USER MOD reduce.3.24.130724 H: found=0, std=0, add=186, rem=0, adj=8 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= -6.08! C(o=-6.4!,f=-9.2!) USER MOD Set 1.2: A 209 ASN : amide:sc= -1.5 K(o=-6.4,f=-15!) USER MOD Set 1.3: A 211 THR OG1 : rot -59:sc= 1.2 USER MOD Set 2.1: A 194 GLN :FLIP amide:sc= -1.7! F(o=-4.2,f=-0.64!) USER MOD Set 2.2: A 204 TYR OH : rot -52:sc= 1.06 USER MOD Single : A 197 THR OG1 : rot -99:sc= 0.437 USER MOD Single : A 203 TYR OH : rot 180:sc= -0.135 USER MOD Single : A 207 HIS : no HD1:sc= -1.91 X(o=-1.9,f=-1.8) USER MOD Single : A 208 LYS NZ :NH3+ -135:sc= -0.425 (180deg=-2.24!) USER MOD Single : A 210 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 212 THR OG1 : rot 31:sc= 0.167 USER MOD Single : A 213 SER OG : rot -1:sc= 0.889! USER MOD ----------------------------------------------------------------- ATOM 175 N GLY A 191 24.434 8.438 -6.966 1.00 0.00 N ATOM 176 CA GLY A 191 24.637 8.575 -5.516 1.00 0.00 C ATOM 177 C GLY A 191 24.598 10.040 -5.108 1.00 0.00 C ATOM 178 O GLY A 191 24.749 10.372 -3.933 1.00 0.00 O ATOM 0 HA2 GLY A 191 23.865 8.022 -4.981 1.00 0.00 H new ATOM 0 HA3 GLY A 191 25.595 8.138 -5.234 1.00 0.00 H new ATOM 182 N TRP A 192 24.385 10.908 -6.092 1.00 0.00 N ATOM 183 CA TRP A 192 24.324 12.342 -5.848 1.00 0.00 C ATOM 184 C TRP A 192 23.548 13.035 -6.963 1.00 0.00 C ATOM 185 O TRP A 192 24.141 13.622 -7.869 1.00 0.00 O ATOM 186 CB TRP A 192 25.736 12.925 -5.778 1.00 0.00 C ATOM 187 CG TRP A 192 26.420 12.442 -4.540 1.00 0.00 C ATOM 188 CD1 TRP A 192 27.415 11.524 -4.506 1.00 0.00 C ATOM 189 CD2 TRP A 192 26.183 12.838 -3.157 1.00 0.00 C ATOM 190 NE1 TRP A 192 27.796 11.326 -3.191 1.00 0.00 N ATOM 191 CE2 TRP A 192 27.069 12.117 -2.323 1.00 0.00 C ATOM 192 CE3 TRP A 192 25.294 13.746 -2.553 1.00 0.00 C ATOM 193 CZ2 TRP A 192 27.073 12.294 -0.938 1.00 0.00 C ATOM 194 CZ3 TRP A 192 25.298 13.924 -1.161 1.00 0.00 C ATOM 195 CH2 TRP A 192 26.186 13.200 -0.354 1.00 0.00 C ATOM 0 H TRP A 192 24.252 10.641 -7.067 1.00 0.00 H new ATOM 0 HA TRP A 192 23.816 12.508 -4.898 1.00 0.00 H new ATOM 0 HB2 TRP A 192 26.306 12.629 -6.659 1.00 0.00 H new ATOM 0 HB3 TRP A 192 25.691 14.014 -5.779 1.00 0.00 H new ATOM 0 HD1 TRP A 192 27.841 11.028 -5.365 1.00 0.00 H new ATOM 0 HE1 TRP A 192 28.525 10.675 -2.898 1.00 0.00 H new ATOM 0 HE3 TRP A 192 24.604 14.309 -3.164 1.00 0.00 H new ATOM 0 HZ2 TRP A 192 27.759 11.733 -0.321 1.00 0.00 H new ATOM 0 HZ3 TRP A 192 24.612 14.624 -0.708 1.00 0.00 H new ATOM 0 HH2 TRP A 192 26.184 13.343 0.717 1.00 0.00 H new ATOM 206 N GLU A 193 22.218 12.971 -6.888 1.00 0.00 N ATOM 207 CA GLU A 193 21.354 13.606 -7.900 1.00 0.00 C ATOM 208 C GLU A 193 20.512 14.708 -7.252 1.00 0.00 C ATOM 209 O GLU A 193 19.771 14.457 -6.301 1.00 0.00 O ATOM 210 CB GLU A 193 20.441 12.559 -8.562 1.00 0.00 C ATOM 211 CG GLU A 193 19.620 13.210 -9.677 1.00 0.00 C ATOM 212 CD GLU A 193 18.753 12.155 -10.355 1.00 0.00 C ATOM 213 OE1 GLU A 193 18.654 11.065 -9.818 1.00 0.00 O ATOM 214 OE2 GLU A 193 18.197 12.455 -11.399 1.00 0.00 O ATOM 0 H GLU A 193 21.712 12.490 -6.144 1.00 0.00 H new ATOM 0 HA GLU A 193 21.986 14.049 -8.670 1.00 0.00 H new ATOM 0 HB2 GLU A 193 21.042 11.746 -8.969 1.00 0.00 H new ATOM 0 HB3 GLU A 193 19.776 12.122 -7.817 1.00 0.00 H new ATOM 0 HG2 GLU A 193 18.993 14.002 -9.266 1.00 0.00 H new ATOM 0 HG3 GLU A 193 20.283 13.675 -10.407 1.00 0.00 H new ATOM 221 N GLN A 194 20.639 15.931 -7.768 1.00 0.00 N ATOM 222 CA GLN A 194 19.893 17.069 -7.222 1.00 0.00 C ATOM 223 C GLN A 194 18.418 16.975 -7.579 1.00 0.00 C ATOM 224 O GLN A 194 18.060 16.673 -8.717 1.00 0.00 O ATOM 225 CB GLN A 194 20.480 18.384 -7.745 1.00 0.00 C ATOM 226 CG GLN A 194 19.740 19.579 -7.133 1.00 0.00 C ATOM 227 CD GLN A 194 20.324 20.882 -7.663 1.00 0.00 C ATOM 228 OE1 GLN A 194 21.516 20.884 -8.193 1.00 0.00 O flip ATOM 229 NE2 GLN A 194 19.682 21.929 -7.582 1.00 0.00 N flip ATOM 0 H GLN A 194 21.245 16.160 -8.556 1.00 0.00 H new ATOM 0 HA GLN A 194 19.982 17.046 -6.136 1.00 0.00 H new ATOM 0 HB2 GLN A 194 21.540 18.440 -7.499 1.00 0.00 H new ATOM 0 HB3 GLN A 194 20.403 18.418 -8.832 1.00 0.00 H new ATOM 0 HG2 GLN A 194 18.679 19.522 -7.374 1.00 0.00 H new ATOM 0 HG3 GLN A 194 19.822 19.550 -6.046 1.00 0.00 H new ATOM 0 HE21 GLN A 194 18.750 21.925 -7.167 1.00 0.00 H new ATOM 0 HE22 GLN A 194 20.082 22.801 -7.930 1.00 0.00 H new ATOM 238 N ALA A 195 17.563 17.238 -6.594 1.00 0.00 N ATOM 239 CA ALA A 195 16.122 17.179 -6.821 1.00 0.00 C ATOM 240 C ALA A 195 15.354 17.834 -5.674 1.00 0.00 C ATOM 241 O ALA A 195 15.919 18.135 -4.624 1.00 0.00 O ATOM 242 CB ALA A 195 15.675 15.721 -6.995 1.00 0.00 C ATOM 0 H ALA A 195 17.837 17.490 -5.645 1.00 0.00 H new ATOM 0 HA ALA A 195 15.900 17.732 -7.733 1.00 0.00 H new ATOM 0 HB1 ALA A 195 14.599 15.688 -7.164 1.00 0.00 H new ATOM 0 HB2 ALA A 195 16.190 15.282 -7.850 1.00 0.00 H new ATOM 0 HB3 ALA A 195 15.919 15.156 -6.095 1.00 0.00 H new ATOM 248 N ILE A 196 14.064 18.081 -5.903 1.00 0.00 N ATOM 249 CA ILE A 196 13.215 18.740 -4.906 1.00 0.00 C ATOM 250 C ILE A 196 12.516 17.730 -3.971 1.00 0.00 C ATOM 251 O ILE A 196 12.037 16.688 -4.421 1.00 0.00 O ATOM 252 CB ILE A 196 12.150 19.618 -5.638 1.00 0.00 C ATOM 253 CG1 ILE A 196 10.791 18.897 -5.802 1.00 0.00 C ATOM 254 CG2 ILE A 196 12.639 20.006 -7.045 1.00 0.00 C ATOM 255 CD1 ILE A 196 10.922 17.613 -6.645 1.00 0.00 C ATOM 0 H ILE A 196 13.583 17.836 -6.768 1.00 0.00 H new ATOM 0 HA ILE A 196 13.854 19.364 -4.281 1.00 0.00 H new ATOM 0 HB ILE A 196 12.013 20.499 -5.012 1.00 0.00 H new ATOM 0 HG12 ILE A 196 10.391 18.647 -4.819 1.00 0.00 H new ATOM 0 HG13 ILE A 196 10.077 19.571 -6.275 1.00 0.00 H new ATOM 0 HG21 ILE A 196 11.883 20.617 -7.537 1.00 0.00 H new ATOM 0 HG22 ILE A 196 13.567 20.572 -6.964 1.00 0.00 H new ATOM 0 HG23 ILE A 196 12.814 19.104 -7.631 1.00 0.00 H new ATOM 0 HD11 ILE A 196 9.946 17.137 -6.736 1.00 0.00 H new ATOM 0 HD12 ILE A 196 11.297 17.866 -7.637 1.00 0.00 H new ATOM 0 HD13 ILE A 196 11.616 16.928 -6.159 1.00 0.00 H new ATOM 267 N THR A 197 12.418 18.070 -2.676 1.00 0.00 N ATOM 268 CA THR A 197 11.724 17.207 -1.718 1.00 0.00 C ATOM 269 C THR A 197 10.214 17.457 -1.874 1.00 0.00 C ATOM 270 O THR A 197 9.818 18.390 -2.570 1.00 0.00 O ATOM 271 CB THR A 197 12.195 17.570 -0.277 1.00 0.00 C ATOM 272 OG1 THR A 197 13.290 18.469 -0.378 1.00 0.00 O ATOM 273 CG2 THR A 197 12.656 16.332 0.540 1.00 0.00 C ATOM 0 H THR A 197 12.806 18.925 -2.276 1.00 0.00 H new ATOM 0 HA THR A 197 11.943 16.155 -1.898 1.00 0.00 H new ATOM 0 HB THR A 197 11.345 18.011 0.244 1.00 0.00 H new ATOM 0 HG1 THR A 197 14.130 17.975 -0.274 1.00 0.00 H new ATOM 0 HG21 THR A 197 12.972 16.649 1.534 1.00 0.00 H new ATOM 0 HG22 THR A 197 11.830 15.627 0.630 1.00 0.00 H new ATOM 0 HG23 THR A 197 13.490 15.850 0.031 1.00 0.00 H new ATOM 281 N PRO A 198 9.365 16.685 -1.242 1.00 0.00 N ATOM 282 CA PRO A 198 7.891 16.903 -1.343 1.00 0.00 C ATOM 283 C PRO A 198 7.517 18.352 -1.018 1.00 0.00 C ATOM 284 O PRO A 198 6.522 18.877 -1.515 1.00 0.00 O ATOM 285 CB PRO A 198 7.306 15.941 -0.298 1.00 0.00 C ATOM 286 CG PRO A 198 8.328 14.862 -0.152 1.00 0.00 C ATOM 287 CD PRO A 198 9.688 15.529 -0.389 1.00 0.00 C ATOM 0 HA PRO A 198 7.512 16.721 -2.349 1.00 0.00 H new ATOM 0 HB2 PRO A 198 7.129 16.448 0.650 1.00 0.00 H new ATOM 0 HB3 PRO A 198 6.349 15.536 -0.626 1.00 0.00 H new ATOM 0 HG2 PRO A 198 8.282 14.413 0.840 1.00 0.00 H new ATOM 0 HG3 PRO A 198 8.156 14.062 -0.872 1.00 0.00 H new ATOM 0 HD2 PRO A 198 10.151 15.839 0.548 1.00 0.00 H new ATOM 0 HD3 PRO A 198 10.386 14.851 -0.880 1.00 0.00 H new ATOM 295 N GLU A 199 8.322 18.983 -0.169 1.00 0.00 N ATOM 296 CA GLU A 199 8.068 20.372 0.229 1.00 0.00 C ATOM 297 C GLU A 199 8.350 21.335 -0.926 1.00 0.00 C ATOM 298 O GLU A 199 7.898 22.479 -0.913 1.00 0.00 O ATOM 299 CB GLU A 199 8.931 20.726 1.447 1.00 0.00 C ATOM 300 CG GLU A 199 8.593 22.137 1.938 1.00 0.00 C ATOM 301 CD GLU A 199 9.373 22.441 3.213 1.00 0.00 C ATOM 302 OE1 GLU A 199 10.280 21.687 3.523 1.00 0.00 O ATOM 303 OE2 GLU A 199 9.046 23.420 3.865 1.00 0.00 O ATOM 0 H GLU A 199 9.149 18.564 0.256 1.00 0.00 H new ATOM 0 HA GLU A 199 7.016 20.471 0.495 1.00 0.00 H new ATOM 0 HB2 GLU A 199 8.761 20.004 2.246 1.00 0.00 H new ATOM 0 HB3 GLU A 199 9.987 20.667 1.184 1.00 0.00 H new ATOM 0 HG2 GLU A 199 8.838 22.868 1.168 1.00 0.00 H new ATOM 0 HG3 GLU A 199 7.523 22.220 2.127 1.00 0.00 H new ATOM 310 N GLY A 200 9.098 20.869 -1.927 1.00 0.00 N ATOM 311 CA GLY A 200 9.425 21.715 -3.083 1.00 0.00 C ATOM 312 C GLY A 200 10.758 22.443 -2.869 1.00 0.00 C ATOM 313 O GLY A 200 11.194 23.210 -3.727 1.00 0.00 O ATOM 0 H GLY A 200 9.485 19.926 -1.965 1.00 0.00 H new ATOM 0 HA2 GLY A 200 9.481 21.102 -3.983 1.00 0.00 H new ATOM 0 HA3 GLY A 200 8.630 22.443 -3.242 1.00 0.00 H new ATOM 317 N GLU A 201 11.408 22.199 -1.723 1.00 0.00 N ATOM 318 CA GLU A 201 12.688 22.844 -1.432 1.00 0.00 C ATOM 319 C GLU A 201 13.821 22.087 -2.124 1.00 0.00 C ATOM 320 O GLU A 201 14.013 20.894 -1.889 1.00 0.00 O ATOM 321 CB GLU A 201 12.907 22.863 0.087 1.00 0.00 C ATOM 322 CG GLU A 201 14.206 23.595 0.434 1.00 0.00 C ATOM 323 CD GLU A 201 14.355 23.711 1.947 1.00 0.00 C ATOM 324 OE1 GLU A 201 13.363 23.539 2.636 1.00 0.00 O ATOM 325 OE2 GLU A 201 15.460 23.965 2.394 1.00 0.00 O ATOM 0 H GLU A 201 11.072 21.569 -0.995 1.00 0.00 H new ATOM 0 HA GLU A 201 12.678 23.868 -1.806 1.00 0.00 H new ATOM 0 HB2 GLU A 201 12.065 23.354 0.575 1.00 0.00 H new ATOM 0 HB3 GLU A 201 12.945 21.842 0.467 1.00 0.00 H new ATOM 0 HG2 GLU A 201 15.058 23.057 0.017 1.00 0.00 H new ATOM 0 HG3 GLU A 201 14.204 24.588 -0.016 1.00 0.00 H new ATOM 332 N ILE A 202 14.555 22.775 -3.001 1.00 0.00 N ATOM 333 CA ILE A 202 15.643 22.131 -3.728 1.00 0.00 C ATOM 334 C ILE A 202 16.767 21.774 -2.767 1.00 0.00 C ATOM 335 O ILE A 202 17.192 22.581 -1.944 1.00 0.00 O ATOM 336 CB ILE A 202 16.115 23.040 -4.908 1.00 0.00 C ATOM 337 CG1 ILE A 202 16.339 22.208 -6.202 1.00 0.00 C ATOM 338 CG2 ILE A 202 17.420 23.777 -4.554 1.00 0.00 C ATOM 339 CD1 ILE A 202 16.200 23.107 -7.430 1.00 0.00 C ATOM 0 H ILE A 202 14.417 23.762 -3.221 1.00 0.00 H new ATOM 0 HA ILE A 202 15.294 21.198 -4.171 1.00 0.00 H new ATOM 0 HB ILE A 202 15.326 23.771 -5.083 1.00 0.00 H new ATOM 0 HG12 ILE A 202 17.329 21.752 -6.185 1.00 0.00 H new ATOM 0 HG13 ILE A 202 15.615 21.395 -6.252 1.00 0.00 H new ATOM 0 HG21 ILE A 202 17.724 24.402 -5.394 1.00 0.00 H new ATOM 0 HG22 ILE A 202 17.258 24.403 -3.676 1.00 0.00 H new ATOM 0 HG23 ILE A 202 18.203 23.049 -4.341 1.00 0.00 H new ATOM 0 HD11 ILE A 202 16.358 22.517 -8.333 1.00 0.00 H new ATOM 0 HD12 ILE A 202 15.201 23.542 -7.451 1.00 0.00 H new ATOM 0 HD13 ILE A 202 16.942 23.904 -7.383 1.00 0.00 H new ATOM 351 N TYR A 203 17.217 20.532 -2.888 1.00 0.00 N ATOM 352 CA TYR A 203 18.270 20.005 -2.035 1.00 0.00 C ATOM 353 C TYR A 203 18.945 18.827 -2.752 1.00 0.00 C ATOM 354 O TYR A 203 18.449 18.368 -3.781 1.00 0.00 O ATOM 355 CB TYR A 203 17.678 19.608 -0.662 1.00 0.00 C ATOM 356 CG TYR A 203 17.006 18.247 -0.715 1.00 0.00 C ATOM 357 CD1 TYR A 203 15.779 18.076 -1.382 1.00 0.00 C ATOM 358 CD2 TYR A 203 17.610 17.152 -0.095 1.00 0.00 C ATOM 359 CE1 TYR A 203 15.172 16.818 -1.425 1.00 0.00 C ATOM 360 CE2 TYR A 203 17.004 15.895 -0.128 1.00 0.00 C ATOM 361 CZ TYR A 203 15.785 15.724 -0.796 1.00 0.00 C ATOM 362 OH TYR A 203 15.191 14.478 -0.839 1.00 0.00 O ATOM 0 H TYR A 203 16.864 19.867 -3.576 1.00 0.00 H new ATOM 0 HA TYR A 203 19.032 20.761 -1.845 1.00 0.00 H new ATOM 0 HB2 TYR A 203 18.471 19.594 0.086 1.00 0.00 H new ATOM 0 HB3 TYR A 203 16.954 20.360 -0.346 1.00 0.00 H new ATOM 0 HD1 TYR A 203 15.305 18.919 -1.862 1.00 0.00 H new ATOM 0 HD2 TYR A 203 18.554 17.278 0.414 1.00 0.00 H new ATOM 0 HE1 TYR A 203 14.233 16.688 -1.942 1.00 0.00 H new ATOM 0 HE2 TYR A 203 17.475 15.055 0.361 1.00 0.00 H new ATOM 0 HH TYR A 203 15.748 13.833 -0.355 1.00 0.00 H new ATOM 372 N TYR A 204 20.086 18.358 -2.244 1.00 0.00 N ATOM 373 CA TYR A 204 20.820 17.260 -2.896 1.00 0.00 C ATOM 374 C TYR A 204 20.491 15.902 -2.240 1.00 0.00 C ATOM 375 O TYR A 204 20.305 15.825 -1.027 1.00 0.00 O ATOM 376 CB TYR A 204 22.331 17.578 -2.814 1.00 0.00 C ATOM 377 CG TYR A 204 22.760 18.483 -3.967 1.00 0.00 C ATOM 378 CD1 TYR A 204 22.020 19.638 -4.301 1.00 0.00 C ATOM 379 CD2 TYR A 204 23.918 18.170 -4.695 1.00 0.00 C ATOM 380 CE1 TYR A 204 22.440 20.461 -5.348 1.00 0.00 C ATOM 381 CE2 TYR A 204 24.332 19.000 -5.744 1.00 0.00 C ATOM 382 CZ TYR A 204 23.597 20.144 -6.069 1.00 0.00 C ATOM 383 OH TYR A 204 24.013 20.961 -7.101 1.00 0.00 O ATOM 0 H TYR A 204 20.522 18.713 -1.393 1.00 0.00 H new ATOM 0 HA TYR A 204 20.519 17.179 -3.940 1.00 0.00 H new ATOM 0 HB2 TYR A 204 22.554 18.063 -1.863 1.00 0.00 H new ATOM 0 HB3 TYR A 204 22.904 16.651 -2.841 1.00 0.00 H new ATOM 0 HD1 TYR A 204 21.127 19.886 -3.746 1.00 0.00 H new ATOM 0 HD2 TYR A 204 24.490 17.289 -4.446 1.00 0.00 H new ATOM 0 HE1 TYR A 204 21.871 21.343 -5.602 1.00 0.00 H new ATOM 0 HE2 TYR A 204 25.222 18.756 -6.304 1.00 0.00 H new ATOM 0 HH TYR A 204 23.268 21.111 -7.720 1.00 0.00 H new ATOM 393 N ILE A 205 20.391 14.831 -3.059 1.00 0.00 N ATOM 394 CA ILE A 205 20.047 13.494 -2.539 1.00 0.00 C ATOM 395 C ILE A 205 21.243 12.551 -2.591 1.00 0.00 C ATOM 396 O ILE A 205 21.874 12.383 -3.632 1.00 0.00 O ATOM 397 CB ILE A 205 18.931 12.855 -3.395 1.00 0.00 C ATOM 398 CG1 ILE A 205 17.719 13.797 -3.502 1.00 0.00 C ATOM 399 CG2 ILE A 205 18.488 11.545 -2.739 1.00 0.00 C ATOM 400 CD1 ILE A 205 16.736 13.276 -4.561 1.00 0.00 C ATOM 0 H ILE A 205 20.542 14.867 -4.067 1.00 0.00 H new ATOM 0 HA ILE A 205 19.723 13.632 -1.508 1.00 0.00 H new ATOM 0 HB ILE A 205 19.320 12.669 -4.396 1.00 0.00 H new ATOM 0 HG12 ILE A 205 17.219 13.870 -2.536 1.00 0.00 H new ATOM 0 HG13 ILE A 205 18.051 14.801 -3.766 1.00 0.00 H new ATOM 0 HG21 ILE A 205 17.700 11.087 -3.337 1.00 0.00 H new ATOM 0 HG22 ILE A 205 19.337 10.865 -2.675 1.00 0.00 H new ATOM 0 HG23 ILE A 205 18.111 11.749 -1.737 1.00 0.00 H new ATOM 0 HD11 ILE A 205 15.882 13.950 -4.628 1.00 0.00 H new ATOM 0 HD12 ILE A 205 17.236 13.226 -5.528 1.00 0.00 H new ATOM 0 HD13 ILE A 205 16.391 12.281 -4.279 1.00 0.00 H new ATOM 412 N ASN A 206 21.513 11.902 -1.458 1.00 0.00 N ATOM 413 CA ASN A 206 22.604 10.927 -1.365 1.00 0.00 C ATOM 414 C ASN A 206 22.002 9.525 -1.312 1.00 0.00 C ATOM 415 O ASN A 206 21.471 9.116 -0.278 1.00 0.00 O ATOM 416 CB ASN A 206 23.447 11.168 -0.102 1.00 0.00 C ATOM 417 CG ASN A 206 24.753 10.385 -0.191 1.00 0.00 C ATOM 418 OD1 ASN A 206 25.354 10.294 -1.262 1.00 0.00 O ATOM 419 ND2 ASN A 206 25.228 9.811 0.879 1.00 0.00 N ATOM 0 H ASN A 206 20.992 12.033 -0.591 1.00 0.00 H new ATOM 0 HA ASN A 206 23.252 11.033 -2.235 1.00 0.00 H new ATOM 0 HB2 ASN A 206 23.658 12.232 0.007 1.00 0.00 H new ATOM 0 HB3 ASN A 206 22.889 10.861 0.782 1.00 0.00 H new ATOM 0 HD21 ASN A 206 26.100 9.284 0.831 1.00 0.00 H new ATOM 0 HD22 ASN A 206 24.727 9.889 1.764 1.00 0.00 H new ATOM 426 N HIS A 207 22.065 8.787 -2.422 1.00 0.00 N ATOM 427 CA HIS A 207 21.496 7.436 -2.451 1.00 0.00 C ATOM 428 C HIS A 207 22.531 6.419 -1.988 1.00 0.00 C ATOM 429 O HIS A 207 22.349 5.214 -2.164 1.00 0.00 O ATOM 430 CB HIS A 207 21.026 7.072 -3.863 1.00 0.00 C ATOM 431 CG HIS A 207 19.955 8.028 -4.310 1.00 0.00 C ATOM 432 ND1 HIS A 207 18.634 7.910 -3.907 1.00 0.00 N ATOM 433 CD2 HIS A 207 20.000 9.129 -5.129 1.00 0.00 C ATOM 434 CE1 HIS A 207 17.944 8.913 -4.481 1.00 0.00 C ATOM 435 NE2 HIS A 207 18.730 9.686 -5.236 1.00 0.00 N ATOM 0 H HIS A 207 22.494 9.092 -3.296 1.00 0.00 H new ATOM 0 HA HIS A 207 20.639 7.418 -1.778 1.00 0.00 H new ATOM 0 HB2 HIS A 207 21.867 7.106 -4.555 1.00 0.00 H new ATOM 0 HB3 HIS A 207 20.643 6.052 -3.876 1.00 0.00 H new ATOM 0 HD2 HIS A 207 20.887 9.506 -5.616 1.00 0.00 H new ATOM 0 HE1 HIS A 207 16.884 9.073 -4.348 1.00 0.00 H new ATOM 0 HE2 HIS A 207 18.457 10.508 -5.775 1.00 0.00 H new ATOM 443 N LYS A 208 23.616 6.910 -1.394 1.00 0.00 N ATOM 444 CA LYS A 208 24.672 6.026 -0.904 1.00 0.00 C ATOM 445 C LYS A 208 24.336 5.525 0.495 1.00 0.00 C ATOM 446 O LYS A 208 24.946 4.575 0.985 1.00 0.00 O ATOM 447 CB LYS A 208 26.018 6.761 -0.867 1.00 0.00 C ATOM 448 CG LYS A 208 26.525 7.009 -2.292 1.00 0.00 C ATOM 449 CD LYS A 208 27.864 7.746 -2.235 1.00 0.00 C ATOM 450 CE LYS A 208 28.366 8.010 -3.655 1.00 0.00 C ATOM 451 NZ LYS A 208 29.647 8.768 -3.590 1.00 0.00 N ATOM 0 H LYS A 208 23.787 7.904 -1.241 1.00 0.00 H new ATOM 0 HA LYS A 208 24.746 5.179 -1.586 1.00 0.00 H new ATOM 0 HB2 LYS A 208 25.908 7.710 -0.342 1.00 0.00 H new ATOM 0 HB3 LYS A 208 26.747 6.172 -0.311 1.00 0.00 H new ATOM 0 HG2 LYS A 208 26.641 6.062 -2.818 1.00 0.00 H new ATOM 0 HG3 LYS A 208 25.797 7.597 -2.851 1.00 0.00 H new ATOM 0 HD2 LYS A 208 27.750 8.688 -1.698 1.00 0.00 H new ATOM 0 HD3 LYS A 208 28.594 7.152 -1.685 1.00 0.00 H new ATOM 0 HE2 LYS A 208 28.514 7.067 -4.182 1.00 0.00 H new ATOM 0 HE3 LYS A 208 27.623 8.576 -4.217 1.00 0.00 H new ATOM 0 HZ1 LYS A 208 29.626 9.545 -4.281 1.00 0.00 H new ATOM 0 HZ2 LYS A 208 29.772 9.158 -2.634 1.00 0.00 H new ATOM 0 HZ3 LYS A 208 30.439 8.131 -3.810 1.00 0.00 H new ATOM 465 N ASN A 209 23.366 6.173 1.136 1.00 0.00 N ATOM 466 CA ASN A 209 22.960 5.785 2.484 1.00 0.00 C ATOM 467 C ASN A 209 21.499 6.146 2.733 1.00 0.00 C ATOM 468 O ASN A 209 20.999 6.011 3.849 1.00 0.00 O ATOM 469 CB ASN A 209 23.853 6.481 3.511 1.00 0.00 C ATOM 470 CG ASN A 209 23.706 8.000 3.386 1.00 0.00 C ATOM 471 OD1 ASN A 209 23.002 8.480 2.496 1.00 0.00 O ATOM 472 ND2 ASN A 209 24.336 8.795 4.218 1.00 0.00 N ATOM 0 H ASN A 209 22.850 6.963 0.748 1.00 0.00 H new ATOM 0 HA ASN A 209 23.068 4.705 2.583 1.00 0.00 H new ATOM 0 HB2 ASN A 209 23.581 6.162 4.517 1.00 0.00 H new ATOM 0 HB3 ASN A 209 24.893 6.194 3.356 1.00 0.00 H new ATOM 0 HD21 ASN A 209 24.242 9.807 4.127 1.00 0.00 H new ATOM 0 HD22 ASN A 209 24.920 8.402 4.956 1.00 0.00 H new ATOM 479 N LYS A 210 20.815 6.593 1.684 1.00 0.00 N ATOM 480 CA LYS A 210 19.407 6.956 1.806 1.00 0.00 C ATOM 481 C LYS A 210 19.232 8.073 2.840 1.00 0.00 C ATOM 482 O LYS A 210 18.498 7.927 3.817 1.00 0.00 O ATOM 483 CB LYS A 210 18.602 5.696 2.207 1.00 0.00 C ATOM 484 CG LYS A 210 17.231 5.660 1.513 1.00 0.00 C ATOM 485 CD LYS A 210 16.398 6.873 1.937 1.00 0.00 C ATOM 486 CE LYS A 210 15.038 6.818 1.240 1.00 0.00 C ATOM 487 NZ LYS A 210 14.208 7.977 1.673 1.00 0.00 N ATOM 0 H LYS A 210 21.207 6.712 0.750 1.00 0.00 H new ATOM 0 HA LYS A 210 19.036 7.330 0.852 1.00 0.00 H new ATOM 0 HB2 LYS A 210 19.168 4.802 1.944 1.00 0.00 H new ATOM 0 HB3 LYS A 210 18.464 5.679 3.288 1.00 0.00 H new ATOM 0 HG2 LYS A 210 17.362 5.658 0.431 1.00 0.00 H new ATOM 0 HG3 LYS A 210 16.707 4.740 1.772 1.00 0.00 H new ATOM 0 HD2 LYS A 210 16.266 6.878 3.019 1.00 0.00 H new ATOM 0 HD3 LYS A 210 16.917 7.795 1.675 1.00 0.00 H new ATOM 0 HE2 LYS A 210 15.171 6.837 0.158 1.00 0.00 H new ATOM 0 HE3 LYS A 210 14.531 5.884 1.482 1.00 0.00 H new ATOM 0 HZ1 LYS A 210 13.283 7.938 1.198 1.00 0.00 H new ATOM 0 HZ2 LYS A 210 14.070 7.940 2.703 1.00 0.00 H new ATOM 0 HZ3 LYS A 210 14.690 8.863 1.420 1.00 0.00 H new ATOM 501 N THR A 211 19.917 9.195 2.611 1.00 0.00 N ATOM 502 CA THR A 211 19.842 10.343 3.516 1.00 0.00 C ATOM 503 C THR A 211 19.730 11.635 2.716 1.00 0.00 C ATOM 504 O THR A 211 19.985 11.656 1.512 1.00 0.00 O ATOM 505 CB THR A 211 21.093 10.406 4.397 1.00 0.00 C ATOM 506 OG1 THR A 211 22.225 10.686 3.584 1.00 0.00 O ATOM 507 CG2 THR A 211 21.299 9.071 5.117 1.00 0.00 C ATOM 0 H THR A 211 20.529 9.333 1.807 1.00 0.00 H new ATOM 0 HA THR A 211 18.960 10.227 4.146 1.00 0.00 H new ATOM 0 HB THR A 211 20.968 11.193 5.141 1.00 0.00 H new ATOM 0 HG1 THR A 211 22.325 9.983 2.909 1.00 0.00 H new ATOM 0 HG21 THR A 211 22.191 9.128 5.740 1.00 0.00 H new ATOM 0 HG22 THR A 211 20.432 8.857 5.743 1.00 0.00 H new ATOM 0 HG23 THR A 211 21.420 8.276 4.381 1.00 0.00 H new ATOM 515 N THR A 212 19.348 12.716 3.392 1.00 0.00 N ATOM 516 CA THR A 212 19.204 14.018 2.734 1.00 0.00 C ATOM 517 C THR A 212 20.362 14.941 3.130 1.00 0.00 C ATOM 518 O THR A 212 20.721 15.015 4.305 1.00 0.00 O ATOM 519 CB THR A 212 17.887 14.665 3.170 1.00 0.00 C ATOM 520 OG1 THR A 212 17.922 14.881 4.574 1.00 0.00 O ATOM 521 CG2 THR A 212 16.716 13.743 2.825 1.00 0.00 C ATOM 0 H THR A 212 19.133 12.720 4.389 1.00 0.00 H new ATOM 0 HA THR A 212 19.211 13.869 1.654 1.00 0.00 H new ATOM 0 HB THR A 212 17.757 15.614 2.651 1.00 0.00 H new ATOM 0 HG1 THR A 212 18.846 15.045 4.857 1.00 0.00 H new ATOM 0 HG21 THR A 212 15.782 14.209 3.138 1.00 0.00 H new ATOM 0 HG22 THR A 212 16.693 13.571 1.749 1.00 0.00 H new ATOM 0 HG23 THR A 212 16.838 12.791 3.342 1.00 0.00 H new ATOM 529 N SER A 213 20.945 15.650 2.154 1.00 0.00 N ATOM 530 CA SER A 213 22.060 16.568 2.439 1.00 0.00 C ATOM 531 C SER A 213 21.753 17.961 1.869 1.00 0.00 C ATOM 532 O SER A 213 21.614 18.116 0.656 1.00 0.00 O ATOM 533 CB SER A 213 23.346 16.030 1.802 1.00 0.00 C ATOM 534 OG SER A 213 23.300 16.248 0.398 1.00 0.00 O ATOM 0 H SER A 213 20.669 15.608 1.173 1.00 0.00 H new ATOM 0 HA SER A 213 22.190 16.643 3.519 1.00 0.00 H new ATOM 0 HB2 SER A 213 24.215 16.529 2.231 1.00 0.00 H new ATOM 0 HB3 SER A 213 23.453 14.966 2.013 1.00 0.00 H new ATOM 0 HG SER A 213 22.454 16.682 0.162 1.00 0.00 H new ATOM 540 N TRP A 214 21.653 18.972 2.745 1.00 0.00 N ATOM 541 CA TRP A 214 21.362 20.344 2.303 1.00 0.00 C ATOM 542 C TRP A 214 22.654 21.167 2.171 1.00 0.00 C ATOM 543 O TRP A 214 22.763 22.232 2.778 1.00 0.00 O ATOM 544 CB TRP A 214 20.432 21.046 3.308 1.00 0.00 C ATOM 545 CG TRP A 214 19.362 20.082 3.750 1.00 0.00 C ATOM 546 CD1 TRP A 214 19.574 19.018 4.568 1.00 0.00 C ATOM 547 CD2 TRP A 214 17.928 20.060 3.419 1.00 0.00 C ATOM 548 NE1 TRP A 214 18.380 18.351 4.757 1.00 0.00 N ATOM 549 CE2 TRP A 214 17.340 18.948 4.079 1.00 0.00 C ATOM 550 CE3 TRP A 214 17.079 20.874 2.629 1.00 0.00 C ATOM 551 CZ2 TRP A 214 15.980 18.655 3.959 1.00 0.00 C ATOM 552 CZ3 TRP A 214 15.712 20.576 2.514 1.00 0.00 C ATOM 553 CH2 TRP A 214 15.165 19.472 3.176 1.00 0.00 C ATOM 0 H TRP A 214 21.768 18.868 3.753 1.00 0.00 H new ATOM 0 HA TRP A 214 20.876 20.278 1.330 1.00 0.00 H new ATOM 0 HB2 TRP A 214 21.003 21.393 4.169 1.00 0.00 H new ATOM 0 HB3 TRP A 214 19.979 21.925 2.850 1.00 0.00 H new ATOM 0 HD1 TRP A 214 20.523 18.739 5.001 1.00 0.00 H new ATOM 0 HE1 TRP A 214 18.280 17.514 5.331 1.00 0.00 H new ATOM 0 HE3 TRP A 214 17.486 21.730 2.112 1.00 0.00 H new ATOM 0 HZ2 TRP A 214 15.562 17.800 4.470 1.00 0.00 H new ATOM 0 HZ3 TRP A 214 15.077 21.205 1.909 1.00 0.00 H new ATOM 0 HH2 TRP A 214 14.112 19.252 3.081 1.00 0.00 H new