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= -0.176 X(o=-0.18,f=-0.64) USER MOD Single : A 6 DGL OE2 : rot -127:sc= 0.738 USER MOD Single : A 8 GLN : amide:sc= 0.778 K(o=0.78,f=0) USER MOD ----------------------------------------------------------------- HETATM 1 N DAR A 1 23.874 38.200 24.441 1.00 0.00 N HETATM 2 CA DAR A 1 23.119 39.239 23.781 1.00 0.00 C HETATM 3 CB DAR A 1 23.027 38.989 22.277 1.00 0.00 C HETATM 4 CG DAR A 1 22.352 40.084 21.457 1.00 0.00 C HETATM 5 CD DAR A 1 21.864 39.665 20.078 1.00 0.00 C HETATM 6 NE DAR A 1 22.941 39.424 19.120 1.00 0.00 N HETATM 7 CZ DAR A 1 22.906 39.125 17.807 1.00 0.00 C HETATM 8 NH1 DAR A 1 24.018 38.864 17.113 1.00 0.00 N HETATM 9 NH2 DAR A 1 21.812 39.243 17.042 1.00 0.00 N HETATM 10 C DAR A 1 23.677 40.632 24.030 1.00 0.00 C HETATM 11 O DAR A 1 22.996 41.639 23.855 1.00 0.00 O HETATM 0 HH22 DAR A 1 21.853 38.999 16.052 1.00 0.00 H new HETATM 0 HH21 DAR A 1 20.938 39.577 17.449 1.00 0.00 H new HETATM 0 HH12 DAR A 1 23.959 38.641 16.120 1.00 0.00 H new HETATM 0 HH11 DAR A 1 24.926 38.888 17.577 1.00 0.00 H new HETATM 0 HG3 DAR A 1 21.502 40.466 22.023 1.00 0.00 H new HETATM 0 HG2 DAR A 1 23.054 40.910 21.339 1.00 0.00 H new HETATM 0 HE DAR A 1 23.880 39.494 19.513 1.00 0.00 H new HETATM 0 HD3 DAR A 1 21.266 38.759 20.174 1.00 0.00 H new HETATM 0 HD2 DAR A 1 21.207 40.440 19.684 1.00 0.00 H new HETATM 0 HB3 DAR A 1 24.036 38.843 21.891 1.00 0.00 H new HETATM 0 HB2 DAR A 1 22.486 38.056 22.116 1.00 0.00 H new HETATM 0 HA DAR A 1 22.121 39.200 24.219 1.00 0.00 H new HETATM 0 H DAR A 1 24.264 37.430 23.898 1.00 0.00 H new ATOM 25 N GLN A 2 24.913 40.697 24.543 1.00 0.00 N ATOM 26 CA GLN A 2 25.487 41.916 25.062 1.00 0.00 C ATOM 27 C GLN A 2 26.991 41.975 24.800 1.00 0.00 C ATOM 28 O GLN A 2 27.715 41.021 25.067 1.00 0.00 O ATOM 29 CB GLN A 2 25.225 42.024 26.558 1.00 0.00 C ATOM 30 CG GLN A 2 23.781 42.404 26.876 1.00 0.00 C ATOM 31 CD GLN A 2 23.438 43.832 26.471 1.00 0.00 C ATOM 32 OE1 GLN A 2 24.206 44.783 26.519 1.00 0.00 O ATOM 33 NE2 GLN A 2 22.204 44.013 25.976 1.00 0.00 N ATOM 0 H GLN A 2 25.536 39.892 24.604 1.00 0.00 H new ATOM 0 HA GLN A 2 25.015 42.753 24.548 1.00 0.00 H new ATOM 0 HB2 GLN A 2 25.459 41.072 27.034 1.00 0.00 H new ATOM 0 HB3 GLN A 2 25.896 42.768 26.988 1.00 0.00 H new ATOM 0 HG2 GLN A 2 23.109 41.716 26.364 1.00 0.00 H new ATOM 0 HG3 GLN A 2 23.607 42.284 27.945 1.00 0.00 H new ATOM 0 HE21 GLN A 2 21.553 43.229 25.930 1.00 0.00 H new ATOM 0 HE22 GLN A 2 21.917 44.934 25.646 1.00 0.00 H new HETATM 42 N DPR A 3 27.463 43.146 24.373 1.00 0.00 N HETATM 43 CA DPR A 3 28.863 43.509 24.367 1.00 0.00 C HETATM 44 CB DPR A 3 28.943 45.030 24.249 1.00 0.00 C HETATM 45 CG DPR A 3 27.652 45.414 23.533 1.00 0.00 C HETATM 46 CD DPR A 3 26.703 44.352 24.089 1.00 0.00 C HETATM 47 C DPR A 3 29.655 42.850 23.244 1.00 0.00 C HETATM 48 O DPR A 3 30.887 42.873 23.289 1.00 0.00 O HETATM 0 HG3 DPR A 3 27.329 46.427 23.774 1.00 0.00 H new HETATM 0 HG2 DPR A 3 27.747 45.359 22.448 1.00 0.00 H new HETATM 0 HD3 DPR A 3 25.912 44.139 23.370 1.00 0.00 H new HETATM 0 HD2 DPR A 3 26.220 44.716 24.996 1.00 0.00 H new HETATM 0 HB3 DPR A 3 29.012 45.503 25.229 1.00 0.00 H new HETATM 0 HB2 DPR A 3 29.821 45.341 23.683 1.00 0.00 H new HETATM 0 HA DPR A 3 29.315 43.152 25.292 1.00 0.00 H new HETATM 56 N DGN A 4 29.005 42.301 22.224 1.00 0.00 N HETATM 57 CA DGN A 4 29.709 41.529 21.217 1.00 0.00 C HETATM 58 C DGN A 4 29.957 40.071 21.598 1.00 0.00 C HETATM 59 O DGN A 4 30.505 39.277 20.832 1.00 0.00 O HETATM 60 CB DGN A 4 29.104 41.696 19.820 1.00 0.00 C HETATM 61 CG DGN A 4 29.419 42.958 19.021 1.00 0.00 C HETATM 62 CD DGN A 4 28.894 44.223 19.677 1.00 0.00 C HETATM 63 OE1 DGN A 4 29.650 45.036 20.204 1.00 0.00 O HETATM 64 NE2 DGN A 4 27.573 44.422 19.671 1.00 0.00 N HETATM 0 HE22 DGN A 4 27.181 45.260 20.102 1.00 0.00 H new HETATM 0 HE21 DGN A 4 26.956 43.736 19.236 1.00 0.00 H new HETATM 0 HG3 DGN A 4 30.499 43.042 18.895 1.00 0.00 H new HETATM 0 HG2 DGN A 4 28.988 42.867 18.024 1.00 0.00 H new HETATM 0 HB3 DGN A 4 29.418 40.841 19.221 1.00 0.00 H new HETATM 0 HB2 DGN A 4 28.021 41.633 19.921 1.00 0.00 H new HETATM 0 HA DGN A 4 30.707 41.965 21.174 1.00 0.00 H new ATOM 73 N ARG A 5 29.716 39.677 22.848 1.00 0.00 N ATOM 74 CA ARG A 5 29.946 38.308 23.276 1.00 0.00 C ATOM 75 C ARG A 5 28.658 37.496 23.241 1.00 0.00 C ATOM 76 O ARG A 5 27.745 37.704 24.044 1.00 0.00 O ATOM 77 CB ARG A 5 30.497 38.404 24.703 1.00 0.00 C ATOM 78 CG ARG A 5 31.862 39.069 24.798 1.00 0.00 C ATOM 79 CD ARG A 5 32.201 39.412 26.244 1.00 0.00 C ATOM 80 NE ARG A 5 33.220 40.425 26.518 1.00 0.00 N ATOM 81 CZ ARG A 5 34.515 40.273 26.230 1.00 0.00 C ATOM 82 NH1 ARG A 5 35.398 41.239 26.506 1.00 0.00 N ATOM 83 NH2 ARG A 5 35.074 39.208 25.643 1.00 0.00 N ATOM 0 H ARG A 5 29.361 40.292 23.580 1.00 0.00 H new ATOM 0 HA ARG A 5 30.644 37.797 22.612 1.00 0.00 H new ATOM 0 HB2 ARG A 5 29.790 38.961 25.317 1.00 0.00 H new ATOM 0 HB3 ARG A 5 30.563 37.401 25.124 1.00 0.00 H new ATOM 0 HG2 ARG A 5 32.624 38.405 24.390 1.00 0.00 H new ATOM 0 HG3 ARG A 5 31.872 39.976 24.193 1.00 0.00 H new ATOM 0 HD2 ARG A 5 31.280 39.734 26.729 1.00 0.00 H new ATOM 0 HD3 ARG A 5 32.514 38.491 26.735 1.00 0.00 H new ATOM 0 HE ARG A 5 32.924 41.298 26.954 1.00 0.00 H new ATOM 0 HH11 ARG A 5 35.085 42.106 26.942 1.00 0.00 H new ATOM 0 HH12 ARG A 5 36.384 41.108 26.280 1.00 0.00 H new ATOM 0 HH21 ARG A 5 34.496 38.413 25.372 1.00 0.00 H new ATOM 0 HH22 ARG A 5 36.078 39.192 25.467 1.00 0.00 H new HETATM 97 N DGL A 6 28.626 36.578 22.279 1.00 0.00 N HETATM 98 CA DGL A 6 27.532 35.794 21.729 1.00 0.00 C HETATM 99 C DGL A 6 26.490 35.357 22.747 1.00 0.00 C HETATM 100 O DGL A 6 25.316 35.712 22.671 1.00 0.00 O HETATM 101 CB DGL A 6 26.984 36.490 20.485 1.00 0.00 C HETATM 102 CG DGL A 6 26.897 38.008 20.598 1.00 0.00 C HETATM 103 CD DGL A 6 26.267 38.683 19.389 1.00 0.00 C HETATM 104 OE1 DGL A 6 25.704 39.795 19.477 1.00 0.00 O HETATM 105 OE2 DGL A 6 26.386 38.060 18.315 1.00 0.00 O HETATM 0 HG3 DGL A 6 26.319 38.263 21.486 1.00 0.00 H new HETATM 0 HG2 DGL A 6 27.900 38.409 20.744 1.00 0.00 H new HETATM 0 HE2 DGL A 6 26.771 38.651 17.635 1.00 0.00 H new HETATM 0 HB3 DGL A 6 27.616 36.237 19.634 1.00 0.00 H new HETATM 0 HB2 DGL A 6 25.990 36.096 20.272 1.00 0.00 H new HETATM 0 HA DGL A 6 27.929 34.830 21.411 1.00 0.00 H new ATOM 112 N PRO A 7 26.917 34.658 23.796 1.00 0.00 N ATOM 113 CA PRO A 7 26.060 34.073 24.809 1.00 0.00 C ATOM 114 C PRO A 7 25.133 35.015 25.571 1.00 0.00 C ATOM 115 O PRO A 7 24.086 34.632 26.095 1.00 0.00 O ATOM 116 CB PRO A 7 26.977 33.265 25.716 1.00 0.00 C ATOM 117 CG PRO A 7 28.090 32.760 24.790 1.00 0.00 C ATOM 118 CD PRO A 7 28.214 34.034 23.950 1.00 0.00 C ATOM 0 HA PRO A 7 25.318 33.452 24.306 1.00 0.00 H new ATOM 0 HB2 PRO A 7 27.380 33.879 26.521 1.00 0.00 H new ATOM 0 HB3 PRO A 7 26.444 32.437 26.183 1.00 0.00 H new ATOM 0 HG2 PRO A 7 29.007 32.502 25.319 1.00 0.00 H new ATOM 0 HG3 PRO A 7 27.802 31.885 24.207 1.00 0.00 H new ATOM 0 HD2 PRO A 7 28.905 34.728 24.428 1.00 0.00 H new ATOM 0 HD3 PRO A 7 28.629 33.794 22.971 1.00 0.00 H new ATOM 126 N GLN A 8 25.553 36.274 25.587 1.00 0.00 N ATOM 127 CA GLN A 8 24.954 37.241 26.480 1.00 0.00 C ATOM 128 C GLN A 8 23.820 37.947 25.749 1.00 0.00 C ATOM 129 O GLN A 8 22.917 38.483 26.391 1.00 0.00 O ATOM 130 CB GLN A 8 25.911 38.357 26.900 1.00 0.00 C ATOM 131 CG GLN A 8 27.281 37.930 27.416 1.00 0.00 C ATOM 132 CD GLN A 8 27.967 38.931 28.322 1.00 0.00 C ATOM 133 OE1 GLN A 8 28.118 38.803 29.536 1.00 0.00 O ATOM 134 NE2 GLN A 8 28.214 40.122 27.786 1.00 0.00 N ATOM 0 H GLN A 8 26.299 36.641 24.996 1.00 0.00 H new ATOM 0 HA GLN A 8 24.638 36.680 27.360 1.00 0.00 H new ATOM 0 HB2 GLN A 8 26.060 39.016 26.045 1.00 0.00 H new ATOM 0 HB3 GLN A 8 25.424 38.947 27.676 1.00 0.00 H new ATOM 0 HG2 GLN A 8 27.172 36.990 27.956 1.00 0.00 H new ATOM 0 HG3 GLN A 8 27.929 37.733 26.562 1.00 0.00 H new ATOM 0 HE21 GLN A 8 28.099 40.263 26.782 1.00 0.00 H new ATOM 0 HE22 GLN A 8 28.519 40.895 28.378 1.00 0.00 H new TER 143 GLN A 8