USER MOD reduce.3.24.130724 H: found=0, std=0, add=107, rem=0, adj=1 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 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 H1 : A 12 DBB N : A 11 GLY C :(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+ -171:sc= 0 (180deg=-0.059) USER MOD Single : A 15 GLN : amide:sc= -0.26 X(o=-0.26,f=-0.45) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 2.590 2.291 0.355 1.00 0.00 N ATOM 2 CA GLY A 1 2.880 3.023 1.621 1.00 0.00 C ATOM 3 C GLY A 1 4.346 2.834 1.990 1.00 0.00 C ATOM 4 O GLY A 1 5.031 3.788 2.358 1.00 0.00 O ATOM 0 H1 GLY A 1 1.638 2.540 0.020 1.00 0.00 H new ATOM 0 H2 GLY A 1 3.291 2.555 -0.367 1.00 0.00 H new ATOM 0 H3 GLY A 1 2.639 1.267 0.527 1.00 0.00 H new ATOM 0 HA2 GLY A 1 2.658 4.083 1.500 1.00 0.00 H new ATOM 0 HA3 GLY A 1 2.241 2.653 2.423 1.00 0.00 H new ATOM 10 N ARG A 2 4.824 1.599 1.890 1.00 0.00 N ATOM 11 CA ARG A 2 6.215 1.300 2.214 1.00 0.00 C ATOM 12 C ARG A 2 7.162 2.021 1.258 1.00 0.00 C ATOM 13 O ARG A 2 8.181 2.571 1.672 1.00 0.00 O ATOM 14 CB ARG A 2 6.456 -0.207 2.134 1.00 0.00 C ATOM 15 CG ARG A 2 5.759 -0.903 3.305 1.00 0.00 C ATOM 16 CD ARG A 2 5.965 -2.415 3.197 1.00 0.00 C ATOM 17 NE ARG A 2 5.333 -3.093 4.322 1.00 0.00 N ATOM 18 CZ ARG A 2 5.414 -4.411 4.463 1.00 0.00 C ATOM 19 NH1 ARG A 2 6.070 -5.124 3.587 1.00 0.00 N1+ ATOM 20 NH2 ARG A 2 4.843 -4.995 5.481 1.00 0.00 N ATOM 0 H ARG A 2 4.274 0.794 1.590 1.00 0.00 H new ATOM 0 HA ARG A 2 6.412 1.648 3.228 1.00 0.00 H new ATOM 0 HB2 ARG A 2 6.077 -0.596 1.189 1.00 0.00 H new ATOM 0 HB3 ARG A 2 7.526 -0.416 2.158 1.00 0.00 H new ATOM 0 HG2 ARG A 2 6.160 -0.537 4.250 1.00 0.00 H new ATOM 0 HG3 ARG A 2 4.694 -0.669 3.299 1.00 0.00 H new ATOM 0 HD2 ARG A 2 5.544 -2.780 2.260 1.00 0.00 H new ATOM 0 HD3 ARG A 2 7.031 -2.643 3.178 1.00 0.00 H new ATOM 0 HE ARG A 2 4.820 -2.546 5.013 1.00 0.00 H new ATOM 0 HH11 ARG A 2 6.521 -4.669 2.793 1.00 0.00 H new ATOM 0 HH12 ARG A 2 6.131 -6.136 3.696 1.00 0.00 H new ATOM 0 HH21 ARG A 2 4.334 -4.439 6.168 1.00 0.00 H new ATOM 0 HH22 ARG A 2 4.905 -6.007 5.589 1.00 0.00 H new ATOM 34 N ILE A 3 6.811 2.024 -0.022 1.00 0.00 N ATOM 35 CA ILE A 3 7.634 2.686 -1.029 1.00 0.00 C ATOM 36 C ILE A 3 7.745 4.178 -0.731 1.00 0.00 C ATOM 37 O ILE A 3 8.698 4.834 -1.153 1.00 0.00 O ATOM 38 CB ILE A 3 7.023 2.482 -2.415 1.00 0.00 C ATOM 39 CG1 ILE A 3 6.883 0.982 -2.688 1.00 0.00 C ATOM 40 CG2 ILE A 3 7.933 3.112 -3.470 1.00 0.00 C ATOM 41 CD1 ILE A 3 8.271 0.342 -2.752 1.00 0.00 C ATOM 0 H ILE A 3 5.969 1.579 -0.387 1.00 0.00 H new ATOM 0 HA ILE A 3 8.632 2.248 -1.005 1.00 0.00 H new ATOM 0 HB ILE A 3 6.041 2.954 -2.457 1.00 0.00 H new ATOM 0 HG12 ILE A 3 6.291 0.513 -1.903 1.00 0.00 H new ATOM 0 HG13 ILE A 3 6.353 0.821 -3.627 1.00 0.00 H new ATOM 0 HG21 ILE A 3 7.498 2.967 -4.459 1.00 0.00 H new ATOM 0 HG22 ILE A 3 8.036 4.179 -3.272 1.00 0.00 H new ATOM 0 HG23 ILE A 3 8.915 2.640 -3.433 1.00 0.00 H new ATOM 0 HD11 ILE A 3 8.171 -0.726 -2.946 1.00 0.00 H new ATOM 0 HD12 ILE A 3 8.848 0.804 -3.553 1.00 0.00 H new ATOM 0 HD13 ILE A 3 8.785 0.491 -1.802 1.00 0.00 H new ATOM 53 N ASP A 4 6.768 4.707 -0.002 1.00 0.00 N ATOM 54 CA ASP A 4 6.773 6.123 0.344 1.00 0.00 C ATOM 55 C ASP A 4 8.049 6.479 1.099 1.00 0.00 C ATOM 56 O ASP A 4 8.050 6.564 2.327 1.00 0.00 O ATOM 57 CB ASP A 4 5.558 6.451 1.214 1.00 0.00 C ATOM 58 CG ASP A 4 4.285 6.389 0.378 1.00 0.00 C ATOM 59 OD1 ASP A 4 4.398 6.365 -0.835 1.00 0.00 O ATOM 60 OD2 ASP A 4 3.215 6.363 0.964 1.00 0.00 O1- ATOM 0 H ASP A 4 5.970 4.183 0.357 1.00 0.00 H new ATOM 0 HA ASP A 4 6.729 6.706 -0.576 1.00 0.00 H new ATOM 0 HB2 ASP A 4 5.493 5.746 2.043 1.00 0.00 H new ATOM 0 HB3 ASP A 4 5.669 7.444 1.649 1.00 0.00 H new HETATM 65 N DBU A 5 9.131 6.688 0.357 1.00 0.00 N HETATM 66 CA DBU A 5 10.370 7.022 0.942 1.00 0.00 C HETATM 67 CB DBU A 5 10.619 7.820 2.065 1.00 0.00 C HETATM 68 CG DBU A 5 9.554 8.496 2.895 1.00 0.00 C HETATM 69 C DBU A 5 11.502 6.388 0.173 1.00 0.00 C HETATM 70 O DBU A 5 12.531 7.012 -0.094 1.00 0.00 O HETATM 0 HG3 DBU A 5 8.984 9.181 2.267 1.00 0.00 H new HETATM 0 HG2 DBU A 5 8.885 7.743 3.311 1.00 0.00 H new HETATM 0 HG1 DBU A 5 10.024 9.052 3.706 1.00 0.00 H new HETATM 0 HB DBU A 5 11.658 7.964 2.362 1.00 0.00 H new HETATM 0 H2 DBU A 5 9.102 6.090 -0.469 1.00 0.00 H new ATOM 76 N CYS A 6 11.311 5.126 -0.190 1.00 0.00 N ATOM 77 CA CYS A 6 12.325 4.397 -0.938 1.00 0.00 C ATOM 78 C CYS A 6 11.715 3.746 -2.172 1.00 0.00 C ATOM 79 O CYS A 6 11.359 2.568 -2.156 1.00 0.00 O ATOM 80 CB CYS A 6 12.953 3.323 -0.053 1.00 0.00 C ATOM 81 SG CYS A 6 11.660 2.316 0.715 1.00 0.00 S ATOM 0 H CYS A 6 10.469 4.590 0.020 1.00 0.00 H new ATOM 0 HA CYS A 6 13.093 5.103 -1.255 1.00 0.00 H new ATOM 0 HB2 CYS A 6 13.612 2.691 -0.648 1.00 0.00 H new ATOM 0 HB3 CYS A 6 13.568 3.789 0.717 1.00 0.00 H new ATOM 86 N PRO A 7 11.592 4.494 -3.232 1.00 0.00 N ATOM 87 CA PRO A 7 11.011 3.993 -4.510 1.00 0.00 C ATOM 88 C PRO A 7 11.966 3.057 -5.244 1.00 0.00 C ATOM 89 O PRO A 7 12.077 3.103 -6.468 1.00 0.00 O ATOM 90 CB PRO A 7 10.765 5.268 -5.319 1.00 0.00 C ATOM 91 CG PRO A 7 11.738 6.270 -4.788 1.00 0.00 C ATOM 92 CD PRO A 7 11.996 5.905 -3.326 1.00 0.00 C ATOM 0 HA PRO A 7 10.107 3.405 -4.349 1.00 0.00 H new ATOM 0 HB2 PRO A 7 10.922 5.094 -6.384 1.00 0.00 H new ATOM 0 HB3 PRO A 7 9.739 5.616 -5.201 1.00 0.00 H new ATOM 0 HG2 PRO A 7 12.665 6.249 -5.361 1.00 0.00 H new ATOM 0 HG3 PRO A 7 11.336 7.280 -4.869 1.00 0.00 H new ATOM 0 HD2 PRO A 7 13.045 6.038 -3.061 1.00 0.00 H new ATOM 0 HD3 PRO A 7 11.415 6.532 -2.650 1.00 0.00 H new ATOM 100 N ALA A 8 12.653 2.207 -4.485 1.00 0.00 N ATOM 101 CA ALA A 8 13.596 1.265 -5.080 1.00 0.00 C ATOM 102 C ALA A 8 13.051 -0.158 -5.000 1.00 0.00 C ATOM 103 O ALA A 8 13.319 -0.984 -5.872 1.00 0.00 O ATOM 104 CB ALA A 8 14.939 1.341 -4.353 1.00 0.00 C ATOM 0 H ALA A 8 12.576 2.151 -3.469 1.00 0.00 H new ATOM 0 HA ALA A 8 13.736 1.531 -6.128 1.00 0.00 H new ATOM 0 HB1 ALA A 8 15.637 0.635 -4.803 1.00 0.00 H new ATOM 0 HB2 ALA A 8 15.341 2.351 -4.435 1.00 0.00 H new ATOM 0 HB3 ALA A 8 14.798 1.091 -3.301 1.00 0.00 H new ATOM 110 N GLY A 9 12.285 -0.433 -3.951 1.00 0.00 N ATOM 111 CA GLY A 9 11.707 -1.758 -3.768 1.00 0.00 C ATOM 112 C GLY A 9 10.607 -1.731 -2.712 1.00 0.00 C ATOM 113 O GLY A 9 10.559 -0.829 -1.875 1.00 0.00 O ATOM 0 H GLY A 9 12.051 0.238 -3.219 1.00 0.00 H new ATOM 0 HA2 GLY A 9 11.300 -2.115 -4.714 1.00 0.00 H new ATOM 0 HA3 GLY A 9 12.485 -2.461 -3.470 1.00 0.00 H new ATOM 117 N GLY A 10 9.728 -2.725 -2.756 1.00 0.00 N ATOM 118 CA GLY A 10 8.634 -2.808 -1.795 1.00 0.00 C ATOM 119 C GLY A 10 9.168 -2.976 -0.378 1.00 0.00 C ATOM 120 O GLY A 10 8.543 -2.537 0.587 1.00 0.00 O ATOM 0 H GLY A 10 9.750 -3.480 -3.441 1.00 0.00 H new ATOM 0 HA2 GLY A 10 8.024 -1.907 -1.854 1.00 0.00 H new ATOM 0 HA3 GLY A 10 7.987 -3.648 -2.046 1.00 0.00 H new ATOM 124 N GLY A 11 10.326 -3.619 -0.259 1.00 0.00 N ATOM 125 CA GLY A 11 10.933 -3.845 1.048 1.00 0.00 C ATOM 126 C GLY A 11 11.165 -2.528 1.779 1.00 0.00 C ATOM 127 O GLY A 11 10.881 -2.408 2.973 1.00 0.00 O ATOM 0 H GLY A 11 10.859 -3.990 -1.045 1.00 0.00 H new ATOM 0 HA2 GLY A 11 10.287 -4.488 1.646 1.00 0.00 H new ATOM 0 HA3 GLY A 11 11.881 -4.369 0.927 1.00 0.00 H new HETATM 131 N DBB A 12 11.681 -1.544 1.056 1.00 0.00 N HETATM 132 CA DBB A 12 11.950 -0.237 1.640 1.00 0.00 C HETATM 133 C DBB A 12 12.947 -0.363 2.786 1.00 0.00 C HETATM 134 O DBB A 12 13.076 0.535 3.616 1.00 0.00 O HETATM 135 CB DBB A 12 12.494 0.716 0.564 1.00 0.00 C HETATM 136 CG DBB A 12 14.006 0.896 0.739 1.00 0.00 C HETATM 0 HG3 DBB A 12 14.211 1.314 1.725 1.00 0.00 H new HETATM 0 HG2 DBB A 12 14.501 -0.071 0.645 1.00 0.00 H new HETATM 0 HG1 DBB A 12 14.383 1.573 -0.028 1.00 0.00 H new HETATM 0 HB3 DBB A 12 12.279 0.318 -0.428 1.00 0.00 H new HETATM 0 HA DBB A 12 11.019 0.170 2.035 1.00 0.00 H new HETATM 143 N DAL A 13 13.656 -1.479 2.811 1.00 0.00 N HETATM 144 CA DAL A 13 14.650 -1.717 3.842 1.00 0.00 C HETATM 145 CB DAL A 13 13.985 -1.748 5.215 1.00 0.00 C HETATM 146 C DAL A 13 15.725 -0.622 3.801 1.00 0.00 C HETATM 147 O DAL A 13 15.520 0.419 3.176 1.00 0.00 O HETATM 0 HB3 DAL A 13 13.496 -0.792 5.404 1.00 0.00 H new HETATM 0 HB2 DAL A 13 13.244 -2.547 5.242 1.00 0.00 H new HETATM 0 HA DAL A 13 15.123 -2.682 3.659 1.00 0.00 H new ATOM 152 N GLU A 14 16.864 -0.851 4.461 1.00 0.00 N ATOM 153 CA GLU A 14 17.935 0.136 4.468 1.00 0.00 C ATOM 154 C GLU A 14 18.072 0.790 3.096 1.00 0.00 C ATOM 155 O GLU A 14 18.621 1.885 2.972 1.00 0.00 O ATOM 156 CB GLU A 14 19.254 -0.538 4.847 1.00 0.00 C ATOM 157 CG GLU A 14 20.377 0.501 4.851 1.00 0.00 C ATOM 158 CD GLU A 14 21.692 -0.154 5.261 1.00 0.00 C ATOM 159 OE1 GLU A 14 21.643 -1.252 5.793 1.00 0.00 O ATOM 160 OE2 GLU A 14 22.726 0.451 5.037 1.00 0.00 O1- ATOM 0 H GLU A 14 17.062 -1.701 4.989 1.00 0.00 H new ATOM 0 HA GLU A 14 17.693 0.906 5.200 1.00 0.00 H new ATOM 0 HB2 GLU A 14 19.169 -1.000 5.830 1.00 0.00 H new ATOM 0 HB3 GLU A 14 19.484 -1.334 4.139 1.00 0.00 H new ATOM 0 HG2 GLU A 14 20.476 0.946 3.861 1.00 0.00 H new ATOM 0 HG3 GLU A 14 20.133 1.309 5.540 1.00 0.00 H new ATOM 167 N GLN A 15 17.564 0.114 2.069 1.00 0.00 N ATOM 168 CA GLN A 15 17.635 0.642 0.711 1.00 0.00 C ATOM 169 C GLN A 15 17.052 2.050 0.657 1.00 0.00 C ATOM 170 O GLN A 15 17.177 2.746 -0.352 1.00 0.00 O ATOM 171 CB GLN A 15 16.865 -0.274 -0.250 1.00 0.00 C ATOM 172 CG GLN A 15 17.558 -1.634 -0.319 1.00 0.00 C ATOM 173 CD GLN A 15 18.975 -1.470 -0.855 1.00 0.00 C ATOM 174 OE1 GLN A 15 19.182 -0.813 -1.876 1.00 0.00 O ATOM 175 NE2 GLN A 15 19.969 -2.037 -0.228 1.00 0.00 N ATOM 0 H GLN A 15 17.103 -0.792 2.150 1.00 0.00 H new ATOM 0 HA GLN A 15 18.682 0.682 0.409 1.00 0.00 H new ATOM 0 HB2 GLN A 15 15.837 -0.394 0.090 1.00 0.00 H new ATOM 0 HB3 GLN A 15 16.822 0.175 -1.242 1.00 0.00 H new ATOM 0 HG2 GLN A 15 17.585 -2.088 0.671 1.00 0.00 H new ATOM 0 HG3 GLN A 15 16.992 -2.307 -0.963 1.00 0.00 H new ATOM 0 HE21 GLN A 15 19.795 -2.581 0.617 1.00 0.00 H new ATOM 0 HE22 GLN A 15 20.920 -1.937 -0.583 1.00 0.00 H new HETATM 184 N DBB A 16 16.421 2.466 1.748 1.00 0.00 N HETATM 185 CA DBB A 16 15.824 3.794 1.816 1.00 0.00 C HETATM 186 C DBB A 16 14.550 3.760 2.654 1.00 0.00 C HETATM 187 O DBB A 16 14.165 2.708 3.165 1.00 0.00 O HETATM 188 CB DBB A 16 16.819 4.782 2.421 1.00 0.00 C HETATM 189 CG DBB A 16 16.686 6.138 1.725 1.00 0.00 C HETATM 0 HG3 DBB A 16 16.893 6.023 0.661 1.00 0.00 H new HETATM 0 HG2 DBB A 16 15.673 6.518 1.859 1.00 0.00 H new HETATM 0 HG1 DBB A 16 17.397 6.841 2.159 1.00 0.00 H new HETATM 0 HB2 DBB A 16 17.835 4.404 2.310 1.00 0.00 H new HETATM 0 HA DBB A 16 15.570 4.116 0.806 1.00 0.00 H new HETATM 0 H DBB A 16 15.977 1.682 2.226 1.00 0.00 H new ATOM 196 N GLY A 17 13.904 4.919 2.780 1.00 0.00 N ATOM 197 CA GLY A 17 12.664 5.021 3.545 1.00 0.00 C ATOM 198 C GLY A 17 12.423 3.763 4.365 1.00 0.00 C ATOM 199 O GLY A 17 13.290 3.331 5.124 1.00 0.00 O ATOM 0 H GLY A 17 14.218 5.796 2.364 1.00 0.00 H new ATOM 0 HA2 GLY A 17 12.711 5.887 4.206 1.00 0.00 H new ATOM 0 HA3 GLY A 17 11.826 5.183 2.866 1.00 0.00 H new HETATM 203 N DBU A 18 11.243 3.172 4.197 1.00 0.00 N HETATM 204 CA DBU A 18 10.915 1.991 4.895 1.00 0.00 C HETATM 205 CB DBU A 18 10.041 0.967 4.509 1.00 0.00 C HETATM 206 CG DBU A 18 9.251 0.929 3.220 1.00 0.00 C HETATM 207 C DBU A 18 11.651 1.919 6.213 1.00 0.00 C HETATM 208 O DBU A 18 11.318 2.615 7.173 1.00 0.00 O HETATM 0 HG3 DBU A 18 8.591 1.795 3.172 1.00 0.00 H new HETATM 0 HG2 DBU A 18 9.936 0.948 2.373 1.00 0.00 H new HETATM 0 HG1 DBU A 18 8.656 0.017 3.185 1.00 0.00 H new HETATM 0 HB DBU A 18 9.920 0.128 5.194 1.00 0.00 H new HETATM 0 H DBU A 18 10.821 3.361 3.288 1.00 0.00 H new ATOM 214 N CYS A 19 12.666 1.063 6.257 1.00 0.00 N ATOM 215 CA CYS A 19 13.456 0.889 7.469 1.00 0.00 C ATOM 216 C CYS A 19 14.730 1.731 7.435 1.00 0.00 C ATOM 217 O CYS A 19 15.399 1.894 8.454 1.00 0.00 O ATOM 218 CB CYS A 19 13.820 -0.589 7.638 1.00 0.00 C ATOM 219 SG CYS A 19 15.105 -1.055 6.453 1.00 0.00 S ATOM 0 H CYS A 19 12.960 0.482 5.472 1.00 0.00 H new ATOM 0 HA CYS A 19 12.854 1.224 8.314 1.00 0.00 H new ATOM 0 HB2 CYS A 19 14.169 -0.771 8.654 1.00 0.00 H new ATOM 0 HB3 CYS A 19 12.936 -1.208 7.489 1.00 0.00 H new ATOM 224 N CYS A 20 15.068 2.260 6.262 1.00 0.00 N ATOM 225 CA CYS A 20 16.272 3.074 6.134 1.00 0.00 C ATOM 226 C CYS A 20 16.067 4.439 6.785 1.00 0.00 C ATOM 227 O CYS A 20 14.923 4.813 6.982 1.00 0.00 O ATOM 228 CB CYS A 20 16.633 3.249 4.656 1.00 0.00 C ATOM 229 SG CYS A 20 16.469 4.989 4.182 1.00 0.00 S ATOM 230 OXT CYS A 20 17.057 5.093 7.074 1.00 0.00 O ATOM 0 H CYS A 20 14.535 2.142 5.400 1.00 0.00 H new ATOM 0 HA CYS A 20 17.090 2.565 6.643 1.00 0.00 H new ATOM 0 HB2 CYS A 20 17.654 2.910 4.480 1.00 0.00 H new ATOM 0 HB3 CYS A 20 15.981 2.632 4.038 1.00 0.00 H new TER 235 CYS A 20