USER MOD reduce.3.24.130724 H: found=0, std=0, add=49, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 50 hydrogens (18 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 GLN H1 : A 1 GLN N : A 7 DAS C :(NH2R) USER MOD NoAdj-H: A 1 GLN H2 : A 1 GLN N : A 7 DAS C :(NH2R) USER MOD NoAdj-H: A 4 DPR H : A 4 DPR N : A 3 PRO C :(H bumps) USER MOD NoAdj-H: A 6 DTH HN2 : A 6 DTH N : A 5 LYS C :(H bumps) USER MOD NoAdj-H: A 6 DTH H : A 6 DTH N : A 5 LYS C :(H bumps) USER MOD NoAdj-H: A 7 DAS H2 : A 7 DAS N : A 6 DTH C :(H bumps) USER MOD NoAdj-H: A 7 DAS H : A 7 DAS N : A 6 DTH C :(H bumps) USER MOD Set 1.1: A 1 GLN N :NH3+ 180:sc=-0.00276 (180deg=-0.00276) USER MOD Set 1.2: A 7 DAS OD2 : rot 172:sc= 0 USER MOD Single : A 1 GLN : amide:sc= -0.13 X(o=-0.13,f=-0.13) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 DTH OG1 : rot 58:sc= 1.24 USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 1 41.806 21.074 22.119 1.00 0.00 N ATOM 2 CA GLN A 1 42.286 19.883 21.464 1.00 0.00 C ATOM 3 C GLN A 1 41.932 18.644 22.280 1.00 0.00 C ATOM 4 O GLN A 1 42.463 17.546 22.177 1.00 0.00 O ATOM 5 CB GLN A 1 43.803 19.990 21.332 1.00 0.00 C ATOM 6 CG GLN A 1 44.397 19.324 20.086 1.00 0.00 C ATOM 7 CD GLN A 1 43.888 19.799 18.729 1.00 0.00 C ATOM 8 OE1 GLN A 1 44.060 20.947 18.351 1.00 0.00 O ATOM 9 NE2 GLN A 1 43.113 18.978 18.005 1.00 0.00 N ATOM 0 H3 GLN A 1 42.056 21.908 21.550 1.00 0.00 H new ATOM 0 HA GLN A 1 41.820 19.792 20.483 1.00 0.00 H new ATOM 0 HB2 GLN A 1 44.078 21.045 21.327 1.00 0.00 H new ATOM 0 HB3 GLN A 1 44.261 19.545 22.216 1.00 0.00 H new ATOM 0 HG2 GLN A 1 45.477 19.467 20.110 1.00 0.00 H new ATOM 0 HG3 GLN A 1 44.216 18.252 20.158 1.00 0.00 H new ATOM 0 HE21 GLN A 1 42.962 18.017 18.311 1.00 0.00 H new ATOM 0 HE22 GLN A 1 42.674 19.315 17.148 1.00 0.00 H new ATOM 18 N ASP A 2 40.935 18.665 23.165 1.00 0.00 N ATOM 19 CA ASP A 2 40.397 17.529 23.892 1.00 0.00 C ATOM 20 C ASP A 2 38.935 17.280 23.521 1.00 0.00 C ATOM 21 O ASP A 2 38.142 18.214 23.639 1.00 0.00 O ATOM 22 CB ASP A 2 40.569 17.691 25.398 1.00 0.00 C ATOM 23 CG ASP A 2 41.976 17.983 25.900 1.00 0.00 C ATOM 24 OD1 ASP A 2 42.329 19.170 26.104 1.00 0.00 O ATOM 25 OD2 ASP A 2 42.741 17.008 26.076 1.00 0.00 O1- ATOM 0 H ASP A 2 40.456 19.533 23.404 1.00 0.00 H new ATOM 0 HA ASP A 2 40.970 16.650 23.596 1.00 0.00 H new ATOM 0 HB2 ASP A 2 39.916 18.498 25.730 1.00 0.00 H new ATOM 0 HB3 ASP A 2 40.219 16.778 25.880 1.00 0.00 H new ATOM 30 N PRO A 3 38.445 16.062 23.317 1.00 0.00 N ATOM 31 CA PRO A 3 37.034 15.833 23.112 1.00 0.00 C ATOM 32 C PRO A 3 36.181 16.098 24.347 1.00 0.00 C ATOM 33 O PRO A 3 36.723 15.970 25.447 1.00 0.00 O ATOM 34 CB PRO A 3 36.919 14.394 22.605 1.00 0.00 C ATOM 35 CG PRO A 3 38.136 13.683 23.178 1.00 0.00 C ATOM 36 CD PRO A 3 39.165 14.806 23.162 1.00 0.00 C ATOM 0 HA PRO A 3 36.635 16.543 22.387 1.00 0.00 H new ATOM 0 HB2 PRO A 3 35.993 13.928 22.943 1.00 0.00 H new ATOM 0 HB3 PRO A 3 36.916 14.357 21.516 1.00 0.00 H new ATOM 0 HG2 PRO A 3 37.956 13.303 24.184 1.00 0.00 H new ATOM 0 HG3 PRO A 3 38.443 12.834 22.567 1.00 0.00 H new ATOM 0 HD2 PRO A 3 39.887 14.676 23.968 1.00 0.00 H new ATOM 0 HD3 PRO A 3 39.726 14.799 22.228 1.00 0.00 H new HETATM 44 N DPR A 4 34.893 16.364 24.104 1.00 0.00 N HETATM 45 CA DPR A 4 33.913 16.770 25.101 1.00 0.00 C HETATM 46 CB DPR A 4 32.582 16.380 24.469 1.00 0.00 C HETATM 47 CG DPR A 4 32.801 16.754 23.008 1.00 0.00 C HETATM 48 CD DPR A 4 34.266 16.392 22.801 1.00 0.00 C HETATM 49 C DPR A 4 34.068 18.236 25.465 1.00 0.00 C HETATM 50 O DPR A 4 33.249 19.136 25.243 1.00 0.00 O HETATM 0 HG3 DPR A 4 32.145 16.194 22.341 1.00 0.00 H new HETATM 0 HG2 DPR A 4 32.613 17.812 22.826 1.00 0.00 H new HETATM 0 HD3 DPR A 4 34.754 17.122 22.156 1.00 0.00 H new HETATM 0 HD2 DPR A 4 34.356 15.423 22.311 1.00 0.00 H new HETATM 0 HB3 DPR A 4 32.369 15.318 24.590 1.00 0.00 H new HETATM 0 HB2 DPR A 4 31.747 16.925 24.909 1.00 0.00 H new HETATM 0 HA DPR A 4 34.024 16.284 26.071 1.00 0.00 H new ATOM 58 N LYS A 5 35.216 18.572 26.056 1.00 0.00 N ATOM 59 CA LYS A 5 35.517 19.908 26.536 1.00 0.00 C ATOM 60 C LYS A 5 35.619 20.905 25.389 1.00 0.00 C ATOM 61 O LYS A 5 35.000 21.970 25.397 1.00 0.00 O ATOM 62 CB LYS A 5 36.782 19.876 27.376 1.00 0.00 C ATOM 63 CG LYS A 5 37.336 21.188 27.919 1.00 0.00 C ATOM 64 CD LYS A 5 38.487 20.847 28.871 1.00 0.00 C ATOM 65 CE LYS A 5 39.101 22.092 29.499 1.00 0.00 C ATOM 66 NZ LYS A 5 39.949 22.851 28.559 1.00 0.00 N1+ ATOM 0 H LYS A 5 35.972 17.906 26.214 1.00 0.00 H new ATOM 0 HA LYS A 5 34.695 20.249 27.166 1.00 0.00 H new ATOM 0 HB2 LYS A 5 36.597 19.219 28.226 1.00 0.00 H new ATOM 0 HB3 LYS A 5 37.564 19.410 26.777 1.00 0.00 H new ATOM 0 HG2 LYS A 5 37.688 21.821 27.105 1.00 0.00 H new ATOM 0 HG3 LYS A 5 36.558 21.744 28.442 1.00 0.00 H new ATOM 0 HD2 LYS A 5 38.122 20.187 29.658 1.00 0.00 H new ATOM 0 HD3 LYS A 5 39.256 20.299 28.327 1.00 0.00 H new ATOM 0 HE2 LYS A 5 38.304 22.739 29.865 1.00 0.00 H new ATOM 0 HE3 LYS A 5 39.697 21.800 30.364 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 40.339 23.686 29.040 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 40.728 22.246 28.228 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 39.378 23.156 27.745 1.00 0.00 H new HETATM 80 N DTH A 6 36.377 20.503 24.375 1.00 0.00 N HETATM 81 CA DTH A 6 36.897 21.321 23.296 1.00 0.00 C HETATM 82 CB DTH A 6 36.488 20.649 21.986 1.00 0.00 C HETATM 83 CG2 DTH A 6 36.313 21.589 20.796 1.00 0.00 C HETATM 84 OG1 DTH A 6 37.459 19.703 21.593 1.00 0.00 O HETATM 85 C DTH A 6 38.384 21.626 23.331 1.00 0.00 C HETATM 86 O DTH A 6 39.108 20.995 24.098 1.00 0.00 O HETATM 0 HG23 DTH A 6 35.538 22.322 21.022 1.00 0.00 H new HETATM 0 HG22 DTH A 6 37.253 22.104 20.598 1.00 0.00 H new HETATM 0 HG21 DTH A 6 36.023 21.013 19.917 1.00 0.00 H new HETATM 0 HG1 DTH A 6 37.570 19.034 22.301 1.00 0.00 H new HETATM 0 HB DTH A 6 35.520 20.205 22.217 1.00 0.00 H new HETATM 0 HA DTH A 6 36.460 22.313 23.408 1.00 0.00 H new HETATM 94 N DAS A 7 38.848 22.685 22.659 1.00 0.00 N HETATM 95 CA DAS A 7 40.256 23.007 22.550 1.00 0.00 C HETATM 96 C DAS A 7 40.979 22.015 21.640 1.00 0.00 C HETATM 97 O DAS A 7 40.573 21.882 20.492 1.00 0.00 O HETATM 98 CB DAS A 7 40.330 24.458 22.097 1.00 0.00 C HETATM 99 CG DAS A 7 41.734 25.038 22.074 1.00 0.00 C HETATM 100 OD1 DAS A 7 42.000 26.065 21.418 1.00 0.00 O1- HETATM 101 OD2 DAS A 7 42.591 24.545 22.838 1.00 0.00 O HETATM 0 HD2 DAS A 7 43.471 24.924 22.631 1.00 0.00 H new HETATM 0 HB3 DAS A 7 39.901 24.536 21.098 1.00 0.00 H new HETATM 0 HB2 DAS A 7 39.710 25.064 22.758 1.00 0.00 H new HETATM 0 HA DAS A 7 40.780 22.912 23.501 1.00 0.00 H new TER 106 DAS A 7