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 209 ASN : amide:sc= -8.4! K(o=-9.3!,f=0.8) USER MOD Set 1.2: A 211 THR OG1 : rot -170:sc= -0.946! USER MOD Set 2.1: A 194 GLN : amide:sc= -2.75! C(o=-1.6!,f=-8.7!) USER MOD Set 2.2: A 204 TYR OH : rot -73:sc= 1.15 USER MOD Single : A 197 THR OG1 : rot 180:sc= -0.626 USER MOD Single : A 203 TYR OH : rot 180:sc= 0 USER MOD Single : A 206 ASN : amide:sc= -9.28! C(o=-9.3!,f=-16!) USER MOD Single : A 207 HIS : no HE2:sc= -4.06! C(o=-4.1!,f=-4.5!) USER MOD Single : A 208 LYS NZ :NH3+ -138:sc= -1.96! (180deg=-2.86!) USER MOD Single : A 210 LYS NZ :NH3+ 160:sc= -0.0332 (180deg=-0.42) USER MOD Single : A 212 THR OG1 : rot 180:sc= 0 USER MOD Single : A 213 SER OG : rot 180:sc= -0.0537 USER MOD ----------------------------------------------------------------- ATOM 175 N GLY A 191 25.295 8.484 -7.268 1.00 0.00 N ATOM 176 CA GLY A 191 24.807 8.463 -5.881 1.00 0.00 C ATOM 177 C GLY A 191 24.753 9.880 -5.324 1.00 0.00 C ATOM 178 O GLY A 191 24.970 10.099 -4.131 1.00 0.00 O ATOM 0 HA2 GLY A 191 23.816 8.011 -5.843 1.00 0.00 H new ATOM 0 HA3 GLY A 191 25.463 7.847 -5.266 1.00 0.00 H new ATOM 182 N TRP A 192 24.468 10.837 -6.202 1.00 0.00 N ATOM 183 CA TRP A 192 24.399 12.237 -5.816 1.00 0.00 C ATOM 184 C TRP A 192 23.637 13.020 -6.873 1.00 0.00 C ATOM 185 O TRP A 192 24.238 13.653 -7.741 1.00 0.00 O ATOM 186 CB TRP A 192 25.816 12.802 -5.690 1.00 0.00 C ATOM 187 CG TRP A 192 26.484 12.210 -4.493 1.00 0.00 C ATOM 188 CD1 TRP A 192 27.367 11.185 -4.520 1.00 0.00 C ATOM 189 CD2 TRP A 192 26.338 12.588 -3.097 1.00 0.00 C ATOM 190 NE1 TRP A 192 27.776 10.917 -3.225 1.00 0.00 N ATOM 191 CE2 TRP A 192 27.168 11.756 -2.313 1.00 0.00 C ATOM 192 CE3 TRP A 192 25.572 13.569 -2.446 1.00 0.00 C ATOM 193 CZ2 TRP A 192 27.234 11.890 -0.925 1.00 0.00 C ATOM 194 CZ3 TRP A 192 25.636 13.708 -1.051 1.00 0.00 C ATOM 195 CH2 TRP A 192 26.465 12.873 -0.292 1.00 0.00 C ATOM 0 H TRP A 192 24.281 10.664 -7.190 1.00 0.00 H new ATOM 0 HA TRP A 192 23.885 12.323 -4.859 1.00 0.00 H new ATOM 0 HB2 TRP A 192 26.390 12.576 -6.589 1.00 0.00 H new ATOM 0 HB3 TRP A 192 25.779 13.888 -5.599 1.00 0.00 H new ATOM 0 HD1 TRP A 192 27.698 10.662 -5.405 1.00 0.00 H new ATOM 0 HE1 TRP A 192 28.445 10.189 -2.975 1.00 0.00 H new ATOM 0 HE3 TRP A 192 24.931 14.220 -3.022 1.00 0.00 H new ATOM 0 HZ2 TRP A 192 27.873 11.241 -0.345 1.00 0.00 H new ATOM 0 HZ3 TRP A 192 25.042 14.464 -0.560 1.00 0.00 H new ATOM 0 HH2 TRP A 192 26.511 12.987 0.781 1.00 0.00 H new ATOM 206 N GLU A 193 22.310 12.967 -6.798 1.00 0.00 N ATOM 207 CA GLU A 193 21.457 13.677 -7.767 1.00 0.00 C ATOM 208 C GLU A 193 20.685 14.794 -7.071 1.00 0.00 C ATOM 209 O GLU A 193 20.339 14.682 -5.894 1.00 0.00 O ATOM 210 CB GLU A 193 20.472 12.705 -8.446 1.00 0.00 C ATOM 211 CG GLU A 193 21.240 11.621 -9.210 1.00 0.00 C ATOM 212 CD GLU A 193 21.699 10.525 -8.253 1.00 0.00 C ATOM 213 OE1 GLU A 193 21.524 10.694 -7.059 1.00 0.00 O ATOM 214 OE2 GLU A 193 22.206 9.524 -8.733 1.00 0.00 O ATOM 0 H GLU A 193 21.798 12.447 -6.085 1.00 0.00 H new ATOM 0 HA GLU A 193 22.101 14.110 -8.533 1.00 0.00 H new ATOM 0 HB2 GLU A 193 19.829 12.245 -7.696 1.00 0.00 H new ATOM 0 HB3 GLU A 193 19.823 13.252 -9.130 1.00 0.00 H new ATOM 0 HG2 GLU A 193 20.605 11.194 -9.986 1.00 0.00 H new ATOM 0 HG3 GLU A 193 22.102 12.061 -9.711 1.00 0.00 H new ATOM 221 N GLN A 194 20.435 15.882 -7.800 1.00 0.00 N ATOM 222 CA GLN A 194 19.718 17.034 -7.242 1.00 0.00 C ATOM 223 C GLN A 194 18.233 16.962 -7.565 1.00 0.00 C ATOM 224 O GLN A 194 17.845 16.649 -8.691 1.00 0.00 O ATOM 225 CB GLN A 194 20.317 18.326 -7.797 1.00 0.00 C ATOM 226 CG GLN A 194 19.605 19.548 -7.213 1.00 0.00 C ATOM 227 CD GLN A 194 20.293 20.819 -7.702 1.00 0.00 C ATOM 228 OE1 GLN A 194 21.422 20.765 -8.186 1.00 0.00 O ATOM 229 NE2 GLN A 194 19.674 21.964 -7.608 1.00 0.00 N ATOM 0 H GLN A 194 20.716 15.992 -8.774 1.00 0.00 H new ATOM 0 HA GLN A 194 19.826 17.019 -6.157 1.00 0.00 H new ATOM 0 HB2 GLN A 194 21.380 18.371 -7.560 1.00 0.00 H new ATOM 0 HB3 GLN A 194 20.232 18.334 -8.884 1.00 0.00 H new ATOM 0 HG2 GLN A 194 18.557 19.550 -7.514 1.00 0.00 H new ATOM 0 HG3 GLN A 194 19.624 19.507 -6.124 1.00 0.00 H new ATOM 0 HE21 GLN A 194 18.737 22.006 -7.206 1.00 0.00 H new ATOM 0 HE22 GLN A 194 20.127 22.817 -7.936 1.00 0.00 H new ATOM 238 N ALA A 195 17.403 17.248 -6.567 1.00 0.00 N ATOM 239 CA ALA A 195 15.956 17.203 -6.765 1.00 0.00 C ATOM 240 C ALA A 195 15.217 17.930 -5.648 1.00 0.00 C ATOM 241 O ALA A 195 15.788 18.236 -4.602 1.00 0.00 O ATOM 242 CB ALA A 195 15.481 15.751 -6.840 1.00 0.00 C ATOM 0 H ALA A 195 17.700 17.510 -5.627 1.00 0.00 H new ATOM 0 HA ALA A 195 15.733 17.709 -7.704 1.00 0.00 H new ATOM 0 HB1 ALA A 195 14.401 15.729 -6.988 1.00 0.00 H new ATOM 0 HB2 ALA A 195 15.972 15.250 -7.675 1.00 0.00 H new ATOM 0 HB3 ALA A 195 15.731 15.238 -5.911 1.00 0.00 H new ATOM 248 N ILE A 196 13.940 18.221 -5.897 1.00 0.00 N ATOM 249 CA ILE A 196 13.102 18.939 -4.934 1.00 0.00 C ATOM 250 C ILE A 196 12.356 17.961 -4.001 1.00 0.00 C ATOM 251 O ILE A 196 11.803 16.962 -4.460 1.00 0.00 O ATOM 252 CB ILE A 196 12.089 19.849 -5.710 1.00 0.00 C ATOM 253 CG1 ILE A 196 10.696 19.197 -5.865 1.00 0.00 C ATOM 254 CG2 ILE A 196 12.614 20.158 -7.124 1.00 0.00 C ATOM 255 CD1 ILE A 196 10.759 17.893 -6.685 1.00 0.00 C ATOM 0 H ILE A 196 13.461 17.969 -6.762 1.00 0.00 H new ATOM 0 HA ILE A 196 13.740 19.561 -4.306 1.00 0.00 H new ATOM 0 HB ILE A 196 11.991 20.758 -5.116 1.00 0.00 H new ATOM 0 HG12 ILE A 196 10.282 18.986 -4.879 1.00 0.00 H new ATOM 0 HG13 ILE A 196 10.019 19.899 -6.351 1.00 0.00 H new ATOM 0 HG21 ILE A 196 11.898 20.791 -7.648 1.00 0.00 H new ATOM 0 HG22 ILE A 196 13.571 20.676 -7.052 1.00 0.00 H new ATOM 0 HG23 ILE A 196 12.746 19.227 -7.675 1.00 0.00 H new ATOM 0 HD11 ILE A 196 9.759 17.468 -6.770 1.00 0.00 H new ATOM 0 HD12 ILE A 196 11.148 18.108 -7.681 1.00 0.00 H new ATOM 0 HD13 ILE A 196 11.415 17.180 -6.185 1.00 0.00 H new ATOM 267 N THR A 197 12.309 18.269 -2.697 1.00 0.00 N ATOM 268 CA THR A 197 11.587 17.423 -1.750 1.00 0.00 C ATOM 269 C THR A 197 10.098 17.737 -1.850 1.00 0.00 C ATOM 270 O THR A 197 9.733 18.838 -2.250 1.00 0.00 O ATOM 271 CB THR A 197 12.071 17.704 -0.316 1.00 0.00 C ATOM 272 OG1 THR A 197 11.013 17.455 0.597 1.00 0.00 O ATOM 273 CG2 THR A 197 12.512 19.167 -0.179 1.00 0.00 C ATOM 0 H THR A 197 12.757 19.087 -2.283 1.00 0.00 H new ATOM 0 HA THR A 197 11.769 16.374 -1.986 1.00 0.00 H new ATOM 0 HB THR A 197 12.917 17.052 -0.098 1.00 0.00 H new ATOM 0 HG1 THR A 197 11.321 17.632 1.510 1.00 0.00 H new ATOM 0 HG21 THR A 197 12.852 19.351 0.840 1.00 0.00 H new ATOM 0 HG22 THR A 197 13.327 19.368 -0.875 1.00 0.00 H new ATOM 0 HG23 THR A 197 11.671 19.823 -0.405 1.00 0.00 H new ATOM 281 N PRO A 198 9.226 16.826 -1.499 1.00 0.00 N ATOM 282 CA PRO A 198 7.765 17.093 -1.568 1.00 0.00 C ATOM 283 C PRO A 198 7.424 18.478 -1.007 1.00 0.00 C ATOM 284 O PRO A 198 6.395 19.061 -1.350 1.00 0.00 O ATOM 285 CB PRO A 198 7.153 15.972 -0.718 1.00 0.00 C ATOM 286 CG PRO A 198 8.122 14.834 -0.822 1.00 0.00 C ATOM 287 CD PRO A 198 9.513 15.457 -1.018 1.00 0.00 C ATOM 0 HA PRO A 198 7.383 17.100 -2.589 1.00 0.00 H new ATOM 0 HB2 PRO A 198 7.024 16.287 0.317 1.00 0.00 H new ATOM 0 HB3 PRO A 198 6.169 15.687 -1.090 1.00 0.00 H new ATOM 0 HG2 PRO A 198 8.096 14.220 0.078 1.00 0.00 H new ATOM 0 HG3 PRO A 198 7.867 14.184 -1.659 1.00 0.00 H new ATOM 0 HD2 PRO A 198 10.079 15.471 -0.087 1.00 0.00 H new ATOM 0 HD3 PRO A 198 10.104 14.895 -1.741 1.00 0.00 H new ATOM 295 N GLU A 199 8.303 18.994 -0.147 1.00 0.00 N ATOM 296 CA GLU A 199 8.095 20.318 0.461 1.00 0.00 C ATOM 297 C GLU A 199 8.260 21.439 -0.572 1.00 0.00 C ATOM 298 O GLU A 199 7.735 22.536 -0.387 1.00 0.00 O ATOM 299 CB GLU A 199 9.080 20.514 1.623 1.00 0.00 C ATOM 300 CG GLU A 199 8.849 21.881 2.275 1.00 0.00 C ATOM 301 CD GLU A 199 9.746 22.031 3.499 1.00 0.00 C ATOM 302 OE1 GLU A 199 10.632 21.208 3.665 1.00 0.00 O ATOM 303 OE2 GLU A 199 9.531 22.964 4.257 1.00 0.00 O ATOM 0 H GLU A 199 9.160 18.524 0.145 1.00 0.00 H new ATOM 0 HA GLU A 199 7.074 20.365 0.840 1.00 0.00 H new ATOM 0 HB2 GLU A 199 8.948 19.722 2.361 1.00 0.00 H new ATOM 0 HB3 GLU A 199 10.105 20.443 1.259 1.00 0.00 H new ATOM 0 HG2 GLU A 199 9.060 22.675 1.559 1.00 0.00 H new ATOM 0 HG3 GLU A 199 7.803 21.983 2.565 1.00 0.00 H new ATOM 310 N GLY A 200 8.983 21.163 -1.663 1.00 0.00 N ATOM 311 CA GLY A 200 9.194 22.170 -2.716 1.00 0.00 C ATOM 312 C GLY A 200 10.577 22.829 -2.602 1.00 0.00 C ATOM 313 O GLY A 200 10.918 23.692 -3.411 1.00 0.00 O ATOM 0 H GLY A 200 9.428 20.263 -1.842 1.00 0.00 H new ATOM 0 HA2 GLY A 200 9.094 21.700 -3.694 1.00 0.00 H new ATOM 0 HA3 GLY A 200 8.420 22.934 -2.649 1.00 0.00 H new ATOM 317 N GLU A 201 11.374 22.428 -1.599 1.00 0.00 N ATOM 318 CA GLU A 201 12.712 23.005 -1.412 1.00 0.00 C ATOM 319 C GLU A 201 13.776 22.200 -2.158 1.00 0.00 C ATOM 320 O GLU A 201 13.879 20.987 -1.983 1.00 0.00 O ATOM 321 CB GLU A 201 13.059 23.009 0.085 1.00 0.00 C ATOM 322 CG GLU A 201 12.275 24.096 0.821 1.00 0.00 C ATOM 323 CD GLU A 201 12.708 25.480 0.345 1.00 0.00 C ATOM 324 OE1 GLU A 201 13.804 25.587 -0.180 1.00 0.00 O ATOM 325 OE2 GLU A 201 11.942 26.413 0.523 1.00 0.00 O ATOM 0 H GLU A 201 11.119 21.716 -0.914 1.00 0.00 H new ATOM 0 HA GLU A 201 12.700 24.020 -1.809 1.00 0.00 H new ATOM 0 HB2 GLU A 201 12.833 22.035 0.518 1.00 0.00 H new ATOM 0 HB3 GLU A 201 14.129 23.175 0.215 1.00 0.00 H new ATOM 0 HG2 GLU A 201 11.207 23.963 0.648 1.00 0.00 H new ATOM 0 HG3 GLU A 201 12.438 24.007 1.895 1.00 0.00 H new ATOM 332 N ILE A 202 14.583 22.881 -2.974 1.00 0.00 N ATOM 333 CA ILE A 202 15.641 22.199 -3.711 1.00 0.00 C ATOM 334 C ILE A 202 16.713 21.739 -2.732 1.00 0.00 C ATOM 335 O ILE A 202 17.125 22.472 -1.833 1.00 0.00 O ATOM 336 CB ILE A 202 16.183 23.120 -4.852 1.00 0.00 C ATOM 337 CG1 ILE A 202 16.325 22.327 -6.185 1.00 0.00 C ATOM 338 CG2 ILE A 202 17.548 23.726 -4.478 1.00 0.00 C ATOM 339 CD1 ILE A 202 16.183 23.266 -7.381 1.00 0.00 C ATOM 0 H ILE A 202 14.525 23.886 -3.138 1.00 0.00 H new ATOM 0 HA ILE A 202 15.256 21.307 -4.205 1.00 0.00 H new ATOM 0 HB ILE A 202 15.461 23.926 -4.986 1.00 0.00 H new ATOM 0 HG12 ILE A 202 17.294 21.830 -6.218 1.00 0.00 H new ATOM 0 HG13 ILE A 202 15.565 21.547 -6.234 1.00 0.00 H new ATOM 0 HG21 ILE A 202 17.899 24.362 -5.291 1.00 0.00 H new ATOM 0 HG22 ILE A 202 17.446 24.321 -3.571 1.00 0.00 H new ATOM 0 HG23 ILE A 202 18.267 22.925 -4.307 1.00 0.00 H new ATOM 0 HD11 ILE A 202 16.285 22.696 -8.305 1.00 0.00 H new ATOM 0 HD12 ILE A 202 15.203 23.743 -7.355 1.00 0.00 H new ATOM 0 HD13 ILE A 202 16.960 24.030 -7.338 1.00 0.00 H new ATOM 351 N TYR A 203 17.126 20.492 -2.911 1.00 0.00 N ATOM 352 CA TYR A 203 18.120 19.882 -2.042 1.00 0.00 C ATOM 353 C TYR A 203 18.791 18.725 -2.791 1.00 0.00 C ATOM 354 O TYR A 203 18.339 18.340 -3.869 1.00 0.00 O ATOM 355 CB TYR A 203 17.459 19.441 -0.712 1.00 0.00 C ATOM 356 CG TYR A 203 16.739 18.108 -0.843 1.00 0.00 C ATOM 357 CD1 TYR A 203 15.564 17.994 -1.604 1.00 0.00 C ATOM 358 CD2 TYR A 203 17.247 16.985 -0.185 1.00 0.00 C ATOM 359 CE1 TYR A 203 14.910 16.764 -1.707 1.00 0.00 C ATOM 360 CE2 TYR A 203 16.592 15.756 -0.283 1.00 0.00 C ATOM 361 CZ TYR A 203 15.421 15.642 -1.044 1.00 0.00 C ATOM 362 OH TYR A 203 14.776 14.426 -1.144 1.00 0.00 O ATOM 0 H TYR A 203 16.786 19.882 -3.654 1.00 0.00 H new ATOM 0 HA TYR A 203 18.898 20.599 -1.779 1.00 0.00 H new ATOM 0 HB2 TYR A 203 18.222 19.366 0.063 1.00 0.00 H new ATOM 0 HB3 TYR A 203 16.751 20.204 -0.389 1.00 0.00 H new ATOM 0 HD1 TYR A 203 15.165 18.860 -2.111 1.00 0.00 H new ATOM 0 HD2 TYR A 203 18.150 17.068 0.402 1.00 0.00 H new ATOM 0 HE1 TYR A 203 14.010 16.679 -2.298 1.00 0.00 H new ATOM 0 HE2 TYR A 203 16.989 14.892 0.229 1.00 0.00 H new ATOM 0 HH TYR A 203 15.264 13.753 -0.624 1.00 0.00 H new ATOM 372 N TYR A 204 19.895 18.206 -2.256 1.00 0.00 N ATOM 373 CA TYR A 204 20.646 17.132 -2.923 1.00 0.00 C ATOM 374 C TYR A 204 20.360 15.772 -2.256 1.00 0.00 C ATOM 375 O TYR A 204 20.112 15.716 -1.052 1.00 0.00 O ATOM 376 CB TYR A 204 22.145 17.497 -2.844 1.00 0.00 C ATOM 377 CG TYR A 204 22.540 18.421 -3.992 1.00 0.00 C ATOM 378 CD1 TYR A 204 21.807 19.595 -4.267 1.00 0.00 C ATOM 379 CD2 TYR A 204 23.657 18.108 -4.780 1.00 0.00 C ATOM 380 CE1 TYR A 204 22.193 20.433 -5.319 1.00 0.00 C ATOM 381 CE2 TYR A 204 24.040 18.953 -5.827 1.00 0.00 C ATOM 382 CZ TYR A 204 23.309 20.113 -6.098 1.00 0.00 C ATOM 383 OH TYR A 204 23.692 20.940 -7.134 1.00 0.00 O ATOM 0 H TYR A 204 20.292 18.507 -1.366 1.00 0.00 H new ATOM 0 HA TYR A 204 20.341 17.038 -3.965 1.00 0.00 H new ATOM 0 HB2 TYR A 204 22.356 17.983 -1.891 1.00 0.00 H new ATOM 0 HB3 TYR A 204 22.747 16.589 -2.879 1.00 0.00 H new ATOM 0 HD1 TYR A 204 20.947 19.847 -3.665 1.00 0.00 H new ATOM 0 HD2 TYR A 204 24.224 17.211 -4.578 1.00 0.00 H new ATOM 0 HE1 TYR A 204 21.628 21.329 -5.530 1.00 0.00 H new ATOM 0 HE2 TYR A 204 24.903 18.708 -6.428 1.00 0.00 H new ATOM 0 HH TYR A 204 23.060 20.847 -7.877 1.00 0.00 H new ATOM 393 N ILE A 205 20.360 14.677 -3.048 1.00 0.00 N ATOM 394 CA ILE A 205 20.057 13.338 -2.510 1.00 0.00 C ATOM 395 C ILE A 205 21.295 12.447 -2.490 1.00 0.00 C ATOM 396 O ILE A 205 21.990 12.298 -3.498 1.00 0.00 O ATOM 397 CB ILE A 205 18.995 12.637 -3.386 1.00 0.00 C ATOM 398 CG1 ILE A 205 17.723 13.499 -3.482 1.00 0.00 C ATOM 399 CG2 ILE A 205 18.639 11.296 -2.750 1.00 0.00 C ATOM 400 CD1 ILE A 205 16.790 12.972 -4.584 1.00 0.00 C ATOM 0 H ILE A 205 20.564 14.695 -4.047 1.00 0.00 H new ATOM 0 HA ILE A 205 19.692 13.482 -1.493 1.00 0.00 H new ATOM 0 HB ILE A 205 19.399 12.490 -4.388 1.00 0.00 H new ATOM 0 HG12 ILE A 205 17.202 13.494 -2.525 1.00 0.00 H new ATOM 0 HG13 ILE A 205 17.994 14.534 -3.692 1.00 0.00 H new ATOM 0 HG21 ILE A 205 17.890 10.792 -3.360 1.00 0.00 H new ATOM 0 HG22 ILE A 205 19.533 10.675 -2.686 1.00 0.00 H new ATOM 0 HG23 ILE A 205 18.240 11.462 -1.749 1.00 0.00 H new ATOM 0 HD11 ILE A 205 15.898 13.596 -4.634 1.00 0.00 H new ATOM 0 HD12 ILE A 205 17.307 13.001 -5.543 1.00 0.00 H new ATOM 0 HD13 ILE A 205 16.503 11.945 -4.357 1.00 0.00 H new ATOM 412 N ASN A 206 21.539 11.833 -1.328 1.00 0.00 N ATOM 413 CA ASN A 206 22.670 10.922 -1.149 1.00 0.00 C ATOM 414 C ASN A 206 22.151 9.481 -1.157 1.00 0.00 C ATOM 415 O ASN A 206 21.580 9.024 -0.167 1.00 0.00 O ATOM 416 CB ASN A 206 23.368 11.207 0.193 1.00 0.00 C ATOM 417 CG ASN A 206 23.414 12.710 0.453 1.00 0.00 C ATOM 418 OD1 ASN A 206 22.936 13.501 -0.360 1.00 0.00 O ATOM 419 ND2 ASN A 206 23.977 13.157 1.542 1.00 0.00 N ATOM 0 H ASN A 206 20.964 11.953 -0.494 1.00 0.00 H new ATOM 0 HA ASN A 206 23.386 11.067 -1.958 1.00 0.00 H new ATOM 0 HB2 ASN A 206 22.836 10.707 1.002 1.00 0.00 H new ATOM 0 HB3 ASN A 206 24.380 10.802 0.179 1.00 0.00 H new ATOM 0 HD21 ASN A 206 24.021 14.161 1.719 1.00 0.00 H new ATOM 0 HD22 ASN A 206 24.374 12.503 2.217 1.00 0.00 H new ATOM 426 N HIS A 207 22.327 8.771 -2.271 1.00 0.00 N ATOM 427 CA HIS A 207 21.837 7.394 -2.364 1.00 0.00 C ATOM 428 C HIS A 207 22.864 6.409 -1.823 1.00 0.00 C ATOM 429 O HIS A 207 22.716 5.197 -1.982 1.00 0.00 O ATOM 430 CB HIS A 207 21.516 7.043 -3.814 1.00 0.00 C ATOM 431 CG HIS A 207 20.631 8.103 -4.405 1.00 0.00 C ATOM 432 ND1 HIS A 207 19.266 7.921 -4.562 1.00 0.00 N ATOM 433 CD2 HIS A 207 20.898 9.360 -4.884 1.00 0.00 C ATOM 434 CE1 HIS A 207 18.767 9.039 -5.118 1.00 0.00 C ATOM 435 NE2 HIS A 207 19.720 9.949 -5.337 1.00 0.00 N ATOM 0 H HIS A 207 22.796 9.117 -3.108 1.00 0.00 H new ATOM 0 HA HIS A 207 20.931 7.322 -1.762 1.00 0.00 H new ATOM 0 HB2 HIS A 207 22.437 6.961 -4.391 1.00 0.00 H new ATOM 0 HB3 HIS A 207 21.021 6.073 -3.863 1.00 0.00 H new ATOM 0 HD1 HIS A 207 18.736 7.089 -4.303 1.00 0.00 H new ATOM 0 HD2 HIS A 207 21.874 9.823 -4.907 1.00 0.00 H new ATOM 0 HE1 HIS A 207 17.724 9.183 -5.358 1.00 0.00 H new ATOM 443 N LYS A 208 23.901 6.932 -1.176 1.00 0.00 N ATOM 444 CA LYS A 208 24.942 6.082 -0.605 1.00 0.00 C ATOM 445 C LYS A 208 24.525 5.596 0.778 1.00 0.00 C ATOM 446 O LYS A 208 25.106 4.654 1.319 1.00 0.00 O ATOM 447 CB LYS A 208 26.257 6.865 -0.500 1.00 0.00 C ATOM 448 CG LYS A 208 26.865 7.059 -1.893 1.00 0.00 C ATOM 449 CD LYS A 208 28.138 7.899 -1.780 1.00 0.00 C ATOM 450 CE LYS A 208 28.730 8.106 -3.175 1.00 0.00 C ATOM 451 NZ LYS A 208 29.933 8.980 -3.086 1.00 0.00 N ATOM 0 H LYS A 208 24.043 7.932 -1.034 1.00 0.00 H new ATOM 0 HA LYS A 208 25.086 5.220 -1.257 1.00 0.00 H new ATOM 0 HB2 LYS A 208 26.076 7.834 -0.035 1.00 0.00 H new ATOM 0 HB3 LYS A 208 26.958 6.330 0.140 1.00 0.00 H new ATOM 0 HG2 LYS A 208 27.093 6.091 -2.340 1.00 0.00 H new ATOM 0 HG3 LYS A 208 26.148 7.552 -2.549 1.00 0.00 H new ATOM 0 HD2 LYS A 208 27.913 8.862 -1.321 1.00 0.00 H new ATOM 0 HD3 LYS A 208 28.861 7.400 -1.135 1.00 0.00 H new ATOM 0 HE2 LYS A 208 28.999 7.145 -3.613 1.00 0.00 H new ATOM 0 HE3 LYS A 208 27.988 8.559 -3.832 1.00 0.00 H new ATOM 0 HZ1 LYS A 208 29.923 9.665 -3.869 1.00 0.00 H new ATOM 0 HZ2 LYS A 208 29.925 9.490 -2.180 1.00 0.00 H new ATOM 0 HZ3 LYS A 208 30.792 8.396 -3.147 1.00 0.00 H new ATOM 465 N ASN A 209 23.510 6.243 1.348 1.00 0.00 N ATOM 466 CA ASN A 209 23.018 5.871 2.674 1.00 0.00 C ATOM 467 C ASN A 209 21.532 6.187 2.814 1.00 0.00 C ATOM 468 O ASN A 209 20.963 6.056 3.897 1.00 0.00 O ATOM 469 CB ASN A 209 23.814 6.624 3.741 1.00 0.00 C ATOM 470 CG ASN A 209 23.760 8.125 3.478 1.00 0.00 C ATOM 471 OD1 ASN A 209 24.511 8.887 4.086 1.00 0.00 O ATOM 472 ND2 ASN A 209 22.914 8.600 2.607 1.00 0.00 N ATOM 0 H ASN A 209 23.015 7.023 0.916 1.00 0.00 H new ATOM 0 HA ASN A 209 23.150 4.797 2.806 1.00 0.00 H new ATOM 0 HB2 ASN A 209 23.408 6.406 4.729 1.00 0.00 H new ATOM 0 HB3 ASN A 209 24.850 6.284 3.740 1.00 0.00 H new ATOM 0 HD21 ASN A 209 22.874 9.604 2.429 1.00 0.00 H new ATOM 0 HD22 ASN A 209 22.292 7.968 2.103 1.00 0.00 H new ATOM 479 N LYS A 210 20.913 6.595 1.711 1.00 0.00 N ATOM 480 CA LYS A 210 19.489 6.926 1.715 1.00 0.00 C ATOM 481 C LYS A 210 19.198 8.030 2.728 1.00 0.00 C ATOM 482 O LYS A 210 18.339 7.880 3.596 1.00 0.00 O ATOM 483 CB LYS A 210 18.654 5.686 2.061 1.00 0.00 C ATOM 484 CG LYS A 210 18.965 4.534 1.092 1.00 0.00 C ATOM 485 CD LYS A 210 18.313 4.769 -0.278 1.00 0.00 C ATOM 486 CE LYS A 210 18.610 3.568 -1.176 1.00 0.00 C ATOM 487 NZ LYS A 210 17.851 2.384 -0.684 1.00 0.00 N ATOM 0 H LYS A 210 21.371 6.705 0.806 1.00 0.00 H new ATOM 0 HA LYS A 210 19.220 7.276 0.718 1.00 0.00 H new ATOM 0 HB2 LYS A 210 18.864 5.374 3.084 1.00 0.00 H new ATOM 0 HB3 LYS A 210 17.593 5.931 2.014 1.00 0.00 H new ATOM 0 HG2 LYS A 210 20.044 4.437 0.972 1.00 0.00 H new ATOM 0 HG3 LYS A 210 18.606 3.595 1.512 1.00 0.00 H new ATOM 0 HD2 LYS A 210 17.237 4.900 -0.166 1.00 0.00 H new ATOM 0 HD3 LYS A 210 18.700 5.683 -0.729 1.00 0.00 H new ATOM 0 HE2 LYS A 210 18.330 3.791 -2.205 1.00 0.00 H new ATOM 0 HE3 LYS A 210 19.679 3.355 -1.175 1.00 0.00 H new ATOM 0 HZ1 LYS A 210 17.771 1.682 -1.447 1.00 0.00 H new ATOM 0 HZ2 LYS A 210 18.352 1.962 0.124 1.00 0.00 H new ATOM 0 HZ3 LYS A 210 16.900 2.681 -0.385 1.00 0.00 H new ATOM 501 N THR A 211 19.917 9.146 2.604 1.00 0.00 N ATOM 502 CA THR A 211 19.733 10.287 3.504 1.00 0.00 C ATOM 503 C THR A 211 19.602 11.577 2.707 1.00 0.00 C ATOM 504 O THR A 211 19.950 11.629 1.527 1.00 0.00 O ATOM 505 CB THR A 211 20.928 10.413 4.455 1.00 0.00 C ATOM 506 OG1 THR A 211 22.100 10.695 3.702 1.00 0.00 O ATOM 507 CG2 THR A 211 21.118 9.113 5.235 1.00 0.00 C ATOM 0 H THR A 211 20.632 9.285 1.890 1.00 0.00 H new ATOM 0 HA THR A 211 18.822 10.119 4.079 1.00 0.00 H new ATOM 0 HB THR A 211 20.742 11.223 5.160 1.00 0.00 H new ATOM 0 HG1 THR A 211 22.887 10.619 4.281 1.00 0.00 H new ATOM 0 HG21 THR A 211 21.970 9.213 5.908 1.00 0.00 H new ATOM 0 HG22 THR A 211 20.220 8.902 5.816 1.00 0.00 H new ATOM 0 HG23 THR A 211 21.300 8.294 4.539 1.00 0.00 H new ATOM 515 N THR A 212 19.111 12.622 3.365 1.00 0.00 N ATOM 516 CA THR A 212 18.946 13.926 2.719 1.00 0.00 C ATOM 517 C THR A 212 20.012 14.891 3.237 1.00 0.00 C ATOM 518 O THR A 212 20.295 14.912 4.435 1.00 0.00 O ATOM 519 CB THR A 212 17.563 14.495 3.041 1.00 0.00 C ATOM 520 OG1 THR A 212 17.479 14.782 4.430 1.00 0.00 O ATOM 521 CG2 THR A 212 16.482 13.482 2.666 1.00 0.00 C ATOM 0 H THR A 212 18.820 12.595 4.342 1.00 0.00 H new ATOM 0 HA THR A 212 19.048 13.803 1.641 1.00 0.00 H new ATOM 0 HB THR A 212 17.412 15.410 2.468 1.00 0.00 H new ATOM 0 HG1 THR A 212 16.593 15.148 4.635 1.00 0.00 H new ATOM 0 HG21 THR A 212 15.500 13.895 2.898 1.00 0.00 H new ATOM 0 HG22 THR A 212 16.541 13.265 1.599 1.00 0.00 H new ATOM 0 HG23 THR A 212 16.632 12.563 3.232 1.00 0.00 H new ATOM 529 N SER A 213 20.605 15.696 2.346 1.00 0.00 N ATOM 530 CA SER A 213 21.637 16.659 2.778 1.00 0.00 C ATOM 531 C SER A 213 21.516 17.970 1.986 1.00 0.00 C ATOM 532 O SER A 213 20.983 17.986 0.877 1.00 0.00 O ATOM 533 CB SER A 213 23.045 16.061 2.618 1.00 0.00 C ATOM 534 OG SER A 213 24.007 17.050 2.958 1.00 0.00 O ATOM 0 H SER A 213 20.399 15.705 1.347 1.00 0.00 H new ATOM 0 HA SER A 213 21.478 16.877 3.834 1.00 0.00 H new ATOM 0 HB2 SER A 213 23.159 15.188 3.261 1.00 0.00 H new ATOM 0 HB3 SER A 213 23.197 15.724 1.593 1.00 0.00 H new ATOM 0 HG SER A 213 24.908 16.677 2.861 1.00 0.00 H new ATOM 540 N TRP A 214 22.009 19.075 2.569 1.00 0.00 N ATOM 541 CA TRP A 214 21.945 20.401 1.913 1.00 0.00 C ATOM 542 C TRP A 214 23.356 20.896 1.580 1.00 0.00 C ATOM 543 O TRP A 214 23.525 21.871 0.853 1.00 0.00 O ATOM 544 CB TRP A 214 21.215 21.423 2.825 1.00 0.00 C ATOM 545 CG TRP A 214 20.957 22.714 2.085 1.00 0.00 C ATOM 546 CD1 TRP A 214 21.892 23.678 1.859 1.00 0.00 C ATOM 547 CD2 TRP A 214 19.706 23.224 1.498 1.00 0.00 C ATOM 548 NE1 TRP A 214 21.310 24.718 1.164 1.00 0.00 N ATOM 549 CE2 TRP A 214 19.973 24.493 0.920 1.00 0.00 C ATOM 550 CE3 TRP A 214 18.381 22.728 1.399 1.00 0.00 C ATOM 551 CZ2 TRP A 214 18.981 25.234 0.278 1.00 0.00 C ATOM 552 CZ3 TRP A 214 17.385 23.480 0.753 1.00 0.00 C ATOM 553 CH2 TRP A 214 17.684 24.728 0.195 1.00 0.00 C ATOM 0 H TRP A 214 22.454 19.082 3.487 1.00 0.00 H new ATOM 0 HA TRP A 214 21.381 20.303 0.985 1.00 0.00 H new ATOM 0 HB2 TRP A 214 20.271 21.001 3.169 1.00 0.00 H new ATOM 0 HB3 TRP A 214 21.817 21.621 3.712 1.00 0.00 H new ATOM 0 HD1 TRP A 214 22.924 23.635 2.174 1.00 0.00 H new ATOM 0 HE1 TRP A 214 21.811 25.555 0.866 1.00 0.00 H new ATOM 0 HE3 TRP A 214 18.136 21.766 1.823 1.00 0.00 H new ATOM 0 HZ2 TRP A 214 19.216 26.196 -0.153 1.00 0.00 H new ATOM 0 HZ3 TRP A 214 16.380 23.091 0.687 1.00 0.00 H new ATOM 0 HH2 TRP A 214 16.912 25.298 -0.299 1.00 0.00 H new