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= -0.338 X(o=-0.34,f=-0.53) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.327 0.984 1.344 1.00 0.00 N ATOM 2 CA GLY A 1 2.432 0.832 0.356 1.00 0.00 C ATOM 3 C GLY A 1 3.752 1.245 0.998 1.00 0.00 C ATOM 4 O GLY A 1 4.069 2.432 1.077 1.00 0.00 O ATOM 0 H1 GLY A 1 0.427 0.702 0.905 1.00 0.00 H new ATOM 0 H2 GLY A 1 1.514 0.380 2.169 1.00 0.00 H new ATOM 0 H3 GLY A 1 1.267 1.977 1.648 1.00 0.00 H new ATOM 0 HA2 GLY A 1 2.489 -0.202 0.015 1.00 0.00 H new ATOM 0 HA3 GLY A 1 2.235 1.447 -0.522 1.00 0.00 H new ATOM 10 N ARG A 2 4.516 0.261 1.459 1.00 0.00 N ATOM 11 CA ARG A 2 5.800 0.537 2.095 1.00 0.00 C ATOM 12 C ARG A 2 6.756 1.202 1.109 1.00 0.00 C ATOM 13 O ARG A 2 7.444 2.164 1.449 1.00 0.00 O ATOM 14 CB ARG A 2 6.416 -0.768 2.606 1.00 0.00 C ATOM 15 CG ARG A 2 5.608 -1.285 3.796 1.00 0.00 C ATOM 16 CD ARG A 2 5.751 -0.316 4.970 1.00 0.00 C ATOM 17 NE ARG A 2 5.036 -0.824 6.136 1.00 0.00 N ATOM 18 CZ ARG A 2 4.472 0.003 7.010 1.00 0.00 C ATOM 19 NH1 ARG A 2 4.554 1.294 6.836 1.00 0.00 N1+ ATOM 20 NH2 ARG A 2 3.837 -0.477 8.044 1.00 0.00 N ATOM 0 H ARG A 2 4.272 -0.728 1.405 1.00 0.00 H new ATOM 0 HA ARG A 2 5.633 1.215 2.932 1.00 0.00 H new ATOM 0 HB2 ARG A 2 6.427 -1.513 1.810 1.00 0.00 H new ATOM 0 HB3 ARG A 2 7.452 -0.602 2.902 1.00 0.00 H new ATOM 0 HG2 ARG A 2 4.558 -1.386 3.520 1.00 0.00 H new ATOM 0 HG3 ARG A 2 5.959 -2.276 4.084 1.00 0.00 H new ATOM 0 HD2 ARG A 2 6.805 -0.180 5.212 1.00 0.00 H new ATOM 0 HD3 ARG A 2 5.359 0.663 4.692 1.00 0.00 H new ATOM 0 HE ARG A 2 4.968 -1.831 6.283 1.00 0.00 H new ATOM 0 HH11 ARG A 2 5.051 1.669 6.028 1.00 0.00 H new ATOM 0 HH12 ARG A 2 4.121 1.928 7.508 1.00 0.00 H new ATOM 0 HH21 ARG A 2 3.774 -1.486 8.181 1.00 0.00 H new ATOM 0 HH22 ARG A 2 3.404 0.157 8.716 1.00 0.00 H new ATOM 34 N ILE A 3 6.784 0.692 -0.116 1.00 0.00 N ATOM 35 CA ILE A 3 7.655 1.248 -1.149 1.00 0.00 C ATOM 36 C ILE A 3 7.354 2.728 -1.359 1.00 0.00 C ATOM 37 O ILE A 3 8.152 3.453 -1.953 1.00 0.00 O ATOM 38 CB ILE A 3 7.457 0.489 -2.460 1.00 0.00 C ATOM 39 CG1 ILE A 3 7.989 -0.937 -2.305 1.00 0.00 C ATOM 40 CG2 ILE A 3 8.225 1.199 -3.578 1.00 0.00 C ATOM 41 CD1 ILE A 3 7.016 -1.917 -2.960 1.00 0.00 C ATOM 0 H ILE A 3 6.218 -0.101 -0.419 1.00 0.00 H new ATOM 0 HA ILE A 3 8.690 1.143 -0.825 1.00 0.00 H new ATOM 0 HB ILE A 3 6.396 0.458 -2.708 1.00 0.00 H new ATOM 0 HG12 ILE A 3 8.973 -1.022 -2.766 1.00 0.00 H new ATOM 0 HG13 ILE A 3 8.110 -1.179 -1.249 1.00 0.00 H new ATOM 0 HG21 ILE A 3 8.085 0.659 -4.515 1.00 0.00 H new ATOM 0 HG22 ILE A 3 7.851 2.217 -3.686 1.00 0.00 H new ATOM 0 HG23 ILE A 3 9.286 1.227 -3.330 1.00 0.00 H new ATOM 0 HD11 ILE A 3 7.394 -2.933 -2.850 1.00 0.00 H new ATOM 0 HD12 ILE A 3 6.041 -1.838 -2.479 1.00 0.00 H new ATOM 0 HD13 ILE A 3 6.918 -1.679 -4.019 1.00 0.00 H new ATOM 53 N ASP A 4 6.200 3.170 -0.867 1.00 0.00 N ATOM 54 CA ASP A 4 5.805 4.566 -1.012 1.00 0.00 C ATOM 55 C ASP A 4 6.885 5.483 -0.445 1.00 0.00 C ATOM 56 O ASP A 4 7.243 6.488 -1.059 1.00 0.00 O ATOM 57 CB ASP A 4 4.487 4.813 -0.276 1.00 0.00 C ATOM 58 CG ASP A 4 4.061 6.268 -0.443 1.00 0.00 C ATOM 59 OD1 ASP A 4 4.838 7.031 -0.992 1.00 0.00 O ATOM 60 OD2 ASP A 4 2.964 6.596 -0.020 1.00 0.00 O1- ATOM 0 H ASP A 4 5.528 2.587 -0.369 1.00 0.00 H new ATOM 0 HA ASP A 4 5.675 4.783 -2.072 1.00 0.00 H new ATOM 0 HB2 ASP A 4 3.713 4.152 -0.667 1.00 0.00 H new ATOM 0 HB3 ASP A 4 4.602 4.578 0.782 1.00 0.00 H new HETATM 65 N DBU A 5 7.407 5.126 0.726 1.00 0.00 N HETATM 66 CA DBU A 5 8.418 5.895 1.340 1.00 0.00 C HETATM 67 CB DBU A 5 8.310 6.805 2.398 1.00 0.00 C HETATM 68 CG DBU A 5 7.022 7.144 3.106 1.00 0.00 C HETATM 69 C DBU A 5 9.754 5.623 0.691 1.00 0.00 C HETATM 70 O DBU A 5 10.616 6.497 0.594 1.00 0.00 O HETATM 0 HG3 DBU A 5 6.311 7.558 2.390 1.00 0.00 H new HETATM 0 HG2 DBU A 5 6.604 6.242 3.552 1.00 0.00 H new HETATM 0 HG1 DBU A 5 7.219 7.878 3.888 1.00 0.00 H new HETATM 0 HB DBU A 5 9.220 7.303 2.733 1.00 0.00 H new ATOM 76 N CYS A 6 9.925 4.392 0.223 1.00 0.00 N ATOM 77 CA CYS A 6 11.162 4.001 -0.436 1.00 0.00 C ATOM 78 C CYS A 6 10.878 3.576 -1.876 1.00 0.00 C ATOM 79 O CYS A 6 10.309 2.512 -2.124 1.00 0.00 O ATOM 80 CB CYS A 6 11.832 2.860 0.339 1.00 0.00 C ATOM 81 SG CYS A 6 12.100 1.428 -0.744 1.00 0.00 S ATOM 0 H CYS A 6 9.226 3.652 0.288 1.00 0.00 H new ATOM 0 HA CYS A 6 11.840 4.854 -0.454 1.00 0.00 H new ATOM 0 HB2 CYS A 6 12.785 3.199 0.746 1.00 0.00 H new ATOM 0 HB3 CYS A 6 11.208 2.572 1.185 1.00 0.00 H new ATOM 86 N PRO A 7 11.255 4.392 -2.820 1.00 0.00 N ATOM 87 CA PRO A 7 11.041 4.109 -4.264 1.00 0.00 C ATOM 88 C PRO A 7 12.058 3.108 -4.808 1.00 0.00 C ATOM 89 O PRO A 7 12.216 2.966 -6.021 1.00 0.00 O ATOM 90 CB PRO A 7 11.212 5.475 -4.928 1.00 0.00 C ATOM 91 CG PRO A 7 12.097 6.260 -4.014 1.00 0.00 C ATOM 92 CD PRO A 7 11.923 5.684 -2.606 1.00 0.00 C ATOM 0 HA PRO A 7 10.068 3.657 -4.455 1.00 0.00 H new ATOM 0 HB2 PRO A 7 11.659 5.376 -5.917 1.00 0.00 H new ATOM 0 HB3 PRO A 7 10.250 5.969 -5.061 1.00 0.00 H new ATOM 0 HG2 PRO A 7 13.137 6.190 -4.332 1.00 0.00 H new ATOM 0 HG3 PRO A 7 11.829 7.316 -4.033 1.00 0.00 H new ATOM 0 HD2 PRO A 7 12.884 5.557 -2.107 1.00 0.00 H new ATOM 0 HD3 PRO A 7 11.323 6.343 -1.978 1.00 0.00 H new ATOM 100 N ALA A 8 12.748 2.423 -3.901 1.00 0.00 N ATOM 101 CA ALA A 8 13.754 1.444 -4.305 1.00 0.00 C ATOM 102 C ALA A 8 13.102 0.102 -4.617 1.00 0.00 C ATOM 103 O ALA A 8 13.323 -0.475 -5.683 1.00 0.00 O ATOM 104 CB ALA A 8 14.784 1.265 -3.188 1.00 0.00 C ATOM 0 H ALA A 8 12.632 2.525 -2.893 1.00 0.00 H new ATOM 0 HA ALA A 8 14.251 1.811 -5.203 1.00 0.00 H new ATOM 0 HB1 ALA A 8 15.531 0.534 -3.496 1.00 0.00 H new ATOM 0 HB2 ALA A 8 15.271 2.219 -2.986 1.00 0.00 H new ATOM 0 HB3 ALA A 8 14.284 0.915 -2.285 1.00 0.00 H new ATOM 110 N GLY A 9 12.298 -0.390 -3.678 1.00 0.00 N ATOM 111 CA GLY A 9 11.622 -1.667 -3.861 1.00 0.00 C ATOM 112 C GLY A 9 10.920 -2.104 -2.583 1.00 0.00 C ATOM 113 O GLY A 9 11.133 -1.525 -1.520 1.00 0.00 O ATOM 0 H GLY A 9 12.101 0.073 -2.791 1.00 0.00 H new ATOM 0 HA2 GLY A 9 10.895 -1.585 -4.669 1.00 0.00 H new ATOM 0 HA3 GLY A 9 12.346 -2.425 -4.160 1.00 0.00 H new ATOM 117 N GLY A 10 10.082 -3.131 -2.695 1.00 0.00 N ATOM 118 CA GLY A 10 9.354 -3.637 -1.536 1.00 0.00 C ATOM 119 C GLY A 10 10.257 -3.690 -0.310 1.00 0.00 C ATOM 120 O GLY A 10 9.781 -3.658 0.825 1.00 0.00 O ATOM 0 H GLY A 10 9.892 -3.625 -3.567 1.00 0.00 H new ATOM 0 HA2 GLY A 10 8.495 -2.997 -1.333 1.00 0.00 H new ATOM 0 HA3 GLY A 10 8.966 -4.633 -1.751 1.00 0.00 H new ATOM 124 N GLY A 11 11.562 -3.763 -0.547 1.00 0.00 N ATOM 125 CA GLY A 11 12.523 -3.811 0.545 1.00 0.00 C ATOM 126 C GLY A 11 13.010 -2.414 0.895 1.00 0.00 C ATOM 127 O GLY A 11 14.214 -2.168 0.986 1.00 0.00 O ATOM 0 H GLY A 11 11.975 -3.790 -1.479 1.00 0.00 H new ATOM 0 HA2 GLY A 11 12.064 -4.271 1.420 1.00 0.00 H new ATOM 0 HA3 GLY A 11 13.370 -4.437 0.263 1.00 0.00 H new HETATM 131 N DBB A 12 12.070 -1.499 1.107 1.00 0.00 N HETATM 132 CA DBB A 12 12.421 -0.129 1.467 1.00 0.00 C HETATM 133 C DBB A 12 13.239 -0.095 2.760 1.00 0.00 C HETATM 134 O DBB A 12 13.500 0.973 3.306 1.00 0.00 O HETATM 135 CB DBB A 12 13.220 0.511 0.333 1.00 0.00 C HETATM 136 CG DBB A 12 14.256 1.472 0.904 1.00 0.00 C HETATM 0 HG3 DBB A 12 13.753 2.253 1.473 1.00 0.00 H new HETATM 0 HG2 DBB A 12 14.936 0.927 1.559 1.00 0.00 H new HETATM 0 HG1 DBB A 12 14.821 1.924 0.089 1.00 0.00 H new HETATM 0 HB3 DBB A 12 13.714 -0.262 -0.256 1.00 0.00 H new HETATM 0 HA DBB A 12 11.500 0.432 1.629 1.00 0.00 H new HETATM 143 N DAL A 13 13.649 -1.259 3.235 1.00 0.00 N HETATM 144 CA DAL A 13 14.446 -1.348 4.443 1.00 0.00 C HETATM 145 CB DAL A 13 13.584 -1.047 5.667 1.00 0.00 C HETATM 146 C DAL A 13 15.628 -0.363 4.382 1.00 0.00 C HETATM 147 O DAL A 13 15.423 0.853 4.344 1.00 0.00 O HETATM 0 HB3 DAL A 13 13.173 -0.041 5.584 1.00 0.00 H new HETATM 0 HB2 DAL A 13 12.769 -1.768 5.724 1.00 0.00 H new HETATM 0 HA DAL A 13 14.837 -2.362 4.523 1.00 0.00 H new ATOM 152 N GLU A 14 16.864 -0.877 4.365 1.00 0.00 N ATOM 153 CA GLU A 14 18.032 -0.011 4.308 1.00 0.00 C ATOM 154 C GLU A 14 18.198 0.583 2.913 1.00 0.00 C ATOM 155 O GLU A 14 19.104 1.380 2.671 1.00 0.00 O ATOM 156 CB GLU A 14 19.285 -0.810 4.676 1.00 0.00 C ATOM 157 CG GLU A 14 19.600 -1.807 3.559 1.00 0.00 C ATOM 158 CD GLU A 14 20.889 -2.556 3.878 1.00 0.00 C ATOM 159 OE1 GLU A 14 21.548 -2.183 4.835 1.00 0.00 O ATOM 160 OE2 GLU A 14 21.198 -3.494 3.161 1.00 0.00 O1- ATOM 0 H GLU A 14 17.073 -1.875 4.390 1.00 0.00 H new ATOM 0 HA GLU A 14 17.893 0.803 5.019 1.00 0.00 H new ATOM 0 HB2 GLU A 14 20.129 -0.136 4.825 1.00 0.00 H new ATOM 0 HB3 GLU A 14 19.129 -1.338 5.617 1.00 0.00 H new ATOM 0 HG2 GLU A 14 18.777 -2.513 3.448 1.00 0.00 H new ATOM 0 HG3 GLU A 14 19.700 -1.282 2.609 1.00 0.00 H new ATOM 167 N GLN A 15 17.318 0.189 2.001 1.00 0.00 N ATOM 168 CA GLN A 15 17.373 0.689 0.631 1.00 0.00 C ATOM 169 C GLN A 15 16.870 2.127 0.565 1.00 0.00 C ATOM 170 O GLN A 15 16.921 2.764 -0.487 1.00 0.00 O ATOM 171 CB GLN A 15 16.532 -0.205 -0.290 1.00 0.00 C ATOM 172 CG GLN A 15 17.235 -1.550 -0.473 1.00 0.00 C ATOM 173 CD GLN A 15 18.580 -1.343 -1.165 1.00 0.00 C ATOM 174 OE1 GLN A 15 18.655 -0.659 -2.185 1.00 0.00 O ATOM 175 NE2 GLN A 15 19.651 -1.901 -0.669 1.00 0.00 N ATOM 0 H GLN A 15 16.562 -0.471 2.182 1.00 0.00 H new ATOM 0 HA GLN A 15 18.410 0.669 0.297 1.00 0.00 H new ATOM 0 HB2 GLN A 15 15.541 -0.356 0.137 1.00 0.00 H new ATOM 0 HB3 GLN A 15 16.392 0.279 -1.257 1.00 0.00 H new ATOM 0 HG2 GLN A 15 17.384 -2.027 0.496 1.00 0.00 H new ATOM 0 HG3 GLN A 15 16.611 -2.219 -1.065 1.00 0.00 H new ATOM 0 HE21 GLN A 15 19.586 -2.467 0.177 1.00 0.00 H new ATOM 0 HE22 GLN A 15 20.553 -1.770 -1.127 1.00 0.00 H new HETATM 184 N DBB A 16 16.366 2.625 1.689 1.00 0.00 N HETATM 185 CA DBB A 16 15.840 3.983 1.738 1.00 0.00 C HETATM 186 C DBB A 16 14.552 4.019 2.543 1.00 0.00 C HETATM 187 O DBB A 16 14.292 3.105 3.321 1.00 0.00 O HETATM 188 CB DBB A 16 16.868 4.911 2.375 1.00 0.00 C HETATM 189 CG DBB A 16 16.817 6.276 1.690 1.00 0.00 C HETATM 0 HG3 DBB A 16 17.041 6.160 0.630 1.00 0.00 H new HETATM 0 HG2 DBB A 16 15.821 6.704 1.805 1.00 0.00 H new HETATM 0 HG1 DBB A 16 17.552 6.939 2.146 1.00 0.00 H new HETATM 0 HB2 DBB A 16 17.866 4.483 2.283 1.00 0.00 H new HETATM 0 HA DBB A 16 15.631 4.316 0.721 1.00 0.00 H new HETATM 0 H DBB A 16 15.870 1.868 2.160 1.00 0.00 H new ATOM 196 N GLY A 17 13.761 5.081 2.348 1.00 0.00 N ATOM 197 CA GLY A 17 12.496 5.240 3.062 1.00 0.00 C ATOM 198 C GLY A 17 12.215 4.046 3.959 1.00 0.00 C ATOM 199 O GLY A 17 12.959 3.782 4.902 1.00 0.00 O ATOM 0 H GLY A 17 13.977 5.840 1.702 1.00 0.00 H new ATOM 0 HA2 GLY A 17 12.526 6.149 3.662 1.00 0.00 H new ATOM 0 HA3 GLY A 17 11.684 5.358 2.345 1.00 0.00 H new HETATM 203 N DBU A 18 11.140 3.326 3.660 1.00 0.00 N HETATM 204 CA DBU A 18 10.787 2.192 4.419 1.00 0.00 C HETATM 205 CB DBU A 18 10.068 1.059 4.016 1.00 0.00 C HETATM 206 CG DBU A 18 9.512 0.830 2.631 1.00 0.00 C HETATM 207 C DBU A 18 11.300 2.311 5.833 1.00 0.00 C HETATM 208 O DBU A 18 10.626 2.846 6.713 1.00 0.00 O HETATM 0 HG3 DBU A 18 8.808 1.625 2.386 1.00 0.00 H new HETATM 0 HG2 DBU A 18 10.327 0.831 1.907 1.00 0.00 H new HETATM 0 HG1 DBU A 18 9.000 -0.131 2.599 1.00 0.00 H new HETATM 0 HB DBU A 18 9.897 0.282 4.761 1.00 0.00 H new HETATM 0 H DBU A 18 10.864 3.390 2.680 1.00 0.00 H new ATOM 214 N CYS A 19 12.508 1.801 6.059 1.00 0.00 N ATOM 215 CA CYS A 19 13.107 1.847 7.386 1.00 0.00 C ATOM 216 C CYS A 19 14.454 2.569 7.370 1.00 0.00 C ATOM 217 O CYS A 19 14.888 3.112 8.388 1.00 0.00 O ATOM 218 CB CYS A 19 13.303 0.423 7.906 1.00 0.00 C ATOM 219 SG CYS A 19 14.628 -0.389 6.985 1.00 0.00 S ATOM 0 H CYS A 19 13.085 1.355 5.346 1.00 0.00 H new ATOM 0 HA CYS A 19 12.433 2.400 8.041 1.00 0.00 H new ATOM 0 HB2 CYS A 19 13.547 0.444 8.968 1.00 0.00 H new ATOM 0 HB3 CYS A 19 12.377 -0.142 7.803 1.00 0.00 H new ATOM 224 N CYS A 20 15.120 2.566 6.219 1.00 0.00 N ATOM 225 CA CYS A 20 16.420 3.222 6.105 1.00 0.00 C ATOM 226 C CYS A 20 16.399 4.579 6.799 1.00 0.00 C ATOM 227 O CYS A 20 15.514 5.361 6.497 1.00 0.00 O ATOM 228 CB CYS A 20 16.786 3.399 4.631 1.00 0.00 C ATOM 229 SG CYS A 20 16.496 5.117 4.132 1.00 0.00 S ATOM 230 OXT CYS A 20 17.273 4.820 7.615 1.00 0.00 O ATOM 0 H CYS A 20 14.787 2.123 5.362 1.00 0.00 H new ATOM 0 HA CYS A 20 17.168 2.595 6.590 1.00 0.00 H new ATOM 0 HB2 CYS A 20 17.832 3.135 4.472 1.00 0.00 H new ATOM 0 HB3 CYS A 20 16.190 2.726 4.015 1.00 0.00 H new TER 235 CYS A 20