USER MOD reduce.3.24.130724 H: found=0, std=0, add=106, 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 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 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 GLN : amide:sc= -0.47 X(o=-0.47,f=-0.53) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 15.472 -0.964 10.744 1.00 0.00 N ATOM 2 CA GLY A 1 14.459 -1.152 9.667 1.00 0.00 C ATOM 3 C GLY A 1 14.956 -0.500 8.383 1.00 0.00 C ATOM 4 O GLY A 1 14.420 0.519 7.945 1.00 0.00 O ATOM 0 H1 GLY A 1 15.133 -1.409 11.621 1.00 0.00 H new ATOM 0 H2 GLY A 1 16.370 -1.404 10.457 1.00 0.00 H new ATOM 0 H3 GLY A 1 15.621 0.052 10.907 1.00 0.00 H new ATOM 0 HA2 GLY A 1 14.280 -2.215 9.502 1.00 0.00 H new ATOM 0 HA3 GLY A 1 13.508 -0.712 9.967 1.00 0.00 H new ATOM 10 N ARG A 2 15.981 -1.094 7.779 1.00 0.00 N ATOM 11 CA ARG A 2 16.543 -0.559 6.545 1.00 0.00 C ATOM 12 C ARG A 2 15.485 -0.521 5.448 1.00 0.00 C ATOM 13 O ARG A 2 15.462 0.395 4.626 1.00 0.00 O ATOM 14 CB ARG A 2 17.722 -1.423 6.090 1.00 0.00 C ATOM 15 CG ARG A 2 18.907 -1.209 7.035 1.00 0.00 C ATOM 16 CD ARG A 2 20.045 -2.152 6.646 1.00 0.00 C ATOM 17 NE ARG A 2 20.547 -1.819 5.317 1.00 0.00 N ATOM 18 CZ ARG A 2 21.492 -0.900 5.150 1.00 0.00 C ATOM 19 NH1 ARG A 2 21.987 -0.279 6.185 1.00 0.00 N1+ ATOM 20 NH2 ARG A 2 21.925 -0.621 3.952 1.00 0.00 N ATOM 0 H ARG A 2 16.436 -1.940 8.122 1.00 0.00 H new ATOM 0 HA ARG A 2 16.890 0.457 6.736 1.00 0.00 H new ATOM 0 HB2 ARG A 2 17.434 -2.474 6.083 1.00 0.00 H new ATOM 0 HB3 ARG A 2 18.005 -1.163 5.070 1.00 0.00 H new ATOM 0 HG2 ARG A 2 19.245 -0.174 6.984 1.00 0.00 H new ATOM 0 HG3 ARG A 2 18.603 -1.394 8.065 1.00 0.00 H new ATOM 0 HD2 ARG A 2 20.852 -2.080 7.375 1.00 0.00 H new ATOM 0 HD3 ARG A 2 19.693 -3.183 6.661 1.00 0.00 H new ATOM 0 HE ARG A 2 20.166 -2.300 4.502 1.00 0.00 H new ATOM 0 HH11 ARG A 2 21.649 -0.499 7.122 1.00 0.00 H new ATOM 0 HH12 ARG A 2 22.712 0.427 6.058 1.00 0.00 H new ATOM 0 HH21 ARG A 2 21.538 -1.108 3.144 1.00 0.00 H new ATOM 0 HH22 ARG A 2 22.650 0.084 3.823 1.00 0.00 H new ATOM 34 N ILE A 3 14.610 -1.519 5.442 1.00 0.00 N ATOM 35 CA ILE A 3 13.550 -1.589 4.441 1.00 0.00 C ATOM 36 C ILE A 3 12.681 -0.335 4.500 1.00 0.00 C ATOM 37 O ILE A 3 12.267 0.193 3.470 1.00 0.00 O ATOM 38 CB ILE A 3 12.684 -2.827 4.682 1.00 0.00 C ATOM 39 CG1 ILE A 3 11.814 -2.610 5.925 1.00 0.00 C ATOM 40 CG2 ILE A 3 13.583 -4.044 4.899 1.00 0.00 C ATOM 41 CD1 ILE A 3 12.694 -2.649 7.178 1.00 0.00 C ATOM 0 H ILE A 3 14.612 -2.287 6.114 1.00 0.00 H new ATOM 0 HA ILE A 3 14.008 -1.656 3.454 1.00 0.00 H new ATOM 0 HB ILE A 3 12.045 -2.995 3.815 1.00 0.00 H new ATOM 0 HG12 ILE A 3 11.299 -1.651 5.859 1.00 0.00 H new ATOM 0 HG13 ILE A 3 11.046 -3.381 5.983 1.00 0.00 H new ATOM 0 HG21 ILE A 3 12.966 -4.926 5.071 1.00 0.00 H new ATOM 0 HG22 ILE A 3 14.203 -4.201 4.016 1.00 0.00 H new ATOM 0 HG23 ILE A 3 14.222 -3.874 5.765 1.00 0.00 H new ATOM 0 HD11 ILE A 3 12.075 -2.495 8.062 1.00 0.00 H new ATOM 0 HD12 ILE A 3 13.188 -3.618 7.246 1.00 0.00 H new ATOM 0 HD13 ILE A 3 13.446 -1.862 7.119 1.00 0.00 H new ATOM 53 N ASP A 4 12.404 0.136 5.712 1.00 0.00 N ATOM 54 CA ASP A 4 11.581 1.325 5.891 1.00 0.00 C ATOM 55 C ASP A 4 10.634 1.505 4.709 1.00 0.00 C ATOM 56 O ASP A 4 10.656 2.535 4.037 1.00 0.00 O ATOM 57 CB ASP A 4 12.472 2.559 6.029 1.00 0.00 C ATOM 58 CG ASP A 4 13.133 2.576 7.401 1.00 0.00 C ATOM 59 OD1 ASP A 4 12.638 1.892 8.284 1.00 0.00 O ATOM 60 OD2 ASP A 4 14.127 3.267 7.551 1.00 0.00 O1- ATOM 0 H ASP A 4 12.736 -0.285 6.580 1.00 0.00 H new ATOM 0 HA ASP A 4 10.989 1.202 6.798 1.00 0.00 H new ATOM 0 HB2 ASP A 4 13.234 2.556 5.250 1.00 0.00 H new ATOM 0 HB3 ASP A 4 11.879 3.463 5.891 1.00 0.00 H new HETATM 65 N DBU A 5 9.808 0.493 4.459 1.00 0.00 N HETATM 66 CA DBU A 5 8.891 0.548 3.388 1.00 0.00 C HETATM 67 CB DBU A 5 7.591 1.066 3.378 1.00 0.00 C HETATM 68 CG DBU A 5 6.903 1.689 4.566 1.00 0.00 C HETATM 69 C DBU A 5 9.493 -0.058 2.142 1.00 0.00 C HETATM 70 O DBU A 5 9.047 0.196 1.023 1.00 0.00 O HETATM 0 HG3 DBU A 5 6.836 0.958 5.372 1.00 0.00 H new HETATM 0 HG2 DBU A 5 7.475 2.553 4.906 1.00 0.00 H new HETATM 0 HG1 DBU A 5 5.900 2.007 4.280 1.00 0.00 H new HETATM 0 HB DBU A 5 7.035 1.015 2.442 1.00 0.00 H new ATOM 76 N CYS A 6 10.524 -0.870 2.340 1.00 0.00 N ATOM 77 CA CYS A 6 11.200 -1.518 1.222 1.00 0.00 C ATOM 78 C CYS A 6 11.632 -2.927 1.611 1.00 0.00 C ATOM 79 O CYS A 6 12.824 -3.225 1.693 1.00 0.00 O ATOM 80 CB CYS A 6 12.425 -0.703 0.805 1.00 0.00 C ATOM 81 SG CYS A 6 13.428 -1.670 -0.350 1.00 0.00 S ATOM 0 H CYS A 6 10.909 -1.095 3.258 1.00 0.00 H new ATOM 0 HA CYS A 6 10.505 -1.577 0.384 1.00 0.00 H new ATOM 0 HB2 CYS A 6 12.112 0.231 0.338 1.00 0.00 H new ATOM 0 HB3 CYS A 6 13.015 -0.438 1.682 1.00 0.00 H new ATOM 86 N PRO A 7 10.685 -3.788 1.851 1.00 0.00 N ATOM 87 CA PRO A 7 10.954 -5.202 2.243 1.00 0.00 C ATOM 88 C PRO A 7 11.551 -6.014 1.097 1.00 0.00 C ATOM 89 O PRO A 7 11.484 -7.243 1.093 1.00 0.00 O ATOM 90 CB PRO A 7 9.576 -5.742 2.636 1.00 0.00 C ATOM 91 CG PRO A 7 8.591 -4.875 1.926 1.00 0.00 C ATOM 92 CD PRO A 7 9.244 -3.505 1.773 1.00 0.00 C ATOM 0 HA PRO A 7 11.686 -5.269 3.048 1.00 0.00 H new ATOM 0 HB2 PRO A 7 9.465 -6.785 2.341 1.00 0.00 H new ATOM 0 HB3 PRO A 7 9.431 -5.699 3.715 1.00 0.00 H new ATOM 0 HG2 PRO A 7 8.338 -5.294 0.952 1.00 0.00 H new ATOM 0 HG3 PRO A 7 7.662 -4.800 2.492 1.00 0.00 H new ATOM 0 HD2 PRO A 7 8.979 -3.040 0.823 1.00 0.00 H new ATOM 0 HD3 PRO A 7 8.928 -2.822 2.561 1.00 0.00 H new ATOM 100 N ALA A 8 12.129 -5.317 0.123 1.00 0.00 N ATOM 101 CA ALA A 8 12.730 -5.984 -1.026 1.00 0.00 C ATOM 102 C ALA A 8 14.247 -5.837 -1.000 1.00 0.00 C ATOM 103 O ALA A 8 14.972 -6.688 -1.516 1.00 0.00 O ATOM 104 CB ALA A 8 12.180 -5.386 -2.323 1.00 0.00 C ATOM 0 H ALA A 8 12.194 -4.299 0.106 1.00 0.00 H new ATOM 0 HA ALA A 8 12.479 -7.044 -0.978 1.00 0.00 H new ATOM 0 HB1 ALA A 8 12.634 -5.889 -3.177 1.00 0.00 H new ATOM 0 HB2 ALA A 8 11.099 -5.520 -2.355 1.00 0.00 H new ATOM 0 HB3 ALA A 8 12.415 -4.322 -2.362 1.00 0.00 H new ATOM 110 N GLY A 9 14.721 -4.752 -0.395 1.00 0.00 N ATOM 111 CA GLY A 9 16.155 -4.504 -0.305 1.00 0.00 C ATOM 112 C GLY A 9 16.457 -3.414 0.716 1.00 0.00 C ATOM 113 O GLY A 9 15.606 -2.574 1.011 1.00 0.00 O ATOM 0 H GLY A 9 14.138 -4.036 0.037 1.00 0.00 H new ATOM 0 HA2 GLY A 9 16.670 -5.423 -0.024 1.00 0.00 H new ATOM 0 HA3 GLY A 9 16.539 -4.209 -1.282 1.00 0.00 H new ATOM 117 N GLY A 10 17.675 -3.430 1.250 1.00 0.00 N ATOM 118 CA GLY A 10 18.079 -2.434 2.235 1.00 0.00 C ATOM 119 C GLY A 10 18.104 -1.039 1.622 1.00 0.00 C ATOM 120 O GLY A 10 17.800 -0.051 2.289 1.00 0.00 O ATOM 0 H GLY A 10 18.394 -4.116 1.019 1.00 0.00 H new ATOM 0 HA2 GLY A 10 17.390 -2.452 3.079 1.00 0.00 H new ATOM 0 HA3 GLY A 10 19.066 -2.682 2.624 1.00 0.00 H new ATOM 124 N GLY A 11 18.472 -0.965 0.347 1.00 0.00 N ATOM 125 CA GLY A 11 18.534 0.315 -0.347 1.00 0.00 C ATOM 126 C GLY A 11 17.160 0.973 -0.402 1.00 0.00 C ATOM 127 O GLY A 11 17.037 2.188 -0.257 1.00 0.00 O ATOM 0 H GLY A 11 18.730 -1.771 -0.223 1.00 0.00 H new ATOM 0 HA2 GLY A 11 19.237 0.975 0.161 1.00 0.00 H new ATOM 0 HA3 GLY A 11 18.911 0.166 -1.359 1.00 0.00 H new HETATM 131 N DBB A 12 16.130 0.162 -0.613 1.00 0.00 N HETATM 132 CA DBB A 12 14.768 0.675 -0.688 1.00 0.00 C HETATM 133 C DBB A 12 14.748 2.032 -1.386 1.00 0.00 C HETATM 134 O DBB A 12 13.841 2.837 -1.172 1.00 0.00 O HETATM 135 CB DBB A 12 13.878 -0.311 -1.453 1.00 0.00 C HETATM 136 CG DBB A 12 12.639 0.429 -1.953 1.00 0.00 C HETATM 0 HG3 DBB A 12 12.092 0.837 -1.104 1.00 0.00 H new HETATM 0 HG2 DBB A 12 12.942 1.241 -2.614 1.00 0.00 H new HETATM 0 HG1 DBB A 12 11.998 -0.263 -2.499 1.00 0.00 H new HETATM 0 HB3 DBB A 12 14.425 -0.740 -2.292 1.00 0.00 H new HETATM 0 HA DBB A 12 14.386 0.794 0.326 1.00 0.00 H new HETATM 0 H1 DBB A 12 16.312 -0.740 -0.173 1.00 0.00 H new HETATM 143 N DAL A 13 15.753 2.278 -2.223 1.00 0.00 N HETATM 144 CA DAL A 13 15.831 3.537 -2.946 1.00 0.00 C HETATM 145 CB DAL A 13 16.069 4.692 -1.973 1.00 0.00 C HETATM 146 C DAL A 13 14.527 3.770 -3.719 1.00 0.00 C HETATM 147 O DAL A 13 13.457 3.867 -3.114 1.00 0.00 O HETATM 0 HB3 DAL A 13 15.247 4.742 -1.259 1.00 0.00 H new HETATM 0 HB2 DAL A 13 17.005 4.530 -1.438 1.00 0.00 H new HETATM 0 HA DAL A 13 16.664 3.491 -3.647 1.00 0.00 H new ATOM 152 N GLU A 14 14.601 3.836 -5.054 1.00 0.00 N ATOM 153 CA GLU A 14 13.402 4.033 -5.863 1.00 0.00 C ATOM 154 C GLU A 14 12.526 2.782 -5.836 1.00 0.00 C ATOM 155 O GLU A 14 11.374 2.808 -6.268 1.00 0.00 O ATOM 156 CB GLU A 14 13.797 4.349 -7.307 1.00 0.00 C ATOM 157 CG GLU A 14 14.545 3.157 -7.906 1.00 0.00 C ATOM 158 CD GLU A 14 15.048 3.506 -9.302 1.00 0.00 C ATOM 159 OE1 GLU A 14 15.963 4.309 -9.397 1.00 0.00 O ATOM 160 OE2 GLU A 14 14.512 2.967 -10.256 1.00 0.00 O1- ATOM 0 H GLU A 14 15.467 3.757 -5.587 1.00 0.00 H new ATOM 0 HA GLU A 14 12.837 4.868 -5.448 1.00 0.00 H new ATOM 0 HB2 GLU A 14 12.908 4.568 -7.898 1.00 0.00 H new ATOM 0 HB3 GLU A 14 14.426 5.238 -7.336 1.00 0.00 H new ATOM 0 HG2 GLU A 14 15.384 2.884 -7.266 1.00 0.00 H new ATOM 0 HG3 GLU A 14 13.886 2.290 -7.954 1.00 0.00 H new ATOM 167 N GLN A 15 13.080 1.687 -5.323 1.00 0.00 N ATOM 168 CA GLN A 15 12.338 0.434 -5.240 1.00 0.00 C ATOM 169 C GLN A 15 11.116 0.593 -4.340 1.00 0.00 C ATOM 170 O GLN A 15 10.267 -0.295 -4.268 1.00 0.00 O ATOM 171 CB GLN A 15 13.243 -0.673 -4.689 1.00 0.00 C ATOM 172 CG GLN A 15 13.935 -1.392 -5.848 1.00 0.00 C ATOM 173 CD GLN A 15 12.896 -2.060 -6.741 1.00 0.00 C ATOM 174 OE1 GLN A 15 12.055 -2.819 -6.257 1.00 0.00 O ATOM 175 NE2 GLN A 15 12.903 -1.823 -8.024 1.00 0.00 N ATOM 0 H GLN A 15 14.033 1.642 -4.961 1.00 0.00 H new ATOM 0 HA GLN A 15 12.003 0.164 -6.241 1.00 0.00 H new ATOM 0 HB2 GLN A 15 13.987 -0.247 -4.015 1.00 0.00 H new ATOM 0 HB3 GLN A 15 12.654 -1.382 -4.107 1.00 0.00 H new ATOM 0 HG2 GLN A 15 14.523 -0.681 -6.429 1.00 0.00 H new ATOM 0 HG3 GLN A 15 14.629 -2.139 -5.462 1.00 0.00 H new ATOM 0 HE21 GLN A 15 13.600 -1.194 -8.423 1.00 0.00 H new ATOM 0 HE22 GLN A 15 12.211 -2.266 -8.628 1.00 0.00 H new HETATM 184 N DBB A 16 11.040 1.726 -3.648 1.00 0.00 N HETATM 185 CA DBB A 16 9.922 1.988 -2.750 1.00 0.00 C HETATM 186 C DBB A 16 10.418 2.599 -1.444 1.00 0.00 C HETATM 187 O DBB A 16 11.407 3.333 -1.426 1.00 0.00 O HETATM 188 CB DBB A 16 8.924 2.937 -3.418 1.00 0.00 C HETATM 189 CG DBB A 16 7.961 2.116 -4.273 1.00 0.00 C HETATM 0 HG3 DBB A 16 8.522 1.574 -5.035 1.00 0.00 H new HETATM 0 HG2 DBB A 16 7.428 1.406 -3.641 1.00 0.00 H new HETATM 0 HG1 DBB A 16 7.244 2.781 -4.755 1.00 0.00 H new HETATM 0 HB3 DBB A 16 8.374 3.498 -2.663 1.00 0.00 H new HETATM 0 HA DBB A 16 9.427 1.042 -2.530 1.00 0.00 H new HETATM 0 H DBB A 16 11.991 1.953 -3.358 1.00 0.00 H new ATOM 196 N GLY A 17 9.726 2.292 -0.350 1.00 0.00 N ATOM 197 CA GLY A 17 10.108 2.817 0.955 1.00 0.00 C ATOM 198 C GLY A 17 11.610 3.062 1.024 1.00 0.00 C ATOM 199 O GLY A 17 12.403 2.271 0.510 1.00 0.00 O ATOM 0 H GLY A 17 8.905 1.687 -0.342 1.00 0.00 H new ATOM 0 HA2 GLY A 17 9.574 3.748 1.147 1.00 0.00 H new ATOM 0 HA3 GLY A 17 9.814 2.114 1.734 1.00 0.00 H new HETATM 203 N DBU A 18 11.998 4.162 1.661 1.00 0.00 N HETATM 204 CA DBU A 18 13.363 4.491 1.786 1.00 0.00 C HETATM 205 CB DBU A 18 14.394 3.747 2.369 1.00 0.00 C HETATM 206 CG DBU A 18 14.222 2.388 3.004 1.00 0.00 C HETATM 207 C DBU A 18 13.634 5.845 1.173 1.00 0.00 C HETATM 208 O DBU A 18 13.838 6.841 1.869 1.00 0.00 O HETATM 0 HG3 DBU A 18 13.515 2.459 3.830 1.00 0.00 H new HETATM 0 HG2 DBU A 18 13.843 1.685 2.262 1.00 0.00 H new HETATM 0 HG1 DBU A 18 15.184 2.037 3.378 1.00 0.00 H new HETATM 0 HB DBU A 18 15.394 4.180 2.365 1.00 0.00 H new ATOM 214 N CYS A 19 13.644 5.882 -0.158 1.00 0.00 N ATOM 215 CA CYS A 19 13.898 7.126 -0.875 1.00 0.00 C ATOM 216 C CYS A 19 13.030 7.222 -2.127 1.00 0.00 C ATOM 217 O CYS A 19 13.190 8.139 -2.931 1.00 0.00 O ATOM 218 CB CYS A 19 15.373 7.208 -1.265 1.00 0.00 C ATOM 219 SG CYS A 19 15.659 6.258 -2.776 1.00 0.00 S ATOM 0 H CYS A 19 13.481 5.072 -0.756 1.00 0.00 H new ATOM 0 HA CYS A 19 13.647 7.957 -0.216 1.00 0.00 H new ATOM 0 HB2 CYS A 19 15.661 8.248 -1.418 1.00 0.00 H new ATOM 0 HB3 CYS A 19 15.994 6.821 -0.458 1.00 0.00 H new ATOM 224 N CYS A 20 12.111 6.275 -2.286 1.00 0.00 N ATOM 225 CA CYS A 20 11.228 6.273 -3.447 1.00 0.00 C ATOM 226 C CYS A 20 10.797 7.693 -3.796 1.00 0.00 C ATOM 227 O CYS A 20 10.264 8.363 -2.926 1.00 0.00 O ATOM 228 CB CYS A 20 9.988 5.421 -3.160 1.00 0.00 C ATOM 229 SG CYS A 20 9.839 4.131 -4.421 1.00 0.00 S ATOM 230 OXT CYS A 20 11.008 8.096 -4.930 1.00 0.00 O ATOM 0 H CYS A 20 11.959 5.506 -1.633 1.00 0.00 H new ATOM 0 HA CYS A 20 11.773 5.851 -4.292 1.00 0.00 H new ATOM 0 HB2 CYS A 20 10.064 4.970 -2.170 1.00 0.00 H new ATOM 0 HB3 CYS A 20 9.096 6.047 -3.157 1.00 0.00 H new TER 235 CYS A 20