USER MOD reduce.3.24.130724 H: found=0, std=0, add=200, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 195 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 Set 1.1: A 15 CYS SG : rot -130:sc= 0.492 USER MOD Set 1.2: A 18 CYS SG : rot -60:sc= -2.7! USER MOD Set 1.3: A 31 HIS : no HD1:sc= -1.21 K(o=-3.5,f=-6.1) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -0.106 K(o=-3.5,f=-4.3) USER MOD Set 2.1: A 11 LYS NZ :NH3+ 162:sc= 0.554 (180deg=0) USER MOD Set 2.2: A 23 THR OG1 : rot 180:sc= 0.511 USER MOD Single : A 14 GLN : amide:sc= 0.679 K(o=0.68,f=-0.12) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 GLN : amide:sc= -0.202 X(o=-0.2,f=-0.2) USER MOD Single : A 25 ASN : amide:sc= -0.847 K(o=-0.85,f=-8.5!) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -0.0168 X(o=-0.017,f=0) USER MOD Single : A 29 HIS : no HD1:sc= -0.228 X(o=-0.23,f=0) USER MOD Single : A 30 SER OG : rot -74:sc= 1.27 USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=-0.23) USER MOD ----------------------------------------------------------------- ATOM 99 N LYS A 11 -8.698 -3.685 3.182 1.00 0.00 N ATOM 100 CA LYS A 11 -8.872 -2.250 3.374 1.00 0.00 C ATOM 101 C LYS A 11 -8.556 -1.487 2.091 1.00 0.00 C ATOM 102 O LYS A 11 -7.531 -1.707 1.446 1.00 0.00 O ATOM 103 CB LYS A 11 -7.974 -1.753 4.509 1.00 0.00 C ATOM 104 CG LYS A 11 -8.544 -0.562 5.259 1.00 0.00 C ATOM 105 CD LYS A 11 -9.750 -0.955 6.096 1.00 0.00 C ATOM 106 CE LYS A 11 -9.331 -1.604 7.406 1.00 0.00 C ATOM 107 NZ LYS A 11 -10.472 -1.723 8.356 1.00 0.00 N ATOM 0 HA LYS A 11 -9.914 -2.068 3.637 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -7.807 -2.569 5.213 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -7.001 -1.482 4.099 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -7.776 -0.136 5.904 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -8.830 0.213 4.548 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -10.354 -0.072 6.303 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -10.377 -1.645 5.531 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -8.920 -2.594 7.206 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -8.536 -1.016 7.865 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -10.241 -2.422 9.090 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -10.651 -0.800 8.801 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -11.322 -2.030 7.841 1.00 0.00 H new ATOM 121 N PRO A 12 -9.456 -0.567 1.712 1.00 0.00 N ATOM 122 CA PRO A 12 -9.293 0.248 0.505 1.00 0.00 C ATOM 123 C PRO A 12 -8.165 1.265 0.639 1.00 0.00 C ATOM 124 O PRO A 12 -7.493 1.595 -0.339 1.00 0.00 O ATOM 125 CB PRO A 12 -10.642 0.960 0.373 1.00 0.00 C ATOM 126 CG PRO A 12 -11.184 1.003 1.760 1.00 0.00 C ATOM 127 CD PRO A 12 -10.700 -0.252 2.433 1.00 0.00 C ATOM 0 HA PRO A 12 -9.028 -0.357 -0.362 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -10.522 1.963 -0.037 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -11.311 0.420 -0.297 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -10.833 1.889 2.289 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -12.273 1.046 1.752 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -10.519 -0.094 3.496 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -11.428 -1.059 2.350 1.00 0.00 H new ATOM 135 N PHE A 13 -7.961 1.758 1.856 1.00 0.00 N ATOM 136 CA PHE A 13 -6.914 2.738 2.118 1.00 0.00 C ATOM 137 C PHE A 13 -5.663 2.062 2.671 1.00 0.00 C ATOM 138 O PHE A 13 -5.514 1.906 3.883 1.00 0.00 O ATOM 139 CB PHE A 13 -7.412 3.798 3.103 1.00 0.00 C ATOM 140 CG PHE A 13 -8.817 4.256 2.831 1.00 0.00 C ATOM 141 CD1 PHE A 13 -9.069 5.237 1.886 1.00 0.00 C ATOM 142 CD2 PHE A 13 -9.885 3.705 3.521 1.00 0.00 C ATOM 143 CE1 PHE A 13 -10.360 5.660 1.632 1.00 0.00 C ATOM 144 CE2 PHE A 13 -11.178 4.125 3.272 1.00 0.00 C ATOM 145 CZ PHE A 13 -11.416 5.104 2.327 1.00 0.00 C ATOM 0 H PHE A 13 -8.507 1.495 2.676 1.00 0.00 H new ATOM 0 HA PHE A 13 -6.659 3.220 1.175 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -7.359 3.396 4.115 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -6.744 4.659 3.067 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -8.247 5.677 1.341 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -9.705 2.939 4.261 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -10.543 6.424 0.891 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -12.002 3.688 3.816 1.00 0.00 H new ATOM 0 HZ PHE A 13 -12.426 5.434 2.132 1.00 0.00 H new ATOM 155 N GLN A 14 -4.767 1.664 1.774 1.00 0.00 N ATOM 156 CA GLN A 14 -3.529 1.003 2.172 1.00 0.00 C ATOM 157 C GLN A 14 -2.315 1.820 1.744 1.00 0.00 C ATOM 158 O GLN A 14 -2.348 2.517 0.730 1.00 0.00 O ATOM 159 CB GLN A 14 -3.456 -0.398 1.563 1.00 0.00 C ATOM 160 CG GLN A 14 -4.642 -1.280 1.921 1.00 0.00 C ATOM 161 CD GLN A 14 -4.295 -2.755 1.916 1.00 0.00 C ATOM 162 OE1 GLN A 14 -4.971 -3.562 1.276 1.00 0.00 O ATOM 163 NE2 GLN A 14 -3.236 -3.118 2.631 1.00 0.00 N ATOM 0 H GLN A 14 -4.875 1.787 0.767 1.00 0.00 H new ATOM 0 HA GLN A 14 -3.524 0.920 3.259 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -3.393 -0.311 0.478 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -2.539 -0.883 1.897 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -5.012 -1.001 2.907 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -5.451 -1.099 1.214 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -2.704 -2.417 3.146 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -2.955 -4.098 2.665 1.00 0.00 H new ATOM 172 N CYS A 15 -1.243 1.730 2.524 1.00 0.00 N ATOM 173 CA CYS A 15 -0.017 2.461 2.227 1.00 0.00 C ATOM 174 C CYS A 15 0.545 2.053 0.868 1.00 0.00 C ATOM 175 O CYS A 15 0.026 1.146 0.219 1.00 0.00 O ATOM 176 CB CYS A 15 1.027 2.212 3.318 1.00 0.00 C ATOM 177 SG CYS A 15 2.226 3.568 3.524 1.00 0.00 S ATOM 0 H CYS A 15 -1.199 1.158 3.367 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.256 3.524 2.197 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.514 2.048 4.266 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.568 1.295 3.085 1.00 0.00 H new ATOM 0 HG CYS A 15 3.433 3.085 3.518 1.00 0.00 H new ATOM 182 N GLU A 16 1.608 2.730 0.446 1.00 0.00 N ATOM 183 CA GLU A 16 2.239 2.438 -0.836 1.00 0.00 C ATOM 184 C GLU A 16 3.644 1.877 -0.635 1.00 0.00 C ATOM 185 O GLU A 16 4.185 1.204 -1.512 1.00 0.00 O ATOM 186 CB GLU A 16 2.299 3.700 -1.699 1.00 0.00 C ATOM 187 CG GLU A 16 1.079 3.891 -2.584 1.00 0.00 C ATOM 188 CD GLU A 16 0.836 2.711 -3.505 1.00 0.00 C ATOM 189 OE1 GLU A 16 1.415 2.694 -4.612 1.00 0.00 O ATOM 190 OE2 GLU A 16 0.067 1.805 -3.121 1.00 0.00 O ATOM 0 H GLU A 16 2.050 3.484 0.972 1.00 0.00 H new ATOM 0 HA GLU A 16 1.637 1.687 -1.347 1.00 0.00 H new ATOM 0 HB2 GLU A 16 2.406 4.569 -1.050 1.00 0.00 H new ATOM 0 HB3 GLU A 16 3.190 3.659 -2.326 1.00 0.00 H new ATOM 0 HG2 GLU A 16 0.201 4.045 -1.957 1.00 0.00 H new ATOM 0 HG3 GLU A 16 1.206 4.794 -3.182 1.00 0.00 H new ATOM 197 N GLU A 17 4.228 2.162 0.524 1.00 0.00 N ATOM 198 CA GLU A 17 5.571 1.688 0.839 1.00 0.00 C ATOM 199 C GLU A 17 5.515 0.434 1.708 1.00 0.00 C ATOM 200 O GLU A 17 6.430 -0.390 1.687 1.00 0.00 O ATOM 201 CB GLU A 17 6.368 2.781 1.553 1.00 0.00 C ATOM 202 CG GLU A 17 7.873 2.627 1.415 1.00 0.00 C ATOM 203 CD GLU A 17 8.380 3.048 0.049 1.00 0.00 C ATOM 204 OE1 GLU A 17 8.048 2.364 -0.943 1.00 0.00 O ATOM 205 OE2 GLU A 17 9.107 4.059 -0.029 1.00 0.00 O ATOM 0 H GLU A 17 3.793 2.718 1.260 1.00 0.00 H new ATOM 0 HA GLU A 17 6.069 1.439 -0.098 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.073 3.752 1.156 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.107 2.777 2.611 1.00 0.00 H new ATOM 0 HG2 GLU A 17 8.367 3.224 2.182 1.00 0.00 H new ATOM 0 HG3 GLU A 17 8.146 1.587 1.595 1.00 0.00 H new ATOM 212 N CYS A 18 4.437 0.298 2.471 1.00 0.00 N ATOM 213 CA CYS A 18 4.260 -0.853 3.349 1.00 0.00 C ATOM 214 C CYS A 18 2.861 -1.442 3.199 1.00 0.00 C ATOM 215 O CYS A 18 2.483 -2.364 3.921 1.00 0.00 O ATOM 216 CB CYS A 18 4.504 -0.452 4.805 1.00 0.00 C ATOM 217 SG CYS A 18 3.161 0.536 5.539 1.00 0.00 S ATOM 0 H CYS A 18 3.671 0.971 2.500 1.00 0.00 H new ATOM 0 HA CYS A 18 4.987 -1.613 3.062 1.00 0.00 H new ATOM 0 HB2 CYS A 18 4.644 -1.354 5.401 1.00 0.00 H new ATOM 0 HB3 CYS A 18 5.432 0.116 4.864 1.00 0.00 H new ATOM 0 HG CYS A 18 3.009 1.634 4.860 1.00 0.00 H new ATOM 222 N GLY A 19 2.095 -0.901 2.256 1.00 0.00 N ATOM 223 CA GLY A 19 0.746 -1.385 2.028 1.00 0.00 C ATOM 224 C GLY A 19 0.051 -1.791 3.313 1.00 0.00 C ATOM 225 O GLY A 19 -0.298 -2.957 3.498 1.00 0.00 O ATOM 0 H GLY A 19 2.385 -0.136 1.646 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.163 -0.608 1.533 1.00 0.00 H new ATOM 0 HA3 GLY A 19 0.779 -2.239 1.351 1.00 0.00 H new ATOM 229 N LYS A 20 -0.151 -0.826 4.204 1.00 0.00 N ATOM 230 CA LYS A 20 -0.808 -1.088 5.479 1.00 0.00 C ATOM 231 C LYS A 20 -2.325 -1.073 5.322 1.00 0.00 C ATOM 232 O LYS A 20 -2.842 -0.934 4.213 1.00 0.00 O ATOM 233 CB LYS A 20 -0.383 -0.048 6.518 1.00 0.00 C ATOM 234 CG LYS A 20 0.848 -0.450 7.313 1.00 0.00 C ATOM 235 CD LYS A 20 0.474 -1.221 8.568 1.00 0.00 C ATOM 236 CE LYS A 20 1.677 -1.423 9.477 1.00 0.00 C ATOM 237 NZ LYS A 20 1.883 -0.264 10.390 1.00 0.00 N ATOM 0 H LYS A 20 0.131 0.145 4.066 1.00 0.00 H new ATOM 0 HA LYS A 20 -0.505 -2.078 5.819 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.186 0.898 6.013 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.210 0.124 7.207 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.501 -1.062 6.690 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.412 0.441 7.587 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -0.305 -0.683 9.108 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.059 -2.190 8.291 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.539 -2.330 10.066 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.570 -1.570 8.870 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.712 -0.440 10.993 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.040 0.597 9.828 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.041 -0.139 10.987 1.00 0.00 H new ATOM 251 N ARG A 21 -3.033 -1.216 6.438 1.00 0.00 N ATOM 252 CA ARG A 21 -4.491 -1.219 6.423 1.00 0.00 C ATOM 253 C ARG A 21 -5.045 -0.091 7.288 1.00 0.00 C ATOM 254 O ARG A 21 -4.740 0.001 8.478 1.00 0.00 O ATOM 255 CB ARG A 21 -5.024 -2.565 6.918 1.00 0.00 C ATOM 256 CG ARG A 21 -4.656 -3.733 6.018 1.00 0.00 C ATOM 257 CD ARG A 21 -4.523 -5.025 6.810 1.00 0.00 C ATOM 258 NE ARG A 21 -3.434 -4.962 7.781 1.00 0.00 N ATOM 259 CZ ARG A 21 -2.853 -6.035 8.305 1.00 0.00 C ATOM 260 NH1 ARG A 21 -3.254 -7.249 7.951 1.00 0.00 N ATOM 261 NH2 ARG A 21 -1.868 -5.896 9.183 1.00 0.00 N ATOM 0 H ARG A 21 -2.620 -1.331 7.364 1.00 0.00 H new ATOM 0 HA ARG A 21 -4.820 -1.061 5.396 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -4.638 -2.753 7.920 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -6.109 -2.508 7.000 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -5.417 -3.854 5.247 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -3.717 -3.519 5.508 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -5.460 -5.230 7.328 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -4.350 -5.854 6.124 1.00 0.00 H new ATOM 0 HE ARG A 21 -3.101 -4.043 8.073 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -4.010 -7.360 7.275 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -2.806 -8.072 8.355 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -1.556 -4.964 9.456 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -1.423 -6.721 9.585 1.00 0.00 H new ATOM 275 N PHE A 22 -5.861 0.766 6.682 1.00 0.00 N ATOM 276 CA PHE A 22 -6.457 1.889 7.396 1.00 0.00 C ATOM 277 C PHE A 22 -7.911 2.088 6.979 1.00 0.00 C ATOM 278 O PHE A 22 -8.246 2.017 5.796 1.00 0.00 O ATOM 279 CB PHE A 22 -5.660 3.168 7.135 1.00 0.00 C ATOM 280 CG PHE A 22 -4.175 2.989 7.274 1.00 0.00 C ATOM 281 CD1 PHE A 22 -3.584 2.942 8.526 1.00 0.00 C ATOM 282 CD2 PHE A 22 -3.370 2.867 6.153 1.00 0.00 C ATOM 283 CE1 PHE A 22 -2.218 2.776 8.658 1.00 0.00 C ATOM 284 CE2 PHE A 22 -2.004 2.701 6.278 1.00 0.00 C ATOM 285 CZ PHE A 22 -1.427 2.656 7.533 1.00 0.00 C ATOM 0 H PHE A 22 -6.124 0.704 5.699 1.00 0.00 H new ATOM 0 HA PHE A 22 -6.431 1.665 8.462 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.882 3.526 6.130 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.991 3.941 7.829 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -4.198 3.036 9.410 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.815 2.902 5.170 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -1.770 2.740 9.640 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.388 2.607 5.396 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.359 2.527 7.633 1.00 0.00 H new ATOM 295 N THR A 23 -8.773 2.339 7.960 1.00 0.00 N ATOM 296 CA THR A 23 -10.191 2.547 7.697 1.00 0.00 C ATOM 297 C THR A 23 -10.446 3.937 7.125 1.00 0.00 C ATOM 298 O THR A 23 -11.244 4.101 6.203 1.00 0.00 O ATOM 299 CB THR A 23 -11.032 2.368 8.975 1.00 0.00 C ATOM 300 OG1 THR A 23 -10.843 1.052 9.506 1.00 0.00 O ATOM 301 CG2 THR A 23 -12.508 2.597 8.688 1.00 0.00 C ATOM 0 H THR A 23 -8.513 2.403 8.944 1.00 0.00 H new ATOM 0 HA THR A 23 -10.490 1.796 6.966 1.00 0.00 H new ATOM 0 HB THR A 23 -10.702 3.105 9.707 1.00 0.00 H new ATOM 0 HG1 THR A 23 -11.380 0.947 10.319 1.00 0.00 H new ATOM 0 HG21 THR A 23 -13.082 2.465 9.605 1.00 0.00 H new ATOM 0 HG22 THR A 23 -12.653 3.610 8.312 1.00 0.00 H new ATOM 0 HG23 THR A 23 -12.849 1.880 7.941 1.00 0.00 H new ATOM 309 N GLN A 24 -9.763 4.934 7.678 1.00 0.00 N ATOM 310 CA GLN A 24 -9.917 6.310 7.222 1.00 0.00 C ATOM 311 C GLN A 24 -8.734 6.731 6.356 1.00 0.00 C ATOM 312 O GLN A 24 -7.613 6.262 6.548 1.00 0.00 O ATOM 313 CB GLN A 24 -10.051 7.254 8.417 1.00 0.00 C ATOM 314 CG GLN A 24 -10.841 8.516 8.111 1.00 0.00 C ATOM 315 CD GLN A 24 -12.278 8.226 7.726 1.00 0.00 C ATOM 316 OE1 GLN A 24 -13.085 7.813 8.560 1.00 0.00 O ATOM 317 NE2 GLN A 24 -12.607 8.440 6.458 1.00 0.00 N ATOM 0 H GLN A 24 -9.098 4.815 8.442 1.00 0.00 H new ATOM 0 HA GLN A 24 -10.824 6.368 6.620 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -10.535 6.723 9.237 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -9.055 7.533 8.762 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -10.827 9.169 8.984 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -10.354 9.057 7.300 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -11.907 8.783 5.800 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -13.560 8.262 6.141 1.00 0.00 H new ATOM 326 N ASN A 25 -8.993 7.619 5.401 1.00 0.00 N ATOM 327 CA ASN A 25 -7.949 8.104 4.505 1.00 0.00 C ATOM 328 C ASN A 25 -6.874 8.859 5.280 1.00 0.00 C ATOM 329 O ASN A 25 -5.680 8.666 5.053 1.00 0.00 O ATOM 330 CB ASN A 25 -8.552 9.011 3.430 1.00 0.00 C ATOM 331 CG ASN A 25 -9.627 9.926 3.983 1.00 0.00 C ATOM 332 OD1 ASN A 25 -9.418 10.617 4.980 1.00 0.00 O ATOM 333 ND2 ASN A 25 -10.786 9.935 3.335 1.00 0.00 N ATOM 0 H ASN A 25 -9.916 8.017 5.228 1.00 0.00 H new ATOM 0 HA ASN A 25 -7.487 7.241 4.025 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -7.762 9.613 2.981 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -8.975 8.397 2.635 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -11.547 10.531 3.660 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -10.915 9.346 2.513 1.00 0.00 H new ATOM 340 N SER A 26 -7.307 9.720 6.195 1.00 0.00 N ATOM 341 CA SER A 26 -6.382 10.507 7.002 1.00 0.00 C ATOM 342 C SER A 26 -5.363 9.607 7.695 1.00 0.00 C ATOM 343 O SER A 26 -4.164 9.887 7.690 1.00 0.00 O ATOM 344 CB SER A 26 -7.148 11.325 8.043 1.00 0.00 C ATOM 345 OG SER A 26 -6.260 12.024 8.898 1.00 0.00 O ATOM 0 H SER A 26 -8.292 9.890 6.396 1.00 0.00 H new ATOM 0 HA SER A 26 -5.848 11.187 6.338 1.00 0.00 H new ATOM 0 HB2 SER A 26 -7.807 12.033 7.540 1.00 0.00 H new ATOM 0 HB3 SER A 26 -7.782 10.664 8.634 1.00 0.00 H new ATOM 0 HG SER A 26 -6.775 12.540 9.553 1.00 0.00 H new ATOM 351 N HIS A 27 -5.850 8.523 8.291 1.00 0.00 N ATOM 352 CA HIS A 27 -4.983 7.580 8.988 1.00 0.00 C ATOM 353 C HIS A 27 -3.810 7.164 8.105 1.00 0.00 C ATOM 354 O HIS A 27 -2.682 7.026 8.578 1.00 0.00 O ATOM 355 CB HIS A 27 -5.777 6.345 9.416 1.00 0.00 C ATOM 356 CG HIS A 27 -6.451 6.497 10.745 1.00 0.00 C ATOM 357 ND1 HIS A 27 -6.834 5.424 11.522 1.00 0.00 N ATOM 358 CD2 HIS A 27 -6.808 7.605 11.435 1.00 0.00 C ATOM 359 CE1 HIS A 27 -7.399 5.866 12.631 1.00 0.00 C ATOM 360 NE2 HIS A 27 -7.396 7.186 12.603 1.00 0.00 N ATOM 0 H HIS A 27 -6.840 8.276 8.305 1.00 0.00 H new ATOM 0 HA HIS A 27 -4.589 8.075 9.875 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -6.530 6.127 8.659 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -5.106 5.487 9.454 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -6.658 8.629 11.125 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -7.796 5.252 13.426 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -7.770 7.795 13.331 1.00 0.00 H new ATOM 368 N LEU A 28 -4.085 6.965 6.821 1.00 0.00 N ATOM 369 CA LEU A 28 -3.053 6.564 5.871 1.00 0.00 C ATOM 370 C LEU A 28 -2.159 7.746 5.507 1.00 0.00 C ATOM 371 O LEU A 28 -0.954 7.726 5.758 1.00 0.00 O ATOM 372 CB LEU A 28 -3.692 5.986 4.607 1.00 0.00 C ATOM 373 CG LEU A 28 -2.778 5.867 3.387 1.00 0.00 C ATOM 374 CD1 LEU A 28 -1.716 4.803 3.617 1.00 0.00 C ATOM 375 CD2 LEU A 28 -3.592 5.550 2.140 1.00 0.00 C ATOM 0 H LEU A 28 -5.014 7.075 6.414 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.438 5.798 6.343 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.082 4.996 4.842 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.545 6.609 4.338 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.278 6.824 3.237 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.075 4.733 2.738 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.114 5.072 4.485 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.197 3.841 3.793 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.926 5.469 1.281 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.120 4.607 2.280 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.314 6.347 1.965 1.00 0.00 H new ATOM 387 N HIS A 29 -2.758 8.775 4.917 1.00 0.00 N ATOM 388 CA HIS A 29 -2.017 9.967 4.522 1.00 0.00 C ATOM 389 C HIS A 29 -1.074 10.415 5.635 1.00 0.00 C ATOM 390 O HIS A 29 0.087 10.739 5.386 1.00 0.00 O ATOM 391 CB HIS A 29 -2.981 11.100 4.169 1.00 0.00 C ATOM 392 CG HIS A 29 -3.753 10.858 2.908 1.00 0.00 C ATOM 393 ND1 HIS A 29 -4.306 11.874 2.157 1.00 0.00 N ATOM 394 CD2 HIS A 29 -4.060 9.707 2.265 1.00 0.00 C ATOM 395 CE1 HIS A 29 -4.922 11.359 1.109 1.00 0.00 C ATOM 396 NE2 HIS A 29 -4.788 10.045 1.150 1.00 0.00 N ATOM 0 H HIS A 29 -3.755 8.807 4.702 1.00 0.00 H new ATOM 0 HA HIS A 29 -1.422 9.719 3.643 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -3.681 11.240 4.993 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -2.417 12.027 4.068 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -3.784 8.709 2.571 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -5.446 11.917 0.347 1.00 0.00 H new ATOM 0 HE2 HIS A 29 -5.164 9.389 0.465 1.00 0.00 H new ATOM 404 N SER A 30 -1.582 10.431 6.863 1.00 0.00 N ATOM 405 CA SER A 30 -0.787 10.843 8.014 1.00 0.00 C ATOM 406 C SER A 30 0.226 9.766 8.388 1.00 0.00 C ATOM 407 O SER A 30 1.336 10.067 8.829 1.00 0.00 O ATOM 408 CB SER A 30 -1.695 11.141 9.208 1.00 0.00 C ATOM 409 OG SER A 30 -2.397 9.980 9.618 1.00 0.00 O ATOM 0 H SER A 30 -2.541 10.163 7.087 1.00 0.00 H new ATOM 0 HA SER A 30 -0.245 11.749 7.744 1.00 0.00 H new ATOM 0 HB2 SER A 30 -1.098 11.520 10.037 1.00 0.00 H new ATOM 0 HB3 SER A 30 -2.405 11.924 8.942 1.00 0.00 H new ATOM 0 HG SER A 30 -3.111 9.785 8.975 1.00 0.00 H new ATOM 415 N HIS A 31 -0.163 8.508 8.209 1.00 0.00 N ATOM 416 CA HIS A 31 0.710 7.384 8.527 1.00 0.00 C ATOM 417 C HIS A 31 1.978 7.425 7.679 1.00 0.00 C ATOM 418 O HIS A 31 3.031 6.946 8.099 1.00 0.00 O ATOM 419 CB HIS A 31 -0.023 6.061 8.304 1.00 0.00 C ATOM 420 CG HIS A 31 0.888 4.918 7.978 1.00 0.00 C ATOM 421 ND1 HIS A 31 1.439 4.098 8.939 1.00 0.00 N ATOM 422 CD2 HIS A 31 1.343 4.460 6.788 1.00 0.00 C ATOM 423 CE1 HIS A 31 2.195 3.185 8.355 1.00 0.00 C ATOM 424 NE2 HIS A 31 2.153 3.382 7.050 1.00 0.00 N ATOM 0 H HIS A 31 -1.078 8.241 7.845 1.00 0.00 H new ATOM 0 HA HIS A 31 0.992 7.461 9.577 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.593 5.816 9.200 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.741 6.185 7.493 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.112 4.866 5.814 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.752 2.410 8.859 1.00 0.00 H new ATOM 0 HE2 HIS A 31 2.643 2.824 6.350 1.00 0.00 H new ATOM 432 N GLN A 32 1.869 7.999 6.486 1.00 0.00 N ATOM 433 CA GLN A 32 3.006 8.101 5.580 1.00 0.00 C ATOM 434 C GLN A 32 4.208 8.725 6.282 1.00 0.00 C ATOM 435 O GLN A 32 5.356 8.415 5.963 1.00 0.00 O ATOM 436 CB GLN A 32 2.633 8.930 4.349 1.00 0.00 C ATOM 437 CG GLN A 32 1.950 8.123 3.257 1.00 0.00 C ATOM 438 CD GLN A 32 1.347 8.998 2.176 1.00 0.00 C ATOM 439 OE1 GLN A 32 1.884 10.057 1.847 1.00 0.00 O ATOM 440 NE2 GLN A 32 0.226 8.560 1.616 1.00 0.00 N ATOM 0 H GLN A 32 1.004 8.401 6.124 1.00 0.00 H new ATOM 0 HA GLN A 32 3.276 7.094 5.263 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.974 9.743 4.655 1.00 0.00 H new ATOM 0 HB3 GLN A 32 3.535 9.387 3.942 1.00 0.00 H new ATOM 0 HG2 GLN A 32 2.673 7.443 2.807 1.00 0.00 H new ATOM 0 HG3 GLN A 32 1.167 7.508 3.701 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.184 7.677 1.919 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -0.225 9.107 0.882 1.00 0.00 H new ATOM 449 N ARG A 33 3.935 9.605 7.240 1.00 0.00 N ATOM 450 CA ARG A 33 4.994 10.274 7.987 1.00 0.00 C ATOM 451 C ARG A 33 5.966 9.258 8.581 1.00 0.00 C ATOM 452 O ARG A 33 7.170 9.503 8.652 1.00 0.00 O ATOM 453 CB ARG A 33 4.396 11.135 9.101 1.00 0.00 C ATOM 454 CG ARG A 33 3.824 12.455 8.609 1.00 0.00 C ATOM 455 CD ARG A 33 3.745 13.479 9.730 1.00 0.00 C ATOM 456 NE ARG A 33 4.967 14.273 9.833 1.00 0.00 N ATOM 457 CZ ARG A 33 5.252 15.052 10.871 1.00 0.00 C ATOM 458 NH1 ARG A 33 4.408 15.141 11.889 1.00 0.00 N ATOM 459 NH2 ARG A 33 6.384 15.743 10.891 1.00 0.00 N ATOM 0 H ARG A 33 2.990 9.871 7.517 1.00 0.00 H new ATOM 0 HA ARG A 33 5.542 10.915 7.296 1.00 0.00 H new ATOM 0 HB2 ARG A 33 3.609 10.571 9.602 1.00 0.00 H new ATOM 0 HB3 ARG A 33 5.166 11.337 9.846 1.00 0.00 H new ATOM 0 HG2 ARG A 33 4.445 12.844 7.802 1.00 0.00 H new ATOM 0 HG3 ARG A 33 2.830 12.290 8.194 1.00 0.00 H new ATOM 0 HD2 ARG A 33 2.896 14.141 9.557 1.00 0.00 H new ATOM 0 HD3 ARG A 33 3.564 12.968 10.676 1.00 0.00 H new ATOM 0 HE ARG A 33 5.638 14.227 9.066 1.00 0.00 H new ATOM 0 HH11 ARG A 33 3.537 14.611 11.877 1.00 0.00 H new ATOM 0 HH12 ARG A 33 4.630 15.740 12.684 1.00 0.00 H new ATOM 0 HH21 ARG A 33 7.036 15.676 10.109 1.00 0.00 H new ATOM 0 HH22 ARG A 33 6.602 16.341 11.688 1.00 0.00 H new ATOM 473 N VAL A 34 5.433 8.117 9.006 1.00 0.00 N ATOM 474 CA VAL A 34 6.252 7.063 9.594 1.00 0.00 C ATOM 475 C VAL A 34 7.435 6.721 8.694 1.00 0.00 C ATOM 476 O VAL A 34 8.491 6.304 9.171 1.00 0.00 O ATOM 477 CB VAL A 34 5.428 5.787 9.848 1.00 0.00 C ATOM 478 CG1 VAL A 34 4.157 6.116 10.615 1.00 0.00 C ATOM 479 CG2 VAL A 34 5.103 5.093 8.534 1.00 0.00 C ATOM 0 H VAL A 34 4.438 7.899 8.954 1.00 0.00 H new ATOM 0 HA VAL A 34 6.621 7.443 10.547 1.00 0.00 H new ATOM 0 HB VAL A 34 6.024 5.105 10.455 1.00 0.00 H new ATOM 0 HG11 VAL A 34 3.588 5.202 10.785 1.00 0.00 H new ATOM 0 HG12 VAL A 34 4.416 6.566 11.573 1.00 0.00 H new ATOM 0 HG13 VAL A 34 3.554 6.817 10.037 1.00 0.00 H new ATOM 0 HG21 VAL A 34 4.520 4.193 8.732 1.00 0.00 H new ATOM 0 HG22 VAL A 34 4.526 5.766 7.900 1.00 0.00 H new ATOM 0 HG23 VAL A 34 6.029 4.821 8.027 1.00 0.00 H new ATOM 489 N HIS A 35 7.250 6.899 7.390 1.00 0.00 N ATOM 490 CA HIS A 35 8.303 6.610 6.423 1.00 0.00 C ATOM 491 C HIS A 35 9.182 7.836 6.194 1.00 0.00 C ATOM 492 O HIS A 35 9.858 7.946 5.170 1.00 0.00 O ATOM 493 CB HIS A 35 7.694 6.150 5.097 1.00 0.00 C ATOM 494 CG HIS A 35 6.856 4.915 5.220 1.00 0.00 C ATOM 495 ND1 HIS A 35 7.393 3.654 5.375 1.00 0.00 N ATOM 496 CD2 HIS A 35 5.513 4.752 5.211 1.00 0.00 C ATOM 497 CE1 HIS A 35 6.415 2.769 5.454 1.00 0.00 C ATOM 498 NE2 HIS A 35 5.264 3.410 5.358 1.00 0.00 N ATOM 0 H HIS A 35 6.382 7.242 6.979 1.00 0.00 H new ATOM 0 HA HIS A 35 8.924 5.810 6.827 1.00 0.00 H new ATOM 0 HB2 HIS A 35 7.083 6.955 4.689 1.00 0.00 H new ATOM 0 HB3 HIS A 35 8.496 5.965 4.383 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.774 5.533 5.107 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.536 1.703 5.576 1.00 0.00 H new ATOM 0 HE2 HIS A 35 4.340 2.978 5.388 1.00 0.00 H new