USER MOD reduce.3.24.130724 H: found=0, std=0, add=104, 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 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 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 HB2 : 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 K(o=0,f=-1.8!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 7.084 4.628 7.880 1.00 0.00 N ATOM 2 CA GLY A 1 7.820 3.332 7.875 1.00 0.00 C ATOM 3 C GLY A 1 8.700 3.249 6.634 1.00 0.00 C ATOM 4 O GLY A 1 8.202 3.119 5.516 1.00 0.00 O ATOM 0 H1 GLY A 1 6.484 4.683 8.728 1.00 0.00 H new ATOM 0 H2 GLY A 1 7.765 5.414 7.886 1.00 0.00 H new ATOM 0 H3 GLY A 1 6.489 4.692 7.030 1.00 0.00 H new ATOM 0 HA2 GLY A 1 8.431 3.246 8.773 1.00 0.00 H new ATOM 0 HA3 GLY A 1 7.114 2.501 7.889 1.00 0.00 H new ATOM 10 N ARG A 2 10.012 3.333 6.837 1.00 0.00 N ATOM 11 CA ARG A 2 10.953 3.271 5.723 1.00 0.00 C ATOM 12 C ARG A 2 10.840 1.934 4.999 1.00 0.00 C ATOM 13 O ARG A 2 10.821 1.879 3.769 1.00 0.00 O ATOM 14 CB ARG A 2 12.380 3.450 6.242 1.00 0.00 C ATOM 15 CG ARG A 2 13.352 3.482 5.062 1.00 0.00 C ATOM 16 CD ARG A 2 14.782 3.635 5.582 1.00 0.00 C ATOM 17 NE ARG A 2 14.957 4.945 6.199 1.00 0.00 N ATOM 18 CZ ARG A 2 16.118 5.300 6.738 1.00 0.00 C ATOM 19 NH1 ARG A 2 17.128 4.474 6.716 1.00 0.00 N1+ ATOM 20 NH2 ARG A 2 16.248 6.474 7.293 1.00 0.00 N ATOM 0 H ARG A 2 10.445 3.443 7.754 1.00 0.00 H new ATOM 0 HA ARG A 2 10.714 4.071 5.023 1.00 0.00 H new ATOM 0 HB2 ARG A 2 12.457 4.374 6.815 1.00 0.00 H new ATOM 0 HB3 ARG A 2 12.638 2.634 6.917 1.00 0.00 H new ATOM 0 HG2 ARG A 2 13.262 2.566 4.478 1.00 0.00 H new ATOM 0 HG3 ARG A 2 13.105 4.309 4.397 1.00 0.00 H new ATOM 0 HD2 ARG A 2 14.998 2.851 6.308 1.00 0.00 H new ATOM 0 HD3 ARG A 2 15.490 3.514 4.762 1.00 0.00 H new ATOM 0 HE ARG A 2 14.175 5.599 6.217 1.00 0.00 H new ATOM 0 HH11 ARG A 2 17.026 3.555 6.285 1.00 0.00 H new ATOM 0 HH12 ARG A 2 18.019 4.747 7.130 1.00 0.00 H new ATOM 0 HH21 ARG A 2 15.458 7.119 7.313 1.00 0.00 H new ATOM 0 HH22 ARG A 2 17.140 6.747 7.707 1.00 0.00 H new ATOM 34 N ILE A 3 10.763 0.855 5.772 1.00 0.00 N ATOM 35 CA ILE A 3 10.651 -0.482 5.203 1.00 0.00 C ATOM 36 C ILE A 3 9.228 -0.741 4.719 1.00 0.00 C ATOM 37 O ILE A 3 8.927 -1.811 4.190 1.00 0.00 O ATOM 38 CB ILE A 3 11.039 -1.520 6.253 1.00 0.00 C ATOM 39 CG1 ILE A 3 12.517 -1.342 6.608 1.00 0.00 C ATOM 40 CG2 ILE A 3 10.816 -2.923 5.689 1.00 0.00 C ATOM 41 CD1 ILE A 3 12.818 -2.055 7.925 1.00 0.00 C ATOM 0 H ILE A 3 10.776 0.881 6.792 1.00 0.00 H new ATOM 0 HA ILE A 3 11.326 -0.558 4.350 1.00 0.00 H new ATOM 0 HB ILE A 3 10.427 -1.388 7.145 1.00 0.00 H new ATOM 0 HG12 ILE A 3 13.143 -1.746 5.813 1.00 0.00 H new ATOM 0 HG13 ILE A 3 12.755 -0.282 6.694 1.00 0.00 H new ATOM 0 HG21 ILE A 3 11.093 -3.665 6.438 1.00 0.00 H new ATOM 0 HG22 ILE A 3 9.765 -3.047 5.427 1.00 0.00 H new ATOM 0 HG23 ILE A 3 11.431 -3.059 4.799 1.00 0.00 H new ATOM 0 HD11 ILE A 3 13.871 -1.927 8.176 1.00 0.00 H new ATOM 0 HD12 ILE A 3 12.202 -1.630 8.718 1.00 0.00 H new ATOM 0 HD13 ILE A 3 12.596 -3.117 7.823 1.00 0.00 H new ATOM 53 N ASP A 4 8.358 0.244 4.908 1.00 0.00 N ATOM 54 CA ASP A 4 6.967 0.113 4.494 1.00 0.00 C ATOM 55 C ASP A 4 6.875 -0.100 2.986 1.00 0.00 C ATOM 56 O ASP A 4 6.079 -0.911 2.513 1.00 0.00 O ATOM 57 CB ASP A 4 6.185 1.369 4.884 1.00 0.00 C ATOM 58 CG ASP A 4 4.722 1.220 4.480 1.00 0.00 C ATOM 59 OD1 ASP A 4 4.408 0.242 3.823 1.00 0.00 O ATOM 60 OD2 ASP A 4 3.939 2.086 4.835 1.00 0.00 O1- ATOM 0 H ASP A 4 8.590 1.137 5.343 1.00 0.00 H new ATOM 0 HA ASP A 4 6.537 -0.752 4.998 1.00 0.00 H new ATOM 0 HB2 ASP A 4 6.259 1.534 5.959 1.00 0.00 H new ATOM 0 HB3 ASP A 4 6.618 2.243 4.397 1.00 0.00 H new HETATM 65 N DBU A 5 7.696 0.631 2.236 1.00 0.00 N HETATM 66 CA DBU A 5 7.691 0.509 0.831 1.00 0.00 C HETATM 67 CB DBU A 5 6.960 1.242 -0.113 1.00 0.00 C HETATM 68 CG DBU A 5 5.997 2.353 0.226 1.00 0.00 C HETATM 69 C DBU A 5 8.635 -0.590 0.403 1.00 0.00 C HETATM 70 O DBU A 5 8.218 -1.648 -0.068 1.00 0.00 O HETATM 0 HG3 DBU A 5 5.202 1.964 0.862 1.00 0.00 H new HETATM 0 HG2 DBU A 5 6.527 3.146 0.753 1.00 0.00 H new HETATM 0 HG1 DBU A 5 5.565 2.753 -0.692 1.00 0.00 H new HETATM 0 HB DBU A 5 7.096 0.992 -1.165 1.00 0.00 H new ATOM 76 N CYS A 6 9.930 -0.337 0.572 1.00 0.00 N ATOM 77 CA CYS A 6 10.945 -1.317 0.202 1.00 0.00 C ATOM 78 C CYS A 6 10.853 -2.543 1.103 1.00 0.00 C ATOM 79 O CYS A 6 11.184 -2.480 2.287 1.00 0.00 O ATOM 80 CB CYS A 6 12.341 -0.702 0.332 1.00 0.00 C ATOM 81 SG CYS A 6 13.483 -1.557 -0.784 1.00 0.00 S ATOM 0 H CYS A 6 10.299 0.531 0.960 1.00 0.00 H new ATOM 0 HA CYS A 6 10.772 -1.616 -0.832 1.00 0.00 H new ATOM 0 HB2 CYS A 6 12.306 0.360 0.090 1.00 0.00 H new ATOM 0 HB3 CYS A 6 12.692 -0.783 1.361 1.00 0.00 H new ATOM 86 N PRO A 7 10.415 -3.647 0.567 1.00 0.00 N ATOM 87 CA PRO A 7 10.283 -4.913 1.341 1.00 0.00 C ATOM 88 C PRO A 7 11.641 -5.534 1.647 1.00 0.00 C ATOM 89 O PRO A 7 12.315 -6.051 0.755 1.00 0.00 O ATOM 90 CB PRO A 7 9.463 -5.818 0.422 1.00 0.00 C ATOM 91 CG PRO A 7 9.708 -5.308 -0.961 1.00 0.00 C ATOM 92 CD PRO A 7 9.995 -3.811 -0.833 1.00 0.00 C ATOM 0 HA PRO A 7 9.815 -4.755 2.313 1.00 0.00 H new ATOM 0 HB2 PRO A 7 9.773 -6.859 0.517 1.00 0.00 H new ATOM 0 HB3 PRO A 7 8.403 -5.777 0.674 1.00 0.00 H new ATOM 0 HG2 PRO A 7 10.550 -5.826 -1.421 1.00 0.00 H new ATOM 0 HG3 PRO A 7 8.840 -5.483 -1.597 1.00 0.00 H new ATOM 0 HD2 PRO A 7 10.776 -3.494 -1.524 1.00 0.00 H new ATOM 0 HD3 PRO A 7 9.111 -3.215 -1.057 1.00 0.00 H new ATOM 100 N ALA A 8 12.039 -5.479 2.913 1.00 0.00 N ATOM 101 CA ALA A 8 13.319 -6.038 3.327 1.00 0.00 C ATOM 102 C ALA A 8 14.388 -5.767 2.271 1.00 0.00 C ATOM 103 O ALA A 8 15.401 -6.463 2.205 1.00 0.00 O ATOM 104 CB ALA A 8 13.181 -7.546 3.546 1.00 0.00 C ATOM 0 H ALA A 8 11.497 -5.055 3.666 1.00 0.00 H new ATOM 0 HA ALA A 8 13.620 -5.562 4.260 1.00 0.00 H new ATOM 0 HB1 ALA A 8 14.141 -7.958 3.855 1.00 0.00 H new ATOM 0 HB2 ALA A 8 12.438 -7.735 4.321 1.00 0.00 H new ATOM 0 HB3 ALA A 8 12.865 -8.021 2.617 1.00 0.00 H new ATOM 110 N GLY A 9 14.153 -4.747 1.449 1.00 0.00 N ATOM 111 CA GLY A 9 15.102 -4.386 0.402 1.00 0.00 C ATOM 112 C GLY A 9 16.053 -3.299 0.884 1.00 0.00 C ATOM 113 O GLY A 9 15.632 -2.182 1.187 1.00 0.00 O ATOM 0 H GLY A 9 13.320 -4.160 1.488 1.00 0.00 H new ATOM 0 HA2 GLY A 9 15.671 -5.266 0.102 1.00 0.00 H new ATOM 0 HA3 GLY A 9 14.563 -4.039 -0.479 1.00 0.00 H new ATOM 117 N GLY A 10 17.338 -3.633 0.946 1.00 0.00 N ATOM 118 CA GLY A 10 18.342 -2.676 1.388 1.00 0.00 C ATOM 119 C GLY A 10 18.393 -1.485 0.439 1.00 0.00 C ATOM 120 O GLY A 10 18.639 -0.354 0.854 1.00 0.00 O ATOM 0 H GLY A 10 17.705 -4.552 0.698 1.00 0.00 H new ATOM 0 HA2 GLY A 10 18.110 -2.336 2.397 1.00 0.00 H new ATOM 0 HA3 GLY A 10 19.319 -3.157 1.431 1.00 0.00 H new ATOM 124 N GLY A 11 18.154 -1.754 -0.840 1.00 0.00 N ATOM 125 CA GLY A 11 18.169 -0.703 -1.848 1.00 0.00 C ATOM 126 C GLY A 11 16.762 -0.173 -2.102 1.00 0.00 C ATOM 127 O GLY A 11 16.283 -0.176 -3.235 1.00 0.00 O ATOM 0 H GLY A 11 17.949 -2.686 -1.201 1.00 0.00 H new ATOM 0 HA2 GLY A 11 18.815 0.111 -1.520 1.00 0.00 H new ATOM 0 HA3 GLY A 11 18.589 -1.090 -2.776 1.00 0.00 H new HETATM 131 N DBB A 12 16.106 0.288 -1.036 1.00 0.00 N HETATM 132 CA DBB A 12 14.751 0.827 -1.146 1.00 0.00 C HETATM 133 C DBB A 12 14.757 2.165 -1.888 1.00 0.00 C HETATM 134 O DBB A 12 14.010 3.081 -1.540 1.00 0.00 O HETATM 135 CB DBB A 12 13.841 -0.163 -1.880 1.00 0.00 C HETATM 136 CG DBB A 12 12.571 0.567 -2.312 1.00 0.00 C HETATM 0 HG3 DBB A 12 12.059 0.958 -1.433 1.00 0.00 H new HETATM 0 HG2 DBB A 12 12.833 1.391 -2.976 1.00 0.00 H new HETATM 0 HG1 DBB A 12 11.913 -0.126 -2.836 1.00 0.00 H new HETATM 0 HB3 DBB A 12 14.354 -0.575 -2.749 1.00 0.00 H new HETATM 0 HA DBB A 12 14.369 0.986 -0.138 1.00 0.00 H new HETATM 143 N DAL A 13 15.602 2.269 -2.912 1.00 0.00 N HETATM 144 CA DAL A 13 15.698 3.492 -3.695 1.00 0.00 C HETATM 145 CB DAL A 13 16.101 4.653 -2.782 1.00 0.00 C HETATM 146 C DAL A 13 14.353 3.794 -4.372 1.00 0.00 C HETATM 147 O DAL A 13 13.353 3.994 -3.684 1.00 0.00 O HETATM 0 HB2 DAL A 13 17.067 4.438 -2.325 1.00 0.00 H new HETATM 0 HA DAL A 13 16.455 3.364 -4.469 1.00 0.00 H new ATOM 152 N GLU A 14 14.318 3.832 -5.711 1.00 0.00 N ATOM 153 CA GLU A 14 13.073 4.115 -6.412 1.00 0.00 C ATOM 154 C GLU A 14 12.101 2.946 -6.268 1.00 0.00 C ATOM 155 O GLU A 14 10.925 3.061 -6.613 1.00 0.00 O ATOM 156 CB GLU A 14 13.354 4.382 -7.891 1.00 0.00 C ATOM 157 CG GLU A 14 14.137 5.689 -8.026 1.00 0.00 C ATOM 158 CD GLU A 14 14.507 5.927 -9.484 1.00 0.00 C ATOM 159 OE1 GLU A 14 14.882 4.971 -10.142 1.00 0.00 O ATOM 160 OE2 GLU A 14 14.411 7.062 -9.921 1.00 0.00 O1- ATOM 0 H GLU A 14 15.125 3.673 -6.315 1.00 0.00 H new ATOM 0 HA GLU A 14 12.619 5.002 -5.970 1.00 0.00 H new ATOM 0 HB2 GLU A 14 13.923 3.557 -8.320 1.00 0.00 H new ATOM 0 HB3 GLU A 14 12.418 4.446 -8.446 1.00 0.00 H new ATOM 0 HG2 GLU A 14 13.539 6.521 -7.654 1.00 0.00 H new ATOM 0 HG3 GLU A 14 15.039 5.647 -7.416 1.00 0.00 H new ATOM 167 N GLN A 15 12.598 1.827 -5.751 1.00 0.00 N ATOM 168 CA GLN A 15 11.760 0.647 -5.559 1.00 0.00 C ATOM 169 C GLN A 15 10.626 0.938 -4.576 1.00 0.00 C ATOM 170 O GLN A 15 9.588 0.278 -4.603 1.00 0.00 O ATOM 171 CB GLN A 15 12.609 -0.525 -5.050 1.00 0.00 C ATOM 172 CG GLN A 15 13.315 -1.201 -6.225 1.00 0.00 C ATOM 173 CD GLN A 15 14.206 -2.329 -5.712 1.00 0.00 C ATOM 174 OE1 GLN A 15 14.263 -2.576 -4.507 1.00 0.00 O ATOM 175 NE2 GLN A 15 14.903 -3.037 -6.559 1.00 0.00 N ATOM 0 H GLN A 15 13.569 1.712 -5.459 1.00 0.00 H new ATOM 0 HA GLN A 15 11.321 0.380 -6.520 1.00 0.00 H new ATOM 0 HB2 GLN A 15 13.344 -0.167 -4.329 1.00 0.00 H new ATOM 0 HB3 GLN A 15 11.977 -1.245 -4.530 1.00 0.00 H new ATOM 0 HG2 GLN A 15 12.579 -1.596 -6.925 1.00 0.00 H new ATOM 0 HG3 GLN A 15 13.914 -0.471 -6.770 1.00 0.00 H new ATOM 0 HE21 GLN A 15 14.855 -2.831 -7.557 1.00 0.00 H new ATOM 0 HE22 GLN A 15 15.496 -3.796 -6.223 1.00 0.00 H new HETATM 184 N DBB A 16 10.832 1.929 -3.712 1.00 0.00 N HETATM 185 CA DBB A 16 9.816 2.297 -2.731 1.00 0.00 C HETATM 186 C DBB A 16 10.467 2.793 -1.442 1.00 0.00 C HETATM 187 O DBB A 16 11.454 3.529 -1.477 1.00 0.00 O HETATM 188 CB DBB A 16 8.912 3.395 -3.303 1.00 0.00 C HETATM 189 CG DBB A 16 8.064 2.801 -4.429 1.00 0.00 C HETATM 0 HG3 DBB A 16 8.717 2.416 -5.212 1.00 0.00 H new HETATM 0 HG2 DBB A 16 7.453 1.989 -4.035 1.00 0.00 H new HETATM 0 HG1 DBB A 16 7.417 3.574 -4.843 1.00 0.00 H new HETATM 0 HB3 DBB A 16 8.270 3.800 -2.521 1.00 0.00 H new HETATM 0 HA DBB A 16 9.219 1.413 -2.506 1.00 0.00 H new HETATM 0 H DBB A 16 11.821 2.023 -3.482 1.00 0.00 H new ATOM 196 N GLY A 17 9.906 2.387 -0.306 1.00 0.00 N ATOM 197 CA GLY A 17 10.434 2.796 0.992 1.00 0.00 C ATOM 198 C GLY A 17 11.951 2.944 0.949 1.00 0.00 C ATOM 199 O GLY A 17 12.618 2.386 0.080 1.00 0.00 O ATOM 0 H GLY A 17 9.089 1.778 -0.258 1.00 0.00 H new ATOM 0 HA2 GLY A 17 9.982 3.742 1.289 1.00 0.00 H new ATOM 0 HA3 GLY A 17 10.159 2.060 1.748 1.00 0.00 H new HETATM 203 N DBU A 18 12.492 3.702 1.896 1.00 0.00 N HETATM 204 CA DBU A 18 13.887 3.899 1.939 1.00 0.00 C HETATM 205 CB DBU A 18 14.885 3.004 2.344 1.00 0.00 C HETATM 206 CG DBU A 18 14.647 1.597 2.837 1.00 0.00 C HETATM 207 C DBU A 18 14.231 5.288 1.461 1.00 0.00 C HETATM 208 O DBU A 18 14.794 6.105 2.191 1.00 0.00 O HETATM 0 HG3 DBU A 18 14.017 1.625 3.726 1.00 0.00 H new HETATM 0 HG2 DBU A 18 14.150 1.018 2.059 1.00 0.00 H new HETATM 0 HG1 DBU A 18 15.601 1.131 3.082 1.00 0.00 H new HETATM 0 HB DBU A 18 15.917 3.351 2.300 1.00 0.00 H new ATOM 214 N CYS A 19 13.890 5.560 0.206 1.00 0.00 N ATOM 215 CA CYS A 19 14.166 6.864 -0.386 1.00 0.00 C ATOM 216 C CYS A 19 12.953 7.378 -1.157 1.00 0.00 C ATOM 217 O CYS A 19 12.716 8.584 -1.224 1.00 0.00 O ATOM 218 CB CYS A 19 15.375 6.762 -1.316 1.00 0.00 C ATOM 219 SG CYS A 19 14.890 5.990 -2.872 1.00 0.00 S ATOM 0 H CYS A 19 13.425 4.900 -0.417 1.00 0.00 H new ATOM 0 HA CYS A 19 14.385 7.570 0.415 1.00 0.00 H new ATOM 0 HB2 CYS A 19 15.784 7.754 -1.505 1.00 0.00 H new ATOM 0 HB3 CYS A 19 16.162 6.178 -0.840 1.00 0.00 H new ATOM 224 N CYS A 20 12.187 6.458 -1.737 1.00 0.00 N ATOM 225 CA CYS A 20 11.000 6.837 -2.499 1.00 0.00 C ATOM 226 C CYS A 20 10.425 8.150 -1.980 1.00 0.00 C ATOM 227 O CYS A 20 10.757 9.182 -2.541 1.00 0.00 O ATOM 228 CB CYS A 20 9.939 5.739 -2.395 1.00 0.00 C ATOM 229 SG CYS A 20 9.948 4.747 -3.909 1.00 0.00 S ATOM 230 OXT CYS A 20 9.656 8.105 -1.033 1.00 0.00 O ATOM 0 H CYS A 20 12.364 5.454 -1.695 1.00 0.00 H new ATOM 0 HA CYS A 20 11.289 6.967 -3.542 1.00 0.00 H new ATOM 0 HB2 CYS A 20 10.139 5.105 -1.531 1.00 0.00 H new ATOM 0 HB3 CYS A 20 8.955 6.182 -2.244 1.00 0.00 H new TER 235 CYS A 20