USER MOD reduce.3.24.130724 H: found=0, std=0, add=105, 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 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+ -164:sc= -0.0381 (180deg=-0.291) USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=-0.17) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 14.291 0.440 10.333 1.00 0.00 N ATOM 2 CA GLY A 1 12.981 1.112 10.099 1.00 0.00 C ATOM 3 C GLY A 1 12.807 1.386 8.610 1.00 0.00 C ATOM 4 O GLY A 1 11.685 1.468 8.110 1.00 0.00 O ATOM 0 H1 GLY A 1 14.298 0.013 11.281 1.00 0.00 H new ATOM 0 H2 GLY A 1 14.433 -0.302 9.619 1.00 0.00 H new ATOM 0 H3 GLY A 1 15.057 1.139 10.262 1.00 0.00 H new ATOM 0 HA2 GLY A 1 12.168 0.483 10.461 1.00 0.00 H new ATOM 0 HA3 GLY A 1 12.935 2.046 10.659 1.00 0.00 H new ATOM 10 N ARG A 2 13.925 1.530 7.904 1.00 0.00 N ATOM 11 CA ARG A 2 13.884 1.793 6.470 1.00 0.00 C ATOM 12 C ARG A 2 13.278 0.608 5.726 1.00 0.00 C ATOM 13 O ARG A 2 12.516 0.786 4.774 1.00 0.00 O ATOM 14 CB ARG A 2 15.298 2.058 5.948 1.00 0.00 C ATOM 15 CG ARG A 2 15.810 3.385 6.510 1.00 0.00 C ATOM 16 CD ARG A 2 17.225 3.645 5.995 1.00 0.00 C ATOM 17 NE ARG A 2 18.162 2.696 6.586 1.00 0.00 N ATOM 18 CZ ARG A 2 19.198 2.232 5.898 1.00 0.00 C ATOM 19 NH1 ARG A 2 19.394 2.625 4.668 1.00 0.00 N1+ ATOM 20 NH2 ARG A 2 20.021 1.382 6.450 1.00 0.00 N ATOM 0 H ARG A 2 14.864 1.469 8.298 1.00 0.00 H new ATOM 0 HA ARG A 2 13.263 2.672 6.297 1.00 0.00 H new ATOM 0 HB2 ARG A 2 15.963 1.246 6.241 1.00 0.00 H new ATOM 0 HB3 ARG A 2 15.295 2.090 4.858 1.00 0.00 H new ATOM 0 HG2 ARG A 2 15.148 4.198 6.212 1.00 0.00 H new ATOM 0 HG3 ARG A 2 15.808 3.356 7.600 1.00 0.00 H new ATOM 0 HD2 ARG A 2 17.246 3.558 4.909 1.00 0.00 H new ATOM 0 HD3 ARG A 2 17.526 4.664 6.239 1.00 0.00 H new ATOM 0 HE ARG A 2 18.018 2.383 7.546 1.00 0.00 H new ATOM 0 HH11 ARG A 2 18.751 3.289 4.236 1.00 0.00 H new ATOM 0 HH12 ARG A 2 20.190 2.268 4.139 1.00 0.00 H new ATOM 0 HH21 ARG A 2 19.868 1.074 7.410 1.00 0.00 H new ATOM 0 HH22 ARG A 2 20.817 1.026 5.921 1.00 0.00 H new ATOM 34 N ILE A 3 13.619 -0.599 6.164 1.00 0.00 N ATOM 35 CA ILE A 3 13.100 -1.806 5.532 1.00 0.00 C ATOM 36 C ILE A 3 11.575 -1.825 5.587 1.00 0.00 C ATOM 37 O ILE A 3 10.936 -2.717 5.030 1.00 0.00 O ATOM 38 CB ILE A 3 13.653 -3.043 6.237 1.00 0.00 C ATOM 39 CG1 ILE A 3 15.177 -3.072 6.092 1.00 0.00 C ATOM 40 CG2 ILE A 3 13.059 -4.303 5.604 1.00 0.00 C ATOM 41 CD1 ILE A 3 15.548 -3.204 4.613 1.00 0.00 C ATOM 0 H ILE A 3 14.248 -0.767 6.949 1.00 0.00 H new ATOM 0 HA ILE A 3 13.415 -1.812 4.489 1.00 0.00 H new ATOM 0 HB ILE A 3 13.386 -3.008 7.293 1.00 0.00 H new ATOM 0 HG12 ILE A 3 15.609 -2.161 6.506 1.00 0.00 H new ATOM 0 HG13 ILE A 3 15.591 -3.907 6.657 1.00 0.00 H new ATOM 0 HG21 ILE A 3 13.455 -5.185 6.108 1.00 0.00 H new ATOM 0 HG22 ILE A 3 11.974 -4.284 5.705 1.00 0.00 H new ATOM 0 HG23 ILE A 3 13.325 -4.339 4.548 1.00 0.00 H new ATOM 0 HD11 ILE A 3 16.633 -3.225 4.510 1.00 0.00 H new ATOM 0 HD12 ILE A 3 15.128 -4.127 4.214 1.00 0.00 H new ATOM 0 HD13 ILE A 3 15.147 -2.354 4.060 1.00 0.00 H new ATOM 53 N ASP A 4 11.000 -0.837 6.263 1.00 0.00 N ATOM 54 CA ASP A 4 9.549 -0.753 6.387 1.00 0.00 C ATOM 55 C ASP A 4 8.907 -0.534 5.021 1.00 0.00 C ATOM 56 O ASP A 4 7.853 -1.097 4.723 1.00 0.00 O ATOM 57 CB ASP A 4 9.170 0.398 7.321 1.00 0.00 C ATOM 58 CG ASP A 4 9.213 -0.072 8.771 1.00 0.00 C ATOM 59 OD1 ASP A 4 9.424 -1.256 8.983 1.00 0.00 O ATOM 60 OD2 ASP A 4 9.033 0.757 9.648 1.00 0.00 O1- ATOM 0 H ASP A 4 11.511 -0.088 6.730 1.00 0.00 H new ATOM 0 HA ASP A 4 9.184 -1.692 6.802 1.00 0.00 H new ATOM 0 HB2 ASP A 4 9.857 1.233 7.180 1.00 0.00 H new ATOM 0 HB3 ASP A 4 8.172 0.762 7.077 1.00 0.00 H new HETATM 65 N DBU A 5 9.548 0.286 4.195 1.00 0.00 N HETATM 66 CA DBU A 5 9.046 0.564 2.907 1.00 0.00 C HETATM 67 CB DBU A 5 8.311 1.676 2.478 1.00 0.00 C HETATM 68 CG DBU A 5 7.903 2.831 3.359 1.00 0.00 C HETATM 69 C DBU A 5 9.404 -0.543 1.946 1.00 0.00 C HETATM 70 O DBU A 5 8.540 -1.208 1.375 1.00 0.00 O HETATM 0 HG3 DBU A 5 7.280 2.464 4.175 1.00 0.00 H new HETATM 0 HG2 DBU A 5 8.793 3.308 3.769 1.00 0.00 H new HETATM 0 HG1 DBU A 5 7.341 3.556 2.771 1.00 0.00 H new HETATM 0 HB DBU A 5 8.012 1.710 1.430 1.00 0.00 H new ATOM 76 N CYS A 6 10.706 -0.747 1.765 1.00 0.00 N ATOM 77 CA CYS A 6 11.188 -1.788 0.865 1.00 0.00 C ATOM 78 C CYS A 6 11.644 -3.009 1.656 1.00 0.00 C ATOM 79 O CYS A 6 12.800 -3.092 2.073 1.00 0.00 O ATOM 80 CB CYS A 6 12.361 -1.260 0.037 1.00 0.00 C ATOM 81 SG CYS A 6 12.204 0.533 -0.156 1.00 0.00 S ATOM 0 H CYS A 6 11.440 -0.210 2.226 1.00 0.00 H new ATOM 0 HA CYS A 6 10.370 -2.075 0.204 1.00 0.00 H new ATOM 0 HB2 CYS A 6 13.304 -1.503 0.527 1.00 0.00 H new ATOM 0 HB3 CYS A 6 12.376 -1.742 -0.941 1.00 0.00 H new ATOM 86 N PRO A 7 10.764 -3.952 1.856 1.00 0.00 N ATOM 87 CA PRO A 7 11.076 -5.200 2.608 1.00 0.00 C ATOM 88 C PRO A 7 11.999 -6.130 1.824 1.00 0.00 C ATOM 89 O PRO A 7 11.710 -6.488 0.682 1.00 0.00 O ATOM 90 CB PRO A 7 9.705 -5.845 2.823 1.00 0.00 C ATOM 91 CG PRO A 7 8.843 -5.321 1.724 1.00 0.00 C ATOM 92 CD PRO A 7 9.372 -3.927 1.383 1.00 0.00 C ATOM 0 HA PRO A 7 11.607 -4.995 3.538 1.00 0.00 H new ATOM 0 HB2 PRO A 7 9.772 -6.932 2.785 1.00 0.00 H new ATOM 0 HB3 PRO A 7 9.297 -5.585 3.800 1.00 0.00 H new ATOM 0 HG2 PRO A 7 8.885 -5.975 0.853 1.00 0.00 H new ATOM 0 HG3 PRO A 7 7.800 -5.274 2.038 1.00 0.00 H new ATOM 0 HD2 PRO A 7 9.317 -3.730 0.312 1.00 0.00 H new ATOM 0 HD3 PRO A 7 8.795 -3.148 1.881 1.00 0.00 H new ATOM 100 N ALA A 8 13.108 -6.515 2.446 1.00 0.00 N ATOM 101 CA ALA A 8 14.065 -7.404 1.796 1.00 0.00 C ATOM 102 C ALA A 8 14.911 -6.634 0.785 1.00 0.00 C ATOM 103 O ALA A 8 15.993 -7.077 0.402 1.00 0.00 O ATOM 104 CB ALA A 8 13.326 -8.540 1.086 1.00 0.00 C ATOM 0 H ALA A 8 13.365 -6.229 3.391 1.00 0.00 H new ATOM 0 HA ALA A 8 14.721 -7.821 2.560 1.00 0.00 H new ATOM 0 HB1 ALA A 8 14.048 -9.198 0.604 1.00 0.00 H new ATOM 0 HB2 ALA A 8 12.747 -9.108 1.814 1.00 0.00 H new ATOM 0 HB3 ALA A 8 12.656 -8.124 0.334 1.00 0.00 H new ATOM 110 N GLY A 9 14.408 -5.481 0.358 1.00 0.00 N ATOM 111 CA GLY A 9 15.125 -4.659 -0.610 1.00 0.00 C ATOM 112 C GLY A 9 16.449 -4.169 -0.034 1.00 0.00 C ATOM 113 O GLY A 9 17.453 -4.090 -0.741 1.00 0.00 O ATOM 0 H GLY A 9 13.514 -5.097 0.664 1.00 0.00 H new ATOM 0 HA2 GLY A 9 15.309 -5.235 -1.517 1.00 0.00 H new ATOM 0 HA3 GLY A 9 14.510 -3.805 -0.895 1.00 0.00 H new ATOM 117 N GLY A 10 16.441 -3.842 1.255 1.00 0.00 N ATOM 118 CA GLY A 10 17.649 -3.357 1.914 1.00 0.00 C ATOM 119 C GLY A 10 17.940 -1.912 1.525 1.00 0.00 C ATOM 120 O GLY A 10 18.415 -1.123 2.341 1.00 0.00 O ATOM 0 H GLY A 10 15.621 -3.903 1.858 1.00 0.00 H new ATOM 0 HA2 GLY A 10 17.532 -3.430 2.995 1.00 0.00 H new ATOM 0 HA3 GLY A 10 18.495 -3.988 1.642 1.00 0.00 H new ATOM 124 N GLY A 11 17.654 -1.573 0.273 1.00 0.00 N ATOM 125 CA GLY A 11 17.886 -0.218 -0.213 1.00 0.00 C ATOM 126 C GLY A 11 16.649 0.652 -0.014 1.00 0.00 C ATOM 127 O GLY A 11 16.454 1.235 1.053 1.00 0.00 O ATOM 0 H GLY A 11 17.264 -2.212 -0.419 1.00 0.00 H new ATOM 0 HA2 GLY A 11 18.733 0.221 0.314 1.00 0.00 H new ATOM 0 HA3 GLY A 11 18.149 -0.247 -1.270 1.00 0.00 H new HETATM 131 N DBB A 12 15.818 0.736 -1.047 1.00 0.00 N HETATM 132 CA DBB A 12 14.600 1.535 -0.971 1.00 0.00 C HETATM 133 C DBB A 12 14.745 2.812 -1.794 1.00 0.00 C HETATM 134 O DBB A 12 14.272 3.875 -1.393 1.00 0.00 O HETATM 135 CB DBB A 12 13.410 0.723 -1.491 1.00 0.00 C HETATM 136 CG DBB A 12 12.801 1.453 -2.687 1.00 0.00 C HETATM 0 HG3 DBB A 12 12.465 2.443 -2.377 1.00 0.00 H new HETATM 0 HG2 DBB A 12 13.550 1.554 -3.472 1.00 0.00 H new HETATM 0 HG1 DBB A 12 11.952 0.884 -3.067 1.00 0.00 H new HETATM 0 HB3 DBB A 12 13.734 -0.276 -1.783 1.00 0.00 H new HETATM 0 HA DBB A 12 14.429 1.805 0.071 1.00 0.00 H new HETATM 143 N DAL A 13 15.402 2.698 -2.943 1.00 0.00 N HETATM 144 CA DAL A 13 15.603 3.851 -3.813 1.00 0.00 C HETATM 145 CB DAL A 13 15.860 5.103 -2.970 1.00 0.00 C HETATM 146 C DAL A 13 14.358 4.065 -4.689 1.00 0.00 C HETATM 147 O DAL A 13 13.246 4.094 -4.163 1.00 0.00 O HETATM 0 HB2 DAL A 13 16.751 4.954 -2.360 1.00 0.00 H new HETATM 0 HA DAL A 13 16.466 3.667 -4.452 1.00 0.00 H new HETATM 0 H2 DAL A 13 15.218 1.780 -3.347 1.00 0.00 H new ATOM 152 N GLU A 14 14.543 4.195 -6.000 1.00 0.00 N ATOM 153 CA GLU A 14 13.415 4.390 -6.903 1.00 0.00 C ATOM 154 C GLU A 14 12.415 3.246 -6.768 1.00 0.00 C ATOM 155 O GLU A 14 11.294 3.325 -7.271 1.00 0.00 O ATOM 156 CB GLU A 14 13.912 4.468 -8.349 1.00 0.00 C ATOM 157 CG GLU A 14 14.477 3.109 -8.768 1.00 0.00 C ATOM 158 CD GLU A 14 15.023 3.189 -10.191 1.00 0.00 C ATOM 159 OE1 GLU A 14 14.301 3.654 -11.056 1.00 0.00 O ATOM 160 OE2 GLU A 14 16.156 2.784 -10.392 1.00 0.00 O1- ATOM 0 H GLU A 14 15.455 4.169 -6.457 1.00 0.00 H new ATOM 0 HA GLU A 14 12.919 5.324 -6.638 1.00 0.00 H new ATOM 0 HB2 GLU A 14 13.094 4.754 -9.011 1.00 0.00 H new ATOM 0 HB3 GLU A 14 14.679 5.237 -8.440 1.00 0.00 H new ATOM 0 HG2 GLU A 14 15.269 2.808 -8.082 1.00 0.00 H new ATOM 0 HG3 GLU A 14 13.698 2.348 -8.710 1.00 0.00 H new ATOM 167 N GLN A 15 12.829 2.182 -6.087 1.00 0.00 N ATOM 168 CA GLN A 15 11.962 1.025 -5.897 1.00 0.00 C ATOM 169 C GLN A 15 10.738 1.403 -5.068 1.00 0.00 C ATOM 170 O GLN A 15 9.667 0.817 -5.224 1.00 0.00 O ATOM 171 CB GLN A 15 12.733 -0.093 -5.191 1.00 0.00 C ATOM 172 CG GLN A 15 13.318 -1.046 -6.235 1.00 0.00 C ATOM 173 CD GLN A 15 14.144 -2.128 -5.548 1.00 0.00 C ATOM 174 OE1 GLN A 15 13.689 -2.736 -4.578 1.00 0.00 O ATOM 175 NE2 GLN A 15 15.338 -2.408 -5.994 1.00 0.00 N ATOM 0 H GLN A 15 13.752 2.097 -5.661 1.00 0.00 H new ATOM 0 HA GLN A 15 11.631 0.677 -6.875 1.00 0.00 H new ATOM 0 HB2 GLN A 15 13.531 0.330 -4.581 1.00 0.00 H new ATOM 0 HB3 GLN A 15 12.071 -0.637 -4.517 1.00 0.00 H new ATOM 0 HG2 GLN A 15 12.515 -1.502 -6.814 1.00 0.00 H new ATOM 0 HG3 GLN A 15 13.941 -0.492 -6.937 1.00 0.00 H new ATOM 0 HE21 GLN A 15 15.714 -1.904 -6.797 1.00 0.00 H new ATOM 0 HE22 GLN A 15 15.896 -3.131 -5.539 1.00 0.00 H new HETATM 184 N DBB A 16 10.907 2.384 -4.187 1.00 0.00 N HETATM 185 CA DBB A 16 9.807 2.837 -3.345 1.00 0.00 C HETATM 186 C DBB A 16 10.313 3.201 -1.952 1.00 0.00 C HETATM 187 O DBB A 16 11.075 4.152 -1.787 1.00 0.00 O HETATM 188 CB DBB A 16 9.130 4.057 -3.978 1.00 0.00 C HETATM 189 CG DBB A 16 8.690 3.695 -5.395 1.00 0.00 C HETATM 0 HG3 DBB A 16 9.561 3.409 -5.984 1.00 0.00 H new HETATM 0 HG2 DBB A 16 7.988 2.862 -5.356 1.00 0.00 H new HETATM 0 HG1 DBB A 16 8.206 4.556 -5.857 1.00 0.00 H new HETATM 0 HB3 DBB A 16 8.270 4.363 -3.382 1.00 0.00 H new HETATM 0 HA DBB A 16 9.085 2.025 -3.257 1.00 0.00 H new HETATM 0 H DBB A 16 11.855 2.348 -3.812 1.00 0.00 H new ATOM 196 N GLY A 17 9.884 2.436 -0.953 1.00 0.00 N ATOM 197 CA GLY A 17 10.290 2.693 0.422 1.00 0.00 C ATOM 198 C GLY A 17 11.756 3.113 0.488 1.00 0.00 C ATOM 199 O GLY A 17 12.481 3.024 -0.501 1.00 0.00 O ATOM 0 H GLY A 17 9.259 1.638 -1.070 1.00 0.00 H new ATOM 0 HA2 GLY A 17 9.664 3.476 0.850 1.00 0.00 H new ATOM 0 HA3 GLY A 17 10.137 1.797 1.024 1.00 0.00 H new HETATM 203 N DBU A 18 12.182 3.568 1.661 1.00 0.00 N HETATM 204 CA DBU A 18 13.520 3.974 1.842 1.00 0.00 C HETATM 205 CB DBU A 18 14.613 3.215 2.280 1.00 0.00 C HETATM 206 CG DBU A 18 14.551 1.754 2.656 1.00 0.00 C HETATM 207 C DBU A 18 13.686 5.433 1.488 1.00 0.00 C HETATM 208 O DBU A 18 13.804 6.297 2.356 1.00 0.00 O HETATM 0 HG3 DBU A 18 13.852 1.620 3.482 1.00 0.00 H new HETATM 0 HG2 DBU A 18 14.215 1.171 1.798 1.00 0.00 H new HETATM 0 HG1 DBU A 18 15.541 1.414 2.960 1.00 0.00 H new HETATM 0 HB DBU A 18 15.578 3.716 2.355 1.00 0.00 H new ATOM 214 N CYS A 19 13.695 5.710 0.188 1.00 0.00 N ATOM 215 CA CYS A 19 13.859 7.078 -0.290 1.00 0.00 C ATOM 216 C CYS A 19 12.530 7.671 -0.755 1.00 0.00 C ATOM 217 O CYS A 19 12.130 8.735 -0.282 1.00 0.00 O ATOM 218 CB CYS A 19 14.871 7.113 -1.436 1.00 0.00 C ATOM 219 SG CYS A 19 14.312 6.020 -2.767 1.00 0.00 S ATOM 0 H CYS A 19 13.592 5.012 -0.548 1.00 0.00 H new ATOM 0 HA CYS A 19 14.226 7.681 0.541 1.00 0.00 H new ATOM 0 HB2 CYS A 19 14.980 8.132 -1.809 1.00 0.00 H new ATOM 0 HB3 CYS A 19 15.852 6.798 -1.079 1.00 0.00 H new ATOM 224 N CYS A 20 11.852 6.983 -1.667 1.00 0.00 N ATOM 225 CA CYS A 20 10.576 7.464 -2.180 1.00 0.00 C ATOM 226 C CYS A 20 9.888 8.358 -1.153 1.00 0.00 C ATOM 227 O CYS A 20 9.140 7.832 -0.344 1.00 0.00 O ATOM 228 CB CYS A 20 9.668 6.281 -2.518 1.00 0.00 C ATOM 229 SG CYS A 20 10.300 5.435 -3.988 1.00 0.00 S ATOM 230 OXT CYS A 20 10.119 9.556 -1.190 1.00 0.00 O ATOM 0 H CYS A 20 12.163 6.096 -2.064 1.00 0.00 H new ATOM 0 HA CYS A 20 10.766 8.045 -3.083 1.00 0.00 H new ATOM 0 HB2 CYS A 20 9.626 5.589 -1.677 1.00 0.00 H new ATOM 0 HB3 CYS A 20 8.650 6.629 -2.695 1.00 0.00 H new TER 235 CYS A 20