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 X(o=0,f=-0.36) USER MOD Single : A 6 DGL OE2 : rot -130:sc= 0.731 USER MOD Single : A 8 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- HETATM 1 N DAR A 1 23.894 38.254 24.596 1.00 0.00 N HETATM 2 CA DAR A 1 22.994 39.189 23.956 1.00 0.00 C HETATM 3 CB DAR A 1 22.866 38.825 22.488 1.00 0.00 C HETATM 4 CG DAR A 1 21.633 39.508 21.909 1.00 0.00 C HETATM 5 CD DAR A 1 21.312 38.938 20.532 1.00 0.00 C HETATM 6 NE DAR A 1 22.379 39.100 19.544 1.00 0.00 N HETATM 7 CZ DAR A 1 22.326 38.675 18.274 1.00 0.00 C HETATM 8 NH1 DAR A 1 23.457 38.548 17.571 1.00 0.00 N HETATM 9 NH2 DAR A 1 21.170 38.469 17.641 1.00 0.00 N HETATM 10 C DAR A 1 23.441 40.646 24.091 1.00 0.00 C HETATM 11 O DAR A 1 22.638 41.577 24.048 1.00 0.00 O HETATM 0 HH22 DAR A 1 21.169 38.145 16.674 1.00 0.00 H new HETATM 0 HH21 DAR A 1 20.287 38.635 18.124 1.00 0.00 H new HETATM 0 HH12 DAR A 1 23.423 38.225 16.604 1.00 0.00 H new HETATM 0 HH11 DAR A 1 24.353 38.774 18.002 1.00 0.00 H new HETATM 0 HG3 DAR A 1 20.783 39.366 22.576 1.00 0.00 H new HETATM 0 HG2 DAR A 1 21.804 40.582 21.835 1.00 0.00 H new HETATM 0 HE DAR A 1 23.230 39.574 19.846 1.00 0.00 H new HETATM 0 HD3 DAR A 1 21.088 37.876 20.635 1.00 0.00 H new HETATM 0 HD2 DAR A 1 20.409 39.419 20.155 1.00 0.00 H new HETATM 0 HB3 DAR A 1 23.758 39.136 21.945 1.00 0.00 H new HETATM 0 HB2 DAR A 1 22.785 37.744 22.375 1.00 0.00 H new HETATM 0 HA DAR A 1 22.032 39.112 24.462 1.00 0.00 H new HETATM 0 H DAR A 1 24.321 37.504 24.052 1.00 0.00 H new ATOM 25 N GLN A 2 24.704 40.901 24.434 1.00 0.00 N ATOM 26 CA GLN A 2 25.237 42.108 25.024 1.00 0.00 C ATOM 27 C GLN A 2 26.722 42.188 24.687 1.00 0.00 C ATOM 28 O GLN A 2 27.386 41.158 24.739 1.00 0.00 O ATOM 29 CB GLN A 2 25.011 42.134 26.526 1.00 0.00 C ATOM 30 CG GLN A 2 23.629 41.901 27.134 1.00 0.00 C ATOM 31 CD GLN A 2 22.598 43.003 26.888 1.00 0.00 C ATOM 32 OE1 GLN A 2 22.909 44.133 26.530 1.00 0.00 O ATOM 33 NE2 GLN A 2 21.294 42.764 27.070 1.00 0.00 N ATOM 0 H GLN A 2 25.434 40.203 24.290 1.00 0.00 H new ATOM 0 HA GLN A 2 24.719 42.976 24.616 1.00 0.00 H new ATOM 0 HB2 GLN A 2 25.676 41.387 26.958 1.00 0.00 H new ATOM 0 HB3 GLN A 2 25.352 43.107 26.880 1.00 0.00 H new ATOM 0 HG2 GLN A 2 23.233 40.965 26.740 1.00 0.00 H new ATOM 0 HG3 GLN A 2 23.744 41.771 28.210 1.00 0.00 H new ATOM 0 HE21 GLN A 2 20.982 41.840 27.368 1.00 0.00 H new ATOM 0 HE22 GLN A 2 20.612 43.506 26.911 1.00 0.00 H new HETATM 42 N DPR A 3 27.293 43.313 24.253 1.00 0.00 N HETATM 43 CA DPR A 3 28.719 43.540 24.318 1.00 0.00 C HETATM 44 CB DPR A 3 28.907 44.965 23.825 1.00 0.00 C HETATM 45 CG DPR A 3 27.585 45.707 23.938 1.00 0.00 C HETATM 46 CD DPR A 3 26.588 44.554 23.962 1.00 0.00 C HETATM 47 C DPR A 3 29.628 42.685 23.441 1.00 0.00 C HETATM 48 O DPR A 3 30.804 42.466 23.736 1.00 0.00 O HETATM 0 HG3 DPR A 3 27.532 46.314 24.842 1.00 0.00 H new HETATM 0 HG2 DPR A 3 27.417 46.376 23.094 1.00 0.00 H new HETATM 0 HD3 DPR A 3 26.078 44.479 23.002 1.00 0.00 H new HETATM 0 HD2 DPR A 3 25.822 44.736 24.716 1.00 0.00 H new HETATM 0 HB3 DPR A 3 29.673 45.469 24.414 1.00 0.00 H new HETATM 0 HB2 DPR A 3 29.250 44.963 22.790 1.00 0.00 H new HETATM 0 HA DPR A 3 29.008 43.301 25.341 1.00 0.00 H new HETATM 56 N DGN A 4 29.182 42.112 22.329 1.00 0.00 N HETATM 57 CA DGN A 4 29.873 41.365 21.294 1.00 0.00 C HETATM 58 C DGN A 4 30.277 39.956 21.710 1.00 0.00 C HETATM 59 O DGN A 4 30.826 39.307 20.818 1.00 0.00 O HETATM 60 CB DGN A 4 29.040 41.378 20.014 1.00 0.00 C HETATM 61 CG DGN A 4 29.027 42.704 19.265 1.00 0.00 C HETATM 62 CD DGN A 4 27.917 43.641 19.723 1.00 0.00 C HETATM 63 OE1 DGN A 4 28.119 44.500 20.580 1.00 0.00 O HETATM 64 NE2 DGN A 4 26.688 43.557 19.211 1.00 0.00 N HETATM 0 HE22 DGN A 4 25.958 44.193 19.531 1.00 0.00 H new HETATM 0 HE21 DGN A 4 26.479 42.856 18.500 1.00 0.00 H new HETATM 0 HG3 DGN A 4 29.989 43.199 19.398 1.00 0.00 H new HETATM 0 HG2 DGN A 4 28.913 42.510 18.198 1.00 0.00 H new HETATM 0 HB3 DGN A 4 29.418 40.604 19.345 1.00 0.00 H new HETATM 0 HB2 DGN A 4 28.014 41.110 20.264 1.00 0.00 H new HETATM 0 HA DGN A 4 30.822 41.869 21.108 1.00 0.00 H new ATOM 73 N ARG A 5 29.946 39.458 22.899 1.00 0.00 N ATOM 74 CA ARG A 5 30.183 38.086 23.317 1.00 0.00 C ATOM 75 C ARG A 5 28.865 37.315 23.202 1.00 0.00 C ATOM 76 O ARG A 5 27.979 37.466 24.043 1.00 0.00 O ATOM 77 CB ARG A 5 30.671 38.100 24.761 1.00 0.00 C ATOM 78 CG ARG A 5 32.039 38.758 24.824 1.00 0.00 C ATOM 79 CD ARG A 5 32.646 38.721 26.226 1.00 0.00 C ATOM 80 NE ARG A 5 34.025 39.232 26.222 1.00 0.00 N ATOM 81 CZ ARG A 5 34.675 39.592 27.346 1.00 0.00 C ATOM 82 NH1 ARG A 5 35.883 40.161 27.351 1.00 0.00 N ATOM 83 NH2 ARG A 5 34.178 39.366 28.568 1.00 0.00 N ATOM 0 H ARG A 5 29.491 40.020 23.619 1.00 0.00 H new ATOM 0 HA ARG A 5 30.935 37.605 22.692 1.00 0.00 H new ATOM 0 HB2 ARG A 5 29.965 38.642 25.390 1.00 0.00 H new ATOM 0 HB3 ARG A 5 30.726 37.082 25.148 1.00 0.00 H new ATOM 0 HG2 ARG A 5 32.711 38.257 24.128 1.00 0.00 H new ATOM 0 HG3 ARG A 5 31.955 39.794 24.496 1.00 0.00 H new ATOM 0 HD2 ARG A 5 32.036 39.317 26.905 1.00 0.00 H new ATOM 0 HD3 ARG A 5 32.635 37.698 26.603 1.00 0.00 H new ATOM 0 HE ARG A 5 34.511 39.318 25.329 1.00 0.00 H new ATOM 0 HH11 ARG A 5 36.364 40.345 26.470 1.00 0.00 H new ATOM 0 HH12 ARG A 5 36.325 40.412 28.235 1.00 0.00 H new ATOM 0 HH21 ARG A 5 33.274 38.905 28.674 1.00 0.00 H new ATOM 0 HH22 ARG A 5 34.703 39.655 29.393 1.00 0.00 H new HETATM 97 N DGL A 6 28.781 36.485 22.169 1.00 0.00 N HETATM 98 CA DGL A 6 27.553 35.912 21.656 1.00 0.00 C HETATM 99 C DGL A 6 26.572 35.457 22.728 1.00 0.00 C HETATM 100 O DGL A 6 25.398 35.800 22.602 1.00 0.00 O HETATM 101 CB DGL A 6 27.051 36.783 20.518 1.00 0.00 C HETATM 102 CG DGL A 6 26.745 38.230 20.911 1.00 0.00 C HETATM 103 CD DGL A 6 25.933 38.965 19.855 1.00 0.00 C HETATM 104 OE1 DGL A 6 25.191 39.944 20.090 1.00 0.00 O HETATM 105 OE2 DGL A 6 26.105 38.593 18.672 1.00 0.00 O HETATM 0 HG3 DGL A 6 26.199 38.238 21.854 1.00 0.00 H new HETATM 0 HG2 DGL A 6 27.681 38.762 21.080 1.00 0.00 H new HETATM 0 HE2 DGL A 6 26.278 39.374 18.105 1.00 0.00 H new HETATM 0 HB3 DGL A 6 27.797 36.786 19.724 1.00 0.00 H new HETATM 0 HB2 DGL A 6 26.148 36.334 20.105 1.00 0.00 H new HETATM 0 HA DGL A 6 27.738 34.936 21.207 1.00 0.00 H new HETATM 0 H2 DGL A 6 29.497 36.817 21.523 1.00 0.00 H new ATOM 112 N PRO A 7 26.894 34.584 23.684 1.00 0.00 N ATOM 113 CA PRO A 7 25.974 34.073 24.671 1.00 0.00 C ATOM 114 C PRO A 7 25.240 35.042 25.584 1.00 0.00 C ATOM 115 O PRO A 7 24.276 34.648 26.230 1.00 0.00 O ATOM 116 CB PRO A 7 26.832 33.135 25.518 1.00 0.00 C ATOM 117 CG PRO A 7 27.932 32.676 24.580 1.00 0.00 C ATOM 118 CD PRO A 7 28.204 33.966 23.813 1.00 0.00 C ATOM 0 HA PRO A 7 25.140 33.634 24.123 1.00 0.00 H new ATOM 0 HB2 PRO A 7 27.241 33.648 26.388 1.00 0.00 H new ATOM 0 HB3 PRO A 7 26.250 32.292 25.890 1.00 0.00 H new ATOM 0 HG2 PRO A 7 28.812 32.320 25.116 1.00 0.00 H new ATOM 0 HG3 PRO A 7 27.608 31.866 23.926 1.00 0.00 H new ATOM 0 HD2 PRO A 7 28.898 34.611 24.352 1.00 0.00 H new ATOM 0 HD3 PRO A 7 28.648 33.764 22.838 1.00 0.00 H new ATOM 126 N GLN A 8 25.730 36.275 25.683 1.00 0.00 N ATOM 127 CA GLN A 8 25.137 37.336 26.484 1.00 0.00 C ATOM 128 C GLN A 8 23.871 37.918 25.890 1.00 0.00 C ATOM 129 O GLN A 8 22.948 38.202 26.649 1.00 0.00 O ATOM 130 CB GLN A 8 26.182 38.368 26.886 1.00 0.00 C ATOM 131 CG GLN A 8 27.522 37.831 27.360 1.00 0.00 C ATOM 132 CD GLN A 8 28.247 38.943 28.100 1.00 0.00 C ATOM 133 OE1 GLN A 8 28.316 38.915 29.328 1.00 0.00 O ATOM 134 NE2 GLN A 8 28.728 40.004 27.450 1.00 0.00 N ATOM 0 H GLN A 8 26.575 36.569 25.193 1.00 0.00 H new ATOM 0 HA GLN A 8 24.785 36.881 27.410 1.00 0.00 H new ATOM 0 HB2 GLN A 8 26.360 39.023 26.033 1.00 0.00 H new ATOM 0 HB3 GLN A 8 25.763 38.986 27.680 1.00 0.00 H new ATOM 0 HG2 GLN A 8 27.377 36.971 28.014 1.00 0.00 H new ATOM 0 HG3 GLN A 8 28.116 37.489 26.512 1.00 0.00 H new ATOM 0 HE21 GLN A 8 28.679 40.044 26.432 1.00 0.00 H new ATOM 0 HE22 GLN A 8 29.145 40.775 27.971 1.00 0.00 H new TER 143 GLN A 8