USER MOD reduce.3.24.130724 H: found=0, std=0, add=58, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 58 hydrogens (28 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 ASP H2 : A 1 ASP N : A 8 DGN C :(NH2R) USER MOD NoAdj-H: A 5 DPR H : A 5 DPR N : A 4 THR C :(H bumps) USER MOD NoAdj-H: A 6 DAR H2 : A 6 DAR N : A 5 DPR C :(H bumps) USER MOD NoAdj-H: A 8 DGN H2 : A 8 DGN N : A 7 GLN C :(H bumps) USER MOD NoAdj-H: A 8 DGN H : A 8 DGN N : A 7 GLN C :(H bumps) USER MOD Single : A 1 ASP N :NH3+ -138:sc=0.000207 (180deg=-0.239) USER MOD Single : A 4 THR OG1 : rot 63:sc= 1.23 USER MOD Single : A 7 GLN : amide:sc= 0.811 K(o=0.81,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 36.815 20.501 23.104 1.00 0.00 N ATOM 2 CA ASP A 1 36.434 21.664 23.881 1.00 0.00 C ATOM 3 C ASP A 1 35.875 22.829 23.082 1.00 0.00 C ATOM 4 O ASP A 1 35.329 23.812 23.582 1.00 0.00 O ATOM 5 CB ASP A 1 37.595 22.197 24.710 1.00 0.00 C ATOM 6 CG ASP A 1 38.527 21.118 25.252 1.00 0.00 C ATOM 7 OD1 ASP A 1 38.439 20.829 26.464 1.00 0.00 O ATOM 8 OD2 ASP A 1 39.350 20.581 24.479 1.00 0.00 O1- ATOM 0 H1 ASP A 1 36.507 19.638 23.596 1.00 0.00 H new ATOM 0 H3 ASP A 1 37.849 20.483 22.989 1.00 0.00 H new ATOM 0 HA ASP A 1 35.632 21.280 24.512 1.00 0.00 H new ATOM 0 HB2 ASP A 1 38.175 22.888 24.099 1.00 0.00 H new ATOM 0 HB3 ASP A 1 37.196 22.770 25.547 1.00 0.00 H new ATOM 13 N ASP A 2 36.138 22.758 21.776 1.00 0.00 N ATOM 14 CA ASP A 2 35.932 23.846 20.845 1.00 0.00 C ATOM 15 C ASP A 2 35.004 23.402 19.720 1.00 0.00 C ATOM 16 O ASP A 2 35.366 22.491 18.979 1.00 0.00 O ATOM 17 CB ASP A 2 37.275 24.371 20.353 1.00 0.00 C ATOM 18 CG ASP A 2 37.272 25.645 19.511 1.00 0.00 C ATOM 19 OD1 ASP A 2 38.279 26.373 19.442 1.00 0.00 O ATOM 20 OD2 ASP A 2 36.194 26.007 18.996 1.00 0.00 O1- ATOM 0 H ASP A 2 36.509 21.917 21.335 1.00 0.00 H new ATOM 0 HA ASP A 2 35.437 24.680 21.343 1.00 0.00 H new ATOM 0 HB2 ASP A 2 37.907 24.546 21.224 1.00 0.00 H new ATOM 0 HB3 ASP A 2 37.750 23.583 19.768 1.00 0.00 H new ATOM 25 N PRO A 3 33.901 24.092 19.461 1.00 0.00 N ATOM 26 CA PRO A 3 33.026 23.922 18.322 1.00 0.00 C ATOM 27 C PRO A 3 33.731 24.096 16.981 1.00 0.00 C ATOM 28 O PRO A 3 33.176 23.639 15.990 1.00 0.00 O ATOM 29 CB PRO A 3 31.793 24.805 18.465 1.00 0.00 C ATOM 30 CG PRO A 3 31.822 25.089 19.960 1.00 0.00 C ATOM 31 CD PRO A 3 33.301 25.084 20.327 1.00 0.00 C ATOM 0 HA PRO A 3 32.696 22.883 18.319 1.00 0.00 H new ATOM 0 HB2 PRO A 3 31.864 25.715 17.869 1.00 0.00 H new ATOM 0 HB3 PRO A 3 30.880 24.294 18.158 1.00 0.00 H new ATOM 0 HG2 PRO A 3 31.360 26.049 20.189 1.00 0.00 H new ATOM 0 HG3 PRO A 3 31.273 24.330 20.518 1.00 0.00 H new ATOM 0 HD2 PRO A 3 33.749 26.065 20.172 1.00 0.00 H new ATOM 0 HD3 PRO A 3 33.446 24.830 21.377 1.00 0.00 H new ATOM 39 N THR A 4 34.912 24.703 16.917 1.00 0.00 N ATOM 40 CA THR A 4 35.609 24.918 15.662 1.00 0.00 C ATOM 41 C THR A 4 35.966 23.559 15.081 1.00 0.00 C ATOM 42 O THR A 4 36.755 22.897 15.746 1.00 0.00 O ATOM 43 CB THR A 4 36.834 25.817 15.768 1.00 0.00 C ATOM 44 OG1 THR A 4 36.604 26.981 16.543 1.00 0.00 O ATOM 45 CG2 THR A 4 37.227 26.260 14.359 1.00 0.00 C ATOM 0 H THR A 4 35.409 25.058 17.734 1.00 0.00 H new ATOM 0 HA THR A 4 34.937 25.461 14.998 1.00 0.00 H new ATOM 0 HB THR A 4 37.618 25.241 16.259 1.00 0.00 H new ATOM 0 HG1 THR A 4 36.391 26.724 17.464 1.00 0.00 H new ATOM 0 HG21 THR A 4 38.104 26.906 14.412 1.00 0.00 H new ATOM 0 HG22 THR A 4 37.458 25.384 13.753 1.00 0.00 H new ATOM 0 HG23 THR A 4 36.400 26.807 13.906 1.00 0.00 H new HETATM 53 N DPR A 5 35.375 23.075 13.985 1.00 0.00 N HETATM 54 CA DPR A 5 35.617 21.732 13.497 1.00 0.00 C HETATM 55 CB DPR A 5 34.867 21.659 12.170 1.00 0.00 C HETATM 56 CG DPR A 5 33.879 22.823 12.227 1.00 0.00 C HETATM 57 CD DPR A 5 34.540 23.870 13.119 1.00 0.00 C HETATM 58 C DPR A 5 35.297 20.525 14.369 1.00 0.00 C HETATM 59 O DPR A 5 35.754 19.416 14.081 1.00 0.00 O HETATM 0 HG3 DPR A 5 33.683 23.222 11.232 1.00 0.00 H new HETATM 0 HG2 DPR A 5 32.920 22.505 12.637 1.00 0.00 H new HETATM 0 HD3 DPR A 5 33.804 24.443 13.683 1.00 0.00 H new HETATM 0 HD2 DPR A 5 35.124 24.584 12.539 1.00 0.00 H new HETATM 0 HB3 DPR A 5 35.547 21.756 11.324 1.00 0.00 H new HETATM 0 HB2 DPR A 5 34.351 20.705 12.057 1.00 0.00 H new HETATM 0 HA DPR A 5 36.701 21.624 13.447 1.00 0.00 H new HETATM 67 N DAR A 6 34.525 20.758 15.434 1.00 0.00 N HETATM 68 CA DAR A 6 34.212 19.805 16.482 1.00 0.00 C HETATM 69 CB DAR A 6 33.164 20.267 17.489 1.00 0.00 C HETATM 70 CG DAR A 6 32.720 19.226 18.506 1.00 0.00 C HETATM 71 CD DAR A 6 31.765 19.782 19.560 1.00 0.00 C HETATM 72 NE DAR A 6 32.425 20.393 20.720 1.00 0.00 N HETATM 73 CZ DAR A 6 31.868 21.307 21.510 1.00 0.00 C HETATM 74 NH1 DAR A 6 32.583 21.855 22.502 1.00 0.00 N1+ HETATM 75 NH2 DAR A 6 30.597 21.717 21.354 1.00 0.00 N HETATM 76 C DAR A 6 35.492 19.388 17.194 1.00 0.00 C HETATM 77 O DAR A 6 35.606 18.174 17.370 1.00 0.00 O HETATM 0 HH22 DAR A 6 30.207 22.420 21.982 1.00 0.00 H new HETATM 0 HH21 DAR A 6 30.022 21.325 20.608 1.00 0.00 H new HETATM 0 HH12 DAR A 6 32.159 22.556 23.109 1.00 0.00 H new HETATM 0 HH11 DAR A 6 33.552 21.571 22.650 1.00 0.00 H new HETATM 0 HG3 DAR A 6 32.234 18.402 17.984 1.00 0.00 H new HETATM 0 HG2 DAR A 6 33.599 18.815 19.002 1.00 0.00 H new HETATM 0 HE DAR A 6 33.377 20.096 20.935 1.00 0.00 H new HETATM 0 HD3 DAR A 6 31.121 20.526 19.091 1.00 0.00 H new HETATM 0 HD2 DAR A 6 31.120 18.976 19.908 1.00 0.00 H new HETATM 0 HB3 DAR A 6 33.559 21.128 18.028 1.00 0.00 H new HETATM 0 HB2 DAR A 6 32.286 20.609 16.941 1.00 0.00 H new HETATM 0 HA DAR A 6 33.754 18.953 15.979 1.00 0.00 H new HETATM 0 H DAR A 6 34.054 21.662 15.410 1.00 0.00 H new ATOM 91 N GLN A 7 36.448 20.258 17.532 1.00 0.00 N ATOM 92 CA GLN A 7 37.696 19.903 18.172 1.00 0.00 C ATOM 93 C GLN A 7 37.547 19.784 19.689 1.00 0.00 C ATOM 94 O GLN A 7 38.293 20.421 20.429 1.00 0.00 O ATOM 95 CB GLN A 7 38.716 20.943 17.743 1.00 0.00 C ATOM 96 CG GLN A 7 39.302 20.848 16.336 1.00 0.00 C ATOM 97 CD GLN A 7 40.300 21.987 16.136 1.00 0.00 C ATOM 98 OE1 GLN A 7 41.527 21.896 16.180 1.00 0.00 O ATOM 99 NE2 GLN A 7 39.663 23.117 15.852 1.00 0.00 N ATOM 0 H GLN A 7 36.361 21.259 17.357 1.00 0.00 H new ATOM 0 HA GLN A 7 38.031 18.913 17.862 1.00 0.00 H new ATOM 0 HB2 GLN A 7 38.252 21.924 17.844 1.00 0.00 H new ATOM 0 HB3 GLN A 7 39.544 20.907 18.451 1.00 0.00 H new ATOM 0 HG2 GLN A 7 39.796 19.886 16.198 1.00 0.00 H new ATOM 0 HG3 GLN A 7 38.508 20.908 15.592 1.00 0.00 H new ATOM 0 HE21 GLN A 7 38.643 23.136 15.829 1.00 0.00 H new ATOM 0 HE22 GLN A 7 40.193 23.966 15.657 1.00 0.00 H new HETATM 108 N DGN A 8 36.630 18.952 20.173 1.00 0.00 N HETATM 109 CA DGN A 8 36.594 18.630 21.589 1.00 0.00 C HETATM 110 C DGN A 8 35.972 19.799 22.345 1.00 0.00 C HETATM 111 O DGN A 8 34.817 20.161 22.158 1.00 0.00 O HETATM 112 CB DGN A 8 35.921 17.273 21.759 1.00 0.00 C HETATM 113 CG DGN A 8 35.641 16.802 23.187 1.00 0.00 C HETATM 114 CD DGN A 8 34.847 15.512 23.263 1.00 0.00 C HETATM 115 OE1 DGN A 8 34.108 15.074 22.376 1.00 0.00 O HETATM 116 NE2 DGN A 8 34.983 14.851 24.416 1.00 0.00 N HETATM 0 HE22 DGN A 8 34.487 13.972 24.561 1.00 0.00 H new HETATM 0 HE21 DGN A 8 35.583 15.226 25.151 1.00 0.00 H new HETATM 0 HG3 DGN A 8 36.589 16.665 23.707 1.00 0.00 H new HETATM 0 HG2 DGN A 8 35.097 17.584 23.717 1.00 0.00 H new HETATM 0 HB3 DGN A 8 34.974 17.296 21.220 1.00 0.00 H new HETATM 0 HB2 DGN A 8 36.546 16.524 21.273 1.00 0.00 H new HETATM 0 HA DGN A 8 37.584 18.512 22.030 1.00 0.00 H new TER 125 DGN A 8