USER MOD reduce.3.24.130724 H: found=0, std=0, add=164, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 165 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 Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 28 ASN : amide:sc= 0.89 K(o=0.89,f=-0.27) USER MOD Single : A 32 ASN : amide:sc= 1.16 K(o=1.2,f=-0.11) USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 ASN : amide:sc= -0.266 K(o=-0.27,f=-1.3) USER MOD Single : A 42 ASN : amide:sc= -0.128 X(o=-0.13,f=-0.073) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 249 N TRP A 18 -4.561 -2.673 -2.130 1.00 0.00 N ATOM 250 CA TRP A 18 -3.283 -2.003 -1.867 1.00 0.00 C ATOM 251 C TRP A 18 -2.059 -2.939 -1.749 1.00 0.00 C ATOM 252 O TRP A 18 -0.964 -2.515 -1.373 1.00 0.00 O ATOM 253 CB TRP A 18 -3.445 -1.080 -0.639 1.00 0.00 C ATOM 254 CG TRP A 18 -3.564 -1.668 0.739 1.00 0.00 C ATOM 255 CD1 TRP A 18 -4.705 -2.089 1.343 1.00 0.00 C ATOM 256 CD2 TRP A 18 -2.511 -1.827 1.733 1.00 0.00 C ATOM 257 NE1 TRP A 18 -4.437 -2.438 2.653 1.00 0.00 N ATOM 258 CE2 TRP A 18 -3.090 -2.298 2.940 1.00 0.00 C ATOM 259 CE3 TRP A 18 -1.126 -1.562 1.745 1.00 0.00 C ATOM 260 CZ2 TRP A 18 -2.344 -2.493 4.103 1.00 0.00 C ATOM 261 CZ3 TRP A 18 -0.369 -1.683 2.925 1.00 0.00 C ATOM 262 CH2 TRP A 18 -0.972 -2.154 4.099 1.00 0.00 C ATOM 0 HA TRP A 18 -3.048 -1.409 -2.750 1.00 0.00 H new ATOM 0 HB2 TRP A 18 -2.591 -0.403 -0.629 1.00 0.00 H new ATOM 0 HB3 TRP A 18 -4.333 -0.470 -0.808 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -5.675 -2.143 0.871 1.00 0.00 H new ATOM 0 HE1 TRP A 18 -5.139 -2.757 3.321 1.00 0.00 H new ATOM 0 HE3 TRP A 18 -0.637 -1.260 0.831 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 -2.807 -2.896 4.991 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 0.677 -1.413 2.926 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -0.388 -2.258 5.001 1.00 0.00 H new ATOM 273 N GLY A 19 -2.182 -4.217 -2.110 1.00 0.00 N ATOM 274 CA GLY A 19 -1.021 -5.119 -2.148 1.00 0.00 C ATOM 275 C GLY A 19 -0.035 -4.742 -3.274 1.00 0.00 C ATOM 276 O GLY A 19 1.166 -5.012 -3.165 1.00 0.00 O ATOM 0 H GLY A 19 -3.065 -4.652 -2.379 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -0.505 -5.087 -1.188 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -1.362 -6.144 -2.293 1.00 0.00 H new ATOM 280 N THR A 20 -0.498 -4.040 -4.309 1.00 0.00 N ATOM 281 CA THR A 20 0.373 -3.363 -5.280 1.00 0.00 C ATOM 282 C THR A 20 1.168 -2.214 -4.649 1.00 0.00 C ATOM 283 O THR A 20 2.325 -1.980 -5.006 1.00 0.00 O ATOM 284 CB THR A 20 -0.432 -2.845 -6.487 1.00 0.00 C ATOM 285 OG1 THR A 20 -1.292 -3.866 -6.973 1.00 0.00 O ATOM 286 CG2 THR A 20 0.475 -2.462 -7.652 1.00 0.00 C ATOM 0 H THR A 20 -1.493 -3.922 -4.501 1.00 0.00 H new ATOM 0 HA THR A 20 1.087 -4.111 -5.626 1.00 0.00 H new ATOM 0 HB THR A 20 -0.987 -1.974 -6.138 1.00 0.00 H new ATOM 0 HG1 THR A 20 -1.801 -3.528 -7.739 1.00 0.00 H new ATOM 0 HG21 THR A 20 -0.132 -2.102 -8.483 1.00 0.00 H new ATOM 0 HG22 THR A 20 1.161 -1.676 -7.336 1.00 0.00 H new ATOM 0 HG23 THR A 20 1.045 -3.334 -7.971 1.00 0.00 H new ATOM 294 N ALA A 21 0.622 -1.521 -3.642 1.00 0.00 N ATOM 295 CA ALA A 21 1.351 -0.538 -2.847 1.00 0.00 C ATOM 296 C ALA A 21 2.468 -1.189 -2.020 1.00 0.00 C ATOM 297 O ALA A 21 3.597 -0.690 -2.013 1.00 0.00 O ATOM 298 CB ALA A 21 0.376 0.269 -1.963 1.00 0.00 C ATOM 0 H ALA A 21 -0.351 -1.632 -3.357 1.00 0.00 H new ATOM 0 HA ALA A 21 1.838 0.157 -3.531 1.00 0.00 H new ATOM 0 HB1 ALA A 21 0.935 0.998 -1.376 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -0.344 0.788 -2.596 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -0.152 -0.408 -1.292 1.00 0.00 H new ATOM 304 N ILE A 22 2.230 -2.360 -1.412 1.00 0.00 N ATOM 305 CA ILE A 22 3.277 -3.177 -0.755 1.00 0.00 C ATOM 306 C ILE A 22 4.392 -3.601 -1.732 1.00 0.00 C ATOM 307 O ILE A 22 5.564 -3.487 -1.364 1.00 0.00 O ATOM 308 CB ILE A 22 2.630 -4.401 -0.063 1.00 0.00 C ATOM 309 CG1 ILE A 22 1.738 -3.988 1.132 1.00 0.00 C ATOM 310 CG2 ILE A 22 3.631 -5.515 0.311 1.00 0.00 C ATOM 311 CD1 ILE A 22 2.539 -3.732 2.421 1.00 0.00 C ATOM 0 H ILE A 22 1.300 -2.776 -1.358 1.00 0.00 H new ATOM 0 HA ILE A 22 3.760 -2.559 0.002 1.00 0.00 H new ATOM 0 HB ILE A 22 1.980 -4.847 -0.816 1.00 0.00 H new ATOM 0 HG12 ILE A 22 1.184 -3.087 0.870 1.00 0.00 H new ATOM 0 HG13 ILE A 22 1.003 -4.771 1.317 1.00 0.00 H new ATOM 0 HG21 ILE A 22 3.099 -6.336 0.791 1.00 0.00 H new ATOM 0 HG22 ILE A 22 4.123 -5.879 -0.591 1.00 0.00 H new ATOM 0 HG23 ILE A 22 4.379 -5.117 0.997 1.00 0.00 H new ATOM 0 HD11 ILE A 22 1.857 -3.446 3.222 1.00 0.00 H new ATOM 0 HD12 ILE A 22 3.072 -4.640 2.705 1.00 0.00 H new ATOM 0 HD13 ILE A 22 3.256 -2.929 2.250 1.00 0.00 H new ATOM 323 N GLY A 23 4.036 -4.047 -2.941 1.00 0.00 N ATOM 324 CA GLY A 23 5.000 -4.425 -3.985 1.00 0.00 C ATOM 325 C GLY A 23 5.854 -3.231 -4.426 1.00 0.00 C ATOM 326 O GLY A 23 7.089 -3.328 -4.502 1.00 0.00 O ATOM 0 H GLY A 23 3.063 -4.157 -3.227 1.00 0.00 H new ATOM 0 HA2 GLY A 23 5.648 -5.218 -3.612 1.00 0.00 H new ATOM 0 HA3 GLY A 23 4.466 -4.828 -4.845 1.00 0.00 H new ATOM 330 N CYS A 24 5.203 -2.092 -4.675 1.00 0.00 N ATOM 331 CA CYS A 24 5.795 -0.790 -5.001 1.00 0.00 C ATOM 332 C CYS A 24 6.832 -0.333 -3.938 1.00 0.00 C ATOM 333 O CYS A 24 8.020 -0.195 -4.231 1.00 0.00 O ATOM 334 CB CYS A 24 4.632 0.201 -5.151 1.00 0.00 C ATOM 335 SG CYS A 24 5.041 1.921 -5.544 1.00 0.00 S ATOM 0 H CYS A 24 4.184 -2.051 -4.653 1.00 0.00 H new ATOM 0 HA CYS A 24 6.362 -0.850 -5.930 1.00 0.00 H new ATOM 0 HB2 CYS A 24 3.970 -0.174 -5.932 1.00 0.00 H new ATOM 0 HB3 CYS A 24 4.063 0.195 -4.221 1.00 0.00 H new ATOM 340 N ILE A 25 6.372 -0.082 -2.698 1.00 0.00 N ATOM 341 CA ILE A 25 7.226 0.276 -1.542 1.00 0.00 C ATOM 342 C ILE A 25 8.342 -0.753 -1.329 1.00 0.00 C ATOM 343 O ILE A 25 9.493 -0.363 -1.191 1.00 0.00 O ATOM 344 CB ILE A 25 6.387 0.522 -0.252 1.00 0.00 C ATOM 345 CG1 ILE A 25 5.921 1.989 -0.161 1.00 0.00 C ATOM 346 CG2 ILE A 25 7.180 0.218 1.057 1.00 0.00 C ATOM 347 CD1 ILE A 25 5.033 2.481 -1.308 1.00 0.00 C ATOM 0 H ILE A 25 5.380 -0.122 -2.464 1.00 0.00 H new ATOM 0 HA ILE A 25 7.711 1.224 -1.776 1.00 0.00 H new ATOM 0 HB ILE A 25 5.540 -0.159 -0.332 1.00 0.00 H new ATOM 0 HG12 ILE A 25 5.378 2.120 0.775 1.00 0.00 H new ATOM 0 HG13 ILE A 25 6.803 2.628 -0.110 1.00 0.00 H new ATOM 0 HG21 ILE A 25 6.543 0.408 1.921 1.00 0.00 H new ATOM 0 HG22 ILE A 25 7.492 -0.826 1.059 1.00 0.00 H new ATOM 0 HG23 ILE A 25 8.060 0.860 1.107 1.00 0.00 H new ATOM 0 HD11 ILE A 25 4.766 3.524 -1.140 1.00 0.00 H new ATOM 0 HD12 ILE A 25 5.573 2.392 -2.250 1.00 0.00 H new ATOM 0 HD13 ILE A 25 4.127 1.877 -1.351 1.00 0.00 H new ATOM 359 N GLY A 26 8.031 -2.057 -1.311 1.00 0.00 N ATOM 360 CA GLY A 26 8.970 -3.134 -0.973 1.00 0.00 C ATOM 361 C GLY A 26 10.228 -3.115 -1.853 1.00 0.00 C ATOM 362 O GLY A 26 11.344 -3.092 -1.336 1.00 0.00 O ATOM 0 H GLY A 26 7.097 -2.399 -1.537 1.00 0.00 H new ATOM 0 HA2 GLY A 26 9.261 -3.043 0.073 1.00 0.00 H new ATOM 0 HA3 GLY A 26 8.469 -4.096 -1.082 1.00 0.00 H new ATOM 366 N ASN A 27 10.045 -3.068 -3.170 1.00 0.00 N ATOM 367 CA ASN A 27 11.144 -2.987 -4.134 1.00 0.00 C ATOM 368 C ASN A 27 11.904 -1.645 -4.034 1.00 0.00 C ATOM 369 O ASN A 27 13.139 -1.614 -3.893 1.00 0.00 O ATOM 370 CB ASN A 27 10.539 -3.208 -5.529 1.00 0.00 C ATOM 371 CG ASN A 27 11.573 -3.216 -6.629 1.00 0.00 C ATOM 372 OD1 ASN A 27 11.814 -2.212 -7.303 1.00 0.00 O ATOM 373 ND2 ASN A 27 12.232 -4.328 -6.868 1.00 0.00 N ATOM 0 H ASN A 27 9.122 -3.085 -3.604 1.00 0.00 H new ATOM 0 HA ASN A 27 11.891 -3.753 -3.923 1.00 0.00 H new ATOM 0 HB2 ASN A 27 10.000 -4.155 -5.539 1.00 0.00 H new ATOM 0 HB3 ASN A 27 9.809 -2.424 -5.730 1.00 0.00 H new ATOM 0 HD21 ASN A 27 12.936 -4.355 -7.606 1.00 0.00 H new ATOM 0 HD22 ASN A 27 12.040 -5.164 -6.316 1.00 0.00 H new ATOM 380 N ASN A 28 11.190 -0.517 -4.110 1.00 0.00 N ATOM 381 CA ASN A 28 11.799 0.802 -4.225 1.00 0.00 C ATOM 382 C ASN A 28 12.455 1.266 -2.914 1.00 0.00 C ATOM 383 O ASN A 28 13.559 1.811 -2.927 1.00 0.00 O ATOM 384 CB ASN A 28 10.782 1.809 -4.724 1.00 0.00 C ATOM 385 CG ASN A 28 10.433 1.565 -6.178 1.00 0.00 C ATOM 386 OD1 ASN A 28 11.195 1.859 -7.090 1.00 0.00 O ATOM 387 ND2 ASN A 28 9.280 0.995 -6.448 1.00 0.00 N ATOM 0 H ASN A 28 10.170 -0.499 -4.093 1.00 0.00 H new ATOM 0 HA ASN A 28 12.604 0.728 -4.957 1.00 0.00 H new ATOM 0 HB2 ASN A 28 9.879 1.749 -4.116 1.00 0.00 H new ATOM 0 HB3 ASN A 28 11.178 2.818 -4.607 1.00 0.00 H new ATOM 0 HD21 ASN A 28 9.022 0.799 -7.415 1.00 0.00 H new ATOM 0 HD22 ASN A 28 8.643 0.749 -5.690 1.00 0.00 H new ATOM 394 N ALA A 29 11.851 0.997 -1.748 1.00 0.00 N ATOM 395 CA ALA A 29 12.538 1.205 -0.482 1.00 0.00 C ATOM 396 C ALA A 29 13.736 0.284 -0.319 1.00 0.00 C ATOM 397 O ALA A 29 14.735 0.737 0.201 1.00 0.00 O ATOM 398 CB ALA A 29 11.639 1.000 0.712 1.00 0.00 C ATOM 0 H ALA A 29 10.900 0.639 -1.663 1.00 0.00 H new ATOM 0 HA ALA A 29 12.866 2.244 -0.516 1.00 0.00 H new ATOM 0 HB1 ALA A 29 12.206 1.169 1.628 1.00 0.00 H new ATOM 0 HB2 ALA A 29 10.807 1.703 0.666 1.00 0.00 H new ATOM 0 HB3 ALA A 29 11.254 -0.020 0.706 1.00 0.00 H new ATOM 404 N ALA A 30 13.711 -0.975 -0.752 1.00 0.00 N ATOM 405 CA ALA A 30 14.931 -1.795 -0.668 1.00 0.00 C ATOM 406 C ALA A 30 16.101 -1.222 -1.514 1.00 0.00 C ATOM 407 O ALA A 30 17.261 -1.427 -1.165 1.00 0.00 O ATOM 408 CB ALA A 30 14.602 -3.255 -1.042 1.00 0.00 C ATOM 0 H ALA A 30 12.896 -1.441 -1.151 1.00 0.00 H new ATOM 0 HA ALA A 30 15.284 -1.770 0.363 1.00 0.00 H new ATOM 0 HB1 ALA A 30 15.507 -3.859 -0.979 1.00 0.00 H new ATOM 0 HB2 ALA A 30 13.855 -3.648 -0.353 1.00 0.00 H new ATOM 0 HB3 ALA A 30 14.212 -3.291 -2.059 1.00 0.00 H new ATOM 414 N ALA A 31 15.811 -0.421 -2.559 1.00 0.00 N ATOM 415 CA ALA A 31 16.793 0.426 -3.245 1.00 0.00 C ATOM 416 C ALA A 31 17.158 1.739 -2.493 1.00 0.00 C ATOM 417 O ALA A 31 18.241 2.282 -2.730 1.00 0.00 O ATOM 418 CB ALA A 31 16.282 0.698 -4.670 1.00 0.00 C ATOM 0 H ALA A 31 14.873 -0.347 -2.952 1.00 0.00 H new ATOM 0 HA ALA A 31 17.737 -0.119 -3.275 1.00 0.00 H new ATOM 0 HB1 ALA A 31 16.998 1.327 -5.199 1.00 0.00 H new ATOM 0 HB2 ALA A 31 16.166 -0.247 -5.202 1.00 0.00 H new ATOM 0 HB3 ALA A 31 15.319 1.207 -4.620 1.00 0.00 H new ATOM 424 N ASN A 32 16.306 2.238 -1.579 1.00 0.00 N ATOM 425 CA ASN A 32 16.476 3.509 -0.846 1.00 0.00 C ATOM 426 C ASN A 32 16.787 3.416 0.659 1.00 0.00 C ATOM 427 O ASN A 32 17.018 4.452 1.278 1.00 0.00 O ATOM 428 CB ASN A 32 15.280 4.438 -1.137 1.00 0.00 C ATOM 429 CG ASN A 32 15.311 4.969 -2.553 1.00 0.00 C ATOM 430 OD1 ASN A 32 15.947 5.969 -2.849 1.00 0.00 O ATOM 431 ND2 ASN A 32 14.675 4.319 -3.508 1.00 0.00 N ATOM 0 H ASN A 32 15.448 1.750 -1.320 1.00 0.00 H new ATOM 0 HA ASN A 32 17.399 3.936 -1.238 1.00 0.00 H new ATOM 0 HB2 ASN A 32 14.350 3.894 -0.973 1.00 0.00 H new ATOM 0 HB3 ASN A 32 15.289 5.272 -0.436 1.00 0.00 H new ATOM 0 HD21 ASN A 32 14.720 4.654 -4.470 1.00 0.00 H new ATOM 0 HD22 ASN A 32 14.138 3.481 -3.284 1.00 0.00 H new ATOM 438 N TRP A 33 16.788 2.204 1.248 1.00 0.00 N ATOM 439 CA TRP A 33 16.713 1.787 2.670 1.00 0.00 C ATOM 440 C TRP A 33 15.957 0.438 2.784 1.00 0.00 C ATOM 441 O TRP A 33 16.518 -0.622 2.466 1.00 0.00 O ATOM 442 CB TRP A 33 16.092 2.936 3.523 1.00 0.00 C ATOM 443 CG TRP A 33 15.600 2.728 4.940 1.00 0.00 C ATOM 444 CD1 TRP A 33 14.672 3.515 5.535 1.00 0.00 C ATOM 445 CD2 TRP A 33 15.966 1.732 5.935 1.00 0.00 C ATOM 446 NE1 TRP A 33 14.476 3.108 6.838 1.00 0.00 N ATOM 447 CE2 TRP A 33 15.255 2.008 7.144 1.00 0.00 C ATOM 448 CE3 TRP A 33 16.746 0.568 5.905 1.00 0.00 C ATOM 449 CZ2 TRP A 33 15.376 1.206 8.281 1.00 0.00 C ATOM 450 CZ3 TRP A 33 16.906 -0.234 7.049 1.00 0.00 C ATOM 451 CH2 TRP A 33 16.241 0.091 8.243 1.00 0.00 C ATOM 0 H TRP A 33 16.850 1.376 0.656 1.00 0.00 H new ATOM 0 HA TRP A 33 17.710 1.611 3.074 1.00 0.00 H new ATOM 0 HB2 TRP A 33 16.838 3.729 3.566 1.00 0.00 H new ATOM 0 HB3 TRP A 33 15.247 3.324 2.954 1.00 0.00 H new ATOM 0 HD1 TRP A 33 14.161 4.339 5.059 1.00 0.00 H new ATOM 0 HE1 TRP A 33 13.838 3.561 7.492 1.00 0.00 H new ATOM 0 HE3 TRP A 33 17.234 0.281 4.985 1.00 0.00 H new ATOM 0 HZ2 TRP A 33 14.816 1.435 9.176 1.00 0.00 H new ATOM 0 HZ3 TRP A 33 17.544 -1.105 7.009 1.00 0.00 H new ATOM 0 HH2 TRP A 33 16.391 -0.510 9.128 1.00 0.00 H new ATOM 462 N ALA A 34 14.711 0.484 3.276 1.00 0.00 N ATOM 463 CA ALA A 34 13.755 -0.566 3.636 1.00 0.00 C ATOM 464 C ALA A 34 12.355 0.046 3.795 1.00 0.00 C ATOM 465 O ALA A 34 11.380 -0.551 3.356 1.00 0.00 O ATOM 466 CB ALA A 34 14.146 -1.188 4.975 1.00 0.00 C ATOM 0 H ALA A 34 14.293 1.397 3.455 1.00 0.00 H new ATOM 0 HA ALA A 34 13.758 -1.322 2.851 1.00 0.00 H new ATOM 0 HB1 ALA A 34 13.431 -1.968 5.237 1.00 0.00 H new ATOM 0 HB2 ALA A 34 15.143 -1.621 4.898 1.00 0.00 H new ATOM 0 HB3 ALA A 34 14.143 -0.419 5.748 1.00 0.00 H new ATOM 472 N THR A 35 12.281 1.306 4.288 1.00 0.00 N ATOM 473 CA THR A 35 11.220 2.303 4.001 1.00 0.00 C ATOM 474 C THR A 35 11.787 3.710 3.821 1.00 0.00 C ATOM 475 O THR A 35 11.421 4.638 4.549 1.00 0.00 O ATOM 476 CB THR A 35 10.062 2.263 5.033 1.00 0.00 C ATOM 477 OG1 THR A 35 10.553 2.238 6.376 1.00 0.00 O ATOM 478 CG2 THR A 35 9.176 1.029 4.871 1.00 0.00 C ATOM 0 H THR A 35 12.990 1.671 4.924 1.00 0.00 H new ATOM 0 HA THR A 35 10.782 2.015 3.046 1.00 0.00 H new ATOM 0 HB THR A 35 9.485 3.168 4.843 1.00 0.00 H new ATOM 0 HG1 THR A 35 9.798 2.215 7.000 1.00 0.00 H new ATOM 0 HG21 THR A 35 8.382 1.051 5.617 1.00 0.00 H new ATOM 0 HG22 THR A 35 8.736 1.025 3.874 1.00 0.00 H new ATOM 0 HG23 THR A 35 9.777 0.130 5.006 1.00 0.00 H new ATOM 486 N GLY A 36 12.591 3.914 2.765 1.00 0.00 N ATOM 487 CA GLY A 36 12.725 5.236 2.173 1.00 0.00 C ATOM 488 C GLY A 36 13.613 6.224 2.952 1.00 0.00 C ATOM 489 O GLY A 36 13.150 7.146 3.626 1.00 0.00 O ATOM 0 H GLY A 36 13.147 3.186 2.316 1.00 0.00 H new ATOM 0 HA2 GLY A 36 13.130 5.125 1.167 1.00 0.00 H new ATOM 0 HA3 GLY A 36 11.731 5.671 2.070 1.00 0.00 H new ATOM 493 N GLY A 37 14.919 6.117 2.691 1.00 0.00 N ATOM 494 CA GLY A 37 15.799 7.294 2.616 1.00 0.00 C ATOM 495 C GLY A 37 15.348 8.323 1.553 1.00 0.00 C ATOM 496 O GLY A 37 15.897 9.425 1.475 1.00 0.00 O ATOM 0 H GLY A 37 15.393 5.229 2.528 1.00 0.00 H new ATOM 0 HA2 GLY A 37 15.831 7.779 3.592 1.00 0.00 H new ATOM 0 HA3 GLY A 37 16.814 6.967 2.389 1.00 0.00 H new ATOM 500 N ASN A 38 14.363 7.958 0.718 1.00 0.00 N ATOM 501 CA ASN A 38 13.653 8.828 -0.213 1.00 0.00 C ATOM 502 C ASN A 38 12.254 8.239 -0.509 1.00 0.00 C ATOM 503 O ASN A 38 11.991 7.103 -0.120 1.00 0.00 O ATOM 504 CB ASN A 38 14.491 8.989 -1.501 1.00 0.00 C ATOM 505 CG ASN A 38 13.926 9.990 -2.489 1.00 0.00 C ATOM 506 OD1 ASN A 38 13.381 11.032 -2.135 1.00 0.00 O ATOM 507 ND2 ASN A 38 13.960 9.664 -3.755 1.00 0.00 N ATOM 0 H ASN A 38 14.028 6.996 0.677 1.00 0.00 H new ATOM 0 HA ASN A 38 13.512 9.816 0.225 1.00 0.00 H new ATOM 0 HB2 ASN A 38 15.501 9.295 -1.228 1.00 0.00 H new ATOM 0 HB3 ASN A 38 14.574 8.019 -1.991 1.00 0.00 H new ATOM 0 HD21 ASN A 38 13.533 10.276 -4.451 1.00 0.00 H new ATOM 0 HD22 ASN A 38 14.413 8.798 -4.047 1.00 0.00 H new ATOM 514 N ALA A 39 11.365 8.969 -1.186 1.00 0.00 N ATOM 515 CA ALA A 39 10.029 8.512 -1.597 1.00 0.00 C ATOM 516 C ALA A 39 9.686 8.813 -3.072 1.00 0.00 C ATOM 517 O ALA A 39 8.704 8.301 -3.607 1.00 0.00 O ATOM 518 CB ALA A 39 9.013 9.137 -0.629 1.00 0.00 C ATOM 0 H ALA A 39 11.559 9.928 -1.475 1.00 0.00 H new ATOM 0 HA ALA A 39 9.999 7.424 -1.542 1.00 0.00 H new ATOM 0 HB1 ALA A 39 8.007 8.820 -0.903 1.00 0.00 H new ATOM 0 HB2 ALA A 39 9.232 8.812 0.388 1.00 0.00 H new ATOM 0 HB3 ALA A 39 9.079 10.224 -0.684 1.00 0.00 H new ATOM 524 N GLY A 40 10.532 9.571 -3.765 1.00 0.00 N ATOM 525 CA GLY A 40 10.386 9.981 -5.160 1.00 0.00 C ATOM 526 C GLY A 40 10.612 8.893 -6.212 1.00 0.00 C ATOM 527 O GLY A 40 10.797 9.209 -7.386 1.00 0.00 O ATOM 0 H GLY A 40 11.386 9.937 -3.345 1.00 0.00 H new ATOM 0 HA2 GLY A 40 9.383 10.385 -5.295 1.00 0.00 H new ATOM 0 HA3 GLY A 40 11.085 10.794 -5.353 1.00 0.00 H new ATOM 531 N TRP A 41 10.637 7.614 -5.802 1.00 0.00 N ATOM 532 CA TRP A 41 10.746 6.433 -6.657 1.00 0.00 C ATOM 533 C TRP A 41 9.727 6.485 -7.797 1.00 0.00 C ATOM 534 O TRP A 41 10.084 6.572 -8.970 1.00 0.00 O ATOM 535 CB TRP A 41 10.660 5.152 -5.794 1.00 0.00 C ATOM 536 CG TRP A 41 9.532 4.956 -4.819 1.00 0.00 C ATOM 537 CD1 TRP A 41 8.263 4.577 -5.107 1.00 0.00 C ATOM 538 CD2 TRP A 41 9.613 4.876 -3.367 1.00 0.00 C ATOM 539 NE1 TRP A 41 7.530 4.452 -3.946 1.00 0.00 N ATOM 540 CE2 TRP A 41 8.315 4.652 -2.837 1.00 0.00 C ATOM 541 CE3 TRP A 41 10.661 4.891 -2.439 1.00 0.00 C ATOM 542 CZ2 TRP A 41 8.056 4.564 -1.457 1.00 0.00 C ATOM 543 CZ3 TRP A 41 10.448 4.709 -1.066 1.00 0.00 C ATOM 544 CH2 TRP A 41 9.132 4.577 -0.560 1.00 0.00 C ATOM 0 H TRP A 41 10.578 7.370 -4.813 1.00 0.00 H new ATOM 0 HA TRP A 41 11.721 6.416 -7.144 1.00 0.00 H new ATOM 0 HB2 TRP A 41 10.642 4.305 -6.479 1.00 0.00 H new ATOM 0 HB3 TRP A 41 11.589 5.084 -5.227 1.00 0.00 H new ATOM 0 HD1 TRP A 41 7.881 4.399 -6.102 1.00 0.00 H new ATOM 0 HE1 TRP A 41 6.533 4.238 -3.915 1.00 0.00 H new ATOM 0 HE3 TRP A 41 11.669 5.048 -2.794 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 7.042 4.487 -1.094 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 11.290 4.669 -0.391 1.00 0.00 H new ATOM 0 HH2 TRP A 41 8.960 4.488 0.503 1.00 0.00 H new ATOM 555 N ASN A 42 8.455 6.489 -7.399 1.00 0.00 N ATOM 556 CA ASN A 42 7.289 7.021 -8.099 1.00 0.00 C ATOM 557 C ASN A 42 6.180 7.455 -7.107 1.00 0.00 C ATOM 558 O ASN A 42 5.041 7.640 -7.532 1.00 0.00 O ATOM 559 CB ASN A 42 6.793 6.034 -9.194 1.00 0.00 C ATOM 560 CG ASN A 42 5.982 4.821 -8.734 1.00 0.00 C ATOM 561 OD1 ASN A 42 4.776 4.720 -8.909 1.00 0.00 O ATOM 562 ND2 ASN A 42 6.620 3.829 -8.151 1.00 0.00 N ATOM 0 H ASN A 42 8.193 6.084 -6.500 1.00 0.00 H new ATOM 0 HA ASN A 42 7.587 7.929 -8.624 1.00 0.00 H new ATOM 0 HB2 ASN A 42 6.185 6.596 -9.903 1.00 0.00 H new ATOM 0 HB3 ASN A 42 7.664 5.670 -9.739 1.00 0.00 H new ATOM 0 HD21 ASN A 42 6.109 2.997 -7.855 1.00 0.00 H new ATOM 0 HD22 ASN A 42 7.626 3.891 -7.995 1.00 0.00 H new ATOM 569 N LYS A 43 6.485 7.542 -5.793 1.00 0.00 N ATOM 570 CA LYS A 43 5.605 7.156 -4.673 1.00 0.00 C ATOM 571 C LYS A 43 4.936 5.797 -4.846 1.00 0.00 C ATOM 572 O LYS A 43 5.031 5.173 -5.891 1.00 0.00 O ATOM 573 CB LYS A 43 4.522 8.225 -4.416 1.00 0.00 C ATOM 574 CG LYS A 43 5.071 9.518 -3.837 1.00 0.00 C ATOM 575 CD LYS A 43 5.670 9.369 -2.419 1.00 0.00 C ATOM 576 CE LYS A 43 4.573 9.069 -1.383 1.00 0.00 C ATOM 577 NZ LYS A 43 5.104 8.967 -0.011 1.00 0.00 N ATOM 0 H LYS A 43 7.386 7.897 -5.474 1.00 0.00 H new ATOM 0 HA LYS A 43 6.269 7.079 -3.812 1.00 0.00 H new ATOM 0 HB2 LYS A 43 4.010 8.444 -5.353 1.00 0.00 H new ATOM 0 HB3 LYS A 43 3.776 7.818 -3.733 1.00 0.00 H new ATOM 0 HG2 LYS A 43 5.839 9.906 -4.506 1.00 0.00 H new ATOM 0 HG3 LYS A 43 4.272 10.258 -3.806 1.00 0.00 H new ATOM 0 HD2 LYS A 43 6.408 8.566 -2.415 1.00 0.00 H new ATOM 0 HD3 LYS A 43 6.194 10.285 -2.144 1.00 0.00 H new ATOM 0 HE2 LYS A 43 3.819 9.855 -1.420 1.00 0.00 H new ATOM 0 HE3 LYS A 43 4.074 8.136 -1.646 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 4.326 8.764 0.648 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 5.805 8.200 0.034 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 5.557 9.865 0.254 1.00 0.00 H new ATOM 591 N CYS A 44 4.242 5.328 -3.810 1.00 0.00 N ATOM 592 CA CYS A 44 2.839 4.934 -3.966 1.00 0.00 C ATOM 593 C CYS A 44 1.984 5.441 -2.780 1.00 0.00 C ATOM 594 O CYS A 44 2.575 5.773 -1.726 1.00 0.00 O ATOM 595 CB CYS A 44 2.704 3.409 -4.165 1.00 0.00 C ATOM 596 SG CYS A 44 3.180 2.731 -5.792 1.00 0.00 S ATOM 597 OXT CYS A 44 0.740 5.501 -2.892 1.00 0.00 O ATOM 0 H CYS A 44 4.618 5.212 -2.869 1.00 0.00 H new ATOM 0 HA CYS A 44 2.454 5.409 -4.869 1.00 0.00 H new ATOM 0 HB2 CYS A 44 3.308 2.915 -3.404 1.00 0.00 H new ATOM 0 HB3 CYS A 44 1.666 3.135 -3.976 1.00 0.00 H new