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 207 HIS : no HD1:sc= 0.306 K(o=0.7,f=-1.6) USER MOD Set 1.2: A 210 LYS NZ :NH3+ 174:sc= 0.396 (180deg=0) USER MOD Set 2.1: A 194 GLN : amide:sc= -3.68! C(o=-2.8!,f=-12!) USER MOD Set 2.2: A 204 TYR OH : rot -63:sc= 0.894 USER MOD Single : A 197 THR OG1 : rot -95:sc= 1.78 USER MOD Single : A 203 TYR OH : rot 180:sc= -0.155 USER MOD Single : A 206 ASN : amide:sc= -3.19 K(o=-3.2,f=-8.5!) USER MOD Single : A 208 LYS NZ :NH3+ -101:sc= -2.47! (180deg=-4.35!) USER MOD Single : A 209 ASN : amide:sc= -1.96! C(o=-2!,f=-4.5!) USER MOD Single : A 211 THR OG1 : rot 180:sc= -0.0442 USER MOD Single : A 212 THR OG1 : rot 16:sc= 0.245! USER MOD Single : A 213 SER OG : rot -2:sc= 1.06 USER MOD ----------------------------------------------------------------- ATOM 175 N GLY A 191 24.704 8.348 -6.844 1.00 0.00 N ATOM 176 CA GLY A 191 25.093 8.512 -5.433 1.00 0.00 C ATOM 177 C GLY A 191 24.925 9.962 -4.995 1.00 0.00 C ATOM 178 O GLY A 191 25.056 10.284 -3.814 1.00 0.00 O ATOM 0 HA2 GLY A 191 24.483 7.864 -4.804 1.00 0.00 H new ATOM 0 HA3 GLY A 191 26.130 8.203 -5.298 1.00 0.00 H new ATOM 182 N TRP A 192 24.631 10.833 -5.957 1.00 0.00 N ATOM 183 CA TRP A 192 24.451 12.249 -5.667 1.00 0.00 C ATOM 184 C TRP A 192 23.602 12.917 -6.743 1.00 0.00 C ATOM 185 O TRP A 192 24.125 13.515 -7.682 1.00 0.00 O ATOM 186 CB TRP A 192 25.812 12.945 -5.587 1.00 0.00 C ATOM 187 CG TRP A 192 26.541 12.477 -4.369 1.00 0.00 C ATOM 188 CD1 TRP A 192 27.582 11.613 -4.369 1.00 0.00 C ATOM 189 CD2 TRP A 192 26.303 12.830 -2.976 1.00 0.00 C ATOM 190 NE1 TRP A 192 27.998 11.415 -3.065 1.00 0.00 N ATOM 191 CE2 TRP A 192 27.240 12.143 -2.169 1.00 0.00 C ATOM 192 CE3 TRP A 192 25.373 13.672 -2.342 1.00 0.00 C ATOM 193 CZ2 TRP A 192 27.253 12.287 -0.781 1.00 0.00 C ATOM 194 CZ3 TRP A 192 25.382 13.818 -0.945 1.00 0.00 C ATOM 195 CH2 TRP A 192 26.321 13.128 -0.166 1.00 0.00 C ATOM 0 H TRP A 192 24.513 10.583 -6.939 1.00 0.00 H new ATOM 0 HA TRP A 192 23.939 12.338 -4.709 1.00 0.00 H new ATOM 0 HB2 TRP A 192 26.397 12.726 -6.480 1.00 0.00 H new ATOM 0 HB3 TRP A 192 25.678 14.026 -5.550 1.00 0.00 H new ATOM 0 HD1 TRP A 192 28.017 11.153 -5.244 1.00 0.00 H new ATOM 0 HE1 TRP A 192 28.771 10.805 -2.798 1.00 0.00 H new ATOM 0 HE3 TRP A 192 24.647 14.210 -2.933 1.00 0.00 H new ATOM 0 HZ2 TRP A 192 27.978 11.752 -0.186 1.00 0.00 H new ATOM 0 HZ3 TRP A 192 24.661 14.466 -0.468 1.00 0.00 H new ATOM 0 HH2 TRP A 192 26.324 13.246 0.908 1.00 0.00 H new ATOM 206 N GLU A 193 22.284 12.818 -6.587 1.00 0.00 N ATOM 207 CA GLU A 193 21.344 13.428 -7.542 1.00 0.00 C ATOM 208 C GLU A 193 20.634 14.609 -6.884 1.00 0.00 C ATOM 209 O GLU A 193 20.365 14.588 -5.683 1.00 0.00 O ATOM 210 CB GLU A 193 20.295 12.405 -8.020 1.00 0.00 C ATOM 211 CG GLU A 193 20.968 11.287 -8.820 1.00 0.00 C ATOM 212 CD GLU A 193 21.612 10.273 -7.880 1.00 0.00 C ATOM 213 OE1 GLU A 193 21.600 10.510 -6.684 1.00 0.00 O ATOM 214 OE2 GLU A 193 22.110 9.274 -8.371 1.00 0.00 O ATOM 0 H GLU A 193 21.838 12.325 -5.814 1.00 0.00 H new ATOM 0 HA GLU A 193 21.914 13.770 -8.406 1.00 0.00 H new ATOM 0 HB2 GLU A 193 19.772 11.983 -7.162 1.00 0.00 H new ATOM 0 HB3 GLU A 193 19.547 12.903 -8.637 1.00 0.00 H new ATOM 0 HG2 GLU A 193 20.232 10.790 -9.452 1.00 0.00 H new ATOM 0 HG3 GLU A 193 21.724 11.709 -9.482 1.00 0.00 H new ATOM 221 N GLN A 194 20.340 15.646 -7.672 1.00 0.00 N ATOM 222 CA GLN A 194 19.665 16.844 -7.150 1.00 0.00 C ATOM 223 C GLN A 194 18.185 16.830 -7.507 1.00 0.00 C ATOM 224 O GLN A 194 17.813 16.520 -8.639 1.00 0.00 O ATOM 225 CB GLN A 194 20.327 18.105 -7.716 1.00 0.00 C ATOM 226 CG GLN A 194 19.606 19.359 -7.210 1.00 0.00 C ATOM 227 CD GLN A 194 20.355 20.605 -7.665 1.00 0.00 C ATOM 228 OE1 GLN A 194 21.516 20.521 -8.067 1.00 0.00 O ATOM 229 NE2 GLN A 194 19.758 21.765 -7.625 1.00 0.00 N ATOM 0 H GLN A 194 20.556 15.684 -8.668 1.00 0.00 H new ATOM 0 HA GLN A 194 19.757 16.845 -6.064 1.00 0.00 H new ATOM 0 HB2 GLN A 194 21.376 18.137 -7.421 1.00 0.00 H new ATOM 0 HB3 GLN A 194 20.303 18.078 -8.805 1.00 0.00 H new ATOM 0 HG2 GLN A 194 18.584 19.380 -7.589 1.00 0.00 H new ATOM 0 HG3 GLN A 194 19.543 19.339 -6.122 1.00 0.00 H new ATOM 0 HE21 GLN A 194 18.796 21.832 -7.292 1.00 0.00 H new ATOM 0 HE22 GLN A 194 20.253 22.604 -7.927 1.00 0.00 H new ATOM 238 N ALA A 195 17.345 17.168 -6.532 1.00 0.00 N ATOM 239 CA ALA A 195 15.902 17.187 -6.766 1.00 0.00 C ATOM 240 C ALA A 195 15.165 17.916 -5.641 1.00 0.00 C ATOM 241 O ALA A 195 15.731 18.186 -4.582 1.00 0.00 O ATOM 242 CB ALA A 195 15.370 15.755 -6.901 1.00 0.00 C ATOM 0 H ALA A 195 17.631 17.428 -5.588 1.00 0.00 H new ATOM 0 HA ALA A 195 15.720 17.728 -7.695 1.00 0.00 H new ATOM 0 HB1 ALA A 195 14.294 15.781 -7.075 1.00 0.00 H new ATOM 0 HB2 ALA A 195 15.861 15.262 -7.740 1.00 0.00 H new ATOM 0 HB3 ALA A 195 15.576 15.202 -5.984 1.00 0.00 H new ATOM 248 N ILE A 196 13.899 18.243 -5.895 1.00 0.00 N ATOM 249 CA ILE A 196 13.071 18.959 -4.920 1.00 0.00 C ATOM 250 C ILE A 196 12.296 17.980 -4.015 1.00 0.00 C ATOM 251 O ILE A 196 11.780 16.968 -4.488 1.00 0.00 O ATOM 252 CB ILE A 196 12.085 19.908 -5.675 1.00 0.00 C ATOM 253 CG1 ILE A 196 10.687 19.282 -5.876 1.00 0.00 C ATOM 254 CG2 ILE A 196 12.634 20.267 -7.066 1.00 0.00 C ATOM 255 CD1 ILE A 196 10.751 18.016 -6.752 1.00 0.00 C ATOM 0 H ILE A 196 13.421 18.024 -6.769 1.00 0.00 H new ATOM 0 HA ILE A 196 13.723 19.550 -4.277 1.00 0.00 H new ATOM 0 HB ILE A 196 11.991 20.794 -5.048 1.00 0.00 H new ATOM 0 HG12 ILE A 196 10.257 19.032 -4.906 1.00 0.00 H new ATOM 0 HG13 ILE A 196 10.024 20.013 -6.340 1.00 0.00 H new ATOM 0 HG21 ILE A 196 11.932 20.928 -7.575 1.00 0.00 H new ATOM 0 HG22 ILE A 196 13.595 20.771 -6.959 1.00 0.00 H new ATOM 0 HG23 ILE A 196 12.764 19.357 -7.652 1.00 0.00 H new ATOM 0 HD11 ILE A 196 9.749 17.605 -6.871 1.00 0.00 H new ATOM 0 HD12 ILE A 196 11.157 18.271 -7.731 1.00 0.00 H new ATOM 0 HD13 ILE A 196 11.393 17.276 -6.275 1.00 0.00 H new ATOM 267 N THR A 197 12.190 18.300 -2.715 1.00 0.00 N ATOM 268 CA THR A 197 11.442 17.456 -1.782 1.00 0.00 C ATOM 269 C THR A 197 9.955 17.832 -1.877 1.00 0.00 C ATOM 270 O THR A 197 9.609 18.800 -2.556 1.00 0.00 O ATOM 271 CB THR A 197 11.982 17.699 -0.338 1.00 0.00 C ATOM 272 OG1 THR A 197 12.973 18.714 -0.399 1.00 0.00 O ATOM 273 CG2 THR A 197 12.622 16.430 0.295 1.00 0.00 C ATOM 0 H THR A 197 12.610 19.129 -2.294 1.00 0.00 H new ATOM 0 HA THR A 197 11.561 16.400 -2.026 1.00 0.00 H new ATOM 0 HB THR A 197 11.134 17.984 0.285 1.00 0.00 H new ATOM 0 HG1 THR A 197 13.860 18.302 -0.467 1.00 0.00 H new ATOM 0 HG21 THR A 197 12.978 16.664 1.298 1.00 0.00 H new ATOM 0 HG22 THR A 197 11.877 15.636 0.350 1.00 0.00 H new ATOM 0 HG23 THR A 197 13.460 16.100 -0.319 1.00 0.00 H new ATOM 281 N PRO A 198 9.075 17.118 -1.218 1.00 0.00 N ATOM 282 CA PRO A 198 7.616 17.436 -1.254 1.00 0.00 C ATOM 283 C PRO A 198 7.357 18.889 -0.854 1.00 0.00 C ATOM 284 O PRO A 198 6.403 19.514 -1.319 1.00 0.00 O ATOM 285 CB PRO A 198 7.000 16.454 -0.245 1.00 0.00 C ATOM 286 CG PRO A 198 7.965 15.316 -0.183 1.00 0.00 C ATOM 287 CD PRO A 198 9.348 15.937 -0.376 1.00 0.00 C ATOM 0 HA PRO A 198 7.186 17.332 -2.250 1.00 0.00 H new ATOM 0 HB2 PRO A 198 6.873 16.919 0.733 1.00 0.00 H new ATOM 0 HB3 PRO A 198 6.014 16.120 -0.569 1.00 0.00 H new ATOM 0 HG2 PRO A 198 7.898 14.798 0.774 1.00 0.00 H new ATOM 0 HG3 PRO A 198 7.754 14.581 -0.959 1.00 0.00 H new ATOM 0 HD2 PRO A 198 9.800 16.217 0.576 1.00 0.00 H new ATOM 0 HD3 PRO A 198 10.035 15.245 -0.864 1.00 0.00 H new ATOM 295 N GLU A 199 8.221 19.415 0.006 1.00 0.00 N ATOM 296 CA GLU A 199 8.090 20.802 0.466 1.00 0.00 C ATOM 297 C GLU A 199 8.368 21.768 -0.689 1.00 0.00 C ATOM 298 O GLU A 199 7.964 22.930 -0.650 1.00 0.00 O ATOM 299 CB GLU A 199 9.070 21.053 1.625 1.00 0.00 C ATOM 300 CG GLU A 199 8.793 22.412 2.274 1.00 0.00 C ATOM 301 CD GLU A 199 7.470 22.371 3.031 1.00 0.00 C ATOM 302 OE1 GLU A 199 6.902 21.295 3.133 1.00 0.00 O ATOM 303 OE2 GLU A 199 7.044 23.413 3.501 1.00 0.00 O ATOM 0 H GLU A 199 9.016 18.911 0.399 1.00 0.00 H new ATOM 0 HA GLU A 199 7.073 20.972 0.818 1.00 0.00 H new ATOM 0 HB2 GLU A 199 8.974 20.262 2.368 1.00 0.00 H new ATOM 0 HB3 GLU A 199 10.095 21.021 1.256 1.00 0.00 H new ATOM 0 HG2 GLU A 199 9.603 22.670 2.956 1.00 0.00 H new ATOM 0 HG3 GLU A 199 8.760 23.189 1.510 1.00 0.00 H new ATOM 310 N GLY A 200 9.053 21.279 -1.726 1.00 0.00 N ATOM 311 CA GLY A 200 9.372 22.117 -2.890 1.00 0.00 C ATOM 312 C GLY A 200 10.746 22.777 -2.729 1.00 0.00 C ATOM 313 O GLY A 200 11.164 23.555 -3.585 1.00 0.00 O ATOM 0 H GLY A 200 9.395 20.320 -1.786 1.00 0.00 H new ATOM 0 HA2 GLY A 200 9.360 21.509 -3.795 1.00 0.00 H new ATOM 0 HA3 GLY A 200 8.607 22.884 -3.011 1.00 0.00 H new ATOM 317 N GLU A 201 11.451 22.464 -1.631 1.00 0.00 N ATOM 318 CA GLU A 201 12.775 23.044 -1.394 1.00 0.00 C ATOM 319 C GLU A 201 13.846 22.203 -2.084 1.00 0.00 C ATOM 320 O GLU A 201 13.942 20.997 -1.857 1.00 0.00 O ATOM 321 CB GLU A 201 13.035 23.100 0.121 1.00 0.00 C ATOM 322 CG GLU A 201 14.408 23.717 0.424 1.00 0.00 C ATOM 323 CD GLU A 201 14.426 25.193 0.033 1.00 0.00 C ATOM 324 OE1 GLU A 201 13.369 25.719 -0.273 1.00 0.00 O ATOM 325 OE2 GLU A 201 15.498 25.775 0.047 1.00 0.00 O ATOM 0 H GLU A 201 11.130 21.823 -0.906 1.00 0.00 H new ATOM 0 HA GLU A 201 12.812 24.053 -1.805 1.00 0.00 H new ATOM 0 HB2 GLU A 201 12.254 23.686 0.606 1.00 0.00 H new ATOM 0 HB3 GLU A 201 12.984 22.095 0.539 1.00 0.00 H new ATOM 0 HG2 GLU A 201 14.635 23.612 1.485 1.00 0.00 H new ATOM 0 HG3 GLU A 201 15.184 23.180 -0.122 1.00 0.00 H new ATOM 332 N ILE A 202 14.647 22.846 -2.932 1.00 0.00 N ATOM 333 CA ILE A 202 15.700 22.134 -3.650 1.00 0.00 C ATOM 334 C ILE A 202 16.777 21.683 -2.674 1.00 0.00 C ATOM 335 O ILE A 202 17.237 22.442 -1.821 1.00 0.00 O ATOM 336 CB ILE A 202 16.255 23.024 -4.809 1.00 0.00 C ATOM 337 CG1 ILE A 202 16.437 22.198 -6.114 1.00 0.00 C ATOM 338 CG2 ILE A 202 17.604 23.657 -4.425 1.00 0.00 C ATOM 339 CD1 ILE A 202 16.353 23.117 -7.332 1.00 0.00 C ATOM 0 H ILE A 202 14.588 23.844 -3.136 1.00 0.00 H new ATOM 0 HA ILE A 202 15.296 21.234 -4.113 1.00 0.00 H new ATOM 0 HB ILE A 202 15.524 23.813 -4.983 1.00 0.00 H new ATOM 0 HG12 ILE A 202 17.400 21.688 -6.099 1.00 0.00 H new ATOM 0 HG13 ILE A 202 15.669 21.427 -6.176 1.00 0.00 H new ATOM 0 HG21 ILE A 202 17.966 24.270 -5.250 1.00 0.00 H new ATOM 0 HG22 ILE A 202 17.475 24.279 -3.539 1.00 0.00 H new ATOM 0 HG23 ILE A 202 18.328 22.870 -4.213 1.00 0.00 H new ATOM 0 HD11 ILE A 202 16.482 22.529 -8.241 1.00 0.00 H new ATOM 0 HD12 ILE A 202 15.380 23.607 -7.352 1.00 0.00 H new ATOM 0 HD13 ILE A 202 17.138 23.871 -7.274 1.00 0.00 H new ATOM 351 N TYR A 203 17.142 20.413 -2.808 1.00 0.00 N ATOM 352 CA TYR A 203 18.140 19.803 -1.940 1.00 0.00 C ATOM 353 C TYR A 203 18.810 18.640 -2.684 1.00 0.00 C ATOM 354 O TYR A 203 18.326 18.218 -3.734 1.00 0.00 O ATOM 355 CB TYR A 203 17.483 19.355 -0.610 1.00 0.00 C ATOM 356 CG TYR A 203 16.728 18.047 -0.770 1.00 0.00 C ATOM 357 CD1 TYR A 203 15.501 18.003 -1.453 1.00 0.00 C ATOM 358 CD2 TYR A 203 17.260 16.873 -0.228 1.00 0.00 C ATOM 359 CE1 TYR A 203 14.818 16.793 -1.592 1.00 0.00 C ATOM 360 CE2 TYR A 203 16.573 15.661 -0.357 1.00 0.00 C ATOM 361 CZ TYR A 203 15.351 15.620 -1.040 1.00 0.00 C ATOM 362 OH TYR A 203 14.676 14.425 -1.177 1.00 0.00 O ATOM 0 H TYR A 203 16.759 19.784 -3.514 1.00 0.00 H new ATOM 0 HA TYR A 203 18.914 20.526 -1.684 1.00 0.00 H new ATOM 0 HB2 TYR A 203 18.251 19.241 0.155 1.00 0.00 H new ATOM 0 HB3 TYR A 203 16.800 20.130 -0.262 1.00 0.00 H new ATOM 0 HD1 TYR A 203 15.085 18.907 -1.872 1.00 0.00 H new ATOM 0 HD2 TYR A 203 18.206 16.902 0.293 1.00 0.00 H new ATOM 0 HE1 TYR A 203 13.879 16.761 -2.125 1.00 0.00 H new ATOM 0 HE2 TYR A 203 16.985 14.758 0.070 1.00 0.00 H new ATOM 0 HH TYR A 203 15.183 13.711 -0.738 1.00 0.00 H new ATOM 372 N TYR A 204 19.943 18.153 -2.172 1.00 0.00 N ATOM 373 CA TYR A 204 20.689 17.075 -2.841 1.00 0.00 C ATOM 374 C TYR A 204 20.416 15.721 -2.164 1.00 0.00 C ATOM 375 O TYR A 204 20.217 15.660 -0.951 1.00 0.00 O ATOM 376 CB TYR A 204 22.194 17.430 -2.791 1.00 0.00 C ATOM 377 CG TYR A 204 22.569 18.350 -3.952 1.00 0.00 C ATOM 378 CD1 TYR A 204 21.822 19.515 -4.225 1.00 0.00 C ATOM 379 CD2 TYR A 204 23.688 18.045 -4.748 1.00 0.00 C ATOM 380 CE1 TYR A 204 22.193 20.355 -5.278 1.00 0.00 C ATOM 381 CE2 TYR A 204 24.051 18.891 -5.802 1.00 0.00 C ATOM 382 CZ TYR A 204 23.307 20.045 -6.066 1.00 0.00 C ATOM 383 OH TYR A 204 23.669 20.879 -7.104 1.00 0.00 O ATOM 0 H TYR A 204 20.364 18.482 -1.303 1.00 0.00 H new ATOM 0 HA TYR A 204 20.366 16.984 -3.878 1.00 0.00 H new ATOM 0 HB2 TYR A 204 22.427 17.917 -1.844 1.00 0.00 H new ATOM 0 HB3 TYR A 204 22.790 16.518 -2.835 1.00 0.00 H new ATOM 0 HD1 TYR A 204 20.962 19.758 -3.619 1.00 0.00 H new ATOM 0 HD2 TYR A 204 24.268 17.157 -4.545 1.00 0.00 H new ATOM 0 HE1 TYR A 204 21.618 21.246 -5.484 1.00 0.00 H new ATOM 0 HE2 TYR A 204 24.909 18.652 -6.413 1.00 0.00 H new ATOM 0 HH TYR A 204 22.952 20.901 -7.771 1.00 0.00 H new ATOM 393 N ILE A 205 20.376 14.632 -2.961 1.00 0.00 N ATOM 394 CA ILE A 205 20.092 13.298 -2.424 1.00 0.00 C ATOM 395 C ILE A 205 21.342 12.422 -2.433 1.00 0.00 C ATOM 396 O ILE A 205 21.973 12.235 -3.472 1.00 0.00 O ATOM 397 CB ILE A 205 19.027 12.598 -3.298 1.00 0.00 C ATOM 398 CG1 ILE A 205 17.957 13.617 -3.748 1.00 0.00 C ATOM 399 CG2 ILE A 205 18.377 11.458 -2.497 1.00 0.00 C ATOM 400 CD1 ILE A 205 16.663 12.898 -4.168 1.00 0.00 C ATOM 0 H ILE A 205 20.536 14.656 -3.968 1.00 0.00 H new ATOM 0 HA ILE A 205 19.739 13.425 -1.401 1.00 0.00 H new ATOM 0 HB ILE A 205 19.503 12.183 -4.186 1.00 0.00 H new ATOM 0 HG12 ILE A 205 17.745 14.312 -2.936 1.00 0.00 H new ATOM 0 HG13 ILE A 205 18.338 14.207 -4.581 1.00 0.00 H new ATOM 0 HG21 ILE A 205 17.626 10.963 -3.112 1.00 0.00 H new ATOM 0 HG22 ILE A 205 19.140 10.736 -2.206 1.00 0.00 H new ATOM 0 HG23 ILE A 205 17.904 11.865 -1.603 1.00 0.00 H new ATOM 0 HD11 ILE A 205 15.923 13.634 -4.481 1.00 0.00 H new ATOM 0 HD12 ILE A 205 16.875 12.222 -4.996 1.00 0.00 H new ATOM 0 HD13 ILE A 205 16.273 12.328 -3.325 1.00 0.00 H new ATOM 412 N ASN A 206 21.664 11.851 -1.274 1.00 0.00 N ATOM 413 CA ASN A 206 22.814 10.949 -1.165 1.00 0.00 C ATOM 414 C ASN A 206 22.311 9.513 -1.269 1.00 0.00 C ATOM 415 O ASN A 206 21.920 8.912 -0.268 1.00 0.00 O ATOM 416 CB ASN A 206 23.548 11.138 0.174 1.00 0.00 C ATOM 417 CG ASN A 206 24.840 10.327 0.172 1.00 0.00 C ATOM 418 OD1 ASN A 206 25.428 10.097 -0.884 1.00 0.00 O ATOM 419 ND2 ASN A 206 25.319 9.880 1.300 1.00 0.00 N ATOM 0 H ASN A 206 21.152 11.993 -0.403 1.00 0.00 H new ATOM 0 HA ASN A 206 23.517 11.173 -1.967 1.00 0.00 H new ATOM 0 HB2 ASN A 206 23.770 12.193 0.332 1.00 0.00 H new ATOM 0 HB3 ASN A 206 22.909 10.820 0.998 1.00 0.00 H new ATOM 0 HD21 ASN A 206 26.183 9.338 1.308 1.00 0.00 H new ATOM 0 HD22 ASN A 206 24.829 10.072 2.174 1.00 0.00 H new ATOM 426 N HIS A 207 22.301 8.970 -2.484 1.00 0.00 N ATOM 427 CA HIS A 207 21.816 7.610 -2.691 1.00 0.00 C ATOM 428 C HIS A 207 22.860 6.601 -2.226 1.00 0.00 C ATOM 429 O HIS A 207 22.810 5.426 -2.587 1.00 0.00 O ATOM 430 CB HIS A 207 21.470 7.386 -4.175 1.00 0.00 C ATOM 431 CG HIS A 207 20.079 7.896 -4.463 1.00 0.00 C ATOM 432 ND1 HIS A 207 18.971 7.064 -4.448 1.00 0.00 N ATOM 433 CD2 HIS A 207 19.603 9.147 -4.768 1.00 0.00 C ATOM 434 CE1 HIS A 207 17.894 7.816 -4.738 1.00 0.00 C ATOM 435 NE2 HIS A 207 18.223 9.094 -4.942 1.00 0.00 N ATOM 0 H HIS A 207 22.619 9.444 -3.329 1.00 0.00 H new ATOM 0 HA HIS A 207 20.911 7.467 -2.101 1.00 0.00 H new ATOM 0 HB2 HIS A 207 22.193 7.901 -4.807 1.00 0.00 H new ATOM 0 HB3 HIS A 207 21.534 6.325 -4.416 1.00 0.00 H new ATOM 0 HD2 HIS A 207 20.208 10.037 -4.859 1.00 0.00 H new ATOM 0 HE1 HIS A 207 16.886 7.433 -4.798 1.00 0.00 H new ATOM 0 HE2 HIS A 207 17.598 9.865 -5.175 1.00 0.00 H new ATOM 443 N LYS A 208 23.793 7.073 -1.403 1.00 0.00 N ATOM 444 CA LYS A 208 24.841 6.211 -0.863 1.00 0.00 C ATOM 445 C LYS A 208 24.408 5.668 0.493 1.00 0.00 C ATOM 446 O LYS A 208 25.051 4.786 1.061 1.00 0.00 O ATOM 447 CB LYS A 208 26.146 6.999 -0.711 1.00 0.00 C ATOM 448 CG LYS A 208 26.715 7.330 -2.093 1.00 0.00 C ATOM 449 CD LYS A 208 28.007 8.133 -1.932 1.00 0.00 C ATOM 450 CE LYS A 208 28.571 8.476 -3.312 1.00 0.00 C ATOM 451 NZ LYS A 208 29.812 9.286 -3.158 1.00 0.00 N ATOM 0 H LYS A 208 23.845 8.044 -1.096 1.00 0.00 H new ATOM 0 HA LYS A 208 25.007 5.381 -1.550 1.00 0.00 H new ATOM 0 HB2 LYS A 208 25.964 7.917 -0.153 1.00 0.00 H new ATOM 0 HB3 LYS A 208 26.869 6.417 -0.140 1.00 0.00 H new ATOM 0 HG2 LYS A 208 26.911 6.412 -2.647 1.00 0.00 H new ATOM 0 HG3 LYS A 208 25.988 7.902 -2.670 1.00 0.00 H new ATOM 0 HD2 LYS A 208 27.812 9.046 -1.370 1.00 0.00 H new ATOM 0 HD3 LYS A 208 28.737 7.558 -1.362 1.00 0.00 H new ATOM 0 HE2 LYS A 208 28.788 7.562 -3.865 1.00 0.00 H new ATOM 0 HE3 LYS A 208 27.832 9.031 -3.890 1.00 0.00 H new ATOM 0 HZ1 LYS A 208 29.594 10.290 -3.322 1.00 0.00 H new ATOM 0 HZ2 LYS A 208 30.188 9.166 -2.196 1.00 0.00 H new ATOM 0 HZ3 LYS A 208 30.522 8.968 -3.849 1.00 0.00 H new ATOM 465 N ASN A 209 23.301 6.205 1.003 1.00 0.00 N ATOM 466 CA ASN A 209 22.771 5.776 2.294 1.00 0.00 C ATOM 467 C ASN A 209 21.307 6.189 2.428 1.00 0.00 C ATOM 468 O ASN A 209 20.711 6.064 3.498 1.00 0.00 O ATOM 469 CB ASN A 209 23.587 6.398 3.431 1.00 0.00 C ATOM 470 CG ASN A 209 23.178 5.774 4.768 1.00 0.00 C ATOM 471 OD1 ASN A 209 22.306 4.906 4.800 1.00 0.00 O ATOM 472 ND2 ASN A 209 23.750 6.163 5.883 1.00 0.00 N ATOM 0 H ASN A 209 22.756 6.935 0.544 1.00 0.00 H new ATOM 0 HA ASN A 209 22.841 4.690 2.355 1.00 0.00 H new ATOM 0 HB2 ASN A 209 24.651 6.239 3.256 1.00 0.00 H new ATOM 0 HB3 ASN A 209 23.426 7.476 3.458 1.00 0.00 H new ATOM 0 HD21 ASN A 209 23.472 5.746 6.771 1.00 0.00 H new ATOM 0 HD22 ASN A 209 24.473 6.882 5.861 1.00 0.00 H new ATOM 479 N LYS A 210 20.733 6.680 1.333 1.00 0.00 N ATOM 480 CA LYS A 210 19.337 7.113 1.338 1.00 0.00 C ATOM 481 C LYS A 210 19.117 8.181 2.407 1.00 0.00 C ATOM 482 O LYS A 210 18.265 8.032 3.282 1.00 0.00 O ATOM 483 CB LYS A 210 18.413 5.922 1.613 1.00 0.00 C ATOM 484 CG LYS A 210 18.663 4.787 0.604 1.00 0.00 C ATOM 485 CD LYS A 210 18.145 5.170 -0.790 1.00 0.00 C ATOM 486 CE LYS A 210 18.336 3.987 -1.743 1.00 0.00 C ATOM 487 NZ LYS A 210 17.824 4.355 -3.093 1.00 0.00 N ATOM 0 H LYS A 210 21.208 6.788 0.437 1.00 0.00 H new ATOM 0 HA LYS A 210 19.104 7.531 0.359 1.00 0.00 H new ATOM 0 HB2 LYS A 210 18.578 5.556 2.626 1.00 0.00 H new ATOM 0 HB3 LYS A 210 17.373 6.243 1.555 1.00 0.00 H new ATOM 0 HG2 LYS A 210 19.730 4.569 0.553 1.00 0.00 H new ATOM 0 HG3 LYS A 210 18.167 3.877 0.943 1.00 0.00 H new ATOM 0 HD2 LYS A 210 17.091 5.442 -0.737 1.00 0.00 H new ATOM 0 HD3 LYS A 210 18.681 6.043 -1.163 1.00 0.00 H new ATOM 0 HE2 LYS A 210 19.391 3.719 -1.802 1.00 0.00 H new ATOM 0 HE3 LYS A 210 17.806 3.112 -1.366 1.00 0.00 H new ATOM 0 HZ1 LYS A 210 18.043 3.594 -3.767 1.00 0.00 H new ATOM 0 HZ2 LYS A 210 16.794 4.491 -3.048 1.00 0.00 H new ATOM 0 HZ3 LYS A 210 18.277 5.237 -3.407 1.00 0.00 H new ATOM 501 N THR A 211 19.892 9.263 2.321 1.00 0.00 N ATOM 502 CA THR A 211 19.788 10.370 3.275 1.00 0.00 C ATOM 503 C THR A 211 19.662 11.694 2.531 1.00 0.00 C ATOM 504 O THR A 211 19.906 11.767 1.326 1.00 0.00 O ATOM 505 CB THR A 211 21.031 10.412 4.171 1.00 0.00 C ATOM 506 OG1 THR A 211 22.166 10.745 3.385 1.00 0.00 O ATOM 507 CG2 THR A 211 21.248 9.046 4.825 1.00 0.00 C ATOM 0 H THR A 211 20.600 9.397 1.599 1.00 0.00 H new ATOM 0 HA THR A 211 18.902 10.214 3.890 1.00 0.00 H new ATOM 0 HB THR A 211 20.889 11.162 4.949 1.00 0.00 H new ATOM 0 HG1 THR A 211 22.962 10.774 3.956 1.00 0.00 H new ATOM 0 HG21 THR A 211 22.133 9.083 5.460 1.00 0.00 H new ATOM 0 HG22 THR A 211 20.378 8.790 5.429 1.00 0.00 H new ATOM 0 HG23 THR A 211 21.388 8.291 4.052 1.00 0.00 H new ATOM 515 N THR A 212 19.277 12.743 3.256 1.00 0.00 N ATOM 516 CA THR A 212 19.116 14.073 2.661 1.00 0.00 C ATOM 517 C THR A 212 20.272 14.978 3.093 1.00 0.00 C ATOM 518 O THR A 212 20.625 15.007 4.272 1.00 0.00 O ATOM 519 CB THR A 212 17.798 14.688 3.140 1.00 0.00 C ATOM 520 OG1 THR A 212 17.894 14.985 4.527 1.00 0.00 O ATOM 521 CG2 THR A 212 16.656 13.699 2.910 1.00 0.00 C ATOM 0 H THR A 212 19.071 12.700 4.254 1.00 0.00 H new ATOM 0 HA THR A 212 19.111 13.980 1.575 1.00 0.00 H new ATOM 0 HB THR A 212 17.601 15.603 2.582 1.00 0.00 H new ATOM 0 HG1 THR A 212 18.835 14.969 4.801 1.00 0.00 H new ATOM 0 HG21 THR A 212 15.719 14.139 3.252 1.00 0.00 H new ATOM 0 HG22 THR A 212 16.582 13.469 1.847 1.00 0.00 H new ATOM 0 HG23 THR A 212 16.851 12.782 3.467 1.00 0.00 H new ATOM 529 N SER A 213 20.872 15.715 2.145 1.00 0.00 N ATOM 530 CA SER A 213 21.995 16.606 2.479 1.00 0.00 C ATOM 531 C SER A 213 21.807 17.979 1.815 1.00 0.00 C ATOM 532 O SER A 213 21.729 18.067 0.589 1.00 0.00 O ATOM 533 CB SER A 213 23.302 15.981 1.985 1.00 0.00 C ATOM 534 OG SER A 213 23.396 16.144 0.576 1.00 0.00 O ATOM 0 H SER A 213 20.606 15.713 1.160 1.00 0.00 H new ATOM 0 HA SER A 213 22.030 16.738 3.560 1.00 0.00 H new ATOM 0 HB2 SER A 213 24.153 16.454 2.475 1.00 0.00 H new ATOM 0 HB3 SER A 213 23.333 14.923 2.243 1.00 0.00 H new ATOM 0 HG SER A 213 22.587 16.585 0.243 1.00 0.00 H new ATOM 540 N TRP A 214 21.734 19.051 2.617 1.00 0.00 N ATOM 541 CA TRP A 214 21.557 20.395 2.055 1.00 0.00 C ATOM 542 C TRP A 214 22.876 20.928 1.503 1.00 0.00 C ATOM 543 O TRP A 214 22.903 21.964 0.840 1.00 0.00 O ATOM 544 CB TRP A 214 21.005 21.369 3.111 1.00 0.00 C ATOM 545 CG TRP A 214 19.946 20.667 3.924 1.00 0.00 C ATOM 546 CD1 TRP A 214 20.181 19.930 5.044 1.00 0.00 C ATOM 547 CD2 TRP A 214 18.494 20.605 3.698 1.00 0.00 C ATOM 548 NE1 TRP A 214 18.979 19.436 5.516 1.00 0.00 N ATOM 549 CE2 TRP A 214 17.915 19.821 4.728 1.00 0.00 C ATOM 550 CE3 TRP A 214 17.626 21.147 2.719 1.00 0.00 C ATOM 551 CZ2 TRP A 214 16.542 19.581 4.785 1.00 0.00 C ATOM 552 CZ3 TRP A 214 16.245 20.905 2.781 1.00 0.00 C ATOM 553 CH2 TRP A 214 15.705 20.125 3.809 1.00 0.00 C ATOM 0 H TRP A 214 21.793 19.016 3.635 1.00 0.00 H new ATOM 0 HA TRP A 214 20.836 20.319 1.241 1.00 0.00 H new ATOM 0 HB2 TRP A 214 21.809 21.715 3.760 1.00 0.00 H new ATOM 0 HB3 TRP A 214 20.585 22.250 2.626 1.00 0.00 H new ATOM 0 HD1 TRP A 214 21.149 19.759 5.491 1.00 0.00 H new ATOM 0 HE1 TRP A 214 18.890 18.855 6.349 1.00 0.00 H new ATOM 0 HE3 TRP A 214 18.029 21.751 1.919 1.00 0.00 H new ATOM 0 HZ2 TRP A 214 16.129 18.978 5.580 1.00 0.00 H new ATOM 0 HZ3 TRP A 214 15.594 21.325 2.029 1.00 0.00 H new ATOM 0 HH2 TRP A 214 14.641 19.944 3.848 1.00 0.00 H new