USER MOD reduce.3.24.130724 H: found=0, std=0, add=201, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 195 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 36 CYS SG : rot 167:sc= 1.01 USER MOD Set 1.2: A 39 CYS SG : rot -46:sc= -0.355 USER MOD Set 1.3: A 44 HIS : no HE2:sc= -1.36 K(o=0.58,f=-11) USER MOD Set 1.4: A 49 CYS SG : rot 52:sc= 1.28 USER MOD Set 2.1: A 15 CYS SG : rot 171:sc= 0.925 USER MOD Set 2.2: A 17 ASN : amide:sc= -0.0647 X(o=-0.42,f=-0.46) USER MOD Set 2.3: A 18 CYS SG : rot -48:sc= -0.395 USER MOD Set 2.4: A 23 HIS : no HE2:sc= -0.607 K(o=-0.42,f=-6.2) USER MOD Set 2.5: A 28 CYS SG : rot 60:sc= -0.274 USER MOD Single : A 20 LYS NZ :NH3+ 167:sc=-0.00364 (180deg=-0.106) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 ASN : amide:sc= 0 X(o=0,f=0.34) USER MOD Single : A 38 LYS NZ :NH3+ -151:sc= -0.314 (180deg=-1.25) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 46 MET CE :methyl -157:sc= -3.94! (180deg=-7.03!) USER MOD Single : A 47 LYS NZ :NH3+ 163:sc= -1.7 (180deg=-2.08!) USER MOD ----------------------------------------------------------------- ATOM 263 N CYS A 15 2.258 4.156 10.927 1.00 0.00 N ATOM 264 CA CYS A 15 3.497 4.938 10.953 1.00 0.00 C ATOM 265 C CYS A 15 3.412 6.002 12.046 1.00 0.00 C ATOM 266 O CYS A 15 2.635 6.958 11.920 1.00 0.00 O ATOM 267 CB CYS A 15 3.761 5.547 9.581 1.00 0.00 C ATOM 268 SG CYS A 15 5.384 6.310 9.367 1.00 0.00 S ATOM 0 HA CYS A 15 4.339 4.287 11.187 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.643 4.767 8.828 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.997 6.299 9.383 1.00 0.00 H new ATOM 0 HG CYS A 15 5.562 6.607 8.114 1.00 0.00 H new ATOM 273 N PHE A 16 4.520 6.106 12.794 1.00 0.00 N ATOM 274 CA PHE A 16 4.587 7.072 13.884 1.00 0.00 C ATOM 275 C PHE A 16 4.490 8.495 13.346 1.00 0.00 C ATOM 276 O PHE A 16 4.215 9.433 14.098 1.00 0.00 O ATOM 277 CB PHE A 16 5.867 6.940 14.749 1.00 0.00 C ATOM 278 CG PHE A 16 5.555 6.742 16.205 1.00 0.00 C ATOM 279 CD1 PHE A 16 4.846 7.668 16.969 1.00 0.00 C ATOM 280 CD2 PHE A 16 5.953 5.535 16.785 1.00 0.00 C ATOM 281 CE1 PHE A 16 4.567 7.414 18.316 1.00 0.00 C ATOM 282 CE2 PHE A 16 5.688 5.263 18.117 1.00 0.00 C ATOM 283 CZ PHE A 16 5.019 6.213 18.891 1.00 0.00 C ATOM 0 H PHE A 16 5.361 5.544 12.664 1.00 0.00 H new ATOM 0 HA PHE A 16 3.736 6.851 14.529 1.00 0.00 H new ATOM 0 HB2 PHE A 16 6.460 6.099 14.390 1.00 0.00 H new ATOM 0 HB3 PHE A 16 6.477 7.835 14.629 1.00 0.00 H new ATOM 0 HD1 PHE A 16 4.509 8.589 16.517 1.00 0.00 H new ATOM 0 HD2 PHE A 16 6.475 4.803 16.186 1.00 0.00 H new ATOM 0 HE1 PHE A 16 4.013 8.129 18.905 1.00 0.00 H new ATOM 0 HE2 PHE A 16 5.996 4.324 18.553 1.00 0.00 H new ATOM 0 HZ PHE A 16 4.847 6.024 19.940 1.00 0.00 H new ATOM 293 N ASN A 17 4.911 8.673 12.098 1.00 0.00 N ATOM 294 CA ASN A 17 5.286 10.006 11.610 1.00 0.00 C ATOM 295 C ASN A 17 4.134 10.610 10.817 1.00 0.00 C ATOM 296 O ASN A 17 3.830 11.797 10.949 1.00 0.00 O ATOM 297 CB ASN A 17 6.607 9.936 10.844 1.00 0.00 C ATOM 298 CG ASN A 17 7.179 11.301 10.515 1.00 0.00 C ATOM 299 OD1 ASN A 17 7.817 11.938 11.374 1.00 0.00 O ATOM 300 ND2 ASN A 17 6.665 11.894 9.427 1.00 0.00 N ATOM 0 H ASN A 17 5.002 7.925 11.410 1.00 0.00 H new ATOM 0 HA ASN A 17 5.465 10.682 12.446 1.00 0.00 H new ATOM 0 HB2 ASN A 17 7.333 9.378 11.435 1.00 0.00 H new ATOM 0 HB3 ASN A 17 6.454 9.380 9.919 1.00 0.00 H new ATOM 0 HD21 ASN A 17 6.792 12.896 9.284 1.00 0.00 H new ATOM 0 HD22 ASN A 17 6.147 11.343 8.742 1.00 0.00 H new ATOM 307 N CYS A 18 3.743 9.883 9.764 1.00 0.00 N ATOM 308 CA CYS A 18 2.728 10.375 8.846 1.00 0.00 C ATOM 309 C CYS A 18 1.338 9.943 9.288 1.00 0.00 C ATOM 310 O CYS A 18 0.329 10.505 8.865 1.00 0.00 O ATOM 311 CB CYS A 18 3.030 9.982 7.405 1.00 0.00 C ATOM 312 SG CYS A 18 3.176 8.212 7.096 1.00 0.00 S ATOM 0 H CYS A 18 4.114 8.961 9.534 1.00 0.00 H new ATOM 0 HA CYS A 18 2.750 11.464 8.876 1.00 0.00 H new ATOM 0 HB2 CYS A 18 2.242 10.381 6.766 1.00 0.00 H new ATOM 0 HB3 CYS A 18 3.960 10.464 7.103 1.00 0.00 H new ATOM 0 HG CYS A 18 3.948 7.677 7.994 1.00 0.00 H new ATOM 317 N GLY A 19 1.291 8.812 9.992 1.00 0.00 N ATOM 318 CA GLY A 19 0.029 8.274 10.478 1.00 0.00 C ATOM 319 C GLY A 19 -0.486 7.188 9.538 1.00 0.00 C ATOM 320 O GLY A 19 -1.375 6.414 9.895 1.00 0.00 O ATOM 0 H GLY A 19 2.111 8.256 10.236 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.163 7.863 11.479 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -0.707 9.074 10.558 1.00 0.00 H new ATOM 324 N LYS A 20 -0.137 7.340 8.262 1.00 0.00 N ATOM 325 CA LYS A 20 -0.646 6.456 7.224 1.00 0.00 C ATOM 326 C LYS A 20 -0.197 5.020 7.482 1.00 0.00 C ATOM 327 O LYS A 20 0.561 4.756 8.419 1.00 0.00 O ATOM 328 CB LYS A 20 -0.182 6.884 5.831 1.00 0.00 C ATOM 329 CG LYS A 20 -1.199 7.743 5.076 1.00 0.00 C ATOM 330 CD LYS A 20 -0.631 9.074 4.623 1.00 0.00 C ATOM 331 CE LYS A 20 -1.639 10.116 4.349 1.00 0.00 C ATOM 332 NZ LYS A 20 -2.265 10.617 5.579 1.00 0.00 N ATOM 0 H LYS A 20 0.495 8.067 7.926 1.00 0.00 H new ATOM 0 HA LYS A 20 -1.734 6.517 7.257 1.00 0.00 H new ATOM 0 HB2 LYS A 20 0.751 7.440 5.924 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.036 5.993 5.242 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -1.557 7.192 4.206 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -2.062 7.922 5.717 1.00 0.00 H new ATOM 0 HD2 LYS A 20 0.052 9.441 5.389 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.041 8.913 3.721 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -1.169 10.944 3.819 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -2.408 9.712 3.690 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -2.796 11.486 5.369 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -2.914 9.897 5.956 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -1.529 10.823 6.284 1.00 0.00 H new ATOM 346 N GLU A 21 -0.938 4.087 6.881 1.00 0.00 N ATOM 347 CA GLU A 21 -0.673 2.671 7.076 1.00 0.00 C ATOM 348 C GLU A 21 0.303 2.163 6.013 1.00 0.00 C ATOM 349 O GLU A 21 0.098 2.393 4.819 1.00 0.00 O ATOM 350 CB GLU A 21 -2.016 1.932 6.984 1.00 0.00 C ATOM 351 CG GLU A 21 -2.639 1.546 5.770 1.00 0.00 C ATOM 352 CD GLU A 21 -4.138 1.591 5.724 1.00 0.00 C ATOM 353 OE1 GLU A 21 -4.578 2.752 5.879 1.00 0.00 O ATOM 354 OE2 GLU A 21 -4.838 0.649 5.391 1.00 0.00 O ATOM 0 H GLU A 21 -1.721 4.290 6.260 1.00 0.00 H new ATOM 0 HA GLU A 21 -0.214 2.495 8.049 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -1.898 1.018 7.567 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -2.740 2.555 7.510 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -2.257 2.187 4.976 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -2.324 0.529 5.537 1.00 0.00 H new ATOM 361 N GLY A 22 1.167 1.238 6.426 1.00 0.00 N ATOM 362 CA GLY A 22 1.866 0.369 5.486 1.00 0.00 C ATOM 363 C GLY A 22 3.323 0.794 5.340 1.00 0.00 C ATOM 364 O GLY A 22 4.024 0.327 4.436 1.00 0.00 O ATOM 0 H GLY A 22 1.399 1.072 7.405 1.00 0.00 H new ATOM 0 HA2 GLY A 22 1.816 -0.664 5.832 1.00 0.00 H new ATOM 0 HA3 GLY A 22 1.373 0.404 4.515 1.00 0.00 H new ATOM 368 N HIS A 23 3.840 1.450 6.376 1.00 0.00 N ATOM 369 CA HIS A 23 5.284 1.534 6.586 1.00 0.00 C ATOM 370 C HIS A 23 5.586 2.041 7.989 1.00 0.00 C ATOM 371 O HIS A 23 4.701 2.522 8.697 1.00 0.00 O ATOM 372 CB HIS A 23 6.010 2.421 5.546 1.00 0.00 C ATOM 373 CG HIS A 23 5.588 3.859 5.608 1.00 0.00 C ATOM 374 ND1 HIS A 23 4.533 4.386 4.908 1.00 0.00 N ATOM 375 CD2 HIS A 23 6.029 4.853 6.422 1.00 0.00 C ATOM 376 CE1 HIS A 23 4.332 5.635 5.296 1.00 0.00 C ATOM 377 NE2 HIS A 23 5.192 5.927 6.248 1.00 0.00 N ATOM 0 H HIS A 23 3.282 1.930 7.082 1.00 0.00 H new ATOM 0 HA HIS A 23 5.666 0.521 6.459 1.00 0.00 H new ATOM 0 HB2 HIS A 23 7.086 2.356 5.709 1.00 0.00 H new ATOM 0 HB3 HIS A 23 5.815 2.033 4.546 1.00 0.00 H new ATOM 0 HD1 HIS A 23 3.989 3.893 4.200 1.00 0.00 H new ATOM 0 HD2 HIS A 23 6.881 4.807 7.084 1.00 0.00 H new ATOM 0 HE1 HIS A 23 3.585 6.305 4.897 1.00 0.00 H new ATOM 385 N ILE A 24 6.779 1.685 8.472 1.00 0.00 N ATOM 386 CA ILE A 24 7.219 2.140 9.786 1.00 0.00 C ATOM 387 C ILE A 24 8.031 3.425 9.652 1.00 0.00 C ATOM 388 O ILE A 24 8.337 3.867 8.543 1.00 0.00 O ATOM 389 CB ILE A 24 8.037 1.003 10.508 1.00 0.00 C ATOM 390 CG1 ILE A 24 9.292 0.666 9.661 1.00 0.00 C ATOM 391 CG2 ILE A 24 7.182 -0.247 10.806 1.00 0.00 C ATOM 392 CD1 ILE A 24 10.352 -0.186 10.399 1.00 0.00 C ATOM 0 H ILE A 24 7.446 1.092 7.979 1.00 0.00 H new ATOM 0 HA ILE A 24 6.348 2.362 10.403 1.00 0.00 H new ATOM 0 HB ILE A 24 8.355 1.371 11.484 1.00 0.00 H new ATOM 0 HG12 ILE A 24 8.977 0.134 8.763 1.00 0.00 H new ATOM 0 HG13 ILE A 24 9.755 1.597 9.334 1.00 0.00 H new ATOM 0 HG21 ILE A 24 7.796 -0.998 11.304 1.00 0.00 H new ATOM 0 HG22 ILE A 24 6.349 0.028 11.453 1.00 0.00 H new ATOM 0 HG23 ILE A 24 6.796 -0.655 9.872 1.00 0.00 H new ATOM 0 HD11 ILE A 24 11.195 -0.375 9.734 1.00 0.00 H new ATOM 0 HD12 ILE A 24 10.700 0.350 11.282 1.00 0.00 H new ATOM 0 HD13 ILE A 24 9.909 -1.135 10.702 1.00 0.00 H new ATOM 404 N ALA A 25 8.249 4.085 10.782 1.00 0.00 N ATOM 405 CA ALA A 25 8.669 5.495 10.760 1.00 0.00 C ATOM 406 C ALA A 25 10.153 5.593 10.441 1.00 0.00 C ATOM 407 O ALA A 25 10.557 6.439 9.626 1.00 0.00 O ATOM 408 CB ALA A 25 8.344 6.102 12.128 1.00 0.00 C ATOM 0 H ALA A 25 8.147 3.683 11.714 1.00 0.00 H new ATOM 0 HA ALA A 25 8.138 6.047 9.985 1.00 0.00 H new ATOM 0 HB1 ALA A 25 8.645 7.150 12.142 1.00 0.00 H new ATOM 0 HB2 ALA A 25 7.272 6.030 12.313 1.00 0.00 H new ATOM 0 HB3 ALA A 25 8.883 5.559 12.904 1.00 0.00 H new ATOM 414 N LYS A 26 10.865 4.501 10.721 1.00 0.00 N ATOM 415 CA LYS A 26 12.237 4.334 10.267 1.00 0.00 C ATOM 416 C LYS A 26 12.310 4.386 8.743 1.00 0.00 C ATOM 417 O LYS A 26 13.392 4.524 8.169 1.00 0.00 O ATOM 418 CB LYS A 26 12.835 3.008 10.745 1.00 0.00 C ATOM 419 CG LYS A 26 13.601 3.114 12.064 1.00 0.00 C ATOM 420 CD LYS A 26 14.867 3.942 11.954 1.00 0.00 C ATOM 421 CE LYS A 26 14.852 5.199 12.725 1.00 0.00 C ATOM 422 NZ LYS A 26 16.116 5.937 12.603 1.00 0.00 N ATOM 0 H LYS A 26 10.507 3.716 11.265 1.00 0.00 H new ATOM 0 HA LYS A 26 12.814 5.154 10.695 1.00 0.00 H new ATOM 0 HB2 LYS A 26 12.033 2.279 10.860 1.00 0.00 H new ATOM 0 HB3 LYS A 26 13.506 2.625 9.976 1.00 0.00 H new ATOM 0 HG2 LYS A 26 12.951 3.554 12.820 1.00 0.00 H new ATOM 0 HG3 LYS A 26 13.858 2.113 12.409 1.00 0.00 H new ATOM 0 HD2 LYS A 26 15.710 3.337 12.288 1.00 0.00 H new ATOM 0 HD3 LYS A 26 15.040 4.178 10.904 1.00 0.00 H new ATOM 0 HE2 LYS A 26 14.031 5.827 12.378 1.00 0.00 H new ATOM 0 HE3 LYS A 26 14.662 4.977 13.775 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 16.062 6.813 13.160 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 16.897 5.349 12.958 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 16.286 6.172 11.604 1.00 0.00 H new ATOM 436 N ASN A 27 11.214 3.963 8.114 1.00 0.00 N ATOM 437 CA ASN A 27 11.179 3.801 6.669 1.00 0.00 C ATOM 438 C ASN A 27 10.231 4.816 6.041 1.00 0.00 C ATOM 439 O ASN A 27 9.512 4.516 5.090 1.00 0.00 O ATOM 440 CB ASN A 27 10.899 2.353 6.270 1.00 0.00 C ATOM 441 CG ASN A 27 11.483 1.979 4.921 1.00 0.00 C ATOM 442 OD1 ASN A 27 11.347 2.729 3.943 1.00 0.00 O ATOM 443 ND2 ASN A 27 12.194 0.853 4.877 1.00 0.00 N ATOM 0 H ASN A 27 10.341 3.727 8.586 1.00 0.00 H new ATOM 0 HA ASN A 27 12.168 4.017 6.264 1.00 0.00 H new ATOM 0 HB2 ASN A 27 11.307 1.688 7.032 1.00 0.00 H new ATOM 0 HB3 ASN A 27 9.821 2.191 6.249 1.00 0.00 H new ATOM 0 HD21 ASN A 27 12.656 0.575 4.011 1.00 0.00 H new ATOM 0 HD22 ASN A 27 12.276 0.269 5.709 1.00 0.00 H new ATOM 450 N CYS A 28 10.182 5.998 6.646 1.00 0.00 N ATOM 451 CA CYS A 28 9.172 6.991 6.288 1.00 0.00 C ATOM 452 C CYS A 28 9.728 7.931 5.213 1.00 0.00 C ATOM 453 O CYS A 28 10.183 9.034 5.527 1.00 0.00 O ATOM 454 CB CYS A 28 8.712 7.748 7.530 1.00 0.00 C ATOM 455 SG CYS A 28 7.276 8.811 7.304 1.00 0.00 S ATOM 0 H CYS A 28 10.824 6.292 7.382 1.00 0.00 H new ATOM 0 HA CYS A 28 8.297 6.491 5.872 1.00 0.00 H new ATOM 0 HB2 CYS A 28 8.486 7.024 8.313 1.00 0.00 H new ATOM 0 HB3 CYS A 28 9.541 8.358 7.890 1.00 0.00 H new ATOM 0 HG CYS A 28 6.261 8.094 6.923 1.00 0.00 H new ATOM 585 N CYS A 36 2.532 7.540 -6.013 1.00 0.00 N ATOM 586 CA CYS A 36 1.750 6.642 -5.175 1.00 0.00 C ATOM 587 C CYS A 36 1.809 7.091 -3.717 1.00 0.00 C ATOM 588 O CYS A 36 2.863 7.014 -3.079 1.00 0.00 O ATOM 589 CB CYS A 36 2.211 5.195 -5.334 1.00 0.00 C ATOM 590 SG CYS A 36 1.065 3.966 -4.663 1.00 0.00 S ATOM 0 HA CYS A 36 0.711 6.686 -5.501 1.00 0.00 H new ATOM 0 HB2 CYS A 36 2.365 4.990 -6.393 1.00 0.00 H new ATOM 0 HB3 CYS A 36 3.177 5.079 -4.843 1.00 0.00 H new ATOM 0 HG CYS A 36 1.403 2.783 -5.083 1.00 0.00 H new ATOM 595 N TRP A 37 0.623 7.204 -3.117 1.00 0.00 N ATOM 596 CA TRP A 37 0.512 7.529 -1.706 1.00 0.00 C ATOM 597 C TRP A 37 1.135 6.434 -0.843 1.00 0.00 C ATOM 598 O TRP A 37 1.323 6.620 0.363 1.00 0.00 O ATOM 599 CB TRP A 37 -0.938 7.822 -1.312 1.00 0.00 C ATOM 600 CG TRP A 37 -1.733 8.548 -2.340 1.00 0.00 C ATOM 601 CD1 TRP A 37 -2.520 8.007 -3.319 1.00 0.00 C ATOM 602 CD2 TRP A 37 -1.727 9.966 -2.576 1.00 0.00 C ATOM 603 NE1 TRP A 37 -3.032 8.998 -4.124 1.00 0.00 N ATOM 604 CE2 TRP A 37 -2.559 10.205 -3.692 1.00 0.00 C ATOM 605 CE3 TRP A 37 -1.102 11.037 -1.945 1.00 0.00 C ATOM 606 CZ2 TRP A 37 -2.787 11.482 -4.186 1.00 0.00 C ATOM 607 CZ3 TRP A 37 -1.328 12.306 -2.436 1.00 0.00 C ATOM 608 CH2 TRP A 37 -2.150 12.529 -3.537 1.00 0.00 C ATOM 0 H TRP A 37 -0.270 7.074 -3.592 1.00 0.00 H new ATOM 0 HA TRP A 37 1.077 8.443 -1.524 1.00 0.00 H new ATOM 0 HB2 TRP A 37 -1.436 6.879 -1.088 1.00 0.00 H new ATOM 0 HB3 TRP A 37 -0.938 8.408 -0.393 1.00 0.00 H new ATOM 0 HD1 TRP A 37 -2.712 6.951 -3.443 1.00 0.00 H new ATOM 0 HE1 TRP A 37 -3.661 8.855 -4.914 1.00 0.00 H new ATOM 0 HE3 TRP A 37 -0.457 10.879 -1.093 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 -3.431 11.652 -5.036 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 -0.855 13.149 -1.954 1.00 0.00 H new ATOM 0 HH2 TRP A 37 -2.295 13.538 -3.893 1.00 0.00 H new ATOM 619 N LYS A 38 1.070 5.212 -1.371 1.00 0.00 N ATOM 620 CA LYS A 38 1.442 4.028 -0.608 1.00 0.00 C ATOM 621 C LYS A 38 2.961 3.854 -0.617 1.00 0.00 C ATOM 622 O LYS A 38 3.582 3.732 0.439 1.00 0.00 O ATOM 623 CB LYS A 38 0.805 2.764 -1.196 1.00 0.00 C ATOM 624 CG LYS A 38 1.079 1.498 -0.390 1.00 0.00 C ATOM 625 CD LYS A 38 0.064 1.260 0.713 1.00 0.00 C ATOM 626 CE LYS A 38 0.286 2.053 1.937 1.00 0.00 C ATOM 627 NZ LYS A 38 -0.619 3.207 2.018 1.00 0.00 N ATOM 0 H LYS A 38 0.763 5.019 -2.324 1.00 0.00 H new ATOM 0 HA LYS A 38 1.082 4.168 0.411 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -0.273 2.912 -1.266 1.00 0.00 H new ATOM 0 HB3 LYS A 38 1.174 2.623 -2.212 1.00 0.00 H new ATOM 0 HG2 LYS A 38 1.083 0.640 -1.063 1.00 0.00 H new ATOM 0 HG3 LYS A 38 2.075 1.563 0.049 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -0.931 1.483 0.327 1.00 0.00 H new ATOM 0 HD3 LYS A 38 0.074 0.202 0.975 1.00 0.00 H new ATOM 0 HE2 LYS A 38 0.142 1.418 2.811 1.00 0.00 H new ATOM 0 HE3 LYS A 38 1.319 2.400 1.961 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -0.161 3.971 2.555 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -0.840 3.543 1.059 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -1.498 2.926 2.498 1.00 0.00 H new ATOM 641 N CYS A 39 3.479 3.524 -1.800 1.00 0.00 N ATOM 642 CA CYS A 39 4.859 3.078 -1.929 1.00 0.00 C ATOM 643 C CYS A 39 5.776 4.247 -2.258 1.00 0.00 C ATOM 644 O CYS A 39 6.968 4.231 -1.958 1.00 0.00 O ATOM 645 CB CYS A 39 4.990 1.941 -2.936 1.00 0.00 C ATOM 646 SG CYS A 39 4.369 2.308 -4.592 1.00 0.00 S ATOM 0 H CYS A 39 2.962 3.558 -2.679 1.00 0.00 H new ATOM 0 HA CYS A 39 5.176 2.677 -0.966 1.00 0.00 H new ATOM 0 HB2 CYS A 39 6.041 1.664 -3.012 1.00 0.00 H new ATOM 0 HB3 CYS A 39 4.458 1.071 -2.550 1.00 0.00 H new ATOM 0 HG CYS A 39 3.208 2.885 -4.502 1.00 0.00 H new ATOM 651 N GLY A 40 5.196 5.271 -2.879 1.00 0.00 N ATOM 652 CA GLY A 40 5.938 6.478 -3.209 1.00 0.00 C ATOM 653 C GLY A 40 6.748 6.276 -4.486 1.00 0.00 C ATOM 654 O GLY A 40 7.628 7.075 -4.808 1.00 0.00 O ATOM 0 H GLY A 40 4.216 5.286 -3.162 1.00 0.00 H new ATOM 0 HA2 GLY A 40 5.248 7.312 -3.337 1.00 0.00 H new ATOM 0 HA3 GLY A 40 6.604 6.739 -2.386 1.00 0.00 H new ATOM 658 N LYS A 41 6.291 5.335 -5.308 1.00 0.00 N ATOM 659 CA LYS A 41 6.795 5.203 -6.670 1.00 0.00 C ATOM 660 C LYS A 41 5.848 5.886 -7.651 1.00 0.00 C ATOM 661 O LYS A 41 4.869 6.517 -7.251 1.00 0.00 O ATOM 662 CB LYS A 41 6.962 3.737 -7.072 1.00 0.00 C ATOM 663 CG LYS A 41 8.382 3.202 -6.883 1.00 0.00 C ATOM 664 CD LYS A 41 8.507 2.241 -5.716 1.00 0.00 C ATOM 665 CE LYS A 41 9.887 2.006 -5.254 1.00 0.00 C ATOM 666 NZ LYS A 41 10.459 0.779 -5.822 1.00 0.00 N ATOM 0 H LYS A 41 5.574 4.655 -5.055 1.00 0.00 H new ATOM 0 HA LYS A 41 7.773 5.683 -6.702 1.00 0.00 H new ATOM 0 HB2 LYS A 41 6.274 3.129 -6.485 1.00 0.00 H new ATOM 0 HB3 LYS A 41 6.677 3.622 -8.118 1.00 0.00 H new ATOM 0 HG2 LYS A 41 8.698 2.698 -7.796 1.00 0.00 H new ATOM 0 HG3 LYS A 41 9.062 4.040 -6.730 1.00 0.00 H new ATOM 0 HD2 LYS A 41 7.920 2.626 -4.882 1.00 0.00 H new ATOM 0 HD3 LYS A 41 8.067 1.286 -6.001 1.00 0.00 H new ATOM 0 HE2 LYS A 41 10.510 2.857 -5.529 1.00 0.00 H new ATOM 0 HE3 LYS A 41 9.898 1.941 -4.166 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 11.430 0.653 -5.470 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 9.880 -0.037 -5.539 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 10.473 0.850 -6.859 1.00 0.00 H new ATOM 680 N GLU A 42 6.263 5.920 -8.915 1.00 0.00 N ATOM 681 CA GLU A 42 5.586 6.735 -9.916 1.00 0.00 C ATOM 682 C GLU A 42 5.020 5.852 -11.024 1.00 0.00 C ATOM 683 O GLU A 42 5.688 5.594 -12.027 1.00 0.00 O ATOM 684 CB GLU A 42 6.614 7.731 -10.469 1.00 0.00 C ATOM 685 CG GLU A 42 7.545 8.452 -9.678 1.00 0.00 C ATOM 686 CD GLU A 42 8.716 9.065 -10.386 1.00 0.00 C ATOM 687 OE1 GLU A 42 8.704 10.172 -10.898 1.00 0.00 O ATOM 688 OE2 GLU A 42 9.733 8.340 -10.333 1.00 0.00 O ATOM 0 H GLU A 42 7.062 5.394 -9.268 1.00 0.00 H new ATOM 0 HA GLU A 42 4.746 7.273 -9.476 1.00 0.00 H new ATOM 0 HB2 GLU A 42 7.204 7.179 -11.201 1.00 0.00 H new ATOM 0 HB3 GLU A 42 6.043 8.479 -11.019 1.00 0.00 H new ATOM 0 HG2 GLU A 42 7.006 9.248 -9.164 1.00 0.00 H new ATOM 0 HG3 GLU A 42 7.928 7.780 -8.911 1.00 0.00 H new ATOM 695 N GLY A 43 3.716 5.598 -10.942 1.00 0.00 N ATOM 696 CA GLY A 43 2.976 5.037 -12.066 1.00 0.00 C ATOM 697 C GLY A 43 1.996 3.973 -11.582 1.00 0.00 C ATOM 698 O GLY A 43 1.778 2.966 -12.261 1.00 0.00 O ATOM 0 H GLY A 43 3.152 5.772 -10.110 1.00 0.00 H new ATOM 0 HA2 GLY A 43 2.436 5.829 -12.585 1.00 0.00 H new ATOM 0 HA3 GLY A 43 3.670 4.601 -12.785 1.00 0.00 H new ATOM 702 N HIS A 44 1.224 4.331 -10.558 1.00 0.00 N ATOM 703 CA HIS A 44 0.030 3.570 -10.200 1.00 0.00 C ATOM 704 C HIS A 44 -0.672 4.221 -9.013 1.00 0.00 C ATOM 705 O HIS A 44 -0.125 5.124 -8.376 1.00 0.00 O ATOM 706 CB HIS A 44 0.316 2.084 -9.874 1.00 0.00 C ATOM 707 CG HIS A 44 1.205 1.908 -8.682 1.00 0.00 C ATOM 708 ND1 HIS A 44 2.506 1.478 -8.742 1.00 0.00 N ATOM 709 CD2 HIS A 44 0.900 1.986 -7.360 1.00 0.00 C ATOM 710 CE1 HIS A 44 2.998 1.414 -7.515 1.00 0.00 C ATOM 711 NE2 HIS A 44 2.054 1.743 -6.661 1.00 0.00 N ATOM 0 H HIS A 44 1.403 5.140 -9.964 1.00 0.00 H new ATOM 0 HA HIS A 44 -0.612 3.584 -11.081 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -0.628 1.569 -9.696 1.00 0.00 H new ATOM 0 HB3 HIS A 44 0.780 1.610 -10.739 1.00 0.00 H new ATOM 0 HD1 HIS A 44 3.013 1.245 -9.596 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -0.071 2.200 -6.938 1.00 0.00 H new ATOM 0 HE1 HIS A 44 4.010 1.137 -7.257 1.00 0.00 H new ATOM 719 N GLN A 45 -1.739 3.568 -8.559 1.00 0.00 N ATOM 720 CA GLN A 45 -2.391 3.939 -7.312 1.00 0.00 C ATOM 721 C GLN A 45 -2.562 2.719 -6.414 1.00 0.00 C ATOM 722 O GLN A 45 -2.164 1.610 -6.770 1.00 0.00 O ATOM 723 CB GLN A 45 -3.730 4.650 -7.534 1.00 0.00 C ATOM 724 CG GLN A 45 -3.889 5.919 -6.720 1.00 0.00 C ATOM 725 CD GLN A 45 -5.033 6.784 -7.189 1.00 0.00 C ATOM 726 OE1 GLN A 45 -4.853 7.796 -7.861 1.00 0.00 O ATOM 727 NE2 GLN A 45 -6.240 6.391 -6.788 1.00 0.00 N ATOM 0 H GLN A 45 -2.169 2.778 -9.040 1.00 0.00 H new ATOM 0 HA GLN A 45 -1.739 4.655 -6.812 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -3.831 4.892 -8.592 1.00 0.00 H new ATOM 0 HB3 GLN A 45 -4.541 3.965 -7.285 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -4.046 5.655 -5.674 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -2.964 6.493 -6.769 1.00 0.00 H new ATOM 0 HE21 GLN A 45 -6.341 5.543 -6.231 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -7.064 6.938 -7.038 1.00 0.00 H new ATOM 736 N MET A 46 -2.976 2.976 -5.176 1.00 0.00 N ATOM 737 CA MET A 46 -2.986 1.945 -4.147 1.00 0.00 C ATOM 738 C MET A 46 -3.918 0.807 -4.543 1.00 0.00 C ATOM 739 O MET A 46 -3.568 -0.368 -4.440 1.00 0.00 O ATOM 740 CB MET A 46 -3.353 2.536 -2.786 1.00 0.00 C ATOM 741 CG MET A 46 -2.603 1.876 -1.671 1.00 0.00 C ATOM 742 SD MET A 46 -3.379 0.269 -1.281 1.00 0.00 S ATOM 743 CE MET A 46 -1.990 -0.565 -0.493 1.00 0.00 C ATOM 0 H MET A 46 -3.308 3.888 -4.863 1.00 0.00 H new ATOM 0 HA MET A 46 -1.981 1.532 -4.057 1.00 0.00 H new ATOM 0 HB2 MET A 46 -3.139 3.605 -2.785 1.00 0.00 H new ATOM 0 HB3 MET A 46 -4.424 2.425 -2.619 1.00 0.00 H new ATOM 0 HG2 MET A 46 -1.561 1.729 -1.956 1.00 0.00 H new ATOM 0 HG3 MET A 46 -2.605 2.516 -0.789 1.00 0.00 H new ATOM 0 HE1 MET A 46 -2.129 -1.644 -0.558 1.00 0.00 H new ATOM 0 HE2 MET A 46 -1.065 -0.287 -0.998 1.00 0.00 H new ATOM 0 HE3 MET A 46 -1.935 -0.269 0.555 1.00 0.00 H new ATOM 753 N LYS A 47 -5.008 1.177 -5.214 1.00 0.00 N ATOM 754 CA LYS A 47 -5.983 0.199 -5.671 1.00 0.00 C ATOM 755 C LYS A 47 -5.345 -0.776 -6.654 1.00 0.00 C ATOM 756 O LYS A 47 -5.755 -1.931 -6.760 1.00 0.00 O ATOM 757 CB LYS A 47 -7.187 0.866 -6.341 1.00 0.00 C ATOM 758 CG LYS A 47 -7.875 1.918 -5.471 1.00 0.00 C ATOM 759 CD LYS A 47 -8.711 1.317 -4.357 1.00 0.00 C ATOM 760 CE LYS A 47 -7.956 0.956 -3.143 1.00 0.00 C ATOM 761 NZ LYS A 47 -6.949 1.966 -2.795 1.00 0.00 N ATOM 0 H LYS A 47 -5.234 2.143 -5.450 1.00 0.00 H new ATOM 0 HA LYS A 47 -6.330 -0.339 -4.789 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -6.861 1.334 -7.270 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -7.913 0.098 -6.609 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -7.119 2.572 -5.037 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -8.512 2.540 -6.100 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -9.492 2.027 -4.084 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -9.209 0.425 -4.737 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -8.648 0.833 -2.310 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -7.466 -0.006 -3.295 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -6.648 1.831 -1.809 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -6.127 1.868 -3.424 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -7.358 2.916 -2.905 1.00 0.00 H new ATOM 775 N ASP A 48 -4.185 -0.373 -7.173 1.00 0.00 N ATOM 776 CA ASP A 48 -3.460 -1.201 -8.127 1.00 0.00 C ATOM 777 C ASP A 48 -1.954 -1.069 -7.909 1.00 0.00 C ATOM 778 O ASP A 48 -1.163 -1.332 -8.817 1.00 0.00 O ATOM 779 CB ASP A 48 -3.908 -0.933 -9.562 1.00 0.00 C ATOM 780 CG ASP A 48 -4.276 -2.193 -10.321 1.00 0.00 C ATOM 781 OD1 ASP A 48 -5.064 -3.018 -9.837 1.00 0.00 O ATOM 782 OD2 ASP A 48 -3.718 -2.355 -11.429 1.00 0.00 O ATOM 0 H ASP A 48 -3.733 0.514 -6.949 1.00 0.00 H new ATOM 0 HA ASP A 48 -3.706 -2.248 -7.948 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -4.767 -0.262 -9.548 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -3.109 -0.417 -10.094 1.00 0.00 H new ATOM 787 N CYS A 49 -1.573 -0.919 -6.643 1.00 0.00 N ATOM 788 CA CYS A 49 -0.182 -1.085 -6.240 1.00 0.00 C ATOM 789 C CYS A 49 0.287 -2.506 -6.527 1.00 0.00 C ATOM 790 O CYS A 49 -0.065 -3.449 -5.821 1.00 0.00 O ATOM 791 CB CYS A 49 0.012 -0.714 -4.771 1.00 0.00 C ATOM 792 SG CYS A 49 1.722 -0.334 -4.317 1.00 0.00 S ATOM 0 H CYS A 49 -2.208 -0.683 -5.881 1.00 0.00 H new ATOM 0 HA CYS A 49 0.433 -0.404 -6.828 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -0.613 0.149 -4.541 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -0.342 -1.538 -4.151 1.00 0.00 H new ATOM 0 HG CYS A 49 2.203 0.551 -5.139 1.00 0.00 H new