USER MOD reduce.3.24.130724 H: found=0, std=0, add=210, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 206 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 -176:sc= -0.993 USER MOD Set 1.2: A 18 CYS SG : rot -94:sc= 0.164 USER MOD Set 1.3: A 31 HIS : no HE2:sc= -2.89 K(o=-7.9,f=-9.7) USER MOD Set 1.4: A 35 HIS : no HE2:sc= -4.21! K(o=-7.9!,f=-9.3) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 163:sc= -0.0114 (180deg=-0.18) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0.00716 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= -0.0617 K(o=-0.062,f=-1.8!) USER MOD Single : A 30 LYS NZ :NH3+ -150:sc= 0 (180deg=-0.42) USER MOD Single : A 32 GLN : amide:sc= -7! C(o=-7!,f=-16!) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 THR OG1 : rot 41:sc= -0.108 USER MOD ----------------------------------------------------------------- ATOM 124 N PRO A 12 -9.674 -1.308 -6.067 1.00 0.00 N ATOM 125 CA PRO A 12 -9.894 -0.469 -7.249 1.00 0.00 C ATOM 126 C PRO A 12 -8.740 0.496 -7.498 1.00 0.00 C ATOM 127 O PRO A 12 -8.626 1.079 -8.577 1.00 0.00 O ATOM 128 CB PRO A 12 -11.171 0.302 -6.905 1.00 0.00 C ATOM 129 CG PRO A 12 -11.206 0.331 -5.416 1.00 0.00 C ATOM 130 CD PRO A 12 -10.583 -0.960 -4.962 1.00 0.00 C ATOM 0 HA PRO A 12 -9.970 -1.062 -8.161 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -11.149 1.310 -7.320 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -12.053 -0.192 -7.312 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -10.654 1.188 -5.029 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -12.229 0.420 -5.051 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -10.045 -0.838 -4.022 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -11.334 -1.734 -4.801 1.00 0.00 H new ATOM 138 N TYR A 13 -7.886 0.660 -6.494 1.00 0.00 N ATOM 139 CA TYR A 13 -6.741 1.557 -6.603 1.00 0.00 C ATOM 140 C TYR A 13 -5.478 0.897 -6.059 1.00 0.00 C ATOM 141 O TYR A 13 -5.409 0.540 -4.882 1.00 0.00 O ATOM 142 CB TYR A 13 -7.014 2.860 -5.851 1.00 0.00 C ATOM 143 CG TYR A 13 -8.277 3.563 -6.294 1.00 0.00 C ATOM 144 CD1 TYR A 13 -8.364 4.153 -7.549 1.00 0.00 C ATOM 145 CD2 TYR A 13 -9.385 3.635 -5.458 1.00 0.00 C ATOM 146 CE1 TYR A 13 -9.516 4.796 -7.957 1.00 0.00 C ATOM 147 CE2 TYR A 13 -10.541 4.275 -5.859 1.00 0.00 C ATOM 148 CZ TYR A 13 -10.602 4.855 -7.109 1.00 0.00 C ATOM 149 OH TYR A 13 -11.752 5.493 -7.513 1.00 0.00 O ATOM 0 H TYR A 13 -7.965 0.184 -5.595 1.00 0.00 H new ATOM 0 HA TYR A 13 -6.586 1.780 -7.659 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -7.083 2.646 -4.784 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -6.167 3.533 -5.988 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -7.516 4.108 -8.217 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -9.341 3.183 -4.478 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -9.566 5.250 -8.935 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -11.393 4.321 -5.197 1.00 0.00 H new ATOM 0 HH TYR A 13 -12.422 5.444 -6.799 1.00 0.00 H new ATOM 159 N ILE A 14 -4.482 0.738 -6.923 1.00 0.00 N ATOM 160 CA ILE A 14 -3.220 0.122 -6.530 1.00 0.00 C ATOM 161 C ILE A 14 -2.033 0.884 -7.108 1.00 0.00 C ATOM 162 O ILE A 14 -2.085 1.374 -8.237 1.00 0.00 O ATOM 163 CB ILE A 14 -3.144 -1.347 -6.985 1.00 0.00 C ATOM 164 CG1 ILE A 14 -4.311 -2.146 -6.401 1.00 0.00 C ATOM 165 CG2 ILE A 14 -1.815 -1.961 -6.573 1.00 0.00 C ATOM 166 CD1 ILE A 14 -4.425 -3.546 -6.962 1.00 0.00 C ATOM 0 H ILE A 14 -4.524 1.027 -7.900 1.00 0.00 H new ATOM 0 HA ILE A 14 -3.177 0.159 -5.441 1.00 0.00 H new ATOM 0 HB ILE A 14 -3.215 -1.379 -8.072 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -4.195 -2.205 -5.319 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -5.240 -1.610 -6.593 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -1.777 -3.000 -6.902 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -0.999 -1.404 -7.033 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -1.716 -1.920 -5.488 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -5.273 -4.054 -6.503 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -4.573 -3.495 -8.041 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -3.511 -4.100 -6.747 1.00 0.00 H new ATOM 178 N CYS A 15 -0.962 0.980 -6.328 1.00 0.00 N ATOM 179 CA CYS A 15 0.241 1.681 -6.761 1.00 0.00 C ATOM 180 C CYS A 15 1.113 0.779 -7.629 1.00 0.00 C ATOM 181 O CYS A 15 1.801 -0.108 -7.125 1.00 0.00 O ATOM 182 CB CYS A 15 1.038 2.168 -5.550 1.00 0.00 C ATOM 183 SG CYS A 15 2.414 3.287 -5.965 1.00 0.00 S ATOM 0 H CYS A 15 -0.902 0.581 -5.391 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.065 2.542 -7.355 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.362 2.680 -4.866 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.435 1.303 -5.018 1.00 0.00 H new ATOM 0 HG CYS A 15 3.075 3.581 -4.885 1.00 0.00 H new ATOM 188 N ALA A 16 1.080 1.013 -8.937 1.00 0.00 N ATOM 189 CA ALA A 16 1.869 0.224 -9.875 1.00 0.00 C ATOM 190 C ALA A 16 3.357 0.318 -9.555 1.00 0.00 C ATOM 191 O ALA A 16 4.104 -0.641 -9.748 1.00 0.00 O ATOM 192 CB ALA A 16 1.604 0.679 -11.302 1.00 0.00 C ATOM 0 H ALA A 16 0.515 1.743 -9.371 1.00 0.00 H new ATOM 0 HA ALA A 16 1.568 -0.819 -9.777 1.00 0.00 H new ATOM 0 HB1 ALA A 16 2.200 0.081 -11.991 1.00 0.00 H new ATOM 0 HB2 ALA A 16 0.546 0.553 -11.534 1.00 0.00 H new ATOM 0 HB3 ALA A 16 1.875 1.730 -11.405 1.00 0.00 H new ATOM 198 N GLU A 17 3.781 1.480 -9.067 1.00 0.00 N ATOM 199 CA GLU A 17 5.181 1.698 -8.723 1.00 0.00 C ATOM 200 C GLU A 17 5.716 0.553 -7.867 1.00 0.00 C ATOM 201 O GLU A 17 6.578 -0.211 -8.302 1.00 0.00 O ATOM 202 CB GLU A 17 5.345 3.025 -7.979 1.00 0.00 C ATOM 203 CG GLU A 17 4.843 4.227 -8.760 1.00 0.00 C ATOM 204 CD GLU A 17 5.672 4.506 -9.999 1.00 0.00 C ATOM 205 OE1 GLU A 17 6.915 4.416 -9.914 1.00 0.00 O ATOM 206 OE2 GLU A 17 5.078 4.814 -11.053 1.00 0.00 O ATOM 0 H GLU A 17 3.175 2.284 -8.901 1.00 0.00 H new ATOM 0 HA GLU A 17 5.755 1.735 -9.649 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.810 2.969 -7.031 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.399 3.171 -7.742 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.806 4.059 -9.051 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.854 5.105 -8.115 1.00 0.00 H new ATOM 213 N CYS A 18 5.198 0.441 -6.649 1.00 0.00 N ATOM 214 CA CYS A 18 5.623 -0.609 -5.731 1.00 0.00 C ATOM 215 C CYS A 18 4.594 -1.735 -5.678 1.00 0.00 C ATOM 216 O CYS A 18 4.938 -2.910 -5.795 1.00 0.00 O ATOM 217 CB CYS A 18 5.838 -0.034 -4.329 1.00 0.00 C ATOM 218 SG CYS A 18 4.410 0.891 -3.678 1.00 0.00 S ATOM 0 H CYS A 18 4.483 1.065 -6.274 1.00 0.00 H new ATOM 0 HA CYS A 18 6.565 -1.018 -6.097 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.071 -0.850 -3.645 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.706 0.625 -4.347 1.00 0.00 H new ATOM 0 HG CYS A 18 4.557 2.156 -3.940 1.00 0.00 H new ATOM 223 N GLY A 19 3.329 -1.365 -5.501 1.00 0.00 N ATOM 224 CA GLY A 19 2.269 -2.355 -5.436 1.00 0.00 C ATOM 225 C GLY A 19 1.506 -2.302 -4.128 1.00 0.00 C ATOM 226 O GLY A 19 1.497 -3.270 -3.366 1.00 0.00 O ATOM 0 H GLY A 19 3.019 -0.398 -5.402 1.00 0.00 H new ATOM 0 HA2 GLY A 19 1.577 -2.197 -6.263 1.00 0.00 H new ATOM 0 HA3 GLY A 19 2.697 -3.349 -5.564 1.00 0.00 H new ATOM 230 N LYS A 20 0.866 -1.169 -3.863 1.00 0.00 N ATOM 231 CA LYS A 20 0.096 -0.992 -2.637 1.00 0.00 C ATOM 232 C LYS A 20 -1.374 -0.732 -2.950 1.00 0.00 C ATOM 233 O LYS A 20 -1.700 0.093 -3.803 1.00 0.00 O ATOM 234 CB LYS A 20 0.666 0.166 -1.815 1.00 0.00 C ATOM 235 CG LYS A 20 0.315 0.095 -0.339 1.00 0.00 C ATOM 236 CD LYS A 20 1.171 1.043 0.484 1.00 0.00 C ATOM 237 CE LYS A 20 1.312 0.563 1.920 1.00 0.00 C ATOM 238 NZ LYS A 20 2.190 -0.637 2.020 1.00 0.00 N ATOM 0 H LYS A 20 0.865 -0.358 -4.482 1.00 0.00 H new ATOM 0 HA LYS A 20 0.168 -1.912 -2.057 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.751 0.177 -1.922 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.296 1.107 -2.223 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.738 0.342 -0.202 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.452 -0.925 0.020 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.158 1.130 0.030 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.726 2.038 0.474 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.723 1.366 2.533 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.327 0.327 2.322 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.495 -0.763 3.006 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.664 -1.479 1.710 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.025 -0.508 1.413 1.00 0.00 H new ATOM 252 N ALA A 21 -2.257 -1.440 -2.253 1.00 0.00 N ATOM 253 CA ALA A 21 -3.692 -1.283 -2.454 1.00 0.00 C ATOM 254 C ALA A 21 -4.271 -0.252 -1.492 1.00 0.00 C ATOM 255 O ALA A 21 -3.914 -0.217 -0.314 1.00 0.00 O ATOM 256 CB ALA A 21 -4.398 -2.620 -2.286 1.00 0.00 C ATOM 0 H ALA A 21 -2.003 -2.128 -1.544 1.00 0.00 H new ATOM 0 HA ALA A 21 -3.855 -0.924 -3.470 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -5.469 -2.488 -2.439 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -4.012 -3.330 -3.018 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -4.219 -3.002 -1.281 1.00 0.00 H new ATOM 262 N PHE A 22 -5.167 0.588 -2.001 1.00 0.00 N ATOM 263 CA PHE A 22 -5.794 1.622 -1.187 1.00 0.00 C ATOM 264 C PHE A 22 -7.310 1.607 -1.362 1.00 0.00 C ATOM 265 O PHE A 22 -7.826 1.125 -2.371 1.00 0.00 O ATOM 266 CB PHE A 22 -5.240 2.999 -1.557 1.00 0.00 C ATOM 267 CG PHE A 22 -3.893 3.284 -0.958 1.00 0.00 C ATOM 268 CD1 PHE A 22 -2.736 2.850 -1.585 1.00 0.00 C ATOM 269 CD2 PHE A 22 -3.783 3.987 0.231 1.00 0.00 C ATOM 270 CE1 PHE A 22 -1.495 3.110 -1.035 1.00 0.00 C ATOM 271 CE2 PHE A 22 -2.545 4.250 0.785 1.00 0.00 C ATOM 272 CZ PHE A 22 -1.399 3.812 0.151 1.00 0.00 C ATOM 0 H PHE A 22 -5.475 0.572 -2.973 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.564 1.415 -0.142 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.169 3.074 -2.642 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.944 3.765 -1.230 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.805 2.303 -2.513 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.676 4.333 0.731 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.601 2.765 -1.532 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -2.474 4.798 1.713 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.430 4.018 0.581 1.00 0.00 H new ATOM 282 N THR A 23 -8.020 2.139 -0.372 1.00 0.00 N ATOM 283 CA THR A 23 -9.476 2.186 -0.415 1.00 0.00 C ATOM 284 C THR A 23 -9.964 3.383 -1.222 1.00 0.00 C ATOM 285 O THR A 23 -10.844 3.252 -2.073 1.00 0.00 O ATOM 286 CB THR A 23 -10.078 2.256 1.002 1.00 0.00 C ATOM 287 OG1 THR A 23 -9.414 3.269 1.766 1.00 0.00 O ATOM 288 CG2 THR A 23 -9.953 0.916 1.710 1.00 0.00 C ATOM 0 H THR A 23 -7.610 2.544 0.470 1.00 0.00 H new ATOM 0 HA THR A 23 -9.808 1.267 -0.898 1.00 0.00 H new ATOM 0 HB THR A 23 -11.136 2.504 0.912 1.00 0.00 H new ATOM 0 HG1 THR A 23 -9.803 3.309 2.665 1.00 0.00 H new ATOM 0 HG21 THR A 23 -10.385 0.990 2.708 1.00 0.00 H new ATOM 0 HG22 THR A 23 -10.484 0.153 1.141 1.00 0.00 H new ATOM 0 HG23 THR A 23 -8.901 0.643 1.789 1.00 0.00 H new ATOM 296 N ILE A 24 -9.387 4.549 -0.951 1.00 0.00 N ATOM 297 CA ILE A 24 -9.763 5.769 -1.654 1.00 0.00 C ATOM 298 C ILE A 24 -8.674 6.197 -2.632 1.00 0.00 C ATOM 299 O ILE A 24 -7.484 6.096 -2.334 1.00 0.00 O ATOM 300 CB ILE A 24 -10.039 6.922 -0.672 1.00 0.00 C ATOM 301 CG1 ILE A 24 -11.231 6.583 0.226 1.00 0.00 C ATOM 302 CG2 ILE A 24 -10.293 8.216 -1.432 1.00 0.00 C ATOM 303 CD1 ILE A 24 -12.531 6.425 -0.530 1.00 0.00 C ATOM 0 H ILE A 24 -8.657 4.674 -0.249 1.00 0.00 H new ATOM 0 HA ILE A 24 -10.676 5.547 -2.206 1.00 0.00 H new ATOM 0 HB ILE A 24 -9.161 7.060 -0.041 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -11.019 5.659 0.765 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -11.348 7.368 0.973 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -10.487 9.022 -0.724 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -9.418 8.463 -2.033 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -11.157 8.091 -2.085 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -13.332 6.185 0.170 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -12.767 7.355 -1.047 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -12.433 5.620 -1.258 1.00 0.00 H new ATOM 315 N ARG A 25 -9.090 6.678 -3.799 1.00 0.00 N ATOM 316 CA ARG A 25 -8.150 7.123 -4.820 1.00 0.00 C ATOM 317 C ARG A 25 -7.218 8.198 -4.270 1.00 0.00 C ATOM 318 O ARG A 25 -5.999 8.109 -4.414 1.00 0.00 O ATOM 319 CB ARG A 25 -8.904 7.661 -6.038 1.00 0.00 C ATOM 320 CG ARG A 25 -8.007 7.954 -7.229 1.00 0.00 C ATOM 321 CD ARG A 25 -8.706 8.840 -8.248 1.00 0.00 C ATOM 322 NE ARG A 25 -9.499 8.063 -9.197 1.00 0.00 N ATOM 323 CZ ARG A 25 -9.915 8.535 -10.368 1.00 0.00 C ATOM 324 NH1 ARG A 25 -9.614 9.775 -10.731 1.00 0.00 N ATOM 325 NH2 ARG A 25 -10.632 7.767 -11.177 1.00 0.00 N ATOM 0 H ARG A 25 -10.072 6.769 -4.061 1.00 0.00 H new ATOM 0 HA ARG A 25 -7.549 6.266 -5.123 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -9.662 6.936 -6.335 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -9.429 8.574 -5.756 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -7.094 8.441 -6.887 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -7.711 7.018 -7.702 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -9.353 9.548 -7.730 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -7.963 9.425 -8.790 1.00 0.00 H new ATOM 0 HE ARG A 25 -9.747 7.106 -8.948 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -9.062 10.368 -10.111 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -9.934 10.135 -11.630 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -10.865 6.813 -10.901 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -10.951 8.130 -12.075 1.00 0.00 H new ATOM 339 N SER A 26 -7.801 9.213 -3.640 1.00 0.00 N ATOM 340 CA SER A 26 -7.023 10.308 -3.072 1.00 0.00 C ATOM 341 C SER A 26 -6.004 9.785 -2.064 1.00 0.00 C ATOM 342 O SER A 26 -4.806 10.031 -2.191 1.00 0.00 O ATOM 343 CB SER A 26 -7.948 11.324 -2.400 1.00 0.00 C ATOM 344 OG SER A 26 -7.333 12.598 -2.319 1.00 0.00 O ATOM 0 H SER A 26 -8.809 9.300 -3.510 1.00 0.00 H new ATOM 0 HA SER A 26 -6.486 10.798 -3.884 1.00 0.00 H new ATOM 0 HB2 SER A 26 -8.879 11.401 -2.962 1.00 0.00 H new ATOM 0 HB3 SER A 26 -8.208 10.978 -1.400 1.00 0.00 H new ATOM 0 HG SER A 26 -7.945 13.230 -1.887 1.00 0.00 H new ATOM 350 N ASN A 27 -6.492 9.061 -1.061 1.00 0.00 N ATOM 351 CA ASN A 27 -5.626 8.502 -0.030 1.00 0.00 C ATOM 352 C ASN A 27 -4.323 7.986 -0.634 1.00 0.00 C ATOM 353 O ASN A 27 -3.256 8.106 -0.031 1.00 0.00 O ATOM 354 CB ASN A 27 -6.342 7.370 0.709 1.00 0.00 C ATOM 355 CG ASN A 27 -7.158 7.873 1.885 1.00 0.00 C ATOM 356 OD1 ASN A 27 -7.261 9.078 2.114 1.00 0.00 O ATOM 357 ND2 ASN A 27 -7.742 6.948 2.638 1.00 0.00 N ATOM 0 H ASN A 27 -7.482 8.848 -0.941 1.00 0.00 H new ATOM 0 HA ASN A 27 -5.388 9.296 0.678 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -6.997 6.843 0.015 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -5.606 6.648 1.063 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -8.303 7.226 3.443 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -7.630 5.960 2.411 1.00 0.00 H new ATOM 364 N LEU A 28 -4.419 7.412 -1.828 1.00 0.00 N ATOM 365 CA LEU A 28 -3.248 6.877 -2.515 1.00 0.00 C ATOM 366 C LEU A 28 -2.319 8.001 -2.962 1.00 0.00 C ATOM 367 O LEU A 28 -1.139 8.021 -2.610 1.00 0.00 O ATOM 368 CB LEU A 28 -3.678 6.045 -3.724 1.00 0.00 C ATOM 369 CG LEU A 28 -2.552 5.541 -4.628 1.00 0.00 C ATOM 370 CD1 LEU A 28 -2.061 4.180 -4.161 1.00 0.00 C ATOM 371 CD2 LEU A 28 -3.018 5.475 -6.075 1.00 0.00 C ATOM 0 H LEU A 28 -5.294 7.305 -2.340 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.707 6.239 -1.816 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.241 5.184 -3.365 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.361 6.644 -4.327 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.721 6.244 -4.567 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.260 3.838 -4.816 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.686 4.259 -3.141 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.884 3.466 -4.191 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.204 5.114 -6.703 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.866 4.794 -6.154 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.319 6.469 -6.406 1.00 0.00 H new ATOM 383 N ILE A 29 -2.859 8.935 -3.738 1.00 0.00 N ATOM 384 CA ILE A 29 -2.078 10.064 -4.230 1.00 0.00 C ATOM 385 C ILE A 29 -1.037 10.500 -3.206 1.00 0.00 C ATOM 386 O ILE A 29 0.059 10.933 -3.563 1.00 0.00 O ATOM 387 CB ILE A 29 -2.980 11.265 -4.572 1.00 0.00 C ATOM 388 CG1 ILE A 29 -3.976 10.886 -5.670 1.00 0.00 C ATOM 389 CG2 ILE A 29 -2.135 12.455 -5.004 1.00 0.00 C ATOM 390 CD1 ILE A 29 -3.341 10.725 -7.033 1.00 0.00 C ATOM 0 H ILE A 29 -3.833 8.932 -4.039 1.00 0.00 H new ATOM 0 HA ILE A 29 -1.574 9.728 -5.136 1.00 0.00 H new ATOM 0 HB ILE A 29 -3.540 11.546 -3.680 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -4.469 9.954 -5.396 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -4.750 11.651 -5.727 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -2.786 13.296 -5.242 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -1.461 12.736 -4.195 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -1.552 12.186 -5.885 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -4.106 10.456 -7.761 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -2.872 11.663 -7.329 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -2.587 9.939 -6.992 1.00 0.00 H new ATOM 402 N LYS A 30 -1.384 10.381 -1.929 1.00 0.00 N ATOM 403 CA LYS A 30 -0.479 10.760 -0.850 1.00 0.00 C ATOM 404 C LYS A 30 0.704 9.801 -0.771 1.00 0.00 C ATOM 405 O LYS A 30 1.858 10.226 -0.704 1.00 0.00 O ATOM 406 CB LYS A 30 -1.225 10.779 0.486 1.00 0.00 C ATOM 407 CG LYS A 30 -0.356 11.192 1.661 1.00 0.00 C ATOM 408 CD LYS A 30 -1.181 11.385 2.923 1.00 0.00 C ATOM 409 CE LYS A 30 -1.307 10.089 3.710 1.00 0.00 C ATOM 410 NZ LYS A 30 -2.502 9.303 3.295 1.00 0.00 N ATOM 0 H LYS A 30 -2.287 10.025 -1.616 1.00 0.00 H new ATOM 0 HA LYS A 30 -0.100 11.760 -1.061 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -2.070 11.464 0.411 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -1.634 9.787 0.678 1.00 0.00 H new ATOM 0 HG2 LYS A 30 0.406 10.433 1.836 1.00 0.00 H new ATOM 0 HG3 LYS A 30 0.166 12.118 1.421 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -0.718 12.148 3.548 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -2.174 11.749 2.658 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -0.409 9.488 3.566 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -1.372 10.315 4.774 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -2.853 8.752 4.104 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -3.247 9.951 2.968 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -2.242 8.657 2.523 1.00 0.00 H new ATOM 424 N HIS A 31 0.411 8.504 -0.781 1.00 0.00 N ATOM 425 CA HIS A 31 1.451 7.485 -0.712 1.00 0.00 C ATOM 426 C HIS A 31 2.521 7.728 -1.772 1.00 0.00 C ATOM 427 O HIS A 31 3.709 7.523 -1.526 1.00 0.00 O ATOM 428 CB HIS A 31 0.844 6.093 -0.893 1.00 0.00 C ATOM 429 CG HIS A 31 1.829 5.066 -1.361 1.00 0.00 C ATOM 430 ND1 HIS A 31 2.520 4.239 -0.501 1.00 0.00 N ATOM 431 CD2 HIS A 31 2.235 4.733 -2.609 1.00 0.00 C ATOM 432 CE1 HIS A 31 3.311 3.444 -1.199 1.00 0.00 C ATOM 433 NE2 HIS A 31 3.156 3.723 -2.481 1.00 0.00 N ATOM 0 H HIS A 31 -0.538 8.135 -0.836 1.00 0.00 H new ATOM 0 HA HIS A 31 1.918 7.544 0.271 1.00 0.00 H new ATOM 0 HB2 HIS A 31 0.414 5.767 0.054 1.00 0.00 H new ATOM 0 HB3 HIS A 31 0.026 6.153 -1.610 1.00 0.00 H new ATOM 0 HD1 HIS A 31 2.434 4.241 0.515 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.897 5.179 -3.533 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.972 2.694 -0.791 1.00 0.00 H new ATOM 441 N GLN A 32 2.090 8.164 -2.951 1.00 0.00 N ATOM 442 CA GLN A 32 3.011 8.433 -4.049 1.00 0.00 C ATOM 443 C GLN A 32 4.216 9.234 -3.565 1.00 0.00 C ATOM 444 O GLN A 32 5.263 9.254 -4.213 1.00 0.00 O ATOM 445 CB GLN A 32 2.296 9.191 -5.169 1.00 0.00 C ATOM 446 CG GLN A 32 1.528 8.288 -6.120 1.00 0.00 C ATOM 447 CD GLN A 32 0.237 7.770 -5.518 1.00 0.00 C ATOM 448 OE1 GLN A 32 0.228 7.228 -4.413 1.00 0.00 O ATOM 449 NE2 GLN A 32 -0.863 7.933 -6.244 1.00 0.00 N ATOM 0 H GLN A 32 1.109 8.338 -3.170 1.00 0.00 H new ATOM 0 HA GLN A 32 3.365 7.477 -4.436 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.606 9.910 -4.727 1.00 0.00 H new ATOM 0 HB3 GLN A 32 3.031 9.762 -5.737 1.00 0.00 H new ATOM 0 HG2 GLN A 32 1.303 8.837 -7.034 1.00 0.00 H new ATOM 0 HG3 GLN A 32 2.158 7.444 -6.401 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.810 8.388 -7.155 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -1.761 7.603 -5.890 1.00 0.00 H new ATOM 458 N LYS A 33 4.061 9.893 -2.422 1.00 0.00 N ATOM 459 CA LYS A 33 5.135 10.696 -1.849 1.00 0.00 C ATOM 460 C LYS A 33 6.392 9.857 -1.647 1.00 0.00 C ATOM 461 O LYS A 33 7.509 10.337 -1.847 1.00 0.00 O ATOM 462 CB LYS A 33 4.692 11.300 -0.515 1.00 0.00 C ATOM 463 CG LYS A 33 3.792 12.515 -0.666 1.00 0.00 C ATOM 464 CD LYS A 33 3.664 13.279 0.641 1.00 0.00 C ATOM 465 CE LYS A 33 2.480 14.234 0.613 1.00 0.00 C ATOM 466 NZ LYS A 33 2.144 14.740 1.973 1.00 0.00 N ATOM 0 H LYS A 33 3.201 9.887 -1.873 1.00 0.00 H new ATOM 0 HA LYS A 33 5.365 11.501 -2.547 1.00 0.00 H new ATOM 0 HB2 LYS A 33 4.167 10.539 0.062 1.00 0.00 H new ATOM 0 HB3 LYS A 33 5.575 11.582 0.058 1.00 0.00 H new ATOM 0 HG2 LYS A 33 4.194 13.174 -1.436 1.00 0.00 H new ATOM 0 HG3 LYS A 33 2.805 12.198 -1.002 1.00 0.00 H new ATOM 0 HD2 LYS A 33 3.546 12.575 1.465 1.00 0.00 H new ATOM 0 HD3 LYS A 33 4.580 13.839 0.828 1.00 0.00 H new ATOM 0 HE2 LYS A 33 2.707 15.075 -0.042 1.00 0.00 H new ATOM 0 HE3 LYS A 33 1.613 13.726 0.190 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 1.332 15.387 1.912 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 1.902 13.939 2.591 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 2.962 15.247 2.367 1.00 0.00 H new ATOM 480 N ILE A 34 6.204 8.602 -1.252 1.00 0.00 N ATOM 481 CA ILE A 34 7.323 7.696 -1.026 1.00 0.00 C ATOM 482 C ILE A 34 8.113 7.467 -2.310 1.00 0.00 C ATOM 483 O ILE A 34 9.247 6.987 -2.277 1.00 0.00 O ATOM 484 CB ILE A 34 6.846 6.337 -0.480 1.00 0.00 C ATOM 485 CG1 ILE A 34 6.092 5.564 -1.564 1.00 0.00 C ATOM 486 CG2 ILE A 34 5.967 6.537 0.745 1.00 0.00 C ATOM 487 CD1 ILE A 34 6.242 4.063 -1.451 1.00 0.00 C ATOM 0 H ILE A 34 5.287 8.190 -1.082 1.00 0.00 H new ATOM 0 HA ILE A 34 7.968 8.169 -0.285 1.00 0.00 H new ATOM 0 HB ILE A 34 7.718 5.754 -0.185 1.00 0.00 H new ATOM 0 HG12 ILE A 34 5.034 5.820 -1.512 1.00 0.00 H new ATOM 0 HG13 ILE A 34 6.450 5.884 -2.543 1.00 0.00 H new ATOM 0 HG21 ILE A 34 5.638 5.567 1.119 1.00 0.00 H new ATOM 0 HG22 ILE A 34 6.535 7.051 1.520 1.00 0.00 H new ATOM 0 HG23 ILE A 34 5.097 7.136 0.475 1.00 0.00 H new ATOM 0 HD11 ILE A 34 5.681 3.580 -2.251 1.00 0.00 H new ATOM 0 HD12 ILE A 34 7.295 3.795 -1.533 1.00 0.00 H new ATOM 0 HD13 ILE A 34 5.857 3.730 -0.487 1.00 0.00 H new ATOM 499 N HIS A 35 7.508 7.816 -3.441 1.00 0.00 N ATOM 500 CA HIS A 35 8.156 7.650 -4.737 1.00 0.00 C ATOM 501 C HIS A 35 8.720 8.977 -5.235 1.00 0.00 C ATOM 502 O HIS A 35 9.469 9.019 -6.212 1.00 0.00 O ATOM 503 CB HIS A 35 7.165 7.089 -5.758 1.00 0.00 C ATOM 504 CG HIS A 35 6.694 5.704 -5.436 1.00 0.00 C ATOM 505 ND1 HIS A 35 7.417 4.572 -5.746 1.00 0.00 N ATOM 506 CD2 HIS A 35 5.566 5.272 -4.825 1.00 0.00 C ATOM 507 CE1 HIS A 35 6.753 3.503 -5.342 1.00 0.00 C ATOM 508 NE2 HIS A 35 5.626 3.901 -4.780 1.00 0.00 N ATOM 0 H HIS A 35 6.570 8.215 -3.486 1.00 0.00 H new ATOM 0 HA HIS A 35 8.980 6.947 -4.617 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.302 7.753 -5.818 1.00 0.00 H new ATOM 0 HB3 HIS A 35 7.633 7.085 -6.742 1.00 0.00 H new ATOM 0 HD1 HIS A 35 8.323 4.561 -6.214 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.767 5.891 -4.444 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.077 2.479 -5.453 1.00 0.00 H new ATOM 516 N THR A 36 8.355 10.062 -4.558 1.00 0.00 N ATOM 517 CA THR A 36 8.823 11.390 -4.933 1.00 0.00 C ATOM 518 C THR A 36 9.660 12.012 -3.821 1.00 0.00 C ATOM 519 O THR A 36 9.128 12.466 -2.808 1.00 0.00 O ATOM 520 CB THR A 36 7.647 12.329 -5.261 1.00 0.00 C ATOM 521 OG1 THR A 36 6.730 12.368 -4.161 1.00 0.00 O ATOM 522 CG2 THR A 36 6.921 11.869 -6.516 1.00 0.00 C ATOM 0 H THR A 36 7.737 10.046 -3.747 1.00 0.00 H new ATOM 0 HA THR A 36 9.439 11.268 -5.824 1.00 0.00 H new ATOM 0 HB THR A 36 8.046 13.328 -5.437 1.00 0.00 H new ATOM 0 HG1 THR A 36 7.230 12.397 -3.319 1.00 0.00 H new ATOM 0 HG21 THR A 36 6.095 12.547 -6.728 1.00 0.00 H new ATOM 0 HG22 THR A 36 7.614 11.868 -7.357 1.00 0.00 H new ATOM 0 HG23 THR A 36 6.533 10.862 -6.364 1.00 0.00 H new