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 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 Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=-0.022) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 17.059 2.244 10.864 1.00 0.00 N ATOM 2 CA GLY A 1 16.634 1.158 9.935 1.00 0.00 C ATOM 3 C GLY A 1 16.611 1.689 8.508 1.00 0.00 C ATOM 4 O GLY A 1 15.637 2.311 8.082 1.00 0.00 O ATOM 0 H1 GLY A 1 17.075 1.881 11.838 1.00 0.00 H new ATOM 0 H2 GLY A 1 18.010 2.573 10.602 1.00 0.00 H new ATOM 0 H3 GLY A 1 16.389 3.037 10.801 1.00 0.00 H new ATOM 0 HA2 GLY A 1 17.319 0.313 10.009 1.00 0.00 H new ATOM 0 HA3 GLY A 1 15.646 0.792 10.214 1.00 0.00 H new ATOM 10 N ARG A 2 17.689 1.440 7.770 1.00 0.00 N ATOM 11 CA ARG A 2 17.779 1.897 6.388 1.00 0.00 C ATOM 12 C ARG A 2 16.725 1.209 5.526 1.00 0.00 C ATOM 13 O ARG A 2 16.147 1.822 4.628 1.00 0.00 O ATOM 14 CB ARG A 2 19.172 1.600 5.829 1.00 0.00 C ATOM 15 CG ARG A 2 20.197 2.518 6.496 1.00 0.00 C ATOM 16 CD ARG A 2 21.599 2.173 5.992 1.00 0.00 C ATOM 17 NE ARG A 2 21.702 2.446 4.563 1.00 0.00 N ATOM 18 CZ ARG A 2 22.006 3.660 4.117 1.00 0.00 C ATOM 19 NH1 ARG A 2 22.218 4.632 4.962 1.00 0.00 N1+ ATOM 20 NH2 ARG A 2 22.094 3.882 2.834 1.00 0.00 N ATOM 0 H ARG A 2 18.506 0.928 8.103 1.00 0.00 H new ATOM 0 HA ARG A 2 17.602 2.972 6.369 1.00 0.00 H new ATOM 0 HB2 ARG A 2 19.432 0.557 6.008 1.00 0.00 H new ATOM 0 HB3 ARG A 2 19.182 1.750 4.749 1.00 0.00 H new ATOM 0 HG2 ARG A 2 19.966 3.560 6.274 1.00 0.00 H new ATOM 0 HG3 ARG A 2 20.151 2.405 7.579 1.00 0.00 H new ATOM 0 HD2 ARG A 2 22.342 2.756 6.536 1.00 0.00 H new ATOM 0 HD3 ARG A 2 21.814 1.122 6.185 1.00 0.00 H new ATOM 0 HE ARG A 2 21.538 1.693 3.895 1.00 0.00 H new ATOM 0 HH11 ARG A 2 22.150 4.460 5.965 1.00 0.00 H new ATOM 0 HH12 ARG A 2 22.451 5.564 4.619 1.00 0.00 H new ATOM 0 HH21 ARG A 2 21.929 3.123 2.173 1.00 0.00 H new ATOM 0 HH22 ARG A 2 22.327 4.814 2.493 1.00 0.00 H new ATOM 34 N ILE A 3 16.482 -0.067 5.805 1.00 0.00 N ATOM 35 CA ILE A 3 15.493 -0.829 5.049 1.00 0.00 C ATOM 36 C ILE A 3 14.112 -0.693 5.681 1.00 0.00 C ATOM 37 O ILE A 3 13.199 -1.456 5.369 1.00 0.00 O ATOM 38 CB ILE A 3 15.895 -2.304 5.006 1.00 0.00 C ATOM 39 CG1 ILE A 3 17.335 -2.425 4.503 1.00 0.00 C ATOM 40 CG2 ILE A 3 14.960 -3.060 4.058 1.00 0.00 C ATOM 41 CD1 ILE A 3 18.020 -3.605 5.197 1.00 0.00 C ATOM 0 H ILE A 3 16.951 -0.593 6.543 1.00 0.00 H new ATOM 0 HA ILE A 3 15.454 -0.433 4.034 1.00 0.00 H new ATOM 0 HB ILE A 3 15.821 -2.730 6.007 1.00 0.00 H new ATOM 0 HG12 ILE A 3 17.343 -2.570 3.423 1.00 0.00 H new ATOM 0 HG13 ILE A 3 17.881 -1.503 4.705 1.00 0.00 H new ATOM 0 HG21 ILE A 3 15.246 -4.111 4.027 1.00 0.00 H new ATOM 0 HG22 ILE A 3 13.933 -2.974 4.414 1.00 0.00 H new ATOM 0 HG23 ILE A 3 15.034 -2.634 3.057 1.00 0.00 H new ATOM 0 HD11 ILE A 3 19.046 -3.692 4.839 1.00 0.00 H new ATOM 0 HD12 ILE A 3 18.024 -3.441 6.275 1.00 0.00 H new ATOM 0 HD13 ILE A 3 17.478 -4.524 4.972 1.00 0.00 H new ATOM 53 N ASP A 4 13.969 0.282 6.572 1.00 0.00 N ATOM 54 CA ASP A 4 12.693 0.510 7.241 1.00 0.00 C ATOM 55 C ASP A 4 11.625 0.922 6.232 1.00 0.00 C ATOM 56 O ASP A 4 10.462 0.542 6.355 1.00 0.00 O ATOM 57 CB ASP A 4 12.846 1.604 8.299 1.00 0.00 C ATOM 58 CG ASP A 4 13.358 0.999 9.603 1.00 0.00 C ATOM 59 OD1 ASP A 4 13.458 -0.214 9.671 1.00 0.00 O ATOM 60 OD2 ASP A 4 13.645 1.759 10.513 1.00 0.00 O1- ATOM 0 H ASP A 4 14.714 0.922 6.846 1.00 0.00 H new ATOM 0 HA ASP A 4 12.385 -0.419 7.721 1.00 0.00 H new ATOM 0 HB2 ASP A 4 13.538 2.368 7.946 1.00 0.00 H new ATOM 0 HB3 ASP A 4 11.888 2.095 8.468 1.00 0.00 H new HETATM 65 N DBU A 5 12.031 1.702 5.235 1.00 0.00 N HETATM 66 CA DBU A 5 11.131 2.145 4.243 1.00 0.00 C HETATM 67 CB DBU A 5 10.666 3.443 4.002 1.00 0.00 C HETATM 68 CG DBU A 5 11.065 4.662 4.798 1.00 0.00 C HETATM 69 C DBU A 5 10.673 0.989 3.386 1.00 0.00 C HETATM 70 O DBU A 5 9.481 0.698 3.279 1.00 0.00 O HETATM 0 HG3 DBU A 5 10.783 4.523 5.842 1.00 0.00 H new HETATM 0 HG2 DBU A 5 12.143 4.804 4.729 1.00 0.00 H new HETATM 0 HG1 DBU A 5 10.557 5.540 4.398 1.00 0.00 H new HETATM 0 HB DBU A 5 9.965 3.584 3.180 1.00 0.00 H new ATOM 76 N CYS A 6 11.638 0.316 2.767 1.00 0.00 N ATOM 77 CA CYS A 6 11.332 -0.825 1.912 1.00 0.00 C ATOM 78 C CYS A 6 11.170 -2.087 2.751 1.00 0.00 C ATOM 79 O CYS A 6 11.852 -2.267 3.761 1.00 0.00 O ATOM 80 CB CYS A 6 12.449 -1.021 0.885 1.00 0.00 C ATOM 81 SG CYS A 6 12.290 0.217 -0.425 1.00 0.00 S ATOM 0 H CYS A 6 12.631 0.539 2.840 1.00 0.00 H new ATOM 0 HA CYS A 6 10.396 -0.630 1.389 1.00 0.00 H new ATOM 0 HB2 CYS A 6 13.422 -0.931 1.369 1.00 0.00 H new ATOM 0 HB3 CYS A 6 12.395 -2.024 0.461 1.00 0.00 H new ATOM 86 N PRO A 7 10.275 -2.951 2.356 1.00 0.00 N ATOM 87 CA PRO A 7 10.006 -4.225 3.082 1.00 0.00 C ATOM 88 C PRO A 7 11.104 -5.261 2.847 1.00 0.00 C ATOM 89 O PRO A 7 10.822 -6.414 2.522 1.00 0.00 O ATOM 90 CB PRO A 7 8.674 -4.700 2.499 1.00 0.00 C ATOM 91 CG PRO A 7 8.600 -4.100 1.133 1.00 0.00 C ATOM 92 CD PRO A 7 9.418 -2.801 1.171 1.00 0.00 C ATOM 0 HA PRO A 7 9.976 -4.083 4.162 1.00 0.00 H new ATOM 0 HB2 PRO A 7 8.632 -5.788 2.453 1.00 0.00 H new ATOM 0 HB3 PRO A 7 7.837 -4.375 3.117 1.00 0.00 H new ATOM 0 HG2 PRO A 7 9.001 -4.787 0.387 1.00 0.00 H new ATOM 0 HG3 PRO A 7 7.566 -3.897 0.856 1.00 0.00 H new ATOM 0 HD2 PRO A 7 10.010 -2.676 0.264 1.00 0.00 H new ATOM 0 HD3 PRO A 7 8.773 -1.926 1.254 1.00 0.00 H new ATOM 100 N ALA A 8 12.353 -4.842 3.017 1.00 0.00 N ATOM 101 CA ALA A 8 13.485 -5.741 2.821 1.00 0.00 C ATOM 102 C ALA A 8 13.943 -5.715 1.366 1.00 0.00 C ATOM 103 O ALA A 8 14.401 -6.726 0.833 1.00 0.00 O ATOM 104 CB ALA A 8 13.090 -7.167 3.208 1.00 0.00 C ATOM 0 H ALA A 8 12.607 -3.892 3.288 1.00 0.00 H new ATOM 0 HA ALA A 8 14.306 -5.406 3.455 1.00 0.00 H new ATOM 0 HB1 ALA A 8 13.940 -7.833 3.059 1.00 0.00 H new ATOM 0 HB2 ALA A 8 12.790 -7.190 4.256 1.00 0.00 H new ATOM 0 HB3 ALA A 8 12.258 -7.496 2.585 1.00 0.00 H new ATOM 110 N GLY A 9 13.817 -4.556 0.731 1.00 0.00 N ATOM 111 CA GLY A 9 14.225 -4.410 -0.662 1.00 0.00 C ATOM 112 C GLY A 9 15.705 -4.055 -0.762 1.00 0.00 C ATOM 113 O GLY A 9 16.214 -3.779 -1.848 1.00 0.00 O ATOM 0 H GLY A 9 13.438 -3.709 1.154 1.00 0.00 H new ATOM 0 HA2 GLY A 9 14.032 -5.338 -1.201 1.00 0.00 H new ATOM 0 HA3 GLY A 9 13.628 -3.634 -1.141 1.00 0.00 H new ATOM 117 N GLY A 10 16.388 -4.064 0.377 1.00 0.00 N ATOM 118 CA GLY A 10 17.810 -3.740 0.407 1.00 0.00 C ATOM 119 C GLY A 10 18.026 -2.234 0.308 1.00 0.00 C ATOM 120 O GLY A 10 17.879 -1.511 1.294 1.00 0.00 O ATOM 0 H GLY A 10 15.984 -4.290 1.286 1.00 0.00 H new ATOM 0 HA2 GLY A 10 18.253 -4.115 1.329 1.00 0.00 H new ATOM 0 HA3 GLY A 10 18.319 -4.240 -0.418 1.00 0.00 H new ATOM 124 N GLY A 11 18.376 -1.768 -0.886 1.00 0.00 N ATOM 125 CA GLY A 11 18.601 -0.343 -1.102 1.00 0.00 C ATOM 126 C GLY A 11 17.349 0.464 -0.771 1.00 0.00 C ATOM 127 O GLY A 11 17.428 1.524 -0.153 1.00 0.00 O ATOM 0 H GLY A 11 18.509 -2.350 -1.713 1.00 0.00 H new ATOM 0 HA2 GLY A 11 19.431 -0.004 -0.482 1.00 0.00 H new ATOM 0 HA3 GLY A 11 18.886 -0.169 -2.140 1.00 0.00 H new HETATM 131 N DBB A 12 16.195 -0.048 -1.188 1.00 0.00 N HETATM 132 CA DBB A 12 14.932 0.632 -0.927 1.00 0.00 C HETATM 133 C DBB A 12 14.875 1.960 -1.675 1.00 0.00 C HETATM 134 O DBB A 12 13.992 2.783 -1.431 1.00 0.00 O HETATM 135 CB DBB A 12 13.761 -0.254 -1.364 1.00 0.00 C HETATM 136 CG DBB A 12 13.541 -0.076 -2.864 1.00 0.00 C HETATM 0 HG3 DBB A 12 13.313 0.968 -3.077 1.00 0.00 H new HETATM 0 HG2 DBB A 12 14.444 -0.367 -3.401 1.00 0.00 H new HETATM 0 HG1 DBB A 12 12.709 -0.702 -3.187 1.00 0.00 H new HETATM 0 HB3 DBB A 12 13.972 -1.299 -1.135 1.00 0.00 H new HETATM 0 HA DBB A 12 14.860 0.827 0.143 1.00 0.00 H new HETATM 143 N DAL A 13 15.820 2.162 -2.588 1.00 0.00 N HETATM 144 CA DAL A 13 15.871 3.398 -3.360 1.00 0.00 C HETATM 145 CB DAL A 13 16.246 4.568 -2.450 1.00 0.00 C HETATM 146 C DAL A 13 14.511 3.650 -4.020 1.00 0.00 C HETATM 147 O DAL A 13 13.504 3.096 -3.579 1.00 0.00 O HETATM 0 HB2 DAL A 13 17.223 4.383 -2.004 1.00 0.00 H new HETATM 0 HA DAL A 13 16.630 3.306 -4.137 1.00 0.00 H new ATOM 152 N GLU A 14 14.490 4.462 -5.071 1.00 0.00 N ATOM 153 CA GLU A 14 13.246 4.752 -5.774 1.00 0.00 C ATOM 154 C GLU A 14 12.500 3.462 -6.099 1.00 0.00 C ATOM 155 O GLU A 14 11.340 3.490 -6.506 1.00 0.00 O ATOM 156 CB GLU A 14 13.542 5.512 -7.069 1.00 0.00 C ATOM 157 CG GLU A 14 12.226 5.915 -7.737 1.00 0.00 C ATOM 158 CD GLU A 14 11.539 7.003 -6.918 1.00 0.00 C ATOM 159 OE1 GLU A 14 12.161 7.507 -5.997 1.00 0.00 O ATOM 160 OE2 GLU A 14 10.400 7.317 -7.226 1.00 0.00 O1- ATOM 0 H GLU A 14 15.313 4.928 -5.453 1.00 0.00 H new ATOM 0 HA GLU A 14 12.621 5.367 -5.127 1.00 0.00 H new ATOM 0 HB2 GLU A 14 14.139 6.398 -6.855 1.00 0.00 H new ATOM 0 HB3 GLU A 14 14.128 4.888 -7.743 1.00 0.00 H new ATOM 0 HG2 GLU A 14 12.417 6.275 -8.748 1.00 0.00 H new ATOM 0 HG3 GLU A 14 11.572 5.047 -7.825 1.00 0.00 H new ATOM 167 N GLN A 15 13.177 2.332 -5.915 1.00 0.00 N ATOM 168 CA GLN A 15 12.566 1.036 -6.190 1.00 0.00 C ATOM 169 C GLN A 15 11.412 0.773 -5.229 1.00 0.00 C ATOM 170 O GLN A 15 10.670 -0.199 -5.384 1.00 0.00 O ATOM 171 CB GLN A 15 13.612 -0.073 -6.052 1.00 0.00 C ATOM 172 CG GLN A 15 14.599 0.010 -7.218 1.00 0.00 C ATOM 173 CD GLN A 15 15.666 -1.071 -7.074 1.00 0.00 C ATOM 174 OE1 GLN A 15 16.353 -1.135 -6.053 1.00 0.00 O ATOM 175 NE2 GLN A 15 15.848 -1.928 -8.041 1.00 0.00 N ATOM 0 H GLN A 15 14.139 2.287 -5.580 1.00 0.00 H new ATOM 0 HA GLN A 15 12.179 1.046 -7.209 1.00 0.00 H new ATOM 0 HB2 GLN A 15 14.142 0.028 -5.105 1.00 0.00 H new ATOM 0 HB3 GLN A 15 13.125 -1.048 -6.042 1.00 0.00 H new ATOM 0 HG2 GLN A 15 14.070 -0.113 -8.163 1.00 0.00 H new ATOM 0 HG3 GLN A 15 15.067 0.994 -7.240 1.00 0.00 H new ATOM 0 HE21 GLN A 15 15.278 -1.873 -8.885 1.00 0.00 H new ATOM 0 HE22 GLN A 15 16.560 -2.653 -7.953 1.00 0.00 H new HETATM 184 N DBB A 16 11.266 1.642 -4.234 1.00 0.00 N HETATM 185 CA DBB A 16 10.196 1.494 -3.254 1.00 0.00 C HETATM 186 C DBB A 16 10.637 2.033 -1.896 1.00 0.00 C HETATM 187 O DBB A 16 11.802 2.376 -1.702 1.00 0.00 O HETATM 188 CB DBB A 16 8.949 2.248 -3.725 1.00 0.00 C HETATM 189 CG DBB A 16 8.912 2.236 -5.251 1.00 0.00 C HETATM 0 HG3 DBB A 16 9.806 2.723 -5.640 1.00 0.00 H new HETATM 0 HG2 DBB A 16 8.876 1.206 -5.606 1.00 0.00 H new HETATM 0 HG1 DBB A 16 8.028 2.770 -5.598 1.00 0.00 H new HETATM 0 HB3 DBB A 16 8.051 1.780 -3.322 1.00 0.00 H new HETATM 0 HA DBB A 16 9.963 0.434 -3.154 1.00 0.00 H new HETATM 0 H DBB A 16 12.155 2.060 -3.959 1.00 0.00 H new ATOM 196 N GLY A 17 9.696 2.103 -0.960 1.00 0.00 N ATOM 197 CA GLY A 17 9.999 2.598 0.378 1.00 0.00 C ATOM 198 C GLY A 17 11.363 3.279 0.411 1.00 0.00 C ATOM 199 O GLY A 17 11.648 4.160 -0.401 1.00 0.00 O ATOM 0 H GLY A 17 8.725 1.826 -1.101 1.00 0.00 H new ATOM 0 HA2 GLY A 17 9.229 3.302 0.692 1.00 0.00 H new ATOM 0 HA3 GLY A 17 9.984 1.771 1.088 1.00 0.00 H new HETATM 203 N DBU A 18 12.203 2.865 1.354 1.00 0.00 N HETATM 204 CA DBU A 18 13.490 3.424 1.480 1.00 0.00 C HETATM 205 CB DBU A 18 14.673 2.807 1.904 1.00 0.00 C HETATM 206 CG DBU A 18 14.790 1.362 2.323 1.00 0.00 C HETATM 207 C DBU A 18 13.477 4.881 1.085 1.00 0.00 C HETATM 208 O DBU A 18 13.172 5.765 1.886 1.00 0.00 O HETATM 0 HG3 DBU A 18 14.135 1.176 3.174 1.00 0.00 H new HETATM 0 HG2 DBU A 18 14.499 0.718 1.493 1.00 0.00 H new HETATM 0 HG1 DBU A 18 15.821 1.147 2.605 1.00 0.00 H new HETATM 0 HB DBU A 18 15.577 3.416 1.934 1.00 0.00 H new HETATM 0 H DBU A 18 12.048 1.884 1.588 1.00 0.00 H new ATOM 214 N CYS A 19 13.815 5.136 -0.175 1.00 0.00 N ATOM 215 CA CYS A 19 13.842 6.501 -0.687 1.00 0.00 C ATOM 216 C CYS A 19 12.758 6.721 -1.737 1.00 0.00 C ATOM 217 O CYS A 19 12.523 7.852 -2.161 1.00 0.00 O ATOM 218 CB CYS A 19 15.210 6.801 -1.303 1.00 0.00 C ATOM 219 SG CYS A 19 15.313 6.039 -2.941 1.00 0.00 S ATOM 0 H CYS A 19 14.072 4.421 -0.856 1.00 0.00 H new ATOM 0 HA CYS A 19 13.656 7.175 0.149 1.00 0.00 H new ATOM 0 HB2 CYS A 19 15.357 7.878 -1.381 1.00 0.00 H new ATOM 0 HB3 CYS A 19 16.002 6.417 -0.661 1.00 0.00 H new ATOM 224 N CYS A 20 12.121 5.638 -2.169 1.00 0.00 N ATOM 225 CA CYS A 20 11.065 5.735 -3.172 1.00 0.00 C ATOM 226 C CYS A 20 9.838 6.431 -2.591 1.00 0.00 C ATOM 227 O CYS A 20 9.779 6.573 -1.382 1.00 0.00 O ATOM 228 CB CYS A 20 10.680 4.339 -3.661 1.00 0.00 C ATOM 229 SG CYS A 20 9.010 3.938 -3.085 1.00 0.00 S ATOM 230 OXT CYS A 20 8.976 6.812 -3.366 1.00 0.00 O ATOM 0 H CYS A 20 12.314 4.691 -1.844 1.00 0.00 H new ATOM 0 HA CYS A 20 11.438 6.322 -4.011 1.00 0.00 H new ATOM 0 HB2 CYS A 20 10.720 4.299 -4.750 1.00 0.00 H new ATOM 0 HB3 CYS A 20 11.392 3.602 -3.288 1.00 0.00 H new TER 235 CYS A 20