USER MOD reduce.3.24.130724 H: found=0, std=0, add=48, 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 HD2 : A 7 DAS OD2 : A 7 DAS CG :(short bond) 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) USER MOD Single : A 1 GLN N :NH3+ -167:sc= -0.0324 (180deg=-0.18) USER MOD Single : A 5 LYS NZ :NH3+ -149:sc=-0.000575 (180deg=-0.072) USER MOD Single : A 6 DTH OG1 : rot 170:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 1 41.691 21.029 21.960 1.00 0.00 N ATOM 2 CA GLN A 1 42.043 19.774 21.330 1.00 0.00 C ATOM 3 C GLN A 1 41.655 18.555 22.168 1.00 0.00 C ATOM 4 O GLN A 1 42.092 17.452 21.848 1.00 0.00 O ATOM 5 CB GLN A 1 43.512 19.666 20.914 1.00 0.00 C ATOM 6 CG GLN A 1 43.870 20.680 19.834 1.00 0.00 C ATOM 7 CD GLN A 1 45.331 20.606 19.421 1.00 0.00 C ATOM 8 OE1 GLN A 1 45.849 19.575 18.994 1.00 0.00 O ATOM 9 NE2 GLN A 1 46.033 21.738 19.471 1.00 0.00 N ATOM 0 H3 GLN A 1 41.772 21.800 21.267 1.00 0.00 H new ATOM 0 HA GLN A 1 41.448 19.775 20.416 1.00 0.00 H new ATOM 0 HB2 GLN A 1 44.149 19.822 21.785 1.00 0.00 H new ATOM 0 HB3 GLN A 1 43.713 18.659 20.548 1.00 0.00 H new ATOM 0 HG2 GLN A 1 43.241 20.511 18.960 1.00 0.00 H new ATOM 0 HG3 GLN A 1 43.650 21.684 20.197 1.00 0.00 H new ATOM 0 HE21 GLN A 1 45.601 22.591 19.826 1.00 0.00 H new ATOM 0 HE22 GLN A 1 47.003 21.751 19.155 1.00 0.00 H new ATOM 18 N ASP A 2 40.818 18.694 23.202 1.00 0.00 N ATOM 19 CA ASP A 2 40.336 17.666 24.109 1.00 0.00 C ATOM 20 C ASP A 2 38.896 17.251 23.893 1.00 0.00 C ATOM 21 O ASP A 2 38.052 18.141 23.772 1.00 0.00 O ATOM 22 CB ASP A 2 40.509 18.008 25.587 1.00 0.00 C ATOM 23 CG ASP A 2 41.881 18.531 25.992 1.00 0.00 C ATOM 24 OD1 ASP A 2 42.032 19.766 26.150 1.00 0.00 O ATOM 25 OD2 ASP A 2 42.776 17.686 26.160 1.00 0.00 O1- ATOM 0 H ASP A 2 40.433 19.608 23.439 1.00 0.00 H new ATOM 0 HA ASP A 2 40.982 16.827 23.852 1.00 0.00 H new ATOM 0 HB2 ASP A 2 39.762 18.755 25.857 1.00 0.00 H new ATOM 0 HB3 ASP A 2 40.294 17.115 26.174 1.00 0.00 H new ATOM 30 N PRO A 3 38.477 15.992 23.781 1.00 0.00 N ATOM 31 CA PRO A 3 37.135 15.718 23.291 1.00 0.00 C ATOM 32 C PRO A 3 36.015 15.916 24.287 1.00 0.00 C ATOM 33 O PRO A 3 36.256 15.564 25.441 1.00 0.00 O ATOM 34 CB PRO A 3 37.189 14.248 22.874 1.00 0.00 C ATOM 35 CG PRO A 3 38.361 13.591 23.596 1.00 0.00 C ATOM 36 CD PRO A 3 39.278 14.784 23.819 1.00 0.00 C ATOM 0 HA PRO A 3 36.896 16.424 22.496 1.00 0.00 H new ATOM 0 HB2 PRO A 3 36.256 13.746 23.129 1.00 0.00 H new ATOM 0 HB3 PRO A 3 37.312 14.163 21.794 1.00 0.00 H new ATOM 0 HG2 PRO A 3 38.058 13.125 24.533 1.00 0.00 H new ATOM 0 HG3 PRO A 3 38.834 12.816 22.993 1.00 0.00 H new ATOM 0 HD2 PRO A 3 39.787 14.697 24.779 1.00 0.00 H new ATOM 0 HD3 PRO A 3 40.050 14.817 23.051 1.00 0.00 H new HETATM 44 N DPR A 4 34.806 16.386 23.973 1.00 0.00 N HETATM 45 CA DPR A 4 33.732 16.642 24.914 1.00 0.00 C HETATM 46 CB DPR A 4 32.440 17.024 24.196 1.00 0.00 C HETATM 47 CG DPR A 4 32.885 17.109 22.745 1.00 0.00 C HETATM 48 CD DPR A 4 34.353 16.697 22.634 1.00 0.00 C HETATM 49 C DPR A 4 34.045 17.780 25.878 1.00 0.00 C HETATM 50 O DPR A 4 33.511 17.825 26.982 1.00 0.00 O HETATM 0 HG3 DPR A 4 32.267 16.459 22.126 1.00 0.00 H new HETATM 0 HG2 DPR A 4 32.753 18.125 22.372 1.00 0.00 H new HETATM 0 HD3 DPR A 4 34.948 17.502 22.202 1.00 0.00 H new HETATM 0 HD2 DPR A 4 34.463 15.833 21.979 1.00 0.00 H new HETATM 0 HB3 DPR A 4 31.660 16.276 24.338 1.00 0.00 H new HETATM 0 HB2 DPR A 4 32.041 17.973 24.555 1.00 0.00 H new HETATM 0 HA DPR A 4 33.619 15.709 25.467 1.00 0.00 H new ATOM 58 N LYS A 5 35.073 18.568 25.567 1.00 0.00 N ATOM 59 CA LYS A 5 35.633 19.632 26.379 1.00 0.00 C ATOM 60 C LYS A 5 35.935 20.876 25.556 1.00 0.00 C ATOM 61 O LYS A 5 35.365 21.938 25.765 1.00 0.00 O ATOM 62 CB LYS A 5 36.876 19.095 27.092 1.00 0.00 C ATOM 63 CG LYS A 5 37.513 20.132 28.016 1.00 0.00 C ATOM 64 CD LYS A 5 38.616 19.466 28.832 1.00 0.00 C ATOM 65 CE LYS A 5 38.853 20.299 30.085 1.00 0.00 C ATOM 66 NZ LYS A 5 37.839 19.978 31.099 1.00 0.00 N1+ ATOM 0 H LYS A 5 35.566 18.468 24.679 1.00 0.00 H new ATOM 0 HA LYS A 5 34.900 19.945 27.123 1.00 0.00 H new ATOM 0 HB2 LYS A 5 36.606 18.213 27.672 1.00 0.00 H new ATOM 0 HB3 LYS A 5 37.608 18.776 26.350 1.00 0.00 H new ATOM 0 HG2 LYS A 5 37.923 20.955 27.431 1.00 0.00 H new ATOM 0 HG3 LYS A 5 36.760 20.557 28.679 1.00 0.00 H new ATOM 0 HD2 LYS A 5 38.329 18.449 29.101 1.00 0.00 H new ATOM 0 HD3 LYS A 5 39.532 19.394 28.245 1.00 0.00 H new ATOM 0 HE2 LYS A 5 39.850 20.102 30.480 1.00 0.00 H new ATOM 0 HE3 LYS A 5 38.811 21.360 29.840 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 37.649 20.820 31.679 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 36.961 19.677 30.629 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 38.187 19.210 31.707 1.00 0.00 H new HETATM 80 N DTH A 6 36.780 20.708 24.528 1.00 0.00 N HETATM 81 CA DTH A 6 37.012 21.730 23.530 1.00 0.00 C HETATM 82 CB DTH A 6 36.383 21.437 22.173 1.00 0.00 C HETATM 83 CG2 DTH A 6 37.058 20.395 21.286 1.00 0.00 C HETATM 84 OG1 DTH A 6 35.100 20.855 22.294 1.00 0.00 O HETATM 85 C DTH A 6 38.514 21.914 23.397 1.00 0.00 C HETATM 86 O DTH A 6 39.288 21.106 23.919 1.00 0.00 O HETATM 0 HG23 DTH A 6 38.078 20.711 21.065 1.00 0.00 H new HETATM 0 HG22 DTH A 6 37.079 19.436 21.803 1.00 0.00 H new HETATM 0 HG21 DTH A 6 36.500 20.293 20.355 1.00 0.00 H new HETATM 0 HG1 DTH A 6 34.667 20.832 21.415 1.00 0.00 H new HETATM 0 HB DTH A 6 36.441 22.434 21.737 1.00 0.00 H new HETATM 0 HA DTH A 6 36.523 22.644 23.869 1.00 0.00 H new HETATM 94 N DAS A 7 39.000 22.957 22.713 1.00 0.00 N HETATM 95 CA DAS A 7 40.410 23.087 22.398 1.00 0.00 C HETATM 96 C DAS A 7 40.831 21.941 21.500 1.00 0.00 C HETATM 97 O DAS A 7 40.334 21.820 20.375 1.00 0.00 O HETATM 98 CB DAS A 7 40.555 24.466 21.755 1.00 0.00 C HETATM 99 CG DAS A 7 42.020 24.777 21.500 1.00 0.00 C HETATM 100 OD1 DAS A 7 42.483 24.993 20.358 1.00 0.00 O1- HETATM 101 OD2 DAS A 7 42.852 24.686 22.419 1.00 0.00 O HETATM 0 HB3 DAS A 7 40.001 24.498 20.817 1.00 0.00 H new HETATM 0 HB2 DAS A 7 40.123 25.226 22.406 1.00 0.00 H new HETATM 0 HA DAS A 7 41.065 23.025 23.267 1.00 0.00 H new TER 106 DAS A 7