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 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 Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 GLN : amide:sc= -0.237 X(o=-0.24,f=-0.63) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 7.959 2.907 9.162 1.00 0.00 N ATOM 2 CA GLY A 1 7.939 1.606 8.434 1.00 0.00 C ATOM 3 C GLY A 1 8.606 1.772 7.073 1.00 0.00 C ATOM 4 O GLY A 1 7.975 1.580 6.033 1.00 0.00 O ATOM 0 H1 GLY A 1 7.504 2.793 10.090 1.00 0.00 H new ATOM 0 H2 GLY A 1 8.943 3.215 9.295 1.00 0.00 H new ATOM 0 H3 GLY A 1 7.444 3.622 8.610 1.00 0.00 H new ATOM 0 HA2 GLY A 1 8.459 0.845 9.015 1.00 0.00 H new ATOM 0 HA3 GLY A 1 6.912 1.264 8.308 1.00 0.00 H new ATOM 10 N ARG A 2 9.887 2.129 7.088 1.00 0.00 N ATOM 11 CA ARG A 2 10.631 2.319 5.848 1.00 0.00 C ATOM 12 C ARG A 2 10.745 1.005 5.084 1.00 0.00 C ATOM 13 O ARG A 2 10.662 0.979 3.855 1.00 0.00 O ATOM 14 CB ARG A 2 12.029 2.860 6.154 1.00 0.00 C ATOM 15 CG ARG A 2 11.922 4.312 6.624 1.00 0.00 C ATOM 16 CD ARG A 2 13.315 4.844 6.966 1.00 0.00 C ATOM 17 NE ARG A 2 13.232 6.231 7.409 1.00 0.00 N ATOM 18 CZ ARG A 2 14.313 6.891 7.811 1.00 0.00 C ATOM 19 NH1 ARG A 2 15.476 6.299 7.811 1.00 0.00 N1+ ATOM 20 NH2 ARG A 2 14.211 8.130 8.207 1.00 0.00 N ATOM 0 H ARG A 2 10.427 2.291 7.938 1.00 0.00 H new ATOM 0 HA ARG A 2 10.093 3.038 5.230 1.00 0.00 H new ATOM 0 HB2 ARG A 2 12.506 2.252 6.923 1.00 0.00 H new ATOM 0 HB3 ARG A 2 12.657 2.800 5.265 1.00 0.00 H new ATOM 0 HG2 ARG A 2 11.469 4.925 5.845 1.00 0.00 H new ATOM 0 HG3 ARG A 2 11.273 4.375 7.497 1.00 0.00 H new ATOM 0 HD2 ARG A 2 13.764 4.232 7.748 1.00 0.00 H new ATOM 0 HD3 ARG A 2 13.964 4.772 6.093 1.00 0.00 H new ATOM 0 HE ARG A 2 12.328 6.703 7.410 1.00 0.00 H new ATOM 0 HH11 ARG A 2 15.555 5.330 7.502 1.00 0.00 H new ATOM 0 HH12 ARG A 2 16.306 6.805 8.119 1.00 0.00 H new ATOM 0 HH21 ARG A 2 13.302 8.592 8.208 1.00 0.00 H new ATOM 0 HH22 ARG A 2 15.041 8.637 8.516 1.00 0.00 H new ATOM 34 N ILE A 3 10.935 -0.086 5.818 1.00 0.00 N ATOM 35 CA ILE A 3 11.060 -1.402 5.203 1.00 0.00 C ATOM 36 C ILE A 3 9.747 -1.813 4.547 1.00 0.00 C ATOM 37 O ILE A 3 9.730 -2.631 3.628 1.00 0.00 O ATOM 38 CB ILE A 3 11.447 -2.431 6.266 1.00 0.00 C ATOM 39 CG1 ILE A 3 12.832 -2.089 6.816 1.00 0.00 C ATOM 40 CG2 ILE A 3 11.477 -3.825 5.639 1.00 0.00 C ATOM 41 CD1 ILE A 3 13.089 -2.892 8.090 1.00 0.00 C ATOM 0 H ILE A 3 11.006 -0.085 6.836 1.00 0.00 H new ATOM 0 HA ILE A 3 11.834 -1.357 4.437 1.00 0.00 H new ATOM 0 HB ILE A 3 10.717 -2.414 7.075 1.00 0.00 H new ATOM 0 HG12 ILE A 3 13.596 -2.314 6.072 1.00 0.00 H new ATOM 0 HG13 ILE A 3 12.897 -1.022 7.027 1.00 0.00 H new ATOM 0 HG21 ILE A 3 11.753 -4.559 6.396 1.00 0.00 H new ATOM 0 HG22 ILE A 3 10.491 -4.067 5.242 1.00 0.00 H new ATOM 0 HG23 ILE A 3 12.208 -3.845 4.831 1.00 0.00 H new ATOM 0 HD11 ILE A 3 14.077 -2.647 8.481 1.00 0.00 H new ATOM 0 HD12 ILE A 3 12.332 -2.645 8.835 1.00 0.00 H new ATOM 0 HD13 ILE A 3 13.042 -3.957 7.864 1.00 0.00 H new ATOM 53 N ASP A 4 8.648 -1.238 5.024 1.00 0.00 N ATOM 54 CA ASP A 4 7.335 -1.553 4.474 1.00 0.00 C ATOM 55 C ASP A 4 7.267 -1.177 2.997 1.00 0.00 C ATOM 56 O ASP A 4 6.755 -1.937 2.175 1.00 0.00 O ATOM 57 CB ASP A 4 6.251 -0.793 5.243 1.00 0.00 C ATOM 58 CG ASP A 4 4.876 -1.134 4.681 1.00 0.00 C ATOM 59 OD1 ASP A 4 4.824 -1.823 3.674 1.00 0.00 O ATOM 60 OD2 ASP A 4 3.895 -0.702 5.263 1.00 0.00 O1- ATOM 0 H ASP A 4 8.640 -0.557 5.784 1.00 0.00 H new ATOM 0 HA ASP A 4 7.169 -2.626 4.573 1.00 0.00 H new ATOM 0 HB2 ASP A 4 6.295 -1.052 6.301 1.00 0.00 H new ATOM 0 HB3 ASP A 4 6.427 0.280 5.170 1.00 0.00 H new HETATM 65 N DBU A 5 7.788 0.001 2.664 1.00 0.00 N HETATM 66 CA DBU A 5 7.783 0.448 1.327 1.00 0.00 C HETATM 67 CB DBU A 5 7.048 1.493 0.754 1.00 0.00 C HETATM 68 CG DBU A 5 6.077 2.378 1.498 1.00 0.00 C HETATM 69 C DBU A 5 8.732 -0.385 0.501 1.00 0.00 C HETATM 70 O DBU A 5 8.414 -0.843 -0.596 1.00 0.00 O HETATM 0 HG3 DBU A 5 5.281 1.767 1.924 1.00 0.00 H new HETATM 0 HG2 DBU A 5 6.601 2.901 2.298 1.00 0.00 H new HETATM 0 HG1 DBU A 5 5.647 3.106 0.810 1.00 0.00 H new HETATM 0 HB DBU A 5 7.187 1.682 -0.310 1.00 0.00 H new ATOM 76 N CYS A 6 9.926 -0.584 1.050 1.00 0.00 N ATOM 77 CA CYS A 6 10.950 -1.370 0.373 1.00 0.00 C ATOM 78 C CYS A 6 11.194 -2.675 1.120 1.00 0.00 C ATOM 79 O CYS A 6 11.940 -2.710 2.099 1.00 0.00 O ATOM 80 CB CYS A 6 12.251 -0.573 0.307 1.00 0.00 C ATOM 81 SG CYS A 6 13.408 -1.408 -0.807 1.00 0.00 S ATOM 0 H CYS A 6 10.207 -0.213 1.958 1.00 0.00 H new ATOM 0 HA CYS A 6 10.607 -1.596 -0.637 1.00 0.00 H new ATOM 0 HB2 CYS A 6 12.054 0.439 -0.047 1.00 0.00 H new ATOM 0 HB3 CYS A 6 12.687 -0.483 1.302 1.00 0.00 H new ATOM 86 N PRO A 7 10.582 -3.743 0.683 1.00 0.00 N ATOM 87 CA PRO A 7 10.740 -5.074 1.335 1.00 0.00 C ATOM 88 C PRO A 7 12.205 -5.497 1.409 1.00 0.00 C ATOM 89 O PRO A 7 12.903 -5.521 0.397 1.00 0.00 O ATOM 90 CB PRO A 7 9.944 -6.026 0.435 1.00 0.00 C ATOM 91 CG PRO A 7 9.003 -5.159 -0.337 1.00 0.00 C ATOM 92 CD PRO A 7 9.679 -3.797 -0.473 1.00 0.00 C ATOM 0 HA PRO A 7 10.387 -5.069 2.366 1.00 0.00 H new ATOM 0 HB2 PRO A 7 10.605 -6.578 -0.233 1.00 0.00 H new ATOM 0 HB3 PRO A 7 9.401 -6.763 1.027 1.00 0.00 H new ATOM 0 HG2 PRO A 7 8.796 -5.589 -1.317 1.00 0.00 H new ATOM 0 HG3 PRO A 7 8.048 -5.068 0.180 1.00 0.00 H new ATOM 0 HD2 PRO A 7 10.225 -3.712 -1.413 1.00 0.00 H new ATOM 0 HD3 PRO A 7 8.952 -2.985 -0.452 1.00 0.00 H new ATOM 100 N ALA A 8 12.655 -5.833 2.614 1.00 0.00 N ATOM 101 CA ALA A 8 14.038 -6.255 2.816 1.00 0.00 C ATOM 102 C ALA A 8 14.949 -5.676 1.734 1.00 0.00 C ATOM 103 O ALA A 8 15.848 -6.354 1.242 1.00 0.00 O ATOM 104 CB ALA A 8 14.127 -7.783 2.796 1.00 0.00 C ATOM 0 H ALA A 8 12.087 -5.822 3.461 1.00 0.00 H new ATOM 0 HA ALA A 8 14.369 -5.882 3.785 1.00 0.00 H new ATOM 0 HB1 ALA A 8 15.162 -8.089 2.947 1.00 0.00 H new ATOM 0 HB2 ALA A 8 13.507 -8.194 3.593 1.00 0.00 H new ATOM 0 HB3 ALA A 8 13.776 -8.155 1.834 1.00 0.00 H new ATOM 110 N GLY A 9 14.708 -4.420 1.370 1.00 0.00 N ATOM 111 CA GLY A 9 15.516 -3.764 0.347 1.00 0.00 C ATOM 112 C GLY A 9 16.402 -2.687 0.960 1.00 0.00 C ATOM 113 O GLY A 9 15.910 -1.705 1.515 1.00 0.00 O ATOM 0 H GLY A 9 13.967 -3.840 1.764 1.00 0.00 H new ATOM 0 HA2 GLY A 9 16.135 -4.503 -0.162 1.00 0.00 H new ATOM 0 HA3 GLY A 9 14.865 -3.320 -0.406 1.00 0.00 H new ATOM 117 N GLY A 10 17.714 -2.875 0.855 1.00 0.00 N ATOM 118 CA GLY A 10 18.659 -1.910 1.404 1.00 0.00 C ATOM 119 C GLY A 10 18.554 -0.571 0.683 1.00 0.00 C ATOM 120 O GLY A 10 18.451 0.480 1.316 1.00 0.00 O ATOM 0 H GLY A 10 18.144 -3.680 0.399 1.00 0.00 H new ATOM 0 HA2 GLY A 10 18.465 -1.771 2.468 1.00 0.00 H new ATOM 0 HA3 GLY A 10 19.674 -2.297 1.313 1.00 0.00 H new ATOM 124 N GLY A 11 18.577 -0.617 -0.645 1.00 0.00 N ATOM 125 CA GLY A 11 18.479 0.602 -1.442 1.00 0.00 C ATOM 126 C GLY A 11 17.125 1.262 -1.239 1.00 0.00 C ATOM 127 O GLY A 11 17.033 2.463 -0.984 1.00 0.00 O ATOM 0 H GLY A 11 18.662 -1.476 -1.188 1.00 0.00 H new ATOM 0 HA2 GLY A 11 19.273 1.293 -1.160 1.00 0.00 H new ATOM 0 HA3 GLY A 11 18.621 0.367 -2.497 1.00 0.00 H new HETATM 131 N DBB A 12 16.077 0.459 -1.358 1.00 0.00 N HETATM 132 CA DBB A 12 14.721 0.946 -1.194 1.00 0.00 C HETATM 133 C DBB A 12 14.580 2.338 -1.786 1.00 0.00 C HETATM 134 O DBB A 12 13.713 3.098 -1.362 1.00 0.00 O HETATM 135 CB DBB A 12 13.751 -0.006 -1.898 1.00 0.00 C HETATM 136 CG DBB A 12 12.497 0.779 -2.294 1.00 0.00 C HETATM 0 HG3 DBB A 12 12.029 1.192 -1.400 1.00 0.00 H new HETATM 0 HG2 DBB A 12 12.773 1.591 -2.967 1.00 0.00 H new HETATM 0 HG1 DBB A 12 11.795 0.114 -2.797 1.00 0.00 H new HETATM 0 HB3 DBB A 12 14.220 -0.440 -2.781 1.00 0.00 H new HETATM 0 HA DBB A 12 14.490 0.992 -0.130 1.00 0.00 H new HETATM 0 H1 DBB A 12 16.332 -0.465 -1.011 1.00 0.00 H new HETATM 143 N DAL A 13 15.439 2.652 -2.761 1.00 0.00 N HETATM 144 CA DAL A 13 15.415 3.954 -3.421 1.00 0.00 C HETATM 145 CB DAL A 13 14.877 4.982 -2.458 1.00 0.00 C HETATM 146 C DAL A 13 14.536 3.942 -4.678 1.00 0.00 C HETATM 147 O DAL A 13 13.442 4.506 -4.673 1.00 0.00 O HETATM 0 HB3 DAL A 13 13.867 4.704 -2.156 1.00 0.00 H new HETATM 0 HB1 DAL A 13 14.855 5.958 -2.942 1.00 0.00 H new HETATM 0 HA DAL A 13 16.434 4.197 -3.723 1.00 0.00 H new HETATM 0 H2 DAL A 13 15.776 1.831 -3.264 1.00 0.00 H new ATOM 152 N GLU A 14 15.006 3.310 -5.755 1.00 0.00 N ATOM 153 CA GLU A 14 14.231 3.263 -6.988 1.00 0.00 C ATOM 154 C GLU A 14 12.953 2.459 -6.784 1.00 0.00 C ATOM 155 O GLU A 14 11.914 2.762 -7.372 1.00 0.00 O ATOM 156 CB GLU A 14 15.062 2.638 -8.108 1.00 0.00 C ATOM 157 CG GLU A 14 14.275 2.701 -9.420 1.00 0.00 C ATOM 158 CD GLU A 14 15.110 2.128 -10.559 1.00 0.00 C ATOM 159 OE1 GLU A 14 16.233 2.576 -10.727 1.00 0.00 O ATOM 160 OE2 GLU A 14 14.614 1.254 -11.250 1.00 0.00 O1- ATOM 0 H GLU A 14 15.906 2.832 -5.796 1.00 0.00 H new ATOM 0 HA GLU A 14 13.964 4.282 -7.267 1.00 0.00 H new ATOM 0 HB2 GLU A 14 16.009 3.168 -8.213 1.00 0.00 H new ATOM 0 HB3 GLU A 14 15.302 1.603 -7.864 1.00 0.00 H new ATOM 0 HG2 GLU A 14 13.345 2.141 -9.323 1.00 0.00 H new ATOM 0 HG3 GLU A 14 14.004 3.733 -9.641 1.00 0.00 H new ATOM 167 N GLN A 15 13.038 1.436 -5.945 1.00 0.00 N ATOM 168 CA GLN A 15 11.889 0.590 -5.664 1.00 0.00 C ATOM 169 C GLN A 15 10.776 1.401 -4.995 1.00 0.00 C ATOM 170 O GLN A 15 9.594 1.098 -5.161 1.00 0.00 O ATOM 171 CB GLN A 15 12.313 -0.566 -4.754 1.00 0.00 C ATOM 172 CG GLN A 15 12.389 -1.862 -5.564 1.00 0.00 C ATOM 173 CD GLN A 15 10.996 -2.261 -6.045 1.00 0.00 C ATOM 174 OE1 GLN A 15 10.040 -2.234 -5.271 1.00 0.00 O ATOM 175 NE2 GLN A 15 10.828 -2.644 -7.281 1.00 0.00 N ATOM 0 H GLN A 15 13.889 1.173 -5.448 1.00 0.00 H new ATOM 0 HA GLN A 15 11.508 0.190 -6.604 1.00 0.00 H new ATOM 0 HB2 GLN A 15 13.282 -0.350 -4.304 1.00 0.00 H new ATOM 0 HB3 GLN A 15 11.600 -0.678 -3.937 1.00 0.00 H new ATOM 0 HG2 GLN A 15 13.053 -1.728 -6.418 1.00 0.00 H new ATOM 0 HG3 GLN A 15 12.813 -2.658 -4.952 1.00 0.00 H new ATOM 0 HE21 GLN A 15 11.622 -2.665 -7.921 1.00 0.00 H new ATOM 0 HE22 GLN A 15 9.902 -2.922 -7.607 1.00 0.00 H new HETATM 184 N DBB A 16 11.159 2.430 -4.240 1.00 0.00 N HETATM 185 CA DBB A 16 10.179 3.271 -3.556 1.00 0.00 C HETATM 186 C DBB A 16 10.436 3.301 -2.049 1.00 0.00 C HETATM 187 O DBB A 16 11.562 3.545 -1.612 1.00 0.00 O HETATM 188 CB DBB A 16 10.235 4.698 -4.113 1.00 0.00 C HETATM 189 CG DBB A 16 10.622 4.639 -5.589 1.00 0.00 C HETATM 0 HG3 DBB A 16 11.599 4.166 -5.690 1.00 0.00 H new HETATM 0 HG2 DBB A 16 9.879 4.059 -6.137 1.00 0.00 H new HETATM 0 HG1 DBB A 16 10.665 5.650 -5.995 1.00 0.00 H new HETATM 0 HB3 DBB A 16 9.267 5.186 -3.996 1.00 0.00 H new HETATM 0 HA DBB A 16 9.190 2.847 -3.730 1.00 0.00 H new ATOM 196 N GLY A 17 9.382 3.056 -1.270 1.00 0.00 N ATOM 197 CA GLY A 17 9.482 3.050 0.191 1.00 0.00 C ATOM 198 C GLY A 17 10.824 3.600 0.666 1.00 0.00 C ATOM 199 O GLY A 17 11.233 4.686 0.268 1.00 0.00 O ATOM 0 H GLY A 17 8.447 2.859 -1.627 1.00 0.00 H new ATOM 0 HA2 GLY A 17 8.674 3.647 0.614 1.00 0.00 H new ATOM 0 HA3 GLY A 17 9.354 2.033 0.561 1.00 0.00 H new HETATM 203 N DBU A 18 11.504 2.838 1.519 1.00 0.00 N HETATM 204 CA DBU A 18 12.761 3.213 2.042 1.00 0.00 C HETATM 205 CB DBU A 18 13.749 2.407 2.623 1.00 0.00 C HETATM 206 CG DBU A 18 13.672 0.916 2.825 1.00 0.00 C HETATM 207 C DBU A 18 13.018 4.695 1.921 1.00 0.00 C HETATM 208 O DBU A 18 12.432 5.532 2.608 1.00 0.00 O HETATM 0 HG3 DBU A 18 12.819 0.679 3.461 1.00 0.00 H new HETATM 0 HG2 DBU A 18 13.553 0.424 1.860 1.00 0.00 H new HETATM 0 HG1 DBU A 18 14.588 0.565 3.301 1.00 0.00 H new HETATM 0 HB DBU A 18 14.658 2.905 2.960 1.00 0.00 H new HETATM 0 H DBU A 18 11.216 1.860 1.537 1.00 0.00 H new ATOM 214 N CYS A 19 13.933 5.009 1.013 1.00 0.00 N ATOM 215 CA CYS A 19 14.315 6.400 0.765 1.00 0.00 C ATOM 216 C CYS A 19 13.100 7.204 0.320 1.00 0.00 C ATOM 217 O CYS A 19 12.922 8.352 0.728 1.00 0.00 O ATOM 218 CB CYS A 19 15.400 6.489 -0.318 1.00 0.00 C ATOM 219 SG CYS A 19 15.805 4.849 -0.924 1.00 0.00 S ATOM 0 H CYS A 19 14.424 4.326 0.437 1.00 0.00 H new ATOM 0 HA CYS A 19 14.710 6.809 1.695 1.00 0.00 H new ATOM 0 HB2 CYS A 19 15.052 7.113 -1.141 1.00 0.00 H new ATOM 0 HB3 CYS A 19 16.292 6.965 0.089 1.00 0.00 H new ATOM 224 N CYS A 20 12.262 6.593 -0.514 1.00 0.00 N ATOM 225 CA CYS A 20 11.062 7.264 -0.999 1.00 0.00 C ATOM 226 C CYS A 20 10.155 7.638 0.170 1.00 0.00 C ATOM 227 O CYS A 20 9.708 6.736 0.860 1.00 0.00 O ATOM 228 CB CYS A 20 10.303 6.347 -1.960 1.00 0.00 C ATOM 229 SG CYS A 20 11.452 5.646 -3.169 1.00 0.00 S ATOM 230 OXT CYS A 20 9.922 8.820 0.360 1.00 0.00 O ATOM 0 H CYS A 20 12.391 5.644 -0.864 1.00 0.00 H new ATOM 0 HA CYS A 20 11.360 8.172 -1.523 1.00 0.00 H new ATOM 0 HB2 CYS A 20 9.812 5.548 -1.404 1.00 0.00 H new ATOM 0 HB3 CYS A 20 9.520 6.907 -2.471 1.00 0.00 H new TER 235 CYS A 20