USER MOD reduce.3.24.130724 H: found=0, std=0, add=107, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 109 hydrogens (26 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 5 DBU H2 : A 5 DBU N : A 4 ASP C :(H bumps) USER MOD NoAdj-H: A 5 DBU H : A 5 DBU N : A 4 ASP C :(H bumps) USER MOD NoAdj-H: A 12 DBB HB2 : A 12 DBB CB : A 6 CYS SG :(H bumps) USER MOD NoAdj-H: A 12 DBB H : A 12 DBB N : A 11 GLY C :(H bumps) USER MOD NoAdj-H: A 13 DAL HB1 : A 13 DAL CB : A 19 CYS SG :(H bumps) USER MOD NoAdj-H: A 13 DAL H2 : A 13 DAL N : A 12 DBB C :(H bumps) USER MOD NoAdj-H: A 13 DAL H : A 13 DAL N : A 12 DBB C :(H bumps) USER MOD NoAdj-H: A 16 DBB HB3 : A 16 DBB CB : A 20 CYS SG :(H bumps) USER MOD NoAdj-H: A 16 DBB H1 : A 16 DBB N : A 15 GLN C :(H bumps) USER MOD NoAdj-H: A 18 DBU H2 : A 18 DBU N : A 17 GLY C :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 3.812 7.106 3.775 1.00 0.00 N ATOM 2 CA GLY A 1 4.359 6.307 2.642 1.00 0.00 C ATOM 3 C GLY A 1 5.868 6.156 2.805 1.00 0.00 C ATOM 4 O GLY A 1 6.628 7.091 2.553 1.00 0.00 O ATOM 0 H1 GLY A 1 2.783 7.208 3.663 1.00 0.00 H new ATOM 0 H2 GLY A 1 4.016 6.621 4.672 1.00 0.00 H new ATOM 0 H3 GLY A 1 4.255 8.047 3.782 1.00 0.00 H new ATOM 0 HA2 GLY A 1 3.886 5.325 2.614 1.00 0.00 H new ATOM 0 HA3 GLY A 1 4.132 6.797 1.695 1.00 0.00 H new ATOM 10 N ARG A 2 6.294 4.969 3.225 1.00 0.00 N ATOM 11 CA ARG A 2 7.713 4.701 3.418 1.00 0.00 C ATOM 12 C ARG A 2 8.470 4.850 2.103 1.00 0.00 C ATOM 13 O ARG A 2 9.677 5.084 2.092 1.00 0.00 O ATOM 14 CB ARG A 2 7.912 3.289 3.975 1.00 0.00 C ATOM 15 CG ARG A 2 7.397 3.232 5.416 1.00 0.00 C ATOM 16 CD ARG A 2 7.577 1.818 5.968 1.00 0.00 C ATOM 17 NE ARG A 2 7.081 1.744 7.338 1.00 0.00 N ATOM 18 CZ ARG A 2 7.403 0.726 8.131 1.00 0.00 C ATOM 19 NH1 ARG A 2 8.177 -0.226 7.688 1.00 0.00 N1+ ATOM 20 NH2 ARG A 2 6.944 0.679 9.351 1.00 0.00 N ATOM 0 H ARG A 2 5.680 4.182 3.437 1.00 0.00 H new ATOM 0 HA ARG A 2 8.106 5.425 4.132 1.00 0.00 H new ATOM 0 HB2 ARG A 2 7.380 2.565 3.358 1.00 0.00 H new ATOM 0 HB3 ARG A 2 8.968 3.020 3.944 1.00 0.00 H new ATOM 0 HG2 ARG A 2 7.939 3.947 6.035 1.00 0.00 H new ATOM 0 HG3 ARG A 2 6.345 3.515 5.449 1.00 0.00 H new ATOM 0 HD2 ARG A 2 7.042 1.104 5.341 1.00 0.00 H new ATOM 0 HD3 ARG A 2 8.631 1.540 5.940 1.00 0.00 H new ATOM 0 HE ARG A 2 6.477 2.485 7.694 1.00 0.00 H new ATOM 0 HH11 ARG A 2 8.535 -0.190 6.734 1.00 0.00 H new ATOM 0 HH12 ARG A 2 8.424 -1.007 8.296 1.00 0.00 H new ATOM 0 HH21 ARG A 2 6.338 1.423 9.697 1.00 0.00 H new ATOM 0 HH22 ARG A 2 7.191 -0.102 9.959 1.00 0.00 H new ATOM 34 N ILE A 3 7.751 4.714 0.995 1.00 0.00 N ATOM 35 CA ILE A 3 8.364 4.836 -0.323 1.00 0.00 C ATOM 36 C ILE A 3 8.924 6.242 -0.524 1.00 0.00 C ATOM 37 O ILE A 3 10.025 6.411 -1.048 1.00 0.00 O ATOM 38 CB ILE A 3 7.329 4.539 -1.406 1.00 0.00 C ATOM 39 CG1 ILE A 3 6.945 3.060 -1.345 1.00 0.00 C ATOM 40 CG2 ILE A 3 7.925 4.854 -2.779 1.00 0.00 C ATOM 41 CD1 ILE A 3 5.684 2.828 -2.176 1.00 0.00 C ATOM 0 H ILE A 3 6.750 4.520 0.982 1.00 0.00 H new ATOM 0 HA ILE A 3 9.181 4.118 -0.393 1.00 0.00 H new ATOM 0 HB ILE A 3 6.443 5.154 -1.245 1.00 0.00 H new ATOM 0 HG12 ILE A 3 7.761 2.445 -1.724 1.00 0.00 H new ATOM 0 HG13 ILE A 3 6.773 2.760 -0.311 1.00 0.00 H new ATOM 0 HG21 ILE A 3 7.187 4.642 -3.553 1.00 0.00 H new ATOM 0 HG22 ILE A 3 8.204 5.907 -2.822 1.00 0.00 H new ATOM 0 HG23 ILE A 3 8.809 4.237 -2.942 1.00 0.00 H new ATOM 0 HD11 ILE A 3 5.409 1.774 -2.134 1.00 0.00 H new ATOM 0 HD12 ILE A 3 4.869 3.432 -1.777 1.00 0.00 H new ATOM 0 HD13 ILE A 3 5.873 3.112 -3.211 1.00 0.00 H new ATOM 53 N ASP A 4 8.160 7.246 -0.110 1.00 0.00 N ATOM 54 CA ASP A 4 8.593 8.631 -0.260 1.00 0.00 C ATOM 55 C ASP A 4 10.059 8.780 0.135 1.00 0.00 C ATOM 56 O ASP A 4 10.725 9.736 -0.262 1.00 0.00 O ATOM 57 CB ASP A 4 7.735 9.543 0.617 1.00 0.00 C ATOM 58 CG ASP A 4 7.880 9.144 2.081 1.00 0.00 C ATOM 59 OD1 ASP A 4 8.769 8.363 2.375 1.00 0.00 O ATOM 60 OD2 ASP A 4 7.100 9.625 2.887 1.00 0.00 O1- ATOM 0 H ASP A 4 7.246 7.130 0.328 1.00 0.00 H new ATOM 0 HA ASP A 4 8.478 8.916 -1.306 1.00 0.00 H new ATOM 0 HB2 ASP A 4 8.038 10.581 0.483 1.00 0.00 H new ATOM 0 HB3 ASP A 4 6.690 9.475 0.314 1.00 0.00 H new HETATM 65 N DBU A 5 10.556 7.828 0.918 1.00 0.00 N HETATM 66 CA DBU A 5 11.899 7.864 1.343 1.00 0.00 C HETATM 67 CB DBU A 5 12.499 8.715 2.279 1.00 0.00 C HETATM 68 CG DBU A 5 11.777 9.801 3.036 1.00 0.00 C HETATM 69 C DBU A 5 12.706 6.803 0.636 1.00 0.00 C HETATM 70 O DBU A 5 13.810 7.052 0.153 1.00 0.00 O HETATM 0 HG3 DBU A 5 11.356 10.518 2.331 1.00 0.00 H new HETATM 0 HG2 DBU A 5 10.975 9.360 3.628 1.00 0.00 H new HETATM 0 HG1 DBU A 5 12.478 10.311 3.697 1.00 0.00 H new HETATM 0 HB DBU A 5 13.563 8.583 2.474 1.00 0.00 H new ATOM 76 N CYS A 6 12.144 5.598 0.568 1.00 0.00 N ATOM 77 CA CYS A 6 12.823 4.490 -0.093 1.00 0.00 C ATOM 78 C CYS A 6 12.511 4.500 -1.588 1.00 0.00 C ATOM 79 O CYS A 6 11.480 5.022 -2.012 1.00 0.00 O ATOM 80 CB CYS A 6 12.394 3.155 0.533 1.00 0.00 C ATOM 81 SG CYS A 6 13.823 2.058 0.668 1.00 0.00 S ATOM 0 H CYS A 6 11.230 5.367 0.958 1.00 0.00 H new ATOM 0 HA CYS A 6 13.899 4.606 0.041 1.00 0.00 H new ATOM 0 HB2 CYS A 6 11.961 3.327 1.518 1.00 0.00 H new ATOM 0 HB3 CYS A 6 11.621 2.688 -0.077 1.00 0.00 H new ATOM 86 N PRO A 7 13.386 3.950 -2.387 1.00 0.00 N ATOM 87 CA PRO A 7 13.212 3.902 -3.869 1.00 0.00 C ATOM 88 C PRO A 7 11.903 3.231 -4.273 1.00 0.00 C ATOM 89 O PRO A 7 11.393 3.467 -5.368 1.00 0.00 O ATOM 90 CB PRO A 7 14.419 3.096 -4.357 1.00 0.00 C ATOM 91 CG PRO A 7 15.432 3.203 -3.267 1.00 0.00 C ATOM 92 CD PRO A 7 14.642 3.312 -1.967 1.00 0.00 C ATOM 0 HA PRO A 7 13.162 4.899 -4.306 1.00 0.00 H new ATOM 0 HB2 PRO A 7 14.149 2.056 -4.542 1.00 0.00 H new ATOM 0 HB3 PRO A 7 14.806 3.496 -5.294 1.00 0.00 H new ATOM 0 HG2 PRO A 7 16.085 2.330 -3.255 1.00 0.00 H new ATOM 0 HG3 PRO A 7 16.069 4.076 -3.411 1.00 0.00 H new ATOM 0 HD2 PRO A 7 14.466 2.334 -1.520 1.00 0.00 H new ATOM 0 HD3 PRO A 7 15.169 3.912 -1.225 1.00 0.00 H new ATOM 100 N ALA A 8 11.374 2.392 -3.383 1.00 0.00 N ATOM 101 CA ALA A 8 10.122 1.684 -3.647 1.00 0.00 C ATOM 102 C ALA A 8 10.403 0.301 -4.224 1.00 0.00 C ATOM 103 O ALA A 8 9.760 -0.128 -5.183 1.00 0.00 O ATOM 104 CB ALA A 8 9.253 2.481 -4.623 1.00 0.00 C ATOM 0 H ALA A 8 11.792 2.186 -2.475 1.00 0.00 H new ATOM 0 HA ALA A 8 9.588 1.574 -2.703 1.00 0.00 H new ATOM 0 HB1 ALA A 8 8.325 1.940 -4.809 1.00 0.00 H new ATOM 0 HB2 ALA A 8 9.025 3.457 -4.194 1.00 0.00 H new ATOM 0 HB3 ALA A 8 9.790 2.614 -5.562 1.00 0.00 H new ATOM 110 N GLY A 9 11.368 -0.392 -3.631 1.00 0.00 N ATOM 111 CA GLY A 9 11.733 -1.727 -4.088 1.00 0.00 C ATOM 112 C GLY A 9 11.095 -2.795 -3.208 1.00 0.00 C ATOM 113 O GLY A 9 11.674 -3.858 -2.985 1.00 0.00 O ATOM 0 H GLY A 9 11.910 -0.053 -2.836 1.00 0.00 H new ATOM 0 HA2 GLY A 9 11.413 -1.862 -5.121 1.00 0.00 H new ATOM 0 HA3 GLY A 9 12.817 -1.837 -4.073 1.00 0.00 H new ATOM 117 N GLY A 10 9.899 -2.504 -2.703 1.00 0.00 N ATOM 118 CA GLY A 10 9.194 -3.445 -1.842 1.00 0.00 C ATOM 119 C GLY A 10 9.839 -3.498 -0.460 1.00 0.00 C ATOM 120 O GLY A 10 9.205 -3.177 0.545 1.00 0.00 O ATOM 0 H GLY A 10 9.402 -1.630 -2.874 1.00 0.00 H new ATOM 0 HA2 GLY A 10 8.149 -3.149 -1.750 1.00 0.00 H new ATOM 0 HA3 GLY A 10 9.206 -4.437 -2.293 1.00 0.00 H new ATOM 124 N GLY A 11 11.107 -3.902 -0.424 1.00 0.00 N ATOM 125 CA GLY A 11 11.842 -3.996 0.836 1.00 0.00 C ATOM 126 C GLY A 11 12.008 -2.620 1.470 1.00 0.00 C ATOM 127 O GLY A 11 11.923 -2.468 2.687 1.00 0.00 O ATOM 0 H GLY A 11 11.645 -4.168 -1.249 1.00 0.00 H new ATOM 0 HA2 GLY A 11 11.312 -4.656 1.523 1.00 0.00 H new ATOM 0 HA3 GLY A 11 12.821 -4.440 0.659 1.00 0.00 H new HETATM 131 N DBB A 12 12.252 -1.624 0.628 1.00 0.00 N HETATM 132 CA DBB A 12 12.436 -0.256 1.093 1.00 0.00 C HETATM 133 C DBB A 12 13.355 -0.230 2.305 1.00 0.00 C HETATM 134 O DBB A 12 13.300 0.679 3.130 1.00 0.00 O HETATM 135 CB DBB A 12 13.031 0.592 -0.032 1.00 0.00 C HETATM 136 CG DBB A 12 14.069 -0.229 -0.795 1.00 0.00 C HETATM 0 HG3 DBB A 12 14.862 -0.536 -0.114 1.00 0.00 H new HETATM 0 HG2 DBB A 12 13.593 -1.113 -1.220 1.00 0.00 H new HETATM 0 HG1 DBB A 12 14.493 0.375 -1.597 1.00 0.00 H new HETATM 0 HB3 DBB A 12 12.243 0.921 -0.709 1.00 0.00 H new HETATM 0 HA DBB A 12 11.468 0.154 1.381 1.00 0.00 H new HETATM 0 H1 DBB A 12 11.660 -1.812 -0.181 1.00 0.00 H new HETATM 143 N DAL A 13 14.192 -1.252 2.395 1.00 0.00 N HETATM 144 CA DAL A 13 15.133 -1.383 3.499 1.00 0.00 C HETATM 145 CB DAL A 13 14.373 -1.377 4.819 1.00 0.00 C HETATM 146 C DAL A 13 16.152 -0.237 3.486 1.00 0.00 C HETATM 147 O DAL A 13 15.876 0.822 2.925 1.00 0.00 O HETATM 0 HB3 DAL A 13 13.825 -0.440 4.919 1.00 0.00 H new HETATM 0 HB2 DAL A 13 13.672 -2.211 4.839 1.00 0.00 H new HETATM 0 HA DAL A 13 15.671 -2.324 3.387 1.00 0.00 H new ATOM 152 N GLU A 14 17.323 -0.441 4.105 1.00 0.00 N ATOM 153 CA GLU A 14 18.345 0.602 4.139 1.00 0.00 C ATOM 154 C GLU A 14 18.400 1.349 2.809 1.00 0.00 C ATOM 155 O GLU A 14 18.878 2.480 2.739 1.00 0.00 O ATOM 156 CB GLU A 14 19.710 -0.023 4.433 1.00 0.00 C ATOM 157 CG GLU A 14 19.703 -0.629 5.838 1.00 0.00 C ATOM 158 CD GLU A 14 19.526 0.472 6.880 1.00 0.00 C ATOM 159 OE1 GLU A 14 19.593 1.631 6.505 1.00 0.00 O ATOM 160 OE2 GLU A 14 19.326 0.139 8.036 1.00 0.00 O1- ATOM 0 H GLU A 14 17.579 -1.306 4.581 1.00 0.00 H new ATOM 0 HA GLU A 14 18.089 1.311 4.926 1.00 0.00 H new ATOM 0 HB2 GLU A 14 19.936 -0.793 3.695 1.00 0.00 H new ATOM 0 HB3 GLU A 14 20.492 0.732 4.355 1.00 0.00 H new ATOM 0 HG2 GLU A 14 18.896 -1.357 5.925 1.00 0.00 H new ATOM 0 HG3 GLU A 14 20.636 -1.164 6.017 1.00 0.00 H new ATOM 167 N GLN A 15 17.899 0.709 1.757 1.00 0.00 N ATOM 168 CA GLN A 15 17.887 1.325 0.436 1.00 0.00 C ATOM 169 C GLN A 15 17.276 2.723 0.496 1.00 0.00 C ATOM 170 O GLN A 15 17.564 3.575 -0.345 1.00 0.00 O ATOM 171 CB GLN A 15 17.091 0.448 -0.536 1.00 0.00 C ATOM 172 CG GLN A 15 17.975 -0.697 -1.032 1.00 0.00 C ATOM 173 CD GLN A 15 17.185 -1.577 -1.993 1.00 0.00 C ATOM 174 OE1 GLN A 15 17.114 -1.289 -3.188 1.00 0.00 O ATOM 175 NE2 GLN A 15 16.581 -2.643 -1.540 1.00 0.00 N ATOM 0 H GLN A 15 17.499 -0.229 1.793 1.00 0.00 H new ATOM 0 HA GLN A 15 18.915 1.415 0.085 1.00 0.00 H new ATOM 0 HB2 GLN A 15 16.205 0.049 -0.041 1.00 0.00 H new ATOM 0 HB3 GLN A 15 16.743 1.045 -1.379 1.00 0.00 H new ATOM 0 HG2 GLN A 15 18.858 -0.298 -1.532 1.00 0.00 H new ATOM 0 HG3 GLN A 15 18.327 -1.289 -0.187 1.00 0.00 H new ATOM 0 HE21 GLN A 15 16.640 -2.881 -0.550 1.00 0.00 H new ATOM 0 HE22 GLN A 15 16.050 -3.238 -2.176 1.00 0.00 H new HETATM 184 N DBB A 16 16.438 2.951 1.500 1.00 0.00 N HETATM 185 CA DBB A 16 15.793 4.248 1.673 1.00 0.00 C HETATM 186 C DBB A 16 14.504 4.086 2.473 1.00 0.00 C HETATM 187 O DBB A 16 14.245 3.014 3.027 1.00 0.00 O HETATM 188 CB DBB A 16 16.743 5.208 2.406 1.00 0.00 C HETATM 189 CG DBB A 16 15.979 6.447 2.893 1.00 0.00 C HETATM 0 HG3 DBB A 16 15.542 6.964 2.039 1.00 0.00 H new HETATM 0 HG2 DBB A 16 15.187 6.141 3.576 1.00 0.00 H new HETATM 0 HG1 DBB A 16 16.665 7.118 3.410 1.00 0.00 H new HETATM 0 HB2 DBB A 16 17.551 5.510 1.740 1.00 0.00 H new HETATM 0 HA DBB A 16 15.554 4.660 0.692 1.00 0.00 H new HETATM 0 H DBB A 16 16.011 2.113 1.894 1.00 0.00 H new ATOM 196 N GLY A 17 13.715 5.159 2.548 1.00 0.00 N ATOM 197 CA GLY A 17 12.461 5.146 3.302 1.00 0.00 C ATOM 198 C GLY A 17 12.300 3.849 4.075 1.00 0.00 C ATOM 199 O GLY A 17 13.126 3.514 4.922 1.00 0.00 O ATOM 0 H GLY A 17 13.923 6.049 2.095 1.00 0.00 H new ATOM 0 HA2 GLY A 17 12.440 5.989 3.992 1.00 0.00 H new ATOM 0 HA3 GLY A 17 11.621 5.272 2.619 1.00 0.00 H new HETATM 203 N DBU A 18 11.236 3.118 3.769 1.00 0.00 N HETATM 204 CA DBU A 18 10.989 1.891 4.410 1.00 0.00 C HETATM 205 CB DBU A 18 10.267 0.796 3.919 1.00 0.00 C HETATM 206 CG DBU A 18 9.595 0.715 2.567 1.00 0.00 C HETATM 207 C DBU A 18 11.612 1.839 5.785 1.00 0.00 C HETATM 208 O DBU A 18 11.041 2.298 6.774 1.00 0.00 O HETATM 0 HG3 DBU A 18 8.849 1.505 2.483 1.00 0.00 H new HETATM 0 HG2 DBU A 18 10.341 0.836 1.782 1.00 0.00 H new HETATM 0 HG1 DBU A 18 9.109 -0.255 2.460 1.00 0.00 H new HETATM 0 HB DBU A 18 10.182 -0.075 4.569 1.00 0.00 H new HETATM 0 H DBU A 18 10.870 3.287 2.832 1.00 0.00 H new ATOM 214 N CYS A 19 12.805 1.252 5.846 1.00 0.00 N ATOM 215 CA CYS A 19 13.516 1.111 7.113 1.00 0.00 C ATOM 216 C CYS A 19 14.682 2.090 7.232 1.00 0.00 C ATOM 217 O CYS A 19 15.135 2.385 8.337 1.00 0.00 O ATOM 218 CB CYS A 19 14.026 -0.325 7.253 1.00 0.00 C ATOM 219 SG CYS A 19 15.388 -0.616 6.103 1.00 0.00 S ATOM 0 H CYS A 19 13.297 0.869 5.039 1.00 0.00 H new ATOM 0 HA CYS A 19 12.815 1.342 7.916 1.00 0.00 H new ATOM 0 HB2 CYS A 19 14.359 -0.503 8.276 1.00 0.00 H new ATOM 0 HB3 CYS A 19 13.216 -1.027 7.055 1.00 0.00 H new ATOM 224 N CYS A 20 15.170 2.589 6.101 1.00 0.00 N ATOM 225 CA CYS A 20 16.290 3.529 6.116 1.00 0.00 C ATOM 226 C CYS A 20 16.364 4.272 7.444 1.00 0.00 C ATOM 227 O CYS A 20 15.576 5.184 7.636 1.00 0.00 O ATOM 228 CB CYS A 20 16.135 4.540 4.986 1.00 0.00 C ATOM 229 SG CYS A 20 17.498 4.345 3.810 1.00 0.00 S ATOM 230 OXT CYS A 20 17.212 3.926 8.251 1.00 0.00 O ATOM 0 H CYS A 20 14.814 2.363 5.172 1.00 0.00 H new ATOM 0 HA CYS A 20 17.209 2.959 5.981 1.00 0.00 H new ATOM 0 HB2 CYS A 20 15.181 4.393 4.480 1.00 0.00 H new ATOM 0 HB3 CYS A 20 16.130 5.553 5.388 1.00 0.00 H new TER 235 CYS A 20