USER MOD reduce.3.24.130724 H: found=0, std=0, add=58, rem=0, adj=1 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 THR OG1 : rot 76:sc= 1.05 USER MOD Single : A 7 GLN : amide:sc= 0.687 K(o=0.69,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 36.487 20.533 23.293 1.00 0.00 N ATOM 2 CA ASP A 1 35.928 21.732 23.876 1.00 0.00 C ATOM 3 C ASP A 1 35.758 22.943 22.969 1.00 0.00 C ATOM 4 O ASP A 1 34.737 23.614 23.090 1.00 0.00 O ATOM 5 CB ASP A 1 36.895 22.004 25.032 1.00 0.00 C ATOM 6 CG ASP A 1 36.350 23.108 25.927 1.00 0.00 C ATOM 7 OD1 ASP A 1 36.900 24.225 25.894 1.00 0.00 O ATOM 8 OD2 ASP A 1 35.388 22.799 26.659 1.00 0.00 O1- ATOM 0 H1 ASP A 1 36.547 19.790 24.018 1.00 0.00 H new ATOM 0 H3 ASP A 1 37.439 20.736 22.926 1.00 0.00 H new ATOM 0 HA ASP A 1 34.888 21.567 24.156 1.00 0.00 H new ATOM 0 HB2 ASP A 1 37.042 21.094 25.614 1.00 0.00 H new ATOM 0 HB3 ASP A 1 37.870 22.293 24.639 1.00 0.00 H new ATOM 13 N ASP A 2 36.603 23.090 21.944 1.00 0.00 N ATOM 14 CA ASP A 2 36.375 24.054 20.883 1.00 0.00 C ATOM 15 C ASP A 2 35.330 23.541 19.903 1.00 0.00 C ATOM 16 O ASP A 2 35.519 22.479 19.316 1.00 0.00 O ATOM 17 CB ASP A 2 37.678 24.508 20.228 1.00 0.00 C ATOM 18 CG ASP A 2 37.536 25.514 19.102 1.00 0.00 C ATOM 19 OD1 ASP A 2 36.444 25.980 18.722 1.00 0.00 O ATOM 20 OD2 ASP A 2 38.572 25.954 18.540 1.00 0.00 O1- ATOM 0 H ASP A 2 37.457 22.544 21.834 1.00 0.00 H new ATOM 0 HA ASP A 2 35.959 24.960 21.323 1.00 0.00 H new ATOM 0 HB2 ASP A 2 38.318 24.940 20.997 1.00 0.00 H new ATOM 0 HB3 ASP A 2 38.194 23.629 19.841 1.00 0.00 H new ATOM 25 N PRO A 3 34.235 24.286 19.703 1.00 0.00 N ATOM 26 CA PRO A 3 33.204 23.937 18.751 1.00 0.00 C ATOM 27 C PRO A 3 33.682 23.897 17.308 1.00 0.00 C ATOM 28 O PRO A 3 33.054 23.347 16.408 1.00 0.00 O ATOM 29 CB PRO A 3 32.100 24.972 18.892 1.00 0.00 C ATOM 30 CG PRO A 3 32.902 26.171 19.387 1.00 0.00 C ATOM 31 CD PRO A 3 33.798 25.469 20.403 1.00 0.00 C ATOM 0 HA PRO A 3 32.864 22.926 18.974 1.00 0.00 H new ATOM 0 HB2 PRO A 3 31.597 25.172 17.946 1.00 0.00 H new ATOM 0 HB3 PRO A 3 31.333 24.665 19.603 1.00 0.00 H new ATOM 0 HG2 PRO A 3 33.469 26.654 18.591 1.00 0.00 H new ATOM 0 HG3 PRO A 3 32.274 26.937 19.841 1.00 0.00 H new ATOM 0 HD2 PRO A 3 34.640 26.096 20.697 1.00 0.00 H new ATOM 0 HD3 PRO A 3 33.254 25.219 21.314 1.00 0.00 H new ATOM 39 N THR A 4 34.792 24.600 17.051 1.00 0.00 N ATOM 40 CA THR A 4 35.251 24.870 15.702 1.00 0.00 C ATOM 41 C THR A 4 35.750 23.607 15.014 1.00 0.00 C ATOM 42 O THR A 4 36.700 23.074 15.585 1.00 0.00 O ATOM 43 CB THR A 4 36.317 25.959 15.682 1.00 0.00 C ATOM 44 OG1 THR A 4 36.012 27.185 16.326 1.00 0.00 O ATOM 45 CG2 THR A 4 36.628 26.358 14.240 1.00 0.00 C ATOM 0 H THR A 4 35.390 24.993 17.778 1.00 0.00 H new ATOM 0 HA THR A 4 34.391 25.234 15.140 1.00 0.00 H new ATOM 0 HB THR A 4 37.133 25.487 16.229 1.00 0.00 H new ATOM 0 HG1 THR A 4 36.083 27.071 17.297 1.00 0.00 H new ATOM 0 HG21 THR A 4 37.391 27.137 14.234 1.00 0.00 H new ATOM 0 HG22 THR A 4 36.993 25.489 13.693 1.00 0.00 H new ATOM 0 HG23 THR A 4 35.723 26.733 13.763 1.00 0.00 H new HETATM 53 N DPR A 5 35.208 23.060 13.924 1.00 0.00 N HETATM 54 CA DPR A 5 35.656 21.793 13.372 1.00 0.00 C HETATM 55 CB DPR A 5 34.923 21.684 12.037 1.00 0.00 C HETATM 56 CG DPR A 5 33.601 22.403 12.249 1.00 0.00 C HETATM 57 CD DPR A 5 34.055 23.516 13.185 1.00 0.00 C HETATM 58 C DPR A 5 35.462 20.589 14.287 1.00 0.00 C HETATM 59 O DPR A 5 36.058 19.533 14.073 1.00 0.00 O HETATM 0 HG3 DPR A 5 33.180 22.786 11.319 1.00 0.00 H new HETATM 0 HG2 DPR A 5 32.845 21.761 12.700 1.00 0.00 H new HETATM 0 HD3 DPR A 5 33.250 23.786 13.869 1.00 0.00 H new HETATM 0 HD2 DPR A 5 34.302 24.412 12.615 1.00 0.00 H new HETATM 0 HB3 DPR A 5 35.498 22.145 11.233 1.00 0.00 H new HETATM 0 HB2 DPR A 5 34.765 20.642 11.759 1.00 0.00 H new HETATM 0 HA DPR A 5 36.739 21.780 13.247 1.00 0.00 H new HETATM 67 N DAR A 6 34.656 20.604 15.343 1.00 0.00 N HETATM 68 CA DAR A 6 34.348 19.609 16.347 1.00 0.00 C HETATM 69 CB DAR A 6 33.339 20.175 17.332 1.00 0.00 C HETATM 70 CG DAR A 6 32.914 19.142 18.376 1.00 0.00 C HETATM 71 CD DAR A 6 31.746 19.669 19.205 1.00 0.00 C HETATM 72 NE DAR A 6 32.198 20.651 20.193 1.00 0.00 N HETATM 73 CZ DAR A 6 31.541 21.662 20.765 1.00 0.00 C HETATM 74 NH1 DAR A 6 32.112 22.478 21.661 1.00 0.00 N1+ HETATM 75 NH2 DAR A 6 30.267 21.997 20.491 1.00 0.00 N HETATM 76 C DAR A 6 35.583 19.136 17.112 1.00 0.00 C HETATM 77 O DAR A 6 35.868 17.938 17.214 1.00 0.00 O HETATM 0 HH22 DAR A 6 29.832 22.785 20.971 1.00 0.00 H new HETATM 0 HH21 DAR A 6 29.736 21.463 19.803 1.00 0.00 H new HETATM 0 HH12 DAR A 6 31.573 23.239 22.074 1.00 0.00 H new HETATM 0 HH11 DAR A 6 33.086 22.338 21.930 1.00 0.00 H new HETATM 0 HG3 DAR A 6 32.627 18.214 17.882 1.00 0.00 H new HETATM 0 HG2 DAR A 6 33.755 18.909 19.029 1.00 0.00 H new HETATM 0 HE DAR A 6 33.168 20.546 20.491 1.00 0.00 H new HETATM 0 HD3 DAR A 6 31.006 20.125 18.547 1.00 0.00 H new HETATM 0 HD2 DAR A 6 31.253 18.840 19.712 1.00 0.00 H new HETATM 0 HB3 DAR A 6 33.770 21.041 17.834 1.00 0.00 H new HETATM 0 HB2 DAR A 6 32.460 20.525 16.790 1.00 0.00 H new HETATM 0 HA DAR A 6 33.937 18.746 15.824 1.00 0.00 H new HETATM 0 H DAR A 6 34.209 21.520 15.379 1.00 0.00 H new ATOM 91 N GLN A 7 36.545 20.012 17.409 1.00 0.00 N ATOM 92 CA GLN A 7 37.812 19.584 17.958 1.00 0.00 C ATOM 93 C GLN A 7 37.731 18.987 19.362 1.00 0.00 C ATOM 94 O GLN A 7 38.665 18.292 19.753 1.00 0.00 O ATOM 95 CB GLN A 7 38.722 20.797 18.054 1.00 0.00 C ATOM 96 CG GLN A 7 39.376 21.025 16.691 1.00 0.00 C ATOM 97 CD GLN A 7 40.128 22.343 16.764 1.00 0.00 C ATOM 98 OE1 GLN A 7 41.230 22.387 17.300 1.00 0.00 O ATOM 99 NE2 GLN A 7 39.513 23.456 16.332 1.00 0.00 N ATOM 0 H GLN A 7 36.461 21.020 17.275 1.00 0.00 H new ATOM 0 HA GLN A 7 38.178 18.804 17.290 1.00 0.00 H new ATOM 0 HB2 GLN A 7 38.150 21.676 18.351 1.00 0.00 H new ATOM 0 HB3 GLN A 7 39.484 20.639 18.817 1.00 0.00 H new ATOM 0 HG2 GLN A 7 40.056 20.208 16.450 1.00 0.00 H new ATOM 0 HG3 GLN A 7 38.623 21.056 15.904 1.00 0.00 H new ATOM 0 HE21 GLN A 7 38.596 23.393 15.889 1.00 0.00 H new ATOM 0 HE22 GLN A 7 39.963 24.364 16.447 1.00 0.00 H new HETATM 108 N DGN A 8 36.651 19.126 20.133 1.00 0.00 N HETATM 109 CA DGN A 8 36.546 18.841 21.561 1.00 0.00 C HETATM 110 C DGN A 8 35.818 19.946 22.300 1.00 0.00 C HETATM 111 O DGN A 8 34.691 20.306 21.966 1.00 0.00 O HETATM 112 CB DGN A 8 35.897 17.461 21.624 1.00 0.00 C HETATM 113 CG DGN A 8 36.092 17.007 23.058 1.00 0.00 C HETATM 114 CD DGN A 8 35.612 15.564 23.165 1.00 0.00 C HETATM 115 OE1 DGN A 8 34.767 15.096 22.402 1.00 0.00 O HETATM 116 NE2 DGN A 8 36.139 14.816 24.129 1.00 0.00 N HETATM 0 HE22 DGN A 8 35.847 13.845 24.238 1.00 0.00 H new HETATM 0 HE21 DGN A 8 36.835 15.213 24.760 1.00 0.00 H new HETATM 0 HG3 DGN A 8 37.142 17.081 23.342 1.00 0.00 H new HETATM 0 HG2 DGN A 8 35.531 17.647 23.740 1.00 0.00 H new HETATM 0 HB3 DGN A 8 34.839 17.509 21.364 1.00 0.00 H new HETATM 0 HB2 DGN A 8 36.366 16.771 20.923 1.00 0.00 H new HETATM 0 HA DGN A 8 37.505 18.818 22.078 1.00 0.00 H new TER 125 DGN A 8