USER MOD reduce.3.24.130724 H: found=0, std=0, add=68, rem=0, adj=0 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 HE2 : A 6 DGL OE2 : A 6 DGL CD :(short bond) 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= 1.07 K(o=1.1,f=-0.018) USER MOD Single : A 8 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- HETATM 1 N DAR A 1 24.225 38.142 24.569 1.00 0.00 N HETATM 2 CA DAR A 1 23.370 39.090 23.887 1.00 0.00 C HETATM 3 CB DAR A 1 23.219 38.578 22.458 1.00 0.00 C HETATM 4 CG DAR A 1 22.063 39.263 21.751 1.00 0.00 C HETATM 5 CD DAR A 1 21.770 38.430 20.501 1.00 0.00 C HETATM 6 NE DAR A 1 22.773 38.659 19.461 1.00 0.00 N HETATM 7 CZ DAR A 1 22.691 38.166 18.216 1.00 0.00 C HETATM 8 NH1 DAR A 1 23.778 38.326 17.438 1.00 0.00 N HETATM 9 NH2 DAR A 1 21.619 37.543 17.707 1.00 0.00 N HETATM 10 C DAR A 1 23.799 40.545 24.037 1.00 0.00 C HETATM 11 O DAR A 1 22.928 41.383 23.814 1.00 0.00 O HETATM 0 HH22 DAR A 1 21.638 37.197 16.748 1.00 0.00 H new HETATM 0 HH21 DAR A 1 20.784 37.415 18.279 1.00 0.00 H new HETATM 0 HH12 DAR A 1 23.777 37.973 16.481 1.00 0.00 H new HETATM 0 HH11 DAR A 1 24.603 38.801 17.805 1.00 0.00 H new HETATM 0 HG3 DAR A 1 21.187 39.315 22.398 1.00 0.00 H new HETATM 0 HG2 DAR A 1 22.323 40.287 21.484 1.00 0.00 H new HETATM 0 HE DAR A 1 23.585 39.229 19.697 1.00 0.00 H new HETATM 0 HD3 DAR A 1 21.750 37.372 20.763 1.00 0.00 H new HETATM 0 HD2 DAR A 1 20.781 38.682 20.117 1.00 0.00 H new HETATM 0 HB3 DAR A 1 24.142 38.754 21.906 1.00 0.00 H new HETATM 0 HB2 DAR A 1 23.055 37.500 22.470 1.00 0.00 H new HETATM 0 HA DAR A 1 22.386 39.136 24.354 1.00 0.00 H new HETATM 0 H DAR A 1 24.587 37.330 24.069 1.00 0.00 H new ATOM 25 N GLN A 2 25.014 40.860 24.489 1.00 0.00 N ATOM 26 CA GLN A 2 25.487 42.138 24.977 1.00 0.00 C ATOM 27 C GLN A 2 26.962 42.298 24.612 1.00 0.00 C ATOM 28 O GLN A 2 27.718 41.336 24.785 1.00 0.00 O ATOM 29 CB GLN A 2 25.327 42.235 26.487 1.00 0.00 C ATOM 30 CG GLN A 2 23.939 42.076 27.118 1.00 0.00 C ATOM 31 CD GLN A 2 23.078 43.290 26.822 1.00 0.00 C ATOM 32 OE1 GLN A 2 23.126 44.312 27.505 1.00 0.00 O ATOM 33 NE2 GLN A 2 22.320 43.281 25.724 1.00 0.00 N ATOM 0 H GLN A 2 25.752 40.157 24.522 1.00 0.00 H new ATOM 0 HA GLN A 2 24.896 42.929 24.516 1.00 0.00 H new ATOM 0 HB2 GLN A 2 25.975 41.480 26.932 1.00 0.00 H new ATOM 0 HB3 GLN A 2 25.714 43.207 26.793 1.00 0.00 H new ATOM 0 HG2 GLN A 2 23.458 41.178 26.730 1.00 0.00 H new ATOM 0 HG3 GLN A 2 24.036 41.946 28.196 1.00 0.00 H new ATOM 0 HE21 GLN A 2 22.269 42.442 25.146 1.00 0.00 H new ATOM 0 HE22 GLN A 2 21.792 44.113 25.462 1.00 0.00 H new HETATM 42 N DPR A 3 27.488 43.451 24.212 1.00 0.00 N HETATM 43 CA DPR A 3 28.913 43.684 24.131 1.00 0.00 C HETATM 44 CB DPR A 3 29.019 45.206 24.095 1.00 0.00 C HETATM 45 CG DPR A 3 27.673 45.668 23.552 1.00 0.00 C HETATM 46 CD DPR A 3 26.695 44.656 24.141 1.00 0.00 C HETATM 47 C DPR A 3 29.630 43.185 22.881 1.00 0.00 C HETATM 48 O DPR A 3 30.766 43.560 22.586 1.00 0.00 O HETATM 0 HG3 DPR A 3 27.439 46.685 23.867 1.00 0.00 H new HETATM 0 HG2 DPR A 3 27.654 45.660 22.462 1.00 0.00 H new HETATM 0 HD3 DPR A 3 25.817 44.526 23.508 1.00 0.00 H new HETATM 0 HD2 DPR A 3 26.337 44.964 25.124 1.00 0.00 H new HETATM 0 HB3 DPR A 3 29.208 45.615 25.088 1.00 0.00 H new HETATM 0 HB2 DPR A 3 29.839 45.532 23.455 1.00 0.00 H new HETATM 0 HA DPR A 3 29.381 43.150 24.958 1.00 0.00 H new HETATM 56 N DGN A 4 29.063 42.247 22.123 1.00 0.00 N HETATM 57 CA DGN A 4 29.791 41.462 21.157 1.00 0.00 C HETATM 58 C DGN A 4 30.092 40.088 21.745 1.00 0.00 C HETATM 59 O DGN A 4 30.861 39.331 21.152 1.00 0.00 O HETATM 60 CB DGN A 4 29.081 41.455 19.804 1.00 0.00 C HETATM 61 CG DGN A 4 29.230 42.639 18.857 1.00 0.00 C HETATM 62 CD DGN A 4 28.773 43.947 19.484 1.00 0.00 C HETATM 63 OE1 DGN A 4 29.550 44.690 20.092 1.00 0.00 O HETATM 64 NE2 DGN A 4 27.500 44.306 19.398 1.00 0.00 N HETATM 0 HE22 DGN A 4 27.188 45.182 19.817 1.00 0.00 H new HETATM 0 HE21 DGN A 4 26.833 43.706 18.913 1.00 0.00 H new HETATM 0 HG3 DGN A 4 30.273 42.730 18.555 1.00 0.00 H new HETATM 0 HG2 DGN A 4 28.651 42.452 17.952 1.00 0.00 H new HETATM 0 HB3 DGN A 4 29.416 40.567 19.267 1.00 0.00 H new HETATM 0 HB2 DGN A 4 28.016 41.328 19.998 1.00 0.00 H new HETATM 0 HA DGN A 4 30.759 41.915 20.944 1.00 0.00 H new ATOM 73 N ARG A 5 29.587 39.716 22.924 1.00 0.00 N ATOM 74 CA ARG A 5 29.806 38.412 23.523 1.00 0.00 C ATOM 75 C ARG A 5 28.590 37.510 23.459 1.00 0.00 C ATOM 76 O ARG A 5 27.636 37.740 24.198 1.00 0.00 O ATOM 77 CB ARG A 5 30.287 38.669 24.953 1.00 0.00 C ATOM 78 CG ARG A 5 31.708 39.213 24.867 1.00 0.00 C ATOM 79 CD ARG A 5 32.270 39.505 26.243 1.00 0.00 C ATOM 80 NE ARG A 5 31.778 40.770 26.795 1.00 0.00 N ATOM 81 CZ ARG A 5 32.107 42.034 26.505 1.00 0.00 C ATOM 82 NH1 ARG A 5 31.685 43.085 27.217 1.00 0.00 N ATOM 83 NH2 ARG A 5 32.973 42.360 25.533 1.00 0.00 N ATOM 0 H ARG A 5 29.005 40.330 23.494 1.00 0.00 H new ATOM 0 HA ARG A 5 30.557 37.858 22.959 1.00 0.00 H new ATOM 0 HB2 ARG A 5 29.633 39.382 25.455 1.00 0.00 H new ATOM 0 HB3 ARG A 5 30.263 37.749 25.537 1.00 0.00 H new ATOM 0 HG2 ARG A 5 32.346 38.491 24.357 1.00 0.00 H new ATOM 0 HG3 ARG A 5 31.715 40.124 24.268 1.00 0.00 H new ATOM 0 HD2 ARG A 5 32.007 38.691 26.919 1.00 0.00 H new ATOM 0 HD3 ARG A 5 33.358 39.535 26.188 1.00 0.00 H new ATOM 0 HE ARG A 5 31.067 40.671 27.520 1.00 0.00 H new ATOM 0 HH11 ARG A 5 31.081 42.943 28.027 1.00 0.00 H new ATOM 0 HH12 ARG A 5 31.967 44.028 26.950 1.00 0.00 H new ATOM 0 HH21 ARG A 5 33.414 41.628 24.976 1.00 0.00 H new ATOM 0 HH22 ARG A 5 33.191 43.340 25.351 1.00 0.00 H new HETATM 97 N DGL A 6 28.625 36.602 22.472 1.00 0.00 N HETATM 98 CA DGL A 6 27.467 36.029 21.837 1.00 0.00 C HETATM 99 C DGL A 6 26.427 35.423 22.774 1.00 0.00 C HETATM 100 O DGL A 6 25.295 35.900 22.834 1.00 0.00 O HETATM 101 CB DGL A 6 26.977 36.955 20.716 1.00 0.00 C HETATM 102 CG DGL A 6 26.757 38.441 20.999 1.00 0.00 C HETATM 103 CD DGL A 6 25.972 39.071 19.867 1.00 0.00 C HETATM 104 OE1 DGL A 6 25.047 39.866 20.170 1.00 0.00 O HETATM 105 OE2 DGL A 6 26.314 38.828 18.693 1.00 0.00 O HETATM 0 HG3 DGL A 6 26.220 38.565 21.939 1.00 0.00 H new HETATM 0 HG2 DGL A 6 27.717 38.945 21.112 1.00 0.00 H new HETATM 0 HB3 DGL A 6 27.694 36.883 19.898 1.00 0.00 H new HETATM 0 HB2 DGL A 6 26.033 36.551 20.350 1.00 0.00 H new HETATM 0 HA DGL A 6 27.768 35.106 21.341 1.00 0.00 H new ATOM 112 N PRO A 7 26.815 34.516 23.675 1.00 0.00 N ATOM 113 CA PRO A 7 25.882 33.857 24.573 1.00 0.00 C ATOM 114 C PRO A 7 25.202 34.768 25.588 1.00 0.00 C ATOM 115 O PRO A 7 24.138 34.374 26.044 1.00 0.00 O ATOM 116 CB PRO A 7 26.721 32.819 25.305 1.00 0.00 C ATOM 117 CG PRO A 7 27.983 32.569 24.481 1.00 0.00 C ATOM 118 CD PRO A 7 28.142 33.958 23.884 1.00 0.00 C ATOM 0 HA PRO A 7 25.057 33.449 23.989 1.00 0.00 H new ATOM 0 HB2 PRO A 7 26.981 33.173 26.303 1.00 0.00 H new ATOM 0 HB3 PRO A 7 26.158 31.894 25.431 1.00 0.00 H new ATOM 0 HG2 PRO A 7 28.835 32.271 25.092 1.00 0.00 H new ATOM 0 HG3 PRO A 7 27.848 31.796 23.724 1.00 0.00 H new ATOM 0 HD2 PRO A 7 28.722 34.595 24.552 1.00 0.00 H new ATOM 0 HD3 PRO A 7 28.686 33.907 22.941 1.00 0.00 H new ATOM 126 N GLN A 8 25.684 35.999 25.814 1.00 0.00 N ATOM 127 CA GLN A 8 24.954 36.939 26.634 1.00 0.00 C ATOM 128 C GLN A 8 24.161 37.994 25.895 1.00 0.00 C ATOM 129 O GLN A 8 23.391 38.751 26.487 1.00 0.00 O ATOM 130 CB GLN A 8 25.980 37.675 27.503 1.00 0.00 C ATOM 131 CG GLN A 8 26.883 36.739 28.298 1.00 0.00 C ATOM 132 CD GLN A 8 28.175 37.272 28.928 1.00 0.00 C ATOM 133 OE1 GLN A 8 28.464 37.048 30.102 1.00 0.00 O ATOM 134 NE2 GLN A 8 29.028 38.013 28.232 1.00 0.00 N ATOM 0 H GLN A 8 26.565 36.351 25.440 1.00 0.00 H new ATOM 0 HA GLN A 8 24.223 36.346 27.184 1.00 0.00 H new ATOM 0 HB2 GLN A 8 26.597 38.308 26.866 1.00 0.00 H new ATOM 0 HB3 GLN A 8 25.454 38.334 28.194 1.00 0.00 H new ATOM 0 HG2 GLN A 8 26.282 36.314 29.102 1.00 0.00 H new ATOM 0 HG3 GLN A 8 27.159 35.917 27.638 1.00 0.00 H new ATOM 0 HE21 GLN A 8 28.836 38.229 27.254 1.00 0.00 H new ATOM 0 HE22 GLN A 8 29.876 38.367 28.675 1.00 0.00 H new TER 143 GLN A 8