USER MOD reduce.3.24.130724 H: found=0, std=0, add=105, 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 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+ 178:sc= 0 (180deg=-0.00926) USER MOD Single : A 15 GLN : amide:sc= 0 K(o=0,f=-1.3!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 7.153 4.584 7.543 1.00 0.00 N ATOM 2 CA GLY A 1 8.166 5.417 6.833 1.00 0.00 C ATOM 3 C GLY A 1 9.262 4.518 6.270 1.00 0.00 C ATOM 4 O GLY A 1 9.216 4.116 5.107 1.00 0.00 O ATOM 0 H1 GLY A 1 6.424 5.201 7.956 1.00 0.00 H new ATOM 0 H2 GLY A 1 6.710 3.927 6.869 1.00 0.00 H new ATOM 0 H3 GLY A 1 7.617 4.043 8.300 1.00 0.00 H new ATOM 0 HA2 GLY A 1 7.691 5.977 6.027 1.00 0.00 H new ATOM 0 HA3 GLY A 1 8.597 6.147 7.518 1.00 0.00 H new ATOM 10 N ARG A 2 10.249 4.204 7.103 1.00 0.00 N ATOM 11 CA ARG A 2 11.353 3.353 6.679 1.00 0.00 C ATOM 12 C ARG A 2 10.866 1.931 6.424 1.00 0.00 C ATOM 13 O ARG A 2 9.900 1.476 7.037 1.00 0.00 O ATOM 14 CB ARG A 2 12.443 3.334 7.751 1.00 0.00 C ATOM 15 CG ARG A 2 13.018 4.742 7.920 1.00 0.00 C ATOM 16 CD ARG A 2 13.763 5.148 6.648 1.00 0.00 C ATOM 17 NE ARG A 2 14.238 6.522 6.756 1.00 0.00 N ATOM 18 CZ ARG A 2 14.628 7.201 5.682 1.00 0.00 C ATOM 19 NH1 ARG A 2 14.592 6.636 4.505 1.00 0.00 N1+ ATOM 20 NH2 ARG A 2 15.051 8.429 5.804 1.00 0.00 N ATOM 0 H ARG A 2 10.306 4.524 8.070 1.00 0.00 H new ATOM 0 HA ARG A 2 11.762 3.758 5.753 1.00 0.00 H new ATOM 0 HB2 ARG A 2 12.031 2.982 8.697 1.00 0.00 H new ATOM 0 HB3 ARG A 2 13.233 2.638 7.469 1.00 0.00 H new ATOM 0 HG2 ARG A 2 12.216 5.451 8.126 1.00 0.00 H new ATOM 0 HG3 ARG A 2 13.695 4.769 8.774 1.00 0.00 H new ATOM 0 HD2 ARG A 2 14.606 4.477 6.482 1.00 0.00 H new ATOM 0 HD3 ARG A 2 13.104 5.051 5.786 1.00 0.00 H new ATOM 0 HE ARG A 2 14.272 6.970 7.672 1.00 0.00 H new ATOM 0 HH11 ARG A 2 14.265 5.675 4.411 1.00 0.00 H new ATOM 0 HH12 ARG A 2 14.891 7.156 3.680 1.00 0.00 H new ATOM 0 HH21 ARG A 2 15.083 8.869 6.724 1.00 0.00 H new ATOM 0 HH22 ARG A 2 15.350 8.950 4.979 1.00 0.00 H new ATOM 34 N ILE A 3 11.537 1.234 5.513 1.00 0.00 N ATOM 35 CA ILE A 3 11.164 -0.135 5.183 1.00 0.00 C ATOM 36 C ILE A 3 9.741 -0.183 4.630 1.00 0.00 C ATOM 37 O ILE A 3 9.215 -1.256 4.339 1.00 0.00 O ATOM 38 CB ILE A 3 11.259 -1.017 6.428 1.00 0.00 C ATOM 39 CG1 ILE A 3 12.545 -0.686 7.187 1.00 0.00 C ATOM 40 CG2 ILE A 3 11.281 -2.489 6.010 1.00 0.00 C ATOM 41 CD1 ILE A 3 12.195 -0.016 8.517 1.00 0.00 C ATOM 0 H ILE A 3 12.338 1.593 4.993 1.00 0.00 H new ATOM 0 HA ILE A 3 11.851 -0.506 4.423 1.00 0.00 H new ATOM 0 HB ILE A 3 10.398 -0.834 7.070 1.00 0.00 H new ATOM 0 HG12 ILE A 3 13.119 -1.595 7.366 1.00 0.00 H new ATOM 0 HG13 ILE A 3 13.173 -0.025 6.589 1.00 0.00 H new ATOM 0 HG21 ILE A 3 11.349 -3.118 6.897 1.00 0.00 H new ATOM 0 HG22 ILE A 3 10.367 -2.726 5.466 1.00 0.00 H new ATOM 0 HG23 ILE A 3 12.143 -2.672 5.369 1.00 0.00 H new ATOM 0 HD11 ILE A 3 13.111 0.220 9.058 1.00 0.00 H new ATOM 0 HD12 ILE A 3 11.639 0.902 8.327 1.00 0.00 H new ATOM 0 HD13 ILE A 3 11.584 -0.692 9.115 1.00 0.00 H new ATOM 53 N ASP A 4 9.127 0.988 4.490 1.00 0.00 N ATOM 54 CA ASP A 4 7.765 1.066 3.973 1.00 0.00 C ATOM 55 C ASP A 4 7.776 1.320 2.470 1.00 0.00 C ATOM 56 O ASP A 4 8.151 2.401 2.015 1.00 0.00 O ATOM 57 CB ASP A 4 7.005 2.191 4.677 1.00 0.00 C ATOM 58 CG ASP A 4 5.514 2.079 4.380 1.00 0.00 C ATOM 59 OD1 ASP A 4 5.175 1.523 3.347 1.00 0.00 O ATOM 60 OD2 ASP A 4 4.730 2.549 5.189 1.00 0.00 O1- ATOM 0 H ASP A 4 9.546 1.888 4.725 1.00 0.00 H new ATOM 0 HA ASP A 4 7.268 0.115 4.165 1.00 0.00 H new ATOM 0 HB2 ASP A 4 7.175 2.138 5.752 1.00 0.00 H new ATOM 0 HB3 ASP A 4 7.379 3.159 4.342 1.00 0.00 H new HETATM 65 N DBU A 5 7.365 0.314 1.703 1.00 0.00 N HETATM 66 CA DBU A 5 7.332 0.434 0.299 1.00 0.00 C HETATM 67 CB DBU A 5 6.638 1.368 -0.483 1.00 0.00 C HETATM 68 CG DBU A 5 5.758 2.465 0.064 1.00 0.00 C HETATM 69 C DBU A 5 8.189 -0.627 -0.346 1.00 0.00 C HETATM 70 O DBU A 5 7.783 -1.296 -1.297 1.00 0.00 O HETATM 0 HG3 DBU A 5 4.946 2.025 0.643 1.00 0.00 H new HETATM 0 HG2 DBU A 5 6.348 3.119 0.705 1.00 0.00 H new HETATM 0 HG1 DBU A 5 5.343 3.044 -0.761 1.00 0.00 H new HETATM 0 HB DBU A 5 6.742 1.296 -1.566 1.00 0.00 H new ATOM 76 N CYS A 6 9.399 -0.786 0.182 1.00 0.00 N ATOM 77 CA CYS A 6 10.328 -1.778 -0.347 1.00 0.00 C ATOM 78 C CYS A 6 10.968 -2.564 0.790 1.00 0.00 C ATOM 79 O CYS A 6 12.184 -2.541 0.974 1.00 0.00 O ATOM 80 CB CYS A 6 11.414 -1.087 -1.172 1.00 0.00 C ATOM 81 SG CYS A 6 12.581 -0.258 -0.072 1.00 0.00 S ATOM 0 H CYS A 6 9.757 -0.245 0.969 1.00 0.00 H new ATOM 0 HA CYS A 6 9.775 -2.468 -0.985 1.00 0.00 H new ATOM 0 HB2 CYS A 6 11.937 -1.819 -1.788 1.00 0.00 H new ATOM 0 HB3 CYS A 6 10.963 -0.363 -1.851 1.00 0.00 H new ATOM 86 N PRO A 7 10.165 -3.254 1.551 1.00 0.00 N ATOM 87 CA PRO A 7 10.646 -4.071 2.704 1.00 0.00 C ATOM 88 C PRO A 7 11.626 -5.156 2.267 1.00 0.00 C ATOM 89 O PRO A 7 11.478 -5.746 1.199 1.00 0.00 O ATOM 90 CB PRO A 7 9.365 -4.692 3.273 1.00 0.00 C ATOM 91 CG PRO A 7 8.246 -3.848 2.755 1.00 0.00 C ATOM 92 CD PRO A 7 8.708 -3.328 1.398 1.00 0.00 C ATOM 0 HA PRO A 7 11.191 -3.469 3.431 1.00 0.00 H new ATOM 0 HB2 PRO A 7 9.256 -5.728 2.952 1.00 0.00 H new ATOM 0 HB3 PRO A 7 9.381 -4.696 4.363 1.00 0.00 H new ATOM 0 HG2 PRO A 7 7.330 -4.430 2.659 1.00 0.00 H new ATOM 0 HG3 PRO A 7 8.030 -3.025 3.436 1.00 0.00 H new ATOM 0 HD2 PRO A 7 8.421 -4.000 0.589 1.00 0.00 H new ATOM 0 HD3 PRO A 7 8.276 -2.353 1.171 1.00 0.00 H new ATOM 100 N ALA A 8 12.632 -5.406 3.102 1.00 0.00 N ATOM 101 CA ALA A 8 13.636 -6.416 2.790 1.00 0.00 C ATOM 102 C ALA A 8 14.488 -5.975 1.602 1.00 0.00 C ATOM 103 O ALA A 8 15.465 -6.636 1.250 1.00 0.00 O ATOM 104 CB ALA A 8 12.956 -7.746 2.465 1.00 0.00 C ATOM 0 H ALA A 8 12.772 -4.927 3.992 1.00 0.00 H new ATOM 0 HA ALA A 8 14.281 -6.541 3.660 1.00 0.00 H new ATOM 0 HB1 ALA A 8 13.713 -8.495 2.233 1.00 0.00 H new ATOM 0 HB2 ALA A 8 12.371 -8.075 3.324 1.00 0.00 H new ATOM 0 HB3 ALA A 8 12.298 -7.618 1.606 1.00 0.00 H new ATOM 110 N GLY A 9 14.113 -4.853 0.991 1.00 0.00 N ATOM 111 CA GLY A 9 14.853 -4.334 -0.154 1.00 0.00 C ATOM 112 C GLY A 9 15.975 -3.410 0.298 1.00 0.00 C ATOM 113 O GLY A 9 15.866 -2.189 0.190 1.00 0.00 O ATOM 0 H GLY A 9 13.308 -4.291 1.268 1.00 0.00 H new ATOM 0 HA2 GLY A 9 15.268 -5.162 -0.730 1.00 0.00 H new ATOM 0 HA3 GLY A 9 14.176 -3.794 -0.815 1.00 0.00 H new ATOM 117 N GLY A 10 17.056 -4.000 0.800 1.00 0.00 N ATOM 118 CA GLY A 10 18.198 -3.217 1.261 1.00 0.00 C ATOM 119 C GLY A 10 18.336 -1.932 0.452 1.00 0.00 C ATOM 120 O GLY A 10 18.754 -0.900 0.976 1.00 0.00 O ATOM 0 H GLY A 10 17.165 -5.009 0.898 1.00 0.00 H new ATOM 0 HA2 GLY A 10 18.077 -2.976 2.317 1.00 0.00 H new ATOM 0 HA3 GLY A 10 19.110 -3.808 1.172 1.00 0.00 H new ATOM 124 N GLY A 11 17.973 -2.001 -0.824 1.00 0.00 N ATOM 125 CA GLY A 11 18.053 -0.835 -1.694 1.00 0.00 C ATOM 126 C GLY A 11 16.694 -0.158 -1.816 1.00 0.00 C ATOM 127 O GLY A 11 16.114 -0.105 -2.900 1.00 0.00 O ATOM 0 H GLY A 11 17.623 -2.846 -1.276 1.00 0.00 H new ATOM 0 HA2 GLY A 11 18.782 -0.129 -1.297 1.00 0.00 H new ATOM 0 HA3 GLY A 11 18.405 -1.135 -2.681 1.00 0.00 H new HETATM 131 N DBB A 12 16.191 0.357 -0.697 1.00 0.00 N HETATM 132 CA DBB A 12 14.899 1.034 -0.691 1.00 0.00 C HETATM 133 C DBB A 12 14.990 2.359 -1.453 1.00 0.00 C HETATM 134 O DBB A 12 14.445 3.375 -1.027 1.00 0.00 O HETATM 135 CB DBB A 12 13.832 0.130 -1.323 1.00 0.00 C HETATM 136 CG DBB A 12 13.211 0.847 -2.525 1.00 0.00 C HETATM 0 HG3 DBB A 12 12.752 1.779 -2.195 1.00 0.00 H new HETATM 0 HG2 DBB A 12 13.987 1.065 -3.259 1.00 0.00 H new HETATM 0 HG1 DBB A 12 12.452 0.208 -2.977 1.00 0.00 H new HETATM 0 HB3 DBB A 12 14.278 -0.813 -1.638 1.00 0.00 H new HETATM 0 HA DBB A 12 14.617 1.246 0.340 1.00 0.00 H new HETATM 143 N DAL A 13 15.662 2.327 -2.596 1.00 0.00 N HETATM 144 CA DAL A 13 15.795 3.512 -3.422 1.00 0.00 C HETATM 145 CB DAL A 13 16.132 4.720 -2.544 1.00 0.00 C HETATM 146 C DAL A 13 14.489 3.757 -4.196 1.00 0.00 C HETATM 147 O DAL A 13 13.410 3.412 -3.708 1.00 0.00 O HETATM 0 HB2 DAL A 13 17.071 4.539 -2.020 1.00 0.00 H new HETATM 0 HA DAL A 13 16.603 3.365 -4.139 1.00 0.00 H new HETATM 0 H2 DAL A 13 15.438 1.429 -3.025 1.00 0.00 H new ATOM 152 N GLU A 14 14.578 4.343 -5.395 1.00 0.00 N ATOM 153 CA GLU A 14 13.390 4.607 -6.193 1.00 0.00 C ATOM 154 C GLU A 14 12.568 3.333 -6.366 1.00 0.00 C ATOM 155 O GLU A 14 11.457 3.367 -6.892 1.00 0.00 O ATOM 156 CB GLU A 14 13.796 5.148 -7.564 1.00 0.00 C ATOM 157 CG GLU A 14 12.541 5.505 -8.365 1.00 0.00 C ATOM 158 CD GLU A 14 11.828 6.685 -7.712 1.00 0.00 C ATOM 159 OE1 GLU A 14 12.384 7.247 -6.782 1.00 0.00 O ATOM 160 OE2 GLU A 14 10.737 7.009 -8.152 1.00 0.00 O1- ATOM 0 H GLU A 14 15.454 4.639 -5.825 1.00 0.00 H new ATOM 0 HA GLU A 14 12.782 5.349 -5.676 1.00 0.00 H new ATOM 0 HB2 GLU A 14 14.428 6.028 -7.447 1.00 0.00 H new ATOM 0 HB3 GLU A 14 14.383 4.403 -8.101 1.00 0.00 H new ATOM 0 HG2 GLU A 14 12.812 5.755 -9.391 1.00 0.00 H new ATOM 0 HG3 GLU A 14 11.872 4.646 -8.412 1.00 0.00 H new ATOM 167 N GLN A 15 13.123 2.209 -5.925 1.00 0.00 N ATOM 168 CA GLN A 15 12.432 0.930 -6.033 1.00 0.00 C ATOM 169 C GLN A 15 11.214 0.900 -5.116 1.00 0.00 C ATOM 170 O GLN A 15 10.268 0.146 -5.349 1.00 0.00 O ATOM 171 CB GLN A 15 13.380 -0.213 -5.661 1.00 0.00 C ATOM 172 CG GLN A 15 14.435 -0.375 -6.755 1.00 0.00 C ATOM 173 CD GLN A 15 15.424 -1.469 -6.365 1.00 0.00 C ATOM 174 OE1 GLN A 15 15.255 -2.123 -5.337 1.00 0.00 O ATOM 175 NE2 GLN A 15 16.453 -1.709 -7.132 1.00 0.00 N ATOM 0 H GLN A 15 14.045 2.158 -5.491 1.00 0.00 H new ATOM 0 HA GLN A 15 12.101 0.805 -7.064 1.00 0.00 H new ATOM 0 HB2 GLN A 15 13.861 -0.005 -4.705 1.00 0.00 H new ATOM 0 HB3 GLN A 15 12.820 -1.140 -5.541 1.00 0.00 H new ATOM 0 HG2 GLN A 15 13.955 -0.627 -7.701 1.00 0.00 H new ATOM 0 HG3 GLN A 15 14.962 0.567 -6.906 1.00 0.00 H new ATOM 0 HE21 GLN A 15 16.592 -1.166 -7.984 1.00 0.00 H new ATOM 0 HE22 GLN A 15 17.118 -2.440 -6.879 1.00 0.00 H new HETATM 184 N DBB A 16 11.244 1.723 -4.073 1.00 0.00 N HETATM 185 CA DBB A 16 10.135 1.781 -3.127 1.00 0.00 C HETATM 186 C DBB A 16 10.614 2.306 -1.776 1.00 0.00 C HETATM 187 O DBB A 16 11.413 3.239 -1.706 1.00 0.00 O HETATM 188 CB DBB A 16 9.023 2.689 -3.669 1.00 0.00 C HETATM 189 CG DBB A 16 9.169 2.799 -5.186 1.00 0.00 C HETATM 0 HG3 DBB A 16 10.143 3.225 -5.428 1.00 0.00 H new HETATM 0 HG2 DBB A 16 9.085 1.808 -5.632 1.00 0.00 H new HETATM 0 HG1 DBB A 16 8.383 3.442 -5.581 1.00 0.00 H new HETATM 0 HB3 DBB A 16 8.045 2.281 -3.413 1.00 0.00 H new HETATM 0 HA DBB A 16 9.742 0.773 -2.996 1.00 0.00 H new HETATM 0 H DBB A 16 12.178 2.014 -3.783 1.00 0.00 H new ATOM 196 N GLY A 17 10.114 1.708 -0.706 1.00 0.00 N ATOM 197 CA GLY A 17 10.493 2.122 0.640 1.00 0.00 C ATOM 198 C GLY A 17 11.961 2.529 0.692 1.00 0.00 C ATOM 199 O GLY A 17 12.724 2.250 -0.227 1.00 0.00 O ATOM 0 H GLY A 17 9.447 0.937 -0.741 1.00 0.00 H new ATOM 0 HA2 GLY A 17 9.869 2.957 0.957 1.00 0.00 H new ATOM 0 HA3 GLY A 17 10.313 1.306 1.340 1.00 0.00 H new HETATM 203 N DBU A 18 12.350 3.193 1.773 1.00 0.00 N HETATM 204 CA DBU A 18 13.686 3.618 1.923 1.00 0.00 C HETATM 205 CB DBU A 18 14.784 2.893 2.407 1.00 0.00 C HETATM 206 CG DBU A 18 14.733 1.459 2.873 1.00 0.00 C HETATM 207 C DBU A 18 13.842 5.052 1.478 1.00 0.00 C HETATM 208 O DBU A 18 14.176 5.938 2.266 1.00 0.00 O HETATM 0 HG3 DBU A 18 14.036 1.372 3.706 1.00 0.00 H new HETATM 0 HG2 DBU A 18 14.401 0.822 2.053 1.00 0.00 H new HETATM 0 HG1 DBU A 18 15.726 1.146 3.197 1.00 0.00 H new HETATM 0 HB DBU A 18 15.746 3.403 2.450 1.00 0.00 H new ATOM 214 N CYS A 19 13.602 5.284 0.191 1.00 0.00 N ATOM 215 CA CYS A 19 13.725 6.626 -0.368 1.00 0.00 C ATOM 216 C CYS A 19 12.565 6.938 -1.312 1.00 0.00 C ATOM 217 O CYS A 19 11.994 8.028 -1.265 1.00 0.00 O ATOM 218 CB CYS A 19 15.048 6.755 -1.125 1.00 0.00 C ATOM 219 SG CYS A 19 14.882 6.015 -2.763 1.00 0.00 S ATOM 0 H CYS A 19 13.324 4.567 -0.479 1.00 0.00 H new ATOM 0 HA CYS A 19 13.701 7.339 0.456 1.00 0.00 H new ATOM 0 HB2 CYS A 19 15.326 7.805 -1.216 1.00 0.00 H new ATOM 0 HB3 CYS A 19 15.846 6.261 -0.571 1.00 0.00 H new ATOM 224 N CYS A 20 12.225 5.983 -2.173 1.00 0.00 N ATOM 225 CA CYS A 20 11.136 6.181 -3.124 1.00 0.00 C ATOM 226 C CYS A 20 9.955 6.873 -2.450 1.00 0.00 C ATOM 227 O CYS A 20 9.967 6.973 -1.233 1.00 0.00 O ATOM 228 CB CYS A 20 10.687 4.833 -3.693 1.00 0.00 C ATOM 229 SG CYS A 20 9.153 4.310 -2.885 1.00 0.00 S ATOM 230 OXT CYS A 20 9.052 7.286 -3.158 1.00 0.00 O ATOM 0 H CYS A 20 12.683 5.073 -2.232 1.00 0.00 H new ATOM 0 HA CYS A 20 11.497 6.814 -3.935 1.00 0.00 H new ATOM 0 HB2 CYS A 20 10.533 4.915 -4.769 1.00 0.00 H new ATOM 0 HB3 CYS A 20 11.464 4.085 -3.538 1.00 0.00 H new TER 235 CYS A 20