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 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 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 Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 GLN : amide:sc= -0.376 X(o=-0.38,f=-0.43) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.313 1.994 -2.949 1.00 0.00 N ATOM 2 CA GLY A 1 2.551 2.721 -3.352 1.00 0.00 C ATOM 3 C GLY A 1 3.459 1.782 -4.137 1.00 0.00 C ATOM 4 O GLY A 1 3.829 0.711 -3.654 1.00 0.00 O ATOM 0 H1 GLY A 1 0.693 2.635 -2.413 1.00 0.00 H new ATOM 0 H2 GLY A 1 0.815 1.660 -3.798 1.00 0.00 H new ATOM 0 H3 GLY A 1 1.567 1.180 -2.354 1.00 0.00 H new ATOM 0 HA2 GLY A 1 2.294 3.589 -3.960 1.00 0.00 H new ATOM 0 HA3 GLY A 1 3.071 3.093 -2.469 1.00 0.00 H new ATOM 10 N ARG A 2 3.815 2.187 -5.351 1.00 0.00 N ATOM 11 CA ARG A 2 4.681 1.373 -6.198 1.00 0.00 C ATOM 12 C ARG A 2 6.044 1.175 -5.540 1.00 0.00 C ATOM 13 O ARG A 2 6.594 0.074 -5.550 1.00 0.00 O ATOM 14 CB ARG A 2 4.861 2.044 -7.559 1.00 0.00 C ATOM 15 CG ARG A 2 5.694 1.139 -8.470 1.00 0.00 C ATOM 16 CD ARG A 2 5.832 1.789 -9.848 1.00 0.00 C ATOM 17 NE ARG A 2 6.594 3.029 -9.747 1.00 0.00 N ATOM 18 CZ ARG A 2 6.763 3.818 -10.802 1.00 0.00 C ATOM 19 NH1 ARG A 2 6.244 3.489 -11.953 1.00 0.00 N1+ ATOM 20 NH2 ARG A 2 7.449 4.923 -10.686 1.00 0.00 N ATOM 0 H ARG A 2 3.520 3.069 -5.770 1.00 0.00 H new ATOM 0 HA ARG A 2 4.212 0.398 -6.334 1.00 0.00 H new ATOM 0 HB2 ARG A 2 3.889 2.238 -8.012 1.00 0.00 H new ATOM 0 HB3 ARG A 2 5.354 3.009 -7.438 1.00 0.00 H new ATOM 0 HG2 ARG A 2 6.679 0.974 -8.034 1.00 0.00 H new ATOM 0 HG3 ARG A 2 5.219 0.162 -8.563 1.00 0.00 H new ATOM 0 HD2 ARG A 2 6.330 1.103 -10.533 1.00 0.00 H new ATOM 0 HD3 ARG A 2 4.845 1.993 -10.262 1.00 0.00 H new ATOM 0 HE ARG A 2 7.004 3.294 -8.851 1.00 0.00 H new ATOM 0 HH11 ARG A 2 5.708 2.626 -12.043 1.00 0.00 H new ATOM 0 HH12 ARG A 2 6.374 4.095 -12.763 1.00 0.00 H new ATOM 0 HH21 ARG A 2 7.854 5.179 -9.786 1.00 0.00 H new ATOM 0 HH22 ARG A 2 7.579 5.530 -11.496 1.00 0.00 H new ATOM 34 N ILE A 3 6.581 2.249 -4.973 1.00 0.00 N ATOM 35 CA ILE A 3 7.882 2.188 -4.314 1.00 0.00 C ATOM 36 C ILE A 3 7.774 1.427 -2.997 1.00 0.00 C ATOM 37 O ILE A 3 8.781 1.034 -2.410 1.00 0.00 O ATOM 38 CB ILE A 3 8.406 3.605 -4.055 1.00 0.00 C ATOM 39 CG1 ILE A 3 7.913 4.100 -2.692 1.00 0.00 C ATOM 40 CG2 ILE A 3 7.896 4.545 -5.149 1.00 0.00 C ATOM 41 CD1 ILE A 3 6.391 4.240 -2.712 1.00 0.00 C ATOM 0 H ILE A 3 6.139 3.168 -4.956 1.00 0.00 H new ATOM 0 HA ILE A 3 8.579 1.663 -4.967 1.00 0.00 H new ATOM 0 HB ILE A 3 9.496 3.591 -4.061 1.00 0.00 H new ATOM 0 HG12 ILE A 3 8.213 3.401 -1.911 1.00 0.00 H new ATOM 0 HG13 ILE A 3 8.373 5.060 -2.455 1.00 0.00 H new ATOM 0 HG21 ILE A 3 8.268 5.553 -4.965 1.00 0.00 H new ATOM 0 HG22 ILE A 3 8.250 4.199 -6.120 1.00 0.00 H new ATOM 0 HG23 ILE A 3 6.806 4.554 -5.142 1.00 0.00 H new ATOM 0 HD11 ILE A 3 6.045 4.592 -1.740 1.00 0.00 H new ATOM 0 HD12 ILE A 3 6.102 4.956 -3.481 1.00 0.00 H new ATOM 0 HD13 ILE A 3 5.939 3.272 -2.929 1.00 0.00 H new ATOM 53 N ASP A 4 6.543 1.232 -2.532 1.00 0.00 N ATOM 54 CA ASP A 4 6.312 0.525 -1.278 1.00 0.00 C ATOM 55 C ASP A 4 6.857 1.332 -0.104 1.00 0.00 C ATOM 56 O ASP A 4 7.492 0.784 0.794 1.00 0.00 O ATOM 57 CB ASP A 4 6.993 -0.844 -1.315 1.00 0.00 C ATOM 58 CG ASP A 4 6.143 -1.867 -0.569 1.00 0.00 C ATOM 59 OD1 ASP A 4 4.963 -1.611 -0.390 1.00 0.00 O ATOM 60 OD2 ASP A 4 6.684 -2.892 -0.187 1.00 0.00 O1- ATOM 0 H ASP A 4 5.696 1.552 -3.002 1.00 0.00 H new ATOM 0 HA ASP A 4 5.238 0.392 -1.150 1.00 0.00 H new ATOM 0 HB2 ASP A 4 7.136 -1.161 -2.348 1.00 0.00 H new ATOM 0 HB3 ASP A 4 7.982 -0.780 -0.862 1.00 0.00 H new HETATM 65 N DBU A 5 6.601 2.637 -0.120 1.00 0.00 N HETATM 66 CA DBU A 5 7.055 3.484 0.914 1.00 0.00 C HETATM 67 CB DBU A 5 6.405 3.831 2.104 1.00 0.00 C HETATM 68 CG DBU A 5 5.039 3.341 2.519 1.00 0.00 C HETATM 69 C DBU A 5 8.426 4.032 0.593 1.00 0.00 C HETATM 70 O DBU A 5 8.680 5.232 0.691 1.00 0.00 O HETATM 0 HG3 DBU A 5 4.302 3.648 1.777 1.00 0.00 H new HETATM 0 HG2 DBU A 5 5.049 2.254 2.592 1.00 0.00 H new HETATM 0 HG1 DBU A 5 4.778 3.767 3.488 1.00 0.00 H new HETATM 0 HB DBU A 5 6.925 4.507 2.783 1.00 0.00 H new ATOM 76 N CYS A 6 9.324 3.134 0.203 1.00 0.00 N ATOM 77 CA CYS A 6 10.686 3.527 -0.139 1.00 0.00 C ATOM 78 C CYS A 6 10.853 3.604 -1.654 1.00 0.00 C ATOM 79 O CYS A 6 10.325 2.772 -2.391 1.00 0.00 O ATOM 80 CB CYS A 6 11.682 2.515 0.436 1.00 0.00 C ATOM 81 SG CYS A 6 11.906 1.168 -0.752 1.00 0.00 S ATOM 0 H CYS A 6 9.135 2.135 0.116 1.00 0.00 H new ATOM 0 HA CYS A 6 10.881 4.510 0.289 1.00 0.00 H new ATOM 0 HB2 CYS A 6 12.637 3.000 0.639 1.00 0.00 H new ATOM 0 HB3 CYS A 6 11.315 2.123 1.385 1.00 0.00 H new ATOM 86 N PRO A 7 11.576 4.586 -2.121 1.00 0.00 N ATOM 87 CA PRO A 7 11.826 4.788 -3.579 1.00 0.00 C ATOM 88 C PRO A 7 12.741 3.714 -4.160 1.00 0.00 C ATOM 89 O PRO A 7 13.324 3.893 -5.229 1.00 0.00 O ATOM 90 CB PRO A 7 12.490 6.165 -3.649 1.00 0.00 C ATOM 91 CG PRO A 7 13.095 6.387 -2.303 1.00 0.00 C ATOM 92 CD PRO A 7 12.237 5.612 -1.303 1.00 0.00 C ATOM 0 HA PRO A 7 10.907 4.724 -4.162 1.00 0.00 H new ATOM 0 HB2 PRO A 7 13.250 6.195 -4.430 1.00 0.00 H new ATOM 0 HB3 PRO A 7 11.761 6.940 -3.884 1.00 0.00 H new ATOM 0 HG2 PRO A 7 14.127 6.037 -2.280 1.00 0.00 H new ATOM 0 HG3 PRO A 7 13.113 7.449 -2.057 1.00 0.00 H new ATOM 0 HD2 PRO A 7 12.846 5.165 -0.517 1.00 0.00 H new ATOM 0 HD3 PRO A 7 11.511 6.261 -0.813 1.00 0.00 H new ATOM 100 N ALA A 8 12.867 2.600 -3.445 1.00 0.00 N ATOM 101 CA ALA A 8 13.717 1.505 -3.895 1.00 0.00 C ATOM 102 C ALA A 8 12.874 0.325 -4.366 1.00 0.00 C ATOM 103 O ALA A 8 12.762 0.067 -5.564 1.00 0.00 O ATOM 104 CB ALA A 8 14.633 1.053 -2.758 1.00 0.00 C ATOM 0 H ALA A 8 12.394 2.433 -2.557 1.00 0.00 H new ATOM 0 HA ALA A 8 14.320 1.862 -4.730 1.00 0.00 H new ATOM 0 HB1 ALA A 8 15.265 0.234 -3.103 1.00 0.00 H new ATOM 0 HB2 ALA A 8 15.260 1.887 -2.442 1.00 0.00 H new ATOM 0 HB3 ALA A 8 14.029 0.715 -1.916 1.00 0.00 H new ATOM 110 N GLY A 9 12.286 -0.392 -3.413 1.00 0.00 N ATOM 111 CA GLY A 9 11.459 -1.544 -3.741 1.00 0.00 C ATOM 112 C GLY A 9 10.822 -2.140 -2.490 1.00 0.00 C ATOM 113 O GLY A 9 11.136 -1.736 -1.371 1.00 0.00 O ATOM 0 H GLY A 9 12.367 -0.196 -2.415 1.00 0.00 H new ATOM 0 HA2 GLY A 9 10.680 -1.247 -4.443 1.00 0.00 H new ATOM 0 HA3 GLY A 9 12.066 -2.300 -4.239 1.00 0.00 H new ATOM 117 N GLY A 10 9.927 -3.103 -2.690 1.00 0.00 N ATOM 118 CA GLY A 10 9.253 -3.744 -1.569 1.00 0.00 C ATOM 119 C GLY A 10 10.124 -3.693 -0.327 1.00 0.00 C ATOM 120 O GLY A 10 9.694 -3.232 0.730 1.00 0.00 O ATOM 0 H GLY A 10 9.655 -3.453 -3.609 1.00 0.00 H new ATOM 0 HA2 GLY A 10 8.303 -3.246 -1.375 1.00 0.00 H new ATOM 0 HA3 GLY A 10 9.025 -4.780 -1.818 1.00 0.00 H new ATOM 124 N GLY A 11 11.355 -4.159 -0.464 1.00 0.00 N ATOM 125 CA GLY A 11 12.281 -4.155 0.653 1.00 0.00 C ATOM 126 C GLY A 11 12.774 -2.742 0.933 1.00 0.00 C ATOM 127 O GLY A 11 13.978 -2.487 0.946 1.00 0.00 O ATOM 0 H GLY A 11 11.732 -4.542 -1.331 1.00 0.00 H new ATOM 0 HA2 GLY A 11 11.792 -4.558 1.540 1.00 0.00 H new ATOM 0 HA3 GLY A 11 13.128 -4.805 0.433 1.00 0.00 H new HETATM 131 N DBB A 12 11.837 -1.829 1.162 1.00 0.00 N HETATM 132 CA DBB A 12 12.188 -0.440 1.446 1.00 0.00 C HETATM 133 C DBB A 12 13.007 -0.322 2.735 1.00 0.00 C HETATM 134 O DBB A 12 13.063 0.743 3.338 1.00 0.00 O HETATM 135 CB DBB A 12 12.986 0.134 0.268 1.00 0.00 C HETATM 136 CG DBB A 12 14.131 1.014 0.775 1.00 0.00 C HETATM 0 HG3 DBB A 12 13.724 1.838 1.362 1.00 0.00 H new HETATM 0 HG2 DBB A 12 14.799 0.419 1.398 1.00 0.00 H new HETATM 0 HG1 DBB A 12 14.687 1.413 -0.074 1.00 0.00 H new HETATM 0 HB3 DBB A 12 13.385 -0.679 -0.339 1.00 0.00 H new HETATM 0 HA DBB A 12 11.266 0.126 1.583 1.00 0.00 H new HETATM 143 N DAL A 13 13.664 -1.408 3.126 1.00 0.00 N HETATM 144 CA DAL A 13 14.501 -1.404 4.318 1.00 0.00 C HETATM 145 CB DAL A 13 13.655 -1.142 5.563 1.00 0.00 C HETATM 146 C DAL A 13 15.587 -0.320 4.184 1.00 0.00 C HETATM 147 O DAL A 13 15.267 0.846 3.945 1.00 0.00 O HETATM 0 HB3 DAL A 13 13.164 -0.173 5.472 1.00 0.00 H new HETATM 0 HB2 DAL A 13 12.901 -1.923 5.662 1.00 0.00 H new HETATM 0 HA DAL A 13 14.975 -2.380 4.419 1.00 0.00 H new ATOM 152 N GLU A 14 16.862 -0.692 4.323 1.00 0.00 N ATOM 153 CA GLU A 14 17.937 0.286 4.197 1.00 0.00 C ATOM 154 C GLU A 14 18.110 0.715 2.739 1.00 0.00 C ATOM 155 O GLU A 14 18.946 1.561 2.430 1.00 0.00 O ATOM 156 CB GLU A 14 19.243 -0.313 4.716 1.00 0.00 C ATOM 157 CG GLU A 14 19.679 -1.453 3.797 1.00 0.00 C ATOM 158 CD GLU A 14 20.974 -2.070 4.312 1.00 0.00 C ATOM 159 OE1 GLU A 14 21.766 -1.342 4.886 1.00 0.00 O ATOM 160 OE2 GLU A 14 21.151 -3.262 4.130 1.00 0.00 O1- ATOM 0 H GLU A 14 17.168 -1.645 4.519 1.00 0.00 H new ATOM 0 HA GLU A 14 17.678 1.164 4.789 1.00 0.00 H new ATOM 0 HB2 GLU A 14 20.017 0.453 4.755 1.00 0.00 H new ATOM 0 HB3 GLU A 14 19.108 -0.682 5.733 1.00 0.00 H new ATOM 0 HG2 GLU A 14 18.898 -2.212 3.750 1.00 0.00 H new ATOM 0 HG3 GLU A 14 19.822 -1.079 2.783 1.00 0.00 H new ATOM 167 N GLN A 15 17.314 0.124 1.851 1.00 0.00 N ATOM 168 CA GLN A 15 17.388 0.453 0.428 1.00 0.00 C ATOM 169 C GLN A 15 16.856 1.860 0.169 1.00 0.00 C ATOM 170 O GLN A 15 17.004 2.396 -0.931 1.00 0.00 O ATOM 171 CB GLN A 15 16.577 -0.563 -0.385 1.00 0.00 C ATOM 172 CG GLN A 15 17.272 -1.923 -0.336 1.00 0.00 C ATOM 173 CD GLN A 15 18.647 -1.829 -0.988 1.00 0.00 C ATOM 174 OE1 GLN A 15 18.763 -1.387 -2.131 1.00 0.00 O ATOM 175 NE2 GLN A 15 19.701 -2.216 -0.325 1.00 0.00 N ATOM 0 H GLN A 15 16.615 -0.580 2.088 1.00 0.00 H new ATOM 0 HA GLN A 15 18.433 0.414 0.120 1.00 0.00 H new ATOM 0 HB2 GLN A 15 15.567 -0.644 0.017 1.00 0.00 H new ATOM 0 HB3 GLN A 15 16.483 -0.227 -1.418 1.00 0.00 H new ATOM 0 HG2 GLN A 15 17.372 -2.252 0.698 1.00 0.00 H new ATOM 0 HG3 GLN A 15 16.666 -2.669 -0.851 1.00 0.00 H new ATOM 0 HE21 GLN A 15 19.602 -2.582 0.622 1.00 0.00 H new ATOM 0 HE22 GLN A 15 20.625 -2.153 -0.753 1.00 0.00 H new HETATM 184 N DBB A 16 16.233 2.449 1.184 1.00 0.00 N HETATM 185 CA DBB A 16 15.673 3.791 1.051 1.00 0.00 C HETATM 186 C DBB A 16 14.440 3.940 1.939 1.00 0.00 C HETATM 187 O DBB A 16 14.243 3.157 2.871 1.00 0.00 O HETATM 188 CB DBB A 16 16.723 4.833 1.452 1.00 0.00 C HETATM 189 CG DBB A 16 16.041 6.176 1.738 1.00 0.00 C HETATM 0 HG3 DBB A 16 15.519 6.517 0.844 1.00 0.00 H new HETATM 0 HG2 DBB A 16 15.326 6.055 2.551 1.00 0.00 H new HETATM 0 HG1 DBB A 16 16.793 6.912 2.023 1.00 0.00 H new HETATM 0 HB2 DBB A 16 17.456 4.950 0.654 1.00 0.00 H new HETATM 0 HA DBB A 16 15.383 3.948 0.012 1.00 0.00 H new HETATM 0 H DBB A 16 15.793 1.772 1.808 1.00 0.00 H new ATOM 196 N GLY A 17 13.628 4.959 1.652 1.00 0.00 N ATOM 197 CA GLY A 17 12.419 5.225 2.437 1.00 0.00 C ATOM 198 C GLY A 17 12.173 4.126 3.463 1.00 0.00 C ATOM 199 O GLY A 17 12.911 4.015 4.439 1.00 0.00 O ATOM 0 H GLY A 17 13.784 5.612 0.884 1.00 0.00 H new ATOM 0 HA2 GLY A 17 12.516 6.185 2.945 1.00 0.00 H new ATOM 0 HA3 GLY A 17 11.560 5.303 1.771 1.00 0.00 H new HETATM 203 N DBU A 18 11.143 3.316 3.234 1.00 0.00 N HETATM 204 CA DBU A 18 10.816 2.252 4.103 1.00 0.00 C HETATM 205 CB DBU A 18 10.003 1.140 3.841 1.00 0.00 C HETATM 206 CG DBU A 18 9.289 0.848 2.540 1.00 0.00 C HETATM 207 C DBU A 18 11.472 2.424 5.456 1.00 0.00 C HETATM 208 O DBU A 18 10.920 3.035 6.369 1.00 0.00 O HETATM 0 HG3 DBU A 18 8.599 1.661 2.313 1.00 0.00 H new HETATM 0 HG2 DBU A 18 10.020 0.758 1.736 1.00 0.00 H new HETATM 0 HG1 DBU A 18 8.733 -0.085 2.631 1.00 0.00 H new HETATM 0 HB DBU A 18 9.874 0.420 4.649 1.00 0.00 H new HETATM 0 H DBU A 18 10.771 3.332 2.285 1.00 0.00 H new ATOM 214 N CYS A 19 12.678 1.872 5.582 1.00 0.00 N ATOM 215 CA CYS A 19 13.426 1.960 6.834 1.00 0.00 C ATOM 216 C CYS A 19 14.878 2.377 6.583 1.00 0.00 C ATOM 217 O CYS A 19 15.796 1.861 7.218 1.00 0.00 O ATOM 218 CB CYS A 19 13.403 0.604 7.540 1.00 0.00 C ATOM 219 SG CYS A 19 14.696 -0.445 6.857 1.00 0.00 S ATOM 0 H CYS A 19 13.155 1.363 4.838 1.00 0.00 H new ATOM 0 HA CYS A 19 12.954 2.717 7.461 1.00 0.00 H new ATOM 0 HB2 CYS A 19 13.554 0.736 8.611 1.00 0.00 H new ATOM 0 HB3 CYS A 19 12.429 0.131 7.412 1.00 0.00 H new ATOM 224 N CYS A 20 15.078 3.310 5.659 1.00 0.00 N ATOM 225 CA CYS A 20 16.420 3.785 5.346 1.00 0.00 C ATOM 226 C CYS A 20 17.035 4.502 6.544 1.00 0.00 C ATOM 227 O CYS A 20 18.240 4.404 6.716 1.00 0.00 O ATOM 228 CB CYS A 20 16.361 4.739 4.155 1.00 0.00 C ATOM 229 SG CYS A 20 17.601 4.255 2.927 1.00 0.00 S ATOM 230 OXT CYS A 20 16.293 5.140 7.272 1.00 0.00 O ATOM 0 H CYS A 20 14.334 3.750 5.117 1.00 0.00 H new ATOM 0 HA CYS A 20 17.042 2.925 5.100 1.00 0.00 H new ATOM 0 HB2 CYS A 20 15.366 4.720 3.709 1.00 0.00 H new ATOM 0 HB3 CYS A 20 16.542 5.762 4.486 1.00 0.00 H new TER 235 CYS A 20