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= 0.477 X(o=0.48,f=0) USER MOD Single : A 6 DGL OE2 : rot 130:sc= 0.977 USER MOD Single : A 8 GLN : amide:sc= 0.238 X(o=0.24,f=0) USER MOD ----------------------------------------------------------------- HETATM 1 N DAR A 1 23.878 38.225 24.563 1.00 0.00 N HETATM 2 CA DAR A 1 22.992 39.150 23.874 1.00 0.00 C HETATM 3 CB DAR A 1 22.900 38.724 22.417 1.00 0.00 C HETATM 4 CG DAR A 1 21.650 39.244 21.705 1.00 0.00 C HETATM 5 CD DAR A 1 21.502 38.461 20.394 1.00 0.00 C HETATM 6 NE DAR A 1 22.640 38.764 19.519 1.00 0.00 N HETATM 7 CZ DAR A 1 22.699 38.623 18.185 1.00 0.00 C HETATM 8 NH1 DAR A 1 23.714 39.167 17.506 1.00 0.00 N HETATM 9 NH2 DAR A 1 21.833 37.857 17.515 1.00 0.00 N HETATM 10 C DAR A 1 23.453 40.603 23.964 1.00 0.00 C HETATM 11 O DAR A 1 22.680 41.521 23.731 1.00 0.00 O HETATM 0 HH22 DAR A 1 21.906 37.772 16.501 1.00 0.00 H new HETATM 0 HH21 DAR A 1 21.099 37.358 18.017 1.00 0.00 H new HETATM 0 HH12 DAR A 1 23.764 39.063 16.493 1.00 0.00 H new HETATM 0 HH11 DAR A 1 24.439 39.686 18.001 1.00 0.00 H new HETATM 0 HG3 DAR A 1 20.769 39.110 22.332 1.00 0.00 H new HETATM 0 HG2 DAR A 1 21.740 40.312 21.505 1.00 0.00 H new HETATM 0 HE DAR A 1 23.480 39.121 19.975 1.00 0.00 H new HETATM 0 HD3 DAR A 1 21.460 37.391 20.598 1.00 0.00 H new HETATM 0 HD2 DAR A 1 20.567 38.728 19.901 1.00 0.00 H new HETATM 0 HB3 DAR A 1 23.784 39.079 21.887 1.00 0.00 H new HETATM 0 HB2 DAR A 1 22.912 37.635 22.364 1.00 0.00 H new HETATM 0 HA DAR A 1 22.018 39.109 24.361 1.00 0.00 H new HETATM 0 H DAR A 1 24.310 37.455 24.051 1.00 0.00 H new ATOM 25 N GLN A 2 24.710 40.816 24.356 1.00 0.00 N ATOM 26 CA GLN A 2 25.225 42.067 24.873 1.00 0.00 C ATOM 27 C GLN A 2 26.723 42.060 24.582 1.00 0.00 C ATOM 28 O GLN A 2 27.397 41.053 24.766 1.00 0.00 O ATOM 29 CB GLN A 2 24.947 42.191 26.372 1.00 0.00 C ATOM 30 CG GLN A 2 23.500 42.394 26.790 1.00 0.00 C ATOM 31 CD GLN A 2 22.837 43.729 26.471 1.00 0.00 C ATOM 32 OE1 GLN A 2 23.047 44.712 27.181 1.00 0.00 O ATOM 33 NE2 GLN A 2 22.008 43.808 25.425 1.00 0.00 N ATOM 0 H GLN A 2 25.420 40.085 24.317 1.00 0.00 H new ATOM 0 HA GLN A 2 24.742 42.923 24.403 1.00 0.00 H new ATOM 0 HB2 GLN A 2 25.318 41.290 26.861 1.00 0.00 H new ATOM 0 HB3 GLN A 2 25.531 43.027 26.757 1.00 0.00 H new ATOM 0 HG2 GLN A 2 22.906 41.608 26.324 1.00 0.00 H new ATOM 0 HG3 GLN A 2 23.441 42.242 27.868 1.00 0.00 H new ATOM 0 HE21 GLN A 2 21.841 42.987 24.843 1.00 0.00 H new ATOM 0 HE22 GLN A 2 21.542 44.689 25.209 1.00 0.00 H new HETATM 42 N DPR A 3 27.360 43.209 24.340 1.00 0.00 N HETATM 43 CA DPR A 3 28.803 43.379 24.401 1.00 0.00 C HETATM 44 CB DPR A 3 29.124 44.856 24.225 1.00 0.00 C HETATM 45 CG DPR A 3 27.923 45.316 23.399 1.00 0.00 C HETATM 46 CD DPR A 3 26.764 44.461 23.912 1.00 0.00 C HETATM 47 C DPR A 3 29.631 42.527 23.452 1.00 0.00 C HETATM 48 O DPR A 3 30.823 42.312 23.647 1.00 0.00 O HETATM 0 HG3 DPR A 3 27.726 46.379 23.540 1.00 0.00 H new HETATM 0 HG2 DPR A 3 28.090 45.161 22.333 1.00 0.00 H new HETATM 0 HD3 DPR A 3 26.024 44.295 23.130 1.00 0.00 H new HETATM 0 HD2 DPR A 3 26.250 44.953 24.738 1.00 0.00 H new HETATM 0 HB3 DPR A 3 29.194 45.380 25.178 1.00 0.00 H new HETATM 0 HB2 DPR A 3 30.068 45.014 23.704 1.00 0.00 H new HETATM 0 HA DPR A 3 29.100 43.011 25.383 1.00 0.00 H new HETATM 56 N DGN A 4 29.078 42.038 22.340 1.00 0.00 N HETATM 57 CA DGN A 4 29.846 41.384 21.306 1.00 0.00 C HETATM 58 C DGN A 4 30.063 39.902 21.604 1.00 0.00 C HETATM 59 O DGN A 4 30.684 39.194 20.825 1.00 0.00 O HETATM 60 CB DGN A 4 29.300 41.766 19.932 1.00 0.00 C HETATM 61 CG DGN A 4 29.260 43.234 19.513 1.00 0.00 C HETATM 62 CD DGN A 4 28.720 43.497 18.112 1.00 0.00 C HETATM 63 OE1 DGN A 4 29.505 43.445 17.171 1.00 0.00 O HETATM 64 NE2 DGN A 4 27.428 43.829 17.999 1.00 0.00 N HETATM 0 HE22 DGN A 4 27.027 44.013 17.079 1.00 0.00 H new HETATM 0 HE21 DGN A 4 26.844 43.898 18.833 1.00 0.00 H new HETATM 0 HG3 DGN A 4 28.648 43.783 20.229 1.00 0.00 H new HETATM 0 HG2 DGN A 4 30.269 43.641 19.578 1.00 0.00 H new HETATM 0 HB3 DGN A 4 29.890 41.231 19.188 1.00 0.00 H new HETATM 0 HB2 DGN A 4 28.282 41.382 19.868 1.00 0.00 H new HETATM 0 HA DGN A 4 30.872 41.751 21.291 1.00 0.00 H new ATOM 73 N ARG A 5 29.612 39.402 22.754 1.00 0.00 N ATOM 74 CA ARG A 5 30.053 38.155 23.348 1.00 0.00 C ATOM 75 C ARG A 5 28.797 37.299 23.373 1.00 0.00 C ATOM 76 O ARG A 5 27.886 37.410 24.198 1.00 0.00 O ATOM 77 CB ARG A 5 30.678 38.382 24.722 1.00 0.00 C ATOM 78 CG ARG A 5 31.965 39.202 24.679 1.00 0.00 C ATOM 79 CD ARG A 5 32.770 39.292 25.969 1.00 0.00 C ATOM 80 NE ARG A 5 33.208 37.993 26.507 1.00 0.00 N ATOM 81 CZ ARG A 5 33.387 37.666 27.797 1.00 0.00 C ATOM 82 NH1 ARG A 5 33.312 36.416 28.260 1.00 0.00 N ATOM 83 NH2 ARG A 5 33.583 38.650 28.682 1.00 0.00 N ATOM 0 H ARG A 5 28.903 39.877 23.313 1.00 0.00 H new ATOM 0 HA ARG A 5 30.849 37.663 22.789 1.00 0.00 H new ATOM 0 HB2 ARG A 5 29.955 38.889 25.362 1.00 0.00 H new ATOM 0 HB3 ARG A 5 30.888 37.416 25.181 1.00 0.00 H new ATOM 0 HG2 ARG A 5 32.609 38.782 23.906 1.00 0.00 H new ATOM 0 HG3 ARG A 5 31.711 40.215 24.366 1.00 0.00 H new ATOM 0 HD2 ARG A 5 33.648 39.912 25.792 1.00 0.00 H new ATOM 0 HD3 ARG A 5 32.168 39.799 26.723 1.00 0.00 H new ATOM 0 HE ARG A 5 33.396 37.260 25.823 1.00 0.00 H new ATOM 0 HH11 ARG A 5 33.109 35.647 27.621 1.00 0.00 H new ATOM 0 HH12 ARG A 5 33.458 36.230 29.252 1.00 0.00 H new ATOM 0 HH21 ARG A 5 33.594 39.621 28.371 1.00 0.00 H new ATOM 0 HH22 ARG A 5 33.722 38.429 29.668 1.00 0.00 H new HETATM 97 N DGL A 6 28.700 36.533 22.281 1.00 0.00 N HETATM 98 CA DGL A 6 27.459 36.062 21.705 1.00 0.00 C HETATM 99 C DGL A 6 26.469 35.516 22.722 1.00 0.00 C HETATM 100 O DGL A 6 25.309 35.929 22.752 1.00 0.00 O HETATM 101 CB DGL A 6 26.888 36.950 20.596 1.00 0.00 C HETATM 102 CG DGL A 6 26.892 38.451 20.845 1.00 0.00 C HETATM 103 CD DGL A 6 26.374 39.185 19.616 1.00 0.00 C HETATM 104 OE1 DGL A 6 26.989 39.072 18.532 1.00 0.00 O HETATM 105 OE2 DGL A 6 25.364 39.920 19.683 1.00 0.00 O HETATM 0 HG3 DGL A 6 26.269 38.686 21.708 1.00 0.00 H new HETATM 0 HG2 DGL A 6 27.902 38.786 21.080 1.00 0.00 H new HETATM 0 HE2 DGL A 6 25.565 40.790 19.280 1.00 0.00 H new HETATM 0 HB3 DGL A 6 27.451 36.756 19.683 1.00 0.00 H new HETATM 0 HB2 DGL A 6 25.860 36.640 20.409 1.00 0.00 H new HETATM 0 HA DGL A 6 27.731 35.168 21.144 1.00 0.00 H new HETATM 0 H2 DGL A 6 29.428 36.918 21.679 1.00 0.00 H new ATOM 112 N PRO A 7 26.821 34.600 23.636 1.00 0.00 N ATOM 113 CA PRO A 7 25.988 34.051 24.688 1.00 0.00 C ATOM 114 C PRO A 7 25.317 35.109 25.538 1.00 0.00 C ATOM 115 O PRO A 7 24.264 34.942 26.146 1.00 0.00 O ATOM 116 CB PRO A 7 26.922 33.269 25.604 1.00 0.00 C ATOM 117 CG PRO A 7 27.849 32.654 24.558 1.00 0.00 C ATOM 118 CD PRO A 7 28.012 33.785 23.554 1.00 0.00 C ATOM 0 HA PRO A 7 25.201 33.454 24.226 1.00 0.00 H new ATOM 0 HB2 PRO A 7 27.452 33.911 26.307 1.00 0.00 H new ATOM 0 HB3 PRO A 7 26.397 32.516 26.192 1.00 0.00 H new ATOM 0 HG2 PRO A 7 28.804 32.354 24.989 1.00 0.00 H new ATOM 0 HG3 PRO A 7 27.412 31.766 24.101 1.00 0.00 H new ATOM 0 HD2 PRO A 7 28.900 34.376 23.780 1.00 0.00 H new ATOM 0 HD3 PRO A 7 28.140 33.390 22.546 1.00 0.00 H new ATOM 126 N GLN A 8 25.807 36.352 25.612 1.00 0.00 N ATOM 127 CA GLN A 8 25.304 37.362 26.525 1.00 0.00 C ATOM 128 C GLN A 8 24.304 38.266 25.834 1.00 0.00 C ATOM 129 O GLN A 8 23.809 39.169 26.514 1.00 0.00 O ATOM 130 CB GLN A 8 26.546 38.107 26.994 1.00 0.00 C ATOM 131 CG GLN A 8 26.342 38.862 28.312 1.00 0.00 C ATOM 132 CD GLN A 8 27.506 39.780 28.626 1.00 0.00 C ATOM 133 OE1 GLN A 8 27.975 39.770 29.763 1.00 0.00 O ATOM 134 NE2 GLN A 8 27.997 40.608 27.703 1.00 0.00 N ATOM 0 H GLN A 8 26.575 36.680 25.027 1.00 0.00 H new ATOM 0 HA GLN A 8 24.759 36.938 27.368 1.00 0.00 H new ATOM 0 HB2 GLN A 8 27.363 37.396 27.114 1.00 0.00 H new ATOM 0 HB3 GLN A 8 26.850 38.814 26.222 1.00 0.00 H new ATOM 0 HG2 GLN A 8 25.424 39.447 28.257 1.00 0.00 H new ATOM 0 HG3 GLN A 8 26.215 38.146 29.124 1.00 0.00 H new ATOM 0 HE21 GLN A 8 27.605 40.613 26.761 1.00 0.00 H new ATOM 0 HE22 GLN A 8 28.765 41.237 27.939 1.00 0.00 H new TER 143 GLN A 8