USER MOD reduce.3.24.130724 H: found=0, std=0, add=106, rem=0, adj=1 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 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 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+ -106:sc= 0.128 (180deg=0) USER MOD Single : A 15 GLN : amide:sc= -0.303 X(o=-0.3,f=-0.41) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 5.305 1.326 5.511 1.00 0.00 N ATOM 2 CA GLY A 1 4.863 0.322 4.502 1.00 0.00 C ATOM 3 C GLY A 1 5.924 0.191 3.415 1.00 0.00 C ATOM 4 O GLY A 1 6.827 1.020 3.313 1.00 0.00 O ATOM 0 H1 GLY A 1 5.602 0.837 6.380 1.00 0.00 H new ATOM 0 H2 GLY A 1 6.104 1.872 5.130 1.00 0.00 H new ATOM 0 H3 GLY A 1 4.518 1.970 5.728 1.00 0.00 H new ATOM 0 HA2 GLY A 1 4.698 -0.643 4.982 1.00 0.00 H new ATOM 0 HA3 GLY A 1 3.913 0.626 4.063 1.00 0.00 H new ATOM 10 N ARG A 2 5.809 -0.857 2.606 1.00 0.00 N ATOM 11 CA ARG A 2 6.764 -1.089 1.529 1.00 0.00 C ATOM 12 C ARG A 2 6.642 -0.006 0.462 1.00 0.00 C ATOM 13 O ARG A 2 5.549 0.491 0.190 1.00 0.00 O ATOM 14 CB ARG A 2 6.519 -2.460 0.897 1.00 0.00 C ATOM 15 CG ARG A 2 6.847 -3.557 1.913 1.00 0.00 C ATOM 16 CD ARG A 2 6.511 -4.923 1.314 1.00 0.00 C ATOM 17 NE ARG A 2 7.356 -5.188 0.154 1.00 0.00 N ATOM 18 CZ ARG A 2 8.549 -5.757 0.289 1.00 0.00 C ATOM 19 NH1 ARG A 2 8.984 -6.087 1.475 1.00 0.00 N1+ ATOM 20 NH2 ARG A 2 9.286 -5.983 -0.763 1.00 0.00 N ATOM 0 H ARG A 2 5.069 -1.555 2.675 1.00 0.00 H new ATOM 0 HA ARG A 2 7.769 -1.058 1.949 1.00 0.00 H new ATOM 0 HB2 ARG A 2 5.480 -2.544 0.577 1.00 0.00 H new ATOM 0 HB3 ARG A 2 7.137 -2.578 0.007 1.00 0.00 H new ATOM 0 HG2 ARG A 2 7.903 -3.515 2.181 1.00 0.00 H new ATOM 0 HG3 ARG A 2 6.279 -3.400 2.830 1.00 0.00 H new ATOM 0 HD2 ARG A 2 6.655 -5.702 2.063 1.00 0.00 H new ATOM 0 HD3 ARG A 2 5.461 -4.952 1.022 1.00 0.00 H new ATOM 0 HE ARG A 2 7.025 -4.932 -0.776 1.00 0.00 H new ATOM 0 HH11 ARG A 2 8.408 -5.908 2.298 1.00 0.00 H new ATOM 0 HH12 ARG A 2 9.900 -6.524 1.579 1.00 0.00 H new ATOM 0 HH21 ARG A 2 8.946 -5.723 -1.689 1.00 0.00 H new ATOM 0 HH22 ARG A 2 10.202 -6.420 -0.660 1.00 0.00 H new ATOM 34 N ILE A 3 7.772 0.358 -0.138 1.00 0.00 N ATOM 35 CA ILE A 3 7.779 1.386 -1.172 1.00 0.00 C ATOM 36 C ILE A 3 7.576 2.767 -0.556 1.00 0.00 C ATOM 37 O ILE A 3 7.837 3.787 -1.196 1.00 0.00 O ATOM 38 CB ILE A 3 6.671 1.112 -2.190 1.00 0.00 C ATOM 39 CG1 ILE A 3 6.767 -0.340 -2.666 1.00 0.00 C ATOM 40 CG2 ILE A 3 6.831 2.051 -3.386 1.00 0.00 C ATOM 41 CD1 ILE A 3 8.091 -0.550 -3.403 1.00 0.00 C ATOM 0 H ILE A 3 8.687 -0.040 0.072 1.00 0.00 H new ATOM 0 HA ILE A 3 8.746 1.362 -1.674 1.00 0.00 H new ATOM 0 HB ILE A 3 5.700 1.281 -1.725 1.00 0.00 H new ATOM 0 HG12 ILE A 3 6.701 -1.018 -1.815 1.00 0.00 H new ATOM 0 HG13 ILE A 3 5.931 -0.574 -3.325 1.00 0.00 H new ATOM 0 HG21 ILE A 3 6.041 1.855 -4.111 1.00 0.00 H new ATOM 0 HG22 ILE A 3 6.765 3.085 -3.048 1.00 0.00 H new ATOM 0 HG23 ILE A 3 7.802 1.883 -3.853 1.00 0.00 H new ATOM 0 HD11 ILE A 3 8.159 -1.584 -3.742 1.00 0.00 H new ATOM 0 HD12 ILE A 3 8.138 0.118 -4.263 1.00 0.00 H new ATOM 0 HD13 ILE A 3 8.920 -0.334 -2.730 1.00 0.00 H new ATOM 53 N ASP A 4 7.109 2.792 0.688 1.00 0.00 N ATOM 54 CA ASP A 4 6.877 4.054 1.381 1.00 0.00 C ATOM 55 C ASP A 4 8.199 4.761 1.664 1.00 0.00 C ATOM 56 O ASP A 4 8.978 4.325 2.511 1.00 0.00 O ATOM 57 CB ASP A 4 6.142 3.798 2.697 1.00 0.00 C ATOM 58 CG ASP A 4 5.858 5.121 3.402 1.00 0.00 C ATOM 59 OD1 ASP A 4 6.312 6.141 2.909 1.00 0.00 O ATOM 60 OD2 ASP A 4 5.192 5.096 4.423 1.00 0.00 O1- ATOM 0 H ASP A 4 6.885 1.960 1.233 1.00 0.00 H new ATOM 0 HA ASP A 4 6.267 4.692 0.741 1.00 0.00 H new ATOM 0 HB2 ASP A 4 5.207 3.271 2.505 1.00 0.00 H new ATOM 0 HB3 ASP A 4 6.744 3.156 3.340 1.00 0.00 H new HETATM 65 N DBU A 5 8.445 5.852 0.947 1.00 0.00 N HETATM 66 CA DBU A 5 9.639 6.584 1.117 1.00 0.00 C HETATM 67 CB DBU A 5 9.845 7.762 1.843 1.00 0.00 C HETATM 68 CG DBU A 5 8.775 8.499 2.613 1.00 0.00 C HETATM 69 C DBU A 5 10.777 5.921 0.378 1.00 0.00 C HETATM 70 O DBU A 5 11.851 6.495 0.202 1.00 0.00 O HETATM 0 HG3 DBU A 5 7.981 8.804 1.931 1.00 0.00 H new HETATM 0 HG2 DBU A 5 8.363 7.844 3.381 1.00 0.00 H new HETATM 0 HG1 DBU A 5 9.208 9.382 3.084 1.00 0.00 H new HETATM 0 HB DBU A 5 10.852 8.179 1.854 1.00 0.00 H new ATOM 76 N CYS A 6 10.537 4.690 -0.060 1.00 0.00 N ATOM 77 CA CYS A 6 11.552 3.937 -0.788 1.00 0.00 C ATOM 78 C CYS A 6 10.977 3.385 -2.088 1.00 0.00 C ATOM 79 O CYS A 6 10.448 2.273 -2.123 1.00 0.00 O ATOM 80 CB CYS A 6 12.068 2.785 0.075 1.00 0.00 C ATOM 81 SG CYS A 6 12.503 1.384 -0.985 1.00 0.00 S ATOM 0 H CYS A 6 9.655 4.195 0.075 1.00 0.00 H new ATOM 0 HA CYS A 6 12.377 4.609 -1.025 1.00 0.00 H new ATOM 0 HB2 CYS A 6 12.939 3.106 0.646 1.00 0.00 H new ATOM 0 HB3 CYS A 6 11.306 2.487 0.795 1.00 0.00 H new ATOM 86 N PRO A 7 11.081 4.137 -3.149 1.00 0.00 N ATOM 87 CA PRO A 7 10.578 3.719 -4.489 1.00 0.00 C ATOM 88 C PRO A 7 11.508 2.714 -5.165 1.00 0.00 C ATOM 89 O PRO A 7 11.219 2.223 -6.255 1.00 0.00 O ATOM 90 CB PRO A 7 10.521 5.027 -5.279 1.00 0.00 C ATOM 91 CG PRO A 7 11.538 5.920 -4.647 1.00 0.00 C ATOM 92 CD PRO A 7 11.693 5.475 -3.184 1.00 0.00 C ATOM 0 HA PRO A 7 9.615 3.213 -4.425 1.00 0.00 H new ATOM 0 HB2 PRO A 7 10.746 4.859 -6.332 1.00 0.00 H new ATOM 0 HB3 PRO A 7 9.526 5.470 -5.232 1.00 0.00 H new ATOM 0 HG2 PRO A 7 12.490 5.850 -5.173 1.00 0.00 H new ATOM 0 HG3 PRO A 7 11.221 6.961 -4.700 1.00 0.00 H new ATOM 0 HD2 PRO A 7 12.741 5.442 -2.886 1.00 0.00 H new ATOM 0 HD3 PRO A 7 11.190 6.161 -2.503 1.00 0.00 H new ATOM 100 N ALA A 8 12.624 2.414 -4.508 1.00 0.00 N ATOM 101 CA ALA A 8 13.592 1.472 -5.058 1.00 0.00 C ATOM 102 C ALA A 8 13.041 0.051 -5.015 1.00 0.00 C ATOM 103 O ALA A 8 13.234 -0.728 -5.949 1.00 0.00 O ATOM 104 CB ALA A 8 14.896 1.540 -4.262 1.00 0.00 C ATOM 0 H ALA A 8 12.879 2.806 -3.601 1.00 0.00 H new ATOM 0 HA ALA A 8 13.785 1.743 -6.096 1.00 0.00 H new ATOM 0 HB1 ALA A 8 15.614 0.834 -4.679 1.00 0.00 H new ATOM 0 HB2 ALA A 8 15.305 2.549 -4.319 1.00 0.00 H new ATOM 0 HB3 ALA A 8 14.700 1.286 -3.220 1.00 0.00 H new ATOM 110 N GLY A 9 12.355 -0.280 -3.927 1.00 0.00 N ATOM 111 CA GLY A 9 11.784 -1.612 -3.771 1.00 0.00 C ATOM 112 C GLY A 9 10.766 -1.640 -2.637 1.00 0.00 C ATOM 113 O GLY A 9 10.709 -0.723 -1.818 1.00 0.00 O ATOM 0 H GLY A 9 12.182 0.351 -3.145 1.00 0.00 H new ATOM 0 HA2 GLY A 9 11.306 -1.918 -4.702 1.00 0.00 H new ATOM 0 HA3 GLY A 9 12.578 -2.331 -3.569 1.00 0.00 H new ATOM 117 N GLY A 10 9.962 -2.698 -2.596 1.00 0.00 N ATOM 118 CA GLY A 10 8.950 -2.836 -1.555 1.00 0.00 C ATOM 119 C GLY A 10 9.595 -2.945 -0.178 1.00 0.00 C ATOM 120 O GLY A 10 9.057 -2.450 0.813 1.00 0.00 O ATOM 0 H GLY A 10 9.991 -3.467 -3.266 1.00 0.00 H new ATOM 0 HA2 GLY A 10 8.279 -1.978 -1.579 1.00 0.00 H new ATOM 0 HA3 GLY A 10 8.343 -3.721 -1.748 1.00 0.00 H new ATOM 124 N GLY A 11 10.753 -3.596 -0.122 1.00 0.00 N ATOM 125 CA GLY A 11 11.466 -3.760 1.139 1.00 0.00 C ATOM 126 C GLY A 11 11.869 -2.408 1.717 1.00 0.00 C ATOM 127 O GLY A 11 11.860 -2.217 2.932 1.00 0.00 O ATOM 0 H GLY A 11 11.214 -4.016 -0.929 1.00 0.00 H new ATOM 0 HA2 GLY A 11 10.835 -4.291 1.852 1.00 0.00 H new ATOM 0 HA3 GLY A 11 12.354 -4.372 0.982 1.00 0.00 H new HETATM 131 N DBB A 12 12.220 -1.475 0.838 1.00 0.00 N HETATM 132 CA DBB A 12 12.629 -0.145 1.275 1.00 0.00 C HETATM 133 C DBB A 12 13.379 -0.224 2.601 1.00 0.00 C HETATM 134 O DBB A 12 13.347 0.713 3.398 1.00 0.00 O HETATM 135 CB DBB A 12 13.527 0.498 0.215 1.00 0.00 C HETATM 136 CG DBB A 12 14.484 1.484 0.888 1.00 0.00 C HETATM 0 HG3 DBB A 12 13.910 2.259 1.396 1.00 0.00 H new HETATM 0 HG2 DBB A 12 15.101 0.954 1.614 1.00 0.00 H new HETATM 0 HG1 DBB A 12 15.124 1.942 0.134 1.00 0.00 H new HETATM 0 HB3 DBB A 12 14.092 -0.270 -0.313 1.00 0.00 H new HETATM 0 HA DBB A 12 11.735 0.464 1.413 1.00 0.00 H new HETATM 0 H1 DBB A 12 11.706 -1.589 -0.036 1.00 0.00 H new HETATM 143 N DAL A 13 14.053 -1.347 2.827 1.00 0.00 N HETATM 144 CA DAL A 13 14.811 -1.534 4.060 1.00 0.00 C HETATM 145 CB DAL A 13 13.877 -1.438 5.267 1.00 0.00 C HETATM 146 C DAL A 13 15.900 -0.452 4.132 1.00 0.00 C HETATM 147 O DAL A 13 15.572 0.735 4.144 1.00 0.00 O HETATM 0 HB3 DAL A 13 13.403 -0.457 5.283 1.00 0.00 H new HETATM 0 HB2 DAL A 13 13.111 -2.210 5.197 1.00 0.00 H new HETATM 0 HA DAL A 13 15.275 -2.520 4.070 1.00 0.00 H new ATOM 152 N GLU A 14 17.166 -0.853 4.151 1.00 0.00 N ATOM 153 CA GLU A 14 18.262 0.108 4.195 1.00 0.00 C ATOM 154 C GLU A 14 18.403 0.822 2.855 1.00 0.00 C ATOM 155 O GLU A 14 19.185 1.763 2.721 1.00 0.00 O ATOM 156 CB GLU A 14 19.571 -0.609 4.533 1.00 0.00 C ATOM 157 CG GLU A 14 19.511 -1.128 5.971 1.00 0.00 C ATOM 158 CD GLU A 14 18.804 -2.478 6.008 1.00 0.00 C ATOM 159 OE1 GLU A 14 18.320 -2.900 4.971 1.00 0.00 O ATOM 160 OE2 GLU A 14 18.755 -3.070 7.075 1.00 0.00 O1- ATOM 0 H GLU A 14 17.458 -1.830 4.137 1.00 0.00 H new ATOM 0 HA GLU A 14 18.042 0.847 4.966 1.00 0.00 H new ATOM 0 HB2 GLU A 14 19.734 -1.437 3.843 1.00 0.00 H new ATOM 0 HB3 GLU A 14 20.413 0.074 4.416 1.00 0.00 H new ATOM 0 HG2 GLU A 14 20.519 -1.225 6.374 1.00 0.00 H new ATOM 0 HG3 GLU A 14 18.983 -0.414 6.603 1.00 0.00 H new ATOM 167 N GLN A 15 17.642 0.368 1.864 1.00 0.00 N ATOM 168 CA GLN A 15 17.689 0.971 0.538 1.00 0.00 C ATOM 169 C GLN A 15 17.054 2.357 0.556 1.00 0.00 C ATOM 170 O GLN A 15 17.020 3.049 -0.461 1.00 0.00 O ATOM 171 CB GLN A 15 16.953 0.083 -0.467 1.00 0.00 C ATOM 172 CG GLN A 15 17.720 -1.227 -0.649 1.00 0.00 C ATOM 173 CD GLN A 15 19.098 -0.949 -1.237 1.00 0.00 C ATOM 174 OE1 GLN A 15 19.212 -0.274 -2.260 1.00 0.00 O ATOM 175 NE2 GLN A 15 20.158 -1.433 -0.648 1.00 0.00 N ATOM 0 H GLN A 15 16.989 -0.411 1.954 1.00 0.00 H new ATOM 0 HA GLN A 15 18.733 1.067 0.241 1.00 0.00 H new ATOM 0 HB2 GLN A 15 15.942 -0.121 -0.115 1.00 0.00 H new ATOM 0 HB3 GLN A 15 16.860 0.598 -1.423 1.00 0.00 H new ATOM 0 HG2 GLN A 15 17.821 -1.735 0.310 1.00 0.00 H new ATOM 0 HG3 GLN A 15 17.163 -1.895 -1.306 1.00 0.00 H new ATOM 0 HE21 GLN A 15 20.060 -1.992 0.200 1.00 0.00 H new ATOM 0 HE22 GLN A 15 21.084 -1.252 -1.035 1.00 0.00 H new HETATM 184 N DBB A 16 16.551 2.757 1.720 1.00 0.00 N HETATM 185 CA DBB A 16 15.915 4.061 1.858 1.00 0.00 C HETATM 186 C DBB A 16 14.610 3.940 2.640 1.00 0.00 C HETATM 187 O DBB A 16 14.470 3.075 3.504 1.00 0.00 O HETATM 188 CB DBB A 16 16.854 5.029 2.580 1.00 0.00 C HETATM 189 CG DBB A 16 16.692 6.432 1.994 1.00 0.00 C HETATM 0 HG3 DBB A 16 16.937 6.413 0.932 1.00 0.00 H new HETATM 0 HG2 DBB A 16 15.662 6.763 2.122 1.00 0.00 H new HETATM 0 HG1 DBB A 16 17.361 7.121 2.509 1.00 0.00 H new HETATM 0 HB2 DBB A 16 17.887 4.697 2.475 1.00 0.00 H new HETATM 0 HA DBB A 16 15.696 4.443 0.861 1.00 0.00 H new HETATM 0 H DBB A 16 16.111 1.930 2.124 1.00 0.00 H new ATOM 196 N GLY A 17 13.657 4.812 2.328 1.00 0.00 N ATOM 197 CA GLY A 17 12.365 4.792 3.006 1.00 0.00 C ATOM 198 C GLY A 17 11.948 3.363 3.338 1.00 0.00 C ATOM 199 O GLY A 17 12.203 2.437 2.569 1.00 0.00 O ATOM 0 H GLY A 17 13.753 5.536 1.616 1.00 0.00 H new ATOM 0 HA2 GLY A 17 12.421 5.381 3.921 1.00 0.00 H new ATOM 0 HA3 GLY A 17 11.610 5.258 2.373 1.00 0.00 H new HETATM 203 N DBU A 18 11.307 3.192 4.490 1.00 0.00 N HETATM 204 CA DBU A 18 10.878 1.915 4.904 1.00 0.00 C HETATM 205 CB DBU A 18 9.985 1.044 4.267 1.00 0.00 C HETATM 206 CG DBU A 18 9.288 1.331 2.959 1.00 0.00 C HETATM 207 C DBU A 18 11.525 1.534 6.214 1.00 0.00 C HETATM 208 O DBU A 18 10.855 1.196 7.190 1.00 0.00 O HETATM 0 HG3 DBU A 18 8.677 2.228 3.061 1.00 0.00 H new HETATM 0 HG2 DBU A 18 10.031 1.486 2.177 1.00 0.00 H new HETATM 0 HG1 DBU A 18 8.652 0.487 2.693 1.00 0.00 H new HETATM 0 HB DBU A 18 9.778 0.089 4.751 1.00 0.00 H new ATOM 214 N CYS A 19 12.852 1.593 6.237 1.00 0.00 N ATOM 215 CA CYS A 19 13.601 1.252 7.440 1.00 0.00 C ATOM 216 C CYS A 19 15.064 1.676 7.317 1.00 0.00 C ATOM 217 O CYS A 19 15.924 1.164 8.035 1.00 0.00 O ATOM 218 CB CYS A 19 13.534 -0.256 7.687 1.00 0.00 C ATOM 219 SG CYS A 19 14.847 -1.081 6.754 1.00 0.00 S ATOM 0 H CYS A 19 13.427 1.872 5.442 1.00 0.00 H new ATOM 0 HA CYS A 19 13.151 1.786 8.277 1.00 0.00 H new ATOM 0 HB2 CYS A 19 13.643 -0.466 8.751 1.00 0.00 H new ATOM 0 HB3 CYS A 19 12.561 -0.642 7.384 1.00 0.00 H new ATOM 224 N CYS A 20 15.339 2.607 6.410 1.00 0.00 N ATOM 225 CA CYS A 20 16.703 3.085 6.209 1.00 0.00 C ATOM 226 C CYS A 20 16.947 4.357 7.016 1.00 0.00 C ATOM 227 O CYS A 20 18.100 4.639 7.302 1.00 0.00 O ATOM 228 CB CYS A 20 16.943 3.366 4.725 1.00 0.00 C ATOM 229 SG CYS A 20 16.449 5.064 4.343 1.00 0.00 S ATOM 230 OXT CYS A 20 15.982 5.029 7.337 1.00 0.00 O ATOM 0 H CYS A 20 14.642 3.043 5.806 1.00 0.00 H new ATOM 0 HA CYS A 20 17.394 2.314 6.549 1.00 0.00 H new ATOM 0 HB2 CYS A 20 17.995 3.219 4.482 1.00 0.00 H new ATOM 0 HB3 CYS A 20 16.374 2.665 4.115 1.00 0.00 H new TER 235 CYS A 20