USER MOD reduce.3.24.130724 H: found=0, std=0, add=186, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 186 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 206 ASN : amide:sc= -5.68! C(o=-9.1!,f=-12!) USER MOD Set 1.2: A 209 ASN :FLIP amide:sc= -3.42! C(o=-12!,f=-9.1!) USER MOD Single : A 194 GLN : amide:sc= -3.15! C(o=-3.2!,f=-6.7!) USER MOD Single : A 197 THR OG1 : rot -72:sc= 0.154 USER MOD Single : A 203 TYR OH : rot 180:sc= 0 USER MOD Single : A 204 TYR OH : rot 180:sc= 0 USER MOD Single : A 207 HIS : no HD1:sc= -1.01 K(o=-1,f=-3.3!) USER MOD Single : A 208 LYS NZ :NH3+ -165:sc= 0 (180deg=-0.254) USER MOD Single : A 210 LYS NZ :NH3+ -152:sc= -0.213 (180deg=-0.933) USER MOD Single : A 211 THR OG1 : rot 180:sc= 0 USER MOD Single : A 212 THR OG1 : rot 18:sc= 0.249 USER MOD Single : A 213 SER OG : rot -8:sc= 0.532! USER MOD ----------------------------------------------------------------- ATOM 175 N GLY A 191 25.234 8.497 -7.303 1.00 0.00 N ATOM 176 CA GLY A 191 24.951 8.504 -5.861 1.00 0.00 C ATOM 177 C GLY A 191 24.800 9.935 -5.354 1.00 0.00 C ATOM 178 O GLY A 191 24.980 10.207 -4.168 1.00 0.00 O ATOM 0 HA2 GLY A 191 24.038 7.943 -5.661 1.00 0.00 H new ATOM 0 HA3 GLY A 191 25.757 8.004 -5.324 1.00 0.00 H new ATOM 182 N TRP A 192 24.466 10.841 -6.267 1.00 0.00 N ATOM 183 CA TRP A 192 24.289 12.244 -5.925 1.00 0.00 C ATOM 184 C TRP A 192 23.449 12.928 -6.994 1.00 0.00 C ATOM 185 O TRP A 192 23.983 13.569 -7.898 1.00 0.00 O ATOM 186 CB TRP A 192 25.649 12.939 -5.823 1.00 0.00 C ATOM 187 CG TRP A 192 26.389 12.428 -4.629 1.00 0.00 C ATOM 188 CD1 TRP A 192 27.414 11.545 -4.667 1.00 0.00 C ATOM 189 CD2 TRP A 192 26.185 12.755 -3.228 1.00 0.00 C ATOM 190 NE1 TRP A 192 27.851 11.311 -3.376 1.00 0.00 N ATOM 191 CE2 TRP A 192 27.124 12.035 -2.453 1.00 0.00 C ATOM 192 CE3 TRP A 192 25.284 13.601 -2.558 1.00 0.00 C ATOM 193 CZ2 TRP A 192 27.167 12.150 -1.062 1.00 0.00 C ATOM 194 CZ3 TRP A 192 25.324 13.719 -1.158 1.00 0.00 C ATOM 195 CH2 TRP A 192 26.265 12.995 -0.412 1.00 0.00 C ATOM 0 H TRP A 192 24.312 10.626 -7.252 1.00 0.00 H new ATOM 0 HA TRP A 192 23.782 12.311 -4.962 1.00 0.00 H new ATOM 0 HB2 TRP A 192 26.230 12.757 -6.728 1.00 0.00 H new ATOM 0 HB3 TRP A 192 25.512 14.017 -5.743 1.00 0.00 H new ATOM 0 HD1 TRP A 192 27.824 11.096 -5.560 1.00 0.00 H new ATOM 0 HE1 TRP A 192 28.616 10.681 -3.136 1.00 0.00 H new ATOM 0 HE3 TRP A 192 24.556 14.164 -3.123 1.00 0.00 H new ATOM 0 HZ2 TRP A 192 27.893 11.589 -0.493 1.00 0.00 H new ATOM 0 HZ3 TRP A 192 24.626 14.371 -0.654 1.00 0.00 H new ATOM 0 HH2 TRP A 192 26.292 13.091 0.663 1.00 0.00 H new ATOM 206 N GLU A 193 22.129 12.792 -6.880 1.00 0.00 N ATOM 207 CA GLU A 193 21.205 13.409 -7.850 1.00 0.00 C ATOM 208 C GLU A 193 20.374 14.493 -7.167 1.00 0.00 C ATOM 209 O GLU A 193 19.683 14.225 -6.190 1.00 0.00 O ATOM 210 CB GLU A 193 20.276 12.346 -8.470 1.00 0.00 C ATOM 211 CG GLU A 193 19.372 12.999 -9.519 1.00 0.00 C ATOM 212 CD GLU A 193 18.496 11.942 -10.181 1.00 0.00 C ATOM 213 OE1 GLU A 193 18.802 10.770 -10.033 1.00 0.00 O ATOM 214 OE2 GLU A 193 17.533 12.319 -10.828 1.00 0.00 O ATOM 0 H GLU A 193 21.671 12.266 -6.135 1.00 0.00 H new ATOM 0 HA GLU A 193 21.795 13.860 -8.647 1.00 0.00 H new ATOM 0 HB2 GLU A 193 20.868 11.554 -8.929 1.00 0.00 H new ATOM 0 HB3 GLU A 193 19.670 11.881 -7.693 1.00 0.00 H new ATOM 0 HG2 GLU A 193 18.747 13.760 -9.050 1.00 0.00 H new ATOM 0 HG3 GLU A 193 19.979 13.504 -10.271 1.00 0.00 H new ATOM 221 N GLN A 194 20.457 15.719 -7.677 1.00 0.00 N ATOM 222 CA GLN A 194 19.715 16.840 -7.093 1.00 0.00 C ATOM 223 C GLN A 194 18.224 16.740 -7.400 1.00 0.00 C ATOM 224 O GLN A 194 17.830 16.279 -8.471 1.00 0.00 O ATOM 225 CB GLN A 194 20.265 18.167 -7.631 1.00 0.00 C ATOM 226 CG GLN A 194 19.815 18.390 -9.083 1.00 0.00 C ATOM 227 CD GLN A 194 20.077 17.143 -9.921 1.00 0.00 C ATOM 228 OE1 GLN A 194 21.193 16.625 -9.936 1.00 0.00 O ATOM 229 NE2 GLN A 194 19.109 16.631 -10.630 1.00 0.00 N ATOM 0 H GLN A 194 21.026 15.964 -8.488 1.00 0.00 H new ATOM 0 HA GLN A 194 19.843 16.800 -6.011 1.00 0.00 H new ATOM 0 HB2 GLN A 194 19.918 18.990 -7.007 1.00 0.00 H new ATOM 0 HB3 GLN A 194 21.354 18.164 -7.578 1.00 0.00 H new ATOM 0 HG2 GLN A 194 18.753 18.635 -9.107 1.00 0.00 H new ATOM 0 HG3 GLN A 194 20.348 19.240 -9.509 1.00 0.00 H new ATOM 0 HE21 GLN A 194 18.184 17.061 -10.617 1.00 0.00 H new ATOM 0 HE22 GLN A 194 19.277 15.800 -11.198 1.00 0.00 H new ATOM 238 N ALA A 195 17.398 17.191 -6.457 1.00 0.00 N ATOM 239 CA ALA A 195 15.950 17.159 -6.657 1.00 0.00 C ATOM 240 C ALA A 195 15.230 18.005 -5.607 1.00 0.00 C ATOM 241 O ALA A 195 15.746 18.235 -4.514 1.00 0.00 O ATOM 242 CB ALA A 195 15.435 15.711 -6.615 1.00 0.00 C ATOM 0 H ALA A 195 17.699 17.576 -5.562 1.00 0.00 H new ATOM 0 HA ALA A 195 15.737 17.582 -7.639 1.00 0.00 H new ATOM 0 HB1 ALA A 195 14.355 15.704 -6.765 1.00 0.00 H new ATOM 0 HB2 ALA A 195 15.915 15.131 -7.403 1.00 0.00 H new ATOM 0 HB3 ALA A 195 15.669 15.270 -5.646 1.00 0.00 H new ATOM 248 N ILE A 196 14.033 18.466 -5.961 1.00 0.00 N ATOM 249 CA ILE A 196 13.224 19.295 -5.066 1.00 0.00 C ATOM 250 C ILE A 196 12.266 18.413 -4.235 1.00 0.00 C ATOM 251 O ILE A 196 11.622 17.518 -4.782 1.00 0.00 O ATOM 252 CB ILE A 196 12.435 20.343 -5.913 1.00 0.00 C ATOM 253 CG1 ILE A 196 10.996 19.891 -6.230 1.00 0.00 C ATOM 254 CG2 ILE A 196 13.153 20.603 -7.246 1.00 0.00 C ATOM 255 CD1 ILE A 196 10.966 18.598 -7.068 1.00 0.00 C ATOM 0 H ILE A 196 13.599 18.279 -6.865 1.00 0.00 H new ATOM 0 HA ILE A 196 13.873 19.823 -4.368 1.00 0.00 H new ATOM 0 HB ILE A 196 12.391 21.249 -5.308 1.00 0.00 H new ATOM 0 HG12 ILE A 196 10.453 19.731 -5.298 1.00 0.00 H new ATOM 0 HG13 ILE A 196 10.478 20.684 -6.769 1.00 0.00 H new ATOM 0 HG21 ILE A 196 12.591 21.336 -7.825 1.00 0.00 H new ATOM 0 HG22 ILE A 196 14.155 20.986 -7.051 1.00 0.00 H new ATOM 0 HG23 ILE A 196 13.223 19.672 -7.809 1.00 0.00 H new ATOM 0 HD11 ILE A 196 9.932 18.317 -7.267 1.00 0.00 H new ATOM 0 HD12 ILE A 196 11.485 18.764 -8.012 1.00 0.00 H new ATOM 0 HD13 ILE A 196 11.460 17.797 -6.518 1.00 0.00 H new ATOM 267 N THR A 197 12.159 18.671 -2.924 1.00 0.00 N ATOM 268 CA THR A 197 11.255 17.889 -2.079 1.00 0.00 C ATOM 269 C THR A 197 9.807 18.229 -2.465 1.00 0.00 C ATOM 270 O THR A 197 9.578 19.178 -3.214 1.00 0.00 O ATOM 271 CB THR A 197 11.522 18.230 -0.582 1.00 0.00 C ATOM 272 OG1 THR A 197 12.527 19.230 -0.516 1.00 0.00 O ATOM 273 CG2 THR A 197 12.002 17.000 0.218 1.00 0.00 C ATOM 0 H THR A 197 12.678 19.401 -2.436 1.00 0.00 H new ATOM 0 HA THR A 197 11.423 16.822 -2.224 1.00 0.00 H new ATOM 0 HB THR A 197 10.585 18.574 -0.144 1.00 0.00 H new ATOM 0 HG1 THR A 197 13.394 18.839 -0.752 1.00 0.00 H new ATOM 0 HG21 THR A 197 12.175 17.286 1.256 1.00 0.00 H new ATOM 0 HG22 THR A 197 11.241 16.221 0.179 1.00 0.00 H new ATOM 0 HG23 THR A 197 12.929 16.624 -0.214 1.00 0.00 H new ATOM 281 N PRO A 198 8.831 17.504 -1.969 1.00 0.00 N ATOM 282 CA PRO A 198 7.401 17.789 -2.292 1.00 0.00 C ATOM 283 C PRO A 198 7.055 19.255 -2.039 1.00 0.00 C ATOM 284 O PRO A 198 6.280 19.859 -2.781 1.00 0.00 O ATOM 285 CB PRO A 198 6.621 16.862 -1.343 1.00 0.00 C ATOM 286 CG PRO A 198 7.560 15.741 -1.042 1.00 0.00 C ATOM 287 CD PRO A 198 8.967 16.347 -1.067 1.00 0.00 C ATOM 0 HA PRO A 198 7.165 17.614 -3.342 1.00 0.00 H new ATOM 0 HB2 PRO A 198 6.326 17.385 -0.433 1.00 0.00 H new ATOM 0 HB3 PRO A 198 5.707 16.497 -1.811 1.00 0.00 H new ATOM 0 HG2 PRO A 198 7.342 15.301 -0.069 1.00 0.00 H new ATOM 0 HG3 PRO A 198 7.466 14.945 -1.780 1.00 0.00 H new ATOM 0 HD2 PRO A 198 9.290 16.651 -0.071 1.00 0.00 H new ATOM 0 HD3 PRO A 198 9.704 15.634 -1.438 1.00 0.00 H new ATOM 295 N GLU A 199 7.644 19.814 -0.989 1.00 0.00 N ATOM 296 CA GLU A 199 7.403 21.216 -0.640 1.00 0.00 C ATOM 297 C GLU A 199 8.024 22.136 -1.691 1.00 0.00 C ATOM 298 O GLU A 199 7.673 23.313 -1.785 1.00 0.00 O ATOM 299 CB GLU A 199 7.999 21.512 0.744 1.00 0.00 C ATOM 300 CG GLU A 199 7.639 22.936 1.175 1.00 0.00 C ATOM 301 CD GLU A 199 8.184 23.206 2.573 1.00 0.00 C ATOM 302 OE1 GLU A 199 8.579 22.254 3.227 1.00 0.00 O ATOM 303 OE2 GLU A 199 8.203 24.360 2.969 1.00 0.00 O ATOM 0 H GLU A 199 8.288 19.326 -0.366 1.00 0.00 H new ATOM 0 HA GLU A 199 6.329 21.398 -0.612 1.00 0.00 H new ATOM 0 HB2 GLU A 199 7.620 20.796 1.473 1.00 0.00 H new ATOM 0 HB3 GLU A 199 9.082 21.395 0.715 1.00 0.00 H new ATOM 0 HG2 GLU A 199 8.053 23.655 0.468 1.00 0.00 H new ATOM 0 HG3 GLU A 199 6.557 23.066 1.165 1.00 0.00 H new ATOM 310 N GLY A 200 8.947 21.592 -2.488 1.00 0.00 N ATOM 311 CA GLY A 200 9.613 22.378 -3.534 1.00 0.00 C ATOM 312 C GLY A 200 11.003 22.824 -3.072 1.00 0.00 C ATOM 313 O GLY A 200 11.728 23.479 -3.821 1.00 0.00 O ATOM 0 H GLY A 200 9.249 20.619 -2.432 1.00 0.00 H new ATOM 0 HA2 GLY A 200 9.700 21.783 -4.443 1.00 0.00 H new ATOM 0 HA3 GLY A 200 9.009 23.251 -3.781 1.00 0.00 H new ATOM 317 N GLU A 201 11.380 22.467 -1.835 1.00 0.00 N ATOM 318 CA GLU A 201 12.693 22.847 -1.311 1.00 0.00 C ATOM 319 C GLU A 201 13.807 22.116 -2.058 1.00 0.00 C ATOM 320 O GLU A 201 13.815 20.887 -2.125 1.00 0.00 O ATOM 321 CB GLU A 201 12.767 22.497 0.179 1.00 0.00 C ATOM 322 CG GLU A 201 11.829 23.407 0.972 1.00 0.00 C ATOM 323 CD GLU A 201 11.823 22.994 2.438 1.00 0.00 C ATOM 324 OE1 GLU A 201 12.600 22.123 2.792 1.00 0.00 O ATOM 325 OE2 GLU A 201 11.039 23.552 3.188 1.00 0.00 O ATOM 0 H GLU A 201 10.803 21.925 -1.191 1.00 0.00 H new ATOM 0 HA GLU A 201 12.825 23.920 -1.450 1.00 0.00 H new ATOM 0 HB2 GLU A 201 12.491 21.454 0.331 1.00 0.00 H new ATOM 0 HB3 GLU A 201 13.790 22.612 0.539 1.00 0.00 H new ATOM 0 HG2 GLU A 201 12.150 24.445 0.879 1.00 0.00 H new ATOM 0 HG3 GLU A 201 10.820 23.348 0.564 1.00 0.00 H new ATOM 332 N ILE A 202 14.755 22.878 -2.603 1.00 0.00 N ATOM 333 CA ILE A 202 15.879 22.281 -3.323 1.00 0.00 C ATOM 334 C ILE A 202 16.817 21.621 -2.321 1.00 0.00 C ATOM 335 O ILE A 202 17.153 22.191 -1.283 1.00 0.00 O ATOM 336 CB ILE A 202 16.586 23.367 -4.214 1.00 0.00 C ATOM 337 CG1 ILE A 202 16.463 23.032 -5.746 1.00 0.00 C ATOM 338 CG2 ILE A 202 18.075 23.505 -3.842 1.00 0.00 C ATOM 339 CD1 ILE A 202 15.351 23.867 -6.406 1.00 0.00 C ATOM 0 H ILE A 202 14.768 23.897 -2.561 1.00 0.00 H new ATOM 0 HA ILE A 202 15.533 21.504 -4.004 1.00 0.00 H new ATOM 0 HB ILE A 202 16.077 24.312 -4.021 1.00 0.00 H new ATOM 0 HG12 ILE A 202 17.413 23.229 -6.242 1.00 0.00 H new ATOM 0 HG13 ILE A 202 16.250 21.971 -5.874 1.00 0.00 H new ATOM 0 HG21 ILE A 202 18.539 24.262 -4.474 1.00 0.00 H new ATOM 0 HG22 ILE A 202 18.163 23.801 -2.797 1.00 0.00 H new ATOM 0 HG23 ILE A 202 18.578 22.550 -3.992 1.00 0.00 H new ATOM 0 HD11 ILE A 202 15.287 23.616 -7.465 1.00 0.00 H new ATOM 0 HD12 ILE A 202 14.398 23.650 -5.924 1.00 0.00 H new ATOM 0 HD13 ILE A 202 15.579 24.927 -6.298 1.00 0.00 H new ATOM 351 N TYR A 203 17.219 20.399 -2.649 1.00 0.00 N ATOM 352 CA TYR A 203 18.104 19.635 -1.778 1.00 0.00 C ATOM 353 C TYR A 203 18.795 18.516 -2.572 1.00 0.00 C ATOM 354 O TYR A 203 18.387 18.202 -3.690 1.00 0.00 O ATOM 355 CB TYR A 203 17.318 19.114 -0.548 1.00 0.00 C ATOM 356 CG TYR A 203 16.470 17.887 -0.863 1.00 0.00 C ATOM 357 CD1 TYR A 203 15.360 17.978 -1.722 1.00 0.00 C ATOM 358 CD2 TYR A 203 16.785 16.657 -0.271 1.00 0.00 C ATOM 359 CE1 TYR A 203 14.580 16.848 -1.985 1.00 0.00 C ATOM 360 CE2 TYR A 203 15.999 15.528 -0.530 1.00 0.00 C ATOM 361 CZ TYR A 203 14.895 15.624 -1.386 1.00 0.00 C ATOM 362 OH TYR A 203 14.124 14.508 -1.645 1.00 0.00 O ATOM 0 H TYR A 203 16.948 19.918 -3.507 1.00 0.00 H new ATOM 0 HA TYR A 203 18.896 20.279 -1.396 1.00 0.00 H new ATOM 0 HB2 TYR A 203 18.020 18.869 0.249 1.00 0.00 H new ATOM 0 HB3 TYR A 203 16.673 19.908 -0.172 1.00 0.00 H new ATOM 0 HD1 TYR A 203 15.110 18.924 -2.180 1.00 0.00 H new ATOM 0 HD2 TYR A 203 17.637 16.580 0.388 1.00 0.00 H new ATOM 0 HE1 TYR A 203 13.733 16.920 -2.651 1.00 0.00 H new ATOM 0 HE2 TYR A 203 16.244 14.582 -0.069 1.00 0.00 H new ATOM 0 HH TYR A 203 14.481 13.742 -1.150 1.00 0.00 H new ATOM 372 N TYR A 204 19.870 17.952 -2.011 1.00 0.00 N ATOM 373 CA TYR A 204 20.652 16.910 -2.693 1.00 0.00 C ATOM 374 C TYR A 204 20.385 15.529 -2.068 1.00 0.00 C ATOM 375 O TYR A 204 20.176 15.426 -0.859 1.00 0.00 O ATOM 376 CB TYR A 204 22.147 17.287 -2.560 1.00 0.00 C ATOM 377 CG TYR A 204 22.584 18.208 -3.692 1.00 0.00 C ATOM 378 CD1 TYR A 204 21.887 19.404 -3.958 1.00 0.00 C ATOM 379 CD2 TYR A 204 23.706 17.873 -4.468 1.00 0.00 C ATOM 380 CE1 TYR A 204 22.316 20.248 -4.991 1.00 0.00 C ATOM 381 CE2 TYR A 204 24.128 18.722 -5.495 1.00 0.00 C ATOM 382 CZ TYR A 204 23.435 19.907 -5.757 1.00 0.00 C ATOM 383 OH TYR A 204 23.856 20.741 -6.772 1.00 0.00 O ATOM 0 H TYR A 204 20.220 18.199 -1.085 1.00 0.00 H new ATOM 0 HA TYR A 204 20.366 16.850 -3.743 1.00 0.00 H new ATOM 0 HB2 TYR A 204 22.317 17.778 -1.602 1.00 0.00 H new ATOM 0 HB3 TYR A 204 22.755 16.383 -2.568 1.00 0.00 H new ATOM 0 HD1 TYR A 204 21.023 19.670 -3.366 1.00 0.00 H new ATOM 0 HD2 TYR A 204 24.244 16.957 -4.271 1.00 0.00 H new ATOM 0 HE1 TYR A 204 21.781 21.164 -5.196 1.00 0.00 H new ATOM 0 HE2 TYR A 204 24.992 18.461 -6.088 1.00 0.00 H new ATOM 0 HH TYR A 204 24.647 20.357 -7.204 1.00 0.00 H new ATOM 393 N ILE A 205 20.369 14.466 -2.898 1.00 0.00 N ATOM 394 CA ILE A 205 20.098 13.112 -2.401 1.00 0.00 C ATOM 395 C ILE A 205 21.347 12.235 -2.462 1.00 0.00 C ATOM 396 O ILE A 205 21.969 12.092 -3.516 1.00 0.00 O ATOM 397 CB ILE A 205 19.010 12.453 -3.264 1.00 0.00 C ATOM 398 CG1 ILE A 205 17.927 13.486 -3.616 1.00 0.00 C ATOM 399 CG2 ILE A 205 18.380 11.292 -2.488 1.00 0.00 C ATOM 400 CD1 ILE A 205 16.712 12.781 -4.229 1.00 0.00 C ATOM 0 H ILE A 205 20.539 14.522 -3.902 1.00 0.00 H new ATOM 0 HA ILE A 205 19.773 13.201 -1.364 1.00 0.00 H new ATOM 0 HB ILE A 205 19.457 12.077 -4.184 1.00 0.00 H new ATOM 0 HG12 ILE A 205 17.628 14.032 -2.721 1.00 0.00 H new ATOM 0 HG13 ILE A 205 18.326 14.219 -4.318 1.00 0.00 H new ATOM 0 HG21 ILE A 205 17.608 10.823 -3.098 1.00 0.00 H new ATOM 0 HG22 ILE A 205 19.148 10.557 -2.246 1.00 0.00 H new ATOM 0 HG23 ILE A 205 17.935 11.669 -1.567 1.00 0.00 H new ATOM 0 HD11 ILE A 205 15.949 13.519 -4.476 1.00 0.00 H new ATOM 0 HD12 ILE A 205 17.015 12.256 -5.135 1.00 0.00 H new ATOM 0 HD13 ILE A 205 16.307 12.066 -3.513 1.00 0.00 H new ATOM 412 N ASN A 206 21.677 11.618 -1.326 1.00 0.00 N ATOM 413 CA ASN A 206 22.830 10.711 -1.243 1.00 0.00 C ATOM 414 C ASN A 206 22.334 9.265 -1.263 1.00 0.00 C ATOM 415 O ASN A 206 21.782 8.786 -0.272 1.00 0.00 O ATOM 416 CB ASN A 206 23.627 10.951 0.050 1.00 0.00 C ATOM 417 CG ASN A 206 24.920 10.144 0.014 1.00 0.00 C ATOM 418 OD1 ASN A 206 25.558 10.034 -1.034 1.00 0.00 O ATOM 419 ND2 ASN A 206 25.344 9.566 1.104 1.00 0.00 N ATOM 0 H ASN A 206 21.165 11.728 -0.451 1.00 0.00 H new ATOM 0 HA ASN A 206 23.483 10.902 -2.095 1.00 0.00 H new ATOM 0 HB2 ASN A 206 23.852 12.012 0.158 1.00 0.00 H new ATOM 0 HB3 ASN A 206 23.031 10.662 0.915 1.00 0.00 H new ATOM 0 HD21 ASN A 206 26.206 9.021 1.090 1.00 0.00 H new ATOM 0 HD22 ASN A 206 24.813 9.659 1.970 1.00 0.00 H new ATOM 426 N HIS A 207 22.518 8.567 -2.385 1.00 0.00 N ATOM 427 CA HIS A 207 22.063 7.179 -2.483 1.00 0.00 C ATOM 428 C HIS A 207 23.109 6.237 -1.902 1.00 0.00 C ATOM 429 O HIS A 207 23.005 5.018 -2.032 1.00 0.00 O ATOM 430 CB HIS A 207 21.784 6.811 -3.945 1.00 0.00 C ATOM 431 CG HIS A 207 21.162 7.987 -4.648 1.00 0.00 C ATOM 432 ND1 HIS A 207 21.696 8.521 -5.810 1.00 0.00 N ATOM 433 CD2 HIS A 207 20.050 8.740 -4.364 1.00 0.00 C ATOM 434 CE1 HIS A 207 20.911 9.548 -6.182 1.00 0.00 C ATOM 435 NE2 HIS A 207 19.894 9.726 -5.336 1.00 0.00 N ATOM 0 H HIS A 207 22.970 8.931 -3.224 1.00 0.00 H new ATOM 0 HA HIS A 207 21.140 7.078 -1.912 1.00 0.00 H new ATOM 0 HB2 HIS A 207 22.711 6.525 -4.442 1.00 0.00 H new ATOM 0 HB3 HIS A 207 21.117 5.950 -3.994 1.00 0.00 H new ATOM 0 HD2 HIS A 207 19.396 8.591 -3.517 1.00 0.00 H new ATOM 0 HE1 HIS A 207 21.083 10.155 -7.059 1.00 0.00 H new ATOM 0 HE2 HIS A 207 19.160 10.432 -5.390 1.00 0.00 H new ATOM 443 N LYS A 208 24.113 6.815 -1.248 1.00 0.00 N ATOM 444 CA LYS A 208 25.175 6.022 -0.632 1.00 0.00 C ATOM 445 C LYS A 208 24.788 5.651 0.794 1.00 0.00 C ATOM 446 O LYS A 208 25.439 4.825 1.432 1.00 0.00 O ATOM 447 CB LYS A 208 26.489 6.811 -0.624 1.00 0.00 C ATOM 448 CG LYS A 208 27.022 6.944 -2.055 1.00 0.00 C ATOM 449 CD LYS A 208 28.327 7.743 -2.041 1.00 0.00 C ATOM 450 CE LYS A 208 28.800 7.967 -3.479 1.00 0.00 C ATOM 451 NZ LYS A 208 29.193 6.664 -4.085 1.00 0.00 N ATOM 0 H LYS A 208 24.214 7.823 -1.131 1.00 0.00 H new ATOM 0 HA LYS A 208 25.313 5.111 -1.214 1.00 0.00 H new ATOM 0 HB2 LYS A 208 26.328 7.799 -0.193 1.00 0.00 H new ATOM 0 HB3 LYS A 208 27.224 6.305 0.002 1.00 0.00 H new ATOM 0 HG2 LYS A 208 27.192 5.957 -2.484 1.00 0.00 H new ATOM 0 HG3 LYS A 208 26.285 7.442 -2.684 1.00 0.00 H new ATOM 0 HD2 LYS A 208 28.175 8.701 -1.543 1.00 0.00 H new ATOM 0 HD3 LYS A 208 29.089 7.207 -1.475 1.00 0.00 H new ATOM 0 HE2 LYS A 208 28.006 8.428 -4.066 1.00 0.00 H new ATOM 0 HE3 LYS A 208 29.645 8.655 -3.491 1.00 0.00 H new ATOM 0 HZ1 LYS A 208 29.744 6.836 -4.950 1.00 0.00 H new ATOM 0 HZ2 LYS A 208 29.771 6.126 -3.408 1.00 0.00 H new ATOM 0 HZ3 LYS A 208 28.339 6.119 -4.321 1.00 0.00 H new ATOM 465 N ASN A 209 23.711 6.263 1.281 1.00 0.00 N ATOM 466 CA ASN A 209 23.223 5.989 2.631 1.00 0.00 C ATOM 467 C ASN A 209 21.742 6.336 2.738 1.00 0.00 C ATOM 468 O ASN A 209 21.148 6.242 3.812 1.00 0.00 O ATOM 469 CB ASN A 209 24.006 6.810 3.659 1.00 0.00 C ATOM 470 CG ASN A 209 25.485 6.419 3.638 1.00 0.00 C ATOM 471 OD1 ASN A 209 26.268 6.842 2.676 1.00 0.00 O flip ATOM 472 ND2 ASN A 209 25.940 5.691 4.520 1.00 0.00 N flip ATOM 0 H ASN A 209 23.161 6.949 0.764 1.00 0.00 H new ATOM 0 HA ASN A 209 23.363 4.927 2.834 1.00 0.00 H new ATOM 0 HB2 ASN A 209 23.901 7.873 3.441 1.00 0.00 H new ATOM 0 HB3 ASN A 209 23.594 6.646 4.655 1.00 0.00 H new ATOM 0 HD21 ASN A 209 25.334 5.359 5.271 1.00 0.00 H new ATOM 0 HD22 ASN A 209 26.923 5.419 4.500 1.00 0.00 H new ATOM 479 N LYS A 210 21.151 6.746 1.619 1.00 0.00 N ATOM 480 CA LYS A 210 19.750 7.113 1.595 1.00 0.00 C ATOM 481 C LYS A 210 19.459 8.164 2.665 1.00 0.00 C ATOM 482 O LYS A 210 18.712 7.913 3.610 1.00 0.00 O ATOM 483 CB LYS A 210 18.887 5.872 1.827 1.00 0.00 C ATOM 484 CG LYS A 210 17.421 6.193 1.517 1.00 0.00 C ATOM 485 CD LYS A 210 17.176 6.241 -0.002 1.00 0.00 C ATOM 486 CE LYS A 210 15.675 6.141 -0.283 1.00 0.00 C ATOM 487 NZ LYS A 210 15.165 4.820 0.179 1.00 0.00 N ATOM 0 H LYS A 210 21.626 6.830 0.720 1.00 0.00 H new ATOM 0 HA LYS A 210 19.511 7.536 0.619 1.00 0.00 H new ATOM 0 HB2 LYS A 210 19.232 5.055 1.193 1.00 0.00 H new ATOM 0 HB3 LYS A 210 18.985 5.538 2.860 1.00 0.00 H new ATOM 0 HG2 LYS A 210 16.776 5.439 1.969 1.00 0.00 H new ATOM 0 HG3 LYS A 210 17.153 7.151 1.963 1.00 0.00 H new ATOM 0 HD2 LYS A 210 17.573 7.168 -0.415 1.00 0.00 H new ATOM 0 HD3 LYS A 210 17.703 5.422 -0.492 1.00 0.00 H new ATOM 0 HE2 LYS A 210 15.145 6.945 0.228 1.00 0.00 H new ATOM 0 HE3 LYS A 210 15.486 6.262 -1.350 1.00 0.00 H new ATOM 0 HZ1 LYS A 210 14.340 4.547 -0.393 1.00 0.00 H new ATOM 0 HZ2 LYS A 210 15.911 4.104 0.074 1.00 0.00 H new ATOM 0 HZ3 LYS A 210 14.887 4.886 1.179 1.00 0.00 H new ATOM 501 N THR A 211 20.060 9.346 2.509 1.00 0.00 N ATOM 502 CA THR A 211 19.868 10.440 3.462 1.00 0.00 C ATOM 503 C THR A 211 19.641 11.749 2.714 1.00 0.00 C ATOM 504 O THR A 211 19.853 11.827 1.504 1.00 0.00 O ATOM 505 CB THR A 211 21.102 10.576 4.361 1.00 0.00 C ATOM 506 OG1 THR A 211 22.186 11.079 3.593 1.00 0.00 O ATOM 507 CG2 THR A 211 21.476 9.211 4.939 1.00 0.00 C ATOM 0 H THR A 211 20.683 9.569 1.733 1.00 0.00 H new ATOM 0 HA THR A 211 18.996 10.219 4.077 1.00 0.00 H new ATOM 0 HB THR A 211 20.881 11.261 5.179 1.00 0.00 H new ATOM 0 HG1 THR A 211 22.977 11.169 4.164 1.00 0.00 H new ATOM 0 HG21 THR A 211 22.354 9.314 5.577 1.00 0.00 H new ATOM 0 HG22 THR A 211 20.644 8.824 5.527 1.00 0.00 H new ATOM 0 HG23 THR A 211 21.698 8.520 4.126 1.00 0.00 H new ATOM 515 N THR A 212 19.214 12.777 3.443 1.00 0.00 N ATOM 516 CA THR A 212 18.963 14.092 2.846 1.00 0.00 C ATOM 517 C THR A 212 20.080 15.058 3.249 1.00 0.00 C ATOM 518 O THR A 212 20.480 15.083 4.413 1.00 0.00 O ATOM 519 CB THR A 212 17.620 14.629 3.348 1.00 0.00 C ATOM 520 OG1 THR A 212 17.665 14.771 4.761 1.00 0.00 O ATOM 521 CG2 THR A 212 16.511 13.649 2.967 1.00 0.00 C ATOM 0 H THR A 212 19.034 12.728 4.446 1.00 0.00 H new ATOM 0 HA THR A 212 18.937 14.000 1.760 1.00 0.00 H new ATOM 0 HB THR A 212 17.421 15.600 2.894 1.00 0.00 H new ATOM 0 HG1 THR A 212 18.598 14.767 5.061 1.00 0.00 H new ATOM 0 HG21 THR A 212 15.553 14.028 3.323 1.00 0.00 H new ATOM 0 HG22 THR A 212 16.478 13.540 1.883 1.00 0.00 H new ATOM 0 HG23 THR A 212 16.710 12.679 3.423 1.00 0.00 H new ATOM 529 N SER A 213 20.605 15.838 2.295 1.00 0.00 N ATOM 530 CA SER A 213 21.696 16.774 2.611 1.00 0.00 C ATOM 531 C SER A 213 21.540 18.093 1.834 1.00 0.00 C ATOM 532 O SER A 213 21.445 18.080 0.607 1.00 0.00 O ATOM 533 CB SER A 213 23.034 16.123 2.245 1.00 0.00 C ATOM 534 OG SER A 213 23.246 16.244 0.845 1.00 0.00 O ATOM 0 H SER A 213 20.303 15.843 1.321 1.00 0.00 H new ATOM 0 HA SER A 213 21.662 17.000 3.677 1.00 0.00 H new ATOM 0 HB2 SER A 213 23.847 16.603 2.791 1.00 0.00 H new ATOM 0 HB3 SER A 213 23.032 15.072 2.535 1.00 0.00 H new ATOM 0 HG SER A 213 22.439 16.604 0.422 1.00 0.00 H new ATOM 540 N TRP A 214 21.515 19.233 2.547 1.00 0.00 N ATOM 541 CA TRP A 214 21.372 20.535 1.883 1.00 0.00 C ATOM 542 C TRP A 214 22.711 21.024 1.334 1.00 0.00 C ATOM 543 O TRP A 214 22.778 22.083 0.710 1.00 0.00 O ATOM 544 CB TRP A 214 20.808 21.589 2.852 1.00 0.00 C ATOM 545 CG TRP A 214 19.727 20.965 3.695 1.00 0.00 C ATOM 546 CD1 TRP A 214 19.951 20.141 4.753 1.00 0.00 C ATOM 547 CD2 TRP A 214 18.267 21.085 3.581 1.00 0.00 C ATOM 548 NE1 TRP A 214 18.739 19.756 5.290 1.00 0.00 N ATOM 549 CE2 TRP A 214 17.674 20.306 4.609 1.00 0.00 C ATOM 550 CE3 TRP A 214 17.397 21.780 2.704 1.00 0.00 C ATOM 551 CZ2 TRP A 214 16.288 20.220 4.761 1.00 0.00 C ATOM 552 CZ3 TRP A 214 16.005 21.689 2.862 1.00 0.00 C ATOM 553 CH2 TRP A 214 15.451 20.914 3.885 1.00 0.00 C ATOM 0 H TRP A 214 21.591 19.278 3.563 1.00 0.00 H new ATOM 0 HA TRP A 214 20.676 20.399 1.055 1.00 0.00 H new ATOM 0 HB2 TRP A 214 21.603 21.976 3.489 1.00 0.00 H new ATOM 0 HB3 TRP A 214 20.407 22.435 2.294 1.00 0.00 H new ATOM 0 HD1 TRP A 214 20.922 19.836 5.115 1.00 0.00 H new ATOM 0 HE1 TRP A 214 18.643 19.138 6.095 1.00 0.00 H new ATOM 0 HE3 TRP A 214 17.808 22.384 1.908 1.00 0.00 H new ATOM 0 HZ2 TRP A 214 15.866 19.619 5.553 1.00 0.00 H new ATOM 0 HZ3 TRP A 214 15.355 22.224 2.186 1.00 0.00 H new ATOM 0 HH2 TRP A 214 14.379 20.852 3.997 1.00 0.00 H new