USER MOD reduce.3.24.130724 H: found=0, std=0, add=113, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 113 hydrogens (0 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 Single : A 7 CYS SG : rot 180:sc= 0 USER MOD Single : A 15 HIS : no HD1:sc=-0.00932 X(o=-0.0093,f=-0.0093) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 162:sc= -0.0523 (180deg=-0.408) USER MOD Single : A 21 MET CE :methyl -127:sc= -4.53! (180deg=-6.48!) USER MOD ----------------------------------------------------------------- ATOM 81 N ILE A 6 -8.185 1.914 2.989 1.00 0.00 N ATOM 82 CA ILE A 6 -7.644 3.202 3.404 1.00 0.00 C ATOM 83 C ILE A 6 -6.611 3.705 2.402 1.00 0.00 C ATOM 84 O ILE A 6 -6.537 4.902 2.119 1.00 0.00 O ATOM 85 CB ILE A 6 -7.007 3.123 4.806 1.00 0.00 C ATOM 86 CG1 ILE A 6 -5.946 2.019 4.853 1.00 0.00 C ATOM 87 CG2 ILE A 6 -8.081 2.885 5.858 1.00 0.00 C ATOM 88 CD1 ILE A 6 -5.247 1.902 6.192 1.00 0.00 C ATOM 0 HA ILE A 6 -8.478 3.903 3.442 1.00 0.00 H new ATOM 0 HB ILE A 6 -6.517 4.073 5.021 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -6.416 1.065 4.614 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -5.202 2.210 4.080 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -7.619 2.831 6.844 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -8.798 3.705 5.838 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -8.596 1.948 5.647 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -4.510 1.100 6.149 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -4.747 2.842 6.425 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -5.980 1.680 6.967 1.00 0.00 H new ATOM 100 N CYS A 7 -5.817 2.779 1.870 1.00 0.00 N ATOM 101 CA CYS A 7 -4.785 3.114 0.896 1.00 0.00 C ATOM 102 C CYS A 7 -3.820 4.160 1.443 1.00 0.00 C ATOM 103 O CYS A 7 -3.405 5.070 0.724 1.00 0.00 O ATOM 104 CB CYS A 7 -5.416 3.614 -0.405 1.00 0.00 C ATOM 105 SG CYS A 7 -6.275 2.325 -1.365 1.00 0.00 S ATOM 0 H CYS A 7 -5.870 1.787 2.099 1.00 0.00 H new ATOM 0 HA CYS A 7 -4.219 2.205 0.691 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -6.124 4.408 -0.170 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -4.637 4.055 -1.027 1.00 0.00 H new ATOM 0 HG CYS A 7 -6.775 2.849 -2.444 1.00 0.00 H new ATOM 110 N ILE A 8 -3.454 4.021 2.713 1.00 0.00 N ATOM 111 CA ILE A 8 -2.523 4.955 3.334 1.00 0.00 C ATOM 112 C ILE A 8 -1.171 4.906 2.627 1.00 0.00 C ATOM 113 O ILE A 8 -0.591 3.835 2.456 1.00 0.00 O ATOM 114 CB ILE A 8 -2.327 4.653 4.834 1.00 0.00 C ATOM 115 CG1 ILE A 8 -1.868 3.205 5.036 1.00 0.00 C ATOM 116 CG2 ILE A 8 -3.618 4.920 5.597 1.00 0.00 C ATOM 117 CD1 ILE A 8 -1.552 2.861 6.476 1.00 0.00 C ATOM 0 H ILE A 8 -3.785 3.277 3.328 1.00 0.00 H new ATOM 0 HA ILE A 8 -2.952 5.952 3.238 1.00 0.00 H new ATOM 0 HB ILE A 8 -1.552 5.312 5.224 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -2.646 2.533 4.674 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -0.982 3.026 4.426 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -3.467 4.703 6.655 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -3.901 5.966 5.478 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -4.411 4.282 5.205 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -1.234 1.820 6.540 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -0.752 3.508 6.837 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -2.442 3.007 7.089 1.00 0.00 H new ATOM 129 N PHE A 9 -0.678 6.068 2.209 1.00 0.00 N ATOM 130 CA PHE A 9 0.600 6.146 1.508 1.00 0.00 C ATOM 131 C PHE A 9 1.712 5.503 2.331 1.00 0.00 C ATOM 132 O PHE A 9 1.776 5.677 3.548 1.00 0.00 O ATOM 133 CB PHE A 9 0.949 7.604 1.197 1.00 0.00 C ATOM 134 CG PHE A 9 2.133 7.761 0.284 1.00 0.00 C ATOM 135 CD1 PHE A 9 2.246 6.994 -0.866 1.00 0.00 C ATOM 136 CD2 PHE A 9 3.130 8.679 0.572 1.00 0.00 C ATOM 137 CE1 PHE A 9 3.330 7.139 -1.710 1.00 0.00 C ATOM 138 CE2 PHE A 9 4.217 8.829 -0.269 1.00 0.00 C ATOM 139 CZ PHE A 9 4.317 8.058 -1.411 1.00 0.00 C ATOM 0 H PHE A 9 -1.142 6.966 2.343 1.00 0.00 H new ATOM 0 HA PHE A 9 0.507 5.598 0.570 1.00 0.00 H new ATOM 0 HB2 PHE A 9 0.084 8.086 0.742 1.00 0.00 H new ATOM 0 HB3 PHE A 9 1.150 8.127 2.132 1.00 0.00 H new ATOM 0 HD1 PHE A 9 1.477 6.274 -1.105 1.00 0.00 H new ATOM 0 HD2 PHE A 9 3.057 9.284 1.464 1.00 0.00 H new ATOM 0 HE1 PHE A 9 3.406 6.535 -2.602 1.00 0.00 H new ATOM 0 HE2 PHE A 9 4.987 9.548 -0.033 1.00 0.00 H new ATOM 0 HZ PHE A 9 5.166 8.174 -2.069 1.00 0.00 H new ATOM 149 N CYS A 10 2.582 4.751 1.660 1.00 0.00 N ATOM 150 CA CYS A 10 3.686 4.075 2.334 1.00 0.00 C ATOM 151 C CYS A 10 4.800 3.734 1.347 1.00 0.00 C ATOM 152 O CYS A 10 4.647 2.857 0.500 1.00 0.00 O ATOM 153 CB CYS A 10 3.177 2.793 2.999 1.00 0.00 C ATOM 154 SG CYS A 10 2.486 1.583 1.822 1.00 0.00 S ATOM 0 H CYS A 10 2.543 4.595 0.653 1.00 0.00 H new ATOM 0 HA CYS A 10 4.090 4.747 3.092 1.00 0.00 H new ATOM 0 HB2 CYS A 10 3.997 2.327 3.546 1.00 0.00 H new ATOM 0 HB3 CYS A 10 2.412 3.053 3.731 1.00 0.00 H new ATOM 159 N CYS A 11 5.926 4.427 1.460 1.00 0.00 N ATOM 160 CA CYS A 11 7.051 4.179 0.568 1.00 0.00 C ATOM 161 C CYS A 11 7.779 2.891 0.933 1.00 0.00 C ATOM 162 O CYS A 11 8.227 2.719 2.067 1.00 0.00 O ATOM 163 CB CYS A 11 8.028 5.356 0.586 1.00 0.00 C ATOM 164 SG CYS A 11 7.476 6.795 -0.384 1.00 0.00 S ATOM 0 H CYS A 11 6.084 5.158 2.153 1.00 0.00 H new ATOM 0 HA CYS A 11 6.649 4.069 -0.439 1.00 0.00 H new ATOM 0 HB2 CYS A 11 8.187 5.667 1.619 1.00 0.00 H new ATOM 0 HB3 CYS A 11 8.991 5.021 0.202 1.00 0.00 H new ATOM 169 N GLY A 12 7.908 1.997 -0.044 1.00 0.00 N ATOM 170 CA GLY A 12 8.602 0.743 0.184 1.00 0.00 C ATOM 171 C GLY A 12 10.060 0.980 0.511 1.00 0.00 C ATOM 172 O GLY A 12 10.886 1.131 -0.398 1.00 0.00 O ATOM 0 H GLY A 12 7.544 2.119 -0.989 1.00 0.00 H new ATOM 0 HA2 GLY A 12 8.125 0.203 1.002 1.00 0.00 H new ATOM 0 HA3 GLY A 12 8.522 0.113 -0.702 1.00 0.00 H new ATOM 176 N CYS A 13 10.344 1.050 1.814 1.00 0.00 N ATOM 177 CA CYS A 13 11.686 1.318 2.340 1.00 0.00 C ATOM 178 C CYS A 13 12.664 0.190 2.151 1.00 0.00 C ATOM 179 O CYS A 13 13.831 0.400 1.818 1.00 0.00 O ATOM 180 CB CYS A 13 11.621 1.530 3.862 1.00 0.00 C ATOM 181 SG CYS A 13 11.286 -0.008 4.836 1.00 0.00 S ATOM 0 H CYS A 13 9.641 0.921 2.542 1.00 0.00 H new ATOM 0 HA CYS A 13 12.025 2.192 1.784 1.00 0.00 H new ATOM 0 HB2 CYS A 13 12.565 1.959 4.197 1.00 0.00 H new ATOM 0 HB3 CYS A 13 10.843 2.261 4.082 1.00 0.00 H new ATOM 186 N CYS A 14 12.219 -0.979 2.538 1.00 0.00 N ATOM 187 CA CYS A 14 13.085 -2.116 2.597 1.00 0.00 C ATOM 188 C CYS A 14 12.646 -3.274 1.710 1.00 0.00 C ATOM 189 O CYS A 14 13.419 -3.719 0.861 1.00 0.00 O ATOM 190 CB CYS A 14 13.115 -2.472 4.072 1.00 0.00 C ATOM 191 SG CYS A 14 13.120 -0.964 5.139 1.00 0.00 S ATOM 0 H CYS A 14 11.255 -1.163 2.817 1.00 0.00 H new ATOM 0 HA CYS A 14 14.075 -1.889 2.202 1.00 0.00 H new ATOM 0 HB2 CYS A 14 12.249 -3.087 4.316 1.00 0.00 H new ATOM 0 HB3 CYS A 14 14.001 -3.071 4.284 1.00 0.00 H new ATOM 196 N HIS A 15 11.416 -3.753 1.877 1.00 0.00 N ATOM 197 CA HIS A 15 10.932 -4.842 1.035 1.00 0.00 C ATOM 198 C HIS A 15 11.064 -4.408 -0.417 1.00 0.00 C ATOM 199 O HIS A 15 12.082 -4.661 -1.062 1.00 0.00 O ATOM 200 CB HIS A 15 9.478 -5.180 1.369 1.00 0.00 C ATOM 201 CG HIS A 15 9.276 -5.596 2.793 1.00 0.00 C ATOM 202 ND1 HIS A 15 9.915 -6.681 3.356 1.00 0.00 N ATOM 203 CD2 HIS A 15 8.503 -5.068 3.771 1.00 0.00 C ATOM 204 CE1 HIS A 15 9.542 -6.803 4.618 1.00 0.00 C ATOM 205 NE2 HIS A 15 8.687 -5.836 4.895 1.00 0.00 N ATOM 0 H HIS A 15 10.750 -3.414 2.571 1.00 0.00 H new ATOM 0 HA HIS A 15 11.522 -5.741 1.211 1.00 0.00 H new ATOM 0 HB2 HIS A 15 8.854 -4.311 1.160 1.00 0.00 H new ATOM 0 HB3 HIS A 15 9.139 -5.981 0.713 1.00 0.00 H new ATOM 0 HD2 HIS A 15 7.861 -4.204 3.684 1.00 0.00 H new ATOM 0 HE1 HIS A 15 9.879 -7.564 5.306 1.00 0.00 H new ATOM 0 HE2 HIS A 15 8.236 -5.684 5.797 1.00 0.00 H new ATOM 214 N ARG A 16 10.062 -3.692 -0.905 1.00 0.00 N ATOM 215 CA ARG A 16 10.107 -3.150 -2.251 1.00 0.00 C ATOM 216 C ARG A 16 10.701 -1.754 -2.189 1.00 0.00 C ATOM 217 O ARG A 16 10.147 -0.893 -1.524 1.00 0.00 O ATOM 218 CB ARG A 16 8.707 -3.083 -2.868 1.00 0.00 C ATOM 219 CG ARG A 16 8.234 -4.393 -3.470 1.00 0.00 C ATOM 220 CD ARG A 16 8.119 -5.489 -2.425 1.00 0.00 C ATOM 221 NE ARG A 16 7.736 -6.768 -3.018 1.00 0.00 N ATOM 222 CZ ARG A 16 6.551 -7.001 -3.575 1.00 0.00 C ATOM 223 NH1 ARG A 16 5.625 -6.053 -3.598 1.00 0.00 N ATOM 224 NH2 ARG A 16 6.292 -8.188 -4.108 1.00 0.00 N ATOM 0 H ARG A 16 9.210 -3.474 -0.388 1.00 0.00 H new ATOM 0 HA ARG A 16 10.719 -3.801 -2.875 1.00 0.00 H new ATOM 0 HB2 ARG A 16 7.998 -2.770 -2.101 1.00 0.00 H new ATOM 0 HB3 ARG A 16 8.699 -2.315 -3.642 1.00 0.00 H new ATOM 0 HG2 ARG A 16 7.266 -4.244 -3.948 1.00 0.00 H new ATOM 0 HG3 ARG A 16 8.929 -4.706 -4.249 1.00 0.00 H new ATOM 0 HD2 ARG A 16 9.072 -5.599 -1.908 1.00 0.00 H new ATOM 0 HD3 ARG A 16 7.382 -5.201 -1.676 1.00 0.00 H new ATOM 0 HE ARG A 16 8.417 -7.527 -3.004 1.00 0.00 H new ATOM 0 HH11 ARG A 16 5.820 -5.140 -3.187 1.00 0.00 H new ATOM 0 HH12 ARG A 16 4.718 -6.237 -4.026 1.00 0.00 H new ATOM 0 HH21 ARG A 16 7.001 -8.921 -4.090 1.00 0.00 H new ATOM 0 HH22 ARG A 16 5.384 -8.368 -4.535 1.00 0.00 H new ATOM 238 N SER A 17 11.818 -1.526 -2.871 1.00 0.00 N ATOM 239 CA SER A 17 12.450 -0.206 -2.866 1.00 0.00 C ATOM 240 C SER A 17 11.658 0.751 -3.751 1.00 0.00 C ATOM 241 O SER A 17 12.208 1.374 -4.660 1.00 0.00 O ATOM 242 CB SER A 17 13.897 -0.303 -3.355 1.00 0.00 C ATOM 243 OG SER A 17 14.664 -1.146 -2.514 1.00 0.00 O ATOM 0 H SER A 17 12.303 -2.228 -3.430 1.00 0.00 H new ATOM 0 HA SER A 17 12.456 0.176 -1.845 1.00 0.00 H new ATOM 0 HB2 SER A 17 13.915 -0.688 -4.375 1.00 0.00 H new ATOM 0 HB3 SER A 17 14.342 0.691 -3.382 1.00 0.00 H new ATOM 0 HG SER A 17 15.584 -1.193 -2.849 1.00 0.00 H new ATOM 249 N LYS A 18 10.355 0.840 -3.495 1.00 0.00 N ATOM 250 CA LYS A 18 9.479 1.698 -4.289 1.00 0.00 C ATOM 251 C LYS A 18 8.296 2.217 -3.475 1.00 0.00 C ATOM 252 O LYS A 18 7.693 1.473 -2.703 1.00 0.00 O ATOM 253 CB LYS A 18 8.973 0.926 -5.512 1.00 0.00 C ATOM 254 CG LYS A 18 8.141 -0.299 -5.159 1.00 0.00 C ATOM 255 CD LYS A 18 7.855 -1.156 -6.383 1.00 0.00 C ATOM 256 CE LYS A 18 6.898 -2.294 -6.059 1.00 0.00 C ATOM 257 NZ LYS A 18 5.575 -1.793 -5.594 1.00 0.00 N ATOM 0 H LYS A 18 9.884 0.331 -2.747 1.00 0.00 H new ATOM 0 HA LYS A 18 10.060 2.562 -4.609 1.00 0.00 H new ATOM 0 HB2 LYS A 18 8.375 1.595 -6.131 1.00 0.00 H new ATOM 0 HB3 LYS A 18 9.827 0.614 -6.113 1.00 0.00 H new ATOM 0 HG2 LYS A 18 8.668 -0.894 -4.413 1.00 0.00 H new ATOM 0 HG3 LYS A 18 7.200 0.017 -4.708 1.00 0.00 H new ATOM 0 HD2 LYS A 18 7.429 -0.535 -7.171 1.00 0.00 H new ATOM 0 HD3 LYS A 18 8.789 -1.564 -6.768 1.00 0.00 H new ATOM 0 HE2 LYS A 18 6.760 -2.915 -6.944 1.00 0.00 H new ATOM 0 HE3 LYS A 18 7.337 -2.929 -5.289 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 4.868 -2.552 -5.675 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 5.647 -1.492 -4.601 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 5.284 -0.985 -6.181 1.00 0.00 H new ATOM 271 N CYS A 19 7.950 3.487 -3.673 1.00 0.00 N ATOM 272 CA CYS A 19 6.815 4.084 -2.974 1.00 0.00 C ATOM 273 C CYS A 19 5.501 3.525 -3.513 1.00 0.00 C ATOM 274 O CYS A 19 5.362 3.292 -4.713 1.00 0.00 O ATOM 275 CB CYS A 19 6.831 5.609 -3.110 1.00 0.00 C ATOM 276 SG CYS A 19 8.212 6.428 -2.245 1.00 0.00 S ATOM 0 H CYS A 19 8.436 4.120 -4.308 1.00 0.00 H new ATOM 0 HA CYS A 19 6.899 3.830 -1.917 1.00 0.00 H new ATOM 0 HB2 CYS A 19 6.877 5.867 -4.168 1.00 0.00 H new ATOM 0 HB3 CYS A 19 5.891 6.006 -2.726 1.00 0.00 H new ATOM 281 N GLY A 20 4.542 3.305 -2.618 1.00 0.00 N ATOM 282 CA GLY A 20 3.255 2.767 -3.029 1.00 0.00 C ATOM 283 C GLY A 20 2.206 2.858 -1.937 1.00 0.00 C ATOM 284 O GLY A 20 2.529 2.820 -0.753 1.00 0.00 O ATOM 0 H GLY A 20 4.632 3.489 -1.619 1.00 0.00 H new ATOM 0 HA2 GLY A 20 2.905 3.306 -3.909 1.00 0.00 H new ATOM 0 HA3 GLY A 20 3.379 1.724 -3.322 1.00 0.00 H new ATOM 288 N MET A 21 0.946 2.989 -2.336 1.00 0.00 N ATOM 289 CA MET A 21 -0.152 3.094 -1.381 1.00 0.00 C ATOM 290 C MET A 21 -0.448 1.743 -0.724 1.00 0.00 C ATOM 291 O MET A 21 -0.637 0.737 -1.408 1.00 0.00 O ATOM 292 CB MET A 21 -1.403 3.626 -2.083 1.00 0.00 C ATOM 293 CG MET A 21 -1.163 4.927 -2.836 1.00 0.00 C ATOM 294 SD MET A 21 -2.647 5.554 -3.647 1.00 0.00 S ATOM 295 CE MET A 21 -3.673 5.940 -2.232 1.00 0.00 C ATOM 0 H MET A 21 0.659 3.025 -3.314 1.00 0.00 H new ATOM 0 HA MET A 21 0.144 3.790 -0.596 1.00 0.00 H new ATOM 0 HB2 MET A 21 -1.768 2.872 -2.781 1.00 0.00 H new ATOM 0 HB3 MET A 21 -2.188 3.782 -1.343 1.00 0.00 H new ATOM 0 HG2 MET A 21 -0.790 5.679 -2.141 1.00 0.00 H new ATOM 0 HG3 MET A 21 -0.386 4.770 -3.584 1.00 0.00 H new ATOM 0 HE1 MET A 21 -4.642 5.452 -2.341 1.00 0.00 H new ATOM 0 HE2 MET A 21 -3.188 5.584 -1.323 1.00 0.00 H new ATOM 0 HE3 MET A 21 -3.815 7.019 -2.169 1.00 0.00 H new ATOM 305 N CYS A 22 -0.490 1.737 0.608 1.00 0.00 N ATOM 306 CA CYS A 22 -0.769 0.521 1.374 1.00 0.00 C ATOM 307 C CYS A 22 -2.265 0.213 1.421 1.00 0.00 C ATOM 308 O CYS A 22 -2.842 0.086 2.502 1.00 0.00 O ATOM 309 CB CYS A 22 -0.229 0.647 2.805 1.00 0.00 C ATOM 310 SG CYS A 22 1.537 0.231 2.990 1.00 0.00 S ATOM 0 H CYS A 22 -0.333 2.565 1.182 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.265 -0.301 0.866 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -0.386 1.669 3.150 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -0.812 -0.003 3.458 1.00 0.00 H new