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= -0.461 K(o=-0.46,f=-4!) USER MOD Single : A 6 DGL OE2 : rot -130:sc= 1.02 USER MOD Single : A 8 GLN : amide:sc= 0.0948 X(o=0.095,f=-0.011) USER MOD ----------------------------------------------------------------- HETATM 1 N DAR A 1 24.062 38.162 24.824 1.00 0.00 N HETATM 2 CA DAR A 1 23.116 39.004 24.115 1.00 0.00 C HETATM 3 CB DAR A 1 23.011 38.485 22.684 1.00 0.00 C HETATM 4 CG DAR A 1 21.667 38.846 22.036 1.00 0.00 C HETATM 5 CD DAR A 1 21.405 38.068 20.752 1.00 0.00 C HETATM 6 NE DAR A 1 22.538 37.953 19.825 1.00 0.00 N HETATM 7 CZ DAR A 1 22.510 37.142 18.757 1.00 0.00 C HETATM 8 NH1 DAR A 1 23.604 37.133 17.992 1.00 0.00 N HETATM 9 NH2 DAR A 1 21.424 36.420 18.435 1.00 0.00 N HETATM 10 C DAR A 1 23.398 40.503 24.120 1.00 0.00 C HETATM 11 O DAR A 1 22.482 41.301 23.939 1.00 0.00 O HETATM 0 HH22 DAR A 1 21.439 35.814 17.615 1.00 0.00 H new HETATM 0 HH21 DAR A 1 20.584 36.478 19.011 1.00 0.00 H new HETATM 0 HH12 DAR A 1 23.643 36.537 17.165 1.00 0.00 H new HETATM 0 HH11 DAR A 1 24.400 37.722 18.234 1.00 0.00 H new HETATM 0 HG3 DAR A 1 20.862 38.651 22.745 1.00 0.00 H new HETATM 0 HG2 DAR A 1 21.648 39.914 21.819 1.00 0.00 H new HETATM 0 HE DAR A 1 23.375 38.509 19.999 1.00 0.00 H new HETATM 0 HD3 DAR A 1 21.077 37.064 21.020 1.00 0.00 H new HETATM 0 HD2 DAR A 1 20.577 38.543 20.225 1.00 0.00 H new HETATM 0 HB3 DAR A 1 23.824 38.900 22.088 1.00 0.00 H new HETATM 0 HB2 DAR A 1 23.135 37.402 22.682 1.00 0.00 H new HETATM 0 HA DAR A 1 22.176 38.927 24.661 1.00 0.00 H new HETATM 0 H DAR A 1 24.515 37.386 24.342 1.00 0.00 H new ATOM 25 N GLN A 2 24.633 40.853 24.483 1.00 0.00 N ATOM 26 CA GLN A 2 25.238 42.166 24.581 1.00 0.00 C ATOM 27 C GLN A 2 26.691 42.158 24.129 1.00 0.00 C ATOM 28 O GLN A 2 27.285 41.087 24.148 1.00 0.00 O ATOM 29 CB GLN A 2 25.219 42.667 26.018 1.00 0.00 C ATOM 30 CG GLN A 2 23.803 42.837 26.582 1.00 0.00 C ATOM 31 CD GLN A 2 22.843 43.650 25.723 1.00 0.00 C ATOM 32 OE1 GLN A 2 23.205 44.500 24.904 1.00 0.00 O ATOM 33 NE2 GLN A 2 21.557 43.658 26.056 1.00 0.00 N ATOM 0 H GLN A 2 25.305 40.131 24.744 1.00 0.00 H new ATOM 0 HA GLN A 2 24.651 42.817 23.933 1.00 0.00 H new ATOM 0 HB2 GLN A 2 25.772 41.969 26.646 1.00 0.00 H new ATOM 0 HB3 GLN A 2 25.740 43.623 26.069 1.00 0.00 H new ATOM 0 HG2 GLN A 2 23.373 41.848 26.738 1.00 0.00 H new ATOM 0 HG3 GLN A 2 23.876 43.311 27.561 1.00 0.00 H new ATOM 0 HE21 GLN A 2 21.200 42.979 26.728 1.00 0.00 H new ATOM 0 HE22 GLN A 2 20.927 44.343 25.639 1.00 0.00 H new HETATM 42 N DPR A 3 27.345 43.296 23.889 1.00 0.00 N HETATM 43 CA DPR A 3 28.713 43.459 24.368 1.00 0.00 C HETATM 44 CB DPR A 3 28.932 44.965 24.299 1.00 0.00 C HETATM 45 CG DPR A 3 27.546 45.546 24.559 1.00 0.00 C HETATM 46 CD DPR A 3 26.693 44.581 23.739 1.00 0.00 C HETATM 47 C DPR A 3 29.742 42.644 23.609 1.00 0.00 C HETATM 48 O DPR A 3 30.909 42.540 23.989 1.00 0.00 O HETATM 0 HG3 DPR A 3 27.283 45.538 25.617 1.00 0.00 H new HETATM 0 HG2 DPR A 3 27.455 46.577 24.216 1.00 0.00 H new HETATM 0 HD3 DPR A 3 26.649 44.883 22.693 1.00 0.00 H new HETATM 0 HD2 DPR A 3 25.667 44.550 24.106 1.00 0.00 H new HETATM 0 HB3 DPR A 3 29.652 45.299 25.046 1.00 0.00 H new HETATM 0 HB2 DPR A 3 29.317 45.269 23.326 1.00 0.00 H new HETATM 0 HA DPR A 3 28.846 43.068 25.377 1.00 0.00 H new HETATM 56 N DGN A 4 29.357 42.192 22.407 1.00 0.00 N HETATM 57 CA DGN A 4 30.080 41.417 21.424 1.00 0.00 C HETATM 58 C DGN A 4 30.578 40.088 21.990 1.00 0.00 C HETATM 59 O DGN A 4 31.605 39.568 21.588 1.00 0.00 O HETATM 60 CB DGN A 4 29.307 41.180 20.124 1.00 0.00 C HETATM 61 CG DGN A 4 29.008 42.324 19.163 1.00 0.00 C HETATM 62 CD DGN A 4 28.083 43.399 19.694 1.00 0.00 C HETATM 63 OE1 DGN A 4 28.383 44.590 19.737 1.00 0.00 O HETATM 64 NE2 DGN A 4 26.861 43.088 20.121 1.00 0.00 N HETATM 0 HE22 DGN A 4 26.244 43.818 20.477 1.00 0.00 H new HETATM 0 HE21 DGN A 4 26.542 42.120 20.092 1.00 0.00 H new HETATM 0 HG3 DGN A 4 29.951 42.790 18.876 1.00 0.00 H new HETATM 0 HG2 DGN A 4 28.569 41.908 18.256 1.00 0.00 H new HETATM 0 HB3 DGN A 4 29.856 40.426 19.560 1.00 0.00 H new HETATM 0 HB2 DGN A 4 28.350 40.737 20.399 1.00 0.00 H new HETATM 0 HA DGN A 4 30.940 42.036 21.169 1.00 0.00 H new ATOM 73 N ARG A 5 29.795 39.477 22.882 1.00 0.00 N ATOM 74 CA ARG A 5 29.940 38.142 23.419 1.00 0.00 C ATOM 75 C ARG A 5 28.573 37.499 23.211 1.00 0.00 C ATOM 76 O ARG A 5 27.663 37.785 23.980 1.00 0.00 O ATOM 77 CB ARG A 5 30.286 38.190 24.909 1.00 0.00 C ATOM 78 CG ARG A 5 30.357 36.804 25.532 1.00 0.00 C ATOM 79 CD ARG A 5 30.979 36.767 26.919 1.00 0.00 C ATOM 80 NE ARG A 5 32.448 36.849 26.857 1.00 0.00 N ATOM 81 CZ ARG A 5 33.278 35.829 26.625 1.00 0.00 C ATOM 82 NH1 ARG A 5 34.602 35.970 26.637 1.00 0.00 N ATOM 83 NH2 ARG A 5 32.845 34.562 26.520 1.00 0.00 N ATOM 0 H ARG A 5 28.980 39.950 23.272 1.00 0.00 H new ATOM 0 HA ARG A 5 30.743 37.587 22.934 1.00 0.00 H new ATOM 0 HB2 ARG A 5 31.243 38.694 25.041 1.00 0.00 H new ATOM 0 HB3 ARG A 5 29.538 38.784 25.434 1.00 0.00 H new ATOM 0 HG2 ARG A 5 29.349 36.393 25.589 1.00 0.00 H new ATOM 0 HG3 ARG A 5 30.931 36.152 24.873 1.00 0.00 H new ATOM 0 HD2 ARG A 5 30.593 37.595 27.514 1.00 0.00 H new ATOM 0 HD3 ARG A 5 30.686 35.847 27.425 1.00 0.00 H new ATOM 0 HE ARG A 5 32.869 37.766 27.004 1.00 0.00 H new ATOM 0 HH11 ARG A 5 35.016 36.882 26.828 1.00 0.00 H new ATOM 0 HH12 ARG A 5 35.202 35.166 26.455 1.00 0.00 H new ATOM 0 HH21 ARG A 5 31.852 34.353 26.618 1.00 0.00 H new ATOM 0 HH22 ARG A 5 33.510 33.809 26.342 1.00 0.00 H new HETATM 97 N DGL A 6 28.482 36.621 22.217 1.00 0.00 N HETATM 98 CA DGL A 6 27.290 36.075 21.604 1.00 0.00 C HETATM 99 C DGL A 6 26.288 35.518 22.605 1.00 0.00 C HETATM 100 O DGL A 6 25.135 35.934 22.642 1.00 0.00 O HETATM 101 CB DGL A 6 26.599 37.102 20.716 1.00 0.00 C HETATM 102 CG DGL A 6 26.500 38.530 21.252 1.00 0.00 C HETATM 103 CD DGL A 6 25.774 39.484 20.301 1.00 0.00 C HETATM 104 OE1 DGL A 6 25.165 38.956 19.358 1.00 0.00 O HETATM 105 OE2 DGL A 6 25.660 40.709 20.540 1.00 0.00 O HETATM 0 HG3 DGL A 6 25.979 38.516 22.209 1.00 0.00 H new HETATM 0 HG2 DGL A 6 27.504 38.910 21.441 1.00 0.00 H new HETATM 0 HE2 DGL A 6 24.723 40.977 20.434 1.00 0.00 H new HETATM 0 HB3 DGL A 6 27.126 37.134 19.762 1.00 0.00 H new HETATM 0 HB2 DGL A 6 25.589 36.747 20.510 1.00 0.00 H new HETATM 0 HA DGL A 6 27.641 35.240 20.997 1.00 0.00 H new ATOM 112 N PRO A 7 26.760 34.695 23.548 1.00 0.00 N ATOM 113 CA PRO A 7 25.937 34.074 24.564 1.00 0.00 C ATOM 114 C PRO A 7 25.327 35.045 25.564 1.00 0.00 C ATOM 115 O PRO A 7 24.464 34.613 26.323 1.00 0.00 O ATOM 116 CB PRO A 7 26.803 33.155 25.412 1.00 0.00 C ATOM 117 CG PRO A 7 27.894 32.730 24.420 1.00 0.00 C ATOM 118 CD PRO A 7 28.055 34.047 23.676 1.00 0.00 C ATOM 0 HA PRO A 7 25.142 33.574 24.011 1.00 0.00 H new ATOM 0 HB2 PRO A 7 27.218 33.671 26.277 1.00 0.00 H new ATOM 0 HB3 PRO A 7 26.241 32.301 25.790 1.00 0.00 H new ATOM 0 HG2 PRO A 7 28.811 32.409 24.913 1.00 0.00 H new ATOM 0 HG3 PRO A 7 27.579 31.914 23.770 1.00 0.00 H new ATOM 0 HD2 PRO A 7 28.747 34.697 24.212 1.00 0.00 H new ATOM 0 HD3 PRO A 7 28.483 33.869 22.690 1.00 0.00 H new ATOM 126 N GLN A 8 25.801 36.281 25.695 1.00 0.00 N ATOM 127 CA GLN A 8 25.355 37.273 26.647 1.00 0.00 C ATOM 128 C GLN A 8 24.174 38.093 26.153 1.00 0.00 C ATOM 129 O GLN A 8 23.506 38.733 26.967 1.00 0.00 O ATOM 130 CB GLN A 8 26.553 38.192 26.891 1.00 0.00 C ATOM 131 CG GLN A 8 26.649 39.266 27.967 1.00 0.00 C ATOM 132 CD GLN A 8 28.030 39.885 27.954 1.00 0.00 C ATOM 133 OE1 GLN A 8 28.840 39.754 28.872 1.00 0.00 O ATOM 134 NE2 GLN A 8 28.465 40.561 26.891 1.00 0.00 N ATOM 0 H GLN A 8 26.552 36.630 25.099 1.00 0.00 H new ATOM 0 HA GLN A 8 25.009 36.774 27.552 1.00 0.00 H new ATOM 0 HB2 GLN A 8 27.403 37.531 27.058 1.00 0.00 H new ATOM 0 HB3 GLN A 8 26.729 38.705 25.945 1.00 0.00 H new ATOM 0 HG2 GLN A 8 25.895 40.034 27.795 1.00 0.00 H new ATOM 0 HG3 GLN A 8 26.444 38.832 28.946 1.00 0.00 H new ATOM 0 HE21 GLN A 8 27.848 40.708 26.093 1.00 0.00 H new ATOM 0 HE22 GLN A 8 29.415 40.931 26.876 1.00 0.00 H new TER 143 GLN A 8