USER MOD reduce.3.24.130724 H: found=0, std=0, add=105, 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 HB3 : A 13 DAL CB : A 19 CYS SG :(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 NoAdj-H: A 18 DBU H : 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 5.857 9.505 3.391 1.00 0.00 N ATOM 2 CA GLY A 1 6.568 8.889 2.232 1.00 0.00 C ATOM 3 C GLY A 1 7.403 7.709 2.715 1.00 0.00 C ATOM 4 O GLY A 1 8.629 7.785 2.771 1.00 0.00 O ATOM 0 H1 GLY A 1 5.287 10.310 3.061 1.00 0.00 H new ATOM 0 H2 GLY A 1 5.234 8.798 3.832 1.00 0.00 H new ATOM 0 H3 GLY A 1 6.553 9.837 4.089 1.00 0.00 H new ATOM 0 HA2 GLY A 1 5.847 8.556 1.485 1.00 0.00 H new ATOM 0 HA3 GLY A 1 7.208 9.628 1.750 1.00 0.00 H new ATOM 10 N ARG A 2 6.730 6.617 3.060 1.00 0.00 N ATOM 11 CA ARG A 2 7.421 5.425 3.535 1.00 0.00 C ATOM 12 C ARG A 2 8.391 4.922 2.473 1.00 0.00 C ATOM 13 O ARG A 2 9.524 4.552 2.775 1.00 0.00 O ATOM 14 CB ARG A 2 6.402 4.333 3.874 1.00 0.00 C ATOM 15 CG ARG A 2 7.105 3.177 4.586 1.00 0.00 C ATOM 16 CD ARG A 2 6.166 2.582 5.636 1.00 0.00 C ATOM 17 NE ARG A 2 5.995 3.522 6.740 1.00 0.00 N ATOM 18 CZ ARG A 2 5.033 3.361 7.644 1.00 0.00 C ATOM 19 NH1 ARG A 2 4.214 2.348 7.555 1.00 0.00 N1+ ATOM 20 NH2 ARG A 2 4.907 4.220 8.619 1.00 0.00 N ATOM 0 H ARG A 2 5.714 6.533 3.020 1.00 0.00 H new ATOM 0 HA ARG A 2 7.985 5.677 4.433 1.00 0.00 H new ATOM 0 HB2 ARG A 2 5.616 4.740 4.510 1.00 0.00 H new ATOM 0 HB3 ARG A 2 5.922 3.974 2.963 1.00 0.00 H new ATOM 0 HG2 ARG A 2 7.393 2.412 3.865 1.00 0.00 H new ATOM 0 HG3 ARG A 2 8.021 3.530 5.059 1.00 0.00 H new ATOM 0 HD2 ARG A 2 5.199 2.357 5.186 1.00 0.00 H new ATOM 0 HD3 ARG A 2 6.572 1.641 6.008 1.00 0.00 H new ATOM 0 HE ARG A 2 6.627 4.319 6.820 1.00 0.00 H new ATOM 0 HH11 ARG A 2 4.312 1.679 6.791 1.00 0.00 H new ATOM 0 HH12 ARG A 2 3.477 2.226 8.249 1.00 0.00 H new ATOM 0 HH21 ARG A 2 5.546 5.013 8.686 1.00 0.00 H new ATOM 0 HH22 ARG A 2 4.170 4.099 9.314 1.00 0.00 H new ATOM 34 N ILE A 3 7.935 4.924 1.228 1.00 0.00 N ATOM 35 CA ILE A 3 8.761 4.485 0.109 1.00 0.00 C ATOM 36 C ILE A 3 9.298 5.696 -0.649 1.00 0.00 C ATOM 37 O ILE A 3 10.024 5.556 -1.632 1.00 0.00 O ATOM 38 CB ILE A 3 7.931 3.610 -0.832 1.00 0.00 C ATOM 39 CG1 ILE A 3 6.619 4.328 -1.166 1.00 0.00 C ATOM 40 CG2 ILE A 3 7.623 2.274 -0.155 1.00 0.00 C ATOM 41 CD1 ILE A 3 5.706 3.382 -1.939 1.00 0.00 C ATOM 0 H ILE A 3 6.996 5.225 0.966 1.00 0.00 H new ATOM 0 HA ILE A 3 9.601 3.905 0.491 1.00 0.00 H new ATOM 0 HB ILE A 3 8.493 3.428 -1.748 1.00 0.00 H new ATOM 0 HG12 ILE A 3 6.128 4.657 -0.250 1.00 0.00 H new ATOM 0 HG13 ILE A 3 6.821 5.221 -1.758 1.00 0.00 H new ATOM 0 HG21 ILE A 3 7.032 1.653 -0.828 1.00 0.00 H new ATOM 0 HG22 ILE A 3 8.556 1.764 0.084 1.00 0.00 H new ATOM 0 HG23 ILE A 3 7.061 2.452 0.762 1.00 0.00 H new ATOM 0 HD11 ILE A 3 4.772 3.891 -2.177 1.00 0.00 H new ATOM 0 HD12 ILE A 3 6.198 3.075 -2.862 1.00 0.00 H new ATOM 0 HD13 ILE A 3 5.495 2.503 -1.331 1.00 0.00 H new ATOM 53 N ASP A 4 8.926 6.887 -0.181 1.00 0.00 N ATOM 54 CA ASP A 4 9.366 8.124 -0.819 1.00 0.00 C ATOM 55 C ASP A 4 10.884 8.269 -0.744 1.00 0.00 C ATOM 56 O ASP A 4 11.529 8.646 -1.722 1.00 0.00 O ATOM 57 CB ASP A 4 8.705 9.321 -0.134 1.00 0.00 C ATOM 58 CG ASP A 4 9.144 10.617 -0.806 1.00 0.00 C ATOM 59 OD1 ASP A 4 10.012 10.552 -1.660 1.00 0.00 O ATOM 60 OD2 ASP A 4 8.609 11.654 -0.456 1.00 0.00 O1- ATOM 0 H ASP A 4 8.325 7.020 0.632 1.00 0.00 H new ATOM 0 HA ASP A 4 9.073 8.090 -1.868 1.00 0.00 H new ATOM 0 HB2 ASP A 4 7.620 9.225 -0.184 1.00 0.00 H new ATOM 0 HB3 ASP A 4 8.975 9.340 0.922 1.00 0.00 H new HETATM 65 N DBU A 5 11.449 7.964 0.419 1.00 0.00 N HETATM 66 CA DBU A 5 12.848 8.068 0.577 1.00 0.00 C HETATM 67 CB DBU A 5 13.597 9.037 1.255 1.00 0.00 C HETATM 68 CG DBU A 5 13.019 10.222 1.988 1.00 0.00 C HETATM 69 C DBU A 5 13.515 6.915 -0.130 1.00 0.00 C HETATM 70 O DBU A 5 14.542 7.050 -0.796 1.00 0.00 O HETATM 0 HG3 DBU A 5 12.454 10.841 1.291 1.00 0.00 H new HETATM 0 HG2 DBU A 5 12.358 9.872 2.781 1.00 0.00 H new HETATM 0 HG1 DBU A 5 13.827 10.811 2.423 1.00 0.00 H new HETATM 0 HB DBU A 5 14.681 8.927 1.253 1.00 0.00 H new ATOM 76 N CYS A 6 12.900 5.747 0.022 1.00 0.00 N ATOM 77 CA CYS A 6 13.414 4.534 -0.601 1.00 0.00 C ATOM 78 C CYS A 6 13.037 4.499 -2.081 1.00 0.00 C ATOM 79 O CYS A 6 12.059 5.118 -2.499 1.00 0.00 O ATOM 80 CB CYS A 6 12.843 3.305 0.115 1.00 0.00 C ATOM 81 SG CYS A 6 14.138 2.066 0.350 1.00 0.00 S ATOM 0 H CYS A 6 12.049 5.615 0.569 1.00 0.00 H new ATOM 0 HA CYS A 6 14.501 4.526 -0.518 1.00 0.00 H new ATOM 0 HB2 CYS A 6 12.428 3.597 1.080 1.00 0.00 H new ATOM 0 HB3 CYS A 6 12.025 2.882 -0.468 1.00 0.00 H new ATOM 86 N PRO A 7 13.799 3.792 -2.869 1.00 0.00 N ATOM 87 CA PRO A 7 13.563 3.669 -4.339 1.00 0.00 C ATOM 88 C PRO A 7 12.177 3.117 -4.657 1.00 0.00 C ATOM 89 O PRO A 7 11.638 3.366 -5.735 1.00 0.00 O ATOM 90 CB PRO A 7 14.651 2.697 -4.808 1.00 0.00 C ATOM 91 CG PRO A 7 15.705 2.742 -3.753 1.00 0.00 C ATOM 92 CD PRO A 7 14.981 3.031 -2.443 1.00 0.00 C ATOM 0 HA PRO A 7 13.606 4.638 -4.837 1.00 0.00 H new ATOM 0 HB2 PRO A 7 14.254 1.689 -4.923 1.00 0.00 H new ATOM 0 HB3 PRO A 7 15.052 2.994 -5.777 1.00 0.00 H new ATOM 0 HG2 PRO A 7 16.244 1.796 -3.700 1.00 0.00 H new ATOM 0 HG3 PRO A 7 16.441 3.516 -3.970 1.00 0.00 H new ATOM 0 HD2 PRO A 7 14.703 2.112 -1.926 1.00 0.00 H new ATOM 0 HD3 PRO A 7 15.604 3.606 -1.758 1.00 0.00 H new ATOM 100 N ALA A 8 11.621 2.357 -3.711 1.00 0.00 N ATOM 101 CA ALA A 8 10.301 1.750 -3.880 1.00 0.00 C ATOM 102 C ALA A 8 10.450 0.288 -4.280 1.00 0.00 C ATOM 103 O ALA A 8 9.797 -0.186 -5.210 1.00 0.00 O ATOM 104 CB ALA A 8 9.484 2.498 -4.935 1.00 0.00 C ATOM 0 H ALA A 8 12.067 2.147 -2.818 1.00 0.00 H new ATOM 0 HA ALA A 8 9.771 1.814 -2.929 1.00 0.00 H new ATOM 0 HB1 ALA A 8 8.507 2.026 -5.041 1.00 0.00 H new ATOM 0 HB2 ALA A 8 9.354 3.535 -4.627 1.00 0.00 H new ATOM 0 HB3 ALA A 8 10.008 2.466 -5.890 1.00 0.00 H new ATOM 110 N GLY A 9 11.319 -0.417 -3.566 1.00 0.00 N ATOM 111 CA GLY A 9 11.562 -1.828 -3.840 1.00 0.00 C ATOM 112 C GLY A 9 10.738 -2.705 -2.908 1.00 0.00 C ATOM 113 O GLY A 9 11.064 -3.872 -2.685 1.00 0.00 O ATOM 0 H GLY A 9 11.866 -0.036 -2.794 1.00 0.00 H new ATOM 0 HA2 GLY A 9 11.309 -2.051 -4.876 1.00 0.00 H new ATOM 0 HA3 GLY A 9 12.622 -2.051 -3.715 1.00 0.00 H new ATOM 117 N GLY A 10 9.677 -2.129 -2.352 1.00 0.00 N ATOM 118 CA GLY A 10 8.821 -2.861 -1.427 1.00 0.00 C ATOM 119 C GLY A 10 9.486 -2.938 -0.062 1.00 0.00 C ATOM 120 O GLY A 10 8.941 -2.471 0.939 1.00 0.00 O ATOM 0 H GLY A 10 9.391 -1.165 -2.524 1.00 0.00 H new ATOM 0 HA2 GLY A 10 7.854 -2.366 -1.343 1.00 0.00 H new ATOM 0 HA3 GLY A 10 8.633 -3.865 -1.808 1.00 0.00 H new ATOM 124 N GLY A 11 10.683 -3.510 -0.039 1.00 0.00 N ATOM 125 CA GLY A 11 11.440 -3.623 1.197 1.00 0.00 C ATOM 126 C GLY A 11 11.824 -2.245 1.701 1.00 0.00 C ATOM 127 O GLY A 11 11.920 -2.008 2.905 1.00 0.00 O ATOM 0 H GLY A 11 11.147 -3.901 -0.859 1.00 0.00 H new ATOM 0 HA2 GLY A 11 10.847 -4.142 1.950 1.00 0.00 H new ATOM 0 HA3 GLY A 11 12.336 -4.221 1.030 1.00 0.00 H new HETATM 131 N DBB A 12 12.072 -1.346 0.757 1.00 0.00 N HETATM 132 CA DBB A 12 12.480 0.005 1.090 1.00 0.00 C HETATM 133 C DBB A 12 13.455 -0.067 2.253 1.00 0.00 C HETATM 134 O DBB A 12 13.577 0.858 3.054 1.00 0.00 O HETATM 135 CB DBB A 12 13.140 0.641 -0.138 1.00 0.00 C HETATM 136 CG DBB A 12 14.015 -0.404 -0.826 1.00 0.00 C HETATM 0 HG3 DBB A 12 14.782 -0.749 -0.133 1.00 0.00 H new HETATM 0 HG2 DBB A 12 13.399 -1.248 -1.135 1.00 0.00 H new HETATM 0 HG1 DBB A 12 14.490 0.038 -1.702 1.00 0.00 H new HETATM 0 HB3 DBB A 12 12.379 1.008 -0.827 1.00 0.00 H new HETATM 0 HA DBB A 12 11.624 0.615 1.377 1.00 0.00 H new HETATM 0 H1 DBB A 12 11.413 -1.507 -0.005 1.00 0.00 H new HETATM 143 N DAL A 13 14.128 -1.202 2.333 1.00 0.00 N HETATM 144 CA DAL A 13 15.089 -1.455 3.393 1.00 0.00 C HETATM 145 CB DAL A 13 14.350 -1.651 4.711 1.00 0.00 C HETATM 146 C DAL A 13 16.080 -0.297 3.502 1.00 0.00 C HETATM 147 O DAL A 13 15.796 0.803 3.026 1.00 0.00 O HETATM 0 HB2 DAL A 13 13.672 -2.500 4.625 1.00 0.00 H new HETATM 0 HA DAL A 13 15.650 -2.360 3.160 1.00 0.00 H new ATOM 152 N GLU A 14 17.250 -0.535 4.107 1.00 0.00 N ATOM 153 CA GLU A 14 18.239 0.526 4.220 1.00 0.00 C ATOM 154 C GLU A 14 18.279 1.306 2.912 1.00 0.00 C ATOM 155 O GLU A 14 18.701 2.461 2.871 1.00 0.00 O ATOM 156 CB GLU A 14 19.617 -0.067 4.514 1.00 0.00 C ATOM 157 CG GLU A 14 20.649 1.058 4.598 1.00 0.00 C ATOM 158 CD GLU A 14 20.399 1.901 5.844 1.00 0.00 C ATOM 159 OE1 GLU A 14 19.558 1.512 6.639 1.00 0.00 O ATOM 160 OE2 GLU A 14 21.050 2.924 5.985 1.00 0.00 O1- ATOM 0 H GLU A 14 17.524 -1.429 4.513 1.00 0.00 H new ATOM 0 HA GLU A 14 17.966 1.192 5.039 1.00 0.00 H new ATOM 0 HB2 GLU A 14 19.593 -0.623 5.451 1.00 0.00 H new ATOM 0 HB3 GLU A 14 19.895 -0.773 3.731 1.00 0.00 H new ATOM 0 HG2 GLU A 14 21.655 0.639 4.628 1.00 0.00 H new ATOM 0 HG3 GLU A 14 20.591 1.684 3.707 1.00 0.00 H new ATOM 167 N GLN A 15 17.809 0.660 1.846 1.00 0.00 N ATOM 168 CA GLN A 15 17.759 1.281 0.531 1.00 0.00 C ATOM 169 C GLN A 15 17.046 2.631 0.606 1.00 0.00 C ATOM 170 O GLN A 15 17.061 3.403 -0.353 1.00 0.00 O ATOM 171 CB GLN A 15 17.029 0.348 -0.445 1.00 0.00 C ATOM 172 CG GLN A 15 17.960 -0.804 -0.831 1.00 0.00 C ATOM 173 CD GLN A 15 17.263 -1.731 -1.820 1.00 0.00 C ATOM 174 OE1 GLN A 15 17.277 -1.480 -3.026 1.00 0.00 O ATOM 175 NE2 GLN A 15 16.654 -2.799 -1.381 1.00 0.00 N ATOM 0 H GLN A 15 17.457 -0.297 1.872 1.00 0.00 H new ATOM 0 HA GLN A 15 18.776 1.451 0.176 1.00 0.00 H new ATOM 0 HB2 GLN A 15 16.121 -0.041 0.015 1.00 0.00 H new ATOM 0 HB3 GLN A 15 16.724 0.899 -1.335 1.00 0.00 H new ATOM 0 HG2 GLN A 15 18.875 -0.410 -1.273 1.00 0.00 H new ATOM 0 HG3 GLN A 15 18.250 -1.361 0.060 1.00 0.00 H new ATOM 0 HE21 GLN A 15 16.643 -3.006 -0.382 1.00 0.00 H new ATOM 0 HE22 GLN A 15 16.189 -3.427 -2.037 1.00 0.00 H new HETATM 184 N DBB A 16 16.433 2.912 1.755 1.00 0.00 N HETATM 185 CA DBB A 16 15.726 4.175 1.948 1.00 0.00 C HETATM 186 C DBB A 16 14.395 3.957 2.661 1.00 0.00 C HETATM 187 O DBB A 16 14.210 2.960 3.360 1.00 0.00 O HETATM 188 CB DBB A 16 16.591 5.136 2.770 1.00 0.00 C HETATM 189 CG DBB A 16 15.718 6.269 3.317 1.00 0.00 C HETATM 0 HG3 DBB A 16 15.262 6.810 2.488 1.00 0.00 H new HETATM 0 HG2 DBB A 16 14.936 5.852 3.951 1.00 0.00 H new HETATM 0 HG1 DBB A 16 16.333 6.953 3.902 1.00 0.00 H new HETATM 0 HB2 DBB A 16 17.389 5.544 2.150 1.00 0.00 H new HETATM 0 HA DBB A 16 15.527 4.604 0.966 1.00 0.00 H new HETATM 0 H DBB A 16 16.019 2.040 2.085 1.00 0.00 H new ATOM 196 N GLY A 17 13.475 4.900 2.484 1.00 0.00 N ATOM 197 CA GLY A 17 12.164 4.811 3.120 1.00 0.00 C ATOM 198 C GLY A 17 11.804 3.362 3.439 1.00 0.00 C ATOM 199 O GLY A 17 12.102 2.453 2.668 1.00 0.00 O ATOM 0 H GLY A 17 13.611 5.731 1.908 1.00 0.00 H new ATOM 0 HA2 GLY A 17 12.161 5.400 4.037 1.00 0.00 H new ATOM 0 HA3 GLY A 17 11.408 5.240 2.463 1.00 0.00 H new HETATM 203 N DBU A 18 11.159 3.154 4.581 1.00 0.00 N HETATM 204 CA DBU A 18 10.791 1.845 4.954 1.00 0.00 C HETATM 205 CB DBU A 18 9.954 0.922 4.315 1.00 0.00 C HETATM 206 CG DBU A 18 9.217 1.134 3.015 1.00 0.00 C HETATM 207 C DBU A 18 11.466 1.488 6.254 1.00 0.00 C HETATM 208 O DBU A 18 10.895 1.581 7.342 1.00 0.00 O HETATM 0 HG3 DBU A 18 8.538 1.981 3.115 1.00 0.00 H new HETATM 0 HG2 DBU A 18 9.934 1.336 2.219 1.00 0.00 H new HETATM 0 HG1 DBU A 18 8.646 0.238 2.770 1.00 0.00 H new HETATM 0 HB DBU A 18 9.822 -0.043 4.804 1.00 0.00 H new ATOM 214 N CYS A 19 12.719 1.070 6.130 1.00 0.00 N ATOM 215 CA CYS A 19 13.505 0.687 7.294 1.00 0.00 C ATOM 216 C CYS A 19 14.753 1.553 7.404 1.00 0.00 C ATOM 217 O CYS A 19 15.487 1.483 8.392 1.00 0.00 O ATOM 218 CB CYS A 19 13.904 -0.785 7.187 1.00 0.00 C ATOM 219 SG CYS A 19 15.309 -0.957 6.069 1.00 0.00 S ATOM 0 H CYS A 19 13.210 0.988 5.240 1.00 0.00 H new ATOM 0 HA CYS A 19 12.899 0.834 8.188 1.00 0.00 H new ATOM 0 HB2 CYS A 19 14.162 -1.174 8.172 1.00 0.00 H new ATOM 0 HB3 CYS A 19 13.063 -1.374 6.822 1.00 0.00 H new ATOM 224 N CYS A 20 14.988 2.373 6.385 1.00 0.00 N ATOM 225 CA CYS A 20 16.151 3.252 6.376 1.00 0.00 C ATOM 226 C CYS A 20 16.333 3.912 7.741 1.00 0.00 C ATOM 227 O CYS A 20 15.574 4.817 8.044 1.00 0.00 O ATOM 228 CB CYS A 20 15.980 4.326 5.301 1.00 0.00 C ATOM 229 SG CYS A 20 17.363 4.234 4.137 1.00 0.00 S ATOM 230 OXT CYS A 20 17.225 3.499 8.461 1.00 0.00 O ATOM 0 H CYS A 20 14.393 2.447 5.560 1.00 0.00 H new ATOM 0 HA CYS A 20 17.037 2.656 6.155 1.00 0.00 H new ATOM 0 HB2 CYS A 20 15.036 4.183 4.774 1.00 0.00 H new ATOM 0 HB3 CYS A 20 15.942 5.314 5.760 1.00 0.00 H new TER 235 CYS A 20