 HB2 DGN A 4 27.757 42.344 20.040 1.00 0.00 H new HETATM 0 HA DGN A 4 30.232 41.975 20.674 1.00 0.00 H new ATOM 73 N ARG A 5 29.361 39.819 22.924 1.00 0.00 N ATOM 74 CA ARG A 5 29.707 38.528 23.479 1.00 0.00 C ATOM 75 C ARG A 5 28.467 37.650 23.372 1.00 0.00 C ATOM 76 O ARG A 5 27.362 38.019 23.743 1.00 0.00 O ATOM 77 CB ARG A 5 30.045 38.636 24.961 1.00 0.00 C ATOM 78 CG ARG A 5 31.509 39.012 25.160 1.00 0.00 C ATOM 79 CD ARG A 5 31.913 40.435 24.789 1.00 0.00 C ATOM 80 NE ARG A 5 33.064 40.944 25.529 1.00 0.00 N ATOM 81 CZ ARG A 5 33.798 42.063 25.369 1.00 0.00 C ATOM 82 NH1 ARG A 5 34.649 42.465 26.328 1.00 0.00 N ATOM 83 NH2 ARG A 5 33.588 42.881 24.331 1.00 0.00 N ATOM 0 H ARG A 5 28.632 40.314 23.438 1.00 0.00 H new ATOM 0 HA ARG A 5 30.567 38.128 22.942 1.00 0.00 H new ATOM 0 HB2 ARG A 5 29.406 39.385 25.430 1.00 0.00 H new ATOM 0 HB3 ARG A 5 29.839 37.686 25.455 1.00 0.00 H new ATOM 0 HG2 ARG A 5 31.761 38.850 26.208 1.00 0.00 H new ATOM 0 HG3 ARG A 5 32.119 38.323 24.575 1.00 0.00 H new ATOM 0 HD2 ARG A 5 32.136 40.471 23.723 1.00 0.00 H new ATOM 0 HD3 ARG A 5 31.064 41.097 24.959 1.00 0.00 H new ATOM 0 HE ARG A 5 33.365 40.349 26.301 1.00 0.00 H new ATOM 0 HH11 ARG A 5 34.744 41.922 27.186 1.00 0.00 H new ATOM 0 HH12 ARG A 5 35.200 43.313 26.198 1.00 0.00 H new ATOM 0 HH21 ARG A 5 32.864 42.661 23.647 1.00 0.00 H new ATOM 0 HH22 ARG A 5 34.152 43.724 24.224 1.00 0.00 H new HETATM 97 N DGL A 6 28.643 36.581 22.592 1.00 0.00 N HETATM 98 CA DGL A 6 27.643 35.766 21.923 1.00 0.00 C HETATM 99 C DGL A 6 26.466 35.353 22.799 1.00 0.00 C HETATM 100 O DGL A 6 25.353 35.776 22.499 1.00 0.00 O HETATM 101 CB DGL A 6 27.294 36.620 20.710 1.00 0.00 C HETATM 102 CG DGL A 6 28.340 36.823 19.606 1.00 0.00 C HETATM 103 CD DGL A 6 28.178 35.766 18.533 1.00 0.00 C HETATM 104 OE1 DGL A 6 27.689 36.131 17.440 1.00 0.00 O HETATM 105 OE2 DGL A 6 28.519 34.586 18.772 1.00 0.00 O HETATM 0 HG3 DGL A 6 28.230 37.815 19.169 1.00 0.00 H new HETATM 0 HG2 DGL A 6 29.343 36.770 20.030 1.00 0.00 H new HETATM 0 HE2 DGL A 6 28.340 34.028 17.986 1.00 0.00 H new HETATM 0 HB3 DGL A 6 26.409 36.184 20.246 1.00 0.00 H new HETATM 0 HB2 DGL A 6 27.008 37.606 21.076 1.00 0.00 H new HETATM 0 HA DGL A 6 28.007 34.777 21.645 1.00 0.00 H new ATOM 112 N PRO A 7 26.609 34.498 23.807 1.00 0.00 N ATOM 113 CA PRO A 7 25.502 33.925 24.555 1.00 0.00 C ATOM 114 C PRO A 7 24.802 35.053 25.295 1.00 0.00 C ATOM 115 O PRO A 7 23.574 35.142 25.291 1.00 0.00 O ATOM 116 CB PRO A 7 26.088 32.839 25.445 1.00 0.00 C ATOM 117 CG PRO A 7 27.572 32.679 25.113 1.00 0.00 C ATOM 118 CD PRO A 7 27.852 33.943 24.303 1.00 0.00 C ATOM 0 HA PRO A 7 24.739 33.455 23.935 1.00 0.00 H new ATOM 0 HB2 PRO A 7 25.962 33.103 26.495 1.00 0.00 H new ATOM 0 HB3 PRO A 7 25.562 31.897 25.288 1.00 0.00 H new ATOM 0 HG2 PRO A 7 28.188 32.625 26.011 1.00 0.00 H new ATOM 0 HG3 PRO A 7 27.766 31.774 24.538 1.00 0.00 H new ATOM 0 HD2 PRO A 7 28.365 34.677 24.924 1.00 0.00 H new ATOM 0 HD3 PRO A 7 28.515 33.711 23.469 1.00 0.00 H new ATOM 126 N GLN A 8 25.567 35.855 26.028 1.00 0.00 N ATOM 127 CA GLN A 8 25.008 37.006 26.712 1.00 0.00 C ATOM 128 C GLN A 8 24.133 37.874 25.821 1.00 0.00 C ATOM 129 O GLN A 8 23.281 38.572 26.357 1.00 0.00 O ATOM 130 CB GLN A 8 26.124 37.871 27.298 1.00 0.00 C ATOM 131 CG GLN A 8 26.833 37.285 28.517 1.00 0.00 C ATOM 132 CD GLN A 8 27.728 36.142 28.079 1.00 0.00 C ATOM 133 OE1 GLN A 8 27.682 34.982 28.479 1.00 0.00 O ATOM 134 NE2 GLN A 8 28.637 36.389 27.130 1.00 0.00 N ATOM 0 H GLN A 8 26.570 35.727 26.161 1.00 0.00 H new ATOM 0 HA GLN A 8 24.375 36.603 27.503 1.00 0.00 H new ATOM 0 HB2 GLN A 8 26.865 38.054 26.520 1.00 0.00 H new ATOM 0 HB3 GLN A 8 25.705 38.839 27.573 1.00 0.00 H new ATOM 0 HG2 GLN A 8 27.424 38.055 29.012 1.00 0.00 H new ATOM 0 HG3 GLN A 8 26.100 36.930 29.242 1.00 0.00 H new ATOM 0 HE21 GLN A 8 28.733 37.330 26.749 1.00 0.00 H new ATOM 0 HE22 GLN A 8 29.234 35.636 26.787 1.00 0.00 H new TER 143 GLN A 8