USER MOD reduce.3.24.130724 H: found=0, std=0, add=104, 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 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 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 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 8.535 6.325 5.979 1.00 0.00 N ATOM 2 CA GLY A 1 9.008 5.018 6.518 1.00 0.00 C ATOM 3 C GLY A 1 9.904 4.336 5.491 1.00 0.00 C ATOM 4 O GLY A 1 9.485 4.077 4.362 1.00 0.00 O ATOM 0 H1 GLY A 1 7.924 6.789 6.681 1.00 0.00 H new ATOM 0 H2 GLY A 1 9.354 6.934 5.776 1.00 0.00 H new ATOM 0 H3 GLY A 1 7.997 6.165 5.103 1.00 0.00 H new ATOM 0 HA2 GLY A 1 9.556 5.173 7.447 1.00 0.00 H new ATOM 0 HA3 GLY A 1 8.156 4.380 6.753 1.00 0.00 H new ATOM 10 N ARG A 2 11.139 4.048 5.887 1.00 0.00 N ATOM 11 CA ARG A 2 12.086 3.392 4.993 1.00 0.00 C ATOM 12 C ARG A 2 11.569 2.016 4.582 1.00 0.00 C ATOM 13 O ARG A 2 11.658 1.632 3.415 1.00 0.00 O ATOM 14 CB ARG A 2 13.441 3.245 5.684 1.00 0.00 C ATOM 15 CG ARG A 2 14.088 4.623 5.840 1.00 0.00 C ATOM 16 CD ARG A 2 15.381 4.493 6.648 1.00 0.00 C ATOM 17 NE ARG A 2 15.081 4.082 8.014 1.00 0.00 N ATOM 18 CZ ARG A 2 16.054 3.843 8.888 1.00 0.00 C ATOM 19 NH1 ARG A 2 17.301 3.975 8.528 1.00 0.00 N1+ ATOM 20 NH2 ARG A 2 15.762 3.476 10.106 1.00 0.00 N ATOM 0 H ARG A 2 11.506 4.257 6.815 1.00 0.00 H new ATOM 0 HA ARG A 2 12.200 4.007 4.100 1.00 0.00 H new ATOM 0 HB2 ARG A 2 13.314 2.779 6.661 1.00 0.00 H new ATOM 0 HB3 ARG A 2 14.089 2.591 5.101 1.00 0.00 H new ATOM 0 HG2 ARG A 2 14.301 5.049 4.860 1.00 0.00 H new ATOM 0 HG3 ARG A 2 13.401 5.304 6.341 1.00 0.00 H new ATOM 0 HD2 ARG A 2 16.041 3.764 6.178 1.00 0.00 H new ATOM 0 HD3 ARG A 2 15.912 5.445 6.655 1.00 0.00 H new ATOM 0 HE ARG A 2 14.109 3.976 8.304 1.00 0.00 H new ATOM 0 HH11 ARG A 2 17.529 4.262 7.576 1.00 0.00 H new ATOM 0 HH12 ARG A 2 18.048 3.792 9.198 1.00 0.00 H new ATOM 0 HH21 ARG A 2 14.787 3.372 10.388 1.00 0.00 H new ATOM 0 HH22 ARG A 2 16.509 3.293 10.776 1.00 0.00 H new ATOM 34 N ILE A 3 11.031 1.279 5.548 1.00 0.00 N ATOM 35 CA ILE A 3 10.500 -0.051 5.275 1.00 0.00 C ATOM 36 C ILE A 3 9.233 0.040 4.430 1.00 0.00 C ATOM 37 O ILE A 3 8.864 -0.914 3.744 1.00 0.00 O ATOM 38 CB ILE A 3 10.188 -0.769 6.589 1.00 0.00 C ATOM 39 CG1 ILE A 3 11.485 -0.973 7.378 1.00 0.00 C ATOM 40 CG2 ILE A 3 9.556 -2.130 6.291 1.00 0.00 C ATOM 41 CD1 ILE A 3 12.432 -1.870 6.581 1.00 0.00 C ATOM 0 H ILE A 3 10.951 1.577 6.520 1.00 0.00 H new ATOM 0 HA ILE A 3 11.252 -0.615 4.723 1.00 0.00 H new ATOM 0 HB ILE A 3 9.494 -0.167 7.175 1.00 0.00 H new ATOM 0 HG12 ILE A 3 11.958 -0.011 7.575 1.00 0.00 H new ATOM 0 HG13 ILE A 3 11.267 -1.425 8.346 1.00 0.00 H new ATOM 0 HG21 ILE A 3 9.334 -2.641 7.228 1.00 0.00 H new ATOM 0 HG22 ILE A 3 8.634 -1.987 5.728 1.00 0.00 H new ATOM 0 HG23 ILE A 3 10.250 -2.733 5.705 1.00 0.00 H new ATOM 0 HD11 ILE A 3 13.355 -2.015 7.143 1.00 0.00 H new ATOM 0 HD12 ILE A 3 11.958 -2.836 6.407 1.00 0.00 H new ATOM 0 HD13 ILE A 3 12.660 -1.400 5.624 1.00 0.00 H new ATOM 53 N ASP A 4 8.574 1.192 4.485 1.00 0.00 N ATOM 54 CA ASP A 4 7.350 1.396 3.718 1.00 0.00 C ATOM 55 C ASP A 4 7.656 1.468 2.226 1.00 0.00 C ATOM 56 O ASP A 4 8.145 2.483 1.731 1.00 0.00 O ATOM 57 CB ASP A 4 6.665 2.690 4.162 1.00 0.00 C ATOM 58 CG ASP A 4 5.245 2.745 3.609 1.00 0.00 C ATOM 59 OD1 ASP A 4 4.766 1.718 3.158 1.00 0.00 O ATOM 60 OD2 ASP A 4 4.657 3.813 3.646 1.00 0.00 O1- ATOM 0 H ASP A 4 8.863 1.993 5.047 1.00 0.00 H new ATOM 0 HA ASP A 4 6.686 0.551 3.900 1.00 0.00 H new ATOM 0 HB2 ASP A 4 6.642 2.744 5.250 1.00 0.00 H new ATOM 0 HB3 ASP A 4 7.234 3.551 3.812 1.00 0.00 H new HETATM 65 N DBU A 5 7.367 0.383 1.515 1.00 0.00 N HETATM 66 CA DBU A 5 7.613 0.334 0.126 1.00 0.00 C HETATM 67 CB DBU A 5 7.068 1.131 -0.886 1.00 0.00 C HETATM 68 CG DBU A 5 6.075 2.244 -0.666 1.00 0.00 C HETATM 69 C DBU A 5 8.607 -0.757 -0.197 1.00 0.00 C HETATM 70 O DBU A 5 8.265 -1.791 -0.771 1.00 0.00 O HETATM 0 HG3 DBU A 5 5.174 1.842 -0.203 1.00 0.00 H new HETATM 0 HG2 DBU A 5 6.513 2.999 -0.013 1.00 0.00 H new HETATM 0 HG1 DBU A 5 5.819 2.698 -1.623 1.00 0.00 H new HETATM 0 HB DBU A 5 7.385 0.933 -1.910 1.00 0.00 H new ATOM 76 N CYS A 6 9.859 -0.522 0.180 1.00 0.00 N ATOM 77 CA CYS A 6 10.917 -1.495 -0.069 1.00 0.00 C ATOM 78 C CYS A 6 10.788 -2.679 0.885 1.00 0.00 C ATOM 79 O CYS A 6 11.070 -2.556 2.077 1.00 0.00 O ATOM 80 CB CYS A 6 12.286 -0.836 0.113 1.00 0.00 C ATOM 81 SG CYS A 6 13.497 -1.658 -0.949 1.00 0.00 S ATOM 0 H CYS A 6 10.165 0.327 0.656 1.00 0.00 H new ATOM 0 HA CYS A 6 10.822 -1.855 -1.093 1.00 0.00 H new ATOM 0 HB2 CYS A 6 12.227 0.223 -0.136 1.00 0.00 H new ATOM 0 HB3 CYS A 6 12.597 -0.901 1.156 1.00 0.00 H new ATOM 86 N PRO A 7 10.375 -3.810 0.383 1.00 0.00 N ATOM 87 CA PRO A 7 10.218 -5.048 1.199 1.00 0.00 C ATOM 88 C PRO A 7 11.558 -5.571 1.712 1.00 0.00 C ATOM 89 O PRO A 7 12.269 -6.284 1.005 1.00 0.00 O ATOM 90 CB PRO A 7 9.579 -6.043 0.230 1.00 0.00 C ATOM 91 CG PRO A 7 9.924 -5.547 -1.135 1.00 0.00 C ATOM 92 CD PRO A 7 10.011 -4.030 -1.025 1.00 0.00 C ATOM 0 HA PRO A 7 9.620 -4.875 2.094 1.00 0.00 H new ATOM 0 HB2 PRO A 7 9.964 -7.050 0.391 1.00 0.00 H new ATOM 0 HB3 PRO A 7 8.499 -6.089 0.370 1.00 0.00 H new ATOM 0 HG2 PRO A 7 10.870 -5.968 -1.475 1.00 0.00 H new ATOM 0 HG3 PRO A 7 9.165 -5.842 -1.860 1.00 0.00 H new ATOM 0 HD2 PRO A 7 10.760 -3.620 -1.702 1.00 0.00 H new ATOM 0 HD3 PRO A 7 9.062 -3.554 -1.274 1.00 0.00 H new ATOM 100 N ALA A 8 11.895 -5.212 2.947 1.00 0.00 N ATOM 101 CA ALA A 8 13.153 -5.646 3.542 1.00 0.00 C ATOM 102 C ALA A 8 14.294 -5.522 2.535 1.00 0.00 C ATOM 103 O ALA A 8 15.327 -6.176 2.671 1.00 0.00 O ATOM 104 CB ALA A 8 13.038 -7.098 4.007 1.00 0.00 C ATOM 0 H ALA A 8 11.319 -4.626 3.551 1.00 0.00 H new ATOM 0 HA ALA A 8 13.367 -5.006 4.398 1.00 0.00 H new ATOM 0 HB1 ALA A 8 13.982 -7.414 4.450 1.00 0.00 H new ATOM 0 HB2 ALA A 8 12.243 -7.181 4.749 1.00 0.00 H new ATOM 0 HB3 ALA A 8 12.806 -7.736 3.154 1.00 0.00 H new ATOM 110 N GLY A 9 14.096 -4.678 1.528 1.00 0.00 N ATOM 111 CA GLY A 9 15.117 -4.472 0.508 1.00 0.00 C ATOM 112 C GLY A 9 16.068 -3.348 0.905 1.00 0.00 C ATOM 113 O GLY A 9 15.639 -2.224 1.173 1.00 0.00 O ATOM 0 H GLY A 9 13.246 -4.130 1.397 1.00 0.00 H new ATOM 0 HA2 GLY A 9 15.680 -5.394 0.360 1.00 0.00 H new ATOM 0 HA3 GLY A 9 14.642 -4.232 -0.443 1.00 0.00 H new ATOM 117 N GLY A 10 17.360 -3.657 0.942 1.00 0.00 N ATOM 118 CA GLY A 10 18.362 -2.666 1.316 1.00 0.00 C ATOM 119 C GLY A 10 18.392 -1.517 0.313 1.00 0.00 C ATOM 120 O GLY A 10 18.595 -0.362 0.685 1.00 0.00 O ATOM 0 H GLY A 10 17.736 -4.579 0.719 1.00 0.00 H new ATOM 0 HA2 GLY A 10 18.143 -2.279 2.311 1.00 0.00 H new ATOM 0 HA3 GLY A 10 19.344 -3.137 1.366 1.00 0.00 H new ATOM 124 N GLY A 11 18.188 -1.843 -0.958 1.00 0.00 N ATOM 125 CA GLY A 11 18.191 -0.829 -2.006 1.00 0.00 C ATOM 126 C GLY A 11 16.792 -0.261 -2.218 1.00 0.00 C ATOM 127 O GLY A 11 16.303 -0.195 -3.347 1.00 0.00 O ATOM 0 H GLY A 11 18.020 -2.794 -1.286 1.00 0.00 H new ATOM 0 HA2 GLY A 11 18.877 -0.026 -1.738 1.00 0.00 H new ATOM 0 HA3 GLY A 11 18.556 -1.263 -2.937 1.00 0.00 H new HETATM 131 N DBB A 12 16.154 0.148 -1.128 1.00 0.00 N HETATM 132 CA DBB A 12 14.810 0.712 -1.208 1.00 0.00 C HETATM 133 C DBB A 12 14.841 2.076 -1.890 1.00 0.00 C HETATM 134 O DBB A 12 14.172 3.013 -1.457 1.00 0.00 O HETATM 135 CB DBB A 12 13.892 -0.232 -1.989 1.00 0.00 C HETATM 136 CG DBB A 12 12.628 0.528 -2.387 1.00 0.00 C HETATM 0 HG3 DBB A 12 12.118 0.881 -1.491 1.00 0.00 H new HETATM 0 HG2 DBB A 12 12.897 1.381 -3.010 1.00 0.00 H new HETATM 0 HG1 DBB A 12 11.966 -0.134 -2.944 1.00 0.00 H new HETATM 0 HB3 DBB A 12 14.402 -0.606 -2.876 1.00 0.00 H new HETATM 0 HA DBB A 12 14.427 0.834 -0.195 1.00 0.00 H new HETATM 143 N DAL A 13 15.624 2.178 -2.960 1.00 0.00 N HETATM 144 CA DAL A 13 15.732 3.431 -3.698 1.00 0.00 C HETATM 145 CB DAL A 13 16.116 4.566 -2.746 1.00 0.00 C HETATM 146 C DAL A 13 14.388 3.730 -4.376 1.00 0.00 C HETATM 147 O DAL A 13 13.393 3.941 -3.681 1.00 0.00 O HETATM 0 HB2 DAL A 13 17.075 4.341 -2.279 1.00 0.00 H new HETATM 0 HA DAL A 13 16.507 3.345 -4.459 1.00 0.00 H new ATOM 152 N GLU A 14 14.358 3.740 -5.705 1.00 0.00 N ATOM 153 CA GLU A 14 13.120 4.005 -6.429 1.00 0.00 C ATOM 154 C GLU A 14 12.129 2.862 -6.233 1.00 0.00 C ATOM 155 O GLU A 14 10.932 3.017 -6.473 1.00 0.00 O ATOM 156 CB GLU A 14 13.413 4.180 -7.920 1.00 0.00 C ATOM 157 CG GLU A 14 14.202 5.472 -8.138 1.00 0.00 C ATOM 158 CD GLU A 14 13.355 6.674 -7.732 1.00 0.00 C ATOM 159 OE1 GLU A 14 12.182 6.483 -7.458 1.00 0.00 O ATOM 160 OE2 GLU A 14 13.893 7.768 -7.702 1.00 0.00 O1- ATOM 0 H GLU A 14 15.170 3.569 -6.298 1.00 0.00 H new ATOM 0 HA GLU A 14 12.681 4.922 -6.036 1.00 0.00 H new ATOM 0 HB2 GLU A 14 13.981 3.327 -8.292 1.00 0.00 H new ATOM 0 HB3 GLU A 14 12.480 4.212 -8.483 1.00 0.00 H new ATOM 0 HG2 GLU A 14 15.121 5.450 -7.553 1.00 0.00 H new ATOM 0 HG3 GLU A 14 14.493 5.558 -9.185 1.00 0.00 H new ATOM 167 N GLN A 15 12.638 1.713 -5.797 1.00 0.00 N ATOM 168 CA GLN A 15 11.788 0.550 -5.572 1.00 0.00 C ATOM 169 C GLN A 15 10.659 0.891 -4.603 1.00 0.00 C ATOM 170 O GLN A 15 9.613 0.242 -4.603 1.00 0.00 O ATOM 171 CB GLN A 15 12.620 -0.602 -5.005 1.00 0.00 C ATOM 172 CG GLN A 15 13.150 -1.462 -6.153 1.00 0.00 C ATOM 173 CD GLN A 15 14.006 -2.598 -5.602 1.00 0.00 C ATOM 174 OE1 GLN A 15 13.479 -3.638 -5.209 1.00 0.00 O ATOM 175 NE2 GLN A 15 15.303 -2.460 -5.550 1.00 0.00 N ATOM 0 H GLN A 15 13.626 1.564 -5.594 1.00 0.00 H new ATOM 0 HA GLN A 15 11.354 0.250 -6.526 1.00 0.00 H new ATOM 0 HB2 GLN A 15 13.450 -0.210 -4.417 1.00 0.00 H new ATOM 0 HB3 GLN A 15 12.012 -1.208 -4.334 1.00 0.00 H new ATOM 0 HG2 GLN A 15 12.318 -1.869 -6.728 1.00 0.00 H new ATOM 0 HG3 GLN A 15 13.739 -0.849 -6.835 1.00 0.00 H new ATOM 0 HE21 GLN A 15 15.738 -1.597 -5.876 1.00 0.00 H new ATOM 0 HE22 GLN A 15 15.882 -3.215 -5.183 1.00 0.00 H new HETATM 184 N DBB A 16 10.880 1.911 -3.782 1.00 0.00 N HETATM 185 CA DBB A 16 9.872 2.331 -2.815 1.00 0.00 C HETATM 186 C DBB A 16 10.533 2.791 -1.519 1.00 0.00 C HETATM 187 O DBB A 16 11.557 3.471 -1.541 1.00 0.00 O HETATM 188 CB DBB A 16 9.033 3.472 -3.395 1.00 0.00 C HETATM 189 CG DBB A 16 8.196 2.929 -4.551 1.00 0.00 C HETATM 0 HG3 DBB A 16 8.855 2.528 -5.321 1.00 0.00 H new HETATM 0 HG2 DBB A 16 7.541 2.138 -4.186 1.00 0.00 H new HETATM 0 HG1 DBB A 16 7.593 3.733 -4.973 1.00 0.00 H new HETATM 0 HB3 DBB A 16 8.386 3.893 -2.626 1.00 0.00 H new HETATM 0 HA DBB A 16 9.226 1.480 -2.599 1.00 0.00 H new HETATM 0 H DBB A 16 11.870 1.953 -3.538 1.00 0.00 H new ATOM 196 N GLY A 17 9.939 2.414 -0.392 1.00 0.00 N ATOM 197 CA GLY A 17 10.473 2.803 0.909 1.00 0.00 C ATOM 198 C GLY A 17 11.991 2.937 0.855 1.00 0.00 C ATOM 199 O GLY A 17 12.649 2.320 0.017 1.00 0.00 O ATOM 0 H GLY A 17 9.094 1.844 -0.352 1.00 0.00 H new ATOM 0 HA2 GLY A 17 10.031 3.750 1.220 1.00 0.00 H new ATOM 0 HA3 GLY A 17 10.196 2.061 1.657 1.00 0.00 H new HETATM 203 N DBU A 18 12.541 3.746 1.755 1.00 0.00 N HETATM 204 CA DBU A 18 13.936 3.944 1.801 1.00 0.00 C HETATM 205 CB DBU A 18 14.932 3.050 2.208 1.00 0.00 C HETATM 206 CG DBU A 18 14.680 1.646 2.700 1.00 0.00 C HETATM 207 C DBU A 18 14.290 5.335 1.331 1.00 0.00 C HETATM 208 O DBU A 18 14.880 6.132 2.061 1.00 0.00 O HETATM 0 HG3 DBU A 18 14.047 1.679 3.586 1.00 0.00 H new HETATM 0 HG2 DBU A 18 14.182 1.071 1.920 1.00 0.00 H new HETATM 0 HG1 DBU A 18 15.629 1.172 2.950 1.00 0.00 H new HETATM 0 HB DBU A 18 15.966 3.393 2.167 1.00 0.00 H new ATOM 214 N CYS A 19 13.925 5.630 0.088 1.00 0.00 N ATOM 215 CA CYS A 19 14.213 6.937 -0.493 1.00 0.00 C ATOM 216 C CYS A 19 13.009 7.474 -1.260 1.00 0.00 C ATOM 217 O CYS A 19 12.823 8.686 -1.366 1.00 0.00 O ATOM 218 CB CYS A 19 15.414 6.838 -1.435 1.00 0.00 C ATOM 219 SG CYS A 19 14.939 5.929 -2.925 1.00 0.00 S ATOM 0 H CYS A 19 13.433 4.988 -0.533 1.00 0.00 H new ATOM 0 HA CYS A 19 14.441 7.625 0.321 1.00 0.00 H new ATOM 0 HB2 CYS A 19 15.764 7.835 -1.701 1.00 0.00 H new ATOM 0 HB3 CYS A 19 16.241 6.332 -0.936 1.00 0.00 H new ATOM 224 N CYS A 20 12.198 6.569 -1.797 1.00 0.00 N ATOM 225 CA CYS A 20 11.018 6.967 -2.555 1.00 0.00 C ATOM 226 C CYS A 20 10.431 8.259 -1.993 1.00 0.00 C ATOM 227 O CYS A 20 9.738 8.184 -0.992 1.00 0.00 O ATOM 228 CB CYS A 20 9.964 5.860 -2.503 1.00 0.00 C ATOM 229 SG CYS A 20 10.140 4.790 -3.951 1.00 0.00 S ATOM 230 OXT CYS A 20 10.685 9.302 -2.571 1.00 0.00 O ATOM 0 H CYS A 20 12.335 5.561 -1.722 1.00 0.00 H new ATOM 0 HA CYS A 20 11.315 7.136 -3.590 1.00 0.00 H new ATOM 0 HB2 CYS A 20 10.080 5.276 -1.590 1.00 0.00 H new ATOM 0 HB3 CYS A 20 8.965 6.295 -2.479 1.00 0.00 H new TER 235 CYS A 20