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 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 16 DBB H : 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=-0.66) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 9.522 4.113 7.167 1.00 0.00 N ATOM 2 CA GLY A 1 9.487 3.408 5.854 1.00 0.00 C ATOM 3 C GLY A 1 10.584 2.351 5.812 1.00 0.00 C ATOM 4 O GLY A 1 10.302 1.157 5.724 1.00 0.00 O ATOM 0 H1 GLY A 1 8.773 4.834 7.194 1.00 0.00 H new ATOM 0 H2 GLY A 1 9.370 3.427 7.934 1.00 0.00 H new ATOM 0 H3 GLY A 1 10.448 4.571 7.291 1.00 0.00 H new ATOM 0 HA2 GLY A 1 8.513 2.942 5.706 1.00 0.00 H new ATOM 0 HA3 GLY A 1 9.625 4.122 5.042 1.00 0.00 H new ATOM 10 N ARG A 2 11.835 2.797 5.878 1.00 0.00 N ATOM 11 CA ARG A 2 12.970 1.879 5.844 1.00 0.00 C ATOM 12 C ARG A 2 12.585 0.558 5.182 1.00 0.00 C ATOM 13 O ARG A 2 12.176 0.532 4.021 1.00 0.00 O ATOM 14 CB ARG A 2 13.469 1.618 7.267 1.00 0.00 C ATOM 15 CG ARG A 2 14.051 2.907 7.852 1.00 0.00 C ATOM 16 CD ARG A 2 15.340 3.264 7.109 1.00 0.00 C ATOM 17 NE ARG A 2 15.947 4.456 7.692 1.00 0.00 N ATOM 18 CZ ARG A 2 16.643 5.308 6.945 1.00 0.00 C ATOM 19 NH1 ARG A 2 16.795 5.086 5.669 1.00 0.00 N1+ ATOM 20 NH2 ARG A 2 17.175 6.367 7.491 1.00 0.00 N ATOM 0 H ARG A 2 12.088 3.782 5.955 1.00 0.00 H new ATOM 0 HA ARG A 2 13.765 2.339 5.257 1.00 0.00 H new ATOM 0 HB2 ARG A 2 12.649 1.261 7.891 1.00 0.00 H new ATOM 0 HB3 ARG A 2 14.228 0.835 7.259 1.00 0.00 H new ATOM 0 HG2 ARG A 2 13.329 3.719 7.762 1.00 0.00 H new ATOM 0 HG3 ARG A 2 14.255 2.778 8.915 1.00 0.00 H new ATOM 0 HD2 ARG A 2 16.040 2.430 7.159 1.00 0.00 H new ATOM 0 HD3 ARG A 2 15.124 3.436 6.055 1.00 0.00 H new ATOM 0 HE ARG A 2 15.836 4.639 8.689 1.00 0.00 H new ATOM 0 HH11 ARG A 2 16.380 4.258 5.242 1.00 0.00 H new ATOM 0 HH12 ARG A 2 17.329 5.741 5.098 1.00 0.00 H new ATOM 0 HH21 ARG A 2 17.057 6.540 8.489 1.00 0.00 H new ATOM 0 HH22 ARG A 2 17.709 7.022 6.920 1.00 0.00 H new ATOM 34 N ILE A 3 12.720 -0.539 5.923 1.00 0.00 N ATOM 35 CA ILE A 3 12.388 -1.856 5.391 1.00 0.00 C ATOM 36 C ILE A 3 10.886 -1.978 5.144 1.00 0.00 C ATOM 37 O ILE A 3 10.447 -2.766 4.306 1.00 0.00 O ATOM 38 CB ILE A 3 12.836 -2.941 6.372 1.00 0.00 C ATOM 39 CG1 ILE A 3 14.317 -2.744 6.702 1.00 0.00 C ATOM 40 CG2 ILE A 3 12.634 -4.318 5.737 1.00 0.00 C ATOM 41 CD1 ILE A 3 15.145 -2.850 5.420 1.00 0.00 C ATOM 0 H ILE A 3 13.055 -0.542 6.887 1.00 0.00 H new ATOM 0 HA ILE A 3 12.909 -1.984 4.442 1.00 0.00 H new ATOM 0 HB ILE A 3 12.246 -2.873 7.286 1.00 0.00 H new ATOM 0 HG12 ILE A 3 14.470 -1.770 7.167 1.00 0.00 H new ATOM 0 HG13 ILE A 3 14.643 -3.495 7.421 1.00 0.00 H new ATOM 0 HG21 ILE A 3 12.953 -5.091 6.436 1.00 0.00 H new ATOM 0 HG22 ILE A 3 11.580 -4.457 5.498 1.00 0.00 H new ATOM 0 HG23 ILE A 3 13.225 -4.388 4.824 1.00 0.00 H new ATOM 0 HD11 ILE A 3 16.200 -2.710 5.656 1.00 0.00 H new ATOM 0 HD12 ILE A 3 15.001 -3.834 4.974 1.00 0.00 H new ATOM 0 HD13 ILE A 3 14.825 -2.082 4.716 1.00 0.00 H new ATOM 53 N ASP A 4 10.105 -1.195 5.880 1.00 0.00 N ATOM 54 CA ASP A 4 8.652 -1.226 5.737 1.00 0.00 C ATOM 55 C ASP A 4 8.239 -0.817 4.326 1.00 0.00 C ATOM 56 O ASP A 4 7.353 -1.425 3.728 1.00 0.00 O ATOM 57 CB ASP A 4 8.008 -0.279 6.750 1.00 0.00 C ATOM 58 CG ASP A 4 8.123 -0.862 8.155 1.00 0.00 C ATOM 59 OD1 ASP A 4 8.530 -2.007 8.268 1.00 0.00 O ATOM 60 OD2 ASP A 4 7.805 -0.155 9.096 1.00 0.00 O1- ATOM 0 H ASP A 4 10.449 -0.535 6.577 1.00 0.00 H new ATOM 0 HA ASP A 4 8.312 -2.245 5.921 1.00 0.00 H new ATOM 0 HB2 ASP A 4 8.495 0.695 6.711 1.00 0.00 H new ATOM 0 HB3 ASP A 4 6.959 -0.121 6.497 1.00 0.00 H new HETATM 65 N DBU A 5 8.889 0.218 3.800 1.00 0.00 N HETATM 66 CA DBU A 5 8.593 0.688 2.505 1.00 0.00 C HETATM 67 CB DBU A 5 8.077 1.931 2.121 1.00 0.00 C HETATM 68 CG DBU A 5 7.721 3.051 3.069 1.00 0.00 C HETATM 69 C DBU A 5 8.919 -0.371 1.479 1.00 0.00 C HETATM 70 O DBU A 5 8.039 -1.017 0.910 1.00 0.00 O HETATM 0 HG3 DBU A 5 6.955 2.709 3.765 1.00 0.00 H new HETATM 0 HG2 DBU A 5 8.608 3.352 3.626 1.00 0.00 H new HETATM 0 HG1 DBU A 5 7.342 3.901 2.502 1.00 0.00 H new HETATM 0 HB DBU A 5 7.920 2.104 1.056 1.00 0.00 H new ATOM 76 N CYS A 6 10.213 -0.549 1.240 1.00 0.00 N ATOM 77 CA CYS A 6 10.673 -1.539 0.272 1.00 0.00 C ATOM 78 C CYS A 6 11.400 -2.679 0.977 1.00 0.00 C ATOM 79 O CYS A 6 12.629 -2.754 0.956 1.00 0.00 O ATOM 80 CB CYS A 6 11.611 -0.880 -0.739 1.00 0.00 C ATOM 81 SG CYS A 6 12.760 0.213 0.127 1.00 0.00 S ATOM 0 H CYS A 6 10.958 -0.025 1.699 1.00 0.00 H new ATOM 0 HA CYS A 6 9.805 -1.944 -0.248 1.00 0.00 H new ATOM 0 HB2 CYS A 6 12.163 -1.642 -1.290 1.00 0.00 H new ATOM 0 HB3 CYS A 6 11.034 -0.313 -1.470 1.00 0.00 H new ATOM 86 N PRO A 7 10.662 -3.561 1.594 1.00 0.00 N ATOM 87 CA PRO A 7 11.238 -4.728 2.326 1.00 0.00 C ATOM 88 C PRO A 7 11.940 -5.705 1.387 1.00 0.00 C ATOM 89 O PRO A 7 11.536 -5.872 0.235 1.00 0.00 O ATOM 90 CB PRO A 7 10.023 -5.380 2.993 1.00 0.00 C ATOM 91 CG PRO A 7 8.845 -4.931 2.196 1.00 0.00 C ATOM 92 CD PRO A 7 9.194 -3.545 1.659 1.00 0.00 C ATOM 0 HA PRO A 7 12.004 -4.425 3.040 1.00 0.00 H new ATOM 0 HB2 PRO A 7 10.109 -6.467 2.989 1.00 0.00 H new ATOM 0 HB3 PRO A 7 9.934 -5.071 4.034 1.00 0.00 H new ATOM 0 HG2 PRO A 7 8.641 -5.624 1.380 1.00 0.00 H new ATOM 0 HG3 PRO A 7 7.948 -4.894 2.815 1.00 0.00 H new ATOM 0 HD2 PRO A 7 8.751 -3.371 0.678 1.00 0.00 H new ATOM 0 HD3 PRO A 7 8.830 -2.756 2.317 1.00 0.00 H new ATOM 100 N ALA A 8 12.993 -6.345 1.884 1.00 0.00 N ATOM 101 CA ALA A 8 13.744 -7.301 1.079 1.00 0.00 C ATOM 102 C ALA A 8 14.665 -6.571 0.104 1.00 0.00 C ATOM 103 O ALA A 8 15.679 -7.115 -0.333 1.00 0.00 O ATOM 104 CB ALA A 8 12.782 -8.199 0.301 1.00 0.00 C ATOM 0 H ALA A 8 13.344 -6.220 2.834 1.00 0.00 H new ATOM 0 HA ALA A 8 14.351 -7.913 1.746 1.00 0.00 H new ATOM 0 HB1 ALA A 8 13.352 -8.910 -0.298 1.00 0.00 H new ATOM 0 HB2 ALA A 8 12.145 -8.741 1.000 1.00 0.00 H new ATOM 0 HB3 ALA A 8 12.163 -7.587 -0.355 1.00 0.00 H new ATOM 110 N GLY A 9 14.302 -5.336 -0.229 1.00 0.00 N ATOM 111 CA GLY A 9 15.100 -4.536 -1.151 1.00 0.00 C ATOM 112 C GLY A 9 16.216 -3.804 -0.414 1.00 0.00 C ATOM 113 O GLY A 9 17.079 -3.185 -1.036 1.00 0.00 O ATOM 0 H GLY A 9 13.466 -4.870 0.123 1.00 0.00 H new ATOM 0 HA2 GLY A 9 15.528 -5.179 -1.920 1.00 0.00 H new ATOM 0 HA3 GLY A 9 14.460 -3.814 -1.659 1.00 0.00 H new ATOM 117 N GLY A 10 16.189 -3.872 0.912 1.00 0.00 N ATOM 118 CA GLY A 10 17.205 -3.206 1.716 1.00 0.00 C ATOM 119 C GLY A 10 17.301 -1.732 1.341 1.00 0.00 C ATOM 120 O GLY A 10 16.617 -0.888 1.920 1.00 0.00 O ATOM 0 H GLY A 10 15.483 -4.376 1.448 1.00 0.00 H new ATOM 0 HA2 GLY A 10 16.961 -3.303 2.774 1.00 0.00 H new ATOM 0 HA3 GLY A 10 18.170 -3.689 1.566 1.00 0.00 H new ATOM 124 N GLY A 11 18.149 -1.430 0.363 1.00 0.00 N ATOM 125 CA GLY A 11 18.317 -0.055 -0.084 1.00 0.00 C ATOM 126 C GLY A 11 17.034 0.732 0.129 1.00 0.00 C ATOM 127 O GLY A 11 16.794 1.277 1.206 1.00 0.00 O ATOM 0 H GLY A 11 18.725 -2.113 -0.130 1.00 0.00 H new ATOM 0 HA2 GLY A 11 19.134 0.415 0.463 1.00 0.00 H new ATOM 0 HA3 GLY A 11 18.590 -0.040 -1.139 1.00 0.00 H new HETATM 131 N DBB A 12 16.214 0.781 -0.909 1.00 0.00 N HETATM 132 CA DBB A 12 14.951 1.496 -0.841 1.00 0.00 C HETATM 133 C DBB A 12 15.015 2.738 -1.723 1.00 0.00 C HETATM 134 O DBB A 12 14.501 3.797 -1.364 1.00 0.00 O HETATM 135 CB DBB A 12 13.818 0.563 -1.295 1.00 0.00 C HETATM 136 CG DBB A 12 13.020 1.221 -2.419 1.00 0.00 C HETATM 0 HG3 DBB A 12 12.592 2.158 -2.061 1.00 0.00 H new HETATM 0 HG2 DBB A 12 13.679 1.422 -3.263 1.00 0.00 H new HETATM 0 HG1 DBB A 12 12.219 0.553 -2.735 1.00 0.00 H new HETATM 0 HB3 DBB A 12 14.232 -0.385 -1.638 1.00 0.00 H new HETATM 0 HA DBB A 12 14.758 1.813 0.184 1.00 0.00 H new HETATM 143 N DAL A 13 15.650 2.588 -2.879 1.00 0.00 N HETATM 144 CA DAL A 13 15.783 3.688 -3.820 1.00 0.00 C HETATM 145 CB DAL A 13 15.897 5.010 -3.059 1.00 0.00 C HETATM 146 C DAL A 13 14.566 3.732 -4.760 1.00 0.00 C HETATM 147 O DAL A 13 13.431 3.837 -4.294 1.00 0.00 O HETATM 0 HB2 DAL A 13 16.773 4.982 -2.411 1.00 0.00 H new HETATM 0 HA DAL A 13 16.684 3.536 -4.415 1.00 0.00 H new HETATM 0 H2 DAL A 13 15.562 1.631 -3.222 1.00 0.00 H new ATOM 152 N GLU A 14 14.784 3.644 -6.081 1.00 0.00 N ATOM 153 CA GLU A 14 13.671 3.675 -7.019 1.00 0.00 C ATOM 154 C GLU A 14 12.654 2.591 -6.673 1.00 0.00 C ATOM 155 O GLU A 14 11.505 2.640 -7.115 1.00 0.00 O ATOM 156 CB GLU A 14 14.185 3.462 -8.445 1.00 0.00 C ATOM 157 CG GLU A 14 15.054 4.652 -8.859 1.00 0.00 C ATOM 158 CD GLU A 14 14.216 5.924 -8.900 1.00 0.00 C ATOM 159 OE1 GLU A 14 13.184 5.909 -9.551 1.00 0.00 O ATOM 160 OE2 GLU A 14 14.615 6.894 -8.277 1.00 0.00 O1- ATOM 0 H GLU A 14 15.705 3.553 -6.510 1.00 0.00 H new ATOM 0 HA GLU A 14 13.186 4.649 -6.951 1.00 0.00 H new ATOM 0 HB2 GLU A 14 14.763 2.540 -8.500 1.00 0.00 H new ATOM 0 HB3 GLU A 14 13.346 3.354 -9.133 1.00 0.00 H new ATOM 0 HG2 GLU A 14 15.878 4.773 -8.156 1.00 0.00 H new ATOM 0 HG3 GLU A 14 15.496 4.467 -9.838 1.00 0.00 H new ATOM 167 N GLN A 15 13.080 1.615 -5.874 1.00 0.00 N ATOM 168 CA GLN A 15 12.191 0.531 -5.471 1.00 0.00 C ATOM 169 C GLN A 15 11.021 1.071 -4.648 1.00 0.00 C ATOM 170 O GLN A 15 9.957 0.455 -4.594 1.00 0.00 O ATOM 171 CB GLN A 15 12.961 -0.527 -4.666 1.00 0.00 C ATOM 172 CG GLN A 15 13.410 -1.659 -5.592 1.00 0.00 C ATOM 173 CD GLN A 15 14.198 -2.694 -4.798 1.00 0.00 C ATOM 174 OE1 GLN A 15 14.991 -2.337 -3.927 1.00 0.00 O ATOM 175 NE2 GLN A 15 14.019 -3.965 -5.038 1.00 0.00 N ATOM 0 H GLN A 15 14.026 1.553 -5.497 1.00 0.00 H new ATOM 0 HA GLN A 15 11.795 0.063 -6.372 1.00 0.00 H new ATOM 0 HB2 GLN A 15 13.828 -0.072 -4.186 1.00 0.00 H new ATOM 0 HB3 GLN A 15 12.329 -0.924 -3.872 1.00 0.00 H new ATOM 0 HG2 GLN A 15 12.542 -2.127 -6.056 1.00 0.00 H new ATOM 0 HG3 GLN A 15 14.026 -1.259 -6.398 1.00 0.00 H new ATOM 0 HE21 GLN A 15 13.362 -4.260 -5.760 1.00 0.00 H new ATOM 0 HE22 GLN A 15 14.537 -4.663 -4.503 1.00 0.00 H new HETATM 184 N DBB A 16 11.220 2.225 -4.014 1.00 0.00 N HETATM 185 CA DBB A 16 10.164 2.837 -3.206 1.00 0.00 C HETATM 186 C DBB A 16 10.655 3.124 -1.787 1.00 0.00 C HETATM 187 O DBB A 16 11.498 3.995 -1.578 1.00 0.00 O HETATM 188 CB DBB A 16 9.706 4.147 -3.854 1.00 0.00 C HETATM 189 CG DBB A 16 9.325 3.873 -5.306 1.00 0.00 C HETATM 0 HG3 DBB A 16 10.189 3.480 -5.841 1.00 0.00 H new HETATM 0 HG2 DBB A 16 8.516 3.143 -5.338 1.00 0.00 H new HETATM 0 HG1 DBB A 16 8.997 4.800 -5.777 1.00 0.00 H new HETATM 0 HB3 DBB A 16 8.854 4.558 -3.312 1.00 0.00 H new HETATM 0 HA DBB A 16 9.331 2.137 -3.153 1.00 0.00 H new ATOM 196 N GLY A 17 10.122 2.386 -0.819 1.00 0.00 N ATOM 197 CA GLY A 17 10.511 2.569 0.577 1.00 0.00 C ATOM 198 C GLY A 17 11.959 3.040 0.688 1.00 0.00 C ATOM 199 O GLY A 17 12.788 2.748 -0.171 1.00 0.00 O ATOM 0 H GLY A 17 9.423 1.659 -0.973 1.00 0.00 H new ATOM 0 HA2 GLY A 17 9.851 3.297 1.049 1.00 0.00 H new ATOM 0 HA3 GLY A 17 10.388 1.631 1.118 1.00 0.00 H new HETATM 203 N DBU A 18 12.261 3.774 1.755 1.00 0.00 N HETATM 204 CA DBU A 18 13.578 4.247 1.927 1.00 0.00 C HETATM 205 CB DBU A 18 14.681 3.603 2.502 1.00 0.00 C HETATM 206 CG DBU A 18 14.675 2.209 3.082 1.00 0.00 C HETATM 207 C DBU A 18 13.701 5.647 1.376 1.00 0.00 C HETATM 208 O DBU A 18 13.907 6.612 2.113 1.00 0.00 O HETATM 0 HG3 DBU A 18 13.955 2.158 3.899 1.00 0.00 H new HETATM 0 HG2 DBU A 18 14.397 1.494 2.308 1.00 0.00 H new HETATM 0 HG1 DBU A 18 15.669 1.967 3.459 1.00 0.00 H new HETATM 0 HB DBU A 18 15.621 4.154 2.533 1.00 0.00 H new ATOM 214 N CYS A 19 13.571 5.760 0.058 1.00 0.00 N ATOM 215 CA CYS A 19 13.666 7.059 -0.600 1.00 0.00 C ATOM 216 C CYS A 19 12.322 7.446 -1.210 1.00 0.00 C ATOM 217 O CYS A 19 12.164 8.543 -1.745 1.00 0.00 O ATOM 218 CB CYS A 19 14.738 7.013 -1.690 1.00 0.00 C ATOM 219 SG CYS A 19 14.278 5.804 -2.951 1.00 0.00 S ATOM 0 H CYS A 19 13.401 4.975 -0.571 1.00 0.00 H new ATOM 0 HA CYS A 19 13.941 7.808 0.143 1.00 0.00 H new ATOM 0 HB2 CYS A 19 14.852 7.998 -2.142 1.00 0.00 H new ATOM 0 HB3 CYS A 19 15.702 6.749 -1.254 1.00 0.00 H new ATOM 224 N CYS A 20 11.355 6.539 -1.117 1.00 0.00 N ATOM 225 CA CYS A 20 10.023 6.793 -1.656 1.00 0.00 C ATOM 226 C CYS A 20 9.031 5.757 -1.138 1.00 0.00 C ATOM 227 O CYS A 20 7.970 5.635 -1.729 1.00 0.00 O ATOM 228 CB CYS A 20 10.053 6.753 -3.186 1.00 0.00 C ATOM 229 SG CYS A 20 11.053 5.350 -3.739 1.00 0.00 S ATOM 230 OXT CYS A 20 9.347 5.102 -0.160 1.00 0.00 O ATOM 0 H CYS A 20 11.467 5.626 -0.676 1.00 0.00 H new ATOM 0 HA CYS A 20 9.706 7.783 -1.329 1.00 0.00 H new ATOM 0 HB2 CYS A 20 9.039 6.666 -3.577 1.00 0.00 H new ATOM 0 HB3 CYS A 20 10.467 7.683 -3.576 1.00 0.00 H new TER 235 CYS A 20