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 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 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 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 NoAdj-H: A 18 DBU H : A 18 DBU N : A 17 GLY C :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 166:sc= -0.0565 (180deg=-0.304) USER MOD Single : A 15 GLN : amide:sc= -3.81! C(o=-3.8!,f=-11!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.623 -0.659 -1.308 1.00 0.00 N ATOM 2 CA GLY A 1 2.442 0.516 -0.895 1.00 0.00 C ATOM 3 C GLY A 1 3.661 0.038 -0.114 1.00 0.00 C ATOM 4 O GLY A 1 4.147 0.729 0.782 1.00 0.00 O ATOM 0 H1 GLY A 1 0.687 -0.335 -1.626 1.00 0.00 H new ATOM 0 H2 GLY A 1 2.099 -1.158 -2.086 1.00 0.00 H new ATOM 0 H3 GLY A 1 1.510 -1.305 -0.500 1.00 0.00 H new ATOM 0 HA2 GLY A 1 2.758 1.079 -1.773 1.00 0.00 H new ATOM 0 HA3 GLY A 1 1.845 1.191 -0.281 1.00 0.00 H new ATOM 10 N ARG A 2 4.150 -1.148 -0.460 1.00 0.00 N ATOM 11 CA ARG A 2 5.313 -1.712 0.215 1.00 0.00 C ATOM 12 C ARG A 2 6.531 -0.813 0.012 1.00 0.00 C ATOM 13 O ARG A 2 7.301 -0.573 0.942 1.00 0.00 O ATOM 14 CB ARG A 2 5.609 -3.109 -0.335 1.00 0.00 C ATOM 15 CG ARG A 2 6.796 -3.716 0.415 1.00 0.00 C ATOM 16 CD ARG A 2 6.356 -4.120 1.823 1.00 0.00 C ATOM 17 NE ARG A 2 7.482 -4.672 2.567 1.00 0.00 N ATOM 18 CZ ARG A 2 7.311 -5.221 3.766 1.00 0.00 C ATOM 19 NH1 ARG A 2 6.120 -5.274 4.295 1.00 0.00 N1+ ATOM 20 NH2 ARG A 2 8.336 -5.704 4.413 1.00 0.00 N ATOM 0 H ARG A 2 3.762 -1.734 -1.199 1.00 0.00 H new ATOM 0 HA ARG A 2 5.097 -1.782 1.281 1.00 0.00 H new ATOM 0 HB2 ARG A 2 4.732 -3.747 -0.225 1.00 0.00 H new ATOM 0 HB3 ARG A 2 5.830 -3.052 -1.401 1.00 0.00 H new ATOM 0 HG2 ARG A 2 7.174 -4.585 -0.123 1.00 0.00 H new ATOM 0 HG3 ARG A 2 7.612 -2.996 0.470 1.00 0.00 H new ATOM 0 HD2 ARG A 2 5.954 -3.254 2.348 1.00 0.00 H new ATOM 0 HD3 ARG A 2 5.555 -4.857 1.764 1.00 0.00 H new ATOM 0 HE ARG A 2 8.417 -4.636 2.161 1.00 0.00 H new ATOM 0 HH11 ARG A 2 5.320 -4.894 3.789 1.00 0.00 H new ATOM 0 HH12 ARG A 2 5.989 -5.695 5.215 1.00 0.00 H new ATOM 0 HH21 ARG A 2 9.267 -5.660 3.999 1.00 0.00 H new ATOM 0 HH22 ARG A 2 8.206 -6.125 5.333 1.00 0.00 H new ATOM 34 N ILE A 3 6.699 -0.329 -1.215 1.00 0.00 N ATOM 35 CA ILE A 3 7.826 0.538 -1.544 1.00 0.00 C ATOM 36 C ILE A 3 7.608 1.945 -0.993 1.00 0.00 C ATOM 37 O ILE A 3 8.543 2.743 -0.921 1.00 0.00 O ATOM 38 CB ILE A 3 7.997 0.611 -3.062 1.00 0.00 C ATOM 39 CG1 ILE A 3 6.989 1.607 -3.640 1.00 0.00 C ATOM 40 CG2 ILE A 3 7.753 -0.772 -3.671 1.00 0.00 C ATOM 41 CD1 ILE A 3 5.574 1.033 -3.530 1.00 0.00 C ATOM 0 H ILE A 3 6.071 -0.522 -1.996 1.00 0.00 H new ATOM 0 HA ILE A 3 8.724 0.119 -1.090 1.00 0.00 H new ATOM 0 HB ILE A 3 9.010 0.938 -3.298 1.00 0.00 H new ATOM 0 HG12 ILE A 3 7.050 2.554 -3.103 1.00 0.00 H new ATOM 0 HG13 ILE A 3 7.227 1.816 -4.683 1.00 0.00 H new ATOM 0 HG21 ILE A 3 7.875 -0.720 -4.753 1.00 0.00 H new ATOM 0 HG22 ILE A 3 8.470 -1.483 -3.259 1.00 0.00 H new ATOM 0 HG23 ILE A 3 6.741 -1.100 -3.435 1.00 0.00 H new ATOM 0 HD11 ILE A 3 4.859 1.745 -3.943 1.00 0.00 H new ATOM 0 HD12 ILE A 3 5.517 0.098 -4.087 1.00 0.00 H new ATOM 0 HD13 ILE A 3 5.337 0.847 -2.482 1.00 0.00 H new ATOM 53 N ASP A 4 6.371 2.246 -0.613 1.00 0.00 N ATOM 54 CA ASP A 4 6.042 3.563 -0.078 1.00 0.00 C ATOM 55 C ASP A 4 7.161 4.078 0.822 1.00 0.00 C ATOM 56 O ASP A 4 7.542 3.422 1.791 1.00 0.00 O ATOM 57 CB ASP A 4 4.742 3.491 0.721 1.00 0.00 C ATOM 58 CG ASP A 4 4.358 4.881 1.221 1.00 0.00 C ATOM 59 OD1 ASP A 4 5.151 5.792 1.047 1.00 0.00 O ATOM 60 OD2 ASP A 4 3.278 5.012 1.772 1.00 0.00 O1- ATOM 0 H ASP A 4 5.583 1.600 -0.665 1.00 0.00 H new ATOM 0 HA ASP A 4 5.921 4.250 -0.916 1.00 0.00 H new ATOM 0 HB2 ASP A 4 3.944 3.087 0.098 1.00 0.00 H new ATOM 0 HB3 ASP A 4 4.862 2.812 1.565 1.00 0.00 H new HETATM 65 N DBU A 5 7.679 5.257 0.494 1.00 0.00 N HETATM 66 CA DBU A 5 8.719 5.842 1.246 1.00 0.00 C HETATM 67 CB DBU A 5 8.649 6.582 2.431 1.00 0.00 C HETATM 68 CG DBU A 5 7.376 6.916 3.170 1.00 0.00 C HETATM 69 C DBU A 5 10.043 5.558 0.580 1.00 0.00 C HETATM 70 O DBU A 5 10.894 6.429 0.402 1.00 0.00 O HETATM 0 HG3 DBU A 5 6.719 7.494 2.520 1.00 0.00 H new HETATM 0 HG2 DBU A 5 6.875 5.995 3.466 1.00 0.00 H new HETATM 0 HG1 DBU A 5 7.614 7.501 4.058 1.00 0.00 H new HETATM 0 HB DBU A 5 9.586 6.945 2.853 1.00 0.00 H new ATOM 76 N CYS A 6 10.206 4.295 0.199 1.00 0.00 N ATOM 77 CA CYS A 6 11.427 3.851 -0.461 1.00 0.00 C ATOM 78 C CYS A 6 11.107 3.359 -1.871 1.00 0.00 C ATOM 79 O CYS A 6 10.564 2.272 -2.058 1.00 0.00 O ATOM 80 CB CYS A 6 12.083 2.741 0.368 1.00 0.00 C ATOM 81 SG CYS A 6 12.464 1.305 -0.674 1.00 0.00 S ATOM 0 H CYS A 6 9.509 3.563 0.336 1.00 0.00 H new ATOM 0 HA CYS A 6 12.124 4.685 -0.540 1.00 0.00 H new ATOM 0 HB2 CYS A 6 12.997 3.116 0.828 1.00 0.00 H new ATOM 0 HB3 CYS A 6 11.417 2.443 1.178 1.00 0.00 H new ATOM 86 N PRO A 7 11.420 4.154 -2.857 1.00 0.00 N ATOM 87 CA PRO A 7 11.159 3.822 -4.282 1.00 0.00 C ATOM 88 C PRO A 7 12.260 2.956 -4.888 1.00 0.00 C ATOM 89 O PRO A 7 12.691 3.186 -6.017 1.00 0.00 O ATOM 90 CB PRO A 7 11.119 5.193 -4.946 1.00 0.00 C ATOM 91 CG PRO A 7 12.052 6.041 -4.143 1.00 0.00 C ATOM 92 CD PRO A 7 12.061 5.473 -2.720 1.00 0.00 C ATOM 0 HA PRO A 7 10.247 3.240 -4.414 1.00 0.00 H new ATOM 0 HB2 PRO A 7 11.435 5.136 -5.988 1.00 0.00 H new ATOM 0 HB3 PRO A 7 10.110 5.604 -4.941 1.00 0.00 H new ATOM 0 HG2 PRO A 7 13.054 6.024 -4.571 1.00 0.00 H new ATOM 0 HG3 PRO A 7 11.724 7.080 -4.141 1.00 0.00 H new ATOM 0 HD2 PRO A 7 13.076 5.385 -2.332 1.00 0.00 H new ATOM 0 HD3 PRO A 7 11.511 6.114 -2.031 1.00 0.00 H new ATOM 100 N ALA A 8 12.710 1.962 -4.134 1.00 0.00 N ATOM 101 CA ALA A 8 13.759 1.073 -4.616 1.00 0.00 C ATOM 102 C ALA A 8 13.324 -0.383 -4.504 1.00 0.00 C ATOM 103 O ALA A 8 13.698 -1.217 -5.329 1.00 0.00 O ATOM 104 CB ALA A 8 15.040 1.290 -3.810 1.00 0.00 C ATOM 0 H ALA A 8 12.370 1.752 -3.196 1.00 0.00 H new ATOM 0 HA ALA A 8 13.948 1.302 -5.665 1.00 0.00 H new ATOM 0 HB1 ALA A 8 15.819 0.621 -4.177 1.00 0.00 H new ATOM 0 HB2 ALA A 8 15.368 2.324 -3.920 1.00 0.00 H new ATOM 0 HB3 ALA A 8 14.848 1.080 -2.758 1.00 0.00 H new ATOM 110 N GLY A 9 12.531 -0.682 -3.481 1.00 0.00 N ATOM 111 CA GLY A 9 12.052 -2.042 -3.274 1.00 0.00 C ATOM 112 C GLY A 9 11.035 -2.095 -2.139 1.00 0.00 C ATOM 113 O GLY A 9 10.823 -1.108 -1.436 1.00 0.00 O ATOM 0 H GLY A 9 12.209 -0.007 -2.788 1.00 0.00 H new ATOM 0 HA2 GLY A 9 11.598 -2.415 -4.192 1.00 0.00 H new ATOM 0 HA3 GLY A 9 12.893 -2.697 -3.045 1.00 0.00 H new ATOM 117 N GLY A 10 10.410 -3.254 -1.965 1.00 0.00 N ATOM 118 CA GLY A 10 9.418 -3.424 -0.910 1.00 0.00 C ATOM 119 C GLY A 10 10.058 -3.294 0.469 1.00 0.00 C ATOM 120 O GLY A 10 9.464 -2.727 1.387 1.00 0.00 O ATOM 0 H GLY A 10 10.571 -4.084 -2.536 1.00 0.00 H new ATOM 0 HA2 GLY A 10 8.632 -2.677 -1.022 1.00 0.00 H new ATOM 0 HA3 GLY A 10 8.945 -4.402 -1.005 1.00 0.00 H new ATOM 124 N GLY A 11 11.271 -3.824 0.609 1.00 0.00 N ATOM 125 CA GLY A 11 11.977 -3.763 1.883 1.00 0.00 C ATOM 126 C GLY A 11 12.227 -2.321 2.303 1.00 0.00 C ATOM 127 O GLY A 11 12.023 -1.956 3.461 1.00 0.00 O ATOM 0 H GLY A 11 11.780 -4.296 -0.138 1.00 0.00 H new ATOM 0 HA2 GLY A 11 11.394 -4.273 2.650 1.00 0.00 H new ATOM 0 HA3 GLY A 11 12.927 -4.291 1.801 1.00 0.00 H new HETATM 131 N DBB A 12 12.680 -1.511 1.355 1.00 0.00 N HETATM 132 CA DBB A 12 12.968 -0.118 1.629 1.00 0.00 C HETATM 133 C DBB A 12 13.861 -0.011 2.857 1.00 0.00 C HETATM 134 O DBB A 12 13.924 1.038 3.485 1.00 0.00 O HETATM 135 CB DBB A 12 13.676 0.512 0.421 1.00 0.00 C HETATM 136 CG DBB A 12 14.687 1.556 0.903 1.00 0.00 C HETATM 0 HG3 DBB A 12 14.168 2.333 1.464 1.00 0.00 H new HETATM 0 HG2 DBB A 12 15.426 1.077 1.546 1.00 0.00 H new HETATM 0 HG1 DBB A 12 15.188 2.001 0.043 1.00 0.00 H new HETATM 0 HB3 DBB A 12 14.183 -0.259 -0.159 1.00 0.00 H new HETATM 0 HA DBB A 12 12.034 0.411 1.815 1.00 0.00 H new HETATM 0 H1 DBB A 12 12.091 -1.763 0.561 1.00 0.00 H new HETATM 143 N DAL A 13 14.546 -1.107 3.184 1.00 0.00 N HETATM 144 CA DAL A 13 15.435 -1.124 4.339 1.00 0.00 C HETATM 145 CB DAL A 13 14.860 -0.217 5.402 1.00 0.00 C HETATM 146 C DAL A 13 16.840 -0.629 3.970 1.00 0.00 C HETATM 147 O DAL A 13 17.163 0.536 4.209 1.00 0.00 O HETATM 0 HB3 DAL A 13 14.779 0.797 5.010 1.00 0.00 H new HETATM 0 HB1 DAL A 13 15.514 -0.218 6.274 1.00 0.00 H new HETATM 0 HA DAL A 13 15.517 -2.149 4.700 1.00 0.00 H new HETATM 0 H2 DAL A 13 14.770 -1.664 2.359 1.00 0.00 H new ATOM 152 N GLU A 14 17.677 -1.495 3.391 1.00 0.00 N ATOM 153 CA GLU A 14 19.026 -1.084 3.020 1.00 0.00 C ATOM 154 C GLU A 14 19.001 -0.278 1.726 1.00 0.00 C ATOM 155 O GLU A 14 19.978 -0.260 0.977 1.00 0.00 O ATOM 156 CB GLU A 14 19.928 -2.310 2.848 1.00 0.00 C ATOM 157 CG GLU A 14 20.102 -3.010 4.198 1.00 0.00 C ATOM 158 CD GLU A 14 20.815 -2.086 5.178 1.00 0.00 C ATOM 159 OE1 GLU A 14 21.854 -1.559 4.817 1.00 0.00 O ATOM 160 OE2 GLU A 14 20.314 -1.920 6.278 1.00 0.00 O1- ATOM 0 H GLU A 14 17.447 -2.465 3.174 1.00 0.00 H new ATOM 0 HA GLU A 14 19.425 -0.458 3.819 1.00 0.00 H new ATOM 0 HB2 GLU A 14 19.491 -2.997 2.124 1.00 0.00 H new ATOM 0 HB3 GLU A 14 20.899 -2.008 2.455 1.00 0.00 H new ATOM 0 HG2 GLU A 14 19.128 -3.295 4.597 1.00 0.00 H new ATOM 0 HG3 GLU A 14 20.675 -3.928 4.069 1.00 0.00 H new ATOM 167 N GLN A 15 17.878 0.389 1.469 1.00 0.00 N ATOM 168 CA GLN A 15 17.743 1.194 0.260 1.00 0.00 C ATOM 169 C GLN A 15 17.166 2.576 0.567 1.00 0.00 C ATOM 170 O GLN A 15 17.061 3.419 -0.326 1.00 0.00 O ATOM 171 CB GLN A 15 16.863 0.471 -0.766 1.00 0.00 C ATOM 172 CG GLN A 15 17.675 -0.639 -1.438 1.00 0.00 C ATOM 173 CD GLN A 15 16.825 -1.335 -2.495 1.00 0.00 C ATOM 174 OE1 GLN A 15 15.666 -0.973 -2.698 1.00 0.00 O ATOM 175 NE2 GLN A 15 17.342 -2.306 -3.200 1.00 0.00 N ATOM 0 H GLN A 15 17.057 0.388 2.075 1.00 0.00 H new ATOM 0 HA GLN A 15 18.740 1.333 -0.158 1.00 0.00 H new ATOM 0 HB2 GLN A 15 15.985 0.049 -0.276 1.00 0.00 H new ATOM 0 HB3 GLN A 15 16.502 1.177 -1.514 1.00 0.00 H new ATOM 0 HG2 GLN A 15 18.570 -0.220 -1.897 1.00 0.00 H new ATOM 0 HG3 GLN A 15 18.007 -1.361 -0.692 1.00 0.00 H new ATOM 0 HE21 GLN A 15 18.303 -2.604 -3.030 1.00 0.00 H new ATOM 0 HE22 GLN A 15 16.785 -2.766 -3.920 1.00 0.00 H new HETATM 184 N DBB A 16 16.805 2.820 1.827 1.00 0.00 N HETATM 185 CA DBB A 16 16.262 4.125 2.207 1.00 0.00 C HETATM 186 C DBB A 16 14.821 4.029 2.689 1.00 0.00 C HETATM 187 O DBB A 16 14.490 3.176 3.507 1.00 0.00 O HETATM 188 CB DBB A 16 17.104 4.742 3.320 1.00 0.00 C HETATM 189 CG DBB A 16 16.657 6.190 3.518 1.00 0.00 C HETATM 0 HG3 DBB A 16 16.801 6.745 2.591 1.00 0.00 H new HETATM 0 HG2 DBB A 16 15.603 6.211 3.794 1.00 0.00 H new HETATM 0 HG1 DBB A 16 17.248 6.648 4.311 1.00 0.00 H new HETATM 0 HB2 DBB A 16 18.162 4.704 3.060 1.00 0.00 H new HETATM 0 HA DBB A 16 16.289 4.750 1.314 1.00 0.00 H new ATOM 196 N GLY A 17 13.988 4.943 2.189 1.00 0.00 N ATOM 197 CA GLY A 17 12.574 5.014 2.568 1.00 0.00 C ATOM 198 C GLY A 17 12.023 3.677 3.055 1.00 0.00 C ATOM 199 O GLY A 17 12.577 2.616 2.779 1.00 0.00 O ATOM 0 H GLY A 17 14.272 5.652 1.513 1.00 0.00 H new ATOM 0 HA2 GLY A 17 12.450 5.760 3.353 1.00 0.00 H new ATOM 0 HA3 GLY A 17 11.990 5.352 1.712 1.00 0.00 H new HETATM 203 N DBU A 18 10.915 3.737 3.784 1.00 0.00 N HETATM 204 CA DBU A 18 10.355 2.536 4.262 1.00 0.00 C HETATM 205 CB DBU A 18 9.612 1.566 3.580 1.00 0.00 C HETATM 206 CG DBU A 18 9.237 1.611 2.119 1.00 0.00 C HETATM 207 C DBU A 18 10.664 2.357 5.726 1.00 0.00 C HETATM 208 O DBU A 18 9.961 2.759 6.653 1.00 0.00 O HETATM 0 HG3 DBU A 18 8.640 2.502 1.924 1.00 0.00 H new HETATM 0 HG2 DBU A 18 10.142 1.641 1.512 1.00 0.00 H new HETATM 0 HG1 DBU A 18 8.658 0.723 1.864 1.00 0.00 H new HETATM 0 HB DBU A 18 9.275 0.703 4.154 1.00 0.00 H new ATOM 214 N CYS A 19 11.806 1.707 5.904 1.00 0.00 N ATOM 215 CA CYS A 19 12.317 1.416 7.236 1.00 0.00 C ATOM 216 C CYS A 19 13.374 2.447 7.624 1.00 0.00 C ATOM 217 O CYS A 19 13.583 2.727 8.805 1.00 0.00 O ATOM 218 CB CYS A 19 12.928 0.011 7.260 1.00 0.00 C ATOM 219 SG CYS A 19 13.104 -0.593 5.574 1.00 0.00 S ATOM 0 H CYS A 19 12.396 1.371 5.143 1.00 0.00 H new ATOM 0 HA CYS A 19 11.496 1.462 7.951 1.00 0.00 H new ATOM 0 HB2 CYS A 19 13.900 0.033 7.753 1.00 0.00 H new ATOM 0 HB3 CYS A 19 12.294 -0.664 7.835 1.00 0.00 H new ATOM 224 N CYS A 20 14.037 3.010 6.615 1.00 0.00 N ATOM 225 CA CYS A 20 15.069 4.011 6.853 1.00 0.00 C ATOM 226 C CYS A 20 14.566 5.084 7.814 1.00 0.00 C ATOM 227 O CYS A 20 15.391 5.707 8.460 1.00 0.00 O ATOM 228 CB CYS A 20 15.477 4.660 5.529 1.00 0.00 C ATOM 229 SG CYS A 20 16.893 3.763 4.834 1.00 0.00 S ATOM 230 OXT CYS A 20 13.362 5.262 7.891 1.00 0.00 O ATOM 0 H CYS A 20 13.878 2.790 5.632 1.00 0.00 H new ATOM 0 HA CYS A 20 15.932 3.518 7.300 1.00 0.00 H new ATOM 0 HB2 CYS A 20 14.641 4.642 4.829 1.00 0.00 H new ATOM 0 HB3 CYS A 20 15.737 5.706 5.688 1.00 0.00 H new TER 235 CYS A 20