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= -0.154 K(o=-0.15,f=-3!) USER MOD Single : A 8 GLN : amide:sc= -0.0508 X(o=-0.051,f=-0.22) USER MOD ----------------------------------------------------------------- HETATM 1 N DAR A 1 24.070 38.091 24.722 1.00 0.00 N HETATM 2 CA DAR A 1 23.318 39.131 24.052 1.00 0.00 C HETATM 3 CB DAR A 1 23.136 38.629 22.629 1.00 0.00 C HETATM 4 CG DAR A 1 22.070 39.504 21.964 1.00 0.00 C HETATM 5 CD DAR A 1 21.697 38.895 20.614 1.00 0.00 C HETATM 6 NE DAR A 1 22.677 39.026 19.542 1.00 0.00 N HETATM 7 CZ DAR A 1 22.589 38.719 18.237 1.00 0.00 C HETATM 8 NH1 DAR A 1 23.682 38.709 17.462 1.00 0.00 N HETATM 9 NH2 DAR A 1 21.391 38.370 17.751 1.00 0.00 N HETATM 10 C DAR A 1 23.897 40.544 24.109 1.00 0.00 C HETATM 11 O DAR A 1 23.169 41.503 23.904 1.00 0.00 O HETATM 0 HH22 DAR A 1 21.291 38.131 16.764 1.00 0.00 H new HETATM 0 HH21 DAR A 1 20.579 38.343 18.367 1.00 0.00 H new HETATM 0 HH12 DAR A 1 23.603 38.474 16.472 1.00 0.00 H new HETATM 0 HH11 DAR A 1 24.593 38.936 17.862 1.00 0.00 H new HETATM 0 HG3 DAR A 1 21.189 39.574 22.602 1.00 0.00 H new HETATM 0 HG2 DAR A 1 22.446 40.518 21.828 1.00 0.00 H new HETATM 0 HE DAR A 1 23.575 39.414 19.830 1.00 0.00 H new HETATM 0 HD3 DAR A 1 21.496 37.834 20.763 1.00 0.00 H new HETATM 0 HD2 DAR A 1 20.765 39.352 20.281 1.00 0.00 H new HETATM 0 HB3 DAR A 1 24.076 38.686 22.080 1.00 0.00 H new HETATM 0 HB2 DAR A 1 22.829 37.583 22.628 1.00 0.00 H new HETATM 0 HA DAR A 1 22.376 39.281 24.580 1.00 0.00 H new HETATM 0 H DAR A 1 24.348 37.253 24.211 1.00 0.00 H new ATOM 25 N GLN A 2 25.174 40.687 24.478 1.00 0.00 N ATOM 26 CA GLN A 2 25.648 41.970 24.939 1.00 0.00 C ATOM 27 C GLN A 2 27.060 42.194 24.409 1.00 0.00 C ATOM 28 O GLN A 2 27.835 41.238 24.421 1.00 0.00 O ATOM 29 CB GLN A 2 25.750 42.158 26.454 1.00 0.00 C ATOM 30 CG GLN A 2 24.477 41.943 27.267 1.00 0.00 C ATOM 31 CD GLN A 2 23.481 43.074 27.101 1.00 0.00 C ATOM 32 OE1 GLN A 2 23.434 43.841 26.144 1.00 0.00 O ATOM 33 NE2 GLN A 2 22.584 43.351 28.053 1.00 0.00 N ATOM 0 H GLN A 2 25.873 39.944 24.463 1.00 0.00 H new ATOM 0 HA GLN A 2 24.897 42.670 24.574 1.00 0.00 H new ATOM 0 HB2 GLN A 2 26.511 41.474 26.830 1.00 0.00 H new ATOM 0 HB3 GLN A 2 26.108 43.170 26.646 1.00 0.00 H new ATOM 0 HG2 GLN A 2 24.011 41.006 26.964 1.00 0.00 H new ATOM 0 HG3 GLN A 2 24.736 41.844 28.321 1.00 0.00 H new ATOM 0 HE21 GLN A 2 22.537 42.774 28.893 1.00 0.00 H new ATOM 0 HE22 GLN A 2 21.946 44.139 27.939 1.00 0.00 H new HETATM 42 N DPR A 3 27.422 43.453 24.158 1.00 0.00 N HETATM 43 CA DPR A 3 28.768 43.959 24.006 1.00 0.00 C HETATM 44 CB DPR A 3 28.722 45.409 23.525 1.00 0.00 C HETATM 45 CG DPR A 3 27.471 45.841 24.291 1.00 0.00 C HETATM 46 CD DPR A 3 26.554 44.617 24.225 1.00 0.00 C HETATM 47 C DPR A 3 29.694 43.197 23.072 1.00 0.00 C HETATM 48 O DPR A 3 30.899 43.395 23.203 1.00 0.00 O HETATM 0 HG3 DPR A 3 27.706 46.108 25.321 1.00 0.00 H new HETATM 0 HG2 DPR A 3 27.005 46.714 23.834 1.00 0.00 H new HETATM 0 HD3 DPR A 3 25.904 44.666 23.352 1.00 0.00 H new HETATM 0 HD2 DPR A 3 25.908 44.569 25.101 1.00 0.00 H new HETATM 0 HB3 DPR A 3 29.609 45.978 23.802 1.00 0.00 H new HETATM 0 HB2 DPR A 3 28.612 45.496 22.444 1.00 0.00 H new HETATM 0 HA DPR A 3 29.193 43.841 25.003 1.00 0.00 H new HETATM 56 N DGN A 4 29.211 42.453 22.068 1.00 0.00 N HETATM 57 CA DGN A 4 30.004 41.568 21.238 1.00 0.00 C HETATM 58 C DGN A 4 30.195 40.131 21.716 1.00 0.00 C HETATM 59 O DGN A 4 30.924 39.362 21.094 1.00 0.00 O HETATM 60 CB DGN A 4 29.612 41.573 19.767 1.00 0.00 C HETATM 61 CG DGN A 4 29.872 42.949 19.147 1.00 0.00 C HETATM 62 CD DGN A 4 28.847 43.980 19.580 1.00 0.00 C HETATM 63 OE1 DGN A 4 29.209 44.973 20.208 1.00 0.00 O HETATM 64 NE2 DGN A 4 27.558 43.831 19.281 1.00 0.00 N HETATM 0 HE22 DGN A 4 26.881 44.533 19.579 1.00 0.00 H new HETATM 0 HE21 DGN A 4 27.248 43.015 18.754 1.00 0.00 H new HETATM 0 HG3 DGN A 4 30.868 43.290 19.430 1.00 0.00 H new HETATM 0 HG2 DGN A 4 29.861 42.863 18.060 1.00 0.00 H new HETATM 0 HB3 DGN A 4 30.180 40.813 19.231 1.00 0.00 H new HETATM 0 HB2 DGN A 4 28.558 41.315 19.665 1.00 0.00 H new HETATM 0 HA DGN A 4 30.980 42.039 21.354 1.00 0.00 H new ATOM 73 N ARG A 5 29.689 39.754 22.903 1.00 0.00 N ATOM 74 CA ARG A 5 29.883 38.415 23.403 1.00 0.00 C ATOM 75 C ARG A 5 28.652 37.517 23.365 1.00 0.00 C ATOM 76 O ARG A 5 27.684 37.715 24.112 1.00 0.00 O ATOM 77 CB ARG A 5 30.237 38.421 24.890 1.00 0.00 C ATOM 78 CG ARG A 5 31.681 38.769 25.239 1.00 0.00 C ATOM 79 CD ARG A 5 32.793 37.930 24.620 1.00 0.00 C ATOM 80 NE ARG A 5 33.110 38.411 23.272 1.00 0.00 N ATOM 81 CZ ARG A 5 33.478 37.645 22.241 1.00 0.00 C ATOM 82 NH1 ARG A 5 33.709 38.168 21.033 1.00 0.00 N ATOM 83 NH2 ARG A 5 33.677 36.318 22.369 1.00 0.00 N ATOM 0 H ARG A 5 29.149 40.364 23.517 1.00 0.00 H new ATOM 0 HA ARG A 5 30.664 38.038 22.742 1.00 0.00 H new ATOM 0 HB2 ARG A 5 29.582 39.131 25.395 1.00 0.00 H new ATOM 0 HB3 ARG A 5 30.014 37.436 25.299 1.00 0.00 H new ATOM 0 HG2 ARG A 5 31.851 39.808 24.956 1.00 0.00 H new ATOM 0 HG3 ARG A 5 31.785 38.712 26.323 1.00 0.00 H new ATOM 0 HD2 ARG A 5 33.683 37.976 25.247 1.00 0.00 H new ATOM 0 HD3 ARG A 5 32.487 36.885 24.577 1.00 0.00 H new ATOM 0 HE ARG A 5 33.044 39.415 23.107 1.00 0.00 H new ATOM 0 HH11 ARG A 5 33.605 39.172 20.883 1.00 0.00 H new ATOM 0 HH12 ARG A 5 33.989 37.564 20.261 1.00 0.00 H new ATOM 0 HH21 ARG A 5 33.547 35.868 23.275 1.00 0.00 H new ATOM 0 HH22 ARG A 5 33.958 35.764 21.560 1.00 0.00 H new HETATM 97 N DGL A 6 28.652 36.561 22.436 1.00 0.00 N HETATM 98 CA DGL A 6 27.502 35.908 21.841 1.00 0.00 C HETATM 99 C DGL A 6 26.473 35.432 22.857 1.00 0.00 C HETATM 100 O DGL A 6 25.307 35.826 22.721 1.00 0.00 O HETATM 101 CB DGL A 6 27.000 36.757 20.674 1.00 0.00 C HETATM 102 CG DGL A 6 26.895 38.260 20.907 1.00 0.00 C HETATM 103 CD DGL A 6 26.000 38.908 19.859 1.00 0.00 C HETATM 104 OE1 DGL A 6 25.295 39.923 20.051 1.00 0.00 O HETATM 105 OE2 DGL A 6 25.963 38.393 18.726 1.00 0.00 O HETATM 0 HG3 DGL A 6 26.494 38.451 21.902 1.00 0.00 H new HETATM 0 HG2 DGL A 6 27.888 38.708 20.871 1.00 0.00 H new HETATM 0 HB3 DGL A 6 27.663 36.591 19.825 1.00 0.00 H new HETATM 0 HB2 DGL A 6 26.015 36.389 20.386 1.00 0.00 H new HETATM 0 HA DGL A 6 27.794 34.951 21.408 1.00 0.00 H new ATOM 112 N PRO A 7 26.769 34.580 23.837 1.00 0.00 N ATOM 113 CA PRO A 7 25.745 33.829 24.544 1.00 0.00 C ATOM 114 C PRO A 7 24.958 34.712 25.504 1.00 0.00 C ATOM 115 O PRO A 7 23.955 34.256 26.037 1.00 0.00 O ATOM 116 CB PRO A 7 26.464 32.652 25.184 1.00 0.00 C ATOM 117 CG PRO A 7 27.878 32.635 24.637 1.00 0.00 C ATOM 118 CD PRO A 7 28.075 34.089 24.206 1.00 0.00 C ATOM 0 HA PRO A 7 24.968 33.450 23.880 1.00 0.00 H new ATOM 0 HB2 PRO A 7 26.473 32.752 26.269 1.00 0.00 H new ATOM 0 HB3 PRO A 7 25.952 31.718 24.954 1.00 0.00 H new ATOM 0 HG2 PRO A 7 28.603 32.332 25.392 1.00 0.00 H new ATOM 0 HG3 PRO A 7 27.983 31.944 23.800 1.00 0.00 H new ATOM 0 HD2 PRO A 7 28.499 34.681 25.017 1.00 0.00 H new ATOM 0 HD3 PRO A 7 28.767 34.156 23.367 1.00 0.00 H new ATOM 126 N GLN A 8 25.426 35.945 25.730 1.00 0.00 N ATOM 127 CA GLN A 8 24.804 36.830 26.697 1.00 0.00 C ATOM 128 C GLN A 8 23.944 37.895 26.031 1.00 0.00 C ATOM 129 O GLN A 8 23.128 38.502 26.720 1.00 0.00 O ATOM 130 CB GLN A 8 25.857 37.462 27.604 1.00 0.00 C ATOM 131 CG GLN A 8 26.618 36.585 28.584 1.00 0.00 C ATOM 132 CD GLN A 8 27.708 35.750 27.932 1.00 0.00 C ATOM 133 OE1 GLN A 8 27.631 34.535 27.740 1.00 0.00 O ATOM 134 NE2 GLN A 8 28.777 36.443 27.530 1.00 0.00 N ATOM 0 H GLN A 8 26.234 36.344 25.252 1.00 0.00 H new ATOM 0 HA GLN A 8 24.138 36.224 27.311 1.00 0.00 H new ATOM 0 HB2 GLN A 8 26.591 37.950 26.963 1.00 0.00 H new ATOM 0 HB3 GLN A 8 25.365 38.246 28.180 1.00 0.00 H new ATOM 0 HG2 GLN A 8 27.065 37.216 29.352 1.00 0.00 H new ATOM 0 HG3 GLN A 8 25.915 35.921 29.087 1.00 0.00 H new ATOM 0 HE21 GLN A 8 28.825 37.448 27.696 1.00 0.00 H new ATOM 0 HE22 GLN A 8 29.545 35.967 27.057 1.00 0.00 H new TER 143 GLN A 8