USER MOD reduce.3.24.130724 H: found=0, std=0, add=104, 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 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 NoAdj-H: A 18 DBU H : A 18 DBU N : A 17 GLY C :(H bumps) USER MOD Single : A 1 GLY N :NH3+ -120:sc= -1.51! (180deg=-5.78!) USER MOD Single : A 15 GLN : amide:sc= 0 K(o=0,f=-1.6) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 2.704 1.826 -1.405 1.00 0.00 N ATOM 2 CA GLY A 1 2.575 0.422 -0.923 1.00 0.00 C ATOM 3 C GLY A 1 3.848 0.015 -0.189 1.00 0.00 C ATOM 4 O GLY A 1 4.271 0.678 0.758 1.00 0.00 O ATOM 0 H1 GLY A 1 1.954 2.409 -0.982 1.00 0.00 H new ATOM 0 H2 GLY A 1 3.633 2.204 -1.129 1.00 0.00 H new ATOM 0 H3 GLY A 1 2.615 1.847 -2.441 1.00 0.00 H new ATOM 0 HA2 GLY A 1 1.715 0.332 -0.259 1.00 0.00 H new ATOM 0 HA3 GLY A 1 2.398 -0.248 -1.765 1.00 0.00 H new ATOM 10 N ARG A 2 4.455 -1.082 -0.631 1.00 0.00 N ATOM 11 CA ARG A 2 5.680 -1.574 -0.009 1.00 0.00 C ATOM 12 C ARG A 2 6.818 -0.571 -0.191 1.00 0.00 C ATOM 13 O ARG A 2 7.633 -0.372 0.710 1.00 0.00 O ATOM 14 CB ARG A 2 6.076 -2.916 -0.627 1.00 0.00 C ATOM 15 CG ARG A 2 5.081 -3.992 -0.190 1.00 0.00 C ATOM 16 CD ARG A 2 5.472 -5.333 -0.812 1.00 0.00 C ATOM 17 NE ARG A 2 5.324 -5.281 -2.262 1.00 0.00 N ATOM 18 CZ ARG A 2 4.146 -5.491 -2.840 1.00 0.00 C ATOM 19 NH1 ARG A 2 3.096 -5.750 -2.109 1.00 0.00 N1+ ATOM 20 NH2 ARG A 2 4.039 -5.439 -4.140 1.00 0.00 N ATOM 0 H ARG A 2 4.121 -1.645 -1.413 1.00 0.00 H new ATOM 0 HA ARG A 2 5.495 -1.705 1.057 1.00 0.00 H new ATOM 0 HB2 ARG A 2 6.089 -2.838 -1.714 1.00 0.00 H new ATOM 0 HB3 ARG A 2 7.084 -3.189 -0.315 1.00 0.00 H new ATOM 0 HG2 ARG A 2 5.071 -4.073 0.897 1.00 0.00 H new ATOM 0 HG3 ARG A 2 4.073 -3.716 -0.499 1.00 0.00 H new ATOM 0 HD2 ARG A 2 6.503 -5.575 -0.553 1.00 0.00 H new ATOM 0 HD3 ARG A 2 4.846 -6.127 -0.404 1.00 0.00 H new ATOM 0 HE ARG A 2 6.138 -5.080 -2.842 1.00 0.00 H new ATOM 0 HH11 ARG A 2 3.179 -5.791 -1.093 1.00 0.00 H new ATOM 0 HH12 ARG A 2 2.192 -5.911 -2.554 1.00 0.00 H new ATOM 0 HH21 ARG A 2 4.859 -5.237 -4.712 1.00 0.00 H new ATOM 0 HH22 ARG A 2 3.135 -5.600 -4.584 1.00 0.00 H new ATOM 34 N ILE A 3 6.863 0.058 -1.360 1.00 0.00 N ATOM 35 CA ILE A 3 7.904 1.038 -1.655 1.00 0.00 C ATOM 36 C ILE A 3 7.740 2.275 -0.776 1.00 0.00 C ATOM 37 O ILE A 3 8.695 3.016 -0.556 1.00 0.00 O ATOM 38 CB ILE A 3 7.826 1.451 -3.125 1.00 0.00 C ATOM 39 CG1 ILE A 3 6.727 2.503 -3.300 1.00 0.00 C ATOM 40 CG2 ILE A 3 7.505 0.227 -3.987 1.00 0.00 C ATOM 41 CD1 ILE A 3 5.356 1.837 -3.170 1.00 0.00 C ATOM 0 H ILE A 3 6.195 -0.091 -2.116 1.00 0.00 H new ATOM 0 HA ILE A 3 8.873 0.583 -1.451 1.00 0.00 H new ATOM 0 HB ILE A 3 8.784 1.869 -3.436 1.00 0.00 H new ATOM 0 HG12 ILE A 3 6.835 3.286 -2.549 1.00 0.00 H new ATOM 0 HG13 ILE A 3 6.819 2.982 -4.275 1.00 0.00 H new ATOM 0 HG21 ILE A 3 7.450 0.524 -5.034 1.00 0.00 H new ATOM 0 HG22 ILE A 3 8.288 -0.521 -3.863 1.00 0.00 H new ATOM 0 HG23 ILE A 3 6.548 -0.194 -3.679 1.00 0.00 H new ATOM 0 HD11 ILE A 3 4.574 2.586 -3.295 1.00 0.00 H new ATOM 0 HD12 ILE A 3 5.250 1.070 -3.938 1.00 0.00 H new ATOM 0 HD13 ILE A 3 5.266 1.379 -2.185 1.00 0.00 H new ATOM 53 N ASP A 4 6.520 2.496 -0.287 1.00 0.00 N ATOM 54 CA ASP A 4 6.239 3.657 0.556 1.00 0.00 C ATOM 55 C ASP A 4 7.516 4.192 1.197 1.00 0.00 C ATOM 56 O ASP A 4 8.128 3.528 2.031 1.00 0.00 O ATOM 57 CB ASP A 4 5.240 3.281 1.651 1.00 0.00 C ATOM 58 CG ASP A 4 3.849 3.107 1.052 1.00 0.00 C ATOM 59 OD1 ASP A 4 3.652 3.535 -0.073 1.00 0.00 O ATOM 60 OD2 ASP A 4 3.000 2.553 1.731 1.00 0.00 O1- ATOM 0 H ASP A 4 5.716 1.892 -0.458 1.00 0.00 H new ATOM 0 HA ASP A 4 5.814 4.436 -0.077 1.00 0.00 H new ATOM 0 HB2 ASP A 4 5.553 2.358 2.138 1.00 0.00 H new ATOM 0 HB3 ASP A 4 5.220 4.055 2.418 1.00 0.00 H new HETATM 65 N DBU A 5 7.908 5.398 0.801 1.00 0.00 N HETATM 66 CA DBU A 5 9.071 6.003 1.319 1.00 0.00 C HETATM 67 CB DBU A 5 9.206 6.854 2.421 1.00 0.00 C HETATM 68 CG DBU A 5 8.069 7.304 3.305 1.00 0.00 C HETATM 69 C DBU A 5 10.266 5.603 0.488 1.00 0.00 C HETATM 70 O DBU A 5 11.022 6.433 -0.013 1.00 0.00 O HETATM 0 HG3 DBU A 5 7.334 7.843 2.707 1.00 0.00 H new HETATM 0 HG2 DBU A 5 7.597 6.434 3.762 1.00 0.00 H new HETATM 0 HG1 DBU A 5 8.453 7.961 4.086 1.00 0.00 H new HETATM 0 HB DBU A 5 10.205 7.219 2.658 1.00 0.00 H new ATOM 76 N CYS A 6 10.429 4.294 0.341 1.00 0.00 N ATOM 77 CA CYS A 6 11.536 3.751 -0.438 1.00 0.00 C ATOM 78 C CYS A 6 11.038 3.256 -1.795 1.00 0.00 C ATOM 79 O CYS A 6 10.534 2.141 -1.920 1.00 0.00 O ATOM 80 CB CYS A 6 12.200 2.605 0.333 1.00 0.00 C ATOM 81 SG CYS A 6 12.628 1.258 -0.803 1.00 0.00 S ATOM 0 H CYS A 6 9.812 3.591 0.749 1.00 0.00 H new ATOM 0 HA CYS A 6 12.270 4.539 -0.606 1.00 0.00 H new ATOM 0 HB2 CYS A 6 13.097 2.966 0.836 1.00 0.00 H new ATOM 0 HB3 CYS A 6 11.526 2.238 1.107 1.00 0.00 H new ATOM 86 N PRO A 7 11.172 4.072 -2.804 1.00 0.00 N ATOM 87 CA PRO A 7 10.735 3.733 -4.186 1.00 0.00 C ATOM 88 C PRO A 7 11.750 2.847 -4.907 1.00 0.00 C ATOM 89 O PRO A 7 11.673 2.664 -6.122 1.00 0.00 O ATOM 90 CB PRO A 7 10.622 5.094 -4.868 1.00 0.00 C ATOM 91 CG PRO A 7 11.575 5.990 -4.142 1.00 0.00 C ATOM 92 CD PRO A 7 11.754 5.421 -2.731 1.00 0.00 C ATOM 0 HA PRO A 7 9.805 3.165 -4.196 1.00 0.00 H new ATOM 0 HB2 PRO A 7 10.878 5.025 -5.925 1.00 0.00 H new ATOM 0 HB3 PRO A 7 9.603 5.477 -4.811 1.00 0.00 H new ATOM 0 HG2 PRO A 7 12.532 6.035 -4.662 1.00 0.00 H new ATOM 0 HG3 PRO A 7 11.188 7.008 -4.099 1.00 0.00 H new ATOM 0 HD2 PRO A 7 12.806 5.385 -2.448 1.00 0.00 H new ATOM 0 HD3 PRO A 7 11.244 6.034 -1.988 1.00 0.00 H new ATOM 100 N ALA A 8 12.700 2.308 -4.152 1.00 0.00 N ATOM 101 CA ALA A 8 13.728 1.450 -4.734 1.00 0.00 C ATOM 102 C ALA A 8 13.293 -0.009 -4.697 1.00 0.00 C ATOM 103 O ALA A 8 13.914 -0.869 -5.324 1.00 0.00 O ATOM 104 CB ALA A 8 15.040 1.614 -3.968 1.00 0.00 C ATOM 0 H ALA A 8 12.781 2.447 -3.145 1.00 0.00 H new ATOM 0 HA ALA A 8 13.875 1.746 -5.773 1.00 0.00 H new ATOM 0 HB1 ALA A 8 15.801 0.970 -4.409 1.00 0.00 H new ATOM 0 HB2 ALA A 8 15.366 2.653 -4.023 1.00 0.00 H new ATOM 0 HB3 ALA A 8 14.889 1.336 -2.925 1.00 0.00 H new ATOM 110 N GLY A 9 12.225 -0.283 -3.958 1.00 0.00 N ATOM 111 CA GLY A 9 11.716 -1.644 -3.846 1.00 0.00 C ATOM 112 C GLY A 9 10.613 -1.726 -2.798 1.00 0.00 C ATOM 113 O GLY A 9 10.382 -0.773 -2.052 1.00 0.00 O ATOM 0 H GLY A 9 11.698 0.413 -3.431 1.00 0.00 H new ATOM 0 HA2 GLY A 9 11.332 -1.974 -4.811 1.00 0.00 H new ATOM 0 HA3 GLY A 9 12.528 -2.320 -3.579 1.00 0.00 H new ATOM 117 N GLY A 10 9.937 -2.867 -2.744 1.00 0.00 N ATOM 118 CA GLY A 10 8.863 -3.061 -1.778 1.00 0.00 C ATOM 119 C GLY A 10 9.406 -3.016 -0.354 1.00 0.00 C ATOM 120 O GLY A 10 8.780 -2.451 0.542 1.00 0.00 O ATOM 0 H GLY A 10 10.111 -3.667 -3.353 1.00 0.00 H new ATOM 0 HA2 GLY A 10 8.106 -2.288 -1.908 1.00 0.00 H new ATOM 0 HA3 GLY A 10 8.375 -4.019 -1.957 1.00 0.00 H new ATOM 124 N GLY A 11 10.578 -3.611 -0.156 1.00 0.00 N ATOM 125 CA GLY A 11 11.199 -3.629 1.163 1.00 0.00 C ATOM 126 C GLY A 11 11.496 -2.215 1.636 1.00 0.00 C ATOM 127 O GLY A 11 10.796 -1.670 2.489 1.00 0.00 O ATOM 0 H GLY A 11 11.113 -4.083 -0.885 1.00 0.00 H new ATOM 0 HA2 GLY A 11 10.539 -4.125 1.875 1.00 0.00 H new ATOM 0 HA3 GLY A 11 12.122 -4.208 1.128 1.00 0.00 H new HETATM 131 N DBB A 12 12.546 -1.631 1.077 1.00 0.00 N HETATM 132 CA DBB A 12 12.941 -0.283 1.449 1.00 0.00 C HETATM 133 C DBB A 12 13.786 -0.331 2.716 1.00 0.00 C HETATM 134 O DBB A 12 13.878 0.647 3.457 1.00 0.00 O HETATM 135 CB DBB A 12 13.740 0.350 0.304 1.00 0.00 C HETATM 136 CG DBB A 12 14.766 1.327 0.866 1.00 0.00 C HETATM 0 HG3 DBB A 12 14.254 2.111 1.424 1.00 0.00 H new HETATM 0 HG2 DBB A 12 15.448 0.796 1.530 1.00 0.00 H new HETATM 0 HG1 DBB A 12 15.330 1.773 0.047 1.00 0.00 H new HETATM 0 HB3 DBB A 12 14.242 -0.426 -0.273 1.00 0.00 H new HETATM 0 HA DBB A 12 12.053 0.320 1.638 1.00 0.00 H new HETATM 143 N DAL A 13 14.403 -1.480 2.957 1.00 0.00 N HETATM 144 CA DAL A 13 15.237 -1.649 4.134 1.00 0.00 C HETATM 145 CB DAL A 13 14.371 -1.501 5.389 1.00 0.00 C HETATM 146 C DAL A 13 16.365 -0.603 4.134 1.00 0.00 C HETATM 147 O DAL A 13 16.089 0.597 4.184 1.00 0.00 O HETATM 0 HB2 DAL A 13 13.589 -2.260 5.383 1.00 0.00 H new HETATM 0 HA DAL A 13 15.688 -2.641 4.124 1.00 0.00 H new ATOM 152 N GLU A 14 17.630 -1.038 4.066 1.00 0.00 N ATOM 153 CA GLU A 14 18.737 -0.092 4.050 1.00 0.00 C ATOM 154 C GLU A 14 18.801 0.612 2.699 1.00 0.00 C ATOM 155 O GLU A 14 19.613 1.513 2.493 1.00 0.00 O ATOM 156 CB GLU A 14 20.056 -0.821 4.327 1.00 0.00 C ATOM 157 CG GLU A 14 20.062 -1.321 5.775 1.00 0.00 C ATOM 158 CD GLU A 14 21.328 -2.127 6.045 1.00 0.00 C ATOM 159 OE1 GLU A 14 22.133 -2.249 5.138 1.00 0.00 O ATOM 160 OE2 GLU A 14 21.474 -2.607 7.157 1.00 0.00 O1- ATOM 0 H GLU A 14 17.902 -2.020 4.022 1.00 0.00 H new ATOM 0 HA GLU A 14 18.577 0.653 4.829 1.00 0.00 H new ATOM 0 HB2 GLU A 14 20.173 -1.659 3.640 1.00 0.00 H new ATOM 0 HB3 GLU A 14 20.898 -0.150 4.158 1.00 0.00 H new ATOM 0 HG2 GLU A 14 20.007 -0.475 6.460 1.00 0.00 H new ATOM 0 HG3 GLU A 14 19.182 -1.938 5.959 1.00 0.00 H new ATOM 167 N GLN A 15 17.929 0.195 1.784 1.00 0.00 N ATOM 168 CA GLN A 15 17.883 0.795 0.456 1.00 0.00 C ATOM 169 C GLN A 15 17.312 2.211 0.524 1.00 0.00 C ATOM 170 O GLN A 15 17.304 2.932 -0.473 1.00 0.00 O ATOM 171 CB GLN A 15 17.034 -0.068 -0.494 1.00 0.00 C ATOM 172 CG GLN A 15 17.839 -1.291 -0.939 1.00 0.00 C ATOM 173 CD GLN A 15 16.972 -2.191 -1.813 1.00 0.00 C ATOM 174 OE1 GLN A 15 15.771 -2.321 -1.572 1.00 0.00 O ATOM 175 NE2 GLN A 15 17.508 -2.822 -2.823 1.00 0.00 N ATOM 0 H GLN A 15 17.250 -0.551 1.937 1.00 0.00 H new ATOM 0 HA GLN A 15 18.901 0.847 0.071 1.00 0.00 H new ATOM 0 HB2 GLN A 15 16.120 -0.385 0.007 1.00 0.00 H new ATOM 0 HB3 GLN A 15 16.734 0.518 -1.363 1.00 0.00 H new ATOM 0 HG2 GLN A 15 18.723 -0.974 -1.492 1.00 0.00 H new ATOM 0 HG3 GLN A 15 18.190 -1.844 -0.067 1.00 0.00 H new ATOM 0 HE21 GLN A 15 18.503 -2.714 -3.022 1.00 0.00 H new ATOM 0 HE22 GLN A 15 16.932 -3.423 -3.413 1.00 0.00 H new HETATM 184 N DBB A 16 16.830 2.602 1.703 1.00 0.00 N HETATM 185 CA DBB A 16 16.261 3.935 1.873 1.00 0.00 C HETATM 186 C DBB A 16 14.894 3.869 2.552 1.00 0.00 C HETATM 187 O DBB A 16 14.683 3.073 3.468 1.00 0.00 O HETATM 188 CB DBB A 16 17.198 4.802 2.712 1.00 0.00 C HETATM 189 CG DBB A 16 16.617 6.213 2.816 1.00 0.00 C HETATM 0 HG3 DBB A 16 16.518 6.640 1.818 1.00 0.00 H new HETATM 0 HG2 DBB A 16 15.637 6.169 3.290 1.00 0.00 H new HETATM 0 HG1 DBB A 16 17.281 6.837 3.414 1.00 0.00 H new HETATM 0 HB2 DBB A 16 18.188 4.836 2.256 1.00 0.00 H new HETATM 0 HA DBB A 16 16.139 4.374 0.883 1.00 0.00 H new HETATM 0 H DBB A 16 16.315 1.783 2.025 1.00 0.00 H new ATOM 196 N GLY A 17 13.977 4.724 2.103 1.00 0.00 N ATOM 197 CA GLY A 17 12.632 4.778 2.673 1.00 0.00 C ATOM 198 C GLY A 17 12.162 3.405 3.145 1.00 0.00 C ATOM 199 O GLY A 17 12.709 2.383 2.752 1.00 0.00 O ATOM 0 H GLY A 17 14.141 5.389 1.347 1.00 0.00 H new ATOM 0 HA2 GLY A 17 12.620 5.474 3.511 1.00 0.00 H new ATOM 0 HA3 GLY A 17 11.936 5.164 1.928 1.00 0.00 H new HETATM 203 N DBU A 18 11.139 3.391 3.991 1.00 0.00 N HETATM 204 CA DBU A 18 10.674 2.144 4.451 1.00 0.00 C HETATM 205 CB DBU A 18 9.859 1.209 3.796 1.00 0.00 C HETATM 206 CG DBU A 18 9.287 1.343 2.402 1.00 0.00 C HETATM 207 C DBU A 18 11.186 1.890 5.852 1.00 0.00 C HETATM 208 O DBU A 18 10.419 1.788 6.807 1.00 0.00 O HETATM 0 HG3 DBU A 18 8.654 2.229 2.352 1.00 0.00 H new HETATM 0 HG2 DBU A 18 10.100 1.437 1.682 1.00 0.00 H new HETATM 0 HG1 DBU A 18 8.694 0.460 2.166 1.00 0.00 H new HETATM 0 HB DBU A 18 9.614 0.299 4.344 1.00 0.00 H new ATOM 214 N CYS A 19 12.507 1.787 5.971 1.00 0.00 N ATOM 215 CA CYS A 19 13.131 1.543 7.266 1.00 0.00 C ATOM 216 C CYS A 19 14.364 2.424 7.446 1.00 0.00 C ATOM 217 O CYS A 19 15.070 2.322 8.450 1.00 0.00 O ATOM 218 CB CYS A 19 13.521 0.068 7.388 1.00 0.00 C ATOM 219 SG CYS A 19 15.057 -0.239 6.486 1.00 0.00 S ATOM 0 H CYS A 19 13.161 1.868 5.192 1.00 0.00 H new ATOM 0 HA CYS A 19 12.413 1.791 8.047 1.00 0.00 H new ATOM 0 HB2 CYS A 19 13.646 -0.198 8.438 1.00 0.00 H new ATOM 0 HB3 CYS A 19 12.724 -0.562 6.992 1.00 0.00 H new ATOM 224 N CYS A 20 14.615 3.290 6.469 1.00 0.00 N ATOM 225 CA CYS A 20 15.763 4.187 6.532 1.00 0.00 C ATOM 226 C CYS A 20 15.542 5.266 7.588 1.00 0.00 C ATOM 227 O CYS A 20 16.525 5.803 8.073 1.00 0.00 O ATOM 228 CB CYS A 20 15.989 4.840 5.166 1.00 0.00 C ATOM 229 SG CYS A 20 17.400 4.049 4.349 1.00 0.00 S ATOM 230 OXT CYS A 20 14.394 5.536 7.898 1.00 0.00 O ATOM 0 H CYS A 20 14.043 3.389 5.630 1.00 0.00 H new ATOM 0 HA CYS A 20 16.643 3.605 6.805 1.00 0.00 H new ATOM 0 HB2 CYS A 20 15.095 4.740 4.550 1.00 0.00 H new ATOM 0 HB3 CYS A 20 16.176 5.907 5.287 1.00 0.00 H new TER 235 CYS A 20