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 X(o=0,f=-0.045) USER MOD Single : A 6 DGL OE2 : rot 176:sc= 0.96 USER MOD Single : A 8 GLN : amide:sc= 0.0515 X(o=0.052,f=0) USER MOD ----------------------------------------------------------------- HETATM 1 N DAR A 1 24.015 38.040 24.634 1.00 0.00 N HETATM 2 CA DAR A 1 23.193 38.943 23.847 1.00 0.00 C HETATM 3 CB DAR A 1 23.150 38.394 22.416 1.00 0.00 C HETATM 4 CG DAR A 1 22.287 39.243 21.483 1.00 0.00 C HETATM 5 CD DAR A 1 21.962 38.521 20.190 1.00 0.00 C HETATM 6 NE DAR A 1 23.060 38.308 19.243 1.00 0.00 N HETATM 7 CZ DAR A 1 23.219 37.311 18.364 1.00 0.00 C HETATM 8 NH1 DAR A 1 24.262 37.241 17.513 1.00 0.00 N HETATM 9 NH2 DAR A 1 22.381 36.272 18.390 1.00 0.00 N HETATM 10 C DAR A 1 23.596 40.411 23.896 1.00 0.00 C HETATM 11 O DAR A 1 22.809 41.251 23.463 1.00 0.00 O HETATM 0 HH22 DAR A 1 22.495 35.508 17.724 1.00 0.00 H new HETATM 0 HH21 DAR A 1 21.627 36.242 19.076 1.00 0.00 H new HETATM 0 HH12 DAR A 1 24.337 36.460 16.862 1.00 0.00 H new HETATM 0 HH11 DAR A 1 24.976 37.969 17.520 1.00 0.00 H new HETATM 0 HG3 DAR A 1 21.360 39.510 21.991 1.00 0.00 H new HETATM 0 HG2 DAR A 1 22.807 40.174 21.257 1.00 0.00 H new HETATM 0 HE DAR A 1 23.799 39.011 19.255 1.00 0.00 H new HETATM 0 HD3 DAR A 1 21.542 37.548 20.444 1.00 0.00 H new HETATM 0 HD2 DAR A 1 21.180 39.082 19.678 1.00 0.00 H new HETATM 0 HB3 DAR A 1 24.164 38.344 22.020 1.00 0.00 H new HETATM 0 HB2 DAR A 1 22.764 37.375 22.434 1.00 0.00 H new HETATM 0 HA DAR A 1 22.198 38.963 24.292 1.00 0.00 H new HETATM 0 H DAR A 1 24.434 37.220 24.196 1.00 0.00 H new ATOM 25 N GLN A 2 24.742 40.662 24.530 1.00 0.00 N ATOM 26 CA GLN A 2 25.304 41.974 24.817 1.00 0.00 C ATOM 27 C GLN A 2 26.814 42.084 24.638 1.00 0.00 C ATOM 28 O GLN A 2 27.559 41.189 25.026 1.00 0.00 O ATOM 29 CB GLN A 2 24.836 42.177 26.260 1.00 0.00 C ATOM 30 CG GLN A 2 23.369 42.478 26.556 1.00 0.00 C ATOM 31 CD GLN A 2 22.862 43.769 25.938 1.00 0.00 C ATOM 32 OE1 GLN A 2 23.488 44.831 25.871 1.00 0.00 O ATOM 33 NE2 GLN A 2 21.764 43.654 25.175 1.00 0.00 N ATOM 0 H GLN A 2 25.335 39.907 24.876 1.00 0.00 H new ATOM 0 HA GLN A 2 24.973 42.745 24.121 1.00 0.00 H new ATOM 0 HB2 GLN A 2 25.100 41.277 26.815 1.00 0.00 H new ATOM 0 HB3 GLN A 2 25.424 42.993 26.679 1.00 0.00 H new ATOM 0 HG2 GLN A 2 22.759 41.651 26.193 1.00 0.00 H new ATOM 0 HG3 GLN A 2 23.230 42.526 27.636 1.00 0.00 H new ATOM 0 HE21 GLN A 2 21.215 42.795 25.197 1.00 0.00 H new ATOM 0 HE22 GLN A 2 21.478 44.426 24.573 1.00 0.00 H new HETATM 42 N DPR A 3 27.294 43.206 24.115 1.00 0.00 N HETATM 43 CA DPR A 3 28.708 43.468 24.323 1.00 0.00 C HETATM 44 CB DPR A 3 28.820 44.951 24.017 1.00 0.00 C HETATM 45 CG DPR A 3 27.441 45.508 24.385 1.00 0.00 C HETATM 46 CD DPR A 3 26.540 44.414 23.805 1.00 0.00 C HETATM 47 C DPR A 3 29.714 42.695 23.482 1.00 0.00 C HETATM 48 O DPR A 3 30.849 42.525 23.913 1.00 0.00 O HETATM 0 HG3 DPR A 3 27.314 45.624 25.461 1.00 0.00 H new HETATM 0 HG2 DPR A 3 27.253 46.483 23.935 1.00 0.00 H new HETATM 0 HD3 DPR A 3 26.388 44.536 22.733 1.00 0.00 H new HETATM 0 HD2 DPR A 3 25.553 44.410 24.268 1.00 0.00 H new HETATM 0 HB3 DPR A 3 29.610 45.421 24.602 1.00 0.00 H new HETATM 0 HB2 DPR A 3 29.054 45.126 22.967 1.00 0.00 H new HETATM 0 HA DPR A 3 28.975 43.144 25.329 1.00 0.00 H new HETATM 56 N DGN A 4 29.273 42.122 22.350 1.00 0.00 N HETATM 57 CA DGN A 4 30.178 41.527 21.388 1.00 0.00 C HETATM 58 C DGN A 4 30.459 40.083 21.771 1.00 0.00 C HETATM 59 O DGN A 4 31.379 39.452 21.261 1.00 0.00 O HETATM 60 CB DGN A 4 29.469 41.496 20.030 1.00 0.00 C HETATM 61 CG DGN A 4 29.560 42.809 19.264 1.00 0.00 C HETATM 62 CD DGN A 4 28.916 43.969 20.000 1.00 0.00 C HETATM 63 OE1 DGN A 4 29.508 44.981 20.341 1.00 0.00 O HETATM 64 NE2 DGN A 4 27.592 43.991 20.234 1.00 0.00 N HETATM 0 HE22 DGN A 4 27.175 44.778 20.730 1.00 0.00 H new HETATM 0 HE21 DGN A 4 27.005 43.220 19.915 1.00 0.00 H new HETATM 0 HG3 DGN A 4 30.608 43.042 19.076 1.00 0.00 H new HETATM 0 HG2 DGN A 4 29.080 42.691 18.292 1.00 0.00 H new HETATM 0 HB3 DGN A 4 29.900 40.700 19.423 1.00 0.00 H new HETATM 0 HB2 DGN A 4 28.419 41.247 20.183 1.00 0.00 H new HETATM 0 HA DGN A 4 31.104 42.101 21.357 1.00 0.00 H new ATOM 73 N ARG A 5 29.749 39.549 22.765 1.00 0.00 N ATOM 74 CA ARG A 5 29.847 38.221 23.345 1.00 0.00 C ATOM 75 C ARG A 5 28.484 37.599 23.080 1.00 0.00 C ATOM 76 O ARG A 5 27.493 37.892 23.750 1.00 0.00 O ATOM 77 CB ARG A 5 30.405 38.210 24.771 1.00 0.00 C ATOM 78 CG ARG A 5 31.926 38.361 24.764 1.00 0.00 C ATOM 79 CD ARG A 5 32.405 38.156 26.195 1.00 0.00 C ATOM 80 NE ARG A 5 32.004 39.156 27.184 1.00 0.00 N ATOM 81 CZ ARG A 5 32.386 39.209 28.464 1.00 0.00 C ATOM 82 NH1 ARG A 5 32.009 40.210 29.277 1.00 0.00 N ATOM 83 NH2 ARG A 5 33.300 38.336 28.918 1.00 0.00 N ATOM 0 H ARG A 5 29.021 40.095 23.225 1.00 0.00 H new ATOM 0 HA ARG A 5 30.608 37.587 22.890 1.00 0.00 H new ATOM 0 HB2 ARG A 5 29.958 39.020 25.347 1.00 0.00 H new ATOM 0 HB3 ARG A 5 30.131 37.278 25.266 1.00 0.00 H new ATOM 0 HG2 ARG A 5 32.382 37.630 24.097 1.00 0.00 H new ATOM 0 HG3 ARG A 5 32.213 39.347 24.400 1.00 0.00 H new ATOM 0 HD2 ARG A 5 32.049 37.183 26.534 1.00 0.00 H new ATOM 0 HD3 ARG A 5 33.494 38.110 26.183 1.00 0.00 H new ATOM 0 HE ARG A 5 31.368 39.887 26.865 1.00 0.00 H new ATOM 0 HH11 ARG A 5 31.414 40.959 28.922 1.00 0.00 H new ATOM 0 HH12 ARG A 5 32.318 40.221 30.249 1.00 0.00 H new ATOM 0 HH21 ARG A 5 33.697 37.639 28.288 1.00 0.00 H new ATOM 0 HH22 ARG A 5 33.597 38.370 29.893 1.00 0.00 H new HETATM 97 N DGL A 6 28.398 36.656 22.151 1.00 0.00 N HETATM 98 CA DGL A 6 27.175 36.042 21.676 1.00 0.00 C HETATM 99 C DGL A 6 26.218 35.561 22.766 1.00 0.00 C HETATM 100 O DGL A 6 25.036 35.871 22.753 1.00 0.00 O HETATM 101 CB DGL A 6 26.581 36.928 20.589 1.00 0.00 C HETATM 102 CG DGL A 6 26.874 38.430 20.555 1.00 0.00 C HETATM 103 CD DGL A 6 26.193 39.197 19.438 1.00 0.00 C HETATM 104 OE1 DGL A 6 26.738 39.129 18.313 1.00 0.00 O HETATM 105 OE2 DGL A 6 25.194 39.918 19.635 1.00 0.00 O HETATM 0 HG3 DGL A 6 26.572 38.864 21.508 1.00 0.00 H new HETATM 0 HG2 DGL A 6 27.951 38.572 20.467 1.00 0.00 H new HETATM 0 HE2 DGL A 6 24.952 40.376 18.803 1.00 0.00 H new HETATM 0 HB3 DGL A 6 26.901 36.518 19.631 1.00 0.00 H new HETATM 0 HB2 DGL A 6 25.498 36.814 20.639 1.00 0.00 H new HETATM 0 HA DGL A 6 27.414 35.081 21.221 1.00 0.00 H new ATOM 112 N PRO A 7 26.708 34.683 23.645 1.00 0.00 N ATOM 113 CA PRO A 7 25.883 34.103 24.685 1.00 0.00 C ATOM 114 C PRO A 7 25.357 35.113 25.695 1.00 0.00 C ATOM 115 O PRO A 7 24.303 34.863 26.265 1.00 0.00 O ATOM 116 CB PRO A 7 26.697 32.949 25.257 1.00 0.00 C ATOM 117 CG PRO A 7 27.722 32.600 24.180 1.00 0.00 C ATOM 118 CD PRO A 7 27.982 33.997 23.614 1.00 0.00 C ATOM 0 HA PRO A 7 24.942 33.723 24.287 1.00 0.00 H new ATOM 0 HB2 PRO A 7 27.187 33.237 26.187 1.00 0.00 H new ATOM 0 HB3 PRO A 7 26.060 32.094 25.484 1.00 0.00 H new ATOM 0 HG2 PRO A 7 28.621 32.141 24.591 1.00 0.00 H new ATOM 0 HG3 PRO A 7 27.326 31.913 23.432 1.00 0.00 H new ATOM 0 HD2 PRO A 7 28.725 34.527 24.209 1.00 0.00 H new ATOM 0 HD3 PRO A 7 28.370 33.940 22.597 1.00 0.00 H new ATOM 126 N GLN A 8 25.985 36.285 25.837 1.00 0.00 N ATOM 127 CA GLN A 8 25.382 37.333 26.639 1.00 0.00 C ATOM 128 C GLN A 8 24.230 38.061 25.953 1.00 0.00 C ATOM 129 O GLN A 8 23.379 38.676 26.588 1.00 0.00 O ATOM 130 CB GLN A 8 26.409 38.386 27.052 1.00 0.00 C ATOM 131 CG GLN A 8 27.748 37.921 27.605 1.00 0.00 C ATOM 132 CD GLN A 8 28.486 39.093 28.230 1.00 0.00 C ATOM 133 OE1 GLN A 8 28.736 39.130 29.431 1.00 0.00 O ATOM 134 NE2 GLN A 8 28.837 40.105 27.434 1.00 0.00 N ATOM 0 H GLN A 8 26.884 36.520 25.417 1.00 0.00 H new ATOM 0 HA GLN A 8 24.987 36.806 27.508 1.00 0.00 H new ATOM 0 HB2 GLN A 8 26.610 39.012 26.182 1.00 0.00 H new ATOM 0 HB3 GLN A 8 25.944 39.024 27.803 1.00 0.00 H new ATOM 0 HG2 GLN A 8 27.592 37.140 28.349 1.00 0.00 H new ATOM 0 HG3 GLN A 8 28.349 37.486 26.807 1.00 0.00 H new ATOM 0 HE21 GLN A 8 28.626 40.067 26.437 1.00 0.00 H new ATOM 0 HE22 GLN A 8 29.317 40.917 27.823 1.00 0.00 H new TER 143 GLN A 8