USER MOD reduce.3.24.130724 H: found=0, std=0, add=186, rem=0, adj=7 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= -8.57! C(o=-8.7!,f=-15!) USER MOD Set 1.2: A 211 THR OG1 : rot 180:sc= -0.102 USER MOD Single : A 194 GLN : amide:sc= 0 K(o=0,f=-0.84) USER MOD Single : A 197 THR OG1 : rot 180:sc= -0.675 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= -1.38 K(o=-1.4,f=-2.1!) USER MOD Single : A 208 LYS NZ :NH3+ 162:sc= -0.0903 (180deg=-0.579) USER MOD Single : A 209 ASN : amide:sc= -3.49! C(o=-3.5!,f=-6.3!) USER MOD Single : A 210 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 212 THR OG1 : rot 16:sc= 0.453! USER MOD Single : A 213 SER OG : rot 180:sc= -0.0183 USER MOD ----------------------------------------------------------------- ATOM 175 N GLY A 191 25.781 8.657 -7.090 1.00 0.00 N ATOM 176 CA GLY A 191 25.157 8.625 -5.758 1.00 0.00 C ATOM 177 C GLY A 191 24.936 10.040 -5.236 1.00 0.00 C ATOM 178 O GLY A 191 25.075 10.303 -4.042 1.00 0.00 O ATOM 0 HA2 GLY A 191 24.205 8.097 -5.809 1.00 0.00 H new ATOM 0 HA3 GLY A 191 25.792 8.071 -5.066 1.00 0.00 H new ATOM 182 N TRP A 192 24.590 10.946 -6.144 1.00 0.00 N ATOM 183 CA TRP A 192 24.352 12.333 -5.789 1.00 0.00 C ATOM 184 C TRP A 192 23.507 12.994 -6.869 1.00 0.00 C ATOM 185 O TRP A 192 24.034 13.631 -7.783 1.00 0.00 O ATOM 186 CB TRP A 192 25.685 13.068 -5.644 1.00 0.00 C ATOM 187 CG TRP A 192 26.404 12.564 -4.434 1.00 0.00 C ATOM 188 CD1 TRP A 192 27.357 11.603 -4.434 1.00 0.00 C ATOM 189 CD2 TRP A 192 26.246 12.982 -3.051 1.00 0.00 C ATOM 190 NE1 TRP A 192 27.792 11.407 -3.136 1.00 0.00 N ATOM 191 CE2 TRP A 192 27.137 12.236 -2.246 1.00 0.00 C ATOM 192 CE3 TRP A 192 25.423 13.931 -2.426 1.00 0.00 C ATOM 193 CZ2 TRP A 192 27.210 12.425 -0.868 1.00 0.00 C ATOM 194 CZ3 TRP A 192 25.491 14.127 -1.036 1.00 0.00 C ATOM 195 CH2 TRP A 192 26.383 13.375 -0.259 1.00 0.00 C ATOM 0 H TRP A 192 24.469 10.739 -7.135 1.00 0.00 H new ATOM 0 HA TRP A 192 23.820 12.378 -4.839 1.00 0.00 H new ATOM 0 HB2 TRP A 192 26.296 12.914 -6.533 1.00 0.00 H new ATOM 0 HB3 TRP A 192 25.513 14.141 -5.557 1.00 0.00 H new ATOM 0 HD1 TRP A 192 27.718 11.076 -5.305 1.00 0.00 H new ATOM 0 HE1 TRP A 192 28.509 10.733 -2.868 1.00 0.00 H new ATOM 0 HE3 TRP A 192 24.733 14.515 -3.017 1.00 0.00 H new ATOM 0 HZ2 TRP A 192 27.899 11.843 -0.274 1.00 0.00 H new ATOM 0 HZ3 TRP A 192 24.853 14.860 -0.564 1.00 0.00 H new ATOM 0 HH2 TRP A 192 26.432 13.529 0.809 1.00 0.00 H new ATOM 206 N GLU A 193 22.190 12.832 -6.758 1.00 0.00 N ATOM 207 CA GLU A 193 21.253 13.412 -7.737 1.00 0.00 C ATOM 208 C GLU A 193 20.397 14.485 -7.068 1.00 0.00 C ATOM 209 O GLU A 193 19.786 14.245 -6.029 1.00 0.00 O ATOM 210 CB GLU A 193 20.354 12.314 -8.350 1.00 0.00 C ATOM 211 CG GLU A 193 19.416 12.918 -9.406 1.00 0.00 C ATOM 212 CD GLU A 193 20.215 13.402 -10.612 1.00 0.00 C ATOM 213 OE1 GLU A 193 21.390 13.084 -10.690 1.00 0.00 O ATOM 214 OE2 GLU A 193 19.634 14.074 -11.449 1.00 0.00 O ATOM 0 H GLU A 193 21.742 12.308 -6.006 1.00 0.00 H new ATOM 0 HA GLU A 193 21.830 13.869 -8.541 1.00 0.00 H new ATOM 0 HB2 GLU A 193 20.973 11.540 -8.804 1.00 0.00 H new ATOM 0 HB3 GLU A 193 19.768 11.835 -7.566 1.00 0.00 H new ATOM 0 HG2 GLU A 193 18.685 12.173 -9.721 1.00 0.00 H new ATOM 0 HG3 GLU A 193 18.858 13.749 -8.974 1.00 0.00 H new ATOM 221 N GLN A 194 20.371 15.673 -7.667 1.00 0.00 N ATOM 222 CA GLN A 194 19.598 16.792 -7.114 1.00 0.00 C ATOM 223 C GLN A 194 18.107 16.641 -7.397 1.00 0.00 C ATOM 224 O GLN A 194 17.708 16.145 -8.452 1.00 0.00 O ATOM 225 CB GLN A 194 20.113 18.135 -7.678 1.00 0.00 C ATOM 226 CG GLN A 194 19.477 18.468 -9.043 1.00 0.00 C ATOM 227 CD GLN A 194 20.157 19.698 -9.637 1.00 0.00 C ATOM 228 OE1 GLN A 194 20.700 20.522 -8.902 1.00 0.00 O ATOM 229 NE2 GLN A 194 20.155 19.872 -10.930 1.00 0.00 N ATOM 0 H GLN A 194 20.871 15.889 -8.529 1.00 0.00 H new ATOM 0 HA GLN A 194 19.735 16.783 -6.033 1.00 0.00 H new ATOM 0 HB2 GLN A 194 19.893 18.934 -6.970 1.00 0.00 H new ATOM 0 HB3 GLN A 194 21.197 18.093 -7.783 1.00 0.00 H new ATOM 0 HG2 GLN A 194 19.580 17.620 -9.720 1.00 0.00 H new ATOM 0 HG3 GLN A 194 18.409 18.652 -8.923 1.00 0.00 H new ATOM 0 HE21 GLN A 194 19.704 19.187 -11.536 1.00 0.00 H new ATOM 0 HE22 GLN A 194 20.605 20.693 -11.335 1.00 0.00 H new ATOM 238 N ALA A 195 17.290 17.096 -6.452 1.00 0.00 N ATOM 239 CA ALA A 195 15.839 17.034 -6.620 1.00 0.00 C ATOM 240 C ALA A 195 15.140 17.890 -5.568 1.00 0.00 C ATOM 241 O ALA A 195 15.698 18.165 -4.505 1.00 0.00 O ATOM 242 CB ALA A 195 15.344 15.583 -6.532 1.00 0.00 C ATOM 0 H ALA A 195 17.601 17.507 -5.572 1.00 0.00 H new ATOM 0 HA ALA A 195 15.596 17.425 -7.608 1.00 0.00 H new ATOM 0 HB1 ALA A 195 14.262 15.559 -6.660 1.00 0.00 H new ATOM 0 HB2 ALA A 195 15.815 14.990 -7.316 1.00 0.00 H new ATOM 0 HB3 ALA A 195 15.604 15.168 -5.558 1.00 0.00 H new ATOM 248 N ILE A 196 13.915 18.307 -5.873 1.00 0.00 N ATOM 249 CA ILE A 196 13.136 19.135 -4.954 1.00 0.00 C ATOM 250 C ILE A 196 12.259 18.243 -4.050 1.00 0.00 C ATOM 251 O ILE A 196 11.557 17.362 -4.543 1.00 0.00 O ATOM 252 CB ILE A 196 12.267 20.142 -5.775 1.00 0.00 C ATOM 253 CG1 ILE A 196 10.823 19.647 -5.985 1.00 0.00 C ATOM 254 CG2 ILE A 196 12.889 20.387 -7.158 1.00 0.00 C ATOM 255 CD1 ILE A 196 10.776 18.358 -6.827 1.00 0.00 C ATOM 0 H ILE A 196 13.439 18.086 -6.748 1.00 0.00 H new ATOM 0 HA ILE A 196 13.807 19.703 -4.309 1.00 0.00 H new ATOM 0 HB ILE A 196 12.240 21.062 -5.191 1.00 0.00 H new ATOM 0 HG12 ILE A 196 10.357 19.466 -5.017 1.00 0.00 H new ATOM 0 HG13 ILE A 196 10.240 20.425 -6.479 1.00 0.00 H new ATOM 0 HG21 ILE A 196 12.271 21.090 -7.716 1.00 0.00 H new ATOM 0 HG22 ILE A 196 13.891 20.800 -7.038 1.00 0.00 H new ATOM 0 HG23 ILE A 196 12.948 19.445 -7.703 1.00 0.00 H new ATOM 0 HD11 ILE A 196 9.740 18.042 -6.952 1.00 0.00 H new ATOM 0 HD12 ILE A 196 11.218 18.546 -7.805 1.00 0.00 H new ATOM 0 HD13 ILE A 196 11.336 17.572 -6.321 1.00 0.00 H new ATOM 267 N THR A 197 12.277 18.479 -2.735 1.00 0.00 N ATOM 268 CA THR A 197 11.447 17.686 -1.827 1.00 0.00 C ATOM 269 C THR A 197 9.973 17.974 -2.115 1.00 0.00 C ATOM 270 O THR A 197 9.659 18.990 -2.730 1.00 0.00 O ATOM 271 CB THR A 197 11.775 18.041 -0.356 1.00 0.00 C ATOM 272 OG1 THR A 197 10.576 18.111 0.402 1.00 0.00 O ATOM 273 CG2 THR A 197 12.478 19.399 -0.281 1.00 0.00 C ATOM 0 H THR A 197 12.844 19.197 -2.284 1.00 0.00 H new ATOM 0 HA THR A 197 11.651 16.627 -1.983 1.00 0.00 H new ATOM 0 HB THR A 197 12.429 17.267 0.046 1.00 0.00 H new ATOM 0 HG1 THR A 197 10.790 18.334 1.332 1.00 0.00 H new ATOM 0 HG21 THR A 197 12.702 19.636 0.759 1.00 0.00 H new ATOM 0 HG22 THR A 197 13.405 19.361 -0.853 1.00 0.00 H new ATOM 0 HG23 THR A 197 11.827 20.169 -0.696 1.00 0.00 H new ATOM 281 N PRO A 198 9.059 17.135 -1.681 1.00 0.00 N ATOM 282 CA PRO A 198 7.606 17.385 -1.912 1.00 0.00 C ATOM 283 C PRO A 198 7.225 18.808 -1.497 1.00 0.00 C ATOM 284 O PRO A 198 6.327 19.420 -2.075 1.00 0.00 O ATOM 285 CB PRO A 198 6.908 16.341 -1.028 1.00 0.00 C ATOM 286 CG PRO A 198 7.892 15.224 -0.895 1.00 0.00 C ATOM 287 CD PRO A 198 9.285 15.865 -0.953 1.00 0.00 C ATOM 0 HA PRO A 198 7.323 17.299 -2.961 1.00 0.00 H new ATOM 0 HB2 PRO A 198 6.650 16.758 -0.054 1.00 0.00 H new ATOM 0 HB3 PRO A 198 5.979 15.996 -1.483 1.00 0.00 H new ATOM 0 HG2 PRO A 198 7.749 14.690 0.044 1.00 0.00 H new ATOM 0 HG3 PRO A 198 7.765 14.497 -1.697 1.00 0.00 H new ATOM 0 HD2 PRO A 198 9.686 16.042 0.045 1.00 0.00 H new ATOM 0 HD3 PRO A 198 9.998 15.226 -1.474 1.00 0.00 H new ATOM 295 N GLU A 199 7.932 19.323 -0.497 1.00 0.00 N ATOM 296 CA GLU A 199 7.681 20.683 -0.006 1.00 0.00 C ATOM 297 C GLU A 199 8.007 21.712 -1.091 1.00 0.00 C ATOM 298 O GLU A 199 7.563 22.858 -1.023 1.00 0.00 O ATOM 299 CB GLU A 199 8.536 20.940 1.244 1.00 0.00 C ATOM 300 CG GLU A 199 8.250 22.335 1.803 1.00 0.00 C ATOM 301 CD GLU A 199 9.040 22.546 3.090 1.00 0.00 C ATOM 302 OE1 GLU A 199 10.220 22.235 3.094 1.00 0.00 O ATOM 303 OE2 GLU A 199 8.455 23.013 4.053 1.00 0.00 O ATOM 0 H GLU A 199 8.679 18.828 -0.010 1.00 0.00 H new ATOM 0 HA GLU A 199 6.626 20.781 0.252 1.00 0.00 H new ATOM 0 HB2 GLU A 199 8.322 20.186 2.001 1.00 0.00 H new ATOM 0 HB3 GLU A 199 9.593 20.850 0.995 1.00 0.00 H new ATOM 0 HG2 GLU A 199 8.522 23.094 1.069 1.00 0.00 H new ATOM 0 HG3 GLU A 199 7.183 22.448 1.997 1.00 0.00 H new ATOM 310 N GLY A 200 8.778 21.296 -2.097 1.00 0.00 N ATOM 311 CA GLY A 200 9.153 22.196 -3.194 1.00 0.00 C ATOM 312 C GLY A 200 10.518 22.841 -2.931 1.00 0.00 C ATOM 313 O GLY A 200 10.943 23.720 -3.680 1.00 0.00 O ATOM 0 H GLY A 200 9.153 20.351 -2.177 1.00 0.00 H new ATOM 0 HA2 GLY A 200 9.184 21.640 -4.131 1.00 0.00 H new ATOM 0 HA3 GLY A 200 8.396 22.972 -3.308 1.00 0.00 H new ATOM 317 N GLU A 201 11.205 22.407 -1.861 1.00 0.00 N ATOM 318 CA GLU A 201 12.518 22.968 -1.528 1.00 0.00 C ATOM 319 C GLU A 201 13.633 22.186 -2.235 1.00 0.00 C ATOM 320 O GLU A 201 13.585 20.959 -2.325 1.00 0.00 O ATOM 321 CB GLU A 201 12.710 22.922 0.008 1.00 0.00 C ATOM 322 CG GLU A 201 13.339 24.226 0.522 1.00 0.00 C ATOM 323 CD GLU A 201 14.742 24.388 -0.047 1.00 0.00 C ATOM 324 OE1 GLU A 201 15.443 23.396 -0.124 1.00 0.00 O ATOM 325 OE2 GLU A 201 15.095 25.503 -0.395 1.00 0.00 O ATOM 0 H GLU A 201 10.877 21.682 -1.223 1.00 0.00 H new ATOM 0 HA GLU A 201 12.568 24.002 -1.869 1.00 0.00 H new ATOM 0 HB2 GLU A 201 11.748 22.762 0.494 1.00 0.00 H new ATOM 0 HB3 GLU A 201 13.346 22.078 0.274 1.00 0.00 H new ATOM 0 HG2 GLU A 201 12.721 25.076 0.234 1.00 0.00 H new ATOM 0 HG3 GLU A 201 13.379 24.216 1.611 1.00 0.00 H new ATOM 332 N ILE A 202 14.634 22.910 -2.727 1.00 0.00 N ATOM 333 CA ILE A 202 15.767 22.287 -3.419 1.00 0.00 C ATOM 334 C ILE A 202 16.713 21.655 -2.405 1.00 0.00 C ATOM 335 O ILE A 202 17.045 22.244 -1.378 1.00 0.00 O ATOM 336 CB ILE A 202 16.467 23.336 -4.354 1.00 0.00 C ATOM 337 CG1 ILE A 202 16.278 22.978 -5.873 1.00 0.00 C ATOM 338 CG2 ILE A 202 17.970 23.443 -4.039 1.00 0.00 C ATOM 339 CD1 ILE A 202 15.109 23.767 -6.488 1.00 0.00 C ATOM 0 H ILE A 202 14.687 23.927 -2.662 1.00 0.00 H new ATOM 0 HA ILE A 202 15.417 21.480 -4.063 1.00 0.00 H new ATOM 0 HB ILE A 202 15.990 24.297 -4.161 1.00 0.00 H new ATOM 0 HG12 ILE A 202 17.196 23.198 -6.418 1.00 0.00 H new ATOM 0 HG13 ILE A 202 16.094 21.909 -5.977 1.00 0.00 H new ATOM 0 HG21 ILE A 202 18.429 24.177 -4.702 1.00 0.00 H new ATOM 0 HG22 ILE A 202 18.103 23.756 -3.003 1.00 0.00 H new ATOM 0 HG23 ILE A 202 18.443 22.473 -4.189 1.00 0.00 H new ATOM 0 HD11 ILE A 202 15.002 23.499 -7.539 1.00 0.00 H new ATOM 0 HD12 ILE A 202 14.188 23.526 -5.957 1.00 0.00 H new ATOM 0 HD13 ILE A 202 15.307 24.836 -6.405 1.00 0.00 H new ATOM 351 N TYR A 203 17.133 20.435 -2.717 1.00 0.00 N ATOM 352 CA TYR A 203 18.030 19.697 -1.840 1.00 0.00 C ATOM 353 C TYR A 203 18.708 18.563 -2.620 1.00 0.00 C ATOM 354 O TYR A 203 18.307 18.253 -3.742 1.00 0.00 O ATOM 355 CB TYR A 203 17.263 19.198 -0.590 1.00 0.00 C ATOM 356 CG TYR A 203 16.487 17.910 -0.846 1.00 0.00 C ATOM 357 CD1 TYR A 203 15.395 17.891 -1.726 1.00 0.00 C ATOM 358 CD2 TYR A 203 16.842 16.740 -0.160 1.00 0.00 C ATOM 359 CE1 TYR A 203 14.676 16.710 -1.932 1.00 0.00 C ATOM 360 CE2 TYR A 203 16.118 15.559 -0.359 1.00 0.00 C ATOM 361 CZ TYR A 203 15.038 15.542 -1.251 1.00 0.00 C ATOM 362 OH TYR A 203 14.323 14.377 -1.447 1.00 0.00 O ATOM 0 H TYR A 203 16.868 19.938 -3.567 1.00 0.00 H new ATOM 0 HA TYR A 203 18.823 20.353 -1.480 1.00 0.00 H new ATOM 0 HB2 TYR A 203 17.970 19.035 0.223 1.00 0.00 H new ATOM 0 HB3 TYR A 203 16.572 19.974 -0.260 1.00 0.00 H new ATOM 0 HD1 TYR A 203 15.108 18.793 -2.247 1.00 0.00 H new ATOM 0 HD2 TYR A 203 17.677 16.750 0.525 1.00 0.00 H new ATOM 0 HE1 TYR A 203 13.841 16.699 -2.617 1.00 0.00 H new ATOM 0 HE2 TYR A 203 16.392 14.661 0.175 1.00 0.00 H new ATOM 0 HH TYR A 203 14.707 13.661 -0.899 1.00 0.00 H new ATOM 372 N TYR A 204 19.769 17.986 -2.050 1.00 0.00 N ATOM 373 CA TYR A 204 20.539 16.931 -2.725 1.00 0.00 C ATOM 374 C TYR A 204 20.308 15.561 -2.058 1.00 0.00 C ATOM 375 O TYR A 204 20.099 15.486 -0.846 1.00 0.00 O ATOM 376 CB TYR A 204 22.032 17.330 -2.657 1.00 0.00 C ATOM 377 CG TYR A 204 22.425 18.190 -3.851 1.00 0.00 C ATOM 378 CD1 TYR A 204 21.774 19.414 -4.096 1.00 0.00 C ATOM 379 CD2 TYR A 204 23.468 17.777 -4.694 1.00 0.00 C ATOM 380 CE1 TYR A 204 22.169 20.212 -5.179 1.00 0.00 C ATOM 381 CE2 TYR A 204 23.855 18.574 -5.777 1.00 0.00 C ATOM 382 CZ TYR A 204 23.207 19.791 -6.019 1.00 0.00 C ATOM 383 OH TYR A 204 23.595 20.579 -7.083 1.00 0.00 O ATOM 0 H TYR A 204 20.117 18.230 -1.123 1.00 0.00 H new ATOM 0 HA TYR A 204 20.216 16.835 -3.762 1.00 0.00 H new ATOM 0 HB2 TYR A 204 22.224 17.876 -1.733 1.00 0.00 H new ATOM 0 HB3 TYR A 204 22.651 16.433 -2.632 1.00 0.00 H new ATOM 0 HD1 TYR A 204 20.971 19.738 -3.450 1.00 0.00 H new ATOM 0 HD2 TYR A 204 23.974 16.841 -4.506 1.00 0.00 H new ATOM 0 HE1 TYR A 204 21.672 21.153 -5.366 1.00 0.00 H new ATOM 0 HE2 TYR A 204 24.654 18.250 -6.427 1.00 0.00 H new ATOM 0 HH TYR A 204 24.329 20.142 -7.564 1.00 0.00 H new ATOM 393 N ILE A 205 20.323 14.476 -2.859 1.00 0.00 N ATOM 394 CA ILE A 205 20.090 13.123 -2.335 1.00 0.00 C ATOM 395 C ILE A 205 21.354 12.270 -2.377 1.00 0.00 C ATOM 396 O ILE A 205 21.986 12.126 -3.424 1.00 0.00 O ATOM 397 CB ILE A 205 19.019 12.425 -3.190 1.00 0.00 C ATOM 398 CG1 ILE A 205 17.908 13.425 -3.543 1.00 0.00 C ATOM 399 CG2 ILE A 205 18.429 11.252 -2.403 1.00 0.00 C ATOM 400 CD1 ILE A 205 16.707 12.687 -4.152 1.00 0.00 C ATOM 0 H ILE A 205 20.493 14.514 -3.864 1.00 0.00 H new ATOM 0 HA ILE A 205 19.769 13.225 -1.298 1.00 0.00 H new ATOM 0 HB ILE A 205 19.471 12.054 -4.110 1.00 0.00 H new ATOM 0 HG12 ILE A 205 17.597 13.966 -2.649 1.00 0.00 H new ATOM 0 HG13 ILE A 205 18.285 14.166 -4.248 1.00 0.00 H new ATOM 0 HG21 ILE A 205 17.669 10.755 -3.006 1.00 0.00 H new ATOM 0 HG22 ILE A 205 19.220 10.543 -2.159 1.00 0.00 H new ATOM 0 HG23 ILE A 205 17.977 11.622 -1.483 1.00 0.00 H new ATOM 0 HD11 ILE A 205 15.925 13.406 -4.398 1.00 0.00 H new ATOM 0 HD12 ILE A 205 17.020 12.167 -5.057 1.00 0.00 H new ATOM 0 HD13 ILE A 205 16.322 11.964 -3.433 1.00 0.00 H new ATOM 412 N ASN A 206 21.689 11.677 -1.231 1.00 0.00 N ATOM 413 CA ASN A 206 22.852 10.798 -1.126 1.00 0.00 C ATOM 414 C ASN A 206 22.377 9.344 -1.189 1.00 0.00 C ATOM 415 O ASN A 206 21.823 8.830 -0.217 1.00 0.00 O ATOM 416 CB ASN A 206 23.588 11.046 0.201 1.00 0.00 C ATOM 417 CG ASN A 206 23.561 12.532 0.544 1.00 0.00 C ATOM 418 OD1 ASN A 206 23.109 13.349 -0.258 1.00 0.00 O ATOM 419 ND2 ASN A 206 24.015 12.932 1.699 1.00 0.00 N ATOM 0 H ASN A 206 21.169 11.790 -0.361 1.00 0.00 H new ATOM 0 HA ASN A 206 23.539 11.003 -1.947 1.00 0.00 H new ATOM 0 HB2 ASN A 206 23.118 10.472 0.999 1.00 0.00 H new ATOM 0 HB3 ASN A 206 24.619 10.701 0.124 1.00 0.00 H new ATOM 0 HD21 ASN A 206 23.996 13.923 1.939 1.00 0.00 H new ATOM 0 HD22 ASN A 206 24.389 12.254 2.363 1.00 0.00 H new ATOM 426 N HIS A 207 22.573 8.687 -2.330 1.00 0.00 N ATOM 427 CA HIS A 207 22.130 7.303 -2.473 1.00 0.00 C ATOM 428 C HIS A 207 22.865 6.405 -1.487 1.00 0.00 C ATOM 429 O HIS A 207 22.293 5.464 -0.937 1.00 0.00 O ATOM 430 CB HIS A 207 22.397 6.807 -3.891 1.00 0.00 C ATOM 431 CG HIS A 207 21.682 7.694 -4.872 1.00 0.00 C ATOM 432 ND1 HIS A 207 21.882 7.599 -6.241 1.00 0.00 N ATOM 433 CD2 HIS A 207 20.767 8.704 -4.697 1.00 0.00 C ATOM 434 CE1 HIS A 207 21.105 8.527 -6.830 1.00 0.00 C ATOM 435 NE2 HIS A 207 20.405 9.229 -5.934 1.00 0.00 N ATOM 0 H HIS A 207 23.027 9.081 -3.154 1.00 0.00 H new ATOM 0 HA HIS A 207 21.060 7.266 -2.268 1.00 0.00 H new ATOM 0 HB2 HIS A 207 23.468 6.811 -4.094 1.00 0.00 H new ATOM 0 HB3 HIS A 207 22.056 5.777 -3.999 1.00 0.00 H new ATOM 0 HD2 HIS A 207 20.386 9.040 -3.744 1.00 0.00 H new ATOM 0 HE1 HIS A 207 21.054 8.685 -7.897 1.00 0.00 H new ATOM 0 HE2 HIS A 207 19.747 9.987 -6.117 1.00 0.00 H new ATOM 443 N LYS A 208 24.142 6.697 -1.289 1.00 0.00 N ATOM 444 CA LYS A 208 24.974 5.907 -0.389 1.00 0.00 C ATOM 445 C LYS A 208 24.254 5.609 0.928 1.00 0.00 C ATOM 446 O LYS A 208 24.705 4.769 1.705 1.00 0.00 O ATOM 447 CB LYS A 208 26.298 6.640 -0.120 1.00 0.00 C ATOM 448 CG LYS A 208 26.098 7.799 0.869 1.00 0.00 C ATOM 449 CD LYS A 208 27.395 8.607 0.960 1.00 0.00 C ATOM 450 CE LYS A 208 27.206 9.780 1.925 1.00 0.00 C ATOM 451 NZ LYS A 208 26.857 9.258 3.277 1.00 0.00 N ATOM 0 H LYS A 208 24.626 7.474 -1.738 1.00 0.00 H new ATOM 0 HA LYS A 208 25.182 4.953 -0.874 1.00 0.00 H new ATOM 0 HB2 LYS A 208 27.031 5.939 0.280 1.00 0.00 H new ATOM 0 HB3 LYS A 208 26.702 7.023 -1.057 1.00 0.00 H new ATOM 0 HG2 LYS A 208 25.279 8.438 0.539 1.00 0.00 H new ATOM 0 HG3 LYS A 208 25.825 7.413 1.851 1.00 0.00 H new ATOM 0 HD2 LYS A 208 28.209 7.969 1.303 1.00 0.00 H new ATOM 0 HD3 LYS A 208 27.674 8.977 -0.027 1.00 0.00 H new ATOM 0 HE2 LYS A 208 28.119 10.373 1.977 1.00 0.00 H new ATOM 0 HE3 LYS A 208 26.417 10.440 1.563 1.00 0.00 H new ATOM 0 HZ1 LYS A 208 27.025 9.998 3.989 1.00 0.00 H new ATOM 0 HZ2 LYS A 208 25.854 8.982 3.294 1.00 0.00 H new ATOM 0 HZ3 LYS A 208 27.448 8.430 3.493 1.00 0.00 H new ATOM 465 N ASN A 209 23.137 6.289 1.178 1.00 0.00 N ATOM 466 CA ASN A 209 22.392 6.054 2.418 1.00 0.00 C ATOM 467 C ASN A 209 20.962 6.592 2.328 1.00 0.00 C ATOM 468 O ASN A 209 20.252 6.646 3.330 1.00 0.00 O ATOM 469 CB ASN A 209 23.112 6.722 3.594 1.00 0.00 C ATOM 470 CG ASN A 209 22.485 6.262 4.913 1.00 0.00 C ATOM 471 OD1 ASN A 209 21.556 5.454 4.903 1.00 0.00 O ATOM 472 ND2 ASN A 209 22.928 6.729 6.056 1.00 0.00 N ATOM 0 H ASN A 209 22.733 6.991 0.557 1.00 0.00 H new ATOM 0 HA ASN A 209 22.342 4.976 2.574 1.00 0.00 H new ATOM 0 HB2 ASN A 209 24.172 6.467 3.576 1.00 0.00 H new ATOM 0 HB3 ASN A 209 23.043 7.806 3.506 1.00 0.00 H new ATOM 0 HD21 ASN A 209 22.503 6.423 6.931 1.00 0.00 H new ATOM 0 HD22 ASN A 209 23.697 7.399 6.070 1.00 0.00 H new ATOM 479 N LYS A 210 20.542 6.988 1.132 1.00 0.00 N ATOM 480 CA LYS A 210 19.189 7.518 0.957 1.00 0.00 C ATOM 481 C LYS A 210 18.940 8.650 1.950 1.00 0.00 C ATOM 482 O LYS A 210 17.795 8.935 2.304 1.00 0.00 O ATOM 483 CB LYS A 210 18.146 6.417 1.201 1.00 0.00 C ATOM 484 CG LYS A 210 18.408 5.183 0.318 1.00 0.00 C ATOM 485 CD LYS A 210 18.112 5.490 -1.157 1.00 0.00 C ATOM 486 CE LYS A 210 18.321 4.224 -1.989 1.00 0.00 C ATOM 487 NZ LYS A 210 18.067 4.528 -3.426 1.00 0.00 N ATOM 0 H LYS A 210 21.104 6.955 0.282 1.00 0.00 H new ATOM 0 HA LYS A 210 19.099 7.889 -0.064 1.00 0.00 H new ATOM 0 HB2 LYS A 210 18.164 6.124 2.251 1.00 0.00 H new ATOM 0 HB3 LYS A 210 17.149 6.807 0.996 1.00 0.00 H new ATOM 0 HG2 LYS A 210 19.446 4.867 0.426 1.00 0.00 H new ATOM 0 HG3 LYS A 210 17.786 4.353 0.653 1.00 0.00 H new ATOM 0 HD2 LYS A 210 17.088 5.847 -1.268 1.00 0.00 H new ATOM 0 HD3 LYS A 210 18.767 6.285 -1.513 1.00 0.00 H new ATOM 0 HE2 LYS A 210 19.338 3.854 -1.859 1.00 0.00 H new ATOM 0 HE3 LYS A 210 17.649 3.437 -1.648 1.00 0.00 H new ATOM 0 HZ1 LYS A 210 18.209 3.668 -3.993 1.00 0.00 H new ATOM 0 HZ2 LYS A 210 17.089 4.862 -3.543 1.00 0.00 H new ATOM 0 HZ3 LYS A 210 18.726 5.266 -3.746 1.00 0.00 H new ATOM 501 N THR A 211 20.015 9.290 2.399 1.00 0.00 N ATOM 502 CA THR A 211 19.895 10.388 3.357 1.00 0.00 C ATOM 503 C THR A 211 19.642 11.704 2.634 1.00 0.00 C ATOM 504 O THR A 211 19.866 11.818 1.429 1.00 0.00 O ATOM 505 CB THR A 211 21.181 10.511 4.185 1.00 0.00 C ATOM 506 OG1 THR A 211 22.302 10.524 3.312 1.00 0.00 O ATOM 507 CG2 THR A 211 21.306 9.332 5.154 1.00 0.00 C ATOM 0 H THR A 211 20.971 9.072 2.119 1.00 0.00 H new ATOM 0 HA THR A 211 19.054 10.172 4.016 1.00 0.00 H new ATOM 0 HB THR A 211 21.145 11.437 4.759 1.00 0.00 H new ATOM 0 HG1 THR A 211 23.125 10.604 3.838 1.00 0.00 H new ATOM 0 HG21 THR A 211 22.223 9.434 5.734 1.00 0.00 H new ATOM 0 HG22 THR A 211 20.449 9.323 5.828 1.00 0.00 H new ATOM 0 HG23 THR A 211 21.335 8.399 4.591 1.00 0.00 H new ATOM 515 N THR A 212 19.188 12.703 3.388 1.00 0.00 N ATOM 516 CA THR A 212 18.916 14.030 2.828 1.00 0.00 C ATOM 517 C THR A 212 19.993 15.005 3.306 1.00 0.00 C ATOM 518 O THR A 212 20.316 15.027 4.494 1.00 0.00 O ATOM 519 CB THR A 212 17.549 14.518 3.314 1.00 0.00 C ATOM 520 OG1 THR A 212 17.598 14.727 4.719 1.00 0.00 O ATOM 521 CG2 THR A 212 16.483 13.470 2.991 1.00 0.00 C ATOM 0 H THR A 212 19.000 12.621 4.387 1.00 0.00 H new ATOM 0 HA THR A 212 18.920 13.975 1.739 1.00 0.00 H new ATOM 0 HB THR A 212 17.298 15.453 2.813 1.00 0.00 H new ATOM 0 HG1 THR A 212 18.533 14.767 5.011 1.00 0.00 H new ATOM 0 HG21 THR A 212 15.511 13.821 3.338 1.00 0.00 H new ATOM 0 HG22 THR A 212 16.447 13.308 1.914 1.00 0.00 H new ATOM 0 HG23 THR A 212 16.731 12.533 3.490 1.00 0.00 H new ATOM 529 N SER A 213 20.558 15.815 2.404 1.00 0.00 N ATOM 530 CA SER A 213 21.600 16.768 2.828 1.00 0.00 C ATOM 531 C SER A 213 21.676 17.976 1.886 1.00 0.00 C ATOM 532 O SER A 213 21.337 17.872 0.707 1.00 0.00 O ATOM 533 CB SER A 213 22.965 16.069 2.888 1.00 0.00 C ATOM 534 OG SER A 213 23.968 17.028 3.195 1.00 0.00 O ATOM 0 H SER A 213 20.326 15.836 1.411 1.00 0.00 H new ATOM 0 HA SER A 213 21.333 17.130 3.821 1.00 0.00 H new ATOM 0 HB2 SER A 213 22.952 15.284 3.644 1.00 0.00 H new ATOM 0 HB3 SER A 213 23.184 15.589 1.934 1.00 0.00 H new ATOM 0 HG SER A 213 24.842 16.586 3.236 1.00 0.00 H new ATOM 540 N TRP A 214 22.130 19.125 2.415 1.00 0.00 N ATOM 541 CA TRP A 214 22.250 20.348 1.607 1.00 0.00 C ATOM 542 C TRP A 214 23.689 20.529 1.122 1.00 0.00 C ATOM 543 O TRP A 214 23.974 21.420 0.322 1.00 0.00 O ATOM 544 CB TRP A 214 21.819 21.585 2.423 1.00 0.00 C ATOM 545 CG TRP A 214 20.703 21.201 3.363 1.00 0.00 C ATOM 546 CD1 TRP A 214 20.875 20.765 4.642 1.00 0.00 C ATOM 547 CD2 TRP A 214 19.252 21.202 3.131 1.00 0.00 C ATOM 548 NE1 TRP A 214 19.639 20.511 5.200 1.00 0.00 N ATOM 549 CE2 TRP A 214 18.611 20.763 4.318 1.00 0.00 C ATOM 550 CE3 TRP A 214 18.430 21.539 2.029 1.00 0.00 C ATOM 551 CZ2 TRP A 214 17.223 20.660 4.409 1.00 0.00 C ATOM 552 CZ3 TRP A 214 17.032 21.435 2.125 1.00 0.00 C ATOM 553 CH2 TRP A 214 16.431 20.998 3.312 1.00 0.00 C ATOM 0 H TRP A 214 22.417 19.231 3.388 1.00 0.00 H new ATOM 0 HA TRP A 214 21.592 20.248 0.744 1.00 0.00 H new ATOM 0 HB2 TRP A 214 22.666 21.976 2.987 1.00 0.00 H new ATOM 0 HB3 TRP A 214 21.488 22.379 1.753 1.00 0.00 H new ATOM 0 HD1 TRP A 214 21.825 20.639 5.139 1.00 0.00 H new ATOM 0 HE1 TRP A 214 19.502 20.176 6.154 1.00 0.00 H new ATOM 0 HE3 TRP A 214 18.880 21.878 1.108 1.00 0.00 H new ATOM 0 HZ2 TRP A 214 16.763 20.320 5.325 1.00 0.00 H new ATOM 0 HZ3 TRP A 214 16.416 21.694 1.277 1.00 0.00 H new ATOM 0 HH2 TRP A 214 15.356 20.923 3.378 1.00 0.00 H new