USER MOD reduce.3.24.130724 H: found=0, std=0, add=49, rem=0, adj=3 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 Single : A 1 GLN : amide:sc= 0 X(o=0,f=-0.23) USER MOD Single : A 1 GLN N :NH3+ -163:sc= -0.0178 (180deg=-0.373) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 DTH OG1 : rot 82:sc= 1.22 USER MOD Single : A 7 DAS OD2 : rot 168:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 1 41.789 21.197 22.457 1.00 0.00 N ATOM 2 CA GLN A 1 42.475 20.020 21.948 1.00 0.00 C ATOM 3 C GLN A 1 41.766 18.708 22.255 1.00 0.00 C ATOM 4 O GLN A 1 42.151 17.654 21.758 1.00 0.00 O ATOM 5 CB GLN A 1 43.955 20.016 22.328 1.00 0.00 C ATOM 6 CG GLN A 1 44.723 21.247 21.857 1.00 0.00 C ATOM 7 CD GLN A 1 46.216 21.210 22.140 1.00 0.00 C ATOM 8 OE1 GLN A 1 46.826 20.243 22.594 1.00 0.00 O ATOM 9 NE2 GLN A 1 46.823 22.313 21.694 1.00 0.00 N ATOM 0 H3 GLN A 1 42.154 22.045 21.979 1.00 0.00 H new ATOM 0 HA GLN A 1 42.433 20.095 20.861 1.00 0.00 H new ATOM 0 HB2 GLN A 1 44.040 19.941 23.412 1.00 0.00 H new ATOM 0 HB3 GLN A 1 44.424 19.126 21.909 1.00 0.00 H new ATOM 0 HG2 GLN A 1 44.573 21.363 20.784 1.00 0.00 H new ATOM 0 HG3 GLN A 1 44.298 22.129 22.336 1.00 0.00 H new ATOM 0 HE21 GLN A 1 46.269 23.087 21.327 1.00 0.00 H new ATOM 0 HE22 GLN A 1 47.840 22.381 21.720 1.00 0.00 H new ATOM 18 N ASP A 2 40.766 18.669 23.146 1.00 0.00 N ATOM 19 CA ASP A 2 40.116 17.468 23.639 1.00 0.00 C ATOM 20 C ASP A 2 38.666 17.262 23.234 1.00 0.00 C ATOM 21 O ASP A 2 37.881 18.210 23.230 1.00 0.00 O ATOM 22 CB ASP A 2 40.215 17.416 25.165 1.00 0.00 C ATOM 23 CG ASP A 2 41.695 17.550 25.501 1.00 0.00 C ATOM 24 OD1 ASP A 2 42.210 18.645 25.810 1.00 0.00 O ATOM 25 OD2 ASP A 2 42.355 16.487 25.573 1.00 0.00 O1- ATOM 0 H ASP A 2 40.377 19.518 23.556 1.00 0.00 H new ATOM 0 HA ASP A 2 40.661 16.657 23.156 1.00 0.00 H new ATOM 0 HB2 ASP A 2 39.638 18.221 25.620 1.00 0.00 H new ATOM 0 HB3 ASP A 2 39.812 16.479 25.549 1.00 0.00 H new ATOM 30 N PRO A 3 38.204 16.025 23.060 1.00 0.00 N ATOM 31 CA PRO A 3 36.796 15.688 22.996 1.00 0.00 C ATOM 32 C PRO A 3 36.136 16.060 24.315 1.00 0.00 C ATOM 33 O PRO A 3 36.720 16.063 25.401 1.00 0.00 O ATOM 34 CB PRO A 3 36.665 14.225 22.554 1.00 0.00 C ATOM 35 CG PRO A 3 37.985 13.672 23.085 1.00 0.00 C ATOM 36 CD PRO A 3 38.999 14.813 23.023 1.00 0.00 C ATOM 0 HA PRO A 3 36.252 16.262 22.246 1.00 0.00 H new ATOM 0 HB2 PRO A 3 35.799 13.732 22.995 1.00 0.00 H new ATOM 0 HB3 PRO A 3 36.574 14.122 21.473 1.00 0.00 H new ATOM 0 HG2 PRO A 3 37.870 13.312 24.108 1.00 0.00 H new ATOM 0 HG3 PRO A 3 38.319 12.825 22.485 1.00 0.00 H new ATOM 0 HD2 PRO A 3 39.693 14.770 23.863 1.00 0.00 H new ATOM 0 HD3 PRO A 3 39.597 14.761 22.113 1.00 0.00 H new HETATM 44 N DPR A 4 34.848 16.399 24.229 1.00 0.00 N HETATM 45 CA DPR A 4 34.000 16.624 25.388 1.00 0.00 C HETATM 46 CB DPR A 4 32.606 16.236 24.911 1.00 0.00 C HETATM 47 CG DPR A 4 32.589 16.772 23.482 1.00 0.00 C HETATM 48 CD DPR A 4 33.999 16.392 23.053 1.00 0.00 C HETATM 49 C DPR A 4 34.164 18.051 25.882 1.00 0.00 C HETATM 50 O DPR A 4 33.155 18.712 26.116 1.00 0.00 O HETATM 0 HG3 DPR A 4 31.823 16.300 22.867 1.00 0.00 H new HETATM 0 HG2 DPR A 4 32.414 17.847 23.440 1.00 0.00 H new HETATM 0 HD3 DPR A 4 34.373 17.096 22.310 1.00 0.00 H new HETATM 0 HD2 DPR A 4 34.002 15.406 22.588 1.00 0.00 H new HETATM 0 HB3 DPR A 4 32.451 15.158 24.942 1.00 0.00 H new HETATM 0 HB2 DPR A 4 31.826 16.688 25.524 1.00 0.00 H new HETATM 0 HA DPR A 4 34.250 16.030 26.267 1.00 0.00 H new ATOM 58 N LYS A 5 35.403 18.530 26.005 1.00 0.00 N ATOM 59 CA LYS A 5 35.705 19.872 26.451 1.00 0.00 C ATOM 60 C LYS A 5 35.794 20.806 25.252 1.00 0.00 C ATOM 61 O LYS A 5 34.976 21.718 25.215 1.00 0.00 O ATOM 62 CB LYS A 5 36.955 19.927 27.330 1.00 0.00 C ATOM 63 CG LYS A 5 37.243 21.318 27.887 1.00 0.00 C ATOM 64 CD LYS A 5 38.369 21.142 28.899 1.00 0.00 C ATOM 65 CE LYS A 5 38.720 22.574 29.307 1.00 0.00 C ATOM 66 NZ LYS A 5 39.771 22.547 30.338 1.00 0.00 N1+ ATOM 0 H LYS A 5 36.233 17.978 25.791 1.00 0.00 H new ATOM 0 HA LYS A 5 34.889 20.213 27.088 1.00 0.00 H new ATOM 0 HB2 LYS A 5 36.838 19.229 28.159 1.00 0.00 H new ATOM 0 HB3 LYS A 5 37.814 19.591 26.749 1.00 0.00 H new ATOM 0 HG2 LYS A 5 37.537 22.003 27.092 1.00 0.00 H new ATOM 0 HG3 LYS A 5 36.356 21.740 28.360 1.00 0.00 H new ATOM 0 HD2 LYS A 5 38.048 20.549 29.756 1.00 0.00 H new ATOM 0 HD3 LYS A 5 39.225 20.630 28.460 1.00 0.00 H new ATOM 0 HE2 LYS A 5 39.062 23.137 28.439 1.00 0.00 H new ATOM 0 HE3 LYS A 5 37.834 23.082 29.688 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 40.010 23.520 30.616 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 39.429 22.024 31.169 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 40.618 22.078 29.958 1.00 0.00 H new HETATM 80 N DTH A 6 36.614 20.545 24.234 1.00 0.00 N HETATM 81 CA DTH A 6 36.953 21.436 23.146 1.00 0.00 C HETATM 82 CB DTH A 6 36.583 20.747 21.831 1.00 0.00 C HETATM 83 CG2 DTH A 6 36.424 21.762 20.701 1.00 0.00 C HETATM 84 OG1 DTH A 6 37.593 19.902 21.341 1.00 0.00 O HETATM 85 C DTH A 6 38.431 21.743 23.341 1.00 0.00 C HETATM 86 O DTH A 6 39.196 21.060 24.013 1.00 0.00 O HETATM 0 HG23 DTH A 6 35.635 22.470 20.956 1.00 0.00 H new HETATM 0 HG22 DTH A 6 37.362 22.299 20.560 1.00 0.00 H new HETATM 0 HG21 DTH A 6 36.161 21.242 19.780 1.00 0.00 H new HETATM 0 HG1 DTH A 6 37.548 19.038 21.801 1.00 0.00 H new HETATM 0 HB DTH A 6 35.672 20.201 22.075 1.00 0.00 H new HETATM 0 HA DTH A 6 36.412 22.382 23.123 1.00 0.00 H new HETATM 94 N DAS A 7 38.883 22.836 22.720 1.00 0.00 N HETATM 95 CA DAS A 7 40.256 23.141 22.381 1.00 0.00 C HETATM 96 C DAS A 7 41.023 21.995 21.721 1.00 0.00 C HETATM 97 O DAS A 7 41.007 21.878 20.503 1.00 0.00 O HETATM 98 CB DAS A 7 40.274 24.422 21.546 1.00 0.00 C HETATM 99 CG DAS A 7 41.653 25.003 21.279 1.00 0.00 C HETATM 100 OD1 DAS A 7 42.441 25.196 22.215 1.00 0.00 O1- HETATM 101 OD2 DAS A 7 41.992 25.217 20.092 1.00 0.00 O HETATM 0 HD2 DAS A 7 42.812 25.754 20.078 1.00 0.00 H new HETATM 0 HB3 DAS A 7 39.791 24.220 20.590 1.00 0.00 H new HETATM 0 HB2 DAS A 7 39.672 25.176 22.054 1.00 0.00 H new HETATM 0 HA DAS A 7 40.801 23.295 23.312 1.00 0.00 H new TER 106 DAS A 7