USER MOD reduce.3.24.130724 H: found=0, std=0, add=186, rem=0, adj=10 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= -3.31 K(o=-2.5,f=-5.3!) USER MOD Set 1.2: A 209 ASN :FLIP amide:sc= -0.375 F(o=-11!,f=-2.5) USER MOD Set 1.3: A 211 THR OG1 : rot -74:sc= 1.2 USER MOD Single : A 194 GLN :FLIP amide:sc= 0 F(o=-0.88,f=0) USER MOD Single : A 197 THR OG1 : rot 180:sc= -1.29 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= -2.46! X(o=-2.5!,f=-2.4) USER MOD Single : A 208 LYS NZ :NH3+ -148:sc= -0.772 (180deg=-2.27!) USER MOD Single : A 210 LYS NZ :NH3+ -163:sc= -0.0255 (180deg=-0.351) USER MOD Single : A 212 THR OG1 : rot 180:sc= 0 USER MOD Single : A 213 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 175 N GLY A 191 24.863 8.562 -7.105 1.00 0.00 N ATOM 176 CA GLY A 191 24.902 8.642 -5.636 1.00 0.00 C ATOM 177 C GLY A 191 24.769 10.091 -5.185 1.00 0.00 C ATOM 178 O GLY A 191 24.915 10.403 -4.003 1.00 0.00 O ATOM 0 HA2 GLY A 191 24.095 8.045 -5.210 1.00 0.00 H new ATOM 0 HA3 GLY A 191 25.838 8.223 -5.266 1.00 0.00 H new ATOM 182 N TRP A 192 24.486 10.966 -6.145 1.00 0.00 N ATOM 183 CA TRP A 192 24.337 12.387 -5.874 1.00 0.00 C ATOM 184 C TRP A 192 23.518 13.047 -6.976 1.00 0.00 C ATOM 185 O TRP A 192 24.073 13.649 -7.895 1.00 0.00 O ATOM 186 CB TRP A 192 25.713 13.051 -5.799 1.00 0.00 C ATOM 187 CG TRP A 192 26.435 12.584 -4.577 1.00 0.00 C ATOM 188 CD1 TRP A 192 27.461 11.703 -4.566 1.00 0.00 C ATOM 189 CD2 TRP A 192 26.205 12.959 -3.190 1.00 0.00 C ATOM 190 NE1 TRP A 192 27.878 11.518 -3.259 1.00 0.00 N ATOM 191 CE2 TRP A 192 27.132 12.272 -2.375 1.00 0.00 C ATOM 192 CE3 TRP A 192 25.288 13.823 -2.570 1.00 0.00 C ATOM 193 CZ2 TRP A 192 27.149 12.439 -0.988 1.00 0.00 C ATOM 194 CZ3 TRP A 192 25.301 13.993 -1.177 1.00 0.00 C ATOM 195 CH2 TRP A 192 26.231 13.303 -0.387 1.00 0.00 C ATOM 0 H TRP A 192 24.355 10.711 -7.124 1.00 0.00 H new ATOM 0 HA TRP A 192 23.823 12.509 -4.921 1.00 0.00 H new ATOM 0 HB2 TRP A 192 26.293 12.809 -6.690 1.00 0.00 H new ATOM 0 HB3 TRP A 192 25.603 14.135 -5.775 1.00 0.00 H new ATOM 0 HD1 TRP A 192 27.886 11.222 -5.435 1.00 0.00 H new ATOM 0 HE1 TRP A 192 28.642 10.901 -2.983 1.00 0.00 H new ATOM 0 HE3 TRP A 192 24.568 14.360 -3.169 1.00 0.00 H new ATOM 0 HZ2 TRP A 192 27.867 11.904 -0.385 1.00 0.00 H new ATOM 0 HZ3 TRP A 192 24.590 14.659 -0.711 1.00 0.00 H new ATOM 0 HH2 TRP A 192 26.238 13.439 0.684 1.00 0.00 H new ATOM 206 N GLU A 193 22.196 12.929 -6.875 1.00 0.00 N ATOM 207 CA GLU A 193 21.290 13.522 -7.875 1.00 0.00 C ATOM 208 C GLU A 193 20.416 14.598 -7.228 1.00 0.00 C ATOM 209 O GLU A 193 19.699 14.332 -6.262 1.00 0.00 O ATOM 210 CB GLU A 193 20.401 12.437 -8.514 1.00 0.00 C ATOM 211 CG GLU A 193 19.519 13.061 -9.597 1.00 0.00 C ATOM 212 CD GLU A 193 18.678 11.982 -10.269 1.00 0.00 C ATOM 213 OE1 GLU A 193 18.635 10.881 -9.746 1.00 0.00 O ATOM 214 OE2 GLU A 193 18.090 12.272 -11.299 1.00 0.00 O ATOM 0 H GLU A 193 21.724 12.433 -6.119 1.00 0.00 H new ATOM 0 HA GLU A 193 21.897 13.980 -8.656 1.00 0.00 H new ATOM 0 HB2 GLU A 193 21.023 11.652 -8.946 1.00 0.00 H new ATOM 0 HB3 GLU A 193 19.779 11.968 -7.751 1.00 0.00 H new ATOM 0 HG2 GLU A 193 18.870 13.819 -9.158 1.00 0.00 H new ATOM 0 HG3 GLU A 193 20.140 13.564 -10.338 1.00 0.00 H new ATOM 221 N GLN A 194 20.489 15.821 -7.758 1.00 0.00 N ATOM 222 CA GLN A 194 19.697 16.929 -7.209 1.00 0.00 C ATOM 223 C GLN A 194 18.207 16.696 -7.428 1.00 0.00 C ATOM 224 O GLN A 194 17.798 16.154 -8.454 1.00 0.00 O ATOM 225 CB GLN A 194 20.112 18.273 -7.843 1.00 0.00 C ATOM 226 CG GLN A 194 19.484 18.462 -9.237 1.00 0.00 C ATOM 227 CD GLN A 194 20.090 19.686 -9.914 1.00 0.00 C ATOM 228 OE1 GLN A 194 20.706 20.583 -9.193 1.00 0.00 O flip ATOM 229 NE2 GLN A 194 19.997 19.830 -11.134 1.00 0.00 N flip ATOM 0 H GLN A 194 21.077 16.069 -8.553 1.00 0.00 H new ATOM 0 HA GLN A 194 19.893 16.971 -6.137 1.00 0.00 H new ATOM 0 HB2 GLN A 194 19.807 19.092 -7.192 1.00 0.00 H new ATOM 0 HB3 GLN A 194 21.198 18.318 -7.924 1.00 0.00 H new ATOM 0 HG2 GLN A 194 19.656 17.575 -9.847 1.00 0.00 H new ATOM 0 HG3 GLN A 194 18.404 18.582 -9.146 1.00 0.00 H new ATOM 0 HE21 GLN A 194 19.515 19.128 -11.695 1.00 0.00 H new ATOM 0 HE22 GLN A 194 20.402 20.652 -11.583 1.00 0.00 H new ATOM 238 N ALA A 195 17.397 17.127 -6.465 1.00 0.00 N ATOM 239 CA ALA A 195 15.950 16.970 -6.591 1.00 0.00 C ATOM 240 C ALA A 195 15.205 17.800 -5.549 1.00 0.00 C ATOM 241 O ALA A 195 15.754 18.148 -4.503 1.00 0.00 O ATOM 242 CB ALA A 195 15.557 15.497 -6.461 1.00 0.00 C ATOM 0 H ALA A 195 17.709 17.579 -5.605 1.00 0.00 H new ATOM 0 HA ALA A 195 15.666 17.331 -7.580 1.00 0.00 H new ATOM 0 HB1 ALA A 195 14.476 15.399 -6.557 1.00 0.00 H new ATOM 0 HB2 ALA A 195 16.045 14.920 -7.246 1.00 0.00 H new ATOM 0 HB3 ALA A 195 15.870 15.122 -5.487 1.00 0.00 H new ATOM 248 N ILE A 196 13.952 18.124 -5.861 1.00 0.00 N ATOM 249 CA ILE A 196 13.110 18.930 -4.975 1.00 0.00 C ATOM 250 C ILE A 196 12.294 18.039 -4.016 1.00 0.00 C ATOM 251 O ILE A 196 11.748 17.015 -4.427 1.00 0.00 O ATOM 252 CB ILE A 196 12.163 19.825 -5.835 1.00 0.00 C ATOM 253 CG1 ILE A 196 10.758 19.207 -6.016 1.00 0.00 C ATOM 254 CG2 ILE A 196 12.760 20.046 -7.236 1.00 0.00 C ATOM 255 CD1 ILE A 196 10.816 17.849 -6.745 1.00 0.00 C ATOM 0 H ILE A 196 13.494 17.839 -6.726 1.00 0.00 H new ATOM 0 HA ILE A 196 13.751 19.565 -4.364 1.00 0.00 H new ATOM 0 HB ILE A 196 12.066 20.766 -5.294 1.00 0.00 H new ATOM 0 HG12 ILE A 196 10.291 19.075 -5.040 1.00 0.00 H new ATOM 0 HG13 ILE A 196 10.129 19.895 -6.580 1.00 0.00 H new ATOM 0 HG21 ILE A 196 12.088 20.672 -7.823 1.00 0.00 H new ATOM 0 HG22 ILE A 196 13.728 20.539 -7.145 1.00 0.00 H new ATOM 0 HG23 ILE A 196 12.887 19.084 -7.733 1.00 0.00 H new ATOM 0 HD11 ILE A 196 9.807 17.450 -6.851 1.00 0.00 H new ATOM 0 HD12 ILE A 196 11.259 17.984 -7.732 1.00 0.00 H new ATOM 0 HD13 ILE A 196 11.423 17.152 -6.168 1.00 0.00 H new ATOM 267 N THR A 197 12.182 18.453 -2.745 1.00 0.00 N ATOM 268 CA THR A 197 11.398 17.702 -1.771 1.00 0.00 C ATOM 269 C THR A 197 9.912 18.029 -1.995 1.00 0.00 C ATOM 270 O THR A 197 9.603 18.936 -2.768 1.00 0.00 O ATOM 271 CB THR A 197 11.887 18.077 -0.349 1.00 0.00 C ATOM 272 OG1 THR A 197 11.810 16.942 0.497 1.00 0.00 O ATOM 273 CG2 THR A 197 11.065 19.226 0.255 1.00 0.00 C ATOM 0 H THR A 197 12.622 19.296 -2.376 1.00 0.00 H new ATOM 0 HA THR A 197 11.524 16.625 -1.887 1.00 0.00 H new ATOM 0 HB THR A 197 12.920 18.414 -0.432 1.00 0.00 H new ATOM 0 HG1 THR A 197 12.121 17.181 1.395 1.00 0.00 H new ATOM 0 HG21 THR A 197 11.441 19.457 1.252 1.00 0.00 H new ATOM 0 HG22 THR A 197 11.152 20.108 -0.379 1.00 0.00 H new ATOM 0 HG23 THR A 197 10.018 18.929 0.322 1.00 0.00 H new ATOM 281 N PRO A 198 8.988 17.342 -1.363 1.00 0.00 N ATOM 282 CA PRO A 198 7.533 17.628 -1.554 1.00 0.00 C ATOM 283 C PRO A 198 7.217 19.112 -1.351 1.00 0.00 C ATOM 284 O PRO A 198 6.358 19.674 -2.029 1.00 0.00 O ATOM 285 CB PRO A 198 6.850 16.752 -0.494 1.00 0.00 C ATOM 286 CG PRO A 198 7.804 15.626 -0.266 1.00 0.00 C ATOM 287 CD PRO A 198 9.201 16.231 -0.415 1.00 0.00 C ATOM 0 HA PRO A 198 7.191 17.407 -2.565 1.00 0.00 H new ATOM 0 HB2 PRO A 198 6.668 17.310 0.425 1.00 0.00 H new ATOM 0 HB3 PRO A 198 5.883 16.388 -0.843 1.00 0.00 H new ATOM 0 HG2 PRO A 198 7.669 15.193 0.725 1.00 0.00 H new ATOM 0 HG3 PRO A 198 7.645 14.825 -0.988 1.00 0.00 H new ATOM 0 HD2 PRO A 198 9.590 16.585 0.540 1.00 0.00 H new ATOM 0 HD3 PRO A 198 9.916 15.504 -0.801 1.00 0.00 H new ATOM 295 N GLU A 199 7.927 19.735 -0.419 1.00 0.00 N ATOM 296 CA GLU A 199 7.729 21.160 -0.136 1.00 0.00 C ATOM 297 C GLU A 199 8.170 22.000 -1.338 1.00 0.00 C ATOM 298 O GLU A 199 7.767 23.153 -1.483 1.00 0.00 O ATOM 299 CB GLU A 199 8.534 21.555 1.112 1.00 0.00 C ATOM 300 CG GLU A 199 8.117 22.951 1.583 1.00 0.00 C ATOM 301 CD GLU A 199 6.703 22.907 2.151 1.00 0.00 C ATOM 302 OE1 GLU A 199 6.190 21.814 2.323 1.00 0.00 O ATOM 303 OE2 GLU A 199 6.153 23.966 2.402 1.00 0.00 O ATOM 0 H GLU A 199 8.641 19.284 0.153 1.00 0.00 H new ATOM 0 HA GLU A 199 6.671 21.346 0.049 1.00 0.00 H new ATOM 0 HB2 GLU A 199 8.367 20.829 1.908 1.00 0.00 H new ATOM 0 HB3 GLU A 199 9.600 21.542 0.887 1.00 0.00 H new ATOM 0 HG2 GLU A 199 8.812 23.311 2.342 1.00 0.00 H new ATOM 0 HG3 GLU A 199 8.162 23.653 0.751 1.00 0.00 H new ATOM 310 N GLY A 200 8.999 21.413 -2.206 1.00 0.00 N ATOM 311 CA GLY A 200 9.486 22.124 -3.395 1.00 0.00 C ATOM 312 C GLY A 200 10.858 22.758 -3.133 1.00 0.00 C ATOM 313 O GLY A 200 11.410 23.426 -4.007 1.00 0.00 O ATOM 0 H GLY A 200 9.345 20.458 -2.111 1.00 0.00 H new ATOM 0 HA2 GLY A 200 9.556 21.432 -4.234 1.00 0.00 H new ATOM 0 HA3 GLY A 200 8.772 22.897 -3.678 1.00 0.00 H new ATOM 317 N GLU A 201 11.412 22.544 -1.932 1.00 0.00 N ATOM 318 CA GLU A 201 12.724 23.108 -1.601 1.00 0.00 C ATOM 319 C GLU A 201 13.826 22.270 -2.247 1.00 0.00 C ATOM 320 O GLU A 201 13.935 21.073 -1.983 1.00 0.00 O ATOM 321 CB GLU A 201 12.899 23.116 -0.076 1.00 0.00 C ATOM 322 CG GLU A 201 14.219 23.793 0.305 1.00 0.00 C ATOM 323 CD GLU A 201 14.374 23.812 1.822 1.00 0.00 C ATOM 324 OE1 GLU A 201 13.392 23.568 2.503 1.00 0.00 O ATOM 325 OE2 GLU A 201 15.474 24.069 2.281 1.00 0.00 O ATOM 0 H GLU A 201 10.981 21.995 -1.188 1.00 0.00 H new ATOM 0 HA GLU A 201 12.790 24.128 -1.980 1.00 0.00 H new ATOM 0 HB2 GLU A 201 12.065 23.642 0.390 1.00 0.00 H new ATOM 0 HB3 GLU A 201 12.884 22.094 0.304 1.00 0.00 H new ATOM 0 HG2 GLU A 201 15.055 23.260 -0.148 1.00 0.00 H new ATOM 0 HG3 GLU A 201 14.241 24.811 -0.084 1.00 0.00 H new ATOM 332 N ILE A 202 14.633 22.894 -3.106 1.00 0.00 N ATOM 333 CA ILE A 202 15.705 22.169 -3.786 1.00 0.00 C ATOM 334 C ILE A 202 16.780 21.759 -2.788 1.00 0.00 C ATOM 335 O ILE A 202 17.205 22.541 -1.937 1.00 0.00 O ATOM 336 CB ILE A 202 16.258 23.021 -4.974 1.00 0.00 C ATOM 337 CG1 ILE A 202 16.476 22.141 -6.241 1.00 0.00 C ATOM 338 CG2 ILE A 202 17.589 23.697 -4.603 1.00 0.00 C ATOM 339 CD1 ILE A 202 16.407 23.005 -7.498 1.00 0.00 C ATOM 0 H ILE A 202 14.567 23.884 -3.344 1.00 0.00 H new ATOM 0 HA ILE A 202 15.315 21.247 -4.217 1.00 0.00 H new ATOM 0 HB ILE A 202 15.513 23.787 -5.189 1.00 0.00 H new ATOM 0 HG12 ILE A 202 17.444 21.643 -6.185 1.00 0.00 H new ATOM 0 HG13 ILE A 202 15.718 21.359 -6.285 1.00 0.00 H new ATOM 0 HG21 ILE A 202 17.948 24.282 -5.450 1.00 0.00 H new ATOM 0 HG22 ILE A 202 17.437 24.354 -3.746 1.00 0.00 H new ATOM 0 HG23 ILE A 202 18.326 22.935 -4.350 1.00 0.00 H new ATOM 0 HD11 ILE A 202 16.561 22.380 -8.378 1.00 0.00 H new ATOM 0 HD12 ILE A 202 15.429 23.482 -7.558 1.00 0.00 H new ATOM 0 HD13 ILE A 202 17.182 23.770 -7.457 1.00 0.00 H new ATOM 351 N TYR A 203 17.189 20.500 -2.907 1.00 0.00 N ATOM 352 CA TYR A 203 18.196 19.928 -2.023 1.00 0.00 C ATOM 353 C TYR A 203 18.875 18.753 -2.742 1.00 0.00 C ATOM 354 O TYR A 203 18.432 18.353 -3.819 1.00 0.00 O ATOM 355 CB TYR A 203 17.557 19.530 -0.666 1.00 0.00 C ATOM 356 CG TYR A 203 16.754 18.240 -0.748 1.00 0.00 C ATOM 357 CD1 TYR A 203 15.531 18.189 -1.439 1.00 0.00 C ATOM 358 CD2 TYR A 203 17.227 17.094 -0.094 1.00 0.00 C ATOM 359 CE1 TYR A 203 14.801 16.997 -1.485 1.00 0.00 C ATOM 360 CE2 TYR A 203 16.492 15.907 -0.135 1.00 0.00 C ATOM 361 CZ TYR A 203 15.283 15.853 -0.835 1.00 0.00 C ATOM 362 OH TYR A 203 14.558 14.680 -0.873 1.00 0.00 O ATOM 0 H TYR A 203 16.835 19.853 -3.612 1.00 0.00 H new ATOM 0 HA TYR A 203 18.967 20.662 -1.789 1.00 0.00 H new ATOM 0 HB2 TYR A 203 18.343 19.417 0.081 1.00 0.00 H new ATOM 0 HB3 TYR A 203 16.907 20.336 -0.325 1.00 0.00 H new ATOM 0 HD1 TYR A 203 15.155 19.071 -1.935 1.00 0.00 H new ATOM 0 HD2 TYR A 203 18.163 17.129 0.444 1.00 0.00 H new ATOM 0 HE1 TYR A 203 13.865 16.958 -2.022 1.00 0.00 H new ATOM 0 HE2 TYR A 203 16.859 15.029 0.375 1.00 0.00 H new ATOM 0 HH TYR A 203 15.034 13.985 -0.373 1.00 0.00 H new ATOM 372 N TYR A 204 19.977 18.238 -2.190 1.00 0.00 N ATOM 373 CA TYR A 204 20.729 17.154 -2.847 1.00 0.00 C ATOM 374 C TYR A 204 20.467 15.795 -2.167 1.00 0.00 C ATOM 375 O TYR A 204 20.279 15.735 -0.951 1.00 0.00 O ATOM 376 CB TYR A 204 22.229 17.525 -2.789 1.00 0.00 C ATOM 377 CG TYR A 204 22.613 18.424 -3.961 1.00 0.00 C ATOM 378 CD1 TYR A 204 21.900 19.610 -4.228 1.00 0.00 C ATOM 379 CD2 TYR A 204 23.708 18.079 -4.769 1.00 0.00 C ATOM 380 CE1 TYR A 204 22.284 20.433 -5.293 1.00 0.00 C ATOM 381 CE2 TYR A 204 24.084 18.905 -5.835 1.00 0.00 C ATOM 382 CZ TYR A 204 23.373 20.080 -6.096 1.00 0.00 C ATOM 383 OH TYR A 204 23.747 20.894 -7.146 1.00 0.00 O ATOM 0 H TYR A 204 20.369 18.547 -1.300 1.00 0.00 H new ATOM 0 HA TYR A 204 20.404 17.049 -3.882 1.00 0.00 H new ATOM 0 HB2 TYR A 204 22.446 18.033 -1.849 1.00 0.00 H new ATOM 0 HB3 TYR A 204 22.833 16.618 -2.808 1.00 0.00 H new ATOM 0 HD1 TYR A 204 21.057 19.884 -3.611 1.00 0.00 H new ATOM 0 HD2 TYR A 204 24.262 17.174 -4.568 1.00 0.00 H new ATOM 0 HE1 TYR A 204 21.738 21.343 -5.495 1.00 0.00 H new ATOM 0 HE2 TYR A 204 24.925 18.634 -6.457 1.00 0.00 H new ATOM 0 HH TYR A 204 24.522 20.505 -7.602 1.00 0.00 H new ATOM 393 N ILE A 205 20.427 14.703 -2.965 1.00 0.00 N ATOM 394 CA ILE A 205 20.158 13.359 -2.424 1.00 0.00 C ATOM 395 C ILE A 205 21.389 12.464 -2.500 1.00 0.00 C ATOM 396 O ILE A 205 21.996 12.312 -3.557 1.00 0.00 O ATOM 397 CB ILE A 205 19.047 12.659 -3.231 1.00 0.00 C ATOM 398 CG1 ILE A 205 17.759 13.494 -3.213 1.00 0.00 C ATOM 399 CG2 ILE A 205 18.766 11.292 -2.600 1.00 0.00 C ATOM 400 CD1 ILE A 205 16.784 12.976 -4.272 1.00 0.00 C ATOM 0 H ILE A 205 20.576 14.729 -3.974 1.00 0.00 H new ATOM 0 HA ILE A 205 19.860 13.502 -1.385 1.00 0.00 H new ATOM 0 HB ILE A 205 19.376 12.544 -4.264 1.00 0.00 H new ATOM 0 HG12 ILE A 205 17.297 13.444 -2.227 1.00 0.00 H new ATOM 0 HG13 ILE A 205 17.992 14.542 -3.403 1.00 0.00 H new ATOM 0 HG21 ILE A 205 17.981 10.786 -3.162 1.00 0.00 H new ATOM 0 HG22 ILE A 205 19.673 10.688 -2.620 1.00 0.00 H new ATOM 0 HG23 ILE A 205 18.443 11.427 -1.568 1.00 0.00 H new ATOM 0 HD11 ILE A 205 15.873 13.574 -4.252 1.00 0.00 H new ATOM 0 HD12 ILE A 205 17.244 13.049 -5.257 1.00 0.00 H new ATOM 0 HD13 ILE A 205 16.539 11.935 -4.063 1.00 0.00 H new ATOM 412 N ASN A 206 21.706 11.823 -1.375 1.00 0.00 N ATOM 413 CA ASN A 206 22.831 10.880 -1.317 1.00 0.00 C ATOM 414 C ASN A 206 22.274 9.459 -1.291 1.00 0.00 C ATOM 415 O ASN A 206 21.831 8.985 -0.245 1.00 0.00 O ATOM 416 CB ASN A 206 23.686 11.111 -0.060 1.00 0.00 C ATOM 417 CG ASN A 206 24.975 10.304 -0.164 1.00 0.00 C ATOM 418 OD1 ASN A 206 25.465 10.052 -1.265 1.00 0.00 O ATOM 419 ND2 ASN A 206 25.561 9.881 0.923 1.00 0.00 N ATOM 0 H ASN A 206 21.205 11.936 -0.494 1.00 0.00 H new ATOM 0 HA ASN A 206 23.463 11.033 -2.192 1.00 0.00 H new ATOM 0 HB2 ASN A 206 23.916 12.171 0.046 1.00 0.00 H new ATOM 0 HB3 ASN A 206 23.130 10.815 0.830 1.00 0.00 H new ATOM 0 HD21 ASN A 206 26.425 9.342 0.860 1.00 0.00 H new ATOM 0 HD22 ASN A 206 25.155 10.090 1.835 1.00 0.00 H new ATOM 426 N HIS A 207 22.278 8.779 -2.440 1.00 0.00 N ATOM 427 CA HIS A 207 21.746 7.416 -2.500 1.00 0.00 C ATOM 428 C HIS A 207 22.793 6.413 -2.040 1.00 0.00 C ATOM 429 O HIS A 207 22.667 5.213 -2.282 1.00 0.00 O ATOM 430 CB HIS A 207 21.295 7.074 -3.923 1.00 0.00 C ATOM 431 CG HIS A 207 20.181 7.995 -4.335 1.00 0.00 C ATOM 432 ND1 HIS A 207 18.870 7.800 -3.929 1.00 0.00 N ATOM 433 CD2 HIS A 207 20.165 9.124 -5.119 1.00 0.00 C ATOM 434 CE1 HIS A 207 18.128 8.787 -4.464 1.00 0.00 C ATOM 435 NE2 HIS A 207 18.868 9.621 -5.198 1.00 0.00 N ATOM 0 H HIS A 207 22.636 9.140 -3.324 1.00 0.00 H new ATOM 0 HA HIS A 207 20.885 7.361 -1.834 1.00 0.00 H new ATOM 0 HB2 HIS A 207 22.133 7.169 -4.613 1.00 0.00 H new ATOM 0 HB3 HIS A 207 20.960 6.038 -3.970 1.00 0.00 H new ATOM 0 HD2 HIS A 207 21.028 9.559 -5.601 1.00 0.00 H new ATOM 0 HE1 HIS A 207 17.063 8.892 -4.317 1.00 0.00 H new ATOM 0 HE2 HIS A 207 18.551 10.446 -5.707 1.00 0.00 H new ATOM 443 N LYS A 208 23.824 6.914 -1.365 1.00 0.00 N ATOM 444 CA LYS A 208 24.891 6.053 -0.859 1.00 0.00 C ATOM 445 C LYS A 208 24.517 5.511 0.515 1.00 0.00 C ATOM 446 O LYS A 208 25.137 4.571 1.014 1.00 0.00 O ATOM 447 CB LYS A 208 26.205 6.835 -0.763 1.00 0.00 C ATOM 448 CG LYS A 208 26.730 7.149 -2.169 1.00 0.00 C ATOM 449 CD LYS A 208 28.043 7.928 -2.068 1.00 0.00 C ATOM 450 CE LYS A 208 28.535 8.270 -3.475 1.00 0.00 C ATOM 451 NZ LYS A 208 29.810 9.035 -3.387 1.00 0.00 N ATOM 0 H LYS A 208 23.944 7.905 -1.156 1.00 0.00 H new ATOM 0 HA LYS A 208 25.023 5.221 -1.551 1.00 0.00 H new ATOM 0 HB2 LYS A 208 26.048 7.761 -0.209 1.00 0.00 H new ATOM 0 HB3 LYS A 208 26.944 6.255 -0.211 1.00 0.00 H new ATOM 0 HG2 LYS A 208 26.887 6.224 -2.724 1.00 0.00 H new ATOM 0 HG3 LYS A 208 25.992 7.731 -2.721 1.00 0.00 H new ATOM 0 HD2 LYS A 208 27.895 8.840 -1.490 1.00 0.00 H new ATOM 0 HD3 LYS A 208 28.792 7.335 -1.542 1.00 0.00 H new ATOM 0 HE2 LYS A 208 28.686 7.357 -4.050 1.00 0.00 H new ATOM 0 HE3 LYS A 208 27.783 8.857 -4.001 1.00 0.00 H new ATOM 0 HZ1 LYS A 208 29.869 9.703 -4.182 1.00 0.00 H new ATOM 0 HZ2 LYS A 208 29.838 9.560 -2.490 1.00 0.00 H new ATOM 0 HZ3 LYS A 208 30.614 8.376 -3.428 1.00 0.00 H new ATOM 465 N ASN A 209 23.498 6.113 1.125 1.00 0.00 N ATOM 466 CA ASN A 209 23.044 5.690 2.446 1.00 0.00 C ATOM 467 C ASN A 209 21.570 6.040 2.644 1.00 0.00 C ATOM 468 O ASN A 209 21.033 5.898 3.741 1.00 0.00 O ATOM 469 CB ASN A 209 23.886 6.376 3.526 1.00 0.00 C ATOM 470 CG ASN A 209 24.076 7.849 3.177 1.00 0.00 C ATOM 471 OD1 ASN A 209 23.306 8.399 2.278 1.00 0.00 O flip ATOM 472 ND2 ASN A 209 24.948 8.513 3.736 1.00 0.00 N flip ATOM 0 H ASN A 209 22.974 6.892 0.727 1.00 0.00 H new ATOM 0 HA ASN A 209 23.160 4.609 2.525 1.00 0.00 H new ATOM 0 HB2 ASN A 209 23.396 6.283 4.495 1.00 0.00 H new ATOM 0 HB3 ASN A 209 24.856 5.885 3.610 1.00 0.00 H new ATOM 0 HD21 ASN A 209 25.548 8.079 4.438 1.00 0.00 H new ATOM 0 HD22 ASN A 209 25.071 9.497 3.497 1.00 0.00 H new ATOM 479 N LYS A 210 20.927 6.498 1.574 1.00 0.00 N ATOM 480 CA LYS A 210 19.516 6.869 1.642 1.00 0.00 C ATOM 481 C LYS A 210 19.308 7.946 2.701 1.00 0.00 C ATOM 482 O LYS A 210 18.510 7.778 3.623 1.00 0.00 O ATOM 483 CB LYS A 210 18.658 5.646 1.986 1.00 0.00 C ATOM 484 CG LYS A 210 18.941 4.496 1.008 1.00 0.00 C ATOM 485 CD LYS A 210 18.320 4.785 -0.364 1.00 0.00 C ATOM 486 CE LYS A 210 18.489 3.556 -1.260 1.00 0.00 C ATOM 487 NZ LYS A 210 19.940 3.304 -1.484 1.00 0.00 N ATOM 0 H LYS A 210 21.355 6.621 0.656 1.00 0.00 H new ATOM 0 HA LYS A 210 19.215 7.255 0.668 1.00 0.00 H new ATOM 0 HB2 LYS A 210 18.867 5.323 3.006 1.00 0.00 H new ATOM 0 HB3 LYS A 210 17.602 5.913 1.946 1.00 0.00 H new ATOM 0 HG2 LYS A 210 20.017 4.358 0.904 1.00 0.00 H new ATOM 0 HG3 LYS A 210 18.537 3.565 1.407 1.00 0.00 H new ATOM 0 HD2 LYS A 210 17.263 5.028 -0.255 1.00 0.00 H new ATOM 0 HD3 LYS A 210 18.801 5.651 -0.819 1.00 0.00 H new ATOM 0 HE2 LYS A 210 18.025 2.686 -0.795 1.00 0.00 H new ATOM 0 HE3 LYS A 210 17.985 3.715 -2.213 1.00 0.00 H new ATOM 0 HZ1 LYS A 210 20.060 2.671 -2.301 1.00 0.00 H new ATOM 0 HZ2 LYS A 210 20.424 4.205 -1.670 1.00 0.00 H new ATOM 0 HZ3 LYS A 210 20.350 2.859 -0.638 1.00 0.00 H new ATOM 501 N THR A 211 20.032 9.056 2.558 1.00 0.00 N ATOM 502 CA THR A 211 19.928 10.170 3.503 1.00 0.00 C ATOM 503 C THR A 211 19.762 11.483 2.746 1.00 0.00 C ATOM 504 O THR A 211 20.034 11.558 1.548 1.00 0.00 O ATOM 505 CB THR A 211 21.186 10.235 4.374 1.00 0.00 C ATOM 506 OG1 THR A 211 22.298 10.606 3.570 1.00 0.00 O ATOM 507 CG2 THR A 211 21.451 8.866 5.007 1.00 0.00 C ATOM 0 H THR A 211 20.696 9.209 1.799 1.00 0.00 H new ATOM 0 HA THR A 211 19.058 10.011 4.140 1.00 0.00 H new ATOM 0 HB THR A 211 21.040 10.973 5.162 1.00 0.00 H new ATOM 0 HG1 THR A 211 22.561 9.849 3.006 1.00 0.00 H new ATOM 0 HG21 THR A 211 22.347 8.918 5.625 1.00 0.00 H new ATOM 0 HG22 THR A 211 20.600 8.580 5.625 1.00 0.00 H new ATOM 0 HG23 THR A 211 21.595 8.124 4.222 1.00 0.00 H new ATOM 515 N THR A 212 19.304 12.513 3.452 1.00 0.00 N ATOM 516 CA THR A 212 19.090 13.830 2.840 1.00 0.00 C ATOM 517 C THR A 212 20.112 14.834 3.381 1.00 0.00 C ATOM 518 O THR A 212 20.401 14.839 4.578 1.00 0.00 O ATOM 519 CB THR A 212 17.679 14.320 3.174 1.00 0.00 C ATOM 520 OG1 THR A 212 17.585 14.568 4.571 1.00 0.00 O ATOM 521 CG2 THR A 212 16.663 13.250 2.777 1.00 0.00 C ATOM 0 H THR A 212 19.073 12.466 4.444 1.00 0.00 H new ATOM 0 HA THR A 212 19.209 13.744 1.760 1.00 0.00 H new ATOM 0 HB THR A 212 17.472 15.239 2.626 1.00 0.00 H new ATOM 0 HG1 THR A 212 16.683 14.884 4.787 1.00 0.00 H new ATOM 0 HG21 THR A 212 15.657 13.597 3.014 1.00 0.00 H new ATOM 0 HG22 THR A 212 16.737 13.057 1.707 1.00 0.00 H new ATOM 0 HG23 THR A 212 16.869 12.331 3.326 1.00 0.00 H new ATOM 529 N SER A 213 20.651 15.695 2.510 1.00 0.00 N ATOM 530 CA SER A 213 21.631 16.700 2.959 1.00 0.00 C ATOM 531 C SER A 213 21.495 17.987 2.137 1.00 0.00 C ATOM 532 O SER A 213 21.097 17.945 0.971 1.00 0.00 O ATOM 533 CB SER A 213 23.063 16.155 2.847 1.00 0.00 C ATOM 534 OG SER A 213 23.979 17.163 3.253 1.00 0.00 O ATOM 0 H SER A 213 20.435 15.721 1.514 1.00 0.00 H new ATOM 0 HA SER A 213 21.427 16.926 4.006 1.00 0.00 H new ATOM 0 HB2 SER A 213 23.178 15.269 3.472 1.00 0.00 H new ATOM 0 HB3 SER A 213 23.270 15.850 1.821 1.00 0.00 H new ATOM 0 HG SER A 213 24.894 16.820 3.185 1.00 0.00 H new ATOM 540 N TRP A 214 21.812 19.137 2.752 1.00 0.00 N ATOM 541 CA TRP A 214 21.700 20.432 2.060 1.00 0.00 C ATOM 542 C TRP A 214 23.040 20.874 1.479 1.00 0.00 C ATOM 543 O TRP A 214 23.121 21.918 0.831 1.00 0.00 O ATOM 544 CB TRP A 214 21.183 21.519 3.019 1.00 0.00 C ATOM 545 CG TRP A 214 20.090 20.940 3.880 1.00 0.00 C ATOM 546 CD1 TRP A 214 20.286 20.298 5.065 1.00 0.00 C ATOM 547 CD2 TRP A 214 18.640 20.920 3.651 1.00 0.00 C ATOM 548 NE1 TRP A 214 19.064 19.900 5.569 1.00 0.00 N ATOM 549 CE2 TRP A 214 18.022 20.257 4.741 1.00 0.00 C ATOM 550 CE3 TRP A 214 17.801 21.406 2.620 1.00 0.00 C ATOM 551 CZ2 TRP A 214 16.640 20.083 4.810 1.00 0.00 C ATOM 552 CZ3 TRP A 214 16.410 21.228 2.690 1.00 0.00 C ATOM 553 CH2 TRP A 214 15.832 20.570 3.782 1.00 0.00 C ATOM 0 H TRP A 214 22.144 19.198 3.715 1.00 0.00 H new ATOM 0 HA TRP A 214 20.991 20.298 1.243 1.00 0.00 H new ATOM 0 HB2 TRP A 214 21.997 21.888 3.643 1.00 0.00 H new ATOM 0 HB3 TRP A 214 20.804 22.370 2.453 1.00 0.00 H new ATOM 0 HD1 TRP A 214 21.243 20.128 5.535 1.00 0.00 H new ATOM 0 HE1 TRP A 214 18.946 19.400 6.450 1.00 0.00 H new ATOM 0 HE3 TRP A 214 18.234 21.918 1.773 1.00 0.00 H new ATOM 0 HZ2 TRP A 214 16.198 19.574 5.654 1.00 0.00 H new ATOM 0 HZ3 TRP A 214 15.781 21.602 1.895 1.00 0.00 H new ATOM 0 HH2 TRP A 214 14.761 20.439 3.829 1.00 0.00 H new