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 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 3.669 2.537 4.121 1.00 0.00 N ATOM 2 CA GLY A 1 4.151 2.726 2.723 1.00 0.00 C ATOM 3 C GLY A 1 5.511 2.059 2.557 1.00 0.00 C ATOM 4 O GLY A 1 6.539 2.619 2.939 1.00 0.00 O ATOM 0 H1 GLY A 1 2.741 2.993 4.233 1.00 0.00 H new ATOM 0 H2 GLY A 1 3.582 1.521 4.324 1.00 0.00 H new ATOM 0 H3 GLY A 1 4.347 2.966 4.783 1.00 0.00 H new ATOM 0 HA2 GLY A 1 3.436 2.298 2.020 1.00 0.00 H new ATOM 0 HA3 GLY A 1 4.226 3.789 2.494 1.00 0.00 H new ATOM 10 N ARG A 2 5.511 0.857 1.988 1.00 0.00 N ATOM 11 CA ARG A 2 6.754 0.120 1.781 1.00 0.00 C ATOM 12 C ARG A 2 7.613 0.798 0.713 1.00 0.00 C ATOM 13 O ARG A 2 8.830 0.614 0.670 1.00 0.00 O ATOM 14 CB ARG A 2 6.443 -1.316 1.357 1.00 0.00 C ATOM 15 CG ARG A 2 7.155 -2.290 2.297 1.00 0.00 C ATOM 16 CD ARG A 2 6.360 -2.421 3.597 1.00 0.00 C ATOM 17 NE ARG A 2 7.032 -3.337 4.512 1.00 0.00 N ATOM 18 CZ ARG A 2 6.748 -4.636 4.516 1.00 0.00 C ATOM 19 NH1 ARG A 2 5.854 -5.112 3.693 1.00 0.00 N1+ ATOM 20 NH2 ARG A 2 7.364 -5.435 5.344 1.00 0.00 N ATOM 0 H ARG A 2 4.672 0.376 1.664 1.00 0.00 H new ATOM 0 HA ARG A 2 7.309 0.110 2.719 1.00 0.00 H new ATOM 0 HB2 ARG A 2 5.367 -1.489 1.383 1.00 0.00 H new ATOM 0 HB3 ARG A 2 6.768 -1.482 0.330 1.00 0.00 H new ATOM 0 HG2 ARG A 2 7.254 -3.265 1.820 1.00 0.00 H new ATOM 0 HG3 ARG A 2 8.163 -1.935 2.510 1.00 0.00 H new ATOM 0 HD2 ARG A 2 6.252 -1.443 4.065 1.00 0.00 H new ATOM 0 HD3 ARG A 2 5.355 -2.784 3.382 1.00 0.00 H new ATOM 0 HE ARG A 2 7.732 -2.975 5.160 1.00 0.00 H new ATOM 0 HH11 ARG A 2 5.373 -4.487 3.046 1.00 0.00 H new ATOM 0 HH12 ARG A 2 5.637 -6.109 3.697 1.00 0.00 H new ATOM 0 HH21 ARG A 2 8.063 -5.063 5.987 1.00 0.00 H new ATOM 0 HH22 ARG A 2 7.147 -6.432 5.348 1.00 0.00 H new ATOM 34 N ILE A 3 6.969 1.579 -0.148 1.00 0.00 N ATOM 35 CA ILE A 3 7.676 2.282 -1.217 1.00 0.00 C ATOM 36 C ILE A 3 7.784 3.770 -0.896 1.00 0.00 C ATOM 37 O ILE A 3 8.297 4.551 -1.696 1.00 0.00 O ATOM 38 CB ILE A 3 6.923 2.100 -2.533 1.00 0.00 C ATOM 39 CG1 ILE A 3 6.413 0.660 -2.626 1.00 0.00 C ATOM 40 CG2 ILE A 3 7.866 2.382 -3.701 1.00 0.00 C ATOM 41 CD1 ILE A 3 7.586 -0.281 -2.904 1.00 0.00 C ATOM 0 H ILE A 3 5.962 1.742 -0.128 1.00 0.00 H new ATOM 0 HA ILE A 3 8.680 1.867 -1.305 1.00 0.00 H new ATOM 0 HB ILE A 3 6.081 2.791 -2.572 1.00 0.00 H new ATOM 0 HG12 ILE A 3 5.919 0.377 -1.696 1.00 0.00 H new ATOM 0 HG13 ILE A 3 5.670 0.577 -3.420 1.00 0.00 H new ATOM 0 HG21 ILE A 3 7.330 2.252 -4.641 1.00 0.00 H new ATOM 0 HG22 ILE A 3 8.235 3.405 -3.632 1.00 0.00 H new ATOM 0 HG23 ILE A 3 8.707 1.690 -3.665 1.00 0.00 H new ATOM 0 HD11 ILE A 3 7.222 -1.306 -2.970 1.00 0.00 H new ATOM 0 HD12 ILE A 3 8.060 -0.003 -3.845 1.00 0.00 H new ATOM 0 HD13 ILE A 3 8.313 -0.205 -2.095 1.00 0.00 H new ATOM 53 N ASP A 4 7.301 4.154 0.282 1.00 0.00 N ATOM 54 CA ASP A 4 7.352 5.552 0.694 1.00 0.00 C ATOM 55 C ASP A 4 8.699 5.868 1.333 1.00 0.00 C ATOM 56 O ASP A 4 8.975 5.457 2.461 1.00 0.00 O ATOM 57 CB ASP A 4 6.232 5.845 1.695 1.00 0.00 C ATOM 58 CG ASP A 4 6.257 7.319 2.090 1.00 0.00 C ATOM 59 OD1 ASP A 4 7.172 8.009 1.674 1.00 0.00 O ATOM 60 OD2 ASP A 4 5.361 7.734 2.807 1.00 0.00 O1- ATOM 0 H ASP A 4 6.874 3.524 0.961 1.00 0.00 H new ATOM 0 HA ASP A 4 7.221 6.177 -0.189 1.00 0.00 H new ATOM 0 HB2 ASP A 4 5.266 5.594 1.256 1.00 0.00 H new ATOM 0 HB3 ASP A 4 6.352 5.221 2.580 1.00 0.00 H new HETATM 65 N DBU A 5 9.535 6.599 0.604 1.00 0.00 N HETATM 66 CA DBU A 5 10.810 6.953 1.090 1.00 0.00 C HETATM 67 CB DBU A 5 11.140 7.840 2.120 1.00 0.00 C HETATM 68 CG DBU A 5 10.138 8.618 2.936 1.00 0.00 C HETATM 69 C DBU A 5 11.886 6.218 0.328 1.00 0.00 C HETATM 70 O DBU A 5 13.053 6.613 0.320 1.00 0.00 O HETATM 0 HG3 DBU A 5 9.553 9.260 2.278 1.00 0.00 H new HETATM 0 HG2 DBU A 5 9.473 7.926 3.452 1.00 0.00 H new HETATM 0 HG1 DBU A 5 10.663 9.231 3.668 1.00 0.00 H new HETATM 0 HB DBU A 5 12.197 7.979 2.349 1.00 0.00 H new ATOM 76 N CYS A 6 11.489 5.130 -0.325 1.00 0.00 N ATOM 77 CA CYS A 6 12.432 4.329 -1.099 1.00 0.00 C ATOM 78 C CYS A 6 11.733 3.640 -2.262 1.00 0.00 C ATOM 79 O CYS A 6 11.436 2.448 -2.203 1.00 0.00 O ATOM 80 CB CYS A 6 13.078 3.273 -0.207 1.00 0.00 C ATOM 81 SG CYS A 6 11.810 2.130 0.397 1.00 0.00 S ATOM 0 H CYS A 6 10.529 4.785 -0.334 1.00 0.00 H new ATOM 0 HA CYS A 6 13.197 4.998 -1.493 1.00 0.00 H new ATOM 0 HB2 CYS A 6 13.838 2.727 -0.765 1.00 0.00 H new ATOM 0 HB3 CYS A 6 13.581 3.751 0.633 1.00 0.00 H new ATOM 86 N PRO A 7 11.481 4.365 -3.316 1.00 0.00 N ATOM 87 CA PRO A 7 10.814 3.816 -4.531 1.00 0.00 C ATOM 88 C PRO A 7 11.717 2.846 -5.289 1.00 0.00 C ATOM 89 O PRO A 7 11.546 2.634 -6.489 1.00 0.00 O ATOM 90 CB PRO A 7 10.517 5.055 -5.378 1.00 0.00 C ATOM 91 CG PRO A 7 11.493 6.091 -4.926 1.00 0.00 C ATOM 92 CD PRO A 7 11.803 5.791 -3.460 1.00 0.00 C ATOM 0 HA PRO A 7 9.921 3.242 -4.282 1.00 0.00 H new ATOM 0 HB2 PRO A 7 10.635 4.842 -6.440 1.00 0.00 H new ATOM 0 HB3 PRO A 7 9.491 5.393 -5.233 1.00 0.00 H new ATOM 0 HG2 PRO A 7 12.401 6.057 -5.529 1.00 0.00 H new ATOM 0 HG3 PRO A 7 11.075 7.091 -5.036 1.00 0.00 H new ATOM 0 HD2 PRO A 7 12.848 5.991 -3.224 1.00 0.00 H new ATOM 0 HD3 PRO A 7 11.202 6.406 -2.790 1.00 0.00 H new ATOM 100 N ALA A 8 12.682 2.268 -4.580 1.00 0.00 N ATOM 101 CA ALA A 8 13.613 1.330 -5.200 1.00 0.00 C ATOM 102 C ALA A 8 13.071 -0.092 -5.134 1.00 0.00 C ATOM 103 O ALA A 8 13.173 -0.852 -6.097 1.00 0.00 O ATOM 104 CB ALA A 8 14.969 1.394 -4.495 1.00 0.00 C ATOM 0 H ALA A 8 12.839 2.430 -3.585 1.00 0.00 H new ATOM 0 HA ALA A 8 13.734 1.611 -6.246 1.00 0.00 H new ATOM 0 HB1 ALA A 8 15.657 0.691 -4.965 1.00 0.00 H new ATOM 0 HB2 ALA A 8 15.373 2.403 -4.573 1.00 0.00 H new ATOM 0 HB3 ALA A 8 14.845 1.133 -3.444 1.00 0.00 H new ATOM 110 N GLY A 9 12.501 -0.447 -3.989 1.00 0.00 N ATOM 111 CA GLY A 9 11.953 -1.782 -3.803 1.00 0.00 C ATOM 112 C GLY A 9 10.907 -1.792 -2.695 1.00 0.00 C ATOM 113 O GLY A 9 10.847 -0.877 -1.875 1.00 0.00 O ATOM 0 H GLY A 9 12.407 0.168 -3.181 1.00 0.00 H new ATOM 0 HA2 GLY A 9 11.505 -2.128 -4.734 1.00 0.00 H new ATOM 0 HA3 GLY A 9 12.755 -2.478 -3.557 1.00 0.00 H new ATOM 117 N GLY A 10 10.084 -2.835 -2.675 1.00 0.00 N ATOM 118 CA GLY A 10 9.045 -2.960 -1.662 1.00 0.00 C ATOM 119 C GLY A 10 9.652 -3.096 -0.270 1.00 0.00 C ATOM 120 O GLY A 10 9.073 -2.645 0.717 1.00 0.00 O ATOM 0 H GLY A 10 10.117 -3.602 -3.346 1.00 0.00 H new ATOM 0 HA2 GLY A 10 8.393 -2.087 -1.695 1.00 0.00 H new ATOM 0 HA3 GLY A 10 8.424 -3.829 -1.878 1.00 0.00 H new ATOM 124 N GLY A 11 10.821 -3.726 -0.198 1.00 0.00 N ATOM 125 CA GLY A 11 11.491 -3.923 1.083 1.00 0.00 C ATOM 126 C GLY A 11 11.657 -2.601 1.821 1.00 0.00 C ATOM 127 O GLY A 11 11.426 -2.518 3.026 1.00 0.00 O ATOM 0 H GLY A 11 11.320 -4.105 -1.003 1.00 0.00 H new ATOM 0 HA2 GLY A 11 10.915 -4.616 1.696 1.00 0.00 H new ATOM 0 HA3 GLY A 11 12.468 -4.378 0.920 1.00 0.00 H new HETATM 131 N DBB A 12 12.056 -1.571 1.086 1.00 0.00 N HETATM 132 CA DBB A 12 12.249 -0.251 1.673 1.00 0.00 C HETATM 133 C DBB A 12 13.131 -0.352 2.910 1.00 0.00 C HETATM 134 O DBB A 12 13.034 0.465 3.826 1.00 0.00 O HETATM 135 CB DBB A 12 12.887 0.691 0.637 1.00 0.00 C HETATM 136 CG DBB A 12 14.269 1.159 1.118 1.00 0.00 C HETATM 0 HG3 DBB A 12 14.164 1.691 2.064 1.00 0.00 H new HETATM 0 HG2 DBB A 12 14.918 0.294 1.258 1.00 0.00 H new HETATM 0 HG1 DBB A 12 14.707 1.825 0.374 1.00 0.00 H new HETATM 0 HB3 DBB A 12 12.982 0.178 -0.320 1.00 0.00 H new HETATM 0 HA DBB A 12 11.281 0.153 1.969 1.00 0.00 H new HETATM 0 H1 DBB A 12 11.486 -1.678 0.247 1.00 0.00 H new HETATM 143 N DAL A 13 14.006 -1.346 2.913 1.00 0.00 N HETATM 144 CA DAL A 13 14.921 -1.540 4.024 1.00 0.00 C HETATM 145 CB DAL A 13 14.143 -1.566 5.337 1.00 0.00 C HETATM 146 C DAL A 13 15.954 -0.400 4.051 1.00 0.00 C HETATM 147 O DAL A 13 15.592 0.760 3.854 1.00 0.00 O HETATM 0 HB3 DAL A 13 13.615 -0.621 5.466 1.00 0.00 H new HETATM 0 HB2 DAL A 13 13.423 -2.384 5.317 1.00 0.00 H new HETATM 0 HA DAL A 13 15.440 -2.490 3.899 1.00 0.00 H new HETATM 0 H2 DAL A 13 14.364 -1.304 1.959 1.00 0.00 H new ATOM 152 N GLU A 14 17.234 -0.715 4.283 1.00 0.00 N ATOM 153 CA GLU A 14 18.264 0.319 4.310 1.00 0.00 C ATOM 154 C GLU A 14 18.317 1.059 2.975 1.00 0.00 C ATOM 155 O GLU A 14 18.876 2.153 2.881 1.00 0.00 O ATOM 156 CB GLU A 14 19.624 -0.317 4.600 1.00 0.00 C ATOM 157 CG GLU A 14 19.642 -0.844 6.036 1.00 0.00 C ATOM 158 CD GLU A 14 20.960 -1.557 6.312 1.00 0.00 C ATOM 159 OE1 GLU A 14 21.890 -0.893 6.743 1.00 0.00 O ATOM 160 OE2 GLU A 14 21.022 -2.755 6.091 1.00 0.00 O1- ATOM 0 H GLU A 14 17.573 -1.662 4.452 1.00 0.00 H new ATOM 0 HA GLU A 14 18.020 1.034 5.096 1.00 0.00 H new ATOM 0 HB2 GLU A 14 19.814 -1.130 3.900 1.00 0.00 H new ATOM 0 HB3 GLU A 14 20.418 0.416 4.460 1.00 0.00 H new ATOM 0 HG2 GLU A 14 19.511 -0.019 6.737 1.00 0.00 H new ATOM 0 HG3 GLU A 14 18.809 -1.529 6.191 1.00 0.00 H new ATOM 167 N GLN A 15 17.728 0.455 1.947 1.00 0.00 N ATOM 168 CA GLN A 15 17.709 1.064 0.619 1.00 0.00 C ATOM 169 C GLN A 15 17.066 2.446 0.672 1.00 0.00 C ATOM 170 O GLN A 15 17.061 3.179 -0.317 1.00 0.00 O ATOM 171 CB GLN A 15 16.937 0.169 -0.358 1.00 0.00 C ATOM 172 CG GLN A 15 17.749 -1.097 -0.638 1.00 0.00 C ATOM 173 CD GLN A 15 16.956 -2.029 -1.547 1.00 0.00 C ATOM 174 OE1 GLN A 15 15.891 -2.512 -1.163 1.00 0.00 O ATOM 175 NE2 GLN A 15 17.411 -2.308 -2.737 1.00 0.00 N ATOM 0 H GLN A 15 17.260 -0.450 2.006 1.00 0.00 H new ATOM 0 HA GLN A 15 18.737 1.170 0.273 1.00 0.00 H new ATOM 0 HB2 GLN A 15 15.966 -0.094 0.062 1.00 0.00 H new ATOM 0 HB3 GLN A 15 16.747 0.706 -1.288 1.00 0.00 H new ATOM 0 HG2 GLN A 15 18.697 -0.835 -1.108 1.00 0.00 H new ATOM 0 HG3 GLN A 15 17.986 -1.602 0.298 1.00 0.00 H new ATOM 0 HE21 GLN A 15 18.294 -1.906 -3.053 1.00 0.00 H new ATOM 0 HE22 GLN A 15 16.884 -2.928 -3.352 1.00 0.00 H new HETATM 184 N DBB A 16 16.525 2.797 1.836 1.00 0.00 N HETATM 185 CA DBB A 16 15.884 4.094 2.010 1.00 0.00 C HETATM 186 C DBB A 16 14.561 3.937 2.753 1.00 0.00 C HETATM 187 O DBB A 16 14.402 3.035 3.575 1.00 0.00 O HETATM 188 CB DBB A 16 16.803 5.038 2.788 1.00 0.00 C HETATM 189 CG DBB A 16 16.686 6.449 2.214 1.00 0.00 C HETATM 0 HG3 DBB A 16 16.979 6.440 1.164 1.00 0.00 H new HETATM 0 HG2 DBB A 16 15.655 6.793 2.300 1.00 0.00 H new HETATM 0 HG1 DBB A 16 17.340 7.122 2.768 1.00 0.00 H new HETATM 0 HB2 DBB A 16 17.835 4.692 2.725 1.00 0.00 H new HETATM 0 HA DBB A 16 15.689 4.517 1.024 1.00 0.00 H new HETATM 0 H DBB A 16 16.076 1.954 2.195 1.00 0.00 H new ATOM 196 N GLY A 17 13.615 4.818 2.454 1.00 0.00 N ATOM 197 CA GLY A 17 12.306 4.764 3.092 1.00 0.00 C ATOM 198 C GLY A 17 11.960 3.338 3.507 1.00 0.00 C ATOM 199 O GLY A 17 12.388 2.374 2.870 1.00 0.00 O ATOM 0 H GLY A 17 13.728 5.574 1.778 1.00 0.00 H new ATOM 0 HA2 GLY A 17 12.297 5.414 3.967 1.00 0.00 H new ATOM 0 HA3 GLY A 17 11.547 5.142 2.407 1.00 0.00 H new HETATM 203 N DBU A 18 11.185 3.209 4.579 1.00 0.00 N HETATM 204 CA DBU A 18 10.804 1.936 5.049 1.00 0.00 C HETATM 205 CB DBU A 18 9.980 0.988 4.431 1.00 0.00 C HETATM 206 CG DBU A 18 9.313 1.155 3.086 1.00 0.00 C HETATM 207 C DBU A 18 11.427 1.670 6.400 1.00 0.00 C HETATM 208 O DBU A 18 10.769 1.701 7.439 1.00 0.00 O HETATM 0 HG3 DBU A 18 8.651 2.021 3.113 1.00 0.00 H new HETATM 0 HG2 DBU A 18 10.073 1.303 2.319 1.00 0.00 H new HETATM 0 HG1 DBU A 18 8.733 0.262 2.854 1.00 0.00 H new HETATM 0 HB DBU A 18 9.805 0.053 4.964 1.00 0.00 H new ATOM 214 N CYS A 19 12.729 1.398 6.375 1.00 0.00 N ATOM 215 CA CYS A 19 13.466 1.116 7.604 1.00 0.00 C ATOM 216 C CYS A 19 14.780 1.892 7.646 1.00 0.00 C ATOM 217 O CYS A 19 15.355 2.100 8.715 1.00 0.00 O ATOM 218 CB CYS A 19 13.744 -0.386 7.707 1.00 0.00 C ATOM 219 SG CYS A 19 15.139 -0.831 6.652 1.00 0.00 S ATOM 0 H CYS A 19 13.292 1.367 5.525 1.00 0.00 H new ATOM 0 HA CYS A 19 12.857 1.433 8.450 1.00 0.00 H new ATOM 0 HB2 CYS A 19 13.960 -0.654 8.741 1.00 0.00 H new ATOM 0 HB3 CYS A 19 12.859 -0.949 7.410 1.00 0.00 H new ATOM 224 N CYS A 20 15.252 2.318 6.478 1.00 0.00 N ATOM 225 CA CYS A 20 16.499 3.069 6.396 1.00 0.00 C ATOM 226 C CYS A 20 16.396 4.371 7.185 1.00 0.00 C ATOM 227 O CYS A 20 17.384 4.752 7.790 1.00 0.00 O ATOM 228 CB CYS A 20 16.825 3.373 4.932 1.00 0.00 C ATOM 229 SG CYS A 20 16.319 5.064 4.532 1.00 0.00 S ATOM 230 OXT CYS A 20 15.334 4.970 7.166 1.00 0.00 O ATOM 0 H CYS A 20 14.793 2.157 5.581 1.00 0.00 H new ATOM 0 HA CYS A 20 17.297 2.465 6.827 1.00 0.00 H new ATOM 0 HB2 CYS A 20 17.894 3.251 4.755 1.00 0.00 H new ATOM 0 HB3 CYS A 20 16.311 2.666 4.281 1.00 0.00 H new TER 235 CYS A 20