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 HB2 : 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 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= -0.3 X(o=-0.3,f=-0.44) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 7.322 4.204 7.608 1.00 0.00 N ATOM 2 CA GLY A 1 8.162 4.880 6.581 1.00 0.00 C ATOM 3 C GLY A 1 9.288 3.947 6.146 1.00 0.00 C ATOM 4 O GLY A 1 9.336 3.508 4.996 1.00 0.00 O ATOM 0 H1 GLY A 1 6.555 4.841 7.903 1.00 0.00 H new ATOM 0 H2 GLY A 1 6.915 3.335 7.207 1.00 0.00 H new ATOM 0 H3 GLY A 1 7.908 3.963 8.432 1.00 0.00 H new ATOM 0 HA2 GLY A 1 7.552 5.155 5.721 1.00 0.00 H new ATOM 0 HA3 GLY A 1 8.577 5.803 6.986 1.00 0.00 H new ATOM 10 N ARG A 2 10.191 3.645 7.074 1.00 0.00 N ATOM 11 CA ARG A 2 11.311 2.762 6.776 1.00 0.00 C ATOM 12 C ARG A 2 10.818 1.350 6.480 1.00 0.00 C ATOM 13 O ARG A 2 9.759 0.940 6.952 1.00 0.00 O ATOM 14 CB ARG A 2 12.279 2.728 7.960 1.00 0.00 C ATOM 15 CG ARG A 2 12.965 4.087 8.099 1.00 0.00 C ATOM 16 CD ARG A 2 13.902 4.068 9.309 1.00 0.00 C ATOM 17 NE ARG A 2 13.129 3.986 10.542 1.00 0.00 N ATOM 18 CZ ARG A 2 13.731 3.924 11.726 1.00 0.00 C ATOM 19 NH1 ARG A 2 15.034 3.934 11.799 1.00 0.00 N1+ ATOM 20 NH2 ARG A 2 13.018 3.852 12.818 1.00 0.00 N ATOM 0 H ARG A 2 10.169 3.996 8.031 1.00 0.00 H new ATOM 0 HA ARG A 2 11.826 3.146 5.896 1.00 0.00 H new ATOM 0 HB2 ARG A 2 11.741 2.485 8.876 1.00 0.00 H new ATOM 0 HB3 ARG A 2 13.024 1.946 7.812 1.00 0.00 H new ATOM 0 HG2 ARG A 2 13.528 4.316 7.194 1.00 0.00 H new ATOM 0 HG3 ARG A 2 12.218 4.872 8.217 1.00 0.00 H new ATOM 0 HD2 ARG A 2 14.581 3.218 9.239 1.00 0.00 H new ATOM 0 HD3 ARG A 2 14.517 4.968 9.316 1.00 0.00 H new ATOM 0 HE ARG A 2 12.110 3.976 10.496 1.00 0.00 H new ATOM 0 HH11 ARG A 2 15.592 3.989 10.947 1.00 0.00 H new ATOM 0 HH12 ARG A 2 15.494 3.886 12.708 1.00 0.00 H new ATOM 0 HH21 ARG A 2 12.000 3.843 12.762 1.00 0.00 H new ATOM 0 HH22 ARG A 2 13.480 3.804 13.726 1.00 0.00 H new ATOM 34 N ILE A 3 11.594 0.610 5.692 1.00 0.00 N ATOM 35 CA ILE A 3 11.224 -0.754 5.335 1.00 0.00 C ATOM 36 C ILE A 3 9.763 -0.818 4.903 1.00 0.00 C ATOM 37 O ILE A 3 9.179 -1.898 4.806 1.00 0.00 O ATOM 38 CB ILE A 3 11.444 -1.682 6.532 1.00 0.00 C ATOM 39 CG1 ILE A 3 12.942 -1.787 6.824 1.00 0.00 C ATOM 40 CG2 ILE A 3 10.891 -3.072 6.209 1.00 0.00 C ATOM 41 CD1 ILE A 3 13.193 -1.516 8.309 1.00 0.00 C ATOM 0 H ILE A 3 12.476 0.930 5.292 1.00 0.00 H new ATOM 0 HA ILE A 3 11.851 -1.075 4.503 1.00 0.00 H new ATOM 0 HB ILE A 3 10.929 -1.279 7.404 1.00 0.00 H new ATOM 0 HG12 ILE A 3 13.306 -2.779 6.558 1.00 0.00 H new ATOM 0 HG13 ILE A 3 13.493 -1.071 6.215 1.00 0.00 H new ATOM 0 HG21 ILE A 3 11.048 -3.733 7.061 1.00 0.00 H new ATOM 0 HG22 ILE A 3 9.824 -2.999 5.998 1.00 0.00 H new ATOM 0 HG23 ILE A 3 11.407 -3.475 5.338 1.00 0.00 H new ATOM 0 HD11 ILE A 3 14.260 -1.591 8.517 1.00 0.00 H new ATOM 0 HD12 ILE A 3 12.844 -0.515 8.560 1.00 0.00 H new ATOM 0 HD13 ILE A 3 12.654 -2.249 8.909 1.00 0.00 H new ATOM 53 N ASP A 4 9.177 0.346 4.641 1.00 0.00 N ATOM 54 CA ASP A 4 7.783 0.411 4.217 1.00 0.00 C ATOM 55 C ASP A 4 7.690 0.552 2.701 1.00 0.00 C ATOM 56 O ASP A 4 7.825 1.650 2.161 1.00 0.00 O ATOM 57 CB ASP A 4 7.088 1.597 4.886 1.00 0.00 C ATOM 58 CG ASP A 4 5.611 1.616 4.510 1.00 0.00 C ATOM 59 OD1 ASP A 4 5.223 0.822 3.670 1.00 0.00 O ATOM 60 OD2 ASP A 4 4.887 2.426 5.070 1.00 0.00 O1- ATOM 0 H ASP A 4 9.642 1.251 4.714 1.00 0.00 H new ATOM 0 HA ASP A 4 7.289 -0.514 4.515 1.00 0.00 H new ATOM 0 HB2 ASP A 4 7.195 1.528 5.969 1.00 0.00 H new ATOM 0 HB3 ASP A 4 7.562 2.528 4.577 1.00 0.00 H new HETATM 65 N DBU A 5 7.456 -0.565 2.021 1.00 0.00 N HETATM 66 CA DBU A 5 7.347 -0.555 0.615 1.00 0.00 C HETATM 67 CB DBU A 5 6.363 0.044 -0.182 1.00 0.00 C HETATM 68 CG DBU A 5 5.185 0.824 0.348 1.00 0.00 C HETATM 69 C DBU A 5 8.492 -1.315 -0.012 1.00 0.00 C HETATM 70 O DBU A 5 8.363 -1.907 -1.084 1.00 0.00 O HETATM 0 HG3 DBU A 5 4.581 0.181 0.988 1.00 0.00 H new HETATM 0 HG2 DBU A 5 5.543 1.677 0.925 1.00 0.00 H new HETATM 0 HG1 DBU A 5 4.579 1.179 -0.486 1.00 0.00 H new HETATM 0 HB DBU A 5 6.455 -0.061 -1.263 1.00 0.00 H new ATOM 76 N CYS A 6 9.633 -1.298 0.670 1.00 0.00 N ATOM 77 CA CYS A 6 10.816 -1.992 0.176 1.00 0.00 C ATOM 78 C CYS A 6 11.414 -2.883 1.261 1.00 0.00 C ATOM 79 O CYS A 6 12.564 -2.702 1.662 1.00 0.00 O ATOM 80 CB CYS A 6 11.863 -0.976 -0.281 1.00 0.00 C ATOM 81 SG CYS A 6 13.064 -1.793 -1.362 1.00 0.00 S ATOM 0 H CYS A 6 9.763 -0.815 1.559 1.00 0.00 H new ATOM 0 HA CYS A 6 10.519 -2.617 -0.666 1.00 0.00 H new ATOM 0 HB2 CYS A 6 11.381 -0.154 -0.810 1.00 0.00 H new ATOM 0 HB3 CYS A 6 12.369 -0.545 0.583 1.00 0.00 H new ATOM 86 N PRO A 7 10.656 -3.830 1.737 1.00 0.00 N ATOM 87 CA PRO A 7 11.114 -4.772 2.804 1.00 0.00 C ATOM 88 C PRO A 7 12.336 -5.577 2.372 1.00 0.00 C ATOM 89 O PRO A 7 12.432 -6.012 1.225 1.00 0.00 O ATOM 90 CB PRO A 7 9.905 -5.688 3.023 1.00 0.00 C ATOM 91 CG PRO A 7 8.735 -4.951 2.460 1.00 0.00 C ATOM 92 CD PRO A 7 9.280 -4.109 1.313 1.00 0.00 C ATOM 0 HA PRO A 7 11.425 -4.248 3.708 1.00 0.00 H new ATOM 0 HB2 PRO A 7 10.043 -6.646 2.521 1.00 0.00 H new ATOM 0 HB3 PRO A 7 9.761 -5.901 4.082 1.00 0.00 H new ATOM 0 HG2 PRO A 7 7.971 -5.644 2.107 1.00 0.00 H new ATOM 0 HG3 PRO A 7 8.269 -4.322 3.218 1.00 0.00 H new ATOM 0 HD2 PRO A 7 9.250 -4.648 0.366 1.00 0.00 H new ATOM 0 HD3 PRO A 7 8.706 -3.193 1.176 1.00 0.00 H new ATOM 100 N ALA A 8 13.268 -5.773 3.300 1.00 0.00 N ATOM 101 CA ALA A 8 14.482 -6.525 3.004 1.00 0.00 C ATOM 102 C ALA A 8 15.005 -6.173 1.616 1.00 0.00 C ATOM 103 O ALA A 8 15.794 -6.917 1.032 1.00 0.00 O ATOM 104 CB ALA A 8 14.196 -8.026 3.079 1.00 0.00 C ATOM 0 H ALA A 8 13.207 -5.424 4.257 1.00 0.00 H new ATOM 0 HA ALA A 8 15.240 -6.262 3.742 1.00 0.00 H new ATOM 0 HB1 ALA A 8 15.107 -8.582 2.857 1.00 0.00 H new ATOM 0 HB2 ALA A 8 13.851 -8.281 4.081 1.00 0.00 H new ATOM 0 HB3 ALA A 8 13.426 -8.286 2.353 1.00 0.00 H new ATOM 110 N GLY A 9 14.560 -5.036 1.090 1.00 0.00 N ATOM 111 CA GLY A 9 14.991 -4.596 -0.231 1.00 0.00 C ATOM 112 C GLY A 9 16.386 -3.984 -0.177 1.00 0.00 C ATOM 113 O GLY A 9 17.130 -4.023 -1.154 1.00 0.00 O ATOM 0 H GLY A 9 13.906 -4.407 1.555 1.00 0.00 H new ATOM 0 HA2 GLY A 9 14.988 -5.442 -0.918 1.00 0.00 H new ATOM 0 HA3 GLY A 9 14.284 -3.864 -0.623 1.00 0.00 H new ATOM 117 N GLY A 10 16.732 -3.417 0.976 1.00 0.00 N ATOM 118 CA GLY A 10 18.039 -2.791 1.145 1.00 0.00 C ATOM 119 C GLY A 10 18.004 -1.330 0.707 1.00 0.00 C ATOM 120 O GLY A 10 17.719 -0.440 1.507 1.00 0.00 O ATOM 0 H GLY A 10 16.131 -3.378 1.800 1.00 0.00 H new ATOM 0 HA2 GLY A 10 18.345 -2.854 2.189 1.00 0.00 H new ATOM 0 HA3 GLY A 10 18.784 -3.332 0.561 1.00 0.00 H new ATOM 124 N GLY A 11 18.295 -1.094 -0.569 1.00 0.00 N ATOM 125 CA GLY A 11 18.289 0.263 -1.102 1.00 0.00 C ATOM 126 C GLY A 11 16.891 0.870 -1.030 1.00 0.00 C ATOM 127 O GLY A 11 16.733 2.054 -0.732 1.00 0.00 O ATOM 0 H GLY A 11 18.536 -1.817 -1.247 1.00 0.00 H new ATOM 0 HA2 GLY A 11 18.988 0.882 -0.540 1.00 0.00 H new ATOM 0 HA3 GLY A 11 18.633 0.253 -2.136 1.00 0.00 H new HETATM 131 N DBB A 12 15.879 0.050 -1.303 1.00 0.00 N HETATM 132 CA DBB A 12 14.499 0.517 -1.263 1.00 0.00 C HETATM 133 C DBB A 12 14.423 1.993 -1.648 1.00 0.00 C HETATM 134 O DBB A 12 13.578 2.732 -1.142 1.00 0.00 O HETATM 135 CB DBB A 12 13.640 -0.310 -2.223 1.00 0.00 C HETATM 136 CG DBB A 12 12.464 0.545 -2.696 1.00 0.00 C HETATM 0 HG3 DBB A 12 11.867 0.850 -1.837 1.00 0.00 H new HETATM 0 HG2 DBB A 12 12.841 1.430 -3.208 1.00 0.00 H new HETATM 0 HG1 DBB A 12 11.845 -0.035 -3.381 1.00 0.00 H new HETATM 0 HB3 DBB A 12 14.235 -0.637 -3.075 1.00 0.00 H new HETATM 0 HA DBB A 12 14.122 0.398 -0.247 1.00 0.00 H new HETATM 0 H1 DBB A 12 16.096 -0.919 -1.070 1.00 0.00 H new HETATM 143 N DAL A 13 15.304 2.412 -2.547 1.00 0.00 N HETATM 144 CA DAL A 13 15.328 3.802 -2.990 1.00 0.00 C HETATM 145 CB DAL A 13 14.949 4.722 -1.829 1.00 0.00 C HETATM 146 C DAL A 13 14.339 4.043 -4.131 1.00 0.00 C HETATM 147 O DAL A 13 13.175 4.351 -3.883 1.00 0.00 O HETATM 0 HB3 DAL A 13 13.947 4.473 -1.479 1.00 0.00 H new HETATM 0 HA DAL A 13 16.337 4.016 -3.341 1.00 0.00 H new HETATM 0 H2 DAL A 13 15.534 1.664 -3.202 1.00 0.00 H new ATOM 152 N GLU A 14 14.797 3.914 -5.379 1.00 0.00 N ATOM 153 CA GLU A 14 13.923 4.138 -6.528 1.00 0.00 C ATOM 154 C GLU A 14 12.843 3.064 -6.599 1.00 0.00 C ATOM 155 O GLU A 14 11.800 3.258 -7.222 1.00 0.00 O ATOM 156 CB GLU A 14 14.746 4.123 -7.819 1.00 0.00 C ATOM 157 CG GLU A 14 15.709 5.312 -7.826 1.00 0.00 C ATOM 158 CD GLU A 14 14.922 6.619 -7.834 1.00 0.00 C ATOM 159 OE1 GLU A 14 13.754 6.581 -8.186 1.00 0.00 O ATOM 160 OE2 GLU A 14 15.499 7.637 -7.491 1.00 0.00 O1- ATOM 0 H GLU A 14 15.756 3.659 -5.616 1.00 0.00 H new ATOM 0 HA GLU A 14 13.444 5.110 -6.412 1.00 0.00 H new ATOM 0 HB2 GLU A 14 15.304 3.190 -7.896 1.00 0.00 H new ATOM 0 HB3 GLU A 14 14.085 4.172 -8.684 1.00 0.00 H new ATOM 0 HG2 GLU A 14 16.356 5.272 -6.949 1.00 0.00 H new ATOM 0 HG3 GLU A 14 16.356 5.262 -8.702 1.00 0.00 H new ATOM 167 N GLN A 15 13.102 1.930 -5.958 1.00 0.00 N ATOM 168 CA GLN A 15 12.147 0.827 -5.958 1.00 0.00 C ATOM 169 C GLN A 15 10.864 1.227 -5.237 1.00 0.00 C ATOM 170 O GLN A 15 9.780 0.751 -5.569 1.00 0.00 O ATOM 171 CB GLN A 15 12.761 -0.398 -5.277 1.00 0.00 C ATOM 172 CG GLN A 15 13.224 -1.398 -6.336 1.00 0.00 C ATOM 173 CD GLN A 15 12.021 -1.933 -7.106 1.00 0.00 C ATOM 174 OE1 GLN A 15 11.055 -2.400 -6.502 1.00 0.00 O ATOM 175 NE2 GLN A 15 12.023 -1.894 -8.410 1.00 0.00 N ATOM 0 H GLN A 15 13.959 1.750 -5.435 1.00 0.00 H new ATOM 0 HA GLN A 15 11.905 0.582 -6.992 1.00 0.00 H new ATOM 0 HB2 GLN A 15 13.604 -0.096 -4.655 1.00 0.00 H new ATOM 0 HB3 GLN A 15 12.029 -0.865 -4.618 1.00 0.00 H new ATOM 0 HG2 GLN A 15 13.922 -0.918 -7.022 1.00 0.00 H new ATOM 0 HG3 GLN A 15 13.759 -2.221 -5.862 1.00 0.00 H new ATOM 0 HE21 GLN A 15 12.825 -1.506 -8.907 1.00 0.00 H new ATOM 0 HE22 GLN A 15 11.223 -2.251 -8.932 1.00 0.00 H new HETATM 184 N DBB A 16 10.997 2.105 -4.248 1.00 0.00 N HETATM 185 CA DBB A 16 9.843 2.563 -3.489 1.00 0.00 C HETATM 186 C DBB A 16 10.244 2.922 -2.063 1.00 0.00 C HETATM 187 O DBB A 16 11.069 3.811 -1.844 1.00 0.00 O HETATM 188 CB DBB A 16 9.224 3.791 -4.170 1.00 0.00 C HETATM 189 CG DBB A 16 8.425 3.330 -5.387 1.00 0.00 C HETATM 0 HG3 DBB A 16 9.087 2.817 -6.084 1.00 0.00 H new HETATM 0 HG2 DBB A 16 7.636 2.649 -5.068 1.00 0.00 H new HETATM 0 HG1 DBB A 16 7.980 4.195 -5.879 1.00 0.00 H new HETATM 0 HB3 DBB A 16 8.576 4.322 -3.473 1.00 0.00 H new HETATM 0 HA DBB A 16 9.112 1.755 -3.456 1.00 0.00 H new HETATM 0 H DBB A 16 11.915 2.062 -3.805 1.00 0.00 H new ATOM 196 N GLY A 17 9.654 2.228 -1.095 1.00 0.00 N ATOM 197 CA GLY A 17 9.949 2.492 0.309 1.00 0.00 C ATOM 198 C GLY A 17 11.448 2.464 0.569 1.00 0.00 C ATOM 199 O GLY A 17 12.154 1.584 0.083 1.00 0.00 O ATOM 0 H GLY A 17 8.974 1.484 -1.255 1.00 0.00 H new ATOM 0 HA2 GLY A 17 9.546 3.464 0.592 1.00 0.00 H new ATOM 0 HA3 GLY A 17 9.455 1.748 0.934 1.00 0.00 H new HETATM 203 N DBU A 18 11.928 3.438 1.339 1.00 0.00 N HETATM 204 CA DBU A 18 13.304 3.513 1.645 1.00 0.00 C HETATM 205 CB DBU A 18 14.151 2.502 2.111 1.00 0.00 C HETATM 206 CG DBU A 18 13.727 1.079 2.382 1.00 0.00 C HETATM 207 C DBU A 18 13.824 4.910 1.404 1.00 0.00 C HETATM 208 O DBU A 18 14.468 5.514 2.261 1.00 0.00 O HETATM 0 HG3 DBU A 18 12.946 1.071 3.142 1.00 0.00 H new HETATM 0 HG2 DBU A 18 13.345 0.632 1.464 1.00 0.00 H new HETATM 0 HG1 DBU A 18 14.584 0.505 2.736 1.00 0.00 H new HETATM 0 HB DBU A 18 15.194 2.761 2.292 1.00 0.00 H new HETATM 0 H2 DBU A 18 11.434 4.265 1.005 1.00 0.00 H new ATOM 214 N CYS A 19 13.539 5.430 0.216 1.00 0.00 N ATOM 215 CA CYS A 19 13.983 6.771 -0.147 1.00 0.00 C ATOM 216 C CYS A 19 13.409 7.184 -1.499 1.00 0.00 C ATOM 217 O CYS A 19 13.990 8.010 -2.204 1.00 0.00 O ATOM 218 CB CYS A 19 15.512 6.818 -0.200 1.00 0.00 C ATOM 219 SG CYS A 19 16.084 6.128 -1.772 1.00 0.00 S ATOM 0 H CYS A 19 13.006 4.948 -0.508 1.00 0.00 H new ATOM 0 HA CYS A 19 13.624 7.468 0.610 1.00 0.00 H new ATOM 0 HB2 CYS A 19 15.859 7.846 -0.095 1.00 0.00 H new ATOM 0 HB3 CYS A 19 15.933 6.253 0.632 1.00 0.00 H new ATOM 224 N CYS A 20 12.266 6.604 -1.854 1.00 0.00 N ATOM 225 CA CYS A 20 11.623 6.923 -3.124 1.00 0.00 C ATOM 226 C CYS A 20 11.285 8.409 -3.195 1.00 0.00 C ATOM 227 O CYS A 20 10.108 8.730 -3.187 1.00 0.00 O ATOM 228 CB CYS A 20 10.344 6.099 -3.283 1.00 0.00 C ATOM 229 SG CYS A 20 10.548 4.926 -4.646 1.00 0.00 S ATOM 230 OXT CYS A 20 12.209 9.204 -3.258 1.00 0.00 O ATOM 0 H CYS A 20 11.770 5.917 -1.286 1.00 0.00 H new ATOM 0 HA CYS A 20 12.314 6.680 -3.931 1.00 0.00 H new ATOM 0 HB2 CYS A 20 10.126 5.564 -2.359 1.00 0.00 H new ATOM 0 HB3 CYS A 20 9.497 6.757 -3.479 1.00 0.00 H new TER 235 CYS A 20