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 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= -0.229 X(o=-0.23,f=-0.55) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 14.563 5.145 6.493 1.00 0.00 N ATOM 2 CA GLY A 1 14.803 4.515 5.166 1.00 0.00 C ATOM 3 C GLY A 1 15.439 3.145 5.358 1.00 0.00 C ATOM 4 O GLY A 1 14.940 2.321 6.124 1.00 0.00 O ATOM 0 H1 GLY A 1 14.129 6.080 6.360 1.00 0.00 H new ATOM 0 H2 GLY A 1 13.925 4.544 7.053 1.00 0.00 H new ATOM 0 H3 GLY A 1 15.467 5.252 6.995 1.00 0.00 H new ATOM 0 HA2 GLY A 1 13.863 4.418 4.623 1.00 0.00 H new ATOM 0 HA3 GLY A 1 15.455 5.148 4.564 1.00 0.00 H new ATOM 10 N ARG A 2 16.541 2.904 4.657 1.00 0.00 N ATOM 11 CA ARG A 2 17.235 1.625 4.757 1.00 0.00 C ATOM 12 C ARG A 2 16.293 0.473 4.430 1.00 0.00 C ATOM 13 O ARG A 2 16.308 -0.055 3.321 1.00 0.00 O ATOM 14 CB ARG A 2 17.796 1.445 6.170 1.00 0.00 C ATOM 15 CG ARG A 2 18.758 0.255 6.187 1.00 0.00 C ATOM 16 CD ARG A 2 20.026 0.637 6.950 1.00 0.00 C ATOM 17 NE ARG A 2 19.722 0.884 8.353 1.00 0.00 N ATOM 18 CZ ARG A 2 20.612 1.457 9.158 1.00 0.00 C ATOM 19 NH1 ARG A 2 21.780 1.810 8.694 1.00 0.00 N1+ ATOM 20 NH2 ARG A 2 20.318 1.667 10.412 1.00 0.00 N ATOM 0 H ARG A 2 16.971 3.572 4.017 1.00 0.00 H new ATOM 0 HA ARG A 2 18.054 1.621 4.037 1.00 0.00 H new ATOM 0 HB2 ARG A 2 18.314 2.350 6.485 1.00 0.00 H new ATOM 0 HB3 ARG A 2 16.983 1.280 6.878 1.00 0.00 H new ATOM 0 HG2 ARG A 2 18.282 -0.605 6.659 1.00 0.00 H new ATOM 0 HG3 ARG A 2 19.008 -0.039 5.168 1.00 0.00 H new ATOM 0 HD2 ARG A 2 20.762 -0.162 6.867 1.00 0.00 H new ATOM 0 HD3 ARG A 2 20.470 1.528 6.506 1.00 0.00 H new ATOM 0 HE ARG A 2 18.811 0.613 8.724 1.00 0.00 H new ATOM 0 HH11 ARG A 2 22.010 1.646 7.714 1.00 0.00 H new ATOM 0 HH12 ARG A 2 22.463 2.250 9.312 1.00 0.00 H new ATOM 0 HH21 ARG A 2 19.405 1.392 10.775 1.00 0.00 H new ATOM 0 HH22 ARG A 2 21.001 2.106 11.029 1.00 0.00 H new ATOM 34 N ILE A 3 15.476 0.086 5.401 1.00 0.00 N ATOM 35 CA ILE A 3 14.530 -1.010 5.204 1.00 0.00 C ATOM 36 C ILE A 3 13.104 -0.542 5.479 1.00 0.00 C ATOM 37 O ILE A 3 12.178 -1.350 5.546 1.00 0.00 O ATOM 38 CB ILE A 3 14.880 -2.167 6.137 1.00 0.00 C ATOM 39 CG1 ILE A 3 16.280 -2.683 5.799 1.00 0.00 C ATOM 40 CG2 ILE A 3 13.865 -3.296 5.949 1.00 0.00 C ATOM 41 CD1 ILE A 3 17.049 -2.955 7.093 1.00 0.00 C ATOM 0 H ILE A 3 15.447 0.510 6.328 1.00 0.00 H new ATOM 0 HA ILE A 3 14.595 -1.344 4.169 1.00 0.00 H new ATOM 0 HB ILE A 3 14.856 -1.823 7.171 1.00 0.00 H new ATOM 0 HG12 ILE A 3 16.210 -3.595 5.206 1.00 0.00 H new ATOM 0 HG13 ILE A 3 16.813 -1.950 5.194 1.00 0.00 H new ATOM 0 HG21 ILE A 3 14.113 -4.123 6.614 1.00 0.00 H new ATOM 0 HG22 ILE A 3 12.866 -2.929 6.183 1.00 0.00 H new ATOM 0 HG23 ILE A 3 13.892 -3.641 4.915 1.00 0.00 H new ATOM 0 HD11 ILE A 3 18.047 -3.323 6.853 1.00 0.00 H new ATOM 0 HD12 ILE A 3 17.131 -2.033 7.668 1.00 0.00 H new ATOM 0 HD13 ILE A 3 16.518 -3.704 7.681 1.00 0.00 H new ATOM 53 N ASP A 4 12.934 0.768 5.641 1.00 0.00 N ATOM 54 CA ASP A 4 11.615 1.328 5.912 1.00 0.00 C ATOM 55 C ASP A 4 10.926 1.730 4.613 1.00 0.00 C ATOM 56 O ASP A 4 11.311 2.710 3.972 1.00 0.00 O ATOM 57 CB ASP A 4 11.747 2.552 6.823 1.00 0.00 C ATOM 58 CG ASP A 4 10.379 2.933 7.382 1.00 0.00 C ATOM 59 OD1 ASP A 4 9.486 2.104 7.327 1.00 0.00 O ATOM 60 OD2 ASP A 4 10.248 4.049 7.858 1.00 0.00 O1- ATOM 0 H ASP A 4 13.686 1.455 5.590 1.00 0.00 H new ATOM 0 HA ASP A 4 11.012 0.568 6.408 1.00 0.00 H new ATOM 0 HB2 ASP A 4 12.436 2.336 7.640 1.00 0.00 H new ATOM 0 HB3 ASP A 4 12.167 3.388 6.264 1.00 0.00 H new HETATM 65 N DBU A 5 9.903 0.972 4.233 1.00 0.00 N HETATM 66 CA DBU A 5 9.188 1.249 3.050 1.00 0.00 C HETATM 67 CB DBU A 5 8.451 2.393 2.725 1.00 0.00 C HETATM 68 CG DBU A 5 8.282 3.593 3.625 1.00 0.00 C HETATM 69 C DBU A 5 9.300 0.096 2.081 1.00 0.00 C HETATM 70 O DBU A 5 8.302 -0.470 1.634 1.00 0.00 O HETATM 0 HG3 DBU A 5 7.803 3.286 4.555 1.00 0.00 H new HETATM 0 HG2 DBU A 5 9.259 4.023 3.845 1.00 0.00 H new HETATM 0 HG1 DBU A 5 7.662 4.338 3.126 1.00 0.00 H new HETATM 0 HB DBU A 5 7.963 2.420 1.751 1.00 0.00 H new ATOM 76 N CYS A 6 10.537 -0.260 1.753 1.00 0.00 N ATOM 77 CA CYS A 6 10.788 -1.361 0.829 1.00 0.00 C ATOM 78 C CYS A 6 11.493 -2.502 1.556 1.00 0.00 C ATOM 79 O CYS A 6 12.693 -2.715 1.377 1.00 0.00 O ATOM 80 CB CYS A 6 11.656 -0.879 -0.338 1.00 0.00 C ATOM 81 SG CYS A 6 12.745 0.447 0.226 1.00 0.00 S ATOM 0 H CYS A 6 11.377 0.194 2.110 1.00 0.00 H new ATOM 0 HA CYS A 6 9.834 -1.719 0.441 1.00 0.00 H new ATOM 0 HB2 CYS A 6 12.247 -1.706 -0.731 1.00 0.00 H new ATOM 0 HB3 CYS A 6 11.024 -0.523 -1.152 1.00 0.00 H new ATOM 86 N PRO A 7 10.772 -3.224 2.371 1.00 0.00 N ATOM 87 CA PRO A 7 11.333 -4.363 3.154 1.00 0.00 C ATOM 88 C PRO A 7 11.934 -5.439 2.257 1.00 0.00 C ATOM 89 O PRO A 7 11.411 -5.729 1.180 1.00 0.00 O ATOM 90 CB PRO A 7 10.124 -4.908 3.927 1.00 0.00 C ATOM 91 CG PRO A 7 9.118 -3.804 3.927 1.00 0.00 C ATOM 92 CD PRO A 7 9.341 -3.030 2.637 1.00 0.00 C ATOM 0 HA PRO A 7 12.151 -4.047 3.802 1.00 0.00 H new ATOM 0 HB2 PRO A 7 9.724 -5.803 3.450 1.00 0.00 H new ATOM 0 HB3 PRO A 7 10.401 -5.186 4.944 1.00 0.00 H new ATOM 0 HG2 PRO A 7 8.104 -4.201 3.973 1.00 0.00 H new ATOM 0 HG3 PRO A 7 9.247 -3.159 4.796 1.00 0.00 H new ATOM 0 HD2 PRO A 7 8.725 -3.415 1.825 1.00 0.00 H new ATOM 0 HD3 PRO A 7 9.093 -1.975 2.753 1.00 0.00 H new ATOM 100 N ALA A 8 13.034 -6.030 2.712 1.00 0.00 N ATOM 101 CA ALA A 8 13.700 -7.076 1.943 1.00 0.00 C ATOM 102 C ALA A 8 14.410 -6.482 0.731 1.00 0.00 C ATOM 103 O ALA A 8 15.166 -7.168 0.043 1.00 0.00 O ATOM 104 CB ALA A 8 12.677 -8.114 1.476 1.00 0.00 C ATOM 0 H ALA A 8 13.480 -5.805 3.601 1.00 0.00 H new ATOM 0 HA ALA A 8 14.439 -7.556 2.585 1.00 0.00 H new ATOM 0 HB1 ALA A 8 13.183 -8.891 0.903 1.00 0.00 H new ATOM 0 HB2 ALA A 8 12.191 -8.561 2.343 1.00 0.00 H new ATOM 0 HB3 ALA A 8 11.928 -7.630 0.849 1.00 0.00 H new ATOM 110 N GLY A 9 14.163 -5.201 0.476 1.00 0.00 N ATOM 111 CA GLY A 9 14.786 -4.523 -0.655 1.00 0.00 C ATOM 112 C GLY A 9 16.149 -3.962 -0.269 1.00 0.00 C ATOM 113 O GLY A 9 16.882 -3.447 -1.115 1.00 0.00 O ATOM 0 H GLY A 9 13.541 -4.615 1.033 1.00 0.00 H new ATOM 0 HA2 GLY A 9 14.897 -5.220 -1.486 1.00 0.00 H new ATOM 0 HA3 GLY A 9 14.141 -3.716 -1.001 1.00 0.00 H new ATOM 117 N GLY A 10 16.484 -4.061 1.014 1.00 0.00 N ATOM 118 CA GLY A 10 17.763 -3.556 1.499 1.00 0.00 C ATOM 119 C GLY A 10 17.923 -2.076 1.177 1.00 0.00 C ATOM 120 O GLY A 10 17.686 -1.219 2.025 1.00 0.00 O ATOM 0 H GLY A 10 15.893 -4.483 1.731 1.00 0.00 H new ATOM 0 HA2 GLY A 10 17.833 -3.707 2.576 1.00 0.00 H new ATOM 0 HA3 GLY A 10 18.577 -4.121 1.045 1.00 0.00 H new ATOM 124 N GLY A 11 18.325 -1.782 -0.056 1.00 0.00 N ATOM 125 CA GLY A 11 18.512 -0.397 -0.479 1.00 0.00 C ATOM 126 C GLY A 11 17.287 0.443 -0.128 1.00 0.00 C ATOM 127 O GLY A 11 17.219 1.036 0.949 1.00 0.00 O ATOM 0 H GLY A 11 18.526 -2.477 -0.775 1.00 0.00 H new ATOM 0 HA2 GLY A 11 19.396 0.020 0.004 1.00 0.00 H new ATOM 0 HA3 GLY A 11 18.689 -0.360 -1.554 1.00 0.00 H new HETATM 131 N DBB A 12 16.325 0.494 -1.047 1.00 0.00 N HETATM 132 CA DBB A 12 15.109 1.263 -0.826 1.00 0.00 C HETATM 133 C DBB A 12 15.130 2.535 -1.666 1.00 0.00 C HETATM 134 O DBB A 12 14.626 3.580 -1.254 1.00 0.00 O HETATM 135 CB DBB A 12 13.881 0.410 -1.179 1.00 0.00 C HETATM 136 CG DBB A 12 13.230 0.956 -2.452 1.00 0.00 C HETATM 0 HG3 DBB A 12 12.920 1.988 -2.288 1.00 0.00 H new HETATM 0 HG2 DBB A 12 13.947 0.918 -3.272 1.00 0.00 H new HETATM 0 HG1 DBB A 12 12.359 0.351 -2.703 1.00 0.00 H new HETATM 0 HB3 DBB A 12 14.176 -0.629 -1.326 1.00 0.00 H new HETATM 0 HA DBB A 12 15.053 1.544 0.226 1.00 0.00 H new HETATM 143 N DAL A 13 15.715 2.435 -2.854 1.00 0.00 N HETATM 144 CA DAL A 13 15.796 3.577 -3.752 1.00 0.00 C HETATM 145 CB DAL A 13 15.962 4.856 -2.944 1.00 0.00 C HETATM 146 C DAL A 13 14.531 3.679 -4.623 1.00 0.00 C HETATM 147 O DAL A 13 13.431 3.382 -4.154 1.00 0.00 O HETATM 0 HB2 DAL A 13 16.876 4.797 -2.353 1.00 0.00 H new HETATM 0 HA DAL A 13 16.658 3.440 -4.405 1.00 0.00 H new HETATM 0 H2 DAL A 13 15.602 1.495 -3.233 1.00 0.00 H new ATOM 152 N GLU A 14 14.684 4.097 -5.890 1.00 0.00 N ATOM 153 CA GLU A 14 13.540 4.222 -6.781 1.00 0.00 C ATOM 154 C GLU A 14 12.685 2.959 -6.736 1.00 0.00 C ATOM 155 O GLU A 14 11.576 2.935 -7.264 1.00 0.00 O ATOM 156 CB GLU A 14 14.026 4.463 -8.211 1.00 0.00 C ATOM 157 CG GLU A 14 14.787 5.788 -8.276 1.00 0.00 C ATOM 158 CD GLU A 14 13.856 6.944 -7.933 1.00 0.00 C ATOM 159 OE1 GLU A 14 12.654 6.754 -8.012 1.00 0.00 O ATOM 160 OE2 GLU A 14 14.358 8.002 -7.589 1.00 0.00 O1- ATOM 0 H GLU A 14 15.580 4.349 -6.308 1.00 0.00 H new ATOM 0 HA GLU A 14 12.933 5.066 -6.454 1.00 0.00 H new ATOM 0 HB2 GLU A 14 14.672 3.645 -8.529 1.00 0.00 H new ATOM 0 HB3 GLU A 14 13.178 4.485 -8.896 1.00 0.00 H new ATOM 0 HG2 GLU A 14 15.627 5.769 -7.581 1.00 0.00 H new ATOM 0 HG3 GLU A 14 15.202 5.929 -9.274 1.00 0.00 H new ATOM 167 N GLN A 15 13.213 1.912 -6.107 1.00 0.00 N ATOM 168 CA GLN A 15 12.492 0.651 -6.000 1.00 0.00 C ATOM 169 C GLN A 15 11.179 0.852 -5.248 1.00 0.00 C ATOM 170 O GLN A 15 10.234 0.083 -5.413 1.00 0.00 O ATOM 171 CB GLN A 15 13.350 -0.380 -5.264 1.00 0.00 C ATOM 172 CG GLN A 15 13.463 -1.645 -6.115 1.00 0.00 C ATOM 173 CD GLN A 15 14.242 -1.343 -7.391 1.00 0.00 C ATOM 174 OE1 GLN A 15 15.298 -0.713 -7.341 1.00 0.00 O ATOM 175 NE2 GLN A 15 13.780 -1.755 -8.539 1.00 0.00 N ATOM 0 H GLN A 15 14.133 1.913 -5.666 1.00 0.00 H new ATOM 0 HA GLN A 15 12.274 0.290 -7.005 1.00 0.00 H new ATOM 0 HB2 GLN A 15 14.341 0.029 -5.067 1.00 0.00 H new ATOM 0 HB3 GLN A 15 12.905 -0.617 -4.298 1.00 0.00 H new ATOM 0 HG2 GLN A 15 13.964 -2.431 -5.550 1.00 0.00 H new ATOM 0 HG3 GLN A 15 12.469 -2.016 -6.364 1.00 0.00 H new ATOM 0 HE21 GLN A 15 12.905 -2.277 -8.579 1.00 0.00 H new ATOM 0 HE22 GLN A 15 14.294 -1.555 -9.397 1.00 0.00 H new HETATM 184 N DBB A 16 11.130 1.894 -4.425 1.00 0.00 N HETATM 185 CA DBB A 16 9.924 2.193 -3.659 1.00 0.00 C HETATM 186 C DBB A 16 10.294 2.755 -2.291 1.00 0.00 C HETATM 187 O DBB A 16 11.043 3.720 -2.187 1.00 0.00 O HETATM 188 CB DBB A 16 9.047 3.206 -4.420 1.00 0.00 C HETATM 189 CG DBB A 16 9.772 3.645 -5.691 1.00 0.00 C HETATM 0 HG3 DBB A 16 10.721 4.111 -5.426 1.00 0.00 H new HETATM 0 HG2 DBB A 16 9.958 2.776 -6.322 1.00 0.00 H new HETATM 0 HG1 DBB A 16 9.155 4.362 -6.233 1.00 0.00 H new HETATM 0 HB3 DBB A 16 8.087 2.756 -4.672 1.00 0.00 H new HETATM 0 HA DBB A 16 9.362 1.269 -3.523 1.00 0.00 H new HETATM 0 H DBB A 16 12.049 2.070 -4.019 1.00 0.00 H new ATOM 196 N GLY A 17 9.753 2.152 -1.248 1.00 0.00 N ATOM 197 CA GLY A 17 10.026 2.600 0.113 1.00 0.00 C ATOM 198 C GLY A 17 11.514 2.887 0.311 1.00 0.00 C ATOM 199 O GLY A 17 12.287 2.897 -0.643 1.00 0.00 O ATOM 0 H GLY A 17 9.123 1.352 -1.313 1.00 0.00 H new ATOM 0 HA2 GLY A 17 9.448 3.499 0.326 1.00 0.00 H new ATOM 0 HA3 GLY A 17 9.702 1.838 0.822 1.00 0.00 H new HETATM 203 N DBU A 18 11.910 3.109 1.556 1.00 0.00 N HETATM 204 CA DBU A 18 13.261 3.380 1.845 1.00 0.00 C HETATM 205 CB DBU A 18 14.229 2.538 2.411 1.00 0.00 C HETATM 206 CG DBU A 18 13.986 1.108 2.834 1.00 0.00 C HETATM 207 C DBU A 18 13.601 4.798 1.451 1.00 0.00 C HETATM 208 O DBU A 18 14.187 5.556 2.223 1.00 0.00 O HETATM 0 HG3 DBU A 18 13.207 1.081 3.596 1.00 0.00 H new HETATM 0 HG2 DBU A 18 13.670 0.522 1.971 1.00 0.00 H new HETATM 0 HG1 DBU A 18 14.906 0.688 3.241 1.00 0.00 H new HETATM 0 HB DBU A 18 15.230 2.945 2.556 1.00 0.00 H new ATOM 214 N CYS A 19 13.224 5.164 0.229 1.00 0.00 N ATOM 215 CA CYS A 19 13.493 6.506 -0.271 1.00 0.00 C ATOM 216 C CYS A 19 12.293 7.045 -1.053 1.00 0.00 C ATOM 217 O CYS A 19 11.958 8.226 -0.956 1.00 0.00 O ATOM 218 CB CYS A 19 14.732 6.498 -1.169 1.00 0.00 C ATOM 219 SG CYS A 19 14.351 5.659 -2.726 1.00 0.00 S ATOM 0 H CYS A 19 12.735 4.555 -0.427 1.00 0.00 H new ATOM 0 HA CYS A 19 13.673 7.157 0.585 1.00 0.00 H new ATOM 0 HB2 CYS A 19 15.057 7.520 -1.365 1.00 0.00 H new ATOM 0 HB3 CYS A 19 15.555 5.993 -0.664 1.00 0.00 H new ATOM 224 N CYS A 20 11.653 6.175 -1.827 1.00 0.00 N ATOM 225 CA CYS A 20 10.494 6.582 -2.619 1.00 0.00 C ATOM 226 C CYS A 20 9.259 6.720 -1.732 1.00 0.00 C ATOM 227 O CYS A 20 9.232 6.094 -0.685 1.00 0.00 O ATOM 228 CB CYS A 20 10.224 5.554 -3.722 1.00 0.00 C ATOM 229 SG CYS A 20 8.709 4.631 -3.357 1.00 0.00 S ATOM 230 OXT CYS A 20 8.355 7.443 -2.118 1.00 0.00 O ATOM 0 H CYS A 20 11.912 5.193 -1.924 1.00 0.00 H new ATOM 0 HA CYS A 20 10.710 7.549 -3.072 1.00 0.00 H new ATOM 0 HB2 CYS A 20 10.129 6.058 -4.684 1.00 0.00 H new ATOM 0 HB3 CYS A 20 11.067 4.867 -3.804 1.00 0.00 H new TER 235 CYS A 20